USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 337 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 Set 1.1: A 22 GLN : amide:sc= 0.137 X(o=0.36,f=0.33) USER MOD Set 1.2: A 26 TYR OH : rot 5:sc= 0.218 USER MOD Single : A 9 ASN : amide:sc= 0.0676 K(o=0.068,f=-12!) USER MOD Single : A 13 GLN : amide:sc= 0.652 K(o=0.65,f=-3.1!) USER MOD Single : A 16 LYS NZ :NH3+ 174:sc= 1.13 (180deg=0.763) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0841 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0748 USER MOD Single : A 30 THR OG1 : rot 120:sc= 0.159 USER MOD Single : A 31 THR OG1 : rot 100:sc= -1.47 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 56:sc= 0.624 USER MOD Single : A 44 THR OG1 : rot 144:sc= 1.33 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 144:sc= 1.05 (180deg=-5.41!) USER MOD Single : A 52 LYS NZ :NH3+ 139:sc= 0.161 (180deg=-2.09!) USER MOD Single : A 53 TYR OH : rot 167:sc= 0.882 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.489 0.913 -7.044 1.00 0.00 N ATOM 105 CA GLY A 8 6.056 1.020 -7.312 1.00 0.00 C ATOM 106 C GLY A 8 5.743 2.312 -8.099 1.00 0.00 C ATOM 107 O GLY A 8 6.651 2.980 -8.578 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.721 0.152 -7.880 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.504 1.018 -6.372 1.00 0.00 H new ATOM 111 N ASN A 9 4.433 2.632 -8.229 1.00 0.00 N ATOM 112 CA ASN A 9 4.042 3.808 -9.006 1.00 0.00 C ATOM 113 C ASN A 9 3.551 4.901 -8.036 1.00 0.00 C ATOM 114 O ASN A 9 4.258 5.218 -7.088 1.00 0.00 O ATOM 115 CB ASN A 9 3.158 3.381 -10.210 1.00 0.00 C ATOM 116 CG ASN A 9 1.751 2.805 -9.909 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.073 3.241 -8.993 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.284 1.852 -10.737 1.00 0.00 N ATOM 0 H ASN A 9 3.661 2.107 -7.818 1.00 0.00 H new ATOM 0 HA ASN A 9 4.868 4.301 -9.519 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.032 4.249 -10.857 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.710 2.635 -10.782 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.344 1.478 -10.606 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.870 1.504 -11.496 1.00 0.00 H new ATOM 125 N ALA A 10 2.375 5.503 -8.310 1.00 0.00 N ATOM 126 CA ALA A 10 1.841 6.561 -7.419 1.00 0.00 C ATOM 127 C ALA A 10 2.872 7.662 -7.082 1.00 0.00 C ATOM 128 O ALA A 10 2.928 8.159 -5.966 1.00 0.00 O ATOM 129 CB ALA A 10 1.351 5.918 -6.116 1.00 0.00 C ATOM 0 H ALA A 10 1.789 5.285 -9.116 1.00 0.00 H new ATOM 0 HA ALA A 10 1.026 7.045 -7.957 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.957 6.690 -5.455 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.566 5.196 -6.339 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.182 5.411 -5.626 1.00 0.00 H new ATOM 135 N GLU A 11 3.687 7.997 -8.101 1.00 0.00 N ATOM 136 CA GLU A 11 4.707 9.039 -7.969 1.00 0.00 C ATOM 137 C GLU A 11 5.751 8.758 -6.852 1.00 0.00 C ATOM 138 O GLU A 11 6.451 9.663 -6.419 1.00 0.00 O ATOM 139 CB GLU A 11 4.049 10.410 -7.712 1.00 0.00 C ATOM 140 CG GLU A 11 2.849 10.747 -8.613 1.00 0.00 C ATOM 141 CD GLU A 11 2.200 12.060 -8.138 1.00 0.00 C ATOM 142 OE1 GLU A 11 1.684 12.091 -7.018 1.00 0.00 O ATOM 143 OE2 GLU A 11 2.222 13.036 -8.884 1.00 0.00 O ATOM 0 H GLU A 11 3.654 7.558 -9.021 1.00 0.00 H new ATOM 0 HA GLU A 11 5.245 9.043 -8.917 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.723 10.448 -6.673 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.805 11.186 -7.837 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.175 10.844 -9.649 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.120 9.937 -8.583 1.00 0.00 H new ATOM 150 N GLY A 12 5.815 7.490 -6.386 1.00 0.00 N ATOM 151 CA GLY A 12 6.742 7.162 -5.290 1.00 0.00 C ATOM 152 C GLY A 12 6.219 7.719 -3.938 1.00 0.00 C ATOM 153 O GLY A 12 6.957 7.761 -2.956 1.00 0.00 O ATOM 0 H GLY A 12 5.260 6.710 -6.737 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.862 6.081 -5.221 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.726 7.579 -5.504 1.00 0.00 H new ATOM 157 N GLN A 13 4.938 8.166 -3.929 1.00 0.00 N ATOM 158 CA GLN A 13 4.346 8.748 -2.727 1.00 0.00 C ATOM 159 C GLN A 13 4.303 7.694 -1.599 1.00 0.00 C ATOM 160 O GLN A 13 4.188 6.501 -1.851 1.00 0.00 O ATOM 161 CB GLN A 13 2.923 9.250 -3.058 1.00 0.00 C ATOM 162 CG GLN A 13 2.894 10.451 -4.042 1.00 0.00 C ATOM 163 CD GLN A 13 2.606 11.791 -3.348 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.861 11.971 -2.165 1.00 0.00 O ATOM 165 NE2 GLN A 13 2.043 12.710 -4.146 1.00 0.00 N ATOM 0 H GLN A 13 4.314 8.130 -4.735 1.00 0.00 H new ATOM 0 HA GLN A 13 4.951 9.588 -2.386 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.348 8.428 -3.486 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.425 9.539 -2.132 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.852 10.514 -4.557 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.134 10.272 -4.803 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.858 12.491 -5.125 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.799 13.628 -3.774 1.00 0.00 H new ATOM 174 N PRO A 14 4.412 8.183 -0.333 1.00 0.00 N ATOM 175 CA PRO A 14 4.457 7.307 0.831 1.00 0.00 C ATOM 176 C PRO A 14 3.199 6.439 0.970 1.00 0.00 C ATOM 177 O PRO A 14 2.098 6.881 0.663 1.00 0.00 O ATOM 178 CB PRO A 14 4.643 8.253 2.023 1.00 0.00 C ATOM 179 CG PRO A 14 4.193 9.632 1.525 1.00 0.00 C ATOM 180 CD PRO A 14 4.469 9.601 0.023 1.00 0.00 C ATOM 0 HA PRO A 14 5.267 6.582 0.754 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.047 7.930 2.877 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.683 8.274 2.349 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.137 9.804 1.732 