USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 456 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+ 180:sc= -0.0439 (180deg=-0.0439) USER MOD Single : A 6 LYS NZ :NH3+ -176:sc= 0.00378 (180deg=0.00341) USER MOD Single : A 7 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-2.1) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -12:sc= -1.21! USER MOD Single : A 21 LYS NZ :NH3+ 179:sc= 0.872 (180deg=0.872) USER MOD Single : A 23 GLN : amide:sc= -24.1! C(o=-24!,f=-21!) USER MOD Single : A 26 LYS NZ :NH3+ 169:sc= -0.0301 (180deg=-0.222) USER MOD Single : A 29 ASN : amide:sc= -6.76! C(o=-6.8!,f=-10!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.264 K(o=-0.26,f=-2!) USER MOD Single : A 37 TYR OH : rot 66:sc= 0.0482 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 74:sc= 0.639 USER MOD Single : A 51 ASN : amide:sc= -0.935 K(o=-0.93,f=0.076) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 MET CE :methyl -154:sc= 0 (180deg=-0.0312) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -1.59 K(o=-1.6,f=0.24) USER MOD Single : A 58 HIS : no HD1:sc= -1.04 K(o=-1,f=0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.693 -10.499 -3.420 1.00 0.00 N ATOM 2 CA MET A 1 -0.281 -9.586 -4.079 1.00 0.00 C ATOM 3 C MET A 1 -1.085 -8.784 -3.060 1.00 0.00 C ATOM 4 O MET A 1 -1.765 -7.823 -3.419 1.00 0.00 O ATOM 5 CB MET A 1 -1.226 -10.419 -4.948 1.00 0.00 C ATOM 6 CG MET A 1 -1.432 -9.838 -6.339 1.00 0.00 C ATOM 7 SD MET A 1 0.102 -9.718 -7.280 1.00 0.00 S ATOM 8 CE MET A 1 0.090 -11.284 -8.148 1.00 0.00 C ATOM 0 H1 MET A 1 1.220 -11.026 -4.145 1.00 0.00 H new ATOM 0 H2 MET A 1 1.357 -9.942 -2.846 1.00 0.00 H new ATOM 0 H3 MET A 1 0.183 -11.167 -2.808 1.00 0.00 H new ATOM 0 HA MET A 1 0.272 -8.873 -4.691 1.00 0.00 H new ATOM 0 HB2 MET A 1 -0.829 -11.430 -5.039 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.192 -10.500 -4.449 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.141 -10.459 -6.886 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.878 -8.847 -6.252 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.979 -11.360 -8.774 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.085 -12.100 -7.426 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.801 -11.347 -8.773 1.00 0.00 H new ATOM 20 N GLU A 2 -0.984 -9.153 -1.790 1.00 0.00 N ATOM 21 CA GLU A 2 -1.685 -8.418 -0.740 1.00 0.00 C ATOM 22 C GLU A 2 -0.717 -7.985 0.367 1.00 0.00 C ATOM 23 O GLU A 2 0.238 -8.694 0.681 1.00 0.00 O ATOM 24 CB GLU A 2 -2.818 -9.237 -0.117 1.00 0.00 C ATOM 25 CG GLU A 2 -4.176 -8.956 -0.737 1.00 0.00 C ATOM 26 CD GLU A 2 -5.011 -8.004 0.098 1.00 0.00 C ATOM 27 OE1 GLU A 2 -5.332 -8.355 1.252 1.00 0.00 O ATOM 28 OE2 GLU A 2 -5.342 -6.909 -0.403 1.00 0.00 O ATOM 0 H GLU A 2 -0.432 -9.946 -1.462 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.117 -7.538 -1.218 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.591 -10.298 -0.223 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -2.864 -9.026 0.951 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.037 -8.534 -1.732 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.716 -9.895 -0.861 1.00 0.00 H new ATOM 35 N ALA A 3 -0.988 -6.835 0.978 1.00 0.00 N ATOM 36 CA ALA A 3 -0.135 -6.335 2.057 1.00 0.00 C ATOM 37 C ALA A 3 -0.942 -5.648 3.157 1.00 0.00 C ATOM 38 O ALA A 3 -2.058 -5.175 2.951 1.00 0.00 O ATOM 39 CB ALA A 3 0.903 -5.374 1.494 1.00 0.00 C ATOM 0 H ALA A 3 -1.782 -6.236 0.750 1.00 0.00 H new ATOM 0 HA ALA A 3 0.364 -7.194 2.506 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.534 -5.006 2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.519 -5.893 0.760 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.399 -4.534 1.016 1.00 0.00 H new ATOM 45 N ILE A 4 -0.311 -5.614 4.335 1.00 0.00 N ATOM 46 CA ILE A 4 -0.916 -4.989 5.513 1.00 0.00 C ATOM 47 C ILE A 4 -0.063 -3.844 6.049 1.00 0.00 C ATOM 48 O ILE A 4 1.159 -3.975 6.178 1.00 0.00 O ATOM 49 CB ILE A 4 -1.113 -5.965 6.687 1.00 0.00 C ATOM 50 CG1 ILE A 4 -1.620 -7.313 6.181 1.00 0.00 C ATOM 51 CG2 ILE A 4 -2.070 -5.379 7.713 1.00 0.00 C ATOM 52 CD1 ILE A 4 -2.999 -7.248 5.564 1.00 0.00 C ATOM 0 H ILE A 4 0.615 -6.011 4.497 1.00 0.00 H new ATOM 0 HA ILE A 4 -1.884 -4.634 5.158 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.150 -6.123 7.172 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.919 -7.702 5.443 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.635 -8.021 7.010 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.197 -6.083 8.536 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.664 -4.443 8.096 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.036 -5.191 7.244 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.294 -8.242 5.227 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.713 -6.890 6.306 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.986 -6.566 4.714 1.00 0.00 H new ATOM 64 N ALA A 5 -0.719 -2.741 6.406 1.00 0.00 N ATOM 65 CA ALA A 5 -0.027 -1.589 6.972 1.00 0.00 C ATOM 66 C ALA A 5 0.443 -1.855 8.404 1.00 0.00 C ATOM 67 O ALA A 5 -0.375 -2.050 9.305 1.00 0.00 O ATOM 68 CB ALA A 5 -0.926 -0.372 6.941 1.00 0.00 C ATOM 0 H ALA A 5 -1.728 -2.623 6.313 1.00 0.00 H new ATOM 0 HA ALA A 5 0.856 -1.404 6.361 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.398 0.481 7.366 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.203 -0.150 5.910 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.826 -0.569 7.524 1.00 0.00 H new ATOM 74 N LYS A 6 1.744 -1.776 8.626 1.00 0.00 N ATOM 75 CA LYS A 6 2.292 -1.934 9.982 1.00 0.00 C ATOM 76 C LYS A 6 2.211 -0.604 10.733 1.00 0.00 C ATOM 77 O LYS A 6 2.409 -0.536 11.946 1.00 0.00 O ATOM 78 CB LYS A 6 3.737 -2.419 9.951 1.00 0.00 C ATOM 79 CG LYS A 6 3.963 -3.604 9.037 1.00 0.00 C ATOM 80 CD LYS A 6 4.728 -3.195 7.793 1.00 0.00 C ATOM 81 CE LYS A 6 6.223 -3.430 7.949 1.00 0.00 C ATOM 82 NZ LYS A 6 6.960 -2.165 8.227 1.00 0.00 N ATOM 0 H LYS A 6 2.441 -1.606 7.901 1.00 0.00 H new ATOM 0 HA LYS A 6 1.695 -2.687 10.497 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.379 -1.598 9.632 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.042 -2.688 10.962 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.516 -4.378 9.570 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.004 -4.036 8.752 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.358 -3.759 6.937 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.545 -2.141 7.583 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.396 -4.137 8.761 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.615 -3.886 7.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.981 -2.358 8.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.762 -1.475 7.