USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=10 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+ 151:sc= -0.159 (180deg=-0.65) USER MOD Single : A 7 HIS : no HD1:sc= -0.479 X(o=-0.48,f=-0.25) 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 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.371 K(o=-0.37,f=-3.1!) USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= -0.059 (180deg=-0.487) USER MOD Single : A 34 SER OG : rot 180:sc= 0.0792 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot -169:sc= -1.21 USER MOD Single : A 44 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.57) USER MOD Single : A 50 SER OG : rot -157:sc= 0.33 USER MOD Single : A 51 ASN : amide:sc= 0.123 X(o=0.12,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 -2.584 -8.651 -2.047 1.00 0.00 N ATOM 21 CA GLU A 2 -3.311 -7.964 -0.982 1.00 0.00 C ATOM 22 C GLU A 2 -2.347 -7.542 0.131 1.00 0.00 C ATOM 23 O GLU A 2 -1.405 -8.270 0.446 1.00 0.00 O ATOM 24 CB GLU A 2 -4.420 -8.832 -0.375 1.00 0.00 C ATOM 25 CG GLU A 2 -3.963 -10.235 -0.008 1.00 0.00 C ATOM 26 CD GLU A 2 -3.870 -11.152 -1.212 1.00 0.00 C ATOM 27 OE1 GLU A 2 -4.859 -11.240 -1.970 1.00 0.00 O ATOM 28 OE2 GLU A 2 -2.807 -11.781 -1.397 1.00 0.00 O ATOM 0 HA GLU A 2 -3.776 -7.088 -1.435 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.807 -8.340 0.517 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -5.245 -8.901 -1.084 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.989 -10.180 0.478 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.657 -10.661 0.716 1.00 0.00 H new ATOM 35 N ALA A 3 -2.595 -6.389 0.751 1.00 0.00 N ATOM 36 CA ALA A 3 -1.728 -5.920 1.835 1.00 0.00 C ATOM 37 C ALA A 3 -2.491 -5.159 2.918 1.00 0.00 C ATOM 38 O ALA A 3 -3.687 -4.902 2.796 1.00 0.00 O ATOM 39 CB ALA A 3 -0.627 -5.048 1.264 1.00 0.00 C ATOM 0 H ALA A 3 -3.375 -5.770 0.528 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.301 -6.802 2.312 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.017 -4.700 2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.037 -5.626 0.553 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.068 -4.190 0.757 1.00 0.00 H new ATOM 45 N ILE A 4 -1.763 -4.817 3.986 1.00 0.00 N ATOM 46 CA ILE A 4 -2.337 -4.088 5.120 1.00 0.00 C ATOM 47 C ILE A 4 -1.380 -3.000 5.634 1.00 0.00 C ATOM 48 O ILE A 4 -0.176 -3.226 5.763 1.00 0.00 O ATOM 49 CB ILE A 4 -2.698 -5.048 6.286 1.00 0.00 C ATOM 50 CG1 ILE A 4 -3.795 -6.021 5.842 1.00 0.00 C ATOM 51 CG2 ILE A 4 -3.143 -4.288 7.533 1.00 0.00 C ATOM 52 CD1 ILE A 4 -3.461 -7.476 6.097 1.00 0.00 C ATOM 0 H ILE A 4 -0.772 -5.035 4.088 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.248 -3.612 4.757 1.00 0.00 H new ATOM 0 HB ILE A 4 -1.799 -5.606 6.546 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.720 -5.773 6.363 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.982 -5.882 4.777 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.386 -4.997 8.324 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.338 -3.634 7.867 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.023 -3.689 7.299 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.285 -8.103 5.757 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.554 -7.742 5.554 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.304 -7.632 7.164 1.00 0.00 H new ATOM 64 N ALA A 5 -1.940 -1.836 5.969 1.00 0.00 N ATOM 65 CA ALA A 5 -1.159 -0.711 6.493 1.00 0.00 C ATOM 66 C ALA A 5 -0.657 -0.962 7.916 1.00 0.00 C ATOM 67 O ALA A 5 -1.453 -1.186 8.839 1.00 0.00 O ATOM 68 CB ALA A 5 -1.974 0.569 6.427 1.00 0.00 C ATOM 0 H ALA A 5 -2.939 -1.646 5.886 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.276 -0.605 5.862 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.383 1.397 6.819 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.245 0.775 5.391 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.879 0.455 7.023 1.00 0.00 H new ATOM 74 N LYS A 6 0.655 -0.845 8.109 1.00 0.00 N ATOM 75 CA LYS A 6 1.235 -0.998 9.444 1.00 0.00 C ATOM 76 C LYS A 6 1.267 0.345 10.193 1.00 0.00 C ATOM 77 O LYS A 6 1.310 0.389 11.422 1.00 0.00 O ATOM 78 CB LYS A 6 2.639 -1.596 9.369 1.00 0.00 C ATOM 79 CG LYS A 6 2.743 -2.960 10.039 1.00 0.00 C ATOM 80 CD LYS A 6 2.633 -2.852 11.555 1.00 0.00 C ATOM 81 CE LYS A 6 1.301 -3.390 12.060 1.00 0.00 C ATOM 82 NZ LYS A 6 1.106 -4.826 11.702 1.00 0.00 N ATOM 0 H LYS A 6 1.330 -0.648 7.370 1.00 0.00 H new ATOM 0 HA LYS A 6 0.598 -1.686 10.000 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.933 -1.688 8.323 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.345 -0.912 9.840 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.955 -3.612 9.662 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.693 -3.424 9.775 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.449 -3.405 12.020 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.742 -1.810 11.855 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.251 -3.276 13.143 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.488 -2.798 11.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.504 -5.283 12.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.649 -4.893 10.