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 : no HE2:sc= -7.22! C(o=-12!,f=-16!) USER MOD Set 1.2: A 21 CYS SG : rot 180:sc= -4.82! 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= -0.0701 USER MOD Single : A 20 ASN : amide:sc= -0.924 K(o=-0.92,f=-5.6!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00346 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 4.775 -6.077 2.845 1.00 0.00 N ATOM 67 CA LYS A 6 3.662 -7.071 2.906 1.00 0.00 C ATOM 68 C LYS A 6 3.426 -7.696 1.530 1.00 0.00 C ATOM 69 O LYS A 6 3.592 -8.888 1.345 1.00 0.00 O ATOM 70 CB LYS A 6 2.431 -6.281 3.367 1.00 0.00 C ATOM 71 CG LYS A 6 2.699 -5.649 4.744 1.00 0.00 C ATOM 72 CD LYS A 6 2.469 -6.690 5.848 1.00 0.00 C ATOM 73 CE LYS A 6 3.669 -6.710 6.810 1.00 0.00 C ATOM 74 NZ LYS A 6 3.391 -5.651 7.828 1.00 0.00 N ATOM 0 HA LYS A 6 3.887 -7.892 3.587 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.194 -5.504 2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.565 -6.940 3.422 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.722 -5.277 4.790 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.041 -4.793 4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.557 -6.455 6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.330 -7.677 5.406 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.777 -7.687 7.281 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.599 -6.508 6.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.173 -5.614 8.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.302 -4.729 7.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.505 -5.872 8.325 1.00 0.00 H new ATOM 88 N ALA A 7 3.050 -6.897 0.567 1.00 0.00 N ATOM 89 CA ALA A 7 2.803 -7.434 -0.812 1.00 0.00 C ATOM 90 C ALA A 7 2.460 -6.298 -1.789 1.00 0.00 C ATOM 91 O ALA A 7 2.534 -5.132 -1.446 1.00 0.00 O ATOM 92 CB ALA A 7 1.608 -8.379 -0.672 1.00 0.00 C ATOM 0 H ALA A 7 2.902 -5.893 0.672 1.00 0.00 H new ATOM 0 HA ALA A 7 3.686 -7.938 -1.206 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.369 -8.810 -1.644 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.855 -9.177 0.028 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.747 -7.824 -0.300 1.00 0.00 H new ATOM 98 N ASP A 8 2.076 -6.646 -3.000 1.00 0.00 N ATOM 99 CA ASP A 8 1.706 -5.628 -4.028 1.00 0.00 C ATOM 100 C ASP A 8 0.806 -6.287 -5.075 1.00 0.00 C ATOM 101 O ASP A 8 0.833 -7.495 -5.244 1.00 0.00 O ATOM 102 CB ASP A 8 3.037 -5.184 -4.645 1.00 0.00 C ATOM 103 CG ASP A 8 2.837 -3.928 -5.498 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.046 -3.083 -5.114 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.494 -3.828 -6.521 1.00 0.00 O ATOM 0 H ASP A 8 2.004 -7.612 -3.319 1.00 0.00 H new ATOM 0 HA ASP A 8 1.161 -4.778 -3.617 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.762 -4.984 -3.856 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.447 -5.987 -5.258 1.00 0.00 H new ATOM 110 N GLU A 9 -0.017 -5.509 -5.740 1.00 0.00 N ATOM 111 CA GLU A 9 -0.970 -6.078 -6.752 1.00 0.00 C ATOM 112 C GLU A 9 -1.782 -7.224 -6.127 1.00 0.00 C ATOM 113 O GLU A 9 -2.334 -8.056 -6.821 1.00 0.00 O ATOM 114 CB GLU A 9 -0.104 -6.596 -7.900 1.00 0.00 C ATOM 115 CG GLU A 9 0.422 -5.417 -8.734 1.00 0.00 C ATOM 116 CD GLU A 9 0.788 -5.903 -10.136 1.00 0.00 C ATOM 117 OE1 GLU A 9 -0.113 -6.284 -10.862 1.00 0.00 O ATOM 118 OE2 GLU A 9 1.962 -5.890 -10.457 1.00 0.00 O ATOM 0 H GLU A 9 -0.071 -4.497 -5.625 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.683 -5.331 -7.101 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.731 -7.174 -7.504 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.686 -7.268 -8.531 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.335 -4.635 -8.795 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.295 -4.978 -8.251 1.00 0.00 H new ATOM 125 N LYS A 10 -1.858 -7.264 -4.819 1.00 0.00 N ATOM 126 CA LYS A 10 -2.628 -8.337 -4.133 1.00 0.00 C ATOM 127 C LYS A 10 -3.823 -7.705 -3.418 1.00 0.00 C ATOM 128 O LYS A 10 -3.697 -6.641 -2.829 1.00 0.00 O ATOM 129 CB LYS A 10 -1.651 -8.948 -3.120 1.00 0.00 C ATOM 130 CG LYS A 10 -1.954 -10.441 -2.933 1.00 0.00 C ATOM 131 CD LYS A 10 -0.641 -11.236 -2.904 1.00 0.00 C ATOM 132 CE LYS A 10 -0.298 -11.617 -1.458 1.00 0.00 C ATOM 133 NZ LYS A 10 0.938 -12.447 -1.554 1.00 0.00 N ATOM 0 H LYS A 10 -1.414 -6.590 -4.195 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.011 -9.093 -4.818 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.626 -8.817 -3.467 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.733 -8.429 -2.165 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.505 -10.597 -2.006 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.588 -10.798 -3.744 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.735 -12.134 -3.514 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.165 -10.641 -3.334 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.130 -10.730 -0.847 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.112 -12.175 -0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.232 -12.744 -0.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.747 -13.288 -2.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.698 -11.888 -1.992 1.00 0.00 H new ATOM 162 N CYS A 12 -6.736 -6.862 -0.710 1.00 0.00 N ATOM 163 CA CYS A 12 -6.688 -6.722 0.777 1.00 0.00 C ATOM 164 C CYS A 12 -7.994 -6.069 1.264 1.00 0.00 C ATOM 165 O CYS A 12 -8.968 -6.017 0.532 1.00 0.00 O ATOM 166 CB CYS A 12 -5.482 -5.815 1.048 1.00 0.00 C ATOM 167 SG CYS A 12 -5.786 -4.173 0.334 1.00 0.00 S ATOM 0 HA CYS A 12 -6.591 -7.676 1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.311 -5.731 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.581 -6.250 0.615 1.00 0.00 H new ATOM 172 N GLU A 13 -8.031 -5.560 2.470 1.00 0.00 N ATOM 173 CA GLU A 13 -9.288 -4.910 2.959 1.00 0.00 C ATOM 174 C GLU A 13 -9.028 -3.448 3.348 1.00 0.00 C ATOM 175 O GLU A 13 -9.802 -2.566 3.008 1.00 0.00 O ATOM 176 CB GLU A 13 -9.781 -5.730 4.173 1.00 0.00 C ATOM 177 CG GLU A 13 -8.609 -6.301 4.992 1.00 0.00 C ATOM 178 CD GLU A 13 -9.156 -7.274 6.039 1.00 0.00 C ATOM 179 OE1 GLU A 13 -9.688 -8.299 5.643 1.00 0.00 O ATOM 180 OE2 GLU A 13 -9.044 -6.984 7.216 1.00 0.00 O ATOM 0 H GLU A 13 -7.255 -5.565 3.132 1.00 0.00 H new ATOM 0 HA GLU A 13 -10.046 -4.897 2.176 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.397 -5.098 4.812 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.414 -6.547 3.827 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.905 -6.812 4.335 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -8.062 -5.494 5.479 1.00 0.00 H new ATOM 187 N TYR A 14 -7.952 -3.175 4.048 1.00 0.00 N ATOM 188 CA TYR A 14 -7.659 -1.762 4.440 1.00 0.00 C ATOM 189 C TYR A 14 -6.275 -1.337 3.934 1.00 0.00 C ATOM 190 O TYR A 14 -5.514 -2.137 3.420 1.00 0.00 O ATOM 191 CB TYR A 14 -7.711 -1.742 5.972 1.00 0.00 C ATOM 192 CG TYR A 14 -9.121 -1.420 6.422 1.00 0.00 C ATOM 193 CD1 TYR A 14 -9.670 -0.157 6.160 1.00 0.00 C ATOM 194 CD2 TYR A 14 -9.882 -2.382 7.099 1.00 0.00 C ATOM 195 CE1 TYR A 14 -10.978 0.140 6.569 1.00 0.00 C ATOM 196 CE2 TYR A 14 -11.189 -2.085 7.505 1.00 0.00 C ATOM 197 CZ TYR A 14 -11.735 -0.824 7.241 1.00 0.00 C ATOM 198 OH TYR A 14 -13.025 -0.535 7.642 