USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=8 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 Single : A 1 PHE N :NH3+ 150:sc= 0.945 (180deg=0.246) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.81) 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 24 SER OG : rot 180:sc= 0.0159 USER MOD Single : A 25 ASN : amide:sc= 1.47 K(o=1.5,f=-3.7!) USER MOD Single : A 28 MET CE :methyl -171:sc= 0 (180deg=-0.0798) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0431) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -0.232 K(o=-0.23,f=-1.1) USER MOD Single : A 42 GLN : amide:sc= -0.474 K(o=-0.47,f=-1.8) USER MOD Single : A 44 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.406 5.750 3.491 1.00 0.00 N ATOM 2 CA PHE A 1 -14.036 5.203 3.542 1.00 0.00 C ATOM 3 C PHE A 1 -13.157 6.134 2.725 1.00 0.00 C ATOM 4 O PHE A 1 -13.320 6.189 1.516 1.00 0.00 O ATOM 5 CB PHE A 1 -14.001 3.741 3.087 1.00 0.00 C ATOM 6 CG PHE A 1 -15.350 3.043 3.011 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.988 2.581 4.181 1.00 0.00 C ATOM 8 CD2 PHE A 1 -15.990 2.904 1.766 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.266 2.005 4.109 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.272 2.323 1.695 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.910 1.877 2.861 1.00 0.00 C ATOM 0 H1 PHE A 1 -16.093 4.973 3.564 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.546 6.411 4.282 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.546 6.252 2.591 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.653 5.169 4.562 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.533 3.697 2.103 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.361 3.182 3.770 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.491 2.671 5.136 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.499 3.242 0.865 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.755 1.660 5.008 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -17.765 2.221 0.739 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.894 1.436 2.803 1.00 0.00 H new ATOM 23 N GLN A 2 -12.331 6.945 3.408 1.00 0.00 N ATOM 24 CA GLN A 2 -11.228 7.727 2.850 1.00 0.00 C ATOM 25 C GLN A 2 -10.517 8.428 4.019 1.00 0.00 C ATOM 26 O GLN A 2 -9.420 8.059 4.438 1.00 0.00 O ATOM 27 CB GLN A 2 -11.735 8.737 1.792 1.00 0.00 C ATOM 28 CG GLN A 2 -11.220 8.409 0.385 1.00 0.00 C ATOM 29 CD GLN A 2 -11.688 9.449 -0.634 1.00 0.00 C ATOM 30 OE1 GLN A 2 -12.841 9.868 -0.642 1.00 0.00 O ATOM 31 NE2 GLN A 2 -10.797 9.916 -1.500 1.00 0.00 N ATOM 0 H GLN A 2 -12.424 7.075 4.415 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.525 7.076 2.330 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.825 8.739 1.787 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.416 9.742 2.069 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.131 8.370 0.394 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.572 7.421 0.088 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -9.840 9.563 -1.488 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.069 10.628 -2.178 1.00 0.00 H new ATOM 40 N GLY A 3 -11.211 9.422 4.580 1.00 0.00 N ATOM 41 CA GLY A 3 -10.742 10.305 5.640 1.00 0.00 C ATOM 42 C GLY A 3 -10.955 9.668 7.005 1.00 0.00 C ATOM 43 O GLY A 3 -11.804 10.097 7.782 1.00 0.00 O ATOM 0 H GLY A 3 -12.164 9.640 4.289 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -9.684 10.523 5.496 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.273 11.255 5.590 1.00 0.00 H new ATOM 47 N ASN A 4 -10.205 8.597 7.256 1.00 0.00 N ATOM 48 CA ASN A 4 -10.037 7.911 8.535 1.00 0.00 C ATOM 49 C ASN A 4 -8.832 6.961 8.398 1.00 0.00 C ATOM 50 O ASN A 4 -7.906 7.076 9.192 1.00 0.00 O ATOM 51 CB ASN A 4 -11.332 7.184 8.987 1.00 0.00 C ATOM 52 CG ASN A 4 -11.855 7.770 10.296 1.00 0.00 C ATOM 53 OD1 ASN A 4 -11.180 7.723 11.314 1.00 0.00 O ATOM 54 ND2 ASN A 4 -13.066 8.309 10.314 1.00 0.00 N ATOM 0 H ASN A 4 -9.659 8.154 6.517 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.841 8.634 9.326 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -12.094 7.274 8.213 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.132 6.120 9.114 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -13.442 8.689 11.183 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -13.622 8.344 9.459 1.00 0.00 H new ATOM 61 N PRO A 5 -8.781 6.086 7.370 1.00 0.00 N ATOM 62 CA PRO A 5 -7.584 5.311 7.036 1.00 0.00 C ATOM 63 C PRO A 5 -6.403 6.153 6.502 1.00 0.00 C ATOM 64 O PRO A 5 -5.271 5.877 6.894 1.00 0.00 O ATOM 65 CB PRO A 5 -8.078 4.266 6.025 1.00 0.00 C ATOM 66 CG PRO A 5 -9.325 4.854 5.406 1.00 0.00 C ATOM 67 CD PRO A 5 -9.918 5.621 6.575 1.00 0.00 C ATOM 0 HA PRO A 5 -7.153 4.858 7.929 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.321 4.066 5.267 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.295 3.317 6.516 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.095 5.506 4.563 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.001 4.083 5.037 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.520 6.460 6.226 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.574 4.983 7.168 1.00 0.00 H