USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 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 31 HIS : no HD1:sc=-0.00203 X(o=-0.002,f=-0.016) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -63:sc= 1.02 USER MOD Single : A 21 SER OG : rot 180:sc= 0.134 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 178:sc= -0.333 (180deg=-0.376) USER MOD Single : A 32 ASN : amide:sc= -1.67 X(o=-1.7,f=-2.2) USER MOD Single : A 39 MET CE :methyl -132:sc= -2.08! (180deg=-3.9!) USER MOD Single : A 43 ASN : amide:sc= -0.35 K(o=-0.35,f=-6.6!) USER MOD Single : A 46 THR OG1 : rot 166:sc= 1.03 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD ----------------------------------------------------------------- ATOM 32 N ARG A 3 -6.632 -5.141 -7.979 1.00 0.00 N ATOM 33 CA ARG A 3 -6.637 -5.828 -6.706 1.00 0.00 C ATOM 34 C ARG A 3 -6.718 -4.830 -5.586 1.00 0.00 C ATOM 35 O ARG A 3 -6.660 -3.623 -5.830 1.00 0.00 O ATOM 36 CB ARG A 3 -5.367 -6.680 -6.578 1.00 0.00 C ATOM 37 CG ARG A 3 -5.642 -8.014 -5.888 1.00 0.00 C ATOM 38 CD ARG A 3 -6.562 -8.831 -6.790 1.00 0.00 C ATOM 39 NE ARG A 3 -7.959 -8.902 -6.321 1.00 0.00 N ATOM 40 CZ ARG A 3 -8.964 -9.253 -7.132 1.00 0.00 C ATOM 41 NH1 ARG A 3 -8.841 -9.175 -8.452 1.00 0.00 N ATOM 42 NH2 ARG A 3 -10.116 -9.695 -6.644 1.00 0.00 N ATOM 0 HA ARG A 3 -7.507 -6.482 -6.649 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -4.951 -6.863 -7.569 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -4.615 -6.128 -6.014 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.710 -8.550 -5.709 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.108 -7.851 -4.916 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.548 -8.400 -7.791 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.166 -9.843 -6.873 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.165 -8.676 -5.348 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.969 -8.843 -8.864 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.618 -9.447 -9.054 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.247 -9.772 -5.635 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.871 -9.958 -7.278 1.00 0.00 H new ATOM 56 N ARG A 4 -6.851 -5.337 -4.370 1.00 0.00 N ATOM 57 CA ARG A 4 -6.804 -4.604 -3.127 1.00 0.00 C ATOM 58 C ARG A 4 -6.073 -5.464 -2.110 1.00 0.00 C ATOM 59 O ARG A 4 -6.299 -6.677 -2.081 1.00 0.00 O ATOM 60 CB ARG A 4 -8.235 -4.335 -2.681 1.00 0.00 C ATOM 61 CG ARG A 4 -8.957 -3.471 -3.723 1.00 0.00 C ATOM 62 CD ARG A 4 -10.025 -2.590 -3.108 1.00 0.00 C ATOM 63 NE ARG A 4 -11.057 -2.225 -4.085 1.00 0.00 N ATOM 64 CZ ARG A 4 -12.027 -3.019 -4.542 1.00 0.00 C ATOM 65 NH1 ARG A 4 -12.138 -4.278 -4.143 1.00 0.00 N ATOM 66 NH2 ARG A 4 -12.909 -2.528 -5.404 1.00 0.00 N ATOM 0 H ARG A 4 -7.004 -6.335 -4.222 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.283 -3.653 -3.234 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.766 -5.277 -2.547 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.235 -3.830 -1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.228 -2.846 -4.240 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.412 -4.117 -4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.486 -3.110 -2.268 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.565 -1.686 -2.709 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.030 -1.273 -4.450 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.473 -4.661 -3.471 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.889 -4.864 -4.508 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.839 -1.557 -5.708 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.657 -3.122 -5.763 1.00 0.00 H new ATOM 80 N VAL A 5 -5.244 -4.849 -1.268 1.00 0.00 N ATOM 81 CA VAL A 5 -4.676 -5.470 -0.083 1.00 0.00 C ATOM 82 C VAL A 5 -4.996 -4.583 1.134 1.00 0.00 C ATOM 83 O VAL A 5 -5.299 -3.391 1.002 1.00 0.00 O ATOM 84 CB VAL A 5 -3.168 -5.805 -0.201 1.00 0.00 C ATOM 85 CG1 VAL A 5 -2.860 -7.124 -0.935 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.327 -4.660 -0.761 1.00 0.00 C ATOM 0 H VAL A 5 -4.945 -3.883 -1.398 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.141 -6.448 0.042 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.867 -5.954 0.836 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.781 -7.277 -0.970 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.327 -7.953 -0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.253 -7.076 -1.950 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.283 -4.968 -0.815 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.681 -4.403 -1.759 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.416 -3.791 -0.109 1.00 0.00 H new ATOM 96 N ARG A 6 -4.928 -5.145 2.342 1.00 0.00 N ATOM 97 CA ARG A 6 -5.151 -4.448 3.620 1.00 0.00 C ATOM 98 C ARG A 6 -3.829 -4.481 4.383 1.00 0.00 C ATOM 99 O ARG A 6 -3.241 -5.551 4.492 1.00 0.00 O ATOM 100 CB ARG A 6 -6.314 -5.149 4.358 1.00 0.00 C ATOM 101 CG ARG A 6 -6.459 -4.929 5.874 1.00 0.00 C ATOM 102 CD ARG A 6 -6.989 -3.543 6.245 1.00 0.00 C ATOM 103 NE ARG A 6 -8.330 -3.291 5.686 1.00 0.00 N ATOM 104 CZ ARG A 6 -8.945 -2.106 5.661 1.00 0.00 C ATOM 105 NH1 ARG A 6 -8.362 -1.024 6.153 1.00 0.00 N ATOM 106 NH2 ARG A 6 -10.151 -1.998 5.126 1.00 0.00 N ATOM 0 H ARG A 6 -4.709 -6.133 2.467 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.442 -3.405 3.500 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.245 -4.833 3.886 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.218 -6.221 4.186 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.130 -5.686 6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.489 -5.076 6.348 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.026 -3.449 7.330 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.297 -2.782 5.882 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.828 -4.086 5.286 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.429 -1.088 6.559 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.846 -0.127 6.126 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.610 -2.820 4.733 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.621 -1.093 5.107 1.00 0.00 H new ATOM 120 N ALA A 7 -3.344 -3.344 4.887 1.00 0.00 N ATOM 121 CA ALA A 7 -2.142 -3.282 5.708 1.00 0.00 C ATOM 122 C ALA A 7 -2.461 -3.840 7.087 1.00 0.00 C ATOM 123 O ALA A 7 -3.424 -3.392 7.720 1.00 0.00 O ATOM 124 CB ALA A 7 -1.670 -1.829 5.853 1.00 0.00 C ATOM 0 H ALA A 7 -3.781 -2.435 4.733 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.353 -3.865 5.233 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.771 -1.798 6.469 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.449 -1.418 4.868 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.454 -1.237 6.325 1.00 0.00 H new ATOM 130 N ILE A 8 -1.620 -4.742 7.588 1.00 0.00 N ATOM 131 CA ILE A 8 -1.727 -5.271 8.945 1.00 0.00 C ATOM 132 C ILE A 8 -0.520 -4.865 9.802 1.00 0.00 C ATOM 133 O ILE A 8 -0.453 -5.251 10.968 1.00 0.00 O ATOM 134 CB ILE A 8 -2.058 -6.781 8.970 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.908 -7.714 8.537 1.00 0.00 C ATOM 136 CG2 ILE A 8 -3.363 -7.049 8.198 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.784 -7.950 7.033 1.00 0.00 C ATOM 0 H ILE A 8 -0.839 -5.129 7.059 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.590 -4.803 9.419 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.205 -7.041 10.018 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.031 -7.297 8.900 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.040 -8.678 9.029 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.587 -8.115 8.222 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.180 -6.496 8.661 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.247 -6.725 7.164 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.054 -8.619 6.838 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.703 -8.401 6.658 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.615 -6.999 6.528 1.00 0.00 H new ATOM 149 N LEU A 9 0.396 -4.047 9.277 1.00 0.00 N ATOM 150 CA LEU A 9 1.524 -3.446 9.990 1.00 0.00 C ATOM 151 C LEU A 9 1.783 -2.057 9.380 1.00 0.00 C ATOM 152 O LEU A 9 1.435 -1.838 8.221 1.00 0.00 O ATOM 153 CB LEU A 9 2.767 -4.349 9.837 1.00 0.00 C ATOM 154 CG LEU A 9 2.891 -5.479 10.882 1.00 0.00 C ATOM 155 CD1 LEU A 9 3.911 -6.535 10.451 1.00 0.00 C ATOM 156 CD2 LEU A 9 3.299 -4.940 12.258 1.00 0.00 C ATOM 0 H LEU A 9 0.369 -3.773 8.295 1.00 0.00 H new ATOM 0 HA LEU A 9 1.305 -3.345 11.053 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.752 -4.795 8.843 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.659 -3.725 9.893 1.00 0.00 H new ATOM 0 HG LEU A 9 1.903 -5.935 10.953 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.971 -7.314 11.211 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.600 -6.975 9.504 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.889 -6.069 10.331 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.375 -5.767 12.965 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.264 -4.438 12.181 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.549 -4.231 12.608 1.00 0.00 H new ATOM 168 N PRO A 10 2.370 -1.117 10.139 1.00 0.00 N ATOM 169 CA PRO A 10 2.814 0.192 9.651 1.00 0.00 C ATOM 170 C PRO A 10 4.155 0.098 8.904 1.00 0.00 C ATOM 171 O PRO A 10 4.836 -0.928 9.012 1.00 0.00 O ATOM 172 CB PRO A 10 2.974 1.023 10.930 1.00 0.00 C ATOM 173 CG PRO A 10 3.439 -0.019 11.946 1.00 0.00 C ATOM 174 CD PRO A 10 2.635 -1.246 11.563 1.00 0.00 C ATOM 0 HA PRO A 10 2.110 0.623 8.939 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.704 1.823 10.806 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.036 1.491 11.229 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.512 -0.201 11.877 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.234 0.295 12.970 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.190 -2.160 11.776 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.706 -1.298 12.131 1.00 0.00 H new ATOM 182 N TYR A 11 4.574 1.168 8.211 1.00 0.00 N ATOM 183 CA TYR A 11 5.896 1.253 7.587 1.00 0.00 C ATOM 184 C TYR A 11 6.387 2.706 7.417 1.00 0.00 C ATOM 185 O TYR A 11 5.623 3.667 7.552 1.00 0.00 O ATOM 186 CB TYR A 11 5.872 0.504 6.249 1.00 0.00 C ATOM 187 CG TYR A 11 7.242 0.269 5.651 1.00 0.00 C ATOM 188 CD1 TYR A 11 8.040 -0.772 6.147 1.00 0.00 C ATOM 189 CD2 TYR A 11 7.742 1.110 4.639 1.00 0.00 C ATOM 190 CE1 TYR A 11 9.311 -1.012 5.606 1.00 0.00 C ATOM 191 CE2 TYR A 11 9.025 0.899 4.110 1.00 0.00 C ATOM 192 CZ TYR A 11 9.822 -0.161 4.604 1.00 0.00 C ATOM 193 OH TYR A 11 11.092 -0.356 4.157 1.00 0.00 O ATOM 0 H TYR A 11 4.001 2.000 8.069 1.00 0.00 H new ATOM 0 HA TYR A 11 6.616 0.779 8.254 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.379 -0.458 6.391 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.269 1.069 5.539 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.673 -1.393 6.951 1.00 0.00 H new ATOM 0 HD2 TYR A 11 7.135 1.922 4.267 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.898 -1.848 5.956 1.00 0.00 H new ATOM 0 HE2 TYR A 11 9.402 1.543 3.329 1.00 0.00 H new ATOM 0 HH TYR A 11 11.301 0.307 3.467 1.00 0.00 H new ATOM 203 N THR A 12 7.684 2.856 7.122 1.00 0.00 N ATOM 204 CA THR A 12 8.450 4.097 7.090 1.00 0.00 C ATOM 205 C THR A 12 8.953 4.365 5.663 1.00 0.00 C ATOM 206 O THR A 12 9.938 3.760 5.231 1.00 0.00 O ATOM 207 CB THR A 12 9.623 3.976 8.084 1.00 0.00 C ATOM 208 OG1 THR A 12 9.154 3.598 9.364 1.00 0.00 O ATOM 209 CG2 THR A 12 10.401 5.286 8.230 1.00 0.00 C ATOM 0 H THR A 12 8.263 2.051 6.883 1.00 0.00 H new ATOM 0 HA THR A 12 7.822 4.939 7.382 1.00 0.00 H new ATOM 0 HB THR A 12 10.289 3.215 7.678 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.912 3.524 9.981 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.216 5.148 8.941 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.809 5.577 7.262 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.733 6.068 8.592 1.00 0.00 H new ATOM 217 N LYS A 13 8.292 5.275 4.936 1.00 0.00 N ATOM 218 CA LYS A 13 8.707 5.666 3.585 1.00 0.00 C ATOM 219 C LYS A 13 10.141 6.196 3.542 1.00 0.00 C ATOM 220 O LYS A 13 10.538 6.933 4.448 1.00 0.00 O ATOM 221 CB LYS A 13 7.730 6.686 2.972 1.00 0.00 C ATOM 222 CG LYS A 13 7.533 8.006 3.754 1.00 0.00 C ATOM 223 CD LYS A 13 7.885 9.261 2.940 1.00 0.00 C ATOM 224 CE LYS A 13 6.841 9.751 1.942 1.00 0.00 C ATOM 225 NZ LYS A 13 5.759 10.539 2.583 1.00 0.00 N ATOM 0 H LYS A 13 7.457 5.759 5.267 1.00 0.00 H new ATOM 0 HA LYS A 13 8.682 4.759 2.980 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.078 6.932 1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.758 6.205 2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.495 8.074 4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.149 7.981 4.653 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.093 10.071 3.639 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.809 9.064 2.396 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.329 10.363 1.183 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.405 8.894 1.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.078 10.846 1.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.272 9.950 3.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.167 11.373 3.051 1.00 0.00 H new ATOM 239 N VAL A 14 10.894 5.907 2.483 1.00 0.00 N ATOM 240 CA VAL A 14 12.153 6.598 2.210 1.00 0.00 C ATOM 241 C VAL A 14 11.806 8.023 1.747 1.00 0.00 C ATOM 242 O VAL A 14 10.888 8.201 0.941 1.00 0.00 O ATOM 243 CB VAL A 14 12.974 5.807 1.164 1.00 0.00 C ATOM 244 CG1 VAL A 14 14.327 6.445 0.815 1.00 0.00 C ATOM 245 CG2 VAL A 14 13.298 4.408 1.696 1.00 0.00 C ATOM 0 H VAL A 14 10.652 5.194 1.795 1.00 0.00 H new ATOM 0 HA VAL A 14 12.779 6.663 3.100 1.00 0.00 H new ATOM 0 HB VAL A 14 12.346 5.792 0.273 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.840 5.829 0.076 1.00 0.00 H new ATOM 0 HG12 VAL A 14 14.164 7.442 0.407 1.00 0.00 H new ATOM 0 HG13 VAL A 14 14.938 6.516 1.715 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.876 3.860 0.952 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.878 4.493 2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.371 3.873 1.901 1.00 0.00 H new ATOM 255 N PRO A 15 12.501 9.056 2.247 1.00 0.00 N ATOM 256 CA PRO A 15 12.314 10.425 1.789 1.00 0.00 C ATOM 257 C PRO A 15 12.802 10.561 0.353 1.00 0.00 C ATOM 258 O PRO A 15 13.771 9.904 -0.037 1.00 0.00 O ATOM 259 CB PRO A 15 13.184 11.289 2.706 1.00 0.00 C ATOM 260 CG PRO A 15 14.268 10.328 3.184 1.00 0.00 C ATOM 261 CD PRO A 15 13.575 8.978 3.214 1.00 0.00 C ATOM 0 HA PRO A 15 11.265 10.721 1.819 1.00 