USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=9 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 Single : A 9 THR OG1 : rot -28:sc= 0.0681 USER MOD Single : A 11 ASN : amide:sc= -0.0583 K(o=-0.058,f=-0.63) USER MOD Single : A 12 LYS NZ :NH3+ -158:sc= 1.1 (180deg=0.785) 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 119:sc= 1.04 USER MOD Single : A 28 SER OG : rot -109:sc= 0.709 USER MOD Single : A 32 LYS NZ :NH3+ -105:sc= 0.863 (180deg=-0.63) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 40 ASN : amide:sc= -0.457 K(o=-0.46,f=-5.1!) USER MOD Single : A 41 TYR OH : rot -146:sc= -0.393 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 120:sc= -0.195 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N THR A 9 4.363 4.795 -2.823 1.00 0.00 N ATOM 91 CA THR A 9 4.553 3.442 -3.329 1.00 0.00 C ATOM 92 C THR A 9 4.151 2.404 -2.288 1.00 0.00 C ATOM 93 O THR A 9 4.542 2.493 -1.124 1.00 0.00 O ATOM 94 CB THR A 9 6.017 3.198 -3.742 1.00 0.00 C ATOM 95 OG1 THR A 9 6.884 3.408 -2.622 1.00 0.00 O ATOM 96 CG2 THR A 9 6.418 4.122 -4.882 1.00 0.00 C ATOM 0 HA THR A 9 3.913 3.339 -4.206 1.00 0.00 H new ATOM 0 HB THR A 9 6.109 2.167 -4.082 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.476 4.056 -2.010 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.456 3.932 -5.157 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.775 3.938 -5.743 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.311 5.159 -4.564 1.00 0.00 H new ATOM 104 N CYS A 10 3.369 1.418 -2.714 1.00 0.00 N ATOM 105 CA CYS A 10 2.914 0.361 -1.819 1.00 0.00 C ATOM 106 C CYS A 10 4.029 -0.645 -1.552 1.00 0.00 C ATOM 107 O CYS A 10 4.774 -1.016 -2.459 1.00 0.00 O ATOM 108 CB CYS A 10 1.699 -0.354 -2.416 1.00 0.00 C ATOM 109 SG CYS A 10 0.132 0.554 -2.223 1.00 0.00 S ATOM 0 H CYS A 10 3.037 1.329 -3.674 1.00 0.00 H new ATOM 0 HA CYS A 10 2.629 0.820 -0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.878 -0.527 -3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.600 -1.332 -1.946 1.00 0.00 H new ATOM 114 N ASN A 11 4.139 -1.081 -0.302 1.00 0.00 N ATOM 115 CA ASN A 11 5.164 -2.044 0.085 1.00 0.00 C ATOM 116 C ASN A 11 4.569 -3.160 0.937 1.00 0.00 C ATOM 117 O ASN A 11 3.534 -2.981 1.580 1.00 0.00 O ATOM 118 CB ASN A 11 6.287 -1.343 0.852 1.00 0.00 C ATOM 119 CG ASN A 11 7.307 -0.705 -0.071 1.00 0.00 C ATOM 120 OD1 ASN A 11 7.719 -1.300 -1.066 1.00 0.00 O ATOM 121 ND2 ASN A 11 7.719 0.515 0.258 1.00 0.00 N ATOM 0 H ASN A 11 3.531 -0.783 0.461 1.00 0.00 H new ATOM 0 HA ASN A 11 5.574 -2.486 -0.823 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.858 -0.578 1.500 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.787 -2.064 1.498 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.404 0.996 -0.324 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.350 0.970 1.093 1.00 0.00 H new ATOM 128 N LYS A 12 5.231 -4.312 0.940 1.00 0.00 N ATOM 129 CA LYS A 12 4.769 -5.457 1.715 1.00 0.00 C ATOM 130 C LYS A 12 4.220 -5.014 3.067 1.00 0.00 C ATOM 131 O LYS A 12 3.042 -5.213 3.366 1.00 0.00 O ATOM 132 CB LYS A 12 5.912 -6.455 1.919 1.00 0.00 C ATOM 133 CG LYS A 12 6.295 -7.208 0.656 1.00 0.00 C ATOM 134 CD LYS A 12 5.485 -8.484 0.501 1.00 0.00 C ATOM 135 CE LYS A 12 4.064 -8.191 0.045 1.00 0.00 C ATOM 136 NZ LYS A 12 3.446 -9.363 -0.634 1.00 0.00 N ATOM 0 H LYS A 12 6.089 -4.477 0.414 1.00 0.00 H new ATOM 0 HA LYS A 12 3.967 -5.941 1.158 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.786 -5.922 2.293 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.624 -7.173 2.687 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.137 -6.568 -0.212 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.357 -7.451 0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.972 -9.140 -0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.460 -9.018 1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.458 -7.909 0.906 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.069 -7.339 -0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.666 -9.041 -1.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.162 -9.845 -1.