USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 500 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -156:sc= 0.594 (180deg=-1.21!) USER MOD Single : A 2 THR OG1 : rot -64:sc= 1.48 USER MOD Single : A 3 HIS : no HE2:sc= -0.651 K(o=-0.65,f=-5.5!) USER MOD Single : A 5 LYS NZ :NH3+ 150:sc= 0.992 (180deg=-0.571) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 64:sc= 0.0178 USER MOD Single : A 13 SER OG : rot 9:sc= 1.23 USER MOD Single : A 17 HIS : no HD1:sc= -0.373 X(o=-0.37,f=-0.1) USER MOD Single : A 19 LYS NZ :NH3+ -121:sc= 1.2 (180deg=-0.699!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.181 K(o=-0.18,f=-2.8!) USER MOD Single : A 30 SER OG : rot 21:sc= 0.484 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= -1.67! USER MOD Single : A 41 GLN : amide:sc= 0.512 K(o=0.51,f=0) USER MOD Single : A 48 THR OG1 : rot 88:sc= 1.34 USER MOD Single : A 49 SER OG : rot 84:sc= 0.199 USER MOD Single : A 54 THR OG1 : rot 79:sc= 1.2 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.480 -0.517 0.581 1.00 0.00 N ATOM 2 CA MET A 1 2.211 -0.311 -0.688 1.00 0.00 C ATOM 3 C MET A 1 1.269 0.193 -1.773 1.00 0.00 C ATOM 4 O MET A 1 1.501 1.240 -2.373 1.00 0.00 O ATOM 5 CB MET A 1 2.876 -1.615 -1.140 1.00 0.00 C ATOM 6 CG MET A 1 3.792 -1.450 -2.345 1.00 0.00 C ATOM 7 SD MET A 1 2.999 -1.920 -3.901 1.00 0.00 S ATOM 8 CE MET A 1 3.267 -3.690 -3.891 1.00 0.00 C ATOM 0 H1 MET A 1 2.145 -0.459 1.378 1.00 0.00 H new ATOM 0 H2 MET A 1 0.751 0.217 0.685 1.00 0.00 H new ATOM 0 H3 MET A 1 1.029 -1.454 0.574 1.00 0.00 H new ATOM 0 HA MET A 1 2.983 0.439 -0.518 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.452 -2.025 -0.310 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.101 -2.343 -1.381 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.118 -0.412 -2.408 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.686 -2.056 -2.201 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.834 -4.129 -4.790 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.337 -3.896 -3.866 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.794 -4.125 -3.011 1.00 0.00 H new ATOM 20 N THR A 2 0.197 -0.549 -2.015 1.00 0.00 N ATOM 21 CA THR A 2 -0.730 -0.210 -3.079 1.00 0.00 C ATOM 22 C THR A 2 -2.072 0.267 -2.537 1.00 0.00 C ATOM 23 O THR A 2 -3.120 -0.297 -2.856 1.00 0.00 O ATOM 24 CB THR A 2 -0.969 -1.408 -4.011 1.00 0.00 C ATOM 25 OG1 THR A 2 -0.032 -2.453 -3.715 1.00 0.00 O ATOM 26 CG2 THR A 2 -0.835 -0.995 -5.467 1.00 0.00 C ATOM 0 H THR A 2 -0.049 -1.387 -1.489 1.00 0.00 H new ATOM 0 HA THR A 2 -0.268 0.603 -3.639 1.00 0.00 H new ATOM 0 HB THR A 2 -1.983 -1.773 -3.847 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.878 -2.139 -3.901 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.008 -1.859 -6.108 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.568 -0.222 -5.695 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.168 -0.607 -5.644 1.00 0.00 H new ATOM 34 N HIS A 3 -2.049 1.301 -1.708 1.00 0.00 N ATOM 35 CA HIS A 3 -3.282 1.916 -1.262 1.00 0.00 C ATOM 36 C HIS A 3 -3.232 3.407 -1.585 1.00 0.00 C ATOM 37 O HIS A 3 -2.379 4.139 -1.082 1.00 0.00 O ATOM 38 CB HIS A 3 -3.546 1.598 0.229 1.00 0.00 C ATOM 39 CG HIS A 3 -3.312 2.712 1.204 1.00 0.00 C ATOM 40 ND1 HIS A 3 -2.086 2.970 1.772 1.00 0.00 N ATOM 41 CD2 HIS A 3 -4.170 3.610 1.744 1.00 0.00 C ATOM 42 CE1 HIS A 3 -2.199 3.975 2.618 1.00 0.00 C ATOM 43 NE2 HIS A 3 -3.451 4.381 2.619 1.00 0.00 N ATOM 0 H HIS A 3 -1.199 1.725 -1.337 1.00 0.00 H new ATOM 0 HA HIS A 3 -4.137 1.500 -1.794 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.580 1.269 0.329 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.915 0.757 0.515 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -1.224 2.463 1.570 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -5.224 3.701 1.526 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.399 4.394 3.210 1.00 0.00 H new ATOM 52 N LEU A 4 -4.112 3.831 -2.473 1.00 0.00 N ATOM 53 CA LEU A 4 -4.078 5.191 -2.990 1.00 0.00 C ATOM 54 C LEU A 4 -5.108 6.062 -2.292 1.00 0.00 C ATOM 55 O LEU A 4 -6.008 5.562 -1.612 1.00 0.00 O ATOM 56 CB LEU A 4 -4.316 5.208 -4.509 1.00 0.00 C ATOM 57 CG LEU A 4 -4.878 3.915 -5.109 1.00 0.00 C ATOM 58 CD1 LEU A 4 -5.946 4.233 -6.143 1.00 0.00 C ATOM 59 CD2 LEU A 4 -3.766 3.079 -5.730 1.00 0.00 C ATOM 0 H LEU A 4 -4.862 3.253 -2.853 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.086 5.596 -2.790 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.002 6.023 -4.741 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.372 5.436 -5.003 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.332 3.334 -4.307 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.336 3.305 -6.561 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.757 4.787 -5.670 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.512 4.836 -6.941 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.188 2.166 -6.150 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.279 3.650 -6.520 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.034 2.822 -4.965 1.00 0.00 H new ATOM 71 N LYS A 5 -4.962 7.364 -2.454 1.00 0.00 N ATOM 72 CA LYS A 5 -5.884 8.317 -1.869 1.00 0.00 C ATOM 73 C LYS A 5 -6.719 8.965 -2.964 1.00 0.00 C ATOM 74 O LYS A 5 -6.183 9.409 -3.982 1.00 0.00 O ATOM 75 CB LYS A 5 -5.116 9.386 -1.092 1.00 0.00 C ATOM 76 CG LYS A 5 -4.698 8.947 0.304 1.00 0.00 C ATOM 77 CD LYS A 5 -4.216 10.126 1.134 1.00 0.00 C ATOM 78 CE LYS A 5 -2.775 10.481 0.813 1.00 0.00 C ATOM 79 NZ LYS A 5 -2.010 10.837 2.036 1.00 0.00 N ATOM 0 H LYS A 5 -4.206 7.788 -2.991 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.546 7.793 -1.180 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.226 9.664 -1.657 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.735 10.279 -1.012 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.540 8.468 0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.905 8.203 0.231 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.855 10.989 0.947 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.305 9.887 2.194 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.295 9.638 0.316 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.753 11.317 0.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.010 10.583 1.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.088 11.860 2.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.396 10.318 2.850 1.00 0.00 H new ATOM 93 N ILE A 6 -8.027 9.000 -2.768 1.00 0.00 N ATOM 94 CA ILE A 6 -8.917 9.611 -3.740 1.00 0.00 C ATOM 95 C ILE A 6 -9.118 11.086 -3.412 1.00 0.00 C ATOM 96 O ILE A 6 -9.209 11.465 -2.245 1.00 0.00 O ATOM 97 CB ILE A 6 -10.287 8.894 -3.803 1.00 0.00 C ATOM 98 CG1 ILE A 6 -10.088 7.374 -3.871 1.00 0.00 C ATOM 99 CG2 ILE A 6 -11.085 9.384 -5.006 1.00 0.00 C ATOM 100 CD1 ILE A 6 -11.332 6.602 -4.271 1.00 0.00 C ATOM 0 H ILE A 6 -8.494 8.614 -1.948 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.448 9.514 -4.719 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.848 9.129 -2.898 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.293 7.154 -4.583 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.751 7.019 -2.897 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.046 8.871 -5.038 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -11.249 10.458 -4.921 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.531 9.173 -5.921 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -11.106 5.536 -4.295 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.125 6.789 -3.547 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.659 