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= -3.94! C(o=-8.2!,f=-6.6!) USER MOD Set 1.2: A 21 CYS SG : rot -19:sc= -2.65! USER MOD Single : A 6 LYS NZ :NH3+ 137:sc= 1 (180deg=0.215) 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= -0.229 X(o=-0.23,f=-0.22) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 4.846 -6.115 2.689 1.00 0.00 N ATOM 67 CA LYS A 6 3.992 -7.340 2.620 1.00 0.00 C ATOM 68 C LYS A 6 3.910 -7.835 1.171 1.00 0.00 C ATOM 69 O LYS A 6 4.551 -8.805 0.807 1.00 0.00 O ATOM 70 CB LYS A 6 2.626 -6.894 3.147 1.00 0.00 C ATOM 71 CG LYS A 6 2.802 -6.222 4.515 1.00 0.00 C ATOM 72 CD LYS A 6 2.754 -7.278 5.629 1.00 0.00 C ATOM 73 CE LYS A 6 1.815 -6.820 6.756 1.00 0.00 C ATOM 74 NZ LYS A 6 0.439 -6.881 6.182 1.00 0.00 N ATOM 0 HA LYS A 6 4.387 -8.171 3.205 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.162 -6.200 2.446 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.960 -7.752 3.234 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.752 -5.689 4.548 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.017 -5.482 4.670 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.410 -8.229 5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.756 -7.444 6.026 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.905 -7.467 7.628 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.059 -5.809 7.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.210 -7.298 6.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.120 -5.921 5.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.447 -7.467 5.323 1.00 0.00 H new ATOM 88 N ALA A 7 3.141 -7.166 0.345 1.00 0.00 N ATOM 89 CA ALA A 7 3.014 -7.571 -1.089 1.00 0.00 C ATOM 90 C ALA A 7 2.074 -6.604 -1.805 1.00 0.00 C ATOM 91 O ALA A 7 1.038 -6.245 -1.275 1.00 0.00 O ATOM 92 CB ALA A 7 2.405 -8.980 -1.073 1.00 0.00 C ATOM 0 H ALA A 7 2.591 -6.348 0.607 1.00 0.00 H new ATOM 0 HA ALA A 7 3.973 -7.557 -1.607 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.285 -9.336 -2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.065 -9.655 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.432 -8.950 -0.583 1.00 0.00 H new ATOM 98 N ASP A 8 2.410 -6.193 -2.996 1.00 0.00 N ATOM 99 CA ASP A 8 1.524 -5.260 -3.736 1.00 0.00 C ATOM 100 C ASP A 8 0.733 -6.022 -4.802 1.00 0.00 C ATOM 101 O ASP A 8 0.928 -7.207 -5.007 1.00 0.00 O ATOM 102 CB ASP A 8 2.448 -4.202 -4.354 1.00 0.00 C ATOM 103 CG ASP A 8 2.574 -3.010 -3.392 1.00 0.00 C ATOM 104 OD1 ASP A 8 1.571 -2.623 -2.800 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.669 -2.495 -3.264 1.00 0.00 O ATOM 0 H ASP A 8 3.262 -6.465 -3.487 1.00 0.00 H new ATOM 0 HA ASP A 8 0.787 -4.788 -3.087 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.431 -4.631 -4.550 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.049 -3.870 -5.312 1.00 0.00 H new ATOM 110 N GLU A 9 -0.169 -5.343 -5.450 1.00 0.00 N ATOM 111 CA GLU A 9 -1.036 -5.969 -6.500 1.00 0.00 C ATOM 112 C GLU A 9 -1.848 -7.134 -5.918 1.00 0.00 C ATOM 113 O GLU A 9 -2.358 -7.969 -6.642 1.00 0.00 O ATOM 114 CB GLU A 9 -0.100 -6.458 -7.609 1.00 0.00 C ATOM 115 CG GLU A 9 0.755 -5.292 -8.127 1.00 0.00 C ATOM 116 CD GLU A 9 0.268 -4.868 -9.511 1.00 0.00 C ATOM 117 OE1 GLU A 9 -0.683 -4.113 -9.579 1.00 0.00 O ATOM 118 OE2 GLU A 9 0.862 -5.299 -10.485 1.00 0.00 O ATOM 0 H GLU A 9 -0.351 -4.351 -5.295 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.756 -5.249 -6.888 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.544 -7.251 -7.229 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.682 -6.884 -8.426 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.695 -4.450 -7.437 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.802 -5.590 -8.176 1.00 0.00 H new ATOM 125 N LYS A 10 -1.994 -7.185 -4.619 1.00 0.00 N ATOM 126 CA LYS A 10 -2.791 -8.272 -3.987 1.00 0.00 C ATOM 127 C LYS A 10 -3.994 -7.653 -3.273 1.00 0.00 C ATOM 128 O LYS A 10 -3.857 -6.652 -2.587 1.00 0.00 O ATOM 129 CB LYS A 10 -1.839 -8.936 -2.986 1.00 0.00 C ATOM 130 CG LYS A 10 -1.087 -10.086 -3.668 1.00 0.00 C ATOM 131 CD LYS A 10 -0.584 -11.075 -2.609 1.00 0.00 C ATOM 132 CE LYS A 10 -0.106 -12.369 -3.284 1.00 0.00 C ATOM 133 NZ LYS A 10 0.817 -13.012 -2.305 1.00 0.00 N ATOM 0 H LYS A 10 -1.591 -6.513 -3.966 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.173 -8.997 -4.705 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.130 -8.202 -2.603 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.401 -9.313 -2.131 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.744 -10.596 -4.372 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.247 -9.694 -4.242 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.232 -10.628 -2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.381 -11.298 -1.900 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.946 -13.023 -3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.405 -12.156 -4.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.180 -13.902 -2.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.612 -12.372 -2.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.303 -13.211 -1.423 1.00 0.00 H new ATOM 162 N CYS A 12 -6.258 -6.798 -0.594 1.00 0.00 N ATOM 163 CA CYS A 12 -6.191 -6.830 0.900 1.00 0.00 C ATOM 164 C CYS A 12 -7.545 -6.402 1.509 1.00 0.00 C ATOM 165 O CYS A 12 -8.598 -6.754 1.010 1.00 0.00 O ATOM 166 CB CYS A 12 -5.109 -5.801 1.238 1.00 0.00 C ATOM 167 SG CYS A 12 -5.770 -4.150 0.895 1.00 0.00 S ATOM 0 HA CYS A 12 -5.972 -7.823 1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.819 -5.884 2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.213 -5.983 0.644 1.00 0.00 H new ATOM 172 N GLU A 13 -7.511 -5.636 2.579 1.00 0.00 N ATOM 173 CA GLU A 13 -8.768 -5.160 3.228 1.00 0.00 C ATOM 174 C GLU A 13 -8.644 -3.657 3.555 1.00 0.00 C ATOM 175 O GLU A 13 -9.429 -2.845 3.104 1.00 0.00 O ATOM 176 CB GLU A 13 -8.884 -5.995 4.504 1.00 0.00 C ATOM 177 CG GLU A 13 -10.213 -5.694 5.204 1.00 0.00 C ATOM 178 CD GLU A 13 -10.425 -6.684 6.345 1.00 0.00 C ATOM 179 OE1 GLU A 13 -9.946 -6.418 7.435 1.00 0.00 O ATOM 180 OE2 GLU A 13 -11.065 -7.692 6.115 1.00 0.00 O ATOM 0 H GLU A 13 -6.653 -5.320 3.031 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.647 -5.273 2.593 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.823 -7.056 4.262 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.052 -5.772 5.172 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.210 -4.674 5.589 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.035 -5.763 4.491 1.00 0.00 H new ATOM 187 N TYR A 14 -7.650 -3.285 4.325 1.00 0.00 N ATOM 188 CA TYR A 14 -7.452 -1.838 4.675 1.00 0.00 C ATOM 189 C TYR A 14 -6.212 -1.298 3.950 1.00 0.00 C ATOM 190 O TYR A 14 -5.516 -2.034 3.281 1.00 0.00 O ATOM 191 CB TYR A 14 -7.242 -1.815 6.195 1.00 0.00 C ATOM 192 CG TYR A 14 -8.580 -1.917 6.902 1.00 0.00 C ATOM 193 CD1 TYR A 14 -9.328 -0.759 7.153 1.00 0.00 C ATOM 194 CD2 TYR A 14 -9.068 -3.165 7.312 1.00 0.00 C ATOM 195 CE1 TYR A 14 -10.560 -0.846 7.814 1.00 0.00 C ATOM 196 CE2 TYR A 14 -10.303 -3.253 7.971 1.00 0.00 C ATOM 197 CZ TYR A 14 -11.047 -2.092 8.223 1.00 0.00 C ATOM 198 OH TYR A 14 -12.258 -2.174 8.878 1.00 0.00 O ATOM 0 H TYR A 14 -6.963 -3.922 4.729 