USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 177 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 Single : A 3 LYS NZ :NH3+ 153:sc= -0.078 (180deg=-1.2!) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -1.23 K(o=-1.2,f=-11!) USER MOD Single : A 15 ASN : amide:sc= -2.89! C(o=-2.9!,f=-2.6!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 66:sc= -0.89! USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 6.050 -2.402 7.795 1.00 0.00 N ATOM 28 CA CYS A 2 4.781 -1.838 7.255 1.00 0.00 C ATOM 29 C CYS A 2 5.083 -0.648 6.339 1.00 0.00 C ATOM 30 O CYS A 2 6.208 -0.200 6.244 1.00 0.00 O ATOM 31 CB CYS A 2 3.976 -1.429 8.495 1.00 0.00 C ATOM 32 SG CYS A 2 4.283 0.301 8.956 1.00 0.00 S ATOM 0 HA CYS A 2 4.222 -2.547 6.644 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.913 -1.571 8.301 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.238 -2.080 9.329 1.00 0.00 H new ATOM 37 N LYS A 3 4.095 -0.131 5.661 1.00 0.00 N ATOM 38 CA LYS A 3 4.352 1.026 4.761 1.00 0.00 C ATOM 39 C LYS A 3 3.600 2.259 5.254 1.00 0.00 C ATOM 40 O LYS A 3 2.482 2.169 5.723 1.00 0.00 O ATOM 41 CB LYS A 3 3.827 0.594 3.392 1.00 0.00 C ATOM 42 CG LYS A 3 4.999 0.156 2.514 1.00 0.00 C ATOM 43 CD LYS A 3 5.192 -1.357 2.629 1.00 0.00 C ATOM 44 CE LYS A 3 6.081 -1.842 1.483 1.00 0.00 C ATOM 45 NZ LYS A 3 7.287 -0.970 1.542 1.00 0.00 N ATOM 0 H LYS A 3 3.129 -0.457 5.691 1.00 0.00 H new ATOM 0 HA LYS A 3 5.409 1.290 4.727 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.117 -0.225 3.505 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.292 1.417 2.919 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.811 0.430 1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.909 0.673 2.820 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.647 -1.605 3.588 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.227 -1.862 2.594 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.346 -2.892 1.605 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.573 -1.751 0.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.103 -1.478 1.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.117 -0.104 0.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.485 -0.718 2.531 1.00 0.00 H new ATOM 59 N GLN A 4 4.197 3.411 5.137 1.00 0.00 N ATOM 60 CA GLN A 4 3.508 4.645 5.583 1.00 0.00 C ATOM 61 C GLN A 4 2.134 4.705 4.925 1.00 0.00 C ATOM 62 O GLN A 4 1.964 4.288 3.799 1.00 0.00 O ATOM 63 CB GLN A 4 4.401 5.774 5.081 1.00 0.00 C ATOM 64 CG GLN A 4 4.003 7.089 5.753 1.00 0.00 C ATOM 65 CD GLN A 4 5.038 7.448 6.821 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.054 6.867 7.888 1.00 0.00 O ATOM 67 NE2 GLN A 4 5.910 8.388 6.576 1.00 0.00 N ATOM 0 H GLN A 4 5.131 3.548 4.752 1.00 0.00 H new ATOM 0 HA GLN A 4 3.356 4.699 6.661 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.445 5.547 5.296 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.311 5.867 3.999 1.00 0.00 H new ATOM 0 HG2 GLN A 4 3.939 7.885 5.011 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.016 6.995 6.205 1.00 0.00 H new ATOM 0 HE21 GLN A 4 5.896 8.875 5.680 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.605 8.635 7.280 1.00 0.00 H new ATOM 76 N SER A 5 1.146 5.206 5.605 1.00 0.00 N ATOM 77 CA SER A 5 -0.199 5.263 4.978 1.00 0.00 C ATOM 78 C SER A 5 -0.189 6.270 3.829 1.00 0.00 C ATOM 79 O SER A 5 -0.306 7.463 4.026 1.00 0.00 O ATOM 80 CB SER A 5 -1.149 5.713 6.089 1.00 0.00 C ATOM 81 OG SER A 5 -1.444 4.608 6.931 1.00 0.00 O ATOM 0 H SER A 5 1.208 5.574 6.554 1.00 0.00 H new ATOM 0 HA SER A 5 -0.504 4.303 4.562 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.694 6.516 6.669 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.067 6.112 5.658 1.00 0.00 H