USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 505 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 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.0293 X(o=-0.029,f=-0.42) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.111 K(o=-0.11,f=-1.1) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -100:sc= -0.741 USER MOD Single : A 30 THR OG1 : rot -56:sc= 1.23 USER MOD Single : A 31 SER OG : rot -116:sc= 0.196 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot -170:sc= -0.158 USER MOD Single : A 36 GLN : amide:sc= -0.0137 X(o=-0.014,f=-0.23) USER MOD Single : A 37 LYS NZ :NH3+ 154:sc= -0.136 (180deg=-0.77) USER MOD Single : A 42 LYS NZ :NH3+ -124:sc= 0.131 (180deg=-0.00865) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.114 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0668) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 86:sc= 0.716 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -0.0683 X(o=-0.068,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -10.500 -4.110 -14.477 1.00 1.73 N ATOM 114 CA CYS A 10 -9.662 -5.280 -14.233 1.00 1.73 C ATOM 115 C CYS A 10 -10.203 -6.091 -13.061 1.00 1.76 C ATOM 116 O CYS A 10 -10.963 -5.588 -12.235 1.00 2.04 O ATOM 117 CB CYS A 10 -8.223 -4.860 -13.923 1.00 1.70 C ATOM 118 SG CYS A 10 -7.095 -6.192 -14.402 1.00 2.06 S ATOM 0 HA CYS A 10 -9.674 -5.891 -15.136 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.975 -3.946 -14.462 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -8.116 -4.642 -12.860 1.00 1.70 H new ATOM 123 N PHE A 11 -9.797 -7.356 -13.002 1.00 1.84 N ATOM 124 CA PHE A 11 -10.241 -8.241 -11.929 1.00 1.87 C ATOM 125 C PHE A 11 -9.089 -9.123 -11.460 1.00 1.89 C ATOM 126 O PHE A 11 -8.834 -9.252 -10.262 1.00 2.03 O ATOM 127 CB PHE A 11 -11.392 -9.125 -12.406 1.00 2.02 C ATOM 128 CG PHE A 11 -12.531 -8.250 -12.874 1.00 2.03 C ATOM 129 CD1 PHE A 11 -12.582 -7.821 -14.205 1.00 2.39 C ATOM 130 CD2 PHE A 11 -13.530 -7.862 -11.974 1.00 2.35 C ATOM 131 CE1 PHE A 11 -13.635 -7.006 -14.637 1.00 2.43 C ATOM 132 CE2 PHE A 11 -14.583 -7.047 -12.406 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.634 -6.617 -13.738 1.00 2.16 C ATOM 0 H PHE A 11 -9.167 -7.789 -13.678 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.584 -7.623 -11.099 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -11.057 -9.771 -13.217 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.726 -9.775 -11.597 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -11.809 -8.119 -14.899 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -13.489 -8.191 -10.946 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -13.676 -6.677 -15.665 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -15.356 -6.750 -11.712 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.444 -5.985 -14.071 1.00 2.16 H new ATOM 143 N ASN A 12 -8.393 -9.722 -12.420 1.00 1.97 N ATOM 144 CA ASN A 12 -7.262 -10.586 -12.100 1.00 2.02 C ATOM 145 C ASN A 12 -6.085 -9.747 -11.602 1.00 1.88 C ATOM 146 O ASN A 12 -5.068 -9.601 -12.282 1.00 1.90 O ATOM 147 CB ASN A 12 -6.831 -11.385 -13.334 1.00 2.19 C ATOM 148 CG ASN A 12 -6.069 -12.631 -12.895 1.00 2.61 C ATOM 149 OD1 ASN A 12 -6.673 -13.659 -12.588 1.00 3.12 O ATOM 150 ND2 ASN A 12 -4.766 -12.600 -12.846 1.00 3.11 N ATOM 0 H ASN A 12 -8.589 -9.627 -13.417 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.571 -11.279 -11.318 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.705 -11.669 -13.920 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -6.202 -10.769 -13.977 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -4.247 -13.428 -12.553 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -4.266 -11.748 -13.100 1.00 3.11 H new ATOM 157 N LEU A 13 -6.242 -9.193 -10.404 1.00 1.77 N ATOM 158 CA LEU A 13 -5.199 -8.362 -9.810 1.00 1.64 C ATOM 159 C LEU A 13 -3.909 -9.157 -9.635 1.00 1.72 C ATOM 160 O LEU A 13 -3.930 -10.334 -9.274 1.00 1.94 O ATOM 161 CB LEU A 13 -5.649 -7.837 -8.449 1.00 1.56 C ATOM 162 CG LEU A 13 -6.939 -7.035 -8.623 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.768 -7.119 -7.343 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.594 -5.573 -8.918 1.00 1.39 C ATOM 0 H LEU A 13 -7.076 -9.303 -9.828 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.015 -7.524 -10.483 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.812 -8.667 -7.761 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.872 -7.209 -8.013 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.514 -7.445 -9.453 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.688 -6.547 -7.467 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -8.013 -8.161 -7.136 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.195 -6.709 -6.511 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.513 -5.000 -9.042 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.019 -5.161 -8.089 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.004 -5.516 -9.833 1.00 1.39 H new ATOM 176 N ALA A 14 -2.786 -8.497 -9.897 1.00 1.59 N ATOM 177 CA ALA A 14 -1.485 -9.146 -9.767 1.00 1.66 C ATOM 178 C ALA A 14 -1.243 -9.563 -8.320 1.00 1.65 C ATOM 179 O ALA A 14 -1.554 -8.824 -7.387 1.00 1.57 O ATOM 180 CB ALA A 14 -0.368 -8.199 -10.207 1.00 1.59 C ATOM 0 H ALA A 14 -2.749 -7.523 -10.198 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.483 -10.029 -10.406 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.595 -8.699 -10.103 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.520 -7.916 -11.249 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.382 -7.305 -9.583 1.00 1.59 H new ATOM 186 N ASN A 15 -0.685 -10.757 -8.146 1.00 1.79 N ATOM 187 CA ASN A 15 -0.404 -11.264 -6.805 1.00 1.82 C ATOM 188 C ASN A 15 1.020 -10.911 -6.395 1.00 1.80 C ATOM 189 O ASN A 15 1.267 -10.459 -5.277 1.00 1.76 O ATOM 190 CB ASN A 15 -0.576 -12.784 -6.757 1.00 2.04 C ATOM 191 CG ASN A 15 -0.713 -13.234 -5.307 1.00 2.36 C ATOM 192 OD1 ASN A 15 -1.514 -12.682 -4.552 1.00 2.95 O ATOM 193 ND2 ASN A 15 0.029 -14.213 -4.867 1.00 2.78 N ATOM 0 H ASN A 15 -0.421 -11.385 -8.905 1.00 1.79 H new ATOM 0 HA ASN A 15 -1.109 -10.801 -6.115 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -1.458 -13.079 -7.325 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.281 -13.273 -7.221 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -0.055 -14.521 -3.898 1.00 2.78 H new ATOM 0 HD22 ASN A 15 0.693 -14.671 -5.492 1.00 2.78 H new ATOM 200 N ARG A 16 1.951 -11.121 -7.317 1.00 1.88 N ATOM 201 CA ARG A 16 3.354 -10.821 -7.049 1.00 1.89 C ATOM 202 C ARG A 16 3.552 -9.315 -6.919 1.00 1.70 C ATOM 203 O ARG A 16 2.679 -8.525 -7.281 1.00 1.66 O ATOM 204 CB ARG A 16 4.242 -11.345 -8.182 1.00 2.03 C ATOM 205 CG ARG A 16 4.710 -12.769 -7.855 1.00 2.27 C ATOM 206 CD ARG A 16 3.895 -13.781 -8.666 1.00 2.52 C ATOM 207 NE ARG A 16 4.620 -14.171 -9.878 1.00 3.05 N ATOM 208 CZ ARG A 16 4.210 -15.180 -10.661 1.00 3.51 C ATOM 209 NH1 ARG A 16 3.130 -15.867 -10.375 1.00 3.65 N ATOM 210 NH2 ARG A 16 4.898 -15.483 -11.727 1.00 4.27 N ATOM 0 H ARG A 16 1.764 -11.494 -8.248 1.00 1.88 H new ATOM 0 HA ARG A 16 3.634 -11.311 -6.116 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.690 -11.340 -9.122 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.103 -10.690 -8.315 1.00 2.03 H new ATOM 0 HG2 ARG A 16 5.770 -12.875 -8.084 1.00 2.27 H new ATOM 0 HG3 ARG A 16 4.593 -12.965 -6.789 1.00 2.27 H new ATOM 0 HD2 ARG A 16 3.690 -14.662 -8.058 1.00 2.52 H new ATOM 0 HD3 ARG A 16 2.931 -13.349 -8.935 1.00 2.52 H new ATOM 0 HE ARG A 16 5.464 -13.659 -10.135 1.00 3.05 H new ATOM 0 HH11 ARG A 16 2.585 -15.638 -9.544 1.00 3.65 H new ATOM 0 HH12 ARG A 16 