USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=10 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= -0.0203 K(o=-0.02,f=-1.4) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -4:sc= 0.931 USER MOD Single : A 30 THR OG1 : rot -33:sc= -0.641 USER MOD Single : A 31 SER OG : rot 180:sc= 0.169 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.706 X(o=-0.71,f=-0.93) USER MOD Single : A 61 SER OG : rot 85:sc= 0.376 USER MOD Single : A 62 MET CE :methyl -168:sc= 0 (180deg=-0.29) USER MOD Single : A 63 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.0482) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -10.122 -4.235 -14.464 1.00 1.73 N ATOM 114 CA CYS A 10 -9.036 -5.193 -14.263 1.00 1.73 C ATOM 115 C CYS A 10 -9.590 -6.612 -14.168 1.00 1.76 C ATOM 116 O CYS A 10 -9.344 -7.449 -15.036 1.00 2.04 O ATOM 117 CB CYS A 10 -8.264 -4.871 -12.978 1.00 1.70 C ATOM 118 SG CYS A 10 -6.855 -3.799 -13.363 1.00 2.06 S ATOM 0 HA CYS A 10 -8.362 -5.121 -15.117 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.922 -4.380 -12.261 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.915 -5.792 -12.511 1.00 1.70 H new ATOM 123 N PHE A 11 -10.340 -6.872 -13.099 1.00 1.84 N ATOM 124 CA PHE A 11 -10.927 -8.195 -12.892 1.00 1.87 C ATOM 125 C PHE A 11 -9.837 -9.258 -12.793 1.00 1.89 C ATOM 126 O PHE A 11 -10.038 -10.411 -13.177 1.00 2.03 O ATOM 127 CB PHE A 11 -11.868 -8.554 -14.044 1.00 2.02 C ATOM 128 CG PHE A 11 -13.041 -7.604 -14.054 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.845 -7.471 -12.916 1.00 2.39 C ATOM 130 CD2 PHE A 11 -13.325 -6.857 -15.204 1.00 2.35 C ATOM 131 CE1 PHE A 11 -14.934 -6.592 -12.928 1.00 2.43 C ATOM 132 CE2 PHE A 11 -14.414 -5.977 -15.215 1.00 2.43 C ATOM 133 CZ PHE A 11 -15.218 -5.845 -14.078 1.00 2.16 C ATOM 0 H PHE A 11 -10.554 -6.192 -12.369 1.00 1.84 H new ATOM 0 HA PHE A 11 -11.490 -8.165 -11.959 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -11.335 -8.499 -14.993 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -12.219 -9.580 -13.934 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.625 -8.046 -12.029 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -12.704 -6.960 -16.082 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -15.555 -6.490 -12.051 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.633 -5.400 -16.101 1.00 2.43 H new ATOM 0 HZ PHE A 11 -16.058 -5.167 -14.087 1.00 2.16 H new ATOM 143 N ASN A 12 -8.678 -8.859 -12.273 1.00 1.97 N ATOM 144 CA ASN A 12 -7.560 -9.789 -12.128 1.00 2.02 C ATOM 145 C ASN A 12 -6.371 -9.097 -11.467 1.00 1.88 C ATOM 146 O ASN A 12 -5.451 -8.632 -12.141 1.00 1.90 O ATOM 147 CB ASN A 12 -7.128 -10.326 -13.494 1.00 2.19 C ATOM 148 CG ASN A 12 -6.494 -11.702 -13.323 1.00 2.61 C ATOM 149 OD1 ASN A 12 -5.641 -11.897 -12.456 1.00 3.12 O ATOM 150 ND2 ASN A 12 -6.865 -12.679 -14.105 1.00 3.11 N ATOM 0 H ASN A 12 -8.489 -7.910 -11.949 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.892 -10.617 -11.502 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.989 -10.391 -14.160 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -6.417 -9.642 -13.957 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -6.449 -13.604 -13.998 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -7.571 -12.517 -14.823 1.00 3.11 H new ATOM 157 N LEU A 13 -6.400 -9.037 -10.139 1.00 1.77 N ATOM 158 CA LEU A 13 -5.318 -8.401 -9.392 1.00 1.64 C ATOM 159 C LEU A 13 -4.021 -9.184 -9.567 1.00 1.72 C ATOM 160 O LEU A 13 -4.031 -10.353 -9.955 1.00 1.94 O ATOM 161 CB LEU A 13 -5.666 -8.335 -7.905 1.00 1.56 C ATOM 162 CG LEU A 13 -6.968 -7.554 -7.726 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.518 -7.801 -6.321 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.696 -6.060 -7.912 1.00 1.39 C ATOM 0 H LEU A 13 -7.151 -9.416 -9.563 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.186 -7.390 -9.779 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.773 -9.341 -7.500 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.860 -7.853 -7.352 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.697 -7.885 -8.466 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.447 -7.245 -6.191 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.711 -8.866 -6.188 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -6.789 -7.469 -5.581 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.624 -5.503 -7.785 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -5.968 -5.728 -7.172 