USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -110:sc= -0.521 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0641 USER MOD Single : A 13 ASN : amide:sc= -0.112 K(o=-0.11,f=-2!) USER MOD Single : A 20 TYR OH : rot 47:sc= 1.27 USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= -0.322 (180deg=-1.01) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.737 -7.316 9.149 1.00 1.00 N ATOM 16 CA ASP A 2 0.591 -7.216 8.258 1.00 1.00 C ATOM 17 C ASP A 2 0.812 -6.129 7.208 1.00 1.00 C ATOM 18 O ASP A 2 0.716 -6.389 6.010 1.00 1.00 O ATOM 19 CB ASP A 2 -0.675 -6.921 9.066 1.00 1.00 C ATOM 20 CG ASP A 2 -1.893 -6.703 8.189 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.850 -7.097 7.004 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.890 -6.138 8.686 1.00 1.00 O ATOM 0 HA ASP A 2 0.471 -8.169 7.742 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.867 -7.750 9.748 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.511 -6.035 9.679 1.00 1.00 H new ATOM 27 N CYS A 3 1.113 -4.916 7.678 1.00 1.00 N ATOM 28 CA CYS A 3 1.357 -3.759 6.808 1.00 1.00 C ATOM 29 C CYS A 3 0.331 -3.638 5.684 1.00 1.00 C ATOM 30 O CYS A 3 -0.439 -4.560 5.419 1.00 1.00 O ATOM 31 CB CYS A 3 2.766 -3.782 6.229 1.00 1.00 C ATOM 32 SG CYS A 3 3.360 -5.415 5.680 1.00 1.00 S ATOM 0 H CYS A 3 1.195 -4.706 8.673 1.00 1.00 H new ATOM 0 HA CYS A 3 1.252 -2.880 7.444 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.803 -3.097 5.382 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.456 -3.397 6.981 1.00 1.00 H new ATOM 37 N GLY A 4 0.310 -2.469 5.046 1.00 1.00 N ATOM 38 CA GLY A 4 -0.622 -2.211 3.984 1.00 1.00 C ATOM 39 C GLY A 4 -0.786 -3.369 3.017 1.00 1.00 C ATOM 40 O GLY A 4 -0.011 -4.326 3.037 1.00 1.00 O ATOM 0 H GLY A 4 0.936 -1.692 5.257 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.593 -1.971 4.416 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.293 -1.332 3.430 1.00 1.00 H new ATOM 44 N LYS A 5 -1.792 -3.268 2.160 1.00 1.00 N ATOM 45 CA LYS A 5 -2.066 -4.296 1.164 1.00 1.00 C ATOM 46 C LYS A 5 -2.508 -3.672 -0.153 1.00 1.00 C ATOM 47 O LYS A 5 -2.752 -2.473 -0.228 1.00 1.00 O ATOM 48 CB LYS A 5 -3.140 -5.264 1.658 1.00 1.00 C ATOM 49 CG LYS A 5 -3.004 -5.637 3.112 1.00 1.00 C ATOM 50 CD LYS A 5 -4.301 -6.201 3.670 1.00 1.00 C ATOM 51 CE LYS A 5 -4.699 -7.486 2.963 1.00 1.00 C ATOM 52 NZ LYS A 5 -6.020 -7.991 3.430 1.00 1.00 N ATOM 0 H LYS A 5 -2.437 -2.478 2.134 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.141 -4.849 1.001 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.121 -4.816 1.498 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.102 -6.171 1.055 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.208 -6.373 3.226 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.711 -4.759 3.687 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.187 -6.392 4.737 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.096 -5.463 3.562 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -4.736 -7.312 1.888 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -3.938 -8.247 3.136 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -6.255 -8.868 2.924 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -5.977 -8.182 4.452 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -6.751 -7.276 3.241 1.00 1.00 H new ATOM 66 N LEU A 6 -2.611 -4.494 -1.188 1.00 1.00 N ATOM 67 CA LEU A 6 -3.020 -4.021 -2.512 1.00 1.00 C ATOM 68 C LEU A 6 -4.217 -3.070 -2.432 