2.835 -16.631 -10.984 1.00 3.65 H new ATOM 0 HH21 ARG A 16 5.739 -14.954 -11.958 1.00 4.27 H new ATOM 0 HH22 ARG A 16 4.595 -16.248 -12.329 1.00 4.27 H new ATOM 224 N LYS A 17 4.709 -8.925 -6.396 1.00 1.67 N ATOM 225 CA LYS A 17 5.011 -7.507 -6.221 1.00 1.53 C ATOM 226 C LYS A 17 5.859 -6.993 -7.383 1.00 1.51 C ATOM 227 O LYS A 17 6.796 -7.654 -7.829 1.00 1.61 O ATOM 228 CB LYS A 17 5.755 -7.268 -4.900 1.00 1.59 C ATOM 229 CG LYS A 17 7.082 -8.044 -4.886 1.00 1.98 C ATOM 230 CD LYS A 17 7.232 -8.792 -3.558 1.00 2.07 C ATOM 231 CE LYS A 17 8.070 -10.053 -3.775 1.00 2.71 C ATOM 232 NZ LYS A 17 7.600 -11.124 -2.851 1.00 3.18 N ATOM 0 H LYS A 17 5.445 -9.560 -6.089 1.00 1.67 H new ATOM 0 HA LYS A 17 4.066 -6.964 -6.199 1.00 1.53 H new ATOM 0 HB2 LYS A 17 5.948 -6.203 -4.771 1.00 1.59 H new ATOM 0 HB3 LYS A 17 5.133 -7.583 -4.062 1.00 1.59 H new ATOM 0 HG2 LYS A 17 7.110 -8.750 -5.716 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.917 -7.357 -5.023 1.00 1.98 H new ATOM 0 HD2 LYS A 17 7.708 -8.149 -2.818 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.251 -9.058 -3.165 1.00 2.07 H new ATOM 0 HE2 LYS A 17 7.985 -10.386 -4.809 1.00 2.71 H new ATOM 0 HE3 LYS A 17 9.123 -9.838 -3.595 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 8.169 -11.983 -2.997 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.703 -10.803 -1.867 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 6.600 -11.334 -3.044 1.00 3.18 H new ATOM 246 N ILE A 18 5.516 -5.802 -7.864 1.00 1.40 N ATOM 247 CA ILE A 18 6.248 -5.195 -8.973 1.00 1.41 C ATOM 248 C ILE A 18 7.407 -4.348 -8.430 1.00 1.34 C ATOM 249 O ILE A 18 7.248 -3.662 -7.419 1.00 1.25 O ATOM 250 CB ILE A 18 5.305 -4.309 -9.795 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.101 -5.141 -10.247 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.036 -3.765 -11.024 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.082 -4.237 -10.945 1.00 1.39 C ATOM 0 H ILE A 18 4.742 -5.241 -7.507 1.00 1.40 H new ATOM 0 HA ILE A 18 6.647 -5.984 -9.610 1.00 1.41 H new ATOM 0 HB ILE A 18 4.970 -3.473 -9.181 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.426 -5.930 -10.925 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.641 -5.629 -9.388 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.358 -3.137 -11.602 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.895 -3.175 -10.705 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.376 -4.596 -11.642 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.227 -4.832 -11.265 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.747 -3.464 -10.253 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.545 -3.770 -11.814 1.00 1.39 H new ATOM 265 N PRO A 19 8.589 -4.379 -9.074 1.00 1.42 N ATOM 266 CA PRO A 19 9.745 -3.596 -8.598 1.00 1.41 C ATOM 267 C PRO A 19 9.649 -2.115 -8.946 1.00 1.34 C ATOM 268 O PRO A 19 8.967 -1.720 -9.891 1.00 1.33 O ATOM 269 CB PRO A 19 10.913 -4.252 -9.318 1.00 1.55 C ATOM 270 CG PRO A 19 10.348 -4.941 -10.552 1.00 1.63 C ATOM 271 CD PRO A 19 8.856 -5.176 -10.298 1.00 1.56 C ATOM 0 HA PRO A 19 9.828 -3.606 -7.511 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.659 -3.508 -9.599 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.410 -4.972 -8.668 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.495 -4.323 -11.438 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.861 -5.886 -10.733 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.247 -4.840 -11.137 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.635 -6.233 -10.146 1.00 1.56 H new ATOM 279 N LEU A 20 10.340 -1.305 -8.152 1.00 1.32 N ATOM 280 CA LEU A 20 10.338 0.141 -8.352 1.00 1.31 C ATOM 281 C LEU A 20 11.309 0.544 -9.456 1.00 1.40 C ATOM 282 O LEU A 20 10.998 1.385 -10.300 1.00 1.43 O ATOM 283 CB LEU A 20 10.733 0.853 -7.056 1.00 1.31 C ATOM 284 CG LEU A 20 9.827 0.382 -5.918 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.413 0.832 -4.578 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.431 0.986 -6.091 1.00 1.19 C ATOM 0 H LEU A 20 10.907 -1.623 -7.366 1.00 1.32 H new ATOM 0 HA LEU A 20 9.330 0.435 -8.644 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.775 0.642 -6.816 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.647 1.932 -7.181 1.00 1.31 H new ATOM 0 HG LEU A 20 9.758 -0.706 -5.938 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.767 0.496 -3.767 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.406 0.402 -4.452 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.484 1.920 -4.559 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.786 0.650 -5.279 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.500 2.074 -6.073 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.011 0.665 -7.045 1.00 1.19 H new ATOM 298 N GLN A 21 12.495 -0.056 -9.432 1.00 1.48 N ATOM 299 CA GLN A 21 13.521 0.251 -10.429 1.00 1.59 C ATOM 300 C GLN A 21 13.008 -0.005 -11.844 1.00 1.61 C ATOM 301 O GLN A 21 13.430 0.647 -12.798 1.00 1.69 O ATOM 302 CB GLN A 21 14.770 -0.601 -10.189 1.00 1.68 C ATOM 303 CG GLN A 21 15.906 -0.112 -11.091 1.00 1.78 C ATOM 304 CD GLN A 21 16.485 1.180 -10.525 1.00 1.91 C ATOM 305 OE1 GLN A 21 16.644 1.318 -9.313 1.00 2.31 O ATOM 306 NE2 GLN A 21 16.815 2.145 -11.339 1.00 2.28 N ATOM 0 H GLN A 21 12.770 -0.753 -8.740 1.00 1.48 H new ATOM 0 HA GLN A 21 13.771 1.307 -10.329 1.00 1.59 H new ATOM 0 HB2 GLN A 21 15.070 -0.538 -9.143 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.553 -1.649 -10.396 1.00 1.68 H new ATOM 0 HG2 GLN A 21 16.684 -0.873 -11.159 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.535 0.056 -12.102 1.00 1.78 H new ATOM 0 HE21 GLN A 21 16.684 2.032 -12.344 1.00 2.28 H new ATOM 0 HE22 GLN A 21 17.204 3.013 -10.970 1.00 2.28 H new ATOM 315 N ARG A 22 12.096 -0.961 -11.969 1.00 1.58 N ATOM 316 CA ARG A 22 11.533 -1.294 -13.273 1.00 1.64 C ATOM 317 C ARG A 22 10.214 -0.557 -13.522 1.00 1.57 C ATOM 318 O ARG A 22 9.682 -0.586 -14.630 1.00 1.65 O ATOM 319 CB ARG A 22 11.281 -2.798 -13.362 1.00 1.67 C ATOM 320 CG ARG A 22 11.414 -3.256 -14.816 1.00 1.81 C ATOM 321 CD ARG A 22 10.413 -4.378 -15.094 1.00 2.19 C ATOM 322 NE ARG A 22 10.954 -5.671 -14.670 1.00 2.69 N ATOM 323 CZ ARG A 22 10.192 -6.772 -14.590 1.00 3.31 C ATOM 324 NH1 ARG A 22 8.916 -6.739 -14.894 1.00 3.61 N ATOM 325 NH2 ARG A 22 10.730 -7.897 -14.206 1.00 4.07 N ATOM 0 H ARG A 22 11.733 -1.515 -11.193 1.00 1.58 H new ATOM 0 HA ARG A 22 12.253 -0.985 -14.030 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.993 -3.334 -12.735 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.285 -3.033 -12.986 1.00 1.67 H new ATOM 0 HG2 ARG A 22 11.233 -2.418 -15.490 1.00 1.81 H new ATOM 0 HG3 ARG A 22 12.429 -3.605 -15.007 1.00 1.81 H new ATOM 0 HD2 ARG A 22 9.480 -4.178 -14.567 1.00 2.19 H new ATOM 0 HD3 ARG A 22 10.179 -4.408 -16.158 1.00 2.19 H new ATOM 0 HE ARG A 22 11.943 -5.737 -14.428 1.00 2.69 H new ATOM 0 HH11 ARG A 22 8.487 -5.865 -15.198 1.00 3.61 H new ATOM 0 HH12 ARG A 22 8.354 -7.587 -14.827 1.00 3.61 H new ATOM 0 HH21 ARG A 22 11.722 -7.934 -13.970 1.00 4.07 H new ATOM 0 HH22 ARG A 22 10.159 -8.740 -14.142 1.00 4.07 H new ATOM 339 N LEU A 23 9.680 0.094 -12.486 1.00 1.46 N ATOM 340 CA LEU A 23 8.416 0.816 -12.625 1.00 1.41 C ATOM 341 C LEU A 23 8.601 2.097 -13.432 1.00 1.51 C ATOM 342 O LEU A 23 9.648 2.742 -13.384 1.00 1.58 O ATOM 343 CB LEU A 23 7.849 1.173 -11.245 1.00 1.30 C ATOM 344 CG LEU A 23 6.755 0.174 -10.863 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.379 0.362 -9.388 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.521 0.407 -11.743 1.00 1.22 C ATOM 0 H LEU A 23 10.096 0.136 -11.556 1.00 1.46 H new ATOM 