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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= 1.05 (180deg=0.804) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 96:sc= 0.0424 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= 0.988 K(o=0.99,f=-0.54) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -9.396 5.973 -2.179 1.00 0.00 N ATOM 64 CA CYS A 4 -8.478 5.308 -3.110 1.00 0.00 C ATOM 65 C CYS A 4 -9.204 4.249 -3.969 1.00 0.00 C ATOM 66 O CYS A 4 -9.426 3.117 -3.531 1.00 0.00 O ATOM 67 CB CYS A 4 -7.340 4.673 -2.300 1.00 0.00 C ATOM 68 SG CYS A 4 -6.432 5.814 -1.217 1.00 0.00 S ATOM 0 HA CYS A 4 -8.074 6.046 -3.803 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.754 3.870 -1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.634 4.215 -2.993 1.00 0.00 H new ATOM 73 N ALA A 5 -9.590 4.613 -5.193 1.00 0.00 N ATOM 74 CA ALA A 5 -10.288 3.753 -6.161 1.00 0.00 C ATOM 75 C ALA A 5 -9.356 2.709 -6.830 1.00 0.00 C ATOM 76 O ALA A 5 -9.065 2.775 -8.028 1.00 0.00 O ATOM 77 CB ALA A 5 -10.999 4.663 -7.176 1.00 0.00 C ATOM 0 H ALA A 5 -9.420 5.551 -5.555 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.027 3.146 -5.638 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.526 4.050 -7.907 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.713 5.301 -6.655 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.263 5.284 -7.686 1.00 0.00 H new ATOM 83 N CYS A 6 -8.869 1.740 -6.048 1.00 0.00 N ATOM 84 CA CYS A 6 -7.976 0.665 -6.500 1.00 0.00 C ATOM 85 C CYS A 6 -8.662 -0.355 -7.447 1.00 0.00 C ATOM 86 O CYS A 6 -9.886 -0.527 -7.385 1.00 0.00 O ATOM 87 CB CYS A 6 -7.407 -0.031 -5.252 1.00 0.00 C ATOM 88 SG CYS A 6 -6.409 1.039 -4.176 1.00 0.00 S ATOM 0 H CYS A 6 -9.091 1.679 -5.054 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.179 1.108 -7.097 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.234 -0.438 -4.671 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.795 -0.875 -5.570 1.00 0.00 H new ATOM 93 N PRO A 7 -7.896 -1.065 -8.307 1.00 0.00 N ATOM 94 CA PRO A 7 -8.434 -2.066 -9.239 1.00 0.00 C ATOM 95 C PRO A 7 -8.850 -3.378 -8.546 1.00 0.00 C ATOM 96 O PRO A 7 -8.493 -3.642 -7.395 1.00 0.00 O ATOM 97 CB PRO A 7 -7.310 -2.291 -10.261 1.00 0.00 C ATOM 98 CG PRO A 7 -6.043 -2.055 -9.443 1.00 0.00 C ATOM 99 CD PRO A 7 -6.457 -0.917 -8.510 1.00 0.00 C ATOM 0 HA PRO A 7 -9.355 -1.714 -9.704 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.339 -3.298 -10.677 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.383 -1.598 -11.099 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.746 -2.946 -8.889 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.199 -1.776 -10.074 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.921 -0.975 -7.562 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.223 0.053 -8.950 1.00 0.00 H new ATOM 107 N LYS A 8 -9.574 -4.240 -9.279 1.00 0.00 N ATOM 108 CA LYS A 8 -10.042 -5.573 -8.831 1.00 0.00 C ATOM 109 C LYS A 8 -8.948 -6.666 -8.823 1.00 0.00 C ATOM 110 O LYS A 8 -9.206 -7.797 -8.409 1.00 0.00 O ATOM 111 CB LYS A 8 -11.246 -5.991 -9.707 1.00 0.00 C ATOM 112 CG LYS A 8 -12.274 -6.895 -8.995 1.00 0.00 C ATOM 113 CD LYS A 8 -13.431 -6.127 -8.328 1.00 0.00 C ATOM 114 CE LYS A 8 -13.030 -5.207 -7.164 1.00 0.00 C ATOM 115 NZ LYS A 8 -12.629 -5.967 -5.949 1.00 0.00 N ATOM 0 H LYS A 8 -9.862 -4.026 -10.234 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.338 -5.479 -7.786 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.753 -5.092 -10.057 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.874 -6.511 -10.589 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.688 -7.597 -9.719 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.759 -7.485 -8.237 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.931 -5.526 -9.088 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.161 -6.850 -7.962 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.205 -4.568 -7.478 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.865 -4.551 -6.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.368 -5.301 -5.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.424 -6.558 -5.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.814 -6.574 -6.172 1.00 0.00 H new ATOM 129 N ILE A 9 -7.735 -6.333 -9.272 1.00 0.00 N ATOM 130 CA ILE A 9 -6.521 -7.174 -9.252 1.00 0.00 C ATOM 131 C ILE A 9 -6.215 -7.654 -7.825 1.00 0.00 C ATOM 132 O ILE A 9 -6.558 -7.003 -6.836 1.00 0.00 O ATOM 133 CB ILE A 9 -5.341 -6.384 -9.889 1.00 0.00 C ATOM 134 CG1 ILE A 9 -5.660 -6.008 -11.360 1.00 0.00 C ATOM 135 CG2 ILE A 9 -4.011 -7.162 -9.843 1.00 0.00 C ATOM 136 CD1 ILE A 9 -4.683 -5.001 -11.984 1.00 0.00 C ATOM 0 H ILE A 9 -7.557 -5.417 -9.684 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.680 -8.073 -9.847 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.222 -5.480 -9.291 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.660 -6.916 -11.962 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.667 -5.595 -11.406 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.223 -6.564 -10.301 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.749 -7.374 -8.806 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.119 -8.099 -10.389 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.980 -4.795 -13.012 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.698 -4.075 -11.409 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.676 -5.417 -11.974 1.00 0.00 H new ATOM 148 N LEU A 10 -5.575 -8.819 -7.729 1.00 0.00 N ATOM 149 CA LEU A 10 -5.259 -9.519 -6.495 1.00 0.00 C ATOM 150 C LEU A 10 -3.818 -10.060 -6.568 1.00 0.00 C ATOM 151 O LEU A 10 -3.574 -11.148 -7.099 1.00 0.00 O ATOM 152 CB LEU A 10 -6.354 -10.587 -6.299 1.00 0.00 C ATOM 153 CG LEU A 10 -6.091 -11.565 -5.151 1.00 0.00 C ATOM 154 CD1 LEU A 10 -6.005 -10.874 -3.787 1.00 0.00 C ATOM 155 CD2 LEU A 10 -7.195 -12.621 -5.090 1.00 0.00 C ATOM 0 H LEU A 10 -5.249 -9.321 -8.555 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.268 -8.876 -5.615 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.305 -10.085 -6.121 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.461 -11.153 -7.224 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.125 -12.025 -5.359 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.817 -11.618 -3.013 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.192 -10.148 -3.797 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.945 -10.363 -3.578 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.995 -13.310 -4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -8.156 -12.133 -4.928 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.222 -13.174 -6.029 1.00 0.00 H new ATOM 167 N LYS A 11 -2.856 -9.283 -6.057 1.00 0.00 N ATOM 168 CA LYS A 11 -1.435 -9.650 -5.914 1.00 0.00 C ATOM 169 C LYS A 11 -0.918 -9.237 -4.522 1.00 0.00 C ATOM 170 O LYS A 11 -0.306 -8.173 -4.396 1.00 0.00 O ATOM 171 CB LYS A 11 -0.601 -9.044 -7.067 1.00 0.00 C ATOM 172 CG LYS A 11 -0.759 -9.809 -8.394 1.00 0.00 C ATOM 173 CD LYS A 11 0.000 -11.153 -8.401 1.00 0.00 C ATOM 174 CE LYS A 11 -0.677 -12.204 -9.291 1.00 0.00 C ATOM 175 NZ LYS A 11 -1.839 -12.840 -8.612 1.00 0.00 N ATOM 0 H LYS A 11 -3.050 -8.341 -5.717 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.329 -10.732 -5.986 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.898 -8.006 -7.216 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.451 -9.037 -6.782 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.817 -9.993 -8.579 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.396 -9.187 -9.212 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.020 -10.989 -8.749 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.068 -11.534 -7.382 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.009 -11.736 -10.217 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.048 -12.971 -9.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.453 -13.289 -9.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.499 -13.560 -7.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.378 -12.116 -8.096 1.00 0.00 H new ATOM 189 N PRO A 12 -1.163 -10.054 -3.474 1.00 0.00 N ATOM 190 CA PRO A 12 -0.777 -9.748 -2.094 1.00 0.00 C ATOM 191 C PRO A 12 0.749 -9.805 -1.894 1.00 0.00 C ATOM 192 O PRO A 12 1.330 -10.861 -1.628 1.00 0.00 O ATOM 193 CB PRO A 12 -1.557 -10.732 -1.215 1.00 0.00 C ATOM 194 CG PRO A 12 -1.767 -11.938 -2.128 1.00 0.00 C ATOM 195 CD PRO A 12 -1.913 -11.307 -3.512 1.00 0.00 C ATOM 0 HA PRO A 12 -1.029 -8.724 -1.819 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.997 -11.000 -0.319 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.506 -10.309 -0.884 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.923 -12.626 -2.086 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.655 -12.505 -1.848 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.523 -11.970 -4.284 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.962 -11.125 -3.748 1.00 0.00 H new ATOM 203 N VAL A 13 1.409 -8.659 -2.074 1.00 0.00 N ATOM 204 CA VAL A 13 2.863 -8.461 -1.997 1.00 0.00 C ATOM 205 C VAL A 13 3.351 -8.169 -0.571 1.00 0.00 C ATOM 206 O VAL A 13 2.604 -7.672 0.277 1.00 0.00 O ATOM 207 CB VAL A 13 3.296 -7.309 -2.930 1.00 0.00 C ATOM 208 CG1 VAL A 13 3.279 -7.752 -4.398 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.449 -6.037 -2.778 1.00 0.00 C ATOM 0 H VAL A 13 0.917 -7.792 -2.290 1.00 0.00 H new ATOM 0 HA VAL A 13 3.320 -9.398 -2.315 1.00 0.00 H new ATOM 0 HB VAL A 13 4.312 -7.060 -2.624 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.588 -6.921 -5.032 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.966 -8.587 -4.534 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.271 -8.063 -4.673 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.813 -5.273 -3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.408 -6.264 -3.006 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.524 -5.670 -1.754 1.00 0.00 H new ATOM 219 N CYS A 14 4.639 -8.426 -0.324 1.00 0.00 N ATOM 220 CA CYS A 14 5.329 -8.046 0.911 1.00 0.00 