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 HE2:sc= -2.5 F(o=-10!,f=-5.1) USER MOD Set 1.2: A 21 CYS SG : rot -175:sc= -2.65! USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= 0.76 (180deg=0.192) 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= -0.396 X(o=-0.4,f=-0.009) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0108 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 4.672 -5.905 2.938 1.00 0.00 N ATOM 67 CA LYS A 6 3.857 -7.150 2.900 1.00 0.00 C ATOM 68 C LYS A 6 3.887 -7.704 1.459 1.00 0.00 C ATOM 69 O LYS A 6 4.853 -8.313 1.045 1.00 0.00 O ATOM 70 CB LYS A 6 2.454 -6.695 3.308 1.00 0.00 C ATOM 71 CG LYS A 6 2.496 -6.049 4.698 1.00 0.00 C ATOM 72 CD LYS A 6 2.053 -7.073 5.751 1.00 0.00 C ATOM 73 CE LYS A 6 0.905 -6.489 6.590 1.00 0.00 C ATOM 74 NZ LYS A 6 0.159 -7.664 7.135 1.00 0.00 N ATOM 0 HA LYS A 6 4.215 -7.943 3.556 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.067 -5.983 2.579 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.774 -7.547 3.314 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.504 -5.699 4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.842 -5.177 4.726 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.729 -7.993 5.264 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.893 -7.332 6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.289 -5.862 7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.255 -5.862 5.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.765 -7.352 7.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.017 -8.365 6.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.705 -8.094 7.909 1.00 0.00 H new ATOM 88 N ALA A 7 2.860 -7.461 0.681 1.00 0.00 N ATOM 89 CA ALA A 7 2.851 -7.937 -0.730 1.00 0.00 C ATOM 90 C ALA A 7 2.063 -6.950 -1.580 1.00 0.00 C ATOM 91 O ALA A 7 0.984 -6.524 -1.208 1.00 0.00 O ATOM 92 CB ALA A 7 2.152 -9.293 -0.706 1.00 0.00 C ATOM 0 H ALA A 7 2.025 -6.950 0.968 1.00 0.00 H new ATOM 0 HA ALA A 7 3.854 -8.019 -1.149 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.112 -9.700 -1.717 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.705 -9.976 -0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.139 -9.173 -0.323 1.00 0.00 H new ATOM 98 N ASP A 8 2.585 -6.578 -2.709 1.00 0.00 N ATOM 99 CA ASP A 8 1.861 -5.613 -3.564 1.00 0.00 C ATOM 100 C ASP A 8 1.098 -6.360 -4.660 1.00 0.00 C ATOM 101 O ASP A 8 1.197 -7.572 -4.784 1.00 0.00 O ATOM 102 CB ASP A 8 2.933 -4.674 -4.126 1.00 0.00 C ATOM 103 CG ASP A 8 3.125 -3.490 -3.171 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.308 -2.585 -3.208 1.00 0.00 O ATOM 105 OD2 ASP A 8 4.072 -3.516 -2.400 1.00 0.00 O ATOM 0 H ASP A 8 3.481 -6.901 -3.075 1.00 0.00 H new ATOM 0 HA ASP A 8 1.112 -5.041 -3.017 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.873 -5.211 -4.251 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.637 -4.316 -5.112 1.00 0.00 H new ATOM 110 N GLU A 9 0.296 -5.659 -5.415 1.00 0.00 N ATOM 111 CA GLU A 9 -0.547 -6.310 -6.473 1.00 0.00 C ATOM 112 C GLU A 9 -1.393 -7.435 -5.842 1.00 0.00 C ATOM 113 O GLU A 9 -1.878 -8.327 -6.518 1.00 0.00 O ATOM 114 CB GLU A 9 0.429 -6.861 -7.521 1.00 0.00 C ATOM 115 CG GLU A 9 1.047 -5.697 -8.310 1.00 0.00 C ATOM 116 CD GLU A 9 0.206 -5.407 -9.556 1.00 0.00 C ATOM 117 OE1 GLU A 9 -0.944 -5.029 -9.399 1.00 0.00 O ATOM 118 OE2 GLU A 9 0.724 -5.560 -10.647 1.00 0.00 O ATOM 0 H GLU A 9 0.184 -4.647 -5.346 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.242 -5.609 -6.934 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.213 -7.440 -7.034 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.092 -7.537 -8.199 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.100 -4.808 -7.682 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.068 -5.944 -8.599 1.00 0.00 H new ATOM 125 N LYS A 10 -1.583 -7.377 -4.542 1.00 0.00 N ATOM 126 CA LYS A 10 -2.395 -8.402 -3.827 1.00 0.00 C ATOM 127 C LYS A 10 -3.635 -7.716 -3.243 1.00 0.00 C ATOM 128 O LYS A 10 -3.523 -6.677 -2.614 1.00 0.00 O ATOM 129 CB LYS A 10 -1.476 -8.927 -2.716 1.00 0.00 C ATOM 130 CG LYS A 10 -2.203 -9.997 -1.890 1.00 0.00 C ATOM 131 CD LYS A 10 -1.980 -9.731 -0.395 1.00 0.00 C ATOM 132 CE LYS A 10 -2.615 -10.851 0.443 1.00 0.00 C ATOM 133 NZ LYS A 10 -1.547 -11.881 0.584 1.00 0.00 N ATOM 0 H LYS A 10 -1.200 -6.647 -3.941 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.738 -9.215 -4.468 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.569 -9.347 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.168 -8.105 -2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.269 -9.984 -2.117 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.833 -10.988 -2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.912 -9.670 -0.184 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.415 -8.770 -0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.937 -10.481 1.416 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.496 -11.261 -0.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.906 -12.679 1.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.265 -12.220 -0.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.723 -11.464 1.063 1.00 0.00 H new ATOM 162 N CYS A 12 -6.421 -6.537 -0.900 1.00 0.00 N ATOM 163 CA CYS A 12 -6.541 -6.416 0.587 1.00 0.00 C ATOM 164 C CYS A 12 -7.522 -5.276 0.920 1.00 0.00 C ATOM 165 O CYS A 12 -7.925 -4.533 0.044 1.00 0.00 O ATOM 166 CB CYS A 12 -5.120 -6.114 1.094 1.00 0.00 C ATOM 167 SG CYS A 12 -4.993 -4.393 1.657 1.00 0.00 S ATOM 0 HA CYS A 12 -6.928 -7.319 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.869 -6.789 1.912 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.398 -6.296 0.298 1.00 0.00 H new ATOM 172 N GLU A 13 -7.913 -5.136 2.163 1.00 0.00 N ATOM 173 CA GLU A 13 -8.876 -4.046 2.526 1.00 0.00 C ATOM 174 C GLU A 13 -8.186 -2.957 3.362 1.00 0.00 C ATOM 175 O GLU A 13 -8.268 -1.779 3.057 1.00 0.00 O ATOM 176 CB GLU A 13 -9.972 -4.739 3.346 1.00 0.00 C ATOM 177 CG GLU A 13 -11.191 -3.820 3.465 1.00 0.00 C ATOM 178 CD GLU A 13 -12.105 -4.334 4.571 1.00 0.00 C ATOM 179 OE1 GLU A 13 -12.739 -5.352 4.362 1.00 0.00 O ATOM 180 OE2 GLU A 13 -12.159 -3.703 5.612 1.00 0.00 O ATOM 0 H GLU A 13 -7.610 -5.725 2.939 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.275 -3.549 1.642 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.257 -5.677 2.869 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.594 -4.988 4.338 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.872 -2.801 3.685 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.730 -3.788 2.518 1.00 0.00 H new ATOM 187 N TYR A 14 -7.517 -3.338 4.422 1.00 0.00 N ATOM 188 CA TYR A 14 -6.835 -2.323 5.287 1.00 0.00 C ATOM 189 C TYR A 14 -5.612 -1.741 4.564 1.00 0.00 C ATOM 190 O TYR A 14 -4.603 -2.397 4.396 1.00 0.00 O ATOM 191 CB TYR A 14 -6.416 -3.088 6.550 1.00 0.00 C ATOM 192 CG TYR A 14 -7.586 -3.169 7.514 1.00 0.00 C ATOM 193 CD1 TYR A 14 -8.843 -3.600 7.068 1.00 0.00 C ATOM 194 CD2 TYR A 14 -7.410 -2.808 8.853 1.00 0.00 C ATOM 195 CE1 TYR A 14 -9.916 -3.673 7.960 1.00 0.00 C ATOM 196 CE2 TYR A 14 -8.488 -2.882 9.747 1.00 0.00 C ATOM 197 CZ TYR A 14 -9.741 -3.313 9.299 1.00 0.00 C ATOM 198 OH TYR A 14 -10.805 -3.384 10.178 1.00 0.00 O ATOM 0 H TYR A 14 -7.413 -4.306 4.726 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.484 -1.481 5.525 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.082 -4.091 6.285 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.574 -2.587 7.027 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.982 -3.876 6.033 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.444 -2.472 9.199 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.883 -4.008 7.614 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.351 -2.606 10.782 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.513 -3.100 11.069 1.00 0.00 H new ATOM 208 N HIS A 15 -5.703 -0.504 4.134 1.00 0.00 N ATOM 209 CA HIS A 15 -4.560 0.151 3.412 1.00 0.00 C ATOM 210 C HIS A 15 -3.242 -0.028 4.184 1.00 0.00 C ATOM 211 O HIS A 15 -2.195 -0.214 3.594 1.00 0.00 O ATOM 212 CB HIS A 15 -4.915 1.646 3.340 1.00 0.00 C ATOM 213 CG HIS A 15 -6.006 1.885 2.328 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.966 2.179 0.986 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.351 1.864 2.666 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.258 2.340 0.500 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -8.053 2.139 1.549 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.526 0.086 4.253 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.418 -0.291 2.426 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.238 1.996 4.320 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.030 2.223 3.071 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -5.115 2.266 0.430 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.761 1.664 3.645 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.554 2.577 -0.511 1.00 0.00 H new ATOM 225 N ALA A 16 -3.291 0.045 5.491 1.00 0.00 N ATOM 226 CA ALA A 16 -2.045 -0.096 6.316 1.00 0.00 C ATOM 227 C ALA A 16 -1.392 -1.481 6.156 1.00 0.00 C ATOM 228 O ALA A 16 -0.217 -1.642 6.428 1.00 0.00 O ATOM 229 CB ALA A 16 -2.500 0.108 7.761 1.00 0.00 C ATOM 0 H ALA A 16 -4.145 0.197 6.028 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.290 0.625 6.003 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.643 0.020 8.428 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.942 1.099 7.867 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.241 -0.649 8.020 1.00 0.00 H new ATOM 235 N ASP A 17 -2.118 -2.479 5.721 1.00 0.00 N ATOM 236 CA ASP A 17 -1.500 -3.832 5.555 1.00 0.00 C ATOM 237 C ASP A 17 -0.683 -3.871 4.257 1.00 0.00 C ATOM 238 O ASP A 17 -0.893 -4.705 3.398 1.00 0.00 O ATOM 239 CB ASP A 17 -2.676 -4.816 5.493 1.00 0.00 C ATOM 240 CG ASP A 17 -2.213 -6.192 5.961 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.217 -6.426 7.158 1.00 0.00 O ATOM 242 OD2 ASP A 17 -1.841 -6.992 5.122 1.00 0.00 O ATOM 0 H ASP A 17 -3.106 -2.418 5.475 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.820 -4.081 6.370 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.493 -4.462 6.121 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.060 -4.877 4.475 1.00 0.00 H new ATOM 247 N CYS A 18 0.243 -2.963 4.100 1.00 0.00 N ATOM 248 CA CYS A 18 1.065 -2.926 2.852 1.00 0.00 C ATOM 249 C CYS A 18 2.268 -1.992 3.027 1.00 0.00 C ATOM 250 O CYS A 18 2.601 -1.595 4.125 1.00 0.00 O ATOM 251 CB CYS A 18 0.112 -2.367 1.792 1.00 0.00 C ATOM 252 SG CYS A 18 0.377 -3.229 0.230 1.00 0.00 S ATOM 0 H CYS A 18 0.468 -2.241 4.785 1.00 0.00 H new ATOM 0 HA CYS A 18 1.465 -3.905 2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.921 -2.489 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.281 -1.298 1.663 1.00 0.00 H new ATOM 257 N CYS A 19 2.920 -1.634 1.949 1.00 0.00 N ATOM 258 CA CYS