USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 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 ALA N :NH3+ -172:sc= -0.133 (180deg=-0.213) USER MOD Single : A 3 ASN : amide:sc= -0.0124 K(o=-0.012,f=-3.9!) USER MOD Single : A 8 SER OG : rot -95:sc= 0.592 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 152:sc= -0.183 (180deg=-1.6!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -2.56! C(o=-2.6!,f=-2.5!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 48:sc= 0.297 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.569 K(o=-0.57,f=-1.1) USER MOD Single : A 31 THR OG1 : rot -43:sc= 1.16 USER MOD Single : A 32 SER OG : rot 44:sc= 0.628 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.423 -2.989 0.289 1.00 0.00 N ATOM 2 CA ALA A 1 16.126 -1.567 0.627 1.00 0.00 C ATOM 3 C ALA A 1 14.634 -1.393 0.917 1.00 0.00 C ATOM 4 O ALA A 1 14.213 -0.409 1.494 1.00 0.00 O ATOM 5 CB ALA A 1 16.526 -0.773 -0.617 1.00 0.00 C ATOM 0 H1 ALA A 1 17.452 -3.123 0.227 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.037 -3.610 1.029 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.987 -3.227 -0.625 1.00 0.00 H new ATOM 0 HA ALA A 1 16.663 -1.233 1.515 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.337 0.287 -0.448 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.586 -0.925 -0.820 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.940 -1.114 -1.470 1.00 0.00 H new ATOM 13 N CYS A 2 13.830 -2.339 0.521 1.00 0.00 N ATOM 14 CA CYS A 2 12.364 -2.231 0.771 1.00 0.00 C ATOM 15 C CYS A 2 11.997 -2.938 2.081 1.00 0.00 C ATOM 16 O CYS A 2 12.659 -3.866 2.503 1.00 0.00 O ATOM 17 CB CYS A 2 11.710 -2.924 -0.428 1.00 0.00 C ATOM 18 SG CYS A 2 9.987 -3.330 -0.050 1.00 0.00 S ATOM 0 H CYS A 2 14.125 -3.185 0.034 1.00 0.00 H new ATOM 0 HA CYS A 2 12.032 -1.198 0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.755 -2.274 -1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.259 -3.832 -0.677 1.00 0.00 H new ATOM 23 N ASN A 3 10.949 -2.503 2.724 1.00 0.00 N ATOM 24 CA ASN A 3 10.538 -3.148 4.005 1.00 0.00 C ATOM 25 C ASN A 3 9.011 -3.219 4.091 1.00 0.00 C ATOM 26 O ASN A 3 8.310 -2.351 3.611 1.00 0.00 O ATOM 27 CB ASN A 3 11.097 -2.239 5.100 1.00 0.00 C ATOM 28 CG ASN A 3 11.022 -2.956 6.449 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.951 -3.134 6.996 1.00 0.00 O ATOM 30 ND2 ASN A 3 12.121 -3.379 7.013 1.00 0.00 N ATOM 0 H ASN A 3 10.359 -1.729 2.419 1.00 0.00 H new ATOM 0 HA ASN A 3 10.909 -4.169 4.095 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.130 -1.974 4.875 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.530 -1.309 5.139 1.00 0.00 H new ATOM 0 HD21 ASN A 3 12.081 -3.859 7.912 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.020 -3.230 6.554 1.00 0.00 H new ATOM 37 N ASP A 4 8.491 -4.250 4.699 1.00 0.00 N ATOM 38 CA ASP A 4 7.009 -4.380 4.815 1.00 0.00 C ATOM 39 C ASP A 4 6.428 -3.199 5.599 1.00 0.00 C ATOM 40 O ASP A 4 5.477 -2.570 5.179 1.00 0.00 O ATOM 41 CB ASP A 4 6.786 -5.688 5.574 1.00 0.00 C ATOM 42 CG ASP A 4 7.290 -6.860 4.730 1.00 0.00 C ATOM 43 OD1 ASP A 4 7.131 -6.806 3.522 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.827 -7.791 5.307 1.00 0.00 O ATOM 0 H ASP A 4 9.027 -5.008 5.121 1.00 0.00 H new ATOM 0 HA ASP A 4 6.519 -4.382 3.841 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.311 -5.661 6.529 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.727 -5.816 5.797 1.00 0.00 H new ATOM 49 N ARG A 5 6.990 -2.894 6.736 1.00 0.00 N ATOM 50 CA