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 2 LYS NZ :NH3+ 176:sc= 1.13! (180deg=0.782) USER MOD Set 1.2: A 7 SER OG : rot -157:sc= -0.457! USER MOD Single : A 1 CYS N :NH3+ 171:sc= 1.35 (180deg=1.17) USER MOD Single : A 3 GLN : amide:sc= -0.107 X(o=-0.11,f=0.069) USER MOD Single : A 12 SER OG : rot -87:sc= 1.33 USER MOD Single : A 13 GLN : amide:sc= -3.27! C(o=-3.3!,f=-8.3!) USER MOD Single : A 14 ASN : amide:sc= -3.86! C(o=-3.9!,f=-5.6!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.138 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.917 -4.442 -3.176 1.00 0.86 N ATOM 2 CA CYS A 1 -4.340 -5.811 -2.990 1.00 0.73 C ATOM 3 C CYS A 1 -3.102 -5.978 -3.875 1.00 0.73 C ATOM 4 O CYS A 1 -3.166 -6.557 -4.941 1.00 0.86 O ATOM 5 CB CYS A 1 -5.444 -6.790 -3.408 1.00 0.83 C ATOM 6 SG CYS A 1 -6.273 -7.434 -1.931 1.00 0.91 S ATOM 0 H1 CYS A 1 -5.837 -4.385 -2.694 1.00 0.86 H new ATOM 0 H2 CYS A 1 -4.270 -3.735 -2.772 1.00 0.86 H new ATOM 0 H3 CYS A 1 -5.045 -4.254 -4.191 1.00 0.86 H new ATOM 0 HA CYS A 1 -4.027 -5.987 -1.961 1.00 0.73 H new ATOM 0 HB2 CYS A 1 -6.165 -6.288 -4.053 1.00 0.83 H new ATOM 0 HB3 CYS A 1 -5.018 -7.610 -3.985 1.00 0.83 H new ATOM 13 N LYS A 2 -1.981 -5.467 -3.441 1.00 0.66 N ATOM 14 CA LYS A 2 -0.729 -5.583 -4.251 1.00 0.70 C ATOM 15 C LYS A 2 0.412 -6.111 -3.370 1.00 0.63 C ATOM 16 O LYS A 2 0.588 -5.676 -2.250 1.00 0.56 O ATOM 17 CB LYS A 2 -0.433 -4.158 -4.730 1.00 0.72 C ATOM 18 CG LYS A 2 -1.529 -3.697 -5.700 1.00 0.93 C ATOM 19 CD LYS A 2 -0.899 -3.290 -7.037 1.00 0.95 C ATOM 20 CE LYS A 2 -1.129 -1.794 -7.293 1.00 0.87 C ATOM 21 NZ LYS A 2 0.121 -1.132 -6.824 1.00 0.70 N ATOM 0 H LYS A 2 -1.876 -4.971 -2.556 1.00 0.66 H new ATOM 0 HA LYS A 2 -0.832 -6.274 -5.087 1.00 0.70 H new ATOM 0 HB2 LYS A 2 -0.381 -3.481 -3.877 1.00 0.72 H new ATOM 0 HB3 LYS A 2 0.539 -4.125 -5.223 1.00 0.72 H new ATOM 0 HG2 LYS A 2 -2.250 -4.499 -5.856 1.00 0.93 H new ATOM 0 HG3 LYS A 2 -2.075 -2.856 -5.273 1.00 0.93 H new ATOM 0 HD2 LYS A 2 0.170 -3.505 -7.025 1.00 0.95 H new ATOM 0 HD3 LYS A 2 -1.333 -3.877 -7.846 1.00 0.95 H new ATOM 0 HE2 LYS A 2 -1.309 -1.596 -8.350 1.00 0.87 H new ATOM 0 HE3 LYS A 2 -1.999 -1.428 -6.748 1.00 0.87 H new ATOM 0 HZ1 LYS A 2 0.071 -0.113 -7.027 1.00 0.70 H new ATOM 0 HZ2 LYS A 2 0.227 -1.276 -5.799 1.00 0.70 H new ATOM 0 HZ3 LYS A 2 0.938 -1.544 -7.318 1.00 0.70 H new ATOM 35 N GLN A 3 1.181 -7.048 -3.870 1.00 0.74 N ATOM 36 CA GLN A 3 2.312 -7.624 -3.064 