USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 268 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 32 LYS NZ :NH3+ -135:sc= -0.0179 (180deg=-0.165) USER MOD Set 1.2: A 46 GLN : amide:sc= -0.0525 K(o=-0.07,f=-0.84) USER MOD Single : A 9 THR OG1 : rot 35:sc= 0.485 USER MOD Single : A 11 ASN : amide:sc= -0.228 K(o=-0.23,f=-2.3!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0.207 (180deg=0.207) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -105:sc= 0.164 USER MOD Single : A 28 SER OG : rot 179:sc= -0.985! USER MOD Single : A 34 GLN : amide:sc= -0.0395 K(o=-0.039,f=-1.4!) USER MOD Single : A 40 ASN : amide:sc= -0.857 K(o=-0.86,f=-11!) USER MOD Single : A 41 TYR OH : rot -127:sc= 1.11 USER MOD Single : A 42 SER OG : rot 180:sc= -0.289 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N THR A 9 4.731 4.847 -2.840 1.00 0.00 N ATOM 91 CA THR A 9 4.919 3.494 -3.344 1.00 0.00 C ATOM 92 C THR A 9 4.489 2.457 -2.313 1.00 0.00 C ATOM 93 O THR A 9 5.022 2.413 -1.202 1.00 0.00 O ATOM 94 CB THR A 9 6.388 3.237 -3.731 1.00 0.00 C ATOM 95 OG1 THR A 9 7.234 3.418 -2.590 1.00 0.00 O ATOM 96 CG2 THR A 9 6.826 4.175 -4.846 1.00 0.00 C ATOM 0 HA THR A 9 4.295 3.399 -4.232 1.00 0.00 H new ATOM 0 HB THR A 9 6.472 2.210 -4.087 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.767 3.111 -1.785 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.866 3.975 -5.102 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.199 4.015 -5.723 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.727 5.208 -4.512 1.00 0.00 H new ATOM 104 N CYS A 10 3.524 1.623 -2.684 1.00 0.00 N ATOM 105 CA CYS A 10 3.023 0.586 -1.790 1.00 0.00 C ATOM 106 C CYS A 10 4.093 -0.468 -1.525 1.00 0.00 C ATOM 107 O CYS A 10 4.818 -0.873 -2.433 1.00 0.00 O ATOM 108 CB CYS A 10 1.778 -0.073 -2.389 1.00 0.00 C ATOM 109 SG CYS A 10 0.251 0.899 -2.189 1.00 0.00 S ATOM 0 H CYS A 10 3.073 1.645 -3.599 1.00 0.00 H new ATOM 0 HA CYS A 10 2.758 1.054 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.948 -0.247 -3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.638 -1.049 -1.924 1.00 0.00 H new ATOM 114 N ASN A 11 4.186 -0.909 -0.276 1.00 0.00 N ATOM 115 CA ASN A 11 5.167 -1.916 0.110 1.00 0.00 C ATOM 116 C ASN A 11 4.512 -3.038 0.910 1.00 0.00 C ATOM 117 O ASN A 11 3.327 -2.969 1.241 1.00 0.00 O ATOM 118 CB ASN A 11 6.288 -1.277 0.932 1.00 0.00 C ATOM 119 CG ASN A 11 7.431 -0.783 0.065 1.00 0.00 C ATOM 120 OD1 ASN A 11 7.501 -1.092 -1.124 1.00 0.00 O ATOM 121 ND2 ASN A 11 8.332 -0.009 0.659 1.00 0.00 N ATOM 0 H ASN A 11 3.593 -0.584 0.488 1.00 0.00 H new ATOM 0 HA ASN A 11 5.589 -2.342 -0.800 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.884 -0.443 1.506 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.668 -2.004 1.650 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.122 0.355 0.126 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.234 0.222 1.648 1.00 0.00 H new ATOM 128 N LYS A 12 5.289 -4.070 1.218 1.00 0.00 N ATOM 129 CA LYS A 12 4.786 -5.206 1.981 1.00 0.00 C ATOM 130 C LYS A 12 4.108 -4.742 3.267 1.00 0.00 C ATOM 131 O LYS A 12 2.888 -4.822 3.400 1.00 0.00 O ATOM 132 CB LYS A 12 5.928 -6.169 2.313 1.00 0.00 C ATOM 133 CG LYS A 12 6.520 -6.854 1.093 1.00 0.00 C ATOM 134 CD LYS A 12 5.618 -7.968 0.587 1.00 0.00 C ATOM 135 CE LYS A 12 6.225 -8.673 -0.616 1.00 0.00 C ATOM 136 NZ LYS A 12 6.152 -7.834 -1.845 1.00 0.00 N ATOM 0 H LYS A 12 6.271 -4.143 0.951 1.00 0.00 H new ATOM 0 HA LYS A 12 4.048 -5.724 1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.716 -5.621 2.830 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.562 -6.928 3.004 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.673 -6.121 0.301 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.499 -7.262 1.343 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.447 -8.690 1.385 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.646 -7.556 0.316 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.266 -8.920 -0.406 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.703 -9.614 -0.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.576 -8.349 -2.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.157 -7.620 -2.