USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 THR OG1 : rot 118:sc= 0.659 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0.612 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 9 LYS NZ :NH3+ -127:sc= -0.411 (180deg=-0.638) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl -172:sc= -0.323 (180deg=-0.387) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 160:sc= -0.0608 (180deg=-0.568) USER MOD Single : A 22 ASN : amide:sc= -2.34! K(o=-2.3!,f=0.19) USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= -0.0484 (180deg=-0.359) USER MOD Single : A 34 HIS : no HE2:sc= -0.4 K(o=-0.4,f=-2.9!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -138:sc= -0.0874 (180deg=-0.594) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 163:sc= -0.0723 (180deg=-0.471) USER MOD Single : A 54 ASN : amide:sc=-0.00808 K(o=-0.0081,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 5 -13.124 -9.270 -11.868 1.00 0.00 N ATOM 2 CA ILE A 5 -12.162 -8.739 -12.826 1.00 0.00 C ATOM 3 C ILE A 5 -11.003 -8.062 -12.100 1.00 0.00 C ATOM 4 O ILE A 5 -10.455 -7.067 -12.577 1.00 0.00 O ATOM 5 CB ILE A 5 -12.847 -7.730 -13.749 1.00 0.00 C ATOM 6 CG1 ILE A 5 -14.023 -8.406 -14.456 1.00 0.00 C ATOM 7 CG2 ILE A 5 -11.847 -7.228 -14.792 1.00 0.00 C ATOM 8 CD1 ILE A 5 -14.948 -7.339 -15.045 1.00 0.00 C ATOM 0 HA ILE A 5 -11.772 -9.566 -13.419 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.210 -6.887 -13.160 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.657 -9.062 -15.246 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.573 -9.031 -13.753 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.337 -6.509 -15.449 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.008 -6.747 -14.289 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.483 -8.069 -15.382 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -15.786 -7.821 -15.549 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -15.324 -6.702 -14.245 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.394 -6.733 -15.762 1.00 0.00 H new ATOM 20 N MET A 6 -10.635 -8.605 -10.945 1.00 0.00 N ATOM 21 CA MET A 6 -9.556 -8.031 -10.150 1.00 0.00 C ATOM 22 C MET A 6 -9.635 -6.508 -10.159 1.00 0.00 C ATOM 23 O MET A 6 -8.613 -5.824 -10.130 1.00 0.00 O ATOM 24 CB MET A 6 -8.204 -8.477 -10.709 1.00 0.00 C ATOM 25 CG MET A 6 -8.083 -9.999 -10.601 1.00 0.00 C ATOM 26 SD MET A 6 -6.447 -10.516 -11.181 1.00 0.00 S ATOM 27 CE MET A 6 -6.859 -10.638 -12.938 1.00 0.00 C ATOM 0 H MET A 6 -11.065 -9.437 -10.540 1.00 0.00 H new ATOM 0 HA MET A 6 -9.659 -8.382 -9.123 1.00 0.00 H new ATOM 0 HB2 MET A 6 -8.109 -8.167 -11.750 1.00 0.00 H new ATOM 0 HB3 MET A 6 -7.395 -7.997 -10.158 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.231 -10.314 -9.568 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.860 -10.480 -11.195 1.00 0.00 H new ATOM 0 HE1 MET A 6 -5.977 -10.949 -13.498 1.00 0.00 H new ATOM 0 HE2 MET A 6 -7.654 -11.371 -13.075 1.00 0.00 H new ATOM 0 HE3 MET A 6 -7.195 -9.667 -13.301 1.00 0.00 H new ATOM 37 N GLN A 7 -10.855 -5.984 -10.199 1.00 0.00 N ATOM 38 CA GLN A 7 -11.055 -4.540 -10.231 1.00 0.00 C ATOM 39 C GLN A 7 -10.593 -3.906 -8.924 1.00 0.00 C ATOM 40 O GLN A 7 -10.020 -2.816 -8.919 1.00 0.00 O ATOM 41 CB GLN A 7 -12.535 -4.223 -10.461 1.00 0.00 C ATOM 42 CG GLN A 7 -12.707 -2.718 -10.676 1.00 0.00 C ATOM 43 CD GLN A 7 -14.165 -2.400 -10.986 1.00 0.00 C ATOM 44 OE1 GLN A 7 -15.013 -3.292 -10.976 1.00 0.00 O ATOM 45 NE2 GLN A 7 -14.511 -1.171 -11.264 1.00 0.00 N ATOM 0 H GLN A 7 -11.715 -6.533 -10.210 1.00 0.00 H new ATOM 0 HA GLN A 7 -10.464 -4.128 -11.049 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -12.904 -4.770 -11.329 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -13.125 -4.549 -9.604 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -12.389 -2.176 -9.785 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -12.071 -2.384 -11.496 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -13.807 -0.433 -11.272 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -15.485 -0.950 -11.473 1.00 0.00 H new ATOM 54 N ALA A 8 -10.847 -4.595 -7.816 1.00 0.00 N ATOM 55 CA ALA A 8 -10.477 -4.076 -6.504 1.00 0.00 C ATOM 56 C ALA A 8 -8.963 -3.922 -6.396 1.00 0.00 C ATOM 57 O ALA A 8 -8.467 -2.918 -5.883 1.00 0.00 O ATOM 58 CB ALA A 8 -10.974 -5.022 -5.410 1.00 0.00 C ATOM 0 H ALA A 8 -11.304 -5.507 -7.800 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.940 -3.098 -6.377 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.694 -4.628 -4.433 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.059 -5.108 -5.469 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.524 -6.005 -5.547 1.00 0.00 H new ATOM 64 N LYS A 9 -8.235 -4.921 -6.885 1.00 0.00 N ATOM 65 CA LYS A 9 -6.779 -4.892 -6.825 1.00 0.00 C ATOM 66 C LYS A 9 -6.227 -3.758 -7.683 1.00 0.00 C ATOM 67 O LYS A 9 -5.286 -3.069 -7.291 1.00 0.00 O ATOM 68 CB LYS A 9 -6.208 -6.225 -7.309 1.00 0.00 C ATOM 69 CG LYS A 9 -6.688 -7.351 -6.390 1.00 0.00 C ATOM 70 CD LYS A 9 -5.909 -7.305 -5.075 1.00 0.00 C ATOM 71 CE LYS A 9 -6.381 -8.436 -4.161 1.00 0.00 C ATOM 72 NZ LYS A 9 -5.626 -8.386 -2.878 1.00 0.00 N ATOM 0 H LYS A 9 -8.626 -5.754 -7.324 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.482 -4.725 -5.790 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.525 -6.418 -8.334 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.119 -6.185 -7.315 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.755 -7.246 -6.196 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.546 -8.316 -6.876 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.841 -7.402 -5.269 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.057 -6.342 -4.586 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.450 -8.341 -3.970 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.228 -9.399 -4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.203 -9.317 -2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.874 -7.671 -2.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.273 -8.135 -2.104 1.00 0.00 H new ATOM 86 N GLU A 10 -6.821 -3.571 -8.858 1.00 0.00 N ATOM 87 CA GLU A 10 -6.385 -2.515 -9.763 1.00 0.00 C ATOM 88 C GLU A 10 -6.675 -1.142 -9.166 1.00 0.00 C ATOM 89 O GLU A 10 -5.876 -0.214 -9.302 1.00 0.00 O ATOM 90 CB GLU A 10 -7.103 -2.650 -11.108 1.00 0.00 C ATOM 91 CG GLU A 10 -6.587 -3.889 -11.840 1.00 0.00 C ATOM 92 CD GLU A 10 -7.383 -4.107 -13.123 1.00 0.00 C ATOM 93 OE1 GLU A 10 -8.217 -3.271 -13.428 1.00 0.00 O ATOM 94 OE2 GLU A 10 -7.150 -5.109 -13.779 1.00 0.00 O ATOM 0 H GLU A 10 -7.599 -4.133 -9.203 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.310 -2.613 -9.913 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.179 -2.729 -10.952 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.933 -1.760 -11.714 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.529 -3.769 -12.075 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.673 -4.764 -11.196 1.00 0.00 H new ATOM 101 N ASP A 11 -7.820 -1.019 -8.504 1.00 0.00 N ATOM 102 CA ASP A 11 -8.196 0.241 -7.875 1.00 0.00 C ATOM 103 C ASP A 11 -7.208 0.606 -6.771 1.00 0.00 C ATOM 104 O ASP A 11 -6.833 1.768 -6.621 1.00 0.00 O ATOM 105 CB ASP A 11 -9.604 0.130 -7.285 1.00 0.00 C ATOM 106 CG ASP A 11 -10.633 0.025 -8.405 1.00 0.00 C ATOM 107 OD1 ASP A 11 -10.248 0.186 -9.551 1.00 0.00 O ATOM 108 OD2 ASP A 11 -11.790 -0.215 -8.100 1.00 0.00 O ATOM 0 H ASP A 11 -8.500 -1.771 -8.389 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.180 1.023 -8.634 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.668 -0.745 -6.638 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.817 1.001 -6.665 1.00 0.00 H new ATOM 113 N PHE A 12 -6.788 -0.396 -6.006 1.00 0.00 N ATOM 114 CA PHE A 12 -5.838 -0.170 -4.922 1.00 0.00 C ATOM 115 C PHE A 12 -4.502 0.317 -5.475 1.00 0.00 C ATOM 116 O PHE A 12 -3.938 1.297 -4.990 1.00 0.00 O ATOM 117 CB PHE A 12 -5.626 -1.465 -4.135 1.00 0.00 C ATOM 118 CG PHE A 12 -4.730 -1.192 -2.950 1.00 0.00 C ATOM 119 CD1 PHE A 12 -5.251 -0.581 -1.805 1.00 0.00 C ATOM 120 CD2 PHE A 12 -3.378 -1.550 -2.998 1.00 0.00 C ATOM 121 CE1 PHE A 12 -4.420 -0.328 -0.706 1.00 0.00 C ATOM 122 CE2 PHE A 12 -2.547 -1.298 -1.901 1.00 0.00 C ATOM 123 CZ PHE A 12 -3.068 -0.687 -0.755 1.00 0.00 C ATOM 0 H PHE A 12 -7.087 -1.365 -6.115 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.245 0.594 -4.260 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.584 -1.859 -3.797 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.178 -2.224 -4.776 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.294 -0.304 -1.768 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.976 -2.021 -3.883 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.822 0.144 0.178 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.504 -1.575 -1.939 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.427 -0.492 0.092 1.00 0.00 H new ATOM 133 N LYS A 13 -4.001 -0.376 -6.493 1.00 0.00 N ATOM 134 CA LYS A 13 -2.735 0.000 -7.110 1.00 0.00 C ATOM 135 C LYS A 13 -2.839 1.381 -7.749 1.00 0.00 C ATOM 136 O LYS A 13 -1.920 2.194 -7.648 1.00 0.00 O ATOM 137 CB LYS A 13 -2.346 -1.029 -8.173 1.00 0.00 C ATOM 138 CG LYS A 13 -1.977 -2.350 -7.496 1.00 0.00 C ATOM 139 CD LYS A 13 -1.617 -3.387 -8.561 1.00 0.00 C ATOM 140 CE LYS A 13 -1.257 -4.711 -7.884 1.00 0.00 C ATOM 141 NZ LYS A 13 -0.922 -5.726 -8.923 1.00 0.00 N ATOM 0 H LYS A 13 -4.449 -1.195 -6.905 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.969 0.028 -6.335 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.174 -1.182 -8.866 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.504 -0.661 -8.759 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.136 -2.201 -6.819 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.812 -2.707 -6.893 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.456 -3.531 -9.242 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.778 -3.033 -9.160 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.410 -4.570 -7.212 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.092 -5.059 -7.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.677 -6.626 -8.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.742 -5.868 -9.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.113 -5.393 -9.485 1.00 0.00 H new ATOM 155 N LYS A 14 -3.963 1.639 -8.408 1.00 0.00 N ATOM 156 CA LYS A 14 -4.182 2.928 -9.052 1.00 0.00 C ATOM 157 C LYS A 14 -4.124 4.057 -8.028 1.00 0.00 C ATOM 158 O LYS A 14 -3.674 5.161 -8.329 1.00 0.00 O ATOM 159 CB LYS A 14 -5.542 2.940 -9.752 1.00 0.00 C ATOM 160 CG LYS A 14 -5.700 4.241 -10.541 1.00 0.00 C ATOM 161 CD LYS A 14 -7.027 4.221 -11.300 1.00 0.00 C ATOM 162 CE LYS A 14 -7.178 5.517 -12.101 1.00 0.00 C ATOM 163 NZ LYS A 14 -8.469 5.492 -12.845 1.00 0.00 N ATOM 0 H LYS A 14 -4.732 0.977 -8.510 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.394 3.081 -9.789 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.625 2.084 -10.422 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.342 2.849 -9.017 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.669 5.095 -9.864 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.871 4.358 -11.239 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.062 3.361 -11.969 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.856 4.115 -10.601 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.148 6.377 -11.432 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.346 5.626 -12.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.573 6.372 -13.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.480 4.680 -13.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.256 5.407 -12.171 1.00 0.00 H new ATOM 177 N MET A 15 -4.586 3.770 -6.813 1.00 0.00 N ATOM 178 CA MET A 15 -4.600 4.774 -5.756 1.00 0.00 C ATOM 179 C MET A 15 -3.194 4.993 -5.208 1.00 0.00 C ATOM 180 O MET A 15 -2.807 6.120 -4.898 1.00 0.00 O ATOM 181 CB MET A 15 -5.528 4.328 -4.625 1.00 0.00 C ATOM 182 CG MET A 15 -5.594 5.421 -3.558 1.00 0.00 C ATOM 183 SD MET A 15 -6.333 6.913 -4.266 1.00 0.00 S ATOM 184 CE MET A 15 -6.256 7.936 -2.775 1.00 0.00 C ATOM 0 H MET A 15 -4.952 2.858 -6.539 1.00 0.00 H new ATOM 0 HA MET A 15 -4.964 5.712 -6.175 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.525 4.127 -5.017 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.164 3.399 -4.187 1.00 0.00 H new ATOM 0 HG2 MET A 15 -6.184 5.079 -2.708 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.594 5.640 -3.184 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.795 8.868 -2.945 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.712 7.400 -1.942 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.215 8.157 -2.539 1.00 0.00 H new ATOM 194 N MET A 16 -2.435 3.909 -5.089 1.00 0.00 N ATOM 195 CA MET A 16 -1.105 3.981 -4.496 1.00 0.00 C ATOM 196 C MET A 16 -0.164 4.787 -5.385 1.00 0.00 C ATOM 197 O MET A 16 0.590 5.633 -4.901 1.00 0.00 O ATOM 198 CB MET A 16 -0.543 2.571 -4.301 1.00 0.00 C ATOM 199 CG MET A 16 -1.236 1.904 -3.112 1.00 0.00 C ATOM 200 SD MET A 16 -0.665 2.668 -1.573 1.00 0.00 S ATOM 201 CE MET A 16 0.654 1.484 -1.209 1.00 0.00 C ATOM 0 H MET A 16 -2.715 2.977 -5.393 1.00 0.00 H new ATOM 0 HA MET A 16 -1.186 4.477 -3.529 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.696 1.979 -5.203 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.532 2.617 -4.129 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.317 2.008 -3.203 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.018 0.836 -3.103 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.152 1.767 -0.282 1.00 0.00 H new ATOM 0 HE2 MET A 16 0.228 0.486 -1.102 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.378 1.484 -2.024 1.00 0.00 H new ATOM 211 N GLU A 17 -0.214 4.522 -6.685 1.00 0.00 N ATOM 212 CA GLU A 17 0.722 5.138 -7.618 1.00 0.00 C ATOM 213 C GLU A 17 0.443 6.632 -7.748 1.00 0.00 C ATOM 214 O GLU A 17 1.364 7.435 -7.902 1.00 0.00 O ATOM 215 CB GLU A 17 0.606 4.474 -8.992 1.00 0.00 C ATOM 216 CG GLU A 17 -0.770 4.776 -9.590 1.00 0.00 C ATOM 217 CD GLU A 17 -0.967 3.975 -10.873 1.00 0.00 C ATOM 218 OE1 GLU A 17 -0.934 2.758 -10.798 1.00 0.00 O ATOM 219 OE2 GLU A 17 -1.150 4.591 -11.911 1.00 0.00 