1.00 0.77 C ATOM 37 C GLN A 3 3.245 -6.521 -2.529 1.00 0.66 C ATOM 38 O GLN A 3 3.332 -5.438 -3.081 1.00 0.60 O ATOM 39 CB GLN A 3 3.065 -8.540 -4.035 1.00 0.97 C ATOM 40 CG GLN A 3 3.385 -9.872 -3.342 1.00 1.40 C ATOM 41 CD GLN A 3 4.771 -9.806 -2.697 1.00 1.68 C ATOM 42 OE1 GLN A 3 4.901 -9.934 -1.500 1.00 1.83 O ATOM 43 NE2 GLN A 3 5.820 -9.616 -3.443 1.00 2.05 N ATOM 0 H GLN A 3 1.076 -7.442 -4.805 1.00 0.74 H new ATOM 0 HA GLN A 3 1.945 -8.158 -2.188 1.00 0.77 H new ATOM 0 HB2 GLN A 3 2.462 -8.717 -4.925 1.00 0.97 H new ATOM 0 HB3 GLN A 3 3.986 -8.059 -4.364 1.00 0.97 H new ATOM 0 HG2 GLN A 3 2.632 -10.087 -2.584 1.00 1.40 H new ATOM 0 HG3 GLN A 3 3.350 -10.686 -4.066 1.00 1.40 H new ATOM 0 HE21 GLN A 3 5.716 -9.508 -4.452 1.00 2.05 H new ATOM 0 HE22 GLN A 3 6.747 -9.575 -3.019 1.00 2.05 H new ATOM 52 N ALA A 4 3.941 -6.795 -1.452 1.00 0.69 N ATOM 53 CA ALA A 4 4.871 -5.777 -0.864 1.00 0.68 C ATOM 54 C ALA A 4 5.839 -5.240 -1.929 1.00 0.75 C ATOM 55 O ALA A 4 6.471 -5.990 -2.652 1.00 0.90 O ATOM 56 CB ALA A 4 5.631 -6.521 0.237 1.00 0.84 C ATOM 0 H ALA A 4 3.905 -7.683 -0.952 1.00 0.69 H new ATOM 0 HA ALA A 4 4.334 -4.912 -0.475 1.00 0.68 H new ATOM 0 HB1 ALA A 4 6.334 -5.841 0.717 1.00 0.84 H new ATOM 0 HB2 ALA A 4 4.924 -6.895 0.978 1.00 0.84 H new ATOM 0 HB3 ALA A 4 6.176 -7.358 -0.199 1.00 0.84 H new ATOM 62 N GLY A 5 5.945 -3.940 -2.030 1.00 0.68 N ATOM 63 CA GLY A 5 6.855 -3.331 -3.048 1.00 0.74 C ATOM 64 C GLY A 5 6.031 -2.716 -4.183 1.00 0.64 C ATOM 65 O GLY A 5 6.477 -1.800 -4.847 1.00 0.66 O ATOM 0 H GLY A 5 5.439 -3.271 -1.449 1.00 0.68 H new ATOM 0 HA2 GLY A 5 7.476 -2.566 -2.582 1.00 0.74 H new ATOM 0 HA3 GLY A 5 7.529 -4.090 -3.446 1.00 0.74 H new ATOM 69 N GLU A 6 4.839 -3.212 -4.417 1.00 0.60 N ATOM 70 CA GLU A 6 3.994 -2.654 -5.510 1.00 0.56 C ATOM 71 C GLU A 6 3.603 -1.197 -5.205 1.00 0.41 C ATOM 72 O GLU A 6 3.809 -0.698 -4.112 1.00 0.40 O ATOM 73 CB GLU A 6 2.749 -3.547 -5.559 1.00 0.62 C ATOM 74 CG GLU A 6 2.684 -4.287 -6.906 1.00 0.81 C ATOM 75 CD GLU A 6 2.625 -3.289 -8.068 1.00 0.98 C ATOM 76 OE1 GLU A 6 1.983 -2.259 -7.921 1.00 0.80 O ATOM 77 OE2 GLU A 6 3.220 -3.571 -9.088 1.00 1.57 O ATOM 0 H GLU A 6 4.418 -3.980 -3.895 1.00 0.60 H new ATOM 0 HA GLU A 6 4.523 -2.643 -6.463 1.00 0.56 H new ATOM 0 HB2 GLU A 6 2.775 -4.266 -4.741 1.00 0.62 H new ATOM 0 HB3 GLU A 6 1.852 -2.942 -5.423 1.00 0.62 H new ATOM 0 HG2 GLU A 6 3.557 -4.930 -7.016 1.00 0.81 H new ATOM 0 HG3 GLU A 6 1.807 -4.933 -6.930 1.00 0.81 H new ATOM 84 N SER A 7 3.038 -0.517 -6.169 1.00 0.40 N ATOM 85 CA SER A 7 2.627 0.912 -5.961 1.00 0.31 C ATOM 86 C SER A 7 1.619 1.049 -4.812 1.00 0.30 C ATOM 87 O SER A 7 0.926 0.110 -4.448 1.00 0.39 O ATOM 88 CB SER A 7 1.982 1.342 -7.283 1.00 0.46 C ATOM 89 OG SER A 7 0.566 1.135 -7.224 1.00 0.64 O ATOM 0 H SER A 7 2.841 -0.889 -7.098 1.00 0.40 H new ATOM 0 HA SER A 7 3.483 1.531 -5.692 1.00 0.31 H new ATOM 0 HB2 SER A 7 2.197 2.393 -7.478 1.00 0.46 H new ATOM 0 HB3 SER A 7 2.408 0.771 -8.108 1.00 0.46 H new ATOM 0 HG SER A 7 0.209 1.054 -8.133 1.00 0.64 H new ATOM 95 N CYS A 8 1.528 2.228 -4.251 1.00 0.30 N ATOM 96 CA CYS A 8 0.569 2.470 -3.129 1.00 0.41 C ATOM 97 C CYS A 8 0.640 3.934 -2.689 1.00 0.48 C ATOM 98 O CYS A 8 1.708 4.508 -2.589 1.00 0.53 O ATOM 99 CB CYS A 8 1.024 1.546 -1.996 1.00 0.42 C ATOM 100 SG CYS A 8 0.566 2.264 -0.399 1.00 0.58 S ATOM 0 H CYS A 8 2.081 3.040 -4.524 1.00 0.30 H new ATOM 0 HA CYS A 8 -0.462 2.270 -3.419 1.00 0.41 H new ATOM 0 HB2 CYS A 8 0.565 0.564 -2.109 1.00 0.42 H new ATOM 0 HB3 CYS A 8 2.103 1.401 -2.044 1.00 0.42 H new ATOM 105 N ASP A 9 -0.483 4.534 -2.420 1.00 0.57 N ATOM 106 CA ASP A 9 -0.488 5.957 -1.976 1.00 0.66 C ATOM 107 C ASP A 9 -0.784 6.024 -0.472 1.00 0.73 C ATOM 108 O ASP A 9 -1.004 5.015 0.174 1.00 0.73 O ATOM 109 CB ASP A 9 -1.612 6.627 -2.780 1.00 0.75 C ATOM 110 CG ASP A 9 -1.589 6.146 -4.234 1.00 0.72 C ATOM 111 OD1 ASP A 9 -2.248 5.156 -4.522 1.00 0.81 O ATOM 112 OD2 ASP A 9 -0.923 6.778 -5.032 1.00 0.75 O ATOM 0 H ASP A 9 -1.403 4.100 -2.488 1.00 0.57 H new ATOM 0 HA ASP A 9 0.470 6.450 -2.141 1.00 0.66 H new ATOM 0 HB2 ASP A 9 -2.577 6.396 -2.329 1.00 0.75 H new ATOM 0 HB3 ASP A 9 -1.495 7.710 -2.747 1.00 0.75 H new ATOM 117 N ILE A 10 -0.806 7.204 0.088 1.00 0.85 N ATOM 118 CA ILE A 10 -1.106 7.332 1.551 1.00 0.96 C ATOM 119 C ILE A 10 -2.603 7.090 1.769 1.00 1.03 C ATOM 120 O ILE A 10 -3.007 6.108 2.363 1.00 1.03 O ATOM 121 CB ILE A 10 -0.721 8.770 1.947 1.00 1.08 C ATOM 122 CG1 ILE A 10 0.597 9.183 1.276 1.00 1.03 C ATOM 123 CG2 ILE A 10 -0.548 8.842 3.463 1.00 1.21 C ATOM 124 CD1 ILE A 10 0.306 10.147 0.119 1.00 1.07 C ATOM 0 H ILE A 10 -0.631 8.083 -0.398 1.00 0.85 H new ATOM 0 HA ILE A 10 -0.555 6.610 2.154 1.00 0.96 H new ATOM 0 HB ILE A 10 -1.511 9.446 1.620 1.00 1.08 H new ATOM 0 HG12 ILE A 10 1.253 9.660 2.004 1.00 1.03 H new ATOM 0 HG13 ILE A 10 1.120 8.301 0.905 1.00 1.03 H new ATOM 0 HG21 ILE A 10 -0.275 