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 44 THR OG1 : rot -38:sc= 1.66 USER MOD Set 1.2: A 52 LYS NZ :NH3+ 162:sc= 2.16 (180deg=0.542) USER MOD Set 2.1: A 22 GLN : amide:sc= -0.3 K(o=-0.12,f=0.78) USER MOD Set 2.2: A 26 TYR OH : rot 180:sc= 0.182 USER MOD Single : A 9 ASN : amide:sc= 0.88 K(o=0.88,f=-12!) USER MOD Single : A 13 GLN : amide:sc= -1.19 K(o=-1.2,f=-8.8!) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= 0.0942 (180deg=-1.45!) USER MOD Single : A 24 THR OG1 : rot 72:sc= 0.728 USER MOD Single : A 25 SER OG : rot 180:sc= 0.105 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0792 USER MOD Single : A 30 THR OG1 : rot 143:sc= -0.438 USER MOD Single : A 31 THR OG1 : rot 63:sc= 0.929 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 52:sc= -0.523 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 154:sc= 2.1 (180deg=0.713) USER MOD Single : A 53 TYR OH : rot 130:sc= 0.938 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 6.781 1.606 -7.219 1.00 0.00 N ATOM 105 CA GLY A 8 5.403 2.093 -7.322 1.00 0.00 C ATOM 106 C GLY A 8 5.111 3.112 -8.435 1.00 0.00 C ATOM 107 O GLY A 8 5.995 3.588 -9.132 1.00 0.00 O ATOM 0 HA2 GLY A 8 4.749 1.234 -7.468 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.129 2.544 -6.368 1.00 0.00 H new ATOM 111 N ASN A 9 3.792 3.404 -8.562 1.00 0.00 N ATOM 112 CA ASN A 9 3.339 4.258 -9.674 1.00 0.00 C ATOM 113 C ASN A 9 2.894 5.663 -9.230 1.00 0.00 C ATOM 114 O ASN A 9 2.675 6.540 -10.055 1.00 0.00 O ATOM 115 CB ASN A 9 2.197 3.554 -10.455 1.00 0.00 C ATOM 116 CG ASN A 9 0.880 3.419 -9.659 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.791 3.821 -8.511 1.00 0.00 O ATOM 118 ND2 ASN A 9 -0.149 2.865 -10.324 1.00 0.00 N ATOM 0 H ASN A 9 3.057 3.075 -7.936 1.00 0.00 H new ATOM 0 HA ASN A 9 4.202 4.403 -10.324 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.000 4.111 -11.371 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.533 2.561 -10.752 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.056 2.765 -9.868 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.022 2.544 -11.284 1.00 0.00 H new ATOM 125 N ALA A 10 2.765 5.848 -7.907 1.00 0.00 N ATOM 126 CA ALA A 10 2.259 7.114 -7.380 1.00 0.00 C ATOM 127 C ALA A 10 3.343 8.210 -7.259 1.00 0.00 C ATOM 128 O ALA A 10 3.519 8.780 -6.196 1.00 0.00 O ATOM 129 CB ALA A 10 1.662 6.791 -6.009 1.00 0.00 C ATOM 0 H ALA A 10 3.000 5.151 -7.200 1.00 0.00 H new ATOM 0 HA ALA A 10 1.522 7.527 -8.069 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.265 7.702 -5.561 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.859 6.063 -6.124 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.437 6.377 -5.363 1.00 0.00 H new ATOM 135 N GLU A 11 4.059 8.433 -8.376 1.00 0.00 N ATOM 136 CA GLU A 11 5.177 9.371 -8.570 1.00 0.00 C ATOM 137 C GLU A 11 5.877 10.002 -7.310 1.00 0.00 C ATOM 138 O GLU A 11 7.052 9.727 -7.101 1.00 0.00 O ATOM 139 CB GLU A 11 4.897 10.316 -9.765 1.00 0.00 C ATOM 140 CG GLU A 11 3.513 10.994 -9.774 1.00 0.00 C ATOM 141 CD GLU A 11 3.328 11.957 -8.600 1.00 0.00 C ATOM 142 OE1 GLU A 11 3.941 13.021 -8.608 1.00 0.00 O ATOM 143 OE2 GLU A 11 2.589 11.621 -7.676 1.00 0.00 O ATOM 0 H GLU A 11 3.853 7.921 -9.234 1.00 0.00 H new ATOM 0 HA GLU A 11 6.019 8.735 -8.844 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.661 11.093 -9.776 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.008 9.747 -10.688 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.384 11.537 -10.710 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.737 10.230 -9.739 1.00 0.00 H new ATOM 150 N GLY A 12 5.188 10.844 -6.500 1.00 0.00 N ATOM 151 CA GLY A 12 5.859 11.493 -5.331 1.00 0.00 C ATOM 152 C GLY A 12 5.570 10.716 -4.016 1.00 0.00 C ATOM 153 O GLY A 12 5.713 11.262 -2.929 1.00 0.00 O ATOM 0 H GLY A 12 4.205 11.087 -6.621 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.935 11.535 -5.503 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.511 12.521 -5.233 1.00 0.00 H new ATOM 157 N GLN A 13 5.139 9.442 -4.157 1.00 0.00 N ATOM 158 CA GLN A 13 4.674 8.620 -3.038 1.00 0.00 C ATOM 159 C GLN A 13 5.545 8.628 -1.752 1.00 0.00 C ATOM 160 O GLN A 13 6.759 8.460 -1.766 1.00 0.00 O ATOM 161 CB GLN A 13 4.466 7.118 -3.417 1.00 0.00 C ATOM 162 CG GLN A 13 5.100 6.491 -4.698 1.00 0.00 C ATOM 163 CD GLN A 13 5.227 4.966 -4.599 1.00 0.00 C ATOM 164 OE1 GLN A 13 4.459 4.290 -3.934 1.00 0.00 O ATOM 165 NE2 GLN A 13 6.293 4.476 -5.253 1.00 0.00 N ATOM 0 H GLN A 13 5.107 8.962 -5.056 1.00 0.00 H new ATOM 0 HA GLN A 13 3.732 9.119 -2.812 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.820 6.529 -2.571 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.390 6.958 -3.489 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.490 6.747 -5.565 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.086 6.925 -4.862 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.893 5.101 -5.791 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.502 3.479 -5.212 1.00 0.00 H new ATOM 174 N PRO A 14 4.784 8.696 -0.632 1.00 0.00 N ATOM 175 CA PRO A 14 5.079 8.013 0.616 1.00 0.00 C ATOM 176 C PRO A 14 4.053 6.867 0.844 1.00 0.00 C ATOM 177 O PRO A 14 2.857 7.078 0.674 1.00 0.00 O ATOM 178 CB PRO A 14 4.765 9.118 1.621 1.00 0.00 C ATOM 179 CG PRO A 14 3.595 9.913 0.991 1.00 0.00 C ATOM 180 CD PRO A 14 3.631 9.574 -0.511 1.00 0.00 C ATOM 0 HA PRO A 14 6.080 7.585 0.666 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.484 8.703 2.589 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.632 9.757 1.788 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.642 9.627 1.435 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.715 