USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=6 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 :FLIP no HD1:sc= -4.24! F(o=-5.5,f=-3.3!) USER MOD Set 1.2: A 21 CYS SG : rot -56:sc= 0.986 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= 1.26 (180deg=1.11) 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= -0.0417 K(o=-0.042,f=-6!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 4.438 -6.559 3.294 1.00 0.00 N ATOM 67 CA LYS A 6 3.341 -7.520 2.992 1.00 0.00 C ATOM 68 C LYS A 6 3.435 -7.963 1.527 1.00 0.00 C ATOM 69 O LYS A 6 4.021 -8.983 1.225 1.00 0.00 O ATOM 70 CB LYS A 6 2.039 -6.757 3.270 1.00 0.00 C ATOM 71 CG LYS A 6 2.091 -6.100 4.658 1.00 0.00 C ATOM 72 CD LYS A 6 2.173 -7.179 5.749 1.00 0.00 C ATOM 73 CE LYS A 6 0.798 -7.364 6.398 1.00 0.00 C ATOM 74 NZ LYS A 6 0.991 -8.408 7.446 1.00 0.00 N ATOM 0 HA LYS A 6 3.395 -8.425 3.598 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.886 -5.995 2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.191 -7.439 3.215 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.955 -5.439 4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.205 -5.484 4.811 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.512 -8.121 5.317 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.906 -6.892 6.503 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.441 -6.431 6.834 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.056 -7.677 5.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.088 -8.584 7.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.324 -9.288 7.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.696 -8.080 8.137 1.00 0.00 H new ATOM 88 N ALA A 7 2.874 -7.198 0.621 1.00 0.00 N ATOM 89 CA ALA A 7 2.937 -7.560 -0.830 1.00 0.00 C ATOM 90 C ALA A 7 2.192 -6.522 -1.678 1.00 0.00 C ATOM 91 O ALA A 7 1.341 -5.808 -1.188 1.00 0.00 O ATOM 92 CB ALA A 7 2.242 -8.915 -0.948 1.00 0.00 C ATOM 0 H ALA A 7 2.373 -6.334 0.826 1.00 0.00 H new ATOM 0 HA ALA A 7 3.967 -7.593 -1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.253 -9.240 -1.988 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.766 -9.647 -0.334 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.211 -8.826 -0.606 1.00 0.00 H new ATOM 98 N ASP A 8 2.492 -6.457 -2.949 1.00 0.00 N ATOM 99 CA ASP A 8 1.799 -5.494 -3.844 1.00 0.00 C ATOM 100 C ASP A 8 0.893 -6.265 -4.800 1.00 0.00 C ATOM 101 O ASP A 8 1.016 -7.474 -4.944 1.00 0.00 O ATOM 102 CB ASP A 8 2.909 -4.754 -4.602 1.00 0.00 C ATOM 103 CG ASP A 8 3.286 -3.485 -3.848 1.00 0.00 C ATOM 104 OD1 ASP A 8 3.847 -3.602 -2.771 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.017 -2.412 -4.360 1.00 0.00 O ATOM 0 H ASP A 8 3.195 -7.037 -3.406 1.00 0.00 H new ATOM 0 HA ASP A 8 1.172 -4.788 -3.299 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.782 -5.398 -4.709 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.572 -4.504 -5.608 1.00 0.00 H new ATOM 110 N GLU A 9 -0.038 -5.579 -5.420 1.00 0.00 N ATOM 111 CA GLU A 9 -1.011 -6.246 -6.349 1.00 0.00 C ATOM 112 C GLU A 9 -1.821 -7.303 -5.573 1.00 0.00 C ATOM 113 O GLU A 9 -2.473 -8.147 -6.155 1.00 0.00 O ATOM 114 CB GLU A 9 -0.176 -6.907 -7.455 1.00 0.00 C ATOM 115 CG GLU A 9 0.710 -5.858 -8.144 1.00 0.00 C ATOM 116 CD GLU A 9 1.315 -6.461 -9.405 1.00 0.00 C ATOM 117 OE1 GLU A 9 0.567 -6.735 -10.326 1.00 0.00 O ATOM 118 OE2 GLU A 9 2.518 -6.647 -9.433 1.00 0.00 O ATOM 0 H GLU A 9 -0.168 -4.572 -5.322 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.717 -5.533 -6.775 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.444 -7.697 -7.031 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.833 -7.377 -8.187 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.121 -4.976 -8.395 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.500 -5.532 -7.468 1.00 0.00 H new ATOM 125 N LYS A 10 -1.787 -7.255 -4.259 1.00 0.00 N ATOM 126 CA LYS A 10 -2.542 -8.242 -3.440 1.00 0.00 C ATOM 127 C LYS A 10 -3.810 -7.590 -2.891 1.00 0.00 C ATOM 128 O LYS A 10 -3.756 -6.505 -2.337 1.00 0.00 O ATOM 129 CB LYS A 10 -1.590 -8.638 -2.303 1.00 0.00 C ATOM 130 CG LYS A 10 -1.096 -10.076 -2.516 1.00 0.00 C ATOM 131 CD LYS A 10 -0.501 -10.225 -3.922 1.00 0.00 C ATOM 132 CE LYS A 10 0.926 -10.777 -3.826 1.00 0.00 C ATOM 133 NZ LYS A 10 1.678 -10.096 -4.919 1.00 0.00 N ATOM 0 H LYS A 10 -1.262 -6.565 -3.721 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.854 -9.113 -4.016 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.742 -7.953 -2.271 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.101 -8.558 -1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.345 -10.326 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.922 -10.776 -2.386 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.120 -10.894 -4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.494 -9.260 -4.428 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.367 -10.564 -2.852 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.940 -11.860 -3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.696 -10.276 -4.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.363 -10.464 -5.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.500 -9.072 -4.877 1.00 0.00 H new ATOM 162 N CYS A 12 -6.273 -6.643 -0.437 1.00 0.00 N ATOM 163 CA CYS A 12 -6.404 -6.596 1.051 1.00 0.00 C ATOM 164 C CYS A 12 -7.562 -5.648 1.422 1.00 0.00 C ATOM 165 O CYS A 12 -8.327 -5.251 0.566 1.00 0.00 O ATOM 166 CB CYS A 12 -5.038 -6.095 1.557 1.00 0.00 C ATOM 167 SG CYS A 12 -5.130 -4.351 2.036 1.00 0.00 S ATOM 0 HA CYS A 12 -6.641 -7.559 1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.719 -6.695 2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.287 -6.224 0.778 1.00 0.00 H new ATOM 172 N GLU A 13 -7.723 -5.292 2.672 1.00 0.00 N ATOM 173 CA GLU A 13 -8.860 -4.387 3.041 1.00 0.00 C ATOM 174 C GLU A 13 -8.371 -2.962 3.373 1.00 0.00 C ATOM 175 O GLU A 13 -8.528 -2.045 2.587 1.00 0.00 O ATOM 176 CB GLU A 13 -9.504 -5.038 4.268 1.00 0.00 C ATOM 177 CG GLU A 13 -10.657 -5.949 3.833 1.00 0.00 C ATOM 178 CD GLU A 13 -11.082 -6.829 5.007 1.00 0.00 C ATOM 179 OE1 GLU A 13 -11.782 -6.335 5.870 1.00 0.00 O ATOM 180 OE2 GLU A 13 -10.693 -7.981 5.032 1.00 0.00 O ATOM 0 H GLU A 13 -7.126 -5.583 3.446 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.562 -4.274 2.215 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.760 -5.616 4.816 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.873 -4.269 4.946 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.500 -5.348 3.491 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.347 -6.570 2.993 1.00 0.00 H new ATOM 187 N TYR A 14 -7.811 -2.758 4.540 1.00 0.00 N ATOM 188 CA TYR A 14 -7.352 -1.381 4.929 1.00 0.00 C ATOM 189 C TYR A 14 -6.054 -1.003 4.198 1.00 0.00 C ATOM 190 O TYR A 14 -5.373 -1.841 3.644 1.00 0.00 O ATOM 191 CB TYR A 14 -7.136 -1.432 6.447 1.00 0.00 C ATOM 192 CG TYR A 14 -8.451 -1.731 7.150 1.00 0.00 C ATOM 193 CD1 TYR A 14 -9.673 -1.357 6.565 1.00 0.00 C ATOM 194 CD2 TYR A 14 -8.443 -2.381 8.391 1.00 0.00 C ATOM 195 CE1 TYR A 14 -10.881 -1.638 7.220 1.00 0.00 C ATOM 196 CE2 TYR A 14 -9.652 -2.660 9.044 1.00 0.00 C ATOM 197 CZ TYR A 14 -10.869 -2.287 8.458 1.00 0.00 C ATOM 198 OH TYR A 14 -12.059 -2.562 9.102 