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.672 -6.947 -1.691 1.00 0.00 H new ATOM 150 N PHE A 13 4.909 -4.256 4.209 1.00 0.00 N ATOM 151 CA PHE A 13 4.387 -3.778 5.484 1.00 0.00 C ATOM 152 C PHE A 13 3.181 -2.867 5.270 1.00 0.00 C ATOM 153 O PHE A 13 2.117 -3.083 5.850 1.00 0.00 O ATOM 154 CB PHE A 13 5.474 -3.029 6.257 1.00 0.00 C ATOM 155 CG PHE A 13 5.233 -2.985 7.739 1.00 0.00 C ATOM 156 CD1 PHE A 13 4.265 -2.149 8.272 1.00 0.00 C ATOM 157 CD2 PHE A 13 5.975 -3.777 8.599 1.00 0.00 C ATOM 158 CE1 PHE A 13 4.040 -2.106 9.635 1.00 0.00 C ATOM 159 CE2 PHE A 13 5.756 -3.738 9.963 1.00 0.00 C ATOM 160 CZ PHE A 13 4.786 -2.902 10.482 1.00 0.00 C ATOM 0 H PHE A 13 5.922 -4.183 4.114 1.00 0.00 H new ATOM 0 HA PHE A 13 4.069 -4.644 6.065 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.436 -3.504 6.067 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.542 -2.009 5.877 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.679 -1.524 7.615 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.734 -4.433 8.199 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.282 -1.451 10.037 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.342 -4.360 10.623 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.612 -2.871 11.547 1.00 0.00 H new ATOM 170 N ARG A 14 3.357 -1.849 4.435 1.00 0.00 N ATOM 171 CA ARG A 14 2.285 -0.903 4.146 1.00 0.00 C ATOM 172 C ARG A 14 0.955 -1.628 3.964 1.00 0.00 C ATOM 173 O ARG A 14 -0.049 -1.271 4.580 1.00 0.00 O ATOM 174 CB ARG A 14 2.614 -0.095 2.889 1.00 0.00 C ATOM 175 CG ARG A 14 3.937 0.647 2.971 1.00 0.00 C ATOM 176 CD ARG A 14 3.759 2.038 3.561 1.00 0.00 C ATOM 177 NE ARG A 14 3.129 2.957 2.618 1.00 0.00 N ATOM 178 CZ ARG A 14 3.798 3.632 1.691 1.00 0.00 C ATOM 179 NH1 ARG A 14 5.112 3.492 1.583 1.00 0.00 N ATOM 180 NH2 ARG A 14 3.154 4.450 0.868 1.00 0.00 N ATOM 0 H ARG A 14 4.232 -1.658 3.946 1.00 0.00 H new ATOM 0 HA ARG A 14 2.196 -0.223 4.993 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.637 -0.767 2.031 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.814 0.624 2.710 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.637 0.078 3.582 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.374 0.726 1.975 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.152 1.973 4.464 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.731 2.433 3.857 1.00 0.00 H new ATOM 0 HE ARG A 14 2.119 3.088 2.674 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.612 2.864 2.213 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.623 4.012 0.870 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.143 4.561 0.947 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.670 4.968 0.156 1.00 0.00 H new ATOM 194 N CYS A 15 0.956 -2.650 3.115 1.00 0.00 N ATOM 195 CA CYS A 15 -0.250 -3.427 2.851 1.00 0.00 C ATOM 196 C CYS A 15 -1.123 -3.517 4.099 1.00 0.00 C ATOM 197 O CYS A 15 -0.923 -4.386 4.947 1.00 0.00 O ATOM 198 CB CYS A 15 0.118 -4.832 2.369 1.00 0.00 C ATOM 199 SG CYS A 15 1.247 -4.855 0.940 1.00 0.00 S ATOM 0 H CYS A 15 1.779 -2.960 2.598 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.815 -2.919 2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.579 -5.378 3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.795 -5.365 2.106 1.00 0.00 H new ATOM 204 N GLY A 16 -2.092 -2.613 4.204 1.00 0.00 N ATOM 205 CA GLY A 16 -2.981 -2.608 5.351 1.00 0.00 C ATOM 206 C GLY A 16 -2.824 -1.363 6.202 1.00 0.00 C ATOM 207 O GLY A 16 -2.831 -1.438 7.430 1.00 0.00 O ATOM 0 H GLY A 16 -2.277 -1.884 3.515 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.013 -2.681 5.007 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.785 -3.489 5.962 1.00 0.00 H new ATOM 211 N GLU A 17 -2.680 -0.216 5.547 1.00 0.00 N ATOM 212 CA GLU A 17 -2.517 1.050 6.252 1.00 0.00 C ATOM 213 C GLU A 17 -3.859 1.757 6.416 1.00 0.00 C ATOM 214 O GLU A 17 -4.810 1.488 5.682 1.00 0.00 O ATOM 215 CB GLU A 17 -1.540 1.956 5.500 1.00 0.00 C ATOM 216 CG GLU A 17 -1.979 2.283 4.082 1.00 0.00 C ATOM 217 CD GLU A 17 -1.118 3.351 3.436 1.00 0.00 C ATOM 218 OE1 GLU A 17 0.042 3.518 3.867 1.00 0.00 O ATOM 219 OE2 GLU A 17 -1.605 4.019 2.501 1.00 0.00 O ATOM 0 H GLU A 17 -2.673 -0.137 4.530 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.114 0.836 7.242 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.418 2.885 6.057 