0 HA LEU A 23 7.720 0.162 -13.151 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.644 1.159 -10.500 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.443 2.184 -11.259 1.00 1.30 H new ATOM 0 HG LEU A 23 7.122 -0.841 -11.014 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.600 -0.350 -9.118 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.257 0.193 -8.764 1.00 1.12 H new ATOM 0 HD13 LEU A 23 6.013 1.377 -9.232 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.741 -0.304 -11.472 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.154 1.422 -11.594 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.790 0.269 -12.790 1.00 1.22 H new ATOM 358 N GLU A 24 7.554 2.456 -14.168 1.00 1.55 N ATOM 359 CA GLU A 24 7.577 3.666 -14.986 1.00 1.66 C ATOM 360 C GLU A 24 6.464 4.618 -14.551 1.00 1.63 C ATOM 361 O GLU A 24 6.662 5.830 -14.467 1.00 1.71 O ATOM 362 CB GLU A 24 7.386 3.317 -16.463 1.00 1.79 C ATOM 363 CG GLU A 24 8.144 4.326 -17.329 1.00 2.10 C ATOM 364 CD GLU A 24 7.388 4.548 -18.635 1.00 2.48 C ATOM 365 OE1 GLU A 24 7.282 3.605 -19.402 1.00 2.89 O ATOM 366 OE2 GLU A 24 6.927 5.657 -18.848 1.00 3.03 O ATOM 0 H GLU A 24 6.682 1.929 -14.216 1.00 1.55 H new ATOM 0 HA GLU A 24 8.545 4.149 -14.851 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.749 2.308 -16.659 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.326 3.329 -16.716 1.00 1.79 H new ATOM 0 HG2 GLU A 24 8.253 5.270 -16.795 1.00 2.10 H new ATOM 0 HG3 GLU A 24 9.149 3.960 -17.537 1.00 2.10 H new ATOM 373 N SER A 25 5.290 4.051 -14.272 1.00 1.54 N ATOM 374 CA SER A 25 4.144 4.850 -13.843 1.00 1.52 C ATOM 375 C SER A 25 2.949 3.940 -13.579 1.00 1.41 C ATOM 376 O SER A 25 2.914 2.797 -14.037 1.00 1.40 O ATOM 377 CB SER A 25 3.766 5.871 -14.915 1.00 1.67 C ATOM 378 OG SER A 25 3.036 6.933 -14.315 1.00 2.07 O ATOM 0 H SER A 25 5.109 3.049 -14.335 1.00 1.54 H new ATOM 0 HA SER A 25 4.418 5.378 -12.930 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.663 6.258 -15.397 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.167 5.395 -15.691 1.00 1.67 H new ATOM 0 HG SER A 25 2.793 7.591 -15.000 1.00 2.07 H new ATOM 384 N TYR A 26 1.969 4.450 -12.835 1.00 1.39 N ATOM 385 CA TYR A 26 0.783 3.656 -12.524 1.00 1.30 C ATOM 386 C TYR A 26 -0.494 4.414 -12.896 1.00 1.36 C ATOM 387 O TYR A 26 -0.505 5.642 -12.979 1.00 1.44 O ATOM 388 CB TYR A 26 0.779 3.254 -11.031 1.00 1.15 C ATOM 389 CG TYR A 26 0.306 4.390 -10.140 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.166 5.451 -9.837 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.992 4.371 -9.616 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.730 6.492 -9.011 1.00 1.62 C ATOM 393 CE2 TYR A 26 -1.428 5.412 -8.789 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.568 6.473 -8.486 1.00 1.19 C ATOM 395 OH TYR A 26 -0.999 7.499 -7.673 1.00 1.28 O ATOM 0 H TYR A 26 1.971 5.392 -12.443 1.00 1.39 H new ATOM 0 HA TYR A 26 0.812 2.744 -13.121 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.132 2.388 -10.890 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.783 2.953 -10.733 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.167 5.466 -10.241 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.657 3.553 -9.850 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.395 7.311 -8.778 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -2.429 5.396 -8.384 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.938 7.221 -6.735 1.00 1.28 H new ATOM 405 N ARG A 27 -1.567 3.661 -13.120 1.00 1.34 N ATOM 406 CA ARG A 27 -2.847 4.262 -13.483 1.00 1.42 C ATOM 407 C ARG A 27 -3.976 3.639 -12.669 1.00 1.32 C ATOM 408 O ARG A 27 -4.265 2.448 -12.791 1.00 1.29 O ATOM 409 CB ARG A 27 -3.131 4.056 -14.973 1.00 1.57 C ATOM 410 CG ARG A 27 -3.883 5.272 -15.525 1.00 1.91 C ATOM 411 CD ARG A 27 -2.891 6.265 -16.141 1.00 2.15 C ATOM 412 NE ARG A 27 -3.090 7.605 -15.584 1.00 2.51 N ATOM 413 CZ ARG A 27 -2.447 8.680 -16.063 1.00 2.96 C ATOM 414 NH1 ARG A 27 -1.605 8.578 -17.065 1.00 3.26 N ATOM 415 NH2 ARG A 27 -2.663 9.849 -15.525 1.00 3.60 N ATOM 0 H ARG A 27 -1.577 2.643 -13.057 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.792 5.329 -13.270 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.196 3.916 -15.516 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.723 3.152 -15.119 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -4.605 4.953 -16.276 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -4.446 5.755 -14.727 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -1.870 5.934 -15.950 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -3.020 6.292 -17.223 1.00 2.15 H new ATOM 0 HE ARG A 27 -3.739 7.724 -14.806 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -1.430 7.669 -17.494 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -1.126 9.408 -17.415 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -3.316 9.939 -14.747 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -2.179 10.672 -15.883 1.00 3.60 H new ATOM 429 N ARG A 28 -4.611 4.458 -11.836 1.00 1.31 N ATOM 430 CA ARG A 28 -5.710 3.979 -11.003 1.00 1.25 C ATOM 431 C ARG A 28 -7.050 4.390 -11.601 1.00 1.35 C ATOM 432 O ARG A 28 -7.165 5.425 -12.257 1.00 1.48 O ATOM 433 CB ARG A 28 -5.598 4.549 -9.588 1.00 1.26 C ATOM 434 CG ARG A 28 -6.636 3.883 -8.681 1.00 1.25 C ATOM 435 CD ARG A 28 -6.341 4.233 -7.220 1.00 1.52 C ATOM 436 NE ARG A 28 -7.586 4.360 -6.459 1.00 1.69 N ATOM 437 CZ ARG A 28 -8.364 5.449 -6.541 1.00 2.01 C ATOM 438 NH1 ARG A 28 -8.042 6.458 -7.315 1.00 2.51 N ATOM 439 NH2 ARG A 28 -9.463 5.506 -5.839 1.00 2.49 N ATOM 0 H ARG A 28 -4.387 5.446 -11.720 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.650 2.891 -10.960 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.595 4.380 -9.195 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.755 5.627 -9.606 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.638 4.218 -8.951 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.614 2.802 -8.818 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -5.714 3.461 -6.775 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.781 5.167 -7.170 1.00 1.52 H new ATOM 0 HE ARG A 28 -7.870 3.595 -5.847 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -7.186 6.423 -7.869 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -8.648 7.277 -7.363 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -9.723 4.726 -5.235 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -10.061 6.330 -5.895 1.00 2.49 H new ATOM 453 N ILE A 29 -8.064 3.563 -11.364 1.00 1.33 N ATOM 454 CA ILE A 29 -9.400 3.842 -11.881 1.00 1.45 C ATOM 455 C ILE A 29 -10.387 4.009 -10.730 1.00 1.43 C ATOM 456 O ILE A 29 -10.311 3.308 -9.721 1.00 1.36 O ATOM 457 CB ILE A 29 -9.872 2.699 -12.783 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.811 2.418 -13.853 1.00 1.57 C ATOM 459 CG2 ILE A 29 -11.184 3.094 -13.460 1.00 1.67 C ATOM 460 CD1 ILE A 29 -7.907 1.275 -13.389 1.00 1.70 C ATOM 0 H ILE A 29 -7.988 2.702 -10.822 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.355 4.765 -12.460 1.00 1.45 H new ATOM 0 HB ILE A 29 -10.027 1.803 -12.182 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -9.291 2.156 -14.796 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -8.217 3.314 -14.036 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.521 2.281 -14.103 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.940 3.293 -12.700 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -11.028 3.990 -14.061 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.153 1.076 -14.150 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -7.416 1.555 -12.457 