USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 137 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 15 HIS : no HE2:sc= -4.98! C(o=-9.9!,f=-10!) USER MOD Set 1.2: A 21 CYS SG : rot 180:sc= -4.91! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.466 K(o=-0.47,f=-6.5!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0894 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 5.617 -5.609 3.058 1.00 0.00 N ATOM 67 CA LYS A 6 4.797 -6.850 2.912 1.00 0.00 C ATOM 68 C LYS A 6 4.699 -7.247 1.440 1.00 0.00 C ATOM 69 O LYS A 6 5.338 -8.188 1.008 1.00 0.00 O ATOM 70 CB LYS A 6 3.415 -6.493 3.477 1.00 0.00 C ATOM 71 CG LYS A 6 3.530 -6.174 4.971 1.00 0.00 C ATOM 72 CD LYS A 6 3.266 -7.444 5.791 1.00 0.00 C ATOM 73 CE LYS A 6 2.101 -7.204 6.760 1.00 0.00 C ATOM 74 NZ LYS A 6 1.698 -8.560 7.229 1.00 0.00 N ATOM 0 HA LYS A 6 5.236 -7.698 3.438 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.005 -5.636 2.944 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.725 -7.323 3.325 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.523 -5.785 5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.815 -5.398 5.243 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.032 -8.275 5.126 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.162 -7.722 6.346 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.407 -6.573 7.595 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.274 -6.697 6.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.905 -8.475 7.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.405 -9.136 6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.503 -9.016 7.704 1.00 0.00 H new ATOM 88 N ALA A 7 3.912 -6.537 0.669 1.00 0.00 N ATOM 89 CA ALA A 7 3.768 -6.872 -0.781 1.00 0.00 C ATOM 90 C ALA A 7 2.953 -5.796 -1.518 1.00 0.00 C ATOM 91 O ALA A 7 2.588 -4.774 -0.953 1.00 0.00 O ATOM 92 CB ALA A 7 3.025 -8.210 -0.810 1.00 0.00 C ATOM 0 H ALA A 7 3.362 -5.738 0.983 1.00 0.00 H new ATOM 0 HA ALA A 7 4.737 -6.924 -1.278 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.881 -8.524 -1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.610 -8.962 -0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.055 -8.098 -0.326 1.00 0.00 H new ATOM 98 N ASP A 8 2.669 -6.038 -2.770 1.00 0.00 N ATOM 99 CA ASP A 8 1.888 -5.077 -3.603 1.00 0.00 C ATOM 100 C ASP A 8 1.079 -5.855 -4.646 1.00 0.00 C ATOM 101 O ASP A 8 1.212 -7.059 -4.763 1.00 0.00 O ATOM 102 CB ASP A 8 2.925 -4.154 -4.283 1.00 0.00 C ATOM 103 CG ASP A 8 4.310 -4.816 -4.325 1.00 0.00 C ATOM 104 OD1 ASP A 8 4.561 -5.566 -5.252 1.00 0.00 O ATOM 105 OD2 ASP A 8 5.095 -4.570 -3.424 1.00 0.00 O ATOM 0 H ASP A 8 2.954 -6.885 -3.263 1.00 0.00 H new ATOM 0 HA ASP A 8 1.185 -4.492 -3.010 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.599 -3.920 -5.297 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.986 -3.210 -3.742 1.00 0.00 H new ATOM 110 N GLU A 9 0.219 -5.188 -5.376 1.00 0.00 N ATOM 111 CA GLU A 9 -0.637 -5.892 -6.391 1.00 0.00 C ATOM 112 C GLU A 9 -1.375 -7.080 -5.730 1.00 0.00 C ATOM 113 O GLU A 9 -1.778 -8.030 -6.382 1.00 0.00 O ATOM 114 CB GLU A 9 0.326 -6.363 -7.488 1.00 0.00 C ATOM 115 CG GLU A 9 -0.467 -6.755 -8.745 1.00 0.00 C ATOM 116 CD GLU A 9 -0.882 -5.504 -9.522 1.00 0.00 C ATOM 117 OE1 GLU A 9 -0.112 -5.067 -10.360 1.00 0.00 O ATOM 118 OE2 GLU A 9 -1.973 -5.010 -9.280 1.00 0.00 O ATOM 0 H GLU A 9 0.070 -4.181 -5.315 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.408 -5.243 -6.806 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.035 -5.570 -7.727 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.907 -7.214 -7.133 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.140 -7.401 -9.379 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.351 -7.326 -8.462 1.00 0.00 H new ATOM 125 N LYS A 10 -1.565 -7.015 -4.433 1.00 0.00 N ATOM 126 CA LYS A 10 -2.285 -8.101 -3.707 1.00 0.00 C ATOM 127 C LYS A 10 -3.591 -7.519 -3.167 1.00 0.00 C ATOM 128 O LYS A 10 -3.594 -6.438 -2.612 1.00 0.00 O ATOM 129 CB LYS A 10 -1.355 -8.529 -2.559 1.00 0.00 C ATOM 130 CG LYS A 10 -0.936 -9.991 -2.758 1.00 0.00 C ATOM 131 CD LYS A 10 -1.499 -10.850 -1.619 1.00 0.00 C ATOM 132 CE LYS A 10 -0.954 -12.281 -1.734 1.00 0.00 C ATOM 133 NZ LYS A 10 -1.897 -13.133 -0.951 1.00 0.00 N ATOM 0 H LYS A 10 -1.247 -6.246 -3.843 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.525 -8.957 -4.338 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.474 -7.888 -2.532 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.864 -8.412 -1.602 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.302 -10.357 -3.717 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.151 -10.068 -2.781 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.222 -10.421 -0.656 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.588 -10.860 -1.662 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.909 -12.601 -2.775 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.058 -12.348 -1.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.583 -14.124 -0.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.915 -12.812 0.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.852 -13.057 -1.357 1.00 0.00 H new ATOM 162 N CYS A 12 -6.709 -6.659 -0.880 1.00 0.00 N ATOM 163 CA CYS A 12 -6.905 -6.512 0.596 1.00 0.00 C ATOM 164 C CYS A 12 -7.940 -5.392 0.834 1.00 0.00 C ATOM 165 O CYS A 12 -8.444 -4.812 -0.109 1.00 0.00 O ATOM 166 CB CYS A 12 -5.515 -6.165 1.161 1.00 0.00 C ATOM 167 SG CYS A 12 -5.480 -4.460 1.765 1.00 0.00 S ATOM 0 HA CYS A 12 -7.287 -7.408 1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.265 -6.849 1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.759 -6.298 0.388 1.00 0.00 H new ATOM 172 N GLU A 13 -8.284 -5.094 2.063 1.00 0.00 N ATOM 173 CA GLU A 13 -9.309 -4.024 2.308 1.00 0.00 C ATOM 174 C GLU A 13 -8.728 -2.815 3.068 1.00 0.00 C ATOM 175 O GLU A 13 -9.131 -1.689 2.839 1.00 0.00 O ATOM 176 CB GLU A 13 -10.393 -4.712 3.143 1.00 0.00 C ATOM 177 CG GLU A 13 -11.731 -3.991 2.949 1.00 0.00 C ATOM 178 CD GLU A 13 -12.308 -3.592 4.308 1.00 0.00 C ATOM 179 OE1 GLU A 13 -12.614 -4.478 5.086 1.00 0.00 O ATOM 180 OE2 GLU A 13 -12.433 -2.404 4.548 1.00 0.00 O ATOM 0 H GLU A 13 -7.906 -5.538 2.900 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.686 -3.619 1.369 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.486 -5.757 2.846 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.114 -4.704 4.197 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.590 -3.105 2.329 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.431 -4.640 2.423 1.00 0.00 H new ATOM 187 N TYR A 14 -7.809 -3.023 3.978 1.00 0.00 N ATOM 188 CA TYR A 14 -7.246 -1.861 4.741 1.00 0.00 C ATOM 189 C TYR A 14 -5.910 -1.403 4.132 1.00 0.00 C ATOM 190 O TYR A 14 -5.151 -2.194 3.607 1.00 0.00 O ATOM 191 CB TYR A 14 -7.051 -2.375 6.173 1.00 0.00 C ATOM 192 CG TYR A 14 -8.209 -1.915 7.038 1.00 0.00 C ATOM 193 CD1 TYR A 14 -9.528 -2.170 6.645 1.00 0.00 C ATOM 194 CD2 TYR A 14 -7.961 -1.235 8.234 1.00 0.00 C ATOM 195 CE1 TYR A 14 -10.596 -1.743 7.444 1.00 0.00 C ATOM 196 CE2 TYR A 14 -9.028 -0.808 9.032 1.00 0.00 C ATOM 197 CZ TYR A 14 -10.346 -1.061 8.639 1.00 0.00 C ATOM 198 OH TYR A 14 -11.397 -0.638 9.430 1.00 