10.984 1.155 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.714 9.080 -0.833 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.742 10.470 -1.122 1.00 0.00 H new ATOM 188 N CYS A 15 4.512 5.662 1.251 1.00 0.00 N ATOM 189 CA CYS A 15 3.491 4.632 1.528 1.00 0.00 C ATOM 190 C CYS A 15 2.535 5.134 2.638 1.00 0.00 C ATOM 191 O CYS A 15 2.916 5.815 3.593 1.00 0.00 O ATOM 192 CB CYS A 15 4.010 3.250 1.950 1.00 0.00 C ATOM 193 SG CYS A 15 4.528 2.172 0.590 1.00 0.00 S ATOM 0 H CYS A 15 5.487 5.394 1.385 1.00 0.00 H new ATOM 0 HA CYS A 15 2.998 4.487 0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.855 3.388 2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.228 2.744 2.516 1.00 0.00 H new ATOM 198 N LYS A 16 1.263 4.783 2.397 1.00 0.00 N ATOM 199 CA LYS A 16 0.128 5.205 3.187 1.00 0.00 C ATOM 200 C LYS A 16 -0.534 3.940 3.744 1.00 0.00 C ATOM 201 O LYS A 16 -0.855 2.998 3.034 1.00 0.00 O ATOM 202 CB LYS A 16 -0.724 6.049 2.205 1.00 0.00 C ATOM 203 CG LYS A 16 -2.204 6.396 2.476 1.00 0.00 C ATOM 204 CD LYS A 16 -3.045 5.136 2.679 1.00 0.00 C ATOM 205 CE LYS A 16 -4.508 5.370 2.346 1.00 0.00 C ATOM 206 NZ LYS A 16 -5.260 5.880 3.485 1.00 0.00 N ATOM 0 H LYS A 16 1.002 4.178 1.619 1.00 0.00 H new ATOM 0 HA LYS A 16 0.339 5.819 4.062 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.201 6.996 2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.696 5.533 1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.275 7.029 3.361 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.603 6.971 1.640 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.654 4.334 2.053 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.957 4.804 3.713 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.582 6.077 1.519 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.955 4.435 2.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.277 5.739 3.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.975 5.371 4.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.066 6.895 3.603 1.00 0.00 H new ATOM 220 N PHE A 17 -0.716 4.003 5.073 1.00 0.00 N ATOM 221 CA PHE A 17 -1.419 2.985 5.828 1.00 0.00 C ATOM 222 C PHE A 17 -2.376 3.813 6.697 1.00 0.00 C ATOM 223 O PHE A 17 -1.974 4.876 7.156 1.00 0.00 O ATOM 224 CB PHE A 17 -0.433 2.202 6.725 1.00 0.00 C ATOM 225 CG PHE A 17 0.724 1.605 5.962 1.00 0.00 C ATOM 226 CD1 PHE A 17 0.522 0.658 4.966 1.00 0.00 C ATOM 227 CD2 PHE A 17 2.028 1.991 6.249 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.595 0.115 4.272 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.101 1.446 5.563 1.00 0.00 C ATOM 230 CZ PHE A 17 2.892 0.506 4.571 1.00 0.00 C ATOM 0 H PHE A 17 -0.372 4.773 5.647 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.920 2.248 5.201 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.046 2.869 7.495 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.972 1.404 7.236 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.482 0.340 4.728 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.207 2.727 7.019 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.419 -0.615 3.496 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.107 1.757 5.804 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.728 0.081 4.035 1.00 0.00 H new ATOM 240 N PRO A 18 -3.628 3.340 6.917 1.00 0.00 N ATOM 241 CA PRO A 18 -4.239 2.181 6.275 1.00 0.00 C ATOM 242 C PRO A 18 -4.821 2.538 4.895 1.00 0.00 C ATOM 243 O PRO A 18 -5.318 3.642 4.685 1.00 0.00 O ATOM 244 CB PRO A 18 -5.385 1.814 7.222 1.00 0.00 C ATOM 245 CG PRO A 18 -5.795 3.142 7.864 1.00 0.00 C ATOM 246 CD PRO A 18 -4.505 3.970 7.903 1.00 0.00 C ATOM 0 HA PRO A 18 -3.518 1.380 6.110 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.216 1.361 6.682 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.063 1.093 7.973 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.569 3.642 7.281 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.198 2.990 8.865 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.697 5.013 7.653 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.057 3.958 8.896 1.00 0.00 H new ATOM 254 N PHE A 19 -4.733 1.554 3.984 1.00 0.00 N ATOM 255 CA PHE A 19 -5.328 1.674 2.651 1.00 0.00 C ATOM 256 C PHE A 19 -6.441 0.626 2.545 1.00 0.00 C ATOM 257 O PHE A 19 -6.412 -0.402 3.212 1.00 0.00 O ATOM 258 CB PHE A 19 -4.321 1.544 1.491 1.00 0.00 C ATOM 259 CG PHE A 19 -3.498 0.255 1.519 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.509 -0.030 2.481 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.724 -0.687 0.507 1.00 0.00 C ATOM 262 CE1 PHE A 19 -1.739 -1.179 2.386 1.00 0.00 C ATOM 263 CE2 PHE A 19 -2.941 -1.858 0.422 1.00 0.00 C ATOM 264 CZ PHE A 19 -1.941 -2.079 1.354 1.00 0.00 C ATOM 0 H PHE A 19 -4.255 0.669 4.151 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.724 2.684 2.546 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.863 1.596 0.547 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.642 2.396 1.516 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.349 0.654 3.301 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.507 -0.515 -0.217 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.975 -1.374 3.124 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.120 -2.576 -0.364 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.317 -2.957 1.275 1.00 0.00 H new ATOM 274 N ARG A 20 -7.441 0.977 1.705 1.00 0.00 N ATOM 275 CA ARG A 20 -8.625 0.143 1.548 1.00 0.00 C ATOM 276 C ARG A 20 -8.623 -0.470 0.132 1.00 0.00 C ATOM 277 O ARG A 20 -8.584 0.253 -0.857 1.00 0.00 O ATOM 278 CB ARG A 20 -9.839 1.067 1.763 1.00 0.00 C ATOM 279 CG ARG A 20 -11.072 