USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -162:sc= -0.0412 (180deg=-0.594) USER MOD Single : A 2 GLN : amide:sc= -0.0767 K(o=-0.077,f=-0.79) USER MOD Single : A 4 LYS NZ :NH3+ -159:sc= -0.0915 (180deg=-0.713) USER MOD Single : A 8 GLN : amide:sc=-0.00593 X(o=-0.0059,f=-0.045) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -136:sc= -0.128 (180deg=-1.02) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0353 K(o=-0.035,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -2.34 K(o=-2.3,f=-5.7!) USER MOD Single : A 29 MET CE :methyl -143:sc= -0.0485 (180deg=-1.09) USER MOD Single : A 30 HIS : no HD1:sc= -6.21! C(o=-6.2!,f=-8.4!) USER MOD Single : A 33 GLN :FLIP amide:sc= -7.43! C(o=-14!,f=-7.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.817 -6.827 9.819 1.00 0.00 N ATOM 2 CA ARG A 1 6.664 -5.699 10.165 1.00 0.00 C ATOM 3 C ARG A 1 7.960 -5.738 9.353 1.00 0.00 C ATOM 4 O ARG A 1 9.050 -5.790 9.919 1.00 0.00 O ATOM 5 CB ARG A 1 7.005 -5.704 11.657 1.00 0.00 C ATOM 6 CG ARG A 1 5.969 -4.912 12.458 1.00 0.00 C ATOM 7 CD ARG A 1 5.660 -5.604 13.788 1.00 0.00 C ATOM 8 NE ARG A 1 4.210 -5.884 13.888 1.00 0.00 N ATOM 9 CZ ARG A 1 3.580 -6.867 13.210 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.270 -7.674 12.377 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.281 -7.027 13.376 1.00 0.00 N ATOM 0 H1 ARG A 1 4.843 -6.637 10.129 1.00 0.00 H new ATOM 0 H2 ARG A 1 5.831 -6.969 8.789 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.170 -7.684 10.291 1.00 0.00 H new ATOM 0 HA ARG A 1 6.113 -4.788 9.932 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.045 -6.731 12.021 1.00 0.00 H new ATOM 0 HB3 ARG A 1 7.995 -5.273 11.809 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.341 -3.905 12.646 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.053 -4.810 11.875 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.224 -6.533 13.863 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.975 -4.972 14.618 1.00 0.00 H new ATOM 0 HE ARG A 1 3.652 -5.297 14.508 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.274 -7.543 12.256 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.787 -8.415 11.868 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.768 -6.413 14.009 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.789 -7.765 12.871 1.00 0.00 H new ATOM 24 N GLN A 2 7.798 -5.714 8.039 1.00 0.00 N ATOM 25 CA GLN A 2 8.941 -5.747 7.143 1.00 0.00 C ATOM 26 C GLN A 2 9.163 -4.369 6.515 1.00 0.00 C ATOM 27 O GLN A 2 9.009 -4.202 5.306 1.00 0.00 O ATOM 28 CB GLN A 2 8.762 -6.818 6.065 1.00 0.00 C ATOM 29 CG GLN A 2 8.565 -8.200 6.693 1.00 0.00 C ATOM 30 CD GLN A 2 9.821 -9.059 6.535 1.00 0.00 C ATOM 31 OE1 GLN A 2 10.931 -8.566 6.418 1.00 0.00 O ATOM 32 NE2 GLN A 2 9.585 -10.367 6.538 1.00 0.00 N ATOM 0 H GLN A 2 6.892 -5.672 7.573 1.00 0.00 H new ATOM 0 HA GLN A 2 9.826 -6.007 7.724 1.00 0.00 H new ATOM 0 HB2 GLN A 2 7.902 -6.572 5.442 1.00 0.00 H new ATOM 0 HB3 GLN A 2 9.635 -6.832 5.413 1.00 0.00 H new ATOM 0 HG2 GLN A 2 8.325 -8.092 7.751 1.00 0.00 H new ATOM 0 HG3 GLN A 2 7.717 -8.699 6.223 1.00 0.00 H new ATOM 0 HE21 GLN A 2 8.631 -10.713 6.640 1.00 0.00 H new ATOM 0 HE22 GLN A 2 10.358 -11.025 6.438 1.00 0.00 H new ATOM 41 N ILE A 3 9.522 -3.418 7.365 1.00 0.00 N ATOM 42 CA ILE A 3 9.767 -2.060 6.908 1.00 0.00 C ATOM 43 C ILE A 3 11.261 -1.881 6.632 1.00 0.00 C ATOM 44 O ILE A 3 11.704 -0.791 6.274 1.00 0.00 O ATOM 45 CB ILE A 3 9.200 -1.049 7.906 1.00 0.00 C ATOM 46 CG1 ILE A 3 8.223 -1.721 8.873 1.00 0.00 C ATOM 47 CG2 ILE A 3 8.563 0.138 7.182 1.00 0.00 C ATOM 48 CD1 ILE A 3 8.956 -2.270 10.099 1.00 0.00 C ATOM 0 H ILE A 3 9.649 -3.561 8.367 1.00 0.00 H new ATOM 0 HA ILE A 3 9.245 -1.874 5.969 1.00 0.00 H new ATOM 0 HB ILE A 3 10.025 -0.658 8.501 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.466 -1.003 9.189 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.701 -2.531 8.364 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.168 0.842 7.915 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.314 0.636 6.569 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.752 -0.217 6.545 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.239 -2.742 10.770 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.695 -3.006 9.782 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.457 -1.454 10.619 1.00 0.00 H new ATOM 60 N LYS A 4 11.998 -2.968 6.811 1.00 0.00 N ATOM 61 CA LYS A 4 13.433 -2.945 6.586 1.00 0.00 C ATOM 62 C LYS A 4 13.740 -3.547 5.214 1.00 0.00 C ATOM 63 O LYS A 4 14.895 -3.831 4.901 1.00 0.00 O ATOM 64 CB LYS A 4 14.167 -3.634 7.738 1.00 0.00 C ATOM 65 CG LYS A 4 14.932 -2.618 8.589 1.00 0.00 C ATOM 66 CD LYS A 4 14.125 -2.220 9.826 1.00 0.00 C ATOM 67 CE LYS A 4 14.423 -3.158 10.998 1.00 0.00 C ATOM 68 NZ LYS A 4 13.491 -4.308 10.992 1.00 0.00 N ATOM 0 H LYS A 4 11.628 -3.870 7.109 1.00 0.00 H new ATOM 0 HA LYS A 4 13.800 -1.919 6.573 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.451 -4.169 8.361 1.00 0.00 H new ATOM 0 HB3 LYS A 4 14.860 -4.375 7.340 1.00 0.00 H new ATOM 0 HG2 LYS A 4 15.888 -3.042 8.895 1.00 0.00 H new ATOM 0 HG3 LYS A 4 15.152 -1.732 7.994 1.00 0.00 H new ATOM 0 HD2 LYS A 4 14.364 -1.194 10.106 1.00 0.00 H new ATOM 0 HD3 LYS A 4 13.060 -2.247 9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 4 15.451 -3.515 10.933 1.00 0.00 H new ATOM 0 HE3 LYS A 4 14.333 -2.614 11.