USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 364 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 23 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 37 ASN : amide:sc= -0.107 K(o=-0.11,f=-1) USER MOD Single : A 1 PHE N :NH3+ -127:sc= 0.997 (180deg=0.0401) USER MOD Single : A 2 GLN : amide:sc= 0.788 K(o=0.79,f=-0.27) USER MOD Single : A 4 ASN : amide:sc= 0.303 X(o=0.3,f=0) USER MOD Single : A 13 HIS : no HD1:sc=-0.00283 X(o=-0.0028,f=-0.031) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 1.05 K(o=1,f=-0.55) USER MOD Single : A 22 THR OG1 : rot 71:sc= 1.21 USER MOD Single : A 24 SER OG : rot 180:sc= 0.00832 USER MOD Single : A 25 ASN : amide:sc= 1.77 K(o=1.8,f=-4.9!) USER MOD Single : A 28 MET CE :methyl 162:sc=-0.000744 (180deg=-0.491) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -164:sc= -0.0342 (180deg=-0.211) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= 0.374 K(o=0.37,f=-0.96) USER MOD Single : A 44 HIS : no HD1:sc= -0.524 X(o=-0.52,f=-0.99) USER MOD Single : A 51 HIS : no HD1:sc= -0.376 X(o=-0.38,f=-0.38) USER MOD Single : A 53 HIS : no HE2:sc= 1.11 K(o=1.1,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -14.736 5.634 5.377 1.00 0.00 N ATOM 2 CA PHE A 1 -13.542 5.218 4.626 1.00 0.00 C ATOM 3 C PHE A 1 -13.122 6.350 3.701 1.00 0.00 C ATOM 4 O PHE A 1 -13.803 6.585 2.711 1.00 0.00 O ATOM 5 CB PHE A 1 -13.803 3.919 3.852 1.00 0.00 C ATOM 6 CG PHE A 1 -15.231 3.661 3.403 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.675 4.112 2.144 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.114 2.950 4.240 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.999 3.874 1.736 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.437 2.713 3.831 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.881 3.176 2.580 1.00 0.00 C ATOM 0 H1 PHE A 1 -14.569 5.503 6.395 1.00 0.00 H new ATOM 0 H2 PHE A 1 -14.935 6.637 5.185 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.550 5.057 5.083 1.00 0.00 H new ATOM 0 HA PHE A 1 -12.728 5.010 5.320 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.164 3.916 2.969 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.488 3.083 4.476 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.997 4.642 1.491 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.773 2.586 5.198 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.339 4.227 0.774 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.114 2.175 4.478 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.899 2.996 2.267 1.00 0.00 H new ATOM 23 N GLN A 2 -12.035 7.056 4.053 1.00 0.00 N ATOM 24 CA GLN A 2 -11.208 7.815 3.117 1.00 0.00 C ATOM 25 C GLN A 2 -9.936 8.315 3.835 1.00 0.00 C ATOM 26 O GLN A 2 -8.943 7.596 3.919 1.00 0.00 O ATOM 27 CB GLN A 2 -11.993 8.939 2.388 1.00 0.00 C ATOM 28 CG GLN A 2 -11.741 8.892 0.875 1.00 0.00 C ATOM 29 CD GLN A 2 -10.252 9.021 0.565 1.00 0.00 C ATOM 30 OE1 GLN A 2 -9.681 10.101 0.658 1.00 0.00 O ATOM 31 NE2 GLN A 2 -9.597 7.910 0.264 1.00 0.00 N ATOM 0 H GLN A 2 -11.705 7.112 5.016 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.895 7.148 2.314 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.059 8.831 2.586 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.693 9.911 2.780 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -12.121 7.955 0.468 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.289 9.697 0.386 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.099 7.025 0.194 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -8.590 7.939 0.103 1.00 0.00 H new ATOM 40 N GLY A 3 -9.978 9.508 4.437 1.00 0.00 N ATOM 41 CA GLY A 3 -8.849 10.117 5.140 1.00 0.00 C ATOM 42 C GLY A 3 -8.673 9.566 6.554 1.00 0.00 C ATOM 43 O GLY A 3 -7.601 9.709 7.130 1.00 0.00 O ATOM 0 H GLY A 3 -10.817 10.088 4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -7.936 9.945 4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -8.996 11.196 5.190 1.00 0.00 H new ATOM 47 N ASN A 4 -9.694 8.892 7.100 1.00 0.00 N ATOM 48 CA ASN A 4 -9.566 8.172 8.364 1.00 0.00 C ATOM 49 C ASN A 4 -8.572 7.011 8.331 1.00 0.00 C ATOM 50 O ASN A 4 -7.838 6.872 9.306 1.00 0.00 O ATOM 51 CB ASN A 4 -10.917 7.742 8.962 1.00 0.00 C ATOM 52 CG ASN A 4 -10.974 7.993 10.467 1.00 0.00 C ATOM 53 OD1 ASN A 4 -12.014 8.361 10.995 1.00 0.00 O ATOM 54 ND2 ASN A 4 -9.877 7.743 11.178 1.00 0.00 N ATOM 0 H ASN A 4 -10.621 8.833 6.679 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.138 8.912 9.040 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.723 8.288 8.471 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.082 6.683 8.763 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -9.889 7.857 12.192 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -9.024 7.437 10.709 1.00 0.00 H new ATOM 61 N PRO A 5 -8.560 6.163 7.287 1.00 0.00 N ATOM 62 CA PRO A 5 -7.407 5.337 6.963 1.00 0.00 C ATOM 63 C PRO A 5 -6.219 6.180 6.454 1.00 0.00 C ATOM 64 O PRO A 5 -5.113 6.025 6.970 1.00 0.00 O ATOM 65 CB PRO A 5 -7.923 4.299 5.959 1.00 0.00 C ATOM 66 CG PRO A 5 -9.286 4.754 5.484 1.00 0.00 C ATOM 67 CD PRO A 5 -9.747 5.730 6.560 1.00 0.00 C ATOM 0 HA PRO A 5 -6.995 4.835 7.838 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.236 4.207 5.118 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.989 3.316 6.426 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.228 5.235 4.508 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.975 3.915 5.385 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.257 6.583 6.112 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.458 5.252 7.234 1.00 0.00 H new ATOM 75 N CYS A 6 -6.399 7.062 5.458 1.00 0.00 N ATOM 76 CA CYS A 6 -5.278 7.781 4.836 1.00 0.00 C ATOM 77 C CYS A 6 -4.951 9.110 5.537 1.00 0.00 C ATOM 78 O CYS A 6 -5.110 10.183 4.955 1.00 0.00 O ATOM 79 CB CYS A 6 -5.511 7.959 3.325 1.00 0.00 C ATOM 80 SG CYS A 6 -4.876 6.616 2.288 1.00 0.00 S ATOM 0 H CYS A 6 -7.312 7.294 5.066 