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -8.507 0.379 -13.229 1.00 1.70 H new ATOM 472 N THR A 30 -11.316 4.946 -10.894 1.00 1.59 N ATOM 473 CA THR A 30 -12.319 5.198 -9.864 1.00 1.64 C ATOM 474 C THR A 30 -13.538 5.901 -10.461 1.00 1.87 C ATOM 475 O THR A 30 -14.222 6.670 -9.785 1.00 2.31 O ATOM 476 CB THR A 30 -11.733 6.070 -8.748 1.00 1.74 C ATOM 477 OG1 THR A 30 -12.750 6.378 -7.804 1.00 2.30 O ATOM 478 CG2 THR A 30 -11.177 7.364 -9.344 1.00 2.22 C ATOM 0 H THR A 30 -11.396 5.538 -11.721 1.00 1.59 H new ATOM 0 HA THR A 30 -12.624 4.237 -9.451 1.00 1.64 H new ATOM 0 HB THR A 30 -10.928 5.529 -8.251 1.00 1.74 H new ATOM 0 HG1 THR A 30 -13.505 6.802 -8.263 1.00 2.30 H new ATOM 0 HG21 THR A 30 -10.761 7.982 -8.548 1.00 2.22 H new ATOM 0 HG22 THR A 30 -10.395 7.126 -10.065 1.00 2.22 H new ATOM 0 HG23 THR A 30 -11.978 7.908 -9.844 1.00 2.22 H new ATOM 486 N SER A 31 -13.800 5.628 -11.737 1.00 2.05 N ATOM 487 CA SER A 31 -14.935 6.238 -12.417 1.00 2.29 C ATOM 488 C SER A 31 -16.198 5.410 -12.192 1.00 2.24 C ATOM 489 O SER A 31 -16.208 4.472 -11.395 1.00 2.70 O ATOM 490 CB SER A 31 -14.666 6.344 -13.918 1.00 3.07 C ATOM 491 OG SER A 31 -15.698 7.109 -14.527 1.00 3.47 O ATOM 0 H SER A 31 -13.247 4.995 -12.314 1.00 2.05 H new ATOM 0 HA SER A 31 -15.078 7.237 -12.005 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.698 6.813 -14.093 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.624 5.350 -14.363 1.00 3.07 H new ATOM 0 HG SER A 31 -16.195 6.546 -15.157 1.00 3.47 H new ATOM 497 N GLY A 32 -17.262 5.768 -12.906 1.00 2.23 N ATOM 498 CA GLY A 32 -18.527 5.052 -12.779 1.00 2.54 C ATOM 499 C GLY A 32 -18.699 4.053 -13.919 1.00 2.44 C ATOM 500 O GLY A 32 -19.811 3.804 -14.384 1.00 2.68 O ATOM 0 H GLY A 32 -17.274 6.541 -13.571 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.560 4.529 -11.823 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.354 5.762 -12.783 1.00 2.54 H new ATOM 504 N LYS A 33 -17.582 3.484 -14.365 1.00 2.37 N ATOM 505 CA LYS A 33 -17.615 2.512 -15.454 1.00 2.49 C ATOM 506 C LYS A 33 -17.241 1.125 -14.943 1.00 2.30 C ATOM 507 O LYS A 33 -17.797 0.116 -15.377 1.00 2.48 O ATOM 508 CB LYS A 33 -16.642 2.915 -16.563 1.00 2.87 C ATOM 509 CG LYS A 33 -17.123 2.345 -17.898 1.00 3.62 C ATOM 510 CD LYS A 33 -16.197 2.819 -19.020 1.00 4.07 C ATOM 511 CE LYS A 33 -16.506 4.279 -19.355 1.00 4.74 C ATOM 512 NZ LYS A 33 -15.328 4.894 -20.029 1.00 5.35 N ATOM 0 H LYS A 33 -16.652 3.677 -13.994 1.00 2.37 H new ATOM 0 HA LYS A 33 -18.629 2.490 -15.853 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -16.573 4.001 -16.623 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -15.642 2.544 -16.336 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -17.134 1.256 -17.857 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -18.145 2.667 -18.096 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -15.156 2.718 -18.714 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -16.331 2.196 -19.904 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -17.381 4.337 -20.003 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -16.746 4.829 -18.445 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -15.538 5.887 -20.257 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -14.504 4.851 -19.396 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -15.119 4.374 -20.905 1.00 5.35 H new ATOM 526 N CYS A 34 -16.290 1.088 -14.015 1.00 2.10 N ATOM 527 CA CYS A 34 -15.844 -0.181 -13.447 1.00 1.97 C ATOM 528 C CYS A 34 -16.651 -0.519 -12.189 1.00 2.00 C ATOM 529 O CYS A 34 -17.163 0.378 -11.518 1.00 2.06 O ATOM 530 CB CYS A 34 -14.359 -0.116 -13.081 1.00 1.79 C ATOM 531 SG CYS A 34 -13.375 0.168 -14.574 1.00 1.82 S ATOM 0 H CYS A 34 -15.817 1.912 -13.643 1.00 2.10 H new ATOM 0 HA CYS A 34 -15.999 -0.955 -14.199 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.186 0.685 -12.362 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.051 -1.046 -12.602 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.114 0.015 -14.298 1.00 1.82 H new ATOM 536 N PRO A 35 -16.776 -1.813 -11.849 1.00 2.03 N ATOM 537 CA PRO A 35 -17.531 -2.235 -10.656 1.00 2.12 C ATOM 538 C PRO A 35 -16.711 -2.120 -9.373 1.00 1.98 C ATOM 539 O PRO A 35 -17.255 -1.936 -8.284 1.00 2.08 O ATOM 540 CB PRO A 35 -17.845 -3.694 -10.968 1.00 2.27 C ATOM 541 CG PRO A 35 -16.796 -4.173 -11.965 1.00 2.22 C ATOM 542 CD PRO A 35 -16.181 -2.932 -12.618 1.00 2.06 C ATOM 0 HA PRO A 35 -18.409 -1.615 -10.475 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.818 -4.297 -10.060 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.847 -3.792 -11.386 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.029 -4.761 -11.461 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.249 -4.818 -12.718 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.093 -2.936 -12.546 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.430 -2.869 -13.677 1.00 2.06 H new ATOM 550 N GLN A 36 -15.394 -2.231 -9.516 1.00 1.80 N ATOM 551 CA GLN A 36 -14.499 -2.138 -8.365 1.00 1.69 C ATOM 552 C GLN A 36 -13.287 -1.275 -8.701 1.00 1.54 C ATOM 553 O GLN A 36 -12.732 -1.357 -9.797 1.00 1.55 O ATOM 554 CB GLN A 36 -14.020 -3.530 -7.940 1.00 1.77 C ATOM 555 CG GLN A 36 -13.465 -4.280 -9.154 1.00 1.97 C ATOM 556 CD GLN A 36 -12.358 -5.226 -8.704 1.00 2.66 C ATOM 557 OE1 GLN A 36 -11.391 -4.804 -8.070 1.00 3.13 O ATOM 558 NE2 GLN A 36 -12.442 -6.495 -8.997 1.00 3.28 N ATOM 0 H GLN A 36 -14.925 -2.384 -10.409 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.054 -1.682 -7.545 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.251 -3.442 -7.173 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -14.845 -4.090 -7.501 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.261 -4.841 -9.643 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -13.078 -3.572 -9.886 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -13.243 -6.845 -9.522 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -11.707 -7.137 -8.701 1.00 3.28 H new ATOM 567 N LYS A 37 -12.883 -0.444 -7.743 1.00 1.47 N ATOM 568 CA LYS A 37 -11.734 0.433 -7.945 1.00 1.36 C ATOM 569 C LYS A 37 -10.436 -0.365 -7.868 1.00 1.24 C ATOM 570 O LYS A 37 -10.116 -0.959 -6.839 1.00 1.26 O ATOM 571 CB LYS A 37 -11.707 1.533 -6.881 1.00 1.41 C ATOM 572 CG LYS A 37 -13.003 2.343 -6.949 1.00 2.00 C ATOM 573 CD LYS A 37 -12.955 3.473 -5.919 1.00 2.27 C ATOM 574 CE LYS A 37 -14.341 4.107 -5.792 1.00 2.94 C ATOM 575 NZ LYS A 37 -15.297 3.108 -5.235 1.00 3.31 N ATOM 0 H LYS A 37 -13.329 -0.360 -6.829 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.825 0.886 -8.932 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.593 1.092 -5.891 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -10.849 2.186 -7.040 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.135 2.755 -7.950 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -13.859 1.696 -6.755 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -12.631 3.085 -4.953 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -12.226 4.225 -6.222 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -14.294 4.982 -5.143 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -14.686 4.451 -6.767 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -16.070 3.603 -4.746 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -15.688 2.533 -6.008 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -14.801 2.491 -4.561 1.00 3.31 H new ATOM 589 N ALA A 38 -9.694 -0.374 -8.972 1.00 1.19 N ATOM 590 CA ALA A 38 -8.431 -1.106 -9.022 1.00 1.12 C ATOM 591 C ALA A 38 -7.303 -0.195 -9.496 1.00 1.08 C ATOM 592 O ALA A 38 -7.508 0.991 -9.753 1.00 1.13 O ATOM 593 CB ALA A 