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.454 -4.730 11.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.541 -3.984 10.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.822 -5.020 10.310 1.00 0.00 H new ATOM 81 N ILE A 5 12.685 -3.723 4.432 1.00 0.00 N ATOM 82 CA ILE A 5 12.828 -4.287 3.100 1.00 0.00 C ATOM 83 C ILE A 5 13.479 -3.251 2.179 1.00 0.00 C ATOM 84 O ILE A 5 13.940 -3.587 1.090 1.00 0.00 O ATOM 85 CB ILE A 5 11.481 -4.802 2.589 1.00 0.00 C ATOM 86 CG1 ILE A 5 10.894 -5.844 3.544 1.00 0.00 C ATOM 87 CG2 ILE A 5 11.603 -5.337 1.161 1.00 0.00 C ATOM 88 CD1 ILE A 5 9.575 -6.401 3.004 1.00 0.00 C ATOM 0 H ILE A 5 11.728 -3.485 4.695 1.00 0.00 H new ATOM 0 HA ILE A 5 13.488 -5.154 3.123 1.00 0.00 H new ATOM 0 HB ILE A 5 10.785 -3.964 2.559 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.606 -6.657 3.683 1.00 0.00 H new ATOM 0 HG13 ILE A 5 10.729 -5.394 4.523 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.631 -5.697 0.823 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.944 -4.539 0.501 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.321 -6.157 1.140 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.179 -7.139 3.701 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.857 -5.589 2.889 1.00 0.00 H new ATOM 0 HD13 ILE A 5 9.748 -6.872 2.036 1.00 0.00 H new ATOM 100 N TRP A 6 13.496 -2.014 2.653 1.00 0.00 N ATOM 101 CA TRP A 6 14.083 -0.928 1.887 1.00 0.00 C ATOM 102 C TRP A 6 14.979 -0.118 2.825 1.00 0.00 C ATOM 103 O TRP A 6 16.119 0.193 2.486 1.00 0.00 O ATOM 104 CB TRP A 6 12.999 -0.082 1.216 1.00 0.00 C ATOM 105 CG TRP A 6 11.939 -0.900 0.477 1.00 0.00 C ATOM 106 CD1 TRP A 6 10.608 -0.841 0.614 1.00 0.00 C ATOM 107 CD2 TRP A 6 12.178 -1.909 -0.526 1.00 0.00 C ATOM 108 NE1 TRP A 6 9.973 -1.735 -0.224 1.00 0.00 N ATOM 109 CE2 TRP A 6 10.959 -2.405 -0.940 1.00 0.00 C ATOM 110 CE3 TRP A 6 13.384 -2.388 -1.067 1.00 0.00 C ATOM 111 CZ2 TRP A 6 10.826 -3.405 -1.912 1.00 0.00 C ATOM 112 CZ3 TRP A 6 13.236 -3.387 -2.037 1.00 0.00 C ATOM 113 CH2 TRP A 6 12.015 -3.897 -2.464 1.00 0.00 C ATOM 0 H TRP A 6 13.113 -1.740 3.558 1.00 0.00 H new ATOM 0 HA TRP A 6 14.694 -1.317 1.072 1.00 0.00 H new ATOM 0 HB2 TRP A 6 12.508 0.529 1.974 1.00 0.00 H new ATOM 0 HB3 TRP A 6 13.471 0.603 0.511 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.096 -0.177 1.295 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.966 -1.878 -0.303 1.00 0.00 H new ATOM 0 HE3 TRP A 6 14.349 -2.015 -0.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 9.859 -3.776 -2.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 14.133 -3.789 -2.485 1.00 0.00 H new ATOM 0 HH2 TRP A 6 11.984 -4.669 -3.218 1.00 0.00 H new ATOM 124 N PHE A 7 14.429 0.202 3.988 1.00 0.00 N ATOM 125 CA PHE A 7 15.163 0.971 4.978 1.00 0.00 C ATOM 126 C PHE A 7 16.416 0.220 5.435 1.00 0.00 C ATOM 127 O PHE A 7 17.281 0.793 6.097 1.00 0.00 O ATOM 128 CB PHE A 7 14.233 1.162 6.177 1.00 0.00 C ATOM 129 CG PHE A 7 13.304 2.373 6.057 1.00 0.00 C ATOM 130 CD1 PHE A 7 12.302 2.372 5.138 1.00 0.00 C ATOM 131 CD2 PHE A 7 13.481 3.449 6.870 1.00 0.00 C ATOM 132 CE1 PHE A 7 11.440 3.495 5.026 1.00 0.00 C ATOM 133 CE2 PHE A 7 12.619 4.571 6.758 1.00 0.00 C ATOM 134 CZ PHE A 7 11.616 4.571 5.839 1.00 0.00 C ATOM 0 H PHE A 7 13.483 -0.058 4.266 1.00 0.00 H new ATOM 0 HA PHE A 7 15.477 1.924 4.551 1.00 0.00 H new ATOM 0 HB2 PHE A 7 13.628 0.264 6.301 1.00 0.00 H new ATOM 0 HB3 PHE A 7 14.836 1.268 7.079 1.00 0.00 H new ATOM 0 HD1 PHE A 7 12.162 1.517 4.493 1.00 0.00 H new ATOM 0 HD2 PHE A 7 14.277 3.450 7.600 1.00 0.00 H new ATOM 0 HE1 PHE A 7 10.645 3.495 4.295 1.00 0.00 H new ATOM 0 HE2 PHE A 7 12.760 5.426 7.403 1.00 0.00 H new ATOM 0 HZ PHE A 7 10.960 5.425 5.755 1.00 0.00 H new ATOM 144 N GLN A 8 16.474 -1.050 5.063 1.00 0.00 N ATOM 145 CA GLN A 8 17.607 -1.885 5.427 1.00 0.00 C ATOM 146 C GLN A 8 18.438 -2.222 4.186 1.00 0.00 C ATOM 147 O GLN A 8 19.109 -3.251 4.146 1.00 0.00 O ATOM 148 CB GLN A 8 17.145 -3.156 6.139 1.00 0.00 C ATOM 149 CG GLN A 8 18.090 -3.517 7.287 1.00 0.00 C ATOM 150 CD GLN A 8 18.018 -5.011 7.608 1.00 0.00 C ATOM 151 OE1 GLN A 8 17.449 -5.432 8.602 1.00 0.00 O ATOM 152 NE2 GLN A 8 18.626 -5.787 6.715 1.00 0.00 N ATOM 0 H GLN A 8 15.755 -1.521 4.514 1.00 0.00 H new ATOM 0 HA GLN A 8 18.236 -1.328 6.121 1.00 0.00 H new ATOM 0 HB2 GLN A 8 16.136 -3.014 6.525 1.00 0.00 H new ATOM 0 HB3 GLN A 8 17.101 -3.980 5.427 1.00 0.00 H new ATOM 0 HG2 GLN A 8 19.112 -3.248 7.020 1.00 0.00 H new ATOM 0 HG3 GLN A 8 17.829 -2.938 8.173 1.00 0.00 H new ATOM 0 HE21 GLN A 8 19.084 -5.370 5.905 1.00 0.00 H new ATOM 0 HE22 GLN A 8 18.634 -6.799 6.841 1.00 0.00 H new ATOM 161 N ASN A 9 18.364 -1.334 3.205 1.00 0.00 N ATOM 162 CA ASN A 9 19.101 -1.525 1.968 1.00 0.00 C ATOM 163 C ASN A 9 20.156 -0.425 1.832 1.00 0.00 C ATOM 164 O ASN A 9 19.845 0.689 1.410 1.00 0.00 O ATOM 165 CB ASN A 9 18.172 -1.441 0.755 1.00 0.00 C ATOM 166 CG ASN A 9 18.025 -2.806 0.081 1.00 0.00 C ATOM 167 OD1 ASN A 9 18.375 -2.999 -1.072 1.00 0.00 O ATOM 168 ND2 ASN A 9 17.490 -3.740 0.862 1.00 0.00 N ATOM 0 H ASN A 9 17.805 -0.481 3.242 1.00 0.00 H new ATOM 0 HA ASN A 9 19.564 -2.511 2.001 1.00 0.00 H new ATOM 0 HB2 ASN A 9 17.193 -1.078 1.067 