0.00 H new ATOM 0 HB2 PRO A 15 13.609 12.139 2.171 1.00 0.00 H new ATOM 0 HB3 PRO A 15 12.610 11.692 3.540 1.00 0.00 H new ATOM 0 HG2 PRO A 15 15.123 10.323 2.508 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.642 10.607 4.169 1.00 0.00 H new ATOM 0 HD2 PRO A 15 14.270 8.178 2.961 1.00 0.00 H new ATOM 0 HD3 PRO A 15 13.188 8.761 4.210 1.00 0.00 H new ATOM 269 N ASP A 16 12.206 11.490 -0.392 1.00 0.00 N ATOM 270 CA ASP A 16 12.575 11.783 -1.775 1.00 0.00 C ATOM 271 C ASP A 16 12.378 10.562 -2.682 1.00 0.00 C ATOM 272 O ASP A 16 13.093 10.379 -3.672 1.00 0.00 O ATOM 273 CB ASP A 16 13.994 12.370 -1.849 1.00 0.00 C ATOM 274 CG ASP A 16 14.209 13.104 -3.166 1.00 0.00 C ATOM 275 OD1 ASP A 16 13.554 14.151 -3.378 1.00 0.00 O ATOM 276 OD2 ASP A 16 15.011 12.662 -4.015 1.00 0.00 O ATOM 0 H ASP A 16 11.441 12.069 -0.046 1.00 0.00 H new ATOM 0 HA ASP A 16 11.900 12.549 -2.157 1.00 0.00 H new ATOM 0 HB2 ASP A 16 14.153 13.055 -1.016 1.00 0.00 H new ATOM 0 HB3 ASP A 16 14.728 11.571 -1.749 1.00 0.00 H new ATOM 281 N THR A 17 11.409 9.708 -2.352 1.00 0.00 N ATOM 282 CA THR A 17 10.984 8.621 -3.218 1.00 0.00 C ATOM 283 C THR A 17 9.473 8.706 -3.366 1.00 0.00 C ATOM 284 O THR A 17 8.797 9.458 -2.655 1.00 0.00 O ATOM 285 CB THR A 17 11.446 7.254 -2.680 1.00 0.00 C ATOM 286 OG1 THR A 17 10.780 6.926 -1.477 1.00 0.00 O ATOM 287 CG2 THR A 17 12.966 7.183 -2.476 1.00 0.00 C ATOM 0 H THR A 17 10.898 9.756 -1.471 1.00 0.00 H new ATOM 0 HA THR A 17 11.448 8.718 -4.199 1.00 0.00 H new ATOM 0 HB THR A 17 11.183 6.521 -3.443 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.010 7.582 -0.786 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.236 6.198 -2.096 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.469 7.355 -3.427 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.273 7.945 -1.760 1.00 0.00 H new ATOM 295 N ASP A 18 8.928 7.905 -4.272 1.00 0.00 N ATOM 296 CA ASP A 18 7.508 7.894 -4.578 1.00 0.00 C ATOM 297 C ASP A 18 6.762 7.078 -3.508 1.00 0.00 C ATOM 298 O ASP A 18 5.559 6.861 -3.631 1.00 0.00 O ATOM 299 CB ASP A 18 7.273 7.336 -5.995 1.00 0.00 C ATOM 300 CG ASP A 18 8.021 8.047 -7.138 1.00 0.00 C ATOM 301 OD1 ASP A 18 8.808 8.995 -6.901 1.00 0.00 O ATOM 302 OD2 ASP A 18 7.935 7.541 -8.284 1.00 0.00 O ATOM 0 H ASP A 18 9.469 7.237 -4.821 1.00 0.00 H new ATOM 0 HA ASP A 18 7.117 8.911 -4.563 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.559 6.284 -6.001 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.205 7.377 -6.207 1.00 0.00 H new ATOM 307 N GLU A 19 7.452 6.594 -2.464 1.00 0.00 N ATOM 308 CA GLU A 19 6.858 5.927 -1.315 1.00 0.00 C ATOM 309 C GLU A 19 6.021 6.907 -0.506 1.00 0.00 C ATOM 310 O GLU A 19 6.199 8.129 -0.564 1.00 0.00 O ATOM 311 CB GLU A 19 7.946 5.348 -0.397 1.00 0.00 C ATOM 312 CG GLU A 19 8.680 4.116 -0.939 1.00 0.00 C ATOM 313 CD GLU A 19 9.530 3.496 0.170 1.00 0.00 C ATOM 314 OE1 GLU A 19 8.976 3.277 1.272 1.00 0.00 O ATOM 315 OE2 GLU A 19 10.740 3.252 -0.029 1.00 0.00 O ATOM 0 H GLU A 19 8.468 6.662 -2.402 1.00 0.00 H new ATOM 0 HA GLU A 19 6.229 5.121 -1.692 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.681 6.128 -0.197 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.490 5.087 0.558 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.961 3.386 -1.311 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.312 4.398 -1.781 1.00 0.00 H new ATOM 322 N ILE A 20 5.149 6.343 0.325 1.00 0.00 N ATOM 323 CA ILE A 20 4.350 7.051 1.301 1.00 0.00 C ATOM 324 C ILE A 20 4.268 6.188 2.551 1.00 0.00 C ATOM 325 O ILE A 20 4.355 4.962 2.476 1.00 0.00 O ATOM 326 CB ILE A 20 2.946 7.330 0.721 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.256 6.056 0.168 1.00 0.00 C ATOM 328 CG2 ILE A 20 3.030 8.389 -0.385 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.751 6.233 -0.039 1.00 0.00 C ATOM 0 H ILE A 20 4.978 5.337 0.331 1.00 0.00 H new ATOM 0 HA ILE A 20 4.800 8.012 1.552 1.00 0.00 H new ATOM 0 HB ILE A 20 2.336 7.696 1.547 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.718 5.782 -0.781 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.428 5.229 0.857 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.034 8.577 -0.786 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.436 9.313 0.026 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.680 8.031 -1.183 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.326 5.307 -0.427 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.279 6.478 0.913 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.574 7.040 -0.750 1.00 0.00 H new ATOM 341 N SER A 21 4.183 6.838 3.705 1.00 0.00 N ATOM 342 CA SER A 21 4.061 6.197 4.998 1.00 0.00 C ATOM 343 C SER A 21 2.668 5.573 5.082 1.00 0.00 C ATOM 344 O SER A 21 1.700 6.150 4.574 1.00 0.00 O ATOM 345 CB SER A 21 4.320 7.234 6.101 1.00 0.00 C ATOM 346 OG SER A 21 4.162 8.571 5.637 1.00 0.00 O ATOM 0 H SER A 21 4.198 7.856 3.763 1.00 0.00 H new ATOM 0 HA SER A 21 4.797 5.404 5.132 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.635 7.057 6.930 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.330 7.104 6.488 1.00 0.00 H new ATOM 0 HG SER A 21 4.335 9.195 6.373 1.00 0.00 H new ATOM 352 N PHE A 22 2.541 4.425 5.745 1.00 0.00 N ATOM 353 CA PHE A 22 1.232 3.853 6.049 1.00 0.00 C ATOM 354 C PHE A 22 1.229 3.210 7.426 1.00 0.00 C ATOM 355 O PHE A 22 2.278 2.989 8.035 1.00 0.00 O ATOM 356 CB PHE A 22 0.804 2.860 4.969 1.00 0.00 C ATOM 357 CG PHE A 22 1.732 1.681 4.770 1.00 0.00 C ATOM 358 CD1 PHE A 22 1.641 0.534 5.586 1.00 0.00 C ATOM 359 CD2 PHE A 22 2.621 1.697 3.685 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.442 -0.589 5.309 1.00 0.00 C ATOM 361 CE2 PHE A 22 3.423 0.580 3.422 1.00 0.00 C ATOM 362 CZ PHE A 22 3.331 -0.569 4.223 1.00 0.00 C ATOM 0 H PHE A 22 3.330 3.873 6.082 1.00 0.00 H new ATOM 0 HA PHE A 22 0.502 4.662 6.059 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.188 2.483 5.218 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.714 3.394 4.023 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.958 0.518 6.422 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.687 2.570 3.053 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.373 -1.468 5.933 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.118 0.603 2.596 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.941 -1.433 4.005 1.00 0.00 H new ATOM 372 N LEU A 23 0.026 2.942 7.928 1.00 0.00 N ATOM 373 CA LEU A 23 -0.202 2.450 9.275 1.00 0.00 C ATOM 374 C LEU A 23 -0.799 1.046 9.216 1.00 0.00 C ATOM 375 O LEU A 23 -1.339 0.639 8.183 1.00 0.00 O ATOM 376 CB LEU A 23 -1.136 3.421 10.022 1.00 0.00 C ATOM 377 CG LEU A 23 -0.569 4.804 10.407 1.00 0.00 C ATOM 378 CD1 LEU A 23 0.742 4.699 11.202 1.00 0.00 C ATOM 379 CD2 LEU A 23 -0.381 5.758 9.220 1.00 0.00 C ATOM 0 H LEU A 23 -0.834 3.065 7.393 1.00 0.00 H new ATOM 0 HA LEU A 23 0.743 2.394 9.816 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.019 3.580 9.403 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.471 2.929 10.935 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.338 5.237 11.046 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.099 5.699 11.448 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.566 4.140 12.121 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.491 4.184 10.601 