USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 186 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 1 GLY N :NH3+ -113:sc= 0.0796 (180deg=-0.371) USER MOD Single : A 7 MET CE :methyl 173:sc= -0.0808 (180deg=-0.282) USER MOD Single : A 10 LYS NZ :NH3+ 166:sc= -0.0235 (180deg=-0.311) USER MOD Single : A 11 GLN : amide:sc= -0.019 X(o=-0.019,f=-0.32) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00671 USER MOD Single : A 24 ASN : amide:sc= -2.02 K(o=-2,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.603 0.852 -4.003 1.00 0.00 N ATOM 2 CA GLY A 1 8.529 1.491 -2.659 1.00 0.00 C ATOM 3 C GLY A 1 7.078 1.564 -2.170 1.00 0.00 C ATOM 4 O GLY A 1 6.151 1.338 -2.924 1.00 0.00 O ATOM 0 H1 GLY A 1 9.091 -0.063 -3.926 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.641 0.701 -4.369 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.128 1.471 -4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.129 0.923 -1.948 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.953 2.494 -2.704 1.00 0.00 H new ATOM 10 N CYS A 2 6.937 1.878 -0.907 1.00 0.00 N ATOM 11 CA CYS A 2 5.585 1.990 -0.279 1.00 0.00 C ATOM 12 C CYS A 2 5.615 3.106 0.791 1.00 0.00 C ATOM 13 O CYS A 2 5.649 2.825 1.973 1.00 0.00 O ATOM 14 CB CYS A 2 5.236 0.632 0.350 1.00 0.00 C ATOM 15 SG CYS A 2 3.820 0.574 1.477 1.00 0.00 S ATOM 0 H CYS A 2 7.715 2.065 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 2 4.828 2.248 -1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.052 -0.076 -0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.112 0.277 0.892 1.00 0.00 H new ATOM 20 N PRO A 3 5.606 4.348 0.353 1.00 0.00 N ATOM 21 CA PRO A 3 5.520 5.506 1.279 1.00 0.00 C ATOM 22 C PRO A 3 4.145 5.528 1.960 1.00 0.00 C ATOM 23 O PRO A 3 3.139 5.295 1.318 1.00 0.00 O ATOM 24 CB PRO A 3 5.765 6.752 0.418 1.00 0.00 C ATOM 25 CG PRO A 3 5.750 6.285 -1.066 1.00 0.00 C ATOM 26 CD PRO A 3 5.683 4.742 -1.081 1.00 0.00 C ATOM 0 HA PRO A 3 6.255 5.455 2.082 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.994 7.502 0.595 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.721 7.213 0.668 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.893 6.709 -1.590 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.644 6.633 -1.584 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.813 4.390 -1.635 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.562 4.313 -1.562 1.00 0.00 H new ATOM 34 N ARG A 4 4.161 5.806 3.240 1.00 0.00 N ATOM 35 CA ARG A 4 2.911 5.869 4.061 1.00 0.00 C ATOM 36 C ARG A 4 1.773 6.612 3.340 1.00 0.00 C ATOM 37 O ARG A 4 1.870 7.797 3.085 1.00 0.00 O ATOM 38 CB ARG A 4 3.232 6.576 5.407 1.00 0.00 C ATOM 39 CG ARG A 4 4.072 7.877 5.184 1.00 0.00 C ATOM 40 CD ARG A 4 3.311 9.128 5.685 1.00 0.00 C ATOM 41 NE ARG A 4 4.301 10.042 6.335 1.00 0.00 N ATOM 42 CZ ARG A 4 4.461 10.039 7.634 1.00 0.00 C ATOM 43 NH1 ARG A 4 4.426 8.908 8.286 1.00 0.00 N ATOM 44 NH2 ARG A 4 4.655 11.177 8.240 1.00 0.00 N ATOM 0 H ARG A 4 5.014 5.998 3.765 1.00 0.00 H new ATOM 0 HA ARG A 4 2.567 4.849 4.233 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.303 6.825 5.919 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.781 5.894 6.056 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.024 7.793 5.709 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.301 