USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=7 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= -2.23 F(o=-3.9,f=-2.4) USER MOD Set 1.2: A 21 CYS SG : rot -83:sc= -0.216 USER MOD Single : A 6 LYS NZ :NH3+ 151:sc= 1.04 (180deg=1.01) USER MOD Single : A 10 LYS NZ :NH3+ -148:sc= -0.0246 (180deg=-0.806) 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= -0.296 X(o=-0.3,f=-0.0021) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 3.944 -6.027 3.414 1.00 0.00 N ATOM 67 CA LYS A 6 3.137 -7.267 3.536 1.00 0.00 C ATOM 68 C LYS A 6 2.976 -7.936 2.165 1.00 0.00 C ATOM 69 O LYS A 6 3.197 -9.119 2.025 1.00 0.00 O ATOM 70 CB LYS A 6 1.805 -6.768 4.122 1.00 0.00 C ATOM 71 CG LYS A 6 0.652 -6.900 3.118 1.00 0.00 C ATOM 72 CD LYS A 6 -0.684 -6.861 3.863 1.00 0.00 C ATOM 73 CE LYS A 6 -1.058 -8.270 4.343 1.00 0.00 C ATOM 74 NZ LYS A 6 -1.250 -8.146 5.814 1.00 0.00 N ATOM 0 HA LYS A 6 3.589 -8.033 4.166 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.569 -7.336 5.022 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.908 -5.725 4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.697 -6.091 2.389 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.744 -7.834 2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.615 -6.184 4.714 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.464 -6.472 3.208 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.967 -8.623 3.856 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.272 -8.987 4.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.941 -8.854 6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.343 -8.304 6.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.601 -7.193 6.039 1.00 0.00 H new ATOM 88 N ALA A 7 2.595 -7.191 1.158 1.00 0.00 N ATOM 89 CA ALA A 7 2.421 -7.786 -0.203 1.00 0.00 C ATOM 90 C ALA A 7 2.238 -6.679 -1.249 1.00 0.00 C ATOM 91 O ALA A 7 2.406 -5.508 -0.958 1.00 0.00 O ATOM 92 CB ALA A 7 1.152 -8.649 -0.110 1.00 0.00 C ATOM 0 H ALA A 7 2.396 -6.192 1.220 1.00 0.00 H new ATOM 0 HA ALA A 7 3.289 -8.371 -0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.960 -9.119 -1.075 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.291 -9.420 0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.304 -8.021 0.163 1.00 0.00 H new ATOM 98 N ASP A 8 1.889 -7.051 -2.458 1.00 0.00 N ATOM 99 CA ASP A 8 1.681 -6.060 -3.556 1.00 0.00 C ATOM 100 C ASP A 8 0.854 -6.701 -4.670 1.00 0.00 C ATOM 101 O ASP A 8 0.837 -7.909 -4.815 1.00 0.00 O ATOM 102 CB ASP A 8 3.084 -5.710 -4.065 1.00 0.00 C ATOM 103 CG ASP A 8 3.825 -6.982 -4.504 1.00 0.00 C ATOM 104 OD1 ASP A 8 4.254 -7.729 -3.639 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.959 -7.187 -5.697 1.00 0.00 O ATOM 0 H ASP A 8 1.737 -8.021 -2.733 1.00 0.00 H new ATOM 0 HA ASP A 8 1.147 -5.172 -3.217 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.012 -5.016 -4.902 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.647 -5.205 -3.280 1.00 0.00 H new ATOM 110 N GLU A 9 0.145 -5.909 -5.432 1.00 0.00 N ATOM 111 CA GLU A 9 -0.721 -6.471 -6.522 1.00 0.00 C ATOM 112 C GLU A 9 -1.599 -7.599 -5.956 1.00 0.00 C ATOM 113 O GLU A 9 -2.025 -8.498 -6.663 1.00 0.00 O ATOM 114 CB GLU A 9 0.233 -7.008 -7.596 1.00 0.00 C ATOM 115 CG GLU A 9 1.280 -5.940 -7.962 1.00 0.00 C ATOM 116 CD GLU A 9 0.782 -5.102 -9.137 1.00 0.00 C ATOM 117 OE1 GLU A 9 -0.212 -4.418 -8.979 1.00 0.00 O ATOM 118 OE2 GLU A 9 1.400 -5.164 -10.187 1.00 0.00 O ATOM 0 H GLU A 9 0.126 -4.893 -5.349 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.388 -5.717 -6.940 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.732 -7.907 -7.233 