6.926 -5.259 1.00 0.00 H new ATOM 112 N THR A 7 -9.169 11.908 -4.445 1.00 0.00 N ATOM 113 CA THR A 7 -9.310 13.348 -4.282 1.00 0.00 C ATOM 114 C THR A 7 -10.441 13.867 -5.154 1.00 0.00 C ATOM 115 O THR A 7 -11.211 14.734 -4.746 1.00 0.00 O ATOM 116 CB THR A 7 -8.004 14.064 -4.659 1.00 0.00 C ATOM 117 OG1 THR A 7 -7.185 13.159 -5.408 1.00 0.00 O ATOM 118 CG2 THR A 7 -7.255 14.527 -3.419 1.00 0.00 C ATOM 0 H THR A 7 -9.114 11.601 -5.416 1.00 0.00 H new ATOM 0 HA THR A 7 -9.538 13.552 -3.236 1.00 0.00 H new ATOM 0 HB THR A 7 -8.242 14.945 -5.256 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.348 13.604 -5.657 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.335 15.030 -3.716 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.880 15.218 -2.853 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.012 13.665 -2.797 1.00 0.00 H new ATOM 126 N GLY A 8 -10.540 13.313 -6.356 1.00 0.00 N ATOM 127 CA GLY A 8 -11.610 13.675 -7.260 1.00 0.00 C ATOM 128 C GLY A 8 -12.911 13.014 -6.875 1.00 0.00 C ATOM 129 O GLY A 8 -13.396 12.139 -7.589 1.00 0.00 O ATOM 0 H GLY A 8 -9.892 12.615 -6.721 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -11.737 14.758 -7.259 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -11.342 13.387 -8.276 1.00 0.00 H new ATOM 133 N MET A 9 -13.426 13.414 -5.710 1.00 0.00 N ATOM 134 CA MET A 9 -14.719 12.961 -5.181 1.00 0.00 C ATOM 135 C MET A 9 -14.561 11.646 -4.422 1.00 0.00 C ATOM 136 O MET A 9 -14.277 10.601 -5.005 1.00 0.00 O ATOM 137 CB MET A 9 -15.776 12.828 -6.285 1.00 0.00 C ATOM 138 CG MET A 9 -16.246 14.162 -6.839 1.00 0.00 C ATOM 139 SD MET A 9 -17.738 14.766 -6.028 1.00 0.00 S ATOM 140 CE MET A 9 -17.610 16.517 -6.376 1.00 0.00 C ATOM 0 H MET A 9 -12.949 14.074 -5.095 1.00 0.00 H new ATOM 0 HA MET A 9 -15.071 13.724 -4.486 1.00 0.00 H new ATOM 0 HB2 MET A 9 -15.366 12.230 -7.099 1.00 0.00 H new ATOM 0 HB3 MET A 9 -16.635 12.285 -5.891 1.00 0.00 H new ATOM 0 HG2 MET A 9 -15.451 14.899 -6.724 1.00 0.00 H new ATOM 0 HG3 MET A 9 -16.434 14.061 -7.908 1.00 0.00 H new ATOM 0 HE1 MET A 9 -18.462 17.038 -5.940 1.00 0.00 H new ATOM 0 HE2 MET A 9 -16.688 16.907 -5.946 1.00 0.00 H new ATOM 0 HE3 MET A 9 -17.602 16.674 -7.455 1.00 0.00 H new ATOM 150 N THR A 10 -14.748 11.716 -3.111 1.00 0.00 N ATOM 151 CA THR A 10 -14.473 10.595 -2.226 1.00 0.00 C ATOM 152 C THR A 10 -15.750 9.926 -1.707 1.00 0.00 C ATOM 153 O THR A 10 -15.706 8.806 -1.201 1.00 0.00 O ATOM 154 CB THR A 10 -13.647 11.084 -1.025 1.00 0.00 C ATOM 155 OG1 THR A 10 -13.773 12.511 -0.901 1.00 0.00 O ATOM 156 CG2 THR A 10 -12.185 10.719 -1.193 1.00 0.00 C ATOM 0 H THR A 10 -15.093 12.549 -2.634 1.00 0.00 H new ATOM 0 HA THR A 10 -13.922 9.855 -2.806 1.00 0.00 H new ATOM 0 HB THR A 10 -14.026 10.600 -0.125 1.00 0.00 H new ATOM 0 HG1 THR A 10 -14.705 12.741 -0.703 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.620 11.075 -0.332 1.00 0.00 H new ATOM 0 HG22 THR A 10 -12.087 9.636 -1.269 1.00 0.00 H new ATOM 0 HG23 THR A 10 -11.796 11.183 -2.099 1.00 0.00 H new ATOM 164 N CYS A 11 -16.874 10.632 -1.821 1.00 0.00 N ATOM 165 CA CYS A 11 -18.166 10.166 -1.302 1.00 0.00 C ATOM 166 C CYS A 11 -18.590 8.797 -1.855 1.00 0.00 C ATOM 167 O CYS A 11 -18.035 8.299 -2.844 1.00 0.00 O ATOM 168 CB CYS A 11 -19.237 11.205 -1.612 1.00 0.00 C ATOM 169 SG CYS A 11 -18.658 12.560 -2.663 1.00 0.00 S ATOM 0 H CYS A 11 -16.918 11.544 -2.275 1.00 0.00 H new ATOM 0 HA CYS A 11 -18.050 10.039 -0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -20.077 10.712 -2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -19.611 11.618 -0.675 1.00 0.00 H new ATOM 174 N ASP A 12 -19.613 8.220 -1.217 1.00 0.00 N ATOM 175 CA ASP A 12 -20.095 6.876 -1.540 1.00 0.00 C ATOM 176 C ASP A 12 -20.859 6.863 -2.861 1.00 0.00 C ATOM 177 O ASP A 12 -22.091 6.866 -2.883 1.00 0.00 O ATOM 178 CB ASP A 12 -20.989 6.350 -0.412 1.00 0.00 C ATOM 179 CG ASP A 12 -21.601 4.989 -0.711 1.00 0.00 C ATOM 180 OD1 ASP A 12 -21.055 4.242 -1.553 1.00 0.00 O ATOM 181 OD2 ASP A 12 -22.637 4.657 -0.095 1.00 0.00 O ATOM 0 H ASP A 12 -20.129 8.672 -0.463 1.00 0.00 H new ATOM 0 HA ASP A 12 -19.227 6.225 -1.645 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -20.403 6.283 0.505 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -21.789 7.067 -0.228 1.00 0.00 H new ATOM 186 N SER A 13 -20.105 6.876 -3.945 1.00 0.00 N ATOM 187 CA SER A 13 -20.635 6.766 -5.299 1.00 0.00 C ATOM 188 C SER A 13 -19.463 6.561 -6.248 1.00 0.00 C ATOM 189 O SER A 13 -19.366 5.547 -6.942 1.00 0.00 O ATOM 190 CB SER A 13 -21.416 8.026 -5.700 1.00 0.00 C ATOM 191 OG SER A 13 -22.676 8.089 -5.051 1.00 0.00 O ATOM 0 H SER A 13 -19.089 6.965 -3.913 1.00 0.00 H new ATOM 0 HA SER A 13 -21.326 5.924 -5.348 1.00 0.00 H new ATOM 0 HB2 SER A 13 -20.832 8.912 -5.449 1.00 0.00 H new ATOM 0 HB3 SER A 13 -21.562 8.036 -6.780 1.00 0.00 H new ATOM 0 HG SER A 13 -22.726 7.390 -4.366 1.00 0.00 H new ATOM 197 N CYS A 14 -18.560 7.530 -6.241 1.00 0.00 N ATOM 198 CA CYS A 14 -17.319 7.436 -6.985 1.00 0.00 C ATOM 199 C CYS A 14 -16.445 6.348 -6.379 1.00 0.00 C ATOM 200 O CYS A 14 -15.866 5.529 -7.095 1.00 0.00 O ATOM 201 CB CYS A 14 -16.609 8.783 -6.951 1.00 0.00 C ATOM 202 SG CYS A 14 -17.714 10.152 -6.538 1.00 0.00 S ATOM 0 H CYS A 14 -18.669 8.400 -5.720 1.00 0.00 H new ATOM 0 HA CYS A 14 -17.524 7.176 -8.023 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -15.800 8.743 -6.221 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -16.153 8.972 -7.923 1.00 0.00 H new ATOM 207 N ALA A 15 -16.393 6.318 -5.049 1.00 0.00 N ATOM 208 CA ALA A 15 -15.695 5.262 -4.322 1.00 0.00 C ATOM 209 C ALA A 15 -16.513 3.970 -4.345 1.00 0.00 C ATOM 210 O ALA A 15 -16.715 3.322 -3.323 1.00 0.00 O ATOM 211 CB ALA A 15 -15.417 5.701 -2.891 1.00 0.00 C ATOM 0 H ALA A 15 -16.830 7.019 -4.450 1.00 0.00 H new ATOM 0 HA ALA A 15 -14.741 5.070 -4.813 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.896 4.904 -2.361 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.796 6.597 -2.899 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -16.359 5.917 -2.387 1.00 0.00 H new ATOM 217 N ALA A 16 -16.963 3.608 -5.535 1.00 0.00 N ATOM 218 CA ALA A 16 -17.765 2.420 -5.755 1.00 0.00 C ATOM 219 C ALA A 16 -17.750 2.088 -7.238 1.00 0.00 C ATOM 220 O ALA A 16 -17.462 0.954 -7.631 1.00 0.00 O ATOM 221 CB ALA A 16 -19.194 2.632 -5.270 1.00 0.00 C ATOM 0 H ALA A 16 -16.778 4.140 -6.386 1.00 0.00 H new ATOM 0 HA ALA A 16 -17.344 1.590 -5.187 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.776 1.727 -5.446 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -19.187 2.857 -4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.643 3.463 -5.813 1.00 0.00 H new ATOM 227 N HIS A 17 -18.034 3.093 -8.061 1.00 0.00 N ATOM 228 CA HIS A 17 -17.919 2.946 -9.507 1.00 0.00 C ATOM 229 C HIS A 17 -16.456 2.788 -9.900 1.00 0.00 C ATOM 230 O HIS A 17 -16.126 2.083 -10.855 1.00 0.00 O ATOM 231 CB HIS A 17 -18.549 4.141 -10.234 1.00 0.00 C ATOM 232 CG HIS A 17 -19.627 3.733 -11.189 1.00 0.00 C ATOM 233 ND1 HIS A 17 -20.727 4.511 -11.468 1.00 0.00 N ATOM 234 CD2 HIS A 17 -19.782 2.597 -11.906 1.00 0.00 C ATOM 235 CE1 HIS A 17 -21.513 3.869 -12.309 1.00 0.00 C ATOM 236 NE2 HIS A 17 -20.964 2.704 -12.595 1.00 0.00 N ATOM 0 H HIS A 17 -18.344 4.014 -7.752 1.00 0.00 H new ATOM 0 HA HIS A 17 -18.463 2.050 -9.807 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -18.963 4.831 -9.499 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -17.773 4.681 -10.777 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -19.101 1.759 -11.932 