USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 hydrogens (2 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 1 CYS N :NH3+ -178:sc= 0.842 (180deg=0) USER MOD Set 1.2: A 14 ASN : amide:sc= 0.135 K(o=0.98,f=-18!) USER MOD Single : A 2 LYS NZ :NH3+ 176:sc= 0.761 (180deg=0.559) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 62:sc= 1.1 USER MOD Single : A 12 SER OG : rot -98:sc= 1.15 USER MOD Single : A 13 GLN : amide:sc= -0.471 K(o=-0.47,f=-7.6!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.961 -3.381 -3.977 1.00 0.97 N ATOM 2 CA CYS A 1 -4.979 -4.352 -3.396 1.00 0.88 C ATOM 3 C CYS A 1 -3.779 -4.516 -4.334 1.00 0.74 C ATOM 4 O CYS A 1 -3.940 -4.789 -5.507 1.00 0.83 O ATOM 5 CB CYS A 1 -5.735 -5.679 -3.263 1.00 1.02 C ATOM 6 SG CYS A 1 -5.779 -6.174 -1.523 1.00 1.14 S ATOM 0 H1 CYS A 1 -6.754 -3.252 -3.317 1.00 0.97 H new ATOM 0 H2 CYS A 1 -5.492 -2.467 -4.137 1.00 0.97 H new ATOM 0 H3 CYS A 1 -6.320 -3.749 -4.881 1.00 0.97 H new ATOM 0 HA CYS A 1 -4.595 -4.010 -2.435 1.00 0.88 H new ATOM 0 HB2 CYS A 1 -6.749 -5.573 -3.648 1.00 1.02 H new ATOM 0 HB3 CYS A 1 -5.247 -6.450 -3.860 1.00 1.02 H new ATOM 13 N LYS A 2 -2.582 -4.354 -3.829 1.00 0.58 N ATOM 14 CA LYS A 2 -1.368 -4.505 -4.693 1.00 0.46 C ATOM 15 C LYS A 2 -0.352 -5.437 -4.019 1.00 0.43 C ATOM 16 O LYS A 2 -0.536 -5.857 -2.892 1.00 0.56 O ATOM 17 CB LYS A 2 -0.790 -3.090 -4.831 1.00 0.42 C ATOM 18 CG LYS A 2 -1.750 -2.212 -5.642 1.00 0.56 C ATOM 19 CD LYS A 2 -1.617 -2.540 -7.131 1.00 0.52 C ATOM 20 CE LYS A 2 -1.361 -1.253 -7.920 1.00 0.67 C ATOM 21 NZ LYS A 2 -0.495 -1.672 -9.057 1.00 0.66 N ATOM 0 H LYS A 2 -2.391 -4.123 -2.854 1.00 0.58 H new ATOM 0 HA LYS A 2 -1.607 -4.940 -5.663 1.00 0.46 H new ATOM 0 HB2 LYS A 2 -0.631 -2.655 -3.844 1.00 0.42 H new ATOM 0 HB3 LYS A 2 0.182 -3.131 -5.322 1.00 0.42 H new ATOM 0 HG2 LYS A 2 -2.776 -2.379 -5.313 1.00 0.56 H new ATOM 0 HG3 LYS A 2 -1.527 -1.159 -5.471 1.00 0.56 H new ATOM 0 HD2 LYS A 2 -0.799 -3.243 -7.287 1.00 0.52 H new ATOM 0 HD3 LYS A 2 -2.526 -3.024 -7.490 1.00 0.52 H new ATOM 0 HE2 LYS A 2 -2.294 -0.813 -8.274 1.00 0.67 H new ATOM 0 HE3 LYS A 2 -0.868 -0.502 -7.303 1.00 0.67 H new ATOM 0 HZ1 LYS A 2 -0.329 -0.860 -9.685 1.00 0.66 H new ATOM 0 HZ2 LYS A 2 0.415 -2.018 -8.691 1.00 0.66 H new ATOM 0 HZ3 LYS A 2 -0.965 -2.431 -9.590 1.00 0.66 H new ATOM 35 N GLN A 3 0.716 -5.765 -4.698 1.00 0.39 N ATOM 36 CA GLN A 3 1.737 -6.674 -4.088 1.00 0.47 C ATOM 37 C GLN A 3 2.646 -5.899 -3.123 1.00 0.47 C ATOM 38 O GLN A 3 2.879 -4.711 -3.283 1.00 0.44 O ATOM 39 CB GLN A 3 2.547 -7.225 -5.266 1.00 0.50 C ATOM 40 CG GLN A 3 2.143 -8.681 -5.523 1.00 0.65 C ATOM 41 CD GLN A 3 1.013 -8.723 -6.553 1.00 0.93 C ATOM 42 OE1 GLN A 3 -0.119 -8.998 -6.218 1.00 1.30 O ATOM 43 NE2 GLN A 3 1.271 -8.459 -7.799 1.00 1.43 N ATOM 0 H GLN A 3 0.927 -5.446 -5.644 1.00 0.39 H new ATOM 0 HA GLN A 3 1.272 -7.471 -3.507 1.00 0.47 H new ATOM 0 HB2 GLN A 3 2.369 -6.624 -6.157 1.00 0.50 H new ATOM 0 HB3 GLN A 3 3.613 -7.165 -5.049 1.00 0.50 H new ATOM 0 HG2 GLN A 3 3.000 -9.249 -5.885 1.00 0.65 H new ATOM 0 HG3 GLN A 3 1.820 -9.149 -4.593 1.00 0.65 H new ATOM 0 HE21 GLN A 3 2.222 -8.227 -8.085 1.00 1.43 H new ATOM 0 HE22 GLN A 3 0.522 -8.484 -8.491 1.00 1.43 H new ATOM 52 N ALA A 4 3.167 -6.565 -2.124 1.00 0.63 N ATOM 53 CA ALA A 4 4.070 -5.878 -1.149 1.00 0.73 C ATOM 54 C ALA A 4 5.279 -5.284 -1.882 1.00 0.76 C ATOM 55 O ALA A 4 5.965 -5.968 -2.618 1.00 0.85 O ATOM 56 CB ALA A 4 4.516 -6.975 -0.178 1.00 0.95 C ATOM 0 H ALA A 4 3.006 -7.555 -1.941 1.00 0.63 H new ATOM 0 HA ALA A 4 3.574 -5.056 -0.632 1.00 0.73 H new ATOM 0 HB1 ALA A 4 5.184 -6.549 0.571 1.00 0.95 H new ATOM 0 HB2 ALA A 4 3.643 -7.401 0.315 1.00 0.95 H new ATOM 0 HB3 ALA A 4 5.040 -7.757 -0.728 1.00 0.95 H new ATOM 62 N GLY A 5 5.538 -4.016 -1.692 1.00 0.76 N ATOM 63 CA GLY A 5 6.699 -3.370 -2.384 1.00 0.89 C ATOM 64 C GLY A 5 6.402 -3.169 -3.879 1.00 0.80 C ATOM 65 O GLY A 5 7.271 -2.783 -4.635 1.00 0.91 O ATOM 0 H GLY A 5 4.997 -3.398 -1.088 1.00 0.76 H new ATOM 0 HA2 GLY A 5 6.915 -2.408 -1.919 1.00 0.89 H new ATOM 0 HA3 GLY A 5 7.589 -3.989 -2.266 1.00 0.89 H new ATOM 69 N GLU A 6 5.190 -3.422 -4.315 1.00 0.66 N ATOM 70 CA GLU A 6 4.857 -3.245 -5.754 1.00 0.61 C ATOM 71 C GLU A 6 4.459 -1.791 -6.031 1.00 0.70 C ATOM 72 O GLU A 6 5.118 -1.090 -6.779 1.00 0.93 O ATOM 73 CB GLU A 6 3.692 -4.207 -6.011 1.00 0.46 C ATOM 74 CG GLU A 6 3.284 -4.164 -7.489 1.00 0.47 C ATOM 75 CD GLU A 6 1.788 -3.873 -7.599 1.00 0.49 C ATOM 76 OE1 GLU A 6 1.006 -4.709 -7.174 1.00 0.56 O ATOM 77 OE2 GLU A 6 1.447 -2.816 -8.105 1.00 0.73 O ATOM 0 H GLU A 6 4.419 -3.744 -3.730 1.00 0.66 H new ATOM 0 HA GLU A 6 5.701 -3.459 -6.410 1.00 0.61 H new ATOM 0 HB2 GLU A 6 3.981 -5.221 -5.736 1.00 0.46 H new ATOM 0 HB3 GLU A 6 2.843 -3.936 -5.384 1.00 0.46 H new ATOM 0 HG2 GLU A 6 3.854 -3.396 -8.012 1.00 0.47 H new ATOM 0 HG3 GLU A 6 3.516 -5.115 -7.969 1.00 0.47 H new