USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 365 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.583 K(o=-0.58,f=-1.7) 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 180:sc= 0.562 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 26 LYS NZ :NH3+ 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 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot -63:sc= -8.89! USER MOD Single : A 44 LYS NZ :NH3+ 167:sc= 0.419 (180deg=0.329) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.0254 K(o=-0.025,f=-0.53) USER MOD Single : A 52 TYR OH : rot 61:sc= -0.919 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 -2.606 -7.950 -1.728 1.00 0.00 N ATOM 21 CA GLU A 2 -3.159 -6.999 -0.767 1.00 0.00 C ATOM 22 C GLU A 2 -2.405 -7.037 0.563 1.00 0.00 C ATOM 23 O GLU A 2 -2.156 -8.107 1.118 1.00 0.00 O ATOM 24 CB GLU A 2 -4.640 -7.286 -0.517 1.00 0.00 C ATOM 25 CG GLU A 2 -5.352 -6.190 0.258 1.00 0.00 C ATOM 26 CD GLU A 2 -6.774 -6.566 0.623 1.00 0.00 C ATOM 27 OE1 GLU A 2 -6.963 -7.624 1.261 1.00 0.00 O ATOM 28 OE2 GLU A 2 -7.700 -5.805 0.272 1.00 0.00 O ATOM 0 HA GLU A 2 -3.047 -6.005 -1.199 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -5.141 -7.425 -1.475 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.732 -8.224 0.030 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.793 -5.971 1.168 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.363 -5.277 -0.337 1.00 0.00 H new ATOM 35 N ALA A 3 -2.095 -5.859 1.090 1.00 0.00 N ATOM 36 CA ALA A 3 -1.394 -5.746 2.367 1.00 0.00 C ATOM 37 C ALA A 3 -2.153 -4.891 3.373 1.00 0.00 C ATOM 38 O ALA A 3 -3.319 -4.565 3.171 1.00 0.00 O ATOM 39 CB ALA A 3 0.010 -5.201 2.157 1.00 0.00 C ATOM 0 H ALA A 3 -2.318 -4.965 0.653 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.329 -6.750 2.786 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.518 -5.123 3.118 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.568 -5.874 1.505 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.048 -4.215 1.696 1.00 0.00 H new ATOM 45 N ILE A 4 -1.484 -4.580 4.480 1.00 0.00 N ATOM 46 CA ILE A 4 -2.099 -3.797 5.543 1.00 0.00 C ATOM 47 C ILE A 4 -1.144 -2.731 6.080 1.00 0.00 C ATOM 48 O ILE A 4 0.043 -2.986 6.276 1.00 0.00 O ATOM 49 CB ILE A 4 -2.555 -4.711 6.706 1.00 0.00 C ATOM 50 CG1 ILE A 4 -3.329 -5.920 6.183 1.00 0.00 C ATOM 51 CG2 ILE A 4 -3.409 -3.927 7.696 1.00 0.00 C ATOM 52 CD1 ILE A 4 -3.600 -6.975 7.234 1.00 0.00 C ATOM 0 H ILE A 4 -0.520 -4.858 4.662 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.968 -3.299 5.112 1.00 0.00 H new ATOM 0 HB ILE A 4 -1.664 -5.073 7.219 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.279 -5.580 5.770 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.769 -6.372 5.365 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.721 -4.584 8.507 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.828 -3.100 8.103 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.290 -3.536 7.187 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.153 -7.801 6.786 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.654 -7.344 7.631 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.188 -6.541 8.042 1.00 0.00 H new ATOM 64 N ALA A 5 -1.691 -1.553 6.361 1.00 0.00 N ATOM 65 CA ALA A 5 -0.913 -0.430 6.888 1.00 0.00 C ATOM 66 C ALA A 5 -0.376 -0.679 8.289 1.00 0.00 C ATOM 67 O ALA A 5 -1.121 -1.024 9.204 1.00 0.00 O ATOM 68 CB ALA A 5 -1.749 0.840 6.859 1.00 0.00 C ATOM 0 H ALA A 5 -2.682 -1.347 6.232 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.044 -0.316 6.240 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.163 1.670 7.253 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.044 1.058 5.833 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.640 0.703 7.471 1.00 0.00 H new ATOM 74 N LYS A 6 0.920 -0.410 8.463 1.00 0.00 N ATOM 75 CA LYS A 6 1.563 -0.536 9.769 1.00 0.00 C ATOM 76 C LYS A 6 1.463 0.793 10.539 1.00 0.00 C ATOM 77 O LYS A 6 1.511 0.836 11.767 1.00 0.00 O ATOM 78 CB LYS A 6 3.029 -0.987 9.599 1.00 0.00 C ATOM 79 CG LYS A 6 3.941 -0.707 10.789 1.00 0.00 C ATOM 80 CD LYS A 6 3.376 -1.260 12.089 1.00 0.00 C ATOM 81 CE LYS A 6 3.170 -2.763 12.020 1.00 0.00 C ATOM 82 NZ LYS A 6 2.476 -3.279 13.233 1.00 0.00 N ATOM 0 H LYS A 6 1.543 -0.104 7.715 1.00 0.00 H new ATOM 0 HA LYS A 6 1.047 -1.298 10.353 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.041 -2.058 9.398 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.444 -0.493 8.720 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.921 -1.147 10.605 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.088 0.369 10.887 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.053 -1.023 12.910 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.426 -0.773 12.309 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.586 -3.010 11.133 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.135 -3.258 11.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.353 -4.308 13.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.046 -3.065 14.