USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=8 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+ -151:sc= 1 (180deg=0.438) USER MOD Single : A 11 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.725) 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 38:sc= 0.046 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.0241 USER MOD Single : A 23 ASN : amide:sc= 0.772 K(o=0.77,f=-3.6!) 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 -10.255 5.609 -2.290 1.00 0.00 N ATOM 64 CA CYS A 4 -9.076 5.658 -3.169 1.00 0.00 C ATOM 65 C CYS A 4 -9.294 5.007 -4.556 1.00 0.00 C ATOM 66 O CYS A 4 -8.426 5.093 -5.427 1.00 0.00 O ATOM 67 CB CYS A 4 -7.891 5.054 -2.397 1.00 0.00 C ATOM 68 SG CYS A 4 -6.268 5.591 -2.994 1.00 0.00 S ATOM 0 HA CYS A 4 -8.865 6.698 -3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.985 5.319 -1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.947 3.967 -2.459 1.00 0.00 H new ATOM 73 N ALA A 5 -10.463 4.388 -4.782 1.00 0.00 N ATOM 74 CA ALA A 5 -10.893 3.735 -6.028 1.00 0.00 C ATOM 75 C ALA A 5 -9.877 2.745 -6.650 1.00 0.00 C ATOM 76 O ALA A 5 -9.836 2.554 -7.870 1.00 0.00 O ATOM 77 CB ALA A 5 -11.403 4.816 -6.995 1.00 0.00 C ATOM 0 H ALA A 5 -11.176 4.326 -4.056 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.713 3.060 -5.784 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.726 4.349 -7.925 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -12.243 5.342 -6.542 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.601 5.524 -7.204 1.00 0.00 H new ATOM 83 N CYS A 6 -9.069 2.092 -5.808 1.00 0.00 N ATOM 84 CA CYS A 6 -8.093 1.078 -6.217 1.00 0.00 C ATOM 85 C CYS A 6 -8.761 -0.147 -6.884 1.00 0.00 C ATOM 86 O CYS A 6 -9.894 -0.490 -6.525 1.00 0.00 O ATOM 87 CB CYS A 6 -7.265 0.666 -4.988 1.00 0.00 C ATOM 88 SG CYS A 6 -6.038 1.895 -4.469 1.00 0.00 S ATOM 0 H CYS A 6 -9.076 2.258 -4.802 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.438 1.509 -6.974 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.942 0.473 -4.156 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.753 -0.271 -5.207 1.00 0.00 H new ATOM 93 N PRO A 7 -8.067 -0.853 -7.802 1.00 0.00 N ATOM 94 CA PRO A 7 -8.659 -1.881 -8.674 1.00 0.00 C ATOM 95 C PRO A 7 -8.980 -3.230 -7.997 1.00 0.00 C ATOM 96 O PRO A 7 -9.531 -4.119 -8.648 1.00 0.00 O ATOM 97 CB PRO A 7 -7.641 -2.065 -9.809 1.00 0.00 C ATOM 98 CG PRO A 7 -6.306 -1.728 -9.151 1.00 0.00 C ATOM 99 CD PRO A 7 -6.689 -0.592 -8.209 1.00 0.00 C ATOM 0 HA PRO A 7 -9.640 -1.542 -9.008 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.652 -3.084 -10.196 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.853 -1.403 -10.649 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.890 -2.580 -8.613 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.559 -1.417 -9.881 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.026 -0.562 -7.344 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.606 0.373 -8.708 1.00 0.00 H new ATOM 107 N LYS A 8 -8.630 -3.407 -6.712 1.00 0.00 N ATOM 108 CA LYS A 8 -8.836 -4.602 -5.862 1.00 0.00 C ATOM 109 C LYS A 8 -8.198 -5.913 -6.361 1.00 0.00 C ATOM 110 O LYS A 8 -8.410 -6.969 -5.765 1.00 0.00 O ATOM 111 CB LYS A 8 -10.333 -4.788 -5.574 1.00 0.00 C ATOM 112 CG LYS A 8 -11.121 -3.542 -5.135 1.00 0.00 C ATOM 113 CD LYS A 8 -10.486 -2.791 -3.950 1.00 0.00 C ATOM 114 CE LYS A 8 -11.389 -1.684 -3.382 1.00 0.00 C ATOM 115 NZ LYS A 8 -11.856 -0.735 -4.428 1.00 0.00 N ATOM 0 H LYS A 8 -8.159 -2.664 -6.196 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.290 -4.389 -4.943 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.804 -5.187 -6.473 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.437 -5.545 -4.797 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.206 -2.861 -5.981 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.133 -3.841 -4.863 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.254 -3.504 -3.159 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.541 -2.352 -4.270 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.253 -2.138 -2.897 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.845 -1.134 -2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.016 0.200 -4.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.134 -0.657 -5.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.744 -1.084 -4.842 1.00 0.00 H new ATOM 129 N ILE A 9 -7.402 -5.844 -7.427 1.00 0.00 N ATOM 130 CA ILE A 9 -6.668 -6.957 -8.050 1.00 0.00 C ATOM 131 C ILE A 9 -5.831 -7.749 -7.030 1.00 0.00 C ATOM 132 O ILE A 9 -5.254 -7.181 -6.100 1.00 0.00 O ATOM 133 CB ILE A 9 -5.825 -6.434 -9.240 1.00 0.00 C ATOM 134 CG1 ILE A 9 -5.227 -7.545 -10.131 1.00 0.00 C ATOM 135 CG2 ILE A 9 -4.678 -5.510 -8.785 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.279 -8.410 -10.836 1.00 0.00 C ATOM 0 H ILE A 9 -7.239 -4.961 -7.911 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.393 -7.670 -8.442 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.545 -5.873 -9.836 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.584 -7.087 -10.883 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.594 -8.187 -9.518 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.117 -5.170 -9.656 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.091 -4.648 -8.261 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.013 -6.057 -8.116 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.781 -9.167 -11.442 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.908 -8.898 -10.091 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.897 -7.781 -11.477 1.00 0.00 H new ATOM 148 N LEU A 10 -5.782 -9.068 -7.216 1.00 0.00 N ATOM 149 CA LEU A 10 -5.105 -10.054 -6.377 1.00 0.00 C ATOM 150 C LEU A 10 -3.585 -10.063 -6.654 1.00 0.00 C ATOM 151 O LEU A 10 -3.111 -10.788 -7.535 1.00 0.00 O ATOM 152 CB LEU A 10 -5.810 -11.407 -6.641 1.00 0.00 C ATOM 153 CG LEU A 10 -5.680 -12.446 -5.516 1.00 0.00 C ATOM 154 CD1 LEU A 10 -6.680 -13.583 -5.743 1.00 0.00 C ATOM 155 CD2 LEU A 10 -4.291 -13.075 -5.417 1.00 0.00 C ATOM 0 H LEU A 10 -6.247 -9.505 -8.012 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.180 -9.819 -5.315 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.869 -11.218 -6.818 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.405 -11.836 -7.558 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.874 -11.903 -4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.584 -14.317 -4.943 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.693 -13.181 -5.747 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.476 -14.061 -6.701 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.276 -13.798 -4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.053 -13.580 -6.353 