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.748 10.432 2.015 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.727 10.178 -0.528 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.444 10.029 -0.210 1.00 0.00 H new ATOM 188 N CYS A 15 3.425 5.192 1.450 1.00 0.00 N ATOM 189 CA CYS A 15 2.306 4.263 1.651 1.00 0.00 C ATOM 190 C CYS A 15 1.164 4.946 2.420 1.00 0.00 C ATOM 191 O CYS A 15 1.388 5.720 3.345 1.00 0.00 O ATOM 192 CB CYS A 15 2.720 3.067 2.516 1.00 0.00 C ATOM 193 SG CYS A 15 3.698 1.814 1.659 1.00 0.00 S ATOM 0 H CYS A 15 4.343 4.822 1.696 1.00 0.00 H new ATOM 0 HA CYS A 15 1.996 3.944 0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.292 3.434 3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.821 2.596 2.914 1.00 0.00 H new ATOM 198 N LYS A 16 -0.061 4.616 1.966 1.00 0.00 N ATOM 199 CA LYS A 16 -1.248 5.232 2.529 1.00 0.00 C ATOM 200 C LYS A 16 -2.024 4.185 3.329 1.00 0.00 C ATOM 201 O LYS A 16 -2.541 3.209 2.810 1.00 0.00 O ATOM 202 CB LYS A 16 -2.082 5.820 1.376 1.00 0.00 C ATOM 203 CG LYS A 16 -3.286 6.717 1.758 1.00 0.00 C ATOM 204 CD LYS A 16 -2.950 7.811 2.787 1.00 0.00 C ATOM 205 CE LYS A 16 -3.006 7.292 4.230 1.00 0.00 C ATOM 206 NZ LYS A 16 -3.682 8.067 5.264 1.00 0.00 N ATOM 0 H LYS A 16 -0.239 3.938 1.225 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.991 6.042 3.212 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.415 6.402 0.740 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.455 4.992 0.773 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.675 7.189 0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.082 6.089 2.158 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.954 8.204 2.583 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.649 8.640 2.674 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.478 6.310 4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.978 7.142 4.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.708 7.519 6.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.167 8.956 5.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.653 8.279 4.959 1.00 0.00 H new ATOM 220 N PHE A 17 -2.072 4.487 4.637 1.00 0.00 N ATOM 221 CA PHE A 17 -2.806 3.695 5.609 1.00 0.00 C ATOM 222 C PHE A 17 -3.862 4.635 6.235 1.00 0.00 C ATOM 223 O PHE A 17 -3.558 5.794 6.529 1.00 0.00 O ATOM 224 CB PHE A 17 -1.839 3.204 6.709 1.00 0.00 C ATOM 225 CG PHE A 17 -0.692 2.378 6.179 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.885 1.380 5.229 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.599 2.600 6.644 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.183 0.641 4.743 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.665 1.853 6.170 1.00 0.00 C ATOM 230 CZ PHE A 17 1.465 0.874 5.213 1.00 0.00 C ATOM 0 H PHE A 17 -1.597 5.294 5.041 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.272 2.827 5.143 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.439 4.067 7.241 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.397 2.612 7.435 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.881 1.178 4.865 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.773 3.366 7.385 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.015 -0.119 3.995 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.659 2.036 6.550 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.298 0.299 4.837 1.00 0.00 H new ATOM 240 N PRO A 18 -5.114 4.137 6.418 1.00 0.00 N ATOM 241 CA PRO A 18 -5.642 2.896 5.847 1.00 0.00 C ATOM 242 C PRO A 18 -5.988 3.090 4.354 1.00 0.00 C ATOM 243 O PRO A 18 -6.557 4.111 3.986 1.00 0.00 O ATOM 244 CB PRO A 18 -6.941 2.658 6.628 1.00 0.00 C ATOM 245 CG PRO A 18 -7.400 4.056 7.057 1.00 0.00 C ATOM 246 CD PRO A 18 -6.109 4.870 7.199 1.00 0.00 C ATOM 0 HA PRO A 18 -4.929 2.075 5.915 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.692 2.168 6.008 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.772 2.015 7.491 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.066 4.498 6.316 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.950 4.020 7.998 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.238 5.884 6.822 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.808 4.954 8.243 1.00 0.00 H new ATOM 254 N PHE A 19 -5.644 2.076 3.535 1.00 0.00 N ATOM 255 CA PHE A 19 -6.057 2.086 2.130 1.00 0.00 C ATOM 256 C PHE A 19 -7.089 0.957 1.992 1.00 0.00 C ATOM 257 O PHE A 19 -6.918 -0.122 2.547 1.00 0.00 O ATOM 258 CB PHE A 19 -4.919 1.914 1.100 1.00 0.00 C ATOM 259 CG PHE A 19 -4.177 0.572 1.167 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.214 0.240 2.140 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.467 -0.382 0.183 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.523 -0.962 2.078 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.776 -1.613 0.135 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.795 -1.879 1.076 1.00 0.00 C ATOM 0 H PHE A 19 -5.096 1.263 3.818 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.458 3.072 1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.335 2.032 0.099 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.197 2.718 1.242 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.011 0.930 2.945 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.231 -0.173 -0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.767 -1.184 2.817 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.010 -2.340 -0.628 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.240 -2.804 1.028 1.00 0.00 H new ATOM 274 N ARG A 20 -8.173 1.265 1.257 1.00 0.00 N ATOM 275 CA ARG A 20 -9.261 0.308 1.071 1.00 0.00 C ATOM 276 C ARG A 20 -9.086 -0.386 -0.290 1.00 0.00 C ATOM 277 O ARG A 20 -9.135 0.262 -1.328 1.00 0.00 O ATOM 