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.078 -10.023 0.080 1.00 0.00 H new ATOM 150 N PHE A 13 5.081 -4.412 3.882 1.00 0.00 N ATOM 151 CA PHE A 13 4.682 -3.939 5.202 1.00 0.00 C ATOM 152 C PHE A 13 3.415 -3.094 5.117 1.00 0.00 C ATOM 153 O PHE A 13 2.431 -3.357 5.809 1.00 0.00 O ATOM 154 CB PHE A 13 5.810 -3.126 5.838 1.00 0.00 C ATOM 155 CG PHE A 13 6.806 -3.965 6.587 1.00 0.00 C ATOM 156 CD1 PHE A 13 6.612 -4.263 7.927 1.00 0.00 C ATOM 157 CD2 PHE A 13 7.935 -4.455 5.952 1.00 0.00 C ATOM 158 CE1 PHE A 13 7.526 -5.034 8.618 1.00 0.00 C ATOM 159 CE2 PHE A 13 8.853 -5.227 6.639 1.00 0.00 C ATOM 160 CZ PHE A 13 8.648 -5.518 7.973 1.00 0.00 C ATOM 0 H PHE A 13 6.060 -4.241 3.651 1.00 0.00 H new ATOM 0 HA PHE A 13 4.475 -4.809 5.825 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.330 -2.569 5.058 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.379 -2.393 6.520 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.736 -3.888 8.436 1.00 0.00 H new ATOM 0 HD2 PHE A 13 8.100 -4.231 4.908 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.364 -5.258 9.662 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.730 -5.602 6.133 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.363 -6.123 8.511 1.00 0.00 H new ATOM 170 N ARG A 14 3.446 -2.075 4.264 1.00 0.00 N ATOM 171 CA ARG A 14 2.302 -1.189 4.089 1.00 0.00 C ATOM 172 C ARG A 14 1.015 -1.990 3.921 1.00 0.00 C ATOM 173 O ARG A 14 0.042 -1.783 4.648 1.00 0.00 O ATOM 174 CB ARG A 14 2.513 -0.282 2.876 1.00 0.00 C ATOM 175 CG ARG A 14 3.810 0.508 2.923 1.00 0.00 C ATOM 176 CD ARG A 14 3.620 1.852 3.608 1.00 0.00 C ATOM 177 NE ARG A 14 4.526 2.869 3.080 1.00 0.00 N ATOM 178 CZ ARG A 14 4.904 3.943 3.765 1.00 0.00 C ATOM 179 NH1 ARG A 14 4.457 4.138 4.997 1.00 0.00 N ATOM 180 NH2 ARG A 14 5.732 4.823 3.216 1.00 0.00 N ATOM 0 H ARG A 14 4.252 -1.843 3.683 1.00 0.00 H new ATOM 0 HA ARG A 14 2.212 -0.572 4.983 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.501 -0.891 1.972 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.677 0.413 2.803 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.569 -0.068 3.453 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.179 0.664 1.909 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.589 2.182 3.478 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.786 1.739 4.679 1.00 0.00 H new ATOM 0 HE ARG A 14 4.888 2.748 2.134 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.821 3.463 5.422 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.749 4.963 5.521 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.078 4.675 2.268 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.022 5.647 3.742 1.00 0.00 H new ATOM 194 N CYS A 15 1.014 -2.904 2.957 1.00 0.00 N ATOM 195 CA CYS A 15 -0.153 -3.737 2.691 1.00 0.00 C ATOM 196 C CYS A 15 -0.908 -4.042 3.982 1.00 0.00 C ATOM 197 O CYS A 15 -0.513 -4.915 4.753 1.00 0.00 O ATOM 198 CB CYS A 15 0.269 -5.041 2.014 1.00 0.00 C ATOM 199 SG CYS A 15 1.297 -4.810 0.529 1.00 0.00 S ATOM 0 H CYS A 15 1.810 -3.087 2.346 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.817 -3.188 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.819 -5.649 2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.625 -5.601 1.740 1.00 0.00 H new ATOM 204 N GLY A 16 -1.998 -3.315 4.209 1.00 0.00 N ATOM 205 CA GLY A 16 -2.792 -3.523 5.407 1.00 0.00 C ATOM 206 C GLY A 16 -2.617 -2.408 6.419 1.00 0.00 C ATOM 207 O GLY A 16 -2.438 -2.664 7.609 1.00 0.00 O ATOM 0 H GLY A 16 -2.345 -2.586 3.586 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.844 -3.599 5.133 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.512 -4.472 5.864 1.00 0.00 H new ATOM 211 N GLU A 17 -2.666 -1.167 5.944 1.00 0.00 N ATOM 212 CA GLU A 17 -2.509 -0.009 6.817 1.00 0.00 C ATOM 213 C GLU A 17 -3.811 0.780 6.915 1.00 0.00 C ATOM 214 O GLU A 17 -4.591 0.834 5.963 1.00 0.00 O ATOM 215 CB GLU A 17 -1.389 0.897 6.302 1.00 0.00 C ATOM 216 CG GLU A 17 -1.696 1.543 4.962 1.00 0.00 C ATOM 217 CD GLU A 17 -0.526 2.338 4.416 1.00 0.00 C ATOM 218 OE1 GLU A 17 -0.290 3.461 4.911 1.00 0.00 O ATOM 219 OE2 GLU A 17 0.153 1.839 3.495 1.00 0.00 O ATOM 0 H GLU A 17 -2.813 -0.938 4.961 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.247 -0.369 7.812 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.198 1.679 7.037 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.473 0.313 6.213 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.971 