USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 323 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 24 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 28 MET CE :methyl -162:sc= -0.0187 (180deg=-0.269) USER MOD Single : A 1 PHE N :NH3+ -137:sc= 1.42 (180deg=-0.201) USER MOD Single : A 2 GLN : amide:sc= -0.121 K(o=-0.12,f=-1.4!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0633 X(o=-0.063,f=-0.23) USER MOD Single : A 18 SER OG : rot -73:sc= 1.14 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.789 K(o=0.79,f=-5.6!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -0.149 K(o=-0.15,f=-1.6!) USER MOD Single : A 42 GLN : amide:sc= -0.306 X(o=-0.31,f=-0.38) USER MOD Single : A 44 HIS : no HD1:sc= -1.02 K(o=-1,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -14.599 6.019 5.933 1.00 0.00 N ATOM 2 CA PHE A 1 -13.588 5.273 5.164 1.00 0.00 C ATOM 3 C PHE A 1 -13.142 6.113 3.970 1.00 0.00 C ATOM 4 O PHE A 1 -13.752 6.047 2.912 1.00 0.00 O ATOM 5 CB PHE A 1 -14.105 3.886 4.734 1.00 0.00 C ATOM 6 CG PHE A 1 -15.567 3.850 4.275 1.00 0.00 C ATOM 7 CD1 PHE A 1 -16.636 3.859 5.200 1.00 0.00 C ATOM 8 CD2 PHE A 1 -15.855 3.925 2.902 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.967 4.011 4.758 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.181 4.074 2.457 1.00 0.00 C ATOM 11 CZ PHE A 1 -18.237 4.129 3.383 1.00 0.00 C ATOM 0 H1 PHE A 1 -14.403 5.922 6.950 1.00 0.00 H new ATOM 0 H2 PHE A 1 -14.565 7.024 5.668 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.544 5.638 5.725 1.00 0.00 H new ATOM 0 HA PHE A 1 -12.724 5.087 5.802 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.477 3.517 3.923 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.986 3.196 5.569 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -16.432 3.748 6.255 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.052 3.868 2.182 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -18.776 4.037 5.473 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -17.389 4.146 1.400 1.00 0.00 H new ATOM 0 HZ PHE A 1 -19.252 4.261 3.040 1.00 0.00 H new ATOM 23 N GLN A 2 -12.099 6.930 4.170 1.00 0.00 N ATOM 24 CA GLN A 2 -11.321 7.623 3.140 1.00 0.00 C ATOM 25 C GLN A 2 -10.181 8.345 3.884 1.00 0.00 C ATOM 26 O GLN A 2 -9.042 7.878 3.891 1.00 0.00 O ATOM 27 CB GLN A 2 -12.220 8.565 2.298 1.00 0.00 C ATOM 28 CG GLN A 2 -11.952 8.488 0.780 1.00 0.00 C ATOM 29 CD GLN A 2 -11.509 9.799 0.122 1.00 0.00 C ATOM 30 OE1 GLN A 2 -11.101 10.758 0.767 1.00 0.00 O ATOM 31 NE2 GLN A 2 -11.580 9.865 -1.202 1.00 0.00 N ATOM 0 H GLN A 2 -11.758 7.135 5.109 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.898 6.936 2.407 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.265 8.319 2.486 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.069 9.591 2.633 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -11.185 7.735 0.602 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.860 8.142 0.285 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.920 9.065 -1.735 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.294 10.716 -1.686 1.00 0.00 H new ATOM 40 N GLY A 3 -10.544 9.365 4.673 1.00 0.00 N ATOM 41 CA GLY A 3 -9.616 10.224 5.409 1.00 0.00 C ATOM 42 C GLY A 3 -9.317 9.784 6.850 1.00 0.00 C ATOM 43 O GLY A 3 -8.323 10.226 7.419 1.00 0.00 O ATOM 0 H GLY A 3 -11.521 9.620 4.819 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.676 10.271 4.859 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.023 11.235 5.432 1.00 0.00 H new ATOM 47 N ASN A 4 -10.145 8.922 7.450 1.00 0.00 N ATOM 48 CA ASN A 4 -9.809 8.193 8.681 1.00 0.00 C ATOM 49 C ASN A 4 -8.633 7.205 8.463 1.00 0.00 C ATOM 50 O ASN A 4 -7.677 7.242 9.226 1.00 0.00 O ATOM 51 CB ASN A 4 -11.055 7.475 9.246 1.00 0.00 C ATOM 52 CG ASN A 4 -11.612 8.167 10.489 1.00 0.00 C ATOM 53 OD1 ASN A 4 -10.952 8.229 11.517 1.00 0.00 O ATOM 54 ND2 ASN A 4 -12.841 8.669 10.442 1.00 0.00 N ATOM 0 H ASN A 4 -11.076 8.708 7.093 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.475 8.923 9.419 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.828 7.436 8.478 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.797 6.445 9.492 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -13.243 9.112 11.268 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -13.383 8.612 9.580 1.00 0.00 H new ATOM 61 N PRO A 5 -8.674 6.310 7.449 1.00 0.00 N ATOM 62 CA PRO A 5 -7.544 5.475 7.050 1.00 0.00 C ATOM 63 C PRO A 5 -6.426 6.278 6.379 1.00 0.00 C ATOM 64 O PRO A 5 -5.292 6.194 6.856 1.00 0.00 O ATOM 65 CB PRO A 5 -8.136 4.382 6.160 1.00 0.00 C ATOM 66 CG PRO A 5 -9.414 4.968 5.594 1.00 0.00 C ATOM 67 CD PRO A 5 -9.798 6.081 6.561 1.00 0.00 C ATOM 0 HA PRO A 5 -7.046 5.034 7.914 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.444 4.107 5.364 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.339 3.477 6.733 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.259 5.356 4.587 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.199 4.214 5.528 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.044 6.992 6.015 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.684 5.802 7.131 1.00 0.00 