USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 298 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 13 ASN : amide:sc= 0.851 K(o=0.85,f=-4.5!) USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 1 GLU N :NH3+ -158:sc= 0.00783 (180deg=0) USER MOD Set 2.2: A 3 GLN : amide:sc= -0.127 K(o=-0.12,f=-0.76) USER MOD Single : A 5 MET CE :methyl -133:sc= -0.0271 (180deg=-0.834) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 7 ASN : amide:sc= 0.377 K(o=0.38,f=-2.4!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.223 X(o=-0.22,f=-0.44) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= 0.647 (180deg=0.347) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0412 X(o=-0.041,f=-0.00019) USER MOD Single : A 29 HIS : no HE2:sc= 0.0436 K(o=0.044,f=-0.66) USER MOD Single : A 30 ASN : amide:sc= 0.511 K(o=0.51,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -19.057 7.104 6.375 1.00 0.00 N ATOM 2 CA GLU A 1 -17.813 7.188 5.539 1.00 0.00 C ATOM 3 C GLU A 1 -17.857 6.126 4.407 1.00 0.00 C ATOM 4 O GLU A 1 -18.894 5.529 4.153 1.00 0.00 O ATOM 5 CB GLU A 1 -16.578 6.968 6.446 1.00 0.00 C ATOM 6 CG GLU A 1 -15.685 8.223 6.437 1.00 0.00 C ATOM 7 CD GLU A 1 -14.894 8.305 5.122 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.417 8.865 4.170 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.788 7.793 5.085 1.00 0.00 O ATOM 0 H1 GLU A 1 -19.206 8.008 6.867 1.00 0.00 H new ATOM 0 H2 GLU A 1 -19.874 6.904 5.763 1.00 0.00 H new ATOM 0 H3 GLU A 1 -18.954 6.341 7.075 1.00 0.00 H new ATOM 0 HA GLU A 1 -17.747 8.173 5.077 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -16.899 6.748 7.464 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -16.010 6.105 6.097 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.299 9.116 6.556 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.997 8.194 7.282 1.00 0.00 H new ATOM 18 N ILE A 2 -16.744 5.896 3.726 1.00 0.00 N ATOM 19 CA ILE A 2 -16.702 4.889 2.616 1.00 0.00 C ATOM 20 C ILE A 2 -15.907 3.657 3.095 1.00 0.00 C ATOM 21 O ILE A 2 -14.685 3.637 3.054 1.00 0.00 O ATOM 22 CB ILE A 2 -16.032 5.523 1.368 1.00 0.00 C ATOM 23 CG1 ILE A 2 -16.789 6.803 0.934 1.00 0.00 C ATOM 24 CG2 ILE A 2 -16.012 4.518 0.204 1.00 0.00 C ATOM 25 CD1 ILE A 2 -18.270 6.504 0.641 1.00 0.00 C ATOM 0 H ILE A 2 -15.859 6.372 3.900 1.00 0.00 H new ATOM 0 HA ILE A 2 -17.712 4.580 2.345 1.00 0.00 H new ATOM 0 HB ILE A 2 -15.008 5.789 1.631 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -16.716 7.555 1.719 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -16.318 7.223 0.045 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -15.539 4.977 -0.665 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -15.449 3.632 0.498 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -17.033 4.232 -0.048 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -18.774 7.422 0.339 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -18.341 5.770 -0.162 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -18.746 6.107 1.538 1.00 0.00 H new ATOM 37 N GLN A 3 -16.605 2.632 3.551 1.00 0.00 N ATOM 38 CA GLN A 3 -15.924 1.381 4.037 1.00 0.00 C ATOM 39 C GLN A 3 -16.673 0.149 3.481 1.00 0.00 C ATOM 40 O GLN A 3 -17.461 -0.487 4.167 1.00 0.00 O ATOM 41 CB GLN A 3 -15.865 1.362 5.587 1.00 0.00 C ATOM 42 CG GLN A 3 -17.246 1.658 6.215 1.00 0.00 C ATOM 43 CD GLN A 3 -17.265 3.067 6.829 1.00 0.00 C ATOM 44 OE1 GLN A 3 -18.056 3.897 6.435 1.00 0.00 O ATOM 45 NE2 GLN A 3 -16.434 3.376 7.792 1.00 0.00 N ATOM 0 H GLN A 3 -17.623 2.611 3.607 1.00 0.00 H new ATOM 0 HA GLN A 3 -14.896 1.356 3.675 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -15.512 0.388 5.926 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -15.142 2.101 5.933 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -18.023 1.575 5.455 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -17.470 0.917 6.982 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -15.765 2.684 8.130 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -16.455 4.309 8.204 1.00 0.00 H new ATOM 54 N LEU A 4 -16.436 -0.170 2.221 1.00 0.00 N ATOM 55 CA LEU A 4 -17.126 -1.340 1.569 1.00 0.00 C ATOM 56 C LEU A 4 -16.187 -2.022 0.534 1.00 0.00 C ATOM 57 O LEU A 4 -16.617 -2.427 -0.538 1.00 0.00 O ATOM 58 CB LEU A 4 -18.428 -0.843 0.893 1.00 0.00 C ATOM 59 CG LEU A 4 -18.133 0.304 -0.099 1.00 0.00 C ATOM 60 CD1 LEU A 4 -18.901 0.069 -1.401 1.00 0.00 C ATOM 61 CD2 LEU A 4 -18.567 1.643 0.512 1.00 0.00 C ATOM 0 H LEU A 