1.00 0.00 O ATOM 0 H TYR A 14 -7.270 -3.865 4.362 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.375 -1.064 4.006 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.402 -2.708 6.370 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -7.014 -0.999 6.361 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -9.085 0.588 5.642 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -9.460 -3.354 7.308 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.400 1.113 6.365 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.776 -2.830 8.022 1.00 0.00 H new ATOM 0 HH TYR A 14 -13.410 -1.315 8.094 1.00 0.00 H new ATOM 208 N HIS A 15 -5.945 -0.079 4.071 1.00 0.00 N ATOM 209 CA HIS A 15 -4.612 0.414 3.588 1.00 0.00 C ATOM 210 C HIS A 15 -3.504 0.129 4.614 1.00 0.00 C ATOM 211 O HIS A 15 -2.333 0.210 4.300 1.00 0.00 O ATOM 212 CB HIS A 15 -4.777 1.934 3.389 1.00 0.00 C ATOM 213 CG HIS A 15 -5.746 2.214 2.272 1.00 0.00 C ATOM 214 ND1 HIS A 15 -7.117 2.118 2.439 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.555 2.607 0.970 1.00 0.00 C ATOM 216 CE1 HIS A 15 -7.691 2.445 1.269 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.787 2.753 0.341 1.00 0.00 N ATOM 0 H HIS A 15 -6.539 0.632 4.497 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.319 -0.091 2.668 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.134 2.392 4.312 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.811 2.385 3.162 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -7.603 1.848 3.294 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.595 2.777 0.505 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.758 2.457 1.101 1.00 0.00 H new ATOM 225 N ALA A 16 -3.854 -0.190 5.836 1.00 0.00 N ATOM 226 CA ALA A 16 -2.811 -0.459 6.878 1.00 0.00 C ATOM 227 C ALA A 16 -2.104 -1.810 6.670 1.00 0.00 C ATOM 228 O ALA A 16 -1.108 -2.087 7.309 1.00 0.00 O ATOM 229 CB ALA A 16 -3.576 -0.464 8.197 1.00 0.00 C ATOM 0 H ALA A 16 -4.818 -0.276 6.158 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.021 0.291 6.841 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.885 -0.655 9.018 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.055 0.504 8.344 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.336 -1.245 8.174 1.00 0.00 H new ATOM 235 N ASP A 17 -2.596 -2.661 5.804 1.00 0.00 N ATOM 236 CA ASP A 17 -1.919 -3.985 5.606 1.00 0.00 C ATOM 237 C ASP A 17 -0.947 -3.931 4.418 1.00 0.00 C ATOM 238 O ASP A 17 -0.964 -4.786 3.557 1.00 0.00 O ATOM 239 CB ASP A 17 -3.053 -4.981 5.333 1.00 0.00 C ATOM 240 CG ASP A 17 -2.596 -6.396 5.688 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.213 -6.608 6.826 1.00 0.00 O ATOM 242 OD2 ASP A 17 -2.636 -7.246 4.821 1.00 0.00 O ATOM 0 H ASP A 17 -3.425 -2.502 5.232 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.327 -4.270 6.476 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.932 -4.715 5.920 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.344 -4.936 4.284 1.00 0.00 H new ATOM 247 N CYS A 18 -0.091 -2.940 4.365 1.00 0.00 N ATOM 248 CA CYS A 18 0.889 -2.842 3.229 1.00 0.00 C ATOM 249 C CYS A 18 1.838 -1.654 3.450 1.00 0.00 C ATOM 250 O CYS A 18 1.801 -1.006 4.478 1.00 0.00 O ATOM 251 CB CYS A 18 0.035 -2.625 1.968 1.00 0.00 C ATOM 252 SG CYS A 18 0.026 -4.141 0.976 1.00 0.00 S ATOM 0 H CYS A 18 -0.026 -2.193 5.057 1.00 0.00 H new ATOM 0 HA CYS A 18 1.509 -3.735 3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.983 -2.355 2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.435 -1.797 1.383 1.00 0.00 H new ATOM 257 N CYS A 19 2.693 -1.370 2.500 1.00 0.00 N ATOM 258 CA CYS A 19 3.651 -0.225 2.667 1.00 0.00 C ATOM 259 C CYS A 19 3.448 0.820 1.567 1.00 0.00 C ATOM 260 O CYS A 19 4.358 1.547 1.210 1.00 0.00 O ATOM 261 CB CYS A 19 5.035 -0.851 2.550 1.00 0.00 C ATOM 262 SG CYS A 19 5.099 -2.367 3.539 1.00 0.00 S ATOM 0 H CYS A 19 2.772 -1.877 1.618 1.00 0.00 H new ATOM 0 HA CYS A 19 3.506 0.289 3.617 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.257 -1.075 1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.794 -0.148 2.893 1.00 0.00 H new ATOM 0 HG CYS A 19 6.279 -2.902 3.437 1.00 0.00 H new ATOM 267 N ASN A 20 2.262 0.892 1.029 1.00 0.00 N ATOM 268 CA ASN A 20 1.967 1.878 -0.061 1.00 0.00 C ATOM 269 C ASN A 20 0.505 2.352 0.048 1.00 0.00 C ATOM 270 O ASN A 20 0.186 3.180 0.881 1.00 0.00 O ATOM 271 CB ASN A 20 2.215 1.122 -1.383 1.00 0.00 C ATOM 272 CG ASN A 20 1.787 -0.346 -1.241 1.00 0.00 C ATOM 273 OD1 ASN A 20 0.614 -0.634 -1.129 1.00 0.00 O ATOM 274 ND2 ASN A 20 2.687 -1.288 -1.210 1.00 0.00 N ATOM 0 H ASN A 20 1.473 0.305 1.298 1.00 0.00 H new ATOM 0 HA ASN A 20 2.593 2.768 0.001 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.657 1.595 -2.191 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.270 1.177 -1.650 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.403 -2.261 -1.092 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.675 -1.053 -1.304 1.00 0.00 H new ATOM 281 N CYS A 21 -0.390 1.844 -0.765 1.00 0.00 N ATOM 282 CA CYS A 21 -1.814 2.285 -0.673 1.00 0.00 C ATOM 283 C CYS A 21 -2.755 1.140 -1.079 1.00 0.00 C ATOM 284 O CYS A 21 -2.960 0.877 -2.248 1.00 0.00 O ATOM 285 CB CYS A 21 -1.917 3.458 -1.655 1.00 0.00 C ATOM 286 SG CYS A 21 -3.421 4.406 -1.317 1.00 0.00 S ATOM 0 H CYS A 21 -0.196 1.147 -1.484 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.101 2.573 0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.042 4.101 -1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.932 3.087 -2.680 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.504 5.400 -2.150 1.00 0.00 H new ATOM 291 N CYS A 22 -3.334 0.457 -0.126 1.00 0.00 N ATOM 292 CA CYS A 22 -4.265 -0.661 -0.476 1.00 0.00 C ATOM 293 C CYS A 22 -5.631 -0.070 -0.858 1.00 0.00 C ATOM 294 O CYS A 22 -6.527 0.007 -0.042 1.00 0.00 O ATOM 295 CB CYS A 22 -4.379 -1.535 0.787 1.00 0.00 C ATOM 296 SG CYS A 22 -3.985 -3.258 0.381 1.00 0.00 S ATOM 0 H CYS A 22 -3.205 0.622 0.872 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.908 -1.252 -1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.699 -1.169 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.387 -1.470 1.196 1.00 0.00 H new ATOM 301 N LEU A 23 -5.791 0.359 -2.087 1.00 0.00 N ATOM 302 CA LEU A 23 -7.099 0.956 -2.503 1.00 0.00 C ATOM 303 C LEU A 23 -8.080 -0.149 -2.883 1.00 0.00 C ATOM 304 O LEU A 23 -7.751 -1.305 -2.791 1.00 0.00 O ATOM 305 CB LEU A 23 -6.773 1.845 -3.705 1.00 0.00 C ATOM 306 CG LEU A 23 -7.166 3.286 -3.382 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.269 3.837 -2.273 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.998 4.144 -4.632 1.00 0.00 C ATOM 0 H LEU A 23 -5.078 0.322 -2.815 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.568 1.529 -1.703 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.710 1.788 -3.937 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.311 1.497 -4.587 1.00 0.00 H new ATOM 0 HG LEU A 23 -8.204 3.308 -3.050 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.556 4.864 -2.049 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.381 3.226 -1.377 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.230 3.814 -2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.277 5.173 -4.407 