0.770 4.245 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.559 2.200 5.069 1.00 0.00 H new ATOM 226 N LYS A 18 -4.042 1.389 8.073 1.00 0.00 N ATOM 227 CA LYS A 18 -5.249 2.176 8.297 1.00 0.00 C ATOM 228 C LYS A 18 -5.587 3.016 7.070 1.00 0.00 C ATOM 229 O LYS A 18 -4.708 3.349 6.273 1.00 0.00 O ATOM 230 CB LYS A 18 -5.073 3.081 9.517 1.00 0.00 C ATOM 231 CG LYS A 18 -4.075 4.206 9.300 1.00 0.00 C ATOM 232 CD LYS A 18 -2.668 3.785 9.689 1.00 0.00 C ATOM 233 CE LYS A 18 -1.655 4.880 9.389 1.00 0.00 C ATOM 234 NZ LYS A 18 -1.479 5.804 10.544 1.00 0.00 N ATOM 0 H LYS A 18 -3.409 1.353 8.872 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.073 1.487 8.480 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.039 3.510 9.783 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.748 2.476 10.364 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.089 4.509 8.253 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.371 5.075 9.887 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.640 3.543 10.752 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.396 2.878 9.149 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.696 4.428 9.136 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.980 5.447 8.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.781 6.536 10.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.389 6.255 10.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.144 5.268 11.370 1.00 0.00 H new ATOM 248 N ARG A 19 -6.862 3.359 6.925 1.00 0.00 N ATOM 249 CA ARG A 19 -7.314 4.162 5.795 1.00 0.00 C ATOM 250 C ARG A 19 -6.784 5.590 5.897 1.00 0.00 C ATOM 251 O ARG A 19 -7.086 6.309 6.850 1.00 0.00 O ATOM 252 CB ARG A 19 -8.842 4.178 5.732 1.00 0.00 C ATOM 253 CG ARG A 19 -9.503 4.565 7.045 1.00 0.00 C ATOM 254 CD ARG A 19 -10.991 4.822 6.866 1.00 0.00 C ATOM 255 NE ARG A 19 -11.628 5.240 8.111 1.00 0.00 N ATOM 256 CZ ARG A 19 -11.609 6.489 8.563 1.00 0.00 C ATOM 257 NH1 ARG A 19 -10.989 7.437 7.875 1.00 0.00 N ATOM 258 NH2 ARG A 19 -12.212 6.791 9.706 1.00 0.00 N ATOM 0 H ARG A 19 -7.601 3.093 7.576 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.924 3.711 4.882 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.158 4.876 4.957 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.195 3.191 5.435 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.355 3.770 7.776 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.024 5.459 7.445 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.137 5.591 6.108 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.474 3.916 6.498 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.114 4.534 8.664 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.525 7.208 6.996 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.976 8.395 8.225 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.690 6.064 10.238 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.197 7.750 10.053 1.00 0.00 H new ATOM 272 N LEU A 20 -5.994 5.994 4.909 1.00 0.00 N ATOM 273 CA LEU A 20 -5.421 7.335 4.886 1.00 0.00 C ATOM 274 C LEU A 20 -6.415 8.342 4.316 1.00 0.00 C ATOM 275 O LEU A 20 -7.315 7.981 3.556 1.00 0.00 O ATOM 276 CB LEU A 20 -4.133 7.348 4.061 1.00 0.00 C ATOM 277 CG LEU A 20 -2.842 7.062 4.827 1.00 0.00 C ATOM 278 CD1 LEU A 20 -2.624 8.104 5.913 1.00 0.00 C ATOM 279 CD2 LEU A 20 -2.876 5.664 5.426 1.00 0.00 C ATOM 0 H LEU A 20 -5.735 5.412 4.113 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.190 7.622 5.912 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.229 6.612 3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.040 8.324 3.585 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.008 7.116 4.128 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.700 7.884 6.448 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.554 9.093 5.460 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.461 8.083 6.611 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.949 5.478 5.968 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.719 5.582 6.112 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.984 4.929 4.628 1.00 0.00 H new ATOM 291 N THR A 21 -6.245 9.608 4.684 1.00 0.00 N ATOM 292 CA THR A 21 -7.126 10.667 4.209 1.00 0.00 C ATOM 293 C THR A 21 -6.869 