ARG A 5 6.464 -1.757 7.546 1.00 0.00 C ATOM 51 C ARG A 5 6.734 -0.424 6.840 1.00 0.00 C ATOM 52 O ARG A 5 5.873 0.429 6.759 1.00 0.00 O ATOM 53 CB ARG A 5 7.227 -1.827 8.870 1.00 0.00 C ATOM 54 CG ARG A 5 6.380 -2.562 9.909 1.00 0.00 C ATOM 55 CD ARG A 5 5.868 -1.564 10.949 1.00 0.00 C ATOM 56 NE ARG A 5 7.064 -1.209 11.762 1.00 0.00 N ATOM 57 CZ ARG A 5 7.002 -0.237 12.633 1.00 0.00 C ATOM 58 NH1 ARG A 5 5.889 0.425 12.799 1.00 0.00 N ATOM 59 NH2 ARG A 5 8.055 0.072 13.338 1.00 0.00 N ATOM 0 H ARG A 5 7.790 -3.382 7.140 1.00 0.00 H new ATOM 0 HA ARG A 5 5.386 -1.822 7.691 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.176 -2.344 8.728 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.460 -0.822 9.221 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.541 -3.060 9.423 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.973 -3.337 10.394 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.439 -0.683 10.473 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.086 -2.005 11.568 1.00 0.00 H new ATOM 0 HE ARG A 5 7.934 -1.726 11.639 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.065 0.184 12.248 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.843 1.183 13.480 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.925 -0.445 13.209 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.009 0.830 14.018 1.00 0.00 H new ATOM 73 N ASP A 6 7.920 -0.238 6.329 1.00 0.00 N ATOM 74 CA ASP A 6 8.236 1.043 5.632 1.00 0.00 C ATOM 75 C ASP A 6 7.486 1.114 4.299 1.00 0.00 C ATOM 76 O ASP A 6 7.087 2.174 3.858 1.00 0.00 O ATOM 77 CB ASP A 6 9.745 1.010 5.393 1.00 0.00 C ATOM 78 CG ASP A 6 10.455 0.501 6.650 1.00 0.00 C ATOM 79 OD1 ASP A 6 9.921 0.699 7.729 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.521 -0.077 6.512 1.00 0.00 O ATOM 0 H ASP A 6 8.682 -0.915 6.363 1.00 0.00 H new ATOM 0 HA ASP A 6 7.938 1.913 6.216 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.975 0.363 4.547 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.105 2.007 5.139 1.00 0.00 H new ATOM 85 N CYS A 7 7.285 -0.003 3.658 1.00 0.00 N ATOM 86 CA CYS A 7 6.556 0.007 2.359 1.00 0.00 C ATOM 87 C CYS A 7 5.103 0.431 2.582 1.00 0.00 C ATOM 88 O CYS A 7 4.622 1.371 1.981 1.00 0.00 O ATOM 89 CB CYS A 7 6.624 -1.434 1.850 1.00 0.00 C ATOM 90 SG CYS A 7 5.472 -1.642 0.470 1.00 0.00 S ATOM 0 H CYS A 7 7.593 -0.922 3.977 1.00 0.00 H new ATOM 0 HA CYS A 7 6.990 0.707 1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.639 -1.670 1.529 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.374 -2.127 2.654 1.00 0.00 H new ATOM 95 N SER A 8 4.401 -0.247 3.448 1.00 0.00 N ATOM 96 CA SER A 8 2.984 0.129 3.711 1.00 0.00 C ATOM 97 C SER A 8 2.914 1.583 4.183 1.00 0.00 C ATOM 98 O SER A 8 2.132 2.370 3.688 1.00 0.00 O ATOM 99 CB SER A 8 2.515 -0.817 4.816 1.00 0.00 C ATOM 100 OG SER A 8 3.630 -1.202 5.609 1.00 0.00 O ATOM 0 H SER A 8 4.747 -1.043 3.984 1.00 0.00 H new ATOM 0 HA SER A 8 2.360 0.047 2.821 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.765 -0.327 5.436 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.042 -1.697 4.381 1.00 0.00 H new ATOM 0 HG SER A 8 3.982 -2.057 5.285 1.00 0.00 H new ATOM 106 N LEU A 9 3.734 1.948 5.132 1.00 0.00 N ATOM 107 CA LEU A 9 3.718 3.354 5.626 1.00 0.00 C ATOM 108 C LEU A 9 3.835 4.317 4.444 1.00 0.00 C ATOM 109 O LEU A 9 3.019 5.199 4.265 1.00 0.00 O ATOM 110 CB LEU A 9 4.941 3.468 6.538 1.00 0.00 C ATOM 111 CG LEU A 9 4.488 3.532 7.996 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.686 