H new ATOM 75 N CYS A 6 -6.661 6.993 5.266 1.00 0.00 N ATOM 76 CA CYS A 6 -5.533 7.521 4.503 1.00 0.00 C ATOM 77 C CYS A 6 -5.191 8.936 4.941 1.00 0.00 C ATOM 78 O CYS A 6 -5.810 9.901 4.492 1.00 0.00 O ATOM 79 CB CYS A 6 -5.702 7.325 2.990 1.00 0.00 C ATOM 80 SG CYS A 6 -4.460 6.176 2.333 1.00 0.00 S ATOM 0 H CYS A 6 -7.585 7.209 4.891 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.650 6.928 4.738 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.701 6.944 2.780 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.615 8.287 2.484 1.00 0.00 H new ATOM 85 N GLU A 7 -4.193 9.010 5.831 1.00 0.00 N ATOM 86 CA GLU A 7 -3.774 10.259 6.461 1.00 0.00 C ATOM 87 C GLU A 7 -2.246 10.426 6.563 1.00 0.00 C ATOM 88 O GLU A 7 -1.767 11.447 7.046 1.00 0.00 O ATOM 89 CB GLU A 7 -4.495 10.382 7.816 1.00 0.00 C ATOM 90 CG GLU A 7 -4.266 9.192 8.773 1.00 0.00 C ATOM 91 CD GLU A 7 -3.692 9.631 10.120 1.00 0.00 C ATOM 92 OE1 GLU A 7 -4.403 10.358 10.849 1.00 0.00 O ATOM 93 OE2 GLU A 7 -2.540 9.231 10.403 1.00 0.00 O ATOM 0 H GLU A 7 -3.654 8.198 6.133 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.069 11.090 5.820 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.164 11.297 8.308 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.565 10.487 7.636 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.210 8.673 8.935 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.586 8.479 8.306 1.00 0.00 H new ATOM 100 N CYS A 8 -1.476 9.445 6.081 1.00 0.00 N ATOM 101 CA CYS A 8 -0.015 9.393 6.170 1.00 0.00 C ATOM 102 C CYS A 8 0.708 10.319 5.161 1.00 0.00 C ATOM 103 O CYS A 8 0.101 10.747 4.175 1.00 0.00 O ATOM 104 CB CYS A 8 0.408 7.933 5.969 1.00 0.00 C ATOM 105 SG CYS A 8 1.250 7.212 7.396 1.00 0.00 S ATOM 0 H CYS A 8 -1.869 8.636 5.600 1.00 0.00 H new ATOM 0 HA CYS A 8 0.281 9.764 7.151 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.476 7.337 5.742 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.066 7.872 5.102 1.00 0.00 H new ATOM 110 N PRO A 9 2.015 10.609 5.358 1.00 0.00 N ATOM 111 CA PRO A 9 2.762 11.510 4.483 1.00 0.00 C ATOM 112 C PRO A 9 3.105 10.817 3.156 1.00 0.00 C ATOM 113 O PRO A 9 3.116 9.590 3.068 1.00 0.00 O ATOM 114 CB PRO A 9 4.038 11.866 5.259 1.00 0.00 C ATOM 115 CG PRO A 9 4.234 10.723 6.265 1.00 0.00 C ATOM 116 CD PRO A 9 2.919 9.954 6.298 1.00 0.00 C ATOM 0 HA PRO A 9 2.185 12.399 4.228 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.894 11.952 4.590 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.934 12.824 5.768 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.056 10.075 5.962 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.482 11.112 7.253 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.075 8.912 6.020 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.497 9.956 7.303 1.00 0.00 H new ATOM 124 N ARG A 10 3.515 11.598 2.138 1.00 0.00 N ATOM 125 CA ARG A 10 4.133 11.106 0.899 1.00 0.00 C ATOM 126 C ARG A 10 5.556 10.561 1.138 1.00 0.00 C ATOM 127 O ARG A 10 6.502 10.909 0.441 1.00 0.00 O ATOM 128 CB ARG A 10 4.129 12.184 -0.211 1.00 0.00 C ATOM 129 CG ARG A 10 2.742 12.600 -0.743 1.00 0.00 C ATOM 130 CD ARG A 10 2.081 13.791 -0.020 1.00 0.00 C ATOM 131 NE ARG A 10 1.654 14.827 -0.984 1.00 0.00 N ATOM 132 CZ ARG A 10 1.119 16.029 -0.720 1.00 0.00 C ATOM 133 NH1 ARG A 10 0.846 16.408 0.528 1.00 0.00 N ATOM 134 NH2 ARG A 10 0.857 16.865 -1.726 1.00 0.00 N ATOM 0 H ARG A 10 3.422 12.614 2.159 1.00 0.00 H new ATOM 0 HA ARG A 10 3.520 10.273 0.554 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.631 13.073 0.171 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.723 11.817 -1.048 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.837 12.847 -1.800 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.074 11.741 -0.676 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.219 13.442 0.549 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.782 14.222 0.695 1.00 0.00 H new ATOM 0 HE ARG A 10 1.782 14.601 -1.970 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.044 15.779 1.307 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.439 17.327 0.705 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.063 16.588 -2.686 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.450 17.781 -1.535 1.00 0.00 H new ATOM 148 N ALA A 11 5.730 9.720 2.167 1.00 0.00 N ATOM 149 CA ALA A 11 6.884 8.895 2.360 1.00 0.00 C ATOM 150 C ALA A 11 6.951 7.863 1.246 1.00 0.00 C ATOM 151 O ALA A 11 6.035 7.049 1.133 1.00 0.00 O ATOM 152 CB ALA A 11 6.838 8.232 3.735 1.00 0.00 C ATOM 0 H ALA A 11 5.033 9.607 2.903 1.00 0.00 H new ATOM 0 HA ALA A 11 7.786 9.506 2.323 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.722 7.608 3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.816 9.000 4.509 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.943 7.615 3.811 1.00 0.00 H new ATOM 158 N LEU A 12 8.010 7.882 0.449 1.00 0.00 N ATOM 159 CA LEU A 12 8.300 6.939 -0.635 1.00 0.00 C ATOM 160 C LEU A 12 8.843 5.599 -0.089 1.00 0.00 C ATOM 161 O LEU A 12 9.744 4.989 -0.666 1.00 0.00 O ATOM 162 CB LEU A 12 9.322 7.646 -1.550 1.00 0.00 C ATOM 163 CG LEU A 12 8.750 8.514 -2.682 1.00 