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.545 -2.824 13.320 1.00 0.00 H new ATOM 96 N HIS A 7 1.304 1.871 9.777 1.00 0.00 N ATOM 97 CA HIS A 7 1.175 3.212 10.354 1.00 0.00 C ATOM 98 C HIS A 7 0.398 4.125 9.410 1.00 0.00 C ATOM 99 O HIS A 7 -0.160 3.702 8.400 1.00 0.00 O ATOM 100 CB HIS A 7 2.544 3.811 10.673 1.00 0.00 C ATOM 101 CG HIS A 7 2.534 4.704 11.878 1.00 0.00 C ATOM 102 ND1 HIS A 7 2.677 6.074 11.802 1.00 0.00 N ATOM 103 CD2 HIS A 7 2.381 4.417 13.194 1.00 0.00 C ATOM 104 CE1 HIS A 7 2.616 6.590 13.018 1.00 0.00 C ATOM 105 NE2 HIS A 7 2.436 5.607 13.879 1.00 0.00 N ATOM 0 H HIS A 7 1.261 1.846 8.758 1.00 0.00 H new ATOM 0 HA HIS A 7 0.622 3.124 11.289 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.258 3.003 10.834 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.894 4.379 9.811 1.00 0.00 H new ATOM 0 HD2 HIS A 7 2.242 3.436 13.624 1.00 0.00 H new ATOM 0 HE1 HIS A 7 2.699 7.638 13.264 1.00 0.00 H new ATOM 0 HE2 HIS A 7 2.351 5.713 14.890 1.00 0.00 H new ATOM 114 N ASP A 8 0.252 5.360 9.892 1.00 0.00 N ATOM 115 CA ASP A 8 -0.535 6.370 9.195 1.00 0.00 C ATOM 116 C ASP A 8 0.332 7.089 8.156 1.00 0.00 C ATOM 117 O ASP A 8 1.522 7.309 8.379 1.00 0.00 O ATOM 118 CB ASP A 8 -1.124 7.355 10.225 1.00 0.00 C ATOM 119 CG ASP A 8 -1.362 8.758 9.690 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.226 8.919 8.801 1.00 0.00 O ATOM 121 OD2 ASP A 8 -0.696 9.698 10.174 1.00 0.00 O ATOM 0 H ASP A 8 0.671 5.682 10.764 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.360 5.897 8.662 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.069 6.955 10.593 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.449 7.415 11.079 1.00 0.00 H new ATOM 126 N PHE A 9 -0.258 7.419 7.008 1.00 0.00 N ATOM 127 CA PHE A 9 0.496 8.101 5.957 1.00 0.00 C ATOM 128 C PHE A 9 -0.340 9.178 5.274 1.00 0.00 C ATOM 129 O PHE A 9 -1.357 8.880 4.646 1.00 0.00 O ATOM 130 CB PHE A 9 0.999 7.127 4.881 1.00 0.00 C ATOM 131 CG PHE A 9 2.266 7.563 4.177 1.00 0.00 C ATOM 132 CD1 PHE A 9 3.012 8.647 4.625 1.00 0.00 C ATOM 133 CD2 PHE A 9 2.713 6.878 3.057 1.00 0.00 C ATOM 134 CE1 PHE A 9 4.169 9.033 3.973 1.00 0.00 C ATOM 135 CE2 PHE A 9 3.870 7.267 2.405 1.00 0.00 C ATOM 136 CZ PHE A 9 4.596 8.341 2.862 1.00 0.00 C ATOM 0 H PHE A 9 -1.235 7.230 6.784 1.00 0.00 H new ATOM 0 HA PHE A 9 1.351 8.558 6.456 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.172 6.155 5.342 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.214 6.992 4.137 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.683 9.196 5.495 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.152 6.032 2.690 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.737 9.877 4.335 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.204 6.724 1.533 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.499 8.641 2.351 1.00 0.00 H new ATOM 146 N SER A 10 0.150 10.410 5.311 1.00 0.00 N ATOM 147 CA SER A 10 -0.522 11.517 4.638 1.00 0.00 C ATOM 148 C SER A 10 0.342 12.069 3.504 1.00 0.00 C ATOM 149 O SER A 10 1.463 12.531 3.700 1.00 0.00 O ATOM 150 CB SER A 10 -0.911 12.618 5.627 1.00 0.00 C ATOM 151 OG SER A 10 -2.316 12.668 5.809 1.00 0.00 O ATOM 0 H SER A 10 1.008 10.669 5.798 1.00 0.00 H new ATOM 0 HA SER A 10 -1.444 11.132 4.201 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.423 12.439 6.585 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.554 13.581 5.262 1.00 0.00 H new ATOM 0 HG SER A 10 -2.538 13.378 6.447 1.00 0.00 H new ATOM 157 N ALA A 11 -0.236 11.977 2.310 1.00 0.00 N ATOM 158 CA ALA A 11 0.388 12.407 1.062 1.00 0.00 C ATOM 159 C ALA A 11 0.830 13.868 1.092 1.00 0.00 C ATOM 160 O ALA A 11 0.187 14.714 1.714 1.00 0.00 O ATOM 161 CB ALA A 11 -0.608 12.188 -0.066 1.00 0.00 C ATOM 0 H ALA A 11 -1.172 11.593 2.180 1.00 0.00 H new ATOM 0 HA ALA A 11 1.291 11.816 0.911 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.163 12.503 -1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.868 11.131 -0.122 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.508 12.773 0.124 1.00 0.00 H new ATOM 167 N THR A 12 1.978 14.132 0.473 1.00 0.00 N ATOM 168 CA THR A 12 2.537 15.477 0.419 1.00 0.00 C ATOM 169 C THR A 12 2.462 15.993 -1.020 1.00 0.00 C ATOM 170 O THR A 12 1.695 16.913 -1.300 1.00 0.00 O ATOM 171 CB THR A 12 3.963 15.526 0.976 1.00 0.00 C ATOM 172 OG1 THR A 12 4.546 16.796 0.747 1.00 0.00 O ATOM 173 CG2 THR A 12 4.885 14.484 0.380 1.00 0.00 C ATOM 0 H THR A 12 2.541 13.426 -0.001 1.00 0.00 H new ATOM 0 HA THR A 12 1.946 16.133 1.058 1.00 0.00 H new ATOM 0 HB THR A 12 3.859 15.321 2.042 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.456 16.809 1.111 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.877 14.580 0.822 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.491 13.489 0.586 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.953 14.632 -0.698 1.00 0.00 H new ATOM 181 N ALA A 13 3.186 15.375 -1.949 1.00 0.00 N ATOM 182 CA ALA A 13 3.145 15.763 -3.350 1.00 0.00 C ATOM 183 C ALA A 13 1.935 15.122 -4.016 1.00 0.00 C ATOM 184 O ALA A 13 1.340 14.183 -3.486 1.00 0.00 O ATOM 185 CB ALA A 13 4.435 15.342 -4.040 1.00 0.00 C ATOM 0 H ALA A 13 3.813 14.596 -1.750 1.00 0.00 H new ATOM 0 HA ALA A 13 3.054 16.846 -3.432 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.399 15.635 -5.089 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.282 15.829 -3.556 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.549 14.260 -3.969 1.00 0.00 H new ATOM 191 N ASP A 14 1.580 15.649 -5.184 1.00 0.00 N ATOM 192 CA ASP A 14 0.440 15.151 -5.947 1.00 0.00 C ATOM 193 C ASP A 14 0.719 13.774 -6.554 1.00 0.00 C ATOM 194 O ASP A 14 1.863 13.458 -6.883 1.00 0.00 O ATOM 195 CB ASP A 14 0.083 16.117 -7.079 1.00 0.00 C ATOM 196 CG ASP A 14 -1.259 15.803 -7.711 1.00 0.00 C ATOM 197 OD1 ASP A 14 -2.265 15.757 -6.973 1.00 0.00 O ATOM 198 OD2 ASP A 14 -1.303 15.604 -8.942 1.00 0.00 O ATOM 0 H ASP A 14 2.070 16.427 -5.626 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.392 15.068 -5.248 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.069 17.136 -6.692 