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -22.451 4.236 -12.699 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -21.353 2.001 -13.223 1.00 0.00 H new ATOM 245 N VAL A 18 -15.584 3.437 -9.136 1.00 0.00 N ATOM 246 CA VAL A 18 -14.150 3.278 -9.311 1.00 0.00 C ATOM 247 C VAL A 18 -13.761 1.846 -8.977 1.00 0.00 C ATOM 248 O VAL A 18 -12.956 1.231 -9.671 1.00 0.00 O ATOM 249 CB VAL A 18 -13.356 4.268 -8.424 1.00 0.00 C ATOM 250 CG1 VAL A 18 -11.936 3.779 -8.171 1.00 0.00 C ATOM 251 CG2 VAL A 18 -13.331 5.645 -9.062 1.00 0.00 C ATOM 0 H VAL A 18 -15.849 4.079 -8.389 1.00 0.00 H new ATOM 0 HA VAL A 18 -13.902 3.497 -10.350 1.00 0.00 H new ATOM 0 HB VAL A 18 -13.863 4.330 -7.461 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.409 4.499 -7.545 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.968 2.814 -7.665 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.413 3.673 -9.121 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.769 6.330 -8.427 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.855 5.584 -10.040 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -14.351 6.011 -9.177 1.00 0.00 H new ATOM 261 N LYS A 19 -14.371 1.313 -7.921 1.00 0.00 N ATOM 262 CA LYS A 19 -14.148 -0.068 -7.526 1.00 0.00 C ATOM 263 C LYS A 19 -14.608 -1.006 -8.634 1.00 0.00 C ATOM 264 O LYS A 19 -13.925 -1.970 -8.965 1.00 0.00 O ATOM 265 CB LYS A 19 -14.898 -0.390 -6.229 1.00 0.00 C ATOM 266 CG LYS A 19 -14.854 -1.856 -5.854 1.00 0.00 C ATOM 267 CD LYS A 19 -16.230 -2.377 -5.497 1.00 0.00 C ATOM 268 CE LYS A 19 -16.171 -3.267 -4.276 1.00 0.00 C ATOM 269 NZ LYS A 19 -16.026 -4.699 -4.640 1.00 0.00 N ATOM 0 H LYS A 19 -15.024 1.821 -7.325 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.081 -0.208 -7.353 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.471 0.198 -5.416 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.938 -0.081 -6.334 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.449 -2.434 -6.685 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.180 -1.997 -5.009 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.903 -1.540 -5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.642 -2.934 -6.338 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.333 -2.966 -3.648 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.077 -3.133 -3.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.827 -5.238 -4.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.012 -4.794 -5.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.138 -5.069 -4.246 1.00 0.00 H new ATOM 283 N GLU A 20 -15.767 -0.698 -9.207 1.00 0.00 N ATOM 284 CA GLU A 20 -16.314 -1.488 -10.302 1.00 0.00 C ATOM 285 C GLU A 20 -15.345 -1.502 -11.479 1.00 0.00 C ATOM 286 O GLU A 20 -14.949 -2.568 -11.961 1.00 0.00 O ATOM 287 CB GLU A 20 -17.664 -0.921 -10.744 1.00 0.00 C ATOM 288 CG GLU A 20 -18.851 -1.559 -10.043 1.00 0.00 C ATOM 289 CD GLU A 20 -20.103 -0.709 -10.129 1.00 0.00 C ATOM 290 OE1 GLU A 20 -20.521 -0.373 -11.259 1.00 0.00 O ATOM 291 OE2 GLU A 20 -20.676 -0.375 -9.066 1.00 0.00 O ATOM 0 H GLU A 20 -16.346 0.095 -8.930 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.459 -2.510 -9.952 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.676 0.153 -10.557 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.771 -1.058 -11.820 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -19.048 -2.536 -10.485 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.602 -1.728 -8.995 1.00 0.00 H new ATOM 298 N ALA A 21 -14.949 -0.310 -11.916 1.00 0.00 N ATOM 299 CA ALA A 21 -13.997 -0.168 -13.011 1.00 0.00 C ATOM 300 C ALA A 21 -12.686 -0.880 -12.692 1.00 0.00 C ATOM 301 O ALA A 21 -12.091 -1.522 -13.558 1.00 0.00 O ATOM 302 CB ALA A 21 -13.747 1.305 -13.296 1.00 0.00 C ATOM 0 H ALA A 21 -15.275 0.574 -11.526 1.00 0.00 H new ATOM 0 HA ALA A 21 -14.423 -0.633 -13.900 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.035 1.401 -14.115 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -14.685 1.786 -13.572 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.342 1.784 -12.405 1.00 0.00 H new ATOM 308 N LEU A 22 -12.253 -0.776 -11.442 1.00 0.00 N ATOM 309 CA LEU A 22 -11.020 -1.412 -10.994 1.00 0.00 C ATOM 310 C LEU A 22 -11.135 -2.931 -11.052 1.00 0.00 C ATOM 311 O LEU A 22 -10.291 -3.598 -11.638 1.00 0.00 O ATOM 312 CB LEU A 22 -10.676 -0.966 -9.572 1.00 0.00 C ATOM 313 CG LEU A 22 -9.491 0.000 -9.449 1.00 0.00 C ATOM 314 CD1 LEU A 22 -9.379 0.892 -10.678 1.00 0.00 C ATOM 315 CD2 LEU A 22 -9.627 0.845 -8.193 1.00 0.00 C ATOM 0 H LEU A 22 -12.742 -0.253 -10.715 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.219 -1.103 -11.666 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.555 -0.491 -9.137 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.463 -1.852 -8.974 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.579 -0.592 -9.379 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.530 1.566 -10.562 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.233 0.274 -11.564 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.293 1.475 -10.789 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.779 1.526 -8.119 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.551 1.421 -8.240 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.648 0.195 -7.318 1.00 0.00 H new ATOM 327 N GLU A 23 -12.190 -3.474 -10.451 1.00 0.00 N ATOM 328 CA GLU A 23 -12.412 -4.912 -10.439 1.00 0.00 C ATOM 329 C GLU A 23 -12.668 -5.444 -11.848 1.00 0.00 C ATOM 330 O GLU A 23 -12.511 -6.639 -12.109 1.00 0.00 O ATOM 331 CB GLU A 23 -13.583 -5.251 -9.520 1.00 0.00 C ATOM 332 CG GLU A 23 -13.146 -5.837 -8.191 1.00 0.00 C ATOM 333 CD GLU A 23 -13.995 -5.375 -7.022 1.00 0.00 C ATOM 334 OE1 GLU A 23 -15.238 -5.317 -7.159 1.00 0.00 O ATOM 335 OE2 GLU A 23 -13.421 -5.079 -5.949 1.00 0.00 O ATOM 0 H GLU A 23 -12.906 -2.935 -9.965 1.00 0.00 H new ATOM 0 HA GLU A 23 -11.511 -5.394 -10.060 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.167 -4.349 -9.338 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -14.240 -5.960 -10.024 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.185 -6.925 -8.251 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -12.107 -5.565 -8.006 1.00 0.00 H new ATOM 342 N LYS A 24 -13.069 -4.552 -12.751 1.00 0.00 N ATOM 343 CA LYS A 24 -13.244 -4.910 -14.154 1.00 0.00 C ATOM 344 C LYS A 24 -11.891 -5.055 -14.851 1.00 0.00 C ATOM 345 O LYS A 24 -11.801 -5.627 -15.937 1.00 0.00 O ATOM 346 CB LYS A 24 -14.090 -3.859 -14.872 1.00 0.00 C ATOM 347 CG LYS A 24 -15.579 -4.139 -14.805 1.00 0.00 C ATOM 348 CD LYS A 24 -16.127 -4.555 -16.156 1.00 0.00 C ATOM 349 CE LYS A 24 -16.839 -3.398 -16.837 1.00 0.00 C ATOM 350 NZ LYS A 24 -17.123 -3.685 -18.264 1.00 0.00 N ATOM 0 H LYS A 24 -13.278 -3.577 -12.535 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.760 -5.869 -14.195 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -13.891 -2.881 -14.433 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.784 -3.808 -15.917 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.770 -4.926 -14.076 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.103 -3.248 -14.457 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.313 -4.908 -16.789 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.818 -5.388 -16.031 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -17.773 -3.190 -16.316 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -16.226 -2.500 -16.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -17.609 -2.871 -18.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.230 -3.859 -18.