new ATOM 0 HG SER A 5 -2.051 4.894 7.645 1.00 0.00 H new ATOM 87 N GLY A 6 -0.036 5.789 2.630 1.00 0.00 N ATOM 88 CA GLY A 6 0.002 6.699 1.451 1.00 0.00 C ATOM 89 C GLY A 6 1.255 6.393 0.627 1.00 0.00 C ATOM 90 O GLY A 6 1.542 7.052 -0.354 1.00 0.00 O ATOM 0 H GLY A 6 0.065 4.798 2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.892 6.564 0.842 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.011 7.739 1.778 1.00 0.00 H new ATOM 94 N GLU A 7 2.006 5.397 1.018 1.00 0.00 N ATOM 95 CA GLU A 7 3.240 5.051 0.256 1.00 0.00 C ATOM 96 C GLU A 7 2.888 4.258 -0.996 1.00 0.00 C ATOM 97 O GLU A 7 1.738 4.081 -1.335 1.00 0.00 O ATOM 98 CB GLU A 7 4.068 4.184 1.202 1.00 0.00 C ATOM 99 CG GLU A 7 5.152 5.037 1.863 1.00 0.00 C ATOM 100 CD GLU A 7 6.480 4.825 1.135 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.840 3.678 0.924 1.00 0.00 O ATOM 102 OE2 GLU A 7 7.114 5.812 0.801 1.00 0.00 O ATOM 0 H GLU A 7 1.818 4.810 1.831 1.00 0.00 H new ATOM 0 HA GLU A 7 3.778 5.943 -0.065 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.425 3.742 1.963 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.524 3.361 0.652 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.871 6.090 1.831 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.253 4.766 2.914 1.00 0.00 H new ATOM 109 N MET A 8 3.881 3.778 -1.676 1.00 0.00 N ATOM 110 CA MET A 8 3.631 2.981 -2.912 1.00 0.00 C ATOM 111 C MET A 8 3.296 1.538 -2.528 1.00 0.00 C ATOM 112 O MET A 8 4.110 0.829 -1.972 1.00 0.00 O ATOM 113 CB MET A 8 4.938 3.050 -3.702 1.00 0.00 C ATOM 114 CG MET A 8 4.733 3.922 -4.943 1.00 0.00 C ATOM 115 SD MET A 8 4.037 5.518 -4.448 1.00 0.00 S ATOM 116 CE MET A 8 3.072 5.821 -5.949 1.00 0.00 C ATOM 0 H MET A 8 4.864 3.901 -1.432 1.00 0.00 H new ATOM 0 HA MET A 8 2.794 3.360 -3.498 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.731 3.464 -3.079 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.253 2.048 -3.995 1.00 0.00 H new ATOM 0 HG2 MET A 8 5.682 4.071 -5.457 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.065 3.423 -5.645 1.00 0.00 H new ATOM 0 HE1 MET A 8 2.549 6.773 -5.859 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.739 5.853 -6.810 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.345 5.019 -6.082 1.00 0.00 H new ATOM 126 N CYS A 9 2.095 1.106 -2.800 1.00 0.00 N ATOM 127 CA CYS A 9 1.701 -0.284 -2.426 1.00 0.00 C ATOM 128 C CYS A 9 1.277 -1.087 -3.646 1.00 0.00 C ATOM 129 O CYS A 9 1.459 -0.682 -4.777 1.00 0.00 O ATOM 130 CB CYS A 9 0.514 -0.105 -1.489 1.00 0.00 C ATOM 131 SG CYS A 9 -0.882 0.564 -2.426 1.00 0.00 S ATOM 0 H CYS A 9 1.370 1.653 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 9 2.529 -0.827 -1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.242 -1.060 -1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.777 0.568 -0.673 1.00 0.00 H new ATOM 136 N ASN A 10 0.704 -2.228 -3.409 1.00 0.00 N ATOM 137 CA ASN A 10 0.244 -3.088 -4.534 1.00 0.00 C ATOM 138 C ASN A 10 -1.183 -3.565 -4.268 1.00 0.00 C ATOM 139 O ASN A 10 -1.476 -4.133 -3.234 1.00 0.00 O ATOM 140 CB ASN A 10 1.216 -4.269 -4.556 1.00 0.00 C ATOM 141 CG ASN A 10 2.274 -4.038 -5.636 1.00 0.00 C ATOM 142 OD1 ASN A 10 2.080 -4.404 -6.778 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.391 -3.442 -5.323 1.00 0.00 N ATOM 0 H ASN A 10 0.532 -2.607 -2.478 1.00 0.00 H new ATOM 0 HA ASN A 10 0.233 -2.560 -5.488 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.693 -4.379 -3.582 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.676 -5.195 -4.753 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.102 -3.283 -6.037 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.554 -3.135 -4.364 1.00 0.00 H new ATOM 150 N LEU A 11 -2.075 -3.332 -5.188 1.00 0.00 N ATOM 151 CA LEU A 11 -3.488 -3.763 -4.984 1.00 0.00 C ATOM 152 C LEU A 11 -3.535 -5.163 -4.364 1.00 0.00 C ATOM 153 O LEU A 11 -4.439 -5.493 -3.624 1.00 0.00 O ATOM 154 CB LEU A 11 -4.104 -3.777 -6.381 1.00 0.00 C ATOM 155 CG LEU A 11 -5.454 -3.063 -6.347 1.00 0.00 C ATOM 156 CD1 LEU A 11 -6.066 -3.054 -7.748 1.00 0.00 C ATOM 157 CD2 LEU A 11 -6.394 -3.797 -5.385 1.00 0.00 C ATOM 0 H LEU A 11 -1.888 -2.862 -6.074 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.025 -3.099 -4.307 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.438 -3.285 -7.089 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.232 -4.804 -6.724 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.312 -2.037 -6.008 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.029 -2.544 -7.721 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.398 -2.532 -8.433 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.208 -4.079 -8.090 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.358 -3.289 -5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.534 -4.823 -5.725 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.960 -3.802 -4.385 1.00 0.00 H new ATOM 169 N LEU A 12 -2.573 -5.991 -4.667 1.00 0.00 N ATOM 170 CA LEU A 12 -2.572 -7.370 -4.101 1.00 0.00 C ATOM 171 C LEU A 12 -1.399 -7.556 -3.131 1.00 0.00 C ATOM 172 O LEU A 12 -1.580 -7.930 -1.990 1.00 0.00 O ATOM 173 CB LEU A 12 -2.417 -8.286 -5.315 1.00 0.00 C ATOM 174 CG LEU A 12 -3.494 -9.370 -5.273 1.00 0.00 C ATOM 175 CD1 LEU A 12 -3.280 -10.251 -4.042 1.00 0.00 C ATOM 176 CD2 LEU A 12 -4.873 -8.711 -5.191 1.00 0.00 C ATOM 0 H LEU A 12 -1.788 -5.773 -5.281 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.478 -7.584 -3.534 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.503 -7.707 -6.235 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.427 -8.741 -5.317 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.433 -9.981 -6.174 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.047 -11.025 -4.010 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.296 -10.717 -4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.344 -9.640 -3.142 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.643 -9.482 -5.161 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.933 -8.103 -4.288 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.027 -8.078 -6.065 1.00 0.00 H new ATOM 188 N ASP A 13 -0.200 -7.301 -3.578 1.00 0.00 N ATOM 189 CA ASP A 13 0.980 -7.467 -2.680 1.00 0.00 C ATOM 190 C ASP A 13 1.196 -6.202 -1.848 1.00 0.00 C ATOM 191 O ASP A 13 2.255 -5.606 -1.867 1.00 0.00 O ATOM 192 CB ASP A 13 2.159 -7.703 -3.623 1.00 0.00 C ATOM 193 CG ASP A 13 1.825 -8.854 -4.572 1.00 0.00 C ATOM 194 OD1 ASP A 13 1.423 -9.899 -4.087 1.00 0.00 O ATOM 195 OD2 ASP A 13 1.975 -8.673 -5.769 1.00 0.00 O ATOM 0 H ASP A 13 0.014 -6.985 -4.524 1.00 0.00 H new ATOM 0 HA ASP A 13 0.852 -8.287 -1.974 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.371 -6.798 -4.192 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.056 -7.938 -3.050 1.00 0.00 H new ATOM 200 N GLN A 14 0.197 -5.784 -1.117 1.00 0.00 N ATOM 201 CA GLN A 14 0.335 -4.558 -0.285 1.00 0.00 C ATOM 202 C GLN A 14 0.743 -4.917 1.145 1.00 0.00 C ATOM 203 O GLN A 14 0.590 -6.038 1.592 1.00 0.00 O ATOM 204 CB GLN A 14 -1.060 -3.907 -0.363 1.00 0.00 C ATOM 205 CG GLN A 14 -1.556 -3.383 1.003 1.00 0.00 C ATOM 206 CD GLN A 14 -2.952 -3.944 1.273 1.00 0.00 C ATOM 207 OE1 GLN A 14 -3.894 -3.624 0.579 1.00 0.00 O ATOM 208 NE2 GLN A 14 -3.125 -4.780 2.260 1.00 0.00 N ATOM 0 H GLN A 14 -0.712 -6.243 -1.062 1.00 0.00 H new ATOM 0 HA GLN A 14 1.115 -3.880 -0.632 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.031 -3.082 -1.074 