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 9 ASN : amide:sc= -0.147 K(o=-0.15,f=-1.2!) USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 HIS : +bothHN:sc= 0.254 K(o=1.4,f=-5.6!) USER MOD Set 2.2: A 25 GLN : amide:sc= 1.18 K(o=1.4,f=-1.1) USER MOD Set 2.3: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 13 LYS NZ :NH3+ -176:sc= -0.53 (180deg=-0.531) USER MOD Set 3.2: A 29 ASN : amide:sc= -0.0694 K(o=-0.6,f=-8.5!) USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= -2.32! (180deg=-2.93!) USER MOD Single : A 14 THR OG1 : rot -53:sc= 0.526 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0.0383 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.591 4.473 -4.990 1.00 0.00 N ATOM 76 CA PRO A 6 4.548 4.729 -5.994 1.00 0.00 C ATOM 77 C PRO A 6 3.330 3.804 -6.048 1.00 0.00 C ATOM 78 O PRO A 6 2.353 4.107 -6.731 1.00 0.00 O ATOM 79 CB PRO A 6 5.311 4.702 -7.320 1.00 0.00 C ATOM 80 CG PRO A 6 6.363 3.615 -7.093 1.00 0.00 C ATOM 81 CD PRO A 6 6.733 3.793 -5.618 1.00 0.00 C ATOM 0 HA PRO A 6 4.061 5.669 -5.735 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.656 4.460 -8.157 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.769 5.666 -7.541 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.964 2.620 -7.291 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.227 3.748 -7.744 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.921 2.829 -5.144 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.644 4.383 -5.513 1.00 0.00 H new ATOM 89 N ILE A 7 3.423 2.660 -5.376 1.00 0.00 N ATOM 90 CA ILE A 7 2.369 1.638 -5.316 1.00 0.00 C ATOM 91 C ILE A 7 1.405 1.713 -4.130 1.00 0.00 C ATOM 92 O ILE A 7 0.290 1.205 -4.229 1.00 0.00 O ATOM 93 CB ILE A 7 3.138 0.326 -5.496 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.542 -0.569 -6.584 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.240 -0.512 -4.221 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.426 0.079 -7.965 1.00 0.00 C ATOM 0 H ILE A 7 4.254 2.406 -4.842 1.00 0.00 H new ATOM 0 HA ILE A 7 1.622 1.780 -6.097 1.00 0.00 H new ATOM 0 HB ILE A 7 4.134 0.660 -5.786 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.155 -1.466 -6.671 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.550 -0.890 -6.266 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.798 -1.425 -4.429 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.755 0.060 -3.450 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.239 -0.770 -3.874 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.993 -0.634 -8.666 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.786 0.959 -7.901 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.416 0.374 -8.313 1.00 0.00 H new ATOM 108 N CYS A 8 1.817 2.360 -3.043 1.00 0.00 N ATOM 109 CA CYS A 8 0.995 2.499 -1.832 1.00 0.00 C ATOM 110 C CYS A 8 -0.411 3.019 -2.137 1.00 0.00 C ATOM 111 O CYS A 8 -0.644 4.066 -2.738 1.00 0.00 O ATOM 112 CB CYS A 8 1.693 3.377 -0.792 1.00 0.00 C ATOM 113 SG CYS A 8 3.296 2.717 -0.205 1.00 0.00 S ATOM 0 H CYS A 8 2.732 2.806 -2.971 1.00 0.00 H new ATOM 0 HA CYS A 8 0.877 1.499 -1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.855 4.367 -1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.030 3.504 0.064 1.00 0.00 H new ATOM 119 N ASN A 9 -1.303 2.104 -1.768 1.00 0.00 N ATOM 120 CA ASN A 9 -2.771 2.106 -1.858 1.00 0.00 C ATOM 121 C ASN A 9 -3.388 1.722 -3.204 1.00 0.00 C ATOM 122 O ASN A 9 -4.610 1.761 -3.339 1.00 0.00 O ATOM 123 CB ASN A 9 -3.413 3.374 -1.293 1.00 0.00 C ATOM 124 CG ASN A 9 -3.501 3.303 0.233 1.00 0.00 C ATOM 125 OD1 ASN A 