10.978 2.739 1.00 0.00 C ATOM 294 O THR A 21 -6.006 10.367 2.107 1.00 0.00 O ATOM 295 CB THR A 21 -6.950 11.957 5.032 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.591 12.402 4.962 1.00 0.00 O ATOM 297 CG2 THR A 21 -7.338 11.728 6.485 1.00 0.00 C ATOM 0 H THR A 21 -5.505 9.925 5.310 1.00 0.00 H new ATOM 0 HA THR A 21 -8.147 10.305 4.329 1.00 0.00 H new ATOM 0 HB THR A 21 -7.604 12.721 4.612 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.488 13.223 5.486 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.206 12.653 7.047 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.381 11.417 6.538 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.705 10.950 6.912 1.00 0.00 H new ATOM 305 N ARG A 22 -7.621 11.931 2.199 1.00 0.00 N ATOM 306 CA ARG A 22 -7.474 12.322 0.803 1.00 0.00 C ATOM 307 C ARG A 22 -6.004 12.329 0.392 1.00 0.00 C ATOM 308 O ARG A 22 -5.279 13.288 0.660 1.00 0.00 O ATOM 309 CB ARG A 22 -8.087 13.705 0.571 1.00 0.00 C ATOM 310 CG ARG A 22 -9.553 13.662 0.172 1.00 0.00 C ATOM 311 CD ARG A 22 -10.456 13.521 1.387 1.00 0.00 C ATOM 312 NE ARG A 22 -10.652 14.795 2.073 1.00 0.00 N ATOM 313 CZ ARG A 22 -10.992 14.896 3.354 1.00 0.00 C ATOM 314 NH1 ARG A 22 -11.171 13.803 4.082 1.00 0.00 N ATOM 315 NH2 ARG A 22 -11.152 16.091 3.908 1.00 0.00 N ATOM 0 H ARG A 22 -8.339 12.447 2.708 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.001 11.591 0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.984 14.296 1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.522 14.218 -0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.811 14.572 -0.371 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.722 12.827 -0.508 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.422 13.124 1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.022 12.799 2.079 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.521 15.655 1.540 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.048 12.883 3.659 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.432 13.882 5.065 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.014 16.934 3.351 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.413 16.167 4.891 1.00 0.00 H new ATOM 329 N SER A 23 -5.571 11.255 -0.259 1.00 0.00 N ATOM 330 CA SER A 23 -4.187 11.135 -0.703 1.00 0.00 C ATOM 331 C SER A 23 -4.117 10.566 -2.116 1.00 0.00 C ATOM 332 O SER A 23 -5.063 9.937 -2.592 1.00 0.00 O ATOM 333 CB SER A 23 -3.396 10.245 0.258 1.00 0.00 C ATOM 334 OG SER A 23 -3.682 8.875 0.035 1.00 0.00 O ATOM 0 H SER A 23 -6.159 10.454 -0.491 1.00 0.00 H new ATOM 0 HA SER A 23 -3.746 12.132 -0.710 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.328 10.423 0.128 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.640 10.508 1.287 1.00 0.00 H new ATOM 0 HG SER A 23 -2.860 8.406 -0.220 1.00 0.00 H new ATOM 340 N LEU A 24 -2.990 10.792 -2.782 1.00 0.00 N ATOM 341 CA LEU A 24 -2.795 10.301 -4.143 1.00 0.00 C ATOM 342 C LEU A 24 -3.121 8.815 -4.239 1.00 0.00 C ATOM 343 O LEU A 24 -3.621 8.342 -5.260 1.00 0.00 O ATOM 344 CB LEU A 24 -1.354 10.548 -4.593 1.00 0.00 C ATOM 345 CG LEU A 24 -0.839 11.980 -4.441 1.00 0.00 C ATOM 346 CD1 LEU A 24 0.641 12.055 -4.785 1.00 0.00 C ATOM 347 CD2 LEU A 24 -1.642 12.930 -5.319 1.00 0.00 C ATOM 0 H LEU A 24 -2.198 11.311 -2.403 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.474 10.846 -4.799 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.699 9.886 -4.027 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.268 10.262 -5.641 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.964 12.283 -3.402 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.989 13.081 -4.671 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.204 11.404 -4.115 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.792 11.733 -5.815 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.263 13.945 -5.199 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.548 12.628 -6.362 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.691 12.898 -5.025 1.00 0.00 H new ATOM 359 N CYS A 25 -2.839 8.082 -3.166 1.00 0.00 N ATOM 360 CA CYS A 25 -3.104 6.649 -3.127 1.00 0.00 C ATOM 361 C CYS A 25 -3.106 6.136 -1.690 1.00 0.00 C ATOM 362 O CYS A 25 -2.639 6.815 -0.777 1.00 0.00 O ATOM 363 CB CYS A 25 -2.058 5.893 -3.949 1.00 0.00 C ATOM 364 SG CYS A 25 -0.532 5.504 -3.034 1.00 0.00 S ATOM 0 H CYS A 25 -2.427 8.458 -2.312 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.090 6.475 -3.558 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.498 4.964 -4.311 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.802 6.488 -4.826 1.00 0.00 H new ATOM 369 N ALA A 26 -3.635 4.931 -1.499 1.00 0.00 N ATOM 370 CA ALA A 26 -3.696 4.325 -0.176 1.00 0.00 C ATOM 371 C ALA A 26 -3.547 2.809 -0.257 1.00 0.00 C ATOM 372 O ALA A 26 -4.243 2.148 -1.028 1.00 0.00 O ATOM 373 CB ALA A 26 -5.002 4.691 0.514 1.00 0.00 C ATOM 0 H ALA A 26 -4.027 4.356 -2.245 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.865 4.715 0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.033 4.231 1.502 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.068 5.774 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.841 4.330 -0.081 1.00 0.00 H new ATOM 379 N CYS A 27 -2.634 2.265 0.541 1.00 0.00 N ATOM 380 CA CYS A 27 -2.393 0.827 0.557 1.00 0.00 C ATOM 381 C CYS A 27 -3.160 0.160 1.695 1.00 0.00 C ATOM 382 O CYS A 27 -2.630 -0.705 2.391 1.00 0.00 O ATOM 383 CB CYS A 27 -0.896 0.543 0.702 1.00 0.00 C ATOM 384 SG CYS A 27 0.154 1.483 -0.452 1.00 0.00 S ATOM 0 H CYS A 27 -2.049 2.798 1.185 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.746 0.413 -0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.591 0.772 1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.723 -0.522 0.549 1.00 0.00 H new ATOM 389 N SER A 28 -4.413 0.568 1.875 1.00 0.00 N ATOM 390 CA SER A 28 -5.253 0.012 2.929 1.00 0.00 C ATOM 391 C SER A 28 -6.184 -1.061 2.373 1.00 0.00 C ATOM 392 O SER A 28 -6.175 -1.346 1.175 1.00 0.00 O ATOM 393 CB SER A 28 -6.072 1.120 3.594 1.00 0.00 C ATOM 394 OG SER A 28 -5.334 2.327 3.667 1.00 0.00 O ATOM 0 H SER A 28 -4.868 1.281 1.305 1.00 0.00 H new ATOM 0 HA SER A 28 -4.603 -0.447 3.674 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.990 1.285 3.031 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.365 0.808 4.597 1.00 0.00 H new ATOM 0 HG SER A 28 -5.079 2.499 4.598 1.00 0.00 H new ATOM 400 N ASP A 29 -6.987 -1.651 3.251 1.00 0.00 N ATOM 401 CA ASP A 29 -7.926 -2.693 2.849 1.00 0.00 C ATOM 402 C ASP A 29 -9.308 -2.104 2.583 1.00 0.00 C ATOM 403 O ASP A 29 -10.324 -2.774 2.767 1.00 0.00 O ATOM 404 CB ASP A 29 -8.016 -3.772 3.928 1.00 0.00 C ATOM 405 CG ASP A 29 -6.866 -4.758 3.858 1.00 0.00 C ATOM 406 OD1 ASP A 29 -5.806 -4.394 3.309 1.00 0.00 O ATOM 407 OD2 ASP A 29 -7.027 -5.894 4.353 1.00 0.00 O ATOM 0 H ASP A 29 -7.007 -1.426 4.246 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.559 -3.144 1.927 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -8.026 -3.300 4.910 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -8.958 -4.309 3.823 1.00 0.00 H new ATOM 412 N ASP A 30 -9.338 -0.849 2.150 1.00 0.00 N ATOM 413 CA ASP A 30 -10.596 -0.170 1.859 1.00 0.00 C ATOM 414 C ASP A 30 -10.553 0.485 0.482 1.00 0.00 C ATOM 415 O ASP A 30 -11.570 0.568 -0.209 1.00 0.00 O ATOM 416 CB ASP A 30 -10.892 0.881 2.929 1.00 0.00 C ATOM 417 CG ASP A 30 -11.270 0.262 4.260 1.00 0.00 C ATOM 418 OD1 ASP A 30 -10.886 -0.901 4.504 1.00 0.00 O ATOM 419 OD2 ASP A 30 -11.949 0.942 5.058 1.00 0.00 O ATOM 0 H ASP A 30 -8.506 -0.281 1.993 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.392 -0.914 1.863 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.016 1.516 3.063 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.703 1.524 2.588 1.00 0.00 H new ATOM 424 N CYS A 31 -9.372 0.950 0.090 1.00 0.00 N ATOM 425 CA CYS A 31 -9.197 1.600 -1.204 1.00 0.00 C ATOM 426 C CYS A 31 -9.969 0.862 -2.293 1.00 0.00 C ATOM 427 O CYS A 31 -10.532 1.478 -3.198 1.00 0.00 O ATOM 428 CB CYS A 31 -7.712 1.662 -1.569 1.00 0.00 C ATOM 429 SG CYS A 31 -7.044 0.103 -2.235 1.00 0.00 S ATOM 0 H CYS A 31 -8.521 0.889 0.650 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.590 2.614 -1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.562 2.452 -2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.142 1.940 -0.682 1.00 0.00 H new ATOM 434 N LYS A 32 -9.992 -0.464 -2.199 1.00 0.00 N ATOM 435 CA LYS A 32 -10.697 -1.288 -3.174 1.00 0.00 C ATOM 436 C LYS A 32 -12.070 -0.703 -3.490 1.00 0.00 C ATOM 437 