USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 219 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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0.0016 USER MOD Single : A 16 SER OG : rot 159:sc= 0.082 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 1.45 K(o=1.5,f=-8.4!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -9.522 6.079 -2.646 1.00 0.00 N ATOM 64 CA CYS A 4 -8.564 5.427 -3.542 1.00 0.00 C ATOM 65 C CYS A 4 -9.275 4.417 -4.463 1.00 0.00 C ATOM 66 O CYS A 4 -9.587 3.296 -4.052 1.00 0.00 O ATOM 67 CB CYS A 4 -7.490 4.731 -2.696 1.00 0.00 C ATOM 68 SG CYS A 4 -6.605 5.802 -1.527 1.00 0.00 S ATOM 0 HA CYS A 4 -8.095 6.176 -4.180 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.960 3.922 -2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.762 4.275 -3.367 1.00 0.00 H new ATOM 73 N ALA A 5 -9.540 4.805 -5.714 1.00 0.00 N ATOM 74 CA ALA A 5 -10.159 3.972 -6.756 1.00 0.00 C ATOM 75 C ALA A 5 -9.195 2.897 -7.331 1.00 0.00 C ATOM 76 O ALA A 5 -8.981 2.804 -8.544 1.00 0.00 O ATOM 77 CB ALA A 5 -10.729 4.914 -7.830 1.00 0.00 C ATOM 0 H ALA A 5 -9.321 5.745 -6.044 1.00 0.00 H new ATOM 0 HA ALA A 5 -10.968 3.384 -6.322 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.196 4.325 -8.619 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.472 5.572 -7.380 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.923 5.513 -8.253 1.00 0.00 H new ATOM 83 N CYS A 6 -8.588 2.092 -6.455 1.00 0.00 N ATOM 84 CA CYS A 6 -7.663 1.005 -6.788 1.00 0.00 C ATOM 85 C CYS A 6 -8.320 -0.122 -7.627 1.00 0.00 C ATOM 86 O CYS A 6 -9.545 -0.294 -7.579 1.00 0.00 O ATOM 87 CB CYS A 6 -7.095 0.463 -5.466 1.00 0.00 C ATOM 88 SG CYS A 6 -5.989 1.610 -4.593 1.00 0.00 S ATOM 0 H CYS A 6 -8.734 2.184 -5.450 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.867 1.397 -7.422 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.925 0.206 -4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.552 -0.460 -5.670 1.00 0.00 H new ATOM 93 N PRO A 7 -7.528 -0.913 -8.383 1.00 0.00 N ATOM 94 CA PRO A 7 -8.046 -1.969 -9.259 1.00 0.00 C ATOM 95 C PRO A 7 -8.588 -3.189 -8.488 1.00 0.00 C ATOM 96 O PRO A 7 -8.327 -3.372 -7.296 1.00 0.00 O ATOM 97 CB PRO A 7 -6.867 -2.345 -10.169 1.00 0.00 C ATOM 98 CG PRO A 7 -5.645 -2.051 -9.302 1.00 0.00 C ATOM 99 CD PRO A 7 -6.080 -0.807 -8.530 1.00 0.00 C ATOM 0 HA PRO A 7 -8.908 -1.615 -9.825 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.907 -3.393 -10.466 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.862 -1.754 -11.085 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.411 -2.881 -8.636 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.756 -1.865 -9.904 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.591 -0.760 -7.557 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.807 0.101 -9.067 1.00 0.00 H new ATOM 107 N LYS A 8 -9.302 -4.067 -9.208 1.00 0.00 N ATOM 108 CA LYS A 8 -9.857 -5.349 -8.717 1.00 0.00 C ATOM 109 C LYS A 8 -8.790 -6.394 -8.344 1.00 0.00 C ATOM 110 O LYS A 8 -9.093 -7.364 -7.647 1.00 0.00 O ATOM 111 CB LYS A 8 -10.799 -5.934 -9.788 1.00 0.00 C ATOM 112 CG LYS A 8 -12.069 -5.088 -10.000 1.00 0.00 C ATOM 113 CD LYS A 8 -12.893 -5.550 -11.212 1.00 0.00 C ATOM 114 CE LYS A 8 -13.451 -6.970 -11.043 1.00 0.00 C ATOM 115 NZ LYS A 8 -14.241 -7.391 -12.230 1.00 0.00 N ATOM 0 H LYS A 8 -9.521 -3.901 -10.190 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.394 -5.123 -7.796 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.261 -6.014 -10.732 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.087 -6.945 -9.498 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.688 -5.138 -9.104 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.787 -4.044 -10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.719 -4.856 -11.371 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.270 -5.513 -12.105 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.629 -7.668 -10.886 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.079 -7.011 -10.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.603 -8.355 -12.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.039 -6.738 -12.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.634 -7.375 -13.074 1.00 0.00 H new ATOM 129 N ILE A 9 -7.551 -6.202 -8.804 1.00 0.00 N ATOM 130 CA ILE A 9 -6.376 -7.050 -8.537 1.00 0.00 C ATOM 131 C ILE A 9 -6.114 -7.135 -7.024 1.00 0.00 C ATOM 132 O ILE A 9 -6.136 -6.121 -6.325 1.00 0.00 O ATOM 133 CB ILE A 9 -5.140 -6.494 -9.290 1.00 0.00 C ATOM 134 CG1 ILE A 9 -5.383 -6.451 -10.820 1.00 0.00 C ATOM 135 CG2 ILE A 9 -3.878 -7.322 -8.982 1.00 0.00 C ATOM 136 CD1 ILE A 9 -4.339 -5.640 -11.598 1.00 0.00 C ATOM 0 H ILE A 9 -7.324 -5.410 -9.405 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.571 -8.059 -8.901 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.982 -5.475 -8.936 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.395 -7.471 -11.204 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.370 -6.028 -11.008 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.029 -6.907 -9.525 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.675 -7.291 -7.912 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.036 -8.355 -9.291 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.581 -5.660 -12.661 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.342 -4.609 -11.244 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.351 -6.074 -11.443 1.00 0.00 H new ATOM 148 N LEU A 10 -5.820 -8.340 -6.529 1.00 0.00 N ATOM 149 CA LEU A 10 -5.568 -8.641 -5.111 1.00 0.00 C ATOM 150 C LEU A 10 -4.284 -9.466 -4.863 1.00 0.00 C ATOM 151 O LEU A 10 -4.194 -10.196 -3.874 1.00 0.00 O ATOM 152 CB LEU A 10 -6.827 -9.228 -4.436 1.00 0.00 C ATOM 153 CG LEU A 10 -7.199 -10.682 -4.803 1.00 0.00 C ATOM 154 CD1 LEU A 10 -8.006 -11.307 -3.662 1.00 0.00 C ATOM 155 CD2 LEU A 10 -8.056 -10.758 -6.070 1.00 0.00 C ATOM 0 H LEU A 10 -5.747 -9.165 -7.124 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.359 -7.691 -4.620 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.690 -9.174 -3.356 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.674 -8.588 -4.682 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.264 -11.216 -4.975 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.268 -12.333 -3.921 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.409 -11.305 -2.750 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.916 -10.729 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.292 -11.800 -6.288 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -8.980 -10.201 -5.918 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.506 -10.328 -6.907 1.00 0.00 H new ATOM 167 N