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.391 7.161 4.966 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.582 8.060 3.147 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.046 8.893 3.009 1.00 0.00 H new ATOM 85 N GLU A 7 -4.403 9.040 6.755 1.00 0.00 N ATOM 86 CA GLU A 7 -3.815 10.209 7.430 1.00 0.00 C ATOM 87 C GLU A 7 -2.356 10.476 7.005 1.00 0.00 C ATOM 88 O GLU A 7 -1.796 11.528 7.303 1.00 0.00 O ATOM 89 CB GLU A 7 -3.890 10.020 8.960 1.00 0.00 C ATOM 90 CG GLU A 7 -2.998 8.886 9.504 1.00 0.00 C ATOM 91 CD GLU A 7 -3.003 8.822 11.037 1.00 0.00 C ATOM 92 OE1 GLU A 7 -4.110 8.739 11.614 1.00 0.00 O ATOM 93 OE2 GLU A 7 -1.892 8.848 11.613 1.00 0.00 O ATOM 0 H GLU A 7 -4.353 8.179 7.300 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.398 11.079 7.129 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.605 10.954 9.444 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.924 9.819 9.239 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.341 7.933 9.102 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.976 9.031 9.152 1.00 0.00 H new ATOM 100 N CYS A 8 -1.730 9.499 6.344 1.00 0.00 N ATOM 101 CA CYS A 8 -0.280 9.370 6.259 1.00 0.00 C ATOM 102 C CYS A 8 0.442 10.251 5.231 1.00 0.00 C ATOM 103 O CYS A 8 -0.164 10.730 4.266 1.00 0.00 O ATOM 104 CB CYS A 8 0.023 7.894 6.020 1.00 0.00 C ATOM 105 SG CYS A 8 0.386 7.056 7.575 1.00 0.00 S ATOM 0 H CYS A 8 -2.230 8.763 5.845 1.00 0.00 H new ATOM 0 HA CYS A 8 0.119 9.744 7.202 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.829 7.417 5.535 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.871 7.797 5.343 1.00 0.00 H new ATOM 110 N PRO A 9 1.774 10.414 5.387 1.00 0.00 N ATOM 111 CA PRO A 9 2.572 11.265 4.522 1.00 0.00 C ATOM 112 C PRO A 9 2.835 10.580 3.179 1.00 0.00 C ATOM 113 O PRO A 9 2.692 9.362 3.022 1.00 0.00 O ATOM 114 CB PRO A 9 3.873 11.499 5.297 1.00 0.00 C ATOM 115 CG PRO A 9 4.074 10.175 6.029 1.00 0.00 C ATOM 116 CD PRO A 9 2.647 9.735 6.348 1.00 0.00 C ATOM 0 HA PRO A 9 2.070 12.203 4.284 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.706 11.723 4.631 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.786 12.335 5.991 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.591 9.445 5.407 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.669 10.301 6.934 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.548 8.653 6.264 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.379 10.002 7.370 1.00 0.00 H new ATOM 124 N ARG A 10 3.291 11.370 2.204 1.00 0.00 N ATOM 125 CA ARG A 10 3.684 10.876 0.887 1.00 0.00 C ATOM 126 C ARG A 10 5.142 10.388 0.939 1.00 0.00 C ATOM 127 O ARG A 10 5.944 10.678 0.058 1.00 0.00 O ATOM 128 CB ARG A 10 3.454 11.997 -0.147 1.00 0.00 C ATOM 129 CG ARG A 10 1.988 12.222 -0.561 1.00 0.00 C ATOM 130 CD ARG A 10 1.007 12.758 0.506 1.00 0.00 C ATOM 131 NE ARG A 10 0.338 11.717 1.320 1.00 0.00 N ATOM 132 CZ ARG A 10 -0.562 10.806 0.918 1.00 0.00 C ATOM 133 NH1 ARG A 10 -0.920 10.702 -0.362 1.00 0.00 N ATOM 134 NH2 ARG A 10 -1.112 9.999 1.821 1.00 0.00 N ATOM 0 H ARG A 10 3.398 12.379 2.310 1.00 0.00 H new ATOM 0 HA ARG A 10 3.079 10.021 0.584 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.846 12.929 0.259 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.035 11.769 -1.040 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.981 12.917 -1.400 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.596 11.274 -0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.550 13.427 1.174 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.243 13.355 0.008 1.00 0.00 H new ATOM 0 HE ARG A 10 0.593 11.689 2.307 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.508 11.322 -1.059 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.606 10.002 -0.644 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.848 10.078 2.803 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.798 9.302 1.531 1.00 0.00 H new ATOM 148 N ALA A 11 5.495 9.659 1.999 1.00 0.00 N ATOM 149 CA ALA A 11 6.744 8.971 2.176 1.00 0.00 C ATOM 150 C ALA A 11 6.877 7.837 1.165 1.00 0.00 C ATOM 151 O ALA A 11 6.037 6.937 1.148 1.00 0.00 O ATOM 152 CB ALA A 11 6.851 8.476 3.620 1.00 0.00 C ATOM 0 H ALA A 11 4.870 9.535 2.795 1.00 0.00 H new ATOM 0 HA ALA A 11 7.572 9.655 1.993 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.798 7.954 3.756 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.804 9.326 4.300 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.027 7.795 3.833 1.00 0.00 H new ATOM 158 N LEU A 12 7.940 7.861 0.356 1.00 0.00 N ATOM 159 CA LEU A 12 8.277 6.874 -0.669 1.00 0.00 C ATOM 160 C LEU A 12 8.874 5.595 -0.040 1.00 0.00 C ATOM 161 O LEU A 12 9.843 5.013 -0.540 1.00 0.00 O ATOM 162 CB LEU A 12 9.266 7.567 -1.632 1.00 0.00 C ATOM 163 CG LEU A 12 8.649 8.432 -2.748 1.00 0.00 C ATOM 164 CD1 LEU A 12 8.048 7.566 -3.863 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.613 9.459 -2.282 1.00 0.00 C ATOM 0 H LEU A 12 8.627 8.614 0.403 1.00 0.00 H new ATOM 0 HA LEU A 12 7.390 6.544 -1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.932 8.196 -1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.883 6.799 -2.098 1.00 0.00 H new ATOM 0 HG LEU A 12 9.493 9.007 -3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.622 8.209 -4.633 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.828 6.944 -4.301 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.266 6.930 -3.448 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.240 10.016 -3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.784 8.945 -1.795 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.076 10.149 -1.577 1.00 0.00 H new ATOM 177 N HIS A 13 8.281 5.108 1.048 1.00 0.00 N ATOM 178 CA HIS A 13 8.728 3.910 1.754 1.00 0.00 C ATOM 179 C HIS A 13 7.973 2.701 1.198 1.00 0.00 C ATOM 180 O HIS A 13 7.254 2.046 1.938 1.00 0.00 O ATOM 181 CB HIS A 13 8.545 4.096 3.272 1.00 0.00 C ATOM 182 CG HIS A 13 9.305 5.257 3.876 1.00 0.00 C ATOM 183 ND1 