4 -15.790 0.334 1.614 1.00 0.00 H new ATOM 0 HA LEU A 4 -17.376 -2.084 2.325 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -18.907 -1.669 0.368 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -19.129 -0.500 1.654 1.00 0.00 H new ATOM 0 HG LEU A 4 -17.063 0.330 -0.306 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -18.691 0.880 -2.099 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -18.590 -0.878 -1.841 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -19.970 0.038 -1.192 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -18.357 2.449 -0.191 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -19.636 1.616 0.725 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -18.017 1.816 1.437 1.00 0.00 H new ATOM 73 N MET A 5 -14.908 -2.160 0.860 1.00 0.00 N ATOM 74 CA MET A 5 -13.933 -2.815 -0.080 1.00 0.00 C ATOM 75 C MET A 5 -12.875 -3.599 0.718 1.00 0.00 C ATOM 76 O MET A 5 -12.412 -3.150 1.756 1.00 0.00 O ATOM 77 CB MET A 5 -13.244 -1.742 -0.937 1.00 0.00 C ATOM 78 CG MET A 5 -12.848 -2.336 -2.298 1.00 0.00 C ATOM 79 SD MET A 5 -13.630 -1.387 -3.631 1.00 0.00 S ATOM 80 CE MET A 5 -15.269 -2.154 -3.551 1.00 0.00 C ATOM 0 H MET A 5 -14.503 -1.844 1.741 1.00 0.00 H new ATOM 0 HA MET A 5 -14.472 -3.506 -0.728 1.00 0.00 H new ATOM 0 HB2 MET A 5 -13.913 -0.894 -1.081 1.00 0.00 H new ATOM 0 HB3 MET A 5 -12.359 -1.366 -0.423 1.00 0.00 H new ATOM 0 HG2 MET A 5 -11.764 -2.317 -2.412 1.00 0.00 H new ATOM 0 HG3 MET A 5 -13.156 -3.380 -2.353 1.00 0.00 H new ATOM 0 HE1 MET A 5 -15.598 -2.416 -4.557 1.00 0.00 H new ATOM 0 HE2 MET A 5 -15.220 -3.055 -2.939 1.00 0.00 H new ATOM 0 HE3 MET A 5 -15.977 -1.453 -3.109 1.00 0.00 H new ATOM 90 N HIS A 6 -12.494 -4.768 0.232 1.00 0.00 N ATOM 91 CA HIS A 6 -11.468 -5.607 0.942 1.00 0.00 C ATOM 92 C HIS A 6 -10.097 -5.430 0.267 1.00 0.00 C ATOM 93 O HIS A 6 -9.930 -5.740 -0.903 1.00 0.00 O ATOM 94 CB HIS A 6 -11.889 -7.086 0.897 1.00 0.00 C ATOM 95 CG HIS A 6 -13.012 -7.324 1.875 1.00 0.00 C ATOM 96 ND1 HIS A 6 -14.317 -6.931 1.616 1.00 0.00 N ATOM 97 CD2 HIS A 6 -13.037 -7.905 3.119 1.00 0.00 C ATOM 98 CE1 HIS A 6 -15.063 -7.278 2.680 1.00 0.00 C ATOM 99 NE2 HIS A 6 -14.332 -7.875 3.624 1.00 0.00 N ATOM 0 H HIS A 6 -12.854 -5.176 -0.631 1.00 0.00 H new ATOM 0 HA HIS A 6 -11.396 -5.288 1.982 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -12.208 -7.353 -0.110 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -11.039 -7.724 1.141 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -12.181 -8.322 3.628 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -16.124 -7.096 2.761 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -14.654 -8.233 4.523 1.00 0.00 H new ATOM 107 N ASN A 7 -9.119 -4.926 1.014 1.00 0.00 N ATOM 108 CA ASN A 7 -7.724 -4.698 0.479 1.00 0.00 C ATOM 109 C ASN A 7 -7.757 -3.778 -0.768 1.00 0.00 C ATOM 110 O ASN A 7 -7.392 -4.174 -1.867 1.00 0.00 O ATOM 111 CB ASN A 7 -7.052 -6.050 0.157 1.00 0.00 C ATOM 112 CG ASN A 7 -6.271 -6.534 1.383 1.00 0.00 C ATOM 113 OD1 ASN A 7 -5.137 -6.147 1.583 1.00 0.00 O ATOM 114 ND2 ASN A 7 -6.832 -7.362 2.224 1.00 0.00 N ATOM 0 H ASN A 7 -9.237 -4.659 1.991 1.00 0.00 H new ATOM 0 HA ASN A 7 -7.133 -4.195 1.244 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.806 -6.786 -0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.382 -5.942 -0.696 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.318 -7.681 3.045 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.784 -7.689 2.059 1.00 0.00 H new ATOM 121 N LEU A 8 -8.181 -2.539 -0.582 1.00 0.00 N ATOM 122 CA LEU A 8 -8.235 -1.560 -1.720 1.00 0.00 C ATOM 123 C LEU A 8 -6.856 -0.889 -1.874 1.00 0.00 C ATOM 124 O LEU A 8 -6.237 -0.987 -2.918 1.00 0.00 O ATOM 125 CB LEU A 8 -9.314 -0.489 -1.440 1.00 0.00 C ATOM 126 CG LEU A 8 -10.000 -0.058 -2.748 1.00 0.00 C ATOM 127 CD1 LEU A 8 -11.188 0.852 -2.422 1.00 0.00 C ATOM 128 CD2 LEU A 8 -9.014 0.711 -3.637 1.00 0.00 C ATOM 0 H LEU A 8 -8.492 -2.167 0.315 1.00 0.00 H new ATOM 0 HA LEU A 8 -8.491 -2.083 -2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -10.056 -0.885 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.859 0.377 -0.959 1.00 0.00 H new ATOM 0 HG LEU A 8 -10.342 -0.948 -3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -11.676 1.159 -3.347 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -11.900 0.311 -1.798 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -10.835 1.734 -1.888 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.512 