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.029 -5.304 11.670 1.00 0.00 H new ATOM 96 N HIS A 7 1.233 1.431 9.416 1.00 0.00 N ATOM 97 CA HIS A 7 1.243 2.790 9.968 1.00 0.00 C ATOM 98 C HIS A 7 0.479 3.745 9.042 1.00 0.00 C ATOM 99 O HIS A 7 -0.153 3.340 8.066 1.00 0.00 O ATOM 100 CB HIS A 7 2.676 3.280 10.185 1.00 0.00 C ATOM 101 CG HIS A 7 2.955 3.683 11.604 1.00 0.00 C ATOM 102 ND1 HIS A 7 4.209 4.043 12.052 1.00 0.00 N ATOM 103 CD2 HIS A 7 2.132 3.790 12.677 1.00 0.00 C ATOM 104 CE1 HIS A 7 4.145 4.350 13.337 1.00 0.00 C ATOM 105 NE2 HIS A 7 2.896 4.206 13.738 1.00 0.00 N ATOM 0 H HIS A 7 1.198 1.396 8.397 1.00 0.00 H new ATOM 0 HA HIS A 7 0.744 2.771 10.937 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.370 2.492 9.895 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.866 4.129 9.529 1.00 0.00 H new ATOM 0 HD2 HIS A 7 1.072 3.586 12.693 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.974 4.665 13.953 1.00 0.00 H new ATOM 0 HE2 HIS A 7 2.554 4.376 14.684 1.00 0.00 H new ATOM 114 N ASP A 8 0.428 5.000 9.502 1.00 0.00 N ATOM 115 CA ASP A 8 -0.349 6.029 8.804 1.00 0.00 C ATOM 116 C ASP A 8 0.478 6.717 7.721 1.00 0.00 C ATOM 117 O ASP A 8 1.683 6.919 7.881 1.00 0.00 O ATOM 118 CB ASP A 8 -0.907 7.088 9.778 1.00 0.00 C ATOM 119 CG ASP A 8 -0.310 7.029 11.180 1.00 0.00 C ATOM 120 OD1 ASP A 8 0.919 7.210 11.314 1.00 0.00 O ATOM 121 OD2 ASP A 8 -1.076 6.814 12.146 1.00 0.00 O ATOM 0 H ASP A 8 0.908 5.324 10.342 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.188 5.515 8.334 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.727 8.079 9.361 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.988 6.964 9.851 1.00 0.00 H new ATOM 126 N PHE A 9 -0.179 7.066 6.614 1.00 0.00 N ATOM 127 CA PHE A 9 0.504 7.744 5.514 1.00 0.00 C ATOM 128 C PHE A 9 -0.376 8.833 4.892 1.00 0.00 C ATOM 129 O PHE A 9 -1.426 8.544 4.319 1.00 0.00 O ATOM 130 CB PHE A 9 0.921 6.767 4.416 1.00 0.00 C ATOM 131 CG PHE A 9 1.929 7.340 3.460 1.00 0.00 C ATOM 132 CD1 PHE A 9 3.190 7.711 3.902 1.00 0.00 C ATOM 133 CD2 PHE A 9 1.616 7.508 2.121 1.00 0.00 C ATOM 134 CE1 PHE A 9 4.120 8.241 3.026 1.00 0.00 C ATOM 135 CE2 PHE A 9 2.541 8.037 1.240 1.00 0.00 C ATOM 136 CZ PHE A 9 3.793 8.404 1.692 1.00 0.00 C ATOM 0 H PHE A 9 -1.172 6.893 6.457 1.00 0.00 H new ATOM 0 HA PHE A 9 1.395 8.199 5.945 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.336 5.870 4.876 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.036 6.459 3.859 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.449 7.585 4.943 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.638 7.223 1.761 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.099 8.527 3.383 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.284 8.163 0.199 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.516 8.818 1.005 1.00 0.00 H new ATOM 146 N SER A 10 0.111 10.068 4.916 1.00 0.00 N ATOM 147 CA SER A 10 -0.611 11.174 4.289 1.00 0.00 C ATOM 148 C SER A 10 0.167 11.716 3.088 1.00 0.00 C ATOM 149 O SER A 10 1.311 12.158 3.192 1.00 0.00 O ATOM 150 CB SER A 10 -0.922 12.286 5.292 1.00 0.00 C ATOM 151 OG SER A 10 0.178 12.517 6.150 1.00 0.00 O ATOM 0 H SER A 10 0.993 10.330 5.357 1.00 0.00 H new ATOM 0 HA SER A 10 -1.565 10.786 3.931 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.170 13.203 4.758 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.797 12.014 5.882 1.00 0.00 H new ATOM 0 HG SER A 10 -0.044 13.233 6.781 1.00 0.00 H new ATOM 157 N ALA A 11 -0.504 11.626 1.937 1.00 0.00 N ATOM 158 CA ALA A 11 0.033 12.041 0.640 1.00 0.00 C ATOM 159 C ALA A 11 0.518 13.485 0.621 1.00 0.00 C ATOM 160 O ALA A 11 -0.047 14.358 1.280 1.00 0.00 O ATOM 161 CB ALA A 11 -1.042 11.849 -0.410 1.00 0.00 C ATOM 0 H ALA A 11 -1.453 11.256 1.880 1.00 0.00 H new ATOM 0 HA ALA A 11 0.906 11.422 0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.658 12.154 -1.384 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.331 10.799 -0.447 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.911 12.456 -0.156 1.00 0.00 H new ATOM 167 N THR A 12 1.627 13.698 -0.082 1.00 0.00 N ATOM 168 CA THR A 12 2.240 15.020 -0.187 1.00 0.00 C ATOM 169 C THR A 12 2.207 15.511 -1.638 1.00 0.00 C ATOM 170 O THR A 12 2.767 16.559 -1.966 1.00 0.00 O ATOM 171 CB THR A 12 3.677 15.007 0.346 1.00 0.00 C ATOM 172 OG1 THR A 12 3.778 14.218 1.525 1.00 0.00 O ATOM 173 CG2 THR A 12 4.203 16.390 0.664 1.00 0.00 C ATOM 0 H THR A 12 2.123 12.966 -0.591 1.00 0.00 H new ATOM 0 HA THR A 12 1.662 15.710 0.427 1.00 0.00 H new ATOM 0 HB THR A 12 4.279 14.581 -0.456 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.704 14.224 1.844 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.224 16.314 1.037 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.191 17.000 -0.239 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.573 16.853 1.423 1.00 0.00 H new ATOM 181 N ALA A 13 1.537 14.743 -2.499 1.00 0.00 N ATOM 182 CA ALA A 13 1.412 15.080 -3.911 1.00 0.00 C ATOM 183 C ALA A 13 0.068 14.588 -4.457 1.00 0.00 C ATOM 184 O ALA A 13 -0.608 13.759 -3.845 1.00 0.00 O ATOM 185 CB ALA A 13 2.574 14.477 -4.695 1.00 0.00 C ATOM 0 H ALA A 13 1.070 13.876 -2.236 1.00 0.00 H new ATOM 0 HA ALA A 13 1.446 16.164 -4.024 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.473 14.733 -5.750 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.515 14.873 -4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.565 13.393 -4.583 1.00 0.00 H new ATOM 191 N ASP A 14 -0.316 15.144 -5.602 1.00 0.00 N ATOM 192 CA ASP A 14 -1.585 14.825 -6.257 1.00 0.00 C ATOM 193 C ASP A 14 -1.657 13.407 -6.827 1.00 0.00 C ATOM 194 O ASP A 14 -2.749 12.872 -7.011 1.00 0.00 O ATOM 195 CB ASP A 14 -1.850 15.806 -7.395 1.00 0.00 C ATOM 196 CG ASP A 14 -2.091 17.215 -6.897 1.00 0.00 C ATOM 197 OD1 ASP A 14 -3.209 17.490 -6.412 1.00 0.00 O ATOM 198 OD2 ASP A 14 -1.161 18.044 -6.990 1.00 0.00 O ATOM 0 H ASP A 14 0.245 15.831 -6.105 