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -17.730 -4.527 -18.335 1.00 0.00 H new ATOM 364 N VAL A 25 -10.846 -4.527 -14.224 1.00 0.00 N ATOM 365 CA VAL A 25 -9.494 -4.652 -14.749 1.00 0.00 C ATOM 366 C VAL A 25 -8.897 -5.991 -14.325 1.00 0.00 C ATOM 367 O VAL A 25 -8.874 -6.321 -13.138 1.00 0.00 O ATOM 368 CB VAL A 25 -8.582 -3.501 -14.254 1.00 0.00 C ATOM 369 CG1 VAL A 25 -7.147 -3.695 -14.728 1.00 0.00 C ATOM 370 CG2 VAL A 25 -9.116 -2.152 -14.715 1.00 0.00 C ATOM 0 H VAL A 25 -10.911 -4.007 -13.349 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.552 -4.597 -15.836 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.585 -3.520 -13.164 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.530 -2.873 -14.366 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.760 -4.637 -14.340 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.123 -3.714 -15.818 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.460 -1.359 -14.356 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.152 -2.128 -15.804 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.119 -2.002 -14.315 1.00 0.00 H new ATOM 380 N PRO A 26 -8.438 -6.795 -15.291 1.00 0.00 N ATOM 381 CA PRO A 26 -7.810 -8.084 -15.001 1.00 0.00 C ATOM 382 C PRO A 26 -6.505 -7.918 -14.231 1.00 0.00 C ATOM 383 O PRO A 26 -5.668 -7.083 -14.576 1.00 0.00 O ATOM 384 CB PRO A 26 -7.554 -8.687 -16.387 1.00 0.00 C ATOM 385 CG PRO A 26 -7.553 -7.525 -17.322 1.00 0.00 C ATOM 386 CD PRO A 26 -8.503 -6.519 -16.735 1.00 0.00 C ATOM 0 HA PRO A 26 -8.437 -8.714 -14.370 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.602 -9.218 -16.416 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.328 -9.406 -16.653 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -6.552 -7.105 -17.421 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.872 -7.827 -18.320 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -8.199 -5.497 -16.963 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.513 -6.645 -17.124 1.00 0.00 H new ATOM 394 N GLY A 27 -6.339 -8.717 -13.191 1.00 0.00 N ATOM 395 CA GLY A 27 -5.183 -8.586 -12.329 1.00 0.00 C ATOM 396 C GLY A 27 -5.575 -8.001 -10.997 1.00 0.00 C ATOM 397 O GLY A 27 -4.793 -7.993 -10.049 1.00 0.00 O ATOM 0 H GLY A 27 -6.987 -9.458 -12.926 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.721 -9.562 -12.181 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.438 -7.950 -12.806 1.00 0.00 H new ATOM 401 N VAL A 28 -6.798 -7.507 -10.937 1.00 0.00 N ATOM 402 CA VAL A 28 -7.360 -6.971 -9.714 1.00 0.00 C ATOM 403 C VAL A 28 -8.179 -8.043 -9.006 1.00 0.00 C ATOM 404 O VAL A 28 -9.041 -8.675 -9.618 1.00 0.00 O ATOM 405 CB VAL A 28 -8.256 -5.755 -10.017 1.00 0.00 C ATOM 406 CG1 VAL A 28 -8.925 -5.234 -8.751 1.00 0.00 C ATOM 407 CG2 VAL A 28 -7.451 -4.655 -10.693 1.00 0.00 C ATOM 0 H VAL A 28 -7.429 -7.467 -11.737 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.541 -6.653 -9.069 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.042 -6.078 -10.700 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.551 -4.376 -8.997 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.542 -6.020 -8.316 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.162 -4.933 -8.034 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -8.100 -3.804 -10.900 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -6.640 -4.342 -10.036 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.036 -5.030 -11.628 1.00 0.00 H new ATOM 417 N GLN A 29 -7.894 -8.270 -7.731 1.00 0.00 N ATOM 418 CA GLN A 29 -8.659 -9.232 -6.950 1.00 0.00 C ATOM 419 C GLN A 29 -9.769 -8.527 -6.181 1.00 0.00 C ATOM 420 O GLN A 29 -10.915 -8.978 -6.175 1.00 0.00 O ATOM 421 CB GLN A 29 -7.748 -9.996 -5.985 1.00 0.00 C ATOM 422 CG GLN A 29 -7.289 -11.343 -6.522 1.00 0.00 C ATOM 423 CD GLN A 29 -6.089 -11.224 -7.437 1.00 0.00 C ATOM 424 OE1 GLN A 29 -5.046 -10.703 -7.046 1.00 0.00 O ATOM 425 NE2 GLN A 29 -6.228 -11.701 -8.665 1.00 0.00 N ATOM 0 H GLN A 29 -7.145 -7.805 -7.219 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.108 -9.949 -7.637 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.873 -9.385 -5.763 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.276 -10.150 -5.044 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.041 -11.998 -5.687 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.110 -11.813 -7.064 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -7.110 -12.126 -8.950 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.453 -11.643 -9.325 1.00 0.00 H new ATOM 434 N SER A 30 -9.425 -7.416 -5.543 1.00 0.00 N ATOM 435 CA SER A 30 -10.395 -6.644 -4.774 1.00 0.00 C ATOM 436 C SER A 30 -9.971 -5.184 -4.669 1.00 0.00 C ATOM 437 O SER A 30 -8.808 -4.883 -4.399 1.00 0.00 O ATOM 438 CB SER A 30 -10.545 -7.232 -3.368 1.00 0.00 C ATOM 439 OG SER A 30 -11.384 -8.376 -3.371 1.00 0.00 O ATOM 0 H SER A 30 -8.482 -7.028 -5.542 1.00 0.00 H new ATOM 0 HA SER A 30 -11.351 -6.695 -5.294 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.563 -7.500 -2.978 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.959 -6.478 -2.699 1.00 0.00 H new ATOM 0 HG SER A 30 -11.427 -8.748 -4.277 1.00 0.00 H new ATOM 445 N ALA A 31 -10.913 -4.282 -4.895 1.00 0.00 N ATOM 446 CA ALA A 31 -10.672 -2.861 -4.702 1.00 0.00 C ATOM 447 C ALA A 31 -11.383 -2.380 -3.442 1.00 0.00 C ATOM 448 O ALA A 31 -12.541 -1.965 -3.486 1.00 0.00 O ATOM 449 CB ALA A 31 -11.127 -2.072 -5.920 1.00 0.00 C ATOM 0 H ALA A 31 -11.855 -4.510 -5.213 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.602 -2.697 -4.579 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -10.939 -1.011 -5.757 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.575 -2.408 -6.798 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.194 -2.231 -6.079 1.00 0.00 H new ATOM 455 N LEU A 32 -10.684 -2.448 -2.319 1.00 0.00 N ATOM 456 CA LEU A 32 -11.261 -2.096 -1.030 1.00 0.00 C ATOM 457 C LEU A 32 -11.257 -0.584 -0.827 1.00 0.00 C ATOM 458 O LEU A 32 -10.397 -0.032 -0.131 1.00 0.00 O ATOM 459 CB LEU A 32 -10.501 -2.788 0.104 1.00 0.00 C ATOM 460 CG LEU A 32 -10.787 -4.280 0.257 1.00 0.00 C ATOM 461 CD1 LEU A 32 -9.488 -5.070 0.274 1.00 0.00 C ATOM 462 CD2 LEU A 32 -11.590 -4.540 1.522 1.00 0.00 C ATOM 0 H LEU A 32 -9.709 -2.746 -2.275 1.00 0.00 H new ATOM 0 HA LEU A 32 -12.295 -2.439 -1.017 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.432 -2.653 -0.060 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.745 -2.289 1.042 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.378 -4.610 -0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -9.709 -6.132 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.950 -4.906 -0.660 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -8.872 -4.739 1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.785 -5.608 1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -11.025 -4.197 2.389 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.536 -4.001 1.469 1.00 0.00 H new ATOM 474 N VAL A 33 -12.214 0.077 -1.453 1.00 0.00 N ATOM 475 CA VAL A 33 -12.368 1.516 -1.323 1.00 0.00 C ATOM 476 C VAL A 33 -13.176 1.863 -0.077 1.00 0.00 C ATOM 477 O VAL A 33 -14.148 1.183 0.253 1.00 0.00 O ATOM 478 CB VAL A 33 -13.061 2.130 -2.557 1.00 0.00 C ATOM 479 CG1 VAL A 33 -12.061 2.373 -3.674 1.00 0.00 C ATOM 480 CG2 VAL A 33 -14.196 1.238 -3.040 1.00 0.00 C ATOM 0 H VAL A 33 -12.903 -0.364 -2.062 1.00 0.00 H new ATOM 0 HA VAL A 33 -11.365 1.935 -1.240 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.483 3.091 -2.262 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -12.573 2.806 -4.533 