USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 Set 1.1: A 17 ASN : amide:sc= -0.447 X(o=-0.28,f=0.052) USER MOD Set 1.2: A 31 THR OG1 : rot 180:sc= 0.162 USER MOD Single : A 1 ALA N :NH3+ 175:sc= 0 (180deg=-0.0355) USER MOD Single : A 3 ASN : amide:sc= -1.28 K(o=-1.3,f=-1.9!) USER MOD Single : A 8 SER OG : rot 109:sc= 1.32 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 86:sc= 1.8 USER MOD Single : A 27 GLN : amide:sc= -0.0367 K(o=-0.037,f=-2.5!) USER MOD Single : A 32 SER OG : rot 76:sc= 0.121 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.798 -6.531 0.463 1.00 0.00 N ATOM 2 CA ALA A 1 15.371 -5.383 1.224 1.00 0.00 C ATOM 3 C ALA A 1 14.468 -4.153 1.085 1.00 0.00 C ATOM 4 O ALA A 1 14.935 -3.044 0.920 1.00 0.00 O ATOM 5 CB ALA A 1 16.734 -5.123 0.583 1.00 0.00 C ATOM 0 H1 ALA A 1 15.459 -7.333 0.494 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.892 -6.813 0.889 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.642 -6.249 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 1 15.456 -5.595 2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.221 -4.289 1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.355 -6.015 0.673 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.600 -4.879 -0.471 1.00 0.00 H new ATOM 13 N CYS A 2 13.180 -4.344 1.151 1.00 0.00 N ATOM 14 CA CYS A 2 12.246 -3.188 1.021 1.00 0.00 C ATOM 15 C CYS A 2 11.645 -2.836 2.385 1.00 0.00 C ATOM 16 O CYS A 2 11.243 -1.715 2.626 1.00 0.00 O ATOM 17 CB CYS A 2 11.156 -3.672 0.067 1.00 0.00 C ATOM 18 SG CYS A 2 10.358 -5.137 0.768 1.00 0.00 S ATOM 0 H CYS A 2 12.732 -5.250 1.289 1.00 0.00 H new ATOM 0 HA CYS A 2 12.745 -2.291 0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.420 -2.884 -0.093 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.587 -3.908 -0.906 1.00 0.00 H new ATOM 23 N ASN A 3 11.574 -3.786 3.276 1.00 0.00 N ATOM 24 CA ASN A 3 10.993 -3.505 4.621 1.00 0.00 C ATOM 25 C ASN A 3 9.523 -3.100 4.485 1.00 0.00 C ATOM 26 O ASN A 3 9.182 -2.198 3.746 1.00 0.00 O ATOM 27 CB ASN A 3 11.821 -2.346 5.177 1.00 0.00 C ATOM 28 CG ASN A 3 11.579 -2.224 6.681 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.251 -1.161 7.173 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.728 -3.276 7.442 1.00 0.00 N ATOM 0 H ASN A 3 11.893 -4.744 3.132 1.00 0.00 H new ATOM 0 HA ASN A 3 11.024 -4.376 5.276 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.880 -2.514 4.980 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.548 -1.417 4.677 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.569 -3.205 8.447 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.003 -4.168 7.031 1.00 0.00 H new ATOM 37 N ASP A 4 8.648 -3.766 5.189 1.00 0.00 N ATOM 38 CA ASP A 4 7.198 -3.423 5.097 1.00 0.00 C ATOM 39 C ASP A 4 6.901 -2.141 5.883 1.00 0.00 C ATOM 40 O ASP A 4 5.890 -1.500 5.681 1.00 0.00 O ATOM 41 CB ASP A 4 6.470 -4.614 5.721 1.00 0.00 C ATOM 42 CG ASP A 4 6.917 -5.904 5.031 1.00 0.00 C ATOM 43 OD1 ASP A 4 8.057 -6.294 5.227 1.00 0.00 O ATOM 44 OD2 ASP A 4 6.111 -6.483 4.322 1.00 0.00 O ATOM 0 H ASP A 4 8.873 -4.532 5.824 1.00 0.00 H new ATOM 0 HA ASP A 4 6.883 -3.243 4.069 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.685 -4.667 6.788 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.392 -4.489 5.619 1.00 0.00 H new ATOM 49 N ARG A 5 7.773 -1.766 6.779 1.00 0.00 N ATOM 50 CA ARG A 5 7.535 -0.528 7.578 1.00 0.00 C ATOM 51 C ARG A 5 7.621 0.709 6.679 1.00 0.00 C ATOM 52 O ARG A 5 6.704 1.505 6.611 1.00 0.00 O ATOM 53 CB ARG A 5 8.652 -0.509 8.621 1.00 0.00 C ATOM 54 CG ARG A 5 8.220 0.343 9.816 1.00 0.00 C ATOM 55 CD ARG A 5 8.451 -0.439 11.112 1.00 