USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 398 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: C 27 SER OG : rot -140:sc= 0.468 USER MOD Set 1.2: C 31 HIS : no HE2:sc= -1.26 K(o=-6,f=-12!) USER MOD Set 1.3: C 35 HIS : no HE2:sc= -5.17! C(o=-6!,f=-7.4!) USER MOD Single : C 1 GLY N :NH3+ -116:sc= 0.0988 (180deg=0) USER MOD Single : C 3 MET CE :methyl -152:sc= -0.281 (180deg=-2.36!) USER MOD Single : C 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 7 ASN : amide:sc= 0.203 K(o=0.2,f=-2.6!) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 44 THR OG1 : rot 126:sc= 0.663 USER MOD Single : C 47 ASN : amide:sc= -0.812 K(o=-0.81,f=-4.8!) USER MOD Single : C 53 MET CE :methyl -166:sc= -0.0561 (180deg=-0.343) USER MOD Single : C 54 LYS NZ :NH3+ -165:sc= -0.0766 (180deg=-0.329) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 18.042 2.998 -12.438 1.00 9.72 N ATOM 2 CA GLY C 1 18.882 3.225 -11.239 1.00 9.27 C ATOM 3 C GLY C 1 18.647 4.594 -10.639 1.00 8.70 C ATOM 4 O GLY C 1 17.870 5.384 -11.183 1.00 8.65 O ATOM 0 H1 GLY C 1 17.377 2.220 -12.254 1.00 9.72 H new ATOM 0 H2 GLY C 1 17.509 3.864 -12.658 1.00 9.72 H new ATOM 0 H3 GLY C 1 18.649 2.751 -13.245 1.00 9.72 H new ATOM 0 HA2 GLY C 1 18.666 2.460 -10.494 1.00 9.27 H new ATOM 0 HA3 GLY C 1 19.933 3.121 -11.507 1.00 9.27 H new ATOM 10 N ALA C 2 19.319 4.870 -9.520 1.00 8.53 N ATOM 11 CA ALA C 2 19.197 6.149 -8.820 1.00 8.31 C ATOM 12 C ALA C 2 17.742 6.436 -8.452 1.00 7.77 C ATOM 13 O ALA C 2 17.242 7.545 -8.652 1.00 7.87 O ATOM 14 CB ALA C 2 19.778 7.280 -9.664 1.00 9.32 C ATOM 0 H ALA C 2 19.961 4.215 -9.075 1.00 8.53 H new ATOM 0 HA ALA C 2 19.769 6.085 -7.894 1.00 8.31 H new ATOM 0 HB1 ALA C 2 19.678 8.223 -9.127 1.00 9.32 H new ATOM 0 HB2 ALA C 2 20.832 7.084 -9.859 1.00 9.32 H new ATOM 0 HB3 ALA C 2 19.239 7.342 -10.609 1.00 9.32 H new ATOM 20 N MET C 3 17.058 5.426 -7.926 1.00 7.49 N ATOM 21 CA MET C 3 15.656 5.578 -7.556 1.00 7.30 C ATOM 22 C MET C 3 15.418 5.127 -6.121 1.00 6.70 C ATOM 23 O MET C 3 14.293 5.188 -5.616 1.00 6.89 O ATOM 24 CB MET C 3 14.761 4.780 -8.509 1.00 7.75 C ATOM 25 CG MET C 3 14.915 3.273 -8.386 1.00 7.94 C ATOM 26 SD MET C 3 13.875 2.375 -9.555 1.00 9.10 S ATOM 27 CE MET C 3 12.267 3.078 -9.195 1.00 9.26 C ATOM 0 H MET C 3 17.448 4.500 -7.747 1.00 7.49 H new ATOM 0 HA MET C 3 15.402 6.635 -7.632 1.00 7.30 H new ATOM 0 HB2 MET C 3 13.721 5.045 -8.321 1.00 7.75 H new ATOM 0 HB3 MET C 3 14.985 5.075 -9.534 1.00 7.75 H new ATOM 0 HG2 MET C 3 15.958 3.003 -8.551 1.00 7.94 H new ATOM 0 HG3 MET C 3 14.663 2.967 -7.371 1.00 7.94 H new ATOM 0 HE1 MET C 3 11.491 2.348 -9.426 1.00 9.26 H new ATOM 0 HE2 MET C 3 12.214 3.343 -8.139 1.00 9.26 H new ATOM 0 HE3 MET C 3 12.117 3.971 -9.801 1.00 9.26 H new ATOM 37 N GLY C 4 16.479 4.679 -5.468 1.00 6.28 N ATOM 38 CA GLY C 4 16.363 4.204 -4.106 1.00 5.98 C ATOM 39 C GLY C 4 16.106 2.715 -4.045 1.00 5.54 C ATOM 40 O GLY C 4 16.138 2.030 -5.069 1.00 5.78 O ATOM 0 H GLY C 4 17.420 4.636 -5.858 1.00 6.28 H new ATOM 0 HA2 GLY C 4 17.278 4.436 -3.562 1.00 5.98 H new ATOM 0 HA3 GLY C 4 15.552 4.733 -3.606 1.00 5.98 H new ATOM 44 N MET C 5 15.852 2.210 -2.849 1.00 5.20 N ATOM 45 CA MET C 5 15.583 0.794 -2.665 1.00 5.05 C ATOM 46 C MET C 5 14.094 0.520 -2.789 1.00 4.43 C ATOM 47 O MET C 5 13.301 0.958 -1.956 1.00 4.40 O ATOM 48 CB MET C 5 16.091 0.325 -1.302 1.00 5.60 C ATOM 49 CG MET C 5 17.606 0.339 -1.177 1.00 5.93 C ATOM 50 SD MET C 5 18.403 -0.842 -2.282 1.00 6.97 S ATOM 51 CE MET C 5 20.123 -0.594 -1.851 1.00 7.52 C ATOM 0 H MET C 5 15.827 2.760 -1.991 1.00 5.20 H new ATOM 0 HA MET C 5 16.109 0.240 -3.442 1.00 5.05 H new ATOM 0 HB2 MET C 5 15.665 0.962 -0.527 1.00 5.60 H new ATOM 0 HB3 MET C 5 15.729 -0.687 -1.118 1.00 5.60 H new ATOM 0 HG2 MET C 5 17.976 1.341 -1.394 1.00 5.93 H new ATOM 0 HG3 MET C 5 17.884 0.113 -0.148 1.00 5.93 H new ATOM 0 HE1 MET C 5 20.748 -1.256 -2.451 1.00 7.52 H new ATOM 0 HE2 MET C 5 20.401 0.442 -2.045 1.00 7.52 H new ATOM 0 HE3 MET C 5 20.269 -0.817 -0.794 1.00 7.52 H new ATOM 61 N ARG C 6 13.713 -0.193 -3.835 1.00 4.24 N ATOM 62 CA ARG C 6 12.313 -0.509 -4.075 1.00 3.84 C ATOM 63 C ARG C 6 12.047 -1.984 -3.820 1.00 3.44 C ATOM 64 O ARG C 6 11.280 -2.634 -4.536 1.00 3.62 O ATOM 65 CB ARG C 6 11.903 -0.122 -5.498 1.00 4.42 C ATOM 66 CG ARG C 6 11.857 1.382 -5.742 1.00 4.83 C ATOM 67 CD ARG C 6 10.766 2.067 -4.923 1.00 5.12 C ATOM 68 NE ARG C 6 11.071 2.099 -3.491 1.00 5.50 N ATOM 69 CZ ARG C 6 10.168 1.925 -2.527 1.00 6.05 C ATOM 70 NH1 ARG C 6 8.888 1.751 -2.828 1.00 6.23 N ATOM 71 NH2 ARG C 6 10.548 1.938 -1.256 1.00 6.70 N ATOM 0 H ARG C 6 14.355 -0.566 -4.535 1.00 4.24 H new ATOM 0 HA ARG C 6 11.708 0.073 -3.380 1.00 3.84 H new ATOM 0 HB2 ARG C 6 12.602 -0.573 -6.202 1.00 4.42 H new ATOM 0 HB3 ARG C 6 10.921 -0.544 -5.710 1.00 4.42 H new ATOM 0 HG2 ARG C 6 12.824 1.818 -5.492 1.00 4.83 H new ATOM 0 HG3 ARG C 6 11.686 1.571 -6.802 1.00 4.83 H new ATOM 0 HD2 ARG C 6 10.632 3.086 -5.285 1.00 5.12 H new ATOM 0 HD3 ARG C 6 9.821 1.547 -5.078 1.00 5.12 H new ATOM 0 HE ARG C 6 12.038 2.265 -3.213 1.00 5.50 H new ATOM 0 HH11 ARG C 6 8.589 1.750 -3.803 1.00 6.23 H new ATOM 0 HH12 ARG C 6 8.203 1.618 -2.084 1.00 6.23 H new ATOM 0 HH21 ARG C 6 11.530 2.081 -1.019 1.00 6.70 H new ATOM 0 HH22 ARG C 6 9.859 1.805 -0.516 1.00 6.70 H new ATOM 85 N ASN C 7 12.694 -2.502 -2.791 1.00 3.12 N ATOM 86 CA ASN C 7 12.508 -3.882 -2.381 1.00 2.89 C ATOM 87 C ASN C 7 11.503 -3.939 -1.234 1.00 2.41 C ATOM 88 O ASN C 7 11.596 -3.174 -0.273 1.00 2.30 O ATOM 89 CB ASN C 7 13.855 -4.498 -1.967 1.00 3.14 C ATOM 90 CG ASN C 7 14.423 -3.880 -0.699 1.00 3.69 C ATOM 91 OD1 ASN C 7 15.032 -2.810 -0.738 1.00 3.92 O ATOM 92 ND2 ASN C 7 14.259 -4.560 0.427 1.00 4.47 N ATOM 0 H ASN C 7 13.359 -1.981 -2.219 1.00 3.12 H new ATOM 0 HA ASN C 7 12.117 -4.462 -3.217 1.00 2.89 H new ATOM 0 HB2 ASN C 7 13.728 -5.570 -1.817 1.00 3.14 H new ATOM 0 HB3 ASN C 7 14.571 -4.372 -2.779 1.00 3.14 H new ATOM 0 HD21 ASN C 7 14.643 -4.200 1.301 1.00 4.47 H new ATOM 0 HD22 ASN C 7 13.748 -5.443 0.420 1.00 4.47 H new ATOM 99 N LEU C 8 10.528 -4.823 -1.354 1.00 2.43 N ATOM 100 CA LEU C 8 9.472 -4.935 -0.361 1.00 2.22 C ATOM 101 C LEU C 8 9.637 -6.226 0.431 1.00 2.05 C ATOM 