O ATOM 0 H GLU A 17 -0.888 3.889 -7.115 1.00 0.00 H new ATOM 0 HA GLU A 17 1.732 5.000 -7.233 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.390 4.842 -9.653 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.746 3.397 -8.900 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.551 4.526 -8.872 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.859 5.842 -9.799 1.00 0.00 H new ATOM 226 N GLU A 18 -0.833 6.998 -7.685 1.00 0.00 N ATOM 227 CA GLU A 18 -1.226 8.394 -7.840 1.00 0.00 C ATOM 228 C GLU A 18 -1.210 9.109 -6.493 1.00 0.00 C ATOM 229 O GLU A 18 -1.376 10.327 -6.421 1.00 0.00 O ATOM 230 CB GLU A 18 -2.627 8.479 -8.447 1.00 0.00 C ATOM 231 CG GLU A 18 -3.660 8.015 -7.418 1.00 0.00 C ATOM 232 CD GLU A 18 -4.155 9.207 -6.604 1.00 0.00 C ATOM 233 OE1 GLU A 18 -4.811 10.060 -7.181 1.00 0.00 O ATOM 234 OE2 GLU A 18 -3.874 9.248 -5.419 1.00 0.00 O ATOM 0 H GLU A 18 -1.608 6.353 -7.529 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.512 8.880 -8.505 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -2.840 9.503 -8.755 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.685 7.859 -9.341 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.498 7.535 -7.923 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.218 7.270 -6.756 1.00 0.00 H new ATOM 241 N ALA A 19 -1.008 8.343 -5.425 1.00 0.00 N ATOM 242 CA ALA A 19 -0.985 8.912 -4.082 1.00 0.00 C ATOM 243 C ALA A 19 0.451 9.124 -3.614 1.00 0.00 C ATOM 244 O ALA A 19 0.705 9.309 -2.424 1.00 0.00 O ATOM 245 CB ALA A 19 -1.709 7.980 -3.108 1.00 0.00 C ATOM 0 H ALA A 19 -0.859 7.335 -5.462 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.492 9.876 -4.107 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.688 8.412 -2.107 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.744 7.854 -3.427 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.212 7.010 -3.095 1.00 0.00 H new ATOM 251 N LYS A 20 1.386 9.096 -4.558 1.00 0.00 N ATOM 252 CA LYS A 20 2.799 9.237 -4.224 1.00 0.00 C ATOM 253 C LYS A 20 2.964 9.917 -2.870 1.00 0.00 C ATOM 254 O LYS A 20 2.560 11.066 -2.687 1.00 0.00 O ATOM 255 CB LYS A 20 3.511 10.059 -5.300 1.00 0.00 C ATOM 256 CG LYS A 20 3.591 9.246 -6.595 1.00 0.00 C ATOM 257 CD LYS A 20 4.806 8.317 -6.540 1.00 0.00 C ATOM 258 CE LYS A 20 4.882 7.501 -7.831 1.00 0.00 C ATOM 259 NZ LYS A 20 5.081 8.418 -8.988 1.00 0.00 N ATOM 0 H LYS A 20 1.194 8.978 -5.553 1.00 0.00 H new ATOM 0 HA LYS A 20 3.242 8.242 -4.175 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.973 10.991 -5.476 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.513 10.327 -4.964 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.680 8.663 -6.728 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.669 9.914 -7.452 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.718 8.900 -6.412 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.730 7.651 -5.680 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.703 6.787 -7.774 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.967 6.924 -7.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.465 7.883 -9.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.170 8.841 -9.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.748 9.171 -8.723 1.00 0.00 H new ATOM 273 N PHE A 21 3.558 9.200 -1.922 1.00 0.00 N ATOM 274 CA PHE A 21 3.755 9.738 -0.581 1.00 0.00 C ATOM 275 C PHE A 21 5.162 9.430 -0.080 1.00 0.00 C ATOM 276 O PHE A 21 5.912 8.694 -0.722 1.00 0.00 O ATOM 277 CB PHE A 21 2.726 9.136 0.379 1.00 0.00 C ATOM 278 CG PHE A 21 2.889 7.636 0.415 1.00 0.00 C ATOM 279 CD1 PHE A 21 2.343 6.848 -0.605 1.00 0.00 C ATOM 280 CD2 PHE A 21 3.585 7.032 1.469 1.00 0.00 C ATOM 281 CE1 PHE A 21 2.494 5.457 -0.571 1.00 0.00 C ATOM 282 CE2 PHE A 21 3.736 5.641 1.502 1.00 0.00 C ATOM 283 CZ PHE A 21 3.190 4.853 0.482 1.00 0.00 C ATOM 0 H PHE A 21 3.909 8.252 -2.056 1.00 0.00 H new ATOM 0 HA PHE A 21 3.626 10.820 -0.622 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.859 9.551 1.378 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.717 9.395 0.057 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.805 7.313 -1.418 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.005 7.640 2.257 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.073 4.849 -1.358 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.274 5.175 2.315 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.306 3.780 0.508 1.00 0.00 H new ATOM 293 N ASN A 22 5.514 9.996 1.071 1.00 0.00 N ATOM 294 CA ASN A 22 6.837 9.778 1.645 1.00 0.00 C ATOM 295 C ASN A 22 7.166 8.289 1.681 1.00 0.00 C ATOM 296 O ASN A 22 6.438 7.495 2.276 1.00 0.00 O ATOM 297 CB ASN A 22 6.890 10.349 3.063 1.00 0.00 C ATOM 298 CG ASN A 22 6.693 11.861 3.025 1.00 0.00 C ATOM 299 OD1 ASN A 22 7.632 12.615 3.274 1.00 0.00 O ATOM 300 ND2 ASN A 22 5.521 12.348 2.727 1.00 0.00 N ATOM 0 H ASN A 22 4.907 10.604 1.620 1.00 0.00 H new ATOM 0 HA ASN A 22 7.573 10.286 1.021 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.117 9.889 3.678 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.848 10.110 3.524 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.380 13.358 2.700 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.745 11.719 2.521 1.00 0.00 H new ATOM 307 N PRO A 23 8.246 7.907 1.055 1.00 0.00 N ATOM 308 CA PRO A 23 8.648 6.476 0.940 1.00 0.00 C ATOM 309 C PRO A 23 9.146 5.909 2.268 1.00 0.00 C ATOM 310 O PRO A 23 9.222 4.694 2.446 1.00 0.00 O ATOM 311 CB PRO A 23 9.772 6.495 -0.099 1.00 0.00 C ATOM 312 CG PRO A 23 10.372 7.860 -0.011 1.00 0.00 C ATOM 313 CD PRO A 23 9.202 8.803 0.387 1.00 0.00 C ATOM 0 HA PRO A 23 7.810 5.839 0.656 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.515 5.725 0.112 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.385 6.300 -1.099 1.00 0.00 H new ATOM 0 HG2 PRO A 23 11.170 7.891 0.730 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.810 8.158 -0.964 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.537 9.599 1.052 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.759 9.283 -0.486 1.00 0.00 H new ATOM 321 N ARG A 24 9.479 6.800 3.197 1.00 0.00 N ATOM 322 CA ARG A 24 10.007 6.380 4.489 1.00 0.00 C ATOM 323 C ARG A 24 8.877 6.208 5.499 1.00 0.00 C ATOM 324 O ARG A 24 9.113 5.857 6.655 1.00 0.00 O ATOM 325 CB ARG A 24 11.005 7.417 5.008 1.00 0.00 C ATOM 326 CG ARG A 24 12.249 7.420 4.117 1.00 0.00 C ATOM 327 CD ARG A 24 13.217 8.502 4.598 1.00 0.00 C ATOM 328 NE ARG A 24 14.411 8.518 3.760 1.00 0.00 N ATOM 329 CZ ARG A 24 15.365 9.426 3.941 1.00 0.00 C ATOM 330 NH1 ARG A 24 15.245 10.320 4.882 1.00 0.00 N ATOM 331 NH2 ARG A 24 16.425 9.420 3.178 1.00 0.00 N ATOM 0 H ARG A 24 9.393 7.810 3.080 1.00 0.00 H new ATOM 0 HA ARG A 24 10.513 5.423 4.360 1.00 0.00 H new ATOM 0 HB2 ARG A 24 10.547 8.406 5.015 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.282 7.187 6.037 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.733 6.444 4.147 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.967 7.604 3.080 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.729 9.476 4.567 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.494 