1.00 1.00 C ATOM 69 O LEU A 6 -5.363 -3.509 -2.343 1.00 1.00 O ATOM 70 CB LEU A 6 -3.360 -5.212 -3.414 1.00 1.00 C ATOM 71 CG LEU A 6 -2.593 -5.261 -4.737 1.00 1.00 C ATOM 72 CD1 LEU A 6 -3.074 -6.427 -5.588 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.747 -3.949 -5.491 1.00 1.00 C ATOM 0 H LEU A 6 -2.418 -5.494 -1.141 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.183 -3.467 -2.937 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.165 -6.132 -2.864 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.428 -5.191 -3.631 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.536 -5.409 -4.518 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.518 -6.447 -6.525 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.912 -7.361 -5.050 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -4.137 -6.309 -5.799 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.195 -4.002 -6.429 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.802 -3.771 -5.700 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.355 -3.133 -4.885 1.00 1.00 H new ATOM 85 N PHE A 7 -3.942 -1.762 -2.473 1.00 1.00 N ATOM 86 CA PHE A 7 -5.009 -0.747 -2.413 1.00 1.00 C ATOM 87 C PHE A 7 -5.583 -0.606 -1.003 1.00 1.00 C ATOM 88 O PHE A 7 -6.495 0.190 -0.778 1.00 1.00 O ATOM 89 CB PHE A 7 -6.136 -1.096 -3.389 1.00 1.00 C ATOM 90 CG PHE A 7 -5.651 -1.592 -4.722 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.638 -0.929 -5.396 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.209 -2.720 -5.300 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.190 -1.383 -6.622 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.767 -3.179 -6.526 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.756 -2.509 -7.188 1.00 1.00 C ATOM 0 H PHE A 7 -2.999 -1.380 -2.547 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.561 0.206 -2.695 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.772 -1.858 -2.938 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.756 -0.213 -3.544 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.193 -0.047 -4.958 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.999 -3.247 -4.786 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.399 -0.858 -7.137 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -6.211 -4.060 -6.966 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.409 -2.865 -8.147 1.00 1.00 H new ATOM 105 N SER A 8 -5.056 -1.377 -0.060 1.00 1.00 N ATOM 106 CA SER A 8 -5.530 -1.326 1.317 1.00 1.00 C ATOM 107 C SER A 8 -5.121 -0.028 1.995 1.00 1.00 C ATOM 108 O SER A 8 -4.291 -0.024 2.904 1.00 1.00 O ATOM 109 CB SER A 8 -4.996 -2.523 2.098 1.00 1.00 C ATOM 110 OG SER A 8 -5.946 -3.574 2.137 1.00 1.00 O ATOM 0 H SER A 8 -4.302 -2.044 -0.223 1.00 1.00 H new ATOM 0 HA SER A 8 -6.619 -1.365 1.302 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.074 -2.879 1.638 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.747 -2.216 3.114 1.00 1.00 H new ATOM 0 HG SER A 8 -6.297 -3.664 3.048 1.00 1.00 H new ATOM 116 N GLY A 9 -5.727 1.066 1.548 1.00 1.00 N ATOM 117 CA GLY A 9 -5.444 2.382 2.110 1.00 1.00 C ATOM 118 C GLY A 9 -4.022 2.531 2.620 1.00 1.00 C ATOM 119 O GLY A 9 -3.087 1.960 2.059 1.00 1.00 O ATOM 0 H GLY A 9 -6.418 1.068 0.798 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.630 3.140 1.350 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.137 2.575 2.929 1.00 1.00 H new ATOM 123 N CYS A 10 -3.870 3.296 3.690 1.00 1.00 N ATOM 124 CA CYS