ATOM 84 N SER A 7 3.392 -1.329 -5.428 1.00 0.57 N ATOM 85 CA SER A 7 2.945 0.089 -5.644 1.00 0.70 C ATOM 86 C SER A 7 1.781 0.439 -4.705 1.00 0.59 C ATOM 87 O SER A 7 0.935 -0.387 -4.414 1.00 0.62 O ATOM 88 CB SER A 7 2.489 0.159 -7.104 1.00 0.81 C ATOM 89 OG SER A 7 3.605 0.450 -7.940 1.00 1.10 O ATOM 0 H SER A 7 2.807 -1.872 -4.793 1.00 0.57 H new ATOM 0 HA SER A 7 3.746 0.797 -5.434 1.00 0.70 H new ATOM 0 HB2 SER A 7 2.037 -0.788 -7.400 1.00 0.81 H new ATOM 0 HB3 SER A 7 1.725 0.927 -7.220 1.00 0.81 H new ATOM 0 HG SER A 7 4.268 -0.268 -7.862 1.00 1.10 H new ATOM 95 N CYS A 8 1.732 1.661 -4.234 1.00 0.53 N ATOM 96 CA CYS A 8 0.624 2.084 -3.313 1.00 0.45 C ATOM 97 C CYS A 8 0.697 3.592 -3.053 1.00 0.44 C ATOM 98 O CYS A 8 1.750 4.192 -3.153 1.00 0.52 O ATOM 99 CB CYS A 8 0.863 1.314 -2.012 1.00 0.45 C ATOM 100 SG CYS A 8 -0.310 1.873 -0.751 1.00 0.37 S ATOM 0 H CYS A 8 2.414 2.389 -4.447 1.00 0.53 H new ATOM 0 HA CYS A 8 -0.358 1.876 -3.737 1.00 0.45 H new ATOM 0 HB2 CYS A 8 0.745 0.244 -2.184 1.00 0.45 H new ATOM 0 HB3 CYS A 8 1.885 1.471 -1.667 1.00 0.45 H new ATOM 105 N ASP A 9 -0.407 4.201 -2.713 1.00 0.45 N ATOM 106 CA ASP A 9 -0.402 5.670 -2.443 1.00 0.52 C ATOM 107 C ASP A 9 -0.630 5.936 -0.946 1.00 0.50 C ATOM 108 O ASP A 9 -0.772 5.020 -0.155 1.00 0.57 O ATOM 109 CB ASP A 9 -1.563 6.238 -3.276 1.00 0.65 C ATOM 110 CG ASP A 9 -1.637 5.540 -4.638 1.00 0.74 C ATOM 111 OD1 ASP A 9 -0.877 5.912 -5.513 1.00 0.88 O ATOM 112 OD2 ASP A 9 -2.458 4.645 -4.780 1.00 0.81 O ATOM 0 H ASP A 9 -1.314 3.745 -2.610 1.00 0.45 H new ATOM 0 HA ASP A 9 0.549 6.133 -2.706 1.00 0.52 H new ATOM 0 HB2 ASP A 9 -2.503 6.104 -2.740 1.00 0.65 H new ATOM 0 HB3 ASP A 9 -1.427 7.310 -3.417 1.00 0.65 H new ATOM 117 N ILE A 10 -0.680 7.183 -0.556 1.00 0.51 N ATOM 118 CA ILE A 10 -0.915 7.515 0.888 1.00 0.52 C ATOM 119 C ILE A 10 -2.412 7.382 1.193 1.00 0.53 C ATOM 120 O ILE A 10 -2.834 6.530 1.951 1.00 0.51 O ATOM 121 CB ILE A 10 -0.453 8.973 1.065 1.00 0.66 C ATOM 122 CG1 ILE A 10 0.909 9.190 0.393 1.00 0.77 C ATOM 123 CG2 ILE A 10 -0.329 9.286 2.556 1.00 0.73 C ATOM 124 CD1 ILE A 10 0.718 9.956 -0.922 1.00 0.89 C ATOM 0 H ILE A 10 -0.569 7.988 -1.172 1.00 0.51 H new ATOM 0 HA ILE A 10 -0.375 6.851 1.563 1.00 0.52 H new ATOM 0 HB ILE A 10 -1.187 9.632 0.601 1.00 0.66 H new ATOM 0 HG12 ILE A 10 1.569 9.747 1.058 1.00 0.77 H new ATOM 0 HG13 ILE A 10 1.388 8.230 0.200 1.00 0.77 H new ATOM 0 HG21 ILE A 10 -0.002 10.318 2.685 1.00 