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.563 1.474 5.467 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.943 1.377 3.477 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.017 2.617 4.095 1.00 0.00 H new ATOM 226 N LYS A 18 -3.929 2.664 7.386 1.00 0.00 N ATOM 227 CA LYS A 18 -5.153 3.411 7.649 1.00 0.00 C ATOM 228 C LYS A 18 -4.846 4.881 7.912 1.00 0.00 C ATOM 229 O LYS A 18 -3.688 5.297 7.891 1.00 0.00 O ATOM 230 CB LYS A 18 -5.894 2.811 8.846 1.00 0.00 C ATOM 231 CG LYS A 18 -6.174 1.325 8.706 1.00 0.00 C ATOM 232 CD LYS A 18 -6.549 0.700 10.039 1.00 0.00 C ATOM 233 CE LYS A 18 -5.324 0.189 10.780 1.00 0.00 C ATOM 234 NZ LYS A 18 -4.906 -1.157 10.300 1.00 0.00 N ATOM 0 H LYS A 18 -3.151 2.899 8.003 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.788 3.343 6.766 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.305 2.978 9.748 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.838 3.339 8.980 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.983 1.172 7.991 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.294 0.824 8.303 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.067 1.436 10.654 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.245 -0.123 9.873 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.501 0.892 10.650 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.538 0.143 11.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.068 -1.470 10.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.681 -1.834 10.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.677 -1.108 9.287 1.00 0.00 H new ATOM 248 N ARG A 19 -5.891 5.664 8.163 1.00 0.00 N ATOM 249 CA ARG A 19 -5.734 7.088 8.430 1.00 0.00 C ATOM 250 C ARG A 19 -5.045 7.788 7.262 1.00 0.00 C ATOM 251 O ARG A 19 -4.022 8.451 7.437 1.00 0.00 O ATOM 252 CB ARG A 19 -4.927 7.301 9.713 1.00 0.00 C ATOM 253 CG ARG A 19 -5.668 6.886 10.973 1.00 0.00 C ATOM 254 CD ARG A 19 -5.406 5.429 11.319 1.00 0.00 C ATOM 255 NE ARG A 19 -3.991 5.171 11.574 1.00 0.00 N ATOM 256 CZ ARG A 19 -3.549 4.152 12.302 1.00 0.00 C ATOM 257 NH1 ARG A 19 -4.407 3.301 12.846 1.00 0.00 N ATOM 258 NH2 ARG A 19 -2.246 3.985 12.489 1.00 0.00 N ATOM 0 H ARG A 19 -6.856 5.335 8.187 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.727 7.520 8.556 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.997 6.736 9.646 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.656 8.354 9.791 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.358 7.520 11.804 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.738 7.042 10.835 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.988 5.155 12.199 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.748 4.795 10.501 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.305 5.809 11.171 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.409 3.428 12.706 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.065 2.519 13.405 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.583 4.640 12.074 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.907 3.202 13.048 1.00 0.00 H new ATOM 272 N LEU A 20 -5.612 7.635 6.071 1.00 0.00 N ATOM 273 CA LEU A 20 -5.053 8.252 4.873 1.00 0.00 C ATOM 274 C LEU A 20 -5.913 9.426 4.413 1.00 0.00 C ATOM 275 O LEU A 20 -7.059 9.247 4.001 1.00 0.00 O ATOM 276 CB LEU A 20 -4.937 7.220 3.750 1.00 0.00 C ATOM 277 CG LEU A 20 -3.684 6.345 3.769 1.00 0.00 C ATOM 278 CD1 LEU A 20 -2.438 7.195 3.569 1.00 0.00 C ATOM 279 CD2 LEU A 20 -3.597 5.566 5.072 1.00 0.00 C ATOM 0 H LEU A 20 -6.458 7.089 5.909 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.059 8.627 5.118 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.811 6.569 3.790 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.974 7.745 2.796 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.749 5.632 2.947 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.555 6.556 3.585 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.497 7.707 2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.368 7.931 4.369 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.699 4.949 5.068 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.555 6.262 5.910 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.475 4.928 5.174 1.00 0.00 H new ATOM 291 N THR A 21 -5.350 10.628 