3.294 8.915 1.00 0.00 C ATOM 113 CD2 LEU A 9 3.891 4.912 8.284 1.00 0.00 C ATOM 0 H LEU A 9 4.412 1.335 5.585 1.00 0.00 H new ATOM 0 HA LEU A 9 2.797 3.602 6.154 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.600 2.613 6.388 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.514 4.360 6.285 1.00 0.00 H new ATOM 0 HG LEU A 9 3.735 2.764 8.176 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.362 3.340 9.955 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.112 2.312 8.711 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.440 4.061 8.736 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.568 4.959 9.324 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.644 5.679 8.103 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.036 5.082 7.630 1.00 0.00 H new ATOM 125 N ASP A 10 4.840 4.148 3.630 1.00 0.00 N ATOM 126 CA ASP A 10 5.004 5.046 2.454 1.00 0.00 C ATOM 127 C ASP A 10 3.787 4.918 1.535 1.00 0.00 C ATOM 128 O ASP A 10 3.262 5.897 1.043 1.00 0.00 O ATOM 129 CB ASP A 10 6.268 4.553 1.750 1.00 0.00 C ATOM 130 CG ASP A 10 7.073 5.754 1.245 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.665 6.871 1.515 1.00 0.00 O ATOM 132 OD2 ASP A 10 8.084 5.534 0.599 1.00 0.00 O ATOM 0 H ASP A 10 5.554 3.427 3.729 1.00 0.00 H new ATOM 0 HA ASP A 10 5.086 6.096 2.736 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.872 3.960 2.437 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.003 3.903 0.916 1.00 0.00 H new ATOM 137 N CYS A 11 3.329 3.716 1.310 1.00 0.00 N ATOM 138 CA CYS A 11 2.140 3.527 0.432 1.00 0.00 C ATOM 139 C CYS A 11 0.952 4.306 0.997 1.00 0.00 C ATOM 140 O CYS A 11 0.359 5.126 0.327 1.00 0.00 O ATOM 141 CB CYS A 11 1.861 2.022 0.459 1.00 0.00 C ATOM 142 SG CYS A 11 2.720 1.221 -0.919 1.00 0.00 S ATOM 0 H CYS A 11 3.726 2.859 1.695 1.00 0.00 H new ATOM 0 HA CYS A 11 2.308 3.887 -0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.195 1.597 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.789 1.839 0.388 1.00 0.00 H new ATOM 147 N ILE A 12 0.606 4.062 2.233 1.00 0.00 N ATOM 148 CA ILE A 12 -0.537 4.796 2.843 1.00 0.00 C ATOM 149 C ILE A 12 -0.335 6.302 2.663 1.00 0.00 C ATOM 150 O ILE A 12 -1.278 7.059 2.550 1.00 0.00 O ATOM 151 CB ILE A 12 -0.505 4.422 4.326 1.00 0.00 C ATOM 152 CG1 ILE A 12 -1.008 2.987 4.500 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.406 5.376 5.111 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.140 2.264 5.530 1.00 0.00 C ATOM 0 H ILE A 12 1.065 3.387 2.844 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.492 4.540 2.384 1.00 0.00 H new ATOM 0 HB ILE A 12 0.517 4.497 4.699 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.048 2.992 4.825 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.974 2.460 3.546 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.384 5.110 6.168 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.049 6.398 4.986 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.428 5.300 4.739 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.498 1.242 5.654 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.894 2.247 5.186 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.197 2.787 6.485 1.00 0.00 H new ATOM 166 N MET A 13 0.894 6.736 2.630 1.00 0.00 N ATOM 167 CA MET A 13 1.172 8.188 2.453 1.00 0.00 C ATOM 168 C MET A 13 0.966 8.581 0.987 1.00 0.00 C ATOM 169 O MET A 13 0.424 9.626 0.683 1.00 0.00 O ATOM 170 CB MET A 13 2.637 8.360 2.853 1.00 0.00 C ATOM 171 CG MET A 13 2.719 9.153 4.159 1.00 0.00 C