USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 232 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 NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD Set 1.1: A 18 THR OG1 : rot 180:sc= -0.0657 USER MOD Set 1.2: A 19 THR OG1 : rot 180:sc= -0.343 USER MOD Set 1.3: A 22 ASN : amide:sc= -0.492 K(o=-0.9,f=-2!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= -0.0118 (180deg=-0.146) USER MOD Single : A 15 SER OG : rot 109:sc= 1.43 USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= -0.029 (180deg=-0.219) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -113:sc= 1.01 (180deg=-0.311) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -13:sc= 0.93 USER MOD Single : A 35 SER OG : rot 39:sc= 0.783 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.811 -9.524 6.183 1.00 0.00 N ATOM 2 CA GLY A 1 -18.004 -8.347 5.771 1.00 0.00 C ATOM 3 C GLY A 1 -16.732 -8.742 5.041 1.00 0.00 C ATOM 4 O GLY A 1 -15.656 -8.221 5.333 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.668 -9.202 6.677 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.082 -10.071 5.341 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.249 -10.124 6.820 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.605 -7.706 5.126 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.746 -7.760 6.653 1.00 0.00 H new ATOM 10 N SER A 2 -16.859 -9.650 4.083 1.00 0.00 N ATOM 11 CA SER A 2 -15.727 -10.108 3.291 1.00 0.00 C ATOM 12 C SER A 2 -15.173 -8.975 2.429 1.00 0.00 C ATOM 13 O SER A 2 -15.937 -8.152 1.918 1.00 0.00 O ATOM 14 CB SER A 2 -16.155 -11.282 2.410 1.00 0.00 C ATOM 15 OG SER A 2 -16.700 -12.335 3.193 1.00 0.00 O ATOM 0 H SER A 2 -17.746 -10.088 3.834 1.00 0.00 H new ATOM 0 HA SER A 2 -14.938 -10.435 3.968 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.894 -10.945 1.683 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.298 -11.650 1.846 1.00 0.00 H new ATOM 0 HG SER A 2 -16.968 -13.073 2.607 1.00 0.00 H new ATOM 20 N SER A 3 -13.847 -8.934 2.308 1.00 0.00 N ATOM 21 CA SER A 3 -13.137 -7.903 1.549 1.00 0.00 C ATOM 22 C SER A 3 -13.150 -6.566 2.290 1.00 0.00 C ATOM 23 O SER A 3 -14.176 -6.136 2.826 1.00 0.00 O ATOM 24 CB SER A 3 -13.725 -7.745 0.133 1.00 0.00 C ATOM 25 OG SER A 3 -13.003 -6.788 -0.630 1.00 0.00 O ATOM 0 H SER A 3 -13.228 -9.622 2.738 1.00 0.00 H new ATOM 0 HA SER A 3 -12.101 -8.226 1.449 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.707 -8.707 -0.378 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.769 -7.441 0.204 1.00 0.00 H new ATOM 0 HG SER A 3 -13.401 -6.714 -1.523 1.00 0.00 H new ATOM 30 N GLY A 4 -11.980 -5.935 2.336 1.00 0.00 N ATOM 31 CA GLY A 4 -11.818 -4.667 3.020 1.00 0.00 C ATOM 32 C GLY A 4 -12.464 -3.507 2.285 1.00 0.00 C ATOM 33 O GLY A 4 -13.656 -3.531 1.981 1.00 0.00 O ATOM 0 H GLY A 4 -11.127 -6.289 1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.249 -4.742 4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.755 -4.462 3.146 1.00 0.00 H new ATOM 37 N LYS A 5 -11.669 -2.486 2.008 1.00 0.00 N ATOM 38 CA LYS A 5 -12.137 -1.294 1.322 1.00 0.00 C ATOM 39 C LYS A 5 -10.961 -0.528 0.721 1.00 0.00 C ATOM 40 O LYS A 5 -9.881 -1.081 0.556 1.00 0.00 O ATOM 41 CB LYS A 5 -12.945 -0.412 2.287 1.00 0.00 C ATOM 42 CG LYS A 5 -12.242 -0.123 3.607 1.00 0.00 C ATOM 43 CD LYS A 5 -13.019 0.872 4.459 1.00 0.00 C ATOM 44 CE LYS A 5 -14.384 0.338 4.859 1.00 0.00 C ATOM 45 NZ LYS A 5 -14.279 -0.871 5.713 1.00 0.00 N ATOM 0 H LYS A 5 -10.679 -2.461 2.253 1.00 0.00 H new ATOM 0 HA LYS A 5 -12.793 -1.590 0.504 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -13.171 0.534 1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -13.898 -0.899 2.495 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -12.114 -1.053 4.161 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.245 0.270 3.409 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -12.445 1.107 5.355 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.142 1.803 3.906 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -14.934 1.113 5.393 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -14.957 0.100 3.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.212 -1.094 6.