C ATOM 221 C CYS A 14 5.478 -6.514 1.014 1.00 0.00 C ATOM 222 O CYS A 14 5.732 -5.840 0.011 1.00 0.00 O ATOM 223 CB CYS A 14 6.701 -8.734 0.936 1.00 0.00 C ATOM 224 SG CYS A 14 7.622 -8.539 2.485 1.00 0.00 S ATOM 0 H CYS A 14 5.241 -8.912 -0.988 1.00 0.00 H new ATOM 0 HA CYS A 14 4.742 -8.369 1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.562 -9.798 0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.305 -8.339 0.119 1.00 0.00 H new ATOM 0 HG CYS A 14 8.760 -9.160 2.394 1.00 0.00 H new ATOM 229 N GLY A 15 5.359 -5.967 2.225 1.00 0.00 N ATOM 230 CA GLY A 15 5.513 -4.541 2.534 1.00 0.00 C ATOM 231 C GLY A 15 6.761 -4.247 3.372 1.00 0.00 C ATOM 232 O GLY A 15 7.161 -5.054 4.215 1.00 0.00 O ATOM 0 H GLY A 15 5.144 -6.526 3.051 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.564 -3.976 1.603 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.630 -4.193 3.070 1.00 0.00 H new ATOM 236 N SER A 16 7.343 -3.058 3.182 1.00 0.00 N ATOM 237 CA SER A 16 8.652 -2.646 3.727 1.00 0.00 C ATOM 238 C SER A 16 8.769 -2.667 5.263 1.00 0.00 C ATOM 239 O SER A 16 9.875 -2.793 5.792 1.00 0.00 O ATOM 240 CB SER A 16 9.012 -1.243 3.210 1.00 0.00 C ATOM 241 OG SER A 16 9.245 -1.257 1.809 1.00 0.00 O ATOM 0 H SER A 16 6.904 -2.325 2.625 1.00 0.00 H new ATOM 0 HA SER A 16 9.354 -3.400 3.372 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.204 -0.549 3.440 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.901 -0.879 3.726 1.00 0.00 H new ATOM 0 HG SER A 16 8.424 -1.001 1.338 1.00 0.00 H new ATOM 247 N ASP A 17 7.653 -2.586 5.997 1.00 0.00 N ATOM 248 CA ASP A 17 7.600 -2.694 7.467 1.00 0.00 C ATOM 249 C ASP A 17 7.702 -4.145 8.000 1.00 0.00 C ATOM 250 O ASP A 17 7.878 -4.358 9.203 1.00 0.00 O ATOM 251 CB ASP A 17 6.298 -2.024 7.943 1.00 0.00 C ATOM 252 CG ASP A 17 6.201 -1.917 9.477 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.974 -1.131 10.076 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.330 -2.593 10.080 1.00 0.00 O ATOM 0 H ASP A 17 6.735 -2.440 5.577 1.00 0.00 H new ATOM 0 HA ASP A 17 8.477 -2.189 7.872 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.230 -1.026 7.510 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.446 -2.592 7.569 1.00 0.00 H new ATOM 259 N GLY A 18 7.605 -5.152 7.124 1.00 0.00 N ATOM 260 CA GLY A 18 7.515 -6.581 7.472 1.00 0.00 C ATOM 261 C GLY A 18 6.075 -7.116 7.456 1.00 0.00 C ATOM 262 O GLY A 18 5.721 -7.986 8.255 1.00 0.00 O ATOM 0 H GLY A 18 7.586 -4.992 6.117 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.118 -7.158 6.771 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.942 -6.735 8.463 1.00 0.00 H new ATOM 266 N ARG A 19 5.234 -6.558 6.575 1.00 0.00 N ATOM 267 CA ARG A 19 3.768 -6.729 6.490 1.00 0.00 C ATOM 268 C ARG A 19 3.348 -7.275 5.113 1.00 0.00 C ATOM 269 O ARG A 19 4.199 -7.586 4.279 1.00 0.00 O ATOM 270 CB ARG A 19 3.108 -5.364 6.795 1.00 0.00 C ATOM 271 CG ARG A 19 3.414 -4.750 8.176 1.00 0.00 C ATOM 272 CD ARG A 19 2.544 -5.285 9.324 1.00 0.00 C ATOM 273 NE ARG A 19 2.994 -6.593 9.841 1.00 0.00 N ATOM 274 CZ ARG A 19 3.927 -6.810 10.753 1.00 0.00 C ATOM 275 NH1 ARG A 19 4.666 -5.850 11.236 1.00 0.00 N ATOM 276 NH2 ARG A 19 4.128 -8.012 11.215 1.00 0.00 N ATOM 0 H ARG A 19 5.579 -5.930 5.849 1.00 0.00 H new ATOM 0 HA ARG A 19 3.434 -7.465 7.221 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.420 -4.654 6.029 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.028 -5.478 6.703 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.461 -4.934 8.416 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.286 -3.669 8.114 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.545 -4.561 10.139 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.514 -5.374 8.978 1.00 0.00 H new ATOM 0 HE ARG A 19 2.536 -7.418 9.453 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.534 -4.892 10.911 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.376 -6.057 11.939 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.565 -8.791 10.873 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.849 -8.174 11.918 1.00 0.00 H new ATOM 290 N THR A 20 2.043 -7.384 4.856 1.00 0.00 N ATOM 291 CA THR A 20 1.460 -7.746 3.547 1.00 0.00 C ATOM 292 C THR A 20 0.252 -6.863 3.208 1.00 0.00 C ATOM 293 O THR A 20 -0.509 -6.482 4.102 1.00 0.00 O ATOM 294 CB THR A 20 1.110 -9.245 3.501 1.00 0.00 C ATOM 295 OG1 THR A 20 0.632 -9.595 2.220 1.00 0.00 O ATOM 296 CG2 THR A 20 0.054 -9.687 4.520 1.00 0.00 C ATOM 0 H THR A 20 1.334 -7.219 5.571 1.00 0.00 H new ATOM 0 HA THR A 20 2.211 -7.561 2.779 1.00 0.00 H new ATOM 0 HB THR A 20 2.042 -9.754 3.749 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.414 -10.550 2.202 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.128 -10.756 4.414 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.411 -9.478 5.528 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.873 -9.142 4.343 1.00 0.00 H new ATOM 304 N TYR A 21 0.079 -6.519 1.926 1.00 0.00 N ATOM 305 CA TYR A 21 -0.965 -5.609 1.424 1.00 0.00 C ATOM 306 C TYR A 21 -1.525 -6.060 0.072 1.00 0.00 C ATOM 307 O TYR A 21 -0.811 -6.650 -0.739 1.00 0.00 O ATOM 308 CB TYR A 21 -0.402 -4.181 1.312 1.00 0.00 C ATOM 309 CG TYR A 21 0.124 -3.604 2.614 1.00 0.00 C ATOM 310 CD1 TYR A 21 -0.776 -3.139 3.594 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.511 -3.574 2.861 1.00 0.00 C ATOM 312 CE1 TYR A 21 -0.293 -2.659 4.827 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.995 -3.094 4.092 1.00 0.00 C ATOM 314 CZ TYR A 21 1.096 -2.644 5.082 1.00 0.00 C ATOM 315 OH TYR A 21 1.575 -2.205 6.278 1.00 0.00 O ATOM 0 H TYR A 21 0.680 -6.876 1.183 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.788 -5.627 2.138 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.403 -4.179 0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.184 -3.525 0.929 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.838 -3.151 3.399 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.202 -3.919 2.106 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.984 -2.303 5.577 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.058 -3.070 4.280 1.00 0.00 H new ATOM 0 HH TYR A 21 2.553 -2.265 6.281 1.00 0.00 H new ATOM 325 N ALA A 22 -2.814 -5.779 -0.162 1.00 0.00 N ATOM 326 CA ALA A 22 -3.593 -6.405 -1.232 1.00 0.00 C ATOM 327 C ALA A 22 -3.045 -6.134 -2.648 1.00 0.00 C ATOM 328 O ALA A 22 -2.952 -7.063 -3.451 1.00 0.00 O ATOM 329 CB ALA A 22 -5.062 -5.977 -1.113 1.00 0.00 C ATOM 0 H ALA A 22 -3.346 -5.107 0.391 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.508 -7.483 -1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.642 -6.443 -1.909 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.455 -6.291 -0.146 