9.857 3.750 1.00 1.21 H new ATOM 0 HG22 ILE A 10 -1.484 8.566 3.949 1.00 1.21 H new ATOM 0 HG23 ILE A 10 0.239 8.154 3.773 1.00 1.21 H new ATOM 0 HD11 ILE A 10 1.243 10.439 -0.356 1.00 1.07 H new ATOM 0 HD12 ILE A 10 -0.334 9.654 -0.613 1.00 1.07 H new ATOM 0 HD13 ILE A 10 -0.198 11.034 0.503 1.00 1.07 H new ATOM 136 N PHE A 11 -3.421 7.967 1.251 1.00 1.11 N ATOM 137 CA PHE A 11 -4.907 7.803 1.367 1.00 1.21 C ATOM 138 C PHE A 11 -5.348 6.585 0.542 1.00 1.15 C ATOM 139 O PHE A 11 -6.212 5.825 0.935 1.00 1.21 O ATOM 140 CB PHE A 11 -5.515 9.103 0.791 1.00 1.32 C ATOM 141 CG PHE A 11 -4.947 9.396 -0.586 1.00 1.24 C ATOM 142 CD1 PHE A 11 -5.503 8.789 -1.718 1.00 1.21 C ATOM 143 CD2 PHE A 11 -3.847 10.253 -0.724 1.00 1.22 C ATOM 144 CE1 PHE A 11 -4.964 9.039 -2.982 1.00 1.17 C ATOM 145 CE2 PHE A 11 -3.306 10.500 -1.988 1.00 1.16 C ATOM 146 CZ PHE A 11 -3.862 9.891 -3.118 1.00 1.14 C ATOM 0 H PHE A 11 -3.123 8.801 0.746 1.00 1.11 H new ATOM 0 HA PHE A 11 -5.231 7.640 2.395 1.00 1.21 H new ATOM 0 HB2 PHE A 11 -6.599 9.008 0.730 1.00 1.32 H new ATOM 0 HB3 PHE A 11 -5.306 9.937 1.461 1.00 1.32 H new ATOM 0 HD1 PHE A 11 -6.350 8.127 -1.614 1.00 1.21 H new ATOM 0 HD2 PHE A 11 -3.417 10.723 0.148 1.00 1.22 H new ATOM 0 HE1 PHE A 11 -5.398 8.575 -3.855 1.00 1.17 H new ATOM 0 HE2 PHE A 11 -2.458 11.161 -2.093 1.00 1.16 H new ATOM 0 HZ PHE A 11 -3.441 10.078 -4.095 1.00 1.14 H new ATOM 156 N SER A 12 -4.736 6.404 -0.598 1.00 1.04 N ATOM 157 CA SER A 12 -5.069 5.248 -1.483 1.00 1.00 C ATOM 158 C SER A 12 -4.090 4.097 -1.201 1.00 0.85 C ATOM 159 O SER A 12 -3.025 4.005 -1.782 1.00 0.79 O ATOM 160 CB SER A 12 -4.908 5.788 -2.912 1.00 1.01 C ATOM 161 OG SER A 12 -4.618 4.713 -3.802 1.00 0.98 O ATOM 0 H SER A 12 -4.007 7.019 -0.960 1.00 1.04 H new ATOM 0 HA SER A 12 -6.073 4.856 -1.322 1.00 1.00 H new ATOM 0 HB2 SER A 12 -5.821 6.295 -3.224 1.00 1.01 H new ATOM 0 HB3 SER A 12 -4.106 6.526 -2.944 1.00 1.01 H new ATOM 0 HG SER A 12 -3.650 4.560 -3.826 1.00 0.98 H new ATOM 167 N GLN A 13 -4.441 3.224 -0.295 1.00 0.85 N ATOM 168 CA GLN A 13 -3.530 2.083 0.047 1.00 0.71 C ATOM 169 C GLN A 13 -3.792 0.901 -0.898 1.00 0.66 C ATOM 170 O GLN A 13 -4.927 0.515 -1.112 1.00 0.77 O ATOM 171 CB GLN A 13 -3.882 1.701 1.497 1.00 0.73 C ATOM 172 CG GLN A 13 -4.018 2.963 2.371 1.00 0.86 C ATOM 173 CD GLN A 13 -2.944 2.972 3.464 1.00 0.82 C ATOM 174 OE1 GLN A 13 -2.689 1.971 4.100 1.00 0.85 O ATOM 175 NE2 GLN A 13 -2.300 4.071 3.711 1.00 0.88 N