USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 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+ -173:sc= 0 (180deg=-0.0319) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0249 USER MOD Single : A 21 TYR OH : rot 165:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.0705 K(o=0.07,f=-2.4!) 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) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -10.002 5.026 -1.463 1.00 0.00 N ATOM 64 CA CYS A 4 -9.160 4.994 -2.663 1.00 0.00 C ATOM 65 C CYS A 4 -9.762 4.084 -3.752 1.00 0.00 C ATOM 66 O CYS A 4 -10.028 2.906 -3.504 1.00 0.00 O ATOM 67 CB CYS A 4 -7.743 4.527 -2.294 1.00 0.00 C ATOM 68 SG CYS A 4 -6.927 5.544 -1.034 1.00 0.00 S ATOM 0 HA CYS A 4 -9.110 6.004 -3.071 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.793 3.498 -1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.129 4.522 -3.194 1.00 0.00 H new ATOM 73 N ALA A 5 -9.948 4.611 -4.966 1.00 0.00 N ATOM 74 CA ALA A 5 -10.489 3.907 -6.139 1.00 0.00 C ATOM 75 C ALA A 5 -9.497 2.899 -6.783 1.00 0.00 C ATOM 76 O ALA A 5 -9.355 2.837 -8.008 1.00 0.00 O ATOM 77 CB ALA A 5 -10.987 4.975 -7.127 1.00 0.00 C ATOM 0 H ALA A 5 -9.716 5.583 -5.170 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.316 3.271 -5.824 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.397 4.489 -8.012 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.762 5.577 -6.652 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.156 5.618 -7.418 1.00 0.00 H new ATOM 83 N CYS A 6 -8.785 2.116 -5.965 1.00 0.00 N ATOM 84 CA CYS A 6 -7.840 1.084 -6.394 1.00 0.00 C ATOM 85 C CYS A 6 -8.500 -0.029 -7.247 1.00 0.00 C ATOM 86 O CYS A 6 -9.696 -0.306 -7.086 1.00 0.00 O ATOM 87 CB CYS A 6 -7.176 0.493 -5.141 1.00 0.00 C ATOM 88 SG CYS A 6 -5.925 1.563 -4.381 1.00 0.00 S ATOM 0 H CYS A 6 -8.855 2.188 -4.950 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.097 1.546 -7.043 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.948 0.277 -4.403 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.712 -0.457 -5.405 1.00 0.00 H new ATOM 93 N PRO A 7 -7.733 -0.704 -8.129 1.00 0.00 N ATOM 94 CA PRO A 7 -8.248 -1.780 -8.979 1.00 0.00 C ATOM 95 C PRO A 7 -8.552 -3.060 -8.181 1.00 0.00 C ATOM 96 O PRO A 7 -7.988 -3.302 -7.111 1.00 0.00 O ATOM 97 CB PRO A 7 -7.160 -1.997 -10.038 1.00 0.00 C ATOM 98 CG PRO A 7 -5.874 -1.624 -9.308 1.00 0.00 C ATOM 99 CD PRO A 7 -6.319 -0.473 -8.408 1.00 0.00 C ATOM 0 HA PRO A 7 -9.204 -1.516 -9.431 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.139 -3.030 -10.386 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.321 -1.369 -10.914 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.479 -2.460 -8.731 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.090 -1.317 -10.000 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.738 -0.451 -7.486 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.170 0.488 -8.901 1.00 0.00 H new ATOM 107 N LYS A 8 -9.421 -3.915 -8.740 1.00 0.00 N ATOM 108 CA LYS A 8 -9.852 -5.205 -8.157 1.00 0.00 C ATOM 109 C LYS A 8 -8.777 -6.308 -8.219 1.00 0.00 C ATOM 110 O LYS A 8 -8.954 -7.370 -7.622 1.00 0.00 O ATOM 111 CB LYS A 8 -11.154 -5.679 -8.841 1.00 0.00 C ATOM 112 CG LYS A 8 -12.437 -4.994 -8.334 1.00 0.00 C ATOM 113 CD LYS A 8 -12.594 -3.520 -8.745 1.00 0.00 C ATOM 114 CE LYS A 8 -13.953 -2.936 -8.330 1.00 