8.317 5.636 1.00 0.00 H new ATOM 0 HE ARG A 24 14.516 7.821 3.023 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.419 10.323 5.480 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.977 11.016 5.020 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.521 8.719 2.443 1.00 0.00 H new ATOM 0 HH22 ARG A 24 17.157 10.117 3.317 1.00 0.00 H new ATOM 345 N ALA A 25 7.650 6.458 5.054 1.00 0.00 N ATOM 346 CA ALA A 25 6.488 6.296 5.919 1.00 0.00 C ATOM 347 C ALA A 25 6.148 4.820 6.092 1.00 0.00 C ATOM 348 O ALA A 25 6.537 3.983 5.277 1.00 0.00 O ATOM 349 CB ALA A 25 5.286 7.031 5.323 1.00 0.00 C ATOM 0 H ALA A 25 7.436 6.771 4.107 1.00 0.00 H new ATOM 0 HA ALA A 25 6.726 6.719 6.895 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.422 6.905 5.976 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.518 8.092 5.229 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.060 6.621 4.339 1.00 0.00 H new ATOM 355 N THR A 26 5.422 4.505 7.161 1.00 0.00 N ATOM 356 CA THR A 26 5.052 3.123 7.442 1.00 0.00 C ATOM 357 C THR A 26 3.604 2.862 7.038 1.00 0.00 C ATOM 358 O THR A 26 2.853 3.794 6.752 1.00 0.00 O ATOM 359 CB THR A 26 5.230 2.828 8.932 1.00 0.00 C ATOM 360 OG1 THR A 26 4.328 3.629 9.683 1.00 0.00 O ATOM 361 CG2 THR A 26 6.666 3.143 9.350 1.00 0.00 C ATOM 0 H THR A 26 5.081 5.183 7.842 1.00 0.00 H new ATOM 0 HA THR A 26 5.702 2.468 6.862 1.00 0.00 H new ATOM 0 HB THR A 26 5.024 1.774 9.121 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.705 3.051 10.171 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.790 2.932 10.412 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.356 2.526 8.774 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.877 4.196 9.162 1.00 0.00 H new ATOM 369 N PHE A 27 3.221 1.590 7.017 1.00 0.00 N ATOM 370 CA PHE A 27 1.860 1.220 6.646 1.00 0.00 C ATOM 371 C PHE A 27 0.857 1.804 7.635 1.00 0.00 C ATOM 372 O PHE A 27 -0.197 2.305 7.242 1.00 0.00 O ATOM 373 CB PHE A 27 1.723 -0.304 6.617 1.00 0.00 C ATOM 374 CG PHE A 27 0.286 -0.675 6.338 1.00 0.00 C ATOM 375 CD1 PHE A 27 -0.258 -0.457 5.066 1.00 0.00 C ATOM 376 CD2 PHE A 27 -0.502 -1.237 7.349 1.00 0.00 C ATOM 377 CE1 PHE A 27 -1.589 -0.803 4.805 1.00 0.00 C ATOM 378 CE2 PHE A 27 -1.834 -1.582 7.089 1.00 0.00 C ATOM 379 CZ PHE A 27 -2.378 -1.364 5.818 1.00 0.00 C ATOM 0 H PHE A 27 3.828 0.804 7.250 1.00 0.00 H new ATOM 0 HA PHE A 27 1.652 1.623 5.655 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.374 -0.724 5.850 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.040 -0.727 7.570 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.350 -0.022 4.286 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.083 -1.405 8.330 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.008 -0.638 3.823 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.442 -2.016 7.869 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.406 -1.628 5.618 1.00 0.00 H new ATOM 389 N SER A 28 1.191 1.737 8.918 1.00 0.00 N ATOM 390 CA SER A 28 0.303 2.247 9.957 1.00 0.00 C ATOM 391 C SER A 28 -0.021 3.717 9.711 1.00 0.00 C ATOM 392 O SER A 28 -1.161 4.148 9.883 1.00 0.00 O ATOM 393 CB SER A 28 0.960 2.090 11.329 1.00 0.00 C ATOM 394 OG SER A 28 2.185 2.810 11.349 1.00 0.00 O ATOM 0 H SER A 28 2.064 1.338 9.263 1.00 0.00 H new ATOM 0 HA SER A 28 -0.623 1.673 9.930 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.294 2.461 12.108 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.141 1.036 11.540 1.00 0.00 H new ATOM 0 HG SER A 28 2.608 2.712 12.228 1.00 0.00 H new ATOM 400 N GLU A 29 0.989 4.481 9.309 1.00 0.00 N ATOM 401 CA GLU A 29 0.801 5.904 9.052 1.00 0.00 C ATOM 402 C GLU A 29 -0.037 6.116 7.796 1.00 0.00 C ATOM 403 O GLU A 29 -0.924 6.969 7.766 1.00 0.00 O ATOM 404 CB GLU A 29 2.160 6.588 8.883 1.00 0.00 C ATOM 405 CG GLU A 29 2.909 6.574 10.218 1.00 0.00 C ATOM 406 CD GLU A 29 4.299 7.174 10.041 1.00 0.00 C ATOM 407 OE1 GLU A 29 4.579 7.666 8.960 1.00 0.00 O ATOM 408 OE2 GLU A 29 5.064 7.133 10.990 1.00 0.00 O ATOM 0 H GLU A 29 1.939 4.142 9.155 1.00 0.00 H new ATOM 0 HA GLU A 29 0.277 6.341 9.902 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.745 6.074 8.120 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.023 7.614 8.542 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.351 7.141 10.963 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.989 5.552 10.589 1.00 0.00 H new ATOM 415 N PHE A 30 0.251 5.336 6.760 1.00 0.00 N ATOM 416 CA PHE A 30 -0.471 5.456 5.500 1.00 0.00 C ATOM 417 C PHE A 30 -1.923 5.019 5.671 1.00 0.00 C ATOM 418 O PHE A 30 -2.841 5.670 5.171 1.00 0.00 O ATOM 419 CB PHE A 30 0.200 4.597 4.427 1.00 0.00 C ATOM 420 CG PHE A 30 -0.463 4.848 3.094 1.00 0.00 C ATOM 421 CD1 PHE A 30 -0.091 5.957 2.325 1.00 0.00 C ATOM 422 CD2 PHE A 30 -1.448 3.971 2.626 1.00 0.00 C ATOM 423 CE1 PHE A 30 -0.705 6.190 1.088 1.00 0.00 C ATOM 424 CE2 PHE A 30 -2.062 4.203 1.389 1.00 0.00 C ATOM 425 CZ PHE A 30 -1.690 5.312 0.620 1.00 0.00 C ATOM 0 H PHE A 30 0.975 4.618 6.768 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.452 6.501 5.191 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.262 4.835 4.367 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.124 3.542 4.690 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.670 6.633 2.686 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.735 3.115 3.219 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.419 7.046 0.495 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.823 3.526 1.028 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.163 5.490 -0.334 1.00 0.00 H new ATOM 435 N ALA A 31 -2.122 3.912 6.379 1.00 0.00 N ATOM 436 CA ALA A 31 -3.465 3.379 6.585 1.00 0.00 C ATOM 437 C ALA A 31 -4.293 4.332 7.442 1.00 0.00 C ATOM 438 O ALA A 31 -5.488 4.512 7.208 1.00 0.00 O ATOM 439 CB ALA A 31 -3.385 2.013 7.268 1.00 0.00 C ATOM 0 H ALA A 31 -1.377 3.370 6.817 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.947 3.271 5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.391 1.622 7.418 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.818 1.325 6.641 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.888 2.117 8.233 1.00 0.00 H new ATOM 445 N ALA A 32 -3.650 4.938 8.434 1.00 0.00 N ATOM 446 CA ALA A 32 -4.341 5.864 9.325 1.00 0.00 C ATOM 447 C ALA A 32 -4.969 7.005 8.529 1.00 0.00 C ATOM 448 O ALA A 32 -6.034 7.509 8.885 1.00 0.00 O ATOM 449 CB ALA A 32 -3.358 6.436 10.349 1.00 0.00 C ATOM 0 H ALA A 32 -2.660 4.807 8.641 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.130 5.319 9.844 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.882 7.126 11.010 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.931 5.623 10.937 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.560 6.966 9.830 1.00 0.00 H new ATOM 455 N LYS A 33 -4.302 7.405 7.451 1.00 0.00 N ATOM 456 CA LYS A 33 -4.797 8.499 6.623 1.00 0.00 C ATOM 457 C LYS A 33 -5.919 8.015 5.710 1.00 0.00 C ATOM 458 O LYS A 33 -6.883 8.739 5.461 1.00 0.00 O ATOM 459 CB LYS A 33 -3.657 9.068 5.777 1.00 0.00 C ATOM 460 CG LYS A 33 -4.145 10.314 5.034 1.00 0.00 C ATOM 461 CD LYS A 33 -2.973 10.955 4.287 1.00 0.00 C ATOM 462 CE LYS A 33 -3.459 12.209 3.556 1.00 0.00 C ATOM 463 NZ LYS A 33 -4.412 11.819 2.480 1.00 0.00 N ATOM 0 H LYS A 33 -3.425 6.992 7.132 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.188 9.278 7.277 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.809 9.320 6.413 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.310 8.319 5.065 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.934 10.046 4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.574 11.026 5.739 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.179 11.214 4.988 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.551 10.246 3.575 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.944 12.887 4.258 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.612 12.745 3.