0.73 H new ATOM 0 HG22 ILE A 10 -1.297 9.149 3.038 1.00 0.73 H new ATOM 0 HG23 ILE A 10 0.400 8.615 3.009 1.00 0.73 H new ATOM 0 HD11 ILE A 10 1.687 10.109 -1.398 1.00 0.89 H new ATOM 0 HD12 ILE A 10 0.074 9.381 -1.587 1.00 0.89 H new ATOM 0 HD13 ILE A 10 0.258 10.923 -0.717 1.00 0.89 H new ATOM 136 N PHE A 11 -3.209 8.207 0.573 1.00 0.66 N ATOM 137 CA PHE A 11 -4.697 8.142 0.765 1.00 0.74 C ATOM 138 C PHE A 11 -5.229 6.838 0.153 1.00 0.70 C ATOM 139 O PHE A 11 -6.121 6.201 0.679 1.00 0.78 O ATOM 140 CB PHE A 11 -5.269 9.366 0.016 1.00 0.88 C ATOM 141 CG PHE A 11 -4.729 9.427 -1.401 1.00 0.86 C ATOM 142 CD1 PHE A 11 -5.347 8.691 -2.417 1.00 0.86 C ATOM 143 CD2 PHE A 11 -3.597 10.200 -1.689 1.00 0.89 C ATOM 144 CE1 PHE A 11 -4.834 8.725 -3.718 1.00 0.88 C ATOM 145 CE2 PHE A 11 -3.082 10.232 -2.988 1.00 0.93 C ATOM 146 CZ PHE A 11 -3.700 9.493 -4.004 1.00 0.92 C ATOM 0 H PHE A 11 -2.894 8.935 -0.068 1.00 0.66 H new ATOM 0 HA PHE A 11 -4.982 8.156 1.817 1.00 0.74 H new ATOM 0 HB2 PHE A 11 -6.357 9.309 -0.006 1.00 0.88 H new ATOM 0 HB3 PHE A 11 -5.008 10.280 0.550 1.00 0.88 H new ATOM 0 HD1 PHE A 11 -6.221 8.096 -2.197 1.00 0.86 H new ATOM 0 HD2 PHE A 11 -3.121 10.772 -0.906 1.00 0.89 H new ATOM 0 HE1 PHE A 11 -5.314 8.158 -4.502 1.00 0.88 H new ATOM 0 HE2 PHE A 11 -2.208 10.827 -3.208 1.00 0.93 H new ATOM 0 HZ PHE A 11 -3.302 9.516 -5.008 1.00 0.92 H new ATOM 156 N SER A 12 -4.667 6.449 -0.959 1.00 0.64 N ATOM 157 CA SER A 12 -5.093 5.194 -1.646 1.00 0.65 C ATOM 158 C SER A 12 -4.188 4.030 -1.207 1.00 0.54 C ATOM 159 O SER A 12 -3.165 3.751 -1.809 1.00 0.59 O ATOM 160 CB SER A 12 -4.940 5.504 -3.143 1.00 0.70 C ATOM 161 OG SER A 12 -4.779 4.292 -3.871 1.00 0.73 O ATOM 0 H SER A 12 -3.917 6.956 -1.429 1.00 0.64 H new ATOM 0 HA SER A 12 -6.113 4.894 -1.406 1.00 0.65 H new ATOM 0 HB2 SER A 12 -5.816 6.042 -3.504 1.00 0.70 H new ATOM 0 HB3 SER A 12 -4.079 6.153 -3.304 1.00 0.70 H new ATOM 0 HG SER A 12 -3.826 4.135 -4.038 1.00 0.73 H new ATOM 167 N GLN A 13 -4.558 3.357 -0.148 1.00 0.49 N ATOM 168 CA GLN A 13 -3.725 2.212 0.357 1.00 0.43 C ATOM 169 C GLN A 13 -4.094 0.922 -0.398 1.00 0.46 C ATOM 170 O GLN A 13 -5.254 0.663 -0.664 1.00 0.59 O ATOM 171 CB GLN A 13 -4.066 2.091 1.852 1.00 0.46 C ATOM 172 CG GLN A 13 -4.018 3.476 2.525 1.00 0.47 C ATOM 173 CD GLN A 13 -2.830 3.562 3.489 1.00 0.34 C ATOM 174 OE1 GLN A 13 -2.521 2.617 4.184 1.00 0.40 O ATOM 175 NE2 GLN A 13 -2.147 4.665 3.558 1.00 0.43 N ATOM 0 H GLN