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.021 6.707 9.576 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.312 5.316 8.504 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.342 5.930 8.736 1.00 0.00 H new ATOM 391 N LYS A 24 -0.757 0.309 10.336 1.00 0.00 N ATOM 392 CA LYS A 24 -1.610 -0.873 10.459 1.00 0.00 C ATOM 393 C LYS A 24 -3.046 -0.395 10.281 1.00 0.00 C ATOM 394 O LYS A 24 -3.428 0.605 10.891 1.00 0.00 O ATOM 395 CB LYS A 24 -1.431 -1.581 11.815 1.00 0.00 C ATOM 396 CG LYS A 24 -2.403 -2.769 11.925 1.00 0.00 C ATOM 397 CD LYS A 24 -2.110 -3.715 13.094 1.00 0.00 C ATOM 398 CE LYS A 24 -2.949 -4.991 12.927 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.035 -5.763 14.177 1.00 0.00 N ATOM 0 H LYS A 24 -0.162 0.504 11.142 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.340 -1.610 9.703 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.404 -1.931 11.918 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.611 -0.877 12.628 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.418 -2.385 12.029 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.371 -3.337 10.996 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.049 -3.963 13.121 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.348 -3.229 14.040 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.953 -4.724 12.596 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.511 -5.613 12.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.610 -6.615 14.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.080 -6.041 14.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.477 -5.179 14.916 1.00 0.00 H new ATOM 413 N GLY A 25 -3.824 -1.106 9.472 1.00 0.00 N ATOM 414 CA GLY A 25 -5.213 -0.784 9.237 1.00 0.00 C ATOM 415 C GLY A 25 -5.409 0.133 8.039 1.00 0.00 C ATOM 416 O GLY A 25 -6.566 0.397 7.719 1.00 0.00 O ATOM 0 H GLY A 25 -3.499 -1.927 8.961 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.774 -1.705 9.080 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.627 -0.307 10.126 1.00 0.00 H new ATOM 420 N ASP A 26 -4.356 0.593 7.347 1.00 0.00 N ATOM 421 CA ASP A 26 -4.530 1.255 6.049 1.00 0.00 C ATOM 422 C ASP A 26 -4.936 0.215 4.992 1.00 0.00 C ATOM 423 O ASP A 26 -4.917 -0.993 5.250 1.00 0.00 O ATOM 424 CB ASP A 26 -3.287 2.090 5.657 1.00 0.00 C ATOM 425 CG ASP A 26 -3.259 3.499 6.284 1.00 0.00 C ATOM 426 OD1 ASP A 26 -4.308 3.945 6.817 1.00 0.00 O ATOM 427 OD2 ASP A 26 -2.190 4.163 6.201 1.00 0.00 O ATOM 0 H ASP A 26 -3.388 0.520 7.660 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.341 1.980 6.118 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.389 1.551 5.959 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.252 2.185 4.572 1.00 0.00 H new ATOM 432 N MET A 27 -5.378 0.656 3.815 1.00 0.00 N ATOM 433 CA MET A 27 -5.868 -0.176 2.735 1.00 0.00 C ATOM 434 C MET A 27 -5.357 0.417 1.433 1.00 0.00 C ATOM 435 O MET A 27 -5.234 1.641 1.324 1.00 0.00 O ATOM 436 CB MET A 27 -7.400 -0.192 2.767 1.00 0.00 C ATOM 437 CG MET A 27 -7.904 -1.162 1.710 1.00 0.00 C ATOM 438 SD MET A 27 -9.594 -1.790 1.902 1.00 0.00 S ATOM 439 CE MET A 27 -9.526 -2.965 0.532 1.00 0.00 C ATOM 0 H MET A 27 -5.402 1.650 3.585 1.00 0.00 H new ATOM 0 HA MET A 27 -5.518 -1.204 2.833 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.753 -0.492 3.753 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.792 0.808 2.579 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.834 -0.671 0.740 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.227 -2.016 1.684 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.468 -3.511 0.474 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.361 -2.427 -0.401 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.709 -3.667 0.695 1.00 0.00 H new ATOM 449 N PHE A 28 -5.100 -0.449 0.453 1.00 0.00 N ATOM 450 CA PHE A 28 -4.519 -0.073 -0.819 1.00 0.00 C ATOM 451 C PHE A 28 -5.334 -0.667 -1.958 1.00 0.00 C ATOM 452 O PHE A 28 -6.208 -1.516 -1.744 1.00 0.00 O ATOM 453 CB PHE A 28 -3.061 -0.548 -0.872 1.00 0.00 C ATOM 454 CG PHE A 28 -2.237 -0.168 0.337 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.008 1.191 0.621 1.00 0.00 C ATOM 456 CD2 PHE A 28 -1.717 -1.164 1.181 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.276 1.556 1.761 1.00 0.00 C ATOM 458 CE2 PHE A 28 -0.969 -0.798 2.307 1.00 0.00 C ATOM 459 CZ PHE A 28 -0.771 0.556 2.605 1.00 0.00 C ATOM 0 H PHE A 28 -5.296 -1.447 0.530 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.534 1.012 -0.927 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.049 -1.633 -0.979 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.589 -0.134 -1.763 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.396 1.953 -0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.893 -2.207 0.962 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.103 2.598 1.987 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.545 -1.559 2.945 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.224 0.833 3.494 1.00 0.00 H new ATOM 469 N ILE A 29 -5.017 -0.220 -3.170 1.00 0.00 N ATOM 470 CA ILE A 29 -5.512 -0.765 -4.422 1.00 0.00 C ATOM 471 C ILE A 29 -4.316 -0.973 -5.339 1.00 0.00 C ATOM 472 O ILE A 29 -3.466 -0.088 -5.443 1.00 0.00 O ATOM 473 CB ILE A 29 -6.595 0.148 -5.031 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.092 1.566 -5.381 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.770 0.230 -4.046 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.194 2.448 -5.964 1.00 0.00 C ATOM 0 H ILE A 29 -4.381 0.565 -3.308 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.003 -1.725 -4.265 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.902 -0.295 -5.978 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.690 2.037 -4.484 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.273 1.492 -6.097 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.547 0.872 -4.460 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.175 -0.768 -3.879 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.423 0.644 -3.099 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.788 3.434 -6.193 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.579 1.993 -6.877 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.002 2.548 -5.239 1.00 0.00 H new ATOM 488 N VAL A 30 -4.232 -2.133 -5.984 1.00 0.00 N ATOM 489 CA VAL A 30 -3.183 -2.402 -6.965 1.00 0.00 C ATOM 490 C VAL A 30 -3.483 -1.508 -8.162 1.00 0.00 C ATOM 491 O VAL A 30 -4.546 -1.639 -8.780 1.00 0.00 O ATOM 492 CB VAL A 30 -3.108 -3.905 -7.346 1.00 0.00 C ATOM 493 CG1 VAL A 30 -2.286 -4.187 -8.614 1.00 0.00 C ATOM 494 CG2 VAL A 30 -2.463 -4.700 -6.208 1.00 0.00 C ATOM 0 H VAL A 30 -4.882 -2.907 -5.844 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.198 -2.178 -6.556 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.139 -4.206 -7.532 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.281 -5.259 -8.814 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.730 -3.662 -9.460 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.263 -3.840 -8.469 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.414 -5.754 -6.483 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.456 -4.325 -6.027 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.060 -4.588 -5.303 1.00 0.00 H new ATOM 504 N HIS A 31 -2.567 -0.582 -8.456 1.00 0.00 N ATOM 505 CA HIS A 31 -2.664 0.309 -9.599 1.00 0.00 C ATOM 506 C HIS A 31 -1.560 0.010 -10.616 1.00 0.00 C ATOM 507 O HIS A 31 -1.731 0.348 -11.790 1.00 0.00 O ATOM 508 CB HIS A 31 -2.638 1.767 -9.118 1.00 0.00 C ATOM 509 CG HIS A 31 -3.953 2.496 -9.263 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.748 2.578 -10.390 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.495 3.321 -8.321 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.721 3.469 -10.136 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.613 3.947 -8.883 1.00 0.00 N ATOM 0 H HIS A 31 -1.728 -0.434 -7.895 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.611 0.143 -10.112 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.340 1.786 -8.070 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.874 2.307 -9.676 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.125 3.466 -7.317 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.485 3.761 -10.841 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.224 4.629 -8.433 1.00 0.00 H new ATOM 521 N ASN A 32 -0.465 -0.651 -10.222 1.00 0.00 N ATOM 522 CA ASN A 32 0.432 -1.340 -11.147 1.00 0.00 C ATOM 523 C ASN A 32 1.122 -2.507 -10.443 1.00 0.00 C ATOM 524 O ASN A 32 0.931 -2.712 -9.244 1.00 0.00 O ATOM 525 CB ASN A 32 1.483 -0.380 -11.740 1.00 0.00 C ATOM 526 CG ASN A 32 1.971 -0.948 -13.059 1.00 0.00 C ATOM 527 OD1 ASN A 32 1.183 -1.388 -13.893 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.267 -1.063 -13.223 1.00 0.00 N ATOM 0 H ASN A 32 -0.178 -0.721 -9.246 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.171 -1.723 -11.970 1.00 0.00 H new ATOM 0 HB2 ASN A 32 1.049 0.608 -11.892 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.317 -0.259 -11.049 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.637 -1.524 -14.054 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.905 -0.691 -12.519 1.00 0.00 H new ATOM 535 N GLU A 33 2.029 -3.198 -11.131 1.00 0.00 N ATOM 536 CA GLU A 33 2.902 -4.241 -10.605 1.00 0.00 C ATOM 537 C GLU A 33 4.346 -3.864 -10.927 1.00 0.00 C ATOM 538 O GLU A 33 4.671 -3.493 -12.057 1.00 0.00 O ATOM 539 CB GLU A 33 2.550 -5.570 -11.288 1.00 0.00 C ATOM 540 CG GLU A 33 1.330 -6.239 -10.654 1.00 0.00 C ATOM 541 CD GLU A 33 0.489 -7.010 -11.673 1.00 0.00 C ATOM 542 OE1 GLU A 33 1.017 -7.845 -12.442 1.00 0.00 O ATOM 543 OE2 GLU A 33 -0.747 -6.785 -11.695 1.00 0.00 O ATOM 0 H GLU A 33 2.181 -3.034 -12.126 1.00 0.00 H new ATOM 0 HA GLU A 33 2.777 -4.343 -9.527 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.356 -5.393 -12.346 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.404 -6.245 -11.229 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.660 -6.921 -9.870 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.711 -5.480 -10.177 1.00 0.00 H new ATOM 550 N LEU A 34 5.210 -3.915 -9.916 1.00 0.00 N ATOM 551 CA LEU A 34 6.659 -3.859 -10.081 1.00 0.00 C ATOM 552 C LEU A 34 7.178 -5.278 -9.805 1.00 0.00 C ATOM 553 O LEU A 34 6.400 -6.236 -9.915 1.00 0.00 O ATOM 554 CB LEU A 34 7.237 -2.745 -9.192 1.00 0.00 C ATOM 555 CG LEU A 34 6.606 -1.366 -9.503 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.383 -0.582 -8.222 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.377 -0.510 -10.493 1.00 0.00 C ATOM 0 H LEU A 34 4.917 -3.998 -8.943 1.00 0.00 H new ATOM 0 HA LEU A 34 6.981 -3.585 -11.086 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.067 -2.993 -8.144 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.316 -2.690 -9.336 1.00 0.00 H new ATOM 0 HG LEU A 34 5.658 -1.599 -9.988 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.939 0.385 -8.460 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.712 -1.138 -7.567 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.337 -0.429 -7.718 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.853 0.434 -10.643 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.376 -0.313 -10.103 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.456 -1.036 -11.444 1.00 0.00 H new ATOM 569 N GLU A 35 8.476 -5.463 -9.556 1.00 0.00 N ATOM 570 CA GLU A 35 9.083 -6.802 -9.478 1.00 0.00 C ATOM 571 C GLU A 35 10.008 -6.948 -8.271 1.00 0.00 C ATOM 572 O GLU A 35 10.779 -7.896 -8.159 1.00 0.00 O ATOM 573 CB GLU A 35 9.851 -7.070 -10.779 1.00 0.00 C ATOM 574 CG GLU A 35 8.943 -7.203 -12.008 1.00 0.00 C ATOM 575 CD GLU A 35 9.721 -6.965 -13.295 1.00 0.00 C ATOM 576 OE1 GLU A 35 10.706 -7.681 -13.581 1.00 0.00 O ATOM 577 OE2 GLU A 35 9.353 -6.023 -14.034 1.00 0.00 O ATOM 0 H GLU A 35 9.135 -4.699 -9.403 1.00 0.00 H new ATOM 0 HA GLU A 35 8.287 -7.536 -9.351 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.560 -6.259 -10.947 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.433 -7.985 -10.666 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.497 -8.197 -12.028 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.124 -6.487 -11.937 1.00 0.00 H new ATOM 584 N ASP A 36 9.902 -6.014 -7.342 1.00 0.00 N ATOM 585 CA ASP A 36 10.909 -5.681 -6.342 1.00 0.00 C ATOM 586 C ASP A 36 10.365 -5.873 -4.917 1.00 0.00 C ATOM 587 O ASP A 36 10.972 -5.426 -3.948 1.00 0.00 O ATOM 588 CB ASP A 36 11.377 -4.251 -6.650 1.00 0.00 C ATOM 589 CG ASP A 36 12.621 -3.780 -5.890 1.00 0.00 C ATOM 590 OD1 ASP A 36 13.719 -4.341 -6.082 1.00 0.00 O ATOM 591 OD2 ASP A 36 12.533 -2.712 -5.242 1.00 0.00 O ATOM 0 H ASP A 36 9.067 -5.435 -7.258 1.00 0.00 H new ATOM 0 HA ASP A 36 11.767 -6.351 -6.389 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.577 -4.176 -7.719 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.559 -3.565 -6.430 1.00 0.00 H new ATOM 596 N GLY A 37 9.197 -6.511 -4.778 1.00 0.00 N ATOM 597 CA GLY A 37 8.375 -6.592 -3.572 1.00 0.00 C ATOM 598 C GLY A 37 7.527 -5.339 -3.369 1.00 0.00 C ATOM 599 O GLY A 37 7.132 -5.061 -2.236 1.00 0.00 O ATOM 0 H GLY A 37 8.776 -7.016 -5.558 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.723 -7.464 -3.636 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.019 -6.738 -2.704 1.00 0.00 H new ATOM 603 N TRP A 38 7.286 -4.557 -4.426 1.00 0.00 N ATOM 604 CA TRP A 38 6.625 -3.264 -4.351 1.00 0.00 C ATOM 605 C TRP A 38 5.453 -3.205 -5.316 1.00 0.00 C ATOM 606 O TRP A 38 5.475 -3.790 -6.402 1.00 0.00 O ATOM 607 CB TRP A 38 7.606 -2.126 -4.661 1.00 0.00 C ATOM 608 CG TRP A 38 8.662 -1.893 -3.629 1.00 0.00 C ATOM 609 CD1 TRP A 38 9.900 -2.426 -3.588 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.569 -1.055 -2.451 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.579 -1.965 -2.480 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.778 -1.154 -1.708 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.563 -0.217 -1.949 1.00 0.00 C ATOM 614 CZ2 TRP A 38 9.955 -0.488 -0.488 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.716 0.443 -0.722 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.905 0.297 0.017 1.00 0.00 C ATOM 0 H TRP A 38 7.554 -4.817 -5.375 1.00 0.00 H new ATOM 0 HA TRP A 38 6.256 -3.140 -3.333 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.092 -2.337 -5.613 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.038 -1.205 -4.791 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.301 -3.114 -4.317 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.548 -2.195 -2.261 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.655 -0.078 -2.