38 -8.540 -2.297 -9.975 1.00 1.22 C ATOM 0 H ALA A 38 -9.941 0.111 -9.835 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.211 -1.463 -8.016 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.590 -2.831 -10.000 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.325 -2.969 -9.629 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.782 -1.941 -10.976 1.00 1.22 H new ATOM 599 N VAL A 39 -6.109 -0.769 -9.611 1.00 1.06 N ATOM 600 CA VAL A 39 -4.946 -0.006 -10.057 1.00 1.05 C ATOM 601 C VAL A 39 -4.188 -0.779 -11.132 1.00 1.10 C ATOM 602 O VAL A 39 -4.306 -1.999 -11.244 1.00 1.14 O ATOM 603 CB VAL A 39 -3.997 0.272 -8.883 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.840 1.164 -9.341 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.761 0.983 -7.769 1.00 0.98 C ATOM 0 H VAL A 39 -5.921 -1.750 -9.404 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.302 0.940 -10.465 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.600 -0.675 -8.518 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.173 1.355 -8.500 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.288 0.664 -10.136 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.235 2.110 -9.713 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.088 1.181 -6.935 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.159 1.925 -8.145 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.582 0.351 -7.430 1.00 0.98 H new ATOM 615 N ILE A 40 -3.400 -0.049 -11.911 1.00 1.16 N ATOM 616 CA ILE A 40 -2.604 -0.663 -12.970 1.00 1.25 C ATOM 617 C ILE A 40 -1.187 -0.106 -12.931 1.00 1.21 C ATOM 618 O ILE A 40 -0.983 1.105 -12.870 1.00 1.20 O ATOM 619 CB ILE A 40 -3.216 -0.388 -14.346 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.701 -0.758 -14.331 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.494 -1.234 -15.398 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.363 -0.264 -15.617 1.00 1.73 C ATOM 0 H ILE A 40 -3.294 0.962 -11.832 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.588 -1.740 -12.805 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.109 0.670 -14.587 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.817 -1.838 -14.242 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.189 -0.313 -13.464 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -2.927 -1.041 -16.380 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.436 -0.974 -15.411 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.605 -2.291 -15.154 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.421 -0.528 -15.606 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.260 0.819 -15.687 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.882 -0.731 -16.476 1.00 1.73 H new ATOM 634 N PHE A 41 -0.208 -1.003 -12.951 1.00 1.24 N ATOM 635 CA PHE A 41 1.188 -0.582 -12.900 1.00 1.23 C ATOM 636 C PHE A 41 1.879 -0.821 -14.236 1.00 1.38 C ATOM 637 O PHE A 41 1.565 -1.765 -14.958 1.00 1.49 O ATOM 638 CB PHE A 41 1.934 -1.356 -11.815 1.00 1.17 C ATOM 639 CG PHE A 41 1.547 -0.817 -10.462 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.841 0.509 -10.134 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.894 -1.639 -9.538 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.480 1.018 -8.882 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.533 -1.133 -8.284 1.00 0.87 C ATOM 644 CZ PHE A 41 0.826 0.197 -7.956 1.00 0.85 C ATOM 0 H PHE A 41 -0.350 -2.012 -13.001 1.00 1.24 H new ATOM 0 HA PHE A 41 1.204 0.484 -12.674 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.693 -2.417 -11.879 1.00 1.17 H new ATOM 0 HB3 PHE A 41 3.010 -1.264 -11.961 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.348 1.142 -10.848 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.668 -2.664 -9.792 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.706 2.044 -8.630 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.029 -1.767 -7.570 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.547 0.589 -6.989 1.00 0.85 H new ATOM 654 N LYS A 42 2.836 0.045 -14.544 1.00 1.40 N ATOM 655 CA LYS A 42 3.587 -0.078 -15.785 1.00 1.55 C ATOM 656 C LYS A 42 5.078 -0.099 -15.488 1.00 1.55 C ATOM 657 O LYS A 42 5.567 0.623 -14.620 1.00 1.50 O ATOM 658 CB LYS A 42 3.276 1.086 -16.728 1.00 1.64 C ATOM 659 CG LYS A 42 3.958 0.858 -18.080 1.00 2.00 C ATOM 660 CD LYS A 42 4.093 2.192 -18.816 1.00 2.06 C ATOM 661 CE LYS A 42 2.725 2.622 -19.349 1.00 2.75 C ATOM 662 NZ LYS A 42 2.443 1.911 -20.627 1.00 2.95 N ATOM 0 H LYS A 42 3.108 0.833 -13.957 1.00 1.40 H new ATOM 0 HA LYS A 42 3.294 -1.010 -16.269 1.00 1.55 H new ATOM 0 HB2 LYS A 42 2.198 1.176 -16.865 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.621 2.023 -16.290 1.00 1.64 H new ATOM 0 HG2 LYS A 42 4.941 0.411 -17.932 1.00 2.00 H new ATOM 0 HG3 LYS A 42 3.376 0.157 -18.679 1.00 2.00 H new ATOM 0 HD2 LYS A 42 4.488 2.953 -18.143 1.00 2.06 H new ATOM 0 HD3 LYS A 42 4.802 2.095 -19.639 1.00 2.06 H new ATOM 0 HE2 LYS A 42 1.950 2.396 -18.616 1.00 2.75 H new ATOM 0 HE3 LYS A 42 2.708 3.700 -19.509 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 2.245 2.606 -21.375 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 3.269 1.339 -20.896 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 1.617 1.291 -20.504 1.00 2.95 H new ATOM 676 N THR A 43 5.791 -0.941 -16.219 1.00 1.64 N ATOM 677 CA THR A 43 7.233 -1.062 -16.031 1.00 1.67 C ATOM 678 C THR A 43 7.972 -0.284 -17.118 1.00 1.80 C ATOM 679 O THR A 43 7.366 0.472 -17.877 1.00 1.84 O ATOM 680 CB THR A 43 7.659 -2.533 -16.084 1.00 1.74 C ATOM 681 OG1 THR A 43 7.474 -3.030 -17.402 1.00 1.89 O ATOM 682 CG2 THR A 43 6.813 -3.349 -15.105 1.00 1.67 C ATOM 0 H THR A 43 5.402 -1.547 -16.942 1.00 1.64 H new ATOM 0 HA THR A 43 7.486 -0.651 -15.054 1.00 1.67 H new ATOM 0 HB THR A 43 8.710 -2.617 -15.807 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.748 -3.970 -17.438 1.00 1.89 H new ATOM 0 HG21 THR A 43 7.118 -4.395 -15.145 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.957 -2.967 -14.094 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.761 -3.267 -15.378 1.00 1.67 H new ATOM 690 N LYS A 44 9.286 -0.476 -17.185 1.00 1.88 N ATOM 691 CA LYS A 44 10.098 0.215 -18.185 1.00 2.01 C ATOM 692 C LYS A 44 10.066 -0.516 -19.537 1.00 2.17 C ATOM 693 O LYS A 44 10.642 -0.040 -20.516 1.00 2.32 O ATOM 694 CB LYS A 44 11.553 0.323 -17.699 1.00 2.03 C ATOM 695 CG LYS A 44 11.994 1.791 -17.688 1.00 2.23 C ATOM 696 CD LYS A 44 12.391 2.216 -19.103 1.00 2.47 C ATOM 697 CE LYS A 44 13.781 1.668 -19.430 1.00 2.77 C ATOM 698 NZ LYS A 44 13.987 1.682 -20.906 1.00 3.19 N ATOM 0 H LYS A 44 9.808 -1.097 -16.567 1.00 1.88 H new ATOM 0 HA LYS A 44 9.678 1.212 -18.322 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.643 -0.100 -16.698 1.00 2.03 H new ATOM 0 HB3 LYS A 44 12.207 -0.257 -18.350 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.185 2.422 -17.321 1.00 2.23 H new ATOM 0 HG3 LYS A 44 12.835 1.924 -17.008 1.00 2.23 H new ATOM 0 HD2 LYS A 44 11.663 1.843 -19.824 1.00 2.47 H new ATOM 0 HD3 LYS A 44 12.390 3.303 -19.181 1.00 2.47 H new ATOM 0 HE2 LYS A 44 14.546 2.271 -18.940 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.882 0.652 -19.048 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 14.932 1.309 -21.128 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 13.265 1.089 -21.363 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 13.908 2.657 -21.258 1.00 3.19 H new ATOM 712 N LEU A 45 9.398 -1.672 -19.591 1.00 2.17 N ATOM 713 CA LEU A 45 9.322 -2.433 -20.836 1.00 2.34 C ATOM 714 C LEU A 45 8.038 -2.112 -21.605 1.00 2.39 C ATOM 715 O LEU A 45 7.600 -2.891 -22.451 1.00 2.52 O ATOM 716 CB LEU A 45 