new ATOM 75 N CYS A 6 -6.607 7.136 5.607 1.00 0.00 N ATOM 76 CA CYS A 6 -5.495 7.798 4.908 1.00 0.00 C ATOM 77 C CYS A 6 -5.169 9.175 5.501 1.00 0.00 C ATOM 78 O CYS A 6 -5.735 10.187 5.091 1.00 0.00 O ATOM 79 CB CYS A 6 -5.742 7.857 3.392 1.00 0.00 C ATOM 80 SG CYS A 6 -5.033 6.479 2.443 1.00 0.00 S ATOM 0 H CYS A 6 -7.530 7.488 5.352 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.607 7.186 5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.817 7.885 3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.332 8.791 3.009 1.00 0.00 H new ATOM 85 N GLU A 7 -4.210 9.202 6.434 1.00 0.00 N ATOM 86 CA GLU A 7 -3.745 10.391 7.163 1.00 0.00 C ATOM 87 C GLU A 7 -2.231 10.661 6.992 1.00 0.00 C ATOM 88 O GLU A 7 -1.688 11.587 7.593 1.00 0.00 O ATOM 89 CB GLU A 7 -4.137 10.246 8.650 1.00 0.00 C ATOM 90 CG GLU A 7 -3.763 8.880 9.258 1.00 0.00 C ATOM 91 CD GLU A 7 -3.581 8.946 10.777 1.00 0.00 C ATOM 92 OE1 GLU A 7 -4.509 9.442 11.455 1.00 0.00 O ATOM 93 OE2 GLU A 7 -2.508 8.500 11.242 1.00 0.00 O ATOM 0 H GLU A 7 -3.713 8.357 6.715 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.235 11.265 6.735 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.650 11.035 9.224 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.212 10.396 8.750 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.541 8.154 9.019 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.841 8.522 8.800 1.00 0.00 H new ATOM 100 N CYS A 8 -1.538 9.846 6.188 1.00 0.00 N ATOM 101 CA CYS A 8 -0.080 9.706 6.177 1.00 0.00 C ATOM 102 C CYS A 8 0.666 10.668 5.214 1.00 0.00 C ATOM 103 O CYS A 8 0.045 11.359 4.392 1.00 0.00 O ATOM 104 CB CYS A 8 0.226 8.229 5.871 1.00 0.00 C ATOM 105 SG CYS A 8 0.877 7.306 7.287 1.00 0.00 S ATOM 0 H CYS A 8 -1.995 9.245 5.503 1.00 0.00 H new ATOM 0 HA CYS A 8 0.301 10.000 7.155 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.686 7.744 5.522 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.947 8.179 5.055 1.00 0.00 H new ATOM 110 N PRO A 9 2.019 10.725 5.288 1.00 0.00 N ATOM 111 CA PRO A 9 2.837 11.574 4.425 1.00 0.00 C ATOM 112 C PRO A 9 3.138 10.887 3.080 1.00 0.00 C ATOM 113 O PRO A 9 2.993 9.669 2.937 1.00 0.00 O ATOM 114 CB PRO A 9 4.123 11.796 5.231 1.00 0.00 C ATOM 115 CG PRO A 9 4.315 10.476 5.974 1.00 0.00 C ATOM 116 CD PRO A 9 2.886 9.963 6.187 1.00 0.00 C ATOM 0 HA PRO A 9 2.336 12.507 4.168 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.970 12.017 4.581 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.024 12.634 5.921 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.910 9.772 5.392 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.833 10.623 6.922 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.823 8.896 5.971 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.579 10.097 7.224 1.00 0.00 H new ATOM 124 N ARG A 10 3.650 11.650 2.101 1.00 0.00 N ATOM 125 CA ARG A 10 4.172 11.100 0.843 1.00 0.00 C ATOM 126 C ARG A 10 5.590 10.535 1.028 1.00 0.00 C ATOM 127 O ARG A 10 6.483 10.787 0.223 1.00 0.00 O ATOM 128 CB ARG A 10 4.123 12.122 -0.316 1.00 0.00 C ATOM 129 CG ARG A 10 2.714 12.530 -0.784 1.00 0.00 C ATOM 130 CD ARG A 10 2.198 13.828 -0.148 1.00 0.00 C ATOM 131 NE ARG A 10 1.428 13.592 1.085 1.00 0.00 N ATOM 132 CZ ARG A 10 0.840 14.546 1.825 1.00 0.00 C ATOM 133 NH1 ARG A 10 1.029 15.834 1.520 1.00 0.00 N ATOM 134 NH2 ARG A 10 0.071 14.208 2.864 1.00 0.00 N ATOM 0 H ARG A 10 3.713 12.666 2.161 1.00 0.00 H new ATOM 0 HA ARG A 10 3.513 10.278 0.563 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.658 13.020 -0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.663 11.706 -1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.721 12.646 -1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.018 11.723 -0.555 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.043 14.479 0.076 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.571 14.356 -0.867 1.00 0.00 H new ATOM 0 HE ARG A 10 1.334 12.627 1.402 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.618 16.089 0.727 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.584 16.561 2.080 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.070 13.225 3.096 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.375 14.933 3.426 1.00 0.00 H new ATOM 148 N ALA A 11 5.815 9.766 2.093 1.00 0.00 N ATOM 149 CA ALA A 11 6.975 8.935 2.242 1.00 0.00 C ATOM 150 C ALA A 11 6.982 7.859 1.149 1.00 0.00 C ATOM 151 O ALA A 11 6.053 7.046 1.086 1.00 0.00 O ATOM 152 CB ALA A 11 7.022 8.319 3.647 1.00 0.00 C ATOM 0 H ALA A 11 5.173 9.713 2.884 1.00 0.00 H new ATOM 0 HA ALA A 11 7.873 9.543 2.127 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.909 7.692 3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.060 9.114 4.392 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.131 7.713 3.808 1.00 0.00 H new ATOM 158 N LEU A 12 8.018 7.859 0.317 1.00 0.00 N ATOM 159 CA LEU A 12 8.303 6.919 -0.767 1.00 0.00 C ATOM 160 C LEU A 12 8.835 5.573 -0.245 1.00 0.00 C ATOM 161 O LEU A 12 9.752 4.971 -0.806 1.00 0.00 O ATOM 162 CB LEU A 12 9.321 7.644 -1.684 1.00 0.00 C ATOM 163 CG LEU A 12 8.717 8.422 -2.870 1.00 0.00 C ATOM 164 CD1 LEU A 12 8.406 