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.289 3.060 -3.328 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -11.602 1.428 -3.964 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -14.670 1.691 -3.911 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -13.800 0.259 -3.311 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -14.933 1.124 -2.245 1.00 0.00 H new ATOM 490 N SER A 34 -12.756 2.905 0.621 1.00 0.00 N ATOM 491 CA SER A 34 -13.460 3.371 1.805 1.00 0.00 C ATOM 492 C SER A 34 -13.834 4.843 1.652 1.00 0.00 C ATOM 493 O SER A 34 -12.968 5.719 1.686 1.00 0.00 O ATOM 494 CB SER A 34 -12.588 3.163 3.045 1.00 0.00 C ATOM 495 OG SER A 34 -11.574 2.207 2.790 1.00 0.00 O ATOM 0 H SER A 34 -11.925 3.448 0.386 1.00 0.00 H new ATOM 0 HA SER A 34 -14.378 2.795 1.923 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.136 4.110 3.341 1.00 0.00 H new ATOM 0 HB3 SER A 34 -13.206 2.831 3.879 1.00 0.00 H new ATOM 0 HG SER A 34 -11.026 2.089 3.594 1.00 0.00 H new ATOM 501 N TYR A 35 -15.124 5.108 1.481 1.00 0.00 N ATOM 502 CA TYR A 35 -15.610 6.470 1.247 1.00 0.00 C ATOM 503 C TYR A 35 -15.445 7.383 2.473 1.00 0.00 C ATOM 504 O TYR A 35 -15.008 8.522 2.321 1.00 0.00 O ATOM 505 CB TYR A 35 -17.071 6.480 0.769 1.00 0.00 C ATOM 506 CG TYR A 35 -17.736 5.119 0.723 1.00 0.00 C ATOM 507 CD1 TYR A 35 -17.485 4.239 -0.323 1.00 0.00 C ATOM 508 CD2 TYR A 35 -18.625 4.722 1.714 1.00 0.00 C ATOM 509 CE1 TYR A 35 -18.101 3.004 -0.379 1.00 0.00 C ATOM 510 CE2 TYR A 35 -19.242 3.486 1.665 1.00 0.00 C ATOM 511 CZ TYR A 35 -18.978 2.631 0.616 1.00 0.00 C ATOM 512 OH TYR A 35 -19.600 1.403 0.558 1.00 0.00 O ATOM 0 H TYR A 35 -15.857 4.399 1.499 1.00 0.00 H new ATOM 0 HA TYR A 35 -14.982 6.875 0.453 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -17.649 7.129 1.427 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -17.109 6.921 -0.227 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -16.797 4.525 -1.105 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -18.837 5.390 2.536 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -17.896 2.333 -1.200 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -19.928 3.191 2.445 1.00 0.00 H new ATOM 0 HH TYR A 35 -20.185 1.296 1.337 1.00 0.00 H new ATOM 522 N PRO A 36 -15.774 6.926 3.711 1.00 0.00 N ATOM 523 CA PRO A 36 -15.625 7.762 4.916 1.00 0.00 C ATOM 524 C PRO A 36 -14.162 7.987 5.310 1.00 0.00 C ATOM 525 O PRO A 36 -13.869 8.488 6.395 1.00 0.00 O ATOM 526 CB PRO A 36 -16.348 6.960 6.001 1.00 0.00 C ATOM 527 CG PRO A 36 -16.268 5.547 5.543 1.00 0.00 C ATOM 528 CD PRO A 36 -16.333 5.597 4.042 1.00 0.00 C ATOM 0 HA PRO A 36 -16.029 8.762 4.759 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -15.871 7.089 6.973 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -17.383 7.283 6.109 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.342 5.079 5.879 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -17.089 4.957 5.950 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.752 4.794 3.589 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -17.356 5.492 3.682 1.00 0.00 H new ATOM 536 N LYS A 37 -13.250 7.610 4.426 1.00 0.00 N ATOM 537 CA LYS A 37 -11.826 7.793 4.665 1.00 0.00 C ATOM 538 C LYS A 37 -11.150 8.365 3.428 1.00 0.00 C ATOM 539 O LYS A 37 -10.191 9.128 3.528 1.00 0.00 O ATOM 540 CB LYS A 37 -11.175 6.466 5.047 1.00 0.00 C ATOM 541 CG LYS A 37 -10.652 6.438 6.471 1.00 0.00 C ATOM 542 CD LYS A 37 -11.480 5.509 7.342 1.00 0.00 C ATOM 543 CE LYS A 37 -10.693 5.021 8.549 1.00 0.00 C ATOM 544 NZ LYS A 37 -11.587 4.523 9.626 1.00 0.00 N ATOM 0 H LYS A 37 -13.473 7.173 3.532 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.704 8.495 5.490 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.901 5.664 4.919 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.352 6.263 4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.612 6.112 6.473 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.671 7.445 6.888 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.377 6.029 7.678 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.809 4.654 6.752 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.014 4.225 8.243 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.077 5.834 8.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.014 4.199 10.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.218 5.290 9.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.156 3.731 9.266 1.00 0.00 H new ATOM 558 N GLY A 38 -11.659 7.989 2.264 1.00 0.00 N ATOM 559 CA GLY A 38 -11.118 8.485 1.018 1.00 0.00 C ATOM 560 C GLY A 38 -9.926 7.679 0.552 1.00 0.00 C ATOM 561 O GLY A 38 -9.066 8.185 -0.173 1.00 0.00 O ATOM 0 H GLY A 38 -12.443 7.344 2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.893 8.460 0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.824 9.527 1.141 1.00 0.00 H new ATOM 565 N THR A 39 -9.883 6.421 0.961 1.00 0.00 N ATOM 566 CA THR A 39 -8.751 5.565 0.668 1.00 0.00 C ATOM 567 C THR A 39 -9.147 4.386 -0.212 1.00 0.00 C ATOM 568 O THR A 39 -10.219 3.800 -0.047 1.00 0.00 O ATOM 569 CB THR A 39 -8.129 5.040 1.971 1.00 0.00 C ATOM 570 OG1 THR A 39 -9.063 5.198 3.047 1.00 0.00 O ATOM 571 CG2 THR A 39 -6.851 5.794 2.292 1.00 0.00 C ATOM 0 H THR A 39 -10.624 5.971 1.499 1.00 0.00 H new ATOM 0 HA THR A 39 -8.022 6.167 0.126 1.00 0.00 H new ATOM 0 HB THR A 39 -7.890 3.984 1.844 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.666 4.861 3.877 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.424 5.409 3.218 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.136 5.661 1.480 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.074 6.855 2.409 1.00 0.00 H new ATOM 579 N ALA A 40 -8.283 4.054 -1.156 1.00 0.00 N ATOM 580 CA ALA A 40 -8.506 2.918 -2.034 1.00 0.00 C ATOM 581 C ALA A 40 -7.440 1.851 -1.811 1.00 0.00 C ATOM 582 O ALA A 40 -6.307 1.987 -2.274 1.00 0.00 O ATOM 583 CB ALA A 40 -8.516 3.366 -3.485 1.00 0.00 C ATOM 0 H ALA A 40 -7.415 4.559 -1.335 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.478 2.485 -1.799 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.684 2.504 -4.131 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.314 4.093 -3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.557 3.823 -3.731 1.00 0.00 H new ATOM 589 N GLN A 41 -7.800 0.801 -1.088 1.00 0.00 N ATOM 590 CA GLN A 41 -6.881 -0.300 -0.830 1.00 0.00 C ATOM 591 C GLN A 41 -7.016 -1.350 -1.921 1.00 0.00 C ATOM 592 O GLN A 41 -7.941 -2.162 -1.908 1.00 0.00 O ATOM 593 CB GLN A 41 -7.158 -0.917 0.541 1.00 0.00 C ATOM 594 CG GLN A 41 -7.196 0.102 1.668 1.00 0.00 C ATOM 595 CD GLN A 41 -8.032 -0.356 2.844 1.00 0.00 C ATOM 596 OE1 GLN A 41 -7.502 -0.676 3.909 1.00 0.00 O ATOM 597 NE2 GLN A 41 -9.345 -0.395 2.661 1.00 0.00 N ATOM 0 H GLN A 41 -8.723 0.687 -0.669 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.861 0.084 -0.832 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -8.111 -1.445 0.507 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -6.390 -1.659 0.759 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -6.179 0.301 2.006 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -7.595 1.042 1.288 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -9.743 -0.121 1.763 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -9.957 -0.699 3.419 1.00 0.00 H new ATOM 606 N LEU A 42 -6.101 -1.325 -2.872 1.00 0.00 N ATOM 607 CA LEU A 42 -6.195 -2.195 -4.029 1.00 0.00 C ATOM 608 C LEU A 42 -5.442 -3.498 -3.811 1.00 0.00 C ATOM 609 O LEU A 42 -4.230 -3.503 -3.597 1.00 0.00 O ATOM 610 CB LEU A 42 -5.663 -1.483 -5.271 1.00 0.00 C