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.507 12.600 1.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.055 10.974 1.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.341 11.610 2.898 1.00 0.00 H new ATOM 477 N HIS A 34 -5.786 6.790 5.214 1.00 0.00 N ATOM 478 CA HIS A 34 -6.767 6.240 4.286 1.00 0.00 C ATOM 479 C HIS A 34 -7.755 5.342 5.021 1.00 0.00 C ATOM 480 O HIS A 34 -8.655 4.763 4.413 1.00 0.00 O ATOM 481 CB HIS A 34 -6.060 5.439 3.192 1.00 0.00 C ATOM 482 CG HIS A 34 -5.223 6.364 2.353 1.00 0.00 C ATOM 483 ND1 HIS A 34 -4.036 6.911 2.814 1.00 0.00 N ATOM 484 CD2 HIS A 34 -5.389 6.850 1.079 1.00 0.00 C ATOM 485 CE1 HIS A 34 -3.537 7.686 1.833 1.00 0.00 C ATOM 486 NE2 HIS A 34 -4.322 7.684 0.753 1.00 0.00 N ATOM 0 H HIS A 34 -5.014 6.162 5.437 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.314 7.067 3.833 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -5.432 4.669 3.639 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -6.794 4.929 2.568 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -3.617 6.755 3.731 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.220 6.620 0.429 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -2.614 8.242 1.910 1.00 0.00 H new ATOM 494 N ALA A 35 -7.580 5.227 6.333 1.00 0.00 N ATOM 495 CA ALA A 35 -8.441 4.367 7.137 1.00 0.00 C ATOM 496 C ALA A 35 -9.910 4.687 6.878 1.00 0.00 C ATOM 497 O ALA A 35 -10.747 3.787 6.801 1.00 0.00 O ATOM 498 CB ALA A 35 -8.129 4.558 8.623 1.00 0.00 C ATOM 0 H ALA A 35 -6.855 5.715 6.860 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.252 3.331 6.857 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.776 3.912 9.217 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.087 4.300 8.812 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.301 5.598 8.900 1.00 0.00 H new ATOM 504 N LYS A 36 -10.215 5.972 6.743 1.00 0.00 N ATOM 505 CA LYS A 36 -11.599 6.407 6.591 1.00 0.00 C ATOM 506 C LYS A 36 -12.063 6.220 5.150 1.00 0.00 C ATOM 507 O LYS A 36 -13.116 6.722 4.756 1.00 0.00 O ATOM 508 CB LYS A 36 -11.732 7.881 6.984 1.00 0.00 C ATOM 509 CG LYS A 36 -10.854 8.735 6.067 1.00 0.00 C ATOM 510 CD LYS A 36 -10.970 10.205 6.475 1.00 0.00 C ATOM 511 CE LYS A 36 -10.000 10.494 7.622 1.00 0.00 C ATOM 512 NZ LYS A 36 -10.092 11.932 7.998 1.00 0.00 N ATOM 0 H LYS A 36 -9.529 6.727 6.736 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.224 5.800 7.245 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -12.772 8.197 6.906 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -11.434 8.020 8.023 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.816 8.409 6.133 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -11.163 8.609 5.029 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.746 10.848 5.624 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -11.991 10.428 6.783 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.238 9.866 8.481 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.981 10.250 7.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.433 12.130 8.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.845 12.522 7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.063 12.150 8.301 1.00 0.00 H new ATOM 526 N ASP A 37 -11.271 5.495 4.367 1.00 0.00 N ATOM 527 CA ASP A 37 -11.629 5.218 2.981 1.00 0.00 C ATOM 528 C ASP A 37 -12.429 3.924 2.882 1.00 0.00 C ATOM 529 O ASP A 37 -12.136 2.947 3.572 1.00 0.00 O ATOM 530 CB ASP A 37 -10.363 5.105 2.128 1.00 0.00 C ATOM 531 CG ASP A 37 -9.619 6.436 2.120 1.00 0.00 C ATOM 532 OD1 ASP A 37 -10.152 7.394 2.655 1.00 0.00 O ATOM 533 OD2 ASP A 37 -8.527 6.478 1.578 1.00 0.00 O ATOM 0 H ASP A 37 -10.383 5.091 4.666 1.00 0.00 H new ATOM 0 HA ASP A 37 -12.243 6.040 2.613 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.717 4.320 2.523 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.625 4.819 1.109 1.00 0.00 H new ATOM 538 N SER A 38 -13.440 3.922 2.018 1.00 0.00 N ATOM 539 CA SER A 38 -14.279 2.743 1.841 1.00 0.00 C ATOM 540 C SER A 38 -13.496 1.626 1.162 1.00 0.00 C ATOM 541 O SER A 38 -13.838 0.450 1.286 1.00 0.00 O ATOM 542 CB SER A 38 -15.504 3.097 0.997 1.00 0.00 C ATOM 543 OG SER A 38 -16.395 3.888 1.773 1.00 0.00 O ATOM 0 H SER A 38 -13.696 4.718 1.434 1.00 0.00 H new ATOM 0 HA SER A 38 -14.602 2.399 2.823 1.00 0.00 H new ATOM 0 HB2 SER A 38 -15.199 3.642 0.103 1.00 0.00 H new ATOM 0 HB3 SER A 38 -16.004 2.188 0.661 1.00 0.00 H new ATOM 0 HG SER A 38 -17.181 4.119 1.235 1.00 0.00 H new ATOM 549 N ARG A 39 -12.443 1.999 0.442 1.00 0.00 N ATOM 550 CA ARG A 39 -11.617 1.020 -0.254 1.00 0.00 C ATOM 551 C ARG A 39 -10.772 0.230 0.740 1.00 0.00 C ATOM 552 O ARG A 39 -10.256 -0.841 0.417 1.00 0.00 O ATOM 553 CB ARG A 39 -10.703 1.725 -1.258 1.00 0.00 C ATOM 554 CG ARG A 39 -11.541 2.271 -2.416 1.00 0.00 C ATOM 555 CD ARG A 39 -10.648 3.088 -3.350 1.00 0.00 C ATOM 556 NE ARG A 39 -10.224 4.321 -2.694 1.00 0.00 N ATOM 557 CZ ARG A 39 -9.452 5.203 -3.321 1.00 0.00 C ATOM 558 NH1 ARG A 39 -9.061 4.974 -4.544 1.00 0.00 N ATOM 559 NH2 ARG A 39 -9.087 6.298 -2.713 1.00 0.00 N ATOM 0 H ARG A 39 -12.143 2.967 0.326 1.00 0.00 H new ATOM 0 HA ARG A 39 -12.273 0.330 -0.785 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -10.166 2.538 -0.769 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.953 1.029 -1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.003 1.450 -2.964 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -12.350 2.893 -2.032 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.775 2.501 -3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.188 3.323 -4.267 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.525 4.509 -1.738 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.348 4.118 -5.019 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.469 5.651 -5.025 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.394 6.477 -1.757 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.495 6.975 -3.194 1.00 0.00 H new ATOM 573 N PHE A 40 -10.634 0.765 1.949 1.00 0.00 N ATOM 574 CA PHE A 40 -9.824 0.116 2.973 1.00 0.00 C ATOM 575 C PHE A 40 -10.560 -1.085 3.556 1.00 0.00 C ATOM 576 O PHE A 40 -10.009 -2.182 3.640 1.00 0.00 O ATOM 577 CB PHE A 40 -9.498 1.110 4.089 1.00 0.00 C ATOM 578 CG PHE A 40 -8.430 0.530 4.984 1.00 0.00 C ATOM 