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.859 16.078 -7.844 1.00 0.00 H new ATOM 203 N ASP A 15 -0.347 12.989 -6.754 1.00 0.00 N ATOM 204 CA ASP A 15 -0.257 11.653 -7.371 1.00 0.00 C ATOM 205 C ASP A 15 0.057 10.540 -6.368 1.00 0.00 C ATOM 206 O ASP A 15 0.244 9.380 -6.732 1.00 0.00 O ATOM 207 CB ASP A 15 0.829 11.622 -8.461 1.00 0.00 C ATOM 208 CG ASP A 15 0.330 10.977 -9.743 1.00 0.00 C ATOM 209 OD1 ASP A 15 -0.825 11.249 -10.135 1.00 0.00 O ATOM 210 OD2 ASP A 15 1.092 10.197 -10.353 1.00 0.00 O ATOM 0 H ASP A 15 -1.296 13.258 -6.494 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.244 11.468 -7.795 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.160 12.639 -8.672 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.696 11.074 -8.093 1.00 0.00 H new ATOM 215 N GLU A 16 0.104 10.933 -5.092 1.00 0.00 N ATOM 216 CA GLU A 16 0.384 10.023 -3.986 1.00 0.00 C ATOM 217 C GLU A 16 -0.902 9.567 -3.293 1.00 0.00 C ATOM 218 O GLU A 16 -1.964 10.162 -3.469 1.00 0.00 O ATOM 219 CB GLU A 16 1.277 10.711 -2.952 1.00 0.00 C ATOM 220 CG GLU A 16 2.740 10.780 -3.363 1.00 0.00 C ATOM 221 CD GLU A 16 3.670 10.982 -2.182 1.00 0.00 C ATOM 222 OE1 GLU A 16 3.820 10.038 -1.377 1.00 0.00 O ATOM 223 OE2 GLU A 16 4.248 12.082 -2.063 1.00 0.00 O ATOM 0 H GLU A 16 -0.052 11.897 -4.799 1.00 0.00 H new ATOM 0 HA GLU A 16 0.888 9.151 -4.403 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.908 11.722 -2.781 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.199 10.178 -2.004 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.012 9.860 -3.881 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.876 11.597 -4.072 1.00 0.00 H new ATOM 230 N LEU A 17 -0.775 8.518 -2.478 1.00 0.00 N ATOM 231 CA LEU A 17 -1.926 7.981 -1.746 1.00 0.00 C ATOM 232 C LEU A 17 -1.711 7.978 -0.226 1.00 0.00 C ATOM 233 O LEU A 17 -0.580 7.963 0.258 1.00 0.00 O ATOM 234 CB LEU A 17 -2.220 6.555 -2.225 1.00 0.00 C ATOM 235 CG LEU A 17 -3.542 6.361 -2.981 1.00 0.00 C ATOM 236 CD1 LEU A 17 -4.712 6.309 -2.013 1.00 0.00 C ATOM 237 CD2 LEU A 17 -3.756 7.463 -4.015 1.00 0.00 C ATOM 0 H LEU A 17 0.103 8.027 -2.309 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.773 8.635 -1.952 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.403 6.234 -2.872 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.219 5.894 -1.358 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.485 5.409 -3.509 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.639 6.171 -2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.576 5.477 -1.322 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.761 7.242 -1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.700 7.297 -4.533 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.782 8.431 -3.515 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.939 7.449 -4.736 1.00 0.00 H new ATOM 249 N SER A 18 -2.827 8.008 0.506 1.00 0.00 N ATOM 250 CA SER A 18 -2.778 8.012 1.970 1.00 0.00 C ATOM 251 C SER A 18 -3.485 6.786 2.556 1.00 0.00 C ATOM 252 O SER A 18 -4.349 6.193 1.908 1.00 0.00 O ATOM 253 CB SER A 18 -3.430 9.281 2.523 1.00 0.00 C ATOM 254 OG SER A 18 -2.757 10.438 2.059 1.00 0.00 O ATOM 0 H SER A 18 -3.768 8.030 0.113 1.00 0.00 H new ATOM 0 HA SER A 18 -1.728 7.982 2.261 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.477 9.318 2.221 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.413 9.258 3.613 1.00 0.00 H new ATOM 0 HG SER A 18 -3.191 11.237 2.423 1.00 0.00 H new ATOM 260 N PHE A 19 -3.116 6.409 3.785 1.00 0.00 N ATOM 261 CA PHE A 19 -3.723 5.252 4.449 1.00 0.00 C ATOM 262 C PHE A 19 -3.442 5.256 5.956 1.00 0.00 C ATOM 263 O PHE A 19 -2.598 6.012 6.440 1.00 0.00 O ATOM 264 CB PHE A 19 -3.204 3.966 3.798 1.00 0.00 C ATOM 265 CG PHE A 19 -4.103 3.407 2.734 1.00 0.00 C ATOM 266 CD1 PHE A 19 -5.365 2.931 3.052 1.00 0.00 C ATOM 267 CD2 PHE A 19 -3.679 3.349 1.416 1.00 0.00 C ATOM 268 CE1 PHE A 19 -6.187 2.411 2.073 1.00 0.00 C ATOM 269 CE2 PHE A 19 -4.496 2.829 0.436 1.00 0.00 C ATOM 270 CZ PHE A 19 -5.749 2.361 0.767 1.00 0.00 C ATOM 0 H PHE A 19 -2.403 6.886 4.337 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.805 5.307 4.328 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.224 4.163 3.363 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.064 3.212 4.572 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.708 2.967 4.075 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.697 3.715 1.154 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -7.170 2.044 2.329 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.155 2.788 -0.588 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.391 1.953 -0.000 1.00 0.00 H new ATOM 280 N ARG A 20 -4.182 4.425 6.693 1.00 0.00 N ATOM 281 CA ARG A 20 -4.040 4.354 8.152 1.00 0.00 C ATOM 282 C ARG A 20 -3.767 2.925 8.635 1.00 0.00 C ATOM 283 O ARG A 20 -4.072 1.952 7.951 1.00 0.00 O ATOM 284 CB ARG A 20 -5.295 4.910 8.842 1.00 0.00 C ATOM 285 CG ARG A 20 -6.596 4.620 8.105 1.00 0.00 C ATOM 286 CD ARG A 20 -7.725 5.522 8.578 1.00 0.00 C ATOM 287 NE ARG A 20 -7.698 6.831 7.927 1.00 0.00 N ATOM 288 CZ ARG A 20 -8.141 7.058 6.693 1.00 0.00 C ATOM 289 NH1 ARG A 20 -8.639 6.068 5.962 1.00 0.00 N ATOM 290 NH2 ARG A 20 -8.086 8.283 6.185 1.00 0.00 N ATOM 0 H ARG A 20 -4.884 3.793 6.307 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.179 4.965 8.421 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.359 4.491 9.846 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.187 5.989 8.953 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.446 4.757 7.034 