A 13 -5.401 3.547 0.393 1.00 0.49 H new ATOM 0 HA GLN A 13 -2.658 2.375 0.204 1.00 0.43 H new ATOM 0 HB2 GLN A 13 -5.058 1.655 1.972 1.00 0.46 H new ATOM 0 HB3 GLN A 13 -3.361 1.418 2.339 1.00 0.46 H new ATOM 0 HG2 GLN A 13 -3.935 4.253 1.766 1.00 0.47 H new ATOM 0 HG3 GLN A 13 -4.947 3.657 3.066 1.00 0.47 H new ATOM 0 HE21 GLN A 13 -2.404 5.461 2.975 1.00 0.43 H new ATOM 0 HE22 GLN A 13 -1.354 4.735 4.195 1.00 0.43 H new ATOM 184 N ASN A 14 -3.121 0.114 -0.757 1.00 0.45 N ATOM 185 CA ASN A 14 -3.436 -1.142 -1.509 1.00 0.54 C ATOM 186 C ASN A 14 -2.826 -2.392 -0.838 1.00 0.52 C ATOM 187 O ASN A 14 -2.768 -3.449 -1.438 1.00 0.63 O ATOM 188 CB ASN A 14 -2.833 -0.916 -2.899 1.00 0.57 C ATOM 189 CG ASN A 14 -3.936 -0.500 -3.873 1.00 0.74 C ATOM 190 OD1 ASN A 14 -4.673 -1.335 -4.363 1.00 0.84 O ATOM 191 ND2 ASN A 14 -4.091 0.757 -4.173 1.00 0.88 N ATOM 0 H ASN A 14 -2.132 0.269 -0.563 1.00 0.45 H new ATOM 0 HA ASN A 14 -4.509 -1.332 -1.541 1.00 0.54 H new ATOM 0 HB2 ASN A 14 -2.065 -0.144 -2.852 1.00 0.57 H new ATOM 0 HB3 ASN A 14 -2.349 -1.827 -3.249 1.00 0.57 H new ATOM 0 HD21 ASN A 14 -4.829 1.040 -4.818 1.00 0.88 H new ATOM 0 HD22 ASN A 14 -3.474 1.459 -3.764 1.00 0.88 H new ATOM 198 N CYS A 15 -2.399 -2.296 0.400 1.00 0.53 N ATOM 199 CA CYS A 15 -1.827 -3.513 1.088 1.00 0.60 C ATOM 200 C CYS A 15 -2.986 -4.415 1.543 1.00 0.79 C ATOM 201 O CYS A 15 -3.665 -4.111 2.506 1.00 0.90 O ATOM 202 CB CYS A 15 -1.037 -3.009 2.310 1.00 0.59 C ATOM 203 SG CYS A 15 0.735 -2.937 1.926 1.00 0.76 S ATOM 0 H CYS A 15 -2.418 -1.445 0.961 1.00 0.53 H new ATOM 0 HA CYS A 15 -1.178 -4.085 0.424 1.00 0.60 H new ATOM 0 HB2 CYS A 15 -1.394 -2.021 2.600 1.00 0.59 H new ATOM 0 HB3 CYS A 15 -1.206 -3.671 3.159 1.00 0.59 H new ATOM 208 N CYS A 16 -3.221 -5.515 0.855 1.00 0.86 N ATOM 209 CA CYS A 16 -4.353 -6.437 1.224 1.00 1.07 C ATOM 210 C CYS A 16 -4.377 -6.711 2.725 1.00 1.20 C ATOM 211 O CYS A 16 -5.426 -6.784 3.334 1.00 1.35 O ATOM 212 CB CYS A 16 -4.083 -7.734 0.455 1.00 1.11 C ATOM 213 SG CYS A 16 -4.208 -7.429 -1.328 1.00 1.09 S ATOM 0 H CYS A 16 -2.673 -5.815 0.049 1.00 0.86 H new ATOM 0 HA CYS A 16 -5.319 -5.999 0.973 1.00 1.07 H new ATOM 0 HB2 CYS A 16 -3.091 -8.113 0.700 1.00 1.11 H new ATOM 0 HB3 CYS A 16 -4.799 -8.500 0.753 1.00 1.11 H new ATOM 218 N VAL A 17 -3.230 -6.851 3.319 1.00 1.18 N ATOM 219 CA VAL A 17 -3.166 -7.112 4.794 1.00 1.33 C ATOM 220 C VAL A 17 -1.991 -6.350 5.417 1.00 1.25 C ATOM 221 O VAL A 17 -1.179 -6.913 6.129 1.00 1.37 O ATOM 222 CB VAL A 17 -2.977 -8.633 4.962 1.00 1.51 C ATOM 223 CG1 VAL A 17 -4.288 -9.364 4.668 1.00 1.66 C ATOM 224 CG2 VAL A 17 -1.893 -9.148 4.009 1.00 1.53 C ATOM 0 H VAL A 17 -2.325 -6.797 2.851 1.00 1.18 H new ATOM 0 HA VAL A 17 -4.073 -6.774 5.296 1.00 1.33 H new ATOM 0 HB VAL A 17 -2.673 -8.825 5.991 1.00 1.51 H new ATOM 0 HG11 VAL A 17 -4.141 -10.437 4.790 1.00 1.66 H new ATOM 0 HG12 VAL A 17 -5.058 -9.022 5.359 1.00 1.66 H new ATOM 0 HG13 VAL A 17 -4.600 -9.154 3.645 1.00 1.66 H new ATOM 0 HG21 VAL A 17 -1.773 -10.223 4.141 1.00 1.53 H new ATOM 0 HG22 VAL A 17 -2.184 -8.939 2.980 1.00 1.53 H new ATOM 0 HG23 VAL A 17 -0.949 -8.648 4.227 1.00 1.53 H new ATOM 234 N GLY A 18 -1.889 -5.069 5.153 1.00 1.08 N ATOM 235 CA GLY A 18 -0.755 -4.282 5.735 1.00 1.02 C ATOM 236 C GLY A 18 -1.016 -2.775 5.629 1.00 0.85 C ATOM 237 O GLY A 18 -1.913 -2.332 4.937 1.00 0.81 O ATOM 0 H GLY A 18 -2.534 -4.539 4.567 1.00 1.08 H new ATOM 0 HA2 GLY A 18 -0.616 -4.557 6.780 1.00 1.02 H new ATOM 0 HA3 GLY A 18 0.170 -4.531 5.214 1.00 1.02 H new ATOM 241 N THR A 19 -0.220 -1.985 6.306 1.00 0.84 N ATOM 242 CA THR A 19 -0.392 -0.493 6.249 1.00 0.68 C ATOM 243 C THR A 19 0.258 0.068 4.975 1.00 0.53 C ATOM 244 O THR A 19 1.082 -0.579 4.356 1.00 0.66 O ATOM 245 CB THR A 19 0.315 0.048 7.500 1.00 0.73 C ATOM 246 OG1 THR A 19 0.130 1.453 7.566 1.00 0.72 O ATOM 247 CG2 THR A 19 1.814 -0.257 7.440 1.00 0.83 C ATOM 0 H THR A 19 0.545 -2.307 6.899 1.00 0.84 H new ATOM 0 HA THR A 19 -1.443 -0.203 6.224 1.00 0.68 H new ATOM 0 HB THR A 19 -0.109 -0.431 8.382 1.00 0.73 H new ATOM 0 HG1 THR A 19 0.578 1.805 8.364 1.00 0.72 H new ATOM 0 HG21 THR A 19 2.301 0.133 8.334 1.00 0.83 H new ATOM 0 HG22 THR A 19 1.964 -1.335 7.386 1.00 0.83 H new ATOM 0 HG23 THR A 19 2.246 0.214 6.557 1.00 0.83 H new ATOM 255 N CYS A 20 -0.115 1.256 4.565 1.00 0.35 N ATOM 256 CA CYS A 20 0.483 1.827 3.311 1.00 0.25 C ATOM 257 C CYS A 20 0.823 3.325 3.441 1.00 0.23 C ATOM 258 O CYS A 20 0.964 3.990 2.437 1.00 0.30 O ATOM 259 CB CYS A 20 -0.600 1.632 2.249 1.00 0.26 C ATOM 260 SG CYS A 20 0.074 0.704 0.851 1.00 0.28 S ATOM 0 H CYS A 20 -0.798 1.850 5.035 1.00 0.35 H new ATOM 0 HA CYS A 20 1.425 1.333 3.072 1.00 0.25 H new ATOM 0 HB2 CYS A 20 -1.449 1.099 2.676 1.00 0.26 H new ATOM 0 HB3 CYS A 20 -0.969 2.600 1.911 1.00 0.26 H new ATOM 265 N ALA A 21 0.959 3.850 4.651 1.00 0.27 N ATOM 266 CA ALA A 21 1.287 5.317 4.851 1.00 0.37 C ATOM 