7.476 -4.038 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.477 9.270 -2.563 1.00 0.00 C ATOM 0 H LEU A 12 8.741 8.575 0.387 1.00 0.00 H new ATOM 0 HA LEU A 12 7.398 6.655 -1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.900 8.338 -1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.019 6.905 -2.076 1.00 0.00 H new ATOM 0 HG LEU A 12 9.497 9.137 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.981 8.046 -4.864 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.325 6.990 -4.367 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.692 6.719 -3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.143 9.769 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.680 8.627 -2.189 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.725 10.017 -1.809 1.00 0.00 H new ATOM 177 N HIS A 13 8.236 5.049 0.817 1.00 0.00 N ATOM 178 CA HIS A 13 8.707 3.857 1.517 1.00 0.00 C ATOM 179 C HIS A 13 8.031 2.623 0.901 1.00 0.00 C ATOM 180 O HIS A 13 7.219 1.982 1.554 1.00 0.00 O ATOM 181 CB HIS A 13 8.447 4.050 3.028 1.00 0.00 C ATOM 182 CG HIS A 13 9.495 3.448 3.930 1.00 0.00 C ATOM 183 ND1 HIS A 13 9.384 2.300 4.687 1.00 0.00 N ATOM 184 CD2 HIS A 13 10.686 4.040 4.252 1.00 0.00 C ATOM 185 CE1 HIS A 13 10.486 2.217 5.457 1.00 0.00 C ATOM 186 NE2 HIS A 13 11.307 3.255 5.225 1.00 0.00 N ATOM 0 H HIS A 13 7.391 5.448 1.226 1.00 0.00 H new ATOM 0 HA HIS A 13 9.780 3.698 1.405 1.00 0.00 H new ATOM 0 HB2 HIS A 13 8.377 5.117 3.237 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.480 3.612 3.275 1.00 0.00 H new ATOM 0 HD2 HIS A 13 11.077 4.953 3.828 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.683 1.425 6.164 1.00 0.00 H new ATOM 0 HE2 HIS A 13 12.206 3.434 5.672 1.00 0.00 H new ATOM 194 N ARG A 14 8.299 2.345 -0.383 1.00 0.00 N ATOM 195 CA ARG A 14 7.523 1.413 -1.220 1.00 0.00 C ATOM 196 C ARG A 14 7.463 -0.009 -0.653 1.00 0.00 C ATOM 197 O ARG A 14 8.477 -0.530 -0.190 1.00 0.00 O ATOM 198 CB ARG A 14 8.104 1.384 -2.643 1.00 0.00 C ATOM 199 CG ARG A 14 7.769 2.683 -3.396 1.00 0.00 C ATOM 200 CD ARG A 14 8.224 2.676 -4.857 1.00 0.00 C ATOM 201 NE ARG A 14 7.635 1.569 -5.645 1.00 0.00 N ATOM 202 CZ ARG A 14 7.932 1.258 -6.918 1.00 0.00 C ATOM 203 NH1 ARG A 14 8.685 2.077 -7.656 1.00 0.00 N ATOM 204 NH2 ARG A 14 7.500 0.115 -7.449 1.00 0.00 N ATOM 0 H ARG A 14 9.080 2.771 -0.882 1.00 0.00 H new ATOM 0 HA ARG A 14 6.499 1.785 -1.235 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.185 1.254 -2.597 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.703 0.529 -3.187 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.692 2.847 -3.360 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.237 3.523 -2.882 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.955 3.626 -5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.311 2.601 -4.892 1.00 0.00 H new ATOM 0 HE ARG A 14 6.939 0.988 -5.178 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.039 2.945 -7.254 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.907 1.835 -8.622 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.941 -0.529 -6.889 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.728 -0.117 -8.416 1.00 0.00 H new ATOM 218 N VAL A 15 6.291 -0.660 -0.753 1.00 0.00 N ATOM 219 CA VAL A 15 6.054 -1.992 -0.190 1.00 0.00 C ATOM 220 C VAL A 15 5.127 -2.854 -1.024 1.00 0.00 C ATOM 221 O VAL A 15 4.311 -2.332 -1.764 1.00 0.00 O ATOM 222 CB VAL A 15 5.433 -1.914 1.212 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.287 -1.076 2.144 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.986 -1.394 1.272 1.00 0.00 C ATOM 0 H VAL A 15 5.479 -0.270 -1.231 1.00 0.00 H new ATOM 0 HA VAL A 15 7.045 -2.446 -0.165 1.00 0.00 H new ATOM 0 HB VAL A 15 5.399 -2.955 1.534 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.822 -1.039 3.129 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.279 -1.521 2.227 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.375 -0.065 1.746 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.647 -1.380 2.308 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.945 -0.384 0.863 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.340 -2.049 0.688 1.00 0.00 H new ATOM 234 N CYS A 16 5.177 -4.167 -0.821 1.00 0.00 N ATOM 235 CA CYS A 16 4.324 -5.155 -1.455 1.00 0.00 C ATOM 236 C CYS A 16 3.107 -5.466 -0.578 1.00 0.00 C ATOM 237 O CYS A 16 3.267 -5.672 0.620 1.00 0.00 O ATOM 238 CB CYS A 16 5.214 -6.386 -1.614 1.00 0.00 C ATOM 239 SG CYS A 16 4.513 -7.825 -2.430 1.00 0.00 S ATOM 0 H CYS A 16 5.848 -4.587 -0.178 1.00 0.00 H new ATOM 0 HA CYS A 16 3.927 -4.809 -2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.104 -6.087 -2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.544 -6.691 -0.621 1.00 0.00 H new ATOM 244 N GLY A 17 1.903 -5.533 -1.164 1.00 0.00 N ATOM 245 CA GLY A 17 0.766 -6.233 -0.575 1.00 0.00 C ATOM 246 C GLY A 17 0.680 -7.650 -1.152 1.00 0.00 C ATOM 247 O GLY A 17 1.282 -7.955 -2.177 1.00 0.00 O ATOM 0 H GLY A 17 1.696 -5.099 -2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.875 -6.277 0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.156 -5.689 -0.781 1.00 0.00 H new ATOM 251 N SER