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.875 3.577 8.257 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.681 5.039 8.378 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.654 5.654 9.658 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.316 7.618 8.451 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.684 5.124 6.345 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.976 6.252 5.017 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.705 9.049 6.740 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.425 8.459 5.239 1.00 0.00 H new ATOM 304 N LYS A 21 -3.187 2.826 9.828 1.00 0.00 N ATOM 305 CA LYS A 21 -2.853 1.543 10.453 1.00 0.00 C ATOM 306 C LYS A 21 -4.083 0.655 10.590 1.00 0.00 C ATOM 307 O LYS A 21 -5.122 1.075 11.100 1.00 0.00 O ATOM 308 CB LYS A 21 -2.215 1.775 11.830 1.00 0.00 C ATOM 309 CG LYS A 21 -2.979 2.761 12.705 1.00 0.00 C ATOM 310 CD LYS A 21 -2.579 4.203 12.419 1.00 0.00 C ATOM 311 CE LYS A 21 -1.173 4.501 12.901 1.00 0.00 C ATOM 312 NZ LYS A 21 -1.134 4.771 14.360 1.00 0.00 N ATOM 0 H LYS A 21 -2.933 3.636 10.394 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.139 1.032 9.807 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.143 0.821 12.352 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.197 2.140 11.691 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.049 2.641 12.537 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.793 2.534 13.755 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.644 4.393 11.348 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.282 4.879 12.906 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.524 3.656 12.671 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.779 5.362 12.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.155 4.970 14.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.734 5.593 14.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.486 3.940 14.876 1.00 0.00 H new ATOM 326 N GLY A 22 -3.925 -0.599 10.170 1.00 0.00 N ATOM 327 CA GLY A 22 -4.997 -1.573 10.261 1.00 0.00 C ATOM 328 C GLY A 22 -5.736 -1.753 8.955 1.00 0.00 C ATOM 329 O GLY A 22 -6.414 -2.760 8.759 1.00 0.00 O ATOM 0 H GLY A 22 -3.062 -0.959 9.764 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.585 -2.532 10.575 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.701 -1.261 11.032 1.00 0.00 H new ATOM 333 N GLN A 23 -5.620 -0.787 8.057 1.00 0.00 N ATOM 334 CA GLN A 23 -6.313 -0.872 6.780 1.00 0.00 C ATOM 335 C GLN A 23 -5.626 -1.764 5.746 1.00 0.00 C ATOM 336 O GLN A 23 -4.433 -2.031 5.869 1.00 0.00 O ATOM 337 CB GLN A 23 -6.456 0.503 6.125 1.00 0.00 C ATOM 338 CG GLN A 23 -7.198 1.511 6.983 1.00 0.00 C ATOM 339 CD GLN A 23 -8.366 2.149 6.257 1.00 0.00 C ATOM 340 OE1 GLN A 23 -8.190 2.814 5.236 1.00 0.00 O ATOM 341 NE2 GLN A 23 -9.570 1.949 6.781 1.00 0.00 N ATOM 0 H GLN A 23 -5.060 0.056 8.185 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.278 -1.305 7.043 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.464 0.893 5.898 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.980 0.391 5.176 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.561 1.017 7.884 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.505 2.289 7.303 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.671 1.391 7.629 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.394 2.353 6.336 1.00 0.00 H new ATOM 350 N ILE A 24 -6.364 -2.248 4.750 1.00 0.00 N ATOM 351 CA ILE A 24 -5.782 -3.135 3.741 1.00 0.00 C ATOM 352 C ILE A 24 -5.655 -2.456 2.380 1.00 0.00 C ATOM 353 O ILE A 24 -6.648 -2.152 1.729 1.00 0.00 O ATOM 354 CB ILE A 24 -6.583 -4.454 3.574 1.00 0.00 C ATOM 355 CG1 ILE A 24 -8.025 -4.306 4.076 1.00 0.00 C ATOM 356 CG2 ILE A 24 -5.892 -5.588 4.307 1.00 0.00 C ATOM 357 CD1 ILE A 24 -8.978 -5.322 3.476 1.00 0.00 C ATOM 0 H ILE A 24 -7.355 -2.045 4.619 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.786 -3.376 4.113 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.620 -4.684 2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -8.036 -4.405 5.161 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -8.382 -3.303 3.844 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.466 -6.506 4.180 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.890 -5.727 3.900 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.823 -5.347 5.368 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.980 -5.160 3.874 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.995 -5.209 2.392 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.645 -6.328 3.730 1.00 0.00 H new ATOM 369 N LEU A 25 -4.417 -2.224 1.967 1.00 0.00 N ATOM 370 CA LEU A 25 -4.135 -1.576 0.689 1.00 0.00 C ATOM 371 C LEU A 25 -3.747 -2.607 -0.377 1.00 0.00 C ATOM 372 O LEU A 25 -3.084 -3.601 -0.078 1.00 0.00 O ATOM 373 CB LEU A 25 -3.028 -0.511 0.859 1.00 0.00 C ATOM 374 CG LEU A 25 -1.672 -0.964 1.414 1.00 0.00 C ATOM 375 CD1 LEU A 25 -1.804 -1.578 2.797 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.978 -1.923 0.454 1.00 0.00 C ATOM 0 H LEU A 25 -3.585 -2.476 2.501 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.043 -1.077 0.350 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.854 -0.052 -0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.413 0.269 1.515 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.050 -0.074 1.512 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.821 -1.886 3.154 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.225 -0.843 3.483 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.460 -2.447 2.748 