ATOM 611 CG LEU A 42 -6.737 -0.859 -6.159 1.00 0.00 C ATOM 612 CD1 LEU A 42 -6.163 0.308 -6.948 1.00 0.00 C ATOM 613 CD2 LEU A 42 -7.326 -1.907 -7.093 1.00 0.00 C ATOM 0 H LEU A 42 -5.285 -0.713 -2.866 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.247 -2.437 -4.177 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.972 -0.701 -4.957 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.090 -2.196 -5.864 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.537 -0.479 -5.524 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.942 0.741 -7.576 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.790 1.065 -6.258 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.345 -0.045 -7.576 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.090 -1.447 -7.720 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.537 -2.317 -7.724 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.773 -2.709 -6.505 1.00 0.00 H new ATOM 625 N ALA A 43 -6.173 -4.597 -3.865 1.00 0.00 N ATOM 626 CA ALA A 43 -5.580 -5.917 -3.796 1.00 0.00 C ATOM 627 C ALA A 43 -5.368 -6.443 -5.206 1.00 0.00 C ATOM 628 O ALA A 43 -6.178 -7.208 -5.734 1.00 0.00 O ATOM 629 CB ALA A 43 -6.464 -6.859 -2.991 1.00 0.00 C ATOM 0 H ALA A 43 -7.189 -4.598 -3.957 1.00 0.00 H new ATOM 0 HA ALA A 43 -4.616 -5.856 -3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.002 -7.845 -2.950 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.582 -6.471 -1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.442 -6.936 -3.466 1.00 0.00 H new ATOM 635 N ILE A 44 -4.300 -5.975 -5.826 1.00 0.00 N ATOM 636 CA ILE A 44 -3.968 -6.353 -7.192 1.00 0.00 C ATOM 637 C ILE A 44 -2.868 -7.407 -7.214 1.00 0.00 C ATOM 638 O ILE A 44 -2.200 -7.643 -6.207 1.00 0.00 O ATOM 639 CB ILE A 44 -3.498 -5.131 -8.014 1.00 0.00 C ATOM 640 CG1 ILE A 44 -2.614 -4.215 -7.163 1.00 0.00 C ATOM 641 CG2 ILE A 44 -4.691 -4.358 -8.553 1.00 0.00 C ATOM 642 CD1 ILE A 44 -1.164 -4.194 -7.600 1.00 0.00 C ATOM 0 H ILE A 44 -3.639 -5.325 -5.401 1.00 0.00 H new ATOM 0 HA ILE A 44 -4.875 -6.760 -7.638 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.910 -5.495 -8.857 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.011 -3.201 -7.203 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -2.667 -4.537 -6.123 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -4.340 -3.502 -9.129 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -5.286 -5.008 -9.195 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -5.304 -4.010 -7.722 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.598 -3.524 -6.952 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.749 -5.200 -7.533 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.099 -3.843 -8.630 1.00 0.00 H new ATOM 654 N VAL A 45 -2.700 -8.050 -8.356 1.00 0.00 N ATOM 655 CA VAL A 45 -1.598 -8.973 -8.558 1.00 0.00 C ATOM 656 C VAL A 45 -0.305 -8.191 -8.762 1.00 0.00 C ATOM 657 O VAL A 45 -0.270 -7.248 -9.554 1.00 0.00 O ATOM 658 CB VAL A 45 -1.845 -9.889 -9.777 1.00 0.00 C ATOM 659 CG1 VAL A 45 -0.595 -10.678 -10.137 1.00 0.00 C ATOM 660 CG2 VAL A 45 -3.010 -10.830 -9.519 1.00 0.00 C ATOM 0 H VAL A 45 -3.317 -7.949 -9.162 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.518 -9.602 -7.671 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.097 -9.250 -10.624 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.801 -11.313 -10.999 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.213 -9.988 -10.380 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.300 -11.299 -9.291 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.165 -11.465 -10.391 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.790 -11.452 -8.652 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.912 -10.249 -9.329 1.00 0.00 H new ATOM 670 N PRO A 46 0.755 -8.539 -8.015 1.00 0.00 N ATOM 671 CA PRO A 46 2.084 -7.953 -8.207 1.00 0.00 C ATOM 672 C PRO A 46 2.492 -7.965 -9.677 1.00 0.00 C ATOM 673 O PRO A 46 2.380 -8.984 -10.356 1.00 0.00 O ATOM 674 CB PRO A 46 2.990 -8.864 -7.381 1.00 0.00 C ATOM 675 CG PRO A 46 2.106 -9.373 -6.299 1.00 0.00 C ATOM 676 CD PRO A 46 0.742 -9.522 -6.916 1.00 0.00 C ATOM 0 HA PRO A 46 2.132 -6.907 -7.903 1.00 0.00 H new ATOM 0 HB2 PRO A 46 3.392 -9.679 -7.984 1.00 0.00 H new ATOM 0 HB3 PRO A 46 3.842 -8.317 -6.976 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.468 -10.327 -5.916 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.080 -8.681 -5.458 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.576 -10.534 -7.284 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.050 -9.311 -6.197 1.00 0.00 H new ATOM 684 N GLY A 47 2.958 -6.829 -10.158 1.00 0.00 N ATOM 685 CA GLY A 47 3.240 -6.678 -11.569 1.00 0.00 C ATOM 686 C GLY A 47 2.398 -5.578 -12.170 1.00 0.00 C ATOM 687 O GLY A 47 2.854 -4.834 -13.038 1.00 0.00 O ATOM 0 H GLY A 47 3.148 -6.001 -9.594 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.297 -6.452 -11.711 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.043 -7.617 -12.086 1.00 0.00 H new ATOM 691 N THR A 48 1.162 -5.472 -11.700 1.00 0.00 N ATOM 692 CA THR A 48 0.287 -4.387 -12.099 1.00 0.00 C ATOM 693 C THR A 48 0.723 -3.094 -11.431 1.00 0.00 C ATOM 694 O THR A 48 0.696 -2.972 -10.205 1.00 0.00 O ATOM 695 CB THR A 48 -1.183 -4.690 -11.743 1.00 0.00 C ATOM 696 OG1 THR A 48 -1.381 -6.110 -11.654 1.00 0.00 O ATOM 697 CG2 THR A 48 -2.123 -4.108 -12.787 1.00 0.00 C ATOM 0 H THR A 48 0.745 -6.129 -11.040 1.00 0.00 H new ATOM 0 HA THR A 48 0.359 -4.280 -13.181 1.00 0.00 H new ATOM 0 HB THR A 48 -1.405 -4.229 -10.780 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.185 -6.411 -10.742 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.154 -4.334 -12.515 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.989 -3.027 -12.835 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.901 -4.545 -13.761 1.00 0.00 H new ATOM 705 N SER A 49 1.150 -2.147 -12.249 1.00 0.00 N ATOM 706 CA SER A 49 1.688 -0.898 -11.759 1.00 0.00 C ATOM 707 C SER A 49 0.631 -0.088 -11.008 1.00 0.00 C ATOM 708 O SER A 49 -0.477 0.117 -11.504 1.00 0.00 O ATOM 709 CB SER A 49 2.242 -0.099 -12.937 1.00 0.00 C ATOM 710 OG SER A 49 2.172 -0.861 -14.134 1.00 0.00 O ATOM 0 H SER A 49 1.132 -2.225 -13.266 1.00 0.00 H new ATOM 0 HA SER A 49 2.489 -1.114 -11.052 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.677 0.826 -13.054 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.276 0.183 -12.738 1.00 0.00 H new ATOM 0 HG SER A 49 1.278 -0.774 -14.525 1.00 0.00 H new ATOM 716 N PRO A 50 0.952 0.369 -9.788 1.00 0.00 N ATOM 717 CA PRO A 50 0.038 1.186 -8.986 1.00 0.00 C ATOM 718 C PRO A 50 -0.353 2.473 -9.695 1.00 0.00 C ATOM 719 O PRO A 50 -1.506 2.908 -9.628 1.00 0.00 O ATOM 720 CB PRO A 50 0.834 1.494 -7.714 1.00 0.00 C ATOM 721 CG PRO A 50 1.881 0.435 -7.651 1.00 0.00 C ATOM 722 CD PRO A 50 2.216 0.105 -9.079 1.00 0.00 C ATOM 0 HA PRO A 50 -0.901 0.667 -8.792 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.279 2.488 -7.758 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.194 1.470 -6.832 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.762 0.787 -7.114 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.516 -0.445 -7.122 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.028 0.727 -9.457 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.531 -0.933 -9.190 1.00 0.00 H new ATOM 730 N ASP A 51 0.603 3.064 -10.395 1.00 0.00 N ATOM 731 CA ASP A 51 0.356 4.282 -11.152 1.00 0.00 C ATOM 732 C ASP A 51 -0.605 4.007 -12.303 1.00 0.00 C ATOM 733 O ASP A 51 -1.276 4.910 -12.793 1.00 0.00 O ATOM 734 CB ASP A 51 1.674 