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.884 -0.577 0.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.919 1.065 -0.342 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.010 0.789 0.973 1.00 0.00 H new ATOM 627 N MET A 39 4.456 -2.405 -4.949 1.00 0.00 N ATOM 628 CA MET A 39 3.301 -2.111 -5.776 1.00 0.00 C ATOM 629 C MET A 39 3.056 -0.609 -5.666 1.00 0.00 C ATOM 630 O MET A 39 3.076 -0.042 -4.573 1.00 0.00 O ATOM 631 CB MET A 39 2.072 -2.862 -5.258 1.00 0.00 C ATOM 632 CG MET A 39 2.262 -4.384 -5.166 1.00 0.00 C ATOM 633 SD MET A 39 1.048 -5.224 -4.120 1.00 0.00 S ATOM 634 CE MET A 39 1.485 -4.530 -2.506 1.00 0.00 C ATOM 0 H MET A 39 4.433 -1.934 -4.045 1.00 0.00 H new ATOM 0 HA MET A 39 3.477 -2.417 -6.807 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.814 -2.478 -4.271 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.227 -2.651 -5.913 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.213 -4.806 -6.170 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.261 -4.591 -4.782 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.568 -5.334 -1.775 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.439 -4.008 -2.581 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.712 -3.830 -2.190 1.00 0.00 H new ATOM 644 N TRP A 40 2.799 0.027 -6.797 1.00 0.00 N ATOM 645 CA TRP A 40 2.198 1.335 -6.900 1.00 0.00 C ATOM 646 C TRP A 40 0.716 1.213 -6.565 1.00 0.00 C ATOM 647 O TRP A 40 0.002 0.383 -7.151 1.00 0.00 O ATOM 648 CB TRP A 40 2.380 1.863 -8.323 1.00 0.00 C ATOM 649 CG TRP A 40 2.062 3.316 -8.445 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.830 3.871 -8.422 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.996 4.429 -8.509 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.937 5.241 -8.509 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.256 5.648 -8.525 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.401 4.525 -8.472 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.886 6.902 -8.515 1.00 0.00 C ATOM 656 CZ3 TRP A 40 5.037 5.777 -8.409 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.289 6.968 -8.442 1.00 0.00 C ATOM 0 H TRP A 40 3.016 -0.379 -7.707 1.00 0.00 H new ATOM 0 HA TRP A 40 2.671 2.030 -6.206 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.409 1.693 -8.640 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.740 1.297 -9.000 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.098 3.323 -8.347 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.140 5.876 -8.556 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.997 3.625 -8.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.299 7.807 -8.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.113 5.825 -8.334 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.788 7.925 -8.412 1.00 0.00 H new ATOM 668 N VAL A 41 0.248 2.048 -5.644 1.00 0.00 N ATOM 669 CA VAL A 41 -1.101 1.991 -5.113 1.00 0.00 C ATOM 670 C VAL A 41 -1.670 3.395 -4.917 1.00 0.00 C ATOM 671 O VAL A 41 -1.047 4.401 -5.277 1.00 0.00 O ATOM 672 CB VAL A 41 -1.105 1.180 -3.799 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.482 -0.215 -3.920 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.410 1.907 -2.636 1.00 0.00 C ATOM 0 H VAL A 41 0.810 2.797 -5.240 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.749 1.485 -5.829 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.168 1.072 -3.585 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.525 -0.718 -2.954 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.035 -0.798 -4.657 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.557 -0.123 -4.236 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.448 1.284 -1.743 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.630 2.103 -2.899 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.919 2.851 -2.441 1.00 0.00 H new ATOM 684 N THR A 42 -2.855 3.450 -4.315 1.00 0.00 N ATOM 685 CA THR A 42 -3.374 4.615 -3.625 1.00 0.00 C ATOM 686 C THR A 42 -3.717 4.160 -2.207 1.00 0.00 C ATOM 687 O THR A 42 -4.312 3.090 -2.036 1.00 0.00 O ATOM 688 CB THR A 42 -4.575 5.176 -4.394 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.182 5.401 -5.735 1.00 0.00 O ATOM 690 CG2 THR A 42 -5.076 6.474 -3.771 1.00 0.00 C ATOM 0 H THR A 42 -3.496 2.657 -4.297 1.00 0.00 H new ATOM 0 HA THR A 42 -2.653 5.430 -3.570 1.00 0.00 H new ATOM 0 HB THR A 42 -5.393 4.457 -4.353 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.940 5.759 -6.242 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.928 6.846 -4.340 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.380 6.289 -2.741 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.278 7.216 -3.786 1.00 0.00 H new ATOM 698 N ASN A 43 -3.300 4.930 -1.200 1.00 0.00 N ATOM 699 CA ASN A 43 -3.615 4.699 0.202 1.00 0.00 C ATOM 700 C ASN A 43 -4.951 5.352 0.514 1.00 0.00 C ATOM 701 O ASN A 43 -5.085 6.579 0.510 1.00 0.00 O ATOM 702 CB ASN A 43 -2.529 5.266 1.121 1.00 0.00 C ATOM 703 CG ASN A 43 -2.743 4.825 2.571 1.00 0.00 C ATOM 704 OD1 ASN A 43 -3.810 4.335 2.944 1.00 0.00 O ATOM 705 ND2 ASN A 43 -1.743 4.984 3.426 1.00 0.00 N ATOM 0 H ASN A 43 -2.717 5.754 -1.347 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.667 3.625 0.379 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.549 4.934 0.778 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.534 6.355 1.065 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.854 4.700 4.399 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.862 5.390 3.111 1.00 0.00 H new ATOM 712 N LEU A 44 -5.958 4.529 0.790 1.00 0.00 N ATOM 713 CA LEU A 44 -7.325 5.001 0.948 1.00 0.00 C ATOM 714 C LEU A 44 -7.521 5.880 2.191 1.00 0.00 C ATOM 715 O LEU A 44 -8.585 6.492 2.304 1.00 0.00 O ATOM 716 CB LEU A 44 -8.305 3.815 0.941 1.00 0.00 C ATOM 717 CG LEU A 44 -8.197 2.897 -0.296 1.00 0.00 C ATOM 718 CD1 LEU A 44 -9.311 1.850 -0.235 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.286 3.658 -1.627 1.00 0.00 C ATOM 0 H LEU A 44 -5.848 3.522 0.909 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.540 5.642 0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.137 3.217 1.836 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.322 4.201 1.002 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.212 2.430 -0.266 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.244 1.196 -1.105 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.204 1.258 0.674 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.280 2.349 -0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.203 2.954 -2.455 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.243 4.177 -1.686 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.475 4.384 -1.686 1.00 0.00 H new ATOM 731 N ARG A 45 -6.548 6.000 3.114 1.00 0.00 N ATOM 732 CA ARG A 45 -6.676 6.935 4.229 1.00 0.00 C ATOM 733 C ARG A 45 -6.782 8.386 3.791 1.00 0.00 C ATOM 734 O ARG A 45 -7.367 9.168 4.545 1.00 0.00 O ATOM 735 CB ARG A 45 -5.526 6.811 5.235 1.00 0.00 C ATOM 736 CG ARG A 45 -4.071 6.909 4.748 1.00 0.00 C ATOM 737 CD ARG A 45 -3.203 7.912 5.526 1.00 0.00 C ATOM 738 NE ARG A 45 -1.869 7.387 5.855 1.00 0.00 N ATOM 739 CZ ARG A 45 -0.751 8.129 5.943 1.00 0.00 C ATOM 740 NH1 ARG A 45 -0.622 9.307 5.335 1.00 0.00 N ATOM 741 NH2 ARG A 45 0.251 7.695 6.695 1.00 0.00 N ATOM 