A 19 4.095 -0.711 2.044 1.00 0.00 C ATOM 259 C CYS A 19 3.733 0.657 1.452 1.00 0.00 C ATOM 260 O CYS A 19 4.261 1.674 1.857 1.00 0.00 O ATOM 261 CB CYS A 19 5.203 -1.373 1.224 1.00 0.00 C ATOM 262 SG CYS A 19 6.801 -1.186 2.068 1.00 0.00 S ATOM 0 H CYS A 19 2.689 -1.942 1.004 1.00 0.00 H new ATOM 0 HA CYS A 19 4.405 -0.546 3.076 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.979 -2.430 1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.251 -0.922 0.233 1.00 0.00 H new ATOM 0 HG CYS A 19 7.733 -1.754 1.363 1.00 0.00 H new ATOM 267 N ASN A 20 2.836 0.689 0.498 1.00 0.00 N ATOM 268 CA ASN A 20 2.439 1.988 -0.116 1.00 0.00 C ATOM 269 C ASN A 20 0.962 2.254 0.180 1.00 0.00 C ATOM 270 O ASN A 20 0.634 3.084 1.000 1.00 0.00 O ATOM 271 CB ASN A 20 2.688 1.849 -1.634 1.00 0.00 C ATOM 272 CG ASN A 20 3.846 0.882 -1.890 1.00 0.00 C ATOM 273 OD1 ASN A 20 4.988 1.291 -1.973 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.602 -0.387 -2.009 1.00 0.00 N ATOM 0 H ASN A 20 2.362 -0.131 0.119 1.00 0.00 H new ATOM 0 HA ASN A 20 3.011 2.825 0.285 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.786 1.487 -2.127 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.916 2.824 -2.064 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.368 -1.041 -2.172 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.644 -0.731 -1.939 1.00 0.00 H new ATOM 281 N CYS A 21 0.067 1.557 -0.472 1.00 0.00 N ATOM 282 CA CYS A 21 -1.391 1.777 -0.204 1.00 0.00 C ATOM 283 C CYS A 21 -2.225 0.601 -0.741 1.00 0.00 C ATOM 284 O CYS A 21 -1.817 -0.096 -1.649 1.00 0.00 O ATOM 285 CB CYS A 21 -1.742 3.076 -0.939 1.00 0.00 C ATOM 286 SG CYS A 21 -3.425 3.587 -0.490 1.00 0.00 S ATOM 0 H CYS A 21 0.278 0.849 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.605 1.845 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.030 3.859 -0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.670 2.928 -2.017 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.763 4.629 -1.190 1.00 0.00 H new ATOM 291 N CYS A 22 -3.395 0.385 -0.199 1.00 0.00 N ATOM 292 CA CYS A 22 -4.269 -0.726 -0.695 1.00 0.00 C ATOM 293 C CYS A 22 -5.579 -0.133 -1.229 1.00 0.00 C ATOM 294 O CYS A 22 -6.568 -0.072 -0.528 1.00 0.00 O ATOM 295 CB CYS A 22 -4.537 -1.625 0.518 1.00 0.00 C ATOM 296 SG CYS A 22 -4.545 -3.355 -0.015 1.00 0.00 S ATOM 0 H CYS A 22 -3.787 0.931 0.569 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.804 -1.292 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.771 -1.469 1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.494 -1.367 0.973 1.00 0.00 H new ATOM 301 N LEU A 23 -5.590 0.309 -2.459 1.00 0.00 N ATOM 302 CA LEU A 23 -6.835 0.917 -3.016 1.00 0.00 C ATOM 303 C LEU A 23 -7.766 -0.169 -3.556 1.00 0.00 C ATOM 304 O LEU A 23 -7.470 -1.327 -3.436 1.00 0.00 O ATOM 305 CB LEU A 23 -6.359 1.854 -4.133 1.00 0.00 C ATOM 306 CG LEU A 23 -6.594 3.311 -3.716 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.761 3.635 -2.474 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.175 4.236 -4.857 1.00 0.00 C ATOM 0 H LEU A 23 -4.796 0.276 -3.099 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.406 1.457 -2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.301 1.689 -4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.896 1.638 -5.056 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.651 3.455 -3.491 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.931 4.671 -2.182 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.053 2.975 -1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.704 3.490 -2.697 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.341 