USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 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 19 ASN : amide:sc= -0.233 K(o=-3.1,f=-5.2!) USER MOD Set 1.2: A 23 GLN : amide:sc= -2.86 K(o=-3.1,f=-7.3!) USER MOD Set 2.1: A 4 ASN : amide:sc= -1.52 K(o=-4.1,f=-8.7!) USER MOD Set 2.2: A 9 HIS : no HE2:sc= -2.54 K(o=-4.1,f=-5.3!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -143:sc= -0.51 (180deg=-1.74!) USER MOD Single : A 7 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.018) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.849 K(o=-0.85,f=-2!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.831 K(o=-0.83,f=-2.1) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 98:sc= 0.00205 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 156:sc= -0.0592 (180deg=-0.368) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -29.918 11.382 14.661 1.00 0.00 N ATOM 2 CA ALA A 1 -29.217 10.675 13.558 1.00 0.00 C ATOM 3 C ALA A 1 -29.514 11.327 12.212 1.00 0.00 C ATOM 4 O ALA A 1 -30.429 10.915 11.500 1.00 0.00 O ATOM 5 CB ALA A 1 -29.620 9.208 13.532 1.00 0.00 C ATOM 0 H1 ALA A 1 -29.699 10.918 15.566 1.00 0.00 H new ATOM 0 H2 ALA A 1 -29.602 12.372 14.694 1.00 0.00 H new ATOM 0 H3 ALA A 1 -30.944 11.351 14.496 1.00 0.00 H new ATOM 0 HA ALA A 1 -28.144 10.745 13.739 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -29.099 8.702 12.719 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -29.354 8.741 14.480 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -30.696 9.129 13.378 1.00 0.00 H new ATOM 13 N ILE A 2 -28.734 12.348 11.868 1.00 0.00 N ATOM 14 CA ILE A 2 -28.913 13.057 10.607 1.00 0.00 C ATOM 15 C ILE A 2 -27.724 12.836 9.677 1.00 0.00 C ATOM 16 O ILE A 2 -26.630 12.493 10.125 1.00 0.00 O ATOM 17 CB ILE A 2 -29.098 14.569 10.830 1.00 0.00 C ATOM 18 CG1 ILE A 2 -30.148 14.824 11.914 1.00 0.00 C ATOM 19 CG2 ILE A 2 -29.494 15.253 9.530 1.00 0.00 C ATOM 20 CD1 ILE A 2 -31.532 14.345 11.539 1.00 0.00 C ATOM 0 H ILE A 2 -27.972 12.702 12.446 1.00 0.00 H new ATOM 0 HA ILE A 2 -29.814 12.653 10.146 1.00 0.00 H new ATOM 0 HB ILE A 2 -28.149 14.989 11.164 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -29.837 14.328 12.833 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -30.187 15.892 12.126 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -29.621 16.321 9.705 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -28.714 15.097 8.785 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -30.431 14.831 9.168 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -32.224 14.558 12.354 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -31.863 14.860 10.637 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -31.508 13.271 11.355 1.00 0.00 H new ATOM 32 N GLY A 3 -27.948 13.036 8.384 1.00 0.00 N ATOM 33 CA GLY A 3 -26.887 12.856 7.410 1.00 0.00 C ATOM 34 C GLY A 3 -26.672 14.087 6.551 1.00 0.00 C ATOM 35 O GLY A 3 -25.649 14.762 6.668 1.00 0.00 O ATOM 0 H GLY A 3 -28.846 13.320 7.992 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -25.960 12.612 7.929 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -27.126 12.007 6.769 1.00 0.00 H new ATOM 39 N ASN A 4 -27.636 14.378 5.684 1.00 0.00 N ATOM 40 CA ASN A 4 -27.547 15.536 4.800 1.00 0.00 C ATOM 41 C ASN A 4 -28.720 16.491 5.013 1.00 0.00 C ATOM 42 O ASN A 4 -28.699 17.626 4.537 1.00 0.00 O ATOM 43 CB ASN A 4 -27.506 15.082 3.338 1.00 0.00 C ATOM 44 CG ASN A 4 -26.095 14.812 2.855 1.00 0.00 C ATOM 45 OD1 ASN A 4 -25.567 13.714 3.026 1.00 0.00 O ATOM 46 ND2 ASN A 4 -25.476 15.818 2.247 1.00 0.00 N ATOM 0 H ASN A 4 -28.488 13.828 5.574 1.00 0.00 H new ATOM 0 HA ASN A 4 -26.627 16.069 5.040 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -28.105 14.178 3.224 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -27.962 15.848 2.710 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -24.524 15.696 1.900 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -25.952 16.712 2.127 1.00 0.00 H new ATOM 53 N MET A 5 -29.746 16.026 5.723 1.00 0.00 N ATOM 54 CA MET A 5 -30.922 16.828 5.990 1.00 0.00 C ATOM 55 C MET A 5 -30.555 18.131 6.703 1.00 0.00 C ATOM 56 O MET A 5 -29.398 18.547 6.697 1.00 0.00 O ATOM 57 CB MET A 5 -31.919 16.023 6.827 1.00 0.00 C ATOM 58 CG MET A 5 -33.306 15.940 6.208 1.00 0.00 C ATOM 59 SD MET A 5 -34.564 16.775 7.195 1.00 0.00 S ATOM 60 CE MET A 5 -34.741 18.310 6.289 1.00 0.00 C ATOM 0 H MET A 5 -29.779 15.089 6.124 1.00 0.00 H new ATOM 0 HA MET A 5 -31.382 17.090 5.037 1.00 0.00 H new ATOM 0 HB2 MET A 5 -31.532 15.014 6.967 1.00 0.00 H new ATOM 0 HB3 MET A 5 -31.998 16.474 7.816 1.00 0.00 H new ATOM 0 HG2 MET A 5 -33.281 16.381 5.211 1.00 0.00 H new ATOM 0 HG3 MET A 5 -33.582 14.893 6.086 1.00 0.00 H new ATOM 0 HE1 MET A 5 -34.901 19.130 6.990 1.00 0.00 H new ATOM 0 HE2 MET A 5 -33.836 18.498 5.711 1.00 0.00 H new ATOM 0 HE3 MET A 5 -35.594 18.238 5.614 