278 CB ARG A 20 -10.601 1.087 1.088 1.00 0.00 C ATOM 279 CG ARG A 20 -11.872 0.288 1.479 1.00 0.00 C ATOM 280 CD ARG A 20 -13.186 0.695 0.721 1.00 0.00 C ATOM 281 NE ARG A 20 -13.123 2.028 0.069 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.920 3.165 0.767 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.851 3.162 2.090 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.756 4.297 0.109 1.00 0.00 N ATOM 0 H ARG A 20 -8.312 2.161 0.790 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.255 -0.441 1.863 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.499 1.922 1.781 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.759 1.512 0.097 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.684 -0.771 1.301 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.039 0.406 2.550 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.403 -0.058 -0.037 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.017 0.687 1.426 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.237 2.086 -0.943 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.952 2.287 2.604 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.697 4.035 2.595 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.784 4.303 -0.911 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.601 5.166 0.620 1.00 0.00 H new ATOM 298 N PHE A 21 -8.893 -1.713 -0.234 1.00 0.00 N ATOM 299 CA PHE A 21 -8.756 -2.522 -1.441 1.00 0.00 C ATOM 300 C PHE A 21 -9.682 -3.737 -1.238 1.00 0.00 C ATOM 301 O PHE A 21 -9.822 -4.244 -0.137 1.00 0.00 O ATOM 302 CB PHE A 21 -7.278 -2.898 -1.609 1.00 0.00 C ATOM 303 CG PHE A 21 -7.071 -4.042 -2.560 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.495 -3.947 -3.875 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.441 -5.202 -2.136 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.219 -4.956 -4.788 1.00 0.00 C ATOM 307 CE2 PHE A 21 -6.172 -6.223 -3.037 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.542 -6.094 -4.370 1.00 0.00 C ATOM 0 H PHE A 21 -8.829 -2.242 0.636 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.045 -2.006 -2.356 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.726 -2.029 -1.968 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.862 -3.161 -0.636 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.048 -3.076 -4.195 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.158 -5.312 -1.099 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.529 -4.856 -5.818 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.674 -7.120 -2.701 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.304 -6.875 -5.077 1.00 0.00 H new ATOM 318 N GLN A 22 -10.352 -4.148 -2.322 1.00 0.00 N ATOM 319 CA GLN A 22 -11.339 -5.227 -2.283 1.00 0.00 C ATOM 320 C GLN A 22 -12.467 -4.945 -1.249 1.00 0.00 C ATOM 321 O GLN A 22 -13.130 -5.861 -0.783 1.00 0.00 O ATOM 322 CB GLN A 22 -10.717 -6.626 -1.991 1.00 0.00 C ATOM 323 CG GLN A 22 -9.633 -7.118 -2.981 1.00 0.00 C ATOM 324 CD GLN A 22 -8.777 -8.278 -2.428 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.556 -9.261 -3.120 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.296 -8.150 -1.185 1.00 0.00 N ATOM 0 H GLN A 22 -10.223 -3.741 -3.248 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.763 -5.253 -3.287 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.282 -6.605 -0.992 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.522 -7.361 -1.973 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.114 -7.440 -3.904 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.979 -6.284 -3.236 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.504 -7.313 -0.641 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.721 -8.890 -0.782 1.00 0.00 H new ATOM 335 N GLY A 23 -12.641 -3.649 -0.897 1.00 0.00 N ATOM 336 CA GLY A 23 -13.651 -3.288 0.100 1.00 0.00 C ATOM 337 C GLY A 23 -13.161 -3.464 1.556 1.00 0.00 C ATOM 338 O GLY A 23 -13.898 -3.221 2.502 1.00 0.00 O ATOM 0 H GLY A 23 -12.110 -2.866 -1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.949 -2.251 -0.053 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.539 -3.901 -0.054 1.00 0.00 H new ATOM 342 N THR A 24 -11.888 -3.875 1.682 1.00 0.00 N ATOM 343 CA THR A 24 -11.246 -4.142 2.963 1.00 0.00 C ATOM 344 C THR A 24 -10.208 -3.046 3.242 1.00 0.00 C ATOM 345 O THR A 24 -9.464 -2.642 2.360 1.00 0.00 O ATOM 346 CB THR A 24 -10.539 -5.506 2.837 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.522 -6.440 2.419 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.888 -5.973 4.151 1.00 0.00 C ATOM 0 H THR A 24 -11.275 -4.031 0.882 1.00 0.00 H new ATOM 0 HA THR A 24 -11.971 -4.155 3.777 1.00 0.00 H new ATOM 0 HB THR A 24 -9.723 -5.420 2.119 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.113 -7.325 2.324 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.407 -6.939 3.996 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.143 -5.243 4.467 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.652 -6.068 4.922 1.00 0.00 H new ATOM 356 N SER A 25 -10.197 -2.596 4.512 1.00 0.00 N ATOM 357 CA SER A 25 -9.223 -1.597 4.944 1.00 0.00 C ATOM 358 C SER A 25 -7.924 -2.328 5.320 1.00 0.00 C ATOM 359 O SER A 25 -7.946 -3.340 6.009 1.00 0.00 O ATOM 360 CB SER A 25 -9.767 -0.837 6.168 1.00 0.00 C ATOM 361 OG SER A 25 -8.793 0.059 6.688 1.00 0.00 O ATOM 0 H SER A 25 -10.842 -2.907 5.238 1.00 0.00 H new ATOM 0 HA SER A 25 -9.035 -0.881 4.144 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.663 -0.283 5.887 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.061 -1.548 6.940 1.00 0.00 H new ATOM 0 HG SER A 25 -9.163 0.531 7.463 1.00 0.00 H new ATOM 367 N TYR A 26 -6.816 -1.752 4.824 1.00 0.00 N ATOM 368 CA TYR A 26 -5.477 -2.261 5.071 1.00 0.00 C ATOM 369 C TYR A 26 -4.637 -1.134 5.679 1.00 0.00 C ATOM 370 O TYR A 26 -4.549 -0.040 5.133 1.00 0.00 O ATOM 371 CB TYR A 26 -4.826 -2.650 3.746 1.00 0.00 C ATOM 372 CG TYR A 26 -5.515 -3.789 3.058 1.00 0.00 C ATOM 373 CD1 TYR A 26 -5.159 -5.101 3.339 1.00 0.00 C ATOM 374 CD2 TYR A 26 -6.499 -3.550 2.109 1.00 0.00 C ATOM 375 CE1 TYR A 26 -5.767 -6.155 2.676 1.00 0.00 C ATOM 376 CE2 TYR A 26 -7.094 -4.610 1.452 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.745 -5.911 1.730 1.00 0.00 C ATOM 378 OH TYR A 26 -7.375 -6.931 1.049 1.00 0.00 O ATOM 0 H TYR A 26 -6.835 -0.917 4.239 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.533 -3.123 5.736 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.821 -1.784 3.084 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.785 -2.920 3.926 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.401 -5.302 4.081 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.799 -2.537 1.884 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -5.476 -7.171 2.899 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.849 -4.413 0.705 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.076 -7.794 1.404 1.00 0.00 H new ATOM 388 N ASP A 27 -4.008 -1.480 6.811 1.00 0.00 N ATOM 389 CA ASP A 27 -3.151 -0.573 7.565 1.00 0.00 C ATOM 390 C ASP A 27 -1.689 -1.073 7.562 1.00 0.00 C ATOM 391 O ASP A 27 -0.870 -0.653 8.370 1.00 0.00 O ATOM 392 CB ASP A 27 -3.705 -0.466 9.003 1.00 0.00 C ATOM 393 CG ASP A 27 -3.679 -1.797 9.789 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.920 -2.849 9.196 1.00 0.00 O ATOM 395 OD2 ASP A 27 -3.424 -1.762 10.991 1.00 0.00 O ATOM 0 H ASP A 27 -4.085 -2.408 7.228 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.151 0.414 7.101 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.126 0.278 9.550 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.731 -0.102 8.959 1.00 0.00 H new ATOM 400 N SER A 28 -1.402 -1.988 6.612 1.00 0.00 N ATOM 401 CA SER A 28 -0.064 -2.559 6.542 1.00 0.00 C ATOM 402 C SER A 28 0.214 -3.033 5.109 1.00 0.00 C ATOM 403 O SER A 28 -0.690 -3.155 4.290 1.00 0.00 O ATOM 404 CB SER A 28 -0.016 -3.755 7.523 1.00 0.00 C ATOM 405 OG SER A 28 -1.002 -4.726 7.209 1.00 0.00 O ATOM 0 H SER A 28 -2.060 -2.330 5.912 1.00 0.00 H new ATOM 0 HA SER A 28 0.692 -1.821 6.811 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.972 -4.214 7.490 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.167 -3.398 8.542 1.00 0.00 H new ATOM 0 HG SER A 28 -0.944 -5.469 7.846 1.00 0.00 H new ATOM 411 N CYS A 29 1.508 -3.329 4.890 1.00 0.00 N ATOM 412 CA CYS A 29 1.999 -3.865 3.622 1.00 0.00 C ATOM 413 C CYS A 29 1.268 -5.185 3.246 1.00 0.00 C ATOM 414 O CYS A 29 1.299 -6.123 4.039 1.00 0.00 O ATOM 415 CB CYS A 29 3.462 -4.234 3.868 1.00 0.00 C ATOM 416 SG CYS A 29 4.426 -2.817 4.467 1.00 0.00 S ATOM 0 H CYS A 29 2.237 -3.201 5.592 1.00 0.00 H new ATOM 0 HA CYS A 29 1.847 -3.134 2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.515 -5.043 4.597 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.902 -4.608 2.944 1.00 0.00 H new ATOM 0 HG CYS A 29 5.658 -3.182 4.662 1.00 0.00 H new ATOM 421 N THR A 30 0.646 -5.258 2.043 1.00 0.00 N ATOM 422 CA THR A 30 -0.025 -6.500 1.626 1.00 0.00 C ATOM 423 C THR A 30 0.721 -7.065 0.410 1.00 0.00 C ATOM 424 O THR A 30 1.700 -6.504 -0.057 1.00 0.00 O ATOM 425 CB THR A 30 -1.529 -6.284 1.328 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.111 -7.571 1.153 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.784 -5.423 0.069 1.00 0.00 C ATOM 0 H THR A 30 0.598 -4.495 1.368 1.00 0.00 H new ATOM 0 HA THR A 30 0.009 -7.218 2.445 1.00 0.00 H new ATOM 0 HB THR A 30 -1.974 -5.739 2.161 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.815 -7.705 1.821 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.857 -5.310 -0.083 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.331 -4.441 0.202 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.344 -5.911 -0.801 1.00 0.00 H new ATOM 435 N THR A 31 0.203 -8.208 -0.066 1.00 0.00 N ATOM 436 CA THR A 31 0.763 -8.893 -1.229 1.00 0.00 C ATOM 437 C THR A 31 -0.323 -9.408 -2.199 1.00 0.00 C ATOM 438 O THR A 31 -0.019 -10.018 -3.216 1.00 0.00 O ATOM 439 CB THR A 31 1.646 -10.049 -0.711 1.00 0.00 C ATOM 440 OG1 THR A 31 1.956 -9.850 0.656 1.00 0.00 O ATOM 441 CG2 THR A 31 2.940 -10.188 -1.519 1.00 0.00 C ATOM 0 H THR A 31 -0.607 -8.675 0.343 1.00 0.00 H new ATOM 0 HA THR A 31 1.356 -8.186 -1.809 1.00 0.00 H new ATOM 0 HB THR A 31 1.078 -10.972 -0.830 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.365 -10.403 1.209 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.531 -11.013 -1.121 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.698 -10.386 -2.563 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.514 -9.264 -1.449 1.00 0.00 H new ATOM 449 N GLU A 32 -1.603 -9.160 -1.854 1.00 0.00 N ATOM 450 CA GLU A 32 -2.685 -9.653 -2.696 1.00 0.00 C ATOM 451 C GLU A 32 -2.580 -9.051 -4.107 1.00 0.00 C ATOM 452 O GLU A 32 -2.527 -7.840 -4.275 1.00 0.00 O ATOM 453 CB GLU A 32 -4.003 -9.226 -2.049 1.00 0.00 C ATOM 454 CG GLU A 32 -4.277 -9.933 -0.709 1.00 0.00 C ATOM 455 CD GLU A 32 -5.195 -9.063 0.149 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.786 -7.963 0.509 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.316 -9.463 0.445 1.00 0.00 O ATOM 0 H GLU A 32 -1.895 -8.640 -1.027 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.630 -10.738 -2.786 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.989 -8.148 -1.888 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.822 -9.435 -2.737 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.740 -10.904 -0.886 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.339 -10.118 -0.185 1.00 0.00 H new ATOM 464 N GLY A 33 -2.545 -9.961 -5.094 1.00 0.00 N ATOM 465 CA GLY A 33 -2.463 -9.535 -6.487 1.00 0.00 C ATOM 466 C GLY A 33 -1.039 -9.615 -7.053 1.00 0.00 C ATOM 467 O GLY A 33 -0.860 -9.555 -8.262 1.00 0.00 O ATOM 0 H GLY A 33 -2.572 -10.971 -4.952 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.124 -10.156 -7.091 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.825 -8.510 -6.570 1.00 0.00 H new ATOM 471 N ARG A 34 -0.043 -9.764 -6.153 1.00 0.00 N ATOM 472 CA ARG A 34 1.337 -9.870 -6.667 1.00 0.00 C ATOM 473 C ARG A 34 1.906 -11.248 -6.315 1.00 0.00 C ATOM 474 O ARG A 34 2.034 -11.624 -5.158 1.00 0.00 O ATOM 475 CB ARG A 34 2.230 -8.801 -6.031 1.00 0.00 C ATOM 476 CG ARG A 34 1.808 -7.381 -6.448 1.00 0.00 C ATOM 477 CD ARG A 34 2.972 -6.366 -6.370 1.00 0.00 C ATOM 478 NE ARG A 34 3.824 -6.504 -7.566 1.00 0.00 N ATOM 479 CZ ARG A 34 3.873 -5.593 -8.569 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.135 -4.489 -8.525 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.673 -5.809 -9.604 1.00 0.00 N ATOM 0 H ARG A 34 -0.153 -9.811 -5.140 1.00 0.00 H new ATOM 0 HA ARG A 34 1.315 -9.729 -7.748 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.186 -8.889 -4.945 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.266 -8.973 -6.323 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.421 -7.406 -7.467 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.994 -7.045 -5.805 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.580 -5.351 -6.304 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.560 -6.539 -5.469 1.00 0.00 H new ATOM 0 HE ARG A 34 4.411 -7.334 -7.643 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.521 -4.318 -7.729 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.183 -3.813 -9.287 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.244 -6.654 -9.640 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.718 -5.130 -10.364 1.00 0.00 H new ATOM 495 N THR A 35 2.284 -11.945 -7.399 1.00 0.00 N ATOM 496 CA THR A 35 2.872 -13.275 -7.291 1.00 0.00 C ATOM 497 C THR A 35 4.358 -13.212 -7.697 1.00 0.00 C ATOM 498 O THR A 35 4.956 -14.207 -8.083 1.00 0.00 O ATOM 499 CB THR A 35 2.075 -14.228 -8.206 1.00 0.00 C ATOM 500 OG1 THR A 35 0.720 -13.803 -8.180 1.00 0.00 O ATOM 501 CG2 THR A 35 2.191 -15.693 -7.750 1.00 0.00 C ATOM 0 H THR A 35 2.190 -11.604 -8.356 1.00 0.00 H new ATOM 0 HA THR A 35 2.824 -13.644 -6.267 1.00 0.00 H new ATOM 0 HB THR A 35 2.479 -14.189 -9.218 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.183 -14.388 -8.754 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.615 -16.330 -8.422 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.237 -15.998 -7.769 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.803 -15.790 -6.736 1.00 0.00 H new ATOM 509 N ASP A 36 4.910 -11.984 -7.584 1.00 0.00 N ATOM 510 CA ASP A 36 6.298 -11.717 -7.957 1.00 0.00 C ATOM 511 C ASP A 36 7.201 -11.475 -6.727 1.00 0.00 C ATOM 512 O ASP A 36 8.397 -11.246 -6.864 1.00 0.00 O ATOM 513 CB ASP A 36 6.336 -10.522 -8.928 1.00 0.00 C ATOM 514 CG ASP A 36 5.745 -9.218 -8.366 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.481 -9.121 -7.169 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.547 -8.285 -9.138 1.00 0.00 O ATOM 0 H ASP A 36 4.407 -11.168 -7.236 1.00 0.00 H new ATOM 0 HA ASP A 36 6.699 -12.601 -8.453 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.371 -10.340 -9.219 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.793 -10.790 -9.834 1.00 0.00 H new ATOM 521 N GLY A 37 6.585 -11.576 -5.526 1.00 0.00 N ATOM 522 CA GLY A 37 7.349 -11.457 -4.287 1.00 0.00 C ATOM 523 C GLY A 37 7.260 -10.084 -3.616 1.00 0.00 C ATOM 524 O GLY A 37 7.647 -9.936 -2.463 1.00 0.00 O ATOM 0 H GLY A 37 5.585 -11.736 -5.401 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.999 -12.214 -3.585 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.396 -11.677 -4.498 1.00 0.00 H new ATOM 528 N TYR A 38 6.782 -9.079 -4.372 1.00 0.00 N ATOM 529 CA TYR A 38 6.809 -7.721 -3.825 1.00 0.00 C ATOM 530 C TYR A 38 5.515 -7.394 -3.066 1.00 0.00 C ATOM 531 O TYR A 38 4.405 -7.676 -3.501 1.00 0.00 O ATOM 532 CB TYR A 38 7.154 -6.733 -4.951 1.00 0.00 C ATOM 533 CG TYR A 38 8.305 -7.280 -5.760 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.479 -7.710 -5.155 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.197 -7.448 -7.128 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.465 -8.344 -5.877 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.180 -8.082 -7.853 1.00 0.00 C ATOM 538 CZ TYR A 38 10.319 -8.554 -7.233 1.00 0.00 C ATOM 539 OH TYR A 38 11.281 -9.236 -7.944 1.00 0.00 O ATOM 0 H TYR A 38 6.394 -9.174 -5.310 1.00 0.00 H new ATOM 0 HA TYR A 38 7.592 -7.633 -3.072 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.286 -6.577 -5.592 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.419 -5.763 -4.531 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.621 -7.544 -4.097 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.322 -7.074 -7.639 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.361 -8.680 -5.377 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.059 -8.212 -8.918 1.00 0.00 H new ATOM 0 HH TYR A 38 11.014 -9.292 -8.885 1.00 0.00 H new ATOM 549 N ARG A 39 5.753 -6.795 -1.885 1.00 0.00 N ATOM 550 CA ARG A 39 4.624 -6.400 -1.015 1.00 0.00 C ATOM 551 C ARG A 39 4.318 -4.940 -1.376 1.00 0.00 C ATOM 552 O ARG A 39 5.230 -4.132 -1.522 1.00 0.00 O ATOM 553 CB ARG A 39 5.076 -6.556 0.454 1.00 0.00 C ATOM 554 CG ARG A 39 5.526 -7.995 0.773 1.00 0.00 C ATOM 555 CD ARG A 39 5.841 -8.195 2.273 1.00 0.00 