ATOM 172 SD MET A 13 4.419 9.118 4.778 1.00 0.00 S ATOM 173 CE MET A 13 4.860 10.814 4.321 1.00 0.00 C ATOM 0 H MET A 13 1.721 6.145 2.718 1.00 0.00 H new ATOM 0 HA MET A 13 0.511 8.816 3.051 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.108 7.385 2.977 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.182 8.880 2.065 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.402 10.183 3.993 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.042 8.727 4.899 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.890 11.014 4.616 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.761 10.938 3.243 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.195 11.512 4.829 1.00 0.00 H new ATOM 183 N LYS A 14 1.392 7.747 0.077 1.00 0.00 N ATOM 184 CA LYS A 14 1.223 8.064 -1.366 1.00 0.00 C ATOM 185 C LYS A 14 -0.210 8.523 -1.645 1.00 0.00 C ATOM 186 O LYS A 14 -0.446 9.394 -2.460 1.00 0.00 O ATOM 187 CB LYS A 14 1.515 6.746 -2.081 1.00 0.00 C ATOM 188 CG LYS A 14 2.972 6.715 -2.556 1.00 0.00 C ATOM 189 CD LYS A 14 3.887 7.353 -1.509 1.00 0.00 C ATOM 190 CE LYS A 14 5.233 6.625 -1.495 1.00 0.00 C ATOM 191 NZ LYS A 14 5.615 6.497 -2.929 1.00 0.00 N ATOM 0 H LYS A 14 1.851 6.858 0.274 1.00 0.00 H new ATOM 0 HA LYS A 14 1.878 8.869 -1.698 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.326 5.909 -1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.844 6.629 -2.932 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.280 5.685 -2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.064 7.248 -3.502 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.035 8.409 -1.735 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.423 7.300 -0.524 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.981 7.188 -0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.149 5.648 -1.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.651 6.465 -3.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.210 5.622 -3.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.251 7.314 -3.460 1.00 0.00 H new ATOM 205 N GLY A 15 -1.171 7.946 -0.975 1.00 0.00 N ATOM 206 CA GLY A 15 -2.583 8.348 -1.200 1.00 0.00 C ATOM 207 C GLY A 15 -3.479 7.107 -1.237 1.00 0.00 C ATOM 208 O GLY A 15 -4.687 7.208 -1.334 1.00 0.00 O ATOM 0 H GLY A 15 -1.035 7.212 -0.280 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.910 9.020 -0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.669 8.897 -2.138 1.00 0.00 H new ATOM 212 N TYR A 16 -2.903 5.937 -1.166 1.00 0.00 N ATOM 213 CA TYR A 16 -3.730 4.698 -1.200 1.00 0.00 C ATOM 214 C TYR A 16 -4.166 4.309 0.216 1.00 0.00 C ATOM 215 O TYR A 16 -4.452 5.154 1.041 1.00 0.00 O ATOM 216 CB TYR A 16 -2.807 3.633 -1.788 1.00 0.00 C ATOM 217 CG TYR A 16 -2.307 4.087 -3.138 1.00 0.00 C ATOM 218 CD1 TYR A 16 -1.168 4.898 -3.226 1.00 0.00 C ATOM 219 CD2 TYR A 16 -2.980 3.697 -4.301 1.00 0.00 C ATOM 220 CE1 TYR A 16 -0.704 5.318 -4.478 1.00 0.00 C ATOM 221 CE2 TYR A 16 -2.517 4.118 -5.553 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.378 4.927 -5.641 1.00 0.00 C ATOM 223 OH TYR A 16 -0.920 5.342 -6.876 1.00 0.00 O ATOM 0 H TYR A 16 -1.897 5.786 -1.086 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.641 4.823 -1.785 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.966 3.456 -1.118 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.341 2.688 -1.886 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.648 5.199 -2.328 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.857 3.071 -4.233 