0.00 O ATOM 0 H TYR A 14 -7.426 -3.936 4.225 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.907 -0.995 4.710 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.992 -3.463 6.175 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.110 -2.004 6.579 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -9.723 -2.698 5.723 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.945 -1.039 8.542 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.613 -1.940 7.137 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.833 -0.281 9.954 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.046 -0.182 10.224 1.00 0.00 H new ATOM 208 N HIS A 15 -5.618 -0.127 4.198 1.00 0.00 N ATOM 209 CA HIS A 15 -4.329 0.385 3.616 1.00 0.00 C ATOM 210 C HIS A 15 -3.133 0.072 4.533 1.00 0.00 C ATOM 211 O HIS A 15 -2.002 0.373 4.196 1.00 0.00 O ATOM 212 CB HIS A 15 -4.492 1.908 3.482 1.00 0.00 C ATOM 213 CG HIS A 15 -5.613 2.238 2.537 1.00 0.00 C ATOM 214 ND1 HIS A 15 -6.927 2.372 2.960 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.629 2.473 1.188 1.00 0.00 C ATOM 216 CE1 HIS A 15 -7.664 2.682 1.878 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.922 2.757 0.777 1.00 0.00 N ATOM 0 H HIS A 15 -6.211 0.583 4.627 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.130 -0.093 2.657 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.693 2.345 4.460 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.563 2.348 3.121 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -7.271 2.257 3.914 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.764 2.442 0.542 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.731 2.850 1.901 1.00 0.00 H new ATOM 225 N ALA A 16 -3.359 -0.508 5.688 1.00 0.00 N ATOM 226 CA ALA A 16 -2.219 -0.810 6.615 1.00 0.00 C ATOM 227 C ALA A 16 -1.657 -2.223 6.391 1.00 0.00 C ATOM 228 O ALA A 16 -0.706 -2.617 7.041 1.00 0.00 O ATOM 229 CB ALA A 16 -2.805 -0.692 8.024 1.00 0.00 C ATOM 0 H ALA A 16 -4.280 -0.785 6.029 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.388 -0.125 6.447 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.028 -0.900 8.760 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.188 0.317 8.176 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.617 -1.409 8.141 1.00 0.00 H new ATOM 235 N ASP A 17 -2.229 -2.997 5.498 1.00 0.00 N ATOM 236 CA ASP A 17 -1.698 -4.382 5.268 1.00 0.00 C ATOM 237 C ASP A 17 -0.338 -4.333 4.548 1.00 0.00 C ATOM 238 O ASP A 17 0.482 -5.216 4.702 1.00 0.00 O ATOM 239 CB ASP A 17 -2.745 -5.094 4.402 1.00 0.00 C ATOM 240 CG ASP A 17 -2.979 -6.511 4.934 1.00 0.00 C ATOM 241 OD1 ASP A 17 -3.524 -6.635 6.019 1.00 0.00 O ATOM 242 OD2 ASP A 17 -2.611 -7.446 4.249 1.00 0.00 O ATOM 0 H ASP A 17 -3.031 -2.735 4.924 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.534 -4.907 6.209 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.680 -4.533 4.410 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.407 -5.135 3.367 1.00 0.00 H new ATOM 247 N CYS A 18 -0.086 -3.305 3.775 1.00 0.00 N ATOM 248 CA CYS A 18 1.226 -3.200 3.059 1.00 0.00 C ATOM 249 C CYS A 18 1.813 -1.798 3.253 1.00 0.00 C ATOM 250 O CYS A 18 1.176 -0.927 3.807 1.00 0.00 O ATOM 251 CB CYS A 18 0.919 -3.445 1.573 1.00 0.00 C ATOM 252 SG CYS A 18 -0.446 -4.618 1.396 1.00 0.00 S ATOM 0 H CYS A 18 -0.732 -2.533 3.608 1.00 0.00 H new ATOM 0 HA CYS A 18 1.952 -3.919 3.439 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.663 -2.503 1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.806 -3.831 1.071 1.00 0.00 H new ATOM 257 N CYS A 19 3.020 -1.568 2.795 1.00 0.00 N ATOM 258 CA CYS A 19 3.636 -0.210 