9.358 -3.931 -20.541 1.00 2.37 C ATOM 717 CG LEU A 45 10.810 -4.406 -20.479 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.879 -5.744 -19.740 1.00 2.44 C ATOM 719 CD2 LEU A 45 11.350 -4.582 -21.900 1.00 2.68 C ATOM 0 H LEU A 45 8.911 -2.094 -18.800 1.00 2.17 H new ATOM 0 HA LEU A 45 10.180 -2.152 -21.446 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.856 -4.138 -19.596 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.819 -4.477 -21.315 1.00 2.37 H new ATOM 0 HG LEU A 45 11.411 -3.667 -19.949 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.914 -6.082 -19.696 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.494 -5.621 -18.728 1.00 2.44 H new ATOM 0 HD13 LEU A 45 10.278 -6.483 -20.269 1.00 2.44 H new ATOM 0 HD21 LEU A 45 12.385 -4.921 -21.857 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.748 -5.321 -22.429 1.00 2.68 H new ATOM 0 HD23 LEU A 45 11.302 -3.630 -22.428 1.00 2.68 H new ATOM 731 N ALA A 46 7.438 -0.958 -21.309 1.00 2.31 N ATOM 732 CA ALA A 46 6.207 -0.554 -21.987 1.00 2.37 C ATOM 733 C ALA A 46 5.099 -1.579 -21.762 1.00 2.36 C ATOM 734 O ALA A 46 4.243 -1.787 -22.621 1.00 2.48 O ATOM 735 CB ALA A 46 6.449 -0.405 -23.490 1.00 2.57 C ATOM 0 H ALA A 46 7.779 -0.295 -20.613 1.00 2.31 H new ATOM 0 HA ALA A 46 5.898 0.404 -21.569 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.523 -0.104 -23.980 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.213 0.353 -23.662 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.784 -1.358 -23.901 1.00 2.57 H new ATOM 741 N LYS A 47 5.125 -2.218 -20.595 1.00 2.22 N ATOM 742 CA LYS A 47 4.115 -3.221 -20.266 1.00 2.20 C ATOM 743 C LYS A 47 3.268 -2.753 -19.087 1.00 2.02 C ATOM 744 O LYS A 47 3.758 -2.077 -18.183 1.00 1.89 O ATOM 745 CB LYS A 47 4.777 -4.552 -19.907 1.00 2.26 C ATOM 746 CG LYS A 47 5.447 -5.143 -21.151 1.00 2.67 C ATOM 747 CD LYS A 47 5.343 -6.668 -21.112 1.00 2.87 C ATOM 748 CE LYS A 47 3.962 -7.099 -21.608 1.00 3.20 C ATOM 749 NZ LYS A 47 4.037 -8.489 -22.141 1.00 3.49 N ATOM 0 H LYS A 47 5.825 -2.062 -19.869 1.00 2.22 H new ATOM 0 HA LYS A 47 3.479 -3.358 -21.141 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.516 -4.402 -19.120 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.033 -5.247 -19.517 1.00 2.26 H new ATOM 0 HG2 LYS A 47 4.969 -4.758 -22.052 1.00 2.67 H new ATOM 0 HG3 LYS A 47 6.493 -4.840 -21.192 1.00 2.67 H new ATOM 0 HD2 LYS A 47 6.120 -7.112 -21.735 1.00 2.87 H new ATOM 0 HD3 LYS A 47 5.505 -7.028 -20.096 1.00 2.87 H new ATOM 0 HE2 LYS A 47 3.239 -7.049 -20.794 1.00 3.20 H new ATOM 0 HE3 LYS A 47 3.614 -6.418 -22.385 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 3.098 -8.783 -22.478 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 4.714 -8.522 -22.930 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 4.351 -9.133 -21.387 1.00 3.49 H new ATOM 763 N ASP A 48 1.989 -3.122 -19.105 1.00 2.03 N ATOM 764 CA ASP A 48 1.080 -2.732 -18.027 1.00 1.88 C ATOM 765 C ASP A 48 0.563 -3.964 -17.293 1.00 1.86 C ATOM 766 O ASP A 48 0.356 -5.021 -17.889 1.00 2.00 O ATOM 767 CB ASP A 48 -0.114 -1.946 -18.579 1.00 1.92 C ATOM 768 CG ASP A 48 0.384 -0.813 -19.471 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.871 -1.105 -20.550 1.00 2.27 O ATOM 770 OD2 ASP A 48 0.270 0.331 -19.063 1.00 2.28 O ATOM 0 H ASP A 48 1.562 -3.683 -19.842 1.00 2.03 H new ATOM 0 HA ASP A 48 1.638 -2.101 -17.336 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.767 -2.609 -19.147 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.706 -1.542 -17.758 1.00 1.92 H new ATOM 775 N ILE A 49 0.359 -3.812 -15.988 1.00 1.70 N ATOM 776 CA ILE A 49 -0.136 -4.911 -15.163 1.00 1.69 C ATOM 777 C ILE A 49 -1.228 -4.409 -14.223 1.00 1.56 C ATOM 778 O ILE A 49 -1.293 -3.223 -13.901 1.00 1.46 O ATOM 779 CB ILE A 49 1.006 -5.509 -14.333 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.176 -5.892 -15.256 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.510 -6.750 -13.583 1.00 1.71 C ATOM 782 CD1 ILE A 49 1.734 -6.952 -16.276 1.00 2.11 C ATOM 0 H ILE A 49 0.528 -2.944 -15.480 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.544 -5.678 -15.821 1.00 1.69 H new ATOM 0 HB ILE A 49 1.348 -4.768 -13.610 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.540 -5.007 -15.778 1.00 1.80 H new ATOM 0 HG13 ILE A 49 3.005 -6.275 -14.661 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.326 -7.170 -12.995 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.309 -6.471 -12.920 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.159 -7.492 -14.300 1.00 1.71 H new ATOM 0 HD11 ILE A 49 2.575 -7.210 -16.920 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.393 -7.843 -15.750 1.00 2.11 H new ATOM 0 HD13 ILE A 49 0.920 -6.556 -16.883 1.00 2.11 H new ATOM 794 N CYS A 50 -2.084 -5.328 -13.784 1.00 1.60 N ATOM 795 CA CYS A 50 -3.169 -4.966 -12.878 1.00 1.51 C ATOM 796 C CYS A 50 -2.716 -5.097 -11.428 1.00 1.38 C ATOM 797 O CYS A 50 -1.842 -5.903 -11.105 1.00 1.44 O ATOM 798 CB CYS A 50 -4.383 -5.868 -13.106 1.00 1.63 C ATOM 799 SG CYS A 50 -5.296 -5.288 -14.558 1.00 1.82 S ATOM 0 H CYS A 50 -2.049 -6.316 -14.037 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.446 -3.931 -13.081 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.062 -6.899 -13.252 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.029 -5.857 -12.228 1.00 1.63 H new ATOM 804 N ALA A 51 -3.316 -4.290 -10.559 1.00 1.23 N ATOM 805 CA ALA A 51 -2.963 -4.316 -9.142 1.00 1.13 C ATOM 806 C ALA A 51 -4.115 -3.798 -8.288 1.00 1.06 C ATOM 807 O ALA A 51 -4.887 -2.939 -8.713 1.00 1.05 O ATOM 808 CB ALA A 51 -1.730 -3.450 -8.890 1.00 1.03 C ATOM 0 H ALA A 51 -4.041 -3.617 -10.806 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.750 -5.349 -8.868 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.477 -3.477 -7.830 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.892 -3.831 -9.473 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.940 -2.422 -9.186 1.00 1.03 H new ATOM 814 N ASP A 52 -4.215 -4.330 -7.072 1.00 1.07 N ATOM 815 CA ASP A 52 -5.269 -3.917 -6.148 1.00 1.06 C ATOM 816 C ASP A 52 -4.733 -2.846 -5.192 1.00 0.96 C ATOM 817 O ASP A 52 -3.555 -2.868 -4.838 1.00 0.93 O ATOM 818 CB ASP A 52 -5.760 -5.121 -5.335 1.00 1.20 C ATOM 819 CG ASP A 52 -7.267 -5.021 -5.115 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.946 -4.523 -5.998 1.00 2.22 O ATOM 821 OD2 ASP A 52 -7.721 -5.444 -4.064 1.00 2.15 O ATOM 0 H ASP A 52 -3.584 -5.043 -6.705 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.099 -3.509 -6.725 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.521 -6.046 -5.859 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -5.245 -5.157 -4.375 1.00 1.20 H new ATOM 826 N PRO A 53 -5.578 -1.892 -4.757 1.00 0.98 N ATOM 827 CA PRO A 53 -5.135 -0.827 -3.838 1.00 1.00 C ATOM 828 C PRO A 53 -5.090 -1.263 -2.369 1.00 1.09 C ATOM 829 O PRO A 53 -4.851 -0.447 -1.479 1.00 1.21 O ATOM 830 CB PRO A 53 -6.193 0.248 -4.053 1.00 1.10 C ATOM 831 CG PRO A 53 -7.442 -0.450 -4.582 1.00 1.13 C ATOM 832 CD PRO A 53 -7.008 -1.810 -5.139 1.00 1.07 C ATOM 0 HA PRO A 53 -4.113 -0.508 -4.043 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.409 0.768 -3.120 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.842 0.998 -4.762 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.176 -0.578 -3.786 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.916 0.149 -5.359 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.588 -2.626 -4.707 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.140 -1.863 -6.220 1.00 1.07 H new ATOM 840 N LYS A 54 -5.311 -2.555 -2.118 1.00 1.09 N ATOM 841 CA LYS A 54 -5.281 -3.067 -0.751 1.00 1.23 C ATOM 842 C LYS A 54 -4.058 -3.962 -0.526 1.00 1.25 C ATOM 843 O LYS A 54 -4.024 -4.754 0.415 1.00 1.42 O ATOM 844 CB LYS A 54 -6.548 -3.876 -0.458 1.00 1.34 C ATOM 845 CG LYS A 54 -7.625 -2.955 0.126 1.00 1.87 C ATOM 846 CD LYS A 54 -7.676 -3.120 1.648 1.00 2.30 C ATOM 847 CE LYS A 54 -9.121 -2.976 2.133 1.00 2.83 C ATOM 848 NZ LYS A 54 -9.362 -3.918 3.262 1.00 3.39 N ATOM 0 H LYS A 54 -5.510 -3.255 -2.833 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.225 -2.211 -0.079 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.912 -4.343 -1.373 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.324 -4.680 0.243 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -7.408 -1.918 -0.130 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -8.596 -3.194 -0.308 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -7.282 -4.096 1.931 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -7.045 -2.371 2.126 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.308 -1.951 2.454 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -9.812 -3.185 1.317 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -10.343 -3.821 3.592 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -9.200 -4.894 2.941 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -8.711 -3.698 4.043 1.00 3.39 H new ATOM 862 N LYS A 55 -3.052 -3.832 -1.396 1.00 1.14 N ATOM 863 CA LYS A 55 -1.842 -4.641 -1.267 1.00 1.19 C ATOM 864 C LYS A 55 -0.725 -3.827 -0.621 1.00 1.18 C ATOM 865 O LYS A 55 -0.839 -2.612 -0.453 1.00 1.12 O ATOM 866 CB LYS A 55 -1.375 -5.128 -2.639 1.00 1.15 C ATOM 867 CG LYS A 55 -2.022 -6.480 -2.948 1.00 1.31 C ATOM 868 CD LYS A 55 -1.321 -7.578 -2.146 1.00 1.80 C ATOM 869 CE LYS A 55 -2.234 -8.802 -2.050 1.00 2.02 C ATOM 870 NZ LYS A 55 -2.424 -9.387 -3.408 1.00 2.31 N ATOM 0 H LYS A 55 -3.052 -3.185 -2.184 1.00 1.14 H new ATOM 0 HA LYS A 55 -2.076 -5.500 -0.639 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.643 -4.401 -3.405 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.289 -5.221 -2.654 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -3.082 -6.453 -2.698 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.952 -6.693 -4.015 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -0.381 -7.849 -2.626 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -1.076 -7.214 -1.148 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -1.797 -9.543 -1.381 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -3.197 -8.518 -1.626 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -2.900 -10.308 -3.326 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -3.007 -8.746 -3.984 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -1.498 -9.515 -3.863 1.00 2.31 H new ATOM 884 N LYS A 56 0.358 -4.511 -0.262 1.00 1.29 N ATOM 885 CA LYS A 56 1.493 -3.845 0.365 1.00 1.34 C ATOM 886 C LYS A 56 2.423 -3.265 -0.693 1.00 1.24 C ATOM 887 O LYS A 56 2.884 -2.130 -0.579 1.00 1.23 O ATOM 888 CB LYS A 56 2.278 -4.825 1.240 1.00 1.51 C ATOM 889 CG LYS A 56 3.032 -4.051 2.323 1.00 2.15 C ATOM 890 CD LYS A 56 3.075 -4.880 3.610 1.00 2.42 C ATOM 891 CE LYS A 56 4.390 -5.660 3.675 1.00 3.16 C ATOM 892 NZ LYS A 56 4.850 -5.738 5.091 1.00 3.69 N ATOM 0 H LYS A 56 0.472 -5.516 -0.393 1.00 1.29 H new ATOM 0 HA LYS A 56 1.105 -3.039 0.987 1.00 1.34 H new ATOM 0 HB2 LYS A 56 1.599 -5.544 1.698 1.00 1.51 H new ATOM 0 HB3 LYS A 56 2.979 -5.393 0.629 1.00 1.51 H new ATOM 0 HG2 LYS A 56 4.045 -3.829 1.987 1.00 2.15 H new ATOM 0 HG3 LYS A 56 2.542 -3.096 2.510 1.00 2.15 H new ATOM 0 HD2 LYS A 56 2.985 -4.227 4.478 1.00 2.42 H new ATOM 0 HD3 LYS A 56 2.230 -5.568 3.639 1.00 2.42 H new ATOM 0 HE2 LYS A 56 4.251 -6.663 3.270 1.00 3.16 H new ATOM 0 HE3 LYS A 56 5.147 -5.171 3.062 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 5.744 -6.268 5.137 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 4.997 -4.777 5.462 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 4.130 -6.223 5.664 1.00 3.69 H new ATOM 906 N TRP A 57 2.693 -4.056 -1.726 1.00 1.22 N ATOM 907 CA TRP A 57 3.569 -3.605 -2.799 1.00 1.16 C ATOM 908 C TRP A 57 2.853 -2.576 -3.669 1.00 1.02 C ATOM 909 O TRP A 57 3.480 -1.677 -4.230 1.00 0.98 O ATOM 910 CB TRP A 57 4.049 -4.780 -3.663 1.00 1.22 C ATOM 911 CG TRP A 57 2.889 -5.497 -4.281 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.190 -6.497 -3.695 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.296 -5.302 -5.598 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.205 -6.924 -4.566 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.229 -6.217 -5.752 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.577 -4.425 -6.662 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.468 -6.263 -6.920 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.813 -4.469 -7.840 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.761 -5.387 -7.968 1.00 1.20 C ATOM 0 H TRP A 57 2.323 -5.000 -1.842 1.00 1.22 H new ATOM 0 HA TRP A 57 4.444 -3.143 -2.342 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.714 -4.414 -4.445 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.627 -5.474 -3.052 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.372 -6.896 -2.708 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.541 -7.670 -4.358 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.385 -3.714 -6.572 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.342 -6.971 -7.014 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.037 -3.792 -8.651 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.177 -5.417 -8.876 1.00 1.20 H new ATOM 930 N VAL A 58 1.530 -2.703 -3.762 1.00 0.97 N ATOM 931 CA VAL A 58 0.746 -1.758 -4.551 1.00 0.87 C ATOM 932 C VAL A 58 0.679 -0.422 -3.818 1.00 0.89 C ATOM 933 O VAL A 58 0.772 0.642 -4.427 1.00 0.88 O ATOM 934 CB VAL A 58 -0.678 -2.285 -4.783 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.473 -1.281 -5.632 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.613 -3.628 -5.516 1.00 0.93 C ATOM 0 H VAL A 58 0.987 -3.438 -3.309 1.00 0.97 H new ATOM 0 HA VAL A 58 1.229 -1.630 -5.520 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.172 -2.416 -3.820 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.482 -1.660 -5.793 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.523 -0.324 -5.112 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.978 -1.146 -6.594 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.624 -4.002 -5.681 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.115 -3.495 -6.476 1.00 0.93 H new ATOM 0 HG23 VAL A 58 -0.055 -4.345 -4.914 1.00 0.93 H new ATOM 946 N GLN A 59 0.518 -0.493 -2.500 1.00 0.99 N ATOM 947 CA GLN A 59 0.445 0.719 -1.693 1.00 1.08 C ATOM 948 C GLN A 59 1.791 1.423 -1.707 1.00 1.13 C ATOM 949 O GLN A 59 1.872 2.647 -1.819 1.00 1.21 O ATOM 950 CB GLN A 59 0.057 0.391 -0.249 1.00 1.22 C ATOM 951 CG GLN A 59 -0.416 1.665 0.454 1.00 1.67 C ATOM 952 CD GLN A 59 -1.236 1.292 1.684 1.00 2.01 C ATOM 953 OE1 GLN A 59 -2.433 1.021 1.582 1.00 2.67 O ATOM 954 NE2 GLN A 59 -0.659 1.261 2.854 1.00 2.31 N ATOM 0 H GLN A 59 0.437 -1.364 -1.975 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.319 1.370 -2.119 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.733 -0.360 -0.235 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.910 -0.034 0.280 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.441 2.272 0.746 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.016 2.268 -0.227 1.00 1.67 H new ATOM 0 HE21 GLN A 59 0.332 1.485 2.940 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -1.199 1.013 3.683 1.00 2.31 H new ATOM 963 N ASP A 60 2.851 0.634 -1.615 1.00 1.13 N