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.174 5.944 -4.547 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.038 3.819 -6.450 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.501 4.982 -7.578 1.00 0.00 H new ATOM 233 N ASN A 17 -4.221 3.036 0.503 1.00 0.00 N ATOM 234 CA ASN A 17 -4.642 2.596 1.863 1.00 0.00 C ATOM 235 C ASN A 17 -3.562 1.713 2.495 1.00 0.00 C ATOM 236 O ASN A 17 -3.294 1.792 3.678 1.00 0.00 O ATOM 237 CB ASN A 17 -5.926 1.796 1.640 1.00 0.00 C ATOM 238 CG ASN A 17 -6.452 1.290 2.983 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.873 2.068 3.817 1.00 0.00 O ATOM 240 ND2 ASN A 17 -6.447 0.008 3.231 1.00 0.00 N ATOM 0 H ASN A 17 -3.993 2.283 -0.146 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.797 3.437 2.538 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.677 2.421 1.156 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.732 0.956 0.973 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.796 -0.340 4.124 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.094 -0.645 2.532 1.00 0.00 H new ATOM 247 N THR A 18 -2.938 0.871 1.715 1.00 0.00 N ATOM 248 CA THR A 18 -1.877 -0.016 2.274 1.00 0.00 C ATOM 249 C THR A 18 -1.090 -0.674 1.137 1.00 0.00 C ATOM 250 O THR A 18 -1.509 -0.670 -0.001 1.00 0.00 O ATOM 251 CB THR A 18 -2.631 -1.072 3.084 1.00 0.00 C ATOM 252 OG1 THR A 18 -1.697 -1.899 3.764 1.00 0.00 O ATOM 253 CG2 THR A 18 -3.482 -1.927 2.146 1.00 0.00 C ATOM 0 H THR A 18 -3.117 0.759 0.717 1.00 0.00 H new ATOM 0 HA THR A 18 -1.159 0.531 2.885 1.00 0.00 H new ATOM 0 HB THR A 18 -3.279 -0.580 3.809 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.178 -2.575 4.285 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.018 -2.679 2.725 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.198 -1.292 1.624 1.00 0.00 H new ATOM 0 HG23 THR A 18 -2.838 -2.421 1.419 1.00 0.00 H new ATOM 261 N GLY A 19 0.050 -1.238 1.436 1.00 0.00 N ATOM 262 CA GLY A 19 0.856 -1.892 0.366 1.00 0.00 C ATOM 263 C GLY A 19 1.825 -2.897 0.991 1.00 0.00 C ATOM 264 O GLY A 19 1.747 -3.208 2.163 1.00 0.00 O ATOM 0 H GLY A 19 0.456 -1.274 2.371 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.198 -2.398 -0.340 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.410 -1.140 -0.196 1.00 0.00 H new ATOM 268 N SER A 20 2.743 -3.407 0.215 1.00 0.00 N ATOM 269 CA SER A 20 3.721 -4.393 0.758 1.00 0.00 C ATOM 270 C SER A 20 4.933 -4.495 -0.172 1.00 0.00 C ATOM 271 O SER A 20 4.953 -3.925 -1.246 1.00 0.00 O ATOM 272 CB SER A 20 2.964 -5.720 0.802 1.00 0.00 C ATOM 273 OG SER A 20 2.612 -6.013 2.147 1.00 0.00 O ATOM 0 H SER A 20 2.858 -3.183 -0.773 1.00 0.00 H new ATOM 0 HA SER A 20 4.096 -4.108 1.741 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.068 -5.662 0.184 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.583 -6.519 0.393 1.00 0.00 H new ATOM 0 HG SER A 20 2.216 -5.218 2.562 1.00 0.00 H new ATOM 279 N CYS A 21 5.944 -5.215 0.229 1.00 0.00 N ATOM 280 CA CYS A 21 7.152 -5.347 -0.635 1.00 0.00 C ATOM 281 C CYS A 21 6.914 -6.397 -1.722 1.00 0.00 C ATOM 282 O CYS A 21 6.401 -7.468 -1.463 1.00 0.00 O ATOM 283 CB CYS A 21 8.267 -5.794 0.309 1.00 0.00 C ATOM 284 SG CYS A 21 9.869 -5.318 -0.386 1.00 0.00 S ATOM 0 H CYS A 21 5.987 -5.717 1.116 1.00 0.00 H new ATOM 0 HA CYS A 21 7.399 -4.415 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.133 -5.337 1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.226 -6.874 0.452 1.00 0.00 H new ATOM 289 N VAL A 22 7.283 -6.099 -2.938 1.00 0.00 N ATOM 290 CA VAL