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -13.948 -1.673 5.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -13.603 -0.694 6.483 1.00 0.00 H new ATOM 55 N ARG A 6 -11.226 0.672 0.235 1.00 0.00 N ATOM 56 CA ARG A 6 -10.238 1.423 -0.549 1.00 0.00 C ATOM 57 C ARG A 6 -9.118 2.097 0.266 1.00 0.00 C ATOM 58 O ARG A 6 -8.013 2.256 -0.255 1.00 0.00 O ATOM 59 CB ARG A 6 -10.920 2.467 -1.433 1.00 0.00 C ATOM 60 CG ARG A 6 -11.890 1.876 -2.445 1.00 0.00 C ATOM 61 CD ARG A 6 -11.241 0.773 -3.275 1.00 0.00 C ATOM 62 NE ARG A 6 -12.117 0.311 -4.354 1.00 0.00 N ATOM 63 CZ ARG A 6 -12.448 1.058 -5.411 1.00 0.00 C ATOM 64 NH1 ARG A 6 -11.812 2.200 -5.647 1.00 0.00 N ATOM 65 NH2 ARG A 6 -13.362 0.634 -6.269 1.00 0.00 N ATOM 0 H ARG A 6 -12.115 1.155 0.365 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.748 0.661 -1.155 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.457 3.172 -0.798 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.156 3.034 -1.965 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -12.759 1.475 -1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -12.250 2.664 -3.106 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.306 1.140 -3.699 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.989 -0.067 -2.628 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.496 -0.634 -4.295 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.069 2.509 -5.020 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.067 2.768 -6.455 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.818 -0.267 -6.125 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.611 1.208 -7.074 1.00 0.00 H new ATOM 76 N PRO A 7 -9.373 2.596 1.497 1.00 0.00 N ATOM 77 CA PRO A 7 -8.362 3.340 2.287 1.00 0.00 C ATOM 78 C PRO A 7 -7.154 2.507 2.731 1.00 0.00 C ATOM 79 O PRO A 7 -6.340 2.974 3.528 1.00 0.00 O ATOM 80 CB PRO A 7 -9.156 3.765 3.520 1.00 0.00 C ATOM 81 CG PRO A 7 -10.208 2.728 3.616 1.00 0.00 C ATOM 82 CD PRO A 7 -10.658 2.575 2.206 1.00 0.00 C ATOM 0 HA PRO A 7 -7.928 4.145 1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.531 3.789 4.413 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.582 4.761 3.402 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.818 1.793 4.019 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.024 3.040 4.268 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.202 1.644 2.046 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.315 3.386 1.893 1.00 0.00 H new ATOM 87 N PHE A 8 -6.991 1.323 2.166 1.00 0.00 N ATOM 88 CA PHE A 8 -5.828 0.489 2.457 1.00 0.00 C ATOM 89 C PHE A 8 -4.670 0.899 1.556 1.00 0.00 C ATOM 90 O PHE A 8 -4.092 0.069 0.855 1.00 0.00 O ATOM 91 CB PHE A 8 -6.136 -0.996 2.241 1.00 0.00 C ATOM 92 CG PHE A 8 -7.239 -1.556 3.098 1.00 0.00 C ATOM 93 CD1 PHE A 8 -8.186 -0.729 3.672 1.00 0.00 C ATOM 94 CD2 PHE A 8 -7.346 -2.922 3.289 1.00 0.00 C ATOM 95 CE1 PHE A 8 -9.215 -1.245 4.421 1.00 0.00 C ATOM 96 CE2 PHE A 8 -8.373 -3.449 4.041 1.00 0.00 C ATOM 97 CZ PHE A 8 -9.313 -2.604 4.606 1.00 0.00 C ATOM 0 H PHE A 8 -7.648 0.913 1.502 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.561 0.634 3.504 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.400 -1.147 1.194 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.228 -1.569 2.427 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.116 0.339 3.529 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.617 -3.582 2.844 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -9.946 -0.585 4.864 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.445 -4.516 4.189 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.123 -3.012 5.192 1.00 0.00 H new ATOM 106 N VAL A 9 -4.412 2.195 1.487 1.00 0.00 N ATOM 107 CA VAL A 9 -3.411 2.708 0.573 1.00 0.00 C ATOM 108 C VAL A 9 -2.021 2.453 1.138 1.00 0.00 C ATOM 109 O VAL A 9 -1.800 2.556 2.349 1.00 0.00 O ATOM 110 CB VAL A 9 -3.595 4.219 0.291 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.245 5.052 1.511 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.773 4.650 -0.911 1.00 0.00 C ATOM 0 H VAL A 9 -4.880 2.905 2.050 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.531 2.183 -0.374 