1.00 0.00 H new ATOM 70 N GLU A 6 -31.552 18.769 7.315 1.00 0.00 N ATOM 71 CA GLU A 6 -31.343 20.023 8.032 1.00 0.00 C ATOM 72 C GLU A 6 -30.953 21.142 7.072 1.00 0.00 C ATOM 73 O GLU A 6 -31.756 22.030 6.781 1.00 0.00 O ATOM 74 CB GLU A 6 -30.265 19.854 9.107 1.00 0.00 C ATOM 75 CG GLU A 6 -29.975 21.125 9.886 1.00 0.00 C ATOM 76 CD GLU A 6 -28.657 21.063 10.635 1.00 0.00 C ATOM 77 OE1 GLU A 6 -27.646 20.660 10.023 1.00 0.00 O ATOM 78 OE2 GLU A 6 -28.638 21.416 11.832 1.00 0.00 O ATOM 0 H GLU A 6 -32.516 18.435 7.328 1.00 0.00 H new ATOM 0 HA GLU A 6 -32.282 20.294 8.514 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -30.577 19.075 9.803 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -29.345 19.510 8.635 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -29.959 21.972 9.200 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -30.783 21.305 10.595 1.00 0.00 H new ATOM 85 N GLN A 7 -29.720 21.096 6.580 1.00 0.00 N ATOM 86 CA GLN A 7 -29.230 22.107 5.652 1.00 0.00 C ATOM 87 C GLN A 7 -29.876 21.936 4.276 1.00 0.00 C ATOM 88 O GLN A 7 -29.973 20.821 3.762 1.00 0.00 O ATOM 89 CB GLN A 7 -27.706 22.028 5.540 1.00 0.00 C ATOM 90 CG GLN A 7 -27.099 23.102 4.652 1.00 0.00 C ATOM 91 CD GLN A 7 -26.554 24.277 5.445 1.00 0.00 C ATOM 92 OE1 GLN A 7 -25.365 24.588 5.373 1.00 0.00 O ATOM 93 NE2 GLN A 7 -27.422 24.933 6.206 1.00 0.00 N ATOM 0 H GLN A 7 -29.042 20.369 6.809 1.00 0.00 H new ATOM 0 HA GLN A 7 -29.502 23.090 6.037 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -27.273 22.107 6.537 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -27.430 21.048 5.150 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -26.296 22.666 4.058 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -27.855 23.460 3.953 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -28.399 24.640 6.235 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -27.112 25.730 6.762 1.00 0.00 H new ATOM 102 N PRO A 8 -30.334 23.042 3.662 1.00 0.00 N ATOM 103 CA PRO A 8 -30.982 23.012 2.344 1.00 0.00 C ATOM 104 C PRO A 8 -29.983 22.892 1.200 1.00 0.00 C ATOM 105 O PRO A 8 -29.118 23.750 1.028 1.00 0.00 O ATOM 106 CB PRO A 8 -31.679 24.365 2.284 1.00 0.00 C ATOM 107 CG PRO A 8 -30.782 25.256 3.066 1.00 0.00 C ATOM 108 CD PRO A 8 -30.268 24.416 4.203 1.00 0.00 C ATOM 0 HA PRO A 8 -31.644 22.153 2.233 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -31.793 24.712 1.257 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -32.678 24.321 2.718 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -29.962 25.625 2.450 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -31.321 26.128 3.436 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -29.250 24.692 4.480 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -30.883 24.527 5.096 1.00 0.00 H new ATOM 116 N HIS A 9 -30.109 21.829 0.416 1.00 0.00 N ATOM 117 CA HIS A 9 -29.217 21.609 -0.715 1.00 0.00 C ATOM 118 C HIS A 9 -29.997 21.578 -2.027 1.00 0.00 C ATOM 119 O HIS A 9 -29.972 22.541 -2.795 1.00 0.00 O ATOM 120 CB HIS A 9 -28.440 20.302 -0.535 1.00 0.00 C ATOM 121 CG HIS A 9 -27.801 20.160 0.812 1.00 0.00 C ATOM 122 ND1 HIS A 9 -27.327 18.959 1.289 1.00 0.00 N ATOM 123 CD2 HIS A 9 -27.550 21.073 1.783 1.00 0.00 C ATOM 124 CE1 HIS A 9 -26.816 19.135 2.493 1.00 0.00 C ATOM 125 NE2 HIS A 9 -26.935 20.409 2.817 1.00 0.00 N ATOM 0 H HIS A 9 -30.819 21.107 0.542 1.00 0.00 H new ATOM 0 HA HIS A 9 -28.511 22.438 -0.754 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -29.117 19.463 -0.696 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -27.668 20.241 -1.302 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -27.365 18.071 0.789 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -27.789 22.126 1.750 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -26.375 18.366 3.110 1.00 0.00 H new ATOM 134 N MET A 10 -30.692 20.470 -2.276 1.00 0.00 N ATOM 135 CA MET A 10 -31.485 20.311 -3.493 1.00 0.00 C ATOM 136 C MET A 10 -31.914 18.856 -3.672 1.00 0.00 C ATOM 137 O MET A 10 -31.863 18.314 -4.775 1.00 0.00 O ATOM 138 CB MET A 10 -30.700 20.773 -4.725 1.00 0.00 C ATOM 139 CG MET A 10 -29.233 20.397 -4.679 1.00 0.00 C ATOM 140 SD MET A 10 -28.139 21.803 -4.949 1.00 0.00 S ATOM 141 CE MET A 10 -27.046 21.145 -6.206 1.00 0.00 C ATOM 0 H MET A 10 -30.722 19.666 -1.649 1.00 0.00 H new ATOM 0 HA MET A 10 -32.374 20.934 -3.391 1.00 0.00 H new ATOM 0 HB2 MET A 10 -31.151 20.339 -5.618 1.00 0.00 H new ATOM 0 HB3 MET A 10 -30.787 21.856 -4.818 1.00 0.00 H new ATOM 0 HG2 MET A 10 -29.008 19.949 -3.711 1.00 0.00 H new ATOM 0 HG3 MET A 10 -29.034 19.638 -5.435 1.00 0.00 H new ATOM 0 HE1 MET A 10 -26.309 21.900 -6.479 1.00 0.00 H new ATOM 0 HE2 MET A 10 -26.535 20.263 -5.819 1.00 0.00 H new ATOM 0 HE3 MET A 10 -27.627 20.870 -7.086 1.00 0.00 H new ATOM 151 N ASP A 11 -32.336 18.230 -2.577 1.00 0.00 N ATOM 152 CA ASP A 11 -32.770 16.840 -2.614 1.00 0.00 