2.961 1.00 0.00 C ATOM 259 C CYS A 19 3.325 0.695 1.763 1.00 0.00 C ATOM 260 O CYS A 19 4.022 1.658 1.512 1.00 0.00 O ATOM 261 CB CYS A 19 5.142 -0.452 3.058 1.00 0.00 C ATOM 262 SG CYS A 19 5.518 -1.253 4.640 1.00 0.00 S ATOM 0 H CYS A 19 3.603 -2.255 2.317 1.00 0.00 H new ATOM 0 HA CYS A 19 3.240 0.294 3.843 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.475 -1.079 2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.680 0.493 2.978 1.00 0.00 H new ATOM 0 HG CYS A 19 6.798 -1.463 4.727 1.00 0.00 H new ATOM 267 N ASN A 20 2.283 0.412 1.035 1.00 0.00 N ATOM 268 CA ASN A 20 1.927 1.277 -0.133 1.00 0.00 C ATOM 269 C ASN A 20 0.502 1.830 0.057 1.00 0.00 C ATOM 270 O ASN A 20 0.296 2.749 0.823 1.00 0.00 O ATOM 271 CB ASN A 20 2.047 0.391 -1.391 1.00 0.00 C ATOM 272 CG ASN A 20 1.513 -1.016 -1.121 1.00 0.00 C ATOM 273 OD1 ASN A 20 0.327 -1.258 -1.200 1.00 0.00 O ATOM 274 ND2 ASN A 20 2.346 -1.955 -0.782 1.00 0.00 N ATOM 0 H ASN A 20 1.660 -0.380 1.194 1.00 0.00 H new ATOM 0 HA ASN A 20 2.589 2.138 -0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.492 0.843 -2.213 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.090 0.335 -1.703 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.002 -2.894 -0.583 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.343 -1.752 -0.715 1.00 0.00 H new ATOM 281 N CYS A 21 -0.484 1.286 -0.613 1.00 0.00 N ATOM 282 CA CYS A 21 -1.878 1.799 -0.441 1.00 0.00 C ATOM 283 C CYS A 21 -2.882 0.745 -0.912 1.00 0.00 C ATOM 284 O CYS A 21 -2.892 0.360 -2.064 1.00 0.00 O ATOM 285 CB CYS A 21 -1.961 3.059 -1.310 1.00 0.00 C ATOM 286 SG CYS A 21 -3.410 4.030 -0.825 1.00 0.00 S ATOM 0 H CYS A 21 -0.384 0.512 -1.269 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.111 2.020 0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.055 3.654 -1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.029 2.784 -2.363 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.481 5.100 -1.560 1.00 0.00 H new ATOM 291 N CYS A 22 -3.732 0.279 -0.034 1.00 0.00 N ATOM 292 CA CYS A 22 -4.740 -0.736 -0.451 1.00 0.00 C ATOM 293 C CYS A 22 -6.043 -0.023 -0.803 1.00 0.00 C ATOM 294 O CYS A 22 -6.911 0.136 0.032 1.00 0.00 O ATOM 295 CB CYS A 22 -4.949 -1.670 0.740 1.00 0.00 C ATOM 296 SG CYS A 22 -4.974 -3.374 0.141 1.00 0.00 S ATOM 0 H CYS A 22 -3.771 0.556 0.947 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.410 -1.301 -1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.150 -1.537 1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.885 -1.433 1.246 1.00 0.00 H new ATOM 301 N LEU A 23 -6.183 0.400 -2.031 1.00 0.00 N ATOM 302 CA LEU A 23 -7.432 1.105 -2.438 1.00 0.00 C ATOM 303 C LEU A 23 -8.512 0.062 -2.735 1.00 0.00 C ATOM 304 O LEU A 23 -8.405 -1.058 -2.272 1.00 0.00 O ATOM 305 CB LEU A 23 -7.040 1.907 -3.686 1.00 0.00 C ATOM 306 CG LEU A 23 -7.038 3.408 -3.367 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.132 3.676 -2.162 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.522 4.194 -4.581 1.00 0.00 C ATOM 0 H LEU A 23 -5.487 0.288 -2.768 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.837 1.765 -1.671 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.053 1.599 -4.031 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.740 1.700 -4.496 1.00 0.00 H new ATOM 0 HG LEU A 23 -8.054 3.727 -3.135 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.132 4.743 -1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.502 3.123 -1.299 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.116 3.353 -2.392 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.522 5.260 -4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.507 3.874 -4.817 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.170 4.008 -5.437 1.00 0.00 H new ATOM 320 N SER A 24 -9.533 0.430 -3.490 1.00 0.00 N ATOM 321 CA SER A 24 -10.667 -0.511 -3.841 1.00 0.00 C ATOM 322 C SER A 24 -10.498 -1.894 -3.194 1.00 0.00 C ATOM 323 O SER A 24 -11.182 -2.231 -2.246 1.00 0.00 O ATOM 324 CB SER A 24 -10.634 -0.625 -5.373 1.00 0.00 C ATOM 325 OG SER A 24 -9.278 -0.678 -5.831 1.00 0.00 O ATOM 0 H SER A 24 -9.631 1.364 -3.887 1.00 0.00 H new ATOM 0 HA SER A 24 -11.618 -0.129 -3.469 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.169 -1.520 -5.691 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.145 0.228 -5.820 1.00 0.00 H new ATOM 0 HG SER A 24 -9.265 -0.752 -6.808 1.00 0.00 H new ATOM 331 N GLY A 25 -9.580 -2.678 -3.691 1.00 0.00 N ATOM 332 CA GLY A 25 -9.338 -4.028 -3.104 1.00 0.00 C ATOM 333 C GLY A 25 -7.946 -4.536 -3.508 1.00 0.00 C ATOM 334 O GLY A 25 -7.760 -5.718 -3.689 1.00 0.00 O ATOM 0 H GLY A 25 -8.983 -2.440 -4.483 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.415 -3.980 -2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.102 -4.725 -3.448 1.00 0.00 H new ATOM 338 N ILE A 26 -6.966 -3.660 -3.638 1.00 0.00 N ATOM 339 CA ILE A 26 -5.580 -4.114 -4.030 1.00 0.00 C ATOM 340 C ILE A 26 -4.518 -3.267 -3.315 1.00 0.00 C ATOM 341 O ILE A 26 -4.693 -2.082 -3.120 1.00 0.00 O ATOM 342 CB ILE A 26 -5.435 -3.903 -5.556 1.00 0.00 C ATOM 343 CG1 ILE A 26 -6.811 -3.862 -6.246 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.598 -5.048 -6.137 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.316 -5.285 -6.514 1.00 0.00 C ATOM 0 H ILE A 26 -7.065 -2.656 -3.491 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.440 -5.159 -3.754 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.943 -2.947 -5.733 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.524 -3.328 -5.618 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.738 -3.312 -7.184 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.489 -4.910 -7.213 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.613 -5.052 -5.670 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.096 -5.998 -5.942 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.290 -5.240 -7.002 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.610 -5.806 -7.161 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.408 -5.822 -5.570 1.00 0.00 H new ATOM 357 N CYS A 27 -3.409 -3.863 -2.953 1.00 0.00 N ATOM 358 CA CYS A 27 -2.325 -3.084 -2.275 1.00 0.00 C ATOM 359 C CYS A 27 -1.340 -2.556 -3.323 1.00 0.00 C ATOM 360 O CYS A 27 -0.458 -3.267 -3.756 1.00 0.00 O ATOM 361 CB CYS A 27 -1.622 -4.088 -1.343 1.00 0.00 C ATOM 362 SG CYS A 27 -1.858 -3.588 0.380 1.00 0.00 S ATOM 0 H CYS A 27 -3.207 -4.852 -3.097 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.714 -2.227 -1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.025 -5.089 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.558 -4.133 -1.577 1.00 0.00 H new ATOM 367 N ALA A 28 -1.483 -1.325 -3.743 1.00 0.00 N ATOM 368 CA ALA A 28 -0.547 -0.770 -4.774 1.00 0.00 C ATOM 369 C ALA A 28 -0.428 0.753 -4.633 1.00 0.00 C ATOM 370 O ALA A 28 -1.324 1.399 -4.130 1.00 0.00 O ATOM 371 CB ALA A 28 -1.183 -1.129 -6.124 1.00 0.00 C ATOM 0 H ALA A 28 -2.204 -0.680 -3.420 1.00 0.00 H new ATOM 0 HA ALA A 28 0.459 -1.177 -4.670 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.555 -0.756 -6.933 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.275 -2.212 -6.206 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.171 -0.675 -6.193 1.00 0.00 H new