1.010 -4.559 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.664 1.598 -3.109 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -8.164 0.072 -3.875 1.00 0.00 H new ATOM 140 N GLY A 9 -6.377 -0.216 -0.836 1.00 0.00 N ATOM 141 CA GLY A 9 -5.041 0.471 -0.901 1.00 0.00 C ATOM 142 C GLY A 9 -5.153 1.989 -0.621 1.00 0.00 C ATOM 143 O GLY A 9 -4.134 2.651 -0.551 1.00 0.00 O ATOM 0 H GLY A 9 -6.863 -0.117 0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.365 0.018 -0.176 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.602 0.316 -1.886 1.00 0.00 H new ATOM 147 N LYS A 10 -6.368 2.541 -0.466 1.00 0.00 N ATOM 148 CA LYS A 10 -6.576 4.017 -0.191 1.00 0.00 C ATOM 149 C LYS A 10 -6.283 4.849 -1.446 1.00 0.00 C ATOM 150 O LYS A 10 -7.191 5.350 -2.087 1.00 0.00 O ATOM 151 CB LYS A 10 -5.720 4.499 1.009 1.00 0.00 C ATOM 152 CG LYS A 10 -6.592 4.590 2.269 1.00 0.00 C ATOM 153 CD LYS A 10 -6.187 5.816 3.097 1.00 0.00 C ATOM 154 CE LYS A 10 -6.948 7.054 2.603 1.00 0.00 C ATOM 155 NZ LYS A 10 -6.627 8.226 3.473 1.00 0.00 N ATOM 0 H LYS A 10 -7.236 2.007 -0.522 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.623 4.160 0.077 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.893 3.809 1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.283 5.473 0.787 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.643 4.660 1.990 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.480 3.684 2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.404 5.642 4.151 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.113 5.982 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.676 7.271 1.570 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.021 6.862 2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.145 9.062 3.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.908 8.018 4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.605 8.414 3.438 1.00 0.00 H new ATOM 169 N HIS A 11 -5.033 4.984 -1.789 1.00 0.00 N ATOM 170 CA HIS A 11 -4.621 5.772 -3.007 1.00 0.00 C ATOM 171 C HIS A 11 -4.067 4.810 -4.092 1.00 0.00 C ATOM 172 O HIS A 11 -3.145 5.146 -4.822 1.00 0.00 O ATOM 173 CB HIS A 11 -3.546 6.803 -2.600 1.00 0.00 C ATOM 174 CG HIS A 11 -4.089 7.724 -1.535 1.00 0.00 C ATOM 175 ND1 HIS A 11 -3.864 7.504 -0.185 1.00 0.00 N ATOM 176 CD2 HIS A 11 -4.855 8.861 -1.606 1.00 0.00 C ATOM 177 CE1 HIS A 11 -4.482 8.486 0.495 1.00 0.00 C ATOM 178 NE2 HIS A 11 -5.102 9.340 -0.323 1.00 0.00 N ATOM 0 H HIS A 11 -4.255 4.576 -1.271 1.00 0.00 H new ATOM 0 HA HIS A 11 -5.483 6.297 -3.419 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.659 6.289 -2.230 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.238 7.382 -3.471 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.212 9.315 -2.519 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.477 8.573 1.571 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.641 10.166 -0.063 1.00 0.00 H new ATOM 186 N LEU A 12 -4.634 3.612 -4.198 1.00 0.00 N ATOM 187 CA LEU A 12 -4.171 2.598 -5.217 1.00 0.00 C ATOM 188 C LEU A 12 -5.191 1.427 -5.297 1.00 0.00 C ATOM 189 O LEU A 12 -6.155 1.392 -4.547 1.00 0.00 O ATOM 190 CB LEU A 12 -2.767 2.073 -4.836 1.00 0.00 C ATOM 191 CG LEU A 12 -2.741 1.584 -3.376 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.403 0.098 -3.339 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.684 2.362 -2.579 1.00 0.00 C ATOM 0 H LEU A 12 -5.407 3.296 -3.612 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.109 3.072 -6.196 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.486 1.257 -5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.029 2.864 -4.972 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.722 1.749 -2.931 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.385 -0.245 -2.305 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.157 -0.461 -3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.425 -0.064 -3.792 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.673 2.009 -1.548 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.703 2.205 -3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.925 3.425 -2.596 1.00 0.00 H new ATOM 205 N ASN A 13 -4.991 0.485 -6.210 1.00 0.00 N ATOM 206 CA ASN A 13 -5.954 -0.674 -6.363 1.00 0.00 C ATOM 207 C ASN A 13 -5.401 -1.966 -5.697 1.00 0.00 C ATOM 208 O ASN A 13 -4.362 -1.945 -5.066 1.00 0.00 O ATOM 209 CB ASN A 13 -6.257 -0.882 -7.875 1.00 0.00 C ATOM 210 CG ASN A 13 -5.232 -1.811 -8.555 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.515 -2.966 -8.792 1.00 0.00 O ATOM 212 ND2 ASN A 13 -4.059 -1.356 -8.893 1.00 0.00 N ATOM 0 H ASN A 13 -4.201 0.470 -6.855 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.885 -0.441 -5.846 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.256 -1.302 -7.988 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.259 0.084 -8.379 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.387 -1.970 -9.353 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.813 -0.386 -8.697 1.00 0.00 H new ATOM 219 N SER A 14 -6.111 -3.086 -5.833 1.00 0.00 N ATOM 220 CA SER A 14 -5.667 -4.398 -5.213 1.00 0.00 C ATOM 221 C SER A 14 -4.308 -4.862 -5.791 1.00 0.00 C ATOM 222 O SER A 14 -3.417 -5.227 -5.041 1.00 0.00 O ATOM 223 CB SER A 14 -6.731 -5.481 -5.464 1.00 0.00 C ATOM 224 OG SER A 14 -7.031 -5.554 -6.857 1.00 0.00 O ATOM 0 H SER A 14 -6.987 -3.143 -6.353 1.00 0.00 H new ATOM 0 HA SER A 14 -5.547 -4.240 -4.141 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.370 -6.447 -5.110 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.635 -5.252 -4.900 1.00 0.00 H new ATOM 0 HG SER A 14 -7.708 -6.246 -7.010 1.00 0.00 H new ATOM 230 N MET A 15 -4.140 -4.829 -7.110 1.00 0.00 N ATOM 231 CA MET A 15 -2.826 -5.239 -7.749 1.00 0.00 C ATOM 232 C MET A 15 -1.696 -4.295 -7.282 1.00 0.00 C ATOM 233 O MET A 15 -0.547 -4.693 -7.228 1.00 0.00 O ATOM 234 CB MET A 15 -2.946 -5.183 -9.280 1.00 0.00 C ATOM 235 CG MET A 15 -3.824 -6.336 -9.777 1.00 0.00 C ATOM 236 SD MET A 15 -3.946 -6.266 -11.581 1.00 0.00 S ATOM 237 CE MET A 15 -5.053 -7.682 -11.790 1.00 0.00 C ATOM 0 H MET A 15 -4.859 -4.535 -7.771 1.00 0.00 H new ATOM 0 HA MET A 15 -2.590 -6.259 -7.446 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.376 -4.229 -9.585 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.957 -5.246 -9.734 1.00 0.00 H new ATOM 0 HG2 MET A 15 -3.399 -7.291 -9.467 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.817 -6.270 -9.332 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.266 -7.824 -12.850 1.00 0.00 H new ATOM 0 HE2 MET A 15 -4.577 -8.578 -11.392 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.984 -7.498 -11.255 1.00 0.00 H new ATOM 247 N GLU A 16 -2.023 -3.069 -6.901 1.00 0.00 N ATOM 248 CA GLU A 16 -0.990 -2.129 -6.367 1.00 0.00 C ATOM 249 C GLU A 16 -0.801 -2.444 -4.867 1.00 0.00 C ATOM 250 O GLU A 16 0.298 -2.410 -4.375 1.00 0.00 O ATOM 251 CB GLU A 16 -1.468 -0.680 -6.510 1.00 0.00 C ATOM 252 CG GLU A 16 -1.134 -0.134 -7.902 1.00 0.00 C ATOM 253 CD GLU A 16 -1.725 1.274 -8.046 1.00 0.00 C ATOM 254 OE1 GLU A 16 -2.907 1.375 -8.340 1.00 0.00 O ATOM 255 OE2 GLU A 16 -0.991 2.227 -7.847 1.00 0.00 O ATOM 0 H GLU A 16 -2.968 -2.687 -6.941 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.058 -2.249 -6.919 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.544 -0.629 -6.342 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.997 -0.059 -5.748 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.054 -0.104 -8.045 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.539 -0.792 -8.671 1.00 0.00 H new ATOM 262 N ARG A 17 -1.896 -2.744 -4.160 1.00 0.00 N ATOM 263 CA ARG A 17 -1.884 -3.067 -2.679 1.00 0.00 C ATOM 264 C ARG A 17 -0.879 -4.162 -2.346 1.00 0.00 C ATOM 265 O ARG A 17 -0.041 -3.988 -1.496 1.00 0.00 O ATOM 266 CB ARG A 17 -3.320 -3.487 -2.273 1.00 0.00 C ATOM 267 CG ARG A 17 -3.425 -3.789 -0.772 1.00 0.00 C ATOM 268 CD ARG A 17 -3.554 -2.482 0.013 1.00 0.00 C ATOM 269 NE ARG A 17 -4.834 -2.475 0.777 1.00 0.00 N ATOM 270 CZ ARG A 17 -4.824 -2.355 2.076 1.00 0.00 C ATOM 271 NH1 ARG A 17 -4.700 -3.421 2.828 1.00 0.00 N ATOM 272 NH2 ARG A 17 -4.940 -1.167 2.620 1.00 0.00 N ATOM 0 H ARG A 17 -2.828 -2.777 -4.573 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.573 -2.187 -2.116 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.018 -2.691 -2.533 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.615 -4.368 -2.842 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.288 -4.426 -0.580 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.544 -4.338 -0.440 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.712 -2.373 0.696 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.523 -1.633 -0.670 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.721 -2.564 0.282 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.612 -4.341 2.397 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.692 -3.330 3.844 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.037 -0.342 2.028 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.933 -1.068 3.635 1.00 0.00 H new ATOM 286 N VAL A 18 -0.965 -5.256 -3.021 1.00 0.00 N ATOM 287 CA VAL A 18 -0.018 -6.423 -2.813 1.00 0.00 C ATOM 288 C VAL A 18 1.468 -5.953 -2.810 1.00 0.00 C ATOM 289 O VAL A 18 2.251 -6.350 -1.964 1.00 0.00 O ATOM 290 CB VAL A 18 -0.278 -7.432 -3.948 1.00 0.00 C ATOM 291 CG1 VAL A 18 -0.044 -6.730 -5.278 1.00 0.00 C ATOM 292 CG2 VAL A 18 0.652 -8.643 -3.842 1.00 0.00 C ATOM 0 H VAL A 18 -1.670 -5.419 -3.740 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.197 -6.886 -1.842 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.305 -7.791 -3.873 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.223 -7.429 -6.095 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.726 -5.884 -5.368 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.985 -6.373 -5.325 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.442 -9.335 -4.657 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.689 -8.312 -3.904 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.488 -9.145 -2.889 1.00 0.00 H new ATOM 302 N GLU A 19 1.813 -5.081 -3.729 1.00 0.00 N ATOM 303 CA GLU A 19 3.206 -4.508 -3.815 1.00 0.00 C ATOM 304 C GLU A 19 3.334 -3.346 -2.818 1.00 0.00 C ATOM 305 O GLU A 19 4.379 -3.128 -2.236 1.00 0.00 O ATOM 306 CB GLU A 19 3.484 -4.025 -5.255 1.00 0.00 C ATOM 307 CG GLU A 19 4.903 -3.422 -5.377 1.00 0.00 C ATOM 308 CD GLU A 19 5.973 -4.466 -5.025 1.00 0.00 C ATOM 309 OE1 GLU A 19 6.209 -5.347 -5.836 1.00 0.00 O ATOM 310 OE2 GLU A 19 6.541 -4.364 -3.949 1.00 0.00 O ATOM 0 H GLU A 19 1.174 -4.731 -4.443 1.00 0.00 H new ATOM 0 HA GLU A 19 3.939 -5.274 -3.563 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.380 -4.860 -5.948 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.743 -3.279 -5.541 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.063 -3.060 -6.393 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.996 -2.562 -4.714 1.00 0.00 H new ATOM 317 N TRP A 20 2.246 -2.644 -2.604 1.00 0.00 N ATOM 318 CA TRP A 20 2.183 -1.515 -1.623 1.00 0.00 C ATOM 319 C TRP A 20 2.556 -2.079 -0.264 1.00 0.00 C ATOM 320 O TRP A 20 3.458 -1.588 0.389 1.00 0.00 O ATOM 321 CB TRP A 20 0.742 -0.868 -1.715 1.00 0.00 C ATOM 322 CG TRP A 20 -0.008 -0.517 -0.422 1.00 0.00 C ATOM 323 CD1 TRP A 20 -1.341 -0.591 -0.281 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.458 0.049 0.824 1.00 0.00 C ATOM 325 NE1 TRP A 20 -1.701 -0.163 0.989 1.00 0.00 N ATOM 326 CE2 TRP A 20 -0.620 0.256 1.699 1.00 0.00 C ATOM 327 CE3 TRP A 20 1.693 0.367 1.251 1.00 0.00 C ATOM 328 CZ2 TRP A 20 -0.437 0.790 2.975 1.00 0.00 C ATOM 329 CZ3 TRP A 20 1.925 0.906 2.521 1.00 0.00 C ATOM 330 CH2 TRP A 20 0.850 1.126 3.388 1.00 0.00 C ATOM 0 H TRP A 20 1.366 -2.816 -3.089 1.00 0.00 H new ATOM 0 HA TRP A 20 2.885 -0.707 -1.828 1.00 0.00 H new ATOM 0 HB2 TRP A 20 0.830 0.047 -2.301 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.112 -1.551 -2.284 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -2.029 -0.932 -1.041 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.657 -0.163 1.345 1.00 0.00 H new ATOM 0 HE3 TRP A 20 2.533 0.201 0.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.281 0.941 3.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.930 1.151 2.831 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.016 1.552 4.367 1.00 0.00 H new ATOM 341 N LEU A 21 1.932 -3.148 0.122 1.00 0.00 N ATOM 342 CA LEU A 21 2.277 -3.769 1.442 1.00 0.00 C ATOM 343 C LEU A 21 3.708 -4.329 1.449 1.00 0.00 C ATOM 344 O LEU A 21 4.372 -4.311 2.474 1.00 0.00 O ATOM 345 CB LEU A 21 1.279 -4.880 1.823 1.00 0.00 C ATOM 346 CG LEU A 21 -0.034 -4.309 2.403 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.231 -3.167 3.392 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.909 -3.787 1.278 1.00 0.00 C ATOM 0 H LEU A 21 1.202 -3.623 -0.408 1.00 0.00 H new ATOM 0 HA LEU A 21 2.214 -2.975 2.186 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.054 -5.482 0.943 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.739 -5.544 2.554 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.536 -5.118 2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.717 -2.792 3.778 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.839 -3.535 4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.760 -2.361 2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.834 -3.385 1.693 