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.019 -2.227 0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.604 -2.803 0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.814 -1.426 -0.502 1.00 0.00 H new ATOM 388 N LYS A 26 -4.148 -2.365 -1.617 1.00 0.00 N ATOM 389 CA LYS A 26 -3.833 -3.281 -2.715 1.00 0.00 C ATOM 390 C LYS A 26 -2.518 -2.886 -3.386 1.00 0.00 C ATOM 391 O LYS A 26 -2.464 -1.895 -4.100 1.00 0.00 O ATOM 392 CB LYS A 26 -4.990 -3.256 -3.711 1.00 0.00 C ATOM 393 CG LYS A 26 -5.379 -4.626 -4.235 1.00 0.00 C ATOM 394 CD LYS A 26 -6.408 -5.290 -3.335 1.00 0.00 C ATOM 395 CE LYS A 26 -7.237 -6.311 -4.097 1.00 0.00 C ATOM 396 NZ LYS A 26 -8.568 -5.768 -4.486 1.00 0.00 N ATOM 0 H LYS A 26 -4.691 -1.546 -1.892 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.707 -4.293 -2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.858 -2.800 -3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.718 -2.619 -4.553 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.782 -4.531 -5.243 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.492 -5.256 -4.304 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.903 -5.779 -2.502 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.065 -4.531 -2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.697 -6.623 -4.991 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.374 -7.200 -3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.102 -6.495 -5.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.094 -5.494 -3.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.439 -4.935 -5.095 1.00 0.00 H new ATOM 410 N ILE A 27 -1.497 -3.736 -3.262 1.00 0.00 N ATOM 411 CA ILE A 27 -0.202 -3.491 -3.893 1.00 0.00 C ATOM 412 C ILE A 27 -0.199 -3.897 -5.360 1.00 0.00 C ATOM 413 O ILE A 27 -0.940 -4.786 -5.768 1.00 0.00 O ATOM 414 CB ILE A 27 0.920 -4.264 -3.146 1.00 0.00 C ATOM 415 CG1 ILE A 27 0.924 -3.900 -1.661 1.00 0.00 C ATOM 416 CG2 ILE A 27 2.292 -3.995 -3.758 1.00 0.00 C ATOM 417 CD1 ILE A 27 -0.132 -4.616 -0.855 1.00 0.00 C ATOM 0 H ILE A 27 -1.544 -4.603 -2.728 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.015 -2.419 -3.834 1.00 0.00 H new ATOM 0 HB ILE A 27 0.710 -5.329 -3.250 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.904 -4.129 -1.243 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.778 -2.825 -1.560 1.00 0.00 H new ATOM 0 HG21 ILE A 27 3.051 -4.553 -3.209 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.293 -4.311 -4.801 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.513 -2.929 -3.701 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.066 -4.306 0.188 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.119 -4.368 -1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.025 -5.692 -0.924 1.00 0.00 H new ATOM 518 N SER A 34 10.773 -0.565 -6.944 1.00 0.00 N ATOM 519 CA SER A 34 10.966 -1.374 -5.724 1.00 0.00 C ATOM 520 C SER A 34 10.417 -0.599 -4.525 1.00 0.00 C ATOM 521 O SER A 34 9.585 -1.123 -3.785 1.00 0.00 O ATOM 522 CB SER A 34 12.431 -1.776 -5.480 1.00 0.00 C ATOM 523 OG SER A 34 12.629 -3.154 -5.737 1.00 0.00 O ATOM 0 HA SER A 34 10.421 -2.308 -5.861 1.00 0.00 H new ATOM 0 HB2 SER A 34 13.085 -1.185 -6.121 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.707 -1.551 -4.450 1.00 0.00 H new ATOM 0 HG SER A 34 13.568 -3.385 -5.577 1.00 0.00 H new ATOM 529 N ASN A 35 10.915 0.609 -4.289 1.00 0.00 N ATOM 530 CA ASN A 35 10.494 1.373 -3.113 1.00 0.00 C ATOM 531 C ASN A 35 9.136 2.045 -3.314 1.00 0.00 C ATOM 532 O ASN A 35 8.395 2.238 -2.348 1.00 0.00 O ATOM 533 CB ASN A 35 11.569 2.402 -2.741 1.00 0.00 C ATOM 534 CG ASN A 35 11.163 3.310 -1.593 1.00 0.00 C ATOM 535 OD1 ASN A 35 10.985 4.514 -1.776 1.00 0.00 O ATOM 536 ND2 ASN A 35 11.025 2.738 -0.403 1.00 0.00 N ATOM 0 H ASN A 35 11.599 1.077 -4.883 1.00 0.00 H new ATOM 0 HA ASN A 35 10.375 0.671 -2.288 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.486 1.878 -2.473 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.795 3.013 -3.615 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.761 3.301 0.406 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.183 1.736 -0.298 1.00 0.00 H new ATOM 543 N TRP A 36 8.795 2.381 -4.549 1.00 0.00 N ATOM 544 CA TRP A 36 7.505 3.013 -4.815 1.00 0.00 C ATOM 545 C TRP A 36 6.602 2.071 -5.606 1.00 0.00 C ATOM 546 O TRP A 36 7.053 1.451 -6.568 1.00 0.00 O ATOM 547 CB TRP A 36 7.708 4.316 -5.587 1.00 0.00 C ATOM 548 CG TRP A 36 8.084 5.462 -4.700 1.00 0.00 C ATOM 549 CD1 TRP A 36 9.149 6.304 -4.849 1.00 0.00 C ATOM 550 CD2 TRP A 36 7.398 5.888 -3.516 1.00 0.00 C ATOM 551 NE1 TRP A 36 9.166 7.228 -3.831 1.00 0.00 N ATOM 552 CE2 TRP A 36 8.100 6.993 -3.001 1.00 0.00 C ATOM 553 CE3 TRP A 36 6.257 5.442 -2.845 1.00 0.00 C ATOM 554 CZ2 TRP A 36 7.699 7.656 -1.844 1.00 0.00 C ATOM 555 CZ3 TRP A 36 5.859 6.102 -1.697 1.00 0.00 C ATOM 556 CH2 TRP A 36 6.578 7.198 -1.207 1.00 0.00 C ATOM 0 H TRP A 36 9.379 2.232 -5.372 1.00 0.00 H new ATOM 0 HA TRP A 36 7.025 3.236 -3.862 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.486 4.172 -6.336 1.00 0.00 H new ATOM 0 HB3 TRP A 36 6.791 4.562 -6.123 1.00 0.00 H new ATOM 0 HD1 TRP A 36 9.872 6.252 -5.649 1.00 0.00 H new ATOM 0 HE1 TRP A 36 9.858 7.968 -3.713 1.00 0.00 H new ATOM 0 HE3 TRP A 36 5.696 4.597 -3.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 8.253 8.501 -1.