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.302 -5.884 -8.913 1.00 1.39 H new ATOM 176 N ALA A 14 -2.902 -8.525 -9.278 1.00 1.59 N ATOM 177 CA ALA A 14 -1.597 -9.168 -9.409 1.00 1.66 C ATOM 178 C ALA A 14 -1.090 -9.632 -8.049 1.00 1.65 C ATOM 179 O ALA A 14 -1.277 -8.957 -7.036 1.00 1.57 O ATOM 180 CB ALA A 14 -0.581 -8.196 -10.015 1.00 1.59 C ATOM 0 H ALA A 14 -2.871 -7.558 -8.955 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.712 -10.031 -10.065 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.386 -8.690 -10.106 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.922 -7.881 -11.001 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.483 -7.323 -9.370 1.00 1.59 H new ATOM 186 N ASN A 15 -0.439 -10.792 -8.037 1.00 1.79 N ATOM 187 CA ASN A 15 0.098 -11.341 -6.797 1.00 1.82 C ATOM 188 C ASN A 15 1.592 -11.057 -6.697 1.00 1.80 C ATOM 189 O ASN A 15 2.124 -10.811 -5.615 1.00 1.76 O ATOM 190 CB ASN A 15 -0.127 -12.853 -6.735 1.00 2.04 C ATOM 191 CG ASN A 15 -1.508 -13.140 -6.154 1.00 2.36 C ATOM 192 OD1 ASN A 15 -1.632 -13.518 -4.989 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.564 -12.980 -6.903 1.00 2.78 N ATOM 0 H ASN A 15 -0.272 -11.365 -8.864 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.422 -10.865 -5.965 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.044 -13.285 -7.732 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.642 -13.321 -6.120 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -3.492 -13.168 -6.523 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -2.462 -12.667 -7.868 1.00 2.78 H new ATOM 200 N ARG A 16 2.263 -11.089 -7.846 1.00 1.88 N ATOM 201 CA ARG A 16 3.699 -10.828 -7.886 1.00 1.89 C ATOM 202 C ARG A 16 3.961 -9.329 -7.799 1.00 1.70 C ATOM 203 O ARG A 16 3.616 -8.570 -8.706 1.00 1.66 O ATOM 204 CB ARG A 16 4.307 -11.368 -9.182 1.00 2.03 C ATOM 205 CG ARG A 16 4.217 -12.895 -9.191 1.00 2.27 C ATOM 206 CD ARG A 16 5.069 -13.451 -10.334 1.00 2.52 C ATOM 207 NE ARG A 16 5.142 -14.912 -10.261 1.00 3.05 N ATOM 208 CZ ARG A 16 5.908 -15.543 -9.359 1.00 3.51 C ATOM 209 NH1 ARG A 16 6.631 -14.874 -8.493 1.00 3.65 N ATOM 210 NH2 ARG A 16 5.934 -16.848 -9.342 1.00 4.27 N ATOM 0 H ARG A 16 1.841 -11.291 -8.752 1.00 1.88 H new ATOM 0 HA ARG A 16 4.160 -11.331 -7.036 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.779 -10.957 -10.043 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.347 -11.054 -9.266 1.00 2.03 H new ATOM 0 HG2 ARG A 16 4.562 -13.296 -8.238 1.00 2.27 H new ATOM 0 HG3 ARG A 16 3.180 -13.208 -9.311 1.00 2.27 H new ATOM 0 HD2 ARG A 16 4.643 -13.150 -11.291 1.00 2.52 H new ATOM 0 HD3 ARG A 16 6.073 -13.029 -10.285 1.00 2.52 H new ATOM 0 HE ARG A 16 4.593 -15.467 -10.917 1.00 3.05 H new ATOM 0 HH11 ARG A 16 6.617 -13.854 -8.497 1.00 3.65 H new ATOM 0 HH12 ARG A 16 7.207 -15.374 -7.815 1.00 3.65 H new ATOM 0 HH21 ARG A 16 5.375 -17.378 -10.011 1.00 4.27 H new ATOM 0 HH22 ARG A 16 6.513 -17.338 -8.660 1.00 4.27 H new ATOM 224 N LYS A 17 4.572 -8.908 -6.696 1.00 1.67 N ATOM 225 CA LYS A 17 4.872 -7.491 -6.494 1.00 1.53 C ATOM 226 C LYS A 17 5.781 -6.967 -7.604 1.00 1.51 C ATOM 227 O LYS A 17 6.737 -7.627 -8.011 1.00 1.61 O ATOM 228 CB LYS A 17 5.554 -7.270 -5.141 1.00 1.59 C ATOM 229 CG LYS A 17 6.816 -8.131 -5.049 1.00 1.98 C ATOM 230 CD LYS A 17 7.533 -7.842 -3.728 1.00 2.07 C ATOM 231 CE LYS A 17 8.582 -6.749 -3.945 1.00 2.71 C ATOM 232 NZ LYS A 17 8.784 -5.995 -2.676 1.00 3.18 N ATOM 0 H LYS A 17 4.867 -9.519 -5.934 1.00 1.67 H new ATOM 0 HA LYS A 17 3.928 -6.947 -6.515 1.00 1.53 H new ATOM 0 HB2 LYS A 17 5.811 -6.218 -5.021 1.00 1.59 H new ATOM 0 HB3 LYS A 17 4.869 -7.525 -4.332 1.00 1.59 H new ATOM 0 HG2 LYS A 17 6.554 -9.187 -5.110 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.477 -7.918 -5.889 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.813 -7.525 -2.973 1.00 2.07 H new ATOM 0 HD3 LYS A 17 8.009 -8.749 -3.354 1.00 2.07 H new ATOM 0 HE2 LYS A 17 9.523 -7.193 -4.271 1.00 2.71 H new ATOM 0 HE3 LYS A 17 8.259 -6.072 -4.735 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 9.497 -5.252 -2.823 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.886 -5.560 -2.384 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 9.111 -6.646 -1.934 1.00 3.18 H new ATOM 246 N ILE A 18 5.465 -5.769 -8.085 1.00 1.40 N ATOM 247 CA ILE A 18 6.250 -5.147 -9.149 1.00 1.41 C ATOM 248 C ILE A 18 7.383 -4.309 -8.540 1.00 1.34 C ATOM 249 O ILE A 18 7.177 -3.635 -7.530 1.00 1.25 O ATOM 