0.00 C ATOM 115 NZ LYS A 8 -15.086 -3.509 -9.108 1.00 0.00 N ATOM 0 H LYS A 8 -9.861 -3.726 -9.641 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.029 -5.023 -7.097 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.067 -5.508 -9.914 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.252 -6.755 -8.697 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.298 -5.552 -8.702 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.458 -5.056 -7.246 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.796 -2.933 -8.291 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.479 -3.433 -9.825 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.115 -3.123 -7.268 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.935 -1.854 -8.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.961 -2.999 -8.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.892 -3.414 -10.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.197 -4.515 -8.869 1.00 0.00 H new ATOM 129 N ILE A 9 -7.669 -6.063 -8.925 1.00 0.00 N ATOM 130 CA ILE A 9 -6.505 -6.954 -9.063 1.00 0.00 C ATOM 131 C ILE A 9 -5.969 -7.392 -7.698 1.00 0.00 C ATOM 132 O ILE A 9 -5.634 -6.587 -6.828 1.00 0.00 O ATOM 133 CB ILE A 9 -5.400 -6.276 -9.903 1.00 0.00 C ATOM 134 CG1 ILE A 9 -5.871 -5.852 -11.315 1.00 0.00 C ATOM 135 CG2 ILE A 9 -4.133 -7.147 -10.012 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.362 -6.986 -12.224 1.00 0.00 C ATOM 0 H ILE A 9 -7.550 -5.193 -9.444 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.831 -7.853 -9.587 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.154 -5.366 -9.356 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.676 -5.125 -11.206 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.047 -5.342 -11.814 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.385 -6.628 -10.612 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.733 -7.334 -9.015 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.384 -8.096 -10.486 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.667 -6.575 -13.186 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.557 -7.705 -12.375 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.211 -7.485 -11.757 1.00 0.00 H new ATOM 148 N LEU A 10 -5.882 -8.708 -7.553 1.00 0.00 N ATOM 149 CA LEU A 10 -5.348 -9.436 -6.414 1.00 0.00 C ATOM 150 C LEU A 10 -3.875 -9.784 -6.687 1.00 0.00 C ATOM 151 O LEU A 10 -3.575 -10.730 -7.422 1.00 0.00 O ATOM 152 CB LEU A 10 -6.253 -10.665 -6.190 1.00 0.00 C ATOM 153 CG LEU A 10 -5.713 -11.656 -5.150 1.00 0.00 C ATOM 154 CD1 LEU A 10 -5.623 -11.053 -3.746 1.00 0.00 C ATOM 155 CD2 LEU A 10 -6.601 -12.898 -5.089 1.00 0.00 C ATOM 0 H LEU A 10 -6.208 -9.340 -8.285 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.352 -8.849 -5.496 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.239 -10.325 -5.875 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.384 -11.185 -7.139 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.705 -11.918 -5.472 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.235 -11.800 -3.053 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.956 -10.191 -3.762 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.615 -10.738 -3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.206 -13.592 -4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.614 -12.608 -4.811 