9 -3.719 2.255 0.838 1.00 0.00 O ATOM 126 ND2 ASN A 9 -3.389 4.451 0.895 1.00 0.00 N ATOM 0 H ASN A 9 -0.979 1.234 -1.346 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.025 1.270 -1.206 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.829 4.246 -1.588 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.410 3.501 -1.714 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.484 4.466 1.910 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.208 5.317 0.387 1.00 0.00 H new ATOM 133 N LYS A 10 -2.578 1.177 -4.107 1.00 0.00 N ATOM 134 CA LYS A 10 -3.026 0.737 -5.436 1.00 0.00 C ATOM 135 C LYS A 10 -3.991 -0.421 -5.171 1.00 0.00 C ATOM 136 O LYS A 10 -3.585 -1.410 -4.562 1.00 0.00 O ATOM 137 CB LYS A 10 -1.802 0.409 -6.293 1.00 0.00 C ATOM 138 CG LYS A 10 -1.811 -0.839 -7.177 1.00 0.00 C ATOM 139 CD LYS A 10 -2.533 -0.697 -8.518 1.00 0.00 C ATOM 140 CE LYS A 10 -2.310 -1.933 -9.392 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.932 -3.141 -8.832 1.00 0.00 N ATOM 0 H LYS A 10 -1.583 1.025 -3.941 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.558 1.491 -6.016 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.618 1.266 -6.941 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.947 0.327 -5.622 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.779 -1.132 -7.370 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.275 -1.653 -6.620 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.600 -0.555 -8.348 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.172 0.191 -9.038 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.715 -1.748 -10.387 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.240 -2.101 -9.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.976 -3.879 -9.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.366 -3.482 -8.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.894 -2.917 -8.507 1.00 0.00 H new ATOM 155 N PRO A 11 -5.211 -0.339 -5.695 1.00 0.00 N ATOM 156 CA PRO A 11 -6.202 -1.403 -5.481 1.00 0.00 C ATOM 157 C PRO A 11 -5.855 -2.575 -6.403 1.00 0.00 C ATOM 158 O PRO A 11 -5.423 -2.413 -7.543 1.00 0.00 O ATOM 159 CB PRO A 11 -7.545 -0.777 -5.860 1.00 0.00 C ATOM 160 CG PRO A 11 -7.331 0.705 -5.543 1.00 0.00 C ATOM 161 CD PRO A 11 -5.880 0.942 -5.968 1.00 0.00 C ATOM 0 HA PRO A 11 -6.225 -1.781 -4.459 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.782 -0.935 -6.912 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.366 -1.200 -5.281 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.023 1.340 -6.097 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.481 0.917 -4.484 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.812 1.210 -7.022 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.427 1.756 -5.402 1.00 0.00 H new ATOM 169 N CYS A 12 -5.705 -3.687 -5.689 1.00 0.00 N ATOM 170 CA CYS A 12 -5.346 -5.018 -6.201 1.00 0.00 C ATOM 171 C CYS A 12 -5.664 -6.196 -5.278 1.00 0.00 C ATOM 172 O CYS A 12 -6.289 -6.051 -4.228 1.00 0.00 O ATOM 173 CB CYS A 12 -3.825 -4.942 -6.346 1.00 0.00 C ATOM 174 SG CYS A 12 -2.882 -4.277 -4.926 1.00 0.00 S ATOM 0 H CYS A 12 -5.837 -3.690 -4.678 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.920 -5.213 -7.107 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.455 -5.945 -6.557 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.599 -4.329 -7.218 1.00 0.00 H new ATOM 180 N LYS A 13 -5.141 -7.358 -5.659 1.00 0.00 N ATOM 181 CA LYS A 13 -5.296 -8.620 -4.922 1.00 0.00 C ATOM 182 C LYS A 13 -4.035 -9.406 -4.554 1.00 0.00 C ATOM 183 O LYS A 13 -4.024 -10.081 -3.526 1.00 0.00 