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 :FLIP no HD1:sc= -1.37 F(o=-7!,f=-0.39) USER MOD Set 1.2: A 21 CYS SG : rot -72:sc= 0.987 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= -0.715 X(o=-0.72,f=-0.35) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00301 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 5.077 -6.008 3.116 1.00 0.00 N ATOM 67 CA LYS A 6 4.094 -7.067 3.513 1.00 0.00 C ATOM 68 C LYS A 6 3.538 -7.752 2.260 1.00 0.00 C ATOM 69 O LYS A 6 3.685 -8.945 2.075 1.00 0.00 O ATOM 70 CB LYS A 6 2.989 -6.325 4.274 1.00 0.00 C ATOM 71 CG LYS A 6 3.579 -5.629 5.510 1.00 0.00 C ATOM 72 CD LYS A 6 3.672 -6.623 6.676 1.00 0.00 C ATOM 73 CE LYS A 6 5.047 -7.308 6.675 1.00 0.00 C ATOM 74 NZ LYS A 6 5.038 -8.230 7.849 1.00 0.00 N ATOM 0 HA LYS A 6 4.543 -7.847 4.128 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.518 -5.589 3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.211 -7.026 4.578 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.568 -5.234 5.278 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.955 -4.781 5.793 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.517 -6.103 7.621 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.884 -7.371 6.590 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.211 -7.856 5.747 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.850 -6.575 6.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.949 -8.729 7.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.889 -7.682 8.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.270 -8.923 7.740 1.00 0.00 H new ATOM 88 N ALA A 7 2.919 -6.999 1.395 1.00 0.00 N ATOM 89 CA ALA A 7 2.356 -7.574 0.136 1.00 0.00 C ATOM 90 C ALA A 7 1.969 -6.434 -0.807 1.00 0.00 C ATOM 91 O ALA A 7 1.754 -5.320 -0.371 1.00 0.00 O ATOM 92 CB ALA A 7 1.118 -8.357 0.569 1.00 0.00 C ATOM 0 H ALA A 7 2.776 -5.995 1.506 1.00 0.00 H new ATOM 0 HA ALA A 7 3.066 -8.212 -0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.649 -8.809 -0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.409 -9.139 1.270 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.411 -7.682 1.051 1.00 0.00 H new ATOM 98 N ASP A 8 1.871 -6.701 -2.082 1.00 0.00 N ATOM 99 CA ASP A 8 1.487 -5.635 -3.049 1.00 0.00 C ATOM 100 C ASP A 8 0.793 -6.263 -4.259 1.00 0.00 C ATOM 101 O ASP A 8 0.880 -7.459 -4.480 1.00 0.00 O ATOM 102 CB ASP A 8 2.796 -4.943 -3.452 1.00 0.00 C ATOM 103 CG ASP A 8 2.666 -3.447 -3.182 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.692 -3.065 -2.020 1.00 0.00 O ATOM 105 OD2 ASP A 8 2.532 -2.706 -4.139 1.00 0.00 O ATOM 0 H ASP A 8 2.042 -7.617 -2.496 1.00 0.00 H new ATOM 0 HA ASP A 8 0.788 -4.917 -2.619 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.631 -5.357 -2.887 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.006 -5.119 -4.507 1.00 0.00 H new ATOM 110 N GLU A 9 0.067 -5.471 -5.015 1.00 0.00 N ATOM 111 CA GLU A 9 -0.692 -6.002 -6.196 1.00 0.00 C ATOM 112 C GLU A 9 -1.622 -7.141 -5.750 1.00 0.00 C ATOM 113 O GLU A 9 -2.113 -7.910 -6.551 1.00 0.00 O ATOM 114 CB GLU A 9 0.366 -6.496 -7.187 1.00 0.00 C ATOM 115 CG GLU A 9 -0.270 -6.688 -8.571 1.00 0.00 C ATOM 116 CD GLU A 9 0.613 -6.066 -9.649 1.00 0.00 C ATOM 117 OE1 GLU A 9 1.671 -6.607 -9.909 1.00 0.00 O ATOM 118 OE2 GLU A 9 0.214 -5.059 -10.209 1.00 0.00 O ATOM 0 H GLU A 9 -0.033 -4.467 -4.862 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.324 -5.243 -6.656 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.184 -5.778 -7.249 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.793 -7.436 -6.839 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.407 -7.751 -8.772 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.259 -6.229 -8.591 1.00 0.00 H new ATOM 125 N LYS A 10 -1.882 -7.240 -4.472 1.00 0.00 N ATOM 126 CA LYS A 10 -2.785 -8.300 -3.967 1.00 0.00 C ATOM 127 C LYS A 10 -4.047 -7.634 -3.422 1.00 0.00 C ATOM 128 O LYS A 10 -3.966 -6.593 -2.797 1.00 0.00 O ATOM 129 CB LYS A 10 -2.006 -8.996 -2.847 1.00 0.00 C ATOM 130 CG LYS A 10 -2.358 -10.490 -2.822 1.00 0.00 C ATOM 131 CD LYS A 10 -1.606 -11.183 -1.678 1.00 0.00 C ATOM 132 CE LYS A 10 -2.426 -12.372 -1.152 1.00 0.00 C ATOM 133 NZ LYS A 10 -2.147 -13.494 -2.097 1.00 0.00 N ATOM 0 H LYS A 10 -1.500 -6.623 -3.755 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.085 -9.015 -4.733 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.935 -8.868 -3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.246 -8.540 -1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.433 -10.617 -2.693 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.095 -10.951 -3.774 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.633 -11.528 -2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.421 -10.474 -0.872 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.133 -12.633 -0.135 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.490 -12.135 -1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.675 -14.339 -1.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.443 -13.222 -3.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.128 -13.704 -2.096 1.00 0.00 H new ATOM 162 N CYS A 12 -6.958 -6.540 -1.152 1.00 0.00 N ATOM 163 CA CYS A 12 -7.077 -6.420 0.331 1.00 0.00 C ATOM 164 C CYS A 12 -8.107 -5.333 0.669 1.00 0.00 C ATOM 165 O CYS A 12 -8.651 -4.699 -0.217 1.00 0.00 O ATOM 166 CB CYS A 12 -5.663 -6.044 0.812 1.00 0.00 C ATOM 167 SG CYS A 12 -5.624 -4.344 1.435 1.00 0.00 S ATOM 0 HA CYS A 12 -7.420 -7.335 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.347 -6.731 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.955 -6.151 -0.009 1.00 0.00 H new ATOM 172 N GLU A 13 -8.382 -5.113 1.928 1.00 0.00 N ATOM 173 CA GLU A 13 -9.383 -4.061 2.301 1.00 0.00 C ATOM 174 C GLU A 13 -8.729 -2.941 3.130 1.00 0.00 C ATOM 175 O GLU A 13 -9.097 -1.787 3.017 1.00 0.00 O ATOM 176 CB GLU A 13 -10.489 -4.776 3.104 1.00 0.00 C ATOM 177 CG GLU A 13 -9.901 -5.839 4.048 1.00 0.00 C ATOM 178 CD GLU A 13 -11.037 -6.571 4.765 1.00 0.00 C ATOM 179 OE1 GLU A 13 -11.558 -6.028 5.722 1.00 0.00 O ATOM 180 OE2 GLU A 13 -11.372 -7.666 4.340 1.00 0.00 O ATOM 0 H GLU A 13 -7.961 -5.611 2.712 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.795 -3.581 1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -11.051 -4.044 3.684 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.193 -5.247 2.417 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -9.297 -6.549 3.482 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -9.241 -5.368 4.776 1.00 0.00 H new ATOM 187 N TYR A 14 -7.770 -3.259 3.963 1.00 0.00 N ATOM 188 CA TYR A 14 -7.112 -2.191 4.782 1.00 0.00 C ATOM 189 C TYR A 14 -6.055 -1.461 3.950 1.00 0.00 C ATOM 190 O TYR A 14 -5.207 -2.070 3.322 1.00 0.00 O ATOM 191 CB TYR A 14 -6.471 -2.916 5.969 1.00 0.00 C ATOM 192 CG TYR A 14 -7.449 -2.942 7.121 1.00 0.00 C ATOM 193 CD1 TYR A 14 -8.595 -3.748 7.048 1.00 0.00 C ATOM 194 CD2 TYR A 14 -7.217 -2.153 8.258 1.00 0.00 C ATOM 195 CE1 TYR A 14 -9.505 -3.767 8.112 1.00 0.00 C ATOM 196 CE2 TYR A 14 -8.129 -2.175 9.322 1.00 0.00 C ATOM 197 CZ TYR A 14 -9.270 -2.980 9.247 1.00 0.00 C ATOM 198 OH TYR A 14 -10.166 -3.005 10.296 1.00 0.00 O ATOM 0 H TYR A 14 -7.415 -4.204 4.112 