0.00 C ATOM 164 CD1 LEU A 12 8.423 7.627 -3.892 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.533 9.380 -2.336 1.00 0.00 C ATOM 0 H LEU A 12 8.734 8.594 0.543 1.00 0.00 H new ATOM 0 HA LEU A 12 7.397 6.680 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.958 8.275 -0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.963 6.885 -1.995 1.00 0.00 H new ATOM 0 HG LEU A 12 9.540 9.233 -2.899 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.017 8.242 -4.695 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.331 7.133 -4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.688 6.875 -3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.225 9.944 -3.217 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.713 8.741 -2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.795 10.072 -1.535 1.00 0.00 H new ATOM 177 N HIS A 13 8.249 5.089 0.990 1.00 0.00 N ATOM 178 CA HIS A 13 8.609 3.807 1.596 1.00 0.00 C ATOM 179 C HIS A 13 7.957 2.686 0.769 1.00 0.00 C ATOM 180 O HIS A 13 7.045 2.052 1.264 1.00 0.00 O ATOM 181 CB HIS A 13 8.158 3.790 3.082 1.00 0.00 C ATOM 182 CG HIS A 13 9.183 4.333 4.042 1.00 0.00 C ATOM 183 ND1 HIS A 13 9.019 5.390 4.907 1.00 0.00 N ATOM 184 CD2 HIS A 13 10.430 3.806 4.251 1.00 0.00 C ATOM 185 CE1 HIS A 13 10.171 5.525 5.593 1.00 0.00 C ATOM 186 NE2 HIS A 13 11.059 4.592 5.222 1.00 0.00 N ATOM 0 H HIS A 13 7.489 5.565 1.477 1.00 0.00 H new ATOM 0 HA HIS A 13 9.688 3.654 1.590 1.00 0.00 H new ATOM 0 HB2 HIS A 13 7.241 4.372 3.179 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.917 2.766 3.366 1.00 0.00 H new ATOM 0 HD2 HIS A 13 10.850 2.942 3.757 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.354 6.283 6.341 1.00 0.00 H new ATOM 0 HE2 HIS A 13 12.008 4.478 5.578 1.00 0.00 H new ATOM 194 N ARG A 14 8.323 2.474 -0.507 1.00 0.00 N ATOM 195 CA ARG A 14 7.547 1.576 -1.395 1.00 0.00 C ATOM 196 C ARG A 14 7.485 0.144 -0.836 1.00 0.00 C ATOM 197 O ARG A 14 8.509 -0.367 -0.386 1.00 0.00 O ATOM 198 CB ARG A 14 8.141 1.556 -2.813 1.00 0.00 C ATOM 199 CG ARG A 14 7.783 2.811 -3.623 1.00 0.00 C ATOM 200 CD ARG A 14 8.272 2.740 -5.084 1.00 0.00 C ATOM 201 NE ARG A 14 7.611 1.665 -5.855 1.00 0.00 N ATOM 202 CZ ARG A 14 7.715 1.465 -7.183 1.00 0.00 C ATOM 203 NH1 ARG A 14 8.495 2.241 -7.939 1.00 0.00 N ATOM 204 NH2 ARG A 14 7.030 0.485 -7.771 1.00 0.00 N ATOM 0 H ARG A 14 9.138 2.903 -0.946 1.00 0.00 H new ATOM 0 HA ARG A 14 6.532 1.970 -1.442 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.225 1.468 -2.747 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.781 0.673 -3.341 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.702 2.948 -3.613 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.220 3.686 -3.141 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.088 3.697 -5.572 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.350 2.579 -5.095 1.00 0.00 H new ATOM 0 HE ARG A 14 7.022 1.015 -5.333 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.025 3.001 -7.513 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.561 2.074 -8.943 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.423 -0.118 -7.215 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.112 0.338 -8.777 1.00 0.00 H new ATOM 218 N VAL A 15 6.317 -0.521 -0.892 1.00 0.00 N ATOM 219 CA VAL A 15 6.089 -1.836 -0.266 1.00 0.00 C ATOM 220 C VAL A 15 5.227 -2.733 -1.125 1.00 0.00 C ATOM 221 O VAL A 15 4.517 -2.234 -1.984 1.00 0.00 O ATOM 222 CB VAL A 15 5.359 -1.739 1.085 1.00 0.00 C ATOM 223 CG1 VAL A 15 5.918 -0.621 1.924 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.837 -1.489 1.055 1.00 0.00 C ATOM 0 H VAL A 15 5.497 -0.157 -1.378 1.00 0.00 H new ATOM 0 HA VAL A 15 7.092 -2.244 -0.137 1.00 0.00 H new ATOM 0 HB VAL A 15 5.526 -2.738 1.489 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.383 -0.576 2.873 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.976 -0.801 2.112 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.800 0.325 1.395 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.456 -1.444 2.075 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.633 -0.545 0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.345 -2.301 0.520 1.00 0.00 H new ATOM 234 N CYS A 16 5.158 -4.025 -0.803 1.00 0.00 N ATOM 235 CA CYS A 16 4.301 -4.990 -1.479 1.00 0.00 C ATOM 236 C CYS A 16 3.089 -5.351 -0.601 1.00 0.00 C ATOM 237 O CYS A 16 3.221 -5.484 0.615 1.00 0.00 O ATOM 238 CB CYS A 16 5.206 -6.181 -1.836 1.00 0.00 C ATOM 239 SG CYS A 16 4.497 -7.601 -2.701 1.00 0.00 S ATOM 0 H CYS A 16 5.709 -4.435 -0.049 1.00 0.00 H new ATOM 0 HA CYS A 16 3.857 -4.595 -2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.024 -5.800 -2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.646 -6.548 -0.909 1.00 0.00 H new ATOM 244 N GLY A 17 1.910 -5.518 -1.222 1.00 0.00 N ATOM 245 CA GLY A 17 0.771 -6.250 -0.671 1.00 0.00 C ATOM 246 C GLY A 17 0.737 -7.694 -1.187 1.00 0.00 C ATOM 247 O GLY A 17 1.396 -8.015 -2.170 1.00 0.00 O ATOM 0 H GLY A 17 1.723 -5.134 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.828 -6.251 0.417 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.155 -5.743 -0.941 1.00 0.00 H