A 22 7.080 -7.078 -4.044 1.00 0.00 C ATOM 291 C VAL A 22 8.426 -7.448 -4.671 1.00 0.00 C ATOM 292 O VAL A 22 9.047 -6.649 -5.343 1.00 0.00 O ATOM 293 CB VAL A 22 6.199 -6.349 -5.059 1.00 0.00 C ATOM 294 CG1 VAL A 22 5.954 -7.256 -6.267 1.00 0.00 C ATOM 295 CG2 VAL A 22 4.860 -5.993 -4.409 1.00 0.00 C ATOM 0 H VAL A 22 7.717 -5.218 -3.214 1.00 0.00 H new ATOM 0 HA VAL A 22 6.623 -8.005 -3.699 1.00 0.00 H new ATOM 0 HB VAL A 22 6.699 -5.437 -5.385 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.326 -6.736 -6.991 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.907 -7.510 -6.730 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.454 -8.168 -5.942 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.231 -5.473 -5.132 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.360 -6.905 -4.083 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.034 -5.347 -3.549 1.00 0.00 H new ATOM 305 N ARG A 23 8.879 -8.652 -4.458 1.00 0.00 N ATOM 306 CA ARG A 23 10.186 -9.071 -5.042 1.00 0.00 C ATOM 307 C ARG A 23 11.317 -8.216 -4.468 1.00 0.00 C ATOM 308 O ARG A 23 12.100 -8.666 -3.654 1.00 0.00 O ATOM 309 CB ARG A 23 10.045 -8.837 -6.547 1.00 0.00 C ATOM 310 CG ARG A 23 9.939 -10.184 -7.265 1.00 0.00 C ATOM 311 CD ARG A 23 10.391 -10.027 -8.719 1.00 0.00 C ATOM 312 NE ARG A 23 9.743 -11.155 -9.447 1.00 0.00 N ATOM 313 CZ ARG A 23 9.825 -11.229 -10.748 1.00 0.00 C ATOM 314 NH1 ARG A 23 10.476 -10.317 -11.419 1.00 0.00 N ATOM 315 NH2 ARG A 23 9.254 -12.218 -11.381 1.00 0.00 N ATOM 0 H ARG A 23 8.402 -9.364 -3.905 1.00 0.00 H new ATOM 0 HA ARG A 23 10.426 -10.110 -4.815 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.160 -8.234 -6.751 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.904 -8.280 -6.921 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.556 -10.927 -6.760 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.912 -10.547 -7.230 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.082 -9.064 -9.127 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.477 -10.075 -8.802 1.00 0.00 H new ATOM 0 HE ARG A 23 9.234 -11.871 -8.928 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.923 -9.543 -10.927 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.538 -10.378 -12.435 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.745 -12.931 -10.859 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.317 -12.277 -12.397 1.00 0.00 H new ATOM 329 N GLY A 24 11.404 -6.985 -4.885 1.00 0.00 N ATOM 330 CA GLY A 24 12.480 -6.096 -4.365 1.00 0.00 C ATOM 331 C GLY A 24 11.987 -4.648 -4.356 1.00 0.00 C ATOM 332 O GLY A 24 12.768 -3.718 -4.292 1.00 0.00 O ATOM 0 H GLY A 24 10.776 -6.555 -5.564 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.763 -6.401 -3.358 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.371 -6.184 -4.987 1.00 0.00 H new ATOM 336 N SER A 25 10.699 -4.448 -4.421 1.00 0.00 N ATOM 337 CA SER A 25 10.162 -3.056 -4.417 1.00 0.00 C ATOM 338 C SER A 25 8.978 -2.946 -3.451 1.00 0.00 C ATOM 339 O SER A 25 8.851 -3.715 -2.519 1.00 0.00 O ATOM 340 CB SER A 25 9.707 -2.804 -5.854 1.00 0.00 C ATOM 341 OG SER A 25 10.178 -1.531 -6.279 1.00 0.00 O ATOM 0 H SER A 25 9.996 -5.185 -4.477 1.00 0.00 H new ATOM 0 HA SER A 25 10.905 -2.328 -4.090 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.090 -3.585 -6.511 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.619 -2.841 -5.915 1.00 0.00 H new ATOM 0 HG SER A 25 9.890 -1.367 -7.201 1.00 0.00 H new ATOM 347 N CYS A 26 8.113 -1.992 -3.665 1.00 0.00 N ATOM 