A 18 -0.102 -8.501 -0.485 1.00 0.00 N ATOM 252 CA SER A 18 -0.179 -9.949 -0.692 1.00 0.00 C ATOM 253 C SER A 18 -0.226 -10.448 -2.134 1.00 0.00 C ATOM 254 O SER A 18 0.396 -11.461 -2.447 1.00 0.00 O ATOM 255 CB SER A 18 -1.360 -10.483 0.125 1.00 0.00 C ATOM 256 OG SER A 18 -2.600 -10.026 -0.378 1.00 0.00 O ATOM 0 H SER A 18 -0.731 -8.183 0.252 1.00 0.00 H new ATOM 0 HA SER A 18 0.775 -10.348 -0.348 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.344 -11.573 0.116 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.253 -10.171 1.164 1.00 0.00 H new ATOM 0 HG SER A 18 -3.328 -10.389 0.168 1.00 0.00 H new ATOM 262 N ASP A 19 -0.935 -9.737 -3.009 1.00 0.00 N ATOM 263 CA ASP A 19 -1.074 -10.063 -4.426 1.00 0.00 C ATOM 264 C ASP A 19 0.223 -9.852 -5.224 1.00 0.00 C ATOM 265 O ASP A 19 0.225 -10.044 -6.438 1.00 0.00 O ATOM 266 CB ASP A 19 -2.232 -9.226 -5.000 1.00 0.00 C ATOM 267 CG ASP A 19 -3.535 -10.027 -5.033 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.814 -10.706 -4.018 1.00 0.00 O ATOM 269 OD2 ASP A 19 -4.238 -9.928 -6.062 1.00 0.00 O ATOM 0 H ASP A 19 -1.443 -8.894 -2.743 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.294 -11.127 -4.518 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.369 -8.329 -4.396 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.980 -8.896 -6.008 1.00 0.00 H new ATOM 274 N GLY A 20 1.311 -9.405 -4.582 1.00 0.00 N ATOM 275 CA GLY A 20 2.497 -8.877 -5.260 1.00 0.00 C ATOM 276 C GLY A 20 2.360 -7.373 -5.550 1.00 0.00 C ATOM 277 O GLY A 20 3.287 -6.733 -6.043 1.00 0.00 O ATOM 0 H GLY A 20 1.391 -9.401 -3.565 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.378 -9.050 -4.642 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.653 -9.416 -6.195 1.00 0.00 H new ATOM 281 N ASN A 21 1.182 -6.821 -5.256 1.00 0.00 N ATOM 282 CA ASN A 21 0.717 -5.498 -5.604 1.00 0.00 C ATOM 283 C ASN A 21 1.459 -4.437 -4.775 1.00 0.00 C ATOM 284 O ASN A 21 1.170 -4.268 -3.594 1.00 0.00 O ATOM 285 CB ASN A 21 -0.810 -5.478 -5.386 1.00 0.00 C ATOM 286 CG ASN A 21 -1.497 -4.373 -6.177 1.00 0.00 C ATOM 287 OD1 ASN A 21 -1.089 -3.222 -6.148 1.00 0.00 O ATOM 288 ND2 ASN A 21 -2.560 -4.704 -6.899 1.00 0.00 N ATOM 0 H ASN A 21 0.480 -7.337 -4.726 1.00 0.00 H new ATOM 0 HA ASN A 21 0.927 -5.258 -6.646 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.228 -6.442 -5.676 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.021 -5.346 -4.325 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.050 -3.992 -7.441 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.887 -5.670 -6.912 1.00 0.00 H new ATOM 295 N THR A 22 2.480 -3.780 -5.355 1.00 0.00 N ATOM 296 CA THR A 22 3.247 -2.743 -4.672 1.00 0.00 C ATOM 297 C THR A 22 2.402 -1.482 -4.386 1.00 0.00 C ATOM 298 O THR A 22 1.594 -1.070 -5.211 1.00 0.00 O ATOM 299 CB THR A 22 4.520 -2.391 -5.473 1.00 0.00 C ATOM 300 OG1 THR A 22 5.200 -3.575 -5.813 1.00 0.00 O ATOM 301 CG2 THR A 22 5.521 -1.541 -4.674 1.00 0.00 C ATOM 0 H THR A 22 2.790 -3.959 -6.310 1.00 0.00 H new ATOM 0 HA THR A 22 3.547 -3.146 -3.705 1.00 0.00 H new ATOM 0 HB THR A 22 4.181 -1.827 -6.342 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.007 -3.354 -6.323 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.393 -1.328 -5.293 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.048 -0.604 -4.378 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.833 -2.087 -3.784 1.00 0.00 H new ATOM 309 N TYR A 23 2.668 -0.819 -3.256 1.00 0.00 N ATOM 310 CA TYR A 23 2.135 0.476 -2.848 1.00 0.00 C ATOM 311 C TYR A 23 3.305 1.408 -2.502 1.00 0.00 C ATOM 312 O TYR A 23 4.395 0.949 -2.149 1.00 0.00 O ATOM 313 CB TYR A 23 1.264 0.298 -1.592 1.00 0.00 C ATOM 314 CG TYR A 23 -0.097 -0.350 -1.778 1.00 0.00 C ATOM 315 CD1 TYR A 23 -0.209 -1.745 -1.931 1.00 0.00 C ATOM 316 CD2 TYR A 23 -1.264 0.439 -1.723 1.00 0.00 C ATOM 317 CE1 TYR A 23 -1.474 -2.351 -2.039 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.534 -0.159 -1.816 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.645 -1.558 -1.979 1.00 0.00 C ATOM 320 OH TYR A 23 -3.877 -2.136 -2.078 1.00 0.00 O ATOM 0 H TYR A 23 3.305 -1.203 -2.558 1.00 0.00 H new ATOM 0 HA TYR A 23 1.539 0.897 -3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.826 -0.297 -0.872 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.112 1.280 -1.144 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.682 -2.354 -1.966 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.183 1.510 -1.609 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.552 -3.421 -2.168 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.424 0.451 -1.763 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.569 -1.445 -2.016 1.00 0.00 H new ATOM 330 N SER A 24 3.062 2.723 -2.537 1.00 0.00 N ATOM 331 CA SER A 24 4.010 3.787 -2.214 1.00 0.00 C ATOM 332 C SER A 24 4.502 3.770 -0.763 1.00 0.00 C ATOM 333 O SER A 24 5.621 4.205 -0.509 1.00 0.00 O ATOM 334 CB SER A 24 3.347 5.138 -2.491 1.00 0.00 C ATOM 335 OG SER A 24 2.662 5.108 -3.725 1.00 0.00 O ATOM 0 H SER A 24 2.149 3.090 -2.806 1.00 0.00 H new ATOM 0 HA SER A 24 4.886 3.622 -2.841 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.651 