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.824 -1.437 5.117 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.197 -3.932 5.685 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.553 -2.410 6.267 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.775 -4.353 6.172 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.337 -1.530 8.313 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.387 -4.388 8.058 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.951 -1.571 10.199 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.856 -2.404 11.005 1.00 0.00 H new ATOM 208 N HIS A 15 -6.107 -0.157 3.929 1.00 0.00 N ATOM 209 CA HIS A 15 -5.118 0.623 3.120 1.00 0.00 C ATOM 210 C HIS A 15 -3.696 0.521 3.698 1.00 0.00 C ATOM 211 O HIS A 15 -2.734 0.531 2.959 1.00 0.00 O ATOM 212 CB HIS A 15 -5.593 2.080 3.167 1.00 0.00 C ATOM 213 CG HIS A 15 -6.620 2.336 2.089 1.00 0.00 C ATOM 214 ND1 HIS A 15 -6.501 2.708 0.766 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.983 2.239 2.326 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.763 2.845 0.201 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -8.618 2.551 1.181 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.791 0.405 4.436 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.068 0.233 2.103 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.022 2.298 4.145 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.744 2.750 3.035 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.450 1.963 3.260 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.000 3.129 -0.814 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.632 2.561 1.076 1.00 0.00 H new ATOM 225 N ALA A 16 -3.550 0.457 4.999 1.00 0.00 N ATOM 226 CA ALA A 16 -2.170 0.401 5.590 1.00 0.00 C ATOM 227 C ALA A 16 -1.682 -1.042 5.828 1.00 0.00 C ATOM 228 O ALA A 16 -0.830 -1.270 6.667 1.00 0.00 O ATOM 229 CB ALA A 16 -2.294 1.138 6.925 1.00 0.00 C ATOM 0 H ALA A 16 -4.315 0.441 5.673 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.441 0.846 4.913 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.327 1.145 7.428 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.618 2.163 6.746 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.026 0.631 7.554 1.00 0.00 H new ATOM 235 N ASP A 17 -2.185 -2.009 5.102 1.00 0.00 N ATOM 236 CA ASP A 17 -1.708 -3.415 5.313 1.00 0.00 C ATOM 237 C ASP A 17 -0.351 -3.628 4.620 1.00 0.00 C ATOM 238 O ASP A 17 0.443 -4.453 5.027 1.00 0.00 O ATOM 239 CB ASP A 17 -2.783 -4.315 4.688 1.00 0.00 C ATOM 240 CG ASP A 17 -2.608 -5.746 5.202 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.810 -5.962 6.386 1.00 0.00 O ATOM 242 OD2 ASP A 17 -2.279 -6.603 4.400 1.00 0.00 O ATOM 0 H ASP A 17 -2.896 -1.891 4.381 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.564 -3.640 6.370 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.776 -3.944 4.942 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.703 -4.295 3.601 1.00 0.00 H new ATOM 247 N CYS A 18 -0.083 -2.883 3.574 1.00 0.00 N ATOM 248 CA CYS A 18 1.221 -3.033 2.846 1.00 0.00 C ATOM 249 C CYS A 18 2.107 -1.799 3.087 1.00 0.00 C ATOM 250 O CYS A 18 1.877 -1.043 4.005 1.00 0.00 O ATOM 251 CB CYS A 18 0.827 -3.158 1.372 1.00 0.00 C ATOM 252 SG CYS A 18 -0.431 -4.447 1.208 1.00 0.00 S ATOM 0 H CYS A 18 -0.711 -2.176 3.191 1.00 0.00 H new ATOM 0 HA CYS A 18 1.798 -3.894 3.183 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.443 -2.207 1.003 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.700 -3.405 0.768 1.00 0.00 H new ATOM 257 N CYS A 19 3.123 -1.588 2.283 1.00 0.00 N ATOM 258 CA CYS A 19 4.006 -0.398 2.516 1.00 0.00 