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.774 -4.635 -0.748 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.869 -3.685 1.794 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.582 -2.293 1.002 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.334 -5.050 2.844 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.051 -5.164 2.447 1.00 0.00 H new ATOM 217 N ASN A 15 1.248 -3.952 1.864 1.00 0.00 N ATOM 218 CA ASN A 15 1.658 -4.187 3.275 1.00 0.00 C ATOM 219 C ASN A 15 1.558 -2.874 4.059 1.00 0.00 C ATOM 220 O ASN A 15 2.422 -2.540 4.849 1.00 0.00 O ATOM 221 CB ASN A 15 3.109 -4.663 3.196 1.00 0.00 C ATOM 222 CG ASN A 15 3.175 -5.965 2.394 1.00 0.00 C ATOM 223 OD1 ASN A 15 2.935 -7.032 2.925 1.00 0.00 O ATOM 224 ND2 ASN A 15 3.493 -5.924 1.128 1.00 0.00 N ATOM 0 H ASN A 15 1.395 -3.000 1.528 1.00 0.00 H new ATOM 0 HA ASN A 15 1.027 -4.917 3.782 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.728 -3.900 2.724 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.507 -4.820 4.199 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.540 -6.787 0.586 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.695 -5.029 0.682 1.00 0.00 H new ATOM 231 N CYS A 16 0.506 -2.123 3.843 1.00 0.00 N ATOM 232 CA CYS A 16 0.353 -0.833 4.575 1.00 0.00 C ATOM 233 C CYS A 16 0.496 -1.074 6.075 1.00 0.00 C ATOM 234 O CYS A 16 0.461 -2.195 6.541 1.00 0.00 O ATOM 235 CB CYS A 16 -1.060 -0.336 4.257 1.00 0.00 C ATOM 236 SG CYS A 16 -1.336 -0.322 2.467 1.00 0.00 S ATOM 0 H CYS A 16 -0.248 -2.348 3.194 1.00 0.00 H new ATOM 0 HA CYS A 16 1.109 -0.106 4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.796 -0.979 4.740 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.199 0.667 4.661 1.00 0.00 H new ATOM 241 N CYS A 17 0.666 -0.031 6.835 1.00 0.00 N ATOM 242 CA CYS A 17 0.821 -0.201 8.302 1.00 0.00 C ATOM 243 C CYS A 17 -0.520 -0.521 8.966 1.00 0.00 C ATOM 244 O CYS A 17 -0.591 -1.332 9.867 1.00 0.00 O ATOM 245 CB CYS A 17 1.375 1.133 8.799 1.00 0.00 C ATOM 246 SG CYS A 17 2.657 0.825 10.040 1.00 0.00 S ATOM 0 H CYS A 17 0.704 0.932 6.502 1.00 0.00 H new ATOM 0 HA CYS A 17 1.481 -1.033 8.546 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.789 1.701 7.966 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.574 1.735 9.229 1.00 0.00 H new ATOM 251 N ASP A 18 -1.581 0.102 8.542 1.00 0.00 N ATOM 252 CA ASP A 18 -2.899 -0.190 9.178 1.00 0.00 C ATOM 253 C ASP A 18 -4.061 0.244 8.278 1.00 0.00 C ATOM 254 O ASP A 18 -4.985 0.894 8.725 1.00 0.00 O ATOM 255 CB ASP A 18 -2.897 0.622 10.472 1.00 0.00 C ATOM 256 CG ASP A 18 -2.654 -0.311 11.660 1.00 0.00 C ATOM 257 OD1 ASP A 18 -2.848 -1.505 11.501 1.00 0.00 O ATOM 258 OD2 ASP A 18 -2.279 0.184 12.710 1.00 0.00 O ATOM 0 H ASP A 18 -1.597 0.793 7.792 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.032 -1.257 9.354 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.122 1.387 10.432 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.849 1.139 10.591 1.00 0.00 H new ATOM 263 N GLY A 19 -4.036 -0.108 7.021 1.00 0.00 N ATOM 264 CA GLY A 19 -5.152 0.292 6.128 1.00 0.00 C ATOM 265 C GLY A 19 -5.264 -0.697 4.971 1.00 0.00 C ATOM 266 O GLY A 19 -5.550 -1.863 5.154 1.00 0.00 O ATOM 0 H GLY A 19 -3.295 -0.652 6.579 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.087 0.319 6.688 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.981 1.298 5.744 1.00 0.00 H new ATOM 270 N TYR A 20 -5.048 -0.230 3.777 1.00 0.00 N ATOM 271 CA TYR A 20 -5.142 -1.114 2.586 1.00 0.00 C ATOM 272 C TYR A 20 -4.405 -0.491 1.410 1.00 0.00 C ATOM 273 O TYR A 20 -3.766 0.532 1.534 1.00 0.00 O ATOM 274 CB TYR A 20 -6.628 -1.196 2.281 1.00 0.00 C ATOM 275 CG TYR A 20 -7.180 -2.498 2.808 