A 10 -2.567 3.524 4.296 1.00 1.00 C ATOM 125 C CYS A 10 -2.707 3.821 5.787 1.00 1.00 C ATOM 126 O CYS A 10 -2.794 4.979 6.194 1.00 1.00 O ATOM 127 CB CYS A 10 -1.843 4.674 3.592 1.00 1.00 C ATOM 128 SG CYS A 10 -0.618 4.134 2.356 1.00 1.00 S ATOM 0 H CYS A 10 -4.640 3.773 4.160 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.975 2.616 4.181 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.582 5.309 3.103 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.342 5.287 4.341 1.00 1.00 H new ATOM 133 N ASP A 11 -2.732 2.764 6.595 1.00 1.00 N ATOM 134 CA ASP A 11 -2.866 2.906 8.042 1.00 1.00 C ATOM 135 C ASP A 11 -1.603 3.502 8.658 1.00 1.00 C ATOM 136 O ASP A 11 -0.663 3.857 7.948 1.00 1.00 O ATOM 137 CB ASP A 11 -3.166 1.549 8.681 1.00 1.00 C ATOM 138 CG ASP A 11 -4.654 1.273 8.781 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.426 1.904 8.029 1.00 1.00 O ATOM 140 OD2 ASP A 11 -5.046 0.427 9.611 1.00 1.00 O ATOM 0 H ASP A 11 -2.661 1.799 6.272 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.695 3.587 8.237 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.692 0.762 8.095 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.725 1.514 9.677 1.00 1.00 H new ATOM 145 N THR A 12 -1.593 3.610 9.984 1.00 1.00 N ATOM 146 CA THR A 12 -0.451 4.165 10.700 1.00 1.00 C ATOM 147 C THR A 12 0.748 3.222 10.646 1.00 1.00 C ATOM 148 O THR A 12 1.599 3.334 9.764 1.00 1.00 O ATOM 149 CB THR A 12 -0.830 4.465 12.153 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.815 3.556 12.612 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.369 5.865 12.353 1.00 1.00 C ATOM 0 H THR A 12 -2.365 3.320 10.584 1.00 1.00 H new ATOM 0 HA THR A 12 -0.166 5.096 10.210 1.00 1.00 H new ATOM 0 HB THR A 12 0.095 4.364 12.720 1.00 1.00 H new ATOM 0 HG1 THR A 12 -2.043 3.763 13.542 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.618 6.012 13.404 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.614 6.592 12.054 1.00 1.00 H new ATOM 0 HG23 THR A 12 -2.264 6.001 11.746 1.00 1.00 H new ATOM 159 N ASN A 13 0.808 2.296 11.593 1.00 1.00 N ATOM 160 CA ASN A 13 1.902 1.331 11.658 1.00 1.00 C ATOM 161 C ASN A 13 2.017 0.550 10.353 1.00 1.00 C ATOM 162 O ASN A 13 3.082 0.501 9.737 1.00 1.00 O ATOM 163 CB ASN A 13 1.690 0.366 12.827 1.00 1.00 C ATOM 164 CG ASN A 13 2.991 -0.234 13.324 1.00 1.00 C ATOM 165 OD1 ASN A 13 4.073 0.284 13.048 1.00 1.00 O ATOM 166 ND2 ASN A 13 2.891 -1.333 14.063 1.00 1.00 N ATOM 0 H ASN A 13 0.111 2.191 12.330 1.00 1.00 H new ATOM 0 HA ASN A 13 2.830 1.881 11.814 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.200 0.893 13.646 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.019 -0.435 12.517 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.732 -1.782 14.426 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.973 -1.728 14.267 1.00 1.00 H new ATOM 173 N ALA A 14 0.909 -0.051 9.934 1.00 1.00 N ATOM 174 CA ALA A 14 0.862 -0.824 8.698 1.00 1.00 C ATOM 175 C ALA A 14 0.944 0.077 7.465 1.00 1.00 C ATOM 176 O ALA A 14 0.413 -0.271 6.407 1.00 1.00 O ATOM 177 CB ALA A 14 -0.409 -1.660 8.656 1.00 1.00 C ATOM 0 H ALA A 14 0.023 -0.017 10.438 1.00 1.00 H new ATOM 0 HA ALA A 14 1.730 -1.484 8.682 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.436 -2.234 7.730 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.424 -2.342 9.506 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.278 -1.004 8.702 1.00 1.00 H new ATOM 183 N ASP A 15 1.599 1.232 