O ATOM 184 CB LYS A 13 -6.443 -9.505 -5.414 1.00 0.00 C ATOM 185 CG LYS A 13 -7.684 -9.360 -4.532 1.00 0.00 C ATOM 186 CD LYS A 13 -7.521 -9.887 -3.104 1.00 0.00 C ATOM 187 CE LYS A 13 -6.773 -8.922 -2.181 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.849 -9.620 -1.275 1.00 0.00 N ATOM 0 H LYS A 13 -4.584 -7.456 -6.508 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.596 -8.231 -3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.693 -9.240 -6.441 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.122 -10.547 -5.423 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.959 -8.306 -4.486 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.513 -9.886 -5.006 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.507 -10.089 -2.684 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.987 -10.837 -3.134 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.215 -8.205 -2.784 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.493 -8.353 -1.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.416 -8.934 -0.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.372 -10.334 -0.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.104 -10.087 -1.831 1.00 0.00 H new ATOM 202 N THR A 14 -3.042 -9.375 -5.439 1.00 0.00 N ATOM 203 CA THR A 14 -1.738 -10.040 -5.307 1.00 0.00 C ATOM 204 C THR A 14 -0.650 -9.027 -4.942 1.00 0.00 C ATOM 205 O THR A 14 -0.811 -7.836 -5.199 1.00 0.00 O ATOM 206 CB THR A 14 -1.251 -10.732 -6.583 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.806 -9.812 -7.582 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.256 -11.755 -7.118 1.00 0.00 C ATOM 0 H THR A 14 -3.124 -8.860 -6.315 1.00 0.00 H new ATOM 0 HA THR A 14 -1.898 -10.790 -4.532 1.00 0.00 H new ATOM 0 HB THR A 14 -0.367 -11.302 -6.296 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.505 -9.146 -7.748 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.860 -12.215 -8.023 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.428 -12.524 -6.365 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.197 -11.255 -7.347 1.00 0.00 H new ATOM 216 N HIS A 15 0.578 -9.514 -4.785 1.00 0.00 N ATOM 217 CA HIS A 15 1.696 -8.621 -4.449 1.00 0.00 C ATOM 218 C HIS A 15 2.367 -8.192 -5.757 1.00 0.00 C ATOM 219 O HIS A 15 3.108 -7.211 -5.780 1.00 0.00 O ATOM 220 CB HIS A 15 2.622 -9.305 -3.442 1.00 0.00 C ATOM 221 CG HIS A 15 3.882 -9.942 -4.030 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.989 -9.291 -4.373 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.859 -11.084 -4.713 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.610 -9.990 -5.318 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.882 -11.076 -5.564 1.00 0.00 N ATOM 0 H HIS A 15 0.827 -10.498 -4.881 1.00 0.00 H new ATOM 0 HA HIS A 15 1.363 -7.711 -3.950 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.923 -8.571 -2.695 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.056 -10.077 -2.921 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.308 -8.406 -3.978 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.136 -11.878 -4.597 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.539 -9.724 -5.800 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.074 -11.778 -6.278 1.00 0.00 H new ATOM 234 N ASP A 16 2.238 -9.008 -6.799 1.00 0.00 N ATOM 235 CA ASP A 16 2.753 -8.844 -8.165 1.00 0.00 C ATOM 236 C ASP A 16 2.134 -7.600 -8.808 1.00 0.00 C ATOM 237 O ASP A 16 2.735 -6.902 -9.621 1.00 0.00 O ATOM 238 CB ASP A 16 2.468 -10.151 -8.907 1.00 0.00 C ATOM 239 CG ASP A 16 3.087 -11.318 -8.135 1.00 0.00 C ATOM 240 