579 CD1 PHE A 40 -7.078 0.694 4.656 1.00 0.00 C ATOM 580 CD2 PHE A 40 -8.790 -0.171 6.142 1.00 0.00 C ATOM 581 CE1 PHE A 40 -6.087 0.155 5.486 1.00 0.00 C ATOM 582 CE2 PHE A 40 -7.799 -0.708 6.971 1.00 0.00 C ATOM 583 CZ PHE A 40 -6.447 -0.545 6.643 1.00 0.00 C ATOM 0 H PHE A 40 -11.069 1.640 2.242 1.00 0.00 H new ATOM 0 HA PHE A 40 -8.898 -0.229 2.513 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -9.157 2.053 3.662 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -10.394 1.328 4.669 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -6.800 1.236 3.764 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -9.832 -0.297 6.395 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -5.044 0.280 5.233 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -8.077 -1.248 7.864 1.00 0.00 H new ATOM 0 HZ PHE A 40 -5.682 -0.960 7.283 1.00 0.00 H new ATOM 593 N LYS A 41 -11.809 -0.869 3.957 1.00 0.00 N ATOM 594 CA LYS A 41 -12.599 -1.932 4.570 1.00 0.00 C ATOM 595 C LYS A 41 -13.029 -2.951 3.519 1.00 0.00 C ATOM 596 O LYS A 41 -13.630 -3.975 3.843 1.00 0.00 O ATOM 597 CB LYS A 41 -13.837 -1.340 5.246 1.00 0.00 C ATOM 598 CG LYS A 41 -14.718 -0.662 4.196 1.00 0.00 C ATOM 599 CD LYS A 41 -15.921 -0.010 4.882 1.00 0.00 C ATOM 600 CE LYS A 41 -16.949 -1.084 5.239 1.00 0.00 C ATOM 601 NZ LYS A 41 -18.193 -0.434 5.741 1.00 0.00 N ATOM 0 H LYS A 41 -12.293 0.025 3.870 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.983 -2.433 5.317 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -14.397 -2.125 5.754 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -13.539 -0.618 6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -14.144 0.089 3.654 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -15.057 -1.394 3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -15.600 0.514 5.782 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -16.370 0.733 4.223 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -17.172 -1.694 4.364 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -16.543 -1.753 5.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -18.893 -1.164 5.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -17.973 0.130 6.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -18.583 0.187 5.003 1.00 0.00 H new ATOM 615 N ALA A 42 -12.718 -2.661 2.259 1.00 0.00 N ATOM 616 CA ALA A 42 -13.095 -3.552 1.167 1.00 0.00 C ATOM 617 C ALA A 42 -12.359 -4.883 1.282 1.00 0.00 C ATOM 618 O ALA A 42 -12.913 -5.938 0.975 1.00 0.00 O ATOM 619 CB ALA A 42 -12.765 -2.899 -0.176 1.00 0.00 C ATOM 0 H ALA A 42 -12.211 -1.824 1.971 1.00 0.00 H new ATOM 0 HA ALA A 42 -14.167 -3.737 1.228 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.049 -3.570 -0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -13.315 -1.963 -0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -11.695 -2.698 -0.230 1.00 0.00 H new ATOM 625 N ILE A 43 -11.108 -4.824 1.727 1.00 0.00 N ATOM 626 CA ILE A 43 -10.312 -6.035 1.900 1.00 0.00 C ATOM 627 C ILE A 43 -10.338 -6.489 3.355 1.00 0.00 C ATOM 628 O ILE A 43 -9.894 -5.768 4.249 1.00 0.00 O ATOM 629 CB ILE A 43 -8.868 -5.775 1.469 1.00 0.00 C ATOM 630 CG1 ILE A 43 -8.854 -5.214 0.047 1.00 0.00 C ATOM 631 CG2 ILE A 43 -8.081 -7.088 1.506 1.00 0.00 C ATOM 632 CD1 ILE A 43 -7.408 -4.989 -0.400 1.00 0.00 C ATOM 0 H ILE A 43 -10.626 -3.959 1.973 1.00 0.00 H new ATOM 0 HA ILE A 43 -10.740 -6.822 1.279 1.00 0.00 H new ATOM 0 HB ILE A 43 -8.410 -5.056 2.148 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.352 -5.905 -0.633 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -9.407 -4.276 0.010 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -7.051 -6.904 1.199 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -8.091 -7.490 2.519 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -8.539 -7.806 0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -7.399 -4.589 -1.414 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -6.925 -4.281 0.274 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -6.869 -5.936 -0.379 1.00 0.00 H new ATOM 644 N GLU A 44 -10.861 -7.689 3.587 1.00 0.00 N ATOM 645 CA GLU A 44 -10.966 -8.218 4.942 1.00 0.00 C ATOM 646 C GLU A 44 -9.580 -8.476 5.525 1.00 0.00 C ATOM 647 O GLU A 44 -9.319 -8.170 6.688 1.00 0.00 O ATOM 648 CB GLU A 44 -11.770 -9.520 4.934 1.00 0.00 C ATOM 649 CG GLU A 44 -13.214 -9.227 4.525 1.00 0.00 C ATOM 650 CD GLU A 44 -14.008 -10.526 4.448 1.00 0.00 C ATOM 651 OE1 GLU A 44 -13.438 -11.564 4.741 1.00 0.00 O ATOM 652 OE2 GLU A 44 -15.174 -10.464 4.097 1.00 0.00 O ATOM 0 H GLU A 44 -11.216 -8.310 2.860 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.477 -7.481 5.561 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.322 -10.232 4.241 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.747 -9.980 5.922 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -13.675 -8.552 5.246 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.232 -8.722 3.559 1.00 0.00 H new ATOM 659 N LYS A 45 -8.697 -9.042 4.709 1.00 0.00 N ATOM 660 CA LYS A 45 -7.354 -9.375 5.168 1.00 0.00 C ATOM 661 C LYS A 45 -6.454 -8.143 5.131 1.00 0.00 C ATOM 662 O LYS A 45 -6.492 -7.362 4.182 1.00 0.00 O ATOM 663 CB LYS A 45 -6.756 -10.469 4.282 1.00 0.00 C ATOM 664 CG LYS A 45 -7.549 -11.766 4.467 1.00 0.00 C ATOM 665 CD LYS A 45 -6.980 -12.848 3.546 1.00 0.00 C ATOM 666 CE LYS A 45 -7.805 -14.127 3.692 1.00 0.00 C ATOM 667 NZ LYS A 45 -7.745 -14.598 5.105 1.00 0.00 N ATOM 0 H LYS A 45 -8.885 -9.278 3.735 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.420 -9.733 6.195 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.782 -10.160 3.237 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.709 -10.630 4.541 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.495 -12.092 5.506 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.602 -11.597 4.240 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.999 -12.506 2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.938 -13.044 3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.839 -13.940 3.403 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.422 -14.898 3.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.628 -15.631 5.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.939 -14.150 5.