new ATOM 251 N SER A 18 -0.078 -8.541 -0.543 1.00 0.00 N ATOM 252 CA SER A 18 -0.239 -9.990 -0.785 1.00 0.00 C ATOM 253 C SER A 18 -0.182 -10.424 -2.238 1.00 0.00 C ATOM 254 O SER A 18 0.454 -11.421 -2.575 1.00 0.00 O ATOM 255 CB SER A 18 -1.498 -10.488 -0.045 1.00 0.00 C ATOM 256 OG SER A 18 -2.575 -11.058 -0.795 1.00 0.00 O ATOM 0 H SER A 18 -0.684 -8.216 0.211 1.00 0.00 H new ATOM 0 HA SER A 18 0.643 -10.480 -0.371 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.176 -11.233 0.683 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.901 -9.646 0.518 1.00 0.00 H new ATOM 0 HG SER A 18 -3.044 -10.350 -1.284 1.00 0.00 H new ATOM 262 N ASP A 19 -0.800 -9.625 -3.091 1.00 0.00 N ATOM 263 CA ASP A 19 -1.063 -9.951 -4.477 1.00 0.00 C ATOM 264 C ASP A 19 0.105 -9.508 -5.357 1.00 0.00 C ATOM 265 O ASP A 19 -0.068 -9.338 -6.564 1.00 0.00 O ATOM 266 CB ASP A 19 -2.406 -9.286 -4.779 1.00 0.00 C ATOM 267 CG ASP A 19 -3.484 -10.086 -4.029 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.519 -9.945 -2.773 1.00 0.00 O ATOM 269 OD2 ASP A 19 -4.163 -10.894 -4.697 1.00 0.00 O ATOM 0 H ASP A 19 -1.143 -8.702 -2.826 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.139 -11.019 -4.684 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.403 -8.245 -4.454 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.603 -9.285 -5.851 1.00 0.00 H new ATOM 274 N GLY A 20 1.276 -9.231 -4.753 1.00 0.00 N ATOM 275 CA GLY A 20 2.345 -8.515 -5.455 1.00 0.00 C ATOM 276 C GLY A 20 2.087 -7.004 -5.518 1.00 0.00 C ATOM 277 O GLY A 20 2.900 -6.267 -6.079 1.00 0.00 O ATOM 0 H GLY A 20 1.500 -9.491 -3.792 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.294 -8.699 -4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.439 -8.908 -6.467 1.00 0.00 H new ATOM 281 N ASN A 21 0.937 -6.552 -4.998 1.00 0.00 N ATOM 282 CA ASN A 21 0.351 -5.248 -5.255 1.00 0.00 C ATOM 283 C ASN A 21 1.219 -4.169 -4.616 1.00 0.00 C ATOM 284 O ASN A 21 1.102 -3.939 -3.411 1.00 0.00 O ATOM 285 CB ASN A 21 -1.105 -5.207 -4.748 1.00 0.00 C ATOM 286 CG ASN A 21 -1.907 -4.135 -5.480 1.00 0.00 C ATOM 287 OD1 ASN A 21 -1.485 -2.995 -5.612 1.00 0.00 O ATOM 288 ND2 ASN A 21 -3.066 -4.497 -6.014 1.00 0.00 N ATOM 0 H ASN A 21 0.374 -7.116 -4.362 1.00 0.00 H new ATOM 0 HA ASN A 21 0.318 -5.058 -6.328 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.573 -6.180 -4.895 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.116 -5.007 -3.677 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.617 -3.821 -6.543 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.406 -5.451 -5.896 1.00 0.00 H new ATOM 295 N THR A 22 2.174 -3.595 -5.362 1.00 0.00 N ATOM 296 CA THR A 22 3.083 -2.635 -4.757 1.00 0.00 C ATOM 297 C THR A 22 2.261 -1.400 -4.347 1.00 0.00 C ATOM 298 O THR A 22 1.399 -0.952 -5.101 1.00 0.00 O ATOM 299 CB THR A 22 4.254 -2.241 -5.670 1.00 0.00 C ATOM 300 OG1 THR A 22 4.892 -3.392 -6.203 1.00 0.00 O ATOM 301 CG2 THR A 22 5.321 -1.438 -4.894 1.00 0.00 C ATOM 0 H THR A 22 2.328 -3.776 -6.354 1.00 0.00 H new ATOM 0 HA THR A 22 3.547 -3.101 -3.888 1.00 0.00 H new ATOM 0 HB THR A 22 3.834 -1.633 -6.471 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.633 -3.117 -6.782 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.137 -1.173 -5.566 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.872 -0.529 -4.493 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.708 -2.044 -4.075 1.00 0.00 H new ATOM 309 N TYR A 23 2.607 -0.786 -3.219 1.00 0.00 N ATOM 310 CA TYR A 23 2.059 0.452 -2.700 1.00 0.00 C ATOM 311 C TYR A 23 3.208 1.416 -2.419 1.00 0.00 C ATOM 312 O TYR A 23 4.346 1.004 -2.191 1.00 0.00 O ATOM 313 CB TYR A 23 1.263 0.173 -1.411 1.00 0.00 C ATOM 314 CG TYR A 23 -0.133 -0.389 -1.580 1.00 0.00 C ATOM 315 CD1 TYR A 23 -1.210 0.497 -1.766 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.373 -1.770 -1.453 1.00 0.00 C ATOM 317 CE1 TYR A 23 -2.526 0.012 -1.808 1.00 0.00 C ATOM 318 CE2 TYR A 23 -1.691 -2.266 -1.483 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.774 -1.372 -1.684 1.00 0.00 C ATOM 320 OH TYR A 23 -4.051 -1.838 -1.793 1.00 0.00 O ATOM 0 H TYR A 23 3.326 -1.170 -2.606 1.00 0.00 H new ATOM 0 HA TYR A 23 1.382 0.896 -3.430 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.838 -0.523 -0.800 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.189 1.104 -0.849 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.023 1.555 -1.877 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.456 -2.452 -1.332 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.350 0.698 -1.935 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.876 -3.322 -1.354 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.054 -2.812 -1.685 1.00 0.00 H new ATOM 330 N SER A 24 2.899 2.714 -2.440 1.00 0.00 N ATOM 331 CA SER A 24 3.853 3.799 -2.227 1.00 0.00 C ATOM 332 C SER A 24 4.439 3.820 -0.807 1.00 0.00 C ATOM 333 O SER A 24 5.568 4.272 -0.627 1.00 0.00 O ATOM 334 CB SER A 24 3.196 5.147 -2.545 1.00 0.00 C ATOM 335 OG SER A 24 2.173 5.452 -1.613 1.00 0.00 O ATOM 0 H SER A 24 1.950 3.047 -2.611 1.00 0.00 H new ATOM 0 HA SER A 24 4.686 3.620 -2.906 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.950 