C ATOM 153 C ASP A 11 -31.628 15.928 -3.050 1.00 0.00 C ATOM 154 O ASP A 11 -31.407 15.722 -4.244 1.00 0.00 O ATOM 155 CB ASP A 11 -33.960 16.678 -3.562 1.00 0.00 C ATOM 156 CG ASP A 11 -34.574 15.293 -3.488 1.00 0.00 C ATOM 157 OD1 ASP A 11 -35.430 15.070 -2.607 1.00 0.00 O ATOM 158 OD2 ASP A 11 -34.200 14.434 -4.313 1.00 0.00 O ATOM 0 H ASP A 11 -32.386 18.664 -1.655 1.00 0.00 H new ATOM 0 HA ASP A 11 -33.077 16.554 -1.608 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -34.718 17.422 -3.319 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -33.636 16.875 -4.584 1.00 0.00 H new ATOM 163 N SER A 12 -30.904 15.387 -2.076 1.00 0.00 N ATOM 164 CA SER A 12 -29.782 14.500 -2.362 1.00 0.00 C ATOM 165 C SER A 12 -30.004 13.121 -1.747 1.00 0.00 C ATOM 166 O SER A 12 -30.985 12.899 -1.037 1.00 0.00 O ATOM 167 CB SER A 12 -28.481 15.103 -1.826 1.00 0.00 C ATOM 168 OG SER A 12 -28.532 15.262 -0.418 1.00 0.00 O ATOM 0 H SER A 12 -31.074 15.547 -1.083 1.00 0.00 H new ATOM 0 HA SER A 12 -29.708 14.388 -3.444 1.00 0.00 H new ATOM 0 HB2 SER A 12 -27.642 14.460 -2.092 1.00 0.00 H new ATOM 0 HB3 SER A 12 -28.304 16.070 -2.298 1.00 0.00 H new ATOM 0 HG SER A 12 -27.688 15.647 -0.102 1.00 0.00 H new ATOM 174 N ARG A 13 -29.088 12.201 -2.028 1.00 0.00 N ATOM 175 CA ARG A 13 -29.180 10.843 -1.503 1.00 0.00 C ATOM 176 C ARG A 13 -27.792 10.274 -1.227 1.00 0.00 C ATOM 177 O ARG A 13 -27.289 9.442 -1.983 1.00 0.00 O ATOM 178 CB ARG A 13 -29.927 9.944 -2.491 1.00 0.00 C ATOM 179 CG ARG A 13 -30.397 8.632 -1.882 1.00 0.00 C ATOM 180 CD ARG A 13 -31.824 8.738 -1.366 1.00 0.00 C ATOM 181 NE ARG A 13 -32.574 7.502 -1.573 1.00 0.00 N ATOM 182 CZ ARG A 13 -33.099 7.141 -2.742 1.00 0.00 C ATOM 183 NH1 ARG A 13 -32.957 7.917 -3.809 1.00 0.00 N ATOM 184 NH2 ARG A 13 -33.768 6.001 -2.845 1.00 0.00 N ATOM 0 H ARG A 13 -28.273 12.371 -2.617 1.00 0.00 H new ATOM 0 HA ARG A 13 -29.732 10.877 -0.564 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -30.790 10.484 -2.881 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -29.276 9.729 -3.338 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -30.337 7.840 -2.629 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -29.733 8.350 -1.065 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -31.808 8.979 -0.303 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -32.332 9.559 -1.871 1.00 0.00 H new ATOM 0 HE ARG A 13 -32.703 6.879 -0.776 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -32.443 8.795 -3.736 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -33.361 7.635 -4.702 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -33.881 5.400 -2.028 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -34.170 5.725 -3.741 1.00 0.00 H new ATOM 198 N ILE A 14 -27.178 10.728 -0.139 1.00 0.00 N ATOM 199 CA ILE A 14 -25.847 10.266 0.238 1.00 0.00 C ATOM 200 C ILE A 14 -25.864 8.790 0.624 1.00 0.00 C ATOM 201 O ILE A 14 -26.911 8.238 0.965 1.00 0.00 O ATOM 202 CB ILE A 14 -25.281 11.094 1.411 1.00 0.00 C ATOM 203 CG1 ILE A 14 -23.845 10.668 1.726 1.00 0.00 C ATOM 204 CG2 ILE A 14 -26.164 10.946 2.643 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.084 11.678 2.558 1.00 0.00 C ATOM 0 H ILE A 14 -27.581 11.416 0.497 1.00 0.00 H new ATOM 0 HA ILE A 14 -25.204 10.398 -0.633 1.00 0.00 H new ATOM 0 HB ILE A 14 -25.271 12.144 1.118 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -23.865 9.715 2.255 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.310 10.503 0.791 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -25.750 11.536 3.460 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -27.170 11.298 2.414 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -26.205 9.897 2.937 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -22.075 11.311 2.743 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.033 12.626 2.022 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -23.596 11.826 3.509 1.00 0.00 H new ATOM 217 N GLY A 15 -24.695 8.159 0.570 1.00 0.00 N ATOM 218 CA GLY A 15 -24.592 6.754 0.920 1.00 0.00 C ATOM 219 C GLY A 15 -23.523 6.016 0.135 1.00 0.00 C ATOM 220 O GLY A 15 -23.488 4.786 0.140 1.00 0.00 O ATOM 0 H GLY A 15 -23.817 8.596 0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.376 6.667 1.985 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.555 6.273 0.750 1.00 0.00 H new ATOM 224 N TRP A 16 -22.651 6.755 -0.544 1.00 0.00 N ATOM 225 CA TRP A 16 -21.584 6.141 -1.328 1.00 0.00 C ATOM 226 C TRP A 16 -20.833 5.107 -0.497 1.00 0.00 C ATOM 227 O TRP A 16 -20.570 3.992 -0.951 1.00 0.00 O ATOM 228 CB TRP A 16 -20.610 7.195 -1.862 1.00 0.00 C ATOM 229 CG TRP A 16 -20.078 8.110 -0.804 1.00 0.00 C ATOM 230 CD1 TRP A 16 -20.779 9.059 -0.127 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.736 8.167 -0.310 1.00 0.00 C ATOM 232 NE1 TRP A 16 -19.958 9.705 0.766 1.00 0.00 N ATOM 233 CE2 TRP A 16 -18.696 9.176 0.672 