5.380 -1.688 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.102 5.924 -2.506 1.00 0.00 H new ATOM 0 HG SER A 24 2.242 5.978 -3.887 1.00 0.00 H new ATOM 341 N ASN A 25 3.685 3.278 0.177 1.00 0.00 N ATOM 342 CA ASN A 25 4.032 3.101 1.586 1.00 0.00 C ATOM 343 C ASN A 25 3.013 2.157 2.241 1.00 0.00 C ATOM 344 O ASN A 25 1.883 2.054 1.752 1.00 0.00 O ATOM 345 CB ASN A 25 4.175 4.454 2.325 1.00 0.00 C ATOM 346 CG ASN A 25 3.026 5.445 2.210 1.00 0.00 C ATOM 347 OD1 ASN A 25 1.898 5.151 2.609 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.329 6.658 1.755 1.00 0.00 N ATOM 0 H ASN A 25 2.732 2.983 -0.034 1.00 0.00 H new ATOM 0 HA ASN A 25 5.016 2.638 1.659 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.333 4.244 3.383 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.078 4.943 1.959 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.615 7.386 1.727 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.276 6.860 1.434 1.00 0.00 H new ATOM 355 N PRO A 26 3.388 1.457 3.336 1.00 0.00 N ATOM 356 CA PRO A 26 2.519 0.469 3.977 1.00 0.00 C ATOM 357 C PRO A 26 1.336 1.159 4.682 1.00 0.00 C ATOM 358 O PRO A 26 0.303 0.541 4.942 1.00 0.00 O ATOM 359 CB PRO A 26 3.425 -0.300 4.941 1.00 0.00 C ATOM 360 CG PRO A 26 4.476 0.728 5.337 1.00 0.00 C ATOM 361 CD PRO A 26 4.647 1.558 4.067 1.00 0.00 C ATOM 0 HA PRO A 26 2.059 -0.214 3.262 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.873 -0.663 5.807 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.875 -1.170 4.462 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.145 1.340 6.176 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.410 0.254 5.637 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.873 2.596 4.309 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.476 1.183 3.467 1.00 0.00 H new ATOM 369 N CYS A 27 1.465 2.469 4.930 1.00 0.00 N ATOM 370 CA CYS A 27 0.399 3.306 5.442 1.00 0.00 C ATOM 371 C CYS A 27 -0.761 3.349 4.443 1.00 0.00 C ATOM 372 O CYS A 27 -1.906 3.156 4.845 1.00 0.00 O ATOM 373 CB CYS A 27 0.928 4.710 5.764 1.00 0.00 C ATOM 374 SG CYS A 27 -0.007 5.501 7.089 1.00 0.00 S ATOM 0 H CYS A 27 2.336 2.976 4.773 1.00 0.00 H new ATOM 0 HA CYS A 27 0.022 2.879 6.371 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.978 4.644 6.051 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.881 5.329 4.868 1.00 0.00 H new ATOM 379 N MET A 28 -0.487 3.553 3.146 1.00 0.00 N ATOM 380 CA MET A 28 -1.547 3.490 2.144 1.00 0.00 C ATOM 381 C MET A 28 -2.141 2.082 1.993 1.00 0.00 C ATOM 382 O MET A 28 -3.335 1.981 1.734 1.00 0.00 O ATOM 383 CB MET A 28 -1.106 4.051 0.792 1.00 0.00 C ATOM 384 CG MET A 28 -1.237 5.582 0.747 1.00 0.00 C ATOM 385 SD MET A 28 -1.862 6.255 -0.822 1.00 0.00 S ATOM 386 CE MET A 28 -0.768 5.463 -2.030 1.00 0.00 C ATOM 0 H MET A 28 0.441 3.759 2.777 1.00 0.00 H new ATOM 0 HA MET A 28 -2.343 4.133 2.520 1.00 0.00 H new ATOM 0 HB2 MET A 28 -0.071 3.768 0.599 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.710 3.610 -0.001 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.902 5.898 1.551 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.260 6.021 0.950 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.931 5.905 -3.013 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.270 5.612 -1.733 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.984 4.395 -2.071 1.00 0.00 H new ATOM 396 N LEU A 29 -1.365 1.009 2.191 1.00 0.00 N ATOM 397 CA LEU A 29 -1.882 -0.366 2.239 1.00 0.00 C ATOM 398 C LEU A 29 -2.870 -0.501 3.379 1.00 0.00 C ATOM 399 O LEU A 29 -4.044 -0.765 3.159 1.00 0.00 O ATOM 400 CB LEU A 29 -0.711 -1.350 2.353 1.00 0.00 C ATOM 401 CG LEU A 29 -0.850 -2.826 2.696 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.512 -3.510 2.508 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.395 -3.208 4.084 1.00 0.00 C ATOM 0 H LEU A 29 -0.355 1.070 2.323 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.418 -0.603 1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.191 -1.311 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.037 -0.930 3.099 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.624 -3.169 2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.424 -4.569 2.751 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.834 -3.401 1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.246 -3.046 3.167 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.434 -4.294 4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.741 -2.803 4.856 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.397 -2.798 4.207 1.00 0.00 H new ATOM 415 N THR A 30 -2.416 -0.332 4.611 1.00 0.00 N ATOM 416 CA THR A 30 -3.318 -0.525 5.747 1.00 0.00 C ATOM 417 C THR A 30 -4.516 0.431 5.644 1.00 0.00 C ATOM 418 O THR A 30 -5.637 0.034 5.971 1.00 0.00 O ATOM 419 CB THR A 30 -2.556 -0.401 7.062 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.127 -1.232 8.049 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.466 1.040 7.531 1.00 0.00 C ATOM 0 H THR A 30 -1.460 -0.070 4.851 1.00 0.00 H new ATOM 0 HA THR A 30 -3.725 -1.536 5.724 1.00 0.00 H new ATOM 0 HB THR A 30 -1.535 -0.738 6.885 