250 CB ILE A 18 5.349 -4.247 -10.002 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.170 -5.069 -10.528 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.138 -3.680 -11.183 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.100 -4.131 -11.087 1.00 1.39 C ATOM 0 H ILE A 18 4.676 -5.211 -7.758 1.00 1.40 H new ATOM 0 HA ILE A 18 6.678 -5.929 -9.777 1.00 1.41 H new ATOM 0 HB ILE A 18 4.984 -3.422 -9.390 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.509 -5.754 -11.305 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.752 -5.678 -9.726 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.488 -3.042 -11.782 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.979 -3.094 -10.811 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.510 -4.499 -11.799 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.261 -4.718 -11.461 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.753 -3.464 -10.298 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.522 -3.542 -11.901 1.00 1.39 H new ATOM 265 N PRO A 19 8.595 -4.332 -9.128 1.00 1.42 N ATOM 266 CA PRO A 19 9.725 -3.553 -8.590 1.00 1.41 C ATOM 267 C PRO A 19 9.628 -2.064 -8.911 1.00 1.34 C ATOM 268 O PRO A 19 8.934 -1.654 -9.841 1.00 1.33 O ATOM 269 CB PRO A 19 10.927 -4.187 -9.276 1.00 1.55 C ATOM 270 CG PRO A 19 10.415 -4.853 -10.544 1.00 1.63 C ATOM 271 CD PRO A 19 8.919 -5.115 -10.347 1.00 1.56 C ATOM 0 HA PRO A 19 9.768 -3.586 -7.501 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.678 -3.433 -9.513 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.403 -4.917 -8.622 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.582 -4.212 -11.410 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.947 -5.786 -10.730 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.336 -4.783 -11.206 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.711 -6.176 -10.211 1.00 1.56 H new ATOM 279 N LEU A 20 10.324 -1.264 -8.112 1.00 1.32 N ATOM 280 CA LEU A 20 10.314 0.185 -8.290 1.00 1.31 C ATOM 281 C LEU A 20 11.265 0.610 -9.405 1.00 1.40 C ATOM 282 O LEU A 20 10.937 1.466 -10.227 1.00 1.43 O ATOM 283 CB LEU A 20 10.728 0.879 -6.991 1.00 1.31 C ATOM 284 CG LEU A 20 9.840 0.391 -5.845 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.443 0.831 -4.510 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.437 0.987 -5.993 1.00 1.19 C ATOM 0 H LEU A 20 10.901 -1.591 -7.337 1.00 1.32 H new ATOM 0 HA LEU A 20 9.300 0.478 -8.561 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.774 0.666 -6.770 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.638 1.960 -7.099 1.00 1.31 H new ATOM 0 HG LEU A 20 9.776 -0.697 -5.875 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.811 0.484 -3.693 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.441 0.405 -4.403 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.508 1.919 -4.481 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.806 0.638 -5.176 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.499 2.075 -5.965 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.007 0.673 -6.944 1.00 1.19 H new ATOM 298 N GLN A 21 12.450 0.011 -9.417 1.00 1.48 N ATOM 299 CA GLN A 21 13.453 0.341 -10.428 1.00 1.59 C ATOM 300 C GLN A 21 12.922 0.078 -11.836 1.00 1.61 C ATOM 301 O GLN A 21 13.329 0.729 -12.798 1.00 1.69 O ATOM 302 CB GLN A 21 14.722 -0.487 -10.213 1.00 1.68 C ATOM 303 CG GLN A 21 15.868 0.113 -11.029 1.00 1.78 C ATOM 304 CD GLN A 21 17.202 -0.350 -10.451 1.00 1.91 C ATOM 305 OE1 GLN A 21 18.032 0.469 -10.055 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.459 -1.627 -10.376 1.00 2.28 N ATOM 0 H GLN A 21 12.740 -0.700 -8.746 1.00 1.48 H new ATOM 0 HA GLN A 21 13.684 1.401 -10.327 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.984 -0.502 -9.155 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.550 -1.520 -10.514 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.785 -0.194 -12.072 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.810 1.201 -11.011 1.00 1.78 H new ATOM 0 HE21 GLN A 21 16.772 -2.306 -10.704 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.347 -1.947 -9.989 1.00 2.28 H new ATOM 315 N ARG A 22 12.012 -0.884 -11.946 1.00 1.58 N ATOM 316 CA ARG A 22 11.433 -1.227 -13.242 1.00 1.64 C ATOM 317 C ARG A 22 10.108 -0.493 -13.480 1.00 1.57 C ATOM 318 O ARG A 22 9.558 -0.537 -14.581 1.00 1.65 O ATOM 319 CB ARG A 22 11.183 -2.732 -13.312 1.00 1.67 C ATOM 320 CG ARG A 22 11.324 -3.214 -14.760 1.00 1.81 C ATOM 321 