5.934 -2.532 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.779 5.123 -3.552 1.00 0.00 H new ATOM 0 HG SER A 24 1.772 6.317 -1.839 1.00 0.00 H new ATOM 341 N ASN A 25 3.684 3.316 0.180 1.00 0.00 N ATOM 342 CA ASN A 25 4.030 3.211 1.591 1.00 0.00 C ATOM 343 C ASN A 25 3.077 2.222 2.264 1.00 0.00 C ATOM 344 O ASN A 25 1.953 2.028 1.783 1.00 0.00 O ATOM 345 CB ASN A 25 4.069 4.586 2.287 1.00 0.00 C ATOM 346 CG ASN A 25 2.844 5.486 2.145 1.00 0.00 C ATOM 347 OD1 ASN A 25 1.701 5.046 2.254 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.099 6.785 2.020 1.00 0.00 N ATOM 0 H ASN A 25 2.752 2.947 -0.008 1.00 0.00 H new ATOM 0 HA ASN A 25 5.045 2.825 1.685 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.242 4.419 3.350 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.932 5.131 1.905 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.332 7.457 2.012 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.062 7.110 1.932 1.00 0.00 H new ATOM 355 N PRO A 26 3.504 1.550 3.351 1.00 0.00 N ATOM 356 CA PRO A 26 2.678 0.516 3.973 1.00 0.00 C ATOM 357 C PRO A 26 1.484 1.136 4.703 1.00 0.00 C ATOM 358 O PRO A 26 0.444 0.497 4.862 1.00 0.00 O ATOM 359 CB PRO A 26 3.609 -0.230 4.935 1.00 0.00 C ATOM 360 CG PRO A 26 4.721 0.771 5.263 1.00 0.00 C ATOM 361 CD PRO A 26 4.763 1.740 4.082 1.00 0.00 C ATOM 0 HA PRO A 26 2.252 -0.163 3.235 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.079 -0.541 5.835 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.012 -1.132 4.475 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.513 1.297 6.195 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.678 0.266 5.390 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.862 2.769 4.426 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.620 1.535 3.441 1.00 0.00 H new ATOM 369 N CYS A 27 1.626 2.409 5.085 1.00 0.00 N ATOM 370 CA CYS A 27 0.583 3.232 5.657 1.00 0.00 C ATOM 371 C CYS A 27 -0.634 3.311 4.723 1.00 0.00 C ATOM 372 O CYS A 27 -1.764 3.131 5.175 1.00 0.00 O ATOM 373 CB CYS A 27 1.181 4.603 5.998 1.00 0.00 C ATOM 374 SG CYS A 27 0.418 5.371 7.440 1.00 0.00 S ATOM 0 H CYS A 27 2.513 2.905 4.996 1.00 0.00 H new ATOM 0 HA CYS A 27 0.207 2.788 6.579 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.250 4.492 6.177 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.069 5.265 5.139 1.00 0.00 H new ATOM 379 N MET A 28 -0.424 3.513 3.413 1.00 0.00 N ATOM 380 CA MET A 28 -1.539 3.502 2.463 1.00 0.00 C ATOM 381 C MET A 28 -2.189 2.118 2.306 1.00 0.00 C ATOM 382 O MET A 28 -3.387 2.051 2.042 1.00 0.00 O ATOM 383 CB MET A 28 -1.144 4.052 1.084 1.00 0.00 C ATOM 384 CG MET A 28 -1.182 5.592 0.976 1.00 0.00 C ATOM 385 SD MET A 28 -2.240 6.308 -0.327 1.00 0.00 S ATOM 386 CE MET A 28 -1.667 5.447 -1.811 1.00 0.00 C ATOM 0 H MET A 28 0.491 3.683 2.996 1.00 0.00 H new ATOM 0 HA MET A 28 -2.281 4.169 2.901 1.00 0.00 H new ATOM 0 HB2 MET A 28 -0.138 3.708 0.844 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.813 3.631 0.333 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.511 5.990 1.936 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.163 5.945 0.817 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.985 5.997 -2.697 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.579 5.381 -1.796 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.091 4.443 -1.836 1.00 0.00 H new ATOM 396 N LEU A 29 -1.439 1.023 2.469 1.00 0.00 N ATOM 397 CA LEU A 29 -1.965 -0.338 2.372 1.00 0.00 C ATOM 398 C LEU A 29 -2.958 -0.528 3.497 1.00 0.00 C ATOM 399 O LEU A 29 -4.153 -0.637 3.252 1.00 0.00 O ATOM 400 CB LEU A 29 -0.814 -1.359 2.382 1.00 0.00 C ATOM 401 CG LEU A 29 -1.015 -2.852 2.566 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.143 -3.661 1.946 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.297 -3.302 4.010 1.00 0.00 C ATOM 0 H LEU A 29 -0.440 1.060 2.674 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.486 -0.501 1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.287 -1.236 1.436 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.131 -1.043 3.171 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.933 -3.071 2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.035 -4.726 2.097 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.203 -3.451 0.878 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.081 -3.379 2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.425 -4.384 4.035 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.460 -3.021 4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.206 -2.820 4.370 1.00 0.00 H new ATOM 415 N THR A 30 -2.497 -0.506 4.743 1.00 0.00 N ATOM 416 CA THR A 30 -3.441 -0.627 5.856 1.00 0.00 C ATOM 417 C THR A 30 -4.593 0.388 5.762 1.00 0.00 C ATOM 418 O THR A 30 -5.702 0.032 6.156 1.00 0.00 O ATOM 419 CB THR A 30 -2.751 -0.585 7.213 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.529 -1.199 8.222 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.424 0.837 7.616 1.00 0.00 C ATOM 0 H THR A 30 -1.516 -0.410 5.006 1.00 0.00 H new ATOM 0 HA THR A 30 -3.889 -1.617 5.766 1.00 0.00 H new ATOM 0 HB THR A 30 -1.823 -1.148 7.109 