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.624 -1.140 8.885 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.916 1.083 8.471 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.948 1.636 6.779 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.470 1.437 7.680 1.00 0.00 H new ATOM 429 N CYS A 31 -4.282 1.653 5.131 1.00 0.00 N ATOM 430 CA CYS A 31 -5.325 2.599 4.835 1.00 0.00 C ATOM 431 C CYS A 31 -6.338 1.923 3.928 1.00 0.00 C ATOM 432 O CYS A 31 -7.448 1.657 4.372 1.00 0.00 O ATOM 433 CB CYS A 31 -4.792 3.898 4.183 1.00 0.00 C ATOM 434 SG CYS A 31 -5.981 4.817 3.133 1.00 0.00 S ATOM 0 H CYS A 31 -3.346 1.996 4.915 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.789 2.903 5.773 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.447 4.563 4.975 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.922 3.646 3.577 1.00 0.00 H new ATOM 439 N ALA A 32 -5.934 1.593 2.697 1.00 0.00 N ATOM 440 CA ALA A 32 -6.683 0.847 1.695 1.00 0.00 C ATOM 441 C ALA A 32 -7.477 -0.271 2.348 1.00 0.00 C ATOM 442 O ALA A 32 -8.659 -0.424 2.073 1.00 0.00 O ATOM 443 CB ALA A 32 -5.757 0.285 0.627 1.00 0.00 C ATOM 0 H ALA A 32 -5.011 1.861 2.357 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.378 1.534 1.213 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.342 -0.267 -0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.233 1.103 0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.032 -0.384 1.090 1.00 0.00 H new ATOM 449 N LYS A 33 -6.777 -1.101 3.121 1.00 0.00 N ATOM 450 CA LYS A 33 -7.320 -2.272 3.785 1.00 0.00 C ATOM 451 C LYS A 33 -8.573 -1.890 4.557 1.00 0.00 C ATOM 452 O LYS A 33 -9.661 -2.354 4.219 1.00 0.00 O ATOM 453 CB LYS A 33 -6.247 -2.964 4.644 1.00 0.00 C ATOM 454 CG LYS A 33 -6.704 -4.368 5.018 1.00 0.00 C ATOM 455 CD LYS A 33 -5.591 -5.111 5.721 1.00 0.00 C ATOM 456 CE LYS A 33 -6.167 -6.358 6.409 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.969 -6.099 7.625 1.00 0.00 N ATOM 0 H LYS A 33 -5.783 -0.966 3.304 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.621 -3.013 3.044 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.306 -3.013 4.095 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.060 -2.381 5.546 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.579 -4.313 5.665 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.004 -4.911 4.122 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.822 -5.400 5.005 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.114 -4.463 6.457 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.789 -6.893 5.691 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.342 -7.020 6.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.197 -7.001 8.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.425 -5.501 8.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.850 -5.612 7.363 1.00 0.00 H new ATOM 471 N HIS A 34 -8.404 -1.006 5.543 1.00 0.00 N ATOM 472 CA HIS A 34 -9.485 -0.467 6.352 1.00 0.00 C ATOM 473 C HIS A 34 -10.442 0.431 5.559 1.00 0.00 C ATOM 474 O HIS A 34 -11.555 0.664 6.034 1.00 0.00 O ATOM 475 CB HIS A 34 -8.897 0.290 7.558 1.00 0.00 C ATOM 476 CG HIS A 34 -9.149 -0.421 8.862 1.00 0.00 C ATOM 477 ND1 HIS A 34 -9.959 0.025 9.882 1.00 0.00 N ATOM 478 CD2 HIS A 34 -8.649 -1.640 9.229 1.00 0.00 C ATOM 479 CE1 HIS A 34 -9.941 -0.911 10.847 1.00 0.00 C ATOM 480 NE2 HIS A 34 -9.160 -1.945 10.492 1.00 0.00 N ATOM 0 H HIS A 34 -7.488 -0.640 5.802 1.00 0.00 H new ATOM 0 HA HIS A 34 -10.083 -1.310 6.699 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.823 0.414 7.417 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.330 1.289 7.603 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.980 -2.256 8.647 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -10.481 -0.841 11.780 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -8.977 -2.787 11.038 1.00 0.00 H new ATOM 488 N GLU A 35 -10.044 0.949 4.388 1.00 0.00 N ATOM 489 CA GLU A 35 -10.917 1.783 3.571 1.00 0.00 C ATOM 490 C GLU A 35 -11.908 0.851 2.850 1.00 0.00 C ATOM 491 O GLU A 35 -13.114 0.952 3.052 1.00 0.00 O ATOM 492 CB GLU A 35 -10.055 2.673 2.646 1.00 0.00 C ATOM 493 CG GLU A 35 -10.638 4.024 2.216 1.00 0.00 C ATOM 494 CD GLU A 35 -11.064 4.047 0.740 1.00 0.00 C ATOM 495 OE1 GLU A 35 -11.861 3.163 0.354 1.00 0.00 O ATOM 496 OE2 GLU A 35 -10.573 4.949 0.024 1.00 0.00 O ATOM 0 H GLU A 35 -9.117 0.800 3.990 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.512 2.482 4.159 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.107 2.861 3.149 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.830 2.102 1.745 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.499 4.258 2.842 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.897 4.805 2.388 1.00 0.00 H new ATOM 503 N GLY A 36 -11.412 -0.123 2.085 1.00 0.00 N ATOM 504 CA GLY A 36 -12.256 -0.988 1.277 1.00 0.00 C ATOM 505 C GLY A 36 -11.553 -2.236 0.753 1.00 0.00 C ATOM 506 O GLY A 36 -12.059 -2.832 -0.196 1.00 0.00 O ATOM 0 H GLY A 36 -10.416 -0.330 2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.118 -1.293 1.870 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.637 -0.417 0.430 1.00 0.00 H new ATOM 510 N ASN A 