HIS A 13 9.045 5.826 5.105 1.00 0.00 N ATOM 184 CD2 HIS A 13 10.381 5.916 3.338 1.00 0.00 C ATOM 185 CE1 HIS A 13 9.942 6.811 5.293 1.00 0.00 C ATOM 186 NE2 HIS A 13 10.766 6.912 4.239 1.00 0.00 N ATOM 0 H HIS A 13 7.461 5.543 1.471 1.00 0.00 H new ATOM 0 HA HIS A 13 9.792 3.735 1.593 1.00 0.00 H new ATOM 0 HB2 HIS A 13 7.483 4.230 3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 13 8.855 3.179 3.774 1.00 0.00 H new ATOM 0 HD2 HIS A 13 10.847 5.703 2.387 1.00 0.00 H new ATOM 0 HE1 HIS A 13 9.992 7.435 6.173 1.00 0.00 H new ATOM 0 HE2 HIS A 13 11.524 7.584 4.119 1.00 0.00 H new ATOM 194 N ARG A 14 8.091 2.464 -0.116 1.00 0.00 N ATOM 195 CA ARG A 14 7.328 1.483 -0.894 1.00 0.00 C ATOM 196 C ARG A 14 7.394 0.075 -0.315 1.00 0.00 C ATOM 197 O ARG A 14 8.429 -0.337 0.201 1.00 0.00 O ATOM 198 CB ARG A 14 7.844 1.427 -2.336 1.00 0.00 C ATOM 199 CG ARG A 14 7.663 2.737 -3.120 1.00 0.00 C ATOM 200 CD ARG A 14 8.925 3.059 -3.923 1.00 0.00 C ATOM 201 NE ARG A 14 9.998 3.434 -2.995 1.00 0.00 N ATOM 202 CZ ARG A 14 11.172 3.994 -3.311 1.00 0.00 C ATOM 203 NH1 ARG A 14 11.624 3.983 -4.567 1.00 0.00 N ATOM 204 NH2 ARG A 14 11.874 4.578 -2.345 1.00 0.00 N ATOM 0 H ARG A 14 8.756 2.979 -0.693 1.00 0.00 H new ATOM 0 HA ARG A 14 6.292 1.819 -0.859 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.903 1.168 -2.322 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.327 0.626 -2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.809 2.651 -3.792 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.445 3.553 -2.431 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.225 2.195 -4.516 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.730 3.873 -4.621 1.00 0.00 H new ATOM 0 HE ARG A 14 9.832 3.249 -2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.072 3.543 -5.304 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.521 4.415 -4.790 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.515 4.592 -1.390 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.772 5.012 -2.558 1.00 0.00 H new ATOM 218 N VAL A 15 6.307 -0.683 -0.480 1.00 0.00 N ATOM 219 CA VAL A 15 6.126 -1.994 0.132 1.00 0.00 C ATOM 220 C VAL A 15 5.276 -2.903 -0.730 1.00 0.00 C ATOM 221 O VAL A 15 4.404 -2.426 -1.443 1.00 0.00 O ATOM 222 CB VAL A 15 5.411 -1.843 1.478 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.314 -1.132 2.466 1.00 0.00 C ATOM 224 CG2 VAL A 15 4.096 -1.063 1.374 1.00 0.00 C ATOM 0 H VAL A 15 5.515 -0.394 -1.054 1.00 0.00 H new ATOM 0 HA VAL A 15 7.118 -2.430 0.253 1.00 0.00 H new ATOM 0 HB VAL A 15 5.176 -2.852 1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.798 -1.028 3.421 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.226 -1.711 2.607 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.568 -0.144 2.081 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.637 -0.990 2.360 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.296 -0.062 0.992 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.418 -1.581 0.696 1.00 0.00 H new ATOM 234 N CYS A 16 5.461 -4.211 -0.598 1.00 0.00 N ATOM 235 CA CYS A 16 4.650 -5.200 -1.280 1.00 0.00 C ATOM 236 C CYS A 16 3.395 -5.517 -0.465 1.00 0.00 C ATOM 237 O CYS A 16 3.488 -5.729 0.743 1.00 0.00 O ATOM 238 CB CYS A 16 5.542 -6.424 -1.467 1.00 0.00 C ATOM 239 SG CYS A 16 4.844 -7.835 -2.327 1.00 0.00 S ATOM 0 H CYS A 16 6.188 -4.615 -0.007 1.00 0.00 H new ATOM 0 HA CYS A 16 4.295 -4.841 -2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.435 -6.110 -2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.866 -6.758 -0.481 1.00 0.00 H new ATOM 244 N GLY A 17 2.226 -5.557 -1.113 1.00 0.00 N ATOM 245 CA GLY A 17 1.047 -6.253 -0.618 1.00 0.00 C ATOM 246 C GLY A 17 0.967 -7.644 -1.246 1.00 0.00 C ATOM 247 O GLY A 17 1.612 -7.927 -2.254 1.00 0.00 O ATOM 0 H GLY A 17 2.076 -5.097 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.091 -6.336 0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.149 -5.683 -0.858 1.00 0.00 H new ATOM 251 N SER A 18 0.143 -8.508 -0.654 1.00 0.00 N ATOM 252 CA SER A 18 0.063 -9.949 -0.908 1.00 0.00 C ATOM 253 C SER A 18 -0.080 -10.406 -2.358 1.00 0.00 C ATOM 254 O SER A 18 0.328 -11.519 -2.680 1.00 0.00 O ATOM 255 CB SER A 18 -1.070 -10.515 -0.048 1.00 0.00 C ATOM 256 OG SER A 18 -2.340 -10.026 -0.438 1.00 0.00 O ATOM 0 H SER A 18 -0.525 -8.206 0.056 1.00 0.00 H new ATOM 0 HA SER A 18 1.042 -10.344 -0.638 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.066 -11.603 -0.117 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.891 -10.261 0.997 1.00 0.00 H new ATOM 0 HG SER A 18 -3.031 -10.416 0.137 1.00 0.00 H new ATOM 262 N ASP A 19 -0.621 -9.559 -3.227 1.00 0.00 N ATOM 263 CA ASP A 19 -0.727 -9.809 -4.665 1.00 0.00 C ATOM 264 C ASP A 19 0.635 -9.706 -5.381 1.00 0.00 C ATOM 265 O ASP A 19 0.697 -9.824 -6.601 1.00 0.00 O ATOM 266 CB ASP A 19 -1.761 -8.821 -5.255 1.00 0.00 C ATOM 267 CG ASP A 19 -3.089 -9.511 -5.558 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.108 -10.357 -6.479 1.00 0.00 O ATOM 269 OD2 ASP A 19 -4.063 -9.192 -4.843 1.00 0.00 O ATOM 0 H ASP A 19 -1.008 -8.658 -2.947 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.063 -10.834 -4.825 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.927 -8.004 -4.552 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.363 -8.380 -6.169 1.00 0.00 H new ATOM 274 N GLY A 20 1.732 -9.413 -4.660 1.00 0.00 N ATOM 275 CA GLY A 20 2.952 -8.859 -5.247 1.00 0.00 C ATOM 276 C GLY A 20 2.806 -7.345 -5.476 1.00 0.00 C ATOM 277 O GLY A 20 3.776 -6.672 -5.807 1.00 0.00 O ATOM 0 H GLY A 20 1.791 -9.556 -3.652 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.799 -9.052 -4.588 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.164 -9.356 -6.193 1.00 0.00 H new ATOM 281 N ASN A 21 1.586 -6.834 -5.286 1.00 0.00 N ATOM 282 CA ASN A 21 1.049 -5.516 -5.552 1.00 0.00 C ATOM 283 C ASN A 21 1.694 -4.473 -4.651 1.00 0.00 C ATOM 284 O ASN A 21 1.337 -4.353 -3.477 1.00 0.00 O