1.00 0.00 O ATOM 0 H TYR A 14 -7.651 -3.481 5.241 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.085 -0.622 4.654 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.401 -2.198 6.692 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.735 -0.481 6.798 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -9.682 -0.853 5.610 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.506 -2.667 8.845 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.820 -1.353 6.768 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.645 -3.163 10.000 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.874 -3.017 9.950 1.00 0.00 H new ATOM 208 N HIS A 15 -5.717 0.262 4.182 1.00 0.00 N ATOM 209 CA HIS A 15 -4.476 0.704 3.465 1.00 0.00 C ATOM 210 C HIS A 15 -3.215 0.489 4.322 1.00 0.00 C ATOM 211 O HIS A 15 -2.127 0.368 3.796 1.00 0.00 O ATOM 212 CB HIS A 15 -4.661 2.211 3.192 1.00 0.00 C ATOM 213 CG HIS A 15 -5.767 2.451 2.185 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.741 2.765 0.840 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.111 2.418 2.533 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.044 2.923 0.373 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -7.826 2.707 1.430 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.245 1.009 4.633 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.339 0.126 2.551 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.895 2.726 4.123 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.728 2.634 2.820 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.511 2.200 3.512 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.354 3.168 -0.632 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.845 2.755 1.406 1.00 0.00 H new ATOM 225 N ALA A 16 -3.346 0.477 5.626 1.00 0.00 N ATOM 226 CA ALA A 16 -2.142 0.315 6.508 1.00 0.00 C ATOM 227 C ALA A 16 -1.537 -1.097 6.443 1.00 0.00 C ATOM 228 O ALA A 16 -0.372 -1.281 6.750 1.00 0.00 O ATOM 229 CB ALA A 16 -2.642 0.613 7.926 1.00 0.00 C ATOM 0 H ALA A 16 -4.233 0.572 6.120 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.344 0.984 6.187 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.817 0.515 8.631 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.036 1.629 7.967 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.430 -0.092 8.190 1.00 0.00 H new ATOM 235 N ASP A 17 -2.293 -2.095 6.057 1.00 0.00 N ATOM 236 CA ASP A 17 -1.724 -3.486 5.998 1.00 0.00 C ATOM 237 C ASP A 17 -0.823 -3.648 4.762 1.00 0.00 C ATOM 238 O ASP A 17 -0.987 -4.559 3.973 1.00 0.00 O ATOM 239 CB ASP A 17 -2.943 -4.421 5.922 1.00 0.00 C ATOM 240 CG ASP A 17 -2.542 -5.843 6.331 1.00 0.00 C ATOM 241 OD1 ASP A 17 -1.706 -5.977 7.206 1.00 0.00 O ATOM 242 OD2 ASP A 17 -3.093 -6.779 5.776 1.00 0.00 O ATOM 0 H ASP A 17 -3.272 -2.013 5.782 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.101 -3.711 6.864 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.733 -4.055 6.577 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.345 -4.425 4.909 1.00 0.00 H new ATOM 247 N CYS A 18 0.132 -2.770 4.590 1.00 0.00 N ATOM 248 CA CYS A 18 1.041 -2.869 3.410 1.00 0.00 C ATOM 249 C CYS A 18 2.131 -1.790 3.484 1.00 0.00 C ATOM 250 O CYS A 18 2.190 -1.021 4.422 1.00 0.00 O ATOM 251 CB CYS A 18 0.140 -2.631 2.198 1.00 0.00 C ATOM 252 SG CYS A 18 0.260 -4.042 1.074 1.00 0.00 S ATOM 0 H CYS A 18 0.321 -1.988 5.217 1.00 0.00 H new ATOM 0 HA CYS A 18 1.550 -3.832 3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.893 -2.495 2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.437 -1.717 1.684 1.00 0.00 H new ATOM 257 N CYS A 19 2.985 -1.722 2.491 1.00 