CD ARG A 22 11.987 -4.593 -14.779 1.00 2.19 C ATOM 322 NE ARG A 22 12.840 -4.739 -15.960 1.00 2.69 N ATOM 323 CZ ARG A 22 13.382 -5.917 -16.306 1.00 3.31 C ATOM 324 NH1 ARG A 22 13.170 -6.998 -15.597 1.00 3.61 N ATOM 325 NH2 ARG A 22 14.134 -5.986 -17.371 1.00 4.07 N ATOM 0 H ARG A 22 11.662 -1.436 -11.163 1.00 1.58 H new ATOM 0 HA ARG A 22 12.141 -0.922 -14.012 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.892 -3.258 -12.673 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.185 -2.962 -12.938 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.344 -3.264 -15.235 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.920 -2.505 -15.334 1.00 1.81 H new ATOM 0 HD2 ARG A 22 12.581 -4.729 -13.876 1.00 2.19 H new ATOM 0 HD3 ARG A 22 11.223 -5.370 -14.778 1.00 2.19 H new ATOM 0 HE ARG A 22 13.028 -3.920 -16.538 1.00 2.69 H new ATOM 0 HH11 ARG A 22 12.583 -6.955 -14.764 1.00 3.61 H new ATOM 0 HH12 ARG A 22 13.592 -7.883 -15.878 1.00 3.61 H new ATOM 0 HH21 ARG A 22 14.304 -5.150 -17.930 1.00 4.07 H new ATOM 0 HH22 ARG A 22 14.551 -6.876 -17.644 1.00 4.07 H new ATOM 339 N LEU A 23 9.591 0.172 -12.445 1.00 1.46 N ATOM 340 CA LEU A 23 8.327 0.893 -12.574 1.00 1.41 C ATOM 341 C LEU A 23 8.519 2.211 -13.318 1.00 1.51 C ATOM 342 O LEU A 23 9.556 2.864 -13.206 1.00 1.58 O ATOM 343 CB LEU A 23 7.732 1.182 -11.189 1.00 1.30 C ATOM 344 CG LEU A 23 6.635 0.162 -10.876 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.256 0.255 -9.394 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.403 0.455 -11.743 1.00 1.22 C ATOM 0 H LEU A 23 10.022 0.225 -11.522 1.00 1.46 H new ATOM 0 HA LEU A 23 7.645 0.261 -13.143 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.513 1.135 -10.430 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.322 2.191 -11.162 1.00 1.30 H new ATOM 0 HG LEU A 23 6.999 -0.842 -11.092 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.475 -0.472 -9.172 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.132 0.045 -8.781 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.891 1.258 -9.174 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.621 -0.271 -11.521 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.038 1.459 -11.528 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.674 0.385 -12.796 1.00 1.22 H new ATOM 358 N GLU A 24 7.491 2.592 -14.072 1.00 1.55 N ATOM 359 CA GLU A 24 7.528 3.836 -14.834 1.00 1.66 C ATOM 360 C GLU A 24 6.419 4.778 -14.365 1.00 1.63 C ATOM 361 O GLU A 24 6.623 5.986 -14.240 1.00 1.71 O ATOM 362 CB GLU A 24 7.346 3.556 -16.327 1.00 1.79 C ATOM 363 CG GLU A 24 7.665 4.820 -17.127 1.00 2.10 C ATOM 364 CD GLU A 24 7.578 4.513 -18.618 1.00 2.48 C ATOM 365 OE1 GLU A 24 8.487 3.878 -19.126 1.00 3.03 O ATOM 366 OE2 GLU A 24 6.604 4.919 -19.230 1.00 2.89 O ATOM 0 H GLU A 24 6.626 2.060 -14.171 1.00 1.55 H new ATOM 0 HA GLU A 24 8.499 4.304 -14.670 1.00 1.66 H new ATOM 0 HB2 GLU A 24 8.001 2.742 -16.637 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.323 3.236 -16.526 1.00 1.79 H new ATOM 0 HG2 GLU A 24 6.965 5.614 -16.867 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.663 5.180 -16.876 1.00 2.10 H new ATOM 373 N SER A 25 5.244 4.208 -14.107 1.00 1.54 N ATOM 374 CA SER A 25 4.101 4.998 -13.652 1.00 1.52 C ATOM 375 C SER A 25 2.901 4.088 -13.404 1.00 1.41 C ATOM 376 O SER A 25 2.845 2.966 -13.907 1.00 1.40 O ATOM 377 CB SER A 25 3.723 6.048 -14.695 1.00 1.67 C ATOM 378 OG SER A 25 2.936 7.060 -14.080 1.00 2.07 O ATOM 0 H SER A 25 5.058 3.210 -14.204 1.00 1.54 H new ATOM 0 HA SER A 25 4.382 5.499 -12.725 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.622 6.485 -15.130 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.167 5.584 -15.510 1.00 1.67 H new ATOM 0 HG SER A 25 2.693 7.736 -14.747 1.00 2.07 H new ATOM 384 N TYR A 26 1.939 4.579 -12.624 1.00 1.39 N ATOM 385 CA TYR A 26 0.748 3.786 -12.323 1.00 1.30 C ATOM 386 C TYR A 26 -0.523 4.551 -12.712 1.00 1.36 C ATOM 387 O TYR A 26 -0.512 5.774 -12.853 1.00 1.44 O ATOM 388 CB TYR A 26 0.729 3.385 -10.829 1.00 1.15 C ATOM 389 CG TYR A 26 0.185 4.493 -9.943 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.011 5.554 -9.557 1.00 1.57 C ATOM 391 CD2 TYR A 26 -1.145 4.449 -9.508 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.511 6.569 -8.736 1.00 1.62 C ATOM 393 CE2 TYR A 26 -1.646 5.466 -8.687 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.819 6.525 -8.300 1.00 1.19 C ATOM 395 OH TYR A 26 -1.313 7.527 -7.489 1.00 1.28 O ATOM 