4.850 -11.679 1.00 0.00 C ATOM 735 CG ASP A 51 1.490 6.093 -12.525 1.00 0.00 C ATOM 736 OD1 ASP A 51 1.173 7.163 -11.959 1.00 0.00 O ATOM 737 OD2 ASP A 51 1.679 6.009 -13.759 1.00 0.00 O ATOM 0 H ASP A 51 1.561 2.718 -10.455 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.102 5.018 -10.491 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.324 5.084 -10.836 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.181 4.087 -12.270 1.00 0.00 H new ATOM 742 N ALA A 52 -0.699 2.742 -12.701 1.00 0.00 N ATOM 743 CA ALA A 52 -1.577 2.356 -13.801 1.00 0.00 C ATOM 744 C ALA A 52 -3.023 2.336 -13.333 1.00 0.00 C ATOM 745 O ALA A 52 -3.933 2.738 -14.057 1.00 0.00 O ATOM 746 CB ALA A 52 -1.180 1.001 -14.366 1.00 0.00 C ATOM 0 H ALA A 52 -0.181 1.970 -12.281 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.475 3.094 -14.597 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.850 0.737 -15.184 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.156 1.047 -14.736 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.249 0.246 -13.583 1.00 0.00 H new ATOM 752 N LEU A 53 -3.223 1.880 -12.106 1.00 0.00 N ATOM 753 CA LEU A 53 -4.548 1.841 -11.511 1.00 0.00 C ATOM 754 C LEU A 53 -4.994 3.254 -11.173 1.00 0.00 C ATOM 755 O LEU A 53 -6.140 3.640 -11.409 1.00 0.00 O ATOM 756 CB LEU A 53 -4.545 0.972 -10.261 1.00 0.00 C ATOM 757 CG LEU A 53 -4.379 -0.524 -10.519 1.00 0.00 C ATOM 758 CD1 LEU A 53 -3.333 -1.110 -9.586 1.00 0.00 C ATOM 759 CD2 LEU A 53 -5.709 -1.242 -10.353 1.00 0.00 C ATOM 0 H LEU A 53 -2.480 1.530 -11.501 1.00 0.00 H new ATOM 0 HA LEU A 53 -5.247 1.406 -12.225 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.739 1.305 -9.607 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -5.479 1.132 -9.723 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.040 -0.664 -11.545 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.227 -2.177 -9.783 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.377 -0.613 -9.753 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -3.643 -0.961 -8.552 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -5.573 -2.307 -10.540 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -6.077 -1.096 -9.337 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -6.432 -0.838 -11.062 1.00 0.00 H new ATOM 771 N THR A 54 -4.057 4.028 -10.639 1.00 0.00 N ATOM 772 CA THR A 54 -4.288 5.437 -10.371 1.00 0.00 C ATOM 773 C THR A 54 -4.647 6.164 -11.669 1.00 0.00 C ATOM 774 O THR A 54 -5.552 6.999 -11.698 1.00 0.00 O ATOM 775 CB THR A 54 -3.041 6.086 -9.737 1.00 0.00 C ATOM 776 OG1 THR A 54 -2.499 5.233 -8.713 1.00 0.00 O ATOM 777 CG2 THR A 54 -3.381 7.442 -9.140 1.00 0.00 C ATOM 0 H THR A 54 -3.126 3.699 -10.383 1.00 0.00 H new ATOM 0 HA THR A 54 -5.117 5.521 -9.668 1.00 0.00 H new ATOM 0 HB THR A 54 -2.298 6.224 -10.523 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.979 4.513 -9.128 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.486 7.880 -8.699 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.759 8.100 -9.923 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.143 7.320 -8.370 1.00 0.00 H new ATOM 785 N ALA A 55 -3.947 5.814 -12.745 1.00 0.00 N ATOM 786 CA ALA A 55 -4.220 6.377 -14.062 1.00 0.00 C ATOM 787 C ALA A 55 -5.592 5.945 -14.558 1.00 0.00 C ATOM 788 O ALA A 55 -6.300 6.717 -15.200 1.00 0.00 O ATOM 789 CB ALA A 55 -3.144 5.962 -15.054 1.00 0.00 C ATOM 0 H ALA A 55 -3.182 5.139 -12.729 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.212 7.464 -13.976 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.365 6.392 -16.031 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.174 6.321 -14.710 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -3.121 4.875 -15.132 1.00 0.00 H new ATOM 795 N ALA A 56 -5.964 4.708 -14.248 1.00 0.00 N ATOM 796 CA ALA A 56 -7.282 4.194 -14.607 1.00 0.00 C ATOM 797 C ALA A 56 -8.375 4.983 -13.894 1.00 0.00 C ATOM 798 O ALA A 56 -9.414 5.284 -14.480 1.00 0.00 O ATOM 799 CB ALA A 56 -7.393 2.711 -14.276 1.00 0.00 C ATOM 0 H ALA A 56 -5.373 4.043 -13.750 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.413 4.314 -15.682 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.384 2.350 -14.552 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -6.637 2.157 -14.832 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -7.238 2.564 -13.207 1.00 0.00 H new ATOM 805 N VAL A 57 -8.123 5.328 -12.637 1.00 0.00 N ATOM 806 CA VAL A 57 -9.047 6.143 -11.863 1.00 0.00 C ATOM 807 C VAL A 57 -9.065 7.567 -12.407 1.00 0.00 C ATOM 808 O VAL A 57 -10.120 8.195 -12.503 1.00 0.00 O ATOM 809 CB VAL A 57 -8.671 6.170 -10.364 1.00 0.00 C ATOM 810 CG1 VAL A 57 -9.624 7.058 -9.576 1.00 0.00 C ATOM 811 CG2 VAL A 57 -8.660 4.764 -9.788 1.00 0.00 C ATOM 0 H VAL A 57 -7.281 5.053 -12.131 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.037 5.696 -11.956 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.668 6.588 -10.279 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.336 7.058 -8.525 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.579 8.075 -9.965 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.641 6.677 -9.673 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -8.393 4.805 -8.732 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.649 4.319 -9.895 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.930 4.157 -10.323 1.00 0.00 H new ATOM 821 N ALA A 58 -7.889 8.064 -12.775 1.00 0.00 N ATOM 822 CA ALA A 58 -7.779 9.391 -13.369 1.00 0.00 C ATOM 823 C ALA A 58 -8.507 9.437 -14.709 1.00 0.00 C ATOM 824 O ALA A 58 -9.218 10.396 -15.016 1.00 0.00 O ATOM 825 CB ALA A 58 -6.317 9.775 -13.541 1.00 0.00 C ATOM 0 H ALA A 58 -7.002 7.570 -12.673 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.248 10.111 -12.699 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.252 10.768 -13.986 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -5.825 9.780 -12.568 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.825 9.053 -14.193 1.00 0.00 H new ATOM 831 N GLY A 59 -8.333 8.384 -15.500 1.00 0.00 N ATOM 832 CA GLY A 59 -9.017 8.276 -16.774 1.00 0.00 C ATOM 833 C GLY A 59 -10.497 8.002 -16.608 1.00 0.00 C ATOM 834 O GLY A 59 -11.277 8.180 -17.543 1.00 0.00 O ATOM 0 H GLY A 59 -7.724 7.596 -15.278 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.881 9.200 -17.337 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.565 7.476 -17.360 1.00 0.00 H new ATOM 838 N LEU A 60 -10.885 7.557 -15.415 1.00 0.00 N ATOM 839 CA LEU A 60 -12.295 7.347 -15.100 1.00 0.00 C ATOM 840 C LEU A 60 -13.005 8.680 -14.873 1.00 0.00 C ATOM 841 O LEU A 60 -14.222 8.725 -14.696 1.00 0.00 O ATOM 842 CB LEU A 60 -12.442 6.459 -13.867 1.00 0.00 C ATOM 843 CG LEU A 60 -13.177 5.138 -14.097 1.00 0.00 C ATOM 844 CD1 LEU A 60 -14.661 5.378 -14.320 1.00 0.00 C ATOM 845 CD2 LEU A 60 -12.577 4.383 -15.272 1.00 0.00 C ATOM 0 H LEU A 60 -10.244 7.336 -14.653 1.00 0.00 H new ATOM 0 HA LEU A 60 -12.760 6.848 -15.950 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.448 6.240 -13.477 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.970 7.020 -13.096 1.00 0.00 H new ATOM 0 HG LEU A 60 -13.059 4.527 -13.202 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.164 4.424 -14.481 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -15.086 5.868 -13.444 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.799 6.014 -15.195 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -13.116 3.447 -15.416 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -12.657 4.990 -16.174 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -11.527 4.170 -15.070 