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.652 -1.778 9.142 1.00 0.00 H new ATOM 96 N HIS A 7 1.891 0.439 9.979 1.00 0.00 N ATOM 97 CA HIS A 7 1.747 1.774 10.541 1.00 0.00 C ATOM 98 C HIS A 7 0.858 2.623 9.641 1.00 0.00 C ATOM 99 O HIS A 7 0.265 2.151 8.671 1.00 0.00 O ATOM 100 CB HIS A 7 3.115 2.420 10.762 1.00 0.00 C ATOM 101 CG HIS A 7 3.840 1.836 11.939 1.00 0.00 C ATOM 102 ND1 HIS A 7 3.316 1.828 13.216 1.00 0.00 N ATOM 103 CD2 HIS A 7 5.040 1.211 12.026 1.00 0.00 C ATOM 104 CE1 HIS A 7 4.159 1.225 14.034 1.00 0.00 C ATOM 105 NE2 HIS A 7 5.212 0.839 13.338 1.00 0.00 N ATOM 0 H HIS A 7 1.726 0.385 8.974 1.00 0.00 H new ATOM 0 HA HIS A 7 1.266 1.701 11.516 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.722 2.294 9.866 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.988 3.492 10.913 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.732 1.038 11.215 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.012 1.073 15.093 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.022 0.345 13.713 1.00 0.00 H new ATOM 114 N ASP A 8 0.663 3.853 10.105 1.00 0.00 N ATOM 115 CA ASP A 8 -0.235 4.774 9.425 1.00 0.00 C ATOM 116 C ASP A 8 0.505 5.429 8.270 1.00 0.00 C ATOM 117 O ASP A 8 1.712 5.658 8.358 1.00 0.00 O ATOM 118 CB ASP A 8 -0.743 5.838 10.401 1.00 0.00 C ATOM 119 CG ASP A 8 -1.741 5.282 11.400 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.868 4.945 10.987 1.00 0.00 O ATOM 121 OD2 ASP A 8 -1.393 5.187 12.597 1.00 0.00 O ATOM 0 H ASP A 8 1.110 4.231 10.940 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.095 4.225 9.041 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.103 6.267 10.938 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.209 6.648 9.840 1.00 0.00 H new ATOM 126 N PHE A 9 -0.195 5.693 7.166 1.00 0.00 N ATOM 127 CA PHE A 9 0.471 6.289 6.016 1.00 0.00 C ATOM 128 C PHE A 9 -0.355 7.373 5.330 1.00 0.00 C ATOM 129 O PHE A 9 -1.429 7.111 4.789 1.00 0.00 O ATOM 130 CB PHE A 9 0.822 5.229 4.969 1.00 0.00 C ATOM 131 CG PHE A 9 0.757 5.698 3.544 1.00 0.00 C ATOM 132 CD1 PHE A 9 1.499 6.787 3.118 1.00 0.00 C ATOM 133 CD2 PHE A 9 -0.039 5.031 2.630 1.00 0.00 C ATOM 134 CE1 PHE A 9 1.452 7.200 1.799 1.00 0.00 C ATOM 135 CE2 PHE A 9 -0.088 5.433 1.311 1.00 0.00 C ATOM 136 CZ PHE A 9 0.656 6.522 0.894 1.00 0.00 C ATOM 0 H PHE A 9 -1.191 5.509 7.047 1.00 0.00 H new ATOM 0 HA PHE A 9 1.374 6.748 6.420 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.829 4.862 5.169 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.144 4.384 5.089 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.121 7.319 3.823 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.629 4.186 2.953 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.035 8.050 1.477 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.706 4.898 0.605 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.615 6.842 -0.137 1.00 0.00 H new ATOM 146 N SER A 10 0.232 8.554 5.244 1.00 0.00 N ATOM 147 CA SER A 10 -0.373 9.669 4.532 1.00 0.00 C ATOM 148 C SER A 10 0.512 10.035 3.347 1.00 0.00 C ATOM 149 O SER A 10 1.733 10.153 3.469 1.00 0.00 O ATOM 150 CB SER A 10 -0.591 10.848 5.477 1.00 0.00 C ATOM 151 OG SER A 10 -1.251 10.434 6.660 1.00 0.00 O ATOM 0 H SER A 10 1.137 8.768 5.663 1.00 0.00 H new ATOM 0 HA SER A 10 -1.355 9.386 4.152 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.369 11.298 5.730 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.181 11.616 4.977 1.00 0.00 H new ATOM 0 HG SER A 10 -1.378 11.206 7.251 1.00 0.00 H new ATOM 157 N ALA A 11 -0.120 10.136 2.180 1.00 0.00 N ATOM 158 CA ALA A 11 0.560 10.413 0.937 1.00 0.00 C ATOM 159 C ALA A 11 1.430 11.655 0.983 1.00 0.00 C ATOM 160 O ALA A 11 1.075 12.674 1.574 1.00 0.00 O ATOM 161 CB ALA A 11 -0.474 10.567 -0.166 1.00 0.00 C ATOM 0 H ALA A 11 -1.129 10.025 2.080 1.00 0.00 H new ATOM 0 HA ALA A 11 1.227 9.572 0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.029 10.777 -1.110 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.048 9.645 -0.258 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.146 11.390 0.077 1.00 0.00 H new ATOM 167 N THR A 12 2.612 11.508 0.404 1.00 0.00 N ATOM 168 CA THR A 12 3.598 12.574 0.369 1.00 0.00 C ATOM 169 C THR A 12 3.721 13.099 -1.065 1.00 0.00 C ATOM 170 O THR A 12 4.565 13.942 -1.373 1.00 0.00 O ATOM 171 CB THR A 12 4.924 12.087 1.001 1.00 0.00 C ATOM 172 OG1 THR A 12 4.935 12.359 2.389 1.00 0.00 O ATOM 173 CG2 THR A 12 6.189 12.690 0.413 1.00 0.00 C ATOM 0 H THR A 12 2.913 10.648 -0.054 1.00 0.00 H new ATOM 0 HA THR A 12 3.287 13.424 0.976 1.00 0.00 H new ATOM 0 HB THR A 12 4.944 11.020 0.781 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.778 12.045 2.777 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.059 12.282 0.927 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.248 12.449 -0.648 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.168 13.773 0.538 1.00 0.00 H new ATOM 181 N ALA A 13 2.822 12.630 -1.918 1.00 0.00 N ATOM 182 CA ALA A 13 2.782 13.064 -3.302 1.00 0.00 C ATOM 183 C ALA A 13 1.363 12.937 -3.841 1.00 0.00 C ATOM 184 O ALA A 13 0.491 12.343 -3.208 1.00 0.00 O ATOM 185 CB ALA A 13 3.782 12.249 -4.118 1.00 0.00 C ATOM 0 H ALA A 13 2.108 11.945 -1.671 1.00 0.00 H new ATOM 0 HA ALA A 13 3.067 14.113 -3.377 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.753 12.574 -5.158 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.785 12.399 -3.719 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.523 11.192 -4.061 1.00 0.00 H new ATOM 191 N ASP A 14 1.139 13.550 -4.993 1.00 0.00 N ATOM 192 CA ASP A 14 -0.180 13.580 -5.618 1.00 0.00 C ATOM 193 C ASP A 14 -0.635 12.208 -6.073 1.00 0.00 C ATOM 194 O ASP A 14 -1.832 11.937 -6.178 1.00 0.00 O ATOM 195 CB ASP A 14 -0.177 14.546 -6.807 1.00 0.00 C ATOM 196 CG ASP A 14 -1.370 15.482 -6.794 1.00 0.00 C ATOM 197 OD1 ASP A 14 -2.513 14.985 -6.706 1.00 0.00 O ATOM 198 OD2 ASP A 14 -1.161 16.711 -6.871 1.00 0.00 O ATOM 0 H ASP A 14 1.861 14.040 -5.521 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.886 13.924 -4.862 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.742 15.132 -6.793 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.177 13.975 -7.736 1.00 0.00 H new ATOM 203 N ASP A 15 0.323 11.386 -6.436 1.00 0.00 N ATOM 204 CA ASP A 15 0.031 10.072 -6.969 1.00 0.00 C ATOM 205 C ASP A 15 0.045 8.951 -5.929 1.00 0.00 C ATOM 206 O ASP A 15 0.163 7.773 -6.268 1.00 0.00 O ATOM 207 CB ASP A 15 1.054 9.745 -8.052 1.00 0.00 C ATOM 208 CG ASP A 15 0.878 10.603 -9.291 1.00 0.00 C ATOM 209 OD1 ASP A 15 1.382 11.746 -9.301 1.00 0.00 O ATOM 210 OD2 ASP A 15 0.230 10.133 -10.250 1.00 0.00 O ATOM 0 H ASP A 15 1.317 11.605 -6.372 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.986 10.118 -7.359 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.059 9.888 -7.654 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.966 8.694 -8.326 1.00 0.00 H new ATOM 215 N GLU A 16 -0.064 9.349 -4.651 1.00 0.00 N ATOM 216 CA GLU A 16 -0.053 8.418 -3.534 1.00 0.00 C ATOM 217 C GLU A 16 -1.416 8.338 -2.848 1.00 0.00 C ATOM 218 O GLU A 16 -2.301 9.162 -3.081 1.00 0.00 O ATOM 219 CB GLU A 16 1.018 8.837 -2.519 1.00 0.00 C ATOM 220 CG GLU A 16 2.309 9.349 -3.135 1.00 0.00 C ATOM 221 CD GLU A 16 3.470 9.354 -2.154 1.00 0.00 C ATOM 222 OE1 GLU A 16 3.402 8.618 -1.146 1.00 0.00 O ATOM 