OD1 ASP A 16 2.402 -11.822 -7.219 1.00 0.00 O ATOM 241 OD2 ASP A 16 4.327 -11.468 -8.193 1.00 0.00 O ATOM 0 H ASP A 16 1.723 -9.884 -6.705 1.00 0.00 H new ATOM 0 HA ASP A 16 3.828 -8.669 -8.193 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.393 -10.297 -9.009 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.881 -10.107 -9.915 1.00 0.00 H new ATOM 247 N ASP A 17 0.937 -7.281 -8.323 1.00 0.00 N ATOM 248 CA ASP A 17 0.109 -6.129 -8.710 1.00 0.00 C ATOM 249 C ASP A 17 0.812 -4.851 -8.250 1.00 0.00 C ATOM 250 O ASP A 17 0.445 -3.745 -8.647 1.00 0.00 O ATOM 251 CB ASP A 17 -1.139 -6.279 -7.837 1.00 0.00 C ATOM 252 CG ASP A 17 -2.399 -6.858 -8.482 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.957 -7.786 -7.858 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.946 -6.142 -9.349 1.00 0.00 O ATOM 0 H ASP A 17 0.487 -7.850 -7.606 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.087 -6.086 -9.781 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.879 -6.910 -6.987 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.389 -5.295 -7.439 1.00 0.00 H new ATOM 260 N CYS A 18 1.661 -5.035 -7.242 1.00 0.00 N ATOM 261 CA CYS A 18 2.504 -4.041 -6.564 1.00 0.00 C ATOM 262 C CYS A 18 3.968 -4.248 -6.959 1.00 0.00 C ATOM 263 O CYS A 18 4.872 -3.722 -6.311 1.00 0.00 O ATOM 264 CB CYS A 18 2.378 -4.249 -5.053 1.00 0.00 C ATOM 265 SG CYS A 18 0.685 -4.366 -4.369 1.00 0.00 S ATOM 0 H CYS A 18 1.792 -5.963 -6.840 1.00 0.00 H new ATOM 0 HA CYS A 18 2.186 -3.038 -6.847 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.913 -5.162 -4.791 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.889 -3.426 -4.554 1.00 0.00 H new ATOM 271 N SER A 19 4.233 -4.849 -8.116 1.00 0.00 N ATOM 272 CA SER A 19 5.576 -5.132 -8.641 1.00 0.00 C ATOM 273 C SER A 19 6.647 -4.038 -8.666 1.00 0.00 C ATOM 274 O SER A 19 7.779 -4.325 -8.280 1.00 0.00 O ATOM 275 CB SER A 19 5.479 -5.686 -10.063 1.00 0.00 C ATOM 276 OG SER A 19 4.700 -4.801 -10.872 1.00 0.00 O ATOM 0 H SER A 19 3.493 -5.167 -8.742 1.00 0.00 H new ATOM 0 HA SER A 19 5.933 -5.831 -7.885 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.476 -5.800 -10.488 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.024 -6.676 -10.048 1.00 0.00 H new ATOM 0 HG SER A 19 4.641 -5.157 -11.783 1.00 0.00 H new ATOM 282 N GLY A 20 6.239 -2.794 -8.896 1.00 0.00 N ATOM 283 CA GLY A 20 7.167 -1.654 -8.952 1.00 0.00 C ATOM 284 C GLY A 20 7.595 -1.099 -7.592 1.00 0.00 C ATOM 285 O GLY A 20 8.135 0.004 -7.526 1.00 0.00 O ATOM 0 H GLY A 20 5.263 -2.541 -9.049 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.059 -1.958 -9.500 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.699 -0.852 -9.523 1.00 0.00 H new ATOM 289 N ALA A 21 7.011 -1.679 -6.547 1.00 0.00 N ATOM 290 CA ALA A 21 7.232 -1.359 -5.129 1.00 0.00 C ATOM 291 C ALA A 21 8.575 -1.796 -4.541 1.00 0.00 C ATOM 292 O ALA A 21 9.205 -2.756 -4.979 1.00 0.00 O ATOM 293 CB ALA A 21 6.156 -2.039 -4.281 1.00 0.00 C ATOM 0 H ALA A 21 6.330 -2.429 -6.668 1.00 0.00 H new ATOM 0 HA ALA A 21 7.204 -0.270 -5.100 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.318 -1.803 -3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.173 -1.681 -4.586 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.209 -3.118 -4.423 1.00 0.00 H new ATOM 299 N TRP A 22 8.759 -1.252 -3.341 1.00 0.00 N ATOM 300 CA TRP A 22 9.901 -1.440 -2.435 1.00 0.00 C ATOM 301 C TRP A 22 9.448 -1.492 -0.975 1.00 0.00 C ATOM 302 O TRP A 22 9.978 -2.257 -0.171 1.00 0.00 O ATOM 303 CB TRP A 22 11.025 -0.417 -2.613 1.00 0.00 C ATOM 304 CG TRP A 