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.552 -12.297 -5.226 1.00 0.00 H new ATOM 167 N LYS A 11 -2.812 -9.243 -5.926 1.00 0.00 N ATOM 168 CA LYS A 11 -1.342 -9.148 -6.033 1.00 0.00 C ATOM 169 C LYS A 11 -0.679 -8.900 -4.656 1.00 0.00 C ATOM 170 O LYS A 11 -0.243 -7.778 -4.385 1.00 0.00 O ATOM 171 CB LYS A 11 -0.992 -8.080 -7.092 1.00 0.00 C ATOM 172 CG LYS A 11 0.484 -8.159 -7.523 1.00 0.00 C ATOM 173 CD LYS A 11 0.917 -7.052 -8.502 1.00 0.00 C ATOM 174 CE LYS A 11 0.587 -7.326 -9.979 1.00 0.00 C ATOM 175 NZ LYS A 11 -0.842 -7.092 -10.323 1.00 0.00 N ATOM 0 H LYS A 11 -3.199 -8.609 -5.227 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.930 -10.100 -6.367 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.632 -8.211 -7.964 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.200 -7.088 -6.690 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.113 -8.109 -6.634 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.664 -9.129 -7.987 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.439 -6.118 -8.206 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.993 -6.904 -8.407 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.212 -6.690 -10.606 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.845 -8.359 -10.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.926 -6.893 -11.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.399 -7.939 -10.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.201 -6.280 -9.781 1.00 0.00 H new ATOM 189 N PRO A 12 -0.591 -9.920 -3.775 1.00 0.00 N ATOM 190 CA PRO A 12 -0.063 -9.793 -2.410 1.00 0.00 C ATOM 191 C PRO A 12 1.448 -9.496 -2.381 1.00 0.00 C ATOM 192 O PRO A 12 2.286 -10.403 -2.394 1.00 0.00 O ATOM 193 CB PRO A 12 -0.446 -11.094 -1.695 1.00 0.00 C ATOM 194 CG PRO A 12 -0.544 -12.110 -2.830 1.00 0.00 C ATOM 195 CD PRO A 12 -1.095 -11.270 -3.979 1.00 0.00 C ATOM 0 HA PRO A 12 -0.494 -8.934 -1.896 1.00 0.00 H new ATOM 0 HB2 PRO A 12 0.305 -11.384 -0.960 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.392 -10.995 -1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.427 -12.542 -3.073 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.207 -12.937 -2.578 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.769 -11.666 -4.941 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.185 -11.282 -3.982 1.00 0.00 H new ATOM 203 N VAL A 13 1.801 -8.210 -2.367 1.00 0.00 N ATOM 204 CA VAL A 13 3.171 -7.685 -2.332 1.00 0.00 C ATOM 205 C VAL A 13 3.700 -7.548 -0.899 1.00 0.00 C ATOM 206 O VAL A 13 2.975 -7.151 0.016 1.00 0.00 O ATOM 207 CB VAL A 13 3.253 -6.323 -3.054 1.00 0.00 C ATOM 208 CG1 VAL A 13 3.186 -6.514 -4.573 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.169 -5.317 -2.635 1.00 0.00 C ATOM 0 H VAL A 13 1.104 -7.466 -2.380 1.00 0.00 H new ATOM 0 HA VAL A 13 3.801 -8.407 -2.853 1.00 0.00 H new ATOM 0 HB VAL A 13 4.212 -5.901 -2.754 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.245 -5.543 -5.065 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.019 -7.137 -4.898 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.246 -6.998 -4.838 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.300 -4.388 -3.190 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.184 -5.732 -2.850 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.252 -5.116 -1.567 1.00 0.00 H new ATOM 219 N CYS A 14 4.992 -7.830 -0.711 