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.564 7.463 -0.599 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.532 9.496 1.364 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.407 7.784 0.089 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.400 8.791 1.061 1.00 0.00 C ATOM 0 H TRP A 16 -22.661 7.775 -0.568 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.046 5.641 -2.180 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.775 6.692 -2.349 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.113 7.789 -2.625 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -21.828 9.274 -0.270 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.241 10.456 1.396 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.561 6.683 -1.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.523 10.273 2.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.494 7.249 -0.128 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.481 9.016 1.583 1.00 0.00 H new ATOM 248 N LEU A 17 -20.515 5.483 0.733 1.00 0.00 N ATOM 249 CA LEU A 17 -19.817 4.591 1.654 1.00 0.00 C ATOM 250 C LEU A 17 -20.695 3.392 1.984 1.00 0.00 C ATOM 251 O LEU A 17 -20.213 2.337 2.396 1.00 0.00 O ATOM 252 CB LEU A 17 -19.443 5.331 2.938 1.00 0.00 C ATOM 253 CG LEU A 17 -18.494 6.514 2.745 1.00 0.00 C ATOM 254 CD1 LEU A 17 -19.040 7.758 3.431 1.00 0.00 C ATOM 255 CD2 LEU A 17 -17.105 6.179 3.270 1.00 0.00 C ATOM 0 H LEU A 17 -20.729 6.402 1.120 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.902 4.244 1.173 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.356 5.690 3.413 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -18.983 4.623 3.627 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.416 6.718 1.677 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.350 8.588 3.282 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -20.011 8.012 3.005 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -19.151 7.566 4.498 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.445 7.034 3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.165 5.945 4.333 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.710 5.318 2.730 1.00 0.00 H new ATOM 267 N HIS A 18 -21.992 3.577 1.789 1.00 0.00 N ATOM 268 CA HIS A 18 -22.982 2.555 2.043 1.00 0.00 C ATOM 269 C HIS A 18 -23.283 1.767 0.769 1.00 0.00 C ATOM 270 O HIS A 18 -24.338 1.148 0.642 1.00 0.00 O ATOM 271 CB HIS A 18 -24.246 3.222 2.562 1.00 0.00 C ATOM 272 CG HIS A 18 -24.022 4.057 3.784 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.130 5.110 3.824 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.574 3.991 5.020 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.144 5.653 5.027 1.00 0.00 C ATOM 276 NE2 HIS A 18 -24.011 4.993 5.771 1.00 0.00 N ATOM 0 H HIS A 18 -22.386 4.453 1.446 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.600 1.855 2.786 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.666 3.849 1.775 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.986 2.454 2.787 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.318 3.282 5.352 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.547 6.494 5.348 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.228 5.195 6.747 1.00 0.00 H new ATOM 285 N ASN A 19 -22.343 1.804 -0.166 1.00 0.00 N ATOM 286 CA ASN A 19 -22.482 1.105 -1.436 1.00 0.00 C ATOM 287 C ASN A 19 -21.233 0.282 -1.724 1.00 0.00 C ATOM 288 O ASN A 19 -21.317 -0.890 -2.092 1.00 0.00 O ATOM 289 CB ASN A 19 -22.713 2.113 -2.561 1.00 0.00 C ATOM 290 CG ASN A 19 -23.617 1.576 -3.652 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.098 0.443 -3.576 1.00 0.00 O ATOM 292 ND2 ASN A 19 -23.849 2.387 -4.676 1.00 0.00 N ATOM 0 H ASN A 19 -21.467 2.317 -0.066 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.338 0.433 -1.376 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.151 3.020 -2.146 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -21.753 2.393 -2.995 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -24.447 2.081 -5.443 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -23.429 3.316 -4.696 1.00 0.00 H new ATOM 299 N LEU A 20 -20.075 0.911 -1.549 1.00 0.00 N ATOM 300 CA LEU A 20 -18.800 0.244 -1.783 1.00 0.00 C ATOM 301 C LEU A 20 -18.613 -0.925 -0.821 1.00 0.00 C ATOM 302 O LEU A 20 -17.942 -1.904 -1.145 1.00 0.00 O ATOM 303 CB LEU A 20 -17.647 1.238 -1.624 1.00 0.00 C ATOM 304 CG LEU A 20 -17.627 1.995 -0.296 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.730 1.288 0.708 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.166 3.431 -0.507 1.00 0.00 C ATOM 0 H LEU A 20 -19.994 1.882 -1.246 1.00 0.00 H new ATOM 0 HA LEU A 20 -18.801 -0.144 -2.802 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.705 0.700 -1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.696 1.962 -2.437 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.641 2.015 