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.842 -3.708 2.186 1.00 0.00 C ATOM 277 CD2 TYR A 20 -8.032 -2.493 3.915 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.359 -4.912 2.679 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.550 -3.697 4.407 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.214 -4.907 3.788 1.00 0.00 C ATOM 281 OH TYR A 20 -8.725 -6.094 4.273 1.00 0.00 O ATOM 0 H TYR A 20 -4.807 0.740 3.572 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.698 -2.094 2.764 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.151 -0.356 2.738 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.794 -1.127 1.206 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.185 -3.711 1.329 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.291 -1.559 4.392 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.098 -5.846 2.203 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.208 -3.692 5.263 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.299 -5.911 5.046 1.00 0.00 H new ATOM 291 N CYS A 21 -4.500 -1.095 0.267 1.00 0.00 N ATOM 292 CA CYS A 21 -3.815 -0.530 -0.925 1.00 0.00 C ATOM 293 C CYS A 21 -4.791 -0.398 -2.090 1.00 0.00 C ATOM 294 O CYS A 21 -5.298 -1.375 -2.604 1.00 0.00 O ATOM 295 CB CYS A 21 -2.720 -1.526 -1.285 1.00 0.00 C ATOM 296 SG CYS A 21 -1.994 -1.061 -2.873 1.00 0.00 S ATOM 0 H CYS A 21 -5.022 -1.956 0.103 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.415 0.462 -0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.953 -1.538 -0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.132 -2.534 -1.341 1.00 0.00 H new ATOM 301 N ILE A 22 -5.038 0.800 -2.526 1.00 0.00 N ATOM 302 CA ILE A 22 -5.955 0.997 -3.676 1.00 0.00 C ATOM 303 C ILE A 22 -5.149 1.567 -4.838 1.00 0.00 C ATOM 304 O ILE A 22 -4.269 2.376 -4.640 1.00 0.00 O ATOM 305 CB ILE A 22 -7.030 1.982 -3.203 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.429 3.012 -2.229 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.157 1.212 -2.510 1.00 0.00 C ATOM 308 CD1 ILE A 22 -6.335 2.424 -0.816 1.00 0.00 C ATOM 0 H ILE A 22 -4.643 1.655 -2.134 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.421 0.071 -4.013 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.426 2.513 -4.069 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.438 3.310 -2.572 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.045 3.911 -2.215 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.922 1.912 -2.173 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.597 0.502 -3.211 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.755 0.673 -1.652 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.908 3.166 -0.141 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.331 2.149 -0.469 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.699 1.539 -0.832 1.00 0.00 H new ATOM 320 N VAL A 23 -5.414 1.131 -6.039 1.00 0.00 N ATOM 321 CA VAL A 23 -4.625 1.638 -7.197 1.00 0.00 C ATOM 322 C VAL A 23 -3.140 1.351 -6.954 1.00 0.00 C ATOM 323 O VAL A 23 -2.629 0.321 -7.345 1.00 0.00 O ATOM 324 CB VAL A 23 -4.895 3.143 -7.244 1.00 0.00 C ATOM 325 CG1 VAL A 23 -3.903 3.814 -8.195 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.321 3.384 -7.744 1.00 0.00 C ATOM 0 H VAL A 23 -6.138 0.450 -6.268 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.899 1.163 -8.139 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.779 3.565 -6.246 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.098 4.886 -8.227 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.886 3.640 -7.842 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.017 3.395 -9.195 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.518 4.455 -7.779 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.433 