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.380 -3.000 0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.143 -4.601 0.591 1.00 0.00 H new ATOM 360 N ARG A 22 4.191 -4.776 0.315 1.00 0.00 N ATOM 361 CA ARG A 22 5.603 -5.291 0.216 1.00 0.00 C ATOM 362 C ARG A 22 6.552 -4.107 0.484 1.00 0.00 C ATOM 363 O ARG A 22 7.426 -4.189 1.330 1.00 0.00 O ATOM 364 CB ARG A 22 5.859 -5.866 -1.187 1.00 0.00 C ATOM 365 CG ARG A 22 5.998 -7.394 -1.112 1.00 0.00 C ATOM 366 CD ARG A 22 5.252 -8.053 -2.285 1.00 0.00 C ATOM 367 NE ARG A 22 5.771 -7.530 -3.591 1.00 0.00 N ATOM 368 CZ ARG A 22 6.961 -7.871 -4.021 1.00 0.00 C ATOM 369 NH1 ARG A 22 7.121 -8.996 -4.673 1.00 0.00 N ATOM 370 NH2 ARG A 22 7.983 -7.077 -3.809 1.00 0.00 N ATOM 0 H ARG A 22 3.665 -4.808 -0.558 1.00 0.00 H new ATOM 0 HA ARG A 22 5.770 -6.086 0.942 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.039 -5.600 -1.853 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.765 -5.430 -1.608 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.051 -7.672 -1.139 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.596 -7.757 -0.166 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.378 -9.135 -2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.184 -7.853 -2.204 1.00 0.00 H new ATOM 0 HE ARG A 22 5.192 -6.903 -4.150 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.320 -9.604 -4.845 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.046 -9.264 -5.009 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.850 -6.197 -3.311 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.911 -7.340 -4.142 1.00 0.00 H new ATOM 384 N LYS A 23 6.331 -2.988 -0.197 1.00 0.00 N ATOM 385 CA LYS A 23 7.154 -1.752 0.032 1.00 0.00 C ATOM 386 C LYS A 23 6.912 -1.229 1.465 1.00 0.00 C ATOM 387 O LYS A 23 7.804 -0.683 2.066 1.00 0.00 O ATOM 388 CB LYS A 23 6.758 -0.667 -0.979 1.00 0.00 C ATOM 389 CG LYS A 23 7.555 -0.851 -2.275 1.00 0.00 C ATOM 390 CD LYS A 23 7.657 0.491 -3.014 1.00 0.00 C ATOM 391 CE LYS A 23 9.047 0.634 -3.648 1.00 0.00 C ATOM 392 NZ LYS A 23 9.988 1.265 -2.675 1.00 0.00 N ATOM 0 H LYS A 23 5.606 -2.887 -0.907 1.00 0.00 H new ATOM 0 HA LYS A 23 8.209 -1.996 -0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.690 -0.723 -1.187 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.950 0.321 -0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.552 -1.230 -2.050 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.069 -1.591 -2.910 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.888 0.551 -3.785 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.478 1.313 -2.320 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.422 -0.345 -3.947 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.983 1.241 -4.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.966 1.016 -2.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.875 2.298 -2.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.779 0.920 -1.716 1.00 0.00 H new ATOM 406 N LYS A 24 5.710 -1.419 2.016 1.00 0.00 N ATOM 407 CA LYS A 24 5.385 -0.966 3.423 1.00 0.00 C ATOM 408 C LYS A 24 6.486 -1.428 4.410 1.00 0.00 C ATOM 409 O LYS A 24 6.868 -0.685 5.296 1.00 0.00 O ATOM 410 CB LYS A 24 4.032 -1.573 3.843 1.00 0.00 C ATOM 411 CG LYS A 24 3.424 -0.783 5.007 1.00 0.00 C ATOM 412 CD LYS A 24 1.967 -1.219 5.215 1.00 0.00 C ATOM 413 CE LYS A 24 1.365 -0.477 6.415 1.00 0.00 C ATOM 414 NZ LYS A 24 0.361 -1.348 7.097 1.00 0.00 N ATOM 0 H LYS A 24 4.935 -1.876 1.536 1.00 0.00 H new ATOM 0 HA LYS A 24 5.333 0.123 3.445 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.346 -1.568 2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.170 -2.614 4.136 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.000 -0.954 5.917 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.469 0.286 4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.384 -1.010 4.318 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.921 -2.295 5.382 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.153 -0.198 7.115 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.892 0.447 6.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.044 -0.841 7.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.397 -1.593 6.