348 CA CYS A 26 6.941 -1.828 -2.758 1.00 0.00 C ATOM 349 C CYS A 26 5.736 -1.298 -3.545 1.00 0.00 C ATOM 350 O CYS A 26 5.818 -0.296 -4.226 1.00 0.00 O ATOM 351 CB CYS A 26 7.397 -0.806 -1.712 1.00 0.00 C ATOM 352 SG CYS A 26 5.960 -0.162 -0.814 1.00 0.00 S ATOM 0 H CYS A 26 8.167 -1.319 -4.429 1.00 0.00 H new ATOM 0 HA CYS A 26 6.631 -2.768 -2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.094 -1.272 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.930 0.011 -2.197 1.00 0.00 H new ATOM 357 N GLN A 27 4.617 -1.965 -3.451 1.00 0.00 N ATOM 358 CA GLN A 27 3.406 -1.499 -4.189 1.00 0.00 C ATOM 359 C GLN A 27 2.353 -0.986 -3.204 1.00 0.00 C ATOM 360 O GLN A 27 2.405 -1.272 -2.022 1.00 0.00 O ATOM 361 CB GLN A 27 2.893 -2.735 -4.929 1.00 0.00 C ATOM 362 CG GLN A 27 3.814 -3.043 -6.111 1.00 0.00 C ATOM 363 CD GLN A 27 3.784 -1.876 -7.101 1.00 0.00 C ATOM 364 OE1 GLN A 27 4.561 -0.949 -6.988 1.00 0.00 O ATOM 365 NE2 GLN A 27 2.913 -1.883 -8.074 1.00 0.00 N ATOM 0 H GLN A 27 4.489 -2.811 -2.896 1.00 0.00 H new ATOM 0 HA GLN A 27 3.628 -0.679 -4.872 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.856 -3.588 -4.251 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.876 -2.564 -5.282 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.832 -3.208 -5.759 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.495 -3.961 -6.605 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.261 -2.661 -8.169 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.885 -1.110 -8.739 1.00 0.00 H new ATOM 374 N CYS A 28 1.398 -0.233 -3.675 1.00 0.00 N ATOM 375 CA CYS A 28 0.346 0.297 -2.761 1.00 0.00 C ATOM 376 C CYS A 28 -1.042 -0.159 -3.221 1.00 0.00 C ATOM 377 O CYS A 28 -1.250 -0.481 -4.374 1.00 0.00 O ATOM 378 CB CYS A 28 0.470 1.816 -2.854 1.00 0.00 C ATOM 379 SG CYS A 28 2.184 2.303 -2.540 1.00 0.00 S ATOM 0 H CYS A 28 1.300 0.039 -4.653 1.00 0.00 H new ATOM 0 HA CYS A 28 0.471 -0.061 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.159 2.157 -3.842 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.192 2.290 -2.130 1.00 0.00 H new ATOM 384 N ARG A 29 -1.991 -0.185 -2.327 1.00 0.00 N ATOM 385 CA ARG A 29 -3.367 -0.618 -2.707 1.00 0.00 C ATOM 386 C ARG A 29 -4.406 0.273 -2.021 1.00 0.00 C ATOM 387 O ARG A 29 -4.151 0.859 -0.988 1.00 0.00 O ATOM 388 CB ARG A 29 -3.483 -2.058 -2.206 1.00 0.00 C ATOM 389 CG ARG A 29 -2.723 -2.991 -3.152 1.00 0.00 C ATOM 390 CD ARG A 29 -2.601 -4.377 -2.514 1.00 0.00 C ATOM 391 NE ARG A 29 -1.136 -4.623 -2.405 1.00 0.00 N ATOM 392 CZ ARG A 29 -0.449 -4.975 -3.458 1.00 0.00 C ATOM 393 NH1 ARG A 29 -1.041 -5.114 -4.615 1.00 0.00 N ATOM 394 NH2 ARG A 29 0.834 -5.189 -3.355 1.00 0.00 N ATOM 0 H ARG A 29 -1.874 0.075 -1.348 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.542 -0.546 -3.780 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.078 -2.137 -1.197 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.531 -2.352 -2.152 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.245 -3.063 -4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.733 -2.587 -3.361 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.080 -4.405 -1.535 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.085 -5.138 -3.127 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.668 -4.516 -1.505 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.044 -4.947 -4.698 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.500 -5.389 -5.435 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.298 -5.081 -2.453 