C ATOM 259 C CYS A 19 3.496 0.859 1.791 1.00 0.00 C ATOM 260 O CYS A 19 4.163 1.872 1.786 1.00 0.00 O ATOM 261 CB CYS A 19 5.392 -0.790 1.994 1.00 0.00 C ATOM 262 SG CYS A 19 6.577 -0.708 3.361 1.00 0.00 S ATOM 0 H CYS A 19 3.377 -2.176 1.489 1.00 0.00 H new ATOM 0 HA CYS A 19 4.023 -0.144 3.576 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.367 -1.797 1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.696 -0.119 1.191 1.00 0.00 H new ATOM 0 HG CYS A 19 7.758 -1.041 2.932 1.00 0.00 H new ATOM 267 N ASN A 20 2.328 0.818 1.187 1.00 0.00 N ATOM 268 CA ASN A 20 1.810 2.038 0.486 1.00 0.00 C ATOM 269 C ASN A 20 0.317 2.213 0.784 1.00 0.00 C ATOM 270 O ASN A 20 -0.050 2.911 1.699 1.00 0.00 O ATOM 271 CB ASN A 20 2.048 1.833 -1.025 1.00 0.00 C ATOM 272 CG ASN A 20 3.231 0.906 -1.279 1.00 0.00 C ATOM 273 OD1 ASN A 20 4.352 1.355 -1.410 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.028 -0.372 -1.360 1.00 0.00 N ATOM 0 H ASN A 20 1.718 0.001 1.150 1.00 0.00 H new ATOM 0 HA ASN A 20 2.323 2.937 0.828 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.151 1.416 -1.483 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.230 2.797 -1.501 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.811 -1.003 -1.534 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.086 -0.747 -1.250 1.00 0.00 H new ATOM 281 N CYS A 21 -0.551 1.588 0.029 1.00 0.00 N ATOM 282 CA CYS A 21 -2.011 1.743 0.301 1.00 0.00 C ATOM 283 C CYS A 21 -2.807 0.614 -0.367 1.00 0.00 C ATOM 284 O CYS A 21 -2.283 -0.141 -1.163 1.00 0.00 O ATOM 285 CB CYS A 21 -2.388 3.105 -0.301 1.00 0.00 C ATOM 286 SG CYS A 21 -3.575 3.945 0.786 1.00 0.00 S ATOM 0 H CYS A 21 -0.314 0.983 -0.757 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.236 1.693 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.496 3.719 -0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.821 2.968 -1.292 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.733 3.360 0.698 1.00 0.00 H new ATOM 291 N CYS A 22 -4.072 0.504 -0.067 1.00 0.00 N ATOM 292 CA CYS A 22 -4.900 -0.558 -0.707 1.00 0.00 C ATOM 293 C CYS A 22 -6.119 0.098 -1.349 1.00 0.00 C ATOM 294 O CYS A 22 -7.117 0.327 -0.696 1.00 0.00 O ATOM 295 CB CYS A 22 -5.318 -1.508 0.421 1.00 0.00 C ATOM 296 SG CYS A 22 -5.404 -3.203 -0.217 1.00 0.00 S ATOM 0 H CYS A 22 -4.568 1.103 0.593 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.362 -1.103 -1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.602 -1.453 1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.287 -1.209 0.822 1.00 0.00 H new ATOM 301 N LEU A 23 -6.043 0.415 -2.612 1.00 0.00 N ATOM 302 CA LEU A 23 -7.199 1.077 -3.282 1.00 0.00 C ATOM 303 C LEU A 23 -8.095 0.022 -3.930 1.00 0.00 C ATOM 304 O LEU A 23 -7.837 -1.146 -3.803 1.00 0.00 O ATOM 305 CB LEU A 23 -6.580 1.996 -4.333 1.00 0.00 C ATOM 306 CG LEU A 23 -6.792 3.460 -3.933 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.983 3.765 -2.673 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.319 4.373 -5.067 1.00 0.00 C ATOM 0 H LEU A 23 -5.233 0.245 -3.208 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.823 1.637 -2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.515 1.787 -4.430 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.032 1.806 -5.307 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.851 3.633 -3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.133 4.806 -2.387 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.313 3.115 -1.862 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.925 3.591 -2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.470 5.414 -4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.260 4.198 -5.257 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.890 4.157 -5.970 1.00 0.00 H new ATOM 320 N SER A 24 -9.131 0.456 -4.615 1.00 0.00 N ATOM 321 CA SER A 24 -10.127 -0.465 -5.301 1.00 0.00 C ATOM 322 C SER A 24 -9.886 -1.984 -5.056 1.00 0.00 C ATOM 323 O SER A 24 -9.747 -2.762 -5.981 1.00 0.00 O ATOM 324 CB SER A 24 -9.964 -0.148 -6.788 1.00 0.00 C ATOM 325 OG SER A 24 -9.895 1.265 -6.963 1.00 0.00 O ATOM 0 H SER A 24 -9.342 1.447 -4.736 1.00 0.00 H new ATOM 0 HA SER A 24 -11.127 -0.288 -4.904 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.060 -0.619 -7.175 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.803 -0.556 -7.353 1.00 0.00 H new ATOM 0 HG SER A 24 -9.789 1.472 -7.915 1.00 0.00 H new ATOM 331 N GLY A 25 -9.882 -2.405 -3.813 1.00 0.00 N ATOM 332 CA GLY A 25 -9.690 -3.854 -3.477 1.00 0.00 C ATOM 333 C GLY A 25 -8.273 -4.370 -3.808 1.00 0.00 C ATOM 334 O GLY A 25 -8.100 -5.560 -3.951 1.00 0.00 O ATOM 0 H GLY A 25 -10.006 -1.796 -3.004 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.886 -4.004 -2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.423 -4.448 -4.023 1.00 0.00 H new ATOM 338 N ILE A 26 -7.269 -3.525 -3.924 1.00 0.00 N ATOM 339 CA ILE A 26 -5.880 -4.034 -4.230 1.00 0.00 C ATOM 340 C ILE A 26 -4.847 -3.271 -3.403 1.00 0.00 C ATOM 341 O ILE A 26 -5.017 -2.104 -3.125 1.00 0.00 O ATOM 342 CB ILE A 26 -5.608 -3.771 -5.723 1.00 0.00 C ATOM 343 CG1 ILE A 26 -6.904 -3.802 -6.538 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.640 -4.836 -6.257 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.369 -5.247 -6.744 1.00 0.00 C ATOM 0 H ILE A 26 -7.347 -2.513 -3.822 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.810 -5.095 -3.992 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.168 -2.779 -5.823 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.679 -3.234 -6.023 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.745 -3.323 -7.504 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.445 -4.653 -7.314 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.703 -4.788 -5.701 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.083 -5.824 -6.136 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.291 -5.253 -7.325 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.600 -5.804 -7.279 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.547 -5.713 -5.775 1.00 0.00 H new ATOM 357 N CYS A 27 -3.767 -3.917 -3.026 1.00 0.00 N ATOM 358 CA CYS A 27 -2.713 -3.213 -2.230 1.00 0.00 C ATOM 359 C CYS A 27 -1.595 -2.721 -3.151 1.00 0.00 C ATOM 360 O CYS A 27 -0.813 -3.500 -3.647 1.00 0.00 O ATOM 361 CB CYS A 27 -2.181 -4.257 -1.246 1.00 0.00 C ATOM 362 SG CYS A 27 -2.006 -3.493 0.383 1.00 0.00 S ATOM 0 H CYS A 27 -3.572 -4.896 -3.235 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.107 -2.338 -1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.862 -5.106 -1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.220 -4.641 -1.587 1.00 0.00 H new ATOM 367 N ALA A 28 -1.520 -1.434 -3.377 1.00 0.00 N ATOM 368 CA ALA A 28 -0.450 -0.881 -4.267 1.00 0.00 C ATOM 369 C ALA A 28 -0.198 0.602 -3.936 1.00 0.00 C ATOM 370 O ALA A 28 -0.986 1.224 -3.245 1.00 0.00 O ATOM 371 CB ALA A 28 -0.998 -1.027 -5.692 1.00 0.00 C ATOM 0 H ALA A 28 -2.155 -0.739 -2.983 1.00 0.00 H new ATOM 0 HA ALA A 28 0.499 -1.402 -4.142 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.268 -0.642 -6.404 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.190 -2.079 -5.902 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.927 -0.464 -5.784 1.00 0.00 H new