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.566 -0.719 0.040 1.00 0.00 H new ATOM 0 HD21 ASN A 9 17.351 -4.685 0.505 1.00 0.00 H new ATOM 0 HD22 ASN A 9 17.219 -3.511 1.818 1.00 0.00 H new ATOM 175 N ARG A 10 21.381 -0.775 2.196 1.00 0.00 N ATOM 176 CA ARG A 10 22.482 0.170 2.120 1.00 0.00 C ATOM 177 C ARG A 10 23.819 -0.562 2.266 1.00 0.00 C ATOM 178 O ARG A 10 24.807 -0.187 1.638 1.00 0.00 O ATOM 179 CB ARG A 10 22.370 1.235 3.213 1.00 0.00 C ATOM 180 CG ARG A 10 22.164 0.595 4.586 1.00 0.00 C ATOM 181 CD ARG A 10 20.692 0.246 4.812 1.00 0.00 C ATOM 182 NE ARG A 10 19.833 1.377 4.396 1.00 0.00 N ATOM 183 CZ ARG A 10 19.620 2.481 5.144 1.00 0.00 C ATOM 184 NH1 ARG A 10 20.202 2.611 6.354 1.00 0.00 N ATOM 185 NH2 ARG A 10 18.834 3.430 4.672 1.00 0.00 N ATOM 0 H ARG A 10 21.635 -1.699 2.544 1.00 0.00 H new ATOM 0 HA ARG A 10 22.434 0.658 1.147 1.00 0.00 H new ATOM 0 HB2 ARG A 10 23.273 1.845 3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 10 21.537 1.902 2.991 1.00 0.00 H new ATOM 0 HG2 ARG A 10 22.772 -0.306 4.666 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.503 1.278 5.364 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.431 -0.647 4.245 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.522 0.017 5.864 1.00 0.00 H new ATOM 0 HE ARG A 10 19.373 1.319 3.487 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.808 1.872 6.710 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.036 3.448 6.913 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.399 3.323 3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.662 4.271 5.223 1.00 0.00 H new ATOM 198 N ARG A 11 23.805 -1.592 3.100 1.00 0.00 N ATOM 199 CA ARG A 11 25.003 -2.378 3.336 1.00 0.00 C ATOM 200 C ARG A 11 25.159 -3.447 2.252 1.00 0.00 C ATOM 201 O ARG A 11 25.433 -4.607 2.554 1.00 0.00 O ATOM 202 CB ARG A 11 24.956 -3.056 4.707 1.00 0.00 C ATOM 203 CG ARG A 11 26.363 -3.404 5.196 1.00 0.00 C ATOM 204 CD ARG A 11 26.359 -3.726 6.692 1.00 0.00 C ATOM 205 NE ARG A 11 27.457 -4.665 7.010 1.00 0.00 N ATOM 206 CZ ARG A 11 28.725 -4.286 7.278 1.00 0.00 C ATOM 207 NH1 ARG A 11 29.065 -2.979 7.271 1.00 0.00 N ATOM 208 NH2 ARG A 11 29.627 -5.211 7.549 1.00 0.00 N ATOM 0 H ARG A 11 22.983 -1.900 3.620 1.00 0.00 H new ATOM 0 HA ARG A 11 25.855 -1.699 3.308 1.00 0.00 H new ATOM 0 HB2 ARG A 11 24.470 -2.397 5.426 1.00 0.00 H new ATOM 0 HB3 ARG A 11 24.353 -3.962 4.648 1.00 0.00 H new ATOM 0 HG2 ARG A 11 26.745 -4.258 4.637 1.00 0.00 H new ATOM 0 HG3 ARG A 11 27.036 -2.569 5.002 1.00 0.00 H new ATOM 0 HD2 ARG A 11 26.475 -2.809 7.270 1.00 0.00 H new ATOM 0 HD3 ARG A 11 25.402 -4.163 6.976 1.00 0.00 H new ATOM 0 HE ARG A 11 27.243 -5.662 7.028 1.00 0.00 H new ATOM 0 HH11 ARG A 11 28.362 -2.270 7.062 1.00 0.00 H new ATOM 0 HH12 ARG A 11 30.025 -2.701 7.474 1.00 0.00 H new ATOM 0 HH21 ARG A 11 29.362 -6.196 7.554 1.00 0.00 H new ATOM 0 HH22 ARG A 11 30.589 -4.941 7.753 1.00 0.00 H new ATOM 221 N MET A 12 24.978 -3.016 1.012 1.00 0.00 N ATOM 222 CA MET A 12 25.096 -3.921 -0.119 1.00 0.00 C ATOM 223 C MET A 12 26.205 -3.468 -1.071 1.00 0.00 C ATOM 224 O MET A 12 26.472 -4.125 -2.075 1.00 0.00 O ATOM 225 CB MET A 12 23.765 -3.972 -0.872 1.00 0.00 C ATOM 226 CG MET A 12 23.626 -5.281 -1.652 1.00 0.00 C ATOM 227 SD MET A 12 22.385 -6.315 -0.892 1.00 0.00 S ATOM 228 CE MET A 12 22.919 -7.917 -1.472 1.00 0.00 C ATOM 0 H MET A 12 24.751 -2.053 0.766 1.00 0.00 H new ATOM 0 HA MET A 12 25.349 -4.912 0.257 1.00 0.00 H new ATOM 0 HB2 MET A 12 22.940 -3.876 -0.166 1.00 0.00 H new ATOM 0 HB3 MET A 12 23.698 -3.127 -1.558 1.00 0.00 H new ATOM 0 HG2 MET A 12 23.353 -5.071 -2.686 1.00 0.00 H new ATOM 0 HG3 MET A 12 24.582 -5.804 -1.675 1.00 0.00 H new ATOM 0 HE1 MET A 12 22.248 -8.685 -1.087 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.902 -7.933 -2.562 1.00 0.00 H new ATOM 0 HE3 MET A 12 23.933 -8.112 -1.122 1.00 0.00 H new ATOM 238 N LYS A 13 26.820 -2.348 -0.721 1.00 0.00 N ATOM 239 CA LYS A 13 27.894 -1.799 -1.532 1.00 0.00 C ATOM 240 C LYS A 13 28.510 -0.600 -0.810 1.00 0.00 C ATOM 241 O LYS A 13 28.934 0.363 -1.448 1.00 0.00 O ATOM 242 CB LYS A 13 27.391 -1.478 -2.940 1.00 0.00 C ATOM 243 CG LYS A 13 28.509 -1.643 -3.973 1.00 0.00 C ATOM 244 CD LYS A 13 28.771 -0.329 -4.713 1.00 0.00 C ATOM 245 CE LYS A 13 30.250 -0.192 -5.077 1.00 0.00 C ATOM 246 NZ LYS A 13 31.086 -0.174 -3.856 1.00 0.00 N ATOM 0 H LYS A 13 26.595 -1.806 0.113 1.00 0.00 H new ATOM 0 HA LYS A 13 28.688 -2.535 -1.663 1.00 0.00 H new ATOM 0 HB2 LYS A 13 26.559 -2.136 -3.191 1.00 0.00 H new ATOM 0 HB3 LYS A 13 27.011 -0.457 -2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 13 29.422 -1.973 -3.477 1.00 0.00 H new ATOM 0 HG3 LYS A 13 28.236 -2.419 -4.688 1.00 0.00 H new ATOM 0 HD2 LYS A 13 28.165 -0.290 -5.618 1.00 0.00 H new ATOM 0 HD3 LYS A 13 28.467 0.511 -4.089 1.00 0.00 H new ATOM 0 HE2 LYS A 13 30.551 -1.020 -5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 13 30.407 0.725 -5.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 31.805 0.573 -3.