7.624 1.00 1.00 N ATOM 184 CA ASP A 15 1.765 2.231 6.566 1.00 1.00 C ATOM 185 C ASP A 15 2.394 1.647 5.306 1.00 1.00 C ATOM 186 O ASP A 15 3.397 2.149 4.799 1.00 1.00 O ATOM 187 CB ASP A 15 2.613 3.399 7.082 1.00 1.00 C ATOM 188 CG ASP A 15 1.819 4.685 7.201 1.00 1.00 C ATOM 189 OD1 ASP A 15 1.033 4.985 6.278 1.00 1.00 O ATOM 190 OD2 ASP A 15 1.982 5.392 8.218 1.00 1.00 O ATOM 0 H ASP A 15 2.035 1.502 8.506 1.00 1.00 H new ATOM 0 HA ASP A 15 0.770 2.585 6.295 1.00 1.00 H new ATOM 0 HB2 ASP A 15 3.027 3.140 8.056 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.456 3.557 6.409 1.00 1.00 H new ATOM 195 N CYS A 16 1.777 0.602 4.800 1.00 1.00 N ATOM 196 CA CYS A 16 2.233 -0.056 3.586 1.00 1.00 C ATOM 197 C CYS A 16 3.653 -0.578 3.715 1.00 1.00 C ATOM 198 O CYS A 16 4.602 0.179 3.919 1.00 1.00 O ATOM 199 CB CYS A 16 2.143 0.901 2.408 1.00 1.00 C ATOM 200 SG CYS A 16 1.285 0.220 0.956 1.00 1.00 S ATOM 0 H CYS A 16 0.945 0.181 5.215 1.00 1.00 H new ATOM 0 HA CYS A 16 1.580 -0.913 3.418 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.628 1.806 2.729 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.151 1.195 2.115 1.00 1.00 H new ATOM 205 N CYS A 17 3.776 -1.883 3.575 1.00 1.00 N ATOM 206 CA CYS A 17 5.071 -2.552 3.652 1.00 1.00 C ATOM 207 C CYS A 17 6.030 -2.006 2.597 1.00 1.00 C ATOM 208 O CYS A 17 5.640 -1.224 1.730 1.00 1.00 O ATOM 209 CB CYS A 17 4.910 -4.061 3.465 1.00 1.00 C ATOM 210 SG CYS A 17 5.222 -5.035 4.971 1.00 1.00 S ATOM 0 H CYS A 17 2.990 -2.511 3.406 1.00 1.00 H new ATOM 0 HA CYS A 17 5.487 -2.357 4.640 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.898 -4.267 3.115 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.592 -4.394 2.682 1.00 1.00 H new ATOM 215 N GLU A 18 7.286 -2.423 2.688 1.00 1.00 N ATOM 216 CA GLU A 18 8.321 -1.983 1.756 1.00 1.00 C ATOM 217 C GLU A 18 8.138 -2.579 0.353 1.00 1.00 C ATOM 218 O GLU A 18 9.055 -3.198 -0.187 1.00 1.00 O ATOM 219 CB GLU A 18 9.711 -2.336 2.309 1.00 1.00 C ATOM 220 CG GLU A 18 10.084 -3.813 2.206 1.00 1.00 C ATOM 221 CD GLU A 18 8.895 -4.745 2.357 1.00 1.00 C ATOM 222 OE1 GLU A 18 8.264 -4.732 3.435 1.00 1.00 O ATOM 223 OE2 GLU A 18 8.598 -5.488 1.398 1.00 1.00 O ATOM 0 H GLU A 18 7.616 -3.071 3.403 1.00 1.00 H new ATOM 0 HA GLU A 18 8.231 -0.901 1.657 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.459 -1.749 1.776 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.757 -2.036 3.356 1.00 1.00 H new ATOM 0 HG2 GLU A 18 10.559 -3.994 1.242 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.821 -4.049 2.973 1.00 1.00 H new ATOM 230 N GLY A 19 6.964 -2.381 -0.244 1.00 1.00 N ATOM 231 CA GLY A 19 6.721 -2.901 -1.576 1.00 1.00 C ATOM 232 C GLY A 19 5.822 -1.988 -2.381 1.00 1.00 C ATOM 233 O GLY A 19 6.256 -1.366 -3.350 1.00 1.00 O ATOM 0 H GLY A 19 6.182 -1.873 0.170 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.671 -3.026 -2.096 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.265 -3.888 -1.503 1.00 1.00 H new ATOM 237 N TYR A 20 4.566 -1.907 -1.967 1.00 1.00 N ATOM 238 CA TYR A 20 3.589 -1.065 -2.635 1.00 1.00 C ATOM 239 C TYR A 20 3.690 0.379 -2.147 1.00 1.00 C ATOM 240 O TYR A 20 4.174 0.642 -1.046 1.00 1.00 O ATOM 241 CB TYR A 20 2.164 -1.599 -2.428 1.00 1.00 C ATOM 242 CG TYR A 20 2.003 -2.671 -1.364 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.483 -2.495 -0.073 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.358 -3.865 -1.664 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.327 -3.479 0.886 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.196 -4.851 -0.710 1.00 1.00 C ATOM 247 CZ TYR A 20 1.683 -4.653 0.563 1.00 1.00 C ATOM 248 OH TYR A 20 1.525 -5.632 1.516 1.00 1.00 O ATOM 0 H TYR A 20 4.199 -2.419 -1.165 1.00 1.00 H new ATOM 0 HA TYR A 20 3.810 -1.086 -3.702 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.517 -0.760 -2.172 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.806 -2.000 -3.376 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.986 -1.575 0.186 1.00 1.00 H new ATOM 0 HD2 TYR A 20 0.976 -4.025 -2.662 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.709 -3.328 1.885 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.690 -5.772 -0.961 1.00 1.00 H new ATOM 0 HH TYR A 20 1.204 -5.229 2.349 1.00 1.00 H new ATOM 258 N VAL A 21 3.235 1.311 -2.980 1.00 1.00 N ATOM 259 CA VAL A 21 3.276 2.731 -2.645 1.00 1.00 C ATOM 260 C VAL A 21 2.245 3.077 -1.577 1.00 1.00 C ATOM 261 O VAL A 21 1.513 2.208 -1.109 1.00 1.00 O ATOM 262 CB VAL A 21 3.025 3.607 -3.885 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.134 3.416 -4.908 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.666 3.293 -4.495 1.00 1.00 C ATOM 0 H VAL A 21 2.832 1.107 -3.895 1.00 1.00 H new ATOM 0 HA VAL A 21 4.275 2.934 -2.260 1.00 1.00 H new ATOM 0 HB VAL A 21 3.025 4.652 -3.575 1.00 1.00 H new ATOM 0 HG11 VAL A 21 3.939 4.044 -5.778 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.090 3.696 -4.465 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.169 2.371 -5.215 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.506 3.922 -5.371 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.633 2.244 -4.791 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.884 3.487 -3.761 1.00 1.00 H new ATOM 274 N CYS A 22 2.190 4.351 -1.192 1.00 1.00 N ATOM 275 CA CYS A 22 1.243 4.790 -0.174 1.00 1.00 C ATOM 276 C CYS A 22 0.418 5.981 -0.646 1.00 1.00 C ATOM 277 O CYS A 22 -0.034 6.797 0.157 1.00 1.00 O ATOM 278 CB CYS A 22 1.979 5.133 1.125 1.00 1.00 C ATOM 279 SG CYS A 22 0.887 5.483 2.543 1.00 1.00 S ATOM 0 H CYS A 22 2.785 5.090 -1.567 1.00 1.00 H new ATOM 0 HA CYS A 22 0.555 3.966 0.013 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.637 4.304 1.385 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.615 6.001 0.949 1.00 1.00 H new ATOM 284 N ARG A 23 0.207 6.064 -1.950 1.00 1.00 N ATOM 285 CA ARG A 23 -0.587 7.143 -2.522 1.00 1.00 C ATOM 286 C ARG A 23 -2.060 6.956 -2.149 1.00 1.00 C ATOM 287 O ARG A 23 -2.368 6.570 -1.022 1.00 1.00 O ATOM 288 CB ARG A 23 -0.400 7.188 -4.035 1.00 1.00 C ATOM 289 CG ARG A 23 1.058 7.243 -4.453 1.00 1.00 C ATOM 290 CD ARG A 23 1.401 6.114 -5.399 1.00 1.00 C ATOM 291 NE ARG A 23 1.544 6.582 -6.773 1.00 1.00 N ATOM 292 CZ ARG A 23 0.563 6.571 -7.674 1.00 1.00 C ATOM 293 NH1 ARG A 23 -0.647 6.131 -7.350 1.00 1.00 N ATOM 294 NH2 ARG A 23 0.791 7.011 -8.904 1.00 1.00 N ATOM 0 H ARG A 23 0.573 5.400 -2.632 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.250 8.096 -2.115 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.866 6.308 -4.479 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.919 8.060 -4.434 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.265 8.199 -4.934 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.694 7.186 -3.570 1.00 1.00 H new ATOM 0 HD2 ARG A 23 2.329 5.640 -5.078 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.622 5.353 -5.354 1.00 1.00 H new ATOM 0 