1.00 0.00 H new ATOM 857 N GLY A 61 -12.240 9.765 -14.870 1.00 0.00 N ATOM 858 CA GLY A 61 -12.821 11.082 -14.698 1.00 0.00 C ATOM 859 C GLY A 61 -12.630 11.607 -13.294 1.00 0.00 C ATOM 860 O GLY A 61 -12.958 12.755 -12.997 1.00 0.00 O ATOM 0 H GLY A 61 -11.226 9.756 -14.984 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -12.368 11.774 -15.408 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -13.886 11.041 -14.928 1.00 0.00 H new ATOM 864 N TYR A 62 -12.093 10.762 -12.430 1.00 0.00 N ATOM 865 CA TYR A 62 -11.847 11.136 -11.048 1.00 0.00 C ATOM 866 C TYR A 62 -10.365 11.407 -10.847 1.00 0.00 C ATOM 867 O TYR A 62 -9.582 11.331 -11.795 1.00 0.00 O ATOM 868 CB TYR A 62 -12.329 10.033 -10.100 1.00 0.00 C ATOM 869 CG TYR A 62 -13.763 9.613 -10.347 1.00 0.00 C ATOM 870 CD1 TYR A 62 -14.822 10.416 -9.946 1.00 0.00 C ATOM 871 CD2 TYR A 62 -14.055 8.413 -10.983 1.00 0.00 C ATOM 872 CE1 TYR A 62 -16.133 10.035 -10.168 1.00 0.00 C ATOM 873 CE2 TYR A 62 -15.362 8.024 -11.208 1.00 0.00 C ATOM 874 CZ TYR A 62 -16.397 8.837 -10.799 1.00 0.00 C ATOM 875 OH TYR A 62 -17.703 8.447 -11.014 1.00 0.00 O ATOM 0 H TYR A 62 -11.818 9.808 -12.663 1.00 0.00 H new ATOM 0 HA TYR A 62 -12.405 12.044 -10.820 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -11.680 9.164 -10.206 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -12.232 10.380 -9.071 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -14.619 11.355 -9.452 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -13.247 7.773 -11.307 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -16.945 10.672 -9.849 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -15.571 7.087 -11.702 1.00 0.00 H new ATOM 0 HH TYR A 62 -17.715 7.580 -11.471 1.00 0.00 H new ATOM 885 N LYS A 63 -9.980 11.738 -9.632 1.00 0.00 N ATOM 886 CA LYS A 63 -8.584 12.000 -9.339 1.00 0.00 C ATOM 887 C LYS A 63 -8.140 11.223 -8.116 1.00 0.00 C ATOM 888 O LYS A 63 -8.786 11.266 -7.068 1.00 0.00 O ATOM 889 CB LYS A 63 -8.339 13.494 -9.128 1.00 0.00 C ATOM 890 CG LYS A 63 -7.011 13.969 -9.690 1.00 0.00 C ATOM 891 CD LYS A 63 -6.265 14.844 -8.696 1.00 0.00 C ATOM 892 CE LYS A 63 -4.775 14.546 -8.700 1.00 0.00 C ATOM 893 NZ LYS A 63 -3.982 15.677 -9.252 1.00 0.00 N ATOM 0 H LYS A 63 -10.609 11.832 -8.835 1.00 0.00 H new ATOM 0 HA LYS A 63 -7.996 11.672 -10.196 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -9.146 14.057 -9.596 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -8.374 13.714 -8.061 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -6.396 13.107 -9.951 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -7.183 14.528 -10.610 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -6.428 15.894 -8.940 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.667 14.683 -7.695 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -4.445 14.334 -7.683 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.586 13.649 -9.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.971 15.432 -9.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.278 15.863 -10.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -4.141 16.527 -8.674 1.00 0.00 H new ATOM 907 N ALA A 64 -7.048 10.503 -8.265 1.00 0.00 N ATOM 908 CA ALA A 64 -6.458 9.763 -7.169 1.00 0.00 C ATOM 909 C ALA A 64 -4.950 9.932 -7.202 1.00 0.00 C ATOM 910 O ALA A 64 -4.400 10.396 -8.199 1.00 0.00 O ATOM 911 CB ALA A 64 -6.836 8.291 -7.254 1.00 0.00 C ATOM 0 H ALA A 64 -6.545 10.414 -9.148 1.00 0.00 H new ATOM 0 HA ALA A 64 -6.840 10.153 -6.225 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -6.384 7.751 -6.422 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -7.920 8.190 -7.205 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.475 7.876 -8.195 1.00 0.00 H new ATOM 917 N THR A 65 -4.289 9.586 -6.115 1.00 0.00 N ATOM 918 CA THR A 65 -2.839 9.643 -6.063 1.00 0.00 C ATOM 919 C THR A 65 -2.280 8.437 -5.326 1.00 0.00 C ATOM 920 O THR A 65 -2.787 8.059 -4.263 1.00 0.00 O ATOM 921 CB THR A 65 -2.349 10.932 -5.376 1.00 0.00 C ATOM 922 OG1 THR A 65 -3.468 11.762 -5.039 1.00 0.00 O ATOM 923 CG2 THR A 65 -1.400 11.699 -6.285 1.00 0.00 C ATOM 0 H THR A 65 -4.732 9.262 -5.255 1.00 0.00 H new ATOM 0 HA THR A 65 -2.479 9.638 -7.092 1.00 0.00 H new ATOM 0 HB THR A 65 -1.815 10.655 -4.467 1.00 0.00 H new ATOM 0 HG1 THR A 65 -3.149 12.579 -4.601 1.00 0.00 H new ATOM 0 HG21 THR A 65 -1.066 12.606 -5.780 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.537 11.075 -6.519 1.00 0.00 H new ATOM 0 HG23 THR A 65 -1.916 11.966 -7.207 1.00 0.00 H new ATOM 931 N LEU A 66 -1.258 7.821 -5.902 1.00 0.00 N ATOM 932 CA LEU A 66 -0.575 6.721 -5.248 1.00 0.00 C ATOM 933 C LEU A 66 0.227 7.260 -4.071 1.00 0.00 C ATOM 934 O LEU A 66 1.327 7.794 -4.237 1.00 0.00 O ATOM 935 CB LEU A 66 0.339 5.975 -6.233 1.00 0.00 C ATOM 936 CG LEU A 66 0.675 4.521 -5.865 1.00 0.00 C ATOM 937 CD1 LEU A 66 2.089 4.422 -5.312 1.00 0.00 C ATOM 938 CD2 LEU A 66 -0.327 3.954 -4.864 1.00 0.00 C ATOM 0 H LEU A 66 -0.886 8.066 -6.820 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.315 6.008 -4.885 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -0.135 5.981 -7.215 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.272 6.531 -6.326 1.00 0.00 H new ATOM 0 HG LEU A 66 0.612 3.926 -6.776 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.308 3.385 -5.057 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.799 4.769 -6.063 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.175 5.041 -4.419 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.060 2.924 -4.625 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.311 4.553 -3.954 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.327 3.979 -5.297 1.00 0.00 H new ATOM 950 N ALA A 67 -0.353 7.147 -2.894 1.00 0.00 N ATOM 951 CA ALA A 67 0.260 7.641 -1.685 1.00 0.00 C ATOM 952 C ALA A 67 -0.074 6.710 -0.539 1.00 0.00 C ATOM 953 O ALA A 67 -1.177 6.747 0.004 1.00 0.00 O ATOM 954 CB ALA A 67 -0.212 9.057 -1.387 1.00 0.00 C ATOM 0 H ALA A 67 -1.263 6.709 -2.752 1.00 0.00 H new ATOM 0 HA ALA A 67 1.342 7.672 -1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.261 9.413 -0.472 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.059 9.713 -2.214 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -1.295 9.061 -1.261 1.00 0.00 H new ATOM 960 N ASP A 68 0.883 5.867 -0.191 1.00 0.00 N ATOM 961 CA ASP A 68 0.690 4.855 0.839 1.00 0.00 C ATOM 962 C ASP A 68 0.679 5.476 2.238 1.00 0.00 C ATOM 963 O ASP A 68 0.620 4.768 3.244 1.00 0.00 O ATOM 964 CB ASP A 68 1.786 3.804 0.747 1.00 0.00 C ATOM 965 CG ASP A 68 1.354 2.467 1.311 1.00 0.00 C ATOM 966 OD1 ASP A 68 0.269 1.968 0.930 1.00 0.00 O ATOM 967 OD2 ASP A 68 2.102 1.897 2.128 1.00 0.00 O ATOM 0 H ASP A 68 1.813 5.863 -0.611 1.00 0.00 H new ATOM 0 HA ASP A 68 -0.279 4.386 0.671 1.00 0.00 H new ATOM 0 HB2 ASP A 68 2.078 3.678 -0.296 1.00 0.00 H new ATOM 0 HB3 ASP A 68 2.667 4.154 1.285 1.00 0.00 H new ATOM 972 N ALA A 69 0.739 6.798 2.294 1.00 0.00 N ATOM 973 CA ALA A 69 0.661 7.526 3.550 1.00 0.00 C ATOM 974 C ALA A 69 0.197 8.949 3.287 1.00 0.00 C ATOM 975 O ALA A 69 0.317 9.405 2.129 1.00 0.00 O ATOM 976 CB ALA A 69 2.005 7.525 4.265 1.00 0.00 C ATOM 977 OXT ALA A 69 -0.306 9.609 4.224 1.00 0.00 O ATOM 0 H ALA A 69 0.843 7.394 1.473 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.060 7.029 4.198 1.00 0.00 H new ATOM 0 HB1 ALA A 69 1.919 8.076 5.202 1.00 0.00 H new ATOM 0 HB2 ALA A 69 2.305 6.498 4.474 1.00 0.00 H new ATOM 0 HB3 ALA A 69 2.754 8.000 3.632 1.00 0.00 H new TER 983 ALA A 69 HETATM 984 HG HG A 70 -18.192 11.356 -4.602 1.00 0.00 HG2+