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.626 -14.342 5.594 1.00 0.00 H new ATOM 681 N MET A 46 -5.647 -7.976 6.174 1.00 0.00 N ATOM 682 CA MET A 46 -4.715 -6.856 6.235 1.00 0.00 C ATOM 683 C MET A 46 -3.307 -7.309 5.862 1.00 0.00 C ATOM 684 O MET A 46 -2.423 -6.487 5.622 1.00 0.00 O ATOM 685 CB MET A 46 -4.704 -6.260 7.643 1.00 0.00 C ATOM 686 CG MET A 46 -6.056 -5.603 7.930 1.00 0.00 C ATOM 687 SD MET A 46 -6.066 -4.953 9.619 1.00 0.00 S ATOM 688 CE MET A 46 -7.822 -4.523 9.687 1.00 0.00 C ATOM 0 H MET A 46 -5.619 -8.597 6.983 1.00 0.00 H new ATOM 0 HA MET A 46 -5.042 -6.098 5.523 1.00 0.00 H new ATOM 0 HB2 MET A 46 -4.503 -7.040 8.378 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.904 -5.525 7.732 1.00 0.00 H new ATOM 0 HG2 MET A 46 -6.239 -4.798 7.218 1.00 0.00 H new ATOM 0 HG3 MET A 46 -6.859 -6.329 7.804 1.00 0.00 H new ATOM 0 HE1 MET A 46 -8.054 -4.096 10.662 1.00 0.00 H new ATOM 0 HE2 MET A 46 -8.049 -3.795 8.908 1.00 0.00 H new ATOM 0 HE3 MET A 46 -8.422 -5.419 9.531 1.00 0.00 H new ATOM 698 N LYS A 47 -3.107 -8.623 5.817 1.00 0.00 N ATOM 699 CA LYS A 47 -1.802 -9.174 5.467 1.00 0.00 C ATOM 700 C LYS A 47 -1.442 -8.829 4.026 1.00 0.00 C ATOM 701 O LYS A 47 -0.288 -8.535 3.717 1.00 0.00 O ATOM 702 CB LYS A 47 -1.815 -10.694 5.641 1.00 0.00 C ATOM 703 CG LYS A 47 -1.987 -11.037 7.123 1.00 0.00 C ATOM 704 CD LYS A 47 -2.022 -12.556 7.294 1.00 0.00 C ATOM 705 CE LYS A 47 -2.146 -12.900 8.780 1.00 0.00 C ATOM 706 NZ LYS A 47 -3.422 -12.345 9.314 1.00 0.00 N ATOM 0 H LYS A 47 -3.824 -9.320 6.016 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.055 -8.737 6.130 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.627 -11.130 5.059 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -0.886 -11.122 5.263 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.167 -10.614 7.703 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.908 -10.596 7.505 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.863 -12.975 6.741 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.116 -13.000 6.881 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.122 -13.981 8.917 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.300 -12.490 9.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.650 -12.807 10.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.319 -11.321 9.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.188 -12.519 8.633 1.00 0.00 H new ATOM 720 N ASP A 48 -2.439 -8.866 3.147 1.00 0.00 N ATOM 721 CA ASP A 48 -2.216 -8.559 1.740 1.00 0.00 C ATOM 722 C ASP A 48 -1.833 -7.092 1.566 1.00 0.00 C ATOM 723 O ASP A 48 -1.018 -6.749 0.710 1.00 0.00 O ATOM 724 CB ASP A 48 -3.479 -8.857 0.932 1.00 0.00 C ATOM 725 CG ASP A 48 -3.235 -8.570 -0.545 1.00 0.00 C ATOM 726 OD1 ASP A 48 -2.484 -9.312 -1.157 1.00 0.00 O ATOM 727 OD2 ASP A 48 -3.801 -7.610 -1.044 1.00 0.00 O ATOM 0 H ASP A 48 -3.402 -9.104 3.383 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.399 -9.183 1.378 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.768 -9.900 1.065 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.306 -8.248 1.297 1.00 0.00 H new ATOM 732 N ARG A 49 -2.428 -6.229 2.385 1.00 0.00 N ATOM 733 CA ARG A 49 -2.131 -4.803 2.323 1.00 0.00 C ATOM 734 C ARG A 49 -0.684 -4.540 2.727 1.00 0.00 C ATOM 735 O ARG A 49 0.001 -3.719 2.116 1.00 0.00 O ATOM 736 CB ARG A 49 -3.071 -4.033 3.252 1.00 0.00 C ATOM 737 CG ARG A 49 -4.489 -4.060 2.681 1.00 0.00 C ATOM 738 CD ARG A 49 -5.426 -3.275 3.601 1.00 0.00 C ATOM 739 NE ARG A 49 -6.781 -3.276 3.062 1.00 0.00 N ATOM 740 CZ ARG A 49 -7.135 -2.444 2.089 1.00 0.00 C ATOM 741 NH1 ARG A 49 -6.262 -1.607 1.598 1.00 0.00 N ATOM 742 NH2 ARG A 49 -8.354 -2.464 1.623 1.00 0.00 N ATOM 0 H ARG A 49 -3.113 -6.490 3.094 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.277 -4.464 1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.060 -4.477 4.247 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.730 -3.003 3.359 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.498 -3.627 1.681 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.834 -5.089 2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.423 -3.717 4.597 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.070 -2.250 3.706 1.00 0.00 H new ATOM 0 HE ARG A 49 -7.469 -3.927 3.439 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.309 -1.592 1.962 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.533 -0.968 0.851 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.036 -3.119 2.006 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.625 -1.825 0.876 1.00 0.00 H new ATOM 756 N GLU A 50 -0.225 -5.239 3.759 1.00 0.00 N ATOM 757 CA GLU A 50 1.150 -5.090 4.220 1.00 0.00 C ATOM 758 C GLU A 50 2.128 -5.565 3.151 1.00 0.00 C ATOM 759 O GLU A 50 3.169 -4.945 2.928 1.00 0.00 O ATOM 760 CB GLU A 50 1.361 -5.898 5.503 1.00 0.00 C ATOM 761 CG GLU A 50 2.750 -5.601 6.070 1.00 0.00 C ATOM 762 CD GLU A 50 2.958 -6.372 7.370 1.00 0.00 C ATOM 763 OE1 GLU A 50 1.976 -6.844 7.918 1.00 0.00 O ATOM 764 OE2 GLU A 50 4.096 -6.476 7.797 1.00 0.00 O ATOM 0 H GLU A 50 -0.781 -5.910 4.289 1.00 0.00 H new ATOM 0 HA GLU A 50 1.334 -4.035 4.421 1.00 0.00 H new ATOM 0 HB2 GLU A 50 0.595 -5.643 6.236 1.00 0.00 H new ATOM 0 HB3 GLU A 50 1.262 -6.963 5.295 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.515 -5.880 5.345 1.00 0.00 H new ATOM 0 HG3 GLU A 50 2.857 -4.531 6.251 1.00 0.00 H new ATOM 771 N ALA A 51 1.787 -6.668 2.491 1.00 0.00 N ATOM 772 CA ALA A 51 2.636 -7.208 1.437 1.00 0.00 C ATOM 773 C ALA A 51 2.787 -6.200 0.301 1.00 0.00 C ATOM 774 O ALA A 51 3.896 -5.937 -0.164 1.00 0.00 O ATOM 775 CB ALA A 51 2.032 -8.505 0.893 1.00 0.00 C ATOM 0 H ALA A 51 0.935 -7.201 2.666 1.00 0.00 H new ATOM 0 HA ALA A 51 3.620 -7.414 1.859 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.672 -8.902 0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.952 -9.235 1.699 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.041 -8.303 0.487 1.00 0.00 H new ATOM 781 N LEU A 52 1.665 -5.642 -0.140 1.00 0.00 N ATOM 782 CA LEU A 52 1.684 -4.666 -1.225 1.00 0.00 C ATOM 783 C LEU A 52 2.472 -3.426 -0.816 1.00 0.00 C ATOM 784 O LEU A 52 3.239 -2.877 -1.607 1.00 0.00 O ATOM 785 CB LEU A 52 0.254 -4.268 -1.594 1.00 0.00 C ATOM 786 CG LEU A 52 -0.450 -5.452 -2.260 1.00 0.00 C ATOM 787 CD1 LEU A 52 -1.966 -5.261 -2.169 1.00 0.00 C ATOM 788 CD2 LEU A 52 -0.035 -5.527 -3.732 1.00 0.00 C ATOM 0 H LEU A 52 0.738 -5.846 0.233 1.00 0.00 H new ATOM 0 HA LEU A 52 2.168 -5.120 -2.090 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.292 -3.962 -0.701 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.266 -3.412 -2.269 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.168 -6.375 -1.753 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.468 -6.104 -2.643 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.263 -5.204 -1.122 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.248 -4.339 -2.677 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.535 -6.370 -4.209 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.318 -4.604 -4.237 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.045 -5.661 -3.799 1.00 0.00 H new ATOM 800 N PHE A 53 2.275 -2.988 0.423 1.00 0.00 N ATOM 801 CA PHE A 53 2.974 -1.813 0.928 1.00 0.00 C ATOM 802 C PHE A 53 4.484 -2.029 0.887 1.00 0.00 C ATOM 803 O PHE A 53 5.233 -1.163 0.436 1.00 0.00 O ATOM 804 CB PHE A 53 2.538 -1.521 2.365 1.00 0.00 C ATOM 805 CG PHE A 53 3.105 -0.193 2.804 1.00 0.00 C ATOM 806 CD1 PHE A 53 2.397 0.988 2.550 1.00 0.00 C ATOM 807 CD2 PHE A 53 4.338 -0.142 3.465 1.00 0.00 C ATOM 808 CE1 PHE A 53 2.922 2.220 2.957 1.00 0.00 C ATOM 809 CE2 PHE A 53 4.864 1.091 3.874 1.00 0.00 C ATOM 810 CZ PHE A 53 4.156 2.272 3.619 1.00 0.00 C ATOM 0 H PHE A 53 1.641 -3.426 1.092 1.00 0.00 H new ATOM 0 HA PHE A 53 2.722 -0.964 0.293 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.450 -1.503 2.429 1.00 0.00 H new ATOM 0 HB3 PHE