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 30.486 0.013 -3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.555 -1.095 -3.743 1.00 0.00 H new ATOM 259 N TRP A 14 28.541 -0.696 0.511 1.00 0.00 N ATOM 260 CA TRP A 14 29.098 0.370 1.327 1.00 0.00 C ATOM 261 C TRP A 14 28.446 1.685 0.895 1.00 0.00 C ATOM 262 O TRP A 14 28.978 2.762 1.163 1.00 0.00 O ATOM 263 CB TRP A 14 30.624 0.396 1.224 1.00 0.00 C ATOM 264 CG TRP A 14 31.249 -0.955 0.874 1.00 0.00 C ATOM 265 CD1 TRP A 14 32.288 -1.199 0.064 1.00 0.00 C ATOM 266 CD2 TRP A 14 30.830 -2.248 1.360 1.00 0.00 C ATOM 267 NE1 TRP A 14 32.568 -2.549 -0.008 1.00 0.00 N ATOM 268 CE2 TRP A 14 31.652 -3.207 0.805 1.00 0.00 C ATOM 269 CE3 TRP A 14 29.789 -2.595 2.240 1.00 0.00 C ATOM 270 CZ2 TRP A 14 31.520 -4.576 1.068 1.00 0.00 C ATOM 271 CZ3 TRP A 14 29.670 -3.967 2.491 1.00 0.00 C ATOM 272 CH2 TRP A 14 30.491 -4.945 1.942 1.00 0.00 C ATOM 0 H TRP A 14 28.189 -1.496 1.037 1.00 0.00 H new ATOM 0 HA TRP A 14 28.880 0.204 2.382 1.00 0.00 H new ATOM 0 HB2 TRP A 14 30.914 1.125 0.468 1.00 0.00 H new ATOM 0 HB3 TRP A 14 31.036 0.740 2.173 1.00 0.00 H new ATOM 0 HD1 TRP A 14 32.838 -0.435 -0.466 1.00 0.00 H new ATOM 0 HE1 TRP A 14 33.310 -2.984 -0.557 1.00 0.00 H new ATOM 0 HE3 TRP A 14 29.134 -1.862 2.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 32.177 -5.308 0.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 28.884 -4.288 3.159 1.00 0.00 H new ATOM 0 HH2 TRP A 14 30.336 -5.985 2.189 1.00 0.00 H new ATOM 283 N LYS A 15 27.305 1.555 0.235 1.00 0.00 N ATOM 284 CA LYS A 15 26.575 2.720 -0.235 1.00 0.00 C ATOM 285 C LYS A 15 25.590 2.293 -1.325 1.00 0.00 C ATOM 286 O LYS A 15 25.688 2.742 -2.467 1.00 0.00 O ATOM 287 CB LYS A 15 27.545 3.817 -0.679 1.00 0.00 C ATOM 288 CG LYS A 15 27.688 4.891 0.401 1.00 0.00 C ATOM 289 CD LYS A 15 29.093 5.497 0.388 1.00 0.00 C ATOM 290 CE LYS A 15 29.255 6.482 -0.772 1.00 0.00 C ATOM 291 NZ LYS A 15 30.678 6.583 -1.171 1.00 0.00 N ATOM 0 H LYS A 15 26.868 0.660 0.014 1.00 0.00 H new ATOM 0 HA LYS A 15 25.988 3.154 0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 15 28.520 3.380 -0.894 1.00 0.00 H new ATOM 0 HB3 LYS A 15 27.188 4.271 -1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 15 26.948 5.675 0.240 1.00 0.00 H new ATOM 0 HG3 LYS A 15 27.484 4.457 1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 15 29.281 6.008 1.332 1.00 0.00 H new ATOM 0 HD3 LYS A 15 29.835 4.703 0.302 1.00 0.00 H new ATOM 0 HE2 LYS A 15 28.655 6.155 -1.621 1.00 0.00 H new ATOM 0 HE3 LYS A 15 28.883 7.463 -0.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 30.771 7.255 -1.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 31.242 6.916 -0.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 31.022 5.648 -1.471 1.00 0.00 H new ATOM 304 N LYS A 16 24.662 1.431 -0.934 1.00 0.00 N ATOM 305 CA LYS A 16 23.659 0.939 -1.864 1.00 0.00 C ATOM 306 C LYS A 16 22.533 1.968 -1.983 1.00 0.00 C ATOM 307 O LYS A 16 21.360 1.626 -1.843 1.00 0.00 O ATOM 308 CB LYS A 16 23.180 -0.453 -1.447 1.00 0.00 C ATOM 309 CG LYS A 16 22.443 -1.145 -2.595 1.00 0.00 C ATOM 310 CD LYS A 16 23.400 -1.470 -3.744 1.00 0.00 C ATOM 311 CE LYS A 16 22.858 -0.942 -5.074 1.00 0.00 C ATOM 312 NZ LYS A 16 22.997 -1.965 -6.134 1.00 0.00 N ATOM 0 H LYS A 16 24.584 1.061 0.013 1.00 0.00 H new ATOM 0 HA LYS A 16 24.087 0.818 -2.859 1.00 0.00 H new ATOM 0 HB2 LYS A 16 24.033 -1.058 -1.140 1.00 0.00 H new ATOM 0 HB3 LYS A 16 22.520 -0.371 -0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 16 21.979 -2.062 -2.233 1.00 0.00 H new ATOM 0 HG3 LYS A 16 21.640 -0.502 -2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.377 -1.029 -3.544 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.544 -2.549 -3.808 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.809 -0.666 -4.962 1.00 0.00 H new ATOM 0 HE3 LYS A 16 23.397 -0.038 -5.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 22.624 -1.590 -7.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 24.001 -2.209 -6.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 22.463 -2.817 -5.867 1.00 0.00 H new ATOM 325 N ARG A 17 22.928 3.205 -2.241 1.00 0.00 N ATOM 326 CA ARG A 17 21.967 4.285 -2.381 1.00 0.00 C ATOM 327 C ARG A 17 22.688 5.632 -2.461 1.00 0.00 C ATOM 328 O ARG A 17 22.431 6.425 -3.365 1.00 0.00 O ATOM 329 CB ARG A 17 20.989 4.307 -1.204 1.00 0.00 C ATOM 330 CG ARG A 17 21.733 4.201 0.129 1.00 0.00 C ATOM 331 CD ARG A 17 21.909 5.577 0.772 1.00 0.00 C ATOM 332 NE ARG A 17 23.192 5.634 1.506 1.00 0.00 N ATOM 333 CZ ARG A 17 23.409 5.038 2.698 1.00 0.00 C ATOM 334 NH1 ARG A 17 22.426 4.335 3.301 1.00 0.00 N ATOM 335 NH2 ARG A 17 24.596 5.153 3.265 1.00 0.00 N ATOM 0 H ARG A 17 23.902 3.484 -2.357 1.00 0.00 H new ATOM 0 HA ARG A 17 21.408 4.114 -3.301 1.00 0.00 H new ATOM 0 HB2 ARG A 17 20.407 5.228 -1.227 1.00 0.00 H new ATOM 0 HB3 ARG A 17 20.283 3.482 -1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 17 21.182 3.548 0.806 1.00 0.00 H new ATOM 0 HG3 ARG A 17 22.709 3.743 -0.031 1.00 0.00 H new ATOM 0 HD2 ARG A 17 21.885 6.351 0.005 1.00 0.00 H new ATOM 0 HD3 ARG A 17 21.082 5.777 1.453 1.00 0.00 H new ATOM 0 HE ARG A 17 23.961 6.156 1.085 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.512 4.251 2.856 1.00 0.00 H new ATOM 0 HH12 ARG A 17 22.598 3.888 4.201 1.00 0.00 H new ATOM 0 HH21 ARG A 17 25.333 5.686 2.803 1.00 0.00 H new ATOM 0 HH22 ARG A 17 24.776 4.709 4.165 1.00 0.00 H new ATOM 348 N VAL A 18 23.577 5.849 -1.502 1.00 0.00 N ATOM 349 CA VAL A 18 24.338 7.086 -1.454 1.00 0.00 C ATOM 350 C VAL A 18 23.502 8.218 -2.053 1.00 0.00 C ATOM 351 O VAL A 