1.00 0.00 N ATOM 220 CA CYS A 14 5.708 -7.605 0.548 1.00 0.00 C ATOM 221 C CYS A 14 5.760 -6.103 0.893 1.00 0.00 C ATOM 222 O CYS A 14 6.296 -5.302 0.121 1.00 0.00 O ATOM 223 CB CYS A 14 7.118 -8.200 0.438 1.00 0.00 C ATOM 224 SG CYS A 14 8.074 -8.132 1.976 1.00 0.00 S ATOM 0 H CYS A 14 5.581 -8.228 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 14 5.175 -8.102 1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.038 -9.239 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.665 -7.668 -0.341 1.00 0.00 H new ATOM 0 HG CYS A 14 9.246 -8.659 1.782 1.00 0.00 H new ATOM 229 N GLY A 15 5.198 -5.714 2.041 1.00 0.00 N ATOM 230 CA GLY A 15 5.196 -4.336 2.542 1.00 0.00 C ATOM 231 C GLY A 15 6.381 -4.037 3.467 1.00 0.00 C ATOM 232 O GLY A 15 6.910 -4.930 4.132 1.00 0.00 O ATOM 0 H GLY A 15 4.720 -6.365 2.664 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.218 -3.647 1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.266 -4.151 3.080 1.00 0.00 H new ATOM 236 N SER A 16 6.769 -2.761 3.555 1.00 0.00 N ATOM 237 CA SER A 16 7.962 -2.300 4.289 1.00 0.00 C ATOM 238 C SER A 16 7.932 -2.590 5.801 1.00 0.00 C ATOM 239 O SER A 16 8.986 -2.762 6.416 1.00 0.00 O ATOM 240 CB SER A 16 8.154 -0.796 4.042 1.00 0.00 C ATOM 241 OG SER A 16 9.457 -0.363 4.401 1.00 0.00 O ATOM 0 H SER A 16 6.255 -2.000 3.110 1.00 0.00 H new ATOM 0 HA SER A 16 8.805 -2.873 3.902 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.975 -0.575 2.990 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.415 -0.237 4.615 1.00 0.00 H new ATOM 0 HG SER A 16 9.542 0.598 4.228 1.00 0.00 H new ATOM 247 N ASP A 17 6.744 -2.684 6.415 1.00 0.00 N ATOM 248 CA ASP A 17 6.584 -3.037 7.839 1.00 0.00 C ATOM 249 C ASP A 17 6.775 -4.544 8.131 1.00 0.00 C ATOM 250 O ASP A 17 6.852 -4.953 9.291 1.00 0.00 O ATOM 251 CB ASP A 17 5.203 -2.565 8.331 1.00 0.00 C ATOM 252 CG ASP A 17 5.143 -2.318 9.854 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.120 -1.797 10.443 1.00 0.00 O ATOM 254 OD2 ASP A 17 4.072 -2.576 10.455 1.00 0.00 O ATOM 0 H ASP A 17 5.859 -2.517 5.937 1.00 0.00 H new ATOM 0 HA ASP A 17 7.377 -2.526 8.384 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.936 -1.645 7.811 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.456 -3.312 8.062 1.00 0.00 H new ATOM 259 N GLY A 18 6.847 -5.376 7.084 1.00 0.00 N ATOM 260 CA GLY A 18 7.062 -6.830 7.133 1.00 0.00 C ATOM 261 C GLY A 18 5.800 -7.659 6.853 1.00 0.00 C ATOM 262 O GLY A 18 5.889 -8.877 6.671 1.00 0.00 O ATOM 0 H GLY A 18 6.752 -5.035 6.127 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.829 -7.098 6.406 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.448 -7.097 8.117 1.00 0.00 H new ATOM 266 N ARG A 19 4.629 -7.007 6.806 1.00 0.00 N ATOM 267 CA ARG A 19 3.330 -7.584 6.419 1.00 0.00 C ATOM 268 C ARG A 19 3.135 -7.640 4.892 1.00 0.00 C ATOM 269 O ARG A 19 4.058 -7.366 4.124 1.00 0.00 O ATOM 270 CB ARG A 19 2.201 -6.843 7.166 1.00 0.00 C ATOM 271 CG ARG A 19 1.892 -5.417 6.672 1.00 0.00 C ATOM 272 CD ARG A 19 0.522 -4.951 7.205 1.00 0.00 C ATOM 273 NE ARG A 19 0.473 -4.918 8.682 1.00 0.00 N ATOM 274 CZ ARG A 19 1.142 -4.099 9.472 1.00 0.00 C ATOM 275 NH1 ARG A 19 1.779 -3.064 9.013 1.00 0.00 N ATOM 276 NH2 ARG A 19 1.214 -4.312 10.754 1.00 0.00 N ATOM 0 H ARG A 19 4.557 -6.019 7.047 1.00 0.00 H new ATOM 0 HA ARG A 19 3.300 -8.630 6.725 