0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.728 1.841 1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.103 0.279 0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.714 1.236 0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.158 3.955 0.449 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.161 3.432 -0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.848 3.935 -1.191 1.00 0.00 H new ATOM 318 N GLY A 21 -19.207 -0.814 0.364 1.00 0.00 N ATOM 319 CA GLY A 21 -19.088 -1.869 1.353 1.00 0.00 C ATOM 320 C GLY A 21 -19.664 -3.191 0.881 1.00 0.00 C ATOM 321 O GLY A 21 -19.202 -4.256 1.290 1.00 0.00 O ATOM 0 H GLY A 21 -19.768 -0.013 0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -18.036 -2.006 1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.597 -1.562 2.267 1.00 0.00 H new ATOM 325 N ASP A 22 -20.679 -3.124 0.026 1.00 0.00 N ATOM 326 CA ASP A 22 -21.319 -4.327 -0.493 1.00 0.00 C ATOM 327 C ASP A 22 -20.668 -4.780 -1.797 1.00 0.00 C ATOM 328 O ASP A 22 -20.186 -5.906 -1.905 1.00 0.00 O ATOM 329 CB ASP A 22 -22.812 -4.080 -0.713 1.00 0.00 C ATOM 330 CG ASP A 22 -23.611 -5.367 -0.765 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.208 -6.343 -0.097 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.641 -5.399 -1.472 1.00 0.00 O ATOM 0 H ASP A 22 -21.076 -2.251 -0.322 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.192 -5.119 0.245 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.195 -3.450 0.090 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -22.953 -3.531 -1.644 1.00 0.00 H new ATOM 337 N GLN A 23 -20.665 -3.894 -2.788 1.00 0.00 N ATOM 338 CA GLN A 23 -20.081 -4.201 -4.091 1.00 0.00 C ATOM 339 C GLN A 23 -18.640 -4.681 -3.957 1.00 0.00 C ATOM 340 O GLN A 23 -18.168 -5.490 -4.756 1.00 0.00 O ATOM 341 CB GLN A 23 -20.133 -2.971 -4.999 1.00 0.00 C ATOM 342 CG GLN A 23 -19.613 -1.708 -4.341 1.00 0.00 C ATOM 343 CD GLN A 23 -20.450 -0.489 -4.678 1.00 0.00 C ATOM 344 OE1 GLN A 23 -21.679 -0.549 -4.689 1.00 0.00 O ATOM 345 NE2 GLN A 23 -19.785 0.626 -4.959 1.00 0.00 N ATOM 0 H GLN A 23 -21.061 -2.957 -2.714 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.668 -5.005 -4.535 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -19.550 -3.169 -5.898 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -21.163 -2.808 -5.317 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -19.597 -1.846 -3.260 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -18.584 -1.536 -4.656 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -18.765 0.631 -4.938 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -20.294 1.478 -5.196 1.00 0.00 H new ATOM 354 N ILE A 24 -17.942 -4.179 -2.941 1.00 0.00 N ATOM 355 CA ILE A 24 -16.553 -4.559 -2.712 1.00 0.00 C ATOM 356 C ILE A 24 -16.404 -6.076 -2.618 1.00 0.00 C ATOM 357 O ILE A 24 -15.530 -6.661 -3.260 1.00 0.00 O ATOM 358 CB ILE A 24 -15.999 -3.912 -1.426 1.00 0.00 C ATOM 359 CG1 ILE A 24 -14.552 -4.348 -1.188 1.00 0.00 C ATOM 360 CG2 ILE A 24 -16.869 -4.267 -0.230 1.00 0.00 C ATOM 361 CD1 ILE A 24 -13.934 -3.742 0.053 1.00 0.00 C ATOM 0 H ILE A 24 -18.315 -3.511 -2.266 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.980 -4.197 -3.565 1.00 0.00 H new ATOM 0 HB ILE A 24 -16.016 -2.829 -1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -14.517 -5.434 -1.108 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -13.951 -4.073 -2.055 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -16.462 -3.801 0.667 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -17.883 -3.905 -0.398 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -16.886 -5.349 -0.101 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -12.908 -4.095 0.158 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.937 -2.655 -0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -14.511 -4.038 0.929 1.00 0.00 H new ATOM 373 N GLY A 25 -17.257 -6.707 -1.819 1.00 0.00 N ATOM 374 CA GLY A 25 -17.197 -8.149 -1.660 1.00 0.00 C ATOM 375 C GLY A 25 -15.867 -8.614 -1.098 1.00 0.00 C ATOM 376 O GLY A 25 -14.828 -8.463 -1.741 1.00 0.00 O ATOM 0 H GLY A 25 -17.989 -6.246 -1.278 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.001 -8.473 -0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.367 -8.626 -2.625 1.00 0.00 H new ATOM 380 N LYS A 26 -15.900 -9.180 0.103 1.00 0.00 N ATOM 381 CA LYS A 26 -14.698 -9.670 0.756 1.00 0.00 C ATOM 382 C LYS A 26 -13.946 -10.657 -0.139 1.00 0.00 C ATOM 383 O LYS A 26 -14.385 -11.791 -0.328 1.00 0.00 O ATOM 384 CB LYS A 26 -15.075 -10.344 2.071 1.00 0.00 C ATOM 385 CG LYS A 26 -16.222 -11.332 1.943 1.00 0.00 C ATOM 386 CD LYS A 26 -17.275 -11.110 3.018 1.00 0.00 C ATOM 387 CE LYS A 26 -18.194 -12.313 3.152 1.00 0.00 C ATOM 388 NZ LYS A 26 -18.547 -12.586 4.573 1.00 0.00 N ATOM 0 H LYS A 26 -16.754 -9.310 0.645 1.00 0.00 H new ATOM 0 HA LYS A 26 -14.040 -8.823 0.950 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.202 -10.863 2.466 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -15.346 -9.578 2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -16.680 -11.233 0.959 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -15.837 -12.349 2.015 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -16.787 -10.915 3.973 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -17.864 -10.226 2.775 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -19.105 -12.140 2.578 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -17.709 -13.190 2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -19.175 -13.414 4.