O LYS A 32 -12.483 -0.657 -4.650 1.00 0.00 O ATOM 438 CB LYS A 32 -10.850 -2.718 -2.649 1.00 0.00 C ATOM 439 CG LYS A 32 -9.698 -3.631 -3.029 1.00 0.00 C ATOM 440 CD LYS A 32 -8.434 -3.288 -2.258 1.00 0.00 C ATOM 441 CE LYS A 32 -7.221 -4.011 -2.822 1.00 0.00 C ATOM 442 NZ LYS A 32 -6.869 -3.525 -4.184 1.00 0.00 N ATOM 0 H LYS A 32 -9.530 -0.991 -1.457 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.108 -1.305 -4.091 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.938 -2.690 -1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -11.779 -3.140 -3.033 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.974 -4.667 -2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.506 -3.549 -4.099 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.266 -2.212 -2.294 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.563 -3.556 -1.209 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.371 -3.869 -2.155 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.421 -5.082 -2.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.161 -4.230 -4.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.359 -2.626 -4.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.841 -3.378 -4.245 1.00 0.00 H new ATOM 456 N ASP A 33 -12.771 -0.256 -2.455 1.00 0.00 N ATOM 457 CA ASP A 33 -14.095 0.329 -2.623 1.00 0.00 C ATOM 458 C ASP A 33 -14.014 1.650 -3.383 1.00 0.00 C ATOM 459 O ASP A 33 -14.592 1.792 -4.460 1.00 0.00 O ATOM 460 CB ASP A 33 -14.755 0.551 -1.261 1.00 0.00 C ATOM 461 CG ASP A 33 -14.909 -0.736 -0.476 1.00 0.00 C ATOM 462 OD1 ASP A 33 -15.042 -1.805 -1.109 1.00 0.00 O ATOM 463 OD2 ASP A 33 -14.899 -0.676 0.772 1.00 0.00 O ATOM 0 H ASP A 33 -12.444 -0.288 -1.489 1.00 0.00 H new ATOM 0 HA ASP A 33 -14.701 -0.367 -3.203 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -14.159 1.257 -0.682 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -15.736 1.005 -1.405 1.00 0.00 H new ATOM 468 N GLN A 34 -13.294 2.611 -2.815 1.00 0.00 N ATOM 469 CA GLN A 34 -13.139 3.920 -3.439 1.00 0.00 C ATOM 470 C GLN A 34 -12.523 3.790 -4.828 1.00 0.00 C ATOM 471 O GLN A 34 -13.149 4.135 -5.830 1.00 0.00 O ATOM 472 CB GLN A 34 -12.269 4.825 -2.565 1.00 0.00 C ATOM 473 CG GLN A 34 -12.928 5.223 -1.255 1.00 0.00 C ATOM 474 CD GLN A 34 -12.433 6.557 -0.734 1.00 0.00 C ATOM 475 OE1 GLN A 34 -11.245 6.869 -0.822 1.00 0.00 O ATOM 476 NE2 GLN A 34 -13.344 7.355 -0.186 1.00 0.00 N ATOM 0 H GLN A 34 -12.809 2.508 -1.924 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.128 4.367 -3.540 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.331 4.314 -2.349 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -12.020 5.726 -3.125 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.008 5.270 -1.396 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.737 4.452 -0.508 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.318 7.057 -0.134 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.069 8.266 0.182 1.00 0.00 H new ATOM 485 N GLY A 35 -11.292 3.291 -4.882 1.00 0.00 N ATOM 486 CA GLY A 35 -10.613 3.126 -6.154 1.00 0.00 C ATOM 487 C GLY A 35 -9.385 4.007 -6.273 1.00 0.00 C ATOM 488 O GLY A 35 -9.019 4.427 -7.371 1.00 0.00 O ATOM 0 H GLY A 35 -10.753 2.998 -4.067 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -10.321 2.083 -6.274 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -11.304 3.359 -6.964 1.00 0.00 H new ATOM 492 N ASP A 36 -8.749 4.289 -5.142 1.00 0.00 N ATOM 493 CA ASP A 36 -7.555 5.126 -5.125 1.00 0.00 C ATOM 494 C ASP A 36 -6.342 4.335 -4.644 1.00 0.00 C ATOM 495 O ASP A 36 -5.514 4.845 -3.890 1.00 0.00 O ATOM 496 CB ASP A 36 -7.773 6.345 -4.226 1.00 0.00 C ATOM 497 CG ASP A 36 -9.012 7.131 -4.608 1.00 0.00 C ATOM 498 OD1 ASP A 36 -10.107 6.532 -4.645 1.00 0.00 O ATOM 499 OD2 ASP A 36 -8.886 8.345 -4.870 1.00 0.00 O ATOM 0 H ASP A 36 -9.040 3.950 -4.225 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.365 5.464 -6.144 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.859 6.018 -3.190 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.901 6.996 -4.284 1.00 0.00 H new ATOM 504 N CYS A 37 -6.246 3.085 -5.084 1.00 0.00 N ATOM 505 CA CYS A 37 -5.136 2.222 -4.699 1.00 0.00 C ATOM 506 C CYS A 37 -3.896 2.524 -5.534 1.00 0.00 C ATOM 507 O CYS A 37 -3.952 