0.00 C ATOM 56 NE ARG A 5 9.038 0.549 12.059 1.00 0.00 N ATOM 57 CZ ARG A 5 8.288 1.481 12.584 1.00 0.00 C ATOM 58 NH1 ARG A 5 7.022 1.555 12.278 1.00 0.00 N ATOM 59 NH2 ARG A 5 8.808 2.340 13.418 1.00 0.00 N ATOM 0 H ARG A 5 8.639 -2.262 6.993 1.00 0.00 H new ATOM 0 HA ARG A 5 6.547 -0.518 8.037 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.877 -1.524 8.947 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.565 -0.105 8.184 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.786 1.275 9.835 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.168 0.611 9.723 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.517 -0.849 11.498 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.125 -1.280 10.951 1.00 0.00 H new ATOM 0 HE ARG A 5 10.028 0.498 12.298 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.615 0.884 11.627 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.440 2.284 12.690 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.798 2.283 13.658 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.225 3.069 13.829 1.00 0.00 H new ATOM 73 N ASP A 6 8.718 0.879 5.991 1.00 0.00 N ATOM 74 CA ASP A 6 8.864 2.065 5.102 1.00 0.00 C ATOM 75 C ASP A 6 8.117 1.838 3.787 1.00 0.00 C ATOM 76 O ASP A 6 8.003 2.726 2.965 1.00 0.00 O ATOM 77 CB ASP A 6 10.368 2.181 4.853 1.00 0.00 C ATOM 78 CG ASP A 6 11.106 2.233 6.194 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.817 3.127 6.972 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.945 1.378 6.418 1.00 0.00 O ATOM 0 H ASP A 6 9.519 0.247 6.007 1.00 0.00 H new ATOM 0 HA ASP A 6 8.450 2.970 5.546 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.717 1.331 4.267 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.583 3.078 4.273 1.00 0.00 H new ATOM 85 N CYS A 7 7.605 0.656 3.581 1.00 0.00 N ATOM 86 CA CYS A 7 6.863 0.378 2.318 1.00 0.00 C ATOM 87 C CYS A 7 5.378 0.694 2.501 1.00 0.00 C ATOM 88 O CYS A 7 4.745 1.271 1.638 1.00 0.00 O ATOM 89 CB CYS A 7 7.067 -1.115 2.058 1.00 0.00 C ATOM 90 SG CYS A 7 6.233 -1.576 0.519 1.00 0.00 S ATOM 0 H CYS A 7 7.668 -0.128 4.231 1.00 0.00 H new ATOM 0 HA CYS A 7 7.218 0.987 1.486 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.131 -1.342 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.669 -1.698 2.889 1.00 0.00 H new ATOM 95 N SER A 8 4.816 0.321 3.618 1.00 0.00 N ATOM 96 CA SER A 8 3.372 0.599 3.858 1.00 0.00 C ATOM 97 C SER A 8 3.176 2.063 4.261 1.00 0.00 C ATOM 98 O SER A 8 2.268 2.726 3.801 1.00 0.00 O ATOM 99 CB SER A 8 2.980 -0.329 5.003 1.00 0.00 C ATOM 100 OG SER A 8 3.566 -1.607 4.794 1.00 0.00 O ATOM 0 H SER A 8 5.295 -0.165 4.376 1.00 0.00 H new ATOM 0 HA SER A 8 2.763 0.431 2.969 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.315 0.086 5.954 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.895 -0.418 5.059 1.00 0.00 H new ATOM 0 HG SER A 8 4.285 -1.747 5.445 1.00 0.00 H new ATOM 106 N LEU A 9 4.019 2.570 5.118 1.00 0.00 N ATOM 107 CA LEU A 9 3.877 3.990 5.550 1.00 0.00 C ATOM 108 C LEU A 9 3.854 4.915 4.329 1.00 0.00 C ATOM 109 O LEU A 9 3.009 5.782 4.212 1.00 0.00 O ATOM 110 CB LEU A 9 5.110 4.267 6.410 1.00 0.00 C ATOM 111 CG LEU A 9 4.911 3.655 7.798 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.229 3.708 8.573 1.00 0.00 C ATOM 113 CD2 LEU A 9 3.842 4.446 8.555 1.00 0.00 C ATOM 0 H LEU A 9 4.799 2.064 5.537 1.00 0.00 H new ATOM 0 HA LEU A 9 2.951 4.165 6.097 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.998 3.845 5.939 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.274 5.341 6.494 1.00 0.00 H new ATOM 0 HG LEU A 9 4.592 2.618 7.695 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.087 