102 O LEU C 8 8.941 -7.213 0.192 1.00 2.28 O ATOM 103 CB LEU C 8 8.106 -4.902 -1.050 1.00 2.67 C ATOM 104 CG LEU C 8 7.918 -3.758 -2.054 1.00 3.12 C ATOM 105 CD1 LEU C 8 6.579 -3.877 -2.759 1.00 3.73 C ATOM 106 CD2 LEU C 8 8.041 -2.408 -1.363 1.00 3.28 C ATOM 0 H LEU C 8 10.445 -5.477 -2.133 1.00 2.43 H new ATOM 0 HA LEU C 8 9.537 -4.093 0.329 1.00 2.22 H new ATOM 0 HB2 LEU C 8 7.953 -5.849 -1.567 1.00 2.67 H new ATOM 0 HB3 LEU C 8 7.332 -4.827 -0.287 1.00 2.67 H new ATOM 0 HG LEU C 8 8.707 -3.831 -2.803 1.00 3.12 H new ATOM 0 HD11 LEU C 8 6.466 -3.056 -3.467 1.00 3.73 H new ATOM 0 HD12 LEU C 8 6.532 -4.826 -3.294 1.00 3.73 H new ATOM 0 HD13 LEU C 8 5.776 -3.835 -2.024 1.00 3.73 H new ATOM 0 HD21 LEU C 8 7.904 -1.611 -2.094 1.00 3.28 H new ATOM 0 HD22 LEU C 8 7.278 -2.325 -0.589 1.00 3.28 H new ATOM 0 HD23 LEU C 8 9.029 -2.320 -0.910 1.00 3.28 H new ATOM 118 N ASP C 9 10.580 -6.221 1.360 1.00 1.84 N ATOM 119 CA ASP C 9 10.913 -7.422 2.114 1.00 2.00 C ATOM 120 C ASP C 9 10.330 -7.398 3.515 1.00 1.50 C ATOM 121 O ASP C 9 10.057 -8.448 4.095 1.00 1.80 O ATOM 122 CB ASP C 9 12.425 -7.604 2.178 1.00 2.47 C ATOM 123 CG ASP C 9 12.997 -8.010 0.840 1.00 3.10 C ATOM 124 OD1 ASP C 9 12.864 -9.195 0.474 1.00 3.42 O ATOM 125 OD2 ASP C 9 13.561 -7.145 0.140 1.00 3.75 O ATOM 0 H ASP C 9 11.129 -5.399 1.611 1.00 1.84 H new ATOM 0 HA ASP C 9 10.468 -8.267 1.589 1.00 2.00 H new ATOM 0 HB2 ASP C 9 12.890 -6.674 2.505 1.00 2.47 H new ATOM 0 HB3 ASP C 9 12.669 -8.361 2.923 1.00 2.47 H new ATOM 130 N GLU C 10 10.137 -6.208 4.064 1.00 0.94 N ATOM 131 CA GLU C 10 9.519 -6.086 5.375 1.00 0.79 C ATOM 132 C GLU C 10 8.040 -6.403 5.253 1.00 0.64 C ATOM 133 O GLU C 10 7.443 -7.029 6.126 1.00 0.77 O ATOM 134 CB GLU C 10 9.701 -4.681 5.951 1.00 1.08 C ATOM 135 CG GLU C 10 11.147 -4.228 6.035 1.00 1.88 C ATOM 136 CD GLU C 10 11.294 -2.905 6.756 1.00 2.35 C ATOM 137 OE1 GLU C 10 11.083 -1.852 6.119 1.00 2.58 O ATOM 138 OE2 GLU C 10 11.629 -2.911 7.961 1.00 2.92 O ATOM 0 H GLU C 10 10.396 -5.323 3.628 1.00 0.94 H new ATOM 0 HA GLU C 10 10.002 -6.788 6.054 1.00 0.79 H new ATOM 0 HB2 GLU C 10 9.145 -3.973 5.336 1.00 1.08 H new ATOM 0 HB3 GLU C 10 9.263 -4.649 6.949 1.00 1.08 H new ATOM 0 HG2 GLU C 10 11.734 -4.988 6.551 1.00 1.88 H new ATOM 0 HG3 GLU C 10 11.556 -4.138 5.029 1.00 1.88 H new ATOM 145 N CYS C 11 7.459 -5.959 4.153 1.00 0.58 N ATOM 146 CA CYS C 11 6.067 -6.213 3.855 1.00 0.44 C ATOM 147 C CYS C 11 5.860 -7.656 3.408 1.00 0.37 C ATOM 148 O CYS C 11 6.043 -7.997 2.237 1.00 0.37 O ATOM 149 CB CYS C 11 5.612 -5.250 2.773 1.00 0.42 C ATOM 150 SG CYS C 11 3.860 -5.329 2.379 1.00 0.31 S ATOM 0 H CYS C 11 7.943 -5.411 3.442 1.00 0.58 H new ATOM 0 HA CYS C 11 5.473 -6.059 4.756 1.00 0.44 H new ATOM 0 HB2 CYS C 11 5.854 -4.234 3.086 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.183 -5.449 1.866 1.00 0.42 H new ATOM 155 N GLU C 12 5.474 -8.495 4.352 1.00 0.38 N ATOM 156 CA GLU C 12 5.276 -9.914 4.100 1.00 0.38 C ATOM 157 C GLU C 12 4.109 -10.149 3.146 1.00 0.32 C ATOM 158 O GLU C 12 4.150 -11.047 2.305 1.00 0.36 O ATOM 159 CB GLU C 12 5.037 -10.631 5.426 1.00 0.46 C ATOM 160 CG GLU C 12 6.168 -10.420 6.419 1.00 1.30 C ATOM 161 CD GLU C 12 5.877 -10.995 7.786 1.00 1.87 C ATOM 162 OE1 GLU C 12 5.239 -10.297 8.603 1.00 2.70 O ATOM 163 OE2 GLU C 12 6.302 -12.139 8.056 1.00 2.11 O ATOM 0 H GLU C 12 5.289 -8.214 5.315 1.00 0.38 H new ATOM 0 HA GLU C 12 6.171 -10.315 3.625 1.00 0.38 H new ATOM 0 HB2 GLU C 12 4.104 -10.276 5.863 1.00 0.46 H new ATOM 0 HB3 GLU C 12 4.916 -11.698 5.241 1.00 0.46 H new ATOM 0 HG2 GLU C 12 7.077 -10.876 6.026 1.00 1.30 H new ATOM 0 HG3 GLU C 12 6.363 -9.352 6.516 1.00 1.30 H new ATOM 170 N VAL C 13 3.082 -9.321 3.270 1.00 0.28 N ATOM 171 CA VAL C 13 1.868 -9.480 2.478 1.00 0.28 C ATOM 172 C VAL C 13 2.129 -9.271 0.981 1.00 0.22 C ATOM 173 O VAL C 13 1.488 -9.903 0.142 1.00 0.22 O ATOM 174 CB VAL C 13 0.744 -8.541 2.976 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.172 -7.093 2.904 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.540 -8.751 2.193 1.00 0.90 C ATOM 0 H VAL C 13 3.064 -8.530 3.913 1.00 0.28 H new ATOM 0 HA VAL C 13 1.535 -10.509 2.612 1.00 0.28 H new ATOM 0 HB VAL C 13 0.551 -8.792 4.019 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.362 -6.456 3.260 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.053 -6.943 3.528 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.410 -6.835 1.872 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.309 -8.076 2.568 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.360 -8.546 1.138 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.873 -9.782 2.311 1.00 0.90 H new ATOM 186 N CYS C 14 3.083 -8.406 0.638 1.00 0.22 N ATOM 187 CA CYS C 14 3.447 -8.213 -0.764 1.00 0.23 C ATOM 188 C CYS C 14 4.108 -9.464 -1.332 1.00 0.21 C ATOM 189 O CYS C 14 3.961 -9.772 -2.515 1.00 0.27 O ATOM 190 CB CYS C 14 4.361 -7.002 -0.940 1.00 0.31 C ATOM 191 SG CYS C 14 3.479 -5.469 -1.327 1.00 0.42 S ATOM 0 H CYS C 14 3.610 -7.836 1.300 1.00 0.22 H new ATOM 0 HA CYS C 14 2.527 -8.025 -1.318 1.00 0.23 H new ATOM 0 HB2 CYS C 14 4.937 -6.858 -0.026 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.075 -7.210 -1.737 1.00 0.31 H new ATOM 196 N ARG C 15 4.815 -10.195 -0.480 1.00 0.21 N ATOM 197 CA ARG C 15 5.416 -11.462 -0.882 1.00 0.27 C ATOM 198 C ARG C 15 4.328 -12.484 -1.174 1.00 0.27 C ATOM 199 O ARG C 15 4.450 -13.297 -2.093 1.00 0.36 O ATOM 200 CB ARG C 15 6.348 -11.999 0.200 1.00 0.36 C ATOM 201 CG ARG C 15 7.654 -11.233 0.329 1.00 1.07 C ATOM 202 CD ARG C 15 8.540 -11.851 1.396 1.00 1.04 C ATOM 203 NE ARG C 15 9.869 -11.239 1.452 1.00 1.79 N ATOM 204 CZ ARG C 15 10.700 -11.377 2.484 1.00 2.20 C ATOM 205 NH1 ARG C 15 10.332 -12.089 3.541 1.00 2.17 N ATOM 206 NH2 ARG C 15 11.899 -10.810 2.462 1.00 3.06 N ATOM 0 H ARG C 15 4.987 -9.934 0.491 1.00 0.21 H new ATOM 0 HA ARG C 15 6.003 -11.285 -1.783 1.00 0.27 H new ATOM 0 HB2 ARG C 15 5.828 -11.974 1.158 1.00 0.36 H new ATOM 0 HB3 ARG C 15 6.572 -13.044 -0.014 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.176 -11.232 -0.628 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.447 -10.193 0.580 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.056 -11.749 2.368 