7.988 4.124 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.816 9.631 4.854 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.533 8.843 6.394 1.00 0.00 H new ATOM 0 HE ARG A 4 4.857 10.674 5.760 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.275 8.034 7.783 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.550 8.899 9.298 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.679 12.043 7.702 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.782 11.201 9.252 1.00 0.00 H new ATOM 58 N LEU A 5 0.729 5.882 3.034 1.00 0.00 N ATOM 59 CA LEU A 5 -0.445 6.467 2.333 1.00 0.00 C ATOM 60 C LEU A 5 -1.599 5.463 2.293 1.00 0.00 C ATOM 61 O LEU A 5 -1.405 4.272 2.447 1.00 0.00 O ATOM 62 CB LEU A 5 -0.048 6.859 0.878 1.00 0.00 C ATOM 63 CG LEU A 5 -0.792 8.153 0.441 1.00 0.00 C ATOM 64 CD1 LEU A 5 -0.104 9.393 1.057 1.00 0.00 C ATOM 65 CD2 LEU A 5 -0.742 8.268 -1.098 1.00 0.00 C ATOM 0 H LEU A 5 0.644 4.888 3.246 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.768 7.355 2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.029 7.014 0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.292 6.044 0.196 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.825 8.105 0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.632 10.294 0.745 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.125 9.318 2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.930 9.442 0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.262 9.173 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.297 8.313 -1.426 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.225 7.399 -1.544 1.00 0.00 H new ATOM 77 N LEU A 6 -2.777 5.998 2.088 1.00 0.00 N ATOM 78 CA LEU A 6 -4.008 5.182 2.014 1.00 0.00 C ATOM 79 C LEU A 6 -4.186 4.621 0.589 1.00 0.00 C ATOM 80 O LEU A 6 -5.252 4.694 0.007 1.00 0.00 O ATOM 81 CB LEU A 6 -5.217 6.068 2.409 1.00 0.00 C ATOM 82 CG LEU A 6 -5.264 6.280 3.949 1.00 0.00 C ATOM 83 CD1 LEU A 6 -4.221 7.343 4.375 1.00 0.00 C ATOM 84 CD2 LEU A 6 -6.679 6.770 4.334 1.00 0.00 C ATOM 0 H LEU A 6 -2.931 6.999 1.966 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.938 4.339 2.701 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.147 7.033 1.906 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.142 5.600 2.073 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.035 5.341 4.454 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.264 7.482 5.455 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.223 7.008 4.092 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.441 8.288 3.878 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.730 6.924 5.412 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.890 7.709 3.823 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.416 6.023 4.039 1.00 0.00 H new ATOM 96 N MET A 7 -3.121 4.063 0.069 1.00 0.00 N ATOM 97 CA MET A 7 -3.164 3.479 -1.307 1.00 0.00 C ATOM 98 C MET A 7 -3.886 2.132 -1.188 1.00 0.00 C ATOM 99 O MET A 7 -3.549 1.333 -0.339 1.00 0.00 O ATOM 100 CB MET A 7 -1.709 3.292 -1.827 1.00 0.00 C ATOM 101 CG MET A 7 -0.894 2.341 -0.915 1.00 0.00 C ATOM 102 SD MET A 7 0.909 2.504 -0.939 1.00 0.00 S ATOM 103 CE MET A 7 1.175 2.953 0.796 1.00 0.00 C ATOM 0 H MET A 7 -2.220 3.987 0.541 1.00 0.00 H new ATOM 0 HA MET A 7 -3.687 4.125 -2.012 