LYS A 11 -3.300 -9.360 -5.768 1.00 0.00 N ATOM 168 CA LYS A 11 -1.959 -9.973 -5.684 1.00 0.00 C ATOM 169 C LYS A 11 -1.262 -9.633 -4.347 1.00 0.00 C ATOM 170 O LYS A 11 -0.839 -8.485 -4.182 1.00 0.00 O ATOM 171 CB LYS A 11 -1.103 -9.505 -6.881 1.00 0.00 C ATOM 172 CG LYS A 11 -1.502 -10.158 -8.216 1.00 0.00 C ATOM 173 CD LYS A 11 -0.942 -11.585 -8.353 1.00 0.00 C ATOM 174 CE LYS A 11 -1.487 -12.323 -9.586 1.00 0.00 C ATOM 175 NZ LYS A 11 -1.042 -11.711 -10.867 1.00 0.00 N ATOM 0 H LYS A 11 -3.421 -8.817 -6.623 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.071 -11.057 -5.722 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.187 -8.422 -6.976 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.055 -9.726 -6.677 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.589 -10.187 -8.295 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.139 -9.546 -9.041 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.145 -11.539 -8.414 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.188 -12.154 -7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.163 -13.363 -9.554 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.576 -12.327 -9.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.438 -12.248 -11.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.373 -10.726 -10.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.003 -11.730 -10.919 1.00 0.00 H new ATOM 189 N PRO A 12 -1.129 -10.584 -3.397 1.00 0.00 N ATOM 190 CA PRO A 12 -0.603 -10.320 -2.057 1.00 0.00 C ATOM 191 C PRO A 12 0.919 -10.095 -2.069 1.00 0.00 C ATOM 192 O PRO A 12 1.720 -11.024 -1.918 1.00 0.00 O ATOM 193 CB PRO A 12 -1.035 -11.519 -1.209 1.00 0.00 C ATOM 194 CG PRO A 12 -1.079 -12.668 -2.216 1.00 0.00 C ATOM 195 CD PRO A 12 -1.534 -11.985 -3.506 1.00 0.00 C ATOM 0 HA PRO A 12 -0.997 -9.394 -1.638 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.328 -11.717 -0.404 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.008 -11.354 -0.745 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.103 -13.139 -2.332 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.774 -13.448 -1.907 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.076 -12.455 -4.376 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.614 -12.069 -3.630 1.00 0.00 H new ATOM 203 N VAL A 13 1.326 -8.845 -2.282 1.00 0.00 N ATOM 204 CA VAL A 13 2.723 -8.395 -2.320 1.00 0.00 C ATOM 205 C VAL A 13 3.356 -8.345 -0.925 1.00 0.00 C ATOM 206 O VAL A 13 2.667 -8.209 0.091 1.00 0.00 O ATOM 207 CB VAL A 13 2.831 -7.012 -2.998 1.00 0.00 C ATOM 208 CG1 VAL A 13 2.573 -7.118 -4.505 1.00 0.00 C ATOM 209 CG2 VAL A 13 1.899 -5.942 -2.406 1.00 0.00 C ATOM 0 H VAL A 13 0.666 -8.083 -2.440 1.00 0.00 H new ATOM 0 HA VAL A 13 3.276 -9.129 -2.906 1.00 0.00 H new ATOM 0 HB VAL A 13 3.853 -6.686 -2.805 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.655 -6.130 -4.959 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.308 -7.786 -4.954 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.572 -7.514 -4.676 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.039 -5.002 -2.940 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.863 -6.266 -2.507 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.133 -5.799 -1.351 1.00 0.00 H new ATOM 219 N CYS A 14 4.692 -8.401 -0.878 1.00 0.00 N ATOM 220 CA CYS A 14 5.471 -8.065 0.314 