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.339 14.902 -5.474 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.000 15.805 -8.077 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.717 15.472 -7.965 1.00 0.00 H new ATOM 203 N ASP A 15 -0.513 12.825 -7.179 1.00 0.00 N ATOM 204 CA ASP A 15 -0.499 11.497 -7.795 1.00 0.00 C ATOM 205 C ASP A 15 -0.245 10.355 -6.803 1.00 0.00 C ATOM 206 O ASP A 15 -0.052 9.200 -7.184 1.00 0.00 O ATOM 207 CB ASP A 15 0.558 11.455 -8.896 1.00 0.00 C ATOM 208 CG ASP A 15 -0.036 11.124 -10.251 1.00 0.00 C ATOM 209 OD1 ASP A 15 -0.163 9.922 -10.567 1.00 0.00 O ATOM 210 OD2 ASP A 15 -0.375 12.068 -10.994 1.00 0.00 O ATOM 0 H ASP A 15 0.408 13.245 -7.051 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.497 11.338 -8.203 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.063 12.420 -8.949 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.315 10.713 -8.642 1.00 0.00 H new ATOM 215 N GLU A 16 -0.239 10.717 -5.520 1.00 0.00 N ATOM 216 CA GLU A 16 -0.003 9.775 -4.429 1.00 0.00 C ATOM 217 C GLU A 16 -1.297 9.404 -3.696 1.00 0.00 C ATOM 218 O GLU A 16 -2.325 10.063 -3.850 1.00 0.00 O ATOM 219 CB GLU A 16 0.985 10.385 -3.436 1.00 0.00 C ATOM 220 CG GLU A 16 2.081 9.428 -2.998 1.00 0.00 C ATOM 221 CD GLU A 16 3.417 9.736 -3.641 1.00 0.00 C ATOM 222 OE1 GLU A 16 3.540 9.555 -4.871 1.00 0.00 O ATOM 223 OE2 GLU A 16 4.340 10.157 -2.914 1.00 0.00 O ATOM 0 H GLU A 16 -0.398 11.675 -5.209 1.00 0.00 H new ATOM 0 HA GLU A 16 0.406 8.862 -4.863 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.443 11.265 -3.887 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.439 10.725 -2.556 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.185 9.473 -1.914 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.789 8.408 -3.248 1.00 0.00 H new ATOM 230 N LEU A 17 -1.220 8.351 -2.879 1.00 0.00 N ATOM 231 CA LEU A 17 -2.388 7.895 -2.120 1.00 0.00 C ATOM 232 C LEU A 17 -2.127 7.858 -0.616 1.00 0.00 C ATOM 233 O LEU A 17 -1.007 7.610 -0.170 1.00 0.00 O ATOM 234 CB LEU A 17 -2.807 6.496 -2.568 1.00 0.00 C ATOM 235 CG LEU A 17 -4.203 6.405 -3.199 1.00 0.00 C ATOM 236 CD1 LEU A 17 -4.574 4.955 -3.473 1.00 0.00 C ATOM 237 CD2 LEU A 17 -5.246 7.057 -2.300 1.00 0.00 C ATOM 0 H LEU A 17 -0.373 7.804 -2.727 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.182 8.615 -2.319 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.076 6.127 -3.287 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.771 5.829 -1.706 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.181 6.943 -4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.567 4.912 -3.920 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.848 4.517 -4.158 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.573 4.396 -2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.228 6.981 -2.767 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.263 6.550 -1.335 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.995 8.107 -2.153 1.00 0.00 H new ATOM 249 N SER A 18 -3.181 8.122 0.152 1.00 0.00 N ATOM 250 CA SER A 18 -3.086 8.111 1.608 1.00 0.00 C ATOM 251 C SER A 18 -3.677 6.820 2.194 1.00 0.00 C ATOM 252 O SER A 18 -4.540 6.192 1.580 1.00 0.00 O ATOM 253 CB SER A 18 -3.812 9.325 2.197 1.00 0.00 C ATOM 254 OG SER A 18 -5.214 9.115 2.242 1.00 0.00 O ATOM 0 H SER A 18 -4.108 8.346 -0.209 1.00 0.00 H new ATOM 0 HA SER A 18 -2.030 8.157 1.873 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.439 9.522 3.202 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.593 10.208 1.597 1.00 0.00 H new ATOM 0 HG SER A 18 -5.651 9.905 2.624 1.00 0.00 H new ATOM 260 N PHE A 19 -3.205 6.426 3.379 1.00 0.00 N ATOM 261 CA PHE A 19 -3.693 5.203 4.034 1.00 0.00 C ATOM 262 C PHE A 19 -3.367 5.201 5.523 1.00 0.00 C ATOM 263 O PHE A 19 -2.475 5.921 5.974 1.00 0.00 O ATOM 264 CB PHE A 19 -3.085 3.950 3.381 1.00 0.00 C ATOM 265 CG PHE A 19 -3.061 3.921 1.882 1.00 0.00 C ATOM 266 CD1 PHE A 19 -4.154 3.470 1.168 1.00 0.00 C ATOM 267 CD2 PHE A 19 -1.926 4.304 1.189 1.00 0.00 C ATOM 268 CE1 PHE A 19 -4.117 3.409 -0.210 1.00 0.00 C ATOM 269 CE2 PHE A 19 -1.886 4.238 -0.189 1.00 0.00 C ATOM 270 CZ PHE A 19 -2.984 3.790 -0.887 1.00 0.00 C ATOM 0 H PHE A 19 -2.490 6.930 3.904 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.776 5.185 3.911 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.062 3.840 3.741 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.641 3.080 3.730 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.046 3.162 1.693 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.062 4.658 1.732 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.981 3.061 -0.757 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.994 4.538 -0.719 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.955 3.738 -1.965 1.00 0.00 H new ATOM 280 N ARG A 20 -4.109 4.393 6.284 1.00 0.00 N ATOM 281 CA ARG A 20 -3.906 4.306 7.729 1.00 0.00 C ATOM 282 C ARG A 20 -3.632 2.868 8.181 1.00 0.00 C ATOM 283 O ARG A 20 -4.052 1.895 7.540 1.00 0.00 O ATOM 284 CB ARG A 20 -5.114 4.875 8.495 1.00 0.00 C ATOM 285 CG ARG A 20 -6.424 4.910 7.705 1.00 0.00 C ATOM 286 CD ARG A 20 -6.732 6.307 7.196 1.00 0.00 C ATOM 287 NE ARG A 20 -6.804 7.289 8.278 1.00 0.00 N ATOM 288 CZ ARG A 20 -7.801 7.358 9.159 1.00 0.00 C ATOM 289 NH1 ARG A 20 -8.813 6.501 9.099 1.00 0.00 N ATOM 290 NH2 ARG A 20 -7.787 8.290 10.104 1.00 0.00 N ATOM 0 H ARG A 20 -4.852 3.793 5.925 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.027 4.907 7.960 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.266 4.280 9.396 