0 H ARG A 45 -5.679 5.466 3.104 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.611 6.650 4.710 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.669 7.585 5.989 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.636 5.851 5.738 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.612 5.923 4.815 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.072 7.190 3.695 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.093 8.822 4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.715 8.189 6.447 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.786 6.385 6.029 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.390 9.679 4.776 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.244 9.837 5.429 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.167 6.810 7.196 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.106 8.246 6.773 1.00 0.00 H new ATOM 755 N THR A 46 -6.168 8.740 2.671 1.00 0.00 N ATOM 756 CA THR A 46 -5.937 10.135 2.307 1.00 0.00 C ATOM 757 C THR A 46 -5.960 10.390 0.807 1.00 0.00 C ATOM 758 O THR A 46 -5.938 11.552 0.411 1.00 0.00 O ATOM 759 CB THR A 46 -4.574 10.574 2.859 1.00 0.00 C ATOM 760 OG1 THR A 46 -3.605 9.561 2.646 1.00 0.00 O ATOM 761 CG2 THR A 46 -4.640 10.871 4.354 1.00 0.00 C ATOM 0 H THR A 46 -5.815 8.070 1.988 1.00 0.00 H new ATOM 0 HA THR A 46 -6.756 10.710 2.739 1.00 0.00 H new ATOM 0 HB THR A 46 -4.294 11.484 2.328 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.708 9.931 2.786 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.656 11.179 4.708 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.357 11.672 4.535 1.00 0.00 H new ATOM 0 HG23 THR A 46 -4.954 9.975 4.889 1.00 0.00 H new ATOM 769 N ASP A 47 -6.000 9.346 -0.026 1.00 0.00 N ATOM 770 CA ASP A 47 -5.932 9.430 -1.486 1.00 0.00 C ATOM 771 C ASP A 47 -4.512 9.764 -1.989 1.00 0.00 C ATOM 772 O ASP A 47 -4.307 10.029 -3.180 1.00 0.00 O ATOM 773 CB ASP A 47 -7.019 10.392 -2.028 1.00 0.00 C ATOM 774 CG ASP A 47 -7.502 10.055 -3.431 1.00 0.00 C ATOM 775 OD1 ASP A 47 -7.474 8.865 -3.814 1.00 0.00 O ATOM 776 OD2 ASP A 47 -8.012 10.949 -4.138 1.00 0.00 O ATOM 0 H ASP A 47 -6.083 8.387 0.310 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.150 8.443 -1.893 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.872 10.380 -1.349 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.624 11.408 -2.025 1.00 0.00 H new ATOM 781 N GLU A 48 -3.526 9.713 -1.084 1.00 0.00 N ATOM 782 CA GLU A 48 -2.098 9.742 -1.375 1.00 0.00 C ATOM 783 C GLU A 48 -1.758 8.515 -2.232 1.00 0.00 C ATOM 784 O GLU A 48 -2.077 7.389 -1.846 1.00 0.00 O ATOM 785 CB GLU A 48 -1.299 9.715 -0.053 1.00 0.00 C ATOM 786 CG GLU A 48 -1.273 11.068 0.675 1.00 0.00 C ATOM 787 CD GLU A 48 -0.613 10.982 2.062 1.00 0.00 C ATOM 788 OE1 GLU A 48 -1.334 10.728 3.064 1.00 0.00 O ATOM 789 OE2 GLU A 48 0.610 11.227 2.193 1.00 0.00 O ATOM 0 H GLU A 48 -3.718 9.647 -0.084 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.836 10.652 -1.915 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.731 8.964 0.608 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.275 9.404 -0.263 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.735 11.794 0.065 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.293 11.437 0.784 1.00 0.00 H new ATOM 796 N GLN A 49 -1.125 8.717 -3.388 1.00 0.00 N ATOM 797 CA GLN A 49 -0.665 7.637 -4.262 1.00 0.00 C ATOM 798 C GLN A 49 0.790 7.285 -3.937 1.00 0.00 C ATOM 799 O GLN A 49 1.443 8.014 -3.189 1.00 0.00 O ATOM 800 CB GLN A 49 -0.847 8.079 -5.727 1.00 0.00 C ATOM 801 CG GLN A 49 -2.339 8.212 -6.090 1.00 0.00 C ATOM 802 CD GLN A 49 -2.662 9.386 -7.007 1.00 0.00 C ATOM 803 OE1 GLN A 49 -2.307 10.528 -6.723 1.00 0.00 O ATOM 804 NE2 GLN A 49 -3.377 9.160 -8.097 1.00 0.00 N ATOM 0 H GLN A 49 -0.914 9.648 -3.749 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.253 6.733 -4.101 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.345 9.033 -5.886 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.372 7.355 -6.389 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.667 7.290 -6.571 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.916 8.315 -5.171 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.669 8.210 -8.328 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.636 9.936 -8.707 1.00 0.00 H new ATOM 813 N GLY A 50 1.313 6.192 -4.496 1.00 0.00 N ATOM 814 CA GLY A 50 2.733 5.875 -4.414 1.00 0.00 C ATOM 815 C GLY A 50 2.995 4.462 -3.930 1.00 0.00 C ATOM 816 O GLY A 50 2.171 3.566 -4.111 1.00 0.00 O ATOM 0 H GLY A 50 0.764 5.507 -5.015 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.187 6.007 -5.396 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.219 6.581 -3.740 1.00 0.00 H new ATOM 820 N LEU A 51 4.204 4.259 -3.405 1.00 0.00 N ATOM 821 CA LEU A 51 4.828 2.950 -3.247 1.00 0.00 C ATOM 822 C LEU A 51 4.665 2.420 -1.832 1.00 0.00 C ATOM 823 O LEU A 51 4.914 3.132 -0.849 1.00 0.00 O ATOM 824 CB LEU A 51 6.322 3.036 -3.603 1.00 0.00 C ATOM 825 CG LEU A 51 6.591 2.918 -5.099 1.00 0.00 C ATOM 826 CD1 LEU A 51 6.603 1.480 -5.587 1.00 0.00 C ATOM 827 CD2 LEU A 51 5.744 3.794 -5.955 1.00 0.00 C ATOM 0 H LEU A 51 4.790 5.023 -3.070 1.00 0.00 H new ATOM 0 HA LEU A 51 4.328 2.257 -3.924 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.721 3.984 -3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.860 2.245 -3.080 1.00 0.00 H new ATOM 0 HG LEU A 51 7.604 3.304 -5.216 1.00 0.00 H new ATOM 0 HD11 LEU A 51 6.799 1.461 -6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.383 0.925 -5.065 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.635 1.020 -5.387 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.006 3.642 -7.002 1.00 0.00 H new ATOM 0 HD22 LEU A 51 4.694 3.545 -5.804 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.912 4.837 -5.687 1.00 0.00 H new ATOM 839 N ILE A 52 4.306 1.139 -1.773 1.00 0.00 N ATOM 840 CA ILE A 52 4.179 0.339 -0.557 1.00 0.00 C ATOM 841 C ILE A 52 4.727 -1.071 -0.828 1.00 0.00 C ATOM 842 O ILE A 52 4.615 -1.579 -1.951 1.00 0.00 O ATOM 843 CB ILE A 52 2.720 0.318 -0.039 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.783 -0.575 -0.872 1.00 0.00 C ATOM 845 CG2 ILE A 52 2.116 1.731 0.087 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.536 -1.942 -0.224 1.00 0.00 C ATOM 0 H ILE A 52 4.085 0.605 -2.613 1.00 0.00 H new ATOM 0 HA ILE A 52 4.769 0.792 0.240 1.00 0.00 H new ATOM 0 HB ILE A 52 2.793 -0.121 0.956 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.829 -0.065 -1.009 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.213 -0.720 -1.863 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.092 1.658 0.454 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.711 2.320 0.785 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.118 2.216 -0.889 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.869 -2.529 -0.855 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.484 -2.468 -0.111 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.079 -1.803 0.756 1.00 0.00 H new ATOM 858 N VAL A 53 5.327 -1.681 0.192 1.00 0.00 N ATOM 859 CA VAL A 53 5.935 -2.999 0.117 1.00 0.00 C ATOM 860 C VAL A 53 4.860 -4.057 0.370 1.00 0.00 C ATOM 861 O VAL A 53 4.043 -3.926 1.285 1.00 0.00 O ATOM 862 CB VAL A 53 7.127 -3.061 1.101 