3.272 9.562 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.991 3.145 8.034 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.549 4.745 8.676 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.699 4.011 9.544 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.161 5.483 8.658 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.903 4.408 8.003 1.00 0.00 H new ATOM 125 N ASP A 10 4.774 4.739 3.421 1.00 0.00 N ATOM 126 CA ASP A 10 4.801 5.609 2.211 1.00 0.00 C ATOM 127 C ASP A 10 3.568 5.349 1.340 1.00 0.00 C ATOM 128 O ASP A 10 3.051 6.242 0.698 1.00 0.00 O ATOM 129 CB ASP A 10 6.078 5.210 1.467 1.00 0.00 C ATOM 130 CG ASP A 10 6.992 6.429 1.327 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.843 7.147 0.353 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.825 6.622 2.199 1.00 0.00 O ATOM 0 H ASP A 10 5.507 4.031 3.464 1.00 0.00 H new ATOM 0 HA ASP A 10 4.789 6.669 2.465 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.593 4.417 2.008 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.829 4.815 0.482 1.00 0.00 H new ATOM 137 N CYS A 11 3.093 4.133 1.313 1.00 0.00 N ATOM 138 CA CYS A 11 1.894 3.819 0.483 1.00 0.00 C ATOM 139 C CYS A 11 0.651 4.500 1.063 1.00 0.00 C ATOM 140 O CYS A 11 -0.131 5.095 0.350 1.00 0.00 O ATOM 141 CB CYS A 11 1.751 2.298 0.553 1.00 0.00 C ATOM 142 SG CYS A 11 2.811 1.529 -0.697 1.00 0.00 S ATOM 0 H CYS A 11 3.483 3.344 1.829 1.00 0.00 H new ATOM 0 HA CYS A 11 2.000 4.174 -0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.026 1.942 1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.712 2.013 0.389 1.00 0.00 H new ATOM 147 N ILE A 12 0.462 4.415 2.351 1.00 0.00 N ATOM 148 CA ILE A 12 -0.733 5.056 2.973 1.00 0.00 C ATOM 149 C ILE A 12 -0.623 6.581 2.890 1.00 0.00 C ATOM 150 O ILE A 12 -1.611 7.278 2.760 1.00 0.00 O ATOM 151 CB ILE A 12 -0.713 4.599 4.432 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.812 3.072 4.488 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.899 5.212 5.176 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.381 2.583 5.870 1.00 0.00 C ATOM 0 H ILE A 12 1.082 3.930 3.000 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.658 4.777 2.469 1.00 0.00 H new ATOM 0 HB ILE A 12 0.216 4.923 4.901 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.834 2.756 4.281 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.179 2.628 3.720 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.884 4.886 6.216 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.831 6.299 5.136 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.829 4.889 4.708 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.452 1.496 5.910 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.649 2.887 6.059 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.032 3.017 6.629 1.00 0.00 H new ATOM 166 N MET A 13 0.569 7.106 2.967 1.00 0.00 N ATOM 167 CA MET A 13 0.739 8.586 2.895 1.00 0.00 C ATOM 168 C MET A 13 0.365 9.100 1.501 1.00 0.00 C ATOM 169 O MET A 13 -0.212 10.158 1.354 1.00 0.00 O ATOM 170 CB MET A 13 2.222 8.829 3.176 1.00 0.00 C ATOM 171 CG MET A 13 2.370 9.944 4.214 1.00 0.00 C ATOM 172 SD MET A 13 3.833 9.629 5.233 1.00 0.00 S ATOM 173 CE MET A 13 5.065 10.249 4.061 1.00 0.00 C ATOM 0 H MET A 13 1.433 6.575 3.077 1.00 0.00 H new ATOM 0 HA MET A 13 0.098 9.108 3.605 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.688 7.914 3.541 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.737 9.104 2.256 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.461 10.909 3.716 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.480 9.992 4.841 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.061 