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.875 5.888 8.818 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.360 4.221 6.863 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.241 4.564 8.338 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.964 6.610 6.484 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.679 6.294 6.656 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.043 7.963 8.363 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.831 5.783 8.375 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.573 6.560 9.777 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.013 8.953 10.155 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.550 8.344 10.779 1.00 0.00 H new ATOM 304 N LYS A 21 -2.937 2.751 9.313 1.00 0.00 N ATOM 305 CA LYS A 21 -2.600 1.445 9.874 1.00 0.00 C ATOM 306 C LYS A 21 -3.836 0.565 9.977 1.00 0.00 C ATOM 307 O LYS A 21 -4.917 0.943 9.529 1.00 0.00 O ATOM 308 CB LYS A 21 -1.905 1.604 11.238 1.00 0.00 C ATOM 309 CG LYS A 21 -2.832 2.006 12.378 1.00 0.00 C ATOM 310 CD LYS A 21 -2.047 2.347 13.640 1.00 0.00 C ATOM 311 CE LYS A 21 -2.200 1.273 14.707 1.00 0.00 C ATOM 312 NZ LYS A 21 -0.882 0.817 15.235 1.00 0.00 N ATOM 0 H LYS A 21 -2.598 3.544 9.858 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.900 0.950 9.200 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.420 0.663 11.496 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.118 2.353 11.145 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.430 2.866 12.076 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.526 1.193 12.588 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.992 2.465 13.391 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.390 3.303 14.035 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.804 1.661 15.527 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.737 0.421 14.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.032 0.086 15.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.314 0.423 14.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.379 1.624 15.657 1.00 0.00 H new ATOM 326 N GLY A 22 -3.661 -0.614 10.555 1.00 0.00 N ATOM 327 CA GLY A 22 -4.762 -1.563 10.699 1.00 0.00 C ATOM 328 C GLY A 22 -5.560 -1.854 9.410 1.00 0.00 C ATOM 329 O GLY A 22 -6.185 -2.911 9.306 1.00 0.00 O ATOM 0 H GLY A 22 -2.771 -0.939 10.932 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.361 -2.503 11.078 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.450 -1.183 11.454 1.00 0.00 H new ATOM 333 N GLN A 23 -5.587 -0.916 8.456 1.00 0.00 N ATOM 334 CA GLN A 23 -6.384 -1.106 7.241 1.00 0.00 C ATOM 335 C GLN A 23 -5.775 -2.003 6.158 1.00 0.00 C ATOM 336 O GLN A 23 -4.587 -2.314 6.196 1.00 0.00 O ATOM 337 CB GLN A 23 -6.695 0.230 6.568 1.00 0.00 C ATOM 338 CG GLN A 23 -7.248 1.277 7.529 1.00 0.00 C ATOM 339 CD GLN A 23 -8.605 1.800 7.105 1.00 0.00 C ATOM 340 OE1 GLN A 23 -9.127 1.424 6.056 1.00 0.00 O ATOM 341 NE2 GLN A 23 -9.186 2.666 7.926 1.00 0.00 N ATOM 0 H GLN A 23 -5.076 -0.034 8.500 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.272 -1.610 7.624 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.787 0.616 6.105 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.416 0.066 5.767 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.325 0.844 8.526 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.547 2.109 7.596 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.715 2.949 8.785 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.104 3.049 7.698 1.00 0.00 H new ATOM 350 N ILE A 24 -6.610 -2.457 5.223 1.00 0.00 N ATOM 351 CA ILE A 24 -6.168 -3.358 4.158 1.00 0.00 C ATOM 352 C ILE A 24 -6.114 -2.660 2.799 1.00 0.00 C ATOM 353 O ILE A 24 -7.145 -2.361 2.199 1.00 0.00 O ATOM 354 CB ILE A 24 -7.095 -4.592 4.039 1.00 0.00 C ATOM 355 CG1 ILE A 24 -7.504 -5.111 5.423 1.00 0.00 C ATOM 356 CG2 ILE A 24 -6.412 -5.696 3.243 1.00 0.00 C ATOM 357 CD1 ILE A 24 -8.990 -5.360 5.556 1.00 0.00 C ATOM 0 H ILE A 24 -7.600 -2.214 5.182 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.163 -3.677 4.434 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.998 -4.284 3.511 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.968 -6.038 5.628 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.195 -4.390 6.179 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -7.077 -6.556 3.169 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.177 -5.332 2.243 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.492 -5.992 3.747 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.209 -5.726 6.559 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.532 -4.430 5.382 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -9.301 -6.104 4.823 1.00 0.00 H new ATOM 369 N LEU A 25 -4.904 -2.410 2.321 1.00 0.00 N ATOM 370 CA LEU A 25 -4.707 -1.751 1.032 1.00 0.00 C ATOM 371 C LEU A 25 -4.394 -2.779 -0.065 1.00 0.00 C ATOM 372 O LEU A 25 -3.631 -3.719 0.156 1.00 0.00 O ATOM 373 CB LEU A 25 -3.588 -0.706 1.160 1.00 0.00 C ATOM 374 CG LEU A 25 -2.153 -1.233 1.145 1.00 0.00 C ATOM 375 CD1 LEU A 25 -1.171 -0.068 1.128 1.00 0.00 C ATOM 376 CD2 LEU A 25 -1.893 -2.122 2.353 1.00 0.00 C ATOM 0 H LEU A 25 -4.040 -2.653 2.805 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.627 -1.243 0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.696 0.010 0.346 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.739 -0.157 2.089 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.013 -1.830 0.244 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.151 -0.452 1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.340 