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.733 2.892 -2.841 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.213 4.261 -1.878 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.232 2.487 0.111 1.00 0.00 H new ATOM 0 HG3 MET A 7 -1.143 1.316 -1.189 1.00 0.00 H new ATOM 0 HE1 MET A 7 2.244 2.975 1.006 1.00 0.00 H new ATOM 0 HE2 MET A 7 0.747 3.937 0.987 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.694 2.217 1.440 1.00 0.00 H new ATOM 113 N ARG A 8 -4.859 1.930 -2.036 1.00 0.00 N ATOM 114 CA ARG A 8 -5.643 0.657 -2.019 1.00 0.00 C ATOM 115 C ARG A 8 -4.745 -0.570 -2.210 1.00 0.00 C ATOM 116 O ARG A 8 -3.921 -0.611 -3.104 1.00 0.00 O ATOM 117 CB ARG A 8 -6.691 0.699 -3.144 1.00 0.00 C ATOM 118 CG ARG A 8 -7.794 1.750 -2.827 1.00 0.00 C ATOM 119 CD ARG A 8 -7.621 3.010 -3.698 1.00 0.00 C ATOM 120 NE ARG A 8 -7.653 2.602 -5.136 1.00 0.00 N ATOM 121 CZ ARG A 8 -8.132 3.415 -6.037 1.00 0.00 C ATOM 122 NH1 ARG A 8 -9.423 3.586 -6.106 1.00 0.00 N ATOM 123 NH2 ARG A 8 -7.304 4.029 -6.835 1.00 0.00 N ATOM 0 H ARG A 8 -5.148 2.600 -2.749 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.125 0.569 -1.045 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.208 0.945 -4.089 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.143 -0.286 -3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.778 1.314 -3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.749 2.023 -1.773 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.416 3.726 -3.490 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.678 3.504 -3.466 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.300 1.686 -5.413 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.038 3.088 -5.463 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.817 4.217 -6.803 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.300 3.870 -6.749 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.660 4.668 -7.546 1.00 0.00 H new ATOM 137 N CYS A 9 -4.947 -1.529 -1.344 1.00 0.00 N ATOM 138 CA CYS A 9 -4.167 -2.799 -1.378 1.00 0.00 C ATOM 139 C CYS A 9 -4.943 -3.833 -2.207 1.00 0.00 C ATOM 140 O CYS A 9 -5.795 -3.501 -3.008 1.00 0.00 O ATOM 141 CB CYS A 9 -3.975 -3.275 0.075 1.00 0.00 C ATOM 142 SG CYS A 9 -5.306 -4.256 0.813 1.00 0.00 S ATOM 0 H CYS A 9 -5.639 -1.482 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.189 -2.658 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.059 -3.864 0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.819 -2.396 0.700 1.00 0.00 H new ATOM 147 N LYS A 10 -4.600 -5.068 -1.969 1.00 0.00 N ATOM 148 CA LYS A 10 -5.220 -6.233 -2.650 1.00 0.00 C ATOM 149 C LYS A 10 -5.030 -7.479 -1.763 1.00 0.00 C ATOM 150 O LYS A 10 -5.713 -8.473 -1.914 1.00 0.00 O ATOM 151 CB LYS A 10 -4.541 -6.423 -4.032 1.00 0.00 C ATOM 152 CG LYS A 10 -5.603 -6.705 -5.126 1.00 0.00 C ATOM 153 CD LYS A 10 -5.646 -8.216 -5.449 1.00 0.00 C ATOM 154 CE LYS A 10 -6.801 -8.501 -6.431 1.00 0.00 C ATOM 155 NZ LYS A 10 -6.609 -7.736 -7.698 1.00 0.00 N ATOM 0 H LYS A 10 -3.878 -5.325 -1.296 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.287 -6.073 -2.806 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.973 -5.529 -4.290 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.831 -7.249 -3.984 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.583 -6.370 -4.787 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.367 -6.139 -6.027 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.698 -8.532 -5.884 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.784 -8.791 -4.533 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.848 -9.568 -6.647 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.752 -8.226 -5.