0.00 N ATOM 258 CA CYS A 19 4.071 -0.682 2.496 1.00 0.00 C ATOM 259 C CYS A 19 3.747 0.438 1.498 1.00 0.00 C ATOM 260 O CYS A 19 4.578 1.279 1.210 1.00 0.00 O ATOM 261 CB CYS A 19 5.350 -1.408 2.066 1.00 0.00 C ATOM 262 SG CYS A 19 5.294 -3.132 2.623 1.00 0.00 S ATOM 0 H CYS A 19 2.980 -2.338 1.678 1.00 0.00 H new ATOM 0 HA CYS A 19 4.175 -0.223 3.479 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.454 -1.370 0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.222 -0.908 2.488 1.00 0.00 H new ATOM 0 HG CYS A 19 6.380 -3.743 2.253 1.00 0.00 H new ATOM 267 N ASN A 20 2.551 0.452 0.974 1.00 0.00 N ATOM 268 CA ASN A 20 2.157 1.511 -0.003 1.00 0.00 C ATOM 269 C ASN A 20 0.724 1.966 0.307 1.00 0.00 C ATOM 270 O ASN A 20 0.519 2.755 1.203 1.00 0.00 O ATOM 271 CB ASN A 20 2.264 0.857 -1.393 1.00 0.00 C ATOM 272 CG ASN A 20 1.813 -0.608 -1.332 1.00 0.00 C ATOM 273 OD1 ASN A 20 0.627 -0.884 -1.291 1.00 0.00 O ATOM 274 ND2 ASN A 20 2.708 -1.563 -1.310 1.00 0.00 N ATOM 0 H ASN A 20 1.823 -0.231 1.182 1.00 0.00 H new ATOM 0 HA ASN A 20 2.791 2.396 0.046 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.649 1.404 -2.107 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.292 0.913 -1.750 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.412 -2.538 -1.259 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.701 -1.332 -1.344 1.00 0.00 H new ATOM 281 N CYS A 21 -0.268 1.471 -0.399 1.00 0.00 N ATOM 282 CA CYS A 21 -1.671 1.885 -0.105 1.00 0.00 C ATOM 283 C CYS A 21 -2.673 0.875 -0.686 1.00 0.00 C ATOM 284 O CYS A 21 -2.732 0.661 -1.883 1.00 0.00 O ATOM 285 CB CYS A 21 -1.832 3.256 -0.764 1.00 0.00 C ATOM 286 SG CYS A 21 -2.857 4.312 0.291 1.00 0.00 S ATOM 0 H CYS A 21 -0.163 0.802 -1.162 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.866 1.926 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.855 3.715 -0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.292 3.148 -1.746 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.995 3.725 0.518 1.00 0.00 H new ATOM 291 N CYS A 22 -3.470 0.267 0.149 1.00 0.00 N ATOM 292 CA CYS A 22 -4.488 -0.707 -0.356 1.00 0.00 C ATOM 293 C CYS A 22 -5.715 0.082 -0.823 1.00 0.00 C ATOM 294 O CYS A 22 -6.643 0.289 -0.077 1.00 0.00 O ATOM 295 CB CYS A 22 -4.841 -1.601 0.837 1.00 0.00 C ATOM 296 SG CYS A 22 -4.776 -3.336 0.328 1.00 0.00 S ATOM 0 H CYS A 22 -3.463 0.400 1.160 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.126 -1.307 -1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.144 -1.425 1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.837 -1.356 1.207 1.00 0.00 H new ATOM 301 N LEU A 23 -5.703 0.552 -2.045 1.00 0.00 N ATOM 302 CA LEU A 23 -6.850 1.375 -2.558 1.00 0.00 C ATOM 303 C LEU A 23 -8.155 0.565 -2.599 1.00 0.00 C ATOM 304 O LEU A 23 -8.738 0.282 -1.577 1.00 0.00 O ATOM 305 CB LEU A 23 -6.397 1.837 -3.948 1.00 0.00 C ATOM 306 CG LEU A 23 -5.655 3.171 -3.829 1.00 0.00 C ATOM 307 CD1 LEU A 23 -4.356 2.974 -3.051 1.00 0.00 C ATOM 308 CD2 LEU A 23 -5.323 3.692 -5.227 1.00 0.00 C ATOM 0 H LEU A 23 -4.948 0.403 -2.714 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.079 2.221 -1.911 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.747 1.087 -4.398 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.260 1.946 -4.605 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.288 3.887 -3.305 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.833 3.927 -2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.583 2.598 -2.053 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.724 2.256 -3.574 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.795 4.642 -5.145 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.692 2.969 -5.744 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.245 3.837 -5.790 1.00 0.00 H new ATOM 320 N SER A 24 -8.625 0.208 -3.755 1.00 0.00 N ATOM 321 CA SER A 24 -9.907 -0.572 -3.846 1.00 0.00 C ATOM 322 C SER A 24 -9.694 -2.014 -3.362 1.00 0.00 C ATOM 323 O SER A 24 -9.966 -2.965 -4.073 1.00 0.00 O ATOM 324 CB SER A 24 -10.299 -0.548 -5.326 1.00 0.00 C ATOM 325 OG SER A 24 -11.667 -0.189 -5.439 1.00 0.00 O ATOM 0 H SER A 24 -8.183 0.418 -4.650 1.00 0.00 H new ATOM 0 HA SER A 24 -10.688 -0.143 -3.218 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.677 0.165 -5.868 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.129 -1.526 -5.776 1.00 0.00 H new ATOM 0 HG SER A 24 -11.923 -0.170 -6.385 1.00 0.00 H new ATOM 331 N GLY A 25 -9.216 -2.178 -2.157 1.00 0.00 N ATOM 332 CA GLY A 25 -8.980 -3.541 -1.606 1.00 0.00 C ATOM 333 C GLY A 25 -7.766 -4.194 -2.284 1.00 0.00 C ATOM 334 O GLY A 25 -7.672 -5.400 -2.356 1.00 0.00 O ATOM 0 H GLY A 25 -8.977 -1.414 -1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.814 -3.481 -0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.865 -4.159 -1.758 1.00 0.00 H new ATOM 338 N ILE A 26 -6.830 -3.414 -2.778 1.00 0.00 N ATOM 339 CA ILE A 26 -5.614 -4.003 -3.445 1.00 0.00 C ATOM 340 C ILE A 26 -4.371 -3.212 -3.034 1.00 0.00 C ATOM 341 O ILE A 26 -4.390 -1.995 -3.012 1.00 0.00 O ATOM 342 CB ILE A 26 -5.817 -3.870 -4.973 1.00 0.00 C ATOM 343 CG1 ILE A 26 -7.308 -3.789 -5.339 1.00 0.00 C ATOM 344 CG2 ILE A 26 -5.194 -5.077 -5.671 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.945 -5.181 -5.284 1.00 0.00 C ATOM 0 H ILE A 26 -6.853 -2.395 -2.749 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.482 -5.045 -3.155 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.335 -2.949 -5.300 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.823 -3.119 -4.651 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.422 -3.369 -6.338 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.335 -4.987 -6.748 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.128 -5.117 -5.447 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.674 -5.990 -5.317 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.001 -5.109 -5.545 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.441 -5.840 -5.991 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.848 -5.586 -4.277 1.00 0.00 H new ATOM 357 N CYS A 27 -3.288 -3.883 -2.722 1.00 0.00 N ATOM 358 CA CYS A 27 -2.045 -3.149 -2.330 1.00 0.00 C ATOM 359 C CYS A 27 -1.326 -2.641 -3.581 1.00 0.00 C ATOM 360 O CYS A 27 -0.543 -3.353 -4.180 1.00 0.00 O ATOM 361 CB CYS A 27 -1.172 -4.169 -1.592 1.00 0.00 C ATOM 362 SG CYS A 27 -1.548 -4.107 0.177 1.00 0.00 S ATOM 0 H CYS A 27 -3.212 -4.900 -2.722 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.264 -2.285 -1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.356 -5.171 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.117 -3.951 -1.759 1.00 0.00 H new ATOM 367 N ALA A 28 -1.592 -1.427 -3.985 1.00 0.00 N ATOM 368 CA ALA A 28 -0.921 -0.879 -5.205 1.00 0.00 C ATOM 369 C ALA A 28 -0.991 0.652 -5.208 1.00 0.00 C ATOM 370 O ALA A 28 -2.059 1.221 -5.078 1.00 0.00 O ATOM 371 CB ALA A 28 -1.705 -1.453 -6.394 1.00 0.00 C ATOM 0 H ALA A 28 -2.243 -0.791 -3.525 1.00 0.00 H new ATOM 0 HA ALA A 28 0.134 -1.151 -5.246 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.268 -1.093 -7.326 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.659 -2.542 -6.369 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.745 -1.132 -6.333 1.00 0.00 H new