0.537 0.237 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.319 0.545 2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.866 -2.486 2.322 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.048 -1.548 3.267 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.579 -2.969 2.336 1.00 0.00 H new ATOM 388 N LYS A 26 -4.983 -2.595 -1.247 1.00 0.00 N ATOM 389 CA LYS A 26 -4.778 -3.519 -2.370 1.00 0.00 C ATOM 390 C LYS A 26 -3.598 -3.094 -3.238 1.00 0.00 C ATOM 391 O LYS A 26 -3.664 -2.071 -3.916 1.00 0.00 O ATOM 392 CB LYS A 26 -6.047 -3.570 -3.220 1.00 0.00 C ATOM 393 CG LYS A 26 -7.034 -4.646 -2.798 1.00 0.00 C ATOM 394 CD LYS A 26 -8.311 -4.580 -3.623 1.00 0.00 C ATOM 395 CE LYS A 26 -9.407 -3.811 -2.896 1.00 0.00 C ATOM 396 NZ LYS A 26 -9.156 -2.344 -2.899 1.00 0.00 N ATOM 0 H LYS A 26 -5.607 -1.815 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.556 -4.506 -1.963 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.542 -2.600 -3.173 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.768 -3.736 -4.261 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.575 -5.628 -2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.275 -4.527 -1.742 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.103 -4.101 -4.580 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.657 -5.590 -3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.368 -4.015 -3.369 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.476 -4.165 -1.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.035 -1.841 -2.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.425 -2.115 -2.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.832 -2.049 -3.842 1.00 0.00 H new ATOM 410 N ILE A 27 -2.583 -3.951 -3.332 1.00 0.00 N ATOM 411 CA ILE A 27 -1.431 -3.680 -4.192 1.00 0.00 C ATOM 412 C ILE A 27 -1.470 -4.456 -5.510 1.00 0.00 C ATOM 413 O ILE A 27 -2.096 -5.510 -5.615 1.00 0.00 O ATOM 414 CB ILE A 27 -0.110 -3.990 -3.469 1.00 0.00 C ATOM 415 CG1 ILE A 27 -0.091 -5.438 -2.987 1.00 0.00 C ATOM 416 CG2 ILE A 27 0.091 -3.037 -2.307 1.00 0.00 C ATOM 417 CD1 ILE A 27 1.252 -5.879 -2.457 1.00 0.00 C ATOM 0 H ILE A 27 -2.534 -4.835 -2.826 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.486 -2.617 -4.426 1.00 0.00 H new ATOM 0 HB ILE A 27 0.711 -3.854 -4.173 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.840 -5.562 -2.205 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.380 -6.091 -3.811 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.030 -3.269 -1.805 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.121 -2.012 -2.678 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.733 -3.144 -1.602 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.192 -6.918 -2.132 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.001 -5.787 -3.243 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.534 -5.251 -1.612 1.00 0.00 H new ATOM 518 N SER A 34 10.964 -1.186 -6.156 1.00 0.00 N ATOM 519 CA SER A 34 11.824 -0.218 -5.484 1.00 0.00 C ATOM 520 C SER A 34 11.118 0.417 -4.277 1.00 0.00 C ATOM 521 O SER A 34 10.414 -0.272 -3.538 1.00 0.00 O ATOM 522 CB SER A 34 12.271 0.857 -6.486 1.00 0.00 C ATOM 523 OG SER A 34 13.468 1.490 -6.060 1.00 0.00 O ATOM 0 HA SER A 34 12.703 -0.739 -5.105 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.425 0.404 -7.465 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.483 1.602 -6.600 1.00 0.00 H new ATOM 0 HG SER A 34 13.731 2.168 -6.717 1.00 0.00 H new ATOM 529 N ASN A 35 11.417 1.682 -4.000 1.00 0.00 N ATOM 530 CA ASN A 35 10.889 2.350 -2.813 1.00 0.00 C ATOM 531 C ASN A 35 9.440 2.805 -2.972 1.00 0.00 C ATOM 532 O ASN A 35 8.709 2.862 -1.983 1.00 0.00 O ATOM 533 CB ASN A 35 11.770 3.539 -2.419 1.00 0.00 C ATOM 534 CG ASN A 35 13.215 3.143 -2.195 1.00 0.00 C ATOM 535 OD1 ASN A 35 13.550 2.524 -1.184 1.00 0.00 O ATOM 536 ND2 ASN A 35 14.079 3.494 -3.139 1.00 0.00 N ATOM 0 H ASN A 35 12.021 2.265 -4.579 1.00 0.00 H new ATOM 0 HA ASN A 35 10.904 1.605 -2.017 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.722 4.297 -3.201 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.376 3.993 -1.510 1.00 0.00 H new ATOM 0 HD21 ASN A 35 15.065 3.251 -3.044 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.757 4.006 -3.960 1.00 0.00 H new ATOM 543 N TRP A 36 9.001 3.107 -4.193 1.00 0.00 N ATOM 544 CA TRP A 36 7.612 3.526 -4.395 1.00 0.00 C ATOM 545 C TRP A 36 6.830 2.441 -5.146 1.00 0.00 C ATOM 546 O TRP A 36 7.311 1.923 -6.153 1.00 0.00 O ATOM 547 CB TRP A 36 7.540 4.826 -5.203 1.00 0.00 C ATOM 548 CG TRP A 36 8.745 5.711 -5.098 1.00 0.00 C ATOM 549 CD1 TRP A 36 9.181 6.382 -3.990 1.00 0.00 C ATOM 550 CD2 TRP A 36 9.651 6.042 -6.154 1.00 0.00 C ATOM 551 NE1 TRP A 36 10.314 7.099 -4.292 1.00 0.00 N ATOM 552 CE2 TRP A 36 10.622 6.907 -5.616 1.00 0.00 C ATOM 553 CE3 TRP A 36 9.738 5.687 -7.504 1.00 0.00 C ATOM 554 CZ2 TRP A 36 11.666 7.422 -6.381 1.00 0.00 C ATOM 555 CZ3 TRP A 36 10.775 6.198 -8.262 1.00 0.00 C ATOM 556 CH2 TRP A 36 11.727 7.057 -7.699 1.00 0.00 C ATOM 0 H TRP A 36 9.569 3.072 -5.039 1.00 0.00 H new ATOM 0 HA TRP A 36 7.174 3.688 -3.410 1.00 0.00 H new ATOM 0 HB2 TRP A 36 7.384 4.575 -6.252 1.00 0.00 H new ATOM 0 HB3 TRP A 36 6.666 5.390 -4.877 1.00 0.00 H new ATOM 0 HD1 TRP A 36 8.706 6.353 -3.021 1.00 0.00 H new ATOM 0 HE1 TRP A 36 10.840 7.679 -3.639 1.00 0.00 H new ATOM 0 HE3 TRP A 36 9.008 5.025 -7.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 12.401 8.085 -5.