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.248 -8.109 -8.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.821 -6.731 -7.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.624 -7.834 -8.017 1.00 0.00 H new ATOM 169 N GLN A 11 -4.091 -7.352 -0.861 1.00 0.00 N ATOM 170 CA GLN A 11 -3.716 -8.412 0.122 1.00 0.00 C ATOM 171 C GLN A 11 -2.969 -7.689 1.256 1.00 0.00 C ATOM 172 O GLN A 11 -2.619 -6.534 1.108 1.00 0.00 O ATOM 173 CB GLN A 11 -2.789 -9.446 -0.557 1.00 0.00 C ATOM 174 CG GLN A 11 -3.640 -10.584 -1.179 1.00 0.00 C ATOM 175 CD GLN A 11 -2.828 -11.886 -1.238 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.211 -12.300 -0.276 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.802 -12.564 -2.352 1.00 0.00 N ATOM 0 H GLN A 11 -3.536 -6.502 -0.763 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.588 -8.946 0.499 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.192 -8.961 -1.330 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.092 -9.858 0.173 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.543 -10.737 -0.588 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.960 -10.301 -2.182 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.316 -12.227 -3.166 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.268 -13.431 -2.409 1.00 0.00 H new ATOM 186 N ASP A 12 -2.737 -8.363 2.355 1.00 0.00 N ATOM 187 CA ASP A 12 -2.015 -7.709 3.480 1.00 0.00 C ATOM 188 C ASP A 12 -0.638 -7.222 3.003 1.00 0.00 C ATOM 189 O ASP A 12 -0.363 -6.039 3.006 1.00 0.00 O ATOM 190 CB ASP A 12 -1.855 -8.714 4.636 1.00 0.00 C ATOM 191 CG ASP A 12 -1.116 -8.015 5.794 1.00 0.00 C ATOM 192 OD1 ASP A 12 -1.685 -7.062 6.304 1.00 0.00 O ATOM 193 OD2 ASP A 12 -0.027 -8.470 6.100 1.00 0.00 O ATOM 0 H ASP A 12 -3.015 -9.331 2.518 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.586 -6.849 3.830 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.831 -9.067 4.968 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.296 -9.588 4.303 1.00 0.00 H new ATOM 198 N SER A 13 0.177 -8.166 2.603 1.00 0.00 N ATOM 199 CA SER A 13 1.544 -7.872 2.108 1.00 0.00 C ATOM 200 C SER A 13 1.542 -7.320 0.663 1.00 0.00 C ATOM 201 O SER A 13 2.522 -7.441 -0.046 1.00 0.00 O ATOM 202 CB SER A 13 2.368 -9.178 2.198 1.00 0.00 C ATOM 203 OG SER A 13 1.652 -10.114 1.402 1.00 0.00 O ATOM 0 H SER A 13 -0.063 -9.157 2.602 1.00 0.00 H new ATOM 0 HA SER A 13 1.988 -7.091 2.725 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.381 -9.033 1.823 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.455 -9.520 3.229 1.00 0.00 H new ATOM 0 HG SER A 13 2.120 -10.975 1.409 1.00 0.00 H new ATOM 209 N ASP A 14 0.433 -6.730 0.277 1.00 0.00 N ATOM 210 CA ASP A 14 0.264 -6.142 -1.092 1.00 0.00 C ATOM 211 C ASP A 14 1.452 -5.248 -1.470 1.00 0.00 C ATOM 212 O ASP A 14 2.064 -5.414 -2.508 1.00 0.00 O ATOM 213 CB ASP A 14 -1.042 -5.325 -1.092 1.00 0.00 C ATOM 214 CG ASP A 14 -1.179 -4.432 -2.338 1.00 0.00 C