267 C ALA A 21 1.938 5.933 3.598 1.00 0.46 C ATOM 268 O ALA A 21 1.393 6.827 2.981 1.00 0.57 O ATOM 269 CB ALA A 21 2.261 5.341 6.034 1.00 0.45 C ATOM 0 H ALA A 21 0.856 3.320 5.516 1.00 0.27 H new ATOM 0 HA ALA A 21 0.389 5.906 5.036 1.00 0.37 H new ATOM 0 HB1 ALA A 21 2.550 6.370 6.246 1.00 0.45 H new ATOM 0 HB2 ALA A 21 1.778 4.911 6.912 1.00 0.45 H new ATOM 0 HB3 ALA A 21 3.148 4.758 5.787 1.00 0.45 H new ATOM 275 N PHE A 22 3.087 5.439 3.215 1.00 0.51 N ATOM 276 CA PHE A 22 3.774 5.957 1.988 1.00 0.68 C ATOM 277 C PHE A 22 4.324 4.790 1.141 1.00 0.75 C ATOM 278 O PHE A 22 5.078 4.993 0.211 1.00 0.99 O ATOM 279 CB PHE A 22 4.917 6.827 2.516 1.00 0.75 C ATOM 280 CG PHE A 22 4.701 8.260 2.067 1.00 0.97 C ATOM 281 CD1 PHE A 22 5.074 8.657 0.775 1.00 1.28 C ATOM 282 CD2 PHE A 22 4.125 9.193 2.941 1.00 1.23 C ATOM 283 CE1 PHE A 22 4.871 9.978 0.361 1.00 1.65 C ATOM 284 CE2 PHE A 22 3.924 10.514 2.524 1.00 1.62 C ATOM 285 CZ PHE A 22 4.297 10.906 1.234 1.00 1.77 C ATOM 0 H PHE A 22 3.585 4.693 3.702 1.00 0.51 H new ATOM 0 HA PHE A 22 3.097 6.517 1.343 1.00 0.68 H new ATOM 0 HB2 PHE A 22 4.956 6.776 3.604 1.00 0.75 H new ATOM 0 HB3 PHE A 22 5.873 6.457 2.145 1.00 0.75 H new ATOM 0 HD1 PHE A 22 5.519 7.942 0.098 1.00 1.28 H new ATOM 0 HD2 PHE A 22 3.836 8.892 3.937 1.00 1.23 H new ATOM 0 HE1 PHE A 22 5.158 10.281 -0.635 1.00 1.65 H new ATOM 0 HE2 PHE A 22 3.481 11.231 3.199 1.00 1.62 H new ATOM 0 HZ PHE A 22 4.141 11.925 0.913 1.00 1.77 H new ATOM 295 N ILE A 23 3.946 3.569 1.462 1.00 0.61 N ATOM 296 CA ILE A 23 4.437 2.366 0.694 1.00 0.72 C ATOM 297 C ILE A 23 3.655 1.122 1.148 1.00 0.58 C ATOM 298 O ILE A 23 3.269 1.022 2.297 1.00 0.55 O ATOM 299 CB ILE A 23 5.943 2.179 1.021 1.00 0.95 C ATOM 300 CG1 ILE A 23 6.444 3.213 2.044 1.00 1.10 C ATOM 301 CG2 ILE A 23 6.760 2.319 -0.267 1.00 1.12 C ATOM 302 CD1 ILE A 23 7.766 2.734 2.646 1.00 1.49 C ATOM 0 H ILE A 23 3.312 3.351 2.231 1.00 0.61 H new ATOM 0 HA ILE A 23 4.293 2.506 -0.377 1.00 0.72 H new ATOM 0 HB ILE A 23 6.068 1.187 1.455 1.00 0.95 H new ATOM 0 HG12 ILE A 23 6.581 4.181 1.562 1.00 1.10 H new ATOM 0 HG13 ILE A 23 5.702 3.351 2.831 1.00 1.10 H new ATOM 0 HG21 ILE A 23 7.819 2.188 -0.042 1.00 1.12 H new ATOM 0 HG22 ILE A 23 6.444 1.560 -0.982 1.00 1.12 H new ATOM 0 HG23 ILE A 23 6.599 3.309 -0.694 1.00 1.12 H new ATOM 0 HD11 ILE A 23 8.122 3.466 3.371 1.00 1.49 H new ATOM 0 HD12 ILE A 23 7.614 1.776 3.143 1.00 1.49 H new ATOM 0 HD13 ILE A 23 8.506 