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 10.852 5.930 -9.305 1.00 0.00 H new ATOM 0 HH2 TRP A 36 12.526 7.439 -8.317 1.00 0.00 H new ATOM 567 N TYR A 37 5.632 2.086 -4.675 1.00 0.00 N ATOM 568 CA TYR A 37 4.823 1.069 -5.345 1.00 0.00 C ATOM 569 C TYR A 37 3.383 1.555 -5.500 1.00 0.00 C ATOM 570 O TYR A 37 2.975 2.509 -4.838 1.00 0.00 O ATOM 571 CB TYR A 37 4.879 -0.275 -4.606 1.00 0.00 C ATOM 572 CG TYR A 37 4.145 -0.317 -3.282 1.00 0.00 C ATOM 573 CD1 TYR A 37 2.787 -0.602 -3.226 1.00 0.00 C ATOM 574 CD2 TYR A 37 4.815 -0.103 -2.085 1.00 0.00 C ATOM 575 CE1 TYR A 37 2.123 -0.663 -2.015 1.00 0.00 C ATOM 576 CE2 TYR A 37 4.149 -0.170 -0.877 1.00 0.00 C ATOM 577 CZ TYR A 37 2.814 -0.447 -0.848 1.00 0.00 C ATOM 578 OH TYR A 37 2.168 -0.518 0.359 1.00 0.00 O ATOM 0 H TYR A 37 5.205 2.485 -3.839 1.00 0.00 H new ATOM 0 HA TYR A 37 5.241 0.905 -6.338 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.466 -1.046 -5.256 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.924 -0.532 -4.432 1.00 0.00 H new ATOM 0 HD1 TYR A 37 2.242 -0.778 -4.141 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.872 0.119 -2.099 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.065 -0.880 -1.987 1.00 0.00 H new ATOM 0 HE2 TYR A 37 4.686 -0.003 0.045 1.00 0.00 H new ATOM 0 HH TYR A 37 2.754 -0.172 1.064 1.00 0.00 H new ATOM 588 N ARG A 38 2.623 0.926 -6.402 1.00 0.00 N ATOM 589 CA ARG A 38 1.241 1.347 -6.651 1.00 0.00 C ATOM 590 C ARG A 38 0.203 0.462 -5.961 1.00 0.00 C ATOM 591 O ARG A 38 0.196 -0.768 -6.088 1.00 0.00 O ATOM 592 CB ARG A 38 0.960 1.406 -8.155 1.00 0.00 C ATOM 593 CG ARG A 38 0.169 2.630 -8.589 1.00 0.00 C ATOM 594 CD ARG A 38 0.514 3.037 -10.016 1.00 0.00 C ATOM 595 NE ARG A 38 1.959 3.139 -10.219 1.00 0.00 N ATOM 596 CZ ARG A 38 2.580 2.794 -11.347 1.00 0.00 C ATOM 597 NH1 ARG A 38 1.890 2.331 -12.383 1.00 0.00 N ATOM 598 NH2 ARG A 38 3.897 2.913 -11.437 1.00 0.00 N ATOM 0 H ARG A 38 2.936 0.135 -6.965 1.00 0.00 H new ATOM 0 HA ARG A 38 1.145 2.342 -6.217 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.908 1.390 -8.692 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.413 0.510 -8.447 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.898 2.420 -8.517 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.377 3.459 -7.912 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.100 2.307 -10.712 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.047 3.995 -10.243 1.00 0.00 H new ATOM 0 HE ARG A 38 2.526 3.496 -9.450 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.876 2.237 -12.320 1.00 0.00 H new ATOM 0 HH12 ARG A 38 2.374 2.070 -13.242 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.432 3.268 -10.645 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.375 2.650 -12.299 1.00 0.00 H new ATOM 612 N ALA A 39 -0.691 1.137 -5.243 1.00 0.00 N ATOM 613 CA ALA A 39 -1.753 0.459 -4.515 1.00 0.00 C ATOM 614 C ALA A 39 -3.120 1.097 -4.758 1.00 0.00 C ATOM 615 O ALA A 39 -3.223 2.246 -5.191 1.00 0.00 O ATOM 616 CB ALA A 39 -1.437 0.458 -3.025 1.00 0.00 C ATOM 0 H ALA A 39 -0.699 2.153 -5.151 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.802 -0.565 -4.885 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.235 -0.051 -2.484 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.494 -0.061 -2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.355 1.485 -2.670 1.00 0.00 H new ATOM 622 N GLU A 40 -4.157 0.326 -4.451 1.00 0.00 N ATOM 623 CA GLU A 40 -5.543 0.755 -4.596 1.00 0.00 C ATOM 624 C GLU A 40 -6.270 0.615 -3.258 1.00 0.00 C ATOM 625 O GLU A 40 -6.069 -0.364 -2.539 1.00 0.00 O ATOM 626 CB GLU A 40 -6.262 -0.123 -5.623 1.00 0.00 C ATOM 627 CG GLU A 40 -5.833 0.147 -7.057 1.00 0.00 C ATOM 628 CD GLU A 40 -6.244 -0.961 -8.005 1.00 0.00 C ATOM 629 OE1 GLU A 40 -5.973 -2.139 -7.692 1.00 0.00 O ATOM 630 OE2 GLU A 40 -6.838 -0.651 -9.059 1.00 0.00 O ATOM 0 H GLU A 40 -4.058 -0.623 -4.091 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.549 1.794 -4.925 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.076 -1.171 -5.387 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.337 0.037 -5.537 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.270 1.088 -7.392 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.750 0.268 -7.092 1.00 0.00 H new ATOM 637 N LEU A 41 -7.119 1.576 -2.922 1.00 0.00 N ATOM 638 CA LEU A 41 -7.873 1.529 -1.679 1.00 0.00 C ATOM 639 C LEU A 41 -9.241 2.181 -1.880 1.00 0.00 C ATOM 640 O LEU A 41 -9.357 3.218 -2.526 1.00 0.00 O ATOM 641 CB LEU A 41 -7.060 2.193 -0.552 1.00 0.00 C ATOM 642 CG LEU A 41 -7.693 3.389 0.186 1.00 0.00 C ATOM 643 CD1 LEU A 41 -7.552 3.221 1.693 1.00 0.00 C ATOM 644 CD2 LEU A 41 -7.046 4.695 -0.260 1.00 0.00 C ATOM 0 H LEU A 41 -7.303 2.400 -3.495 1.00 0.00 H new ATOM 0 HA LEU A 41 -8.049 0.495 -1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.828 1.428 0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.112 2.525 -0.975 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.754 3.423 -0.063 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.004 4.074 2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.055 2.306 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.496 3.162 1.955 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.505 5.529 0.271 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.979 4.667 -0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.190 4.825 -1.333 1.00 0.00 H new ATOM 656 N ASP A 42 -10.279 1.470 -1.444 1.00 0.00 N ATOM 657 CA ASP A 42 -11.665 1.904 -1.628 1.00 0.00 C ATOM 658 C ASP A 42 -11.966 2.323 -3.074 1.00 0.00 C ATOM 659 O ASP A 42 -12.744 3.247 -3.313 1.00 0.00 O