2.545 -6.764 1.00 0.00 O ATOM 508 CB CYS A 37 -5.527 0.751 -4.860 1.00 0.00 C ATOM 509 SG CYS A 37 -7.182 0.347 -4.216 1.00 0.00 S ATOM 0 H CYS A 37 -6.924 2.647 -5.708 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.903 2.417 -3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.486 0.489 -5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.789 0.132 -4.350 1.00 0.00 H new ATOM 514 N CYS A 38 -2.777 2.758 -4.857 1.00 0.00 N ATOM 515 CA CYS A 38 -1.521 3.059 -5.535 1.00 0.00 C ATOM 516 C CYS A 38 -1.360 2.204 -6.788 1.00 0.00 C ATOM 517 O CYS A 38 -1.656 1.008 -6.778 1.00 0.00 O ATOM 518 CB CYS A 38 -0.340 2.829 -4.592 1.00 0.00 C ATOM 519 SG CYS A 38 -0.588 3.492 -2.913 1.00 0.00 S ATOM 0 H CYS A 38 -2.714 2.745 -3.839 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.540 4.107 -5.832 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.147 1.758 -4.523 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.550 3.286 -5.024 1.00 0.00 H new ATOM 524 N ILE A 39 -0.889 2.823 -7.864 1.00 0.00 N ATOM 525 CA ILE A 39 -0.687 2.118 -9.124 1.00 0.00 C ATOM 526 C ILE A 39 0.011 0.782 -8.900 1.00 0.00 C ATOM 527 O ILE A 39 -0.320 -0.218 -9.537 1.00 0.00 O ATOM 528 CB ILE A 39 0.141 2.959 -10.114 1.00 0.00 C ATOM 529 CG1 ILE A 39 0.308 2.211 -11.438 1.00 0.00 C ATOM 530 CG2 ILE A 39 1.499 3.296 -9.515 1.00 0.00 C ATOM 531 CD1 ILE A 39 -0.972 2.104 -12.236 1.00 0.00 C ATOM 0 H ILE A 39 -0.640 3.812 -7.889 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.675 1.942 -9.549 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.390 3.890 -10.310 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.061 2.719 -12.041 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.685 1.209 -11.235 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.073 3.890 -10.226 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.360 3.864 -8.595 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.038 2.375 -9.294 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.779 1.562 -13.162 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.721 1.570 -11.652 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.339 3.103 -12.470 1.00 0.00 H new ATOM 543 N ASN A 40 0.980 0.772 -7.991 1.00 0.00 N ATOM 544 CA ASN A 40 1.726 -0.443 -7.681 1.00 0.00 C ATOM 545 C ASN A 40 1.253 -1.051 -6.364 1.00 0.00 C ATOM 546 O ASN A 40 2.062 -1.473 -5.537 1.00 0.00 O ATOM 547 CB ASN A 40 3.225 -0.142 -7.608 1.00 0.00 C ATOM 548 CG ASN A 40 3.548 0.941 -6.596 1.00 0.00 C ATOM 549 OD1 ASN A 40 2.970 2.027 -6.626 1.00 0.00 O ATOM 550 ND2 ASN A 40 4.475 0.647 -5.692 1.00 0.00 N ATOM 0 H ASN A 40 1.267 1.591 -7.456 1.00 0.00 H new ATOM 0 HA ASN A 40 1.546 -1.164 -8.479 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.763 -1.053 -7.346 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.579 0.166 -8.592 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.734 1.335 -4.985 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.928 -0.267 -5.705 1.00 0.00 H new ATOM 557 N TYR A 41 -0.061 -1.092 -6.176 1.00 0.00 N ATOM 558 CA TYR A 41 -0.642 -1.647 -4.959 1.00 0.00 C ATOM 559 C TYR A 41 -0.605 -3.172 -4.984 1.00 0.00 C ATOM 560 O TYR A 41 -0.054 -3.805 -4.084 1.00 0.00 O ATOM 561 CB TYR A 41 -2.084 -1.164 -4.791 1.00 0.00 C ATOM 562 CG TYR A 41 -2.820 -1.837 -3.656 1.00 0.00 C ATOM 563 CD1 TYR A 41 -3.440 -3.067 -3.835 1.00 0.00 C ATOM 564 CD2 TYR A 41 -2.894 -1.243 -2.401 1.00 0.00 C ATOM 565 CE1 TYR A 41 -4.115 -3.686 -2.800 1.00 0.00 C ATOM 566 CE2 TYR A 41 -3.565 -1.855 -1.359 1.00 0.00 C ATOM 567 CZ TYR A 41 -4.174 -3.076 -1.565 1.00 0.00 C ATOM 568 OH TYR A 41 -4.843 -3.689 -0.530 1.00 0.00 O ATOM 0 H TYR A 41 -0.744 -0.748 -6.851 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.049 -1.301 -4.113 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.080 -0.087 -4.622 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.627 -1.339 -5.720 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.394 -3.548 -4.801 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.419 -0.287 -2.238 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.593 -4.641 -2.958 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.612 -1.381 -0.390 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.260 -3.008 