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.708 -3.099 2.582 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.055 -4.247 0.800 1.00 0.00 C ATOM 0 H VAL A 53 5.403 -1.257 1.117 1.00 0.00 H new ATOM 0 HA VAL A 53 6.342 -3.202 -0.873 1.00 0.00 H new ATOM 0 HB VAL A 53 7.667 -2.128 0.941 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.597 -3.142 3.211 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.137 -2.202 2.822 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.093 -3.980 2.764 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.879 -4.254 1.513 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.494 -5.178 0.883 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.451 -4.152 -0.211 1.00 0.00 H new ATOM 874 N GLU A 54 4.888 -5.148 -0.392 1.00 0.00 N ATOM 875 CA GLU A 54 3.927 -6.239 -0.254 1.00 0.00 C ATOM 876 C GLU A 54 4.203 -7.132 0.970 1.00 0.00 C ATOM 877 O GLU A 54 3.507 -8.111 1.222 1.00 0.00 O ATOM 878 CB GLU A 54 3.791 -6.983 -1.592 1.00 0.00 C ATOM 879 CG GLU A 54 4.900 -7.930 -2.054 1.00 0.00 C ATOM 880 CD GLU A 54 4.621 -8.317 -3.518 1.00 0.00 C ATOM 881 OE1 GLU A 54 3.590 -8.990 -3.781 1.00 0.00 O ATOM 882 OE2 GLU A 54 5.398 -7.899 -4.404 1.00 0.00 O ATOM 0 H GLU A 54 5.581 -5.300 -1.125 1.00 0.00 H new ATOM 0 HA GLU A 54 2.945 -5.823 -0.031 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.868 -7.561 -1.550 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.661 -6.231 -2.370 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.873 -7.447 -1.967 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.928 -8.819 -1.424 1.00 0.00 H new ATOM 889 N ASP A 55 5.197 -6.782 1.782 1.00 0.00 N ATOM 890 CA ASP A 55 5.619 -7.543 2.953 1.00 0.00 C ATOM 891 C ASP A 55 4.660 -7.449 4.151 1.00 0.00 C ATOM 892 O ASP A 55 4.692 -8.289 5.056 1.00 0.00 O ATOM 893 CB ASP A 55 7.003 -7.029 3.350 1.00 0.00 C ATOM 894 CG ASP A 55 7.617 -7.829 4.490 1.00 0.00 C ATOM 895 OD1 ASP A 55 7.960 -9.014 4.270 1.00 0.00 O ATOM 896 OD2 ASP A 55 7.820 -7.255 5.585 1.00 0.00 O ATOM 0 H ASP A 55 5.747 -5.935 1.638 1.00 0.00 H new ATOM 0 HA ASP A 55 5.628 -8.599 2.682 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.664 -7.070 2.484 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.928 -5.982 3.644 1.00 0.00 H new ATOM 901 N LEU A 56 3.809 -6.420 4.182 1.00 0.00 N ATOM 902 CA LEU A 56 3.138 -5.938 5.400 1.00 0.00 C ATOM 903 C LEU A 56 1.617 -5.855 5.234 1.00 0.00 C ATOM 904 O LEU A 56 0.938 -5.128 5.969 1.00 0.00 O ATOM 905 CB LEU A 56 3.756 -4.586 5.811 1.00 0.00 C ATOM 906 CG LEU A 56 5.237 -4.696 6.219 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.839 -3.306 6.380 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.443 -5.452 7.536 1.00 0.00 C ATOM 0 H LEU A 56 3.560 -5.887 3.349 1.00 0.00 H new ATOM 0 HA LEU A 56 3.301 -6.660 6.201 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.665 -3.885 4.981 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.186 -4.171 6.643 1.00 0.00 H new ATOM 0 HG LEU A 56 5.729 -5.254 5.422 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.886 -3.394 6.669 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.767 -2.767 5.435 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.295 -2.761 7.151 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.507 -5.495 7.768 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.917 -4.935 8.339 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.051 -6.465 7.439 1.00 0.00 H new ATOM 920 N VAL A 57 1.086 -6.595 4.263 1.00 0.00 N ATOM 921 CA VAL A 57 -0.293 -6.519 3.808 1.00 0.00 C ATOM 922 C VAL A 57 -0.902 -7.931 3.745 1.00 0.00 C ATOM 923 O VAL A 57 -0.180 -8.912 3.935 1.00 0.00 O ATOM 924 CB VAL A 57 -0.326 -5.760 2.466 1.00 0.00 C ATOM 925 CG1 VAL A 57 0.332 -4.371 2.549 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.340 -6.547 1.325 1.00 0.00 C ATOM 0 H VAL A 57 1.630 -7.291 3.753 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.914 -5.960 4.508 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.387 -5.638 2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.279 -3.884 1.575 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.192 -3.764 3.287 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.376 -4.480 2.844 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.288 -5.966 0.404 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.383 -6.738 1.575 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -0.179 -7.495 1.186 1.00 0.00 H new ATOM 936 N GLU A 58 -2.203 -8.042 3.467 1.00 0.00 N ATOM 937 CA GLU A 58 -2.940 -9.281 3.212 1.00 0.00 C ATOM 938 C GLU A 58 -3.814 -9.103 1.964 1.00 0.00 C ATOM 939 O GLU A 58 -4.258 -7.991 1.665 1.00 0.00 O ATOM 940 CB GLU A 58 -3.828 -9.657 4.415 1.00 0.00 C ATOM 941 CG GLU A 58 -4.797 -8.522 4.797 1.00 0.00 C ATOM 942 CD GLU A 58 -6.141 -8.963 5.367 1.00 0.00 C ATOM 943 OE1 GLU A 58 -6.845 -9.798 4.754 1.00 0.00 O ATOM 944 OE2 GLU A 58 -6.569 -8.437 6.426 1.00 0.00 O ATOM 0 H GLU A 58 -2.805 -7.221 3.411 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.221 -10.085 3.054 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.398 -10.555 4.178 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.196 -9.897 5.270 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.306 -7.881 5.529 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.981 -7.913 3.912 1.00 0.00 H new ATOM 951 N GLU A 59 -4.134 -10.203 1.284 1.00 0.00 N ATOM 952 CA GLU A 59 -4.779 -10.265 -0.034 1.00 0.00 C ATOM 953 C GLU A 59 -6.298 -10.041 -0.010 1.00 0.00 C ATOM 954 O GLU A 59 -7.047 -10.681 -0.754 1.00 0.00 O ATOM 955 CB GLU A 59 -4.418 -11.598 -0.726 1.00 0.00 C ATOM 956 CG GLU A 59 -4.915 -12.846 0.041 1.00 0.00 C ATOM 957 CD GLU A 59 -5.699 -13.830 -0.844 1.00 0.00 C ATOM 958 OE1 GLU A 59 -5.118 -14.411 -1.788 1.00 0.00 O ATOM 959 OE2 GLU A 59 -6.931 -13.994 -0.663 1.00 0.00 O ATOM 0 H GLU A 59 -3.940 -11.132 1.658 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.387 -9.428 -0.611 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.844 -11.604 -1.729 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -3.336 -11.658 -0.839 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.059 -13.362 0.476 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -5.549 -12.527 0.868 1.00 0.00 H new ATOM 966 N VAL A 60 -6.759 -9.144 0.853 1.00 0.00 N ATOM 967 CA VAL A 60 -8.144 -8.976 1.252 1.00 0.00 C ATOM 968 C VAL A 60 -9.129 -8.995 0.085 1.00 0.00 C ATOM 969 O VAL A 60 -8.913 -8.446 -0.998 1.00 0.00 O ATOM 970 CB VAL A 60 -8.239 -7.711 2.111 1.00 0.00 C ATOM 971 CG1 VAL A 60 -8.170 -6.414 1.291 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.486 -7.684 3.001 1.00 0.00 C ATOM 0 H VAL A 60 -6.139 -8.480 1.317 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.450 -9.839 1.844 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.358 -7.756 2.751 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.243 -5.556 1.960 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.224 -6.374 0.752 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.995 -6.390 0.579 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.496 -6.764 3.585 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.379 -7.728 2.378 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -9.471 -8.541 3.675 1.00 0.00 H new