2.619 1.854 1.00 1.49 H new ATOM 314 N CYS A 24 3.422 0.169 0.274 1.00 0.56 N ATOM 315 CA CYS A 24 2.664 -1.054 0.703 1.00 0.52 C ATOM 316 C CYS A 24 3.626 -2.177 1.101 1.00 0.71 C ATOM 317 O CYS A 24 4.258 -2.795 0.263 1.00 0.76 O ATOM 318 CB CYS A 24 1.811 -1.472 -0.502 1.00 0.41 C ATOM 319 SG CYS A 24 0.851 -2.954 -0.091 1.00 0.57 S ATOM 0 H CYS A 24 3.718 0.182 -0.702 1.00 0.56 H new ATOM 0 HA CYS A 24 2.043 -0.848 1.575 1.00 0.52 H new ATOM 0 HB2 CYS A 24 1.141 -0.660 -0.784 1.00 0.41 H new ATOM 0 HB3 CYS A 24 2.452 -1.669 -1.362 1.00 0.41 H new ATOM 324 N ILE A 25 3.731 -2.445 2.379 1.00 0.85 N ATOM 325 CA ILE A 25 4.639 -3.535 2.858 1.00 1.06 C ATOM 326 C ILE A 25 3.815 -4.606 3.588 1.00 1.14 C ATOM 327 O ILE A 25 3.438 -4.439 4.734 1.00 1.30 O ATOM 328 CB ILE A 25 5.623 -2.852 3.816 1.00 1.19 C ATOM 329 CG1 ILE A 25 6.455 -1.820 3.048 1.00 1.25 C ATOM 330 CG2 ILE A 25 6.567 -3.896 4.426 1.00 1.41 C ATOM 331 CD1 ILE A 25 6.840 -0.673 3.982 1.00 1.55 C ATOM 0 H ILE A 25 3.225 -1.954 3.115 1.00 0.85 H new ATOM 0 HA ILE A 25 5.163 -4.033 2.042 1.00 1.06 H new ATOM 0 HB ILE A 25 5.060 -2.360 4.609 1.00 1.19 H new ATOM 0 HG12 ILE A 25 7.352 -2.289 2.644 1.00 1.25 H new ATOM 0 HG13 ILE A 25 5.886 -1.437 2.201 1.00 1.25 H new ATOM 0 HG21 ILE A 25 7.263 -3.404 5.105 1.00 1.41 H new ATOM 0 HG22 ILE A 25 5.985 -4.636 4.976 1.00 1.41 H new ATOM 0 HG23 ILE A 25 7.125 -4.391 3.631 1.00 1.41 H new ATOM 0 HD11 ILE A 25 7.432 0.060 3.434 1.00 1.55 H new ATOM 0 HD12 ILE A 25 5.937 -0.197 4.365 1.00 1.55 H new ATOM 0 HD13 ILE A 25 7.426 -1.063 4.814 1.00 1.55 H new ATOM 343 N GLU A 26 3.527 -5.697 2.928 1.00 1.24 N ATOM 344 CA GLU A 26 2.722 -6.780 3.574 1.00 1.40 C ATOM 345 C GLU A 26 3.602 -7.626 4.506 1.00 1.67 C ATOM 346 O GLU A 26 4.791 -7.826 4.261 1.00 2.30 O ATOM 347 CB GLU A 26 2.192 -7.629 2.414 1.00 1.41 C ATOM 348 CG GLU A 26 0.731 -8.003 2.678 1.00 1.41 C ATOM 349 CD GLU A 26 -0.198 -6.942 2.083 1.00 1.10 C ATOM 350 OE1 GLU A 26 -0.358 -5.907 2.705 1.00 1.47 O ATOM 351 OE2 GLU A 26 -0.754 -7.191 1.028 1.00 1.26 O ATOM 0 H GLU A 26 3.814 -5.887 1.968 1.00 1.24 H new ATOM 0 HA GLU A 26 1.916 -6.378 4.188 1.00 1.40 H new ATOM 0 HB2 GLU A 26 2.273 -7.076 1.478 1.00 1.41 H new ATOM 0 HB3 GLU A 26 2.795 -8.531 2.305 1.00 1.41 H new ATOM 0 HG2 GLU A 26 0.512 -8.977 2.240 1.00 1.41 H new ATOM 0 HG3 GLU A 26 0.558 -8.090 3.751 1.00 1.41 H new HETATM 358 N NH2 A 27 3.046 -8.174 5.644 1.00 0.00 N TER 361 NH2 A 27