22 10.565 1.042 -2.571 1.00 0.00 C ATOM 305 CD1 TRP A 22 10.169 1.745 -3.628 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.479 1.872 -1.460 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.827 2.973 -3.246 1.00 0.00 N ATOM 308 CE2 TRP A 22 10.002 3.089 -1.933 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.707 1.688 -0.101 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.744 4.123 -1.041 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.424 2.716 0.791 1.00 0.00 C ATOM 312 CH2 TRP A 22 9.937 3.930 0.322 1.00 0.00 C ATOM 0 H TRP A 22 8.065 -0.620 -2.942 1.00 0.00 H new ATOM 0 HA TRP A 22 10.329 -2.403 -2.715 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.769 -0.573 -1.832 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.520 -0.602 -3.566 1.00 0.00 H new ATOM 0 HD1 TRP A 22 10.131 1.376 -4.642 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.485 3.709 -3.863 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.102 0.750 0.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.393 5.077 -1.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 10.583 2.571 1.849 1.00 0.00 H new ATOM 0 HH2 TRP A 22 9.708 4.724 1.017 1.00 0.00 H new ATOM 323 N PHE A 23 8.359 -0.782 -0.692 1.00 0.00 N ATOM 324 CA PHE A 23 7.697 -0.651 0.614 1.00 0.00 C ATOM 325 C PHE A 23 6.365 -1.404 0.598 1.00 0.00 C ATOM 326 O PHE A 23 6.239 -2.478 1.183 1.00 0.00 O ATOM 327 CB PHE A 23 7.483 0.848 0.841 1.00 0.00 C ATOM 328 CG PHE A 23 6.969 1.267 2.220 1.00 0.00 C ATOM 329 CD1 PHE A 23 7.538 0.744 3.376 1.00 0.00 C ATOM 330 CD2 PHE A 23 5.990 2.249 2.310 1.00 0.00 C ATOM 331 CE1 PHE A 23 7.123 1.200 4.622 1.00 0.00 C ATOM 332 CE2 PHE A 23 5.580 2.712 3.556 1.00 0.00 C ATOM 333 CZ PHE A 23 6.148 2.186 4.711 1.00 0.00 C ATOM 0 H PHE A 23 7.879 -0.245 -1.414 1.00 0.00 H new ATOM 0 HA PHE A 23 8.297 -1.077 1.418 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.429 1.358 0.661 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.779 1.209 0.091 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.302 -0.016 3.306 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.547 2.653 1.412 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.558 0.788 5.520 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.822 3.478 3.626 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.831 2.544 5.679 1.00 0.00 H new ATOM 343 N CYS A 24 5.433 -0.918 -0.218 1.00 0.00 N ATOM 344 CA CYS A 24 4.085 -1.473 -0.398 1.00 0.00 C ATOM 345 C CYS A 24 4.030 -2.607 -1.425 1.00 0.00 C ATOM 346 O CYS A 24 2.991 -2.857 -2.033 1.00 0.00 O ATOM 347 CB CYS A 24 3.121 -0.325 -0.706 1.00 0.00 C ATOM 348 SG CYS A 24 2.924 0.898 0.641 1.00 0.00 S ATOM 0 H CYS A 24 5.598 -0.094 -0.797 1.00 0.00 H new ATOM 0 HA CYS A 24 3.773 -1.952 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.470 0.193 -1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.143 -0.745 -0.942 1.00 0.00 H new ATOM 354 N GLN A 25 4.960 -3.538 -1.233 1.00 0.00 N ATOM 355 CA GLN A 25 5.173 -4.736 -2.057 1.00 0.00 C ATOM 356 C GLN A 25 4.204 -5.911 -1.901 1.00 0.00 C ATOM 357 O GLN A 25 4.362 -6.951 -2.537 1.00 0.00 O ATOM 358 CB GLN A 25 6.584 -5.258 -1.780 1.00 0.00 C ATOM 359 CG GLN A 25 7.577 -5.097 -2.933 1.00 0.00 C ATOM 360 CD GLN A 25 7.215 -5.834 -4.223 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.599 -6.898 -4.263 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.714 -5.282 -5.326 1.00 0.00 N ATOM 0 H GLN A 25 5.623 -3.479 -0.460 1.00 0.00 H new ATOM 0 HA GLN A 25 4.999 -4.382 -3.073 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.980 -4.741 -0.906 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.519 -6.315 -1.523 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.676 -4.035 -3.158 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.554 -5.445 -2.599 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.221 -4.399 -5.270 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.589 -5.742 -6.228 1.00 0.00 H new ATOM 371 N ALA A 26 3.157 -5.702 -1.108 1.00 0.00 N ATOM 372 CA ALA A 26 2.119 -6.707 -0.839 1.00 0.00 C ATOM 373 C ALA A 26 0.734 -6.061 -0.898 1.00 0.00 C ATOM 374 O ALA A 26 0.512 -4.939 -0.446 1.00 0.00 O ATOM 375 CB ALA A 26 2.223 -7.288 0.573 1.00 0.00 C ATOM 0 H ALA A 26 2.998 -4.818 -0.624 1.00 0.00 H new ATOM 0 HA ALA A 26 2.260 -7.485 -1.589 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.434 -8.025 0.722 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.195 -7.765 0.699 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.114 -6.487 1.305 1.00 0.00 H new ATOM 381 N CYS A 27 -0.189 -6.831 -1.469 1.00 0.00 N ATOM 382 CA CYS A 27 -1.576 -6.360 -1.585 1.00 0.00 C ATOM 383 C CYS A 27 -2.356 -7.145 -0.528 1.00 0.00 C ATOM 384 O CYS A 27 -2.841 -8.255 -0.742 1.00 0.00 O ATOM 385 CB CYS A 27 -2.111 -6.507 -3.011 1.00 0.00 C ATOM 386 SG CYS A 27 -3.474 -5.315 -3.273 1.00 0.00 S ATOM 0 H CYS A 27 -0.014 -7.760 -1.851 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.673 -5.291 -1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.313 -6.328 -3.731 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.466 -7.524 -3.175 1.00 0.00 H new ATOM 392 N TRP A 28 -2.794 -6.322 0.419 1.00 0.00 N ATOM 393 CA TRP A 28 -3.550 -6.765 1.600 1.00 0.00 C ATOM 394 C TRP A 28 -4.961 -7.269 1.287 1.00 0.00 C ATOM 395 O TRP A 28 -5.571 -6.994 0.255 1.00 0.00 O ATOM 396 CB TRP A 28 -3.611 -5.629 2.623 1.00 0.00 C ATOM 397 CG TRP A 28 -2.242 -5.279 3.209 1.00 0.00 C ATOM 398 CD1 TRP A 28 -1.094 -5.159 2.548 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.929 -5.312 4.563 1.00 0.00 C ATOM 400 NE1 TRP A 28 -0.074 -5.207 3.399 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.542 -5.284 4.641 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.684 -5.263 5.729 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.102 -5.232 5.873 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -2.044 -5.187 6.961 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.656 -5.188 7.037 1.00 0.00 C ATOM 0 H TRP A 28 -2.635 -5.315 0.394 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.013 -7.622 2.007 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.035 -4.743 2.150 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.285 -5.911 3.432 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.004 -5.040 1.478 1.00 0.00 H new ATOM 0 HE1 TRP A 28 0.912 -5.188 3.140 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.763 -5.284 5.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.181 -5.226 5.924 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.630 -5.127 7.866 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.167 -5.155 7.999 1.00 0.00 H new ATOM 416 N ASN A 29 -5.232 -8.330 2.042 1.00 0.00 N ATOM 417 CA ASN A 29 -6.492 -9.086 2.008 1.00 0.00 C ATOM 418 C ASN A 29 -7.767 -8.266 2.216 1.00 0.00 C ATOM 419 O ASN A 29 -8.391 -7.866 1.234 1.00 0.00 O ATOM 420 CB ASN A 29 -6.428 -10.328 2.898 1.00 0.00 C ATOM 421 CG ASN A 29 -5.567 -11.407 2.240 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.423 -11.469 1.020 1.00 0.00 O ATOM 423 ND2 ASN A 29 -4.973 -12.282 3.046 1.00 0.00 N