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.291 -7.438 7.092 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.463 -6.792 8.223 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.672 -4.732 7.006 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.893 -5.394 5.582 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.302 -3.957 6.815 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.255 -5.618 6.833 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.139 -5.596 9.136 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.772 -2.863 8.013 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.286 -2.452 9.653 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.749 -5.122 11.163 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.735 -3.669 11.349 1.00 0.00 H new ATOM 290 N THR A 20 1.925 -7.975 4.449 1.00 0.00 N ATOM 291 CA THR A 20 1.496 -7.972 3.037 1.00 0.00 C ATOM 292 C THR A 20 0.263 -7.081 2.820 1.00 0.00 C ATOM 293 O THR A 20 -0.485 -6.801 3.762 1.00 0.00 O ATOM 294 CB THR A 20 1.282 -9.416 2.550 1.00 0.00 C ATOM 295 OG1 THR A 20 0.981 -9.443 1.174 1.00 0.00 O ATOM 296 CG2 THR A 20 0.166 -10.167 3.281 1.00 0.00 C ATOM 0 H THR A 20 1.181 -8.269 5.082 1.00 0.00 H new ATOM 0 HA THR A 20 2.288 -7.533 2.430 1.00 0.00 H new ATOM 0 HB THR A 20 2.225 -9.919 2.764 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.518 -8.768 0.708 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.081 -11.176 2.877 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.399 -10.220 4.344 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.778 -9.640 3.143 1.00 0.00 H new ATOM 304 N TYR A 21 0.053 -6.626 1.582 1.00 0.00 N ATOM 305 CA TYR A 21 -1.056 -5.762 1.149 1.00 0.00 C ATOM 306 C TYR A 21 -1.622 -6.231 -0.192 1.00 0.00 C ATOM 307 O TYR A 21 -0.890 -6.773 -1.022 1.00 0.00 O ATOM 308 CB TYR A 21 -0.572 -4.305 1.032 1.00 0.00 C ATOM 309 CG TYR A 21 -0.147 -3.639 2.330 1.00 0.00 C ATOM 310 CD1 TYR A 21 -1.099 -2.971 3.125 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.206 -3.657 2.727 1.00 0.00 C ATOM 312 CE1 TYR A 21 -0.705 -2.324 4.313 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.603 -3.015 3.917 1.00 0.00 C ATOM 314 CZ TYR A 21 0.650 -2.344 4.713 1.00 0.00 C ATOM 315 OH TYR A 21 1.038 -1.744 5.872 1.00 0.00 O ATOM 0 H TYR A 21 0.682 -6.860 0.814 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.848 -5.821 1.896 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.269 -4.277 0.340 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.371 -3.712 0.587 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.136 -2.955 2.822 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.940 -4.164 2.118 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.439 -1.813 4.918 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.639 -3.036 4.221 1.00 0.00 H new ATOM 0 HH TYR A 21 2.004 -1.856 5.991 1.00 0.00 H new ATOM 325 N ALA A 22 -2.929 -6.025 -0.403 1.00 0.00 N ATOM 326 CA ALA A 22 -3.677 -6.700 -1.464 1.00 0.00 C ATOM 327 C ALA A 22 -3.150 -6.413 -2.885 1.00 0.00 C ATOM 328 O ALA A 22 -3.152 -7.309 -3.729 1.00 0.00 O ATOM 329 CB ALA A 22 -5.167 -6.349 -1.342 1.00 0.00 C ATOM 0 H ALA A 22 -3.493 -5.387 0.157 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.533 -7.771 -1.321 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.725 -6.851 -2.132 