HE ARG A 23 2.454 6.941 -7.063 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -0.832 5.797 -6.404 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -1.392 6.127 -8.047 1.00 1.00 H new ATOM 0 HH21 ARG A 23 1.716 7.357 -9.159 1.00 1.00 H new ATOM 0 HH22 ARG A 23 0.041 7.003 -9.596 1.00 1.00 H new ATOM 308 N LEU A 24 -2.973 7.210 -3.089 1.00 1.00 N ATOM 309 CA LEU A 24 -4.398 7.038 -2.823 1.00 1.00 C ATOM 310 C LEU A 24 -4.675 5.629 -2.300 1.00 1.00 C ATOM 311 O LEU A 24 -5.648 5.399 -1.583 1.00 1.00 O ATOM 312 CB LEU A 24 -5.213 7.296 -4.092 1.00 1.00 C ATOM 313 CG LEU A 24 -5.050 8.694 -4.692 1.00 1.00 C ATOM 314 CD1 LEU A 24 -3.967 8.693 -5.760 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.370 9.183 -5.270 1.00 1.00 C ATOM 0 H LEU A 24 -2.752 7.532 -4.031 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.696 7.760 -2.063 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.930 6.559 -4.844 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.267 7.134 -3.868 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.748 9.377 -3.898 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.865 9.695 -6.176 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.020 8.386 -5.317 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.239 7.997 -6.554 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.236 10.179 -5.692 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.701 8.499 -6.051 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -7.121 9.222 -4.481 1.00 1.00 H new ATOM 327 N TRP A 25 -3.800 4.694 -2.663 1.00 1.00 N ATOM 328 CA TRP A 25 -3.926 3.305 -2.235 1.00 1.00 C ATOM 329 C TRP A 25 -2.565 2.682 -2.017 1.00 1.00 C ATOM 330 O TRP A 25 -1.531 3.263 -2.347 1.00 1.00 O ATOM 331 CB TRP A 25 -4.651 2.452 -3.283 1.00 1.00 C ATOM 332 CG TRP A 25 -4.632 3.022 -4.669 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.565 3.034 -5.518 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.712 3.646 -5.371 1.00 1.00 C ATOM 335 NE1 TRP A 25 -3.912 3.617 -6.710 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.226 4.008 -6.644 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.042 3.935 -5.051 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.024 4.641 -7.593 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.832 4.564 -5.994 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.322 4.911 -7.252 1.00 1.00 C ATOM 0 H TRP A 25 -2.991 4.876 -3.257 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.498 3.323 -1.307 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.196 1.462 -3.305 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.687 2.320 -2.972 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.587 2.641 -5.285 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.295 3.740 -7.513 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.445 3.671 -4.084 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.633 4.909 -8.563 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.861 4.792 -5.757 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.966 5.401 -7.967 1.00 1.00 H new ATOM 351 N CYS A 26 -2.589 1.463 -1.511 1.00 1.00 N ATOM 352 CA CYS A 26 -1.381 0.705 -1.301 1.00 1.00 C ATOM 353 C CYS A 26 -1.117 -0.113 -2.558 1.00 1.00 C ATOM 354 O CYS A 26 -1.115 -1.345 -2.536 1.00 1.00 O ATOM 355 CB CYS A 26 -1.521 -0.195 -0.082 1.00 1.00 C ATOM 356 SG CYS A 26 -0.680 0.431 1.406 1.00 1.00 S ATOM 0 H CYS A 26 -3.443 0.978 -1.237 