223 OE2 GLU A 16 4.446 10.097 -2.390 1.00 0.00 O ATOM 0 H GLU A 16 -0.162 10.326 -4.374 1.00 0.00 H new ATOM 0 HA GLU A 16 0.178 7.428 -3.928 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.605 9.614 -1.875 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.249 7.984 -1.881 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.567 8.729 -3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.151 10.361 -3.509 1.00 0.00 H new ATOM 230 N LEU A 17 -1.552 7.334 -1.993 1.00 0.00 N ATOM 231 CA LEU A 17 -2.798 7.129 -1.258 1.00 0.00 C ATOM 232 C LEU A 17 -2.596 7.356 0.251 1.00 0.00 C ATOM 233 O LEU A 17 -1.614 7.976 0.658 1.00 0.00 O ATOM 234 CB LEU A 17 -3.340 5.727 -1.564 1.00 0.00 C ATOM 235 CG LEU A 17 -4.826 5.650 -1.953 1.00 0.00 C ATOM 236 CD1 LEU A 17 -5.297 4.205 -1.965 1.00 0.00 C ATOM 237 CD2 LEU A 17 -5.697 6.476 -1.013 1.00 0.00 C ATOM 0 H LEU A 17 -0.822 6.651 -1.790 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.536 7.862 -1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.750 5.300 -2.375 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.181 5.098 -0.688 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.925 6.067 -2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.351 4.168 -2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.711 3.637 -2.688 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.167 3.772 -0.973 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.740 6.397 -1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.589 6.103 0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.386 7.520 -1.052 1.00 0.00 H new ATOM 249 N SER A 18 -3.515 6.850 1.081 1.00 0.00 N ATOM 250 CA SER A 18 -3.427 6.997 2.536 1.00 0.00 C ATOM 251 C SER A 18 -4.280 5.924 3.207 1.00 0.00 C ATOM 252 O SER A 18 -5.266 5.462 2.634 1.00 0.00 O ATOM 253 CB SER A 18 -3.930 8.358 3.015 1.00 0.00 C ATOM 254 OG SER A 18 -3.290 8.759 4.212 1.00 0.00 O ATOM 0 H SER A 18 -4.334 6.331 0.765 1.00 0.00 H new ATOM 0 HA SER A 18 -2.375 6.900 2.802 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.754 9.104 2.240 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.007 8.312 3.175 1.00 0.00 H new ATOM 0 HG SER A 18 -2.803 7.999 4.593 1.00 0.00 H new ATOM 260 N PHE A 19 -3.904 5.543 4.430 1.00 0.00 N ATOM 261 CA PHE A 19 -4.650 4.537 5.187 1.00 0.00 C ATOM 262 C PHE A 19 -4.235 4.530 6.669 1.00 0.00 C ATOM 263 O PHE A 19 -3.306 5.233 7.067 1.00 0.00 O ATOM 264 CB PHE A 19 -4.448 3.164 4.542 1.00 0.00 C ATOM 265 CG PHE A 19 -5.699 2.319 4.445 1.00 0.00 C ATOM 266 CD1 PHE A 19 -6.738 2.474 5.352 1.00 0.00 C ATOM 267 CD2 PHE A 19 -5.824 1.351 3.457 1.00 0.00 C ATOM 268 CE1 PHE A 19 -7.870 1.687 5.280 1.00 0.00 C ATOM 269 CE2 PHE A 19 -6.960 0.563 3.377 1.00 0.00 C ATOM 270 CZ PHE A 19 -7.981 0.731 4.291 1.00 0.00 C ATOM 0 H PHE A 19 -3.088 5.916 4.916 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.711 4.786 5.159 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.043 3.305 3.540 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.700 2.616 5.114 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.660 3.222 6.127 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.026 1.211 2.743 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -8.667 1.819 5.996 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -7.047 -0.182 2.600 1.00 0.00 H new ATOM 0 HZ PHE A 19 -8.866 0.115 4.232 1.00 0.00 H new ATOM 280 N ARG A 20 -4.961 3.760 7.481 1.00 0.00 N ATOM 281 CA ARG A 20 -4.720 3.680 8.921 1.00 0.00 C ATOM 282 C ARG A 20 -4.155 2.318 9.320 1.00 0.00 C ATOM 283 O ARG A 20 -4.335 1.329 8.611 1.00 0.00 O ATOM 284 CB ARG A 20 -6.038 3.938 9.662 1.00 0.00 C ATOM 285 CG ARG A 20 -6.846 5.097 9.089 1.00 0.00 C ATOM 286 CD ARG A 20 -6.315 6.441 9.567 1.00 0.00 C ATOM 287 NE ARG A 20 -7.384 7.424 9.748 1.00 0.00 N ATOM 288 CZ ARG A 20 -7.800 8.264 8.800 1.00 0.00 C ATOM 289 NH1 ARG A 20 -7.255 8.240 7.591 1.00 0.00 N ATOM 290 NH2 ARG A 20 -8.770 9.131 9.063 1.00 0.00 N ATOM 0 H ARG A 20 -5.732 3.175 7.158 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.982 4.435 9.192 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.645 3.033 9.631 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.821 4.141 10.711 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.815 5.059 8.000 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.891 4.993 9.382 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.784 6.306 10.509 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.592 6.822 8.846 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.841 7.469 10.659 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.511 7.575 7.380 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.580 8.887 6.872 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.196 9.154 9.989 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.089 9.774 8.339 1.00 0.00 H new ATOM 304 N LYS A 21 -3.453 2.284 10.452 1.00 0.00 N ATOM 305 CA LYS A 21 -2.843 1.049 10.937 1.00 0.00 C ATOM 306 C LYS A 21 -3.807 -0.138 10.825 1.00 0.00 C ATOM 307 O LYS A 21 -4.988 -0.042 11.161 1.00 0.00 O ATOM 308 CB LYS A 21 -2.284 1.245 12.362 1.00 0.00 C ATOM 309 CG LYS A 21 -2.836 0.302 13.433 1.00 0.00 C ATOM 310 CD LYS A 21 -3.575 1.066 14.526 1.00 0.00 C ATOM 311 CE LYS A 21 -4.942 0.459 14.811 1.00 0.00 C ATOM 312 NZ LYS A 21 -5.943 0.841 13.777 1.00 0.00 N ATOM 0 H LYS A 21 -3.293 3.096 11.048 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.996 0.803 10.296 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.201 1.128 12.326 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.483 2.271 12.671 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.511 -0.418 12.971 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.018 -0.266 13.875 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.979 1.064 15.438 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.694 2.107 14.225 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.856 -0.627 14.850 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.288 0.787 15.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.856 0.395 13.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.056 1.875 13.