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.647 4.389 0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.384 6.109 1.282 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.894 4.772 2.341 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.206 4.874 1.787 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.919 5.715 -1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.718 4.456 -0.719 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.091 4.089 -1.790 1.00 0.00 H new ATOM 122 N CYS A 10 -1.116 2.047 0.269 1.00 0.00 N ATOM 123 CA CYS A 10 0.223 1.699 0.674 1.00 0.00 C ATOM 124 C CYS A 10 0.910 2.864 1.365 1.00 0.00 C ATOM 125 O CYS A 10 0.789 4.018 0.953 1.00 0.00 O ATOM 126 CB CYS A 10 1.028 1.268 -0.534 1.00 0.00 C ATOM 127 SG CYS A 10 2.752 0.845 -0.161 1.00 0.00 S ATOM 0 H CYS A 10 -1.291 1.951 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 10 0.160 0.875 1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.544 0.405 -0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.013 2.070 -1.272 1.00 0.00 H new ATOM 131 N ARG A 11 1.584 2.542 2.447 1.00 0.00 N ATOM 132 CA ARG A 11 2.265 3.529 3.257 1.00 0.00 C ATOM 133 C ARG A 11 3.495 4.054 2.541 1.00 0.00 C ATOM 134 O ARG A 11 3.853 5.226 2.676 1.00 0.00 O ATOM 135 CB ARG A 11 2.668 2.908 4.589 1.00 0.00 C ATOM 136 CG ARG A 11 1.515 2.191 5.251 1.00 0.00 C ATOM 137 CD ARG A 11 1.889 1.612 6.602 1.00 0.00 C ATOM 138 NE ARG A 11 0.773 0.882 7.210 1.00 0.00 N ATOM 139 CZ ARG A 11 -0.406 1.429 7.532 1.00 0.00 C ATOM 140 NH1 ARG A 11 -0.615 2.730 7.367 1.00 0.00 N ATOM 141 NH2 ARG A 11 -1.370 0.672 8.041 1.00 0.00 N ATOM 0 H ARG A 11 1.676 1.586 2.791 1.00 0.00 H new ATOM 0 HA ARG A 11 1.586 4.363 3.434 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.487 2.207 4.429 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.041 3.687 5.254 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.683 2.884 5.374 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.168 1.389 4.599 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.741 0.942 6.487 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.203 2.416 7.268 1.00 0.00 H new ATOM 0 HE ARG A 11 0.903 -0.111 7.401 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.126 3.322 6.992 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.517 3.137 7.615 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.212 -0.325 8.186 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.269 1.087 8.287 1.00 0.00 H new ATOM 152 N ILE A 12 4.213 3.154 1.880 1.00 0.00 N ATOM 153 CA ILE A 12 5.479 3.517 1.272 1.00 0.00 C ATOM 154 C ILE A 12 5.271 4.240 -0.051 1.00 0.00 C ATOM 155 O ILE A 12 5.714 5.376 -0.214 1.00 0.00 O ATOM 156 CB ILE A 12 6.396 2.300 1.049 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.598 1.525 2.356 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.742 2.756 0.496 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.229 2.342 3.467 1.00 0.00 C ATOM 0 H ILE A 12 3.941 2.179 1.754 1.00 0.00 H new ATOM 0 HA ILE A 12 5.970 4.187 1.977 1.00 0.00 H new ATOM 0 HB ILE A 12 5.920 1.636 0.327 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.633 1.151 2.697 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.225 0.656 2.158 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.384 1.889 0.341 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.590 3.269 -0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.215 3.436 1.204 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.338 1.723 4.357 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.210 2.694 3.148 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.593 3.197 3.696 1.00 0.00 H new ATOM 170 N CYS A 13 4.473 3.659 -0.942 1.00 0.00 N ATOM 171 CA CYS A 13 4.097 4.376 -2.143 1.00 0.00 C ATOM 172 C CYS A 13 2.735 5.028 -1.922 1.00 0.00 C ATOM 173 O CYS A 13 2.542 5.710 -0.917 1.00 0.00 O ATOM 174 CB CYS A 13 4.165 3.500 -3.426 1.00 0.00 C ATOM 175 SG CYS A 13 3.012 2.086 -3.566 1.00 0.00 S ATOM 0 H CYS A 13 4.086 2.719 -0.855 1.00 0.00 H new ATOM 0 HA CYS A 13 4.830 5.161 -2.328 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.999 4.152 -4.284 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.180 