18 23.642 8.541 -3.232 1.00 0.00 O ATOM 352 CB VAL A 18 25.685 6.900 -2.156 1.00 0.00 C ATOM 353 CG1 VAL A 18 25.494 6.701 -3.661 1.00 0.00 C ATOM 354 CG2 VAL A 18 26.617 8.080 -1.873 1.00 0.00 C ATOM 0 H VAL A 18 23.787 5.189 -0.753 1.00 0.00 H new ATOM 0 HA VAL A 18 24.560 7.358 -0.422 1.00 0.00 H new ATOM 0 HB VAL A 18 26.152 6.000 -1.755 1.00 0.00 H new ATOM 0 HG11 VAL A 18 26.466 6.571 -4.137 1.00 0.00 H new ATOM 0 HG12 VAL A 18 24.883 5.816 -3.836 1.00 0.00 H new ATOM 0 HG13 VAL A 18 24.997 7.574 -4.083 1.00 0.00 H new ATOM 0 HG21 VAL A 18 27.567 7.923 -2.383 1.00 0.00 H new ATOM 0 HG22 VAL A 18 26.159 9.001 -2.234 1.00 0.00 H new ATOM 0 HG23 VAL A 18 26.790 8.158 -0.800 1.00 0.00 H new ATOM 364 N PHE A 19 22.649 8.790 -1.215 1.00 0.00 N ATOM 365 CA PHE A 19 21.790 9.878 -1.648 1.00 0.00 C ATOM 366 C PHE A 19 21.506 9.789 -3.149 1.00 0.00 C ATOM 367 O PHE A 19 21.337 10.810 -3.814 1.00 0.00 O ATOM 368 CB PHE A 19 22.540 11.181 -1.360 1.00 0.00 C ATOM 369 CG PHE A 19 23.035 11.307 0.082 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.160 11.607 1.079 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.352 11.118 0.368 1.00 0.00 C ATOM 372 CE1 PHE A 19 22.621 11.724 2.417 1.00 0.00 C ATOM 373 CE2 PHE A 19 24.813 11.234 1.706 1.00 0.00 C ATOM 374 CZ PHE A 19 23.937 11.536 2.702 1.00 0.00 C ATOM 0 H PHE A 19 22.535 8.520 -0.238 1.00 0.00 H new ATOM 0 HA PHE A 19 20.837 9.831 -1.122 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.393 11.254 -2.034 1.00 0.00 H new ATOM 0 HB3 PHE A 19 21.885 12.023 -1.583 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.114 11.756 0.853 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.047 10.880 -0.423 1.00 0.00 H new ATOM 0 HE1 PHE A 19 21.926 11.962 3.209 1.00 0.00 H new ATOM 0 HE2 PHE A 19 25.858 11.083 1.933 1.00 0.00 H new ATOM 0 HZ PHE A 19 24.287 11.626 3.720 1.00 0.00 H new ATOM 384 N ASN A 20 21.463 8.559 -3.638 1.00 0.00 N ATOM 385 CA ASN A 20 21.203 8.323 -5.049 1.00 0.00 C ATOM 386 C ASN A 20 19.772 7.808 -5.219 1.00 0.00 C ATOM 387 O ASN A 20 18.992 8.373 -5.983 1.00 0.00 O ATOM 388 CB ASN A 20 22.156 7.269 -5.616 1.00 0.00 C ATOM 389 CG ASN A 20 22.351 7.460 -7.121 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.726 8.297 -7.754 1.00 0.00 O ATOM 391 ND2 ASN A 20 23.249 6.640 -7.659 1.00 0.00 N ATOM 0 H ASN A 20 21.604 7.715 -3.083 1.00 0.00 H new ATOM 0 HA ASN A 20 21.348 9.263 -5.581 1.00 0.00 H new ATOM 0 HB2 ASN A 20 23.119 7.334 -5.110 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.760 6.273 -5.420 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.450 6.689 -8.658 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.737 5.963 -7.073 1.00 0.00 H new ATOM 398 N ASP A 21 19.471 6.740 -4.494 1.00 0.00 N ATOM 399 CA ASP A 21 18.147 6.143 -4.556 1.00 0.00 C ATOM 400 C ASP A 21 17.320 6.624 -3.363 1.00 0.00 C ATOM 401 O ASP A 21 16.092 6.642 -3.423 1.00 0.00 O ATOM 402 CB ASP A 21 18.230 4.617 -4.490 1.00 0.00 C ATOM 403 CG ASP A 21 18.777 4.054 -3.176 1.00 0.00 C ATOM 404 OD1 ASP A 21 18.505 4.588 -2.091 1.00 0.00 O ATOM 405 OD2 ASP A 21 19.522 3.009 -3.299 1.00 0.00 O ATOM 0 H ASP A 21 20.121 6.273 -3.861 1.00 0.00 H new ATOM 0 HA ASP A 21 17.685 6.439 -5.498 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.234 4.207 -4.657 1.00 0.00 H new ATOM 0 HB3 ASP A 21 18.860 4.267 -5.308 1.00 0.00 H new ATOM 411 N ALA A 22 18.026 7.001 -2.307 1.00 0.00 N ATOM 412 CA ALA A 22 17.370 7.481 -1.101 1.00 0.00 C ATOM 413 C ALA A 22 16.883 8.913 -1.327 1.00 0.00 C ATOM 414 O ALA A 22 16.020 9.401 -0.599 1.00 0.00 O ATOM 415 CB ALA A 22 18.335 7.372 0.081 1.00 0.00 C ATOM 0 H ALA A 22 19.045 6.984 -2.261 1.00 0.00 H new ATOM 0 HA ALA A 22 16.498 6.870 -0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.844 7.732 0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.628 6.331 0.217 1.00 0.00 H new ATOM 0 HB3 ALA A 22 19.221 7.976 -0.116 1.00 0.00 H new ATOM 421 N ARG A 23 17.458 9.548 -2.339 1.00 0.00 N ATOM 422 CA ARG A 23 17.092 10.914 -2.669 1.00 0.00 C ATOM 423 C ARG A 23 16.019 10.928 -3.759 1.00 0.00 C ATOM 424 O ARG A 23 16.105 11.703 -4.710 1.00 0.00 O ATOM 425 CB ARG A 23 18.308 11.708 -3.151 1.00 0.00 C ATOM 426 CG ARG A 23 17.962 13.189 -3.328 1.00 0.00 C ATOM 427 CD ARG A 23 18.415 13.697 -4.698 1.00 0.00 C ATOM 428 NE ARG A 23 18.437 15.177 -4.706 1.00 0.00 N ATOM 429 CZ ARG A 23 17.372 15.948 -5.012 1.00 0.00 C ATOM 430 NH1 ARG A 23 16.189 15.384 -5.337 1.00 0.00 N ATOM 431 NH2 ARG A 23 17.504 17.261 -4.987 1.00 0.00 N ATOM 0 H ARG A 23 18.174 9.141 -2.940 1.00 0.00 H new ATOM 0 HA ARG A 23 16.702 11.380 -1.764 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.122 11.604 -2.434 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.663 11.298 -4.097 1.00 0.00 H new ATOM 0 HG2 ARG A 23 16.887 13.330 -3.221 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.440 13.774 -2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.407 13.309 -4.929 1.00 0.00 H new ATOM 0 HD3 ARG A 23 17.741 13.331 -5.472 1.00 0.00 H new ATOM 0 HE ARG A 23 19.312 15.643 -4.465 1.00 0.00 H new ATOM 0 HH11 ARG A 23 16.095 14.368 -5.353 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.389 15.974 -5.567 1.00 0.00 H new ATOM 0 HH21 ARG A 23 18.401 17.679 -4.739 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.709 