ATOM 215 OD1 ASP A 14 -0.697 -3.312 -2.266 1.00 0.00 O ATOM 216 OD2 ASP A 14 -1.757 -4.923 -3.291 1.00 0.00 O ATOM 0 H ASP A 14 -0.387 -6.629 0.875 1.00 0.00 H new ATOM 0 HA ASP A 14 0.220 -6.942 -1.831 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.892 -6.005 -1.041 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.078 -4.703 -0.198 1.00 0.00 H new ATOM 221 N CYS A 15 1.721 -4.329 -0.584 1.00 0.00 N ATOM 222 CA CYS A 15 2.837 -3.366 -0.777 1.00 0.00 C ATOM 223 C CYS A 15 4.202 -3.970 -0.401 1.00 0.00 C ATOM 224 O CYS A 15 4.288 -5.121 -0.017 1.00 0.00 O ATOM 225 CB CYS A 15 2.482 -2.152 0.070 1.00 0.00 C ATOM 226 SG CYS A 15 1.055 -1.194 -0.501 1.00 0.00 S ATOM 0 H CYS A 15 1.201 -4.204 0.285 1.00 0.00 H new ATOM 0 HA CYS A 15 2.947 -3.092 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.289 -2.486 1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.349 -1.492 0.109 1.00 0.00 H new ATOM 231 N LEU A 16 5.225 -3.161 -0.528 1.00 0.00 N ATOM 232 CA LEU A 16 6.628 -3.593 -0.210 1.00 0.00 C ATOM 233 C LEU A 16 6.781 -4.188 1.195 1.00 0.00 C ATOM 234 O LEU A 16 6.116 -3.775 2.123 1.00 0.00 O ATOM 235 CB LEU A 16 7.573 -2.371 -0.349 1.00 0.00 C ATOM 236 CG LEU A 16 8.011 -2.128 -1.824 1.00 0.00 C ATOM 237 CD1 LEU A 16 8.862 -3.312 -2.343 1.00 0.00 C ATOM 238 CD2 LEU A 16 6.786 -1.906 -2.745 1.00 0.00 C ATOM 0 H LEU A 16 5.147 -2.195 -0.846 1.00 0.00 H new ATOM 0 HA LEU A 16 6.886 -4.382 -0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.071 -1.481 0.030 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.457 -2.526 0.270 1.00 0.00 H new ATOM 0 HG LEU A 16 8.619 -1.223 -1.844 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.158 -3.123 -3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.753 -3.419 -1.724 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.276 -4.230 -2.296 1.00 0.00 H new ATOM 0 HD21 LEU A 16 7.125 -1.739 -3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.144 -2.786 -2.715 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.226 -1.036 -2.402 1.00 0.00 H new ATOM 250 N ALA A 17 7.669 -5.150 1.290 1.00 0.00 N ATOM 251 CA ALA A 17 7.955 -5.848 2.585 1.00 0.00 C ATOM 252 C ALA A 17 8.174 -4.851 3.738 1.00 0.00 C ATOM 253 O ALA A 17 9.221 -4.243 3.856 1.00 0.00 O ATOM 254 CB ALA A 17 9.204 -6.724 2.391 1.00 0.00 C ATOM 0 H ALA A 17 8.222 -5.489 0.503 1.00 0.00 H new ATOM 0 HA ALA A 17 7.095 -6.460 2.857 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.433 -7.243 3.322 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.017 -7.455 1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.049 -6.096 2.109 1.00 0.00 H new ATOM 260 N GLY A 18 7.155 -4.725 4.548 1.00 0.00 N ATOM 261 CA GLY A 18 7.184 -3.802 5.721 1.00 0.00 C ATOM 262 C GLY A 18 5.790 -3.197 5.905 1.00 0.00 C ATOM 263 O GLY A 18 5.359 -2.947 7.015 1.00 0.00 O ATOM 0 H GLY A 18 6.280 -5.238 4.441 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.483 -4.342 6.619 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.920 -3.014 5.563 1.00 0.00 H new ATOM 267 N CYS A 19 5.128 -2.986 4.794 1.00 0.00 N ATOM 268 CA CYS A 19 3.758 -2.406 4.786 1.00 0.00 C ATOM 269 C CYS A 19 2.732 -3.528 4.959 1.00 0.00 C ATOM 270 O CYS A 19 3.037 -4.690 4.769 1.00 0.00 O ATOM 271 CB CYS A 19 3.559 -1.694 3.457 1.00 0.00 C ATOM 272 SG CYS