0.039 1.00 0.00 H new ATOM 578 N SER A 42 -1.195 -3.755 -6.022 1.00 0.00 N ATOM 579 CA SER A 42 -1.234 -5.206 -6.164 1.00 0.00 C ATOM 580 C SER A 42 0.136 -5.749 -6.563 1.00 0.00 C ATOM 581 O SER A 42 0.585 -6.771 -6.045 1.00 0.00 O ATOM 582 CB SER A 42 -2.279 -5.610 -7.206 1.00 0.00 C ATOM 583 OG SER A 42 -3.549 -5.065 -6.892 1.00 0.00 O ATOM 0 H SER A 42 -1.653 -3.245 -6.777 1.00 0.00 H new ATOM 0 HA SER A 42 -1.509 -5.634 -5.200 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.966 -5.266 -8.192 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.348 -6.697 -7.254 1.00 0.00 H new ATOM 0 HG SER A 42 -4.199 -5.336 -7.574 1.00 0.00 H new ATOM 589 N SER A 43 0.793 -5.057 -7.489 1.00 0.00 N ATOM 590 CA SER A 43 2.108 -5.470 -7.961 1.00 0.00 C ATOM 591 C SER A 43 3.049 -5.734 -6.789 1.00 0.00 C ATOM 592 O SER A 43 3.879 -6.642 -6.835 1.00 0.00 O ATOM 593 CB SER A 43 2.704 -4.400 -8.876 1.00 0.00 C ATOM 594 OG SER A 43 2.990 -3.214 -8.156 1.00 0.00 O ATOM 0 H SER A 43 0.435 -4.208 -7.927 1.00 0.00 H new ATOM 0 HA SER A 43 1.989 -6.395 -8.525 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.617 -4.778 -9.337 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.007 -4.179 -9.684 1.00 0.00 H new ATOM 0 HG SER A 43 3.948 -3.017 -8.217 1.00 0.00 H new ATOM 600 N VAL A 44 2.911 -4.933 -5.736 1.00 0.00 N ATOM 601 CA VAL A 44 3.747 -5.079 -4.551 1.00 0.00 C ATOM 602 C VAL A 44 3.075 -5.970 -3.510 1.00 0.00 C ATOM 603 O VAL A 44 3.706 -6.856 -2.935 1.00 0.00 O ATOM 604 CB VAL A 44 4.060 -3.713 -3.913 1.00 0.00 C ATOM 605 CG1 VAL A 44 4.798 -3.894 -2.596 1.00 0.00 C ATOM 606 CG2 VAL A 44 4.869 -2.851 -4.872 1.00 0.00 C ATOM 0 H VAL A 44 2.228 -4.177 -5.680 1.00 0.00 H new ATOM 0 HA VAL A 44 4.678 -5.543 -4.877 1.00 0.00 H new ATOM 0 HB VAL A 44 3.119 -3.204 -3.707 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.010 -2.918 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.179 -4.471 -1.909 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.734 -4.423 -2.773 1.00 0.00 H new ATOM 0 HG21 VAL A 44 5.082 -1.889 -4.406 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.806 -3.354 -5.111 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.299 -2.692 -5.787 1.00 0.00 H new ATOM 616 N CYS A 45 1.789 -5.729 -3.276 1.00 0.00 N ATOM 617 CA CYS A 45 1.029 -6.508 -2.306 1.00 0.00 C ATOM 618 C CYS A 45 0.715 -7.898 -2.852 1.00 0.00 C ATOM 619 O CYS A 45 1.247 -8.898 -2.371 1.00 0.00 O ATOM 620 CB CYS A 45 -0.269 -5.784 -1.944 1.00 0.00 C ATOM 621 SG CYS A 45 -0.026 -4.263 -0.972 1.00 0.00 S ATOM 0 H CYS A 45 1.252 -5.000 -3.745 1.00 0.00 H new ATOM 0 HA CYS A 45 1.637 -6.618 -1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.801 -5.535 -2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.907 -6.465 -1.380 1.00 0.00 H new ATOM 626 N GLN A 46 -0.152 -7.950 -3.858 1.00 0.00 N ATOM 627 CA GLN A 46 -0.538 -9.217 -4.469 1.00 0.00 C ATOM 628 C GLN A 46 0.437 -9.607 -5.575 1.00 0.00 C ATOM 629 O GLN A 46 0.146 -9.440 -6.759 1.00 0.00 O ATOM 630 CB GLN A 46 -1.957 -9.126 -5.031 1.00 0.00 C ATOM 631 CG GLN A 46 -3.041 -9.304 -3.980 1.00 0.00 C ATOM 632 CD GLN A 46 -3.330 -10.761 -3.681 1.00 0.00 C ATOM 633 OE1 GLN A 46 -2.725 -11.356 -2.788 1.00 0.00 O ATOM 634 NE2 GLN A 46 -4.258 -11.347 -4.428 1.00 0.00 N ATOM 0 H GLN A 46 -0.600 -7.130 -4.267 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.510 -9.987 -3.698 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.086 -8.157 -5.514 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.083 -9.886 -5.803 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -2.737 -8.802 -3.061 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -3.956 -8.819 -4.321 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.735 -10.817 -5.157 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -4.494 -12.327 -4.272 1.00 0.00 H new ATOM 643 N GLY A 47 1.596 -10.126 -5.181 1.00 0.00 N ATOM 644 CA GLY A 47 2.596 -10.530 -6.152 1.00 0.00 C ATOM 645 C GLY A 47 2.828 -12.029 -6.155 1.00 0.00 C ATOM 646 O GLY A 47 2.033 -12.785 -6.713 1.00 0.00 O ATOM 0 H GLY A 47 1.860 -10.274 -4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.282 -10.212 -7.146 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.535 -10.020 -5.936 1.00 0.00 H new