1.00 1.04 H new ATOM 0 HD3 ARG C 15 8.644 -12.919 1.202 1.00 1.04 H new ATOM 0 HE ARG C 15 10.175 -10.677 0.658 1.00 1.79 H new ATOM 0 HH11 ARG C 15 9.413 -12.531 3.563 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.968 -12.195 4.331 1.00 2.17 H new ATOM 0 HH21 ARG C 15 12.190 -10.264 1.651 1.00 3.06 H new ATOM 0 HH22 ARG C 15 12.530 -10.920 3.256 1.00 3.06 H new ATOM 220 N ASP C 16 3.256 -12.420 -0.395 1.00 0.25 N ATOM 221 CA ASP C 16 2.108 -13.299 -0.586 1.00 0.35 C ATOM 222 C ASP C 16 1.353 -12.943 -1.858 1.00 0.40 C ATOM 223 O ASP C 16 0.533 -13.720 -2.341 1.00 0.55 O ATOM 224 CB ASP C 16 1.152 -13.216 0.609 1.00 0.39 C ATOM 225 CG ASP C 16 1.654 -13.961 1.826 1.00 1.04 C ATOM 226 OD1 ASP C 16 1.551 -15.204 1.856 1.00 0.99 O ATOM 227 OD2 ASP C 16 2.159 -13.308 2.763 1.00 1.87 O ATOM 0 H ASP C 16 3.157 -11.764 0.380 1.00 0.25 H new ATOM 0 HA ASP C 16 2.488 -14.317 -0.671 1.00 0.35 H new ATOM 0 HB2 ASP C 16 0.997 -12.169 0.870 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.182 -13.619 0.319 1.00 0.39 H new ATOM 232 N GLY C 17 1.640 -11.774 -2.402 1.00 0.33 N ATOM 233 CA GLY C 17 0.971 -11.337 -3.608 1.00 0.42 C ATOM 234 C GLY C 17 -0.156 -10.370 -3.320 1.00 0.37 C ATOM 235 O GLY C 17 -0.996 -10.107 -4.183 1.00 0.46 O ATOM 0 H GLY C 17 2.326 -11.117 -2.030 1.00 0.33 H new ATOM 0 HA2 GLY C 17 1.694 -10.862 -4.270 1.00 0.42 H new ATOM 0 HA3 GLY C 17 0.576 -12.205 -4.137 1.00 0.42 H new ATOM 239 N GLY C 18 -0.176 -9.840 -2.103 1.00 0.27 N ATOM 240 CA GLY C 18 -1.183 -8.869 -1.736 1.00 0.30 C ATOM 241 C GLY C 18 -1.030 -7.587 -2.518 1.00 0.33 C ATOM 242 O GLY C 18 0.088 -7.113 -2.728 1.00 0.41 O ATOM 0 H GLY C 18 0.489 -10.067 -1.364 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -2.174 -9.287 -1.912 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -1.112 -8.656 -0.669 1.00 0.30 H new ATOM 246 N GLU C 19 -2.144 -7.027 -2.949 1.00 0.44 N ATOM 247 CA GLU C 19 -2.122 -5.843 -3.792 1.00 0.55 C ATOM 248 C GLU C 19 -1.788 -4.595 -2.985 1.00 0.42 C ATOM 249 O GLU C 19 -2.072 -4.512 -1.789 1.00 0.45 O ATOM 250 CB GLU C 19 -3.462 -5.685 -4.513 1.00 0.83 C ATOM 251 CG GLU C 19 -3.774 -6.849 -5.440 1.00 1.15 C ATOM 252 CD GLU C 19 -4.985 -6.605 -6.312 1.00 1.59 C ATOM 253 OE1 GLU C 19 -4.835 -5.996 -7.392 1.00 1.93 O ATOM 254 OE2 GLU C 19 -6.100 -7.011 -5.913 1.00 2.16 O ATOM 0 H GLU C 19 -3.078 -7.372 -2.730 1.00 0.44 H new ATOM 0 HA GLU C 19 -1.337 -5.969 -4.538 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.258 -5.592 -3.774 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -3.452 -4.760 -5.090 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -2.909 -7.042 -6.075 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -3.938 -7.747 -4.844 1.00 1.15 H new ATOM 261 N LEU C 20 -1.154 -3.647 -3.654 1.00 0.40 N ATOM 262 CA LEU C 20 -0.739 -2.399 -3.036 1.00 0.34 C ATOM 263 C LEU C 20 -1.830 -1.347 -3.242 1.00 0.31 C ATOM 264 O LEU C 20 -2.422 -1.271 -4.316 1.00 0.38 O ATOM 265 CB LEU C 20 0.578 -1.946 -3.678 1.00 0.40 C ATOM 266 CG LEU C 20 1.584 -1.237 -2.762 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.905 -1.054 -3.495 1.00 0.55 C ATOM 268 CD2 LEU C 20 1.062 0.112 -2.292 1.00 0.59 C ATOM 0 H LEU C 20 -0.912 -3.721 -4.642 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.586 -2.535 -1.965 1.00 0.34 H new ATOM 0 HB2 LEU C 20 1.066 -2.821 -4.106 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.341 -1.277 -4.505 1.00 0.40 H new ATOM 0 HG LEU C 20 1.734 -1.861 -1.881 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.617 -0.550 -2.841 1.00 0.55 H new ATOM 0 HD12 LEU C 20 3.301 -2.029 -3.780 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.744 -0.452 -4.389 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.802 0.583 -1.646 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.875 0.751 -3.155 1.00 0.59 H new ATOM 0 HD23 LEU C 20 0.134 -0.030 -1.738 1.00 0.59 H new ATOM 280 N PHE C 21 -2.099 -0.549 -2.219 1.00 0.31 N ATOM 281 CA PHE C 21 -3.162 0.449 -2.294 1.00 0.32 C ATOM 282 C PHE C 21 -2.616 1.849 -2.039 1.00 0.29 C ATOM 283 O PHE C 21 -3.157 2.599 -1.228 1.00 0.35 O ATOM 284 CB PHE C 21 -4.265 0.123 -1.279 1.00 0.41 C ATOM 285 CG PHE C 21 -4.899 -1.224 -1.494 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.851 -1.407 -2.485 1.00 0.56 C ATOM 287 CD2 PHE C 21 -4.546 -2.306 -0.701 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.438 -2.642 -2.680 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.131 -3.541 -0.893 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.059 -3.714 -1.900 1.00 0.75 C ATOM 0 H PHE C 21 -1.600 -0.571 -1.330 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.582 0.423 -3.300 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -3.846 0.162 -0.274 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.036 0.891 -1.333 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.137 -0.575 -3.111 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -3.805 -2.181 0.075 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.193 -2.768 -3.442 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -4.863 -4.371 -0.256 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.488 -4.689 -2.077 1.00 0.75 H new ATOM 300 N CYS C 22 -1.548 2.199 -2.740 1.00 0.23 N ATOM 301 CA CYS C 22 -0.880 3.478 -2.530 1.00 0.23 C ATOM 302 C CYS C 22 -0.181 3.949 -3.798 1.00 0.20 C ATOM 303 O CYS C 22 0.269 3.138 -4.606 1.00 0.25 O ATOM 304 CB CYS C 22 0.154 3.359 -1.404 1.00 0.33 C ATOM 305 SG CYS C 22 -0.555 3.207 0.262 1.00 0.77 S ATOM 0 H CYS C 22 -1.124 1.615 -3.461 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.643 4.207 -2.256 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.784 2.490 -1.597 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.802 4.235 -1.430 1.00 0.33 H new ATOM 310 N CYS C 23 -0.115 5.266 -3.973 1.00 0.20 N ATOM 311 CA CYS C 23 0.709 5.862 -5.016 1.00 0.21 C ATOM 312 C CYS C 23 2.178 5.610 -4.676 1.00 0.22 C ATOM 313 O CYS C 23 2.485 5.358 -3.512 1.00 0.24 O ATOM 314 CB CYS C 23 0.445 7.371 -5.100 1.00 0.22 C ATOM 315 SG CYS C 23 -1.280 7.837 -4.823 1.00 0.24 S ATOM 0 H CYS C 23 -0.625 5.941 -3.403 1.00 0.20 H new ATOM 0 HA CYS C 23 0.466 5.415 -5.980 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.070 