3.112 -3.512 1.00 0.00 H new ATOM 179 N LEU A 14 1.790 4.744 -2.795 1.00 0.00 N ATOM 180 CA LEU A 14 0.415 5.225 -2.659 1.00 0.00 C ATOM 181 C LEU A 14 -0.521 4.372 -3.493 1.00 0.00 C ATOM 182 O LEU A 14 -1.504 4.861 -4.051 1.00 0.00 O ATOM 183 CB LEU A 14 0.276 6.697 -3.076 1.00 0.00 C ATOM 184 CG LEU A 14 0.830 7.729 -2.091 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.717 9.129 -2.669 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.092 7.644 -0.763 1.00 0.00 C ATOM 0 H LEU A 14 1.947 4.172 -3.625 1.00 0.00 H new ATOM 0 HA LEU A 14 0.148 5.148 -1.605 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.779 6.832 -4.034 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.781 6.910 -3.238 1.00 0.00 H new ATOM 0 HG LEU A 14 1.884 7.510 -1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.115 9.850 -1.956 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.284 9.186 -3.598 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.330 9.357 -2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.498 8.384 -0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.968 7.840 -0.923 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.217 6.647 -0.340 1.00 0.00 H new ATOM 197 N SER A 15 -0.268 3.076 -3.491 1.00 0.00 N ATOM 198 CA SER A 15 -1.152 2.136 -4.151 1.00 0.00 C ATOM 199 C SER A 15 -2.243 1.679 -3.182 1.00 0.00 C ATOM 200 O SER A 15 -1.943 1.117 -2.134 1.00 0.00 O ATOM 201 CB SER A 15 -0.337 0.943 -4.645 1.00 0.00 C ATOM 202 OG SER A 15 0.741 1.371 -5.465 1.00 0.00 O ATOM 0 H SER A 15 0.542 2.652 -3.040 1.00 0.00 H new ATOM 0 HA SER A 15 -1.631 2.617 -5.004 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.049 0.383 -3.793 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.980 0.266 -5.207 1.00 0.00 H new ATOM 0 HG SER A 15 1.586 1.251 -4.983 1.00 0.00 H new ATOM 207 N ALA A 16 -3.498 1.905 -3.530 1.00 0.00 N ATOM 208 CA ALA A 16 -4.604 1.484 -2.680 1.00 0.00 C ATOM 209 C ALA A 16 -5.024 0.055 -3.005 1.00 0.00 C ATOM 210 O ALA A 16 -5.215 -0.288 -4.174 1.00 0.00 O ATOM 211 CB ALA A 16 -5.781 2.438 -2.820 1.00 0.00 C ATOM 0 H ALA A 16 -3.778 2.375 -4.391 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.266 1.509 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.597 2.106 -2.177 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.473 3.442 -2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.118 2.451 -3.857 1.00 0.00 H new ATOM 217 N PHE A 17 -5.200 -0.762 -1.976 1.00 0.00 N ATOM 218 CA PHE A 17 -5.638 -2.142 -2.160 1.00 0.00 C ATOM 219 C PHE A 17 -6.901 -2.406 -1.354 1.00 0.00 C ATOM 220 O PHE A 17 -7.100 -1.815 -0.304 1.00 0.00 O ATOM 221 CB PHE A 17 -4.551 -3.152 -1.760 1.00 0.00 C ATOM 222 CG PHE A 17 -3.278 -3.048 -2.559 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.426 -1.966 -2.409 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.948 -4.030 -3.478 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.271 -1.871 -3.158 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.792 -3.940 -4.228 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.953 -2.857 -4.069 1.00 0.00 C ATOM 0 H PHE A 17 -5.047 -0.495 -1.004 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.843 -2.275 -3.222 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.315 -3.014 -0.705 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.952 -4.160 -1.868 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.668 -1.189 -1.699 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.604 -4.878 -3.610 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.615 -1.023 -3.031 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.545 -4.716 -4.938 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.050 -2.781 -4.656 1.00 0.00 H new ATOM 236 N THR A 18 -7.789 -3.230 -1.892 1.00 0.00 N ATOM 237 CA THR A 18 -9.071 -3.499 -1.252 1.00 0.00 C ATOM 238 C THR A 18 -8.911 -4.252 0.073 1.00 0.00 C ATOM 239 O THR A 18 -9.436 -3.842 1.106 1.00 0.00 O ATOM 240 CB THR A 18 -9.978 -4.311 -2.188 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.292 -5.498 -2.614 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.381 -3.488 -3.401 1.00 0.00 C ATOM 0 H THR A 18 -7.646 -3.725 -2.772 1.00 0.00 H new ATOM 0 HA THR A 18 -9.526 -2.532 -1.039 1.00 0.00 H new ATOM 0 HB THR A 18 -10.881 -4.585 -1.643 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.873 -6.016 -3.210 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.023 -4.085 -4.049 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.921 -2.599 -3.075 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.488 -3.189 -3.951 1.00 0.00 H new ATOM 250 N THR A 19 -8.194 -5.361 0.036 1.00 0.00 N ATOM 251 CA THR A 19 -7.972 -6.165 1.227 1.00 0.00 C ATOM 252 C THR A 19 -6.587 -5.924 1.793 1.00 0.00 C ATOM 253 O THR A 19 -5.635 -5.672 1.046 1.00 0.00 O ATOM 254 CB THR A 19 -8.148 -7.671 0.950 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.204 -8.107 -0.033 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.562 -7.970 0.479 1.00 0.00 C ATOM 0 H THR A 19 -7.754 -5.727 -0.808 1.00 0.00 H new ATOM 0 HA THR A 19 -8.724 -5.857 1.954 1.00 0.00 H new ATOM 0 HB THR A 19 -7.970 -8.212 1.879 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.324 -9.065 -0.200 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.664 -9.039 0.289 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.273 -7.668 1.248 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.764 -7.418 -0.439 1.00 0.00 H new ATOM 264 N LYS A 20 -6.466 -6.099 3.102 1.00 0.00 N ATOM 265 CA LYS A 20 -5.178 -6.011 3.779 1.00 0.00 C ATOM 266 C LYS A 20 -4.210 -6.964 3.130 1.00 0.00 C ATOM 267 O LYS A 20 -3.014 -6.695 3.021 1.00 0.00 O ATOM 268 CB LYS A 20 -5.309 -6.399 5.247 1.00 0.00 C ATOM 269 CG LYS A 20 -6.335 -5.593 5.989 1.00 0.00 C ATOM 270 CD LYS A 20 -6.347 -5.939 7.467 1.00 0.00 C ATOM 271 CE LYS A 20 -7.475 -5.243 8.207 1.00 0.00 C ATOM 272 NZ LYS A 20 -8.812 -5.691 7.734 1.00 0.00 N ATOM 0 H LYS A 20 -7.250 -6.304 3.721 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.824 -4.983 3.706 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.570 -7.455 5.314 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.342 -6.278 5.734 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.126 -4.531 5.864 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.321 -5.776 5.563 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.448 -7.018 7.586 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.393 -5.657 7.913 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.384 -5.440 9.275 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.386 -4.165 8.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.537 -5.411 8.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.021 -5.250 6.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.814 -6.726 7.629 1.00 0.00 H new ATOM 282 N ALA A 21 -4.742 -8.119 2.786 1.00 0.00 N ATOM 283 CA ALA A 21 -3.953 -9.186 2.244 1.00 0.00 C ATOM 284 C ALA A 21 -3.196 -8.743 0.995 1.00 0.00 C ATOM 285 O ALA A 21 -2.015 -9.064 0.833 1.00 0.00 O ATOM 286 CB ALA A 21 -4.832 -10.387 1.944 1.00 0.00 C ATOM 0 H ALA A 21 -5.734 -8.336 2.878 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.212 -9.471 2.991 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.222 -11.191 1.533 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.309 -10.727 2.863 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.597 -10.106 1.220 1.00 0.00 H new ATOM 292 N ASN A 22 -3.863 -7.971 0.132 1.00 0.00 N ATOM 293 CA ASN A 22 -3.210 -7.457 -1.071 1.00 0.00 C ATOM 294 C ASN A 22 -2.070 -6.512 -0.708 1.00 0.00 C ATOM 295 O ASN A 22 -0.987 -6.588 -1.285 1.00 0.00 O ATOM 296 CB ASN A 22 -4.187 -6.741 -2.010 1.00 0.00 C ATOM 297 CG ASN A 22 -5.252 -7.654 -2.576 1.00 0.00 C ATOM 298 OD1 ASN A 22 -4.951 -8.726 -3.093 1.00 0.00 O ATOM 299 ND2 ASN A 22 -6.491 -7.204 -2.551 1.00 0.00 N ATOM 0 H ASN A 22 -4.838 -7.693 0.242 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.813 -8.324 -1.599 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.667 -5.925 -1.470 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.628 -6.293 -2.832 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.241 -7.752 -2.971 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.699 -6.308 -2.111 1.00 0.00 H new ATOM 305 N CYS A 23 -2.308 -5.640 0.263 1.00 