ATOM 660 CB ASP A 42 -11.992 3.043 -0.665 1.00 0.00 C ATOM 661 CG ASP A 42 -12.032 2.574 0.780 1.00 0.00 C ATOM 662 OD1 ASP A 42 -10.989 2.108 1.285 1.00 0.00 O ATOM 663 OD2 ASP A 42 -13.110 2.667 1.402 1.00 0.00 O ATOM 0 H ASP A 42 -10.185 0.580 -0.955 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.302 1.047 -1.408 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -11.247 3.831 -0.770 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -12.955 3.478 -0.932 1.00 0.00 H new ATOM 668 N GLY A 43 -11.359 1.627 -4.033 1.00 0.00 N ATOM 669 CA GLY A 43 -11.587 1.929 -5.438 1.00 0.00 C ATOM 670 C GLY A 43 -10.708 3.056 -5.964 1.00 0.00 C ATOM 671 O GLY A 43 -10.982 3.615 -7.025 1.00 0.00 O ATOM 0 H GLY A 43 -10.712 0.857 -3.862 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.406 1.031 -6.029 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.634 2.198 -5.579 1.00 0.00 H new ATOM 675 N LYS A 44 -9.682 3.423 -5.204 1.00 0.00 N ATOM 676 CA LYS A 44 -8.785 4.509 -5.591 1.00 0.00 C ATOM 677 C LYS A 44 -7.359 3.988 -5.700 1.00 0.00 C ATOM 678 O LYS A 44 -6.911 3.238 -4.840 1.00 0.00 O ATOM 679 CB LYS A 44 -8.832 5.609 -4.529 1.00 0.00 C ATOM 680 CG LYS A 44 -10.182 6.301 -4.421 1.00 0.00 C ATOM 681 CD LYS A 44 -11.023 5.715 -3.295 1.00 0.00 C ATOM 682 CE LYS A 44 -11.374 6.767 -2.255 1.00 0.00 C ATOM 683 NZ LYS A 44 -12.566 6.377 -1.452 1.00 0.00 N ATOM 0 H LYS A 44 -9.449 2.984 -4.313 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.102 4.907 -6.555 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.577 5.178 -3.561 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.070 6.354 -4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.033 7.367 -4.248 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.718 6.204 -5.365 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -11.938 5.290 -3.707 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.478 4.899 -2.819 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.523 6.920 -1.591 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.566 7.718 -2.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -13.006 7.228 -1.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -13.252 5.889 -2.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -12.273 5.741 -0.683 1.00 0.00 H new ATOM 697 N GLU A 45 -6.618 4.451 -6.704 1.00 0.00 N ATOM 698 CA GLU A 45 -5.219 4.060 -6.863 1.00 0.00 C ATOM 699 C GLU A 45 -4.317 5.217 -6.457 1.00 0.00 C ATOM 700 O GLU A 45 -4.792 6.331 -6.227 1.00 0.00 O ATOM 701 CB GLU A 45 -4.923 3.622 -8.304 1.00 0.00 C ATOM 702 CG GLU A 45 -5.352 4.642 -9.349 1.00 0.00 C ATOM 703 CD GLU A 45 -4.632 4.464 -10.673 1.00 0.00 C ATOM 704 OE1 GLU A 45 -3.384 4.524 -10.686 1.00 0.00 O ATOM 705 OE2 GLU A 45 -5.318 4.265 -11.697 1.00 0.00 O ATOM 0 H GLU A 45 -6.961 5.095 -7.417 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.021 3.206 -6.215 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.854 3.436 -8.407 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.431 2.678 -8.500 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.427 4.560 -9.511 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.163 5.646 -8.970 1.00 0.00 H new ATOM 712 N GLY A 46 -3.045 4.901 -6.200 1.00 0.00 N ATOM 713 CA GLY A 46 -2.111 5.896 -5.702 1.00 0.00 C ATOM 714 C GLY A 46 -0.719 5.339 -5.419 1.00 0.00 C ATOM 715 O GLY A 46 -0.425 4.182 -5.716 1.00 0.00 O ATOM 0 H GLY A 46 -2.647 3.971 -6.329 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.029 6.702 -6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.512 6.332 -4.787 1.00 0.00 H new ATOM 719 N LEU A 47 0.156 6.217 -4.941 1.00 0.00 N ATOM 720 CA LEU A 47 1.550 5.861 -4.659 1.00 0.00 C ATOM 721 C LEU A 47 1.798 5.845 -3.141 1.00 0.00 C ATOM 722 O LEU A 47 1.326 6.723 -2.421 1.00 0.00 O ATOM 723 CB LEU A 47 2.479 6.878 -5.332 1.00 0.00 C ATOM 724 CG LEU A 47 3.600 6.288 -6.183 1.00 0.00 C ATOM 725 CD1 LEU A 47 4.637 5.635 -5.301 1.00 0.00 C ATOM 726 CD2 LEU A 47 3.051 5.291 -7.193 1.00 0.00 C ATOM 0 H LEU A 47 -0.074 7.190 -4.738 1.00 0.00 H new ATOM 0 HA LEU A 47 1.754 4.866 -5.054 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.876 7.533 -5.961 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.925 7.503 -4.558 1.00 0.00 H new ATOM 0 HG LEU A 47 4.073 7.099 -6.736 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.431 5.218 -5.920 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.058 6.378 -4.623 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.172 4.837 -4.722 1.00 0.00 H new ATOM 0 HD21 LEU A 47 3.871 4.886 -7.786 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.548 4.480 -6.667 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.341 5.793 -7.850 1.00 0.00 H new ATOM 738 N ILE A 48 2.524 4.826 -2.651 1.00 0.00 N ATOM 739 CA ILE A 48 2.820 4.676 -1.217 1.00 0.00 C ATOM 740 C ILE A 48 4.197 4.008 -1.007 1.00 0.00 C ATOM 741 O ILE A 48 4.643 3.247 -1.867 1.00 0.00 O ATOM 742 CB ILE A 48 1.710 3.832 -0.539 1.00 0.00 C ATOM 743 CG1 ILE A 48 1.814 3.923 0.994 1.00 0.00 C ATOM 744 CG2 ILE A 48 1.753 2.389 -1.045 1.00 0.00 C ATOM 745 CD1 ILE A 48 1.437 2.675 1.766 1.00 0.00 C ATOM 0 H ILE A 48 2.920 4.088 -3.234 1.00 0.00 H new ATOM 0 HA ILE A 48 2.849 5.666 -0.763 1.00 0.00 H new ATOM 0 HB ILE A 48 0.737 4.240 -0.812 1.00 0.00 H new ATOM 0 HG12 ILE A 48 2.839 4.189 1.253 1.00 0.00 H new ATOM 0 HG13 ILE A 48 1.177 4.740 1.333 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.968 1.810 -0.560 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.599 2.377 -2.124 1.00 0.00 H new ATOM 