C ATOM 556 NE ARG A 39 4.661 -7.961 3.104 1.00 0.00 N ATOM 557 CZ ARG A 39 3.612 -8.802 3.135 1.00 0.00 C ATOM 558 NH1 ARG A 39 3.711 -9.974 2.520 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.481 -8.458 3.745 1.00 0.00 N ATOM 0 H ARG A 39 6.680 -6.579 -1.518 1.00 0.00 H new ATOM 0 HA ARG A 39 3.730 -7.009 -1.148 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.896 -5.867 0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.256 -6.278 1.116 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.744 -8.692 0.473 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.411 -8.235 0.184 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.208 -9.208 2.437 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.639 -7.515 2.572 1.00 0.00 H new ATOM 0 HE ARG A 39 4.632 -7.123 3.686 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.572 -10.224 2.034 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.926 -10.625 2.533 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.402 -7.547 4.197 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.693 -9.105 3.761 1.00 0.00 H new ATOM 573 N TRP A 40 3.015 -4.651 -1.568 1.00 0.00 N ATOM 574 CA TRP A 40 2.588 -3.325 -1.987 1.00 0.00 C ATOM 575 C TRP A 40 1.604 -2.732 -0.973 1.00 0.00 C ATOM 576 O TRP A 40 1.010 -3.434 -0.161 1.00 0.00 O ATOM 577 CB TRP A 40 1.996 -3.374 -3.409 1.00 0.00 C ATOM 578 CG TRP A 40 0.686 -4.143 -3.447 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.555 -5.528 -3.578 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.659 -3.613 -3.377 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.757 -5.853 -3.606 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.535 -4.716 -3.485 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.174 -2.352 -3.237 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.887 -4.533 -3.448 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.560 -2.155 -3.193 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.416 -3.253 -3.304 1.00 0.00 C ATOM 0 H TRP A 40 2.256 -5.319 -1.438 1.00 0.00 H new ATOM 0 HA TRP A 40 3.456 -2.666 -2.019 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.832 -2.359 -3.770 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.712 -3.841 -4.085 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.374 -6.229 -3.646 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.121 -6.801 -3.703 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.508 -1.505 -3.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.548 -5.383 -3.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.964 -1.161 -3.074 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.486 -3.110 -3.278 1.00 0.00 H new ATOM 597 N CYS A 41 1.469 -1.399 -1.080 1.00 0.00 N ATOM 598 CA CYS A 41 0.520 -0.656 -0.283 1.00 0.00 C ATOM 599 C CYS A 41 -0.200 0.290 -1.248 1.00 0.00 C ATOM 600 O CYS A 41 0.379 0.749 -2.230 1.00 0.00 O ATOM 601 CB CYS A 41 1.262 0.118 0.808 1.00 0.00 C ATOM 602 SG CYS A 41 2.478 1.278 0.109 1.00 0.00 S ATOM 0 H CYS A 41 2.017 -0.824 -1.720 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.197 -1.307 0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.543 0.668 1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.769 -0.584 1.470 1.00 0.00 H new ATOM 607 N GLY A 42 -1.480 0.558 -0.930 1.00 0.00 N ATOM 608 CA GLY A 42 -2.207 1.528 -1.729 1.00 0.00 C ATOM 609 C GLY A 42 -1.694 2.914 -1.335 1.00 0.00 C ATOM 610 O GLY A 42 -1.109 3.086 -0.270 1.00 0.00 O ATOM 0 H GLY A 42 -2.001 0.134 -0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.048 1.347 -2.792 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.279 1.449 -1.549 1.00 0.00 H new ATOM 614 N THR A 43 -1.939 3.877 -2.239 1.00 0.00 N ATOM 615 CA THR A 43 -1.472 5.238 -1.979 1.00 0.00 C ATOM 616 C THR A 43 -2.632 6.245 -1.965 1.00 0.00 C ATOM 617 O THR A 43 -2.440 7.437 -2.161 1.00 0.00 O ATOM 618 CB THR A 43 -0.323 5.587 -2.949 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.255 4.650 -4.009 1.00 0.00 O ATOM 620 CG2 THR A 43 1.035 5.540 -2.229 1.00 0.00 C ATOM 0 H THR A 43 -2.437 3.744 -3.119 1.00 0.00 H new ATOM 0 HA THR A 43 -1.056 5.300 -0.974 1.00 0.00 H new ATOM 0 HB THR A 43 -0.527 6.588 -3.329 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.121 4.610 -4.466 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.829 5.789 -2.933 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.037 6.259 -1.410 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.203 4.538 -1.833 1.00 0.00 H new ATOM 628 N THR A 44 -3.835 5.703 -1.692 1.00 0.00 N ATOM 629 CA THR A 44 -5.033 6.520 -1.570 1.00 0.00 C ATOM 630 C THR A 44 -5.944 5.810 -0.558 1.00 0.00 C ATOM 631 O THR A 44 -5.736 4.647 -0.229 1.00 0.00 O ATOM 632 CB THR A 44 -5.738 6.704 -2.929 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.173 5.435 -3.392 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.827 7.360 -3.978 1.00 0.00 C ATOM 0 H THR A 44 -3.991 4.704 -1.554 1.00 0.00 H new ATOM 0 HA THR A 44 -4.781 7.524 -1.230 1.00 0.00 H new ATOM 0 HB THR A 44 -6.586 7.373 -2.783 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.030 5.533 -3.857 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.371 7.467 -4.916 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.515 8.343 -3.625 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.948 6.736 -4.137 1.00 0.00 H new ATOM 642 N GLU A 45 -6.953 6.574 -0.088 1.00 0.00 N ATOM 643 CA GLU A 45 -7.934 6.048 0.856 1.00 0.00 C ATOM 644 C GLU A 45 -8.759 4.926 0.184 1.00 0.00 C ATOM 645 O GLU A 45 -9.035 3.886 0.770 1.00 0.00 O ATOM 646 CB GLU A 45 -8.768 7.241 1.365 1.00 0.00 C ATOM 647 CG GLU A 45 -9.824 6.875 2.419 1.00 0.00 C ATOM 648 CD GLU A 45 -11.142 