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.824 -2.218 7.428 1.00 0.00 H new ATOM 428 N LEU A 25 7.001 -2.640 4.241 1.00 0.00 N ATOM 429 CA LEU A 25 8.087 -3.162 5.141 1.00 0.00 C ATOM 430 C LEU A 25 9.485 -2.773 4.596 1.00 0.00 C ATOM 431 O LEU A 25 10.384 -2.487 5.369 1.00 0.00 O ATOM 432 CB LEU A 25 7.975 -4.693 5.232 1.00 0.00 C ATOM 433 CG LEU A 25 8.804 -5.214 6.419 1.00 0.00 C ATOM 434 CD1 LEU A 25 7.937 -6.114 7.303 1.00 0.00 C ATOM 435 CD2 LEU A 25 10.003 -6.016 5.900 1.00 0.00 C ATOM 0 H LEU A 25 6.708 -3.289 3.510 1.00 0.00 H new ATOM 0 HA LEU A 25 7.968 -2.720 6.130 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.931 -4.983 5.352 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.327 -5.147 4.306 1.00 0.00 H new ATOM 0 HG LEU A 25 9.159 -4.365 7.004 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.529 -6.480 8.142 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.088 -5.544 7.680 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.576 -6.960 6.718 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.588 -6.383 6.743 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.648 -6.861 5.310 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.627 -5.375 5.277 1.00 0.00 H new ATOM 447 N GLN A 26 9.676 -2.768 3.280 1.00 0.00 N ATOM 448 CA GLN A 26 11.023 -2.406 2.684 1.00 0.00 C ATOM 449 C GLN A 26 11.247 -0.874 2.575 1.00 0.00 C ATOM 450 O GLN A 26 12.294 -0.435 2.122 1.00 0.00 O ATOM 451 CB GLN A 26 11.131 -3.019 1.279 1.00 0.00 C ATOM 452 CG GLN A 26 11.517 -4.504 1.371 1.00 0.00 C ATOM 453 CD GLN A 26 10.278 -5.381 1.139 1.00 0.00 C ATOM 454 OE1 GLN A 26 9.855 -5.569 0.015 1.00 0.00 O ATOM 455 NE2 GLN A 26 9.674 -5.930 2.158 1.00 0.00 N ATOM 0 H GLN A 26 8.956 -2.999 2.595 1.00 0.00 H new ATOM 0 HA GLN A 26 11.786 -2.802 3.354 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.180 -2.915 0.756 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.876 -2.478 0.696 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.282 -4.737 0.630 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.946 -4.717 2.350 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.025 -5.775 3.103 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.851 -6.514 2.009 1.00 0.00 H new ATOM 464 N ASP A 27 10.285 -0.073 2.969 1.00 0.00 N ATOM 465 CA ASP A 27 10.414 1.425 2.878 1.00 0.00 C ATOM 466 C ASP A 27 10.542 2.070 4.283 1.00 0.00 C ATOM 467 O ASP A 27 10.871 3.243 4.379 1.00 0.00 O ATOM 468 CB ASP A 27 9.167 1.996 2.159 1.00 0.00 C ATOM 469 CG ASP A 27 9.150 1.659 0.640 1.00 0.00 C ATOM 470 OD1 ASP A 27 9.756 0.677 0.223 1.00 0.00 O ATOM 471 OD2 ASP A 27 8.507 2.395 -0.087 1.00 0.00 O ATOM 0 H ASP A 27 9.399 -0.396 3.357 1.00 0.00 H new ATOM 0 HA ASP A 27 11.318 1.660 2.317 1.00 0.00 H new ATOM 0 HB2 ASP A 27 8.267 1.597 2.627 1.00 0.00 H new ATOM 0 HB3 ASP A 27 9.140 3.078 2.288 1.00 0.00 H new ATOM 476 N VAL A 28 10.293 1.329 5.371 1.00 0.00 N ATOM 477 CA VAL A 28 10.408 1.918 6.768 1.00 0.00 C ATOM 478 C VAL A 28 11.833 2.430 7.036 1.00 0.00 C ATOM 479 O VAL A 28 12.020 3.475 7.636 1.00 0.00 O ATOM 480 CB VAL A 28 10.007 0.886 7.852 1.00 0.00 C ATOM 481 CG1 VAL A 28 8.548 0.465 7.651 1.00 0.00 C ATOM 482 CG2 VAL A 28 10.910 -0.360 7.790 1.00 0.00 C ATOM 0 H VAL A 28 10.017 0.347 5.345 1.00 0.00 H new ATOM 0 HA VAL A 28 9.717 2.759 6.820 1.00 0.00 H new ATOM 0 HB VAL A 28 10.127 1.355 8.829 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.270 -0.261 8.415 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.903 1.340 7.730 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.432 0.016 6.665 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.607 -1.068 8.561 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.816 -0.829 6.810 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.947 -0.066 7.954 1.00 0.00 H new ATOM 492 N HIS A 29 12.816 1.714 6.554 1.00 0.00 N ATOM 493 CA HIS A 29 14.248 2.132 6.712 1.00 0.00 C ATOM 494 C HIS A 29 14.748 2.725 5.365 1.00 0.00 C ATOM 495 O HIS A 29 15.902 2.561 4.995 1.00 0.00 O ATOM 496 CB HIS A 29 15.088 0.904 7.121 1.00 0.00 C ATOM 497 CG HIS A 29 16.284 1.344 7.928 1.00 0.00 C ATOM 498 ND1 HIS A 29 17.439 1.830 7.334 1.00 0.00 N ATOM 499 CD2 HIS A 29 16.519 1.377 9.280 1.00 0.00 C ATOM 500 CE1 HIS A 29 18.306 2.131 8.316 1.00 0.00 C ATOM 501 NE2 HIS A 29 17.796 1.874 9.523 1.00 0.00 N ATOM 0 H HIS A 29 12.687 0.839 6.047 1.00 0.00 H new ATOM 0 HA HIS A 29 14.345 2.892 7.487 1.00 0.00 H new ATOM 0 HB2 HIS A 29 14.479 0.214 7.705 1.00 0.00 H new ATOM 0 HB3 HIS A 29 15.417 0.365 6.232 1.00 0.00 H new ATOM 0 HD1 HIS A 29 17.601 1.939 6.333 1.00 0.00 H new ATOM 0 HD2 HIS A 29 15.819 1.064 10.040 1.00 0.00 H new ATOM 0 HE1 HIS A 29 19.295 2.532 8.149 1.00 0.00 H new ATOM 509 N ASN