ATOM 285 CB ASN A 21 -0.466 -5.634 -5.336 1.00 0.00 C ATOM 286 CG ASN A 21 -1.272 -4.352 -5.339 1.00 0.00 C ATOM 287 OD1 ASN A 21 -2.080 -4.127 -4.446 1.00 0.00 O ATOM 288 ND2 ASN A 21 -1.175 -3.539 -6.370 1.00 0.00 N ATOM 0 H ASN A 21 0.860 -7.428 -4.886 1.00 0.00 H new ATOM 0 HA ASN A 21 1.262 -5.182 -6.567 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.867 -6.286 -6.112 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.632 -6.134 -4.382 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.775 -2.716 -6.429 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.500 -3.732 -7.110 1.00 0.00 H new ATOM 295 N THR A 22 2.709 -3.778 -5.165 1.00 0.00 N ATOM 296 CA THR A 22 3.425 -2.763 -4.415 1.00 0.00 C ATOM 297 C THR A 22 2.515 -1.553 -4.094 1.00 0.00 C ATOM 298 O THR A 22 1.702 -1.150 -4.923 1.00 0.00 O ATOM 299 CB THR A 22 4.738 -2.409 -5.133 1.00 0.00 C ATOM 300 OG1 THR A 22 5.506 -3.588 -5.291 1.00 0.00 O ATOM 301 CG2 THR A 22 5.624 -1.453 -4.328 1.00 0.00 C ATOM 0 H THR A 22 3.054 -3.908 -6.116 1.00 0.00 H new ATOM 0 HA THR A 22 3.711 -3.156 -3.439 1.00 0.00 H new ATOM 0 HB THR A 22 4.453 -1.940 -6.075 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.083 -4.167 -5.959 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.535 -1.242 -4.888 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.085 -0.523 -4.148 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.883 -1.913 -3.374 1.00 0.00 H new ATOM 309 N TYR A 23 2.688 -0.936 -2.916 1.00 0.00 N ATOM 310 CA TYR A 23 2.068 0.317 -2.484 1.00 0.00 C ATOM 311 C TYR A 23 3.189 1.285 -2.097 1.00 0.00 C ATOM 312 O TYR A 23 4.262 0.854 -1.676 1.00 0.00 O ATOM 313 CB TYR A 23 1.153 0.080 -1.268 1.00 0.00 C ATOM 314 CG TYR A 23 -0.250 -0.422 -1.559 1.00 0.00 C ATOM 315 CD1 TYR A 23 -0.497 -1.796 -1.742 1.00 0.00 C ATOM 316 CD2 TYR A 23 -1.328 0.487 -1.573 1.00 0.00 C ATOM 317 CE1 TYR A 23 -1.812 -2.259 -1.942 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.639 0.033 -1.796 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.889 -1.344 -1.994 1.00 0.00 C ATOM 320 OH TYR A 23 -4.161 -1.773 -2.242 1.00 0.00 O ATOM 0 H TYR A 23 3.302 -1.325 -2.200 1.00 0.00 H new ATOM 0 HA TYR A 23 1.461 0.725 -3.292 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.642 -0.638 -0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.072 1.016 -0.715 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.324 -2.497 -1.729 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.145 1.539 -1.411 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.999 -3.317 -2.056 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.457 0.738 -1.816 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.771 -1.006 -2.240 1.00 0.00 H new ATOM 330 N SER A 24 2.938 2.596 -2.199 1.00 0.00 N ATOM 331 CA SER A 24 3.935 3.641 -1.973 1.00 0.00 C ATOM 332 C SER A 24 4.441 3.730 -0.523 1.00 0.00 C ATOM 333 O SER A 24 5.540 4.239 -0.313 1.00 0.00 O ATOM 334 CB SER A 24 3.355 4.989 -2.407 1.00 0.00 C ATOM 335 OG SER A 24 2.631 4.864 -3.620 1.00 0.00 O ATOM 0 H SER A 24 2.019 2.963 -2.445 1.00 0.00 H new ATOM 0 HA SER A 24 4.805 3.375 -2.573 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.700 5.375 -1.626 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.161 5.712 -2.533 1.00 0.00 H new ATOM 0 HG SER A 24 2.269 5.738 -3.876 1.00 0.00 H new ATOM 341 N ASN A 25 3.683 3.219 0.460 1.00 0.00 N ATOM 342 CA ASN A 25 4.097 3.000 1.845 1.00 0.00 C ATOM 343 C ASN A 25 3.099 2.047 2.517 1.00 0.00 C ATOM 344 O ASN A 25 1.974 1.911 2.018 1.00 0.00 O ATOM 345 CB ASN A 25 4.274 4.325 2.627 1.00 0.00 C ATOM 346 CG ASN A 25 3.138 5.326 2.517 1.00 0.00 C ATOM 347 OD1 ASN A 25 2.041 5.060 2.991 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.412 6.506 1.975 1.00 0.00 N ATOM 0 H ASN A 25 2.717 2.935 0.297 1.00 0.00 H new ATOM 0 HA ASN A 25 5.084 2.537 1.850 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.418 4.084 3.680 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.189 4.806 2.282 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.695 7.231 1.943 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.339 6.688 1.591 1.00 0.00 H new ATOM 355 N PRO A 26 3.470 1.379 3.636 1.00 0.00 N ATOM 356 CA PRO A 26 2.591 0.411 4.291 1.00 0.00 C ATOM 357 C PRO A 26 1.362 1.101 4.885 1.00 0.00 C ATOM 358 O PRO A 26 0.330 0.463 5.092 1.00 0.00 O ATOM 359 CB PRO A 26 3.438 -0.299 5.342 1.00 0.00 C ATOM 360 CG PRO A 26 4.545 0.690 5.662 1.00 0.00 C ATOM 361 CD PRO A 26 4.736 1.464 4.361 1.00 0.00 C ATOM 0 HA PRO A 26 2.194 -0.317 3.583 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.852 -0.541 6.229 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.841 -1.237 4.961 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.265 1.351 6.482 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.461 0.181 5.962 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.998 2.503 4.563 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.549 1.039 3.773 1.00 0.00 H new ATOM 369 N CYS A 27 1.453 2.418 5.103 1.00 0.00 N ATOM 370 CA CYS A 27 0.328 3.214 5.527 1.00 0.00 C ATOM 371 C CYS A 27 -0.715 3.333 4.417 1.00 0.00 C ATOM 372 O CYS A 27 -1.890 3.154 4.698 1.00 0.00 O ATOM 373 CB CYS A 27 0.788 4.591 5.988 1.00 0.00 C ATOM 374 SG CYS A 27 -0.374 5.234 7.209 1.00 0.00 S ATOM 0 H CYS A 27 2.316 2.949 4.986 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.142 2.709 6.371 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.787 4.527 6.419 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.851 5.269 5.137 1.00 0.00 H new ATOM 379 N MET A 28 -0.323 3.611 3.168 1.00 0.00 N ATOM 380 CA MET A 28 -1.256 3.659 2.041 1.00 0.00 C ATOM 381 C MET A 28 -1.911 2.289 1.799 1.00 0.00 C ATOM 382 O MET A 28 -3.111 2.243 1.533 1.00 0.00 O ATOM 383 CB MET A 28 -0.573 4.216 0.781 1.00 0.00 C ATOM 384 CG MET A 28 -0.288 5.725 0.924 1.00 0.00 C ATOM 385 SD MET A 28 -1.026 6.808 -0.333 1.00 0.00 S ATOM 386 CE