10.149 4.493 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.010 9.673 3.137 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.867 11.299 3.846 1.00 0.00 H new ATOM 183 N LYS A 14 0.692 8.359 0.477 1.00 0.00 N ATOM 184 CA LYS A 14 0.357 8.810 -0.905 1.00 0.00 C ATOM 185 C LYS A 14 -1.160 8.908 -1.079 1.00 0.00 C ATOM 186 O LYS A 14 -1.653 9.684 -1.877 1.00 0.00 O ATOM 187 CB LYS A 14 0.937 7.736 -1.824 1.00 0.00 C ATOM 188 CG LYS A 14 2.457 7.890 -1.896 1.00 0.00 C ATOM 189 CD LYS A 14 2.982 7.207 -3.160 1.00 0.00 C ATOM 190 CE LYS A 14 4.119 8.041 -3.757 1.00 0.00 C ATOM 191 NZ LYS A 14 3.470 8.886 -4.796 1.00 0.00 N ATOM 0 H LYS A 14 1.175 7.463 0.537 1.00 0.00 H new ATOM 0 HA LYS A 14 0.763 9.797 -1.126 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.679 6.745 -1.450 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.505 7.824 -2.821 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.726 8.946 -1.903 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.920 7.449 -1.013 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.338 6.204 -2.923 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.178 7.096 -3.887 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.602 8.653 -2.995 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.890 7.404 -4.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.186 9.487 -5.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.024 8.276 -5.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.745 9.486 -4.353 1.00 0.00 H new ATOM 205 N GLY A 15 -1.907 8.134 -0.342 1.00 0.00 N ATOM 206 CA GLY A 15 -3.391 8.190 -0.471 1.00 0.00 C ATOM 207 C GLY A 15 -3.956 6.770 -0.565 1.00 0.00 C ATOM 208 O GLY A 15 -5.153 6.572 -0.632 1.00 0.00 O ATOM 0 H GLY A 15 -1.555 7.466 0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.821 8.706 0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.667 8.761 -1.358 1.00 0.00 H new ATOM 212 N TYR A 16 -3.106 5.779 -0.574 1.00 0.00 N ATOM 213 CA TYR A 16 -3.598 4.377 -0.667 1.00 0.00 C ATOM 214 C TYR A 16 -3.988 3.856 0.720 1.00 0.00 C ATOM 215 O TYR A 16 -3.867 4.549 1.710 1.00 0.00 O ATOM 216 CB TYR A 16 -2.413 3.584 -1.218 1.00 0.00 C ATOM 217 CG TYR A 16 -2.071 4.079 -2.602 1.00 0.00 C ATOM 218 CD1 TYR A 16 -1.187 5.153 -2.762 1.00 0.00 C ATOM 219 CD2 TYR A 16 -2.634 3.462 -3.726 1.00 0.00 C ATOM 220 CE1 TYR A 16 -0.867 5.610 -4.047 1.00 0.00 C ATOM 221 CE2 TYR A 16 -2.313 3.919 -5.010 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.430 4.993 -5.170 1.00 0.00 C ATOM 223 OH TYR A 16 -1.112 5.442 -6.435 1.00 0.00 O ATOM 0 H TYR A 16 -2.092 5.881 -0.521 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.483 4.291 -1.298 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.552 3.693 -0.559 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.657 2.522 -1.251 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.752 5.629 -1.895 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.316 2.634 -3.602 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.186 6.439 -4.171 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.747 3.443 -5.877 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.587 4.904 -7.102 1.00 0.00 H new ATOM 233 N ASN A 17 -4.452 2.639 0.796 1.00 0.00 N ATOM 234 CA ASN A 17 -4.843 2.070 2.117 1.00 0.00 C ATOM 235 C ASN A 17 -3.765 1.099 2.605 1.00 0.00 C ATOM 236 O ASN A 17 -3.344 1.143 3.744 1.00 0.00 O ATOM 237 CB ASN A 17 -6.156 1.330 1.855 1.00 0.00 C ATOM 238 CG ASN A 17 -7.063 1.449 3.082 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.644 0.474 3.519 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.209 2.608 3.660 