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 4.978 5.766 -1.170 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.241 7.692 -0.308 1.00 0.00 H new ATOM 567 N TYR A 37 5.339 1.935 -5.207 1.00 0.00 N ATOM 568 CA TYR A 37 4.414 1.058 -5.918 1.00 0.00 C ATOM 569 C TYR A 37 2.998 1.628 -5.895 1.00 0.00 C ATOM 570 O TYR A 37 2.732 2.611 -5.204 1.00 0.00 O ATOM 571 CB TYR A 37 4.465 -0.375 -5.371 1.00 0.00 C ATOM 572 CG TYR A 37 3.720 -0.600 -4.076 1.00 0.00 C ATOM 573 CD1 TYR A 37 2.354 -0.836 -4.075 1.00 0.00 C ATOM 574 CD2 TYR A 37 4.385 -0.603 -2.860 1.00 0.00 C ATOM 575 CE1 TYR A 37 1.671 -1.063 -2.897 1.00 0.00 C ATOM 576 CE2 TYR A 37 3.706 -0.836 -1.680 1.00 0.00 C ATOM 577 CZ TYR A 37 2.352 -1.063 -1.708 1.00 0.00 C ATOM 578 OH TYR A 37 1.677 -1.297 -0.543 1.00 0.00 O ATOM 0 H TYR A 37 4.936 2.416 -4.403 1.00 0.00 H new ATOM 0 HA TYR A 37 4.730 1.009 -6.960 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.060 -1.049 -6.126 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.509 -0.653 -5.223 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.815 -0.842 -5.011 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.449 -0.421 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.606 -1.240 -2.912 1.00 0.00 H new ATOM 0 HE2 TYR A 37 4.237 -0.840 -0.740 1.00 0.00 H new ATOM 0 HH TYR A 37 1.018 -0.586 -0.398 1.00 0.00 H new ATOM 588 N ARG A 38 2.102 1.026 -6.672 1.00 0.00 N ATOM 589 CA ARG A 38 0.723 1.502 -6.756 1.00 0.00 C ATOM 590 C ARG A 38 -0.222 0.644 -5.911 1.00 0.00 C ATOM 591 O ARG A 38 -0.006 -0.547 -5.687 1.00 0.00 O ATOM 592 CB ARG A 38 0.285 1.548 -8.237 1.00 0.00 C ATOM 593 CG ARG A 38 -1.037 0.848 -8.565 1.00 0.00 C ATOM 594 CD ARG A 38 -1.979 1.754 -9.342 1.00 0.00 C ATOM 595 NE ARG A 38 -2.241 1.260 -10.695 1.00 0.00 N ATOM 596 CZ ARG A 38 -1.987 1.954 -11.805 1.00 0.00 C ATOM 597 NH1 ARG A 38 -1.465 3.173 -11.737 1.00 0.00 N ATOM 598 NH2 ARG A 38 -2.257 1.425 -12.993 1.00 0.00 N ATOM 0 H ARG A 38 2.304 0.211 -7.251 1.00 0.00 H new ATOM 0 HA ARG A 38 0.673 2.510 -6.345 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.206 2.592 -8.540 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.072 1.099 -8.843 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.837 -0.052 -9.146 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.519 0.530 -7.640 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.922 1.842 -8.802 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.550 2.754 -9.400 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.643 0.328 -10.795 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.254 3.588 -10.829 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.275 3.695 -12.593 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.658 0.489 -13.055 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.063 1.955 -13.843 1.00 0.00 H new ATOM 612 N ALA A 39 -1.181 1.361 -5.320 1.00 0.00 N ATOM 613 CA ALA A 39 -2.134 0.775 -4.387 1.00 0.00 C ATOM 614 C ALA A 39 -3.567 1.032 -4.832 1.00 0.00 C ATOM 615 O ALA A 39 -3.857 2.060 -5.434 1.00 0.00 O ATOM 616 CB ALA A 39 -1.907 1.329 -2.987 1.00 0.00 C ATOM 0 H ALA A 39 -1.315 2.360 -5.477 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.975 -0.303 -4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.625 0.884 -2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.895 1.090 -2.661 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -2.038 2.411 -2.998 1.00 0.00 H new ATOM 622 N GLU A 40 -4.457 0.087 -4.534 1.00 0.00 N ATOM 623 CA GLU A 40 -5.864 0.205 -4.911 1.00 0.00 C ATOM 624 C GLU A 40 -6.784 -0.053 -3.719 1.00 0.00 C ATOM 625 O GLU A 40 -6.641 -1.061 -3.028 1.00 0.00 O ATOM 626 CB GLU A 40 -6.204 -0.810 -6.002 1.00 0.00 C ATOM 627 CG GLU A 40 -5.381 -0.649 -7.266 1.00 0.00 C ATOM 628 CD GLU A 40 -5.229 -1.939 -8.038 1.00 0.00 C ATOM 629 OE1 GLU A 40 -4.350 -2.745 -7.677 1.00 0.00 O ATOM 630 OE2 GLU A 40 -5.991 -2.139 -9.009 1.00 0.00 O ATOM 0 H GLU A 40 -4.228 -0.771 -4.032 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.018 1.222 -5.272 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.056 -1.816 -5.609 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.261 -0.719 -6.254 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.850 0.098 -7.906 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.393 -0.270 -7.004 1.00 0.00 H new ATOM 637 N LEU A 41 -7.738 0.847 -3.491 1.00 0.00 N ATOM 638 CA LEU A 41 -8.707 0.699 -2.411 1.00 0.00 C ATOM 639 C LEU A 41 -9.952 1.538 -2.689 1.00 0.00 C ATOM 640 O LEU A 41 -9.874 2.588 -3.325 1.00 0.00 O ATOM 641 CB LEU A 41 -8.093 1.056 -1.060 1.00 0.00 C ATOM 642 CG LEU A 41 -8.321 0.029 0.061 1.00 0.00 C ATOM 643 CD1 LEU A 41 -9.724 0.165 0.629 1.00 0.00 C ATOM 644 CD2 LEU A 41 -8.084 -1.391 -0.441 1.00 0.00 C ATOM 0 H LEU A 41 -7.860 1.694 -4.047 1.00 0.00 H new ATOM 0 HA LEU A 41 -9.004 -0.349 -2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.020 1.191 -1.192 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -8.498 2.015 -0.738 1.00 0.00 H new ATOM 0 HG LEU A 41 -7.602 0.231 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -9.869 -0.569 1.421 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -9.856 1.168 1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -10.455 -0.006 -0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -8.252 -2.097 0.372 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -8.772 -1.608 -1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.058 -1.485 -0.797 1.00 0.00 H new ATOM 656 N ASP A 42 -11.109 0.993 -2.325 1.00 0.00 N ATOM 657 CA ASP A 42 -12.393 1.643 -2.582 1.00 0.00 C ATOM 658 C ASP A 42 -12.542 2.066 -4.044 1.00 0.00 C ATOM 659 O ASP A 42 -13.283 2.997 -4.356 1.00 0.00 O ATOM 660 CB ASP A 42 -12.565 2.857 -1.666 1.00 0.00 C ATOM 661 CG ASP A 42 -12.883 2.459 -0.237 1.00 0.00 C ATOM 662 OD1 ASP A 42 -12.298 1.469 0.247 1.00 0.00 O ATOM 663 OD2 ASP A 42 -13.718 3.139 0.397 1.00 0.00 O ATOM 0 H ASP A 42 -11.185 0.095 -1.847 1.00 0.00 H new ATOM 0 HA ASP A 42 -13.174 0.913 -2.370 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -11.652 3.453 -1.680 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -13.365 3.490 -2.051 1.00 0.00 H new ATOM 668 N GLY A 43 -11.844 1.370 -4.935 1.00 0.00 N ATOM 669 CA GLY A 43 -11.925 1.684 -6.352 1.00 0.00 C ATOM 670 C GLY A 43 -10.986 2.800 -6.779 1.00 0.00 C ATOM 671 O GLY A 43 -11.165 3.388 -7.845 1.00 0.00 O ATOM 0 H GLY A 43 -11.224 0.594 -4.703 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.697 0.787 -6.929 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.949 1.968 -6.595 1.00 0.00 H new ATOM 675 N LYS A 44 -10.017 3.130 -5.930 1.00 0.00 N ATOM 676 CA LYS A 44 -9.071 4.205 -6.218 1.00 0.00 C ATOM 677 C LYS A 44 -7.643 3.670 -6.216 1.00 0.00 C ATOM 678 O LYS A 44 -7.268 2.908 -5.328 1.00 0.00 O ATOM 679 CB LYS A 44 -9.198 5.297 -5.152 1.00 0.00 C ATOM 680 CG LYS A 44 -10.131 6.432 -5.546 1.00 0.00 C ATOM 681 CD LYS A 44 -11.177 6.696 -4.473 1.00 0.00 C ATOM 682 CE LYS A 44 -12.577 6.758 -5.061 1.00 0.00 C ATOM 683 NZ LYS A 44 -13.575 6.068 -4.195 1.00 0.00 N ATOM 0 H LYS A 44 -9.866 2.667 -5.034 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.297 4.616 -7.202 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.557 4.848 -4.226 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.209 5.707 -4.945 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -9.550 7.338 -5.719 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.627 6.187 -6.485 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -11.133 5.910 -3.719 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.952 7.635 -3.968 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -12.869 7.800 -5.193 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -12.576 6.300 -6.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -14.536 6.316 -4.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -13.443 5.039 -4.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -13.444 6.367 -3.208 1.00 0.00 H new ATOM 697 N GLU A 45 -6.828 4.129 -7.164 1.00 0.00 N ATOM 698 CA GLU A 45 -5.427 3.723 -7.230 1.00 0.00 C ATOM 699 C GLU A 45 -4.520 4.866 -6.792 1.00 0.00 C ATOM 700 O GLU A 45 -4.997 5.957 -6.478 1.00 0.00 O ATOM 701 CB GLU A 45 -5.058 3.273 -8.648 1.00 0.00 C ATOM 702 CG GLU A 45 -5.652 1.936 -9.040 1.00 0.00 C ATOM 703 CD GLU A 45 -6.755 2.058 -10.070 1.00 0.00 C ATOM 704 OE1 GLU A 45 -7.899 2.366 -9.678 1.00 0.00 O ATOM 705 OE2 GLU A 45 -6.477 1.837 -11.267 1.00 0.00 O ATOM 0 H GLU A 45 -7.114 4.781 -7.895 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.286 2.882 -6.552 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.392 4.030 -9.358 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.973 3.216 -8.730 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.863 1.296 -9.435 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.046 1.445 -8.150 1.00 0.00 H new ATOM 712 N GLY A 46 -3.229 4.559 -6.615 1.00 0.00 N ATOM 713 CA GLY A 46 -2.287 5.536 -6.111 1.00 0.00 C ATOM 714 C GLY A 46 -0.920 4.950 -5.813 1.00 0.00 C ATOM 715 O GLY A 46 -0.658 3.799 -6.135 1.00 0.00 O ATOM 0 H GLY A 46 -2.825 3.644 -6.815 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.180 6.338 -6.841 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.689 5.984 -5.202 1.00 0.00 H new ATOM 719 N LEU A 47 -0.022 5.788 -5.294 1.00 0.00 N ATOM 720 CA LEU A 47 1.352 5.374 -4.992 1.00 0.00 C ATOM 721 C LEU A 47 1.557 5.359 -3.476 1.00 0.00 C ATOM 722 O LEU A 47 1.081 6.254 -2.780 1.00 0.00 O ATOM 723 CB LEU A 47 2.356 6.346 -5.619 1.00 0.00 C ATOM 724 CG LEU A 47 2.527 6.225 -7.136 1.00 0.00 C ATOM 725 CD1 LEU A 47 2.920 4.807 -7.522 1.00 0.00 C ATOM 726 CD2 LEU A 47 1.250 6.643 -7.855 1.00 0.00 C ATOM 0 H LEU A 47 -0.222 6.763 -5.072 1.00 0.00 H new ATOM 0 HA LEU A 47 1.514 4.378 -5.404 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.045 7.364 -5.385 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.327 6.193 -5.148 1.00 0.00 H new ATOM 0 HG LEU A 47 3.329 6.896 -7.443 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.036 4.743 -8.604 1.00 0.00 H new ATOM 0 HD12 LEU A 47 3.862 4.547 -7.040 1.00 0.00 H new ATOM 0 HD13 LEU A 47 2.143 4.114 -7.199 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.392 6.550 -8.932 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.428 6.000 -7.540 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.016 7.678 -7.608 1.00 0.00 H new ATOM 738 N ILE A 48 2.254 4.338 -2.957 1.00 0.00 N ATOM 739 CA ILE A 48 2.505 4.210 -1.519 1.00 0.00 C ATOM 740 C ILE A 48 3.884 3.552 -1.266 1.00 0.00 C ATOM 741 O ILE A 48 4.446 2.932 -2.174 1.00 0.00 O ATOM 742 CB ILE A 48 1.342 3.416 -0.844 1.00 0.00 C ATOM 743 CG1 ILE A 48 0.978 4.035 0.507 1.00 0.00 C ATOM 744 CG2 ILE A 48 1.645 1.925 -0.690 1.00 0.00 C ATOM 745 CD1 ILE A 48 0.168 5.304 0.396 1.00 0.00 C ATOM 0 H ILE A 48 2.655 3.586 -3.518 1.00 0.00 H new ATOM 0 HA ILE A 48 2.535 5.201 -1.067 1.00 0.00 H new ATOM 0 HB ILE A 48 0.486 3.491 -1.514 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.416 3.306 1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 48 1.894 4.247 1.058 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.799 1.429 -0.215 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.818 1.486 -1.672 1.00 0.00 H new ATOM 0 HG23 ILE A 48 2.534 1.796 -0.073 