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.052 -1.153 9.077 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.932 0.836 8.589 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.760 1.282 6.874 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.344 1.419 7.675 1.00 0.00 H new ATOM 429 N CYS A 31 -4.384 1.578 5.159 1.00 0.00 N ATOM 430 CA CYS A 31 -5.431 2.557 5.026 1.00 0.00 C ATOM 431 C CYS A 31 -6.520 1.920 4.174 1.00 0.00 C ATOM 432 O CYS A 31 -7.602 1.653 4.675 1.00 0.00 O ATOM 433 CB CYS A 31 -4.913 3.877 4.389 1.00 0.00 C ATOM 434 SG CYS A 31 -5.332 4.358 2.666 1.00 0.00 S ATOM 0 H CYS A 31 -3.489 1.864 4.762 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.817 2.836 6.007 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.250 4.690 5.033 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.825 3.850 4.452 1.00 0.00 H new ATOM 439 N ALA A 32 -6.134 1.562 2.931 1.00 0.00 N ATOM 440 CA ALA A 32 -6.923 0.855 1.943 1.00 0.00 C ATOM 441 C ALA A 32 -7.692 -0.271 2.597 1.00 0.00 C ATOM 442 O ALA A 32 -8.891 -0.417 2.380 1.00 0.00 O ATOM 443 CB ALA A 32 -6.025 0.300 0.826 1.00 0.00 C ATOM 0 H ALA A 32 -5.200 1.781 2.585 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.629 1.558 1.502 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.638 -0.227 0.095 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.503 1.122 0.337 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.297 -0.389 1.253 1.00 0.00 H new ATOM 449 N LYS A 33 -6.959 -1.094 3.339 1.00 0.00 N ATOM 450 CA LYS A 33 -7.481 -2.267 4.004 1.00 0.00 C ATOM 451 C LYS A 33 -8.721 -1.912 4.824 1.00 0.00 C ATOM 452 O LYS A 33 -9.814 -2.384 4.506 1.00 0.00 O ATOM 453 CB LYS A 33 -6.368 -2.938 4.820 1.00 0.00 C ATOM 454 CG LYS A 33 -6.725 -4.416 4.985 1.00 0.00 C ATOM 455 CD LYS A 33 -5.600 -5.172 5.674 1.00 0.00 C ATOM 456 CE LYS A 33 -6.163 -6.435 6.324 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.717 -6.172 7.670 1.00 0.00 N ATOM 0 H LYS A 33 -5.961 -0.954 3.494 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.813 -3.000 3.269 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.408 -2.832 4.314 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.269 -2.459 5.794 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.642 -4.510 5.567 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.921 -4.858 4.008 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.827 -5.435 4.951 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.130 -4.540 6.428 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.943 -6.852 5.687 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.376 -7.185 6.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.087 -7.057 8.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.968 -5.798 8.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.486 -5.476 7.599 1.00 0.00 H new ATOM 471 N HIS A 34 -8.533 -1.052 5.834 1.00 0.00 N ATOM 472 CA HIS A 34 -9.609 -0.493 6.662 1.00 0.00 C ATOM 473 C HIS A 34 -10.560 0.449 5.899 1.00 0.00 C ATOM 474 O HIS A 34 -11.609 0.799 6.441 1.00 0.00 O ATOM 475 CB HIS A 34 -9.014 0.248 7.874 1.00 0.00 C ATOM 476 CG HIS A 34 -9.154 -0.520 9.167 1.00 0.00 C ATOM 477 ND1 HIS A 34 -10.131 -0.336 10.119 1.00 0.00 N ATOM 478 CD2 HIS A 34 -8.320 -1.510 9.616 1.00 0.00 C ATOM 479 CE1 HIS A 34 -9.880 -1.191 11.129 1.00 0.00 C ATOM 480 NE2 HIS A 34 -8.794 -1.933 10.861 1.00 0.00 N ATOM 0 H HIS A 34 -7.608 -0.718 6.104 1.00 0.00 H new ATOM 0 HA HIS A 34 -10.209 -1.343 6.987 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.958 0.446 7.689 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.506 1.215 7.978 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.452 -1.894 9.101 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -10.471 -1.269 12.030 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -8.393 -2.663 11.450 1.00 0.00 H new ATOM 488 N GLU A 35 -10.201 0.903 4.695 1.00 0.00 N ATOM 489 CA GLU A 35 -11.047 1.780 3.892 1.00 0.00 C ATOM 490 C GLU A 35 -12.108 0.922 3.196 1.00 0.00 C ATOM 491 O GLU A 35 -13.307 1.078 3.434 1.00 0.00 O ATOM 492 CB GLU A 35 -10.185 2.630 2.927 1.00 0.00 C ATOM 493 CG GLU A 35 -10.821 3.956 2.500 1.00 0.00 C ATOM 494 CD GLU A 35 -11.500 3.924 1.130 1.00 0.00 C ATOM 495 OE1 GLU A 35 -12.265 2.969 0.881 1.00 0.00 O ATOM 496 OE2 GLU A 35 -11.248 4.880 0.362 1.00 0.00 O ATOM 0 H GLU A 35 -9.312 0.670 4.252 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.572 2.504 4.516 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.228 2.839 3.405 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.974 2.040 2.035 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.557 4.249 3.249 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.051 4.727 2.491 1.00 0.00 H new ATOM 503 N GLY A 36 -11.645 -0.048 2.406 1.00 0.00 N ATOM 504 CA GLY A 36 -12.481 -0.875 1.566 1.00 0.00 C ATOM 505 C GLY A 36 -11.723 -2.032 0.921 1.00 0.00 C ATOM 506 O GLY A 36 -12.050 -2.393 -0.207 1.00 0.00 O ATOM 0 H GLY A 36 -10.653 -0.278 2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.303 -1.274 2.161 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.924 -0.258 0.784 