1.00 0.00 N ATOM 0 H ASN A 17 -4.577 2.014 0.000 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.956 2.835 2.885 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.653 1.749 0.980 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.957 0.281 1.637 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.811 2.697 4.479 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.722 3.426 3.293 1.00 0.00 H new ATOM 247 N PHE A 18 -3.313 0.226 1.748 1.00 0.00 N ATOM 248 CA PHE A 18 -2.256 -0.745 2.155 1.00 0.00 C ATOM 249 C PHE A 18 -1.457 -1.193 0.930 1.00 0.00 C ATOM 250 O PHE A 18 -2.003 -1.413 -0.133 1.00 0.00 O ATOM 251 CB PHE A 18 -3.007 -1.926 2.769 1.00 0.00 C ATOM 252 CG PHE A 18 -4.075 -2.406 1.814 1.00 0.00 C ATOM 253 CD1 PHE A 18 -3.746 -3.297 0.785 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.394 -1.961 1.960 1.00 0.00 C ATOM 255 CE1 PHE A 18 -4.737 -3.743 -0.097 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.385 -2.409 1.078 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.057 -3.299 0.050 1.00 0.00 C ATOM 0 H PHE A 18 -3.630 0.142 0.782 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.546 -0.310 2.859 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.312 -2.736 2.989 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.459 -1.629 3.715 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.728 -3.640 0.672 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.647 -1.272 2.753 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.484 -4.430 -0.891 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.403 -2.067 1.192 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.822 -3.644 -0.630 1.00 0.00 H new ATOM 267 N GLY A 19 -0.166 -1.329 1.068 1.00 0.00 N ATOM 268 CA GLY A 19 0.665 -1.762 -0.090 1.00 0.00 C ATOM 269 C GLY A 19 1.378 -3.070 0.252 1.00 0.00 C ATOM 270 O GLY A 19 0.904 -3.858 1.045 1.00 0.00 O ATOM 0 H GLY A 19 0.348 -1.159 1.932 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.037 -1.898 -0.971 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.396 -0.991 -0.335 1.00 0.00 H new ATOM 274 N LYS A 20 2.516 -3.308 -0.342 1.00 0.00 N ATOM 275 CA LYS A 20 3.259 -4.566 -0.052 1.00 0.00 C ATOM 276 C LYS A 20 4.573 -4.595 -0.834 1.00 0.00 C ATOM 277 O LYS A 20 4.784 -3.814 -1.741 1.00 0.00 O ATOM 278 CB LYS A 20 2.334 -5.691 -0.516 1.00 0.00 C ATOM 279 CG LYS A 20 2.261 -6.772 0.564 1.00 0.00 C ATOM 280 CD LYS A 20 1.287 -7.866 0.125 1.00 0.00 C ATOM 281 CE LYS A 20 2.016 -9.209 0.074 1.00 0.00 C ATOM 282 NZ LYS A 20 0.975 -10.197 -0.326 1.00 0.00 N ATOM 0 H LYS A 20 2.963 -2.685 -1.015 1.00 0.00 H new ATOM 0 HA LYS A 20 3.515 -4.660 1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.338 -5.297 -0.718 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.703 -6.118 -1.448 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.250 -7.198 0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.934 -6.336 1.508 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.449 -7.921 0.820 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.873 -7.627 -0.855 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.836 -9.186 -0.644 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.448 -9.461 1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.399 -11.145 -0.