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.618 -13.382 -6.066 1.00 0.00 H new ATOM 167 N LYS A 11 -2.954 -9.005 -6.109 1.00 0.00 N ATOM 168 CA LYS A 11 -1.509 -9.286 -6.100 1.00 0.00 C ATOM 169 C LYS A 11 -0.866 -8.782 -4.796 1.00 0.00 C ATOM 170 O LYS A 11 -0.314 -7.679 -4.774 1.00 0.00 O ATOM 171 CB LYS A 11 -0.847 -8.725 -7.376 1.00 0.00 C ATOM 172 CG LYS A 11 0.644 -9.110 -7.440 1.00 0.00 C ATOM 173 CD LYS A 11 1.237 -9.058 -8.856 1.00 0.00 C ATOM 174 CE LYS A 11 0.711 -10.212 -9.722 1.00 0.00 C ATOM 175 NZ LYS A 11 1.408 -10.277 -11.033 1.00 0.00 N ATOM 0 H LYS A 11 -3.195 -8.141 -5.623 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.344 -10.363 -6.118 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.363 -9.108 -8.256 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.947 -7.640 -7.395 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.211 -8.440 -6.794 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.767 -10.117 -7.041 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.986 -8.106 -9.323 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.324 -9.109 -8.800 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.844 -11.155 -9.192 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.359 -10.086 -9.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.027 -11.068 -11.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.260 -9.387 -11.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.426 -10.422 -10.878 1.00 0.00 H new ATOM 189 N PRO A 12 -0.942 -9.558 -3.697 1.00 0.00 N ATOM 190 CA PRO A 12 -0.312 -9.173 -2.439 1.00 0.00 C ATOM 191 C PRO A 12 1.217 -9.220 -2.555 1.00 0.00 C ATOM 192 O PRO A 12 1.778 -10.041 -3.288 1.00 0.00 O ATOM 193 CB PRO A 12 -0.859 -10.150 -1.394 1.00 0.00 C ATOM 194 CG PRO A 12 -1.171 -11.405 -2.208 1.00 0.00 C ATOM 195 CD PRO A 12 -1.609 -10.846 -3.561 1.00 0.00 C ATOM 0 HA PRO A 12 -0.541 -8.145 -2.157 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.128 -10.351 -0.611 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.750 -9.757 -0.905 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.298 -12.050 -2.303 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.958 -12.000 -1.745 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.327 -11.519 -4.371 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.692 -10.731 -3.604 1.00 0.00 H new ATOM 203 N VAL A 13 1.895 -8.338 -1.816 1.00 0.00 N ATOM 204 CA VAL A 13 3.363 -8.206 -1.797 1.00 0.00 C ATOM 205 C VAL A 13 3.850 -7.994 -0.362 1.00 0.00 C ATOM 206 O VAL A 13 3.087 -7.581 0.515 1.00 0.00 O ATOM 207 CB VAL A 13 3.872 -7.056 -2.711 1.00 0.00 C ATOM 208 CG1 VAL A 13 5.284 -7.352 -3.240 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.998 -6.777 -3.944 1.00 0.00 C ATOM 0 H VAL A 13 1.430 -7.676 -1.196 1.00 0.00 H new ATOM 0 HA VAL A 13 3.775 -9.134 -2.194 1.00 0.00 H new ATOM 0 HB VAL A 13 3.845 -6.182 -2.061 1.00 0.00 H new ATOM 0 HG11 VAL A 13 5.614 -6.531 -3.876 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.972 -7.460 -2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.270 -8.276 -3.819 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.432 -5.960 -4.520 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.948 -7.672 -4.564 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.993 -6.501 -3.623 1.00 0.00 H new ATOM 219 N CYS A 14 5.133 -8.253 -0.121 1.00 0.00 N ATOM 220 CA CYS A 14 5.807 -7.971 1.144 1.00 0.00 C ATOM 221 C CYS A 14 6.096 -6.463 1.265 1.00 0.00 C ATOM 222 O CYS A 14 7.081 -5.966 0.711 1.00 0.00 O ATOM 223 CB CYS A 14 7.081 -8.823 1.236 1.00 0.00 C ATOM 224 SG CYS A 14 7.930 -8.718 2.836 1.00 0.00 S ATOM 0 H CYS A 14 5.748 -8.675 -0.817 1.00 0.00 H new ATOM 0 HA CYS A 14 5.165 -8.238 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.824 -9.864 1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.770 -8.513 0.450 1.00 0.00 H new ATOM 0 HG CYS A 14 8.989 -9.471 2.815 1.00 0.00 H new ATOM 229 N GLY A 15 5.222 -5.720 1.952 1.00 0.00 N ATOM 230 CA GLY A 15 5.431 -4.301 2.255 1.00 0.00 C ATOM 231 C GLY A 15 6.663 -4.075 3.141 1.00 0.00 C ATOM 232 O GLY A 15 7.031 -4.945 3.934 1.00 0.00 O ATOM 0 H GLY A 15 4.344 -6.089 2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.548 -3.745 1.324 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.548 -3.904 2.755 1.00 0.00 H new ATOM 236 N SER A 16 7.275 -2.890 3.045 1.00 0.00 N ATOM 237 CA SER A 16 8.566 -2.544 3.673 1.00 0.00 C ATOM 238 C SER A 16 8.621 -2.798 5.192 1.00 0.00 C ATOM 239 O SER A 16 9.647 -3.231 5.719 1.00 0.00 O ATOM 240 CB SER A 16 8.890 -1.074 3.360 1.00 0.00 C ATOM 241 OG SER A 16 10.202 -0.714 3.766 1.00 0.00 O ATOM 0 H SER A 16 6.877 -2.117 2.512 1.00 0.00 H new ATOM 0 HA SER A 16 9.316 -3.210 3.247 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.783 -0.901 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.167 -0.430 3.861 1.00 0.00 H new ATOM 0 HG SER A 16 10.366 0.227 3.547 1.00 0.00 H new ATOM 247 N ASP A 17 7.513 -2.571 5.904 1.00 0.00 N ATOM 248 CA ASP A 17 7.376 -2.783 7.356 1.00 0.00 C ATOM 249 C ASP A 17 7.166 -4.260 7.775 1.00 0.00 C ATOM 250 O ASP A 17 7.102 -4.560 8.969 1.00 0.00 O ATOM 251 CB ASP A 17 6.231 -1.898 7.872 1.00 0.00 C ATOM 252 CG ASP A 17 6.583 -0.405 7.761 1.00 0.00 C ATOM 253 OD1 ASP A 17 7.299 0.114 8.652 1.00 0.00 O ATOM 254 OD2 ASP A 17 6.146 0.252 6.788 1.00 0.00 O ATOM 0 H ASP A 17 6.656 -2.223 5.475 1.00 0.00 H new ATOM 0 HA ASP A 17 8.325 -2.502 7.813 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.325 -2.103 7.302 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.017 -2.147 8.911 1.00 0.00 H new ATOM 259 N GLY A 18 7.070 -5.192 6.817 1.00 0.00 N ATOM 260 CA GLY A 18 6.871 -6.633 7.043 1.00 0.00 C ATOM 261 C GLY A 18 5.395 -7.053 7.023 1.00 0.00 C ATOM 262 O GLY A 18 4.972 -7.885 7.831 1.00 0.00 O ATOM 0 H GLY A 18 7.131 -4.956 5.827 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.411 -7.191 6.278 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.306 -6.906 8.004 1.00 0.00 H new ATOM 266 N ARG A 19 4.598 -6.437 6.139 1.00 0.00 N ATOM 267 CA ARG A 19 3.121 -6.456 6.122 1.00 0.00 C ATOM 268 C ARG A 19 2.591 -6.831 4.731 1.00 0.00 C ATOM 269 O ARG A 19 2.958 -6.204 3.738 1.00 0.00 O ATOM 270 CB ARG A 19 2.609 -5.063 6.543 1.00 0.00 C ATOM 271 CG ARG A 19 2.980 -4.628 7.976 1.00 0.00 C ATOM 272 CD ARG A 19 2.045 -5.176 9.062 1.00 0.00 C ATOM 273 NE ARG A 19 0.725 -4.510 9.041 1.00 0.00 N ATOM 274 CZ ARG A 19 -0.188 -4.508 9.997 1.00 0.00 C ATOM 275 NH1 ARG A 19 -0.031 -5.165 11.112 1.00 0.00 N ATOM 276 NH2 ARG A 19 -1.294 -3.834 9.852 1.00 0.00 N ATOM 0 H ARG A 19 4.982 -5.882 5.375 1.00 0.00 H new ATOM 0 HA ARG A 19 2.759 -7.210 6.820 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.001 -4.324 5.844 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.523 -5.049 6.447 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.998 -4.954 8.190 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.977 -3.539 8.025 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.913 -6.249 8.920 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.505 -5.039 10.040 1.00 0.00 H new ATOM 0 HE ARG A 19 0.493 -3.994 8.193 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.820 -5.705 11.270 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.759 -5.139 11.826 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.460 -3.304 8.997 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.994 -3.837 10.594 1.00 0.00 H new ATOM 290 N THR A 20 1.744 -7.856 4.646 1.00 0.00 N ATOM 291 CA THR A 20 1.088 -8.327 3.413 1.00 0.00 C ATOM 292 C THR A 20 -0.180 -7.525 3.092 1.00 0.00 C ATOM 293 O THR A 20 -1.282 -7.868 3.532 1.00 0.00 O ATOM 294 CB THR A 20 0.774 -9.833 3.501 1.00 0.00 C ATOM 295 OG1 THR A 20 0.322 -10.209 4.790 1.00 0.00 O ATOM 296 CG2 THR A 20 2.018 -10.667 3.189 1.00 0.00 C ATOM 0 H THR A 20 1.481 -8.407 5.463 1.00 0.00 H new ATOM 0 HA THR A 20 1.788 -8.165 2.594 1.00 0.00 H new ATOM 0 HB THR A 20 -0.012 -10.021 2.770 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.133 -11.170 4.803 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.772 -11.727 3.257 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.365 -10.439 2.181 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.804 -10.430 3.906 1.00 0.00 H new ATOM 304 N TYR A 21 -0.034 -6.445 2.322 1.00 0.00 N ATOM 305 CA TYR A 21 -1.151 -5.652 1.781 1.00 0.00 C ATOM 306 C TYR A 21 -1.808 -6.338 0.582 1.00 0.00 C ATOM 307 O TYR A 21 -1.176 -7.145 -0.100 1.00 0.00 O ATOM 308 CB TYR A 21 -0.643 -4.254 1.400 1.00 0.00 C ATOM 309 CG TYR A 21 -0.120 -3.464 2.585 1.00 0.00 C ATOM 310 CD1 TYR A 21 -1.026 -2.842 3.469 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.264 -3.401 2.837 1.00 0.00 C ATOM 312 CE1 TYR A 21 -0.552 -2.185 4.620 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.740 -2.743 3.987 1.00 0.00 C ATOM 314 CZ TYR A 21 0.834 -2.149 4.890 1.00 0.00 C ATOM 315 OH TYR A 21 1.296 -1.570 6.032 1.00 0.00 O ATOM 0 H TYR A 21 0.881 -6.086 2.049 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.916 -5.563 2.552 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.150 -4.352 0.659 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.452 -3.696 0.929 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.086 -2.870 3.262 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.960 -3.857 2.148 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.247 -1.709 5.296 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.802 -2.693 4.178 1.00 0.00 H new ATOM 0 HH TYR A 21 2.227 -1.837 6.181 1.00 0.00 H new ATOM 325 N ALA A 22 -3.085 -6.025 0.333 1.00 0.00 N ATOM 326 CA ALA A 22 -3.904 -6.774 -0.619 1.00 0.00 C ATOM 327 C ALA A 22 -3.447 -6.610 -2.086 1.00 0.00 C ATOM 328 O ALA A 22 -3.417 -7.580 -2.848 1.00 0.00 O ATOM 329 CB ALA A 22 -5.374 -6.368 -0.443 1.00 0.00 C ATOM 0 H ALA A 22 -3.574 -5.251 0.783 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.782 -7.834 -0.398 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.992 -6.922 -1.150 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.695 -6.594 0.574 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.481 -5.299 -0.628 1.00 0.00 H new ATOM 335 N ASN A 23 -3.072 -5.385 -2.474 1.00 0.00 N ATOM 336 CA ASN A 23 -2.416 -5.066 -3.745 1.00 0.00 C ATOM 337 C ASN A 23 -1.391 -3.920 -3.565 1.00 0.00 C ATOM 338 O ASN A 23 -1.328 -3.286 -2.510 1.00 0.00 O ATOM 339 CB ASN A 23 -3.522 -4.766 -4.780 1.00 0.00 C ATOM 340 CG ASN A 23 -3.022 -4.621 -6.209 1.00 0.00 C ATOM 341 OD1 ASN A 23 -2.004 -5.167 -6.604 1.00 0.00 O ATOM 342 ND2 ASN A 23 -3.704 -3.849 -7.023 1.00 0.00 N ATOM 0 H ASN A 23 -3.223 -4.562 -1.891 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.828 -5.907 -4.112 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.261 -5.566 -4.746 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.033 -3.847 -4.492 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.383 -3.708 -7.981 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.555 -3.391 -6.698 1.00 0.00 H new ATOM 349 N SER A 24 -0.595 -3.613 -4.589 1.00 0.00 N ATOM 350 CA SER A 24 0.365 -2.497 -4.571 1.00 0.00 C ATOM 351 C SER A 24 -0.303 -1.122 -4.401 1.00 0.00 C ATOM 352 O SER A 24 0.231 -0.252 -3.712 1.00 0.00 O ATOM 353 CB SER A 24 1.213 -2.539 -5.845 1.00 0.00 C ATOM 354 OG SER A 24 0.394 -2.381 -6.994 1.00 0.00 O ATOM 0 H SER A 24 -0.595 -4.134 -5.466 1.00 0.00 H new ATOM 0 HA SER A 24 1.001 -2.626 -3.695 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.964 -1.749 -5.815 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.749 -3.486 -5.901 1.00 0.00 H new ATOM 0 HG SER A 24 0.952 -2.408 -7.799 1.00 0.00 H new ATOM 360 N CYS A 25 -1.502 -0.930 -4.962 1.00 0.00 N ATOM 361 CA CYS A 25 -2.290 0.302 -4.843 1.00 0.00 C ATOM 362 C CYS A 25 -2.635 0.645 -3.388 1.00 0.00 C ATOM 363 O CYS A 25 -2.287 1.724 -2.899 1.00 0.00 O ATOM 364 CB CYS A 25 -3.558 0.167 -5.689 1.00 0.00 C ATOM 365 SG CYS A 25 -4.513 1.702 -5.845 1.00 0.00 S ATOM 0 H CYS A 25 -1.963 -1.645 -5.525 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.684 1.129 -5.212 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.282 -0.179 -6.685 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.195 -0.601 -5.250 1.00 0.00 H new ATOM 370 N ILE A 26 -3.306 -0.279 -2.688 1.00 0.00 N ATOM 371 CA ILE A 26 -3.693 -0.083 -1.279 1.00 0.00 C ATOM 372 C ILE A 26 -2.479 0.182 -0.372 1.00 0.00 C ATOM 373 O ILE A 26 -2.581 1.002 0.537 1.00 0.00 O ATOM 374 CB ILE A 26 -4.607 -1.221 -0.748 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.474 -0.773 0.452 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.835 -2.469 -0.304 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.556 0.258 0.108 1.00 0.00 C ATOM 0 H ILE A 26 -3.595 -1.177 -3.075 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.298 0.823 -1.247 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.236 -1.467 -1.604 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.952 -1.651 0.886 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.822 -0.354 1.218 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.536 -3.222 0.055 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.274 -2.869 -1.148 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.145 -2.204 0.497 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.114 0.514 1.009 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.088 1.156 -0.296 