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.331 -7.293 -8.484 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.472 -5.298 -7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.225 -6.418 -8.220 1.00 0.00 H new ATOM 125 N LYS A 10 -1.871 -7.545 -4.677 1.00 0.00 N ATOM 126 CA LYS A 10 -2.716 -8.575 -4.019 1.00 0.00 C ATOM 127 C LYS A 10 -3.803 -7.862 -3.215 1.00 0.00 C ATOM 128 O LYS A 10 -3.592 -6.763 -2.734 1.00 0.00 O ATOM 129 CB LYS A 10 -1.761 -9.360 -3.106 1.00 0.00 C ATOM 130 CG LYS A 10 -0.861 -10.263 -3.966 1.00 0.00 C ATOM 131 CD LYS A 10 0.287 -10.830 -3.114 1.00 0.00 C ATOM 132 CE LYS A 10 1.635 -10.616 -3.824 1.00 0.00 C ATOM 133 NZ LYS A 10 1.513 -11.307 -5.139 1.00 0.00 N ATOM 0 H LYS A 10 -1.533 -6.813 -4.052 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.212 -9.247 -4.720 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.151 -8.672 -2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.330 -9.963 -2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.448 -11.079 -4.388 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.456 -9.695 -4.804 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.300 -10.343 -2.139 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.126 -11.893 -2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.843 -9.554 -3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.456 -11.030 -3.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.442 -11.677 -5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.838 -12.094 -5.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.174 -10.633 -5.855 1.00 0.00 H new ATOM 162 N CYS A 12 -6.386 -6.591 -0.397 1.00 0.00 N ATOM 163 CA CYS A 12 -6.234 -6.239 1.050 1.00 0.00 C ATOM 164 C CYS A 12 -7.236 -5.127 1.382 1.00 0.00 C ATOM 165 O CYS A 12 -7.710 -4.441 0.497 1.00 0.00 O ATOM 166 CB CYS A 12 -4.795 -5.745 1.213 1.00 0.00 C ATOM 167 SG CYS A 12 -4.446 -4.457 -0.009 1.00 0.00 S ATOM 0 HA CYS A 12 -6.426 -7.080 1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.647 -5.354 2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.100 -6.575 1.088 1.00 0.00 H new ATOM 172 N GLU A 13 -7.582 -4.949 2.629 1.00 0.00 N ATOM 173 CA GLU A 13 -8.580 -3.887 2.975 1.00 0.00 C ATOM 174 C GLU A 13 -7.920 -2.676 3.658 1.00 0.00 C ATOM 175 O GLU A 13 -8.156 -1.541 3.288 1.00 0.00 O ATOM 176 CB GLU A 13 -9.567 -4.567 3.926 1.00 0.00 C ATOM 177 CG GLU A 13 -10.993 -4.365 3.412 1.00 0.00 C ATOM 178 CD GLU A 13 -11.280 -5.367 2.294 1.00 0.00 C ATOM 179 OE1 GLU A 13 -11.657 -6.484 2.598 1.00 0.00 O ATOM 180 OE2 GLU A 13 -11.110 -5.002 1.147 1.00 0.00 O ATOM 0 H GLU A 13 -7.223 -5.486 3.418 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.063 -3.494 2.080 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -9.343 -5.631 3.999 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.468 -4.151 4.928 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.706 -4.498 4.226 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.117 -3.347 3.043 1.00 0.00 H new ATOM 187 N TYR A 14 -7.119 -2.899 4.663 1.00 0.00 N ATOM 188 CA TYR A 14 -6.475 -1.750 5.376 1.00 0.00 C ATOM 189 C TYR A 14 -5.355 -1.137 4.527 1.00 0.00 C ATOM 190 O TYR A 14 -4.559 -1.837 3.931 1.00 0.00 O ATOM 191 CB TYR A 14 -5.922 -2.340 6.676 1.00 0.00 C ATOM 192 CG TYR A 14 -7.066 -2.656 7.606 1.00 0.00 C ATOM 193 CD1 TYR A 14 -7.570 -1.668 8.462 1.00 0.00 C ATOM 194 CD2 TYR A 14 -7.637 -3.938 7.607 1.00 0.00 C ATOM 195 CE1 TYR A 14 -8.636 -1.961 9.322 1.00 0.00 C ATOM 196 CE2 TYR A 14 -8.703 -4.230 8.467 1.00 0.00 C ATOM 197 CZ TYR A 14 -9.204 -3.243 9.320 1.00 0.00 C ATOM 198 OH TYR A 14 -10.254 -3.533 10.165 1.00 