ATOM 0 H GLN A 13 -5.318 3.248 0.225 1.00 0.85 H new ATOM 0 HA GLN A 13 -2.478 2.351 -0.055 1.00 0.71 H new ATOM 0 HB2 GLN A 13 -4.815 1.137 1.514 1.00 0.73 H new ATOM 0 HB3 GLN A 13 -3.109 1.050 1.906 1.00 0.73 H new ATOM 0 HG2 GLN A 13 -3.923 3.855 1.751 1.00 0.86 H new ATOM 0 HG3 GLN A 13 -5.009 2.994 2.825 1.00 0.86 H new ATOM 0 HE21 GLN A 13 -2.510 4.916 3.179 1.00 0.88 H new ATOM 0 HE22 GLN A 13 -1.584 4.090 4.437 1.00 0.88 H new ATOM 184 N ASN A 14 -2.761 0.309 -1.461 1.00 0.55 N ATOM 185 CA ASN A 14 -2.990 -0.851 -2.378 1.00 0.57 C ATOM 186 C ASN A 14 -2.828 -2.186 -1.621 1.00 0.49 C ATOM 187 O ASN A 14 -2.954 -3.250 -2.200 1.00 0.56 O ATOM 188 CB ASN A 14 -1.943 -0.697 -3.495 1.00 0.56 C ATOM 189 CG ASN A 14 -2.645 -0.272 -4.786 1.00 0.87 C ATOM 190 OD1 ASN A 14 -3.461 -0.999 -5.316 1.00 1.04 O ATOM 191 ND2 ASN A 14 -2.363 0.880 -5.323 1.00 1.12 N ATOM 0 H ASN A 14 -1.786 0.576 -1.326 1.00 0.55 H new ATOM 0 HA ASN A 14 -4.001 -0.862 -2.785 1.00 0.57 H new ATOM 0 HB2 ASN A 14 -1.197 0.045 -3.211 1.00 0.56 H new ATOM 0 HB3 ASN A 14 -1.414 -1.638 -3.647 1.00 0.56 H new ATOM 0 HD21 ASN A 14 -2.827 1.168 -6.185 1.00 1.12 H new ATOM 0 HD22 ASN A 14 -1.679 1.494 -4.882 1.00 1.12 H new ATOM 198 N CYS A 15 -2.583 -2.137 -0.330 1.00 0.42 N ATOM 199 CA CYS A 15 -2.436 -3.399 0.469 1.00 0.37 C ATOM 200 C CYS A 15 -3.731 -3.673 1.257 1.00 0.43 C ATOM 201 O CYS A 15 -3.984 -3.051 2.272 1.00 0.46 O ATOM 202 CB CYS A 15 -1.268 -3.139 1.428 1.00 0.30 C ATOM 203 SG CYS A 15 0.298 -3.287 0.530 1.00 0.30 S ATOM 0 H CYS A 15 -2.478 -1.275 0.205 1.00 0.42 H new ATOM 0 HA CYS A 15 -2.251 -4.268 -0.162 1.00 0.37 H new ATOM 0 HB2 CYS A 15 -1.356 -2.144 1.864 1.00 0.30 H new ATOM 0 HB3 CYS A 15 -1.295 -3.852 2.252 1.00 0.30 H new ATOM 208 N CYS A 16 -4.544 -4.604 0.800 1.00 0.50 N ATOM 209 CA CYS A 16 -5.830 -4.928 1.515 1.00 0.59 C ATOM 210 C CYS A 16 -5.575 -5.213 2.996 1.00 0.51 C ATOM 211 O CYS A 16 -6.391 -4.909 3.842 1.00 0.61 O ATOM 212 CB CYS A 16 -6.377 -6.181 0.823 1.00 0.68 C ATOM 213 SG CYS A 16 -6.812 -5.788 -0.892 1.00 0.81 S ATOM 0 H CYS A 16 -4.372 -5.156 -0.041 1.00 0.50 H new ATOM 0 HA CYS A 16 -6.531 -4.094 1.471 1.00 0.59 H new ATOM 0 HB2 CYS A 16 -5.632 -6.976 0.847 1.00 0.68 H new ATOM 0 HB3 CYS A 16 -7.254 -6.550 1.356 1.00 0.68 H new ATOM 218 N VAL A 17 -4.450 -5.792 3.312 1.00 0.40 N ATOM 219 CA VAL A 17 -4.132 -6.094 4.741 1.00 0.38 C ATOM 220 C VAL A 17 -2.662 -5.760 5.040 1.00 0.31 C ATOM 221 O VAL