0 H TYR A 26 1.958 5.505 -12.196 1.00 1.39 H new ATOM 0 HA TYR A 26 0.779 2.871 -12.915 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.120 2.490 -10.703 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.740 3.131 -10.510 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.037 5.589 -9.894 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.784 3.631 -9.806 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.150 7.387 -8.438 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -2.672 5.433 -8.352 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.590 8.148 -7.259 1.00 1.28 H new ATOM 405 N ARG A 27 -1.615 3.810 -12.885 1.00 1.34 N ATOM 406 CA ARG A 27 -2.887 4.423 -13.259 1.00 1.42 C ATOM 407 C ARG A 27 -4.024 3.851 -12.419 1.00 1.32 C ATOM 408 O ARG A 27 -4.490 2.737 -12.654 1.00 1.29 O ATOM 409 CB ARG A 27 -3.186 4.174 -14.740 1.00 1.57 C ATOM 410 CG ARG A 27 -4.356 5.054 -15.180 1.00 1.91 C ATOM 411 CD ARG A 27 -3.859 6.479 -15.428 1.00 2.15 C ATOM 412 NE ARG A 27 -3.479 6.657 -16.831 1.00 2.51 N ATOM 413 CZ ARG A 27 -4.390 6.841 -17.799 1.00 2.96 C ATOM 414 NH1 ARG A 27 -5.673 6.869 -17.530 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.991 6.994 -19.033 1.00 3.60 N ATOM 0 H ARG A 27 -1.646 2.797 -12.774 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.809 5.495 -13.079 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.305 4.395 -15.342 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.427 3.123 -14.901 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -4.806 4.652 -16.088 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -5.131 5.056 -14.414 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -4.639 7.193 -15.164 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -3.004 6.689 -14.785 1.00 2.15 H new ATOM 0 HE ARG A 27 -2.490 6.641 -17.080 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -5.995 6.750 -16.570 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -6.349 7.010 -18.281 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -2.995 6.973 -19.253 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -4.675 7.134 -19.776 1.00 3.60 H new ATOM 429 N ARG A 28 -4.467 4.631 -11.436 1.00 1.31 N ATOM 430 CA ARG A 28 -5.553 4.197 -10.563 1.00 1.25 C ATOM 431 C ARG A 28 -6.900 4.434 -11.238 1.00 1.35 C ATOM 432 O ARG A 28 -7.084 5.406 -11.969 1.00 1.48 O ATOM 433 CB ARG A 28 -5.510 4.960 -9.235 1.00 1.26 C ATOM 434 CG ARG A 28 -6.570 4.409 -8.271 1.00 1.25 C ATOM 435 CD ARG A 28 -7.700 5.428 -8.103 1.00 1.52 C ATOM 436 NE ARG A 28 -7.178 6.700 -7.596 1.00 1.69 N ATOM 437 CZ ARG A 28 -7.925 7.811 -7.555 1.00 2.01 C ATOM 438 NH1 ARG A 28 -9.169 7.813 -7.975 1.00 2.51 N ATOM 439 NH2 ARG A 28 -7.407 8.915 -7.090 1.00 2.49 N ATOM 0 H ARG A 28 -4.095 5.557 -11.226 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.429 3.132 -10.368 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.520 4.870 -8.788 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.685 6.021 -9.411 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -6.969 3.470 -8.654 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.117 4.192 -7.304 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -8.197 5.588 -9.060 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -8.450 5.037 -7.416 1.00 1.52 H new ATOM 0 HE ARG A 28 -6.215 6.741 -7.264 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -9.585 6.957 -8.342 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -9.720 8.671 -7.934 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -6.441 8.927 -6.762 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -7.968 9.766 -7.055 1.00 2.49 H new ATOM 453 N ILE A 29 -7.838 3.527 -10.984 1.00 1.33 N ATOM 454 CA ILE A 29 -9.168 3.634 -11.573 1.00 1.45 C ATOM 455 C ILE A 29 -10.228 3.765 -10.481 1.00 1.43 C ATOM 456 O ILE A 29 -10.178 3.078 -9.461 1.00 1.36 O ATOM 457 CB ILE A 29 -9.475 2.397 -12.420 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.342 2.167 -13.423 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.785 2.609 -13.178 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.445 0.750 -13.993 1.00 1.70 C ATOM 0 H ILE A 29 -7.704 2.716 -10.380 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.187 4.523 -12.204 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.566 1.528 -11.768 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.400 2.899 -14.228 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.377 2.305 -12.936 