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.298 -1.217 4.379 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.598 -2.642 6.495 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.736 -0.895 6.487 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.954 0.203 6.836 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.493 -4.059 7.121 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.134 0.048 8.008 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.681 -4.215 8.284 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.451 -3.111 9.092 1.00 0.00 H new ATOM 208 N HIS A 15 -5.919 -0.029 4.074 1.00 0.00 N ATOM 209 CA HIS A 15 -4.711 0.524 3.377 1.00 0.00 C ATOM 210 C HIS A 15 -3.450 0.337 4.237 1.00 0.00 C ATOM 211 O HIS A 15 -2.351 0.296 3.722 1.00 0.00 O ATOM 212 CB HIS A 15 -4.986 2.018 3.156 1.00 0.00 C ATOM 213 CG HIS A 15 -6.063 2.206 2.122 1.00 0.00 C ATOM 214 ND1 HIS A 15 -6.017 2.506 0.777 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.410 2.121 2.439 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.312 2.611 0.278 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -8.107 2.370 1.318 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.455 0.645 4.621 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.535 0.006 2.434 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.290 2.481 4.095 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.073 2.519 2.834 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.824 1.896 3.411 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.608 2.839 -0.735 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.126 2.374 1.269 1.00 0.00 H new ATOM 225 N ALA A 16 -3.599 0.236 5.538 1.00 0.00 N ATOM 226 CA ALA A 16 -2.398 0.070 6.426 1.00 0.00 C ATOM 227 C ALA A 16 -1.873 -1.381 6.437 1.00 0.00 C ATOM 228 O ALA A 16 -0.970 -1.700 7.190 1.00 0.00 O ATOM 229 CB ALA A 16 -2.879 0.470 7.822 1.00 0.00 C ATOM 0 H ALA A 16 -4.496 0.261 6.023 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.567 0.681 6.073 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.057 0.376 8.531 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.227 1.503 7.805 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.697 -0.183 8.126 1.00 0.00 H new ATOM 235 N ASP A 17 -2.412 -2.254 5.625 1.00 0.00 N ATOM 236 CA ASP A 17 -1.913 -3.664 5.609 1.00 0.00 C ATOM 237 C ASP A 17 -0.603 -3.755 4.806 1.00 0.00 C ATOM 238 O ASP A 17 0.208 -4.641 5.016 1.00 0.00 O ATOM 239 CB ASP A 17 -3.033 -4.475 4.938 1.00 0.00 C ATOM 240 CG ASP A 17 -2.834 -4.495 3.417 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.885 -3.435 2.816 1.00 0.00 O ATOM 242 OD2 ASP A 17 -2.629 -5.571 2.884 1.00 0.00 O ATOM 0 H ASP A 17 -3.172 -2.054 4.975 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.690 -4.039 6.608 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.036 -5.494 5.325 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.002 -4.039 5.180 1.00 0.00 H new ATOM 247 N CYS A 18 -0.397 -2.845 3.888 1.00 0.00 N ATOM 248 CA CYS A 18 0.844 -2.850 3.060 1.00 0.00 C ATOM 249 C CYS A 18 1.733 -1.666 3.478 1.00 0.00 C ATOM 250 O CYS A 18 1.583 -1.126 4.558 1.00 0.00 O ATOM 251 CB CYS A 18 0.336 -2.682 1.622 1.00 0.00 C ATOM 252 SG CYS A 18 0.325 -4.286 0.789 1.00 0.00 S ATOM 0 H CYS A 18 -1.047 -2.088 3.675 1.00 0.00 H new ATOM 0 HA CYS A 18 1.443 -3.754 3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.668 -2.258 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.974 -1.984 1.080 1.00 0.00 H new ATOM 257 N CYS A 19 2.654 -1.249 2.643 1.00 0.00 N ATOM 258 CA CYS A 19 3.531 -0.095 