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.958 4.113 -4.958 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.638 3.760 -5.426 1.00 0.00 H new ATOM 320 N SER A 24 -9.268 0.218 -3.306 1.00 0.00 N ATOM 321 CA SER A 24 -10.352 -0.758 -3.706 1.00 0.00 C ATOM 322 C SER A 24 -9.984 -2.248 -3.510 1.00 0.00 C ATOM 323 O SER A 24 -9.994 -3.027 -4.444 1.00 0.00 O ATOM 324 CB SER A 24 -10.588 -0.466 -5.185 1.00 0.00 C ATOM 325 OG SER A 24 -10.685 0.942 -5.373 1.00 0.00 O ATOM 0 H SER A 24 -9.547 1.195 -3.396 1.00 0.00 H new ATOM 0 HA SER A 24 -11.228 -0.620 -3.073 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.771 -0.870 -5.783 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.502 -0.954 -5.523 1.00 0.00 H new ATOM 0 HG SER A 24 -10.835 1.136 -6.322 1.00 0.00 H new ATOM 331 N GLY A 25 -9.698 -2.640 -2.292 1.00 0.00 N ATOM 332 CA GLY A 25 -9.371 -4.071 -1.992 1.00 0.00 C ATOM 333 C GLY A 25 -8.068 -4.550 -2.660 1.00 0.00 C ATOM 334 O GLY A 25 -7.907 -5.733 -2.848 1.00 0.00 O ATOM 0 H GLY A 25 -9.677 -2.021 -1.482 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.286 -4.199 -0.913 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.195 -4.702 -2.324 1.00 0.00 H new ATOM 338 N ILE A 26 -7.129 -3.683 -2.992 1.00 0.00 N ATOM 339 CA ILE A 26 -5.838 -4.166 -3.624 1.00 0.00 C ATOM 340 C ILE A 26 -4.650 -3.385 -3.061 1.00 0.00 C ATOM 341 O ILE A 26 -4.769 -2.217 -2.756 1.00 0.00 O ATOM 342 CB ILE A 26 -5.923 -3.886 -5.133 1.00 0.00 C ATOM 343 CG1 ILE A 26 -7.376 -3.879 -5.620 1.00 0.00 C ATOM 344 CG2 ILE A 26 -5.131 -4.957 -5.894 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.921 -5.309 -5.701 1.00 0.00 C ATOM 0 H ILE A 26 -7.195 -2.674 -2.857 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.702 -5.228 -3.417 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.499 -2.900 -5.322 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.990 -3.287 -4.942 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.435 -3.405 -6.600 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.190 -4.761 -6.965 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.088 -4.932 -5.577 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.552 -5.940 -5.682 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.954 -5.286 -6.048 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.317 -5.890 -6.398 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.881 -5.770 -4.714 1.00 0.00 H new ATOM 357 N CYS A 27 -3.493 -4.002 -2.951 1.00 0.00 N ATOM 358 CA CYS A 27 -2.303 -3.260 -2.436 1.00 0.00 C ATOM 359 C CYS A 27 -1.493 -2.719 -3.618 1.00 0.00 C ATOM 360 O CYS A 27 -0.837 -3.472 -4.312 1.00 0.00 O ATOM 361 CB CYS A 27 -1.480 -4.288 -1.650 1.00 0.00 C ATOM 362 SG CYS A 27 -0.028 -3.480 -0.933 1.00 0.00 S ATOM 0 H CYS A 27 -3.326 -4.978 -3.194 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.583 -2.414 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.089 -4.731 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.170 -5.100 -2.307 1.00 0.00 H new ATOM 367 N ALA A 28 -1.543 -1.431 -3.856 1.00 0.00 N ATOM 368 CA ALA A 28 -0.776 -0.847 -4.999 1.00 0.00 C ATOM 369 C ALA A 28 -0.078 0.458 -4.577 1.00 0.00 C ATOM 370 O ALA A 28 -0.487 1.099 -3.625 1.00 0.00 O ATOM 371 CB ALA A 28 -1.825 -0.562 -6.076 1.00 0.00 C ATOM 0 H ALA A 28 -2.081 -0.760 -3.308 1.00 0.00 H new ATOM 0 HA ALA A 28 0.005 -1.522 -5.350 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.340 -0.130 -6.951 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.320 -1.492 -6.357 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.564 0.139 -5.688 1.00 0.00 H new