ATOM 964 CA ASP A 60 4.194 1.187 -1.649 1.00 1.20 C ATOM 965 C ASP A 60 4.512 1.644 -3.069 1.00 1.12 C ATOM 966 O ASP A 60 5.220 2.628 -3.282 1.00 1.20 O ATOM 967 CB ASP A 60 5.223 0.140 -1.208 1.00 1.26 C ATOM 968 CG ASP A 60 6.299 0.802 -0.353 1.00 1.41 C ATOM 969 OD1 ASP A 60 5.953 1.344 0.683 1.00 1.87 O ATOM 970 OD2 ASP A 60 7.453 0.758 -0.748 1.00 1.75 O ATOM 0 H ASP A 60 2.808 -0.380 -1.517 1.00 1.13 H new ATOM 0 HA ASP A 60 4.243 2.033 -0.963 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.731 -0.651 -0.642 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.677 -0.328 -2.082 1.00 1.26 H new ATOM 975 N SER A 61 3.965 0.912 -4.041 1.00 1.01 N ATOM 976 CA SER A 61 4.175 1.236 -5.444 1.00 0.96 C ATOM 977 C SER A 61 3.480 2.545 -5.800 1.00 0.98 C ATOM 978 O SER A 61 4.093 3.457 -6.354 1.00 1.05 O ATOM 979 CB SER A 61 3.630 0.122 -6.338 1.00 0.90 C ATOM 980 OG SER A 61 4.633 -0.868 -6.520 1.00 0.96 O ATOM 0 H SER A 61 3.376 0.095 -3.879 1.00 1.01 H new ATOM 0 HA SER A 61 5.248 1.340 -5.607 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.743 -0.322 -5.886 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.326 0.530 -7.302 1.00 0.90 H new ATOM 0 HG SER A 61 4.595 -1.512 -5.782 1.00 0.96 H new ATOM 986 N MET A 62 2.191 2.629 -5.478 1.00 0.97 N ATOM 987 CA MET A 62 1.431 3.840 -5.777 1.00 1.03 C ATOM 988 C MET A 62 1.973 5.017 -4.972 1.00 1.17 C ATOM 989 O MET A 62 1.994 6.151 -5.448 1.00 1.25 O ATOM 990 CB MET A 62 -0.059 3.648 -5.469 1.00 1.03 C ATOM 991 CG MET A 62 -0.246 3.259 -4.000 1.00 1.58 C ATOM 992 SD MET A 62 -0.511 4.748 -3.003 1.00 1.92 S ATOM 993 CE MET A 62 -2.282 4.518 -2.717 1.00 1.85 C ATOM 0 H MET A 62 1.660 1.889 -5.019 1.00 0.97 H new ATOM 0 HA MET A 62 1.540 4.048 -6.841 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.604 4.568 -5.682 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.475 2.874 -6.114 1.00 1.03 H new ATOM 0 HG2 MET A 62 -1.097 2.585 -3.898 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.632 2.721 -3.642 1.00 1.58 H new ATOM 0 HE1 MET A 62 -2.662 5.340 -2.110 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.806 4.500 -3.673 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.447 3.575 -2.196 1.00 1.85 H new ATOM 1003 N LYS A 63 2.424 4.733 -3.752 1.00 1.24 N ATOM 1004 CA LYS A 63 2.979 5.780 -2.902 1.00 1.40 C ATOM 1005 C LYS A 63 4.337 6.209 -3.442 1.00 1.44 C ATOM 1006 O LYS A 63 4.696 7.386 -3.413 1.00 1.58 O ATOM 1007 CB LYS A 63 3.144 5.280 -1.465 1.00 1.47 C ATOM 1008 CG LYS A 63 3.390 6.470 -0.536 1.00 1.72 C ATOM 1009 CD LYS A 63 3.561 5.970 0.900 1.00 1.92 C ATOM 1010 CE LYS A 63 2.190 5.844 1.565 1.00 2.24 C ATOM 1011 NZ LYS A 63 2.319 6.111 3.026 1.00 2.73 N ATOM 0 H LYS A 63 2.416 3.802 -3.336 1.00 1.24 H new ATOM 0 HA LYS A 63 2.292 6.627 -2.904 1.00 1.40 H new ATOM 0 HB2 LYS A 63 2.251 4.739 -1.152 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.978 4.580 -1.406 1.00 1.47 H new ATOM 0 HG2 LYS A 63 4.281 7.013 -0.852 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.554 7.168 -0.592 1.00 1.72 H new ATOM 0 HD2 LYS A 63 4.068 5.005 0.902 1.00 1.92 H new ATOM 0 HD3 LYS A 63 4.188 6.660 1.464 1.00 1.92 H new ATOM 0 HE2 LYS A 63 1.490 6.549 1.116 1.00 2.24 H new ATOM 0 HE3 LYS A 63 1.785 4.845 1.401 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 1.386 6.025 3.478 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 2.973 5.422 3.448 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 2.687 7.073 3.172 1.00 2.73 H new ATOM 1025 N TYR A 64 5.080 5.231 -3.949 1.00 1.34 N ATOM 1026 CA TYR A 64 6.397 5.492 -4.515 1.00 1.39 C ATOM 1027 C TYR A 64 6.256 6.371 -5.757 1.00 1.43 C ATOM 1028 O TYR A 64 6.910 7.407 -5.882 1.00 1.56 O ATOM 1029 CB TYR A 64 7.076 4.157 -4.878 1.00 1.30 C ATOM 1030 CG TYR A 64 8.371 4.389 -5.631 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.446 5.034 -5.009 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.486 3.956 -6.957 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.637 5.244 -5.715 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.674 4.166 -7.662 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.752 4.810 -7.041 1.00 1.48 C ATOM 1036 OH TYR A 64 11.926 5.018 -7.736 1.00 1.57 O ATOM 0 H TYR A 64 4.793 4.253 -3.979 1.00 1.34 H new ATOM 0 HA TYR A 64 7.013 6.014 -3.783 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.277 3.589 -3.970 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.401 3.556 -5.487 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.357 5.369 -3.986 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.655 3.459 -7.436 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.468 5.741 -5.236 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.761 3.832 -8.685 1.00 1.59 H new ATOM 0 HH TYR A 64 11.838 4.655 -8.642 1.00 1.57 H new ATOM 1046 N LEU A 65 5.394 5.943 -6.668 1.00 1.34 N ATOM 1047 CA LEU A 65 5.167 6.692 -7.896 1.00 1.41 C ATOM 1048 C LEU A 65 4.555 8.046 -7.577 1.00 1.53 C ATOM 1049 O LEU A 65 4.919 9.066 -8.162 1.00 1.67 O ATOM 1050 CB LEU A 65 4.235 5.918 -8.825 1.00 1.32 C ATOM 1051 CG LEU A 65 5.013 4.761 -9.447 1.00 1.27 C ATOM 1052 CD1 LEU A 65 4.054 3.846 -10.205 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.057 5.323 -10.410 1.00 1.41 C ATOM 0 H LEU A 65 4.844 5.088 -6.582 1.00 1.34 H new ATOM 0 HA LEU A 65 6.126 6.838 -8.393 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.376 5.541 -8.270 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.847 6.575 -9.604 1.00 1.32 H new ATOM 0 HG LEU A 65 5.508 4.187 -8.663 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.612 3.021 -10.648 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.307 3.451 -9.516 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.557 4.412 -10.993 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.617 4.503 -10.859 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.559 5.894 -11.194 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.741 5.974 -9.866 1.00 1.41 H new ATOM 1065 N ASP A 66 3.628 8.044 -6.628 1.00 1.50 N ATOM 1066 CA ASP A 66 2.971 9.281 -6.213 1.00 1.63 C ATOM 1067 C ASP A 66 4.006 10.263 -5.672 1.00 1.79 C ATOM 1068 O ASP A 66 3.887 11.476 -5.844 1.00 1.95 O ATOM 1069 CB ASP A 66 1.933 9.004 -5.124 1.00 1.59 C ATOM 1070 CG ASP A 66 0.592 8.673 -5.771 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.163 9.435 -6.621 1.00 1.79 O ATOM 1072 OD2 ASP A 66 0.014 7.663 -5.404 1.00 1.88 O ATOM 0 H ASP A 66 3.315 7.209 -6.134 1.00 1.50 H new ATOM 0 HA ASP A 66 2.471 9.708 -7.083 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.261 8.175 -4.497 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.831 9.874 -4.475 1.00 1.59 H new ATOM 1077 N GLN A 67 5.030 9.715 -5.019 1.00 1.77 N ATOM 1078 CA GLN A 67 6.092 10.538 -4.457 1.00 1.93 C ATOM 1079 C GLN A 67 7.233 10.743 -5.459 1.00 1.94 C ATOM 1080 O GLN A 67 8.325 11.173 -5.086 1.00 1.94 O ATOM 1081 CB GLN A 67 6.658 9.883 -3.197 1.00 1.99 C ATOM 1082 CG GLN A 67 7.196 10.963 -2.256 1.00 2.39 C ATOM 1083 CD GLN A 67 6.975 10.536 -0.809 1.00 2.65 C ATOM 1084 OE1 GLN A 67 5.868 10.150 -0.432 1.00 3.11 O ATOM 1085 NE2 GLN A 67 7.972 10.580 0.031 1.00 3.00 N ATOM 0 H GLN A 67 5.144 8.713 -4.868 1.00 1.77 H new ATOM 0 HA GLN A 67 5.657 11.507 -4.214 1.00 1.93 H new ATOM 0 HB2 GLN A 67 5.883 9.303 -2.696 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.454 9.188 -3.462 1.00 1.99 H new ATOM 0 HG2 GLN A 67 8.258 11.124 -2.440 1.00 2.39 H new ATOM 0 HG3 GLN A 67 6.692 11.910 -2.447 1.00 2.39 H new ATOM 0 HE21 GLN A 67 8.889 10.900 -0.282 1.00 3.00 H new ATOM 0 HE22 GLN A 67 7.835 10.295 1.001 1.00 3.00 H new