MET A 28 0.053 6.442 -1.744 1.00 0.00 C ATOM 0 H MET A 28 0.645 3.808 2.913 1.00 0.00 H new ATOM 0 HA MET A 28 -2.061 4.349 2.295 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.360 3.682 0.603 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.209 4.044 -0.087 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.641 6.048 1.903 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.792 5.872 0.910 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.433 6.761 -2.666 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.997 6.975 -1.628 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.244 5.370 -1.787 1.00 0.00 H new ATOM 396 N LEU A 29 -1.164 1.188 1.965 1.00 0.00 N ATOM 397 CA LEU A 29 -1.705 -0.178 2.018 1.00 0.00 C ATOM 398 C LEU A 29 -2.743 -0.282 3.121 1.00 0.00 C ATOM 399 O LEU A 29 -3.915 -0.495 2.849 1.00 0.00 O ATOM 400 CB LEU A 29 -0.546 -1.175 2.184 1.00 0.00 C ATOM 401 CG LEU A 29 -0.687 -2.658 2.518 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.687 -3.339 2.416 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.290 -3.022 3.884 1.00 0.00 C ATOM 0 H LEU A 29 -0.150 1.222 2.068 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.216 -0.425 1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.015 -1.134 1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.095 -0.757 2.960 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.410 -3.013 1.783 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.587 -4.398 2.654 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.073 -3.230 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.377 -2.873 3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.330 -4.106 3.987 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.670 -2.605 4.678 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.298 -2.613 3.958 1.00 0.00 H new ATOM 415 N THR A 30 -2.334 -0.157 4.376 1.00 0.00 N ATOM 416 CA THR A 30 -3.265 -0.393 5.481 1.00 0.00 C ATOM 417 C THR A 30 -4.461 0.571 5.420 1.00 0.00 C ATOM 418 O THR A 30 -5.572 0.197 5.804 1.00 0.00 O ATOM 419 CB THR A 30 -2.521 -0.342 6.816 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.005 -1.345 7.686 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.623 1.021 7.485 1.00 0.00 C ATOM 0 H THR A 30 -1.387 0.100 4.655 1.00 0.00 H new ATOM 0 HA THR A 30 -3.685 -1.394 5.385 1.00 0.00 H new ATOM 0 HB THR A 30 -1.467 -0.521 6.602 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.519 -1.303 8.536 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.078 1.005 8.429 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.194 1.780 6.831 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.670 1.256 7.675 1.00 0.00 H new ATOM 429 N CYS A 31 -4.231 1.794 4.918 1.00 0.00 N ATOM 430 CA CYS A 31 -5.251 2.758 4.620 1.00 0.00 C ATOM 431 C CYS A 31 -6.246 2.090 3.691 1.00 0.00 C ATOM 432 O CYS A 31 -7.349 1.798 4.123 1.00 0.00 O ATOM 433 CB CYS A 31 -4.700 4.058 4.001 1.00 0.00 C ATOM 434 SG CYS A 31 -5.870 4.975 2.939 1.00 0.00 S ATOM 0 H CYS A 31 -3.291 2.131 4.708 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.726 3.069 5.550 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.375 4.716 4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.815 3.814 3.413 1.00 0.00 H new ATOM 439 N ALA A 32 -5.828 1.801 2.454 1.00 0.00 N ATOM 440 CA ALA A 32 -6.577 1.063 1.447 1.00 0.00 C ATOM 441 C ALA A 32 -7.347 -0.092 2.061 1.00 0.00 C ATOM 442 O ALA A 32 -8.530 -0.262 1.792 1.00 0.00 O ATOM 443 CB ALA A 32 -5.658 0.580 0.342 1.00 0.00 C ATOM 0 H ALA A 32 -4.911 2.093 2.117 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.307 1.744 1.010 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.238 0.031 -0.400 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.179 1.436 -0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.895 -0.075 0.763 1.00 0.00 H new ATOM 449 N LYS A 33 -6.633 -0.929 2.811 1.00 0.00 N ATOM 450 CA LYS A 33 -7.158 -2.100 3.489 1.00 0.00 C ATOM 451 C LYS A 33 -8.427 -1.750 4.255 1.00 0.00 C ATOM 452 O LYS A 33 -9.495 -2.276 3.939 1.00 0.00 O ATOM 453 CB LYS A 33 -6.074 -2.742 4.361 1.00 0.00 C ATOM 454 CG LYS A 33 -6.515 -4.143 4.752 1.00 0.00 C ATOM 455 CD LYS A 33 -5.412 -4.886 5.479 1.00 0.00 C ATOM 456 CE LYS A 33 -6.024 -6.104 6.174 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.840 -5.769 7.361 1.00 0.00 N ATOM 0 H LYS A 33 -5.633 -0.800 2.966 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.445 -2.851 2.753 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.130 -2.783 3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.903 -2.139 5.253 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.397 -4.084 5.389 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.803 -4.698 3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.639 -5.199 4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.933 -4.234 6.209 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.645 -6.644 5.459 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.223 -6.779 6.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.994 -6.626 7.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.343 -5.058 7.