0.00 N ATOM 306 CA CYS A 23 -1.288 -4.702 0.713 1.00 0.00 C ATOM 307 C CYS A 23 -0.096 -5.451 1.315 1.00 0.00 C ATOM 308 O CYS A 23 1.059 -5.084 1.092 1.00 0.00 O ATOM 309 CB CYS A 23 -1.886 -3.725 1.731 1.00 0.00 C ATOM 310 SG CYS A 23 -0.748 -2.440 2.303 1.00 0.00 S ATOM 0 H CYS A 23 -3.199 -5.563 0.754 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.930 -4.134 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.759 -3.247 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.238 -4.290 2.594 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.356 -1.671 3.157 1.00 0.00 H new ATOM 315 N ALA A 24 -0.388 -6.486 2.099 1.00 0.00 N ATOM 316 CA ALA A 24 0.648 -7.269 2.765 1.00 0.00 C ATOM 317 C ALA A 24 1.621 -7.902 1.768 1.00 0.00 C ATOM 318 O ALA A 24 2.836 -7.788 1.930 1.00 0.00 O ATOM 319 CB ALA A 24 0.015 -8.339 3.639 1.00 0.00 C ATOM 0 H ALA A 24 -1.339 -6.803 2.289 1.00 0.00 H new ATOM 0 HA ALA A 24 1.224 -6.587 3.390 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.797 -8.917 4.131 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.616 -7.867 4.392 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.591 -9.001 3.021 1.00 0.00 H new ATOM 325 N ARG A 25 1.091 -8.542 0.723 1.00 0.00 N ATOM 326 CA ARG A 25 1.945 -9.148 -0.301 1.00 0.00 C ATOM 327 C ARG A 25 2.689 -8.070 -1.084 1.00 0.00 C ATOM 328 O ARG A 25 3.854 -8.232 -1.435 1.00 0.00 O ATOM 329 CB ARG A 25 1.155 -10.054 -1.259 1.00 0.00 C ATOM 330 CG ARG A 25 0.029 -9.363 -2.012 1.00 0.00 C ATOM 331 CD ARG A 25 -0.573 -10.280 -3.063 1.00 0.00 C ATOM 332 NE ARG A 25 -1.725 -9.677 -3.731 1.00 0.00 N ATOM 333 CZ ARG A 25 -2.379 -10.245 -4.752 1.00 0.00 C ATOM 334 NH1 ARG A 25 -1.888 -11.332 -5.336 1.00 0.00 N ATOM 335 NH2 ARG A 25 -3.505 -9.706 -5.207 1.00 0.00 N ATOM 0 H ARG A 25 0.090 -8.653 0.564 1.00 0.00 H new ATOM 0 HA ARG A 25 2.668 -9.778 0.218 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.847 -10.483 -1.984 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.736 -10.883 -0.689 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.745 -9.053 -1.310 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.408 -8.459 -2.488 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.186 -10.526 -3.805 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.876 -11.216 -2.594 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.050 -8.769 -3.399 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.011 -11.736 -5.007 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.388 -11.763 -6.114 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.874 -8.857 -4.778 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.001 -10.141 -5.985 1.00 0.00 H new ATOM 346 N HIS A 26 2.009 -6.960 -1.322 1.00 0.00 N ATOM 347 CA HIS A 26 2.586 -5.821 -2.024 1.00 0.00 C ATOM 348 C HIS A 26 3.814 -5.266 -1.290 1.00 0.00 C ATOM 349 O HIS A 26 4.764 -4.808 -1.920 1.00 0.00 O ATOM 350 CB HIS A 26 1.523 -4.725 -2.149 1.00 0.00 C ATOM 351 CG HIS A 26 2.062 -3.411 -2.618 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.436 -3.124 -3.914 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.397 -2.331 -1.883 1.00 0.00 C ATOM 354 CE1 HIS A 26 2.985 -1.895 -3.909 1.00 0.00 C ATOM 355 NE2 HIS A 26 2.978 -1.381 -2.692 1.00 0.00 N ATOM 0 H HIS A 26 1.040 -6.822 -1.034 1.00 0.00 H new ATOM 0 HA HIS A 26 2.911 -6.153 -3.010 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.751 -5.058 -2.842 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.043 -4.585 -1.180 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.318 -3.730 -4.726 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.234 -2.227 -0.820 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.378 -1.396 -4.782 1.00 0.00 H new ATOM 362 N LEU A 27 3.684 -5.134 0.024 1.00 0.00 N ATOM 363 CA LEU A 27 4.659 -4.421 0.853 1.00 0.00 C ATOM 364 C LEU A 27 6.106 -4.880 0.618 1.00 0.00 C ATOM 365 O LEU A 27 7.037 -4.074 0.735 1.00 0.00 O ATOM 366 CB LEU A 27 4.290 -4.577 2.330 1.00 0.00 C ATOM 367 CG LEU A 27 5.151 -3.773 3.302 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.025 -2.284 3.014 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.756 -4.079 4.739 1.00 0.00 