4.484 1.00 0.00 N ATOM 292 CA THR A 21 -6.064 11.831 4.074 1.00 0.00 C ATOM 293 C THR A 21 -5.336 12.542 2.939 1.00 0.00 C ATOM 294 O THR A 21 -4.108 12.505 2.857 1.00 0.00 O ATOM 295 CB THR A 21 -6.236 12.810 5.251 1.00 0.00 C ATOM 296 OG1 THR A 21 -7.064 13.910 4.856 1.00 0.00 O ATOM 297 CG2 THR A 21 -4.887 13.329 5.725 1.00 0.00 C ATOM 0 H THR A 21 -4.402 10.794 4.821 1.00 0.00 H new ATOM 0 HA THR A 21 -7.048 11.513 3.728 1.00 0.00 H new ATOM 0 HB THR A 21 -6.711 12.275 6.073 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.170 14.527 5.610 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.034 14.018 6.556 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.270 12.492 6.052 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.389 13.849 4.906 1.00 0.00 H new ATOM 305 N ARG A 22 -6.101 13.189 2.066 1.00 0.00 N ATOM 306 CA ARG A 22 -5.529 13.908 0.934 1.00 0.00 C ATOM 307 C ARG A 22 -4.237 13.245 0.465 1.00 0.00 C ATOM 308 O ARG A 22 -3.275 13.922 0.106 1.00 0.00 O ATOM 309 CB ARG A 22 -5.258 15.365 1.313 1.00 0.00 C ATOM 310 CG ARG A 22 -4.624 15.530 2.684 1.00 0.00 C ATOM 311 CD ARG A 22 -3.122 15.297 2.637 1.00 0.00 C ATOM 312 NE ARG A 22 -2.446 16.267 1.779 1.00 0.00 N ATOM 313 CZ ARG A 22 -1.162 16.585 1.900 1.00 0.00 C ATOM 314 NH1 ARG A 22 -0.420 16.014 2.839 1.00 0.00 N ATOM 315 NH2 ARG A 22 -0.618 17.477 1.082 1.00 0.00 N ATOM 0 H ARG A 22 -7.119 13.230 2.121 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.249 13.880 0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.604 15.811 0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.196 15.919 1.287 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.826 16.533 3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.080 14.829 3.383 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.714 15.358 3.646 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.922 14.289 2.273 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.989 16.725 1.047 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.835 15.329 3.470 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.566 16.260 2.930 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.186 17.919 0.359 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.368 17.720 1.176 1.00 0.00 H new ATOM 329 N SER A 23 -4.225 11.915 0.472 1.00 0.00 N ATOM 330 CA SER A 23 -3.051 11.160 0.051 1.00 0.00 C ATOM 331 C SER A 23 -3.212 10.656 -1.379 1.00 0.00 C ATOM 332 O SER A 23 -4.125 9.884 -1.678 1.00 0.00 O ATOM 333 CB SER A 23 -2.811 9.981 0.997 1.00 0.00 C ATOM 334 OG SER A 23 -1.470 9.529 0.919 1.00 0.00 O ATOM 0 H SER A 23 -5.015 11.339 0.764 1.00 0.00 H new ATOM 0 HA SER A 23 -2.189 11.826 0.086 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.038 10.280 2.020 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.488 9.165 0.745 1.00 0.00 H new ATOM 0 HG SER A 23 -1.437 8.689 0.415 1.00 0.00 H new ATOM 340 N LEU A 24 -2.320 11.097 -2.260 1.00 0.00 N ATOM 341 CA LEU A 24 -2.363 10.691 -3.660 1.00 0.00 C ATOM 342 C LEU A 24 -2.860 9.256 -3.796 1.00 0.00 C ATOM 343 O LEU A 24 -3.716 8.959 -4.630 1.00 0.00 O ATOM 344 CB LEU A 24 -0.977 10.825 -4.293 1.00 0.00 C ATOM 345 CG LEU A 24 -0.319 12.201 -4.182 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.107 12.155 -4.710 1.00 0.00 C ATOM 347 CD2 LEU A 24 -1.134 13.244 -4.932 1.00 0.00 C ATOM 0 H LEU A 24 -1.559 11.735 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.059 11.348 -4.182 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.317 10.090 -3.832 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.055 10.566 -5.349 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.286 12.483 -3.130 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.559 13.143 -4.623 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.687 11.438 -4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.098 11.851 -5.757 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.651 14.217 -4.842 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.199 12.967 -5.984 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.137 13.296 -4.508 1.00 0.00 H new ATOM 359 N CYS A 25 -2.319 8.367 -2.968 1.00 0.00 N ATOM 360 CA CYS A 25 -2.708 6.962 -2.994 1.00 0.00 C ATOM 361 C CYS A 25 -2.831 6.406 -1.578 1.00 0.00 C