37 -10.417 -2.653 1.330 1.00 0.00 N ATOM 511 CA ASN A 37 -9.658 -3.801 0.832 1.00 0.00 C ATOM 512 C ASN A 37 -9.556 -4.840 1.953 1.00 0.00 C ATOM 513 O ASN A 37 -8.454 -5.138 2.383 1.00 0.00 O ATOM 514 CB ASN A 37 -8.281 -3.335 0.279 1.00 0.00 C ATOM 515 CG ASN A 37 -7.709 -4.280 -0.767 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.100 -5.433 -0.872 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.738 -3.816 -1.545 1.00 0.00 N ATOM 0 H ASN A 37 -10.004 -2.206 2.148 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.166 -4.276 -0.007 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.388 -2.342 -0.157 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.575 -3.246 1.105 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.308 -4.424 -2.242 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.422 -2.851 -1.446 1.00 0.00 H new ATOM 524 N PRO A 38 -10.651 -5.425 2.475 1.00 0.00 N ATOM 525 CA PRO A 38 -10.554 -6.345 3.611 1.00 0.00 C ATOM 526 C PRO A 38 -9.717 -7.597 3.296 1.00 0.00 C ATOM 527 O PRO A 38 -9.191 -8.222 4.215 1.00 0.00 O ATOM 528 CB PRO A 38 -12.003 -6.688 3.974 1.00 0.00 C ATOM 529 CG PRO A 38 -12.751 -6.495 2.653 1.00 0.00 C ATOM 530 CD PRO A 38 -12.033 -5.292 2.044 1.00 0.00 C ATOM 0 HA PRO A 38 -10.028 -5.884 4.447 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.094 -7.710 4.343 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -12.389 -6.032 4.754 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.682 -7.376 2.014 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.811 -6.298 2.811 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.110 -5.295 0.957 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.467 -4.355 2.392 1.00 0.00 H new ATOM 538 N ASP A 39 -9.574 -7.922 2.006 1.00 0.00 N ATOM 539 CA ASP A 39 -8.718 -8.962 1.445 1.00 0.00 C ATOM 540 C ASP A 39 -7.223 -8.643 1.549 1.00 0.00 C ATOM 541 O ASP A 39 -6.407 -9.570 1.574 1.00 0.00 O ATOM 542 CB ASP A 39 -9.049 -9.096 -0.053 1.00 0.00 C ATOM 543 CG ASP A 39 -9.720 -10.432 -0.376 1.00 0.00 C ATOM 544 OD1 ASP A 39 -9.009 -11.460 -0.351 1.00 0.00 O ATOM 545 OD2 ASP A 39 -10.946 -10.408 -0.627 1.00 0.00 O ATOM 0 H ASP A 39 -10.092 -7.428 1.279 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.908 -9.873 2.013 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.705 -8.279 -0.353 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.133 -9.000 -0.636 1.00 0.00 H new ATOM 550 N LEU A 40 -6.840 -7.364 1.532 1.00 0.00 N ATOM 551 CA LEU A 40 -5.455 -6.954 1.642 1.00 0.00 C ATOM 552 C LEU A 40 -4.982 -7.329 3.018 1.00 0.00 C ATOM 553 O LEU A 40 -5.789 -7.463 3.931 1.00 0.00 O ATOM 554 CB LEU A 40 -5.379 -5.453 1.329 1.00 0.00 C ATOM 555 CG LEU A 40 -4.209 -4.617 1.826 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.847 -5.121 1.380 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.359 -3.164 1.363 1.00 0.00 C ATOM 0 H LEU A 40 -7.493 -6.586 1.441 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.794 -7.451 0.932 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.410 -5.349 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.289 -4.997 1.720 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.244 -4.696 2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.070 -4.469 1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.695 -6.135 1.751 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.798 -5.122 0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.515 -2.578 1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.383 -3.130 0.274 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.286 -2.750 1.760 1.00 0.00 H new ATOM 569 N VAL A 41 -3.682 -7.479 3.192 1.00 0.00 N ATOM 570 CA VAL A 41 -3.021 -7.759 4.445 1.00 0.00 C ATOM 571 C VAL A 41 -1.622 -7.147 4.353 1.00 0.00 C ATOM 572 O VAL A 41 -1.041 -7.091 3.264 1.00 0.00 O ATOM 573 CB VAL A 41 -2.980 -9.283 4.660 1.00 0.00 C ATOM 574 CG1 VAL A 41 -4.371 -9.894 4.829 1.00 0.00 C ATOM 575 CG2 VAL A 41 -2.304 -10.035 3.513 1.00 0.00 C ATOM 0 H VAL A 41 -3.025 -7.404 2.415 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.545 -7.330 5.299 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.399 -9.399 5.575 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.280 -10.970 4.977 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.861 -9.449 5.695 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.965 -9.700 3.936 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.308 -11.104 3.726 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.846 -9.848 2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.275 -9.690 3.408 1.00 0.00 H new ATOM 585 N GLN A 42 -1.064 -6.712 5.486 1.00 0.00 N ATOM 586 CA GLN A 42 0.354 -6.399 5.561 1.00 0.00 C ATOM 587 C GLN A 42 1.085 -7.743 5.541 1.00 0.00 C ATOM 588 O GLN A 42 1.319 -8.331 6.598 1.00 0.00 O ATOM 589 CB GLN A 42 0.679 -5.571 6.823 1.00 0.00 C ATOM 590 CG GLN A 42 2.162 -5.159 6.908 1.00 0.00 C ATOM 591 CD GLN A 42 2.519 -3.962 6.026 1.00 0.00 C ATOM 592 OE1 GLN A 42 1.757 -3.009 5.902 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.693 -3.976 5.409 1.00 0.00 N ATOM 0 H GLN A 42 -1.575 -6.571 