C ATOM 0 H LEU A 27 2.899 -5.518 0.550 1.00 0.00 H new ATOM 0 HA LEU A 27 4.617 -3.371 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.249 -4.282 2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.358 -5.632 2.596 1.00 0.00 H new ATOM 0 HG LEU A 27 6.193 -4.062 3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.644 -1.724 3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.356 -2.081 1.995 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.985 -1.979 3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.379 -3.498 5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.709 -3.817 4.892 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.897 -5.142 4.937 1.00 0.00 H new ATOM 380 N LYS A 28 6.297 -6.176 0.386 1.00 0.00 N ATOM 381 CA LYS A 28 7.638 -6.754 0.255 1.00 0.00 C ATOM 382 C LYS A 28 8.486 -6.039 -0.800 1.00 0.00 C ATOM 383 O LYS A 28 9.709 -6.006 -0.692 1.00 0.00 O ATOM 384 CB LYS A 28 7.564 -8.258 -0.046 1.00 0.00 C ATOM 385 CG LYS A 28 6.870 -8.615 -1.352 1.00 0.00 C ATOM 386 CD LYS A 28 6.781 -10.125 -1.539 1.00 0.00 C ATOM 387 CE LYS A 28 8.154 -10.774 -1.673 1.00 0.00 C ATOM 388 NZ LYS A 28 8.844 -10.357 -2.924 1.00 0.00 N ATOM 0 H LYS A 28 5.539 -6.851 0.284 1.00 0.00 H new ATOM 0 HA LYS A 28 8.132 -6.611 1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.577 -8.660 -0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.042 -8.753 0.773 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.868 -8.186 -1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.414 -8.175 -2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.256 -10.563 -0.691 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.190 -10.344 -2.428 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.768 -10.506 -0.813 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.046 -11.859 -1.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.934 -11.175 -3.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.291 -9.612 -3.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.790 -9.993 -2.694 1.00 0.00 H new ATOM 398 N VAL A 29 7.848 -5.500 -1.834 1.00 0.00 N ATOM 399 CA VAL A 29 8.584 -4.833 -2.906 1.00 0.00 C ATOM 400 C VAL A 29 9.437 -3.679 -2.372 1.00 0.00 C ATOM 401 O VAL A 29 10.528 -3.428 -2.870 1.00 0.00 O ATOM 402 CB VAL A 29 7.660 -4.307 -4.030 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.868 -5.443 -4.646 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.731 -3.211 -3.530 1.00 0.00 C ATOM 0 H VAL A 29 6.835 -5.510 -1.954 1.00 0.00 H new ATOM 0 HA VAL A 29 9.235 -5.596 -3.332 1.00 0.00 H new ATOM 0 HB VAL A 29 8.296 -3.869 -4.800 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.224 -5.052 -5.434 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.554 -6.178 -5.068 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.255 -5.917 -3.879 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.099 -2.868 -4.349 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.105 -3.602 -2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.322 -2.376 -3.154 1.00 0.00 H new ATOM 414 N HIS A 30 8.931 -2.962 -1.376 1.00 0.00 N ATOM 415 CA HIS A 30 9.642 -1.808 -0.823 1.00 0.00 C ATOM 416 C HIS A 30 10.781 -2.235 0.100 1.00 0.00 C ATOM 417 O HIS A 30 10.977 -1.669 1.177 1.00 0.00 O ATOM 418 CB HIS A 30 8.673 -0.899 -0.075 1.00 0.00 C ATOM 419 CG HIS A 30 7.579 -0.343 -0.936 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.780 0.494 -2.017 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.243 -0.508 -0.840 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.573 0.804 -2.524 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.612 0.219 -1.839 1.00 0.00 N ATOM 0 H HIS A 30 8.033 -3.156 -0.933 1.00 0.00 H new ATOM 0 HA HIS A 30 10.079 -1.259 -1.657 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.227 -1.458 0.748 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.231 -0.073 0.366 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.681 0.818 -2.367 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.742 -1.113 -0.099 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.414 1.446 -3.378 1.00 0.00 H new ATOM 430 N THR A 31 11.568 -3.178 -0.386 