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.211 -10.201 0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.587 -9.935 -1.255 1.00 0.00 H new ATOM 296 N CYS A 21 5.459 -5.488 -0.491 1.00 0.00 N ATOM 297 CA CYS A 21 6.760 -5.564 -1.216 1.00 0.00 C ATOM 298 C CYS A 21 6.616 -6.420 -2.477 1.00 0.00 C ATOM 299 O CYS A 21 5.915 -7.412 -2.491 1.00 0.00 O ATOM 300 CB CYS A 21 7.722 -6.222 -0.229 1.00 0.00 C ATOM 301 SG CYS A 21 9.422 -5.995 -0.802 1.00 0.00 S ATOM 0 H CYS A 21 5.340 -6.168 0.259 1.00 0.00 H new ATOM 0 HA CYS A 21 7.111 -4.584 -1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.599 -5.784 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.496 -7.285 -0.138 1.00 0.00 H new ATOM 306 N VAL A 22 7.278 -6.044 -3.538 1.00 0.00 N ATOM 307 CA VAL A 22 7.184 -6.835 -4.796 1.00 0.00 C ATOM 308 C VAL A 22 8.588 -7.129 -5.337 1.00 0.00 C ATOM 309 O VAL A 22 9.122 -6.388 -6.137 1.00 0.00 O ATOM 310 CB VAL A 22 6.405 -5.944 -5.767 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.611 -6.441 -7.200 1.00 0.00 C ATOM 312 CG2 VAL A 22 4.917 -5.998 -5.420 1.00 0.00 C ATOM 0 H VAL A 22 7.880 -5.222 -3.587 1.00 0.00 H new ATOM 0 HA VAL A 22 6.693 -7.797 -4.647 1.00 0.00 H new ATOM 0 HB VAL A 22 6.764 -4.918 -5.685 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.055 -5.805 -7.889 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.672 -6.405 -7.448 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.253 -7.467 -7.284 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.359 -5.364 -6.110 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.561 -7.025 -5.502 1.00 0.00 H new ATOM 0 HG23 VAL A 22 4.768 -5.643 -4.400 1.00 0.00 H new ATOM 322 N ARG A 23 9.186 -8.205 -4.905 1.00 0.00 N ATOM 323 CA ARG A 23 10.554 -8.543 -5.394 1.00 0.00 C ATOM 324 C ARG A 23 11.501 -7.361 -5.168 1.00 0.00 C ATOM 325 O ARG A 23 11.863 -6.659 -6.091 1.00 0.00 O ATOM 326 CB ARG A 23 10.386 -8.816 -6.888 1.00 0.00 C ATOM 327 CG ARG A 23 9.642 -10.139 -7.088 1.00 0.00 C ATOM 328 CD ARG A 23 9.080 -10.198 -8.510 1.00 0.00 C ATOM 329 NE ARG A 23 9.118 -11.640 -8.879 1.00 0.00 N ATOM 330 CZ ARG A 23 8.422 -12.076 -9.896 1.00 0.00 C ATOM 331 NH1 ARG A 23 7.692 -11.247 -10.595 1.00 0.00 N ATOM 332 NH2 ARG A 23 8.455 -13.340 -10.216 1.00 0.00 N ATOM 0 H ARG A 23 8.788 -8.864 -4.236 1.00 0.00 H new ATOM 0 HA ARG A 23 10.980 -9.398 -4.870 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.833 -8.002 -7.357 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.362 -8.859 -7.372 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.317 -10.978 -6.917 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.834 -10.227 -6.362 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.063 -9.807 -8.549 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.679 -9.599 -9.196 1.00 0.00 H new ATOM 0 HE ARG A 23 9.688 -12.289 -8.337 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.665 -10.258 -10.347 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.150 -11.589 -11.388 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.024 -13.989 -9.673 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.912 -13.680 -11.010 1.00 0.00 H new ATOM 346 N GLY A 24 11.906 -7.137 -3.948 1.00 0.00 N ATOM 347 CA GLY A 24 12.828 -6.000 -3.668 1.00 0.00 C ATOM 348 C GLY A 24 12.168 -4.689 -4.098 1.00 0.00 C ATOM 349 O GLY A 24 12.833 -3.736 -4.455 1.00 0.00 O ATOM 0 H GLY A 24 11.639 -7.691 -3.134 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.069 -5.967 -2.605 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.767 -6.139 -4.204 1.00 0.00 H new ATOM 353 N SER A 25 10.865 -4.632 -4.067 1.00 0.00 N ATOM 354 CA SER A 25 10.163 -3.381 -4.475 1.00 0.00 C ATOM 355 C SER A 25 9.025 -3.072 -3.499 1.00 0.00 C ATOM 356 O SER A 25 8.751 -3.829 -2.590 1.00 0.00 O ATOM 357 CB SER A 25 9.611 -3.672 -5.869 1.00 0.00 C ATOM 358 OG SER A 25 10.577 -4.401 -6.613 1.00 0.00 O ATOM 0 H SER A 25 10.256 -5.397 -3.777 1.00 0.00 H new ATOM 0 HA SER A 25 10.826 -2.516 -4.473 