1.00 0.00 C ATOM 221 C CYS A 14 5.300 -6.583 0.713 1.00 0.00 C ATOM 222 O CYS A 14 4.842 -5.755 -0.080 1.00 0.00 O ATOM 223 CB CYS A 14 6.946 -8.411 0.052 1.00 0.00 C ATOM 224 SG CYS A 14 7.741 -7.471 -1.285 1.00 0.00 S ATOM 0 H CYS A 14 5.265 -8.683 -1.673 1.00 0.00 H new ATOM 0 HA CYS A 14 5.104 -8.651 1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.509 -8.249 0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.017 -9.473 -0.182 1.00 0.00 H new ATOM 0 HG CYS A 14 8.978 -7.851 -1.406 1.00 0.00 H new ATOM 229 N GLY A 15 5.708 -6.237 1.936 1.00 0.00 N ATOM 230 CA GLY A 15 5.631 -4.889 2.497 1.00 0.00 C ATOM 231 C GLY A 15 6.932 -4.481 3.184 1.00 0.00 C ATOM 232 O GLY A 15 7.572 -5.293 3.856 1.00 0.00 O ATOM 0 H GLY A 15 6.115 -6.912 2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.402 -4.178 1.703 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.812 -4.841 3.214 1.00 0.00 H new ATOM 236 N SER A 16 7.301 -3.205 3.062 1.00 0.00 N ATOM 237 CA SER A 16 8.569 -2.634 3.548 1.00 0.00 C ATOM 238 C SER A 16 8.742 -2.647 5.078 1.00 0.00 C ATOM 239 O SER A 16 9.860 -2.519 5.574 1.00 0.00 O ATOM 240 CB SER A 16 8.713 -1.208 3.003 1.00 0.00 C ATOM 241 OG SER A 16 8.722 -1.251 1.584 1.00 0.00 O ATOM 0 H SER A 16 6.708 -2.512 2.607 1.00 0.00 H new ATOM 0 HA SER A 16 9.362 -3.281 3.174 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.890 -0.586 3.355 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.634 -0.756 3.371 1.00 0.00 H new ATOM 0 HG SER A 16 8.476 -0.372 1.229 1.00 0.00 H new ATOM 247 N ASP A 17 7.662 -2.851 5.839 1.00 0.00 N ATOM 248 CA ASP A 17 7.658 -3.062 7.302 1.00 0.00 C ATOM 249 C ASP A 17 7.647 -4.560 7.712 1.00 0.00 C ATOM 250 O ASP A 17 7.531 -4.877 8.899 1.00 0.00 O ATOM 251 CB ASP A 17 6.465 -2.296 7.912 1.00 0.00 C ATOM 252 CG ASP A 17 6.665 -0.761 7.816 1.00 0.00 C ATOM 253 OD1 ASP A 17 7.614 -0.236 8.474 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.864 -0.108 7.083 1.00 0.00 O ATOM 0 H ASP A 17 6.723 -2.876 5.441 1.00 0.00 H new ATOM 0 HA ASP A 17 8.594 -2.670 7.700 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.548 -2.577 7.394 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.343 -2.583 8.956 1.00 0.00 H new ATOM 259 N GLY A 18 7.761 -5.490 6.750 1.00 0.00 N ATOM 260 CA GLY A 18 7.769 -6.945 6.977 1.00 0.00 C ATOM 261 C GLY A 18 6.380 -7.589 6.963 1.00 0.00 C ATOM 262 O GLY A 18 6.182 -8.636 7.583 1.00 0.00 O ATOM 0 H GLY A 18 7.853 -5.244 5.764 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.384 -7.418 6.211 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.242 -7.149 7.937 1.00 0.00 H new ATOM 266 N ARG A 19 5.410 -6.965 6.281 1.00 0.00 N ATOM 267 CA ARG A 19 3.971 -7.315 6.285 1.00 0.00 C ATOM 268 C ARG A 19 3.450 -7.667 4.879 1.00 0.00 C ATOM 269 O ARG A 19 4.235 -7.823 3.944 1.00 0.00 O ATOM 270 CB ARG A 19 3.149 -6.196 6.970 1.00 0.00 C ATOM 271 CG ARG A 19 3.801 -5.658 8.258 1.00 0.00 C ATOM 272 CD ARG A 19 2.797 -4.975 9.200 1.00 0.00 C ATOM 273 NE ARG A 19 1.982 -5.958 9.948 1.00 0.00 N ATOM 274 CZ ARG A 19 2.338 -6.647 11.021 1.00 0.00 C ATOM 275 NH1 ARG A 19 3.510 -6.516 11.578 1.00 0.00 N ATOM 276 NH2 ARG A 19 1.513 -7.498 11.564 1.00 0.00 N ATOM 0 H ARG A 19 5.610 -6.164 5.682 1.00 0.00 H new ATOM 0 HA ARG A 19 3.844 -8.224 6.873 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.015 -5.373 6.268 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.156 -6.578 7.207 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.283 -6.481 8.785 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.583 -4.947 7.993 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.335 -4.339 9.904 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.141 -4.325 8.621 1.00 0.00 H new ATOM 0 HE ARG A 19 1.039 -6.124 9.597 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.190 -5.864 11.187 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.746 -7.065 12.404 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.586 -7.637 11.162 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.795 -8.025 12.391 1.00 0.00 H new ATOM 290 N THR A 20 2.133 -7.810 4.725 1.00 0.00 N ATOM 291 CA THR A 20 1.439 -8.158 3.467 1.00 0.00 C ATOM 292 C THR A 20 0.221 -7.247 3.259 1.00 0.00 C ATOM 293 O THR A 20 -0.514 -6.973 4.213 1.00 0.00 O ATOM 294 CB THR A 20 0.987 -9.634 3.493 1.00 0.00 C ATOM 295 OG1 THR A 20 2.082 -10.488 3.770 1.00 0.00 O ATOM 296 CG2 THR A 20 0.373 -10.117 2.174 1.00 0.00 C ATOM 0 H THR A 20 1.485 -7.683 5.503 1.00 0.00 H new ATOM 0 HA THR A 20 2.135 -8.014 2.641 1.00 0.00 H new ATOM 0 HB THR A 20 0.226 -9.677 4.272 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.776 -11.419 3.784 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.080 -11.163 2.270 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.504 -9.515 1.939 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.106 -10.018 1.374 1.00 0.00 H new ATOM 304 N TYR A 21 -0.010 -6.794 2.020 1.00 0.00 N ATOM 305 CA TYR A 21 -1.139 -5.930 1.635 1.00 0.00 C ATOM 306 C TYR A 21 -1.812 -6.421 0.352 1.00 0.00 C ATOM 307 O TYR A 21 -1.219 -7.177 -0.424 1.00 0.00 O ATOM 308 CB TYR A 21 -0.659 -4.474 1.483 1.00 0.00 C ATOM 309 CG TYR A 21 0.076 -3.923 2.695 1.00 0.00 C ATOM 310 CD1 TYR A 21 -0.648 -3.457 3.811 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.486 -3.922 2.723 1.00 0.00 C ATOM 312 CE1 TYR A 21 0.031 -3.008 4.960 1.00 0.00 C ATOM 313 CE2 TYR A 21 2.168 -3.470 3.870 1.00 0.00 C ATOM 314 CZ TYR A 21 1.443 -3.023 4.995 1.00 0.00 C ATOM 315 OH TYR A 21 2.113 -2.619 6.109 1.00 0.00 O ATOM 0 H TYR A 21 0.599 -7.023 1.234 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.887 -5.974 2.427 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.002 -4.410 0.615 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.521 -3.840 1.278 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.728 -3.444 3.785 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.043 -4.268 1.865 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.527 -2.653 5.814 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.248 -3.466 3.888 1.00 0.00 H new ATOM 0 HH TYR A 21 3.078 -2.697 5.957 1.00 0.00 H new ATOM 325 N ALA A 22 -3.067 -5.999 0.140 1.00 0.00 N ATOM 326 CA ALA A 22 -3.911 -6.587 -0.899 1.00 0.00 C ATOM 327 C ALA A 22 -3.363 -6.353 -2.322 1.00 0.00 C ATOM 328 O ALA A 22 -3.399 -7.265 -3.141 1.00 0.00 O ATOM 329 CB ALA A 22 -5.357 -6.089 -0.755 1.00 0.00 C ATOM 0 H ALA A 22 -3.515 -5.255 0.675 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.900 -7.667 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.975 -6.535 -1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.745 -6.375 0.223 