1.00 0.00 H new ATOM 510 N ASN A 37 -10.724 -2.621 1.598 1.00 0.00 N ATOM 511 CA ASN A 37 -9.947 -3.730 1.035 1.00 0.00 C ATOM 512 C ASN A 37 -9.784 -4.829 2.088 1.00 0.00 C ATOM 513 O ASN A 37 -8.662 -5.129 2.475 1.00 0.00 O ATOM 514 CB ASN A 37 -8.589 -3.201 0.482 1.00 0.00 C ATOM 515 CG ASN A 37 -8.099 -3.943 -0.759 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.718 -4.882 -1.243 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.956 -3.531 -1.296 1.00 0.00 N ATOM 0 H ASN A 37 -10.437 -2.345 2.537 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.474 -4.175 0.191 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.692 -2.142 0.244 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.833 -3.280 1.264 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.583 -3.998 -2.122 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.451 -2.747 -0.882 1.00 0.00 H new ATOM 524 N PRO A 38 -10.851 -5.469 2.592 1.00 0.00 N ATOM 525 CA PRO A 38 -10.697 -6.390 3.716 1.00 0.00 C ATOM 526 C PRO A 38 -9.874 -7.651 3.386 1.00 0.00 C ATOM 527 O PRO A 38 -9.437 -8.347 4.300 1.00 0.00 O ATOM 528 CB PRO A 38 -12.122 -6.702 4.173 1.00 0.00 C ATOM 529 CG PRO A 38 -13.017 -6.394 2.968 1.00 0.00 C ATOM 530 CD PRO A 38 -12.241 -5.342 2.176 1.00 0.00 C ATOM 0 HA PRO A 38 -10.110 -5.934 4.513 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.217 -7.745 4.476 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -12.400 -6.094 5.034 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -13.199 -7.287 2.370 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.990 -6.017 3.282 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.344 -5.507 1.103 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.620 -4.341 2.382 1.00 0.00 H new ATOM 538 N ASP A 39 -9.637 -7.906 2.096 1.00 0.00 N ATOM 539 CA ASP A 39 -8.826 -8.972 1.514 1.00 0.00 C ATOM 540 C ASP A 39 -7.332 -8.653 1.530 1.00 0.00 C ATOM 541 O ASP A 39 -6.505 -9.562 1.490 1.00 0.00 O ATOM 542 CB ASP A 39 -9.224 -9.082 0.034 1.00 0.00 C ATOM 543 CG ASP A 39 -9.494 -10.523 -0.408 1.00 0.00 C ATOM 544 OD1 ASP A 39 -10.306 -11.186 0.275 1.00 0.00 O ATOM 545 OD2 ASP A 39 -8.926 -10.925 -1.446 1.00 0.00 O ATOM 0 H ASP A 39 -10.046 -7.317 1.370 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.997 -9.879 2.094 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -10.116 -8.481 -0.142 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.429 -8.662 -0.582 1.00 0.00 H new ATOM 550 N LEU A 40 -6.975 -7.360 1.513 1.00 0.00 N ATOM 551 CA LEU A 40 -5.591 -6.935 1.521 1.00 0.00 C ATOM 552 C LEU A 40 -5.021 -7.341 2.861 1.00 0.00 C ATOM 553 O LEU A 40 -5.763 -7.437 3.829 1.00 0.00 O ATOM 554 CB LEU A 40 -5.557 -5.422 1.220 1.00 0.00 C ATOM 555 CG LEU A 40 -4.398 -4.620 1.803 1.00 0.00 C ATOM 556 CD1 LEU A 40 -3.026 -5.049 1.307 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.504 -3.112 1.574 1.00 0.00 C ATOM 0 H LEU A 40 -7.645 -6.591 1.493 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.970 -7.402 0.756 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.546 -5.293 0.138 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.487 -4.985 1.583 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.489 -4.841 2.867 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.260 -4.427 1.771 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.854 -6.093 1.570 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.979 -4.935 0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.642 -2.615 2.019 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.529 -2.907 0.504 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.417 -2.737 2.036 1.00 0.00 H new ATOM 569 N VAL A 41 -3.712 -7.563 2.940 1.00 0.00 N ATOM 570 CA VAL A 41 -3.028 -7.902 4.170 1.00 0.00 C ATOM 571 C VAL A 41 -1.617 -7.313 4.104 1.00 0.00 C ATOM 572 O VAL A 41 -1.009 -7.280 3.028 1.00 0.00 O ATOM 573 CB VAL A 41 -3.034 -9.433 4.357 1.00 0.00 C ATOM 574 CG1 VAL A 41 -4.441 -10.024 4.480 1.00 0.00 C ATOM 575 CG2 VAL A 41 -2.350 -10.205 3.229 1.00 0.00 C ATOM 0 H VAL A 41 -3.091 -7.510 2.132 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.531 -7.481 5.040 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.476 -9.554 5.286 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.372 -11.104 4.609 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.945 -9.587 5.342 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.009 -9.802 3.576 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.398 -11.274 3.438 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.856 -9.996 2.286 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.307 -9.896 3.157 1.00 0.00 H new ATOM 585 N GLN A 42 -1.098 -6.845 5.247 1.00 0.00 N ATOM 586 CA GLN A 42 0.300 -6.460 5.393 1.00 0.00 C ATOM 587 C GLN A 42 1.133 -7.741 5.456 1.00 0.00 C ATOM 588 O GLN A 42 1.397 -8.275 6.530 1.00 0.00 O ATOM 589 CB GLN A 42 0.496 -5.555 6.624 1.00 0.00 C ATOM 590 CG GLN A 42 1.893 -4.899 6.648 1.00 0.00 C ATOM 591 CD GLN A 42 1.881 -3.543 5.941 1.00 0.00 C ATOM 592 OE1 GLN A 42 1.415 -2.556 6.496 1.00 0.00 O ATOM 593 NE2 GLN A 42 2.354 -3.460 4.702 1.00 0.00 N ATOM 