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.617 0.520 12.843 1.00 0.00 H new ATOM 326 N GLY A 22 -3.265 -1.261 10.349 1.00 0.00 N ATOM 327 CA GLY A 22 -4.034 -2.488 10.207 1.00 0.00 C ATOM 328 C GLY A 22 -4.843 -2.575 8.935 1.00 0.00 C ATOM 329 O GLY A 22 -5.662 -3.485 8.785 1.00 0.00 O ATOM 0 H GLY A 22 -2.291 -1.341 10.056 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.351 -3.337 10.247 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.708 -2.580 11.059 1.00 0.00 H new ATOM 333 N GLN A 23 -4.653 -1.638 8.025 1.00 0.00 N ATOM 334 CA GLN A 23 -5.417 -1.620 6.786 1.00 0.00 C ATOM 335 C GLN A 23 -4.926 -2.606 5.719 1.00 0.00 C ATOM 336 O GLN A 23 -3.781 -3.056 5.773 1.00 0.00 O ATOM 337 CB GLN A 23 -5.352 -0.236 6.138 1.00 0.00 C ATOM 338 CG GLN A 23 -3.950 0.354 6.104 1.00 0.00 C ATOM 339 CD GLN A 23 -3.319 0.261 4.731 1.00 0.00 C ATOM 340 OE1 GLN A 23 -2.581 1.149 4.307 1.00 0.00 O ATOM 341 NE2 GLN A 23 -3.619 -0.820 4.029 1.00 0.00 N ATOM 0 H GLN A 23 -3.978 -0.879 8.118 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.425 -1.903 7.091 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.734 -0.302 5.119 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.010 0.442 6.682 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.991 1.399 6.412 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.322 -0.167 6.826 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.236 -1.530 4.424 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.233 -0.944 3.093 1.00 0.00 H new ATOM 350 N ILE A 24 -5.780 -2.959 4.762 1.00 0.00 N ATOM 351 CA ILE A 24 -5.394 -3.909 3.720 1.00 0.00 C ATOM 352 C ILE A 24 -5.261 -3.251 2.334 1.00 0.00 C ATOM 353 O ILE A 24 -6.262 -2.938 1.687 1.00 0.00 O ATOM 354 CB ILE A 24 -6.404 -5.076 3.656 1.00 0.00 C ATOM 355 CG1 ILE A 24 -6.106 -6.090 4.764 1.00 0.00 C ATOM 356 CG2 ILE A 24 -6.364 -5.757 2.293 1.00 0.00 C ATOM 357 CD1 ILE A 24 -6.244 -5.536 6.167 1.00 0.00 C ATOM 0 H ILE A 24 -6.734 -2.607 4.685 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.409 -4.290 3.991 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.405 -4.671 3.804 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.779 -6.940 4.653 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.092 -6.467 4.633 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -7.084 -6.575 2.274 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.616 -5.034 1.517 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.364 -6.150 2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.016 -6.318 6.891 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.551 -4.705 6.300 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.265 -5.186 6.321 1.00 0.00 H new ATOM 369 N LEU A 25 -4.013 -3.073 1.886 1.00 0.00 N ATOM 370 CA LEU A 25 -3.722 -2.474 0.573 1.00 0.00 C ATOM 371 C LEU A 25 -3.558 -3.564 -0.482 1.00 0.00 C ATOM 372 O LEU A 25 -2.891 -4.571 -0.243 1.00 0.00 O ATOM 373 CB LEU A 25 -2.415 -1.661 0.623 1.00 0.00 C ATOM 374 CG LEU A 25 -2.490 -0.284 1.295 1.00 0.00 C ATOM 375 CD1 LEU A 25 -1.247 -0.039 2.143 1.00 0.00 C ATOM 376 CD2 LEU A 25 -2.658 0.831 0.270 1.00 0.00 C ATOM 0 H LEU A 25 -3.182 -3.336 2.415 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.556 -1.821 0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.664 -2.254 1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.060 -1.523 -0.398 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.368 -0.278 1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.315 0.942 2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.175 -0.807 2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.361 -0.077 1.509 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.707 1.792 0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.809 0.828 -0.414 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.578 0.672 -0.293 1.00 0.00 H new ATOM 388 N LYS A 26 -4.123 -3.352 -1.666 1.00 0.00 N ATOM 389 CA LYS A 26 -4.008 -4.320 -2.749 1.00 0.00 C ATOM 390 C LYS A 26 -2.802 -4.011 -3.626 1.00 0.00 C ATOM 391 O LYS A 26 -2.737 -2.949 -4.235 1.00 0.00 O ATOM 392 CB LYS A 26 -5.279 -4.295 -3.597 1.00 0.00 C ATOM 393 CG LYS A 26 -6.096 -5.570 -3.509 1.00 0.00 C ATOM 394 CD LYS A 26 -7.241 -5.438 -2.514 1.00 0.00 C ATOM 395 CE LYS A 26 -8.224 -4.341 -2.908 1.00 0.00 C ATOM 396 NZ LYS A 26 -8.682 -4.464 -4.320 1.00 0.00 N ATOM 0 H LYS A 26 -4.664 -2.519 -1.899 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.875 -5.311 -2.314 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.898 -3.455 -3.283 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.007 -4.119 -4.638 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.496 -5.815 -4.493 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.450 -6.396 -3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.770 -6.389 -2.443 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.837 -5.223 -1.525 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.088 -4.377 -2.245 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.754 -3.368 -2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.480 -3.818 -4.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.901 -4.219 -4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.985 -5.442 -4.503 1.00 0.00 H new ATOM 410 N ILE A 27 -1.929 -4.998 -3.807 1.00 0.00 N ATOM 411 CA ILE A 27 -0.770 -4.837 -4.678 1.00 0.00 C ATOM 412 C ILE A 27 -1.088 -5.157 -6.135 1.00 0.00 C ATOM 413 O ILE A 27 -1.717 -6.169 -6.443 1.00 0.00 O ATOM 414 CB ILE A 27 0.396 -5.732 -4.218 1.00 0.00 C ATOM 415 CG1 ILE A 27 0.630 -5.571 -2.716 1.00 0.00 C ATOM 416 CG2 ILE A 27 1.660 -5.402 -4.997 1.00 0.00 C ATOM 417 CD1 ILE A 27 1.056 -4.175 -2.310 1.00 0.00 C ATOM 0 H ILE A 27 -2.002 -5.914 -3.364 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.484 -3.788 -4.609 1.00 0.00 H new ATOM 0 HB ILE A 27 0.135 -6.772 -4.416 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.286 -5.830 -2.185 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.394 -6.281 -2.399 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.474 -6.044 -4.659 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.486 -5.567 -6.060 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.928 -4.359 -4.831 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.203 -4.139 -1.231 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.989 -3.919 -2.812 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.283 -3.461 -2.595 1.00 0.00 H new ATOM 429 N LEU A 28 -0.629 -4.277 -7.019 1.00 0.00 N ATOM 430 CA LEU A 28 -0.829 -4.425 -8.461 1.00 0.00 C ATOM 431 C LEU A 28 0.475 -4.157 -9.212 1.00 0.00 C ATOM 432 O LEU A 28 0.812 -4.857 -10.168 1.00 0.00 O ATOM 433 CB LEU A 28 -1.926 -3.472 -8.944 1.00 0.00 C ATOM 434 CG LEU A 28 -3.305 -3.715 -8.328 1.00 0.00 C ATOM 435 CD1 LEU A 28 -4.328 -2.763 -8.921 1.00 0.00 C ATOM 436 CD2 LEU A 28 -3.740 -5.160 -8.534 1.00 0.00 C ATOM 0 H LEU A 28 -0.107 -3.440 -6.758 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.141 -5.449 -8.665 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.621 -2.449 -8.725 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.008 -3.555 -10.028 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.238 -3.527 -7.256 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.303 -2.950 -8.471 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.027 -1.735 -8.720 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.389 -2.919 -9.998 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.723 -5.311 -8.088 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.788 -5.377 -9.601 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.020 -5.828 -8.060 1.00 0.00 H new ATOM 448 N ASN A 29 1.206 -3.148 -8.758 1.00 0.00 N ATOM 449 CA ASN A 29 2.475 -2.786 -9.377 1.00 0.00 C ATOM 450 C ASN A 29 3.399 -2.107 -8.370 1.00 0.00 C ATOM 451 O ASN A 29 2.950 -1.325 -7.534 1.00 0.00 O ATOM 452 CB ASN A 29 2.227 -1.862 -10.577 1.00 0.00 C ATOM 453 CG ASN A 29 1.268 -0.734 -10.281 1.00 0.00 C ATOM 454 OD1 ASN A 29 0.219 -0.935 -9.668 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.627 0.463 -10.723 1.00 0.00 N ATOM 0 H ASN A 29 0.943 -2.565 -7.963 1.00 0.00 H new ATOM 0 HA ASN A 29 2.962 -3.698 -9.722 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.178 -1.443 -10.905 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.836 -2.453 -11.405 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.023 1.269 -10.560 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.507 0.578 -11.226 1.00 0.00 H new ATOM 462 N MET A 30 4.697 -2.352 -8.493 1.00 0.00 N ATOM 463 CA MET A 30 5.675 -1.735 -7.606 1.00 0.00 C ATOM 464 C MET A 30 6.125 -0.373 -8.138 1.00 0.00 C ATOM 465 O MET A 30 6.845 0.354 -7.462 1.00 0.00 O ATOM 466 CB MET A 30 6.884 -2.660 -7.446 1.00 0.00 C ATOM 467 CG MET A 30 6.584 -3.912 -6.634 1.00 0.00 C ATOM 468 SD MET A 30 8.072 -4.832 -6.190 1.00 0.00 S ATOM 469 CE MET A 30 7.375 -6.428 -5.769 1.00 0.00 C ATOM 0 H MET A 30 5.097 -2.972 -9.197 1.00 0.00 H new ATOM 0 HA MET A 30 5.204 -1.578 -6.635 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.241 -2.953 -8.433 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.692 -2.109 -6.965 1.00 0.00 H new ATOM 0 HG2 MET A 30 6.052 -3.631 -5.725 1.00 0.00 H new ATOM 0 HG3 MET A 30 5.919 -4.560 -7.206 1.00 0.00 H new ATOM 0 HE1 MET A 30 8.174 -7.107 -5.473 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.673 -6.312 -4.943 1.00 0.00 H new ATOM 0 HE3 MET A 30 6.853 -6.837 -6.634 1.00 0.00 H new ATOM 479 N GLU A 31 5.687 -0.039 -9.353 1.00 0.00 N ATOM 480 CA GLU A 31 6.014 1.212 -9.992 1.00 0.00 C ATOM 481 C GLU A 31 7.385 1.160 -10.644 1.00 0.00 C ATOM 482 O GLU A 31 7.704 0.208 -11.360 1.00 0.00 O ATOM 483 CB GLU A 31 5.933 2.384 -8.998 1.00 0.00 C ATOM 484 CG GLU A 31 5.752 3.737 -9.668 1.00 0.00 C ATOM 485 CD GLU A 31 6.162 4.891 -8.773 1.00 0.00 C ATOM 486 OE1 GLU A 31 7.090 4.711 -7.956 1.00 0.00 O ATOM 487 OE2 GLU A 31 5.555 5.976 -8.891 1.00 0.00 O ATOM 0 H GLU A 31 5.090 -0.644 -9.917 1.00 0.00 H new ATOM 0 HA GLU A 31 5.274 1.378 -10.775 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.102 2.213 -8.313 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.842 2.404 -8.397 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.341 3.766 -10.585 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.708 3.859 -9.956 1.00 0.00 H new ATOM 494 N ASP A 32 8.191 2.183 -10.419 1.00 0.00 N ATOM 495 CA ASP A 32 9.514 2.242 -11.015 1.00 0.00 C ATOM 496 C ASP A 32 10.652 1.913 -10.070 1.00 0.00 C ATOM 497 O ASP A 32 11.826 2.022 -10.428 1.00 0.00 O ATOM 498 CB ASP A 32 9.764 3.467 -11.917 1.00 0.00 C ATOM 499 CG ASP A 32 9.438 4.778 -11.222 1.00 0.00 C ATOM 500 OD1 ASP A 32 10.240 5.212 -10.367 1.00 0.00 O ATOM 501 OD2 ASP A 32 8.382 5.370 -11.530 1.00 0.00 O ATOM 0 H ASP A 32 7.954 2.981 -9.830 1.00 0.00 H new ATOM 0 HA ASP A 32 9.511 1.406 -11.714 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.808 3.476 -12.231 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.160 3.378 -12.820 1.00 0.00 H new ATOM 506 N ASP A 33 10.295 1.539 -8.847 1.00 0.00 N ATOM 507 CA ASP A 33 11.320 1.260 -7.874 1.00 0.00 C ATOM 508 C ASP A 33 10.794 0.431 -6.712 1.00 0.00 C ATOM 509 O ASP A 33 9.591 0.339 -6.472 1.00 0.00 O ATOM 510 CB ASP A 33 11.906 2.598 -7.424 1.00 0.00 C ATOM 511 CG ASP A 33 10.867 3.485 -6.769 1.00 0.00 C ATOM 512 OD1 ASP A 33 9.727 3.533 -7.276 1.00 0.00 O ATOM 513 OD2 ASP A 33 11.192 4.130 -5.751 1.00 0.00 O ATOM 0 H ASP A 33 9.335 1.427 -8.522 1.00 0.00 H new ATOM 0 HA ASP A 33 12.105 0.649 -8.320 1.00 0.00 H new ATOM 0 HB2 ASP A 33 12.722 2.419 -6.724 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.332 3.114 -8.284 1.00 0.00 H new ATOM 518 N SER A 34 11.733 -0.110 -5.973 1.00 0.00 N ATOM 519 CA SER A 34 11.450 -0.912 -4.793 1.00 0.00 C ATOM 520 C SER A 34 10.899 -0.074 -3.634 1.00 0.00 C ATOM 521 O SER A 34 10.348 -0.657 -2.697 1.00 0.00 O ATOM 522 CB SER A 34 12.742 -1.611 -4.344 1.00 0.00 C ATOM 523 OG SER A 34 12.992 -2.762 -5.132 1.00 0.00 O ATOM 0 H SER A 34 12.728 -0.008 -6.171 1.00 0.00 H new ATOM 0 HA SER A 34 10.685 -1.640 -5.062 1.00 0.00 H new ATOM 0 HB2 SER A 34 13.581 -0.920 -4.425 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.662 -1.894 -3.294 1.00 0.00 H new ATOM 0 HG SER A 34 13.820 -3.191 -4.831 1.00 0.00 H new ATOM 529 N ASN A 35 11.121 1.242 -3.583 1.00 0.00 N ATOM 530 CA ASN A 35 10.677 2.007 -2.410 1.00 0.00 C ATOM 531 C ASN A 35 9.224 2.471 -2.483 1.00 0.00 C ATOM 532 O ASN A 35 8.563 2.594 -1.454 1.00 0.00 O ATOM 533 CB ASN A 35 11.607 3.190 -2.132 1.00 0.00 C ATOM 534 CG ASN A 35 12.045 3.265 -0.684 1.00 0.00 C ATOM 535 OD1 ASN A 35 11.517 2.561 0.178 1.00 0.00 O ATOM 536 ND2 ASN A 35 13.016 4.126 -0.409 1.00 0.00 N ATOM 0 H ASN A 35 11.587 1.786 -4.309 1.00 0.00 H new ATOM 0 HA ASN A 35 10.729 1.308 -1.575 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.488 3.112 -2.770 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.100 4.116 -2.402 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.354 4.225 0.548 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.425 4.689 -1.155 1.00 0.00 H new ATOM 543 N TRP A 36 8.717 2.713 -3.673 1.00 0.00 N ATOM 544 CA TRP A 36 7.323 3.128 -3.802 1.00 0.00 C ATOM 545 C TRP A 36 6.541 2.015 -4.486 1.00 0.00 C ATOM 546 O TRP A 36 6.995 1.479 -5.493 1.00 0.00 O ATOM 547 CB TRP A 36 7.218 4.426 -4.600 1.00 0.00 C ATOM 548 CG TRP A 36 7.851 5.587 -3.885 1.00 0.00 C ATOM 549 CD1 TRP A 36 8.948 6.292 -4.286 1.00 0.00 C ATOM 550 CD2 TRP A 36 7.434 6.169 -2.637 1.00 0.00 C ATOM 551 NE1 TRP A 36 9.241 7.275 -3.371 1.00 0.00 N ATOM 552 CE2 TRP A 36 8.330 7.219 -2.349 1.00 0.00 C ATOM 553 CE3 TRP A 36 6.397 5.906 -1.733 1.00 0.00 C ATOM 554 CZ2 TRP A 36 8.217 8.005 -1.204 1.00 0.00 C ATOM 555 CZ3 TRP A 36 6.288 6.689 -0.597 1.00 0.00 C ATOM 556 CH2 TRP A 36 7.196 7.724 -0.339 1.00 0.00 C ATOM 0 H TRP A 36 9.230 2.634 -4.551 1.00 0.00 H new ATOM 0 HA TRP A 36 6.906 3.313 -2.812 1.00 0.00 H new ATOM 0 HB2 TRP A 36 7.698 4.294 -5.570 1.00 0.00 H new ATOM 0 HB3 TRP A 36 6.168 4.648 -4.792 1.00 0.00 H new ATOM 0 HD1 TRP A 36 9.506 6.105 -5.192 1.00 0.00 H new ATOM 0 HE1 TRP A 36 10.012 7.939 -3.441 1.00 0.00 H new ATOM 0 HE3 TRP A 36 5.695 5.107 -1.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 8.912 8.808 -1.