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.379 -5.003 -0.851 1.00 0.00 H new ATOM 335 N ASN A 23 -2.840 -5.157 -2.612 1.00 0.00 N ATOM 336 CA ASN A 23 -2.074 -4.837 -3.822 1.00 0.00 C ATOM 337 C ASN A 23 -1.113 -3.642 -3.591 1.00 0.00 C ATOM 338 O ASN A 23 -1.026 -3.086 -2.494 1.00 0.00 O ATOM 339 CB ASN A 23 -3.055 -4.630 -5.002 1.00 0.00 C ATOM 340 CG ASN A 23 -4.059 -3.518 -4.768 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.729 -2.453 -4.277 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.308 -3.700 -5.117 1.00 0.00 N ATOM 0 H ASN A 23 -2.942 -4.356 -1.988 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.422 -5.672 -4.079 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -2.484 -4.409 -5.904 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.592 -5.561 -5.185 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.990 -2.955 -4.977 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.598 -4.587 -5.529 1.00 0.00 H new ATOM 349 N SER A 24 -0.378 -3.225 -4.625 1.00 0.00 N ATOM 350 CA SER A 24 0.553 -2.075 -4.595 1.00 0.00 C ATOM 351 C SER A 24 -0.130 -0.691 -4.570 1.00 0.00 C ATOM 352 O SER A 24 0.510 0.310 -4.234 1.00 0.00 O ATOM 353 CB SER A 24 1.468 -2.157 -5.827 1.00 0.00 C ATOM 354 OG SER A 24 0.693 -2.093 -7.019 1.00 0.00 O ATOM 0 H SER A 24 -0.409 -3.685 -5.535 1.00 0.00 H new ATOM 0 HA SER A 24 1.106 -2.152 -3.659 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.189 -1.340 -5.809 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.038 -3.086 -5.805 1.00 0.00 H new ATOM 0 HG SER A 24 1.286 -2.144 -7.798 1.00 0.00 H new ATOM 360 N CYS A 25 -1.419 -0.617 -4.917 1.00 0.00 N ATOM 361 CA CYS A 25 -2.241 0.591 -4.823 1.00 0.00 C ATOM 362 C CYS A 25 -2.660 0.863 -3.374 1.00 0.00 C ATOM 363 O CYS A 25 -2.383 1.935 -2.836 1.00 0.00 O ATOM 364 CB CYS A 25 -3.455 0.430 -5.741 1.00 0.00 C ATOM 365 SG CYS A 25 -4.480 1.911 -5.926 1.00 0.00 S ATOM 0 H CYS A 25 -1.933 -1.419 -5.281 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.661 1.455 -5.146 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.107 0.122 -6.727 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.077 -0.378 -5.356 1.00 0.00 H new ATOM 370 N ILE A 26 -3.311 -0.111 -2.729 1.00 0.00 N ATOM 371 CA ILE A 26 -3.760 -0.002 -1.327 1.00 0.00 C ATOM 372 C ILE A 26 -2.601 0.283 -0.362 1.00 0.00 C ATOM 373 O ILE A 26 -2.775 1.050 0.582 1.00 0.00 O ATOM 374 CB ILE A 26 -4.606 -1.223 -0.881 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.546 -0.892 0.301 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.751 -2.429 -0.471 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.643 0.134 -0.020 1.00 0.00 C ATOM 0 H ILE A 26 -3.545 -1.004 -3.163 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.419 0.865 -1.284 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.193 -1.478 -1.763 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.018 -1.814 0.642 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.947 -0.516 1.130 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.401 -3.250 -0.170 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.137 -2.743 -1.315 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.107 -2.151 0.363 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.253 0.304 0.867 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.184 1.073 -0.330 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.272 -0.245 -0.826 1.00 0.00 H new ATOM 389 N ALA A 27 -1.403 -0.260 -0.624 1.00 0.00 N ATOM 390 CA ALA A 27 -0.185 0.049 0.127 1.00 0.00 C ATOM 391 C ALA A 27 0.098 1.564 0.145 1.00 0.00 C ATOM 392 O ALA A 27 0.217 2.165 1.216 1.00 0.00 O ATOM 393 CB ALA A 27 0.976 -0.758 -0.473 1.00 0.00 C ATOM 0 H ALA A 27 -1.255 -0.935 -1.374 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.311 -0.239 1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.892 -0.540 0.075 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.755 -1.823 -0.400 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.106 -0.485 -1.520 1.00 0.00 H new ATOM 399 N ARG A 28 0.142 2.196 -1.036 1.00 0.00 N ATOM 400 CA ARG A 28 0.364 3.643 -1.214 1.00 0.00 C ATOM 401 C ARG A 28 -0.783 4.506 -0.683 1.00 0.00 C ATOM 402 O ARG A 28 -0.529 5.551 -0.085 1.00 0.00 O ATOM 403 CB ARG A 28 0.627 3.938 -2.695 1.00 0.00 C ATOM 404 CG ARG A 28 1.980 3.361 -3.137 1.00 0.00 C ATOM 405 CD ARG A 28 2.235 3.660 -4.613 1.00 0.00 C ATOM 406 NE ARG A 28 1.410 2.826 -5.508 1.00 0.00 N ATOM 407 CZ ARG A 28 1.141 3.095 -6.775 1.00 0.00 C ATOM 408 NH1 ARG A 28 1.437 4.239 -7.318 1.00 0.00 N ATOM 409 NH2 ARG A 28 0.580 2.218 -7.553 1.00 0.00 N ATOM 0 H ARG A 28 0.021 1.703 -1.921 1.00 0.00 H new ATOM 0 HA ARG A 28 1.236 3.912 -0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.171 3.511 -3.302 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.614 5.015 -2.863 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.779 3.788 -2.531 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.994 2.284 -2.971 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.028 4.712 -4.809 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.289 3.496 -4.837 1.00 0.00 H new ATOM 0 HE ARG A 28 1.014 1.971 -5.117 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.892 4.964 -6.763 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.214 4.411 -8.298 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.336 1.296 -7.190 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.383 2.451 -8.526 1.00 0.00 H new ATOM 423 N CYS A 29 -2.026 4.052 -0.845 1.00 0.00 N ATOM 424 CA CYS A 29 -3.213 4.655 -0.231 1.00 0.00 C ATOM 425 C CYS A 29 -3.090 4.713 1.307 1.00 0.00 C ATOM 426 O CYS A 29 -3.353 5.747 1.924 1.00 0.00 O ATOM 427 CB CYS A 29 -4.446 3.836 -0.638 1.00 0.00 C ATOM 428 SG CYS A 29 -6.031 4.502 -0.069 1.00 0.00 S ATOM 0 H CYS A 29 -2.242 3.237 -1.419 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.310 5.682 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.470 3.760 -1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.335 2.823 -0.250 1.00 0.00 H new ATOM 433 N ASN A 30 -2.677 3.598 1.921 1.00 0.00 N ATOM 434 CA ASN A 30 -2.530 3.429 3.366 1.00 0.00 C ATOM 435 C ASN A 30 -1.339 4.224 3.948 1.00 0.00 C ATOM 436 O ASN A 30 -1.509 4.953 4.928 1.00 0.00 O ATOM 437 CB ASN A 30 -2.417 1.920 3.653 1.00 0.00 C ATOM 438 CG ASN A 30 -2.442 1.580 5.135 1.00 0.00 C ATOM 439 OD1 ASN A 30 -3.102 2.219 5.945 1.00 0.00 O ATOM 440 ND2 ASN A 30 -1.746 0.541 5.540 1.00 0.00 N ATOM 0 H ASN A 30 -2.427 2.757 1.401 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.406 3.841 3.867 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.237 1.401 3.156 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.491 