0 H GLN A 42 -1.646 -6.724 6.099 1.00 0.00 H new ATOM 0 HA GLN A 42 0.631 -5.867 4.540 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -0.269 -4.778 6.627 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.357 -6.143 7.531 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.219 -4.771 7.680 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.615 -5.557 6.165 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.740 -4.287 4.247 1.00 0.00 H new ATOM 0 HE22 GLN A 42 2.331 -2.569 4.206 1.00 0.00 H new ATOM 602 N VAL A 43 1.519 -8.236 4.280 1.00 0.00 N ATOM 603 CA VAL A 43 2.445 -9.336 4.094 1.00 0.00 C ATOM 604 C VAL A 43 3.790 -8.973 4.754 1.00 0.00 C ATOM 605 O VAL A 43 4.290 -9.756 5.559 1.00 0.00 O ATOM 606 CB VAL A 43 2.569 -9.732 2.592 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.491 -10.706 2.087 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.472 -8.554 1.606 1.00 0.00 C ATOM 0 H VAL A 43 1.175 -7.859 3.396 1.00 0.00 H new ATOM 0 HA VAL A 43 2.066 -10.231 4.587 1.00 0.00 H new ATOM 0 HB VAL A 43 3.560 -10.186 2.598 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.661 -10.922 1.032 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.541 -11.632 2.659 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.506 -10.255 2.211 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.569 -8.925 0.586 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.507 -8.060 1.723 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.271 -7.842 1.811 1.00 0.00 H new ATOM 618 N HIS A 44 4.334 -7.781 4.439 1.00 0.00 N ATOM 619 CA HIS A 44 5.601 -7.178 4.894 1.00 0.00 C ATOM 620 C HIS A 44 5.722 -5.784 4.227 1.00 0.00 C ATOM 621 O HIS A 44 4.737 -5.281 3.672 1.00 0.00 O ATOM 622 CB HIS A 44 6.757 -8.177 4.627 1.00 0.00 C ATOM 623 CG HIS A 44 8.201 -7.701 4.613 1.00 0.00 C ATOM 624 ND1 HIS A 44 8.900 -7.084 5.636 1.00 0.00 N ATOM 625 CD2 HIS A 44 9.060 -7.816 3.548 1.00 0.00 C ATOM 626 CE1 HIS A 44 10.139 -6.812 5.174 1.00 0.00 C ATOM 627 NE2 HIS A 44 10.281 -7.248 3.916 1.00 0.00 N ATOM 0 H HIS A 44 3.849 -7.155 3.796 1.00 0.00 H new ATOM 0 HA HIS A 44 5.643 -6.997 5.968 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.684 -8.962 5.380 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.563 -8.643 3.661 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.831 -8.267 2.594 1.00 0.00 H new ATOM 0 HE1 HIS A 44 10.910 -6.311 5.741 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.119 -7.179 3.338 1.00 0.00 H new ATOM 635 N GLU A 45 6.885 -5.135 4.368 1.00 0.00 N ATOM 636 CA GLU A 45 7.350 -3.957 3.634 1.00 0.00 C ATOM 637 C GLU A 45 8.008 -4.427 2.309 1.00 0.00 C ATOM 638 O GLU A 45 7.829 -5.583 1.926 1.00 0.00 O ATOM 639 CB GLU A 45 8.325 -3.177 4.561 1.00 0.00 C ATOM 640 CG GLU A 45 7.804 -1.787 4.971 1.00 0.00 C ATOM 641 CD GLU A 45 8.894 -0.714 4.900 1.00 0.00 C ATOM 642 OE1 GLU A 45 9.876 -0.843 5.662 1.00 0.00 O ATOM 643 OE2 GLU A 45 8.730 0.213 4.075 1.00 0.00 O ATOM 0 H GLU A 45 7.576 -5.446 5.051 1.00 0.00 H new ATOM 0 HA GLU A 45 6.536 -3.284 3.363 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.509 -3.766 5.459 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.283 -3.062 4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.977 -1.505 4.320 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.409 -1.834 5.986 1.00 0.00 H new ATOM 650 N GLY A 46 8.777 -3.565 1.617 1.00 0.00 N ATOM 651 CA GLY A 46 9.642 -3.932 0.483 1.00 0.00 C ATOM 652 C GLY A 46 8.878 -4.169 -0.838 1.00 0.00 C ATOM 653 O GLY A 46 7.944 -4.974 -0.852 1.00 0.00 O ATOM 0 H GLY A 46 8.814 -2.570 1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.377 -3.142 0.329 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.195 -4.836 0.738 1.00 0.00 H new ATOM 657 N PRO A 47 9.183 -3.468 -1.947 1.00 0.00 N ATOM 658 CA PRO A 47 8.367 -3.550 -3.153 1.00 0.00 C ATOM 659 C PRO A 47 8.639 -4.819 -3.950 1.00 0.00 C ATOM 660 O PRO A 47 9.785 -5.206 -4.172 1.00 0.00 O ATOM 661 CB PRO A 47 8.672 -2.289 -3.952 1.00 0.00 C ATOM 662 CG PRO A 47 10.100 -1.923 -3.551 1.00 0.00 C ATOM 663 CD PRO A 47 10.269 -2.510 -2.142 1.00 0.00 C ATOM 0 HA PRO A 47 7.307 -3.607 -2.904 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.594 -2.469 -5.024 1.00 0.00 H new ATOM 0 HB3 PRO A 47 7.974 -1.487 -3.712 1.00 0.00 H new ATOM 0 HG2 PRO A 47 10.827 -2.344 -4.246 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.247 -0.843 -3.551 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.238 -2.999 -2.041 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.229 -1.723 -1.389 1.00 0.00 H new ATOM 671 N CYS A 48 7.546 -5.450 -4.388 1.00 0.00 N ATOM 672 CA CYS A 48 7.629 -6.661 -5.195 1.00 0.00 C ATOM 673 C CYS A 48 8.023 -6.344 -6.643 1.00 0.00 C ATOM 674 O CYS A 48 8.823 -7.076 -7.221 1.00 0.00 O ATOM 675 CB CYS A 48 6.313 -7.447 -5.137 1.00 0.00 C ATOM 676 SG CYS A 48 6.068 -8.468 -3.659 1.00 0.00 S ATOM 0 H CYS A 48 6.594 -5.138 -4.195 1.00 0.00 H new ATOM 0 HA CYS A 48 8.415 -7.288 -4.774 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.486 -6.740 -5.208 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.258 -8.092 -6.014 1.00 0.00 H new