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 5.488 6.499 0.103 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.087 8.311 0.561 1.00 0.00 H new ATOM 567 N TYR A 37 5.384 1.642 -3.940 1.00 0.00 N ATOM 568 CA TYR A 37 4.567 0.574 -4.512 1.00 0.00 C ATOM 569 C TYR A 37 3.177 1.095 -4.840 1.00 0.00 C ATOM 570 O TYR A 37 2.794 2.173 -4.395 1.00 0.00 O ATOM 571 CB TYR A 37 4.458 -0.599 -3.534 1.00 0.00 C ATOM 572 CG TYR A 37 5.743 -1.373 -3.343 1.00 0.00 C ATOM 573 CD1 TYR A 37 6.742 -1.365 -4.308 1.00 0.00 C ATOM 574 CD2 TYR A 37 5.951 -2.119 -2.191 1.00 0.00 C ATOM 575 CE1 TYR A 37 7.909 -2.081 -4.131 1.00 0.00 C ATOM 576 CE2 TYR A 37 7.115 -2.836 -2.006 1.00 0.00 C ATOM 577 CZ TYR A 37 8.091 -2.815 -2.978 1.00 0.00 C ATOM 578 OH TYR A 37 9.251 -3.532 -2.797 1.00 0.00 O ATOM 0 H TYR A 37 4.991 2.066 -3.100 1.00 0.00 H new ATOM 0 HA TYR A 37 5.046 0.228 -5.428 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.129 -0.220 -2.566 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.686 -1.282 -3.889 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.604 -0.789 -5.211 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.188 -2.138 -1.426 1.00 0.00 H new ATOM 0 HE1 TYR A 37 8.675 -2.066 -4.892 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.260 -3.411 -1.103 1.00 0.00 H new ATOM 0 HH TYR A 37 10.008 -2.915 -2.718 1.00 0.00 H new ATOM 588 N ARG A 38 2.419 0.335 -5.621 1.00 0.00 N ATOM 589 CA ARG A 38 1.076 0.756 -5.992 1.00 0.00 C ATOM 590 C ARG A 38 0.003 -0.157 -5.414 1.00 0.00 C ATOM 591 O ARG A 38 0.002 -1.368 -5.657 1.00 0.00 O ATOM 592 CB ARG A 38 0.938 0.833 -7.509 1.00 0.00 C ATOM 593 CG ARG A 38 1.579 2.067 -8.101 1.00 0.00 C ATOM 594 CD ARG A 38 0.771 3.308 -7.791 1.00 0.00 C ATOM 595 NE ARG A 38 1.559 4.508 -8.005 1.00 0.00 N ATOM 596 CZ ARG A 38 1.094 5.617 -8.561 1.00 0.00 C ATOM 597 NH1 ARG A 38 -0.176 5.709 -8.936 1.00 0.00 N ATOM 598 NH2 ARG A 38 1.905 6.645 -8.733 1.00 0.00 N ATOM 0 H ARG A 38 2.707 -0.565 -6.005 1.00 0.00 H new ATOM 0 HA ARG A 38 0.925 1.748 -5.566 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.390 -0.053 -7.954 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.119 0.818 -7.773 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.589 2.180 -7.706 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.670 1.950 -9.181 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.118 3.335 -8.422 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.427 3.274 -6.757 1.00 0.00 H new ATOM 0 HE ARG A 38 2.535 4.497 -7.708 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.807 4.920 -8.797 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.521 6.569 -9.363 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.880 6.581 -8.439 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.557 7.503 -9.160 1.00 0.00 H new ATOM 612 N ALA A 39 -0.963 0.453 -4.725 1.00 0.00 N ATOM 613 CA ALA A 39 -2.068 -0.304 -4.151 1.00 0.00 C ATOM 614 C ALA A 39 -3.420 0.370 -4.344 1.00 0.00 C ATOM 615 O ALA A 39 -3.526 1.594 -4.426 1.00 0.00 O ATOM 616 CB ALA A 39 -1.833 -0.543 -2.668 1.00 0.00 C ATOM 0 H ALA A 39 -1.000 1.458 -4.554 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.098 -1.253 -4.687 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.667 -1.110 -2.254 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.909 -1.105 -2.532 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.754 0.415 -2.153 1.00 0.00 H new ATOM 622 N GLU A 40 -4.453 -0.459 -4.383 1.00 0.00 N ATOM 623 CA GLU A 40 -5.823 0.006 -4.528 1.00 0.00 C ATOM 624 C GLU A 40 -6.546 -0.084 -3.188 1.00 0.00 C ATOM 625 O GLU A 40 -6.359 -1.053 -2.447 1.00 0.00 O ATOM 626 CB GLU A 40 -6.567 -0.872 -5.531 1.00 0.00 C ATOM 627 CG GLU A 40 -7.440 -0.078 -6.484 1.00 0.00 C ATOM 628 CD GLU A 40 -8.753 -0.769 -6.784 1.00 0.00 C ATOM 629 OE1 GLU A 40 -8.732 -1.982 -7.080 1.00 0.00 O ATOM 630 OE2 GLU A 40 -9.802 -0.098 -6.725 1.00 0.00 O ATOM 0 H GLU A 40 -4.364 -1.473 -4.315 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.802 1.039 -4.876 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.843 -1.449 -6.106 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.187 -1.587 -4.990 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.640 0.904 -6.055 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.899 0.086 -7.416 1.00 0.00 H new ATOM 637 N LEU A 41 -7.376 0.912 -2.880 1.00 0.00 N ATOM 638 CA LEU A 41 -8.138 0.932 -1.638 1.00 0.00 C ATOM 639 C LEU A 41 -9.456 1.689 -1.846 1.00 0.00 C ATOM 640 O LEU A 41 -9.494 2.727 -2.508 1.00 0.00 O ATOM 641 CB LEU A 41 -7.305 1.564 -0.516 1.00 0.00 C ATOM 642 CG LEU A 41 -8.048 2.533 0.406 1.00 0.00 C ATOM 643 CD1 LEU A 41 -9.033 1.784 1.292 1.00 0.00 C ATOM 644 CD2 LEU A 41 -7.053 3.316 1.241 1.00 0.00 C ATOM 0 H LEU A 41 -7.536 1.720 -3.481 1.00 0.00 H new ATOM 0 HA LEU A 41 -8.375 -0.090 -1.344 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.885 0.763 0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.466 2.094 -0.967 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.617 3.234 -0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -9.551 2.492 1.940 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -9.760 1.264 0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -8.495 1.060 1.903 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.589 4.004 1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.463 2.627 1.845 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.392 3.881 0.584 1.00 0.00 H new ATOM 656 N ASP A 42 -10.545 1.079 -1.383 1.00 0.00 N ATOM 657 CA ASP A 42 -11.889 1.631 -1.559 1.00 0.00 C ATOM 658 C ASP A 42 -12.181 1.978 -3.018 1.00 0.00 C ATOM 659 O ASP A 42 -12.939 2.905 -3.301 1.00 0.00 O ATOM 660 CB ASP A 42 -12.081 2.872 -0.684 1.00 0.00 C ATOM 661 CG ASP A 42 -13.424 2.871 0.020 1.00 0.00 C ATOM 662 OD1 ASP A 42 -14.460 2.856 -0.679 1.00 0.00 O ATOM 663 OD2 ASP A 42 -13.444 2.882 1.268 1.00 0.00 O ATOM 0 H ASP A 42 -10.523 0.193 -0.878 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.593 0.858 -1.251 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -11.283 2.919 0.058 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -11.996 3.767 -1.301 1.00 0.00 H new ATOM 668 N GLY A 43 -11.587 1.233 -3.941 1.00 0.00 N ATOM 669 CA GLY A 43 -11.819 1.493 -5.354 1.00 0.00 C ATOM 670 C GLY A 43 -10.941 2.605 -5.908 1.00 0.00 C ATOM 671 O GLY A 43 -11.216 3.142 -6.981 1.00 0.00 O ATOM 0 H GLY A 43 -10.953 0.459 -3.742 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.638 0.579 -5.920 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.866 1.757 -5.502 1.00 0.00 H new ATOM 675 N LYS A 44 -9.917 2.986 -5.154 1.00 0.00 N ATOM 676 CA LYS A 44 -9.015 4.062 -5.554 1.00 0.00 C ATOM 677 C LYS A 44 -7.590 3.528 -5.649 1.00 0.00 C ATOM 678 O LYS A 44 -7.148 2.783 -4.776 1.00 0.00 O ATOM 679 CB LYS A 44 -9.071 5.186 -4.517 1.00 0.00 C ATOM 680 CG LYS A 44 -9.140 6.577 -5.130 1.00 0.00 C ATOM 681 CD LYS A 44 -8.351 7.587 -4.313 1.00 0.00 C ATOM 682 CE LYS A 44 -9.264 8.428 -3.433 1.00 0.00 C ATOM 683 NZ LYS A 44 -8.550 8.978 -2.247 1.00 0.00 N ATOM 0 H LYS A 44 -9.688 2.562 -4.255 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.321 4.448 -6.526 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.941 5.036 -3.878 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.191 5.123 -3.877 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.750 6.547 -6.147 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.180 6.895 -5.197 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.624 7.065 -3.691 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -7.788 8.238 -4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -9.677 9.249 -4.020 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -10.105 7.820 -3.