1.544 3.218 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.758 0.271 6.524 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.194 0.004 4.871 1.00 0.00 H new ATOM 447 N GLY A 31 -0.146 4.099 3.349 1.00 0.00 N ATOM 448 CA GLY A 31 1.072 4.814 3.771 1.00 0.00 C ATOM 449 C GLY A 31 2.406 4.062 3.618 1.00 0.00 C ATOM 450 O GLY A 31 3.360 4.386 4.327 1.00 0.00 O ATOM 0 H GLY A 31 0.004 3.489 2.545 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.137 5.741 3.201 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.957 5.092 4.819 1.00 0.00 H new ATOM 454 N VAL A 32 2.499 3.065 2.731 1.00 0.00 N ATOM 455 CA VAL A 32 3.675 2.217 2.481 1.00 0.00 C ATOM 456 C VAL A 32 4.017 2.273 0.989 1.00 0.00 C ATOM 457 O VAL A 32 3.151 2.455 0.133 1.00 0.00 O ATOM 458 CB VAL A 32 3.412 0.760 2.933 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.677 -0.112 2.899 1.00 0.00 C ATOM 460 CG2 VAL A 32 2.851 0.689 4.362 1.00 0.00 C ATOM 0 H VAL A 32 1.712 2.812 2.133 1.00 0.00 H new ATOM 0 HA VAL A 32 4.520 2.589 3.061 1.00 0.00 H new ATOM 0 HB VAL A 32 2.683 0.380 2.218 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.431 -1.122 3.226 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.069 -0.145 1.882 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.429 0.312 3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.682 -0.353 4.635 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.564 1.135 5.055 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.908 1.234 4.410 1.00 0.00 H new ATOM 470 N SER A 33 5.294 2.103 0.666 1.00 0.00 N ATOM 471 CA SER A 33 5.823 2.105 -0.708 1.00 0.00 C ATOM 472 C SER A 33 6.976 1.118 -0.898 1.00 0.00 C ATOM 473 O SER A 33 8.027 1.244 -0.270 1.00 0.00 O ATOM 474 CB SER A 33 6.278 3.508 -1.118 1.00 0.00 C ATOM 475 OG SER A 33 6.693 3.499 -2.478 1.00 0.00 O ATOM 0 H SER A 33 6.018 1.955 1.369 1.00 0.00 H new ATOM 0 HA SER A 33 5.002 1.785 -1.350 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.464 4.219 -0.981 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.098 3.836 -0.480 1.00 0.00 H new ATOM 0 HG SER A 33 6.982 4.399 -2.738 1.00 0.00 H new ATOM 481 N ILE A 34 6.766 0.144 -1.789 1.00 0.00 N ATOM 482 CA ILE A 34 7.693 -0.945 -2.140 1.00 0.00 C ATOM 483 C ILE A 34 8.686 -0.510 -3.255 1.00 0.00 C ATOM 484 O ILE A 34 9.352 -1.342 -3.873 1.00 0.00 O ATOM 485 CB ILE A 34 6.899 -2.235 -2.513 1.00 0.00 C ATOM 486 CG1 ILE A 34 5.554 -2.433 -1.750 1.00 0.00 C ATOM 487 CG2 ILE A 34 7.760 -3.477 -2.209 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.325 -1.829 -2.466 1.00 0.00 C ATOM 0 H ILE A 34 5.895 0.088 -2.317 1.00 0.00 H new ATOM 0 HA ILE A 34 8.301 -1.179 -1.266 1.00 0.00 H new ATOM 0 HB ILE A 34 6.665 -2.114 -3.571 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.387 -3.500 -1.602 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.641 -1.984 -0.761 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.204 -4.378 -2.470 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.679 -3.435 -2.794 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.007 -3.498 -1.147 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.431 -2.010 -1.869 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.467 -0.755 -2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.209 -2.295 -3.445 1.00 0.00 H new