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.133 -4.893 -1.199 1.00 0.00 H new ATOM 335 N ASN A 23 -2.679 -4.877 -2.937 1.00 0.00 N ATOM 336 CA ASN A 23 -1.905 -4.439 -4.110 1.00 0.00 C ATOM 337 C ASN A 23 -1.005 -3.232 -3.750 1.00 0.00 C ATOM 338 O ASN A 23 -1.135 -2.645 -2.673 1.00 0.00 O ATOM 339 CB ASN A 23 -2.867 -4.053 -5.256 1.00 0.00 C ATOM 340 CG ASN A 23 -3.769 -5.181 -5.725 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.349 -6.118 -6.390 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.046 -5.102 -5.431 1.00 0.00 N ATOM 0 H ASN A 23 -2.927 -4.097 -2.328 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.268 -5.262 -4.434 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.488 -3.220 -4.927 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -2.280 -3.698 -6.103 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.690 -5.823 -5.757 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.394 -4.320 -4.876 1.00 0.00 H new ATOM 349 N SER A 24 -0.162 -2.778 -4.683 1.00 0.00 N ATOM 350 CA SER A 24 0.627 -1.536 -4.554 1.00 0.00 C ATOM 351 C SER A 24 -0.233 -0.281 -4.324 1.00 0.00 C ATOM 352 O SER A 24 0.195 0.647 -3.638 1.00 0.00 O ATOM 353 CB SER A 24 1.490 -1.322 -5.804 1.00 0.00 C ATOM 354 OG SER A 24 2.290 -2.467 -6.059 1.00 0.00 O ATOM 0 H SER A 24 -0.002 -3.266 -5.564 1.00 0.00 H new ATOM 0 HA SER A 24 1.250 -1.670 -3.670 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.851 -1.119 -6.664 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.128 -0.449 -5.667 1.00 0.00 H new ATOM 0 HG SER A 24 2.833 -2.315 -6.860 1.00 0.00 H new ATOM 360 N CYS A 25 -1.465 -0.265 -4.849 1.00 0.00 N ATOM 361 CA CYS A 25 -2.449 0.804 -4.651 1.00 0.00 C ATOM 362 C CYS A 25 -2.781 1.023 -3.169 1.00 0.00 C ATOM 363 O CYS A 25 -2.543 2.102 -2.624 1.00 0.00 O ATOM 364 CB CYS A 25 -3.713 0.464 -5.451 1.00 0.00 C ATOM 365 SG CYS A 25 -4.974 1.765 -5.429 1.00 0.00 S ATOM 0 H CYS A 25 -1.814 -1.019 -5.441 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.021 1.740 -5.009 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.432 0.262 -6.485 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.146 -0.454 -5.053 1.00 0.00 H new ATOM 370 N ILE A 26 -3.319 -0.010 -2.507 1.00 0.00 N ATOM 371 CA ILE A 26 -3.682 0.074 -1.081 1.00 0.00 C ATOM 372 C ILE A 26 -2.457 0.330 -0.188 1.00 0.00 C ATOM 373 O ILE A 26 -2.564 1.072 0.784 1.00 0.00 O ATOM 374 CB ILE A 26 -4.525 -1.140 -0.618 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.360 -0.843 0.650 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.679 -2.384 -0.321 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.411 0.262 0.491 1.00 0.00 C ATOM 0 H ILE A 26 -3.514 -0.915 -2.934 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.327 0.946 -0.968 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.184 -1.335 -1.464 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.863 -1.760 0.958 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.681 -0.565 1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.329 -3.198 -0.002 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.141 -2.681 -1.221 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.965 -2.158 0.471 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.943 0.396 1.433 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.919 1.195 