0 HG23 ILE A 48 2.724 1.951 -0.813 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.550 2.860 2.834 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.401 2.413 1.551 1.00 0.00 H new ATOM 0 HD13 ILE A 48 2.088 1.853 1.469 1.00 0.00 H new ATOM 757 N PRO A 49 4.903 4.286 0.128 1.00 0.00 N ATOM 758 CA PRO A 49 6.227 3.695 0.394 1.00 0.00 C ATOM 759 C PRO A 49 6.155 2.213 0.780 1.00 0.00 C ATOM 760 O PRO A 49 5.433 1.826 1.697 1.00 0.00 O ATOM 761 CB PRO A 49 6.780 4.534 1.545 1.00 0.00 C ATOM 762 CG PRO A 49 5.587 5.088 2.242 1.00 0.00 C ATOM 763 CD PRO A 49 4.488 5.200 1.215 1.00 0.00 C ATOM 0 HA PRO A 49 6.856 3.713 -0.496 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.382 3.926 2.220 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.424 5.332 1.175 1.00 0.00 H new ATOM 0 HG2 PRO A 49 5.283 4.438 3.062 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.811 6.063 2.674 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.524 4.909 1.632 1.00 0.00 H new ATOM 0 HD3 PRO A 49 4.384 6.224 0.855 1.00 0.00 H new ATOM 771 N SER A 50 6.914 1.403 0.051 1.00 0.00 N ATOM 772 CA SER A 50 6.969 -0.055 0.245 1.00 0.00 C ATOM 773 C SER A 50 7.288 -0.538 1.670 1.00 0.00 C ATOM 774 O SER A 50 6.847 -1.603 2.097 1.00 0.00 O ATOM 775 CB SER A 50 7.984 -0.677 -0.719 1.00 0.00 C ATOM 776 OG SER A 50 9.187 0.074 -0.758 1.00 0.00 O ATOM 0 H SER A 50 7.517 1.736 -0.701 1.00 0.00 H new ATOM 0 HA SER A 50 5.950 -0.386 0.043 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.201 -1.700 -0.411 1.00 0.00 H new ATOM 0 HB3 SER A 50 7.554 -0.730 -1.719 1.00 0.00 H new ATOM 0 HG SER A 50 9.651 -0.096 -1.604 1.00 0.00 H new ATOM 782 N ASN A 51 7.990 0.305 2.409 1.00 0.00 N ATOM 783 CA ASN A 51 8.351 0.001 3.800 1.00 0.00 C ATOM 784 C ASN A 51 7.148 0.083 4.757 1.00 0.00 C ATOM 785 O ASN A 51 7.236 -0.363 5.901 1.00 0.00 O ATOM 786 CB ASN A 51 9.455 0.964 4.253 1.00 0.00 C ATOM 787 CG ASN A 51 10.611 0.247 4.921 1.00 0.00 C ATOM 788 OD1 ASN A 51 11.741 0.283 4.435 1.00 0.00 O ATOM 789 ND2 ASN A 51 10.335 -0.409 6.041 1.00 0.00 N ATOM 0 H ASN A 51 8.326 1.209 2.076 1.00 0.00 H new ATOM 0 HA ASN A 51 8.707 -1.029 3.835 1.00 0.00 H new ATOM 0 HB2 ASN A 51 9.825 1.519 3.391 1.00 0.00 H new ATOM 0 HB3 ASN A 51 9.035 1.694 4.945 1.00 0.00 H new ATOM 0 HD21 ASN A 51 11.074 -0.910 6.534 1.00 0.00 H new ATOM 0 HD22 ASN A 51 9.384 -0.412 6.409 1.00 0.00 H new ATOM 796 N TYR A 52 6.031 0.636 4.286 1.00 0.00 N ATOM 797 CA TYR A 52 4.827 0.782 5.122 1.00 0.00 C ATOM 798 C TYR A 52 3.796 -0.344 4.924 1.00 0.00 C ATOM 799 O TYR A 52 2.706 -0.294 5.510 1.00 0.00 O ATOM 800 CB TYR A 52 4.151 2.120 4.806 1.00 0.00 C ATOM 801 CG TYR A 52 4.636 3.295 5.635 1.00 0.00 C ATOM 802 CD1 TYR A 52 5.894 3.300 6.232 1.00 0.00 C ATOM 803 CD2 TYR A 52 3.828 4.413 5.810 1.00 0.00 C ATOM 804 CE1 TYR A 52 6.327 4.384 6.980 1.00 0.00 C ATOM 805 CE2 TYR A 52 4.252 5.498 6.553 1.00 0.00 C ATOM 806 CZ TYR A 52 5.501 5.480 7.137 1.00 0.00 C ATOM 807 OH TYR A 52 5.926 6.559 7.881 1.00 0.00 O ATOM 0 H TYR A 52 5.929 0.991 3.335 1.00 0.00 H new ATOM 0 HA TYR A 52 5.164 0.733 6.157 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.308 2.349 3.752 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.076 2.010 4.952 1.00 0.00 H new ATOM 0 HD1 TYR A 52 6.543 2.445 6.110 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.848 4.434 5.356 1.00 0.00 H new ATOM 0 HE1 TYR A 52 7.305 4.372 7.438 1.00 0.00 H new ATOM 0 HE2 TYR A 52 3.608 6.356 6.676 1.00 0.00 H new ATOM 0 HH TYR A 52 5.226 7.245 7.891 1.00 0.00 H new ATOM 817 N ILE A 53 4.120 -1.351 4.111 1.00 0.00 N ATOM 818 CA ILE A 53 3.186 -2.459 3.865 1.00 0.00 C ATOM 819 C ILE A 53 3.563 -3.701 4.677 1.00 0.00 C ATOM 820 O ILE A 53 4.740 -3.977 4.907 1.00 0.00 O ATOM 821 CB ILE A 53 3.089 -2.807 2.347 1.00 0.00 C ATOM 822 CG1 ILE A 53 2.524 -4.218 2.102 1.00 0.00 C ATOM 823 CG2 ILE A 53 4.437 -2.670 1.659 1.00 0.00 C ATOM 824 CD1 ILE A 53 2.311 -4.533 0.630 1.00 0.00 C ATOM 0 H ILE A 53 5.009 -1.426 3.616 1.00 0.00 H new ATOM 0 HA ILE A 53 2.203 -2.123 4.195 1.00 0.00 H new ATOM 0 HB ILE A 53 2.394 -2.087 1.916 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.205 -4.954 2.529 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.575 -4.319 2.629 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.334 -2.920 0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 53 4.793 -1.644 1.756 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.153 -3.348 2.124 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.911 -5.542 0.528 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.607 -3.819 0.203 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.262 -4.464 0.102 1.00 0.00 H new ATOM 836 N GLU A 54 2.537 -4.430 5.123 1.00 0.00 N ATOM 837 CA GLU A 54 2.729 -5.636 5.928 1.00 0.00 C ATOM 838 C GLU A 54 1.491 -6.526 5.874 1.00 0.00 C ATOM 839 O GLU A 54 0.366 -6.041 5.742 1.00 0.00 O ATOM 840 CB GLU A 54 3.034 -5.262 7.381 1.00 0.00 C ATOM 841 CG GLU A 54 4.411 -5.710 7.853 1.00 0.00 C ATOM 842 CD GLU A 54 5.369 -4.551 8.045 1.00 0.00 C ATOM 843 OE1 GLU A 54 5.326 -3.910 9.114 1.00 0.00 O ATOM 844 OE2 GLU A 54 6.166 -4.285 7.123 1.00 0.00 O ATOM 0 H GLU A 54 1.560 -4.203 4.938 1.00 0.00 H new ATOM 0 HA GLU A 54 3.574 -6.188 5.515 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.956 -4.181 7.493 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.276 -5.705 8.027 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.310 -6.252 8.793 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.831 -6.407 7.127 1.00 0.00 H new