2.962 -8.743 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.029 2.907 -7.067 1.00 0.00 H new ATOM 336 N LEU A 24 -2.447 2.245 -6.299 1.00 0.00 N ATOM 337 CA LEU A 24 -0.997 2.010 -6.021 1.00 0.00 C ATOM 338 C LEU A 24 -0.536 2.819 -4.816 1.00 0.00 C ATOM 339 O LEU A 24 0.599 3.249 -4.745 1.00 0.00 O ATOM 340 CB LEU A 24 -0.267 2.466 -7.277 1.00 0.00 C ATOM 341 CG LEU A 24 0.103 1.249 -8.118 1.00 0.00 C ATOM 342 CD1 LEU A 24 0.206 1.661 -9.585 1.00 0.00 C ATOM 343 CD2 LEU A 24 1.450 0.699 -7.642 1.00 0.00 C ATOM 0 H LEU A 24 -2.820 3.126 -5.945 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.798 0.964 -5.788 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.899 3.141 -7.853 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.631 3.022 -7.007 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.662 0.480 -8.012 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.470 0.793 -10.189 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.753 2.058 -9.920 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.974 2.427 -9.695 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.719 -0.172 -8.240 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.216 1.467 -7.753 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.375 0.410 -6.594 1.00 0.00 H new ATOM 355 N VAL A 25 -1.390 3.019 -3.861 1.00 0.00 N ATOM 356 CA VAL A 25 -0.971 3.791 -2.660 1.00 0.00 C ATOM 357 C VAL A 25 -1.654 3.249 -1.405 1.00 0.00 C ATOM 358 O VAL A 25 -2.800 2.845 -1.423 1.00 0.00 O ATOM 359 CB VAL A 25 -1.398 5.246 -2.896 1.00 0.00 C ATOM 360 CG1 VAL A 25 -0.368 6.181 -2.261 1.00 0.00 C ATOM 361 CG2 VAL A 25 -1.495 5.552 -4.397 1.00 0.00 C ATOM 0 H VAL A 25 -2.354 2.686 -3.855 1.00 0.00 H new ATOM 0 HA VAL A 25 0.106 3.711 -2.511 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.379 5.398 -2.445 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.666 7.216 -2.426 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.311 5.986 -1.190 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.608 6.008 -2.714 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.799 6.589 -4.538 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.523 5.392 -4.864 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.231 4.892 -4.856 1.00 0.00 H new ATOM 371 N CYS A 26 -0.950 3.252 -0.313 1.00 0.00 N ATOM 372 CA CYS A 26 -1.534 2.755 0.969 1.00 0.00 C ATOM 373 C CYS A 26 -2.425 3.841 1.582 1.00 0.00 C ATOM 374 O CYS A 26 -2.079 5.005 1.591 1.00 0.00 O ATOM 375 CB CYS A 26 -0.338 2.485 1.882 1.00 0.00 C ATOM 376 SG CYS A 26 0.196 0.762 1.718 1.00 0.00 S ATOM 0 H CYS A 26 0.014 3.579 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.144 1.863 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.483 3.154 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.607 2.693 2.918 1.00 0.00 H new ATOM 381 N THR A 27 -3.562 3.474 2.095 1.00 0.00 N ATOM 382 CA THR A 27 -4.466 4.490 2.706 1.00 0.00 C ATOM 383 C THR A 27 -3.688 5.370 3.687 1.00 0.00 C ATOM 384 O THR A 27 -3.706 5.063 4.867 1.00 0.00 O ATOM 385 CB THR A 27 -5.529 3.678 3.443 1.00 0.00 C ATOM 386 OG1 THR A 27 -4.914 2.942 4.489 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.206 2.716 2.465 1.00 0.00 C ATOM 388 OXT THR A 27 -3.093 6.337 3.240 1.00 0.00 O ATOM 0 H THR A 27 -3.907 2.515 2.119 1.00 0.00 H new ATOM 0 HA THR A 27 -4.903 5.156 1.961 1.00 0.00 H new ATOM 0 HB THR A 27 -6.278 4.350 3.863 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.566 3.561 5.164 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.965 2.136 2.991 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.675 3.284 1.662 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.461 2.041 2.044 1.00 0.00 H new