A 19 4.593 -0.242 3.154 1.00 0.00 S ATOM 0 H CYS A 19 5.496 -3.200 3.867 1.00 0.00 H new ATOM 0 HA CYS A 19 3.629 -1.697 5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.736 -2.412 2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.515 -1.389 3.387 1.00 0.00 H new ATOM 277 N VAL A 20 1.539 -3.127 5.311 1.00 0.00 N ATOM 278 CA VAL A 20 0.424 -4.077 5.526 1.00 0.00 C ATOM 279 C VAL A 20 -0.909 -3.375 5.265 1.00 0.00 C ATOM 280 O VAL A 20 -1.005 -2.166 5.377 1.00 0.00 O ATOM 281 CB VAL A 20 0.447 -4.621 6.989 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.490 -5.753 7.120 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.770 -3.495 8.000 1.00 0.00 C ATOM 0 H VAL A 20 1.291 -2.149 5.461 1.00 0.00 H new ATOM 0 HA VAL A 20 0.539 -4.913 4.836 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.545 -5.013 7.216 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.497 -6.125 8.145 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.232 -6.566 6.441 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.478 -5.369 6.867 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.779 -3.905 9.010 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.748 -3.071 7.772 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.011 -2.716 7.931 1.00 0.00 H new ATOM 293 N CYS A 21 -1.889 -4.170 4.923 1.00 0.00 N ATOM 294 CA CYS A 21 -3.252 -3.632 4.639 1.00 0.00 C ATOM 295 C CYS A 21 -4.136 -3.793 5.876 1.00 0.00 C ATOM 296 O CYS A 21 -4.240 -4.872 6.429 1.00 0.00 O ATOM 297 CB CYS A 21 -3.877 -4.392 3.467 1.00 0.00 C ATOM 298 SG CYS A 21 -5.363 -3.658 2.740 1.00 0.00 S ATOM 0 H CYS A 21 -1.801 -5.182 4.827 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.171 -2.576 4.383 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.126 -4.492 2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.122 -5.399 3.804 1.00 0.00 H new ATOM 303 N GLY A 22 -4.743 -2.700 6.263 1.00 0.00 N ATOM 304 CA GLY A 22 -5.636 -2.676 7.442 1.00 0.00 C ATOM 305 C GLY A 22 -7.086 -2.956 7.010 1.00 0.00 C ATOM 306 O GLY A 22 -7.342 -3.119 5.833 1.00 0.00 O ATOM 0 H GLY A 22 -4.648 -1.801 5.791 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.314 -3.422 8.168 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.576 -1.706 7.935 1.00 0.00 H new ATOM 310 N PRO A 23 -8.004 -3.001 7.952 1.00 0.00 N ATOM 311 CA PRO A 23 -9.457 -3.085 7.634 1.00 0.00 C ATOM 312 C PRO A 23 -9.870 -1.958 6.667 1.00 0.00 C ATOM 313 O PRO A 23 -10.821 -2.086 5.920 1.00 0.00 O ATOM 314 CB PRO A 23 -10.182 -3.000 8.985 1.00 0.00 C ATOM 315 CG PRO A 23 -9.089 -3.050 10.094 1.00 0.00 C ATOM 316 CD PRO A 23 -7.708 -2.970 9.409 1.00 0.00 C ATOM 0 HA PRO A 23 -9.716 -4.012 7.122 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.760 -2.079 9.055 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.884 -3.826 9.098 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.216 -2.222 10.792 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.175 -3.970 10.672 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.181 -2.057 9.686 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.072 -3.806 9.701 1.00 0.00 H new ATOM 324 N ASN A 24 -9.116 -0.888 6.733 1.00 0.00 N ATOM 325 CA ASN A 24 -9.335 0.317 5.886 1.00 0.00 C ATOM 326 C ASN A 24 -9.242 0.024 4.375 1.00 0.00 C ATOM 327 O ASN