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.052 5.684 1.394 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.736 6.050 -0.160 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.766 5.095 -0.126 1.00 0.00 H new ATOM 757 N PRO A 49 4.462 3.691 -0.041 1.00 0.00 N ATOM 758 CA PRO A 49 5.774 3.122 0.293 1.00 0.00 C ATOM 759 C PRO A 49 5.708 1.638 0.663 1.00 0.00 C ATOM 760 O PRO A 49 4.933 1.227 1.525 1.00 0.00 O ATOM 761 CB PRO A 49 6.228 3.963 1.480 1.00 0.00 C ATOM 762 CG PRO A 49 4.970 4.375 2.152 1.00 0.00 C ATOM 763 CD PRO A 49 3.898 4.428 1.097 1.00 0.00 C ATOM 0 HA PRO A 49 6.457 3.154 -0.556 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.866 3.389 2.152 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.805 4.829 1.155 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.703 3.667 2.936 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.089 5.348 2.628 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.974 3.969 1.448 1.00 0.00 H new ATOM 0 HD3 PRO A 49 3.660 5.456 0.825 1.00 0.00 H new ATOM 771 N SER A 50 6.528 0.852 -0.017 1.00 0.00 N ATOM 772 CA SER A 50 6.586 -0.600 0.180 1.00 0.00 C ATOM 773 C SER A 50 6.841 -1.083 1.622 1.00 0.00 C ATOM 774 O SER A 50 6.237 -2.055 2.069 1.00 0.00 O ATOM 775 CB SER A 50 7.647 -1.218 -0.729 1.00 0.00 C ATOM 776 OG SER A 50 7.379 -2.590 -0.971 1.00 0.00 O ATOM 0 H SER A 50 7.176 1.198 -0.724 1.00 0.00 H new ATOM 0 HA SER A 50 5.580 -0.934 -0.072 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.678 -0.678 -1.676 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.630 -1.112 -0.270 1.00 0.00 H new ATOM 0 HG SER A 50 8.072 -2.960 -1.556 1.00 0.00 H new ATOM 782 N ASN A 51 7.662 -0.339 2.369 1.00 0.00 N ATOM 783 CA ASN A 51 7.954 -0.651 3.782 1.00 0.00 C ATOM 784 C ASN A 51 6.797 -0.227 4.699 1.00 0.00 C ATOM 785 O ASN A 51 6.784 -0.551 5.885 1.00 0.00 O ATOM 786 CB ASN A 51 9.232 0.074 4.213 1.00 0.00 C ATOM 787 CG ASN A 51 10.494 -0.639 3.773 1.00 0.00 C ATOM 788 OD1 ASN A 51 10.592 -1.863 3.850 1.00 0.00 O ATOM 789 ND2 ASN A 51 11.474 0.130 3.310 1.00 0.00 N ATOM 0 H ASN A 51 8.142 0.491 2.021 1.00 0.00 H new ATOM 0 HA ASN A 51 8.085 -1.730 3.870 1.00 0.00 H new ATOM 0 HB2 ASN A 51 9.228 1.082 3.799 1.00 0.00 H new ATOM 0 HB3 ASN A 51 9.238 0.175 5.298 1.00 0.00 H new ATOM 0 HD21 ASN A 51 12.350 -0.291 3.001 1.00 0.00 H new ATOM 0 HD22 ASN A 51 11.350 1.141 3.263 1.00 0.00 H new ATOM 796 N TYR A 52 5.835 0.486 4.137 1.00 0.00 N ATOM 797 CA TYR A 52 4.694 0.971 4.916 1.00 0.00 C ATOM 798 C TYR A 52 3.497 0.014 4.868 1.00 0.00 C ATOM 799 O TYR A 52 2.490 0.231 5.558 1.00 0.00 O ATOM 800 CB TYR A 52 4.318 2.352 4.378 1.00 0.00 C ATOM 801 CG TYR A 52 2.942 2.864 4.738 1.00 0.00 C ATOM 802 CD1 TYR A 52 2.720 3.545 5.926 1.00 0.00 C ATOM 803 CD2 TYR A 52 1.870 2.686 3.871 1.00 0.00 C ATOM 804 CE1 TYR A 52 1.468 4.030 6.244 1.00 0.00 C ATOM 805 CE2 TYR A 52 0.614 3.168 4.183 1.00 0.00 C ATOM 806 CZ TYR A 52 0.417 3.838 5.371 1.00 0.00 C ATOM 807 OH TYR A 52 -0.833 4.322 5.684 1.00 0.00 O ATOM 0 H TYR A 52 5.815 0.744 3.150 1.00 0.00 H new ATOM 0 HA TYR A 52 4.978 1.031 5.967 1.00 0.00 H new ATOM 0 HB2 TYR A 52 5.054 3.071 4.738 1.00 0.00 H new ATOM 0 HB3 TYR A 52 4.400 2.329 3.291 1.00 0.00 H new ATOM 0 HD1 TYR A 52 3.540 3.698 6.612 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.022 2.162 2.939 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.311 4.558 7.173 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -0.209 3.021 3.500 1.00 0.00 H new ATOM 0 HH TYR A 52 -0.792 5.296 5.781 1.00 0.00 H new ATOM 817 N ILE A 53 3.631 -1.073 4.113 1.00 0.00 N ATOM 818 CA ILE A 53 2.579 -2.078 4.020 1.00 0.00 C ATOM 819 C ILE A 53 3.044 -3.442 4.525 1.00 0.00 C ATOM 820 O ILE A 53 4.077 -3.960 4.100 1.00 0.00 O ATOM 821 CB ILE A 53 2.077 -2.211 2.578 1.00 0.00 C ATOM 822 CG1 ILE A 53 3.243 -2.485 1.624 1.00 0.00 C ATOM 823 CG2 ILE A 53 1.342 -0.946 2.183 1.00 0.00 C ATOM 824 CD1 ILE A 53 3.241 -3.881 1.049 1.00 0.00 C ATOM 0 H ILE A 53 4.460 -1.280 3.556 1.00 0.00 H new ATOM 0 HA ILE A 53 1.763 -1.739 4.658 1.00 0.00 H new ATOM 0 HB ILE A 53 1.390 -3.055 2.513 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.209 -1.765 0.807 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.181 -2.321 2.154 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.984 -1.038 1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 53 0.494 -0.794 2.851 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.018 -0.094 2.256 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.095 -4.001 0.383 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.307 -4.608 1.858 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.320 -4.043 0.490 1.00 0.00 H new ATOM 836 N GLU A 54 2.263 -4.012 5.437 1.00 0.00 N ATOM 837 CA GLU A 54 2.565 -5.317 6.018 1.00 0.00 C ATOM 838 C GLU A 54 2.068 -6.452 5.123 1.00 0.00 C ATOM 839 O GLU A 54 0.864 -6.668 4.992 1.00 0.00 O ATOM 840 CB GLU A 54 1.931 -5.435 7.406 1.00 0.00 C ATOM 841 CG GLU A 54 2.940 -5.393 8.543 1.00 0.00 C ATOM 842 CD GLU A 54 2.557 -6.305 9.692 1.00 0.00 C ATOM 843 OE1 GLU A 54 2.626 -7.540 9.518 1.00 0.00 O ATOM 844 OE2 GLU A 54 2.190 -5.785 10.768 1.00 0.00 O ATOM 0 H GLU A 54 1.407 -3.586 5.793 1.00 0.00 H new ATOM 0 HA GLU A 54 3.648 -5.402 6.106 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.214 -4.625 7.538 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.372 -6.369 7.462 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.921 -5.682 8.165 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.028 -4.370 8.909 1.00 0.00 H new