5.273 -4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.118 4.086 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.767 4.011 -5.744 1.00 0.00 H new ATOM 320 N SER A 24 -8.876 0.230 -4.146 1.00 0.00 N ATOM 321 CA SER A 24 -9.912 -0.711 -4.722 1.00 0.00 C ATOM 322 C SER A 24 -9.617 -2.212 -4.488 1.00 0.00 C ATOM 323 O SER A 24 -9.548 -2.990 -5.421 1.00 0.00 O ATOM 324 CB SER A 24 -9.904 -0.410 -6.222 1.00 0.00 C ATOM 325 OG SER A 24 -9.632 0.975 -6.446 1.00 0.00 O ATOM 0 H SER A 24 -9.119 1.214 -4.258 1.00 0.00 H new ATOM 0 HA SER A 24 -10.872 -0.546 -4.233 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.150 -1.021 -6.719 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.867 -0.674 -6.658 1.00 0.00 H new ATOM 0 HG SER A 24 -9.628 1.156 -7.409 1.00 0.00 H new ATOM 331 N GLY A 25 -9.477 -2.620 -3.251 1.00 0.00 N ATOM 332 CA GLY A 25 -9.223 -4.055 -2.939 1.00 0.00 C ATOM 333 C GLY A 25 -7.881 -4.547 -3.506 1.00 0.00 C ATOM 334 O GLY A 25 -7.762 -5.699 -3.852 1.00 0.00 O ATOM 0 H GLY A 25 -9.529 -2.009 -2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.232 -4.197 -1.858 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.031 -4.662 -3.347 1.00 0.00 H new ATOM 338 N ILE A 26 -6.871 -3.706 -3.599 1.00 0.00 N ATOM 339 CA ILE A 26 -5.542 -4.161 -4.135 1.00 0.00 C ATOM 340 C ILE A 26 -4.401 -3.420 -3.435 1.00 0.00 C ATOM 341 O ILE A 26 -4.542 -2.283 -3.040 1.00 0.00 O ATOM 342 CB ILE A 26 -5.483 -3.820 -5.634 1.00 0.00 C ATOM 343 CG1 ILE A 26 -6.882 -3.726 -6.256 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.667 -4.896 -6.353 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.396 -5.119 -6.640 1.00 0.00 C ATOM 0 H ILE A 26 -6.911 -2.724 -3.326 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.436 -5.232 -3.965 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.012 -2.844 -5.746 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.569 -3.261 -5.550 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.851 -3.087 -7.139 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.618 -4.665 -7.417 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.658 -4.924 -5.941 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.143 -5.867 -6.214 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.390 -5.032 -7.080 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.717 -5.570 -7.364 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.447 -5.746 -5.750 1.00 0.00 H new ATOM 357 N CYS A 27 -3.261 -4.051 -3.311 1.00 0.00 N ATOM 358 CA CYS A 27 -2.091 -3.372 -2.666 1.00 0.00 C ATOM 359 C CYS A 27 -1.174 -2.785 -3.748 1.00 0.00 C ATOM 360 O CYS A 27 -0.482 -3.514 -4.430 1.00 0.00 O ATOM 361 CB CYS A 27 -1.361 -4.475 -1.897 1.00 0.00 C ATOM 362 SG CYS A 27 -1.396 -4.123 -0.126 1.00 0.00 S ATOM 0 H CYS A 27 -3.088 -5.005 -3.627 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.395 -2.554 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.831 -5.439 -2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.329 -4.547 -2.241 1.00 0.00 H new ATOM 367 N ALA A 28 -1.167 -1.490 -3.915 1.00 0.00 N ATOM 368 CA ALA A 28 -0.291 -0.873 -4.963 1.00 0.00 C ATOM 369 C ALA A 28 -0.045 0.608 -4.645 1.00 0.00 C ATOM 370 O ALA A 28 -0.623 1.142 -3.720 1.00 0.00 O ATOM 371 CB ALA A 28 -1.086 -1.015 -6.267 1.00 0.00 C ATOM 0 H ALA A 28 -1.727 -0.831 -3.375 1.00 0.00 H new ATOM 0 HA ALA A 28 0.687 -1.351 -5.021 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.514 -0.586 -7.090 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.273 -2.070 -6.466 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.036 -0.489 -6.173 1.00 0.00 H new