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.003 1.728 -13.781 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.595 2.771 -12.467 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.693 3.479 -13.828 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.638 0.586 -14.707 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.365 0.025 -13.183 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.405 0.629 -14.495 1.00 1.70 H new ATOM 472 N THR A 30 -11.190 4.653 -10.714 1.00 1.59 N ATOM 473 CA THR A 30 -12.267 4.870 -9.751 1.00 1.64 C ATOM 474 C THR A 30 -13.426 5.614 -10.408 1.00 1.87 C ATOM 475 O THR A 30 -14.131 6.390 -9.762 1.00 2.31 O ATOM 476 CB THR A 30 -11.765 5.682 -8.555 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.567 5.099 -8.060 1.00 2.30 O ATOM 478 CG2 THR A 30 -12.827 5.684 -7.454 1.00 2.22 C ATOM 0 H THR A 30 -11.247 5.230 -11.553 1.00 1.59 H new ATOM 0 HA THR A 30 -12.610 3.895 -9.405 1.00 1.64 H new ATOM 0 HB THR A 30 -11.569 6.708 -8.868 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.603 4.127 -8.178 1.00 2.30 H new ATOM 0 HG21 THR A 30 -12.468 6.263 -6.603 1.00 2.22 H new ATOM 0 HG22 THR A 30 -13.745 6.131 -7.835 1.00 2.22 H new ATOM 0 HG23 THR A 30 -13.026 4.660 -7.138 1.00 2.22 H new ATOM 486 N SER A 31 -13.614 5.370 -11.704 1.00 2.05 N ATOM 487 CA SER A 31 -14.688 6.020 -12.444 1.00 2.29 C ATOM 488 C SER A 31 -15.996 5.254 -12.274 1.00 2.24 C ATOM 489 O SER A 31 -16.083 4.316 -11.482 1.00 2.70 O ATOM 490 CB SER A 31 -14.343 6.092 -13.932 1.00 3.07 C ATOM 491 OG SER A 31 -15.184 7.049 -14.563 1.00 3.47 O ATOM 0 H SER A 31 -13.041 4.733 -12.257 1.00 2.05 H new ATOM 0 HA SER A 31 -14.806 7.029 -12.048 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.297 6.369 -14.062 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.474 5.114 -14.395 1.00 3.07 H new ATOM 0 HG SER A 31 -14.964 7.099 -15.517 1.00 3.47 H new ATOM 497 N GLY A 32 -17.011 5.665 -13.027 1.00 2.23 N ATOM 498 CA GLY A 32 -18.314 5.011 -12.956 1.00 2.54 C ATOM 499 C GLY A 32 -18.512 4.069 -14.138 1.00 2.44 C ATOM 500 O GLY A 32 -19.629 3.884 -14.623 1.00 2.68 O ATOM 0 H GLY A 32 -16.959 6.440 -13.688 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.396 4.453 -12.023 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.103 5.763 -12.948 1.00 2.54 H new ATOM 504 N LYS A 33 -17.414 3.473 -14.596 1.00 2.37 N ATOM 505 CA LYS A 33 -17.476 2.549 -15.724 1.00 2.49 C ATOM 506 C LYS A 33 -17.237 1.118 -15.253 1.00 2.30 C ATOM 507 O LYS A 33 -17.792 0.167 -15.804 1.00 2.48 O ATOM 508 CB LYS A 33 -16.422 2.912 -16.773 1.00 2.87 C ATOM 509 CG LYS A 33 -16.639 2.066 -18.031 1.00 3.62 C ATOM 510 CD LYS A 33 -17.502 2.842 -19.028 1.00 4.07 C ATOM 511 CE LYS A 33 -16.599 3.598 -20.004 1.00 4.74 C ATOM 512 NZ LYS A 33 -17.276 3.703 -21.327 1.00 5.35 N ATOM 0 H LYS A 33 -16.481 3.611 -14.208 1.00 2.37 H new ATOM 0 HA LYS A 33 -18.469 2.625 -16.167 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -16.489 3.972 -17.019 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -15.422 2.740 -16.374 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -15.679 1.815 -18.483 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -17.124 1.125 -17.770 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -18.152 2.157 -19.573 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -18.149 3.541 -18.498 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -16.379 4.593 -19.616 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -15.646 3.079 -20.111 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -16.662 4.217 -21.991 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -17.465 2.750 -21.697 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -18.174 4.216 -21.218 1.00 5.35 H new ATOM 526 N CYS A 34 -16.405 0.976 -14.225 1.00 2.10 N ATOM 527 CA CYS A 34 -16.098 -0.346 -13.686 1.00 1.97 C ATOM 528 C CYS A 34 -16.911 -0.607 -12.414 1.00 2.00 C ATOM 529 O CYS A 34 -17.352 0.333 -11.753 1.00 2.06 O ATOM 530 CB CYS A 34 -14.608 -0.463 -13.359 1.00 1.79 C ATOM 531 SG CYS A 34 -13.658 -0.474 -14.897 1.00 1.82 S ATOM 0 H CYS A 34 -15.936 1.749 -13.753 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.359 -1.085 -14.443 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.295 0.371 -12.731 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.418 -1.376 -12.794 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.391 -0.571 -14.624 1.00 1.82 H new ATOM 536 N PRO A 35 -17.122 -1.885 -12.054 1.00 2.03 N ATOM 537 CA PRO A 35 -17.894 -2.235 -10.847 1.00 2.12 C ATOM 538 C PRO A 35 -17.059 -2.155 -9.572 1.00 1.98 C ATOM 539 O PRO A 35 -17.563 -1.816 -8.501 1.00 2.08 O ATOM 540 CB PRO A 35 -18.307 -3.673 -11.131 1.00 2.27 C ATOM 541 CG PRO A 35 -17.298 -4.239 -12.126 1.00 2.22 C ATOM 542 CD PRO A 35 -16.615 -3.052 -12.813 1.00 2.06 C ATOM 0 HA PRO A 35 -18.726 -1.554 -10.671 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -18.314 -4.261 -10.213 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -19.316 -3.710 -11.542 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.563 -4.861 -11.615 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.797 -4.872 -12.860 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.529 -3.126 -12.760 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.879 -2.991 -13.869 1.00 2.06 H new ATOM 550 N GLN A 36 -15.775 -2.472 -9.701 1.00 1.80 N ATOM 551 CA GLN A 36 -14.872 -2.435 -8.555 1.00 1.69 C ATOM 552 C GLN A 36 -13.640 -1.594 -8.872 1.00 1.54 C ATOM 553 O GLN A 36 -13.094 -1.656 -9.973 1.00 1.55 O ATOM 554 CB GLN A 36 -14.430 -3.850 -8.170 1.00 1.77 C ATOM 555 CG GLN A 36 -13.883 -4.575 -9.403 1.00 1.97 C ATOM 556 CD GLN A 36 -12.750 -5.506 -8.987 1.00 2.66 C ATOM 557 OE1 GLN A 36 -11.717 -5.055 -8.492 1.00 3.13 O ATOM 558 NE2 GLN A 36 -12.884 -6.793 -9.158 1.00 3.28 N ATOM 0 H GLN A 36 -15.339 -2.755 -10.578 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.410 -1.987 -7.720 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.665 -3.804 -7.395 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -15.272 -4.404 -7.755 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.678 -5.145 -9.885 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -13.523 -3.851 -10.133 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -13.740 -7.167 -9.568 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -12.133 -7.425 -8.881 1.00 3.28 H new ATOM 567 N LYS A 37 -13.209 -0.806 -7.890 1.00 1.47 N ATOM 568 CA LYS A 37 -12.037 0.045 -8.071 1.00 1.36 C ATOM 569 C LYS A 37 -10.766 -0.798 -8.082 1.00 1.24 C ATOM 570 O LYS A 37 -10.720 -1.883 -7.505 1.00 1.26 O ATOM 571 CB LYS A 37 -11.944 1.075 -6.943 1.00 1.41 C ATOM 572 CG LYS A 37 -13.252 1.864 -6.861 1.00 2.00 C ATOM 573 CD LYS A 37 -13.117 2.974 -5.816 1.00 2.27 C ATOM 574 CE LYS A 37 -13.139 2.363 -4.414 1.00 2.94 C ATOM 575 NZ LYS A 37 -14.545 2.281 -3.928 1.00 3.31 N ATOM 0 H LYS A 37 -13.648 -0.739 -6.972 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.139 0.562 -9.025 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.749 0.574 -5.995 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -11.109 1.752 -7.123 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.491 2.294 -7.834 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -14.074 1.199 -6.596 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -12.187 3.522 -5.971 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -13.931 3.691 -5.924 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -12.691 1.369 -4.432 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -12.542 2.969 -3.732 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -14.559 1.865 -2.975 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -14.957 3.235 -3.896 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -15.101 1.685 -4.574 1.00 3.31 H new ATOM 589 N ALA A 38 -9.736 -0.286 -8.747 1.00 1.19 N ATOM 590 CA ALA A 38 -8.467 -1.002 -8.830 1.00 1.12 C ATOM 591 C ALA A 38 -7.363 -0.079 -9.334 1.00 1.08 C ATOM 592 O ALA A 38 -7.587 1.105 -9.585 1.00 1.13 O ATOM 593 CB ALA A 38 -8.587 -2.196 -9.777 1.00 1.22 C ATOM 0 H ALA A 38 -9.753 0.611 -9.231 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.216 -1.355 -7.830 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.632 -2.718 -9.827 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.354 -2.877 -9.408 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.861 -1.845 -10.772 1.00 1.22 H new ATOM 599 N VAL A 39 -6.166 -0.641 -9.482 1.00 1.06 N ATOM 600 CA VAL A 39 -5.025 0.134 -9.962 1.00 1.05 C ATOM 601 C VAL A 39 -4.256 -0.659 -11.012 1.00 1.10 C ATOM 602 O VAL A 39 -4.356 -1.884 -11.087 1.00 1.14 O ATOM 603 CB VAL A 39 -4.079 0.475 -8.804 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.963 1.402 -9.296 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.863 1.181 -7.700 1.00 0.98 C ATOM 0 H VAL A 39 -5.962 -1.620 -9.279 