7.879 -4.365 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.753 7.728 -6.083 1.00 0.22 H new ATOM 320 N ASP C 24 3.073 5.683 -5.659 1.00 0.25 N ATOM 321 CA ASP C 24 4.493 5.374 -5.429 1.00 0.29 C ATOM 322 C ASP C 24 5.039 6.159 -4.237 1.00 0.26 C ATOM 323 O ASP C 24 5.648 5.589 -3.329 1.00 0.28 O ATOM 324 CB ASP C 24 5.326 5.687 -6.677 1.00 0.37 C ATOM 325 CG ASP C 24 6.778 5.271 -6.526 1.00 1.26 C ATOM 326 OD1 ASP C 24 7.586 6.069 -6.008 1.00 2.23 O ATOM 327 OD2 ASP C 24 7.123 4.141 -6.935 1.00 1.26 O ATOM 0 H ASP C 24 2.848 5.951 -6.617 1.00 0.25 H new ATOM 0 HA ASP C 24 4.567 4.309 -5.210 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.893 5.176 -7.537 1.00 0.37 H new ATOM 0 HB3 ASP C 24 5.277 6.756 -6.884 1.00 0.37 H new ATOM 332 N THR C 25 4.780 7.461 -4.233 1.00 0.25 N ATOM 333 CA THR C 25 5.229 8.338 -3.162 1.00 0.26 C ATOM 334 C THR C 25 4.638 7.912 -1.816 1.00 0.20 C ATOM 335 O THR C 25 5.356 7.769 -0.827 1.00 0.23 O ATOM 336 CB THR C 25 4.841 9.796 -3.468 1.00 0.32 C ATOM 337 OG1 THR C 25 5.250 10.128 -4.801 1.00 0.75 O ATOM 338 CG2 THR C 25 5.495 10.753 -2.485 1.00 0.74 C ATOM 0 H THR C 25 4.256 7.935 -4.968 1.00 0.25 H new ATOM 0 HA THR C 25 6.315 8.262 -3.099 1.00 0.26 H new ATOM 0 HB THR C 25 3.759 9.892 -3.374 1.00 0.32 H new ATOM 0 HG1 THR C 25 5.002 11.055 -4.998 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.204 11.776 -2.724 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.172 10.511 -1.472 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.579 10.659 -2.552 1.00 0.74 H new ATOM 346 N CYS C 26 3.330 7.676 -1.802 1.00 0.16 N ATOM 347 CA CYS C 26 2.630 7.269 -0.589 1.00 0.16 C ATOM 348 C CYS C 26 3.138 5.912 -0.096 1.00 0.16 C ATOM 349 O CYS C 26 3.237 5.667 1.108 1.00 0.21 O ATOM 350 CB CYS C 26 1.124 7.212 -0.867 1.00 0.17 C ATOM 351 SG CYS C 26 0.470 8.742 -1.575 1.00 0.20 S ATOM 0 H CYS C 26 2.730 7.760 -2.623 1.00 0.16 H new ATOM 0 HA CYS C 26 2.824 8.001 0.195 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.918 6.387 -1.549 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.598 6.996 0.063 1.00 0.17 H new ATOM 356 N SER C 27 3.483 5.048 -1.041 1.00 0.16 N ATOM 357 CA SER C 27 3.964 3.710 -0.736 1.00 0.21 C ATOM 358 C SER C 27 5.342 3.764 -0.081 1.00 0.22 C ATOM 359 O SER C 27 5.650 2.979 0.809 1.00 0.29 O ATOM 360 CB SER C 27 4.024 2.885 -2.024 1.00 0.26 C ATOM 361 OG SER C 27 4.301 1.520 -1.758 1.00 1.03 O ATOM 0 H SER C 27 3.437 5.256 -2.039 1.00 0.16 H new ATOM 0 HA SER C 27 3.275 3.240 -0.034 1.00 0.21 H new ATOM 0 HB2 SER C 27 3.075 2.968 -2.554 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.793 3.291 -2.681 1.00 0.26 H new ATOM 0 HG SER C 27 4.921 1.174 -2.434 1.00 1.03 H new ATOM 367 N ARG C 28 6.170 4.703 -0.514 1.00 0.20 N ATOM 368 CA ARG C 28 7.524 4.822 0.012 1.00 0.25 C ATOM 369 C ARG C 28 7.518 5.235 1.480 1.00 0.23 C ATOM 370 O ARG C 28 8.435 4.903 2.231 1.00 0.31 O ATOM 371 CB ARG C 28 8.326 5.833 -0.806 1.00 0.33 C ATOM 372 CG ARG C 28 8.637 5.373 -2.220 1.00 0.42 C ATOM 373 CD ARG C 28 9.484 6.395 -2.958 1.00 0.57 C ATOM 374 NE ARG C 28 9.693 6.030 -4.360 1.00 1.30 N ATOM 375 CZ ARG C 28 10.888 5.952 -4.949 1.00 1.57 C ATOM 376 NH1 ARG C 28 12.000 6.181 -4.258 1.00 1.41 N ATOM 377 NH2 ARG C 28 10.968 5.640 -6.235 1.00 2.57 N ATOM 0 H ARG C 28 5.930 5.393 -1.226 1.00 0.20 H new ATOM 0 HA ARG C 28 7.994 3.842 -0.064 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.771 6.770 -0.853 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.262 6.043 -0.289 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.162 4.418 -2.187 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.707 5.207 -2.764 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.001 7.371 -2.906 1.00 0.57 H new ATOM 0 HD3 ARG C 28 10.450 6.491 -2.461 1.00 0.57 H new ATOM 0 HE ARG C 28 8.870 5.821 -4.925 1.00 1.30 H new ATOM 0 HH11 ARG C 28 11.945 6.419 -3.268 1.00 1.41 H new ATOM 0 HH12 ARG C 28 12.908 6.119 -4.718 1.00 1.41 H new ATOM 0 HH21 ARG C 28 10.118 5.461 -6.770 1.00 2.57 H new ATOM 0 HH22 ARG C 28 11.879 5.579 -6.689 1.00 2.57 H new ATOM 391 N VAL C 29 6.485 5.955 1.885 1.00 0.20 N ATOM 392 CA VAL C 29 6.425 6.484 3.238 1.00 0.25 C ATOM 393 C VAL C 29 5.631 5.569 4.175 1.00 0.22 C ATOM 394 O VAL C 29 6.073 5.285 5.289 1.00 0.31 O ATOM 395 CB VAL C 29 5.821 7.904 3.262 1.00 0.31 C ATOM 396 CG1 VAL C 29 5.991 8.538 4.632 1.00 1.04 C ATOM 397 CG2 VAL C 29 6.454 8.777 2.189 1.00 0.89 C ATOM 0 H VAL C 29 5.681 6.186 1.301 1.00 0.20 H new ATOM 0 HA VAL C 29 7.453 6.533 3.597 1.00 0.25 H new ATOM 0 HB VAL C 29 4.755 7.822 3.052 1.00 0.31 H new ATOM 0 HG11 VAL C 29 5.558 9.538 4.626 1.00 1.04 H new ATOM 0 HG12 VAL C 29 5.485 7.928 5.380 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.052 8.603 4.874 1.00 1.04 H new ATOM 0 HG21 VAL C 29 6.013 9.773 2.224 1.00 0.89 H new ATOM 0 HG22 VAL C 29 7.527 8.848 2.365 1.00 0.89 H new ATOM 0 HG23 VAL C 29 6.275 8.336 1.209 1.00 0.89 H new ATOM 407 N PHE C 30 4.471 5.095 3.731 1.00 0.15 N ATOM 408 CA PHE C 30 3.607 4.295 4.599 1.00 0.17 C ATOM 409 C PHE C 30 3.213 2.975 3.938 1.00 0.17 C ATOM 410 O PHE C 30 2.038 2.620 3.905 1.00 0.25 O ATOM 411 CB PHE C 30 2.333 5.068 4.967 1.00 0.20 C ATOM 412 CG PHE C 30 2.570 6.413 5.598 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.101 6.509 6.877 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.280 7.582 4.909 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.334 7.743 7.455 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.513 8.816 5.482 1.00 0.54 C ATOM 417 CZ PHE C 30 2.976 8.901 6.771 1.00 0.62 C ATOM 0 H PHE C 30 4.109 5.247 2.789 1.00 0.15 H new ATOM 0 HA PHE C 30 4.178 4.081 5.502 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.736 5.206 4.066 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.742 4.460 5.652 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.335 5.609 7.427 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.867 7.526 3.913 1.00 0.41 H new ATOM 0 HE1 PHE C 30 3.791 7.808 8.431 1.00 0.61 H new ATOM 0 HE2 PHE C 30 2.331 9.717 4.915 1.00 0.54 H new ATOM 0 HZ PHE C 30 3.062 9.864 7.253 1.00 0.62 H new ATOM 427 N HIS C 31 4.197 2.250 3.429 1.00 0.17 N ATOM 428 CA