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.686 -4.243 -5.794 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.370 -2.740 -6.379 1.00 0.00 H new ATOM 0 HG SER A 25 10.478 -5.358 -6.429 1.00 0.00 H new ATOM 364 N CYS A 26 8.359 -1.964 -3.681 1.00 0.00 N ATOM 365 CA CYS A 26 7.239 -1.610 -2.763 1.00 0.00 C ATOM 366 C CYS A 26 6.050 -1.067 -3.560 1.00 0.00 C ATOM 367 O CYS A 26 6.164 -0.091 -4.275 1.00 0.00 O ATOM 368 CB CYS A 26 7.805 -0.529 -1.844 1.00 0.00 C ATOM 369 SG CYS A 26 6.518 0.014 -0.693 1.00 0.00 S ATOM 0 H CYS A 26 8.542 -1.290 -4.424 1.00 0.00 H new ATOM 0 HA CYS A 26 6.878 -2.473 -2.204 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.662 -0.917 -1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.161 0.316 -2.434 1.00 0.00 H new ATOM 374 N GLN A 27 4.910 -1.691 -3.442 1.00 0.00 N ATOM 375 CA GLN A 27 3.715 -1.207 -4.191 1.00 0.00 C ATOM 376 C GLN A 27 2.596 -0.833 -3.214 1.00 0.00 C ATOM 377 O GLN A 27 2.595 -1.245 -2.071 1.00 0.00 O ATOM 378 CB GLN A 27 3.291 -2.388 -5.066 1.00 0.00 C ATOM 379 CG GLN A 27 3.737 -2.142 -6.509 1.00 0.00 C ATOM 380 CD GLN A 27 2.565 -1.574 -7.314 1.00 0.00 C ATOM 381 OE1 GLN A 27 1.717 -0.894 -6.775 1.00 0.00 O ATOM 382 NE2 GLN A 27 2.486 -1.828 -8.592 1.00 0.00 N ATOM 0 H GLN A 27 4.754 -2.514 -2.860 1.00 0.00 H new ATOM 0 HA GLN A 27 3.930 -0.318 -4.784 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.734 -3.310 -4.690 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.209 -2.514 -5.025 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.576 -1.447 -6.528 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.084 -3.073 -6.958 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.200 -2.400 -9.043 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.710 -1.455 -9.139 1.00 0.00 H new ATOM 391 N CYS A 28 1.646 -0.057 -3.656 1.00 0.00 N ATOM 392 CA CYS A 28 0.528 0.340 -2.752 1.00 0.00 C ATOM 393 C CYS A 28 -0.806 -0.141 -3.326 1.00 0.00 C ATOM 394 O CYS A 28 -1.041 -0.072 -4.516 1.00 0.00 O ATOM 395 CB CYS A 28 0.572 1.869 -2.710 1.00 0.00 C ATOM 396 SG CYS A 28 2.272 2.423 -2.428 1.00 0.00 S ATOM 0 H CYS A 28 1.594 0.320 -4.603 1.00 0.00 H new ATOM 0 HA CYS A 28 0.626 -0.096 -1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.196 2.279 -3.647 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.078 2.239 -1.917 1.00 0.00 H new ATOM 401 N ARG A 29 -1.683 -0.631 -2.491 1.00 0.00 N ATOM 402 CA ARG A 29 -2.998 -1.114 -2.997 1.00 0.00 C ATOM 403 C ARG A 29 -4.139 -0.330 -2.343 1.00 0.00 C ATOM 404 O ARG A 29 -4.080 0.018 -1.180 1.00 0.00 O ATOM 405 CB ARG A 29 -3.060 -2.587 -2.592 1.00 0.00 C ATOM 406 CG ARG A 29 -2.950 -3.463 -3.841 1.00 0.00 C ATOM 407 CD ARG A 29 -3.877 -4.672 -3.699 1.00 0.00 C ATOM 408 NE ARG A 29 -3.360 -5.412 -2.515 1.00 0.00 N ATOM 409 CZ ARG A 29 -3.998 -6.459 -2.065 1.00 0.00 C ATOM 410 NH1 ARG A 29 -5.094 -6.861 -2.652 1.00 0.00 N ATOM 411 NH2 ARG A 29 -3.540 -7.104 -1.028 1.00 0.00 N ATOM 0 H ARG A 29 -1.545 -0.717 -1.484 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.099 -0.981 -4.074 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.251 -2.819 -1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.995 -2.793 -2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.219 -2.887 -4.727 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.920 -3.794 -3.976 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.911 -4.362 -3.551 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.856 -5.294 -4.594 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.505 -5.100 -2.054 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.453 -6.357 -3.463 