0.00 O ATOM 0 H TYR A 14 -6.880 -3.823 5.024 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.183 -0.944 5.569 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.350 -3.243 6.464 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.239 -1.634 7.148 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.136 -0.679 8.459 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.254 -4.700 6.944 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.020 -1.201 9.986 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.138 -5.218 8.471 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.530 -4.465 10.036 1.00 0.00 H new ATOM 208 N HIS A 15 -5.296 0.171 4.463 1.00 0.00 N ATOM 209 CA HIS A 15 -4.229 0.840 3.643 1.00 0.00 C ATOM 210 C HIS A 15 -2.874 0.761 4.362 1.00 0.00 C ATOM 211 O HIS A 15 -1.875 0.387 3.774 1.00 0.00 O ATOM 212 CB HIS A 15 -4.667 2.305 3.487 1.00 0.00 C ATOM 213 CG HIS A 15 -5.831 2.411 2.534 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.897 2.603 1.171 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.146 2.341 2.965 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.228 2.652 0.769 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -7.936 2.490 1.886 1.00 0.00 N flip ATOM 0 H HIS A 15 -5.937 0.805 4.940 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.109 0.355 2.674 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.947 2.712 4.459 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.833 2.903 3.119 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.477 2.194 3.982 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.606 2.791 -0.233 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.955 2.480 1.919 1.00 0.00 H new ATOM 225 N ALA A 16 -2.836 1.112 5.626 1.00 0.00 N ATOM 226 CA ALA A 16 -1.549 1.068 6.399 1.00 0.00 C ATOM 227 C ALA A 16 -0.954 -0.351 6.425 1.00 0.00 C ATOM 228 O ALA A 16 0.230 -0.529 6.644 1.00 0.00 O ATOM 229 CB ALA A 16 -1.922 1.505 7.817 1.00 0.00 C ATOM 0 H ALA A 16 -3.645 1.429 6.160 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.794 1.710 5.945 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.032 1.499 8.446 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.340 2.511 7.790 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.661 0.817 8.227 1.00 0.00 H new ATOM 235 N ASP A 17 -1.759 -1.364 6.200 1.00 0.00 N ATOM 236 CA ASP A 17 -1.234 -2.772 6.212 1.00 0.00 C ATOM 237 C ASP A 17 -0.189 -2.991 5.099 1.00 0.00 C ATOM 238 O ASP A 17 0.501 -3.992 5.078 1.00 0.00 O ATOM 239 CB ASP A 17 -2.466 -3.658 5.969 1.00 0.00 C ATOM 240 CG ASP A 17 -2.345 -4.953 6.768 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.037 -4.885 7.947 1.00 0.00 O ATOM 242 OD2 ASP A 17 -2.567 -6.001 6.191 1.00 0.00 O ATOM 0 H ASP A 17 -2.757 -1.278 6.008 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.733 -3.003 7.152 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.371 -3.125 6.261 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.558 -3.884 4.907 1.00 0.00 H new ATOM 247 N CYS A 18 -0.066 -2.067 4.178 1.00 0.00 N ATOM 248 CA CYS A 18 0.934 -2.221 3.077 1.00 0.00 C ATOM 249 C CYS A 18 1.958 -1.074 3.125 1.00 0.00 C ATOM 250 O CYS A 18 1.716 -0.052 3.728 1.00 0.00 O ATOM 251 CB CYS A 18 0.107 -2.157 1.792 1.00 0.00 C ATOM 252 SG CYS A 18 -0.256 -3.838 1.229 1.00 0.00 S ATOM 0 H CYS A 18 -0.617 -1.210 4.142 1.00 0.00 H new ATOM 0 HA CYS A 18 1.501 -3.149 3.153 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.820 -1.613 1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.653 -1.613 1.021 1.00 0.00 H new ATOM 257 N CYS A 19 3.096 -1.235 2.487 1.00 0.00 N ATOM 258 