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -17.680 -12.776 5.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -19.033 -11.759 4.975 1.00 0.00 H new ATOM 402 N PRO A 27 -12.798 -10.237 -0.705 1.00 0.00 N ATOM 403 CA PRO A 27 -11.990 -11.094 -1.582 1.00 0.00 C ATOM 404 C PRO A 27 -11.503 -12.351 -0.870 1.00 0.00 C ATOM 405 O PRO A 27 -11.705 -13.467 -1.349 1.00 0.00 O ATOM 406 CB PRO A 27 -10.799 -10.207 -1.968 1.00 0.00 C ATOM 407 CG PRO A 27 -11.252 -8.813 -1.701 1.00 0.00 C ATOM 408 CD PRO A 27 -12.197 -8.902 -0.539 1.00 0.00 C ATOM 0 HA PRO A 27 -12.564 -11.449 -2.438 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -9.916 -10.454 -1.379 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -10.531 -10.341 -3.016 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -10.407 -8.166 -1.468 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -11.747 -8.389 -2.575 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -11.676 -8.809 0.414 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -12.949 -8.114 -0.569 1.00 0.00 H new ATOM 416 N TYR A 28 -10.858 -12.161 0.277 1.00 0.00 N ATOM 417 CA TYR A 28 -10.339 -13.278 1.058 1.00 0.00 C ATOM 418 C TYR A 28 -10.404 -12.974 2.552 1.00 0.00 C ATOM 419 O TYR A 28 -9.605 -13.488 3.335 1.00 0.00 O ATOM 420 CB TYR A 28 -8.893 -13.587 0.653 1.00 0.00 C ATOM 421 CG TYR A 28 -8.085 -12.363 0.274 1.00 0.00 C ATOM 422 CD1 TYR A 28 -8.263 -11.155 0.940 1.00 0.00 C ATOM 423 CD2 TYR A 28 -7.146 -12.416 -0.748 1.00 0.00 C ATOM 424 CE1 TYR A 28 -7.529 -10.037 0.596 1.00 0.00 C ATOM 425 CE2 TYR A 28 -6.407 -11.302 -1.096 1.00 0.00 C ATOM 426 CZ TYR A 28 -6.602 -10.115 -0.422 1.00 0.00 C ATOM 427 OH TYR A 28 -5.867 -9.003 -0.766 1.00 0.00 O ATOM 0 H TYR A 28 -10.682 -11.243 0.686 1.00 0.00 H new ATOM 0 HA TYR A 28 -10.961 -14.150 0.853 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.396 -14.096 1.479 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.902 -14.279 -0.189 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.987 -11.090 1.739 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.991 -13.343 -1.279 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.680 -9.106 1.122 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.680 -11.361 -1.892 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.259 -9.227 -1.501 1.00 0.00 H new ATOM 437 N ASN A 29 -11.365 -12.138 2.939 1.00 0.00 N ATOM 438 CA ASN A 29 -11.545 -11.762 4.338 1.00 0.00 C ATOM 439 C ASN A 29 -10.211 -11.402 4.991 1.00 0.00 C ATOM 440 O ASN A 29 -9.878 -11.898 6.067 1.00 0.00 O ATOM 441 CB ASN A 29 -12.220 -12.905 5.098 1.00 0.00 C ATOM 442 CG ASN A 29 -12.446 -12.580 6.563 1.00 0.00 C ATOM 443 OD1 ASN A 29 -12.412 -11.418 6.965 1.00 0.00 O ATOM 444 ND2 ASN A 29 -12.677 -13.611 7.368 1.00 0.00 N ATOM 0 H ASN A 29 -12.033 -11.707 2.300 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.182 -10.879 4.377 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -13.177 -13.133 4.629 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.605 -13.801 5.019 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.835 -13.455 8.364 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.696 -14.558 6.991 1.00 0.00 H new ATOM 451 N SER A 30 -9.452 -10.535 4.330 1.00 0.00 N ATOM 452 CA SER A 30 -8.154 -10.105 4.841 1.00 0.00 C ATOM 453 C SER A 30 -7.239 -11.302 5.090 1.00 0.00 C ATOM 454 O SER A 30 -7.392 -12.016 6.081 1.00 0.00 O ATOM 455 CB SER A 30 -8.331 -9.307 6.133 1.00 0.00 C ATOM 456 OG SER A 30 -7.112 -9.210 6.848 1.00 0.00 O ATOM 0 H SER A 30 -9.713 -10.115 3.438 1.00 0.00 H new ATOM 0 HA SER A 30 -7.690 -9.468 4.088 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.698 -8.308 5.899 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.085 -9.785 6.758 1.00 0.00 H new ATOM 0 HG SER A 30 -7.254 -8.693 7.669 1.00 0.00 H new ATOM 462 N SER A 31 -6.290 -11.514 4.184 1.00 0.00 N ATOM 463 CA SER A 31 -5.352 -12.624 4.306 1.00 0.00 C ATOM 464 C SER A 31 -3.949 -12.199 3.889 1.00 0.00 C ATOM 465 O SER A 31 -3.003 -12.291 4.673 1.00 0.00 O ATOM 466 CB SER A 31 -5.815 -13.807 3.454 1.00 0.00 C ATOM 467 OG SER A 31 -6.626 -14.692 4.208 1.00 0.00 O ATOM 0 H SER A 31 -6.150 -10.932 3.358 1.00 0.00 H new ATOM 0 HA SER A 31 -5.323 -12.929 5.352 