0.216 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.119 -0.018 -0.289 1.00 0.00 H new ATOM 389 N ALA A 27 -1.279 -0.195 -0.552 1.00 0.00 N ATOM 390 CA ALA A 27 -0.015 0.125 0.114 1.00 0.00 C ATOM 391 C ALA A 27 0.272 1.640 0.087 1.00 0.00 C ATOM 392 O ALA A 27 0.422 2.247 1.152 1.00 0.00 O ATOM 393 CB ALA A 27 1.112 -0.711 -0.505 1.00 0.00 C ATOM 0 H ALA A 27 -1.179 -0.857 -1.321 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.084 -0.139 1.169 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.054 -0.474 -0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.891 -1.771 -0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.193 -0.483 -1.568 1.00 0.00 H new ATOM 399 N ARG A 28 0.273 2.278 -1.094 1.00 0.00 N ATOM 400 CA ARG A 28 0.427 3.743 -1.233 1.00 0.00 C ATOM 401 C ARG A 28 -0.658 4.538 -0.497 1.00 0.00 C ATOM 402 O ARG A 28 -0.350 5.554 0.124 1.00 0.00 O ATOM 403 CB ARG A 28 0.471 4.165 -2.717 1.00 0.00 C ATOM 404 CG ARG A 28 1.896 4.534 -3.169 1.00 0.00 C ATOM 405 CD ARG A 28 1.903 5.411 -4.433 1.00 0.00 C ATOM 406 NE ARG A 28 1.263 6.729 -4.213 1.00 0.00 N ATOM 407 CZ ARG A 28 1.743 7.779 -3.565 1.00 0.00 C ATOM 408 NH1 ARG A 28 2.946 7.800 -3.065 1.00 0.00 N ATOM 409 NH2 ARG A 28 1.009 8.842 -3.398 1.00 0.00 N ATOM 0 H ARG A 28 0.167 1.794 -1.986 1.00 0.00 H new ATOM 0 HA ARG A 28 1.380 3.984 -0.762 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.093 3.352 -3.337 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.191 5.017 -2.871 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.405 5.061 -2.362 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.461 3.622 -3.360 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.931 5.561 -4.762 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.384 4.888 -5.237 1.00 0.00 H new ATOM 0 HE ARG A 28 0.331 6.842 -4.613 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.555 6.988 -3.166 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.279 8.629 -2.572 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.059 8.869 -3.767 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.385 9.648 -2.898 1.00 0.00 H new ATOM 423 N CYS A 29 -1.907 4.073 -0.549 1.00 0.00 N ATOM 424 CA CYS A 29 -3.048 4.677 0.146 1.00 0.00 C ATOM 425 C CYS A 29 -2.834 4.704 1.673 1.00 0.00 C ATOM 426 O CYS A 29 -3.045 5.729 2.325 1.00 0.00 O ATOM 427 CB CYS A 29 -4.310 3.879 -0.205 1.00 0.00 C ATOM 428 SG CYS A 29 -5.865 4.628 0.338 1.00 0.00 S ATOM 0 H CYS A 29 -2.161 3.245 -1.089 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.155 5.712 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.347 3.744 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.229 2.886 0.237 1.00 0.00 H new ATOM 433 N ASN A 30 -2.392 3.574 2.236 1.00 0.00 N ATOM 434 CA ASN A 30 -2.106 3.388 3.658 1.00 0.00 C ATOM 435 C ASN A 30 -0.871 4.181 4.127 1.00 0.00 C ATOM 436 O ASN A 30 -0.924 4.850 5.162 1.00 0.00 O ATOM 437 CB ASN A 30 -1.909 1.884 3.927 1.00 0.00 C ATOM 438 CG ASN A 30 -3.194 1.066 3.880 1.00 0.00 C ATOM 439 OD1 ASN A 30 -4.310 1.571 3.874 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.076 -0.242 3.894 1.00 0.00 N ATOM 0 H ASN A 30 -2.217 2.731 1.689 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.952 3.774 4.227 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.210 1.484 3.193 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.448 