CA CYS A 19 4.132 -0.141 2.506 1.00 0.00 C ATOM 259 C CYS A 19 3.599 1.132 1.828 1.00 0.00 C ATOM 260 O CYS A 19 4.106 2.209 2.052 1.00 0.00 O ATOM 261 CB CYS A 19 5.338 -0.681 1.728 1.00 0.00 C ATOM 262 SG CYS A 19 6.530 -1.473 2.852 1.00 0.00 S ATOM 0 H CYS A 19 3.354 -2.068 1.957 1.00 0.00 H new ATOM 0 HA CYS A 19 4.396 0.126 3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.002 -1.400 0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.824 0.133 1.190 1.00 0.00 H new ATOM 0 HG CYS A 19 7.539 -1.923 2.167 1.00 0.00 H new ATOM 267 N ASN A 20 2.591 1.020 0.999 1.00 0.00 N ATOM 268 CA ASN A 20 2.042 2.233 0.318 1.00 0.00 C ATOM 269 C ASN A 20 0.553 2.375 0.662 1.00 0.00 C ATOM 270 O ASN A 20 0.191 3.123 1.547 1.00 0.00 O ATOM 271 CB ASN A 20 2.256 2.027 -1.198 1.00 0.00 C ATOM 272 CG ASN A 20 3.432 1.076 -1.451 1.00 0.00 C ATOM 273 OD1 ASN A 20 4.548 1.506 -1.643 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.227 -0.210 -1.451 1.00 0.00 N ATOM 0 H ASN A 20 2.125 0.143 0.765 1.00 0.00 H new ATOM 0 HA ASN A 20 2.540 3.147 0.642 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.350 1.621 -1.647 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.447 2.987 -1.678 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.004 -0.850 -1.612 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.289 -0.577 -1.290 1.00 0.00 H new ATOM 281 N CYS A 21 -0.319 1.657 -0.009 1.00 0.00 N ATOM 282 CA CYS A 21 -1.772 1.767 0.322 1.00 0.00 C ATOM 283 C CYS A 21 -2.555 0.566 -0.232 1.00 0.00 C ATOM 284 O CYS A 21 -2.078 -0.168 -1.077 1.00 0.00 O ATOM 285 CB CYS A 21 -2.242 3.072 -0.339 1.00 0.00 C ATOM 286 SG CYS A 21 -2.932 4.170 0.932 1.00 0.00 S ATOM 0 H CYS A 21 -0.089 1.008 -0.762 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.939 1.773 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.408 3.559 -0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.993 2.859 -1.099 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.171 3.849 1.157 1.00 0.00 H new ATOM 291 N CYS A 22 -3.761 0.382 0.233 1.00 0.00 N ATOM 292 CA CYS A 22 -4.613 -0.743 -0.266 1.00 0.00 C ATOM 293 C CYS A 22 -5.920 -0.156 -0.814 1.00 0.00 C ATOM 294 O CYS A 22 -6.873 0.034 -0.088 1.00 0.00 O ATOM 295 CB CYS A 22 -4.901 -1.628 0.952 1.00 0.00 C ATOM 296 SG CYS A 22 -3.660 -2.941 1.072 1.00 0.00 S ATOM 0 H CYS A 22 -4.199 0.967 0.944 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.129 -1.315 -1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.893 -1.025 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.896 -2.064 0.868 1.00 0.00 H new ATOM 301 N LEU A 23 -5.966 0.143 -2.081 1.00 0.00 N ATOM 302 CA LEU A 23 -7.208 0.731 -2.664 1.00 0.00 C ATOM 303 C LEU A 23 -8.139 -0.395 -3.119 1.00 0.00 C ATOM 304 O LEU A 23 -7.796 -1.538 -3.000 1.00 0.00 O ATOM 305 CB LEU A 23 -6.738 1.584 -3.844 1.00 0.00 C ATOM 306 CG LEU A 23 -6.900 3.068 -3.508 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.964 3.442 -2.350 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.547 3.913 -4.735 1.00 0.00 C ATOM 0 H LEU A 23 -5.199 0.007 -2.740 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.768 1.334 -1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.695 1.365 -4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.316 1.338 -4.735 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.933 3.258 -3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.082 4.499 -2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.213 2.844 -1.473 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.931 3.248 -2.640 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.663 4.970 -4.495 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.515 3.718 -5.026 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.212 3.653 -5.559 1.00 0.00 H new ATOM 320 N SER A 24 -9.302 -0.054 -3.628 1.00 0.00 N ATOM 321 CA SER A 24 -10.340 -1.055 -4.098 1.00 0.00 C ATOM 322 C SER A 24 -9.971 -2.533 -3.821 1.00 0.00 C ATOM 323 O SER A 24 -9.927 -3.356 -4.719 1.00 0.00 O ATOM 324 CB SER A 24 -10.454 -0.808 -5.605 1.00 0.00 C ATOM 325 OG SER A 24 -11.518 0.106 -5.860 1.00 0.00 O ATOM 0 H SER A 24 -9.593 0.917 -3.745 1.00 0.00 H new ATOM 0 HA SER A 24 -11.273 -0.908 -3.553 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.516 -0.407 -5.990 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.636 -1.748 -6.125 1.00 0.00 H new ATOM 0 HG SER A 24 -11.589 0.265 -6.824 1.00 0.00 H new ATOM 331 N GLY A 25 -9.751 -2.870 -2.569 1.00 0.00 N ATOM 332 CA GLY A 25 -9.425 -4.282 -2.192 1.00 0.00 C ATOM 333 C GLY A 25 -8.087 -4.771 -2.783 1.00 0.00 C ATOM 334 O GLY A 25 -7.943 -5.946 -3.014 1.00 0.00 O ATOM 0 H GLY A 25 -9.784 -2.218 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.387 -4.362 -1.106 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.227 -4.937 -2.532 1.00 0.00 H new ATOM 338 N ILE A 26 -7.103 -3.911 -3.014 1.00 0.00 N ATOM 339 CA ILE A 26 -5.779 -4.396 -3.572 1.00 0.00 C ATOM 340 C ILE A 26 -4.619 -3.595 -2.965 1.00 0.00 C ATOM 341 O ILE A 26 -4.777 -2.445 -2.596 1.00 0.00 O ATOM 342 CB ILE A 26 -5.789 -4.167 -5.097 1.00 0.00 C ATOM 343 CG1 ILE A 26 -7.215 -4.219 -5.660 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.927 -5.242 -5.776 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.668 -5.673 -5.825 1.00 0.00 C ATOM 0 H ILE A 26 -7.158 -2.907 -2.843 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.647 -5.451 -3.332 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.382 -3.176 -5.299 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.896 -3.692 -4.992 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.253 -3.708 -6.622 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.931 -5.084 -6.854 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.905 -5.177 -5.404 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.333 -6.229 -5.552 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.682 -5.695 -6.225 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.996 -6.188 -6.511 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.650 -6.172 -4.856 1.00 0.00 H new ATOM 357 N CYS A 27 -3.448 -4.186 -2.874 1.00 0.00 N ATOM 358 CA CYS A 27 -2.275 -3.457 -2.306 1.00 0.00 C ATOM 359 C CYS A 27 -1.362 -2.973 -3.438 1.00 0.00 C ATOM 360 O CYS A 27 -0.665 -3.751 -4.061 1.00 0.00 O ATOM 361 CB CYS A 27 -1.545 -4.483 -1.434 1.00 0.00 C ATOM 362 SG CYS A 27 -0.030 -3.744 -0.776 1.00 0.00 S ATOM 0 H CYS A 27 -3.258 -5.143 -3.170 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.574 -2.579 -1.733 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.190 -4.806 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.305 -5.370 -2.020 1.00 0.00 H new ATOM 367 N ALA A 28 -1.357 -1.696 -3.711 1.00 0.00 N ATOM 368 CA ALA A 28 -0.488 -1.166 -4.811 1.00 0.00 C ATOM 369 C ALA A 28 -0.187 0.321 -4.591 1.00 0.00 C ATOM 370 O ALA A 28 -0.832 0.967 -3.781 1.00 0.00 O ATOM 371 CB ALA A 28 -1.304 -1.358 -6.097 1.00 0.00 C ATOM 0 H ALA A 28 -1.915 -0.995 -3.223 1.00 0.00 H new ATOM 0 HA ALA A 28 0.472 -1.681 -4.853 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.731 -0.992 -6.949 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.523 -2.417 -6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.238 -0.802 -6.022 1.00 0.00 H new