HIS C 31 3.947 0.981 2.745 1.00 0.20 C ATOM 429 C HIS C 31 3.358 -0.062 3.690 1.00 0.22 C ATOM 430 O HIS C 31 2.398 -0.742 3.351 1.00 0.25 O ATOM 431 CB HIS C 31 5.240 0.443 2.132 1.00 0.26 C ATOM 432 CG HIS C 31 5.050 -0.750 1.243 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.449 -0.706 0.004 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.425 -2.038 1.429 1.00 0.33 C ATOM 435 CE1 HIS C 31 4.472 -1.947 -0.507 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.056 -2.792 0.317 1.00 0.37 N ATOM 0 H HIS C 31 5.181 2.516 3.475 1.00 0.17 H new ATOM 0 HA HIS C 31 3.221 1.175 1.955 1.00 0.20 H new ATOM 0 HB2 HIS C 31 5.715 1.238 1.557 1.00 0.26 H new ATOM 0 HB3 HIS C 31 5.927 0.177 2.936 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.057 0.122 -0.445 1.00 0.34 H new ATOM 0 HD2 HIS C 31 5.931 -2.421 2.303 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.064 -2.218 -1.470 1.00 0.38 H new ATOM 444 N GLU C 32 3.923 -0.172 4.881 1.00 0.27 N ATOM 445 CA GLU C 32 3.522 -1.209 5.826 1.00 0.33 C ATOM 446 C GLU C 32 2.072 -1.010 6.267 1.00 0.35 C ATOM 447 O GLU C 32 1.283 -1.956 6.303 1.00 0.41 O ATOM 448 CB GLU C 32 4.465 -1.199 7.034 1.00 0.42 C ATOM 449 CG GLU C 32 5.916 -1.473 6.662 1.00 0.90 C ATOM 450 CD GLU C 32 6.881 -1.237 7.808 1.00 1.72 C ATOM 451 OE1 GLU C 32 7.089 -2.169 8.615 1.00 2.15 O ATOM 452 OE2 GLU C 32 7.432 -0.121 7.915 1.00 2.56 O ATOM 0 H GLU C 32 4.662 0.444 5.220 1.00 0.27 H new ATOM 0 HA GLU C 32 3.589 -2.180 5.334 1.00 0.33 H new ATOM 0 HB2 GLU C 32 4.400 -0.231 7.530 1.00 0.42 H new ATOM 0 HB3 GLU C 32 4.133 -1.948 7.753 1.00 0.42 H new ATOM 0 HG2 GLU C 32 6.009 -2.505 6.324 1.00 0.90 H new ATOM 0 HG3 GLU C 32 6.196 -0.836 5.823 1.00 0.90 H new ATOM 459 N ASP C 33 1.735 0.234 6.585 1.00 0.35 N ATOM 460 CA ASP C 33 0.370 0.598 6.968 1.00 0.39 C ATOM 461 C ASP C 33 -0.567 0.583 5.765 1.00 0.38 C ATOM 462 O ASP C 33 -1.782 0.450 5.914 1.00 0.44 O ATOM 463 CB ASP C 33 0.340 1.979 7.623 1.00 0.42 C ATOM 464 CG ASP C 33 1.016 2.000 8.978 1.00 0.88 C ATOM 465 OD1 ASP C 33 0.406 1.519 9.958 1.00 1.28 O ATOM 466 OD2 ASP C 33 2.160 2.491 9.070 1.00 1.33 O ATOM 0 H ASP C 33 2.391 1.015 6.586 1.00 0.35 H new ATOM 0 HA ASP C 33 0.025 -0.146 7.686 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.830 2.698 6.966 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.695 2.301 7.733 1.00 0.42 H new ATOM 471 N CYS C 34 0.006 0.738 4.578 1.00 0.32 N ATOM 472 CA CYS C 34 -0.763 0.777 3.331 1.00 0.34 C ATOM 473 C CYS C 34 -1.583 -0.496 3.139 1.00 0.45 C ATOM 474 O CYS C 34 -2.661 -0.475 2.549 1.00 0.71 O ATOM 475 CB CYS C 34 0.180 0.953 2.141 1.00 0.37 C ATOM 476 SG CYS C 34 -0.663 1.204 0.550 1.00 1.35 S ATOM 0 H CYS C 34 1.012 0.840 4.448 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.448 1.622 3.392 1.00 0.34 H new ATOM 0 HB2 CYS C 34 0.832 1.805 2.332 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.819 0.073 2.066 1.00 0.37 H new ATOM 481 N HIS C 35 -1.069 -1.602 3.650 1.00 0.36 N ATOM 482 CA HIS C 35 -1.722 -2.891 3.484 1.00 0.44 C ATOM 483 C HIS C 35 -2.572 -3.222 4.704 1.00 0.54 C ATOM 484 O HIS C 35 -2.882 -4.387 4.962 1.00 0.71 O ATOM 485 CB HIS C 35 -0.683 -3.990 3.258 1.00 0.37 C ATOM 486 CG HIS C 35 0.193 -3.766 2.060 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.077 -4.455 0.871 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.248 -2.930 1.905 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.056 -4.032 0.058 1.00 0.38 C ATOM 490 NE2 HIS C 35 1.793 -3.099 0.639 1.00 0.39 N ATOM 0 H HIS C 35 -0.201 -1.634 4.184 1.00 0.36 H new ATOM 0 HA HIS C 35 -2.371 -2.834 2.610 1.00 0.44 H new ATOM 0 HB2 HIS C 35 -0.054 -4.069 4.145 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -1.197 -4.944 3.146 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.627 -5.159 0.650 1.00 0.36 H new ATOM 0 HD2 HIS C 35 1.610 -2.238 2.652 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.222 -4.405 -0.942 1.00 0.38 H new ATOM 498 N ILE C 36 -2.929 -2.193 5.461 1.00 0.60 N ATOM 499 CA ILE C 36 -3.764 -2.354 6.638 1.00 0.78 C ATOM 500 C ILE C 36 -4.970 -1.421 6.553 1.00 0.98 C ATOM 501 O ILE C 36 -4.814 -0.203 6.443 1.00 1.18 O ATOM 502 CB ILE C 36 -2.980 -2.065 7.938 1.00 0.99 C ATOM 503 CG1 ILE C 36 -1.757 -2.984 8.041 1.00 1.04 C ATOM 504 CG2 ILE C 36 -3.881 -2.237 9.155 1.00 1.49 C ATOM 505 CD1 ILE C 36 -0.935 -2.776 9.297 1.00 1.31 C ATOM 0 H ILE C 36 -2.649 -1.230 5.276 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.098 -3.391 6.667 1.00 0.78 H new ATOM 0 HB ILE C 36 -2.634 -1.032 7.910 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -2.090 -4.021 8.005 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -1.120 -2.823 7.171 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -3.312 -2.029 10.061 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -4.720 -1.545 9.087 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -4.256 -3.260 9.188 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -0.088 -3.463 9.296 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -0.570 -1.750 9.327 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -1.555 -2.966 10.173 1.00 1.31 H new ATOM 517 N PRO C 37 -6.192 -1.971 6.581 1.00 1.05 N ATOM 518 CA PRO C 37 -6.425 -3.416 6.681 1.00 0.99 C ATOM 519 C PRO C 37 -6.215 -4.126 5.345 1.00 1.12 C ATOM 520 O PRO C 37 -6.330 -3.507 4.284 1.00 1.33 O ATOM 521 CB PRO C 37 -7.896 -3.491 7.095 1.00 1.21 C ATOM 522 CG PRO C 37 -8.516 -2.285 6.478 1.00 1.36 C ATOM 523 CD PRO C 37 -7.456 -1.214 6.513 1.00 1.37 C ATOM 0 HA PRO C 37 -5.739 -3.902 7.375 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.364 -4.407 6.735 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -8.005 -3.483 8.180 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -8.833 -2.488 5.455 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -9.403 -1.975 7.031 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -7.496 -0.582 5.626 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -7.577 -0.560 7.376 1.00 1.37 H new ATOM 531 N PRO C 38 -5.882 -5.427 5.377 1.00 1.25 N ATOM 532 CA PRO C 38 -5.749 -6.233 4.164 1.00 1.62 C ATOM 533 C PRO C 38 -7.084 -6.362 3.439 1.00 1.90 C ATOM 534 O PRO C 38 -7.877 -7.257 3.731 1.00 