ATOM 0 H ASN A 29 -4.564 -8.703 2.717 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.584 -9.418 0.974 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.014 -10.066 3.871 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.433 -10.711 3.072 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.387 -13.019 2.655 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.103 -12.216 4.055 1.00 0.00 H new ATOM 430 N SER A 30 -7.892 -7.746 3.433 1.00 0.00 N ATOM 431 CA SER A 30 -9.021 -6.924 3.893 1.00 0.00 C ATOM 432 C SER A 30 -9.124 -5.564 3.197 1.00 0.00 C ATOM 433 O SER A 30 -10.161 -5.240 2.623 1.00 0.00 O ATOM 434 CB SER A 30 -8.835 -6.694 5.394 1.00 0.00 C ATOM 435 OG SER A 30 -7.499 -6.234 5.617 1.00 0.00 O ATOM 0 H SER A 30 -7.188 -7.887 4.157 1.00 0.00 H new ATOM 0 HA SER A 30 -9.940 -7.460 3.654 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.555 -5.960 5.757 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.015 -7.617 5.945 1.00 0.00 H new ATOM 0 HG SER A 30 -7.362 -6.079 6.575 1.00 0.00 H new ATOM 441 N ALA A 31 -7.965 -4.936 3.021 1.00 0.00 N ATOM 442 CA ALA A 31 -7.859 -3.618 2.376 1.00 0.00 C ATOM 443 C ALA A 31 -7.883 -3.649 0.847 1.00 0.00 C ATOM 444 O ALA A 31 -8.611 -2.849 0.260 1.00 0.00 O ATOM 445 CB ALA A 31 -6.578 -2.938 2.864 1.00 0.00 C ATOM 0 H ALA A 31 -7.069 -5.321 3.319 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.749 -3.058 2.664 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.484 -1.959 2.395 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.619 -2.819 3.947 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.717 -3.551 2.599 1.00 0.00 H new ATOM 451 N ARG A 32 -7.346 -4.711 0.252 1.00 0.00 N ATOM 452 CA ARG A 32 -7.264 -4.929 -1.199 1.00 0.00 C ATOM 453 C ARG A 32 -6.469 -3.839 -1.921 1.00 0.00 C ATOM 454 O ARG A 32 -6.712 -3.487 -3.074 1.00 0.00 O ATOM 455 CB ARG A 32 -8.652 -5.093 -1.821 1.00 0.00 C ATOM 456 CG ARG A 32 -9.378 -6.349 -1.334 1.00 0.00 C ATOM 457 CD ARG A 32 -10.886 -6.108 -1.249 1.00 0.00 C ATOM 458 NE ARG A 32 -11.175 -5.209 -0.123 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.617 -3.946 -0.187 1.00 0.00 C ATOM 460 NH1 ARG A 32 -11.578 -3.240 -1.325 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.924 -3.307 0.951 1.00 0.00 N ATOM 0 H ARG A 32 -6.938 -5.478 0.786 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.715 -5.861 -1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.256 -4.216 -1.586 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.556 -5.133 -2.906 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.176 -7.177 -2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.996 -6.638 -0.355 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.248 -5.671 -2.180 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.410 -7.055 -1.116 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.022 -5.589 0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.204 -3.663 -2.175 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.922 -2.280 -1.342 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.820 -3.783 1.847 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.262 -2.345 0.921 1.00 0.00 H new ATOM 475 N THR A 33 -5.466 -3.337 -1.207 1.00 0.00 N ATOM 476 CA THR A 33 -4.570 -2.277 -1.690 1.00 0.00 C ATOM 477 C THR A 33 -3.119 -2.546 -1.284 1.00 0.00 C ATOM 478 O THR A 33 -2.853 -3.400 -0.439 1.00 0.00 O ATOM 479 CB THR A 33 -4.963 -0.939 -1.060 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.999 -1.092 0.362 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.294 -0.394 -1.580 1.00 0.00 C ATOM 0 H THR A 33 -5.245 -3.655 -0.263 1.00 0.00 H new ATOM 0 HA THR A 33 -4.658 -2.253 -2.776 1.00 0.00 H new ATOM 0 HB THR A 33 -4.211 -0.203 -1.345 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.248 -0.240 0.777 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.513 0.556 -1.093 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.229 -0.243 -2.658 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.089 -1.106 -1.361 1.00 0.00 H new ATOM 489 N CYS A 34 -2.233 -2.069 -2.152 1.00 0.00 N ATOM 490 CA CYS A 34 -0.785 -2.201 -1.934 1.00 0.00 C ATOM 491 C CYS A 34 -0.454 -1.470 -0.632 1.00 0.00 C ATOM 492 O CYS A 34 -0.633 -0.262 -0.484 1.00 0.00 O ATOM 493 CB CYS A 34 0.058 -1.634 -3.078 1.00 0.00 C ATOM 494 SG CYS A 34 -0.116 -2.515 -4.673 1.00 0.00 S ATOM 0 H CYS A 34 -2.486 -1.587 -3.015 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.539 -3.262 -1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.212 -0.588 -3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.107 -1.653 -2.781 1.00 0.00 H new ATOM 500 N GLY A 35 0.244 -2.247 0.190 1.00 0.00 N ATOM 501 CA GLY A 35 0.733 -1.894 1.532 1.00 0.00 C ATOM 502 C GLY A 35 2.034 -2.654 1.797 1.00 0.00 C ATOM 503 O GLY A 35 2.415 -3.476 0.965 1.00 0.00 O ATOM 0 H GLY A 35 0.502 -3.198 -0.072 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.902 -0.820 1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.013 -2.148 2.285 1.00 0.00 H new ATOM 507 N PRO A 36 2.598 -2.555 2.997 1.00 0.00 N ATOM 508 CA PRO A 36 3.862 -3.245 3.292 1.00 0.00 C ATOM 509 C PRO A 36 3.804 -4.739 2.965 1.00 0.00 C ATOM 510 O PRO A 36 2.785 -5.390 3.190 1.00 0.00 O ATOM 511 CB PRO A 36 4.151 -2.935 4.761 1.00 0.00 C ATOM 512 CG PRO A 36 2.753 -2.819 5.372 1.00 0.00 C ATOM 513 CD PRO A 36 1.890 -2.244 4.246 1.00 0.00 C ATOM 0 HA PRO A 36 4.679 -2.894 2.662 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.733 -3.726 5.233 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.718 -2.011 4.874 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.382 -3.790 5.701 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.754 -2.166 6.245 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.894 -2.688 4.251 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.760 -1.168 4.364 1.00 0.00 H new ATOM 521 N TYR A 37 4.987 -5.281 2.691 1.00 0.00 N ATOM 522 CA TYR A 37 5.092 -6.703 2.334 1.00 0.00 C ATOM 523 C TYR A 37 4.814 -7.770 3.396 1.00 0.00 C ATOM 524 O TYR A 37 4.383 -8.865 3.039 1.00 0.00 O ATOM 525 CB TYR A 37 6.443 -6.923 1.651 1.00 0.00 C ATOM 526 CG TYR A 37 6.560 -8.146 0.739 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.455 -8.785 0.189 1.00 0.00 C ATOM 528 CD2 TYR A 37 7.823 -8.432 0.236 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.602 -9.661 -0.879 1.00 0.00 C ATOM 530 CE2 TYR A 37 7.984 -9.309 -0.830 1.00 0.00 C ATOM 531 CZ TYR A 37 6.867 -9.912 -1.397 1.00 0.00 C ATOM 532 OH TYR A 37 6.984 -10.632 -2.544 1.00 0.00 O ATOM 0 H TYR A 37 5.872 -4.775 2.707 1.00 0.00 H new ATOM 0 HA TYR A 37 4.242 -6.874 1.673 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.675 -6.036 1.062 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.207 -7.001 2.425 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.472 -8.599 0.596 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.691 -7.967 0.679 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.736 -10.145 -1.305 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.970 -9.521 -1.215 1.00 0.00 H new ATOM 0 HH TYR A 37 7.931 -10.722 -2.779 1.00 0.00 H new