0.389 2.378 1.00 0.00 C ATOM 280 CD ARG A 20 -11.754 -0.700 1.494 1.00 0.00 C ATOM 281 NE ARG A 20 -11.757 -0.427 0.031 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.302 0.679 -0.511 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.805 1.656 0.229 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.314 0.796 -1.824 1.00 0.00 N ATOM 0 H ARG A 20 -7.441 1.824 1.137 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.653 -0.681 2.261 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.538 1.893 2.408 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.122 1.499 0.803 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.780 -0.067 3.324 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.809 1.158 2.609 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.251 -1.651 1.668 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.785 -0.819 1.826 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.326 -1.110 -0.591 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.788 1.586 1.246 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.209 2.478 -0.219 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.916 0.058 -2.405 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.721 1.624 -2.259 1.00 0.00 H new ATOM 298 N PHE A 21 -8.661 -1.816 0.098 1.00 0.00 N ATOM 299 CA PHE A 21 -8.639 -2.592 -1.145 1.00 0.00 C ATOM 300 C PHE A 21 -9.562 -3.803 -0.930 1.00 0.00 C ATOM 301 O PHE A 21 -9.663 -4.326 0.167 1.00 0.00 O ATOM 302 CB PHE A 21 -7.181 -3.008 -1.399 1.00 0.00 C ATOM 303 CG PHE A 21 -7.020 -4.122 -2.398 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.498 -3.991 -3.690 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.366 -5.292 -2.043 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.258 -4.970 -4.646 1.00 0.00 C ATOM 307 CE2 PHE A 21 -6.127 -6.283 -2.985 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.558 -6.117 -4.295 1.00 0.00 C ATOM 0 H PHE A 21 -8.708 -2.393 0.938 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.991 -2.034 -2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.623 -2.139 -1.748 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.733 -3.316 -0.454 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.067 -3.113 -3.960 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.039 -5.434 -1.023 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.614 -4.840 -5.657 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.605 -7.184 -2.699 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.350 -6.875 -5.036 1.00 0.00 H new ATOM 318 N GLN A 22 -10.265 -4.215 -1.992 1.00 0.00 N ATOM 319 CA GLN A 22 -11.225 -5.314 -1.907 1.00 0.00 C ATOM 320 C GLN A 22 -12.233 -5.073 -0.743 1.00 0.00 C ATOM 321 O GLN A 22 -12.634 -6.006 -0.056 1.00 0.00 O ATOM 322 CB GLN A 22 -10.560 -6.712 -1.715 1.00 0.00 C ATOM 323 CG GLN A 22 -9.629 -7.195 -2.855 1.00 0.00 C ATOM 324 CD GLN A 22 -8.697 -8.354 -2.443 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.555 -9.324 -3.173 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.067 -8.248 -1.267 1.00 0.00 N ATOM 0 H GLN A 22 -10.184 -3.801 -2.921 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.741 -5.326 -2.867 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.985 -6.692 -0.789 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.350 -7.451 -1.583 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.239 -7.513 -3.700 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.023 -6.356 -3.197 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.210 -7.423 -0.684 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.444 -8.992 -0.953 1.00 0.00 H new ATOM 335 N GLY A 23 -12.591 -3.784 -0.511 1.00 0.00 N ATOM 336 CA GLY A 23 -13.534 -3.495 0.579 1.00 0.00 C ATOM 337 C GLY A 23 -12.996 -3.843 1.992 1.00 0.00 C ATOM 338 O GLY A 23 -13.740 -3.863 2.962 1.00 0.00 O ATOM 0 H GLY A 23 -12.259 -2.975 -1.036 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.792 -2.436 0.551 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.455 -4.052 0.405 1.00 0.00 H new ATOM 342 N THR A 24 -11.680 -4.127 2.043 1.00 0.00 N ATOM 343 CA THR A 24 -10.960 -4.543 3.234 1.00 0.00 C ATOM 344 C THR A 24 -9.849 -3.515 3.533 1.00 0.00 C ATOM 345 O THR A 24 -9.295 -2.905 2.627 1.00 0.00 O ATOM 346 CB THR A 24 -10.367 -5.924 2.891 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.375 -6.778 2.371 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.753 -6.623 4.109 1.00 0.00 C ATOM 0 H THR A 24 -11.080 -4.067 1.220 1.00 0.00 H new ATOM 0 HA THR A 24 -11.595 -4.602 4.118 1.00 0.00 H new ATOM 0 HB THR A 24 -9.583 -5.741 2.156 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.614 -6.488 1.466 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.351 -7.591 3.809 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.951 -6.007 4.516 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.520 -6.769 4.870 1.00 0.00 H new ATOM 356 N SER A 25 -9.558 -3.348 4.836 1.00 0.00 N ATOM 357 CA SER A 25 -8.524 -2.427 5.293 1.00 0.00 C ATOM 358 C SER A 25 -7.190 -3.184 5.454 1.00 0.00 C ATOM 359 O SER A 25 -7.153 -4.327 5.894 1.00 0.00 O ATOM 360 CB SER A 25 -8.992 -1.857 6.641 1.00 0.00 C ATOM 361 OG SER A 25 -9.825 -2.819 7.286 1.00 0.00 O ATOM 0 H SER A 25 -10.033 -3.847 5.588 1.00 0.00 H new ATOM 0 HA SER A 25 -8.365 -1.621 4.576 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.133 -1.621 7.269 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.540 -0.927 6.487 1.00 0.00 H new ATOM 0 HG SER A 25 -10.127 -2.464 8.148 1.00 0.00 H new ATOM 367 N TYR A 26 -6.113 -2.473 5.067 1.00 0.00 N ATOM 368 CA TYR A 26 -4.750 -2.984 5.161 1.00 0.00 