3.029 1.00 0.00 C ATOM 259 C CYS A 19 3.302 1.129 2.135 1.00 0.00 C ATOM 260 O CYS A 19 4.071 2.066 2.167 1.00 0.00 O ATOM 261 CB CYS A 19 4.966 -0.598 2.880 1.00 0.00 C ATOM 262 SG CYS A 19 5.547 -1.202 4.484 1.00 0.00 S ATOM 0 H CYS A 19 2.836 -1.650 1.723 1.00 0.00 H new ATOM 0 HA CYS A 19 3.309 0.230 4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.010 -1.396 2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.611 0.205 2.524 1.00 0.00 H new ATOM 0 HG CYS A 19 6.767 -1.635 4.369 1.00 0.00 H new ATOM 267 N ASN A 20 2.256 1.141 1.350 1.00 0.00 N ATOM 268 CA ASN A 20 1.995 2.322 0.469 1.00 0.00 C ATOM 269 C ASN A 20 0.511 2.710 0.562 1.00 0.00 C ATOM 270 O ASN A 20 0.146 3.569 1.334 1.00 0.00 O ATOM 271 CB ASN A 20 2.386 1.899 -0.969 1.00 0.00 C ATOM 272 CG ASN A 20 3.381 0.735 -0.936 1.00 0.00 C ATOM 273 OD1 ASN A 20 4.573 0.940 -0.855 1.00 0.00 O ATOM 274 ND2 ASN A 20 2.941 -0.490 -0.981 1.00 0.00 N ATOM 0 H ASN A 20 1.572 0.387 1.280 1.00 0.00 H new ATOM 0 HA ASN A 20 2.575 3.194 0.770 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.494 1.607 -1.523 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.826 2.746 -1.496 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.598 -1.269 -0.948 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.939 -0.670 -1.049 1.00 0.00 H new ATOM 281 N CYS A 21 -0.353 2.074 -0.195 1.00 0.00 N ATOM 282 CA CYS A 21 -1.805 2.411 -0.125 1.00 0.00 C ATOM 283 C CYS A 21 -2.630 1.261 -0.718 1.00 0.00 C ATOM 284 O CYS A 21 -2.518 0.943 -1.884 1.00 0.00 O ATOM 285 CB CYS A 21 -1.964 3.689 -0.959 1.00 0.00 C ATOM 286 SG CYS A 21 -3.585 4.445 -0.631 1.00 0.00 S ATOM 0 H CYS A 21 -0.112 1.337 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.152 2.560 0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.169 4.394 -0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.870 3.456 -2.020 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.376 3.561 -0.100 1.00 0.00 H new ATOM 291 N CYS A 22 -3.453 0.631 0.070 1.00 0.00 N ATOM 292 CA CYS A 22 -4.274 -0.487 -0.471 1.00 0.00 C ATOM 293 C CYS A 22 -5.604 0.061 -0.980 1.00 0.00 C ATOM 294 O CYS A 22 -6.584 0.084 -0.266 1.00 0.00 O ATOM 295 CB CYS A 22 -4.492 -1.439 0.701 1.00 0.00 C ATOM 296 SG CYS A 22 -4.204 -3.130 0.147 1.00 0.00 S ATOM 0 H CYS A 22 -3.593 0.839 1.059 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.790 -0.995 -1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.815 -1.190 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.507 -1.337 1.085 1.00 0.00 H new ATOM 301 N LEU A 23 -5.646 0.500 -2.209 1.00 0.00 N ATOM 302 CA LEU A 23 -6.909 1.060 -2.762 1.00 0.00 C ATOM 303 C LEU A 23 -7.965 -0.038 -2.861 1.00 0.00 C ATOM 304 O LEU A 23 -7.641 -1.184 -2.749 1.00 0.00 O ATOM 305 CB LEU A 23 -6.527 1.602 -4.138 1.00 0.00 C ATOM 306 CG LEU A 23 -6.212 3.099 -4.040 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.102 3.325 -3.011 1.00 0.00 C ATOM 308 CD2 LEU A 23 -5.744 3.613 -5.406 1.00 0.00 C ATOM 0 H LEU A 23 -4.856 0.494 -2.855 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.338 1.841 -2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.661 1.064 -4.523 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.343 1.438 -4.842 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.109 3.636 -3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.880 4.390 -2.943 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.429 2.960 -2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.206 2.786 -3.318 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.520 4.677 -5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.848 