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.236 -0.162 -0.633 1.00 0.00 H new ATOM 389 N ALA A 27 -1.315 -0.424 -0.652 1.00 0.00 N ATOM 390 CA ALA A 27 -0.064 -0.130 0.052 1.00 0.00 C ATOM 391 C ALA A 27 0.325 1.360 -0.061 1.00 0.00 C ATOM 392 O ALA A 27 0.490 2.025 0.968 1.00 0.00 O ATOM 393 CB ALA A 27 1.043 -1.068 -0.448 1.00 0.00 C ATOM 0 H ALA A 27 -1.218 -1.135 -1.377 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.209 -0.315 1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.972 -0.847 0.077 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.756 -2.102 -0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.188 -0.922 -1.518 1.00 0.00 H new ATOM 399 N ARG A 28 0.403 1.913 -1.286 1.00 0.00 N ATOM 400 CA ARG A 28 0.668 3.352 -1.506 1.00 0.00 C ATOM 401 C ARG A 28 -0.380 4.251 -0.850 1.00 0.00 C ATOM 402 O ARG A 28 -0.010 5.219 -0.185 1.00 0.00 O ATOM 403 CB ARG A 28 0.806 3.703 -3.002 1.00 0.00 C ATOM 404 CG ARG A 28 2.229 3.501 -3.560 1.00 0.00 C ATOM 405 CD ARG A 28 2.489 2.119 -4.166 1.00 0.00 C ATOM 406 NE ARG A 28 1.726 1.932 -5.420 1.00 0.00 N ATOM 407 CZ ARG A 28 2.045 1.191 -6.465 1.00 0.00 C ATOM 408 NH1 ARG A 28 3.147 0.498 -6.518 1.00 0.00 N ATOM 409 NH2 ARG A 28 1.251 1.132 -7.495 1.00 0.00 N ATOM 0 H ARG A 28 0.285 1.381 -2.148 1.00 0.00 H new ATOM 0 HA ARG A 28 1.625 3.546 -1.022 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.111 3.090 -3.575 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.512 4.742 -3.150 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.417 4.258 -4.322 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.947 3.672 -2.758 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.554 2.001 -4.364 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.210 1.347 -3.449 1.00 0.00 H new ATOM 0 HE ARG A 28 0.843 2.439 -5.485 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.799 0.516 -5.734 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.358 -0.063 -7.344 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.378 1.660 -7.497 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.502 0.558 -8.300 1.00 0.00 H new ATOM 423 N CYS A 29 -1.669 3.939 -1.010 1.00 0.00 N ATOM 424 CA CYS A 29 -2.746 4.740 -0.421 1.00 0.00 C ATOM 425 C CYS A 29 -2.750 4.717 1.124 1.00 0.00 C ATOM 426 O CYS A 29 -3.091 5.720 1.756 1.00 0.00 O ATOM 427 CB CYS A 29 -4.108 4.322 -1.000 1.00 0.00 C ATOM 428 SG CYS A 29 -5.010 5.733 -1.696 1.00 0.00 S ATOM 0 H CYS A 29 -1.993 3.133 -1.545 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.555 5.777 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.958 3.570 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.708 3.858 -0.217 1.00 0.00 H new ATOM 433 N ASN A 30 -2.339 3.601 1.740 1.00 0.00 N ATOM 434 CA ASN A 30 -2.162 3.463 3.187 1.00 0.00 C ATOM 435 C ASN A 30 -0.937 4.241 3.712 1.00 0.00 C ATOM 436 O ASN A 30 -1.061 4.983 4.690 1.00 0.00 O ATOM 437 CB ASN A 30 -2.070 1.968 3.533 1.00 0.00 C ATOM 438 CG ASN A 30 -1.977 1.735 5.032 1.00 0.00 C ATOM 439 OD1 ASN A 30 -0.920 1.461 5.580 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.076 1.847 5.745 1.00 0.00 N ATOM 0 H ASN A 30 -2.115 2.747 1.229 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.025 3.904 3.685 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.945 1.450 3.139 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.197 