C ATOM 369 C TYR A 26 -3.898 -1.924 5.865 1.00 0.00 C ATOM 370 O TYR A 26 -3.868 -0.770 5.450 1.00 0.00 O ATOM 371 CB TYR A 26 -4.178 -3.243 3.764 1.00 0.00 C ATOM 372 CG TYR A 26 -4.989 -4.251 3.005 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.116 -3.856 2.300 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.633 -5.595 2.999 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.879 -4.797 1.641 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.401 -6.530 2.321 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.549 -6.134 1.663 1.00 0.00 C ATOM 378 OH TYR A 26 -7.373 -7.046 1.038 1.00 0.00 O ATOM 0 H TYR A 26 -6.173 -1.530 4.682 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.745 -3.922 5.716 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.147 -2.308 3.205 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.151 -3.596 3.852 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.396 -2.813 2.267 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.748 -5.915 3.529 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.755 -4.478 1.095 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.101 -7.568 2.308 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.002 -7.947 1.142 1.00 0.00 H new ATOM 388 N ASP A 27 -3.209 -2.388 6.924 1.00 0.00 N ATOM 389 CA ASP A 27 -2.388 -1.520 7.768 1.00 0.00 C ATOM 390 C ASP A 27 -0.897 -1.886 7.652 1.00 0.00 C ATOM 391 O ASP A 27 -0.088 -1.573 8.516 1.00 0.00 O ATOM 392 CB ASP A 27 -2.875 -1.658 9.224 1.00 0.00 C ATOM 393 CG ASP A 27 -4.294 -1.089 9.413 1.00 0.00 C ATOM 394 OD1 ASP A 27 -5.242 -1.648 8.860 1.00 0.00 O ATOM 395 OD2 ASP A 27 -4.436 -0.088 10.113 1.00 0.00 O ATOM 0 H ASP A 27 -3.209 -3.367 7.211 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.490 -0.486 7.440 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.864 -2.709 9.512 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.184 -1.139 9.888 1.00 0.00 H new ATOM 400 N SER A 28 -0.577 -2.565 6.539 1.00 0.00 N ATOM 401 CA SER A 28 0.789 -2.994 6.288 1.00 0.00 C ATOM 402 C SER A 28 0.844 -3.404 4.811 1.00 0.00 C ATOM 403 O SER A 28 -0.188 -3.492 4.154 1.00 0.00 O ATOM 404 CB SER A 28 1.128 -4.167 7.240 1.00 0.00 C ATOM 405 OG SER A 28 0.157 -5.192 7.059 1.00 0.00 O ATOM 0 H SER A 28 -1.244 -2.822 5.812 1.00 0.00 H new ATOM 0 HA SER A 28 1.524 -2.211 6.476 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.126 -4.550 7.029 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.130 -3.826 8.275 1.00 0.00 H new ATOM 0 HG SER A 28 0.360 -5.943 7.655 1.00 0.00 H new ATOM 411 N CYS A 29 2.078 -3.638 4.316 1.00 0.00 N ATOM 412 CA CYS A 29 2.217 -4.046 2.918 1.00 0.00 C ATOM 413 C CYS A 29 1.452 -5.384 2.670 1.00 0.00 C ATOM 414 O CYS A 29 1.595 -6.321 3.455 1.00 0.00 O ATOM 415 CB CYS A 29 3.690 -4.268 2.610 1.00 0.00 C ATOM 416 SG CYS A 29 4.771 -2.956 3.207 1.00 0.00 S ATOM 0 H CYS A 29 2.949 -3.555 4.840 1.00 0.00 H new ATOM 0 HA CYS A 29 1.804 -3.266 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.004 -5.213 3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.814 -4.364 1.531 1.00 0.00 H new ATOM 0 HG CYS A 29 6.003 -3.235 2.900 1.00 0.00 H new ATOM 421 N THR A 30 0.658 -5.453 1.580 1.00 0.00 N ATOM 422 CA THR A 30 -0.143 -6.645 1.290 1.00 0.00 C ATOM 423 C THR A 30 0.424 -7.389 0.064 1.00 0.00 C ATOM 424 O THR A 30 0.966 -6.784 -0.850 1.00 0.00 O ATOM 425 CB THR A 30 -1.603 -6.204 1.046 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.456 -7.303 0.805 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.777 -5.354 -0.221 1.00 0.00 C ATOM 0 H THR A 30 0.560 -4.702 0.897 1.00 0.00 H new ATOM 0 HA THR A 30 -0.109 -7.334 2.134 1.00 0.00 H new ATOM 0 HB THR A 30 -1.850 -5.652 1.953 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.327 -7.139 1.223 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.826 -5.078 -0.333 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.171 -4.452 -0.140 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.458 -5.928 -1.091 1.00 0.00 H new ATOM 435 N THR A 31 0.255 -8.727 0.095 1.00 0.00 N ATOM 436 CA THR A 31 0.635 -9.574 -1.039 1.00 0.00 C ATOM 437 C THR A 31 -0.545 -9.673 -2.017 1.00 0.00 C ATOM 438 O THR A 31 -0.391 -9.921 -3.203 1.00 0.00 O ATOM 439 CB THR A 31 0.990 -11.006 -0.558 1.00 0.00 C ATOM 440 OG1 THR A 31 0.720 -11.169 0.833 1.00 0.00 O ATOM 441 CG2 THR A 31 2.455 -11.362 -0.833 1.00 0.00 C ATOM 0 H THR A 31 -0.139 -9.234 0.888 1.00 0.00 H new ATOM 0 HA THR A 31 1.503 -9.129 -1.525 1.00 0.00 H new ATOM 0 HB THR A 31 0.357 -11.684 -1.130 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.240 -11.054 0.996 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.656 -12.373 -0.479 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.648 -11.307 -1.904 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.104 -10.659 -0.311 1.00 0.00 H new ATOM 449 N GLU A 32 -1.734 -9.514 -1.423 1.00 0.00 N ATOM 450 CA GLU A 32 -2.994 -9.684 -2.102 1.00 0.00 C ATOM 451 C GLU A 32 -3.069 -8.736 -3.316 1.00 0.00 C ATOM 452 O GLU A 32 -3.200 -7.527 -3.186 1.00 0.00 O ATOM 453 CB GLU A 32 -4.108 -9.468 -1.056 1.00 0.00 C ATOM 454 CG GLU A 32 -4.040 -10.449 0.150 1.00 0.00 C ATOM 455 CD GLU A 32 -3.057 -10.051 1.281 1.00 0.00 C ATOM 456 OE1 GLU A 32 -1.875 -10.389 1.216 1.00 0.00 O ATOM 457 OE2 GLU A 32 -3.467 -9.379 2.224 1.00 0.00 O ATOM 0 H GLU A 32 -1.833 -9.259 -0.440 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.113 -10.685 -2.517 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.050 -8.445 -0.683 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.077 -9.575 -1.544 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.039 -10.542 0.577 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.759 -11.435 -0.221 1.00 0.00 H new ATOM 464 N GLY A 33 -2.949 -9.369 -4.502 1.00 0.00 N ATOM 465 CA GLY A 33 -2.982 -8.638 -5.766 1.00 0.00 C ATOM 466 C GLY A 33 -1.752 -8.920 -6.643 1.00 0.00 C ATOM 467 O GLY A 33 -1.787 -8.700 -7.846 1.00 0.00 O ATOM 0 H GLY A 33 -2.830 -10.377 -4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.884 -8.908 -6.314 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.041 -7.569 -5.562 1.00 0.00 H new ATOM 471 N ARG A 34 -0.671 -9.403 -5.997 1.00 0.00 N ATOM 472 CA ARG A 34 0.561 -9.690 -6.758 1.00 0.00 C ATOM 473 C ARG A 34 0.975 -11.148 -6.523 1.00 0.00 C ATOM 474 O ARG A 34 0.845 -11.684 -5.430 1.00 0.00 O ATOM 475 CB ARG A 34 1.686 -8.778 -6.254 1.00 0.00 C ATOM 476 CG ARG A 34 1.384 -7.291 -6.501 1.00 0.00 C ATOM 477 CD ARG A 34 2.644 -6.419 -6.335 1.00 0.00 C ATOM 478 NE ARG A 34 3.503 -6.568 -7.524 1.00 0.00 N ATOM 479 CZ ARG A 34 3.504 -5.695 -8.561 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.693 -4.641 -8.568 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.327 -5.906 -9.580 1.00 0.00 N ATOM 0 H ARG A 34 -0.623 -9.595 -4.996 1.00 0.00 H new ATOM 0 HA ARG A 34 0.381 -9.518 -7.819 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.835 -8.944 -5.187 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.618 -9.045 -6.752 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.983 -7.163 -7.506 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.615 -6.955 -5.806 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.362 -5.374 -6.205 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.190 -6.716 -5.439 1.00 0.00 H new ATOM 0 HE ARG A 34 4.130 -7.371 -7.569 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.058 -4.481 -7.786 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.706 -3.993 -9.356 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.947 -6.716 -9.576 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.340 -5.258 -10.368 1.00 0.00 H new ATOM 495 N THR A 35 1.512 -11.734 -7.610 1.00 0.00 N ATOM 496 CA THR A 35 1.984 -13.115 -7.582 1.00 0.00 C ATOM 497 C THR A 35 3.479 -13.170 -7.952 1.00 0.00 C ATOM 498 O THR A 35 3.979 -14.183 -8.421 1.00 0.00 O ATOM 499 CB THR A 35 1.128 -13.947 -8.559 1.00 0.00 C ATOM 500 OG1 THR A 35 -0.187 -13.414 -8.538 1.00 0.00 O ATOM 501 CG2 THR A 35 1.113 -15.436 -8.173 1.00 0.00 C ATOM 0 H THR A 35 1.626 -11.268 -8.510 1.00 0.00 H new ATOM 0 HA THR A 35 1.881 -13.531 -6.580 1.00 0.00 H new ATOM 0 HB THR A 35 1.553 -13.888 -9.561 1.00 0.00 H new ATOM 0 HG1 THR A 35 -0.756 -13.923 -9.153 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.500 -15.990 -8.884 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.131 -15.826 -8.190 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.698 -15.548 -7.171 1.00 0.00 H new ATOM 509 N ASP A 36 4.158 -12.025 -7.723 1.00 0.00 N ATOM 510 CA ASP A 36 5.575 -11.889 -8.065 1.00 0.00 C ATOM 511 C ASP A 36 6.481 -11.855 -6.817 1.00 0.00 C ATOM 512 O ASP A 36 7.694 -11.719 -6.923 1.00 0.00 O ATOM 513 CB ASP A 36 5.767 -10.630 -8.933 1.00 0.00 C ATOM 514 CG ASP A 36 5.342 -9.311 -8.266 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.987 -9.295 -7.089 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.366 -8.284 -8.940 1.00 0.00 O ATOM 0 H ASP A 36 3.744 -11.192 -7.305 1.00 0.00 H new ATOM 0 HA ASP A 36 5.877 -12.770 -8.631 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.818 -10.556 -9.213 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.200 -10.753 -9.856 1.00 0.00 H new ATOM 521 N GLY A 37 5.843 -12.024 -5.637 1.00 0.00 N ATOM 522 CA GLY A 37 6.599 -12.089 -4.390 1.00 0.00 C ATOM 523 C GLY A 37 6.660 -10.764 -3.629 1.00 0.00 C ATOM 524 O GLY A 37 7.067 -10.735 -2.474 1.00 0.00 O ATOM 0 H GLY A 37 4.832 -12.115 -5.533 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.152 -12.846 -3.745 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.615 -12.417 -4.610 1.00 0.00 H new ATOM 528 N TYR A 38 6.280 -9.668 -4.312 1.00 0.00 N ATOM 529 CA TYR A 38 6.433 -8.357 -3.684 1.00 0.00 C ATOM 530 C TYR A 38 5.132 -7.903 -3.011 1.00 0.00 C ATOM 531 O TYR A 38 4.032 -8.081 -3.518 1.00 0.00 O ATOM 532 CB TYR A 38 6.974 -7.367 -4.728 1.00 0.00 C ATOM 533 CG TYR A 38 8.140 -7.991 -5.453 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.233 -8.499 -4.766 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.128 -8.139 -6.828 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.238 -9.174 -5.421 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.129 -8.816 -7.486 1.00 0.00 C ATOM 538 CZ TYR A 38 10.194 -9.352 -6.789 1.00 0.00 C ATOM 539 OH TYR A 38 11.186 -10.060 -7.432 1.00 0.00 O ATOM 0 H TYR A 38 5.884 -9.665 -5.252 1.00 0.00 H new ATOM 0 HA TYR A 38 7.160 -8.409 -2.874 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.189 -7.104 -5.437 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.286 -6.443 -4.242 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.297 -8.362 -3.697 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.315 -7.714 -7.398 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.071 -9.569 -4.858 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.081 -8.929 -8.559 1.00 0.00 H new ATOM 0 HH TYR A 38 10.997 -10.089 -8.393 1.00 0.00 H new ATOM 549 N ARG A 39 5.350 -7.315 -1.818 1.00 0.00 N ATOM 550 CA ARG A 39 4.205 -6.797 -1.038 1.00 0.00 C ATOM 551 C ARG A 39 4.086 -5.310 -1.407 1.00 0.00 C ATOM 552 O ARG A 39 5.099 -4.623 -1.494 1.00 0.00 O ATOM 553 CB ARG A 39 4.505 -6.989 0.463 1.00 0.00 C ATOM 554 CG ARG A 39 4.813 -8.436 0.857 