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.758 -5.387 7.055 1.00 0.00 H new ATOM 471 N HIS A 34 -8.304 -0.844 5.228 1.00 0.00 N ATOM 472 CA HIS A 34 -9.438 -0.331 5.984 1.00 0.00 C ATOM 473 C HIS A 34 -10.384 0.532 5.146 1.00 0.00 C ATOM 474 O HIS A 34 -11.531 0.719 5.552 1.00 0.00 O ATOM 475 CB HIS A 34 -8.927 0.478 7.182 1.00 0.00 C ATOM 476 CG HIS A 34 -8.793 -0.357 8.429 1.00 0.00 C ATOM 477 ND1 HIS A 34 -7.618 -0.716 9.052 1.00 0.00 N ATOM 478 CD2 HIS A 34 -9.829 -0.908 9.136 1.00 0.00 C ATOM 479 CE1 HIS A 34 -7.949 -1.466 10.119 1.00 0.00 C ATOM 480 NE2 HIS A 34 -9.280 -1.618 10.205 1.00 0.00 N ATOM 0 H HIS A 34 -7.408 -0.447 5.511 1.00 0.00 H new ATOM 0 HA HIS A 34 -10.014 -1.194 6.317 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.959 0.914 6.935 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.610 1.306 7.375 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.880 -0.811 8.908 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.239 -1.889 10.814 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -9.790 -2.148 10.912 1.00 0.00 H new ATOM 488 N GLU A 35 -9.922 1.084 4.022 1.00 0.00 N ATOM 489 CA GLU A 35 -10.759 1.975 3.211 1.00 0.00 C ATOM 490 C GLU A 35 -11.752 1.120 2.403 1.00 0.00 C ATOM 491 O GLU A 35 -12.960 1.337 2.476 1.00 0.00 O ATOM 492 CB GLU A 35 -9.871 2.952 2.402 1.00 0.00 C ATOM 493 CG GLU A 35 -10.442 4.359 2.149 1.00 0.00 C ATOM 494 CD GLU A 35 -11.185 4.548 0.824 1.00 0.00 C ATOM 495 OE1 GLU A 35 -12.052 3.712 0.508 1.00 0.00 O ATOM 496 OE2 GLU A 35 -10.901 5.584 0.179 1.00 0.00 O ATOM 0 H GLU A 35 -8.983 0.933 3.654 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.376 2.633 3.823 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.921 3.060 2.925 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.654 2.494 1.437 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.122 4.606 2.964 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.622 5.076 2.190 1.00 0.00 H new ATOM 503 N GLY A 36 -11.264 0.075 1.725 1.00 0.00 N ATOM 504 CA GLY A 36 -12.085 -0.803 0.901 1.00 0.00 C ATOM 505 C GLY A 36 -11.374 -2.061 0.393 1.00 0.00 C ATOM 506 O GLY A 36 -11.783 -2.582 -0.642 1.00 0.00 O ATOM 0 H GLY A 36 -10.277 -0.183 1.737 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.959 -1.105 1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.448 -0.237 0.043 1.00 0.00 H new ATOM 510 N ASN A 37 -10.330 -2.562 1.071 1.00 0.00 N ATOM 511 CA ASN A 37 -9.584 -3.745 0.631 1.00 0.00 C ATOM 512 C ASN A 37 -9.444 -4.732 1.794 1.00 0.00 C ATOM 513 O ASN A 37 -8.326 -5.000 2.210 1.00 0.00 O ATOM 514 CB ASN A 37 -8.209 -3.332 0.032 1.00 0.00 C ATOM 515 CG ASN A 37 -7.693 -4.331 -0.992 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.157 -5.462 -1.072 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.700 -3.936 -1.779 1.00 0.00 N ATOM 0 H ASN A 37 -9.981 -2.156 1.939 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.134 -4.249 -0.164 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.301 -2.352 -0.436 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.481 -3.234 0.837 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.308 -4.579 -2.467 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.329 -2.990 -1.696 1.00 0.00 H new ATOM 524 N PRO A 38 -10.520 -5.318 2.351 1.00 0.00 N ATOM 525 CA PRO A 38 -10.397 -6.190 3.525 1.00 0.00 C ATOM 526 C PRO A 38 -9.523 -7.429 3.255 1.00 0.00 C ATOM 527 O PRO A 38 -8.997 -8.024 4.194 1.00 0.00 O ATOM 528 CB PRO A 38 -11.834 -6.562 3.903 1.00 0.00 C ATOM 529 CG PRO A 38 -12.591 -6.444 2.579 1.00 0.00 C ATOM 530 CD PRO A 38 -11.897 -5.271 1.885 1.00 0.00 C ATOM 0 HA PRO A 38 -9.887 -5.681 4.343 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.894 -7.571 4.311 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -12.238 -5.888 4.658 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.520 -7.359 1.991 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.652 -6.248 2.737 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.950 -5.367 0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.369 -4.324 2.145 1.00 0.00 H new ATOM 538 N ASP A 39 -9.354 -7.767 1.974 1.00 0.00 N ATOM 539 CA ASP A 39 -8.547 -8.843 1.420 1.00 0.00 C ATOM 540 C ASP A 39 -7.047 -8.517 1.364 1.00 0.00 C ATOM 541 O ASP A 39 -6.232 -9.437 1.317 1.00 0.00 O ATOM 542 CB ASP A 39 -9.057 -9.099 -0.012 1.00 0.00 C ATOM 543 CG ASP A 39 -9.771 -10.448 -0.120 1.00 0.00 C ATOM 544 OD1 ASP A 39 -10.806 -10.598 0.568 1.00 0.00 O ATOM 545 OD2 ASP A 39 -9.286 -11.308 -0.886 1.00 0.00 O ATOM 0 H ASP A 39 -9.824 -7.243 1.236 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.648 -9.714 2.068 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.739 -8.301 -0.305 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.219 -9.073 -0.708 1.00 0.00 H new ATOM 550 N LEU A 40 -6.663 -7.231 1.333 1.00 0.00 N ATOM 551 CA LEU A 40 -5.268 -6.818 1.402 1.00 0.00 C ATOM 552 C LEU A 40 -4.758 -7.186 2.777 1.00 0.00 C ATOM 553 O LEU A 40 -5.534 -7.257 3.720 1.00 0.00 O ATOM 554 CB LEU A 40 -5.196 -5.315 1.074 1.00 0.00 C ATOM 555 CG LEU A 40 -4.023 -4.481 1.592 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.645 -4.985 1.184 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.130 -3.018 1.132 1.00 0.00 C ATOM 0 H LEU A 40 -7.319 -6.453 1.259 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.627 -7.320 0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.210 -5.218 -0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.112 -4.856 1.447 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.105 -4.571 2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.880 -4.329 1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.500 -5.996 1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.567 -4.991 0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.281 -2.453 1.517 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.129 -2.978 0.043 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.056 -2.585 1.510 1.00 0.00 H new ATOM 569 N VAL A 41 -3.452 -7.389 2.909 1.00 0.00 N ATOM 570 CA VAL A 41 -2.783 -7.681 4.155 1.00 0.00 C ATOM 571 C VAL A 41 -1.352 -7.143 4.083 1.00 0.00 C ATOM 572 O VAL A 41 -0.746 -7.106 3.007 1.00 0.00 O ATOM 573 CB VAL A 41 -2.809 -9.203 4.388 1.00 0.00 C ATOM 574 CG1 VAL A 41 -4.223 -9.746 4.610 1.00 0.00 C ATOM 575 CG2 VAL A 41 -2.186 -9.984 3.232 1.00 0.00 C ATOM 0 H VAL A 41 -2.812 -7.351 2.115 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.286 -7.200 4.994 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.218 -9.348 5.292 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.178 -10.823 4.769 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.663 -9.268 5.485 