A 53 2.884 -2.313 3.029 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.446 0.948 2.040 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.884 -1.053 3.660 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.376 3.131 2.761 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.814 1.130 4.385 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.561 3.223 3.933 1.00 0.00 H new ATOM 820 N ASN A 54 4.923 -3.191 1.361 1.00 0.00 N ATOM 821 CA ASN A 54 6.347 -3.510 1.375 1.00 0.00 C ATOM 822 C ASN A 54 6.905 -3.534 -0.044 1.00 0.00 C ATOM 823 O ASN A 54 8.004 -3.042 -0.297 1.00 0.00 O ATOM 824 CB ASN A 54 6.570 -4.872 2.036 1.00 0.00 C ATOM 825 CG ASN A 54 6.217 -4.796 3.518 1.00 0.00 C ATOM 826 OD1 ASN A 54 6.199 -3.710 4.098 1.00 0.00 O ATOM 827 ND2 ASN A 54 5.934 -5.891 4.168 1.00 0.00 N ATOM 0 H ASN A 54 4.319 -3.922 1.738 1.00 0.00 H new ATOM 0 HA ASN A 54 6.867 -2.740 1.945 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.957 -5.628 1.546 1.00 0.00 H new ATOM 0 HB3 ASN A 54 7.609 -5.178 1.916 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.697 -5.849 5.159 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.950 -6.789 3.685 1.00 0.00 H new ATOM 834 N GLU A 55 6.139 -4.107 -0.966 1.00 0.00 N ATOM 835 CA GLU A 55 6.572 -4.199 -2.356 1.00 0.00 C ATOM 836 C GLU A 55 6.558 -2.824 -3.015 1.00 0.00 C ATOM 837 O GLU A 55 7.425 -2.505 -3.828 1.00 0.00 O ATOM 838 CB GLU A 55 5.653 -5.147 -3.129 1.00 0.00 C ATOM 839 CG GLU A 55 5.883 -6.583 -2.652 1.00 0.00 C ATOM 840 CD GLU A 55 4.892 -7.523 -3.331 1.00 0.00 C ATOM 841 OE1 GLU A 55 4.141 -7.053 -4.169 1.00 0.00 O ATOM 842 OE2 GLU A 55 4.897 -8.697 -2.999 1.00 0.00 O ATOM 0 H GLU A 55 5.222 -4.512 -0.779 1.00 0.00 H new ATOM 0 HA GLU A 55 7.591 -4.587 -2.373 1.00 0.00 H new ATOM 0 HB2 GLU A 55 4.611 -4.865 -2.977 1.00 0.00 H new ATOM 0 HB3 GLU A 55 5.851 -5.071 -4.198 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.904 -6.891 -2.879 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.767 -6.639 -1.570 1.00 0.00 H new ATOM 849 N PHE A 56 5.567 -2.012 -2.658 1.00 0.00 N ATOM 850 CA PHE A 56 5.431 -0.685 -3.245 1.00 0.00 C ATOM 851 C PHE A 56 6.638 0.181 -2.900 1.00 0.00 C ATOM 852 O PHE A 56 7.224 0.822 -3.772 1.00 0.00 O ATOM 853 CB PHE A 56 4.154 -0.016 -2.733 1.00 0.00 C ATOM 854 CG PHE A 56 4.016 1.351 -3.359 1.00 0.00 C ATOM 855 CD1 PHE A 56 3.541 1.473 -4.670 1.00 0.00 C ATOM 856 CD2 PHE A 56 4.363 2.494 -2.629 1.00 0.00 C ATOM 857 CE1 PHE A 56 3.412 2.742 -5.252 1.00 0.00 C ATOM 858 CE2 PHE A 56 4.233 3.761 -3.212 1.00 0.00 C ATOM 859 CZ PHE A 56 3.758 3.884 -4.523 1.00 0.00 C ATOM 0 H PHE A 56 4.852 -2.248 -1.970 1.00 0.00 H new ATOM 0 HA PHE A 56 5.375 -0.791 -4.328 1.00 0.00 H new ATOM 0 HB2 PHE A 56 3.286 -0.629 -2.978 1.00 0.00 H new ATOM 0 HB3 PHE A 56 4.187 0.071 -1.647 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.274 0.591 -5.233 1.00 0.00 H new ATOM 0 HD2 PHE A 56 4.730 2.399 -1.618 1.00 0.00 H new ATOM 0 HE1 PHE A 56 3.045 2.837 -6.263 1.00 0.00 H new ATOM 0 HE2 PHE A 56 4.499 4.644 -2.650 1.00 0.00 H new ATOM 0 HZ PHE A 56 3.659 4.861 -4.972 1.00 0.00 H new ATOM 869 N VAL A 57 7.002 0.196 -1.623 1.00 0.00 N ATOM 870 CA VAL A 57 8.138 0.989 -1.171 1.00 0.00 C ATOM 871 C VAL A 57 9.431 0.479 -1.800 1.00 0.00 C ATOM 872 O VAL A 57 10.262 1.264 -2.259 1.00 0.00 O ATOM 873 CB VAL A 57 8.249 0.924 0.354 1.00 0.00 C ATOM 874 CG1 VAL A 57 9.544 1.606 0.801 1.00 0.00 C ATOM 875 CG2 VAL A 57 7.053 1.641 0.981 1.00 0.00 C ATOM 0 H VAL A 57 6.530 -0.329 -0.886 1.00 0.00 H new ATOM 0 HA VAL A 57 7.980 2.023 -1.479 1.00 0.00 H new ATOM 0 HB VAL A 57 8.258 -0.118 0.674 1.00 0.00 H new ATOM 0 HG11 VAL A 57 9.623 1.560 1.887 1.00 0.00 H new ATOM 0 HG12 VAL A 57 10.397 1.096 0.353 1.00 0.00 H new ATOM 0 HG13 VAL A 57 9.535 2.648 0.482 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.130 1.596 2.067 1.00 0.00 H new ATOM 0 HG22 VAL A 57 7.045 2.683 0.661 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.130 1.156 0.662 1.00 0.00 H new ATOM 885 N ALA A 58 9.595 -0.839 -1.816 1.00 0.00 N ATOM 886 CA ALA A 58 10.794 -1.443 -2.385 1.00 0.00 C ATOM 887 C ALA A 58 10.863 -1.188 -3.888 1.00 0.00 C ATOM 888 O ALA A 58 11.937 -0.944 -4.437 1.00 0.00 O ATOM 889 CB ALA A 58 10.797 -2.950 -2.121 1.00 0.00 C ATOM 0 H ALA A 58 8.918 -1.506 -1.444 1.00 0.00 H new ATOM 0 HA ALA A 58 11.665 -0.990 -1.911 1.00 0.00 H new ATOM 0 HB1 ALA A 58 11.696 -3.393 -2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.780 -3.131 -1.046 1.00 0.00 H new ATOM 0 HB3 ALA A 58 9.917 -3.401 -2.579 1.00 0.00 H new ATOM 895 N ALA A 59 9.710 -1.245 -4.546 1.00 0.00 N ATOM 896 CA ALA A 59 9.653 -1.042 -5.989 1.00 0.00 C ATOM 897 C ALA A 59 9.832 0.435 -6.328 1.00 0.00 C ATOM 898 O ALA A 59 10.506 0.780 -7.297 1.00 0.00 O ATOM 899 CB ALA A 59 8.312 -1.534 -6.534 1.00 0.00 C ATOM 0 H ALA A 59 8.808 -1.429 -4.107 1.00 0.00 H new ATOM 0 HA ALA A 59 10.461 -1.610 -6.450 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.278 -1.378 -7.612 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.199 -2.596 -6.317 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.502 -0.979 -6.062 1.00 0.00 H new ATOM 905 N ALA A 60 9.223 1.299 -5.524 1.00 0.00 N ATOM 906 CA ALA A 60 9.288 2.736 -5.773 1.00 0.00 C ATOM 907 C ALA A 60 10.713 3.246 -5.591 1.00 0.00 C ATOM 908 O ALA A 60 11.193 4.070 -6.369 1.00 0.00 O ATOM 909 CB ALA A 60 8.352 3.474 -4.816 1.00 0.00 C ATOM 0 H ALA A 60 8.683 1.034 -4.701 1.00 0.00 H new ATOM 0 HA ALA A 60 8.976 2.923 -6.801 1.00 0.00 H new ATOM 0 HB1 ALA A 60 8.406 4.546 -5.008 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.329 3.129 -4.969 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.652 3.274 -3.787 1.00 0.00 H new ATOM 915 N ARG A 61 11.385 2.752 -4.556 1.00 0.00 N ATOM 916 CA ARG A 61 12.749 3.185 -4.267 1.00 0.00 C ATOM 917 C ARG A 61 13.716 2.640 -5.313 1.00 0.00 C ATOM 918 O ARG A 61 14.609 3.350 -5.776 1.00 0.00 O ATOM 919 CB ARG A 61 13.167 2.699 -2.878 1.00 0.00 C ATOM 920 CG ARG A 61 14.557 3.243 -2.544 1.00 0.00 C ATOM 921 CD ARG A 61 14.950 2.809 -1.130 1.00 0.00 C ATOM 922 NE ARG A 61 16.277 3.313 -0.799 1.00 0.00 N ATOM 923 CZ ARG A 61 16.821 3.084 0.392 1.00 0.00 C ATOM 924 NH1 ARG A 61 16.165 2.397 1.289 1.00 0.00 N ATOM 925 NH2 ARG A 61 18.011 3.544 0.667 1.00 0.00 N ATOM 0 H ARG A 61 11.012 2.058 -3.908 1.00 0.00 H new ATOM 0 HA ARG A 61 12.779 4.274 -4.294 1.00 0.00 H new ATOM 0 HB2 ARG A 61 12.445 3.032 -2.132 1.00 0.00 H new ATOM 0 HB3 ARG A 61 13.175 1.609 -2.849 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.286 2.874 -3.265 1.00 0.00 H new ATOM 0 HG3 ARG A 61 14.560 4.331 -2.616 1.00 0.00 H new ATOM 0 HD2 ARG A 61 14.221 3.183 -0.411 1.00 0.00 H new ATOM 0 HD3 ARG A 61 14.938 1.721 -1.059 1.00 0.00 H new ATOM 0 HE ARG A 61 16.797 3.850 -1.493 1.00 0.00 H new ATOM 0 HH11 ARG A 61 15.235 2.036 1.075 1.00 0.00 H new ATOM 0 HH12 ARG A 61 16.583 2.221 2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 61 18.525 4.080 -0.032 1.00 0.00 H new ATOM 0 HH22 ARG A 61 18.427 3.368 1.581 1.00 0.00 H new TER 939 ARG A 61