ATOM 362 O CYS A 25 -2.331 6.997 -0.622 1.00 0.00 O ATOM 363 CB CYS A 25 -1.687 6.144 -3.788 1.00 0.00 C ATOM 364 SG CYS A 25 -0.202 5.684 -2.838 1.00 0.00 S ATOM 0 H CYS A 25 -1.610 8.595 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.681 6.888 -3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.168 5.236 -4.151 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.382 6.716 -4.664 1.00 0.00 H new ATOM 369 N ALA A 26 -3.502 5.265 -1.453 1.00 0.00 N ATOM 370 CA ALA A 26 -3.689 4.627 -0.156 1.00 0.00 C ATOM 371 C ALA A 26 -3.554 3.112 -0.264 1.00 0.00 C ATOM 372 O ALA A 26 -4.324 2.459 -0.970 1.00 0.00 O ATOM 373 CB ALA A 26 -5.046 4.999 0.422 1.00 0.00 C ATOM 0 H ALA A 26 -3.925 4.764 -2.234 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.909 4.987 0.515 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.174 4.516 1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.105 6.080 0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.833 4.667 -0.255 1.00 0.00 H new ATOM 379 N CYS A 27 -2.571 2.559 0.438 1.00 0.00 N ATOM 380 CA CYS A 27 -2.334 1.121 0.422 1.00 0.00 C ATOM 381 C CYS A 27 -3.214 0.413 1.447 1.00 0.00 C ATOM 382 O CYS A 27 -2.763 -0.496 2.146 1.00 0.00 O ATOM 383 CB CYS A 27 -0.861 0.823 0.704 1.00 0.00 C ATOM 384 SG CYS A 27 0.300 1.742 -0.357 1.00 0.00 S ATOM 0 H CYS A 27 -1.925 3.086 1.026 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.590 0.747 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.647 1.058 1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.686 -0.245 0.575 1.00 0.00 H new ATOM 389 N SER A 28 -4.472 0.834 1.533 1.00 0.00 N ATOM 390 CA SER A 28 -5.414 0.243 2.476 1.00 0.00 C ATOM 391 C SER A 28 -6.421 -0.646 1.752 1.00 0.00 C ATOM 392 O SER A 28 -6.385 -0.774 0.528 1.00 0.00 O ATOM 393 CB SER A 28 -6.147 1.338 3.251 1.00 0.00 C ATOM 394 OG SER A 28 -7.209 1.882 2.485 1.00 0.00 O ATOM 0 H SER A 28 -4.862 1.583 0.961 1.00 0.00 H new ATOM 0 HA SER A 28 -4.851 -0.373 3.177 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.539 0.929 4.182 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.446 2.129 3.520 1.00 0.00 H new ATOM 0 HG SER A 28 -7.669 2.572 3.007 1.00 0.00 H new ATOM 400 N ASP A 29 -7.318 -1.257 2.518 1.00 0.00 N ATOM 401 CA ASP A 29 -8.336 -2.135 1.952 1.00 0.00 C ATOM 402 C ASP A 29 -9.475 -1.322 1.342 1.00 0.00 C ATOM 403 O ASP A 29 -9.966 -1.638 0.260 1.00 0.00 O ATOM 404 CB ASP A 29 -8.883 -3.077 3.025 1.00 0.00 C ATOM 405 CG ASP A 29 -9.385 -4.385 2.446 1.00 0.00 C ATOM 406 OD1 ASP A 29 -10.449 -4.375 1.791 1.00 0.00 O ATOM 407 OD2 ASP A 29 -8.713 -5.418 2.646 1.00 0.00 O ATOM 0 H ASP A 29 -7.361 -1.161 3.533 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.872 -2.727 1.163 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -8.101 -3.283 3.756 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.696 -2.583 3.558 1.00 0.00 H new ATOM 412 N ASP A 30 -9.889 -0.275 2.047 1.00 0.00 N ATOM 413 CA ASP A 30 -10.970 0.584 1.576 1.00 0.00 C ATOM 414 C ASP A 30 -10.680 1.102 0.170 1.00 0.00 C ATOM 415 O ASP A 30 -11.583 1.218 -0.659 1.00 0.00 O ATOM 416 CB ASP A 30 -11.171 1.760 2.534 1.00 0.00 C ATOM 417 CG ASP A 30 -9.865 2.256 3.123 1.00 0.00 C ATOM 418 OD1 ASP A 30 -9.383 1.641 4.096 1.00 0.00 O ATOM 419 OD2 ASP A 30 -9.326 3.259 2.611 1.00 0.00 O ATOM 0 H ASP A 30 -9.493 -0.000 2.946 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.884 -0.009 1.544 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.661 2.577 2.004 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.839 1.458 3.341 1.00 0.00 H new ATOM 424 N CYS A 31 -9.415 1.412 -0.091 1.00 0.00 N ATOM 425 CA CYS A 31 -9.004 1.919 -1.396 1.00 0.00 C ATOM 426 C CYS A 31 -9.542 1.033 -2.516 1.00 0.00 C ATOM 427 O CYS A 31 -10.011 1.527 -3.542 1.00 0.00 O ATOM 428 CB CYS A 31 -7.478 1.996 -1.478 1.00 0.00 C ATOM 429 SG CYS A 31 -6.690 0.478 -2.104 1.00 0.00 S ATOM 0 H CYS A 31 -8.656 1.321 0.584 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.418 2.920 -1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.201 2.829 -2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.082 2.216 -0.487 1.00 0.00 H new ATOM 434 N LYS A 32 -9.469 -0.277 -2.313 1.00 0.00 N ATOM 435 CA LYS A 32 -9.949 -1.234 -3.304 1.00 0.00 C ATOM 436 C