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.836 -9.533 3.734 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.231 -11.051 3.448 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.736 -9.776 2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.146 -9.682 3.108 1.00 0.00 H new ATOM 585 N GLN A 42 -0.795 -6.766 5.236 1.00 0.00 N ATOM 586 CA GLN A 42 0.631 -6.530 5.384 1.00 0.00 C ATOM 587 C GLN A 42 1.348 -7.886 5.339 1.00 0.00 C ATOM 588 O GLN A 42 1.620 -8.482 6.378 1.00 0.00 O ATOM 589 CB GLN A 42 0.913 -5.768 6.693 1.00 0.00 C ATOM 590 CG GLN A 42 2.345 -5.202 6.726 1.00 0.00 C ATOM 591 CD GLN A 42 2.447 -3.900 5.930 1.00 0.00 C ATOM 592 OE1 GLN A 42 1.741 -2.938 6.207 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.308 -3.819 4.923 1.00 0.00 N ATOM 0 H GLN A 42 -1.328 -6.617 6.093 1.00 0.00 H new ATOM 0 HA GLN A 42 1.005 -5.907 4.572 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.197 -4.953 6.801 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.766 -6.436 7.542 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.644 -5.023 7.759 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.038 -5.937 6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.897 -4.618 4.690 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.381 -2.957 4.382 1.00 0.00 H new ATOM 602 N VAL A 43 1.646 -8.379 4.135 1.00 0.00 N ATOM 603 CA VAL A 43 2.558 -9.491 3.932 1.00 0.00 C ATOM 604 C VAL A 43 3.912 -9.186 4.578 1.00 0.00 C ATOM 605 O VAL A 43 4.408 -9.989 5.363 1.00 0.00 O ATOM 606 CB VAL A 43 2.715 -9.890 2.451 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.637 -10.874 2.031 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.639 -8.689 1.495 1.00 0.00 C ATOM 0 H VAL A 43 1.254 -8.009 3.269 1.00 0.00 H new ATOM 0 HA VAL A 43 2.117 -10.359 4.422 1.00 0.00 H new ATOM 0 HB VAL A 43 3.705 -10.341 2.380 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.773 -11.137 0.982 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.707 -11.773 2.643 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.656 -10.419 2.166 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.756 -9.034 0.468 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.672 -8.197 1.605 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.434 -7.983 1.734 1.00 0.00 H new ATOM 618 N HIS A 44 4.499 -8.029 4.231 1.00 0.00 N ATOM 619 CA HIS A 44 5.785 -7.536 4.713 1.00 0.00 C ATOM 620 C HIS A 44 5.989 -6.071 4.278 1.00 0.00 C ATOM 621 O HIS A 44 5.109 -5.489 3.645 1.00 0.00 O ATOM 622 CB HIS A 44 6.927 -8.460 4.249 1.00 0.00 C ATOM 623 CG HIS A 44 7.184 -8.566 2.761 1.00 0.00 C ATOM 624 ND1 HIS A 44 8.395 -8.369 2.140 1.00 0.00 N ATOM 625 CD2 HIS A 44 6.304 -8.965 1.795 1.00 0.00 C ATOM 626 CE1 HIS A 44 8.242 -8.659 0.836 1.00 0.00 C ATOM 627 NE2 HIS A 44 6.980 -9.030 0.579 1.00 0.00 N ATOM 0 H HIS A 44 4.061 -7.385 3.573 1.00 0.00 H new ATOM 0 HA HIS A 44 5.794 -7.551 5.803 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.847 -8.121 4.725 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.723 -9.462 4.627 1.00 0.00 H new ATOM 0 HD2 HIS A 44 5.259 -9.192 1.949 1.00 0.00 H new ATOM 0 HE1 HIS A 44 9.028 -8.601 0.097 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.593 -9.304 -0.324 1.00 0.00 H new ATOM 635 N GLU A 45 7.086 -5.446 4.721 1.00 0.00 N ATOM 636 CA GLU A 45 7.674 -4.196 4.224 1.00 0.00 C ATOM 637 C GLU A 45 8.636 -4.542 3.059 1.00 0.00 C ATOM 638 O GLU A 45 8.991 -5.709 2.875 1.00 0.00 O ATOM 639 CB GLU A 45 8.425 -3.525 5.406 1.00 0.00 C ATOM 640 CG GLU A 45 8.270 -1.997 5.545 1.00 0.00 C ATOM 641 CD GLU A 45 9.387 -1.175 4.893 1.00 0.00 C ATOM 642 OE1 GLU A 45 9.461 -1.206 3.647 1.00 0.00 O ATOM 643 OE2 GLU A 45 10.134 -0.509 5.641 1.00 0.00 O ATOM 0 H GLU A 45 7.627 -5.830 5.495 1.00 0.00 H new ATOM 0 HA GLU A 45 6.918 -3.506 3.850 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.084 -3.988 6.332 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.487 -3.752 5.308 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.317 -1.701 5.106 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.224 -1.746 6.605 1.00 0.00 H new ATOM 650 N GLY A 46 9.154 -3.532 2.353 1.00 0.00 N ATOM 651 CA GLY A 46 9.957 -3.621 1.136 1.00 0.00 C ATOM 652 C GLY A 46 9.102 -3.931 -0.103 1.00 0.00 C ATOM 653 O GLY A 46 8.162 -4.726 -0.016 1.00 0.00 O ATOM 0 H GLY A 46 9.011 -2.564 2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.487 -2.681 0.983 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.713 -4.397 1.257 1.00 0.00 H new ATOM 657 N PRO A 47 9.365 -3.280 -1.254 1.00 0.00 N ATOM 658 CA PRO A 47 8.558 -3.432 -2.460 1.00 0.00 C ATOM 659 C PRO A 47 8.882 -4.751 -3.170 1.00 0.00 C ATOM 660 O PRO A 47 10.043 -5.156 -3.222 1.00 0.00 O ATOM 661 CB PRO A 47 8.914 -2.216 -3.316 1.00 0.00 C ATOM 662 CG PRO A 47 10.371 -1.928 -2.959 1.00 0.00 C ATOM 663 CD PRO A 47 10.446 -2.324 -1.485 1.00 0.00 C ATOM 0 HA PRO A 47 7.489 -3.474 -2.249 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.798 -2.428 -4.379 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.271 -1.365 -3.088 1.00 0.00 H new ATOM 0 HG2 PRO A 47 11.060 -2.512 -3.570 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.624 -0.878 -3.109 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.413 -2.769 -1.252 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.334 -1.450 -0.843 1.00 0.00 H new ATOM 671 N CYS A 48 7.855 -5.400 -3.731 1.00 0.00 N ATOM 672 CA CYS A 48 8.033 -6.589 -4.564 1.00 0.00 C ATOM 673 C CYS A 48 8.364 -6.130 -5.979 1.00 0.00 C ATOM 674 O CYS A 48 9.512 -6.182 -6.408 1.00 0.00 O ATOM 675 CB CYS A 48 6.764 -7.460 -4.587 1.00 0.00 C ATOM 676 SG CYS A 48 6.521 -8.584 -3.188 1.00 0.00 S ATOM 0 H CYS A 48 6.882 -5.115 -3.619 1.00 0.00 H new ATOM 0 HA CYS A 48 8.839 -7.195 -4.151 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.899 -6.799 -4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.775 -8.053 -5.501 1.00 0.00 H new ATOM 