6.320 1.852 1.00 0.00 C ATOM 649 OE1 GLU A 45 -11.485 6.608 0.709 1.00 0.00 O ATOM 650 OE2 GLU A 45 -11.834 5.585 2.553 1.00 0.00 O ATOM 0 H GLU A 45 -7.100 7.549 -0.351 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.470 5.577 1.723 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.094 7.986 1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.267 7.708 0.516 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.398 6.136 3.097 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.046 7.762 3.013 1.00 0.00 H new ATOM 657 N ASP A 46 -9.083 5.193 -1.099 1.00 0.00 N ATOM 658 CA ASP A 46 -9.808 4.220 -1.922 1.00 0.00 C ATOM 659 C ASP A 46 -8.845 3.728 -3.003 1.00 0.00 C ATOM 660 O ASP A 46 -8.546 4.425 -3.964 1.00 0.00 O ATOM 661 CB ASP A 46 -11.070 4.823 -2.577 1.00 0.00 C ATOM 662 CG ASP A 46 -11.977 3.684 -3.062 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.613 3.002 -4.016 1.00 0.00 O ATOM 664 OD2 ASP A 46 -13.026 3.476 -2.453 1.00 0.00 O ATOM 0 H ASP A 46 -8.855 6.065 -1.577 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.151 3.403 -1.287 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.603 5.449 -1.861 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.790 5.463 -3.414 1.00 0.00 H new ATOM 669 N TYR A 47 -8.347 2.502 -2.779 1.00 0.00 N ATOM 670 CA TYR A 47 -7.382 1.985 -3.747 1.00 0.00 C ATOM 671 C TYR A 47 -8.089 1.544 -5.025 1.00 0.00 C ATOM 672 O TYR A 47 -7.567 1.697 -6.120 1.00 0.00 O ATOM 673 CB TYR A 47 -6.606 0.791 -3.165 1.00 0.00 C ATOM 674 CG TYR A 47 -5.633 0.259 -4.180 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.462 0.944 -4.447 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.901 -0.907 -4.885 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.569 0.461 -5.383 1.00 0.00 C ATOM 678 CE2 TYR A 47 -5.001 -1.401 -5.815 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.824 -0.713 -6.067 1.00 0.00 C ATOM 680 OH TYR A 47 -2.906 -1.169 -6.990 1.00 0.00 O ATOM 0 H TYR A 47 -8.577 1.892 -1.995 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.682 2.789 -3.976 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.073 1.098 -2.266 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.301 0.005 -2.870 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.245 1.862 -3.921 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.825 -1.437 -4.706 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.659 1.008 -5.583 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.215 -2.319 -6.342 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.228 -2.006 -7.386 1.00 0.00 H new ATOM 690 N ASP A 48 -9.276 0.944 -4.841 1.00 0.00 N ATOM 691 CA ASP A 48 -9.918 0.379 -6.021 1.00 0.00 C ATOM 692 C ASP A 48 -10.227 1.385 -7.130 1.00 0.00 C ATOM 693 O ASP A 48 -10.154 1.038 -8.304 1.00 0.00 O ATOM 694 CB ASP A 48 -11.179 -0.443 -5.706 1.00 0.00 C ATOM 695 CG ASP A 48 -10.743 -1.801 -5.160 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.096 -2.534 -5.914 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.037 -2.106 -4.012 1.00 0.00 O ATOM 0 H ASP A 48 -9.774 0.844 -3.956 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.151 -0.295 -6.402 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.799 0.078 -4.977 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.783 -0.571 -6.604 1.00 0.00 H new ATOM 702 N ARG A 49 -10.588 2.597 -6.713 1.00 0.00 N ATOM 703 CA ARG A 49 -10.871 3.653 -7.670 1.00 0.00 C ATOM 704 C ARG A 49 -9.597 4.083 -8.450 1.00 0.00 C ATOM 705 O ARG A 49 -9.632 4.296 -9.655 1.00 0.00 O ATOM 706 CB ARG A 49 -11.510 4.799 -6.861 1.00 0.00 C ATOM 707 CG ARG A 49 -11.697 6.119 -7.623 1.00 0.00 C ATOM 708 CD ARG A 49 -10.563 7.126 -7.330 1.00 0.00 C ATOM 709 NE ARG A 49 -11.122 8.358 -6.781 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.399 9.257 -6.071 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.108 9.067 -5.820 1.00 0.00 N ATOM 712 NH2 ARG A 49 -11.001 10.354 -5.616 1.00 0.00 N ATOM 0 H ARG A 49 -10.689 2.865 -5.734 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.556 3.318 -8.449 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.483 4.467 -6.499 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.892 4.990 -5.984 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.734 5.917 -8.693 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.654 6.562 -7.349 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.853 6.693 -6.625 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.012 7.343 -8.245 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.111 8.552 -6.941 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.639 8.229 -6.164 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.586 9.759 -5.283 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -11.992 10.507 -5.804 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.471 11.041 -5.080 1.00 0.00 H new ATOM 726 N ASP A 50 -8.502 4.241 -7.686 1.00 0.00 N ATOM 727 CA ASP A 50 -7.249 4.785 -8.229 1.00 0.00 C ATOM 728 C ASP A 50 -6.294 3.789 -8.942 1.00 0.00 C ATOM 729 O ASP A 50 -5.667 4.116 -9.951 1.00 0.00 O ATOM 730 CB ASP A 50 -6.479 5.431 -7.059 1.00 0.00 C ATOM 731 CG ASP A 50 -7.226 6.670 -6.550 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.405 7.612 -7.316 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.641 6.714 -5.396 1.00 0.00 O ATOM 0 H ASP A 50 -8.461 4.000 -6.696 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.555 5.479 -9.012 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.362 4.710 -6.250 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.477 5.710 -7.384 1.00 0.00 H new ATOM 738 N LYS A 51 -6.110 2.608 -8.315 1.00 0.00 N ATOM 739 CA LYS A 51 -5.105 