2.49 O ATOM 535 CB PRO C 38 -5.279 -7.605 4.670 1.00 1.84 C ATOM 536 CG PRO C 38 -4.791 -7.366 6.059 1.00 1.65 C ATOM 537 CD PRO C 38 -5.596 -6.210 6.588 1.00 1.28 C ATOM 0 HA PRO C 38 -5.058 -5.787 3.449 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -6.094 -8.329 4.658 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -4.487 -8.007 4.038 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -4.927 -8.252 6.678 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -3.726 -7.135 6.064 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -6.510 -6.545 7.078 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -5.036 -5.630 7.321 1.00 1.28 H new ATOM 545 N VAL C 39 -7.337 -5.443 2.520 1.00 1.84 N ATOM 546 CA VAL C 39 -8.580 -5.429 1.759 1.00 2.19 C ATOM 547 C VAL C 39 -8.351 -6.022 0.361 1.00 2.54 C ATOM 548 O VAL C 39 -9.160 -5.864 -0.554 1.00 3.09 O ATOM 549 CB VAL C 39 -9.143 -3.984 1.672 1.00 2.81 C ATOM 550 CG1 VAL C 39 -8.251 -3.093 0.822 1.00 3.38 C ATOM 551 CG2 VAL C 39 -10.575 -3.970 1.158 1.00 3.37 C ATOM 0 H VAL C 39 -6.692 -4.690 2.281 1.00 1.84 H new ATOM 0 HA VAL C 39 -9.318 -6.046 2.272 1.00 2.19 H new ATOM 0 HB VAL C 39 -9.153 -3.580 2.684 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -8.673 -2.089 0.781 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -7.254 -3.050 1.262 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -8.185 -3.500 -0.187 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -10.935 -2.942 1.111 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -10.609 -4.412 0.162 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -11.209 -4.546 1.832 1.00 3.37 H new ATOM 561 N GLU C 40 -7.252 -6.753 0.222 1.00 2.95 N ATOM 562 CA GLU C 40 -6.862 -7.329 -1.061 1.00 3.83 C ATOM 563 C GLU C 40 -7.777 -8.483 -1.469 1.00 4.07 C ATOM 564 O GLU C 40 -7.885 -8.805 -2.650 1.00 4.86 O ATOM 565 CB GLU C 40 -5.389 -7.779 -1.039 1.00 4.77 C ATOM 566 CG GLU C 40 -4.854 -8.164 0.340 1.00 5.29 C ATOM 567 CD GLU C 40 -5.586 -9.334 0.970 1.00 5.77 C ATOM 568 OE1 GLU C 40 -6.578 -9.096 1.686 1.00 6.04 O ATOM 569 OE2 GLU C 40 -5.167 -10.490 0.760 1.00 6.17 O ATOM 0 H GLU C 40 -6.611 -6.963 0.987 1.00 2.95 H new ATOM 0 HA GLU C 40 -6.970 -6.547 -1.812 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -5.275 -8.632 -1.708 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -4.773 -6.975 -1.440 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -3.796 -8.412 0.254 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -4.926 -7.301 1.003 1.00 5.29 H new ATOM 576 N ALA C 41 -8.447 -9.085 -0.495 1.00 3.75 N ATOM 577 CA ALA C 41 -9.386 -10.169 -0.774 1.00 4.31 C ATOM 578 C ALA C 41 -10.730 -9.623 -1.241 1.00 3.91 C ATOM 579 O ALA C 41 -11.626 -10.381 -1.611 1.00 4.35 O ATOM 580 CB ALA C 41 -9.576 -11.045 0.453 1.00 5.04 C ATOM 0 H ALA C 41 -8.360 -8.844 0.492 1.00 3.75 H new ATOM 0 HA ALA C 41 -8.964 -10.776 -1.575 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -10.279 -11.846 0.223 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -8.618 -11.476 0.744 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -9.968 -10.443 1.273 1.00 5.04 H new ATOM 586 N GLU C 42 -10.869 -8.307 -1.213 1.00 3.45 N ATOM 587 CA GLU C 42 -12.099 -7.663 -1.654 1.00 3.39 C ATOM 588 C GLU C 42 -11.948 -7.167 -3.086 1.00 3.01 C ATOM 589 O GLU C 42 -12.941 -6.860 -3.743 1.00 3.48 O ATOM 590 CB GLU C 42 -12.453 -6.494 -0.734 1.00 3.87 C ATOM 591 CG GLU C 42 -12.673 -6.896 0.716 1.00 4.45 C ATOM 592 CD GLU C 42 -13.804 -7.885 0.889 1.00 4.95 C ATOM 593 OE1 GLU C 42 -14.966 -7.522 0.618 1.00 5.36 O ATOM 594 OE2 GLU C 42 -13.537 -9.031 1.307 1.00 5.25 O ATOM 0 H GLU C 42 -10.147 -7.663 -0.890 1.00 3.45 H new ATOM 0 HA GLU C 42 -12.905 -8.396 -1.613 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -11.654 -5.754 -0.778 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -13.356 -6.011 -1.108 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -11.754 -7.330 1.110 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -12.884 -6.004 1.307 1.00 4.45 H new ATOM 601 N ARG C 43 -10.701 -7.098 -3.553 1.00 2.70 N ATOM 602 CA ARG C 43 -10.392 -6.668 -4.916 1.00 2.78 C ATOM 603 C ARG C 43 -10.992 -5.297 -5.218 1.00 2.37 C ATOM 604 O ARG C 43 -12.024 -5.179 -5.882 1.00 2.81 O ATOM 605 CB ARG C 43 -10.863 -7.706 -5.939 1.00 3.51 C ATOM 606 CG ARG C 43 -10.106 -9.020 -5.845 1.00 4.14 C ATOM 607 CD ARG C 43 -10.485 -9.977 -6.961 1.00 4.90 C ATOM 608 NE ARG C 43 -9.718 -11.218 -6.889 1.00 5.50 N ATOM 609 CZ ARG C 43 -9.588 -12.076 -7.897 1.00 6.34 C ATOM 610 NH1 ARG C 43 -10.182 -11.839 -9.059 1.00 6.70 N ATOM 611 NH2 ARG C 43 -8.864 -13.176 -7.738 1.00 7.08 N ATOM 0 H ARG C 43 -9.879 -7.338 -2.999 1.00 2.70 H new ATOM 0 HA ARG C 43 -9.308 -6.580 -4.995 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -11.927 -7.895 -5.793 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -10.747 -7.297 -6.943 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -9.034 -8.824 -5.884 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -10.310 -9.488 -4.882 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -11.550 -10.203 -6.902 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -10.314 -9.498 -7.925 1.00 4.90 H new ATOM 0 HE ARG C 43 -9.252 -11.441 -6.009 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -10.742 -10.995 -9.183 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -10.079 -12.500 -9.829 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -8.409 -13.362 -6.844 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -8.763 -13.836 -8.509 1.00 7.08 H new ATOM 625 N THR C 44 -10.326 -4.264 -4.721 1.00 2.06 N ATOM 626 CA THR C 44 -10.766 -2.885 -4.905 1.00 2.06 C ATOM 627 C THR C 44 -10.857 -2.469 -6.391 1.00 2.16 C ATOM 628 O THR C 44 -11.820 -1.803 -6.776 1.00 2.44 O ATOM 629 CB THR C 44 -9.838 -1.915 -4.145 1.00 2.52 C ATOM 630 OG1 THR C 44 -9.691 -2.355 -2.788 1.00 2.71 O ATOM 631 CG2 THR C 44 -10.391 -0.494 -4.158 1.00 3.35 C ATOM 0 H THR C 44 -9.467 -4.356 -4.179 1.00 2.06 H new ATOM 0 HA THR C 44 -11.775 -2.829 -4.496 1.00 2.06 H new ATOM 0 HB THR C 44 -8.870 -1.911 -4.645 1.00 2.52 H new ATOM 0 HG1 THR C 44 -8.739 -2.447 -2.575 1.00 2.71 H new ATOM 0 HG21 THR C 44 -9.714 