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.374 -13.442 2.592 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.948 -14.343 3.068 1.00 0.00 H new ATOM 0 HG SER A 31 -7.571 -14.503 4.029 1.00 0.00 H new ATOM 473 N GLY A 32 -3.820 -11.735 2.650 1.00 0.00 N ATOM 474 CA GLY A 32 -2.528 -11.303 2.150 1.00 0.00 C ATOM 475 C GLY A 32 -2.409 -9.795 2.075 1.00 0.00 C ATOM 476 O GLY A 32 -1.851 -9.255 1.120 1.00 0.00 O ATOM 0 H GLY A 32 -4.587 -11.651 1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.743 -11.694 2.797 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.366 -11.727 1.159 1.00 0.00 H new ATOM 480 N LEU A 33 -2.937 -9.110 3.085 1.00 0.00 N ATOM 481 CA LEU A 33 -2.887 -7.653 3.129 1.00 0.00 C ATOM 482 C LEU A 33 -1.450 -7.161 3.286 1.00 0.00 C ATOM 483 O LEU A 33 -0.548 -7.939 3.596 1.00 0.00 O ATOM 484 CB LEU A 33 -3.749 -7.128 4.281 1.00 0.00 C ATOM 485 CG LEU A 33 -4.651 -5.943 3.924 1.00 0.00 C ATOM 486 CD1 LEU A 33 -6.036 -6.125 4.526 1.00 0.00 C ATOM 487 CD2 LEU A 33 -4.031 -4.639 4.399 1.00 0.00 C ATOM 0 H LEU A 33 -3.404 -9.540 3.883 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.280 -7.271 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.373 -7.943 4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.094 -6.833 5.101 1.00 0.00 H new ATOM 0 HG LEU A 33 -4.751 -5.902 2.839 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.662 -5.273 4.262 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.484 -7.040 4.138 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.955 -6.193 5.611 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.686 -3.808 4.137 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.901 -4.671 5.481 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.061 -4.502 3.921 1.00 0.00 H new ATOM 499 N GLY A 34 -1.247 -5.866 3.066 1.00 0.00 N ATOM 500 CA GLY A 34 0.080 -5.294 3.188 1.00 0.00 C ATOM 501 C GLY A 34 0.702 -4.983 1.839 1.00 0.00 C ATOM 502 O GLY A 34 0.009 -4.569 0.911 1.00 0.00 O ATOM 0 H GLY A 34 -1.978 -5.203 2.806 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.026 -4.380 3.779 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.723 -5.987 3.730 1.00 0.00 H new ATOM 506 N GLY A 35 2.011 -5.185 1.731 1.00 0.00 N ATOM 507 CA GLY A 35 2.701 -4.918 0.484 1.00 0.00 C ATOM 508 C GLY A 35 4.178 -5.257 0.552 1.00 0.00 C ATOM 509 O GLY A 35 5.025 -4.412 0.264 1.00 0.00 O ATOM 0 H GLY A 35 2.606 -5.529 2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.236 -5.495 -0.315 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.585 -3.865 0.227 1.00 0.00 H new ATOM 513 N PRO A 36 4.523 -6.501 0.933 1.00 0.00 N ATOM 514 CA PRO A 36 5.920 -6.936 1.033 1.00 0.00 C ATOM 515 C PRO A 36 6.595 -7.028 -0.331 1.00 0.00 C ATOM 516 O PRO A 36 7.750 -6.634 -0.492 1.00 0.00 O ATOM 517 CB PRO A 36 5.819 -8.322 1.674 1.00 0.00 C ATOM 518 CG PRO A 36 4.451 -8.801 1.333 1.00 0.00 C ATOM 519 CD PRO A 36 3.581 -7.575 1.294 1.00 0.00 C ATOM 0 HA PRO A 36 6.525 -6.232 1.605 1.00 0.00 H new ATOM 0 HB2 PRO A 36 6.582 -8.995 1.283 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.962 -8.270 2.753 1.00 0.00 H new ATOM 0 HG2 PRO A 36 4.446 -9.314 0.371 1.00 0.00 H new ATOM 0 HG3 PRO A 36 4.090 -9.512 2.076 1.00 0.00 H new ATOM 0 HD2 PRO A 36 2.782 -7.672 0.559 1.00 0.00 H new ATOM 0 HD3 PRO A 36 3.107 -7.387 2.258 1.00 0.00 H new ATOM 527 N SER A 37 5.865 -7.551 -1.313 1.00 0.00 N ATOM 528 CA SER A 37 6.391 -7.692 -2.667 1.00 0.00 C ATOM 529 C SER A 37 6.873 -6.348 -3.204 1.00 0.00 C ATOM 530 O SER A 37 7.933 -6.259 -3.824 1.00 0.00 O ATOM 531 CB SER A 37 5.323 -8.273 -3.594 1.00 0.00 C ATOM 532 OG SER A 37 5.100 -9.646 -3.321 1.00 0.00 O ATOM 0 H SER A 37 4.908 -7.884 -1.196 1.00 0.00 H new ATOM 0 HA SER A 37 7.240 -8.375 -2.632 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.392 -7.719 -3.473 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.633 -8.151 -4.632 1.00 0.00 H new ATOM 0 HG SER A 37 4.412 -9.992 -3.926 1.00 0.00 H new ATOM 538 N ILE A 38 6.087 -5.305 -2.960 1.00 0.00 N ATOM 539 CA ILE A 38 6.431 -3.965 -3.413 1.00 0.00 C ATOM 540 C ILE A 38 7.647 -3.429 -2.662 1.00 0.00 C ATOM 541 O ILE A 38 8.670 -3.101 -3.268 1.00 0.00 O ATOM 542 CB ILE A 38 5.244 -2.997 -3.230 1.00 0.00 C ATOM 543 CG1 ILE A 38 4.083 -3.409 -4.138 1.00 0.00 C ATOM 544 CG2 ILE A 38 5.658 -1.557 -3.514 1.00 0.00 C ATOM 545 CD1 ILE A 38 2.725 -3.014 -3.602 1.00 0.00 C ATOM 0 H ILE A 38 5.206 -5.364 -2.450 1.00 0.00 H new ATOM 0 HA ILE A 38 6.672 -4.032 -4.474 1.00 0.00 H new ATOM 0 HB ILE A 38 4.918 -3.052 -2.191 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.222 -2.956 -5.120 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.109 -4.490 -4.279 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.801 -0.898 -3.377 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.453 -1.265 -2.828 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.016 -1.477 -4.540 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.951 -3.338 -4.298 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.564 -3.488 -2.634 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.680 -1.931 -3.488 1.00 0.00 H new ATOM 557 N LYS A 39 7.531 -3.343 -1.341 1.00 0.00 N ATOM 558 CA LYS A 39 8.618 -2.846 -0.504 1.00 0.00 C ATOM 559 C LYS A 39 9.951 -3.490 -0.886 1.00 0.00 C ATOM 560 O LYS A 39 11.011 -2.886 -0.719 1.00 0.00 O ATOM 561 CB LYS A 39 8.312 -3.109 0.973 1.00 0.00 C ATOM 562 CG LYS A 39 8.036 -1.845 1.770 1.00 0.00 C ATOM 563 CD LYS A 39 7.213 -2.140 3.015 1.00 0.00 C ATOM 564 CE LYS A 39 6.377 -0.939 3.428 1.00 0.00 C ATOM 565 NZ LYS A 39 5.291 -0.654 2.448 1.00 0.00 N ATOM 0 H LYS A 39 6.693 -3.612 -0.825 1.00 0.00 H new ATOM 0 HA LYS A 39 8.702 -1.771 -0.666 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.448 -3.770 1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.154 -3.635 1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.980 -1.382 2.058 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.506 -1.127 1.144 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.560 -2.992 2.827 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.876 -2.421 3.833 1.00 0.00 H new ATOM 0 HE2 LYS A 39 5.941 -1.121 4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.020 -0.064 3.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.524 -0.134 2.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.669 -0.079 1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.921 -1.549 2.070 1.00 0.00 H new ATOM 579 N ASP A 40 9.891 -4.714 -1.399 1.00 0.00 N ATOM 580 CA ASP A 40 11.095 -5.430 -1.804 1.00 0.00 C ATOM 581 C ASP A 40 11.429 -5.155 -3.266 1.00 0.00 C ATOM 582 O ASP A 40 12.585 -5.254 -3.676 1.00 0.00 O ATOM 583 CB ASP A 40 10.924 -6.933 -1.578 1.00 0.00 C ATOM 584 CG ASP A 40 11.444 -7.376 -0.224 1.00 0.00 C ATOM 585 OD1 ASP A 40 12.631 -7.116 0.071 1.00 0.00 O ATOM 586 OD2 ASP A 40 10.667 -7.986 0.540 1.00 0.00 O ATOM 0 H ASP A 40 9.023 -5.230 -1.544 1.00 0.00 H new ATOM 0 HA ASP A 40 11.922 -5.072 -1.190 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.869 -7.193 -1.662 1.00 0.00 H new ATOM 0 HB3 ASP A 40 11.450 -7.478 -2.362 1.00 0.00 H new ATOM 591 N LYS A 41 10.415 -4.799 -4.046 1.00 0.00 N ATOM 592 CA LYS A 41 10.610 -4.497 -5.457 1.00 0.00 C ATOM 593 C LYS A 41 11.291 -3.141 -5.619 1.00 0.00 C ATOM 594 O LYS A 41 11.840 -2.832 -6.675 1.00 0.00 O ATOM 595 CB LYS A 41 9.272 -4.509 -6.197 1.00 0.00 C ATOM 596 CG LYS A 41 9.334 -5.191 -7.555 1.00 0.00 C ATOM 597 CD LYS A 41 9.159 -6.695 -7.432 1.00 0.00 C ATOM 598 CE LYS A 41 10.499 -7.407 -7.322 1.00 0.00 C ATOM 599 NZ LYS A 41 10.681 -8.047 -5.990 1.00 0.00 N ATOM 0 H LYS A 41 9.451 -4.713 -3.725 1.00 0.00 H new ATOM 0 HA LYS A 41 11.252 -5.265 -5.889 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.529 -5.014 -5.580 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.931 -3.482 -6.330 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.557 -4.785 -8.203 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.291 -4.973 -8.029 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.553 -6.921 -6.555 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.617 -7.071 -8.299 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.572 -8.165 -8.102 1.00 0.00 H new ATOM 0 HE3 LYS A 41 11.304 -6.693 -7.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.606 -8.521 -5.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.637 -7.321 -5.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.927 -8.747 -5.835 1.00 0.00 H new ATOM 613 N TYR A 42 11.255 -2.340 -4.556 1.00 0.00 N ATOM 614 CA TYR A 42 11.877 -1.018 -4.576 1.00 0.00 C ATOM 615 C TYR A 42 12.554 -0.717 -3.243 1.00 0.00 C ATOM 616 O TYR A 42 11.830 -0.551 -2.238 1.00 0.00 O ATOM 617 CB TYR A 42 10.841 0.068 -4.888 1.00 0.00 C ATOM 618 CG TYR A 42 9.754 -0.378 -5.838 1.00 0.00 C ATOM 619 CD1 TYR A 42 8.636 -1.054 -5.368 1.00 0.00 C ATOM 620 CD2 TYR A 42 9.844 -0.129 -7.202 1.00 0.00 C ATOM 621 CE1 TYR A 42 7.640 -1.470 -6.226 1.00 0.00 C ATOM 622 CE2 TYR A 42 8.848 -0.540 -8.068 1.00 0.00 C ATOM 623 CZ TYR A 42 7.748 -1.211 -7.576 1.00 0.00 C ATOM 624 OH TYR A 42 6.756 -1.623 -8.436 1.00 0.00 O ATOM 625 OXT TYR A 42 13.801 -0.650 -3.213 1.00 1.00 O ATOM 0 H TYR A 42 10.804 -2.582 -3.674 1.00 0.00 H new ATOM 0 HA TYR A 42 12.632 -1.019 -5.362 1.00 0.00 H new ATOM 0 HB2 TYR A 42 10.382 0.398 -3.956 1.00 0.00 H new ATOM 0 HB3 TYR A 42 11.351 0.931 -5.315 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.545 -1.258 -4.311 1.00 0.00 H new ATOM 0 HD2 TYR A 42 10.705 0.394 -7.592 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.779 -1.997 -5.842 1.00 0.00 H new ATOM 0 HE2 TYR A 42 8.931 -0.337 -9.125 1.00 0.00 H new ATOM 0 HH TYR A 42 6.987 -1.360 -9.351 1.00 0.00 H new TER 635 TYR A 42