1.644 -8.757 1.00 0.00 C ATOM 740 C LYS A 51 -3.737 2.325 -8.974 1.00 0.00 C ATOM 741 O LYS A 51 -3.113 2.197 -10.021 1.00 0.00 O ATOM 742 CB LYS A 51 -5.519 0.826 -10.004 1.00 0.00 C ATOM 743 CG LYS A 51 -6.340 -0.461 -9.680 1.00 0.00 C ATOM 744 CD LYS A 51 -7.720 -0.277 -9.044 1.00 0.00 C ATOM 745 CE LYS A 51 -8.494 -1.613 -9.013 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.826 -1.540 -8.415 1.00 0.00 N ATOM 0 H LYS A 51 -6.649 2.308 -7.502 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.018 0.922 -7.945 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.108 1.463 -10.664 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.621 0.542 -10.553 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.469 -1.020 -10.607 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.742 -1.082 -9.013 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.609 0.108 -8.030 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.288 0.464 -9.606 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.590 -1.984 -10.033 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.904 -2.345 -8.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.470 -2.179 -8.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.774 -1.824 -7.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.183 -0.565 -8.480 1.00 0.00 H new ATOM 760 N LYS A 52 -3.304 3.047 -7.930 1.00 0.00 N ATOM 761 CA LYS A 52 -1.970 3.635 -7.901 1.00 0.00 C ATOM 762 C LYS A 52 -1.403 3.164 -6.559 1.00 0.00 C ATOM 763 O LYS A 52 -2.023 3.372 -5.517 1.00 0.00 O ATOM 764 CB LYS A 52 -1.977 5.166 -7.995 1.00 0.00 C ATOM 765 CG LYS A 52 -2.304 5.710 -9.398 1.00 0.00 C ATOM 766 CD LYS A 52 -1.251 5.388 -10.480 1.00 0.00 C ATOM 767 CE LYS A 52 -1.569 4.185 -11.384 1.00 0.00 C ATOM 768 NZ LYS A 52 -2.988 4.019 -11.713 1.00 0.00 N ATOM 0 H LYS A 52 -3.863 3.234 -7.098 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.376 3.324 -8.761 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.706 5.559 -7.286 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.000 5.542 -7.690 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.265 5.304 -9.714 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.420 6.792 -9.335 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.123 6.268 -11.110 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.295 5.207 -9.988 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.005 4.287 -12.311 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.216 3.277 -10.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.083 3.751 -12.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.398 3.274 -11.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.490 4.914 -11.545 1.00 0.00 H new ATOM 782 N TYR A 53 -0.262 2.460 -6.649 1.00 0.00 N ATOM 783 CA TYR A 53 0.333 1.827 -5.485 1.00 0.00 C ATOM 784 C TYR A 53 1.813 2.174 -5.431 1.00 0.00 C ATOM 785 O TYR A 53 2.401 2.749 -6.337 1.00 0.00 O ATOM 786 CB TYR A 53 0.174 0.287 -5.567 1.00 0.00 C ATOM 787 CG TYR A 53 0.979 -0.326 -6.684 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.468 -0.395 -7.973 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.251 -0.828 -6.440 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.207 -0.976 -8.996 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.996 -1.399 -7.458 1.00 0.00 C ATOM 792 CZ TYR A 53 2.468 -1.496 -8.734 1.00 0.00 C ATOM 793 OH TYR A 53 3.197 -2.139 -9.718 1.00 0.00 O ATOM 0 H TYR A 53 0.256 2.322 -7.517 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.171 2.188 -4.589 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.480 -0.156 -4.619 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.879 0.042 -5.708 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.513 0.006 -8.182 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.664 -0.772 -5.444 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.801 -1.023 -9.996 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.990 -1.769 -7.256 1.00 0.00 H new ATOM 0 HH TYR A 53 4.125 -2.243 -9.422 1.00 0.00 H new ATOM 803 N GLY A 54 2.349 1.713 -4.304 1.00 0.00 N ATOM 804 CA GLY A 54 3.760 1.843 -3.981 1.00 0.00 C ATOM 805 C GLY A 54 4.200 0.478 -3.430 1.00 0.00 C ATOM 806 O GLY A 54 3.346 -0.336 -3.089 1.00 0.00 O ATOM 0 H GLY A 54 1.807 1.234 -3.584 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.339 2.111 -4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.920 2.630 -3.244 1.00 0.00 H new ATOM 810 N PHE A 55 5.533 0.256 -3.320 1.00 0.00 N ATOM 811 CA PHE A 55 5.984 -0.977 -2.685 1.00 0.00 C ATOM 812 C PHE A 55 6.145 -0.586 -1.216 1.00 0.00 C ATOM 813 O PHE A 55 6.541 0.530 -0.901 1.00 0.00 O ATOM 814 CB PHE A 55 7.288 -1.578 -3.241 1.00 0.00 C ATOM 815 CG PHE A 55 7.114 -2.183 -4.611 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.065 -3.058 -4.890 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.014 -1.883 -5.624 1.00 0.00 C ATOM 818 CE1 PHE A 55 5.910 -3.595 -6.159 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.861 -2.418 -6.896 1.00 0.00 C ATOM 820 CZ PHE A 55 6.806 -3.275 -7.167 1.00 0.00 C ATOM 0 H PHE A 55 6.268 0.884 -3.647 1.00 0.00 H new ATOM 0 HA PHE A 55 5.263 -1.774 -2.869 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.051 -0.801 -3.286 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.652 -2.342 -2.555 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.366 -3.320 -4.110 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.845 -1.224 -5.420 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.088 -4.265 -6.363 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.565 -2.166 -7.675 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.683 -3.690 -8.156 1.00 0.00 H new