1.00 0.00 N ATOM 431 CA THR A 31 12.758 -3.656 0.291 1.00 0.00 C ATOM 432 C THR A 31 13.396 -4.758 -0.555 1.00 0.00 C ATOM 433 O THR A 31 14.617 -4.809 -0.718 1.00 0.00 O ATOM 434 CB THR A 31 12.468 -4.159 1.732 1.00 0.00 C ATOM 435 OG1 THR A 31 13.686 -4.565 2.366 1.00 0.00 O ATOM 436 CG2 THR A 31 11.482 -5.318 1.749 1.00 0.00 C ATOM 0 H THR A 31 11.394 -3.641 -1.278 1.00 0.00 H new ATOM 0 HA THR A 31 13.448 -2.819 0.399 1.00 0.00 H new ATOM 0 HB THR A 31 12.020 -3.328 2.277 1.00 0.00 H new ATOM 0 HG1 THR A 31 13.493 -4.879 3.274 1.00 0.00 H new ATOM 0 HG21 THR A 31 11.311 -5.635 2.778 1.00 0.00 H new ATOM 0 HG22 THR A 31 10.539 -5.000 1.306 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.889 -6.151 1.176 1.00 0.00 H new ATOM 444 N ASP A 32 12.547 -5.606 -1.133 1.00 0.00 N ATOM 445 CA ASP A 32 12.995 -6.679 -2.014 1.00 0.00 C ATOM 446 C ASP A 32 13.493 -6.109 -3.346 1.00 0.00 C ATOM 447 O ASP A 32 14.671 -6.235 -3.687 1.00 0.00 O ATOM 448 CB ASP A 32 11.828 -7.645 -2.252 1.00 0.00 C ATOM 449 CG ASP A 32 12.201 -8.874 -3.058 1.00 0.00 C ATOM 450 OD1 ASP A 32 13.388 -9.048 -3.385 1.00 0.00 O ATOM 451 OD2 ASP A 32 11.299 -9.688 -3.340 1.00 0.00 O ATOM 0 H ASP A 32 11.536 -5.568 -1.004 1.00 0.00 H new ATOM 0 HA ASP A 32 13.823 -7.211 -1.545 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.430 -7.962 -1.288 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.029 -7.113 -2.768 1.00 0.00 H new ATOM 455 N THR A 33 12.602 -5.415 -4.051 1.00 0.00 N ATOM 456 CA THR A 33 12.925 -4.738 -5.303 1.00 0.00 C ATOM 457 C THR A 33 11.847 -3.694 -5.605 1.00 0.00 C ATOM 458 O THR A 33 10.657 -3.979 -5.473 1.00 0.00 O ATOM 459 CB THR A 33 13.020 -5.734 -6.485 1.00 0.00 C ATOM 460 OG1 THR A 33 14.029 -6.716 -6.222 1.00 0.00 O ATOM 461 CG2 THR A 33 13.355 -5.010 -7.776 1.00 0.00 C ATOM 0 H THR A 33 11.629 -5.306 -3.766 1.00 0.00 H new ATOM 0 HA THR A 33 13.898 -4.260 -5.187 1.00 0.00 H new ATOM 0 HB THR A 33 12.051 -6.222 -6.593 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.579 -6.425 -5.465 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.416 -5.730 -8.592 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.577 -4.279 -7.995 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.313 -4.500 -7.669 1.00 0.00 H new ATOM 469 N LEU A 34 12.263 -2.463 -5.885 1.00 0.00 N ATOM 470 CA LEU A 34 11.320 -1.360 -6.041 1.00 0.00 C ATOM 471 C LEU A 34 11.868 -0.294 -6.985 1.00 0.00 C ATOM 472 O LEU A 34 11.937 0.888 -6.646 1.00 0.00 O ATOM 473 CB LEU A 34 10.959 -0.726 -4.677 1.00 0.00 C ATOM 474 CG LEU A 34 12.106 -0.074 -3.872 1.00 0.00 C ATOM 475 CD1 LEU A 34 11.541 0.679 -2.677 1.00 0.00 C ATOM 476 CD2 LEU A 34 13.114 -1.111 -3.387 1.00 0.00 C ATOM 0 H LEU A 34 13.242 -2.204 -6.008 1.00 0.00 H new ATOM 0 HA LEU A 34 10.411 -1.775 -6.477 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.195 0.032 -4.849 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.507 -1.499 -4.055 1.00 0.00 H new ATOM 0 HG LEU A 34 12.623 0.618 -4.537 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.356 1.135 -2.116 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.861 1.456 -3.025 1.00 0.00 H new ATOM 0 HD13 LEU A 34 11.000 -0.014 -2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.905 -0.614 -2.825 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.612 -1.834 -2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.547 -1.627 -4.244 1.00 0.00 H new ATOM 487 N SER A 35 12.233 -0.717 -8.183 1.00 0.00 N ATOM 488 CA SER A 35 12.749 0.195 -9.187 1.00 0.00 C ATOM 489 C SER A 35 12.515 -0.377 -10.579 1.00 0.00 C ATOM 490 O SER A 35 13.229 -1.328 -10.963 1.00 0.00 O ATOM 491 CB SER A 35 14.242 0.450 -8.949 1.00 0.00 C ATOM 492 OG SER A 35 14.968 -0.768 -8.955 1.00 0.00 O ATOM 493 OXT SER A 35 11.584 0.094 -11.263 1.00 0.00 O ATOM 0 H SER A 35 12.181 -1.690 -8.484 1.00 0.00 H new ATOM 0 HA SER A 35 12.222 1.146 -9.111 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.630 1.114 -9.722 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.381 0.957 -7.994 1.00 0.00 H new ATOM 0 HG SER A 35 14.607 -1.361 -9.647 1.00 0.00 H new TER 498 SER A 35 HETATM 499 ZN ZN A 36 3.674 0.363 -2.134 1.00 0.00 ZN