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.539 -6.675 -0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.296 -5.271 -1.436 1.00 0.00 H new ATOM 335 N ASN A 23 -2.699 -5.176 -3.136 1.00 0.00 N ATOM 336 CA ASN A 23 -1.952 -4.744 -4.325 1.00 0.00 C ATOM 337 C ASN A 23 -1.119 -3.472 -4.050 1.00 0.00 C ATOM 338 O ASN A 23 -1.170 -2.892 -2.964 1.00 0.00 O ATOM 339 CB ASN A 23 -2.935 -4.564 -5.502 1.00 0.00 C ATOM 340 CG ASN A 23 -4.146 -3.734 -5.129 1.00 0.00 C ATOM 341 OD1 ASN A 23 -4.051 -2.560 -4.804 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.314 -4.330 -5.138 1.00 0.00 N ATOM 0 H ASN A 23 -2.854 -4.410 -2.481 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.229 -5.514 -4.593 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -2.416 -4.089 -6.334 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.264 -5.544 -5.849 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.152 -3.813 -4.872 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.384 -5.310 -5.411 1.00 0.00 H new ATOM 349 N SER A 24 -0.356 -3.014 -5.048 1.00 0.00 N ATOM 350 CA SER A 24 0.436 -1.776 -4.970 1.00 0.00 C ATOM 351 C SER A 24 -0.418 -0.531 -4.683 1.00 0.00 C ATOM 352 O SER A 24 -0.024 0.316 -3.882 1.00 0.00 O ATOM 353 CB SER A 24 1.225 -1.597 -6.272 1.00 0.00 C ATOM 354 OG SER A 24 2.095 -0.482 -6.189 1.00 0.00 O ATOM 0 H SER A 24 -0.268 -3.495 -5.943 1.00 0.00 H new ATOM 0 HA SER A 24 1.119 -1.877 -4.126 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.802 -2.498 -6.479 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.534 -1.463 -7.104 1.00 0.00 H new ATOM 0 HG SER A 24 2.589 -0.389 -7.030 1.00 0.00 H new ATOM 360 N CYS A 25 -1.615 -0.433 -5.271 1.00 0.00 N ATOM 361 CA CYS A 25 -2.517 0.709 -5.075 1.00 0.00 C ATOM 362 C CYS A 25 -2.913 0.876 -3.603 1.00 0.00 C ATOM 363 O CYS A 25 -2.688 1.936 -3.014 1.00 0.00 O ATOM 364 CB CYS A 25 -3.752 0.546 -5.965 1.00 0.00 C ATOM 365 SG CYS A 25 -4.801 2.020 -6.088 1.00 0.00 S ATOM 0 H CYS A 25 -1.988 -1.146 -5.899 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.989 1.618 -5.362 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.426 0.265 -6.966 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.352 -0.279 -5.582 1.00 0.00 H new ATOM 370 N ILE A 26 -3.477 -0.181 -3.001 1.00 0.00 N ATOM 371 CA ILE A 26 -3.867 -0.148 -1.581 1.00 0.00 C ATOM 372 C ILE A 26 -2.672 0.134 -0.654 1.00 0.00 C ATOM 373 O ILE A 26 -2.816 0.917 0.282 1.00 0.00 O ATOM 374 CB ILE A 26 -4.682 -1.399 -1.154 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.621 -1.009 0.012 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.807 -2.595 -0.757 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.631 -2.087 0.425 1.00 0.00 C ATOM 0 H ILE A 26 -3.673 -1.065 -3.470 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.545 0.698 -1.467 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.256 -1.726 -2.021 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.011 -0.754 0.879 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.168 -0.109 -0.269 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.443 -3.432 -0.471 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.183 -2.886 -1.602 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.172 -2.318 0.084 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.242 -1.717 1.249 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.273 -2.328 -0.423 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.097 -2.983 0.743 1.00 0.00 H new ATOM 389 N ALA A 27 -1.483 -0.419 -0.935 1.00 0.00 N ATOM 390 CA ALA A 27 -0.255 -0.132 -0.186 1.00 0.00 C ATOM 391 C ALA A 27 0.111 1.366 -0.233 1.00 0.00 C ATOM 392 O ALA A 27 0.250 2.005 0.815 1.00 0.00 O ATOM 393 CB ALA A 27 0.878 -1.022 -0.714 1.00 0.00 C ATOM 0 H ALA A 27 -1.348 -1.084 -1.696 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.419 -0.364 0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.793 -0.813 -0.160 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.608 -2.070 -0.585 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.039 -0.817 -1.772 1.00 0.00 H new ATOM 399 N ARG A 28 0.207 1.946 -1.440 1.00 0.00 N ATOM 400 CA ARG A 28 0.506 3.374 -1.668 1.00 0.00 C ATOM 401 C ARG A 28 -0.500 4.294 -0.979 1.00 0.00 C ATOM 402 O ARG A 28 -0.093 5.261 -0.334 1.00 0.00 O ATOM 403 CB ARG A 28 0.595 3.670 -3.177 1.00 0.00 C ATOM 404 CG ARG A 28 1.831 3.017 -3.822 1.00 0.00 C ATOM 405 CD ARG A 28 1.821 3.134 -5.355 1.00 0.00 C ATOM 406 NE ARG A 28 2.727 4.192 -5.848 1.00 0.00 N ATOM 407 CZ ARG A 28 2.456 5.453 -6.136 1.00 0.00 C ATOM 408 NH1 ARG A 28 1.266 5.965 -5.992 1.00 0.00 N ATOM 409 NH2 ARG A 28 3.395 6.235 -6.587 1.00 0.00 N ATOM 0 H ARG A 28 0.076 1.425 -2.307 1.00 0.00 H new ATOM 0 HA ARG A 28 1.476 3.582 -1.216 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.306 3.307 -3.671 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.632 4.748 -3.333 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.733 3.487 -3.430 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.871 1.965 -3.541 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.113 2.178 -5.791 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.806 3.342 -5.694 1.00 0.00 H new ATOM 0 HE ARG A 28 3.697 3.910 -5.985 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.501 5.387 -5.645 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.100 6.944 -6.226 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.340 5.874 -6.718 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.185 7.208 -6.809 1.00 0.00 H new ATOM 423 N CYS A 29 -1.795 3.986 -1.071 1.00 0.00 N ATOM 424 CA CYS A 29 -2.845 4.778 -0.430 1.00 0.00 C ATOM 425 C CYS A 29 -2.873 4.632 1.107 1.00 0.00 C ATOM 426 O CYS A 29 -3.154 5.602 1.814 1.00 0.00 O ATOM 427 CB CYS A 29 -4.203 4.441 -1.060 1.00 0.00 C ATOM 428 SG CYS A 29 -5.213 5.928 -1.286 1.00 0.00 S ATOM 0 H CYS A 29 -2.145 3.181 -1.591 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.617 5.829 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.048 3.954 -2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.734 3.731 -0.426 1.00 0.00 H new ATOM 433 N ASN A 30 -2.544 3.446 1.638 1.00 0.00 N ATOM 434 CA ASN A 30 -2.405 3.195 3.076 1.00 0.00 C ATOM 435 C ASN A 30 -1.210 3.951 3.696 1.00 0.00 C ATOM 436 O ASN A 30 -1.333 4.495 4.797 1.00 0.00 O ATOM 437 CB ASN A 30 -2.287 1.675 3.304 1.00 0.00 C ATOM 438 CG ASN A 30 -2.180 1.311 4.775 1.00 0.00 C ATOM 439 OD1 ASN A 30 -1.103 1.100 5.314 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.291 1.218 5.472 1.00 0.00 N ATOM 0 H ASN A 30 -2.364 2.620 1.068 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.292 3.577 3.582 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.156 1.178 2.873 