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.591 -7.679 -2.299 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.685 -6.791 -0.569 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.037 -7.922 -0.676 1.00 0.00 H new ATOM 425 N ARG A 30 -5.177 -0.050 -3.082 1.00 0.00 N ATOM 426 CA ARG A 30 -6.322 0.711 -2.503 1.00 0.00 C ATOM 427 C ARG A 30 -7.501 -0.228 -2.242 1.00 0.00 C ATOM 428 O ARG A 30 -7.554 -1.332 -2.750 1.00 0.00 O ATOM 429 CB ARG A 30 -6.686 1.747 -3.568 1.00 0.00 C ATOM 430 CG ARG A 30 -6.389 3.150 -3.035 1.00 0.00 C ATOM 431 CD ARG A 30 -7.514 3.588 -2.094 1.00 0.00 C ATOM 432 NE ARG A 30 -8.086 4.813 -2.723 1.00 0.00 N ATOM 433 CZ ARG A 30 -9.176 5.349 -2.244 1.00 0.00 C ATOM 434 NH1 ARG A 30 -9.769 4.816 -1.210 1.00 0.00 N ATOM 435 NH2 ARG A 30 -9.674 6.419 -2.801 1.00 0.00 N ATOM 0 H ARG A 30 -5.283 -0.315 -4.061 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.071 1.177 -1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.116 1.564 -4.479 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.741 1.661 -3.829 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.436 3.155 -2.506 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.298 3.853 -3.863 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.268 2.808 -1.990 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.134 3.798 -1.094 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.625 5.233 -3.530 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.381 3.979 -0.775 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.620 5.236 -0.838 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.212 6.835 -3.609 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.525 6.839 -2.428 1.00 0.00 H new ATOM 449 N THR A 31 -8.446 0.199 -1.452 1.00 0.00 N ATOM 450 CA THR A 31 -9.622 -0.670 -1.156 1.00 0.00 C ATOM 451 C THR A 31 -10.671 -0.532 -2.264 1.00 0.00 C ATOM 452 O THR A 31 -10.388 -0.052 -3.342 1.00 0.00 O ATOM 453 CB THR A 31 -10.176 -0.159 0.178 1.00 0.00 C ATOM 454 OG1 THR A 31 -9.335 0.870 0.682 1.00 0.00 O ATOM 455 CG2 THR A 31 -10.234 -1.310 1.182 1.00 0.00 C ATOM 0 H THR A 31 -8.456 1.112 -0.998 1.00 0.00 H new ATOM 0 HA THR A 31 -9.352 -1.725 -1.103 1.00 0.00 H new ATOM 0 HB THR A 31 -11.179 0.238 0.024 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.692 1.196 1.534 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.628 -0.946 2.131 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.883 -2.096 0.797 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.232 -1.710 1.335 1.00 0.00 H new ATOM 463 N SER A 32 -11.878 -0.952 -2.006 1.00 0.00 N ATOM 464 CA SER A 32 -12.944 -0.844 -3.045 1.00 0.00 C ATOM 465 C SER A 32 -13.810 0.392 -2.789 1.00 0.00 C ATOM 466 O SER A 32 -14.868 0.308 -2.196 1.00 0.00 O ATOM 467 CB SER A 32 -13.774 -2.121 -2.899 1.00 0.00 C ATOM 468 OG SER A 32 -13.452 -2.758 -1.671 1.00 0.00 O ATOM 0 H SER A 32 -12.174 -1.365 -1.122 1.00 0.00 H new ATOM 0 HA SER A 32 -12.532 -0.740 -4.049 1.00 0.00 H new ATOM 0 HB2 SER A 32 -14.837 -1.882 -2.929 1.00 0.00 H new ATOM 0 HB3 SER A 32 -13.575 -2.794 -3.733 1.00 0.00 H new ATOM 0 HG SER A 32 -13.875 -2.275 -0.931 1.00 0.00 H new ATOM 474 N GLY A 33 -13.370 1.538 -3.230 1.00 0.00 N ATOM 475 CA GLY A 33 -14.169 2.778 -3.012 1.00 0.00 C ATOM 476 C GLY A 33 -13.549 3.592 -1.877 1.00 0.00 C ATOM 477 O GLY A 33 -14.273 3.939 -0.959 1.00 0.00 O ATOM 478 OXT GLY A 33 -12.359 3.856 -1.944 1.00 0.00 O ATOM 0 H GLY A 33 -12.492 1.670 -3.732 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -14.196 3.371 -3.926 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.200 2.521 -2.768 1.00 0.00 H new TER 482 GLY A 33