LYS A 32 -11.366 -0.889 -3.752 1.00 0.00 C ATOM 437 O LYS A 32 -11.673 -0.909 -4.944 1.00 0.00 O ATOM 438 CB LYS A 32 -9.916 -2.653 -2.732 1.00 0.00 C ATOM 439 CG LYS A 32 -8.548 -3.308 -2.812 1.00 0.00 C ATOM 440 CD LYS A 32 -8.157 -3.611 -4.249 1.00 0.00 C ATOM 441 CE LYS A 32 -7.177 -4.772 -4.326 1.00 0.00 C ATOM 442 NZ LYS A 32 -7.835 -6.075 -4.027 1.00 0.00 N ATOM 0 H LYS A 32 -9.082 -0.702 -1.470 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.289 -1.182 -4.170 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.235 -2.624 -1.690 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.637 -3.269 -3.269 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.803 -2.652 -2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.551 -4.231 -2.233 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.050 -3.848 -4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.710 -2.725 -4.700 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.735 -4.809 -5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.362 -4.607 -3.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.237 -6.625 -3.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.760 -5.903 -3.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.968 -6.607 -4.910 1.00 0.00 H new ATOM 456 N ASP A 33 -12.224 -0.570 -2.790 1.00 0.00 N ATOM 457 CA ASP A 33 -13.608 -0.217 -3.086 1.00 0.00 C ATOM 458 C ASP A 33 -13.707 1.220 -3.590 1.00 0.00 C ATOM 459 O ASP A 33 -14.161 1.465 -4.707 1.00 0.00 O ATOM 460 CB ASP A 33 -14.479 -0.395 -1.842 1.00 0.00 C ATOM 461 CG ASP A 33 -15.961 -0.321 -2.157 1.00 0.00 C ATOM 462 OD1 ASP A 33 -16.322 0.339 -3.152 1.00 0.00 O ATOM 463 OD2 ASP A 33 -16.758 -0.922 -1.407 1.00 0.00 O ATOM 0 H ASP A 33 -11.986 -0.548 -1.798 1.00 0.00 H new ATOM 0 HA ASP A 33 -13.967 -0.883 -3.870 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -14.256 -1.357 -1.381 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -14.227 0.374 -1.112 1.00 0.00 H new ATOM 468 N GLN A 34 -13.280 2.164 -2.757 1.00 0.00 N ATOM 469 CA GLN A 34 -13.322 3.575 -3.119 1.00 0.00 C ATOM 470 C GLN A 34 -12.587 3.824 -4.432 1.00 0.00 C ATOM 471 O GLN A 34 -13.169 4.316 -5.398 1.00 0.00 O ATOM 472 CB GLN A 34 -12.707 4.427 -2.007 1.00 0.00 C ATOM 473 CG GLN A 34 -13.550 4.481 -0.744 1.00 0.00 C ATOM 474 CD GLN A 34 -14.714 5.445 -0.860 1.00 0.00 C ATOM 475 OE1 GLN A 34 -14.651 6.425 -1.603 1.00 0.00 O ATOM 476 NE2 GLN A 34 -15.785 5.172 -0.124 1.00 0.00 N ATOM 0 H GLN A 34 -12.902 1.977 -1.828 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.366 3.859 -3.250 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.722 4.030 -1.760 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -12.558 5.441 -2.378 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -13.930 3.484 -0.522 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.921 4.776 0.096 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -15.794 4.349 0.478 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -16.599 5.786 -0.161 1.00 0.00 H new ATOM 485 N GLY A 35 -11.303 3.481 -4.459 1.00 0.00 N ATOM 486 CA GLY A 35 -10.509 3.674 -5.659 1.00 0.00 C ATOM 487 C GLY A 35 -9.371 4.654 -5.450 1.00 0.00 C ATOM 488 O GLY A 35 -9.146 5.540 -6.274 1.00 0.00 O ATOM 0 H GLY A 35 -10.798 3.073 -3.672 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -10.104 2.715 -5.981 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -11.152 4.034 -6.462 1.00 0.00 H new ATOM 492 N ASP A 36 -8.653 4.496 -4.343 1.00 0.00 N ATOM 493 CA ASP A 36 -7.533 5.375 -4.026 1.00 0.00 C ATOM 494 C ASP A 36 -6.281 4.564 -3.704 1.00 0.00 C ATOM 495 O ASP A 36 -5.622 4.799 -2.690 1.00 0.00 O ATOM 496 CB ASP A 36 -7.886 6.282 -2.848 1.00 0.00 C ATOM 497 CG ASP A 36 -8.541 7.576 -3.288 1.00 0.00 C ATOM 498 OD1 ASP A 36 -9.779 7.589 -3.452 1.00 0.00 O ATOM 499 OD2 ASP A 36 -7.817 8.577 -3.472 1.00 0.00 O ATOM 0 H ASP A 36 -8.827 3.768 -3.650 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.329 5.993 -4.900 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.556 5.751 -2.173 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.981 6.510 -2.285 1.00 0.00 H new ATOM 504 N CYS A 37 -5.961 3.611 -4.572 1.00 0.00 N ATOM 505 CA CYS A 37 -4.789 2.764 -4.379 1.00 0.00 C ATOM 506 C CYS A 37 -3.644 3.206 -5.286 1.00 0.00 C ATOM 507 O CYS A 37 -3.866 3.656 -6.411 1.00 0.00 O ATOM 508 CB CYS A 37 -5.140 1.301 -4.658 1.00 0.00 C ATOM 509 SG CYS A 37 -6.832 0.836 -4.168 1.00 0.00 S ATOM 0 H CYS A 37 -6.496 3.405 -5.416 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.467 2.862 -3.342 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.015 1.105 -5.723 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.432 0.662 -4.131 1.00 0.00 H new ATOM 514 N CYS A 38 -2.419 3.073 -4.789 1.00 0.00 N ATOM 515 CA CYS A 38 -1.237 3.458 -5.553 1.00 0.00 C ATOM 516 C CYS A 38 -1.152 2.669 -6.857 1.00 0.00 C ATOM 517 O CYS A 38 -1.928 1.740 -7.084 1.00 0.00 O ATOM 518 CB CYS A 38 0.027 3.232 -4.723 1.00 0.00 C ATOM 519 SG CYS A 38 -0.142 3.690 -2.968 1.00 0.00 S ATOM 0 H CYS A 38 -2.218 2.702 -3.861 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.320 4.518 -5.795 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.308 2.181 -4.787 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.843 3.807 -5.160 1.00 0.00 H new ATOM 524 N ILE A 39 -0.205 3.047 -7.709 1.00 0.00 N ATOM 525 CA ILE A 39 -0.018 2.374 -8.988 1.00 0.00 C ATOM 526 C ILE A 39 0.545 0.970 -8.795 1.00 0.00 C ATOM 527 O ILE A 39 0.337 0.087 -9.625 1.00 0.00 O ATOM 528 CB ILE A 39 0.925 3.171 -9.910 1.00 0.00 C ATOM 529 CG1 ILE A 39 1.106 2.441 -11.243 1.00 0.00 C ATOM 530 CG2 ILE A 39 2.270 3.387 -9.232 1.00 0.00 C ATOM 531 CD1 ILE A 39 1.673 3.318 -12.339 1.00 0.00 C ATOM 0 H ILE A 39 0.444 3.815 -7.537 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.000 2.307 -9.456 1.00 0.00 H new ATOM 0 HB ILE A 39 0.479 4.146 -10.108 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.766 1.587 -11.094 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.143 2.046 -11.566 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.925 3.951 -9.895 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.125 3.943 -8.306 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.724 2.422 -9.009 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.775 2.736 -13.255 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.002 4.159 -12.516 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.651 3.692 -12.036 1.00 0.00 H new ATOM 543 N ASN A 40 1.259 0.772 -7.691 1.00 0.00 N ATOM 544 CA ASN A 40 1.852 -0.526 -7.386 1.00 0.00 C ATOM 545 C ASN A 40 1.242 -1.118 -6.120 1.00 0.00 C ATOM 546 O ASN A 40 1.934 -1.756 -5.325 1.00 0.00 O ATOM 547 CB ASN A 40 3.367 -0.391 -7.222 1.00 0.00 C ATOM 548 CG ASN A 40 3.746 0.405 -5.988 1.00 0.00 C ATOM 549 OD1 ASN A 40 2.887 0.973 -5.314 1.00 0.00 O ATOM 550 ND2 ASN A 40 5.039 0.449 -5.687 1.00 0.00 N ATOM 0 H ASN A 40 1.441 1.493 -6.993 1.00 0.00 H new ATOM 0 HA ASN A 40 1.642 -1.199 -8.217 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.813 -1.384 -7.162 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.784 0.093 -8.105 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.355 0.969 -4.868 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.716 -0.037 -6.275 1.00 0.00 H new ATOM 557 N TYR A 41 -0.057 -0.903 -5.938 1.00 0.00 N ATOM 558 CA TYR A 41 -0.759 -1.415 -4.767 1.00 0.00 C ATOM 559 C TYR A 41 -0.738 -2.940 -4.741 1.00 0.00 C ATOM 560 O TYR A 41 -0.092 -3.548 -3.888 1.00 0.00 O ATOM 561 CB TYR A 41 -2.204 -0.914 -4.756 1.00 0.00 C ATOM 562 CG TYR A 41 -3.009 -1.414 -3.578 1.00 0.00 C ATOM 563 CD1 TYR A 41 -3.486 -2.718 -3.540 1.00 0.00 C ATOM 564 CD2 TYR A 41 -3.290 -0.582 -2.500 1.00 0.00 C ATOM 565 CE1 TYR A 41 -4.222 -3.179 -2.466 1.00 0.00 C ATOM 566 CE2 TYR A 41 -4.025 -1.035 -1.421 1.00 0.00 C ATOM 567 CZ TYR A 41 -4.488 -2.334 -1.408 1.00 0.00 C ATOM 568 OH TYR A 41 -5.220 -2.789 -0.336 1.00 0.00 O ATOM 0 H TYR A 41 -0.644 -0.378 -6.586 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.246 -1.049 -3.878 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.202 0.176 -4.747 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.694 -1.225 -5.679 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.278 -3.383 -4.365 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.928 0.435 -2.506 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.587 -4.195 -2.454 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -4.236 -0.375 -0.592 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.967 -2.178 -0.167 1.00 0.00 H new ATOM 578 N SER A 42 -1.448 -3.551 -5.685 1.00 0.00 N ATOM 579 CA SER A 42 -1.514 -5.005 -5.770 1.00 0.00 C ATOM 580 C SER A 42 -0.200 -5.579 -6.291 1.00 0.00 C ATOM 581 O SER A 42 0.356 -6.512 -5.713 1.00 0.00 O ATOM 582 CB SER A 42 -2.667 -5.433 -6.680 1.00 0.00 C ATOM 583 OG SER A 42 -2.359 -5.187 -8.041 1.00 0.00 O ATOM 0 H SER A 42 -1.985 -3.062 -6.401 1.00 0.00 H new ATOM 0 HA SER A 42 -1.689 -5.395 -4.767 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.874 -6.494 -6.536 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.572 -4.892 -6.405 1.00 0.00 H new ATOM 0 HG SER A 42 -3.110 -5.470 -8.603 1.00 0.00 H new ATOM 589 N SER A 43 0.291 -5.013 -7.390 1.00 0.00 N ATOM 590 CA SER A 43 1.537 -5.470 -7.994 1.00 0.00 C ATOM 591 C SER A 43 2.593 -5.735 -6.925 1.00 0.00 C ATOM 592 O SER A 43 3.489 -6.558 -7.111 1.00 0.00 O ATOM 593 CB SER A 43 2.054 -4.434 -8.993 1.00 0.00 C ATOM 594 OG SER A 43 3.366 -4.753 -9.425 1.00 0.00 O ATOM 0 H SER A 43 -0.155 -4.237 -7.880 1.00 0.00 H new ATOM 0 HA SER A 43 1.336 -6.403 -8.521 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.386 -4.388 -9.853 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.049 -3.446 -8.533 1.00 0.00 H new ATOM 0 HG SER A 43 3.673 -4.077 -10.064 1.00 0.00 H new ATOM 600 N VAL A 44 2.481 -5.031 -5.803 1.00 0.00 N ATOM 601 CA VAL A 44 3.424 -5.188 -4.703 1.00 0.00 C ATOM 602 C VAL A 44 2.810 -5.996 -3.565 1.00 0.00 C ATOM 603 O VAL A 44 3.392 -6.977 -3.101 1.00 0.00 O ATOM 604 CB VAL A 44 3.885 -3.824 -4.159 1.00 0.00 C ATOM 605 CG1 VAL A 44 4.836 -4.010 -2.986 1.00 0.00 C ATOM 606 CG2 VAL A 44 4.540 -3.004 -5.261 1.00 0.00 C ATOM 0 H VAL A 44 1.745 -4.346 -5.632 1.00 0.00 H new ATOM 0 HA VAL A 44 4.287 -5.722 -5.100 1.00 0.00 H new ATOM 0 HB VAL A 44 3.010 -3.280 -3.804 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.151 -3.035 -2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.329 -4.555 -2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.710 -4.574 -3.312 1.00 0.00 H new ATOM 0 HG21 VAL A 44 4.860 -2.043 -4.858 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.406 -3.541 -5.649 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.824 -2.840 -6.067 1.00 0.00 H new ATOM 616 N CYS A 45 1.630 -5.577 -3.118 1.00 0.00 N ATOM 617 CA CYS A 45 0.936 -6.261 -2.034 1.00 0.00 C ATOM 618 C CYS A 45 0.501 -7.659 -2.463 1.00 0.00 C ATOM 619 O CYS A 45 0.956 -8.658 -1.906 1.00 0.00 O ATOM 620 CB CYS A 45 -0.282 -5.449 -1.589 1.00 0.00 C ATOM 621 SG CYS A 45 0.126 -3.975 -0.602 1.00 0.00 S ATOM 0 H CYS A 45 1.135 -4.767 -3.490 1.00 0.00 H new ATOM 0 HA CYS A 45 1.627 -6.357 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.840 -5.138 -2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.941 -6.093 -1.006 1.00 0.00 H new ATOM 626 N GLN A 46 -0.380 -7.720 -3.455 1.00 0.00 N ATOM 627 CA GLN A 46 -0.876 -8.996 -3.958 1.00 0.00 C ATOM 628 C GLN A 46 0.259 -9.828 -4.547 1.00 0.00 C ATOM 629 O GLN A 46 0.289 -11.049 -4.397 1.00 0.00 O ATOM 630 CB GLN A 46 -1.958 -8.766 -5.015 1.00 0.00 C ATOM 631 CG GLN A 46 -3.349 -8.582 -4.432 1.00 0.00 C ATOM 632 CD GLN A 46 -4.432 -8.592 -5.493 1.00 0.00 C ATOM 633 OE1 GLN A 46 -4.297 -9.244 -6.529 1.00 0.00 O ATOM 634 NE2 GLN A 46 -5.516 -7.868 -5.239 1.00 0.00 N ATOM 0 H GLN A 46 -0.765 -6.902 -3.927 1.00 0.00 H new ATOM 0 HA GLN A 46 -1.307 -9.545 -3.121 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.700 -7.884 -5.602 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -1.970 -9.613 -5.701 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -3.545 -9.376 -3.711 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -3.389 -7.639 -3.887 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -5.586 -7.343 -4.367 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -6.279 -7.837 -5.916 1.00 0.00 H new ATOM 643 N GLY A 47 1.191 -9.157 -5.216 1.00 0.00 N ATOM 644 CA GLY A 47 2.315 -9.851 -5.819 1.00 0.00 C ATOM 645 C GLY A 47 1.915 -11.178 -6.434 1.00 0.00 C ATOM 646 O GLY A 47 0.939 -11.254 -7.179 1.00 0.00 O ATOM 0 H GLY A 47 1.188 -8.146 -5.352 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.760 -9.218 -6.587 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.081 -10.021 -5.063 1.00 0.00 H new