3.072 -5.711 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.531 3.455 -6.143 1.00 0.00 H new ATOM 320 N SER A 24 -9.211 0.334 -3.059 1.00 0.00 N ATOM 321 CA SER A 24 -10.364 -0.646 -3.145 1.00 0.00 C ATOM 322 C SER A 24 -9.961 -2.120 -2.897 1.00 0.00 C ATOM 323 O SER A 24 -10.084 -2.963 -3.767 1.00 0.00 O ATOM 324 CB SER A 24 -10.901 -0.481 -4.569 1.00 0.00 C ATOM 325 OG SER A 24 -11.981 0.454 -4.565 1.00 0.00 O ATOM 0 H SER A 24 -9.492 1.308 -3.169 1.00 0.00 H new ATOM 0 HA SER A 24 -11.096 -0.430 -2.366 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.107 -0.133 -5.230 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.240 -1.442 -4.955 1.00 0.00 H new ATOM 0 HG SER A 24 -12.324 0.561 -5.477 1.00 0.00 H new ATOM 331 N GLY A 25 -9.515 -2.422 -1.695 1.00 0.00 N ATOM 332 CA GLY A 25 -9.132 -3.815 -1.327 1.00 0.00 C ATOM 333 C GLY A 25 -7.939 -4.340 -2.156 1.00 0.00 C ATOM 334 O GLY A 25 -7.866 -5.508 -2.427 1.00 0.00 O ATOM 0 H GLY A 25 -9.401 -1.742 -0.943 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.878 -3.850 -0.268 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.988 -4.474 -1.471 1.00 0.00 H new ATOM 338 N ILE A 26 -7.002 -3.508 -2.544 1.00 0.00 N ATOM 339 CA ILE A 26 -5.815 -4.008 -3.333 1.00 0.00 C ATOM 340 C ILE A 26 -4.557 -3.231 -2.935 1.00 0.00 C ATOM 341 O ILE A 26 -4.586 -2.020 -2.823 1.00 0.00 O ATOM 342 CB ILE A 26 -6.091 -3.744 -4.819 1.00 0.00 C ATOM 343 CG1 ILE A 26 -7.595 -3.830 -5.114 1.00 0.00 C ATOM 344 CG2 ILE A 26 -5.312 -4.769 -5.665 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.844 -4.473 -6.483 1.00 0.00 C ATOM 0 H ILE A 26 -7.001 -2.506 -2.353 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.664 -5.070 -3.137 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.760 -2.738 -5.075 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.090 -4.413 -4.338 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.033 -2.832 -5.091 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.503 -4.588 -6.723 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.245 -4.669 -5.467 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.636 -5.777 -5.405 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.916 -4.524 -6.671 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.367 -3.874 -7.259 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.426 -5.479 -6.494 1.00 0.00 H new ATOM 357 N CYS A 27 -3.450 -3.901 -2.753 1.00 0.00 N ATOM 358 CA CYS A 27 -2.191 -3.167 -2.385 1.00 0.00 C ATOM 359 C CYS A 27 -1.580 -2.545 -3.644 1.00 0.00 C ATOM 360 O CYS A 27 -1.007 -3.222 -4.468 1.00 0.00 O ATOM 361 CB CYS A 27 -1.238 -4.223 -1.808 1.00 0.00 C ATOM 362 SG CYS A 27 -1.521 -4.397 -0.030 1.00 0.00 S ATOM 0 H CYS A 27 -3.357 -4.913 -2.841 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.380 -2.368 -1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.396 -5.180 -2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.204 -3.934 -1.994 1.00 0.00 H new ATOM 367 N ALA A 28 -1.707 -1.253 -3.808 1.00 0.00 N ATOM 368 CA ALA A 28 -1.134 -0.594 -5.027 1.00 0.00 C ATOM 369 C ALA A 28 -0.372 0.684 -4.649 1.00 0.00 C ATOM 370 O ALA A 28 -0.954 1.617 -4.123 1.00 0.00 O ATOM 371 CB ALA A 28 -2.343 -0.255 -5.906 1.00 0.00 C ATOM 0 H ALA A 28 -2.179 -0.626 -3.156 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.423 -1.242 -5.539 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.003 0.232 -6.820 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.877 -1.171 -6.159 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.010 0.416 -5.364 1.00 0.00 H new