17.858 -5.216 1.00 0.00 H new ATOM 444 N ASP A 24 15.031 10.062 -3.583 1.00 0.00 N ATOM 445 CA ASP A 24 13.942 9.965 -4.540 1.00 0.00 C ATOM 446 C ASP A 24 12.624 10.306 -3.841 1.00 0.00 C ATOM 447 O ASP A 24 12.046 11.365 -4.081 1.00 0.00 O ATOM 448 CB ASP A 24 13.826 8.546 -5.101 1.00 0.00 C ATOM 449 CG ASP A 24 14.630 8.288 -6.377 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.541 7.447 -6.399 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.284 9.004 -7.392 1.00 0.00 O ATOM 0 H ASP A 24 14.962 9.422 -2.792 1.00 0.00 H new ATOM 0 HA ASP A 24 14.146 10.659 -5.355 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.151 7.841 -4.336 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.776 8.336 -5.302 1.00 0.00 H new ATOM 457 N ILE A 25 12.186 9.388 -2.991 1.00 0.00 N ATOM 458 CA ILE A 25 10.947 9.578 -2.256 1.00 0.00 C ATOM 459 C ILE A 25 10.961 8.697 -1.006 1.00 0.00 C ATOM 460 O ILE A 25 10.925 9.203 0.115 1.00 0.00 O ATOM 461 CB ILE A 25 9.742 9.335 -3.168 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.461 10.558 -4.042 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.516 8.918 -2.353 1.00 0.00 C ATOM 464 CD1 ILE A 25 10.057 10.382 -5.440 1.00 0.00 C ATOM 0 H ILE A 25 12.668 8.510 -2.795 1.00 0.00 H new ATOM 0 HA ILE A 25 10.858 10.610 -1.917 1.00 0.00 H new ATOM 0 HB ILE A 25 9.980 8.509 -3.838 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.385 10.715 -4.119 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.880 11.448 -3.573 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.673 8.751 -3.023 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.735 7.999 -1.810 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.265 9.707 -1.644 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.843 11.266 -6.041 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.136 10.250 -5.361 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.617 9.505 -5.915 1.00 0.00 H new ATOM 476 N ILE A 26 11.012 7.394 -1.239 1.00 0.00 N ATOM 477 CA ILE A 26 11.032 6.438 -0.146 1.00 0.00 C ATOM 478 C ILE A 26 11.713 5.149 -0.612 1.00 0.00 C ATOM 479 O ILE A 26 11.293 4.053 -0.246 1.00 0.00 O ATOM 480 CB ILE A 26 9.620 6.223 0.402 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.197 7.386 1.303 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.509 4.875 1.118 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.222 8.314 0.577 1.00 0.00 C ATOM 0 H ILE A 26 11.040 6.978 -2.170 1.00 0.00 H new ATOM 0 HA ILE A 26 11.618 6.825 0.687 1.00 0.00 H new ATOM 0 HB ILE A 26 8.928 6.200 -0.440 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.730 6.998 2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.077 7.949 1.614 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.495 4.747 1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.738 4.071 0.418 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.214 4.845 1.949 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.937 9.132 1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.701 8.719 -0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.333 7.754 0.289 1.00 0.00 H new ATOM 495 N GLN A 27 12.754 5.324 -1.412 1.00 0.00 N ATOM 496 CA GLN A 27 13.498 4.190 -1.932 1.00 0.00 C ATOM 497 C GLN A 27 12.543 3.051 -2.295 1.00 0.00 C ATOM 498 O GLN A 27 12.883 1.879 -2.142 1.00 0.00 O ATOM 499 CB GLN A 27 14.554 3.721 -0.929 1.00 0.00 C ATOM 500 CG GLN A 27 15.136 2.366 -1.338 1.00 0.00 C ATOM 501 CD GLN A 27 16.621 2.275 -0.977 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.245 3.238 -0.564 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.148 1.067 -1.156 1.00 0.00 N ATOM 0 H GLN A 27 13.100 6.235 -1.713 1.00 0.00 H new ATOM 0 HA GLN A 27 14.018 4.505 -2.837 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.353 4.460 -0.865 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.110 3.645 0.063 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.588 1.566 -0.841 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.009 2.221 -2.411 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.568 0.304 -1.505 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.132 0.903 -0.944 1.00 0.00 H new ATOM 512 N ARG A 28 11.367 3.436 -2.769 1.00 0.00 N ATOM 513 CA ARG A 28 10.361 2.461 -3.155 1.00 0.00 C ATOM 514 C ARG A 28 9.286 3.123 -4.019 1.00 0.00 C ATOM 515 O ARG A 28 9.371 3.103 -5.247 1.00 0.00 O ATOM 516 CB ARG A 28 9.701 1.834 -1.926 1.00 0.00 C ATOM 517 CG ARG A 28 8.273 1.385 -2.239 1.00 0.00 C ATOM 518 CD ARG A 28 7.946 0.065 -1.537 1.00 0.00 C ATOM 519 NE ARG A 28 6.571 -0.362 -1.877 1.00 0.00 N ATOM 520 CZ ARG A 28 5.810 -1.158 -1.095 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.285 -1.619 0.081 1.00 0.00 N ATOM 522 NH2 ARG A 28 4.594 -1.478 -1.498 1.00 0.00 N ATOM 0 H ARG A 28 11.088 4.409 -2.894 1.00 0.00 H new ATOM 0 HA ARG A 28 10.860 1.677 -3.725 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.289 0.980 -1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.688 2.555 -1.108 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.569 2.154 -1.922 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.153 1.268 -3.316 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.659 -0.703 -1.838 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.042 0.184 -0.458 1.00 0.00 H