681 N ASP A 49 7.324 -5.697 -6.690 1.00 0.00 N ATOM 682 CA ASP A 49 7.271 -5.419 -8.103 1.00 0.00 C ATOM 683 C ASP A 49 5.898 -4.801 -8.401 1.00 0.00 C ATOM 684 O ASP A 49 5.064 -4.742 -7.493 1.00 0.00 O ATOM 685 CB ASP A 49 7.437 -6.749 -8.863 1.00 0.00 C ATOM 686 CG ASP A 49 7.410 -6.594 -10.387 1.00 0.00 C ATOM 687 OD1 ASP A 49 7.731 -5.479 -10.860 1.00 0.00 O ATOM 688 OD2 ASP A 49 7.051 -7.587 -11.054 1.00 0.00 O ATOM 0 H ASP A 49 6.425 -5.520 -6.242 1.00 0.00 H new ATOM 0 HA ASP A 49 8.059 -4.732 -8.411 1.00 0.00 H new ATOM 0 HB2 ASP A 49 8.380 -7.210 -8.570 1.00 0.00 H new ATOM 0 HB3 ASP A 49 6.642 -7.431 -8.562 1.00 0.00 H new ATOM 693 N GLU A 50 5.713 -4.188 -9.577 1.00 0.00 N ATOM 694 CA GLU A 50 4.453 -3.918 -10.277 1.00 0.00 C ATOM 695 C GLU A 50 4.675 -2.848 -11.341 1.00 0.00 C ATOM 696 O GLU A 50 4.640 -3.118 -12.539 1.00 0.00 O ATOM 697 CB GLU A 50 3.205 -3.693 -9.403 1.00 0.00 C ATOM 698 CG GLU A 50 1.954 -3.488 -10.271 1.00 0.00 C ATOM 699 CD GLU A 50 0.665 -3.363 -9.454 1.00 0.00 C ATOM 700 OE1 GLU A 50 0.700 -3.665 -8.239 1.00 0.00 O ATOM 701 OE2 GLU A 50 -0.358 -2.963 -10.048 1.00 0.00 O ATOM 0 H GLU A 50 6.511 -3.839 -10.108 1.00 0.00 H new ATOM 0 HA GLU A 50 4.179 -4.853 -10.766 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.059 -4.549 -8.745 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.356 -2.822 -8.765 1.00 0.00 H new ATOM 0 HG2 GLU A 50 2.082 -2.590 -10.875 1.00 0.00 H new ATOM 0 HG3 GLU A 50 1.858 -4.325 -10.962 1.00 0.00 H new ATOM 708 N HIS A 51 4.858 -1.615 -10.859 1.00 0.00 N ATOM 709 CA HIS A 51 5.049 -0.417 -11.653 1.00 0.00 C ATOM 710 C HIS A 51 6.039 0.486 -10.912 1.00 0.00 C ATOM 711 O HIS A 51 5.653 1.359 -10.134 1.00 0.00 O ATOM 712 CB HIS A 51 3.690 0.240 -11.981 1.00 0.00 C ATOM 713 CG HIS A 51 2.920 0.874 -10.836 1.00 0.00 C ATOM 714 ND1 HIS A 51 2.735 2.230 -10.662 1.00 0.00 N ATOM 715 CD2 HIS A 51 2.288 0.242 -9.797 1.00 0.00 C ATOM 716 CE1 HIS A 51 2.012 2.403 -9.543 1.00 0.00 C ATOM 717 NE2 HIS A 51 1.719 1.224 -8.979 1.00 0.00 N ATOM 0 H HIS A 51 4.876 -1.426 -9.857 1.00 0.00 H new ATOM 0 HA HIS A 51 5.483 -0.642 -12.627 1.00 0.00 H new ATOM 0 HB2 HIS A 51 3.862 1.007 -12.736 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.052 -0.518 -12.436 1.00 0.00 H new ATOM 0 HD2 HIS A 51 2.238 -0.825 -9.638 1.00 0.00 H new ATOM 0 HE1 HIS A 51 1.708 3.363 -9.151 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.186 1.072 -8.122 1.00 0.00 H new ATOM 725 N ASP A 52 7.335 0.237 -11.093 1.00 0.00 N ATOM 726 CA ASP A 52 8.402 1.079 -10.572 1.00 0.00 C ATOM 727 C ASP A 52 8.265 2.530 -11.044 1.00 0.00 C ATOM 728 O ASP A 52 7.776 2.809 -12.139 1.00 0.00 O ATOM 729 CB ASP A 52 9.792 0.521 -10.910 1.00 0.00 C ATOM 730 CG ASP A 52 9.966 0.186 -12.397 1.00 0.00 C ATOM 731 OD1 ASP A 52 9.259 -0.749 -12.841 1.00 0.00 O ATOM 732 OD2 ASP A 52 10.795 0.845 -13.058 1.00 0.00 O ATOM 0 H ASP A 52 7.675 -0.570 -11.615 1.00 0.00 H new ATOM 0 HA ASP A 52 8.301 1.073 -9.487 1.00 0.00 H new ATOM 0 HB2 ASP A 52 10.549 1.249 -10.618 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.969 -0.378 -10.319 1.00 0.00 H new ATOM 737 N HIS A 53 8.672 3.459 -10.171 1.00 0.00 N ATOM 738 CA HIS A 53 8.559 4.900 -10.362 1.00 0.00 C ATOM 739 C HIS A 53 9.517 5.623 -9.400 1.00 0.00 C ATOM 740 O HIS A 53 9.103 6.470 -8.605 1.00 0.00 O ATOM 741 CB HIS A 53 7.085 5.342 -10.209 1.00 0.00 C ATOM 742 CG HIS A 53 6.379 4.901 -8.941 1.00 0.00 C ATOM 743 ND1 HIS A 53 5.749 3.692 -8.741 1.00 0.00 N ATOM 744 CD2 HIS A 53 6.178 5.652 -7.813 1.00 0.00 C ATOM 745 CE1 HIS A 53 5.188 3.715 -7.523 1.00 0.00 C ATOM 746 NE2 HIS A 53 5.422 4.888 -6.911 1.00 0.00 N ATOM 0 H HIS A 53 9.105 3.213 -9.281 1.00 0.00 H new ATOM 0 HA HIS A 53 8.858 5.175 -11.373 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.047 6.430 -10.261 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.524 4.962 -11.063 1.00 0.00 H new ATOM 0 HD1 HIS A 53 5.715 2.916 -9.403 1.00 0.00 H new ATOM 0 HD2 HIS A 53 6.538 6.656 -7.647 1.00 0.00 H new ATOM 0 HE1 HIS A 53 4.624 2.901 -7.092 1.00 0.00 H new ATOM 754 N ASP A 54 10.801 5.250 -9.424 1.00 0.00 N ATOM 755 CA ASP A 54 11.879 5.961 -8.741 1.00 0.00 C ATOM 756 C ASP A 54 12.357 7.173 -9.567 1.00 0.00 C ATOM 757 O ASP A 54 11.903 7.386 -10.693 1.00 0.00 O ATOM 758 CB ASP A 54 13.026 4.989 -8.393 1.00 0.00 C ATOM 759 CG ASP A 54 13.660 4.249 -9.581 1.00 0.00 C ATOM 760 OD1 ASP A 54 12.920 3.957 -10.547 1.00 0.00 O ATOM 761 OD2 ASP A 54 14.851 3.896 -9.447 1.00 0.00 O ATOM 0 H ASP A 54 11.124 4.426 -9.931 1.00 0.00 H new ATOM 0 HA ASP A 54 11.498 6.361 -7.801 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.808 5.549 -7.879 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.648 4.249 -7.688 1.00 0.00 H new ATOM 766 N PHE A 55 13.223 8.009 -8.974 1.00 0.00 N ATOM 767 CA PHE A 55 13.969 9.065 -9.657 1.00 0.00 C ATOM 768 C PHE A 55 15.358 8.534 -9.995 1.00 0.00 C ATOM 769 O PHE A 55 15.964 7.949 -9.068 1.00 0.00 O ATOM 770 CB PHE A 55 14.091 10.320 -8.778 1.00 0.00 C ATOM 771 CG PHE A 55 12.784 11.038 -8.502 1.00 0.00 C ATOM 772 CD1 PHE A 55 12.257 11.932 -9.455 1.00 0.00 C ATOM 773 CD2 PHE A 55 12.106 10.835 -7.285 1.00 0.00 C ATOM 774 CE1 PHE A 55 11.060 12.622 -9.189 1.00 0.00 C ATOM 775 CE2 PHE A 55 10.909 11.525 -7.019 1.00 0.00 C ATOM 776 CZ PHE A 55 10.387 12.419 -7.971 1.00 0.00 C ATOM 777 OXT PHE A 55 15.808 8.783 -11.134 1.00 0.00 O ATOM 0 H PHE A 55 13.426 7.963 -7.975 1.00 0.00 H new ATOM 0 HA PHE A 55 13.436 9.347 -10.565 1.00 0.00 H new ATOM 0 HB2 PHE A 55 14.541 10.037 -7.826 1.00 0.00 H new ATOM 0 HB3 PHE A 55 14.777 11.017 -9.259 1.00 0.00 H new ATOM 0 HD1 PHE A 55 12.773 12.088 -10.391 1.00 0.00 H new ATOM 0 HD2 PHE A 55 12.506 10.148 -6.554 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.658 13.308 -9.920 1.00 0.00 H new ATOM 0 HE2 PHE A 55 10.391 11.368 -6.084 1.00 0.00 H new ATOM 0 HZ PHE A 55 9.469 12.950 -7.767 1.00 0.00 H new TER 787 PHE A 55