1.00 0.00 C ATOM 555 CD ARG A 39 4.878 -8.618 2.391 1.00 0.00 C ATOM 556 NE ARG A 39 3.566 -8.393 2.999 1.00 0.00 N ATOM 557 CZ ARG A 39 2.544 -9.266 2.870 1.00 0.00 C ATOM 558 NH1 ARG A 39 2.726 -10.424 2.252 1.00 0.00 N ATOM 559 NH2 ARG A 39 1.351 -8.938 3.347 1.00 0.00 N ATOM 0 H ARG A 39 6.266 -7.189 -1.386 1.00 0.00 H new ATOM 0 HA ARG A 39 3.270 -7.314 -1.254 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.353 -6.361 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.650 -6.640 1.041 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.048 -9.094 0.446 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.763 -8.737 0.416 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.225 -9.624 2.628 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.603 -7.923 2.813 1.00 0.00 H new ATOM 0 HE ARG A 39 3.418 -7.542 3.542 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.642 -10.660 1.871 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.950 -11.079 2.158 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.215 -8.036 3.804 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.570 -9.587 3.257 1.00 0.00 H new ATOM 573 N TRP A 40 2.833 -4.860 -1.649 1.00 0.00 N ATOM 574 CA TRP A 40 2.585 -3.486 -2.068 1.00 0.00 C ATOM 575 C TRP A 40 1.759 -2.728 -1.005 1.00 0.00 C ATOM 576 O TRP A 40 1.082 -3.329 -0.181 1.00 0.00 O ATOM 577 CB TRP A 40 1.875 -3.468 -3.443 1.00 0.00 C ATOM 578 CG TRP A 40 0.495 -4.113 -3.417 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.218 -5.481 -3.544 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.790 -3.454 -3.302 1.00 0.00 C ATOM 581 NE1 TRP A 40 -1.121 -5.673 -3.523 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.774 -4.465 -3.379 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.179 -2.152 -3.135 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -3.099 -4.151 -3.296 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.538 -1.821 -3.046 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.499 -2.830 -3.129 1.00 0.00 C ATOM 0 H TRP A 40 1.994 -5.432 -1.559 1.00 0.00 H new ATOM 0 HA TRP A 40 3.542 -2.974 -2.169 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.780 -2.436 -3.782 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.497 -3.987 -4.172 1.00 0.00 H new ATOM 0 HD1 TRP A 40 0.959 -6.261 -3.643 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.582 -6.580 -3.602 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.433 -1.374 -3.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.841 -4.933 -3.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.840 -0.792 -2.914 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.549 -2.586 -3.064 1.00 0.00 H new ATOM 597 N CYS A 41 1.832 -1.382 -1.087 1.00 0.00 N ATOM 598 CA CYS A 41 1.045 -0.483 -0.250 1.00 0.00 C ATOM 599 C CYS A 41 0.175 0.370 -1.192 1.00 0.00 C ATOM 600 O CYS A 41 0.602 0.726 -2.286 1.00 0.00 O ATOM 601 CB CYS A 41 1.953 0.435 0.588 1.00 0.00 C ATOM 602 SG CYS A 41 2.806 1.705 -0.401 1.00 0.00 S ATOM 0 H CYS A 41 2.445 -0.897 -1.742 1.00 0.00 H new ATOM 0 HA CYS A 41 0.434 -1.061 0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.354 0.924 1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.696 -0.173 1.104 1.00 0.00 H new ATOM 607 N GLY A 42 -1.050 0.676 -0.723 1.00 0.00 N ATOM 608 CA GLY A 42 -1.939 1.556 -1.476 1.00 0.00 C ATOM 609 C GLY A 42 -1.563 2.985 -1.087 1.00 0.00 C ATOM 610 O GLY A 42 -1.316 3.242 0.083 1.00 0.00 O ATOM 0 H GLY A 42 -1.433 0.331 0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.821 1.402 -2.549 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.982 1.350 -1.237 1.00 0.00 H new ATOM 614 N THR A 43 -1.499 3.896 -2.079 1.00 0.00 N ATOM 615 CA THR A 43 -1.062 5.257 -1.746 1.00 0.00 C ATOM 616 C THR A 43 -2.150 6.282 -2.069 1.00 0.00 C ATOM 617 O THR A 43 -1.893 7.365 -2.588 1.00 0.00 O ATOM 618 CB THR A 43 0.319 5.584 -2.346 1.00 0.00 C ATOM 619 OG1 THR A 43 0.184 6.011 -3.685 1.00 0.00 O ATOM 620 CG2 THR A 43 1.275 4.385 -2.270 1.00 0.00 C ATOM 0 H THR A 43 -1.730 3.727 -3.058 1.00 0.00 H new ATOM 0 HA THR A 43 -0.915 5.315 -0.668 1.00 0.00 H new ATOM 0 HB THR A 43 0.750 6.390 -1.752 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.472 6.738 -3.732 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.237 4.659 -2.704 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.415 4.097 -1.228 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.852 3.547 -2.824 1.00 0.00 H new ATOM 628 N THR A 44 -3.367 5.867 -1.686 1.00 0.00 N ATOM 629 CA THR A 44 -4.564 6.689 -1.741 1.00 0.00 C ATOM 630 C THR A 44 -5.631 5.902 -0.951 1.00 0.00 C ATOM 631 O THR A 44 -5.699 4.682 -1.034 1.00 0.00 O ATOM 632 CB THR A 44 -5.026 7.089 -3.173 1.00 0.00 C ATOM 633 OG1 THR A 44 -3.996 7.268 -4.139 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.820 8.403 -3.104 1.00 0.00 C ATOM 0 H THR A 44 -3.540 4.929 -1.323 1.00 0.00 H new ATOM 0 HA THR A 44 -4.368 7.666 -1.299 1.00 0.00 H new ATOM 0 HB THR A 44 -5.618 6.238 -3.509 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.222 7.695 -3.716 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.145 8.685 -4.106 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.692 8.268 -2.465 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.187 9.189 -2.693 1.00 0.00 H new ATOM 642 N GLU A 45 -6.420 6.657 -0.165 1.00 0.00 N ATOM 643 CA GLU A 45 -7.425 6.125 0.761 1.00 0.00 C ATOM 644 C GLU A 45 -8.363 5.027 0.200 1.00 0.00 C ATOM 645 O GLU A 45 -8.753 4.145 0.957 1.00 0.00 O ATOM 646 CB GLU A 45 -8.222 7.267 1.454 1.00 0.00 C ATOM 647 CG GLU A 45 -7.457 8.014 2.572 1.00 0.00 C ATOM 648 CD GLU A 45 -6.065 8.545 2.187 1.00 0.00 C ATOM 649 OE1 GLU A 45 -5.916 9.116 1.110 1.00 0.00 O ATOM 650 OE2 GLU A 45 -5.133 8.350 2.968 1.00 0.00 O ATOM 0 H GLU A 45 -6.372 7.676 -0.159 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.835 5.595 1.509 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.525 7.990 0.696 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.135 6.848 1.877 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.067 8.854 2.906 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.347 7.342 3.423 1.00 0.00 H new ATOM 657 N ASP A 46 -8.715 5.102 -1.099 1.00 0.00 N ATOM 658 CA ASP A 46 -9.622 4.097 -1.672 1.00 0.00 C ATOM 659 C ASP A 46 -8.920 3.492 -2.890 1.00 0.00 C ATOM 660 O ASP A 46 -9.021 3.983 -4.005 1.00 0.00 O ATOM 661 CB ASP A 46 -10.997 4.733 -2.002 1.00 0.00 C ATOM 662 CG ASP A 46 -12.029 3.671 -2.390 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.825 2.952 -3.365 1.00 0.00 O ATOM 664 OD2 ASP A 46 -13.026 3.513 -1.689 1.00 0.00 O ATOM 0 H ASP A 46 -8.397 5.821 -1.748 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.838 3.297 -0.964 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.357 5.293 -1.138 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.883 5.446 -2.819 1.00 0.00 H new ATOM 669 N TYR A 47 -8.160 2.414 -2.606 1.00 0.00 N ATOM 670 CA TYR A 47 -7.353 1.830 -3.688 1.00 0.00 C ATOM 671 C TYR A 47 -8.212 1.318 -4.844 1.00 0.00 C ATOM 672 O TYR A 47 -7.834 1.417 -6.005 1.00 0.00 O ATOM 673 CB TYR A 47 -6.493 0.669 -3.163 1.00 0.00 C ATOM 674 CG TYR A 47 -5.645 0.106 -4.268 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.479 0.748 -4.642 1.00 0.00 C ATOM 676 CD2 TYR A 47 -6.020 -1.046 -4.948 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.693 0.233 -5.655 1.00 0.00 C ATOM 678 CE2 TYR A 47 -5.215 -1.579 -5.942 1.00 0.00 C ATOM 679 CZ TYR A 47 -4.042 -0.936 -6.301 1.00 0.00 C ATOM 680 OH TYR A 47 -3.217 -1.430 -7.289 1.00 0.00 O ATOM 0 H TYR A 47 -8.090 1.957 -1.697 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.715 2.632 -4.059 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.857 1.018 -2.349 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.135 -0.112 -2.754 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.181 1.657 -4.140 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.951 -1.533 -4.699 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.792 0.753 -5.946 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.502 -2.495 -6.436 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.597 -2.259 -7.648 1.00 0.00 H new ATOM 690 N ASP A 48 -9.366 0.745 -4.465 1.00 0.00 N ATOM 691 CA ASP A 48 -10.215 0.147 -5.485 1.00 0.00 C ATOM 692 C ASP A 48 -10.585 1.183 -6.568 1.00 0.00 C ATOM 693 O ASP A 48 -10.590 0.909 -7.764 1.00 0.00 O ATOM 694 CB ASP A 48 -11.472 -0.476 -4.843 1.00 0.00 C ATOM 695 CG ASP A 48 -11.092 -1.620 -3.885 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.443 -2.558 -4.334 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.433 -1.571 -2.698 1.00 0.00 O ATOM 0 H ASP A 48 -9.713 0.687 -3.507 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.659 -0.653 -5.975 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -12.025 0.290 -4.299 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -12.134 -0.854 -5.622 1.00 0.00 H new ATOM 702 N ARG A 49 -10.875 2.400 -6.079 1.00 0.00 N ATOM 703 CA ARG A 49 -11.177 3.507 -6.973 1.00 0.00 C ATOM 704 C ARG A 49 -9.883 4.007 -7.670 1.00 0.00 C ATOM 705 O ARG A 49 -9.816 4.077 -8.894 1.00 0.00 O ATOM 706 CB ARG A 49 -11.891 4.597 -6.137 1.00 0.00 C ATOM 707 CG ARG A 49 -12.146 5.963 -6.806 1.00 0.00 C ATOM 708 CD ARG A 49 -12.221 7.130 -5.743 1.00 0.00 C ATOM 709 NE ARG A 49 -10.876 7.676 -5.516 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.595 8.980 -5.283 1.00 0.00 C ATOM 711 NH1 ARG A 49 -11.555 9.901 -5.263 1.00 0.00 N ATOM 712 NH2 ARG A 49 -9.335 9.338 -5.070 1.00 0.00 N ATOM 0 H ARG A 49 -10.904 2.631 -5.086 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.842 3.203 -7.782 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.852 4.197 -5.816 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.301 4.770 -5.237 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.350 6.172 -7.521 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.078 5.924 -7.370 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.889 7.916 -6.097 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.636 6.757 -4.807 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.093 7.022 -5.535 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.525 9.630 -5.425 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.321 10.878 -5.086 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.596 8.635 -5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.106 10.316 -4.893 1.00 0.00 H new ATOM 726 N ASP A 50 -8.918 4.371 -6.808 1.00 0.00 N ATOM 727 CA ASP A 50 -7.643 5.015 -7.143 1.00 0.00 C ATOM 728 C ASP A 50 -6.632 4.255 -8.042 1.00 0.00 C ATOM 729 O ASP A 50 -6.168 4.816 -9.026 1.00 0.00 O ATOM 730 CB ASP A 50 -6.944 5.483 -5.839 1.00 0.00 C ATOM 731 CG ASP A 50 -7.549 6.816 -5.404 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.219 7.831 -6.017 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.326 6.869 -4.462 1.00 0.00 O ATOM 0 H ASP A 50 -9.015 4.214 -5.805 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.949 5.840 -7.786 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.072 4.737 -5.054 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.872 5.592 -6.004 1.00 0.00 H new ATOM 738 N LYS A 51 -6.218 3.041 -7.637 1.00 0.00 N ATOM 739 CA LYS A 51 -5.155 2.295 -8.326 1.00 0.00 C ATOM 740 C LYS A 51 -3.780 2.991 -8.279 1.00 0.00 C ATOM 741 O LYS A 51 -3.065 3.089 -9.272 1.00 0.00 O ATOM 742 CB LYS A 51 -5.462 1.909 -9.787 1.00 0.00 C ATOM 743 CG LYS A 51 -6.715 1.022 -9.933 1.00 0.00 C ATOM 744 CD LYS A 51 -8.029 1.760 -9.659 1.00 0.00 C ATOM 745 CE LYS A 51 -9.209 1.215 -10.468 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.434 1.927 -10.128 1.00 0.00 N ATOM 0 H LYS A 51 -6.608 2.555 -6.830 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.116 1.375 -7.744 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.598 2.817 -10.375 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.603 1.384 -10.205 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.743 0.612 -10.942 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.633 0.178 -9.248 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.262 1.690 -8.597 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.898 2.818 -9.888 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.005 1.318 -11.534 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.333 0.151 -10.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.093 1.887 -10.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.874 1.483 -9.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.210 2.920 -9.913 1.00 0.00 H new ATOM 760 N LYS A 52 -3.429 3.428 -7.058 1.00 0.00 N ATOM 761 CA LYS A 52 -2.102 3.989 -6.849 1.00 0.00 C ATOM 762 C LYS A 52 -1.437 3.089 -5.823 1.00 0.00 C ATOM 763 O LYS A 52 -2.017 2.810 -4.776 1.00 0.00 O ATOM 764 CB LYS A 52 -2.096 5.402 -6.233 1.00 0.00 C ATOM 765 CG LYS A 52 -1.874 6.539 -7.234 1.00 0.00 C ATOM 766 CD LYS A 52 -2.904 6.625 -8.352 1.00 0.00 C ATOM 767 CE LYS A 52 -4.328 6.783 -7.815 1.00 0.00 C ATOM 768 NZ LYS A 52 -4.562 7.687 -6.675 1.00 0.00 N ATOM 0 H LYS A 52 -4.028 3.402 -6.233 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.612 4.053 -7.821 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.046 5.565 -5.724 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.316 5.448 -5.473 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.870 7.484 -6.691 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.886 6.423 -7.679 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.666 7.469 -8.999 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.847 5.726 -8.966 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.955 7.122 -8.639 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.685 5.793 -7.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -5.573 7.924 -6.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.270 7.218 -5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.008 8.558 -6.803 1.00 0.00 H new ATOM 782 N TYR A 53 -0.212 2.654 -6.171 1.00 0.00 N ATOM 783 CA TYR A 53 0.501 1.788 -5.269 1.00 0.00 C ATOM 784 C TYR A 53 2.008 2.070 -5.300 1.00 0.00 C ATOM 785 O TYR A 53 2.545 2.842 -6.090 1.00 0.00 O ATOM 786 CB TYR A 53 0.138 0.322 -5.536 1.00 0.00 C ATOM 787 CG TYR A 53 0.822 -0.271 -6.728 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.314 -0.109 -8.008 1.00 0.00 C ATOM 789 CD2 TYR A 53 1.964 -1.028 -6.543 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.903 -0.766 -9.084 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.560 -1.676 -7.606 1.00 0.00 C ATOM 792 CZ TYR A 53 2.018 -1.577 -8.876 1.00 0.00 C ATOM 793 OH TYR A 53 2.594 -2.323 -9.891 1.00 0.00 O ATOM 0 H TYR A 53 0.273 2.886 -7.038 1.00 0.00 H new ATOM 0 HA TYR A 53 0.189 2.000 -4.246 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.389 -0.269 -4.655 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.940 0.246 -5.674 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.542 0.529 -8.170 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.394 -1.113 -5.556 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.497 -0.648 -10.078 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.453 -2.263 -7.446 1.00 0.00 H new ATOM 0 HH TYR A 53 3.560 -2.161 -9.908 1.00 0.00 H new ATOM 803 N GLY A 54 2.587 1.377 -4.318 1.00 0.00 N ATOM 804 CA GLY A 54 3.978 1.424 -3.908 1.00 0.00 C ATOM 805 C GLY A 54 4.395 0.008 -3.474 1.00 0.00 C ATOM 806 O GLY A 54 3.549 -0.876 -3.413 1.00 0.00 O ATOM 0 H GLY A 54 2.049 0.722 -3.751 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.606 1.771 -4.729 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.109 2.128 -3.087 1.00 0.00 H new ATOM 810 N PHE A 55 5.704 -0.182 -3.193 1.00 0.00 N ATOM 811 CA PHE A 55 6.239 -1.486 -2.788 1.00 0.00 C ATOM 812 C PHE A 55 6.615 -1.343 -1.318 1.00 0.00 C ATOM 813 O PHE A 55 6.812 -0.231 -0.849 1.00 0.00 O ATOM 814 CB PHE A 55 7.461 -1.915 -3.624 1.00 0.00 C ATOM 815 CG PHE A 55 7.060 -2.315 -5.020 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.590 -1.371 -5.920 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.151 -3.639 -5.431 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.215 -1.732 -7.205 1.00 0.00 C ATOM 819 CE2 PHE A 55 6.773 -4.011 -6.714 1.00 0.00 C ATOM 820 CZ PHE A 55 6.306 -3.056 -7.606 1.00 0.00 C ATOM 0 H PHE A 55 6.404 0.558 -3.242 1.00 0.00 H new ATOM 0 HA PHE A 55 5.494 -2.265 -2.949 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.178 -1.095 -3.671 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.963 -2.750 -3.135 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.515 -0.338 -5.615 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.520 -4.387 -4.745 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.852 -0.983 -7.893 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.842 -5.045 -7.018 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.015 -3.342 -8.606 1.00 0.00 H new