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.373 -5.464 -4.176 1.00 0.00 H new ATOM 408 N ARG A 30 -5.578 0.381 -2.588 1.00 0.00 N ATOM 409 CA ARG A 30 -6.632 1.234 -1.965 1.00 0.00 C ATOM 410 C ARG A 30 -7.657 0.363 -1.234 1.00 0.00 C ATOM 411 O ARG A 30 -7.737 -0.831 -1.447 1.00 0.00 O ATOM 412 CB ARG A 30 -7.289 1.967 -3.135 1.00 0.00 C ATOM 413 CG ARG A 30 -6.282 2.932 -3.764 1.00 0.00 C ATOM 414 CD ARG A 30 -7.006 4.200 -4.224 1.00 0.00 C ATOM 415 NE ARG A 30 -6.034 5.304 -3.988 1.00 0.00 N ATOM 416 CZ ARG A 30 -6.372 6.539 -4.245 1.00 0.00 C ATOM 417 NH1 ARG A 30 -7.562 6.813 -4.709 1.00 0.00 N ATOM 418 NH2 ARG A 30 -5.517 7.504 -4.035 1.00 0.00 N ATOM 0 H ARG A 30 -5.851 -0.084 -3.454 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.222 1.925 -1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.635 1.250 -3.879 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.166 2.514 -2.789 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.506 3.186 -3.042 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.787 2.456 -4.610 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.284 4.137 -5.276 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.926 4.356 -3.660 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.104 5.095 -3.625 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.231 6.061 -4.872 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.822 7.779 -4.908 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.588 7.292 -3.671 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.778 8.469 -4.235 1.00 0.00 H new ATOM 432 N THR A 31 -8.446 0.953 -0.376 1.00 0.00 N ATOM 433 CA THR A 31 -9.467 0.159 0.366 1.00 0.00 C ATOM 434 C THR A 31 -10.814 0.220 -0.360 1.00 0.00 C ATOM 435 O THR A 31 -11.862 0.222 0.254 1.00 0.00 O ATOM 436 CB THR A 31 -9.567 0.826 1.738 1.00 0.00 C ATOM 437 OG1 THR A 31 -10.576 0.182 2.503 1.00 0.00 O ATOM 438 CG2 THR A 31 -9.922 2.304 1.564 1.00 0.00 C ATOM 0 H THR A 31 -8.427 1.949 -0.157 1.00 0.00 H new ATOM 0 HA THR A 31 -9.195 -0.894 0.444 1.00 0.00 H new ATOM 0 HB THR A 31 -8.610 0.743 2.254 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.358 0.012 1.937 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.993 2.779 2.543 1.00 0.00 H new ATOM 0 HG22 THR A 31 -9.148 2.797 0.977 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.879 2.390 1.049 1.00 0.00 H new ATOM 446 N SER A 32 -10.792 0.273 -1.665 1.00 0.00 N ATOM 447 CA SER A 32 -12.071 0.335 -2.430 1.00 0.00 C ATOM 448 C SER A 32 -12.191 -0.875 -3.359 1.00 0.00 C ATOM 449 O SER A 32 -11.586 -0.924 -4.412 1.00 0.00 O ATOM 450 CB SER A 32 -11.984 1.627 -3.240 1.00 0.00 C ATOM 451 OG SER A 32 -10.756 1.649 -3.957 1.00 0.00 O ATOM 0 H SER A 32 -9.945 0.276 -2.234 1.00 0.00 H new ATOM 0 HA SER A 32 -12.944 0.321 -1.778 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.824 1.694 -3.932 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.047 2.490 -2.578 1.00 0.00 H new ATOM 0 HG SER A 32 -10.594 0.768 -4.355 1.00 0.00 H new ATOM 457 N GLY A 33 -12.969 -1.851 -2.980 1.00 0.00 N ATOM 458 CA GLY A 33 -13.127 -3.056 -3.843 1.00 0.00 C ATOM 459 C GLY A 33 -14.246 -2.814 -4.858 1.00 0.00 C ATOM 460 O GLY A 33 -13.932 -2.639 -6.023 1.00 0.00 O ATOM 461 OXT GLY A 33 -15.396 -2.810 -4.454 1.00 0.00 O ATOM 0 H GLY A 33 -13.502 -1.867 -2.111 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.192 -3.271 -4.361 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -13.359 -3.927 -3.230 1.00 0.00 H new TER 465 GLY A 33