1.536 3.044 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.046 1.705 6.755 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.959 2.076 5.288 1.00 0.00 H new ATOM 447 N GLY A 31 0.232 4.082 3.075 1.00 0.00 N ATOM 448 CA GLY A 31 1.475 4.777 3.452 1.00 0.00 C ATOM 449 C GLY A 31 2.788 3.999 3.267 1.00 0.00 C ATOM 450 O GLY A 31 3.778 4.338 3.919 1.00 0.00 O ATOM 0 H GLY A 31 0.344 3.460 2.274 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.540 5.696 2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.397 5.068 4.500 1.00 0.00 H new ATOM 454 N VAL A 32 2.828 2.963 2.418 1.00 0.00 N ATOM 455 CA VAL A 32 3.983 2.084 2.178 1.00 0.00 C ATOM 456 C VAL A 32 4.273 2.018 0.677 1.00 0.00 C ATOM 457 O VAL A 32 3.379 2.118 -0.162 1.00 0.00 O ATOM 458 CB VAL A 32 3.728 0.667 2.744 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.970 -0.236 2.695 1.00 0.00 C ATOM 460 CG2 VAL A 32 3.263 0.715 4.206 1.00 0.00 C ATOM 0 H VAL A 32 2.019 2.702 1.853 1.00 0.00 H new ATOM 0 HA VAL A 32 4.850 2.496 2.693 1.00 0.00 H new ATOM 0 HB VAL A 32 2.952 0.251 2.102 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.724 -1.215 3.106 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.298 -0.348 1.661 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.770 0.214 3.282 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.094 -0.299 4.568 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.028 1.195 4.816 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.335 1.283 4.274 1.00 0.00 H new ATOM 470 N SER A 33 5.538 1.821 0.341 1.00 0.00 N ATOM 471 CA SER A 33 6.068 1.731 -1.027 1.00 0.00 C ATOM 472 C SER A 33 6.837 0.425 -1.264 1.00 0.00 C ATOM 473 O SER A 33 7.597 -0.045 -0.412 1.00 0.00 O ATOM 474 CB SER A 33 6.925 2.963 -1.352 1.00 0.00 C ATOM 475 OG SER A 33 8.029 3.089 -0.467 1.00 0.00 O ATOM 0 H SER A 33 6.268 1.713 1.046 1.00 0.00 H new ATOM 0 HA SER A 33 5.220 1.716 -1.712 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.288 2.892 -2.377 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.308 3.860 -1.293 1.00 0.00 H new ATOM 0 HG SER A 33 8.551 3.883 -0.706 1.00 0.00 H new ATOM 481 N ILE A 34 6.629 -0.176 -2.443 1.00 0.00 N ATOM 482 CA ILE A 34 7.250 -1.448 -2.866 1.00 0.00 C ATOM 483 C ILE A 34 8.573 -1.216 -3.631 1.00 0.00 C ATOM 484 O ILE A 34 9.440 -2.089 -3.693 1.00 0.00 O ATOM 485 CB ILE A 34 6.222 -2.288 -3.673 1.00 0.00 C ATOM 486 CG1 ILE A 34 4.823 -2.381 -3.003 1.00 0.00 C ATOM 487 CG2 ILE A 34 6.726 -3.713 -3.961 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.802 -2.931 -1.568 1.00 0.00 C ATOM 0 H ILE A 34 6.008 0.216 -3.151 1.00 0.00 H new ATOM 0 HA ILE A 34 7.525 -2.020 -1.980 1.00 0.00 H new ATOM 0 HB ILE A 34 6.113 -1.742 -4.610 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.377 -1.386 -2.997 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.186 -3.012 -3.623 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.971 -4.259 -4.527 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.648 -3.663 -4.540 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.917 -4.229 -3.020 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.776 -2.951 -1.201 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.210 -3.942 -1.560 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.405 -2.291 -0.924 1.00 0.00 H new