A 24 -9.658 0.833 3.568 1.00 0.00 O ATOM 328 CB ASN A 24 -8.283 1.378 6.288 1.00 0.00 C ATOM 329 CG ASN A 24 -6.853 0.926 5.914 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.556 -0.243 5.771 1.00 0.00 O ATOM 331 ND2 ASN A 24 -5.927 1.828 5.746 1.00 0.00 N ATOM 0 H ASN A 24 -8.324 -0.802 7.370 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.350 0.676 6.059 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.509 2.322 5.792 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.339 1.560 7.361 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.978 1.545 5.500 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.151 2.816 5.860 1.00 0.00 H new ATOM 338 N GLY A 25 -8.698 -1.122 4.041 1.00 0.00 N ATOM 339 CA GLY A 25 -8.539 -1.538 2.629 1.00 0.00 C ATOM 340 C GLY A 25 -7.257 -0.956 2.025 1.00 0.00 C ATOM 341 O GLY A 25 -6.832 -1.363 0.961 1.00 0.00 O ATOM 0 H GLY A 25 -8.350 -1.801 4.718 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.513 -2.626 2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.401 -1.207 2.050 1.00 0.00 H new ATOM 345 N PHE A 26 -6.672 -0.011 2.716 1.00 0.00 N ATOM 346 CA PHE A 26 -5.422 0.636 2.247 1.00 0.00 C ATOM 347 C PHE A 26 -4.190 0.078 2.974 1.00 0.00 C ATOM 348 O PHE A 26 -4.278 -0.399 4.090 1.00 0.00 O ATOM 349 CB PHE A 26 -5.518 2.141 2.499 1.00 0.00 C ATOM 350 CG PHE A 26 -6.945 2.680 2.295 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.583 2.532 1.079 1.00 0.00 C ATOM 352 CD2 PHE A 26 -7.610 3.317 3.326 1.00 0.00 C ATOM 353 CE1 PHE A 26 -8.864 3.011 0.896 1.00 0.00 C ATOM 354 CE2 PHE A 26 -8.889 3.795 3.148 1.00 0.00 C ATOM 355 CZ PHE A 26 -9.518 3.642 1.932 1.00 0.00 C ATOM 0 H PHE A 26 -7.022 0.343 3.606 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.307 0.430 1.183 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.193 2.358 3.516 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.836 2.663 1.828 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.075 2.037 0.264 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.121 3.441 4.281 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -9.354 2.891 -0.059 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -9.399 4.290 3.961 1.00 0.00 H new ATOM 0 HZ PHE A 26 -10.521 4.016 1.791 1.00 0.00 H new ATOM 365 N CYS A 27 -3.078 0.165 2.288 1.00 0.00 N ATOM 366 CA CYS A 27 -1.771 -0.321 2.830 1.00 0.00 C ATOM 367 C CYS A 27 -1.307 0.608 3.965 1.00 0.00 C ATOM 368 O CYS A 27 -1.954 1.589 4.285 1.00 0.00 O ATOM 369 CB CYS A 27 -0.713 -0.309 1.715 1.00 0.00 C ATOM 370 SG CYS A 27 -0.477 -1.775 0.682 1.00 0.00 S ATOM 0 H CYS A 27 -3.020 0.563 1.351 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.897 -1.335 3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.951 0.522 1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.246 -0.081 2.180 1.00 0.00 H new ATOM 375 N GLY A 28 -0.186 0.250 4.533 1.00 0.00 N ATOM 376 CA GLY A 28 0.416 1.042 5.653 1.00 0.00 C ATOM 377 C GLY A 28 0.915 2.451 5.245 1.00 0.00 C ATOM 378 O GLY A 28 1.572 3.031 6.095 1.00 0.00 O ATOM 379 OXT GLY A 28 0.637 2.893 4.139 1.00 0.00 O ATOM 0 H GLY A 28 0.351 -0.575 4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.324 1.148 6.446 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.252 0.481 6.070 1.00 0.00 H new TER 383 GLY A 28