1.759 4.907 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.910 -0.829 3.900 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.150 -0.671 3.899 1.00 0.00 H new ATOM 447 N GLY A 31 0.240 4.090 3.385 1.00 0.00 N ATOM 448 CA GLY A 31 1.529 4.719 3.708 1.00 0.00 C ATOM 449 C GLY A 31 2.736 3.771 3.653 1.00 0.00 C ATOM 450 O GLY A 31 3.615 3.860 4.508 1.00 0.00 O ATOM 0 H GLY A 31 0.268 3.559 2.514 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.700 5.543 3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.468 5.150 4.707 1.00 0.00 H new ATOM 454 N VAL A 32 2.794 2.865 2.671 1.00 0.00 N ATOM 455 CA VAL A 32 3.907 1.949 2.378 1.00 0.00 C ATOM 456 C VAL A 32 4.190 1.993 0.868 1.00 0.00 C ATOM 457 O VAL A 32 3.330 2.359 0.066 1.00 0.00 O ATOM 458 CB VAL A 32 3.582 0.516 2.870 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.739 -0.480 2.681 1.00 0.00 C ATOM 460 CG2 VAL A 32 3.241 0.505 4.367 1.00 0.00 C ATOM 0 H VAL A 32 2.019 2.742 2.019 1.00 0.00 H new ATOM 0 HA VAL A 32 4.804 2.263 2.912 1.00 0.00 H new ATOM 0 HB VAL A 32 2.735 0.207 2.258 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.438 -1.461 3.048 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.990 -0.550 1.623 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.610 -0.136 3.238 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.018 -0.514 4.682 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.090 0.883 4.936 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.373 1.139 4.547 1.00 0.00 H new ATOM 470 N SER A 33 5.398 1.605 0.474 1.00 0.00 N ATOM 471 CA SER A 33 5.843 1.481 -0.922 1.00 0.00 C ATOM 472 C SER A 33 6.356 0.076 -1.235 1.00 0.00 C ATOM 473 O SER A 33 7.006 -0.567 -0.404 1.00 0.00 O ATOM 474 CB SER A 33 6.918 2.526 -1.234 1.00 0.00 C ATOM 475 OG SER A 33 7.333 2.425 -2.590 1.00 0.00 O ATOM 0 H SER A 33 6.129 1.357 1.141 1.00 0.00 H new ATOM 0 HA SER A 33 4.977 1.661 -1.559 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.529 3.526 -1.040 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.774 2.384 -0.574 1.00 0.00 H new ATOM 0 HG SER A 33 8.019 3.101 -2.773 1.00 0.00 H new ATOM 481 N ILE A 34 6.070 -0.384 -2.456 1.00 0.00 N ATOM 482 CA ILE A 34 6.522 -1.666 -3.028 1.00 0.00 C ATOM 483 C ILE A 34 7.719 -1.464 -3.984 1.00 0.00 C ATOM 484 O ILE A 34 8.447 -2.407 -4.299 1.00 0.00 O ATOM 485 CB ILE A 34 5.325 -2.382 -3.714 1.00 0.00 C ATOM 486 CG1 ILE A 34 4.013 -2.359 -2.887 1.00 0.00 C ATOM 487 CG2 ILE A 34 5.648 -3.839 -4.096 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.094 -2.972 -1.480 1.00 0.00 C ATOM 0 H ILE A 34 5.491 0.147 -3.106 1.00 0.00 H new ATOM 0 HA ILE A 34 6.882 -2.310 -2.226 1.00 0.00 H new ATOM 0 HB ILE A 34 5.158 -1.797 -4.618 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.684 -1.324 -2.793 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.243 -2.888 -3.449 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.778 -4.292 -4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.490 -3.856 -4.788 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.905 -4.402 -3.199 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.120 -2.901 -0.995 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.386 -4.019 -1.556 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.834 -2.431 -0.890 1.00 0.00 H new