0.165 -3.614 1.00 3.35 H new ATOM 0 HG22 THR C 44 -10.484 -0.149 -5.188 1.00 3.35 H new ATOM 0 HG23 THR C 44 -11.371 -0.481 -3.681 1.00 3.35 H new ATOM 639 N PRO C 45 -9.883 -2.834 -7.262 1.00 2.33 N ATOM 640 CA PRO C 45 -8.679 -3.587 -6.902 1.00 2.39 C ATOM 641 C PRO C 45 -7.508 -2.691 -6.507 1.00 2.07 C ATOM 642 O PRO C 45 -6.480 -3.171 -6.025 1.00 2.57 O ATOM 643 CB PRO C 45 -8.369 -4.335 -8.193 1.00 3.07 C ATOM 644 CG PRO C 45 -8.788 -3.394 -9.278 1.00 3.27 C ATOM 645 CD PRO C 45 -9.919 -2.560 -8.714 1.00 2.88 C ATOM 0 HA PRO C 45 -8.834 -4.224 -6.031 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -7.309 -4.579 -8.266 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -8.917 -5.275 -8.249 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -7.955 -2.761 -9.585 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -9.114 -3.942 -10.162 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -9.775 -1.500 -8.923 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -10.878 -2.843 -9.149 1.00 2.88 H new ATOM 653 N TRP C 46 -7.668 -1.392 -6.704 1.00 1.46 N ATOM 654 CA TRP C 46 -6.615 -0.442 -6.384 1.00 1.16 C ATOM 655 C TRP C 46 -7.210 0.898 -5.979 1.00 0.93 C ATOM 656 O TRP C 46 -8.096 1.420 -6.657 1.00 1.34 O ATOM 657 CB TRP C 46 -5.679 -0.248 -7.586 1.00 1.27 C ATOM 658 CG TRP C 46 -4.473 0.586 -7.268 1.00 1.17 C ATOM 659 CD1 TRP C 46 -3.270 0.133 -6.817 1.00 1.48 C ATOM 660 CD2 TRP C 46 -4.352 2.014 -7.368 1.00 1.05 C ATOM 661 NE1 TRP C 46 -2.412 1.184 -6.623 1.00 1.60 N ATOM 662 CE2 TRP C 46 -3.049 2.348 -6.954 1.00 1.34 C ATOM 663 CE3 TRP C 46 -5.216 3.041 -7.765 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.590 3.664 -6.924 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -4.759 4.345 -7.735 1.00 1.14 C ATOM 666 CH2 TRP C 46 -3.457 4.646 -7.318 1.00 1.35 C ATOM 0 H TRP C 46 -8.516 -0.972 -7.084 1.00 1.46 H new ATOM 0 HA TRP C 46 -6.041 -0.843 -5.549 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -5.353 -1.224 -7.946 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -6.234 0.222 -8.398 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -3.028 -0.904 -6.638 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -1.452 1.110 -6.286 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -6.222 2.818 -8.089 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.587 3.900 -6.601 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -5.418 5.145 -8.038 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -3.130 5.675 -7.307 1.00 1.35 H new ATOM 677 N ASN C 47 -6.725 1.434 -4.868 1.00 0.83 N ATOM 678 CA ASN C 47 -7.088 2.774 -4.418 1.00 0.68 C ATOM 679 C ASN C 47 -6.206 3.171 -3.247 1.00 0.56 C ATOM 680 O ASN C 47 -6.076 2.417 -2.287 1.00 0.75 O ATOM 681 CB ASN C 47 -8.559 2.850 -3.998 1.00 0.92 C ATOM 682 CG ASN C 47 -8.960 4.247 -3.557 1.00 1.64 C ATOM 683 OD1 ASN C 47 -8.889 4.583 -2.378 1.00 2.49 O ATOM 684 ND2 ASN C 47 -9.381 5.071 -4.504 1.00 2.18 N ATOM 0 H ASN C 47 -6.069 0.954 -4.252 1.00 0.83 H new ATOM 0 HA ASN C 47 -6.940 3.461 -5.251 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -9.189 2.539 -4.831 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -8.739 2.148 -3.183 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -9.660 6.022 -4.265 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -9.426 4.754 -5.473 1.00 2.18 H new ATOM 691 N CYS C 48 -5.590 4.340 -3.337 1.00 0.39 N ATOM 692 CA CYS C 48 -4.718 4.820 -2.279 1.00 0.28 C ATOM 693 C CYS C 48 -5.547 5.248 -1.077 1.00 0.25 C ATOM 694 O CYS C 48 -6.132 6.334 -1.066 1.00 0.27 O ATOM 695 CB CYS C 48 -3.860 5.981 -2.785 1.00 0.24 C ATOM 696 SG CYS C 48 -2.617 6.588 -1.616 1.00 0.19 S ATOM 0 H CYS C 48 -5.679 4.973 -4.132 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.053 4.012 -1.973 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.354 5.667 -3.698 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.518 6.808 -3.053 1.00 0.24 H new ATOM 701 N ILE C 49 -5.587 4.384 -0.068 1.00 0.27 N ATOM 702 CA ILE C 49 -6.408 4.608 1.120 1.00 0.34 C ATOM 703 C ILE C 49 -6.056 5.920 1.817 1.00 0.35 C ATOM 704 O ILE C 49 -6.913 6.547 2.443 1.00 0.46 O ATOM 705 CB ILE C 49 -6.292 3.438 2.129 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.824 3.156 2.479 1.00 0.38 C ATOM 707 CG2 ILE C 49 -6.968 2.186 1.579 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.643 2.017 3.459 1.00 0.47 C ATOM 0 H ILE C 49 -5.055 3.514 -0.049 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.439 4.666 0.770 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.804 3.730 3.046 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.278 2.927 1.564 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.379 4.059 2.898 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -6.876 1.375 2.302 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.023 2.392 1.397 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.489 1.895 0.644 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.581 1.875 3.660 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.160 2.252 4.389 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.058 1.103 3.035 1.00 0.47 H new ATOM 720 N PHE C 50 -4.802 6.340 1.699 1.00 0.30 N ATOM 721 CA PHE C 50 -4.365 7.591 2.307 1.00 0.37 C ATOM 722 C PHE C 50 -4.875 8.790 1.512 1.00 0.40 C ATOM 723 O PHE C 50 -5.450 9.716 2.080 1.00 0.57 O ATOM 724 CB PHE C 50 -2.840 7.636 2.430 1.00 0.39 C ATOM 725 CG PHE C 50 -2.287 6.500 3.245 1.00 0.49 C ATOM 726 CD1 PHE C 50 -2.431 6.483 4.623 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.635 5.440 2.633 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.939 5.435 5.373 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.139 4.391 3.380 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.292 4.387 4.751 1.00 0.89 C ATOM 0 H PHE C 50 -4.074 5.837 1.192 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.789 7.641 3.310 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.399 7.611 1.434 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.545 8.581 2.885 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.935 7.301 5.116 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.514 5.435 1.560 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -2.060 