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.541 1.374 -1.112 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.580 -0.325 0.140 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.123 -1.180 -0.324 1.00 1.00 H new ATOM 361 N LYS A 27 -0.955 0.608 -3.660 1.00 1.00 N ATOM 362 CA LYS A 27 -0.726 0.018 -4.974 1.00 1.00 C ATOM 363 C LYS A 27 0.675 -0.578 -5.086 1.00 1.00 C ATOM 364 O LYS A 27 1.633 -0.046 -4.531 1.00 1.00 O ATOM 365 CB LYS A 27 -0.964 1.083 -6.058 1.00 1.00 C ATOM 366 CG LYS A 27 -0.157 0.899 -7.337 1.00 1.00 C ATOM 367 CD LYS A 27 0.976 1.909 -7.427 1.00 1.00 C ATOM 368 CE LYS A 27 1.522 2.010 -8.841 1.00 1.00 C ATOM 369 NZ LYS A 27 0.442 2.218 -9.845 1.00 1.00 N ATOM 0 H LYS A 27 -0.979 1.628 -3.668 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.430 -0.802 -5.117 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.024 1.088 -6.314 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.733 2.062 -5.639 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.251 -0.111 -7.370 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.812 1.007 -8.201 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.620 2.887 -7.103 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.777 1.620 -6.746 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.232 2.835 -8.897 1.00 1.00 H new ATOM 0 HE3 LYS A 27 2.071 1.100 -9.083 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.835 2.690 -10.684 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.042 1.298 -10.120 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.306 2.811 -9.432 1.00 1.00 H new ATOM 383 N LEU A 28 0.784 -1.672 -5.832 1.00 1.00 N ATOM 384 CA LEU A 28 2.066 -2.331 -6.045 1.00 1.00 C ATOM 385 C LEU A 28 2.970 -1.486 -6.929 1.00 1.00 C ATOM 386 O LEU A 28 2.518 -0.597 -7.648 1.00 1.00 O ATOM 387 CB LEU A 28 1.854 -3.712 -6.673 1.00 1.00 C ATOM 388 CG LEU A 28 2.149 -4.895 -5.750 1.00 1.00 C ATOM 389 CD1 LEU A 28 0.916 -5.258 -4.938 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.631 -6.091 -6.557 1.00 1.00 C ATOM 0 H LEU A 28 -0.003 -2.122 -6.300 1.00 1.00 H new ATOM 0 HA LEU A 28 2.552 -2.453 -5.077 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.821 -3.785 -7.013 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.487 -3.794 -7.557 1.00 1.00 H new ATOM 0 HG LEU A 28 2.940 -4.605 -5.059 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.145 -6.102 -4.287 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.615 -4.403 -4.332 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.103 -5.529 -5.612 1.00 1.00 H new ATOM 0 HD21 LEU A 28 2.837 -6.924 -5.885 1.00 1.00 H new ATOM 0 HD22 LEU A 28 1.861 -6.382 -7.271 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.542 -5.825 -7.094 1.00 1.00 H new ATOM 402 N ASP A 29 4.253 -1.776 -6.857 1.00 1.00 N ATOM 403 CA ASP A 29 5.252 -1.059 -7.639 1.00 1.00 C ATOM 404 C ASP A 29 5.097 -1.366 -9.126 1.00 1.00 C ATOM 405 O ASP A 29 5.916 -2.072 -9.715 1.00 1.00 O ATOM 406 CB ASP A 29 6.660 -1.427 -7.163 1.00 1.00 C ATOM 407 CG ASP A 29 7.376 -0.257 -6.517 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.113 0.895 -6.919 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.200 -0.494 -5.608 1.00 1.00 O ATOM 0 H ASP A 29 4.636 -2.509 -6.260 1.00 1.00 H new ATOM 0 HA ASP A 29 5.100 0.011 -7.494 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.596 -2.249 -6.450 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.245 -1.785 -8.010 1.00 1.00 H new