A 17 -1.947 -6.520 5.665 1.00 0.37 O ATOM 222 CB VAL A 17 -4.434 -7.596 4.903 1.00 0.47 C ATOM 223 CG1 VAL A 17 -3.402 -8.437 4.144 1.00 0.53 C ATOM 224 CG2 VAL A 17 -4.401 -7.973 6.386 1.00 0.57 C ATOM 0 H VAL A 17 -3.733 -6.071 2.642 1.00 0.40 H new ATOM 0 HA VAL A 17 -4.718 -5.500 5.443 1.00 0.38 H new ATOM 0 HB VAL A 17 -5.424 -7.796 4.493 1.00 0.47 H new ATOM 0 HG11 VAL A 17 -3.631 -9.495 4.270 1.00 0.53 H new ATOM 0 HG12 VAL A 17 -3.433 -8.182 3.085 1.00 0.53 H new ATOM 0 HG13 VAL A 17 -2.406 -8.232 4.537 1.00 0.53 H new ATOM 0 HG21 VAL A 17 -4.615 -9.036 6.496 1.00 0.57 H new ATOM 0 HG22 VAL A 17 -3.414 -7.758 6.794 1.00 0.57 H new ATOM 0 HG23 VAL A 17 -5.151 -7.394 6.925 1.00 0.57 H new ATOM 234 N GLY A 18 -2.210 -4.614 4.603 1.00 0.31 N ATOM 235 CA GLY A 18 -0.787 -4.223 4.865 1.00 0.33 C ATOM 236 C GLY A 18 -0.678 -2.703 5.014 1.00 0.37 C ATOM 237 O GLY A 18 -1.279 -1.958 4.265 1.00 0.47 O ATOM 0 H GLY A 18 -2.759 -3.933 4.078 1.00 0.31 H new ATOM 0 HA2 GLY A 18 -0.428 -4.712 5.771 1.00 0.33 H new ATOM 0 HA3 GLY A 18 -0.152 -4.563 4.047 1.00 0.33 H new ATOM 241 N THR A 19 0.093 -2.240 5.970 1.00 0.46 N ATOM 242 CA THR A 19 0.255 -0.760 6.166 1.00 0.54 C ATOM 243 C THR A 19 0.743 -0.119 4.862 1.00 0.51 C ATOM 244 O THR A 19 1.641 -0.623 4.214 1.00 0.56 O ATOM 245 CB THR A 19 1.312 -0.588 7.274 1.00 0.67 C ATOM 246 OG1 THR A 19 1.734 -1.859 7.753 1.00 1.33 O ATOM 247 CG2 THR A 19 0.711 0.210 8.430 1.00 1.32 C ATOM 0 H THR A 19 0.618 -2.821 6.624 1.00 0.46 H new ATOM 0 HA THR A 19 -0.685 -0.282 6.441 1.00 0.54 H new ATOM 0 HB THR A 19 2.171 -0.058 6.863 1.00 0.67 H new ATOM 0 HG1 THR A 19 2.407 -1.737 8.455 1.00 1.33 H new ATOM 0 HG21 THR A 19 1.458 0.332 9.215 1.00 1.32 H new ATOM 0 HG22 THR A 19 0.398 1.190 8.071 1.00 1.32 H new ATOM 0 HG23 THR A 19 -0.152 -0.323 8.830 1.00 1.32 H new ATOM 255 N CYS A 20 0.143 0.969 4.448 1.00 0.56 N ATOM 256 CA CYS A 20 0.573 1.602 3.160 1.00 0.54 C ATOM 257 C CYS A 20 0.943 3.089 3.316 1.00 0.64 C ATOM 258 O CYS A 20 1.105 3.770 2.328 1.00 0.59 O ATOM 259 CB CYS A 20 -0.637 1.453 2.237 1.00 0.54 C ATOM 260 SG CYS A 20 -0.121 0.703 0.677 1.00 0.46 S ATOM 0 H CYS A 20 -0.616 1.442 4.937 1.00 0.56 H new ATOM 0 HA CYS A 20 1.474 1.123 2.776 1.00 0.54 H new ATOM 0 HB2 CYS A 20 -1.398 0.836 2.715 1.00 0.54 H new ATOM 0 HB3 CYS A 20 -1.088 2.428 2.052 1.00 0.54 H new ATOM 265 N ALA A 21 1.077 3.586 4.535 1.00 0.80 N ATOM 266 CA ALA A 21 1.433 5.040 4.770 1.00 0.93 C ATOM 