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.210 9.544 -1.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.178 8.195 -1.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.763 9.579 -2.564 1.00 0.00 H new ATOM 697 N GLU A 45 -6.852 3.957 -6.668 1.00 0.00 N ATOM 698 CA GLU A 45 -5.467 3.531 -6.825 1.00 0.00 C ATOM 699 C GLU A 45 -4.497 4.656 -6.473 1.00 0.00 C ATOM 700 O GLU A 45 -4.791 5.841 -6.620 1.00 0.00 O ATOM 701 CB GLU A 45 -5.215 3.030 -8.250 1.00 0.00 C ATOM 702 CG GLU A 45 -3.822 2.476 -8.465 1.00 0.00 C ATOM 703 CD GLU A 45 -3.712 1.034 -8.022 1.00 0.00 C ATOM 704 OE1 GLU A 45 -4.552 0.220 -8.458 1.00 0.00 O ATOM 705 OE2 GLU A 45 -2.796 0.720 -7.235 1.00 0.00 O ATOM 0 H GLU A 45 -7.187 4.594 -7.391 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.291 2.709 -6.131 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.945 2.256 -8.487 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.382 3.850 -8.948 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.560 2.552 -9.520 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.102 3.081 -7.914 1.00 0.00 H new ATOM 712 N GLY A 46 -3.379 4.230 -5.886 1.00 0.00 N ATOM 713 CA GLY A 46 -2.362 5.154 -5.408 1.00 0.00 C ATOM 714 C GLY A 46 -1.194 4.409 -4.780 1.00 0.00 C ATOM 715 O GLY A 46 -1.389 3.392 -4.115 1.00 0.00 O ATOM 0 H GLY A 46 -3.158 3.246 -5.732 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.004 5.765 -6.236 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.799 5.833 -4.676 1.00 0.00 H new ATOM 719 N LEU A 47 -0.004 4.999 -4.858 1.00 0.00 N ATOM 720 CA LEU A 47 1.198 4.411 -4.255 1.00 0.00 C ATOM 721 C LEU A 47 1.236 4.505 -2.723 1.00 0.00 C ATOM 722 O LEU A 47 0.518 5.291 -2.104 1.00 0.00 O ATOM 723 CB LEU A 47 2.461 5.060 -4.836 1.00 0.00 C ATOM 724 CG LEU A 47 2.770 6.466 -4.329 1.00 0.00 C ATOM 725 CD1 LEU A 47 3.600 6.416 -3.054 1.00 0.00 C ATOM 726 CD2 LEU A 47 3.473 7.282 -5.407 1.00 0.00 C ATOM 0 H LEU A 47 0.158 5.887 -5.334 1.00 0.00 H new ATOM 0 HA LEU A 47 1.163 3.351 -4.505 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.313 4.417 -4.615 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.363 5.097 -5.921 1.00 0.00 H new ATOM 0 HG LEU A 47 1.826 6.957 -4.092 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.806 7.431 -2.714 1.00 0.00 H new ATOM 0 HD12 LEU A 47 3.049 5.880 -2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.540 5.902 -3.252 1.00 0.00 H new ATOM 0 HD21 LEU A 47 3.685 8.281 -5.027 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.407 6.793 -5.682 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.830 7.356 -6.284 1.00 0.00 H new ATOM 738 N ILE A 48 2.109 3.671 -2.150 1.00 0.00 N ATOM 739 CA ILE A 48 2.309 3.597 -0.690 1.00 0.00 C ATOM 740 C ILE A 48 3.806 3.623 -0.357 1.00 0.00 C ATOM 741 O ILE A 48 4.626 3.162 -1.155 1.00 0.00 O ATOM 742 CB ILE A 48 1.695 2.291 -0.098 1.00 0.00 C ATOM 743 CG1 ILE A 48 0.733 1.626 -1.083 1.00 0.00 C ATOM 744 CG2 ILE A 48 0.976 2.534 1.221 1.00 0.00 C ATOM 745 CD1 ILE A 48 1.346 0.440 -1.785 1.00 0.00 C ATOM 0 H ILE A 48 2.698 3.028 -2.679 1.00 0.00 H new ATOM 0 HA ILE A 48 1.809 4.460 -0.250 1.00 0.00 H new ATOM 0 HB ILE A 48 2.536 1.623 0.088 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.162 1.305 -0.550 1.00 0.00 H new ATOM 0 HG13 ILE A 48 0.416 2.358 -1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.567 1.594 1.591 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.680 2.935 1.950 1.00 0.00 H new ATOM 0 HG23 ILE A 48 0.166 3.247 1.068 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.618 0.008 -2.472 1.00 0.00 H new ATOM 0 HD12 ILE A 48 2.225 0.762 -2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.638 -0.308 -1.048 1.00 0.00 H new ATOM 757 N PRO A 49 4.202 4.129 0.835 1.00 0.00 N ATOM 758 CA PRO A 49 5.600 4.153 1.223 1.00 0.00 C ATOM 759 C PRO A 49 5.984 2.757 1.703 1.00 0.00 C ATOM 760 O PRO A 49 5.419 2.237 2.666 1.00 0.00 O ATOM 761 CB PRO A 49 5.654 5.195 2.330 1.00 0.00 C ATOM 762 CG PRO A 49 4.307 5.124 2.958 1.00 0.00 C ATOM 763 CD PRO A 49 3.339 4.670 1.885 1.00 0.00 C ATOM 0 HA PRO A 49 6.297 4.407 0.424 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.442 4.972 3.049 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.857 6.189 1.932 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.309 4.426 3.795 1.00 0.00 H new ATOM 0 HG3 PRO A 49 4.015 6.097 3.354 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.649 3.915 2.263 1.00 0.00 H new ATOM 0 HD3 PRO A 49 2.734 5.499 1.517 1.00 0.00 H new ATOM 771 N SER A 50 6.903 2.141 0.989 1.00 0.00 N ATOM 772 CA SER A 50 7.332 0.773 1.257 1.00 0.00 C ATOM 773 C SER A 50 7.695 0.435 2.706 1.00 0.00 C ATOM 774 O SER A 50 7.599 -0.713 3.141 1.00 0.00 O ATOM 775 CB SER A 50 8.508 0.407 0.351 1.00 0.00 C ATOM 776 OG SER A 50 8.362 -0.902 -0.170 1.00 0.00 O ATOM 0 H SER A 50 7.381 2.574 0.199 1.00 0.00 H new ATOM 0 HA SER A 50 6.444 0.177 1.045 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.576 1.122 -0.469 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.439 0.476 0.913 1.00 0.00 H new ATOM 0 HG SER A 50 7.668 -0.903 -0.862 1.00 0.00 H new ATOM 782 N ASN A 51 8.051 1.483 3.452 1.00 0.00 N ATOM 783 CA ASN A 51 8.414 1.376 4.866 1.00 0.00 C ATOM 784 C ASN A 51 7.206 1.233 5.805 1.00 0.00 C ATOM 785 O ASN A 51 7.353 0.754 6.930 1.00 0.00 O ATOM 786 CB ASN A 51 9.236 2.590 5.307 1.00 0.00 C ATOM 787 CG ASN A 51 10.326 2.954 4.316 1.00 0.00 C ATOM 788 OD1 ASN A 51 11.489 2.598 4.501 1.00 0.00 O ATOM 789 ND2 ASN A 51 9.958 3.679 3.264 1.00 0.00 N ATOM 0 H ASN A 51 8.096 2.435 3.089 1.00 0.00 H new ATOM 0 HA ASN A 51 9.002 0.462 4.945 1.00 0.00 H new ATOM 0 HB2 ASN A 51 8.572 3.444 5.439 1.00 0.00 H new ATOM 0 HB3 ASN A 51 9.688 2.384 6.277 1.00 0.00 H new ATOM 0 HD21 ASN A 51 10.652 3.962 2.572 1.00 0.00 H new ATOM 0 HD22 ASN A 51 8.982 3.953 3.149 1.00 0.00 H new ATOM 796 N TYR A 52 6.023 1.659 5.364 1.00 0.00 N ATOM 797 CA TYR A 52 4.824 1.579 6.210 1.00 0.00 C ATOM 798 C TYR A 52 3.981 0.338 5.915 1.00 0.00 C ATOM 799 O TYR A 52 2.849 0.230 6.392 1.00 0.00 O ATOM 800 CB TYR A 52 3.945 2.820 6.017 1.00 0.00 C ATOM 801 CG TYR A 52 4.415 4.048 6.774 1.00 0.00 C ATOM 802 CD1 TYR A 52 5.045 3.941 8.011 1.00 0.00 C ATOM 803 CD2 TYR A 52 4.223 5.321 6.249 1.00 0.00 C ATOM 804 CE1 TYR A 52 5.468 5.067 8.697 1.00 0.00 C ATOM 805 CE2 TYR A 52 4.644 6.447 6.928 1.00 0.00 C ATOM 806 CZ TYR A 52 5.266 6.316 8.149 1.00 0.00 C ATOM 807 OH TYR A 52 5.687 7.437 8.824 1.00 0.00 O ATOM 0 H TYR A 52 5.865 2.059 4.439 1.00 0.00 H new ATOM 0 HA TYR A 52 5.179 1.519 7.239 1.00 0.00 H new ATOM 0 HB2 TYR A 52 3.903 3.058 4.954 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.929 2.582 6.331 1.00 0.00 H new ATOM 0 HD1 TYR A 52 5.206 2.964 8.442 1.00 0.00 H new ATOM 0 HD2 TYR A 52 3.735 5.431 5.292 1.00 