A 30 13.864 3.416 4.633 1.00 0.00 N ATOM 510 CA ASN A 30 14.209 4.042 3.303 1.00 0.00 C ATOM 511 C ASN A 30 14.424 2.959 2.220 1.00 0.00 C ATOM 512 O ASN A 30 14.808 1.835 2.503 1.00 0.00 O ATOM 513 CB ASN A 30 15.468 4.930 3.421 1.00 0.00 C ATOM 514 CG ASN A 30 15.572 5.864 2.204 1.00 0.00 C ATOM 515 OD1 ASN A 30 16.428 5.685 1.361 1.00 0.00 O ATOM 516 ND2 ASN A 30 14.729 6.851 2.068 1.00 0.00 N ATOM 0 H ASN A 30 12.897 3.568 4.921 1.00 0.00 H new ATOM 0 HA ASN A 30 13.368 4.668 3.005 1.00 0.00 H new ATOM 0 HB2 ASN A 30 15.423 5.518 4.338 1.00 0.00 H new ATOM 0 HB3 ASN A 30 16.359 4.305 3.487 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.791 7.467 1.257 1.00 0.00 H new ATOM 0 HD22 ASN A 30 14.008 7.007 2.772 1.00 0.00 H new ATOM 523 N PHE A 31 14.189 3.321 0.976 1.00 0.00 N ATOM 524 CA PHE A 31 14.378 2.372 -0.172 1.00 0.00 C ATOM 525 C PHE A 31 15.325 3.048 -1.191 1.00 0.00 C ATOM 526 O PHE A 31 14.961 3.297 -2.329 1.00 0.00 O ATOM 527 CB PHE A 31 13.003 1.998 -0.803 1.00 0.00 C ATOM 528 CG PHE A 31 12.136 3.228 -1.063 1.00 0.00 C ATOM 529 CD1 PHE A 31 11.403 3.807 -0.019 1.00 0.00 C ATOM 530 CD2 PHE A 31 12.060 3.774 -2.351 1.00 0.00 C ATOM 531 CE1 PHE A 31 10.602 4.926 -0.261 1.00 0.00 C ATOM 532 CE2 PHE A 31 11.259 4.894 -2.591 1.00 0.00 C ATOM 533 CZ PHE A 31 10.530 5.470 -1.547 1.00 0.00 C ATOM 0 H PHE A 31 13.869 4.251 0.705 1.00 0.00 H new ATOM 0 HA PHE A 31 14.825 1.437 0.165 1.00 0.00 H new ATOM 0 HB2 PHE A 31 13.167 1.466 -1.740 1.00 0.00 H new ATOM 0 HB3 PHE A 31 12.473 1.316 -0.138 1.00 0.00 H new ATOM 0 HD1 PHE A 31 11.457 3.388 0.975 1.00 0.00 H new ATOM 0 HD2 PHE A 31 12.621 3.329 -3.159 1.00 0.00 H new ATOM 0 HE1 PHE A 31 10.038 5.371 0.546 1.00 0.00 H new ATOM 0 HE2 PHE A 31 11.203 5.315 -3.584 1.00 0.00 H new ATOM 0 HZ PHE A 31 9.911 6.335 -1.734 1.00 0.00 H new ATOM 543 N VAL A 32 16.543 3.368 -0.741 1.00 0.00 N ATOM 544 CA VAL A 32 17.595 4.069 -1.587 1.00 0.00 C ATOM 545 C VAL A 32 16.976 5.244 -2.394 1.00 0.00 C ATOM 546 O VAL A 32 17.225 5.407 -3.581 1.00 0.00 O ATOM 547 CB VAL A 32 18.357 3.067 -2.506 1.00 0.00 C ATOM 548 CG1 VAL A 32 19.133 2.068 -1.641 1.00 0.00 C ATOM 549 CG2 VAL A 32 17.404 2.288 -3.428 1.00 0.00 C ATOM 0 H VAL A 32 16.855 3.163 0.208 1.00 0.00 H new ATOM 0 HA VAL A 32 18.333 4.496 -0.908 1.00 0.00 H new ATOM 0 HB VAL A 32 19.035 3.648 -3.131 1.00 0.00 H new ATOM 0 HG11 VAL A 32 19.666 1.367 -2.284 1.00 0.00 H new ATOM 0 HG12 VAL A 32 19.848 2.605 -1.018 1.00 0.00 H new ATOM 0 HG13 VAL A 32 18.438 1.520 -1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 32 17.979 1.602 -4.050 1.00 0.00 H new ATOM 0 HG22 VAL A 32 16.695 1.722 -2.824 1.00 0.00 H new ATOM 0 HG23 VAL A 32 16.862 2.987 -4.065 1.00 0.00 H new ATOM 559 N ALA A 33 16.167 6.063 -1.733 1.00 0.00 N ATOM 560 CA ALA A 33 15.512 7.230 -2.410 1.00 0.00 C ATOM 561 C ALA A 33 15.358 8.384 -1.401 1.00 0.00 C ATOM 562 O ALA A 33 14.486 8.349 -0.545 1.00 0.00 O ATOM 563 CB ALA A 33 14.136 6.803 -2.941 1.00 0.00 C ATOM 0 H ALA A 33 15.937 5.963 -0.744 1.00 0.00 H new ATOM 0 HA ALA A 33 16.126 7.567 -3.245 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.657 7.649 -3.434 1.00 0.00 H new ATOM 0 HB2 ALA A 33 14.258 5.989 -3.655 1.00 0.00 H new ATOM 0 HB3 ALA A 33 13.514 6.467 -2.111 1.00 0.00 H new ATOM 569 N LEU A 34 16.218 9.396 -1.507 1.00 0.00 N ATOM 570 CA LEU A 34 16.200 10.598 -0.585 1.00 0.00 C ATOM 571 C LEU A 34 16.759 10.223 0.809 1.00 0.00 C ATOM 572 O LEU A 34 17.827 10.711 1.134 1.00 0.00 O ATOM 573 CB LEU A 34 14.774 11.190 -0.468 1.00 0.00 C ATOM 574 CG LEU A 34 14.851 12.660 -0.028 1.00 0.00 C ATOM 575 CD1 LEU A 34 15.074 13.559 -1.250 1.00 0.00 C ATOM 576 CD2 LEU A 34 13.542 13.058 0.659 1.00 0.00 C ATOM 577 OXT LEU A 34 16.121 9.462 1.525 1.00 0.00 O ATOM 0 H LEU A 34 16.950 9.434 -2.216 1.00 0.00 H new ATOM 0 HA LEU A 34 16.843 11.365 -1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 34 14.260 11.115 -1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 34 14.191 10.616 0.252 1.00 0.00 H new ATOM 0 HG LEU A 34 15.682 12.781 0.666 1.00 0.00 H new ATOM 0 HD11 LEU A 34 15.128 14.600 -0.931 1.00 0.00 H new ATOM 0 HD12 LEU A 34 16.007 13.281 -1.741 1.00 0.00 H new ATOM 0 HD13 LEU A 34 14.246 13.436 -1.948 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.597 14.101 0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.713 12.931 -0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.383 12.426 1.533 1.00 0.00 H new TER 589 LEU A 34