5.435 6.446 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -0.631 3.573 2.891 1.00 0.78 H new ATOM 0 HZ PHE C 50 -0.906 3.565 5.336 1.00 0.89 H new ATOM 740 N CYS C 51 -4.686 8.761 0.193 1.00 0.27 N ATOM 741 CA CYS C 51 -5.152 9.852 -0.662 1.00 0.31 C ATOM 742 C CYS C 51 -6.677 9.942 -0.657 1.00 0.46 C ATOM 743 O CYS C 51 -7.245 11.018 -0.842 1.00 0.57 O ATOM 744 CB CYS C 51 -4.640 9.692 -2.101 1.00 0.24 C ATOM 745 SG CYS C 51 -2.925 10.216 -2.340 1.00 0.29 S ATOM 0 H CYS C 51 -4.218 8.002 -0.303 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.747 10.778 -0.254 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.733 8.646 -2.394 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.281 10.268 -2.769 1.00 0.24 H new ATOM 750 N ARG C 52 -7.334 8.813 -0.429 1.00 0.53 N ATOM 751 CA ARG C 52 -8.788 8.767 -0.392 1.00 0.75 C ATOM 752 C ARG C 52 -9.330 9.515 0.824 1.00 0.88 C ATOM 753 O ARG C 52 -10.459 9.991 0.812 1.00 1.08 O ATOM 754 CB ARG C 52 -9.275 7.313 -0.385 1.00 0.91 C ATOM 755 CG ARG C 52 -10.789 7.171 -0.359 1.00 1.41 C ATOM 756 CD ARG C 52 -11.220 5.721 -0.510 1.00 1.99 C ATOM 757 NE ARG C 52 -10.757 4.880 0.594 1.00 2.73 N ATOM 758 CZ ARG C 52 -10.605 3.558 0.503 1.00 3.62 C ATOM 759 NH1 ARG C 52 -10.833 2.935 -0.647 1.00 3.97 N ATOM 760 NH2 ARG C 52 -10.212 2.863 1.559 1.00 4.55 N ATOM 0 H ARG C 52 -6.880 7.914 -0.266 1.00 0.53 H new ATOM 0 HA ARG C 52 -9.165 9.260 -1.288 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.887 6.806 -1.269 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -8.857 6.804 0.484 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -11.176 7.570 0.579 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -11.224 7.766 -1.162 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -12.307 5.673 -0.568 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -10.833 5.327 -1.450 1.00 1.99 H new ATOM 0 HE ARG C 52 -10.538 5.330 1.483 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -11.126 3.468 -1.466 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -10.715 1.924 -0.711 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -10.026 3.338 2.442 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -10.096 1.852 1.490 1.00 4.55 H new ATOM 774 N MET C 53 -8.515 9.640 1.862 1.00 0.86 N ATOM 775 CA MET C 53 -8.971 10.250 3.106 1.00 1.07 C ATOM 776 C MET C 53 -8.259 11.572 3.375 1.00 1.75 C ATOM 777 O MET C 53 -8.169 12.014 4.522 1.00 2.25 O ATOM 778 CB MET C 53 -8.752 9.299 4.289 1.00 1.66 C ATOM 779 CG MET C 53 -9.366 7.922 4.093 1.00 2.21 C ATOM 780 SD MET C 53 -11.131 7.973 3.719 1.00 3.38 S ATOM 781 CE MET C 53 -11.773 8.767 5.192 1.00 3.99 C ATOM 0 H MET C 53 -7.543 9.331 1.870 1.00 0.86 H new ATOM 0 HA MET C 53 -10.037 10.448 2.996 1.00 1.07 H new ATOM 0 HB2 MET C 53 -7.681 9.188 4.460 1.00 1.66 H new ATOM 0 HB3 MET C 53 -9.173 9.749 5.188 1.00 1.66 H new ATOM 0 HG2 MET C 53 -8.845 7.412 3.283 1.00 2.21 H new ATOM 0 HG3 MET C 53 -9.210 7.331 4.995 1.00 2.21 H new ATOM 0 HE1 MET C 53 -12.856 8.648 5.227 1.00 3.99 H new ATOM 0 HE2 MET C 53 -11.329 8.309 6.075 1.00 3.99 H new ATOM 0 HE3 MET C 53 -11.525 9.828 5.171 1.00 3.99 H new ATOM 791 N LYS C 54 -7.748 12.201 2.327 1.00 2.39 N ATOM 792 CA LYS C 54 -7.069 13.485 2.484 1.00 3.47 C ATOM 793 C LYS C 54 -8.062 14.641 2.488 1.00 4.06 C ATOM 794 O LYS C 54 -8.109 15.409 3.452 1.00 4.54 O ATOM 795 CB LYS C 54 -6.010 13.694 1.398 1.00 4.30 C ATOM 796 CG LYS C 54 -4.760 12.853 1.608 1.00 4.89 C ATOM 797 CD LYS C 54 -3.679 13.190 0.595 1.00 5.90 C ATOM 798 CE LYS C 54 -2.410 12.385 0.843 1.00 6.69 C ATOM 799 NZ LYS C 54 -1.853 12.623 2.202 1.00 7.40 N ATOM 0 H LYS C 54 -7.788 11.852 1.369 1.00 2.39 H new ATOM 0 HA LYS C 54 -6.565 13.466 3.450 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -6.443 13.453 0.427 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -5.731 14.747 1.370 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -4.378 13.015 2.616 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -5.015 11.796 1.530 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -4.047 12.990 -0.411 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -3.451 14.255 0.645 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -2.625 11.323 0.721 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -1.663 12.647 0.094 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -0.876 12.269 2.244 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -1.861 13.643 2.407 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -2.433 12.124 2.907 1.00 7.40 H new ATOM 813 N GLU C 55 -8.850 14.761 1.423 1.00 4.51 N ATOM 814 CA GLU C 55 -9.852 15.821 1.310 1.00 5.50 C ATOM 815 C GLU C 55 -9.218 17.202 1.446 1.00 6.29 C ATOM 816 O GLU C 55 -9.449 17.913 2.426 1.00 6.66 O ATOM 817 CB GLU C 55 -10.954 15.657 2.362 1.00 5.86 C ATOM 818 CG GLU C 55 -12.064 14.689 1.977 1.00 6.37 C ATOM 819 CD GLU C 55 -11.576 13.282 1.716 1.00 7.01 C ATOM 820 OE1 GLU C 55 -11.265 12.568 2.694 1.00 7.31 O ATOM 821 OE2 GLU C 55 -11.477 12.895 0.535 1.00 7.46 O ATOM 0 H GLU C 55 -8.814 14.133 0.620 1.00 4.51 H new ATOM 0 HA GLU C 55 -10.295 15.735 0.318 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -10.501 15.316 3.293 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -11.395 16.634 2.561 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -12.807 14.665 2.774 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -12.567 15.062 1.085 1.00 6.37 H new ATOM 828 N SER C 56 -8.417 17.574 0.464 1.00 6.83 N ATOM 829 CA SER C 56 -7.781 18.878 0.459 1.00 7.85 C ATOM 830 C SER C 56 -7.917 19.510 -0.924 1.00 8.84 C ATOM 831 O SER C 56 -7.083 19.217 -1.810 1.00 9.19 O ATOM 832 CB SER C 56 -6.309 18.757 0.867 1.00 8.01 C ATOM 833 OG SER C 56 -5.733 20.030 1.117 1.00 8.31 O ATOM 834 OXT SER C 56 -8.880 20.278 -1.129 1.00 9.43 O ATOM 0 H SER C 56 -8.191 16.990 -0.341 1.00 6.83 H new ATOM 0 HA SER C 56 -8.276 19.522 1.186 1.00 7.85 H new ATOM 0 HB2 SER C 56 -6.228 18.138 1.760 1.00 8.01 H new ATOM 0 HB3 SER C 56 -5.752 18.253 0.078 1.00 8.01 H new ATOM 0 HG SER C 56 -4.794 19.919 1.376 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.567 8.375 -2.599 1.00 0.21 ZN HETATM 842 ZN ZN C 102 3.530 -4.075 0.495 1.00 0.33 ZN