0.00 H new ATOM 0 HE1 TYR A 52 5.954 4.967 9.656 1.00 0.00 H new ATOM 0 HE2 TYR A 52 4.486 7.427 6.503 1.00 0.00 H new ATOM 0 HH TYR A 52 5.469 8.236 8.300 1.00 0.00 H new ATOM 817 N ILE A 53 4.498 -0.587 5.112 1.00 0.00 N ATOM 818 CA ILE A 53 3.735 -1.785 4.774 1.00 0.00 C ATOM 819 C ILE A 53 4.613 -3.034 4.773 1.00 0.00 C ATOM 820 O ILE A 53 5.839 -2.949 4.850 1.00 0.00 O ATOM 821 CB ILE A 53 3.058 -1.648 3.396 1.00 0.00 C ATOM 822 CG1 ILE A 53 4.079 -1.204 2.349 1.00 0.00 C ATOM 823 CG2 ILE A 53 1.894 -0.666 3.466 1.00 0.00 C ATOM 824 CD1 ILE A 53 3.553 -1.255 0.932 1.00 0.00 C ATOM 0 H ILE A 53 5.425 -0.534 4.690 1.00 0.00 H new ATOM 0 HA ILE A 53 2.971 -1.891 5.544 1.00 0.00 H new ATOM 0 HB ILE A 53 2.663 -2.621 3.103 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.398 -0.186 2.573 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.962 -1.838 2.423 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.429 -0.583 2.484 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.159 -1.024 4.187 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.261 0.312 3.778 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.331 -0.926 0.243 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.261 -2.277 0.689 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.687 -0.599 0.841 1.00 0.00 H new ATOM 836 N GLU A 54 3.968 -4.199 4.692 1.00 0.00 N ATOM 837 CA GLU A 54 4.682 -5.478 4.686 1.00 0.00 C ATOM 838 C GLU A 54 3.949 -6.498 3.830 1.00 0.00 C ATOM 839 O GLU A 54 2.726 -6.623 3.896 1.00 0.00 O ATOM 840 CB GLU A 54 4.834 -6.019 6.111 1.00 0.00 C ATOM 841 CG GLU A 54 5.567 -7.349 6.192 1.00 0.00 C ATOM 842 CD GLU A 54 7.050 -7.202 5.919 1.00 0.00 C ATOM 843 OE1 GLU A 54 7.403 -6.610 4.878 1.00 0.00 O ATOM 844 OE2 GLU A 54 7.858 -7.672 6.748 1.00 0.00 O ATOM 0 H GLU A 54 2.953 -4.284 4.630 1.00 0.00 H new ATOM 0 HA GLU A 54 5.672 -5.306 4.264 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.368 -5.284 6.713 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.844 -6.134 6.553 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.423 -7.782 7.182 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.134 -8.045 5.473 1.00 0.00 H new ATOM 851 N MET A 55 4.711 -7.218 3.016 1.00 0.00 N ATOM 852 CA MET A 55 4.151 -8.223 2.126 1.00 0.00 C ATOM 853 C MET A 55 3.334 -9.257 2.890 1.00 0.00 C ATOM 854 O MET A 55 3.827 -9.898 3.820 1.00 0.00 O ATOM 855 CB MET A 55 5.265 -8.906 1.335 1.00 0.00 C ATOM 856 CG MET A 55 5.094 -8.788 -0.171 1.00 0.00 C ATOM 857 SD MET A 55 5.676 -7.207 -0.814 1.00 0.00 S ATOM 858 CE MET A 55 4.432 -6.867 -2.057 1.00 0.00 C ATOM 0 H MET A 55 5.725 -7.122 2.955 1.00 0.00 H new ATOM 0 HA MET A 55 3.479 -7.717 1.433 1.00 0.00 H new ATOM 0 HB2 MET A 55 6.223 -8.471 1.620 1.00 0.00 H new ATOM 0 HB3 MET A 55 5.301 -9.961 1.608 1.00 0.00 H new ATOM 0 HG2 MET A 55 5.638 -9.597 -0.659 1.00 0.00 H new ATOM 0 HG3 MET A 55 4.041 -8.914 -0.424 1.00 0.00 H new ATOM 0 HE1 MET A 55 4.855 -6.224 -2.829 1.00 0.00 H new ATOM 0 HE2 MET A 55 4.101 -7.803 -2.506 1.00 0.00 H new ATOM 0 HE3 MET A 55 3.582 -6.367 -1.593 1.00 0.00 H new ATOM 868 N LYS A 56 2.081 -9.412 2.482 1.00 0.00 N ATOM 869 CA LYS A 56 1.180 -10.368 3.110 1.00 0.00 C ATOM 870 C LYS A 56 0.920 -11.558 2.174 1.00 0.00 C ATOM 871 O LYS A 56 1.837 -12.321 1.868 1.00 0.00 O ATOM 872 CB LYS A 56 -0.126 -9.666 3.511 1.00 0.00 C ATOM 873 CG LYS A 56 -1.068 -10.540 4.325 1.00 0.00 C ATOM 874 CD LYS A 56 -0.658 -10.588 5.788 1.00 0.00 C ATOM 875 CE LYS A 56 -1.450 -11.637 6.553 1.00 0.00 C ATOM 876 NZ LYS A 56 -2.691 -11.075 7.157 1.00 0.00 N ATOM 0 H LYS A 56 1.665 -8.885 1.715 1.00 0.00 H new ATOM 0 HA LYS A 56 1.645 -10.761 4.014 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.115 -8.773 4.087 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.641 -9.334 2.609 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.085 -10.156 4.243 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.075 -11.550 3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.407 -10.809 5.862 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.813 -9.610 6.243 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.713 -12.453 5.880 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.825 -12.060 7.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.199 -11.825 7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.441 -10.313 7.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.301 -10.694 6.406 1.00 0.00 H new ATOM 890 N ASN A 57 -0.324 -11.706 1.715 1.00 0.00 N ATOM 891 CA ASN A 57 -0.697 -12.789 0.808 1.00 0.00 C ATOM 892 C ASN A 57 -0.737 -14.160 1.507 1.00 0.00 C ATOM 893 O ASN A 57 -1.658 -14.942 1.264 1.00 0.00 O ATOM 894 CB ASN A 57 0.239 -12.802 -0.416 1.00 0.00 C ATOM 895 CG ASN A 57 1.129 -14.028 -0.480 1.00 0.00 C ATOM 896 OD1 ASN A 57 2.118 -14.134 0.246 1.00 0.00 O ATOM 897 ND2 ASN A 57 0.775 -14.963 -1.350 1.00 0.00 N ATOM 0 H ASN A 57 -1.094 -11.084 1.960 1.00 0.00 H new ATOM 0 HA ASN A 57 -1.714 -12.597 0.467 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.362 -12.750 -1.324 1.00 0.00 H new ATOM 0 HB3 ASN A 57 0.864 -11.909 -0.396 1.00 0.00 H new ATOM 0 HD21 ASN A 57 1.330 -15.814 -1.438 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -0.053 -14.832 -1.931 1.00 0.00 H new ATOM 904 N HIS A 58 0.213 -14.450 2.408 1.00 0.00 N ATOM 905 CA HIS A 58 0.223 -15.704 3.166 1.00 0.00 C ATOM 906 C HIS A 58 0.242 -16.966 2.310 1.00 0.00 C ATOM 907 O HIS A 58 -0.788 -17.605 2.097 1.00 0.00 O ATOM 908 CB HIS A 58 -0.956 -15.736 4.144 1.00 0.00 C ATOM 909 CG HIS A 58 -0.750 -16.653 5.310 1.00 0.00 C ATOM 910 ND1 HIS A 58 -0.390 -16.213 6.568 1.00 0.00 N ATOM 911 CD2 HIS A 58 -0.851 -17.999 5.401 1.00 0.00 C ATOM 912 CE1 HIS A 58 -0.275 -17.251 7.379 1.00 0.00 C ATOM 913 NE2 HIS A 58 -0.551 -18.345 6.695 1.00 0.00 N ATOM 0 H HIS A 58 0.989 -13.826 2.629 1.00 0.00 H new ATOM 0 HA HIS A 58 1.167 -15.713 3.710 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -1.136 -14.727 4.515 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.853 -16.043 3.607 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.118 -18.676 4.603 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -0.002 -17.210 8.423 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -0.543 -19.294 7.068 1.00 0.00 H new ATOM 922 N ASP A 59 1.436 -17.309 1.829 1.00 0.00 N ATOM 923 CA ASP A 59 1.644 -18.488 0.994 1.00 0.00 C ATOM 924 C ASP A 59 0.696 -18.485 -0.202 1.00 0.00 C ATOM 925 O ASP A 59 0.656 -19.504 -0.924 1.00 0.00 O ATOM 926 CB ASP A 59 1.465 -19.771 1.813 1.00 0.00 C ATOM 927 CG ASP A 59 0.008 -20.162 1.983 1.00 0.00 C ATOM 928 OD1 ASP A 59 -0.569 -20.729 1.032 1.00 0.00 O ATOM 929 OD2 ASP A 59 -0.556 -19.895 3.061 1.00 0.00 O ATOM 930 OXT ASP A 59 0.000 -17.469 -0.403 1.00 0.00 O ATOM 0 H ASP A 59 2.287 -16.776 2.008 1.00 0.00 H new ATOM 0 HA ASP A 59 2.667 -18.456 0.619 1.00 0.00 H new ATOM 0 HB2 ASP A 59 2.000 -20.586 1.325 1.00 0.00 H new ATOM 0 HB3 ASP A 59 1.917 -19.635 2.796 1.00 0.00 H new TER 935 ASP A 59