new ATOM 0 HE ARG A 28 6.173 -0.035 -2.757 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.225 -1.367 0.385 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.704 -2.220 0.666 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.242 -1.125 -2.388 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.006 -2.078 -0.919 1.00 0.00 H new ATOM 535 N MET A 29 8.298 3.695 -3.346 1.00 0.00 N ATOM 536 CA MET A 29 7.208 4.361 -4.037 1.00 0.00 C ATOM 537 C MET A 29 7.734 5.231 -5.181 1.00 0.00 C ATOM 538 O MET A 29 6.967 5.669 -6.036 1.00 0.00 O ATOM 539 CB MET A 29 6.432 5.232 -3.048 1.00 0.00 C ATOM 540 CG MET A 29 7.337 5.706 -1.908 1.00 0.00 C ATOM 541 SD MET A 29 6.874 4.899 -0.384 1.00 0.00 S ATOM 542 CE MET A 29 5.367 5.781 -0.013 1.00 0.00 C ATOM 0 H MET A 29 8.230 3.711 -2.328 1.00 0.00 H new ATOM 0 HA MET A 29 6.551 3.600 -4.457 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.014 6.094 -3.568 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.593 4.667 -2.641 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.378 5.486 -2.144 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.257 6.787 -1.795 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.289 5.932 1.064 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.379 6.749 -0.515 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.512 5.202 -0.361 1.00 0.00 H new ATOM 552 N HIS A 30 9.040 5.457 -5.156 1.00 0.00 N ATOM 553 CA HIS A 30 9.678 6.268 -6.180 1.00 0.00 C ATOM 554 C HIS A 30 9.692 5.503 -7.505 1.00 0.00 C ATOM 555 O HIS A 30 9.754 6.108 -8.575 1.00 0.00 O ATOM 556 CB HIS A 30 11.073 6.708 -5.733 1.00 0.00 C ATOM 557 CG HIS A 30 12.113 5.616 -5.805 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.645 5.012 -4.679 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.713 5.027 -6.878 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.525 4.101 -5.069 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.567 4.112 -6.432 1.00 0.00 N ATOM 0 H HIS A 30 9.673 5.093 -4.444 1.00 0.00 H new ATOM 0 HA HIS A 30 9.105 7.182 -6.335 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.395 7.544 -6.353 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.016 7.075 -4.708 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.526 5.264 -7.915 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.107 3.462 -4.421 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.157 3.516 -7.013 1.00 0.00 H new ATOM 569 N LEU A 31 9.634 4.185 -7.391 1.00 0.00 N ATOM 570 CA LEU A 31 9.641 3.330 -8.566 1.00 0.00 C ATOM 571 C LEU A 31 8.472 3.714 -9.476 1.00 0.00 C ATOM 572 O LEU A 31 7.920 4.807 -9.356 1.00 0.00 O ATOM 573 CB LEU A 31 9.643 1.857 -8.158 1.00 0.00 C ATOM 574 CG LEU A 31 8.273 1.234 -7.881 1.00 0.00 C ATOM 575 CD1 LEU A 31 8.389 -0.276 -7.668 1.00 0.00 C ATOM 576 CD2 LEU A 31 7.584 1.928 -6.704 1.00 0.00 C ATOM 0 H LEU A 31 9.582 3.687 -6.502 1.00 0.00 H new ATOM 0 HA LEU A 31 10.556 3.478 -9.139 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.128 1.283 -8.948 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.256 1.750 -7.263 1.00 0.00 H new ATOM 0 HG LEU A 31 7.645 1.387 -8.758 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.401 -0.693 -7.473 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.808 -0.738 -8.562 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.041 -0.474 -6.817 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.612 1.467 -6.528 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.201 1.828 -5.811 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.447 2.985 -6.934 1.00 0.00 H new ATOM 588 N ARG A 32 8.130 2.794 -10.366 1.00 0.00 N ATOM 589 CA ARG A 32 7.037 3.023 -11.296 1.00 0.00 C ATOM 590 C ARG A 32 6.844 1.802 -12.198 1.00 0.00 C ATOM 591 O ARG A 32 6.202 1.893 -13.244 1.00 0.00 O ATOM 592 CB ARG A 32 7.302 4.253 -12.166 1.00 0.00 C ATOM 593 CG ARG A 32 6.036 4.681 -12.911 1.00 0.00 C ATOM 594 CD ARG A 32 5.425 5.935 -12.280 1.00 0.00 C ATOM 595 NE ARG A 32 6.212 7.128 -12.664 1.00 0.00 N ATOM 596 CZ ARG A 32 6.181 8.301 -11.996 1.00 0.00 C ATOM 597 NH1 ARG A 32 5.402 8.449 -10.904 1.00 0.00 N ATOM 598 NH2 ARG A 32 6.924 9.304 -12.428 1.00 0.00 N ATOM 0 H ARG A 32 8.590 1.889 -10.463 1.00 0.00 H new ATOM 0 HA ARG A 32 6.134 3.194 -10.710 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.657 5.074 -11.543 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.093 4.032 -12.883 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.273 4.875 -13.957 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.308 3.870 -12.894 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.391 6.050 -12.607 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.407 5.835 -11.195 1.00 0.00 H new ATOM 0 HE ARG A 32 6.815 7.060 -13.484 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.830 7.671 -10.576 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.385 9.339 -10.406 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.510 9.186 -13.255 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.912 10.197 -11.935 1.00 0.00 H new ATOM 611 N GLN A 33 7.411 0.688 -11.761 1.00 0.00 N ATOM 612 CA GLN A 33 7.309 -0.550 -12.515 1.00 0.00 C ATOM 613 C GLN A 33 5.881 -0.743 -13.028 1.00 0.00 C ATOM 614 O GLN A 33 5.653 -1.492 -13.977 1.00 0.00 O ATOM 615 CB GLN A 33 7.754 -1.745 -11.671 1.00 0.00 C ATOM 616 CG GLN A 33 6.577 -2.332 -10.888 1.00 0.00 C ATOM 617 CD GLN A 33 6.504 -1.737 -9.480 1.00 0.00 C ATOM 618 OE1 GLN A 33 6.385 -0.412 -9.459 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 6.550 -2.434 -8.481 1.00 0.00 N flip ATOM 0 H GLN A 33 7.943 0.616 -10.894 1.00 0.00 H new ATOM 0 HA GLN A 33 7.977 -0.485 -13.374 1.00 0.00 H new ATOM 0 HB2 GLN A 33 8.184 -2.511 -12.317 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.537 -1.435 -10.979 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.646 -2.133 -11.420 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.682 -3.415 -10.824 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.642 -3.446 -8.569 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.496 -2.005 -7.557 1.00 0.00 H new ATOM 628 N TYR A 34 4.954 -0.053 -12.378 1.00 0.00 N ATOM 629 CA TYR A 34 3.554 -0.139 -12.757 1.00 0.00 C ATOM 630 C TYR A 34 3.342 0.355 -14.190 1.00 0.00 C ATOM 631 O TYR A 34 2.276 0.152 -14.769 1.00 0.00 O ATOM 632 CB TYR A 34 2.800 0.782 -11.796 1.00 0.00 C ATOM 633 CG TYR A 34 2.251 0.072 -10.557 1.00 0.00 C ATOM 634 CD1 TYR A 34 1.298 -0.916 -10.693 1.00 0.00 C ATOM 635 CD2 TYR A 34 2.709 0.421 -9.303 1.00 0.00 C ATOM 636 CE1 TYR A 34 0.781 -1.584 -9.527 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.192 -0.247 -8.136 1.00 0.00 C ATOM 638 CZ TYR A 34 1.253 -1.216 -8.306 1.00 0.00 C ATOM 639 OH TYR A 34 0.765 -1.847 -7.204 1.00 0.00 O ATOM 0 H TYR A 34 5.146 0.568 -11.592 1.00 0.00 H new ATOM 0 HA TYR A 34 3.206 -1.171 -12.707 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.467 1.583 -11.478 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.973 1.250 -12.331 1.00 0.00 H new ATOM 0 HD1 TYR A 34 0.939 -1.189 -11.675 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.455 1.195 -9.196 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.035 -2.360 -9.620 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.542 0.016 -7.149 1.00 0.00 H new ATOM 0 HH TYR A 34 1.193 -1.482 -6.402 1.00 0.00 H new ATOM 649 N GLU A 35 4.374 0.995 -14.720 1.00 0.00 N ATOM 650 CA GLU A 35 4.315 1.520 -16.073 1.00 0.00 C ATOM 651 C GLU A 35 4.512 0.393 -17.089 1.00 0.00 C ATOM 652 O GLU A 35 4.978 -0.690 -16.737 1.00 0.00 O ATOM 653 CB GLU A 35 5.348 2.630 -16.277 1.00 0.00 C ATOM 654 CG GLU A 35 4.699 3.882 -16.869 1.00 0.00 C ATOM 655 CD GLU A 35 5.724 5.006 -17.033 1.00 0.00 C ATOM 656 OE1 GLU A 35 5.599 6.059 -16.390 1.00 0.00 O ATOM 657 OE2 GLU A 35 6.679 4.755 -17.863 1.00 0.00 O ATOM 0 H GLU A 35 5.256 1.162 -14.236 1.00 0.00 H new ATOM 0 HA GLU A 35 3.328 1.955 -16.230 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.816 2.875 -15.324 1.00 0.00 H new ATOM 0 HB3 GLU A 35 6.139 2.278 -16.940 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.257 3.644 -17.837 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.888 4.216 -16.222 1.00 0.00 H new ATOM 665 N LEU A 36 4.147 0.686 -18.329 1.00 0.00 N ATOM 666 CA LEU A 36 4.279 -0.289 -19.398 1.00 0.00 C ATOM 667 C LEU A 36 3.182 -1.346 -19.255 1.00 0.00 C ATOM 668 O LEU A 36 2.607 -1.787 -20.249 1.00 0.00 O ATOM 669 CB LEU A 36 5.693 -0.871 -19.421 1.00 0.00 C ATOM 670 CG LEU A 36 5.801 -2.363 -19.743 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.503 -3.213 -18.506 1.00 0.00 C ATOM 672 CD2 LEU A 36 4.901 -2.734 -20.924 1.00 0.00 C ATOM 0 H LEU A 36 3.760 1.585 -18.617 1.00 0.00 H new ATOM 0 HA LEU A 36 4.140 0.188 -20.368 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.280 -0.318 -20.155 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.152 -0.696 -18.448 1.00 0.00 H new ATOM 0 HG LEU A 36 6.828 -2.576 -20.040 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.586 -4.269 -18.762 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.217 -2.973 -17.719 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.492 -3.003 -18.155 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.996 -3.800 -21.133 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.864 -2.503 -20.678 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.201 -2.164 -21.803 1.00 0.00 H new ATOM 684 N LEU A 37 2.924 -1.722 -18.010 1.00 0.00 N ATOM 685 CA LEU A 37 1.906 -2.718 -17.725 1.00 0.00 C ATOM 686 C LEU A 37 0.660 -2.422 -18.561 1.00 0.00 C ATOM 687 O LEU A 37 -0.415 -2.178 -18.014 1.00 0.00 O ATOM 688 CB LEU A 37 1.635 -2.793 -16.222 1.00 0.00 C ATOM 689 CG LEU A 37 2.020 -4.104 -15.535 1.00 0.00 C ATOM 690 CD1 LEU A 37 1.681 -4.062 -14.043 1.00 0.00 C ATOM 691 CD2 LEU A 37 1.375 -5.301 -16.236 1.00 0.00 C ATOM 0 H LEU A 37 3.403 -1.354 -17.188 1.00 0.00 H new ATOM 0 HA LEU A 37 2.254 -3.710 -18.012 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.173 -1.979 -15.735 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.572 -2.617 -16.056 1.00 0.00 H new ATOM 0 HG LEU A 37 3.100 -4.227 -15.616 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.965 -5.006 -13.579 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.226 -3.246 -13.569 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.610 -3.904 -13.918 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.665 -6.220 -15.727 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.290 -5.198 -16.208 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.709 -5.339 -17.273 1.00 0.00 H new TER 703 LEU A 37