6.357 1.00 0.00 H new ATOM 0 HA GLN A 42 0.673 -5.779 4.723 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.058 -4.675 6.833 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.417 -6.150 7.708 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.405 -4.921 7.944 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.783 -6.008 6.622 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.318 -4.774 5.520 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.971 -3.188 4.824 1.00 0.00 H new ATOM 602 N VAL A 43 1.416 -8.244 4.351 1.00 0.00 N ATOM 603 CA VAL A 43 2.313 -9.364 4.151 1.00 0.00 C ATOM 604 C VAL A 43 3.645 -9.112 4.846 1.00 0.00 C ATOM 605 O VAL A 43 4.091 -9.914 5.645 1.00 0.00 O ATOM 606 CB VAL A 43 2.499 -9.735 2.670 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.417 -10.688 2.186 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.446 -8.530 1.707 1.00 0.00 C ATOM 0 H VAL A 43 1.052 -7.864 3.477 1.00 0.00 H new ATOM 0 HA VAL A 43 1.844 -10.234 4.611 1.00 0.00 H new ATOM 0 HB VAL A 43 3.490 -10.187 2.646 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.584 -10.925 1.135 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.450 -11.605 2.775 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.440 -10.218 2.301 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.585 -8.876 0.683 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.478 -8.037 1.795 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.237 -7.825 1.962 1.00 0.00 H new ATOM 618 N HIS A 44 4.265 -7.964 4.512 1.00 0.00 N ATOM 619 CA HIS A 44 5.599 -7.513 4.890 1.00 0.00 C ATOM 620 C HIS A 44 5.831 -6.196 4.123 1.00 0.00 C ATOM 621 O HIS A 44 4.954 -5.773 3.363 1.00 0.00 O ATOM 622 CB HIS A 44 6.610 -8.651 4.608 1.00 0.00 C ATOM 623 CG HIS A 44 8.070 -8.299 4.479 1.00 0.00 C ATOM 624 ND1 HIS A 44 8.886 -7.748 5.448 1.00 0.00 N ATOM 625 CD2 HIS A 44 8.844 -8.560 3.379 1.00 0.00 C ATOM 626 CE1 HIS A 44 10.116 -7.639 4.910 1.00 0.00 C ATOM 627 NE2 HIS A 44 10.143 -8.143 3.667 1.00 0.00 N ATOM 0 H HIS A 44 3.797 -7.277 3.921 1.00 0.00 H new ATOM 0 HA HIS A 44 5.725 -7.298 5.951 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.515 -9.385 5.408 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.305 -9.145 3.685 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.508 -9.008 2.455 1.00 0.00 H new ATOM 0 HE1 HIS A 44 10.967 -7.204 5.412 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.955 -8.208 3.053 1.00 0.00 H new ATOM 635 N GLU A 45 6.900 -5.467 4.421 1.00 0.00 N ATOM 636 CA GLU A 45 7.322 -4.285 3.666 1.00 0.00 C ATOM 637 C GLU A 45 8.192 -4.731 2.479 1.00 0.00 C ATOM 638 O GLU A 45 8.211 -5.913 2.141 1.00 0.00 O ATOM 639 CB GLU A 45 7.934 -3.234 4.608 1.00 0.00 C ATOM 640 CG GLU A 45 9.106 -3.684 5.502 1.00 0.00 C ATOM 641 CD GLU A 45 10.421 -3.001 5.123 1.00 0.00 C ATOM 642 OE1 GLU A 45 10.478 -1.758 5.267 1.00 0.00 O ATOM 643 OE2 GLU A 45 11.342 -3.731 4.699 1.00 0.00 O ATOM 0 H GLU A 45 7.512 -5.682 5.208 1.00 0.00 H new ATOM 0 HA GLU A 45 6.474 -3.766 3.219 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.275 -2.395 4.001 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.141 -2.858 5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.871 -3.463 6.543 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.225 -4.765 5.424 1.00 0.00 H new ATOM 650 N GLY A 46 8.871 -3.798 1.799 1.00 0.00 N ATOM 651 CA GLY A 46 9.736 -4.110 0.660 1.00 0.00 C ATOM 652 C GLY A 46 8.914 -4.214 -0.631 1.00 0.00 C ATOM 653 O GLY A 46 7.863 -4.856 -0.625 1.00 0.00 O ATOM 0 H GLY A 46 8.834 -2.804 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.497 -3.337 0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.259 -5.049 0.841 1.00 0.00 H new ATOM 657 N PRO A 47 9.318 -3.568 -1.736 1.00 0.00 N ATOM 658 CA PRO A 47 8.523 -3.558 -2.958 1.00 0.00 C ATOM 659 C PRO A 47 8.672 -4.881 -3.730 1.00 0.00 C ATOM 660 O PRO A 47 9.793 -5.318 -3.980 1.00 0.00 O ATOM 661 CB PRO A 47 9.051 -2.340 -3.712 1.00 0.00 C ATOM 662 CG PRO A 47 10.540 -2.310 -3.359 1.00 0.00 C ATOM 663 CD PRO A 47 10.515 -2.744 -1.894 1.00 0.00 C ATOM 0 HA PRO A 47 7.449 -3.483 -2.787 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.896 -2.437 -4.787 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.547 -1.426 -3.398 1.00 0.00 H new ATOM 0 HG2 PRO A 47 11.122 -2.992 -3.979 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.972 -1.317 -3.485 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.413 -3.308 -1.639 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.483 -1.879 -1.232 1.00 0.00 H new ATOM 671 N CYS A 48 7.555 -5.532 -4.095 1.00 0.00 N ATOM 672 CA CYS A 48 7.604 -6.746 -4.923 1.00 0.00 C ATOM 673 C CYS A 48 7.831 -6.386 -6.397 1.00 0.00 C ATOM 674 O CYS A 48 8.757 -6.897 -7.024 1.00 0.00 O ATOM 675 CB CYS A 48 6.326 -7.589 -4.799 1.00 0.00 C ATOM 676 SG CYS A 48 6.168 -8.599 -3.304 1.00 0.00 S ATOM 0 H CYS A 48 6.614 -5.240 -3.831 1.00 0.00 H new ATOM 0 HA CYS A 48 8.439 -7.341 -4.554 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.468 -6.918 -4.850 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.267 -8.249 -5.665 1.00 0.00 H new