267 C ALA A 21 2.108 5.683 3.542 1.00 0.86 C ATOM 268 O ALA A 21 1.592 6.620 2.964 1.00 0.91 O ATOM 269 CB ALA A 21 2.394 5.020 5.963 1.00 1.04 C ATOM 0 H ALA A 21 0.954 3.040 5.388 1.00 0.80 H new ATOM 0 HA ALA A 21 0.540 5.637 4.956 1.00 0.93 H new ATOM 0 HB1 ALA A 21 2.702 6.039 6.200 1.00 1.04 H new ATOM 0 HB2 ALA A 21 1.893 4.582 6.826 1.00 1.04 H new ATOM 0 HB3 ALA A 21 3.272 4.425 5.713 1.00 1.04 H new ATOM 275 N PHE A 22 3.248 5.180 3.143 1.00 0.78 N ATOM 276 CA PHE A 22 3.954 5.743 1.946 1.00 0.74 C ATOM 277 C PHE A 22 4.464 4.611 1.026 1.00 0.63 C ATOM 278 O PHE A 22 5.211 4.851 0.097 1.00 0.67 O ATOM 279 CB PHE A 22 5.129 6.542 2.521 1.00 0.84 C ATOM 280 CG PHE A 22 4.888 8.025 2.298 1.00 0.98 C ATOM 281 CD1 PHE A 22 5.188 8.608 1.058 1.00 1.17 C ATOM 282 CD2 PHE A 22 4.358 8.818 3.327 1.00 1.43 C ATOM 283 CE1 PHE A 22 4.962 9.974 0.850 1.00 1.55 C ATOM 284 CE2 PHE A 22 4.133 10.183 3.117 1.00 1.77 C ATOM 285 CZ PHE A 22 4.435 10.761 1.879 1.00 1.76 C ATOM 0 H PHE A 22 3.725 4.400 3.595 1.00 0.78 H new ATOM 0 HA PHE A 22 3.295 6.361 1.337 1.00 0.74 H new ATOM 0 HB2 PHE A 22 5.237 6.336 3.586 1.00 0.84 H new ATOM 0 HB3 PHE A 22 6.059 6.237 2.042 1.00 0.84 H new ATOM 0 HD1 PHE A 22 5.594 8.002 0.262 1.00 1.17 H new ATOM 0 HD2 PHE A 22 4.123 8.374 4.283 1.00 1.43 H new ATOM 0 HE1 PHE A 22 5.195 10.420 -0.106 1.00 1.55 H new ATOM 0 HE2 PHE A 22 3.726 10.791 3.911 1.00 1.77 H new ATOM 0 HZ PHE A 22 4.261 11.815 1.718 1.00 1.76 H new ATOM 295 N ILE A 23 4.056 3.382 1.274 1.00 0.53 N ATOM 296 CA ILE A 23 4.506 2.224 0.418 1.00 0.46 C ATOM 297 C ILE A 23 3.658 0.984 0.739 1.00 0.39 C ATOM 298 O ILE A 23 3.104 0.875 1.811 1.00 0.44 O ATOM 299 CB ILE A 23 5.998 1.939 0.739 1.00 0.56 C ATOM 300 CG1 ILE A 23 6.549 2.888 1.816 1.00 0.71 C ATOM 301 CG2 ILE A 23 6.822 2.109 -0.541 1.00 0.52 C ATOM 302 CD1 ILE A 23 7.845 2.308 2.388 1.00 0.88 C ATOM 0 H ILE A 23 3.427 3.129 2.036 1.00 0.53 H new ATOM 0 HA ILE A 23 4.387 2.464 -0.639 1.00 0.46 H new ATOM 0 HB ILE A 23 6.070 0.921 1.121 1.00 0.56 H new ATOM 0 HG12 ILE A 23 6.736 3.873 1.388 1.00 0.71 H new ATOM 0 HG13 ILE A 23 5.815 3.020 2.611 1.00 0.71 H new ATOM 0 HG21 ILE A 23 7.872 1.911 -0.327 1.00 0.52 H new ATOM 0 HG22 ILE A 23 6.468 1.409 -1.297 1.00 0.52 H new ATOM 0 HG23 ILE A 23 6.713 3.128 -0.911 1.00 0.52 H new ATOM 0 HD11 ILE A 23 8.238 2.979 3.152 1.00 0.88 H new ATOM 0 HD12 ILE A 23 7.643 1.333 2.831 1.00 0.88 H new ATOM 0 HD13 ILE A 23 8.578 2.199 