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.411 1.299 2.776 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.254 0.970 6.461 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.190 1.394 5.024 1.00 0.00 H new ATOM 447 N GLY A 31 -0.073 4.007 2.988 1.00 0.00 N ATOM 448 CA GLY A 31 1.135 4.745 3.387 1.00 0.00 C ATOM 449 C GLY A 31 2.467 3.997 3.213 1.00 0.00 C ATOM 450 O GLY A 31 3.436 4.326 3.901 1.00 0.00 O ATOM 0 H GLY A 31 0.035 3.526 2.095 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.181 5.668 2.809 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.034 5.029 4.434 1.00 0.00 H new ATOM 454 N VAL A 32 2.534 2.987 2.337 1.00 0.00 N ATOM 455 CA VAL A 32 3.683 2.096 2.124 1.00 0.00 C ATOM 456 C VAL A 32 4.037 2.050 0.634 1.00 0.00 C ATOM 457 O VAL A 32 3.182 2.163 -0.243 1.00 0.00 O ATOM 458 CB VAL A 32 3.377 0.681 2.666 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.573 -0.275 2.585 1.00 0.00 C ATOM 460 CG2 VAL A 32 2.944 0.723 4.138 1.00 0.00 C ATOM 0 H VAL A 32 1.750 2.757 1.727 1.00 0.00 H new ATOM 0 HA VAL A 32 4.542 2.485 2.671 1.00 0.00 H new ATOM 0 HB VAL A 32 2.575 0.313 2.026 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.288 -1.249 2.982 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.883 -0.383 1.545 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.400 0.127 3.170 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.737 -0.289 4.485 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.742 1.157 4.740 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.045 1.331 4.235 1.00 0.00 H new ATOM 470 N SER A 33 5.317 1.848 0.362 1.00 0.00 N ATOM 471 CA SER A 33 5.945 1.826 -0.972 1.00 0.00 C ATOM 472 C SER A 33 6.656 0.494 -1.253 1.00 0.00 C ATOM 473 O SER A 33 6.793 -0.351 -0.363 1.00 0.00 O ATOM 474 CB SER A 33 6.914 3.011 -1.114 1.00 0.00 C ATOM 475 OG SER A 33 6.224 4.246 -0.973 1.00 0.00 O ATOM 0 H SER A 33 5.996 1.684 1.105 1.00 0.00 H new ATOM 0 HA SER A 33 5.155 1.923 -1.717 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.697 2.939 -0.360 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.404 2.972 -2.087 1.00 0.00 H new ATOM 0 HG SER A 33 6.858 4.987 -1.065 1.00 0.00 H new ATOM 481 N ILE A 34 7.117 0.295 -2.494 1.00 0.00 N ATOM 482 CA ILE A 34 7.754 -0.935 -2.980 1.00 0.00 C ATOM 483 C ILE A 34 8.947 -0.560 -3.867 1.00 0.00 C ATOM 484 O ILE A 34 8.794 -0.049 -4.978 1.00 0.00 O ATOM 485 CB ILE A 34 6.788 -1.885 -3.739 1.00 0.00 C ATOM 486 CG1 ILE A 34 5.286 -1.701 -3.408 1.00 0.00 C ATOM 487 CG2 ILE A 34 7.240 -3.332 -3.464 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.359 -2.552 -4.284 1.00 0.00 C ATOM 0 H ILE A 34 7.054 1.014 -3.215 1.00 0.00 H new ATOM 0 HA ILE A 34 8.084 -1.495 -2.105 1.00 0.00 H new ATOM 0 HB ILE A 34 6.853 -1.634 -4.798 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.119 -1.955 -2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.022 -0.650 -3.527 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.579 -4.025 -3.985 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.261 -3.468 -3.820 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.200 -3.528 -2.393 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.323 -2.373 -3.998 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.498 -2.282 -5.331 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.596 -3.607 -4.147 1.00 0.00 H new