1.589 1.00 0.88 H new ATOM 314 N CYS A 24 3.553 0.046 -0.176 1.00 0.36 N ATOM 315 CA CYS A 24 2.729 -1.181 0.101 1.00 0.32 C ATOM 316 C CYS A 24 3.613 -2.371 0.499 1.00 0.45 C ATOM 317 O CYS A 24 4.551 -2.721 -0.196 1.00 0.52 O ATOM 318 CB CYS A 24 1.984 -1.481 -1.206 1.00 0.20 C ATOM 319 SG CYS A 24 0.244 -1.802 -0.841 1.00 0.31 S ATOM 0 H CYS A 24 3.997 0.074 -1.094 1.00 0.36 H new ATOM 0 HA CYS A 24 2.045 -1.015 0.933 1.00 0.32 H new ATOM 0 HB2 CYS A 24 2.074 -0.638 -1.891 1.00 0.20 H new ATOM 0 HB3 CYS A 24 2.429 -2.344 -1.702 1.00 0.20 H new ATOM 324 N ILE A 25 3.309 -2.998 1.612 1.00 0.58 N ATOM 325 CA ILE A 25 4.114 -4.177 2.072 1.00 0.75 C ATOM 326 C ILE A 25 3.190 -5.401 2.286 1.00 0.74 C ATOM 327 O ILE A 25 3.130 -5.973 3.360 1.00 0.96 O ATOM 328 CB ILE A 25 4.755 -3.721 3.396 1.00 0.92 C ATOM 329 CG1 ILE A 25 5.560 -2.433 3.170 1.00 0.91 C ATOM 330 CG2 ILE A 25 5.700 -4.811 3.917 1.00 1.16 C ATOM 331 CD1 ILE A 25 4.916 -1.278 3.942 1.00 1.02 C ATOM 0 H ILE A 25 2.534 -2.743 2.224 1.00 0.58 H new ATOM 0 HA ILE A 25 4.867 -4.483 1.346 1.00 0.75 H new ATOM 0 HB ILE A 25 3.965 -3.538 4.124 1.00 0.92 H new ATOM 0 HG12 ILE A 25 6.589 -2.574 3.500 1.00 0.91 H new ATOM 0 HG13 ILE A 25 5.595 -2.197 2.106 1.00 0.91 H new ATOM 0 HG21 ILE A 25 6.151 -4.484 4.854 1.00 1.16 H new ATOM 0 HG22 ILE A 25 5.138 -5.729 4.086 1.00 1.16 H new ATOM 0 HG23 ILE A 25 6.483 -4.995 3.182 1.00 1.16 H new ATOM 0 HD11 ILE A 25 5.490 -0.366 3.779 1.00 1.02 H new ATOM 0 HD12 ILE A 25 3.894 -1.131 3.591 1.00 1.02 H new ATOM 0 HD13 ILE A 25 4.904 -1.514 5.006 1.00 1.02 H new ATOM 343 N GLU A 26 2.467 -5.801 1.266 1.00 0.61 N ATOM 344 CA GLU A 26 1.545 -6.979 1.402 1.00 0.63 C ATOM 345 C GLU A 26 2.290 -8.289 1.107 1.00 1.02 C ATOM 346 O GLU A 26 2.682 -8.562 -0.027 1.00 1.51 O ATOM 347 CB GLU A 26 0.443 -6.740 0.364 1.00 0.68 C ATOM 348 CG GLU A 26 -0.783 -7.606 0.690 1.00 0.59 C ATOM 349 CD GLU A 26 -2.061 -6.772 0.578 1.00 0.56 C ATOM 350 OE1 GLU A 26 -2.455 -6.459 -0.537 1.00 0.64 O ATOM 351 OE2 GLU A 26 -2.629 -6.461 1.609 1.00 0.75 O ATOM 0 H GLU A 26 2.474 -5.364 0.344 1.00 0.61 H new ATOM 0 HA GLU A 26 1.145 -7.071 2.412 1.00 0.63 H new ATOM 0 HB2 GLU A 26 0.163 -5.687 0.355 1.00 0.68 H new ATOM 0 HB3 GLU A 26 0.813 -6.980 -0.633 1.00 0.68 H new ATOM 0 HG2 GLU A 26 -0.831 -8.453 0.006 1.00 0.59 H new ATOM 0 HG3 GLU A 26 -0.693 -8.014 1.697 1.00 0.59 H new HETATM 358 N NH2 A 27 2.524 -9.180 2.135 1.00 0.00 N TER 361 NH2 A 27