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.404 1.057 -10.402 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.641 -0.446 -8.419 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.296 1.639 -8.468 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.399 0.905 -10.086 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.399 2.322 -9.685 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.192 1.424 -6.876 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.301 2.098 -8.094 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.656 0.525 -7.341 1.00 0.98 H new ATOM 615 N ILE A 40 -3.479 0.056 -11.816 1.00 1.16 N ATOM 616 CA ILE A 40 -2.682 -0.584 -12.858 1.00 1.25 C ATOM 617 C ILE A 40 -1.274 -0.002 -12.866 1.00 1.21 C ATOM 618 O ILE A 40 -1.090 1.215 -12.833 1.00 1.20 O ATOM 619 CB ILE A 40 -3.316 -0.384 -14.237 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.797 -0.771 -14.185 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.598 -1.268 -15.257 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.468 -0.408 -15.510 1.00 1.73 C ATOM 0 H ILE A 40 -3.383 1.070 -11.769 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.642 -1.652 -12.642 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.225 0.662 -14.528 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.898 -1.840 -13.995 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.290 -0.253 -13.362 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.047 -1.128 -16.240 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.544 -0.994 -15.297 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.690 -2.313 -14.962 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.522 -0.684 -15.472 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.380 0.665 -15.681 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.981 -0.946 -16.324 1.00 1.73 H new ATOM 634 N PHE A 41 -0.280 -0.883 -12.898 1.00 1.24 N ATOM 635 CA PHE A 41 1.111 -0.445 -12.894 1.00 1.23 C ATOM 636 C PHE A 41 1.778 -0.730 -14.233 1.00 1.38 C ATOM 637 O PHE A 41 1.470 -1.714 -14.904 1.00 1.49 O ATOM 638 CB PHE A 41 1.891 -1.166 -11.798 1.00 1.17 C ATOM 639 CG PHE A 41 1.485 -0.623 -10.452 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.817 0.688 -10.101 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.778 -1.431 -9.556 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.441 1.196 -8.853 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.402 -0.926 -8.307 1.00 0.87 C ATOM 644 CZ PHE A 41 0.732 0.389 -7.955 1.00 0.85 C ATOM 0 H PHE A 41 -0.409 -1.894 -12.927 1.00 1.24 H new ATOM 0 HA PHE A 41 1.116 0.629 -12.711 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.697 -2.238 -11.843 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.962 -1.030 -11.949 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.364 1.310 -10.794 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.522 -2.444 -9.828 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.697 2.210 -8.582 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -0.143 -1.550 -7.614 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.440 0.780 -6.992 1.00 0.85 H new ATOM 654 N LYS A 42 2.710 0.142 -14.600 1.00 1.40 N ATOM 655 CA LYS A 42 3.442 -0.019 -15.849 1.00 1.55 C ATOM 656 C LYS A 42 4.938 -0.001 -15.573 1.00 1.55 C ATOM 657 O LYS A 42 5.432 0.802 -14.784 1.00 1.50 O ATOM 658 CB LYS A 42 3.096 1.099 -16.834 1.00 1.64 C ATOM 659 CG LYS A 42 3.775 0.839 -18.184 1.00 2.00 C ATOM 660 CD LYS A 42 3.947 2.162 -18.932 1.00 2.06 C ATOM 661 CE LYS A 42 3.913 1.905 -20.440 1.00 2.75 C ATOM 662 NZ LYS A 42 2.498 1.791 -20.894 1.00 2.95 N ATOM 0 H LYS A 42 2.975 0.962 -14.054 1.00 1.40 H new ATOM 0 HA LYS A 42 3.157 -0.974 -16.291 1.00 1.55 H new ATOM 0 HB2 LYS A 42 2.016 1.156 -16.966 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.420 2.060 -16.434 1.00 1.64 H new ATOM 0 HG2 LYS A 42 4.745 0.367 -18.030 1.00 2.00 H new ATOM 0 HG3 LYS A 42 3.176 0.149 -18.778 1.00 2.00 H new ATOM 0 HD2 LYS A 42 3.154 2.855 -18.653 1.00 2.06 H new ATOM 0 HD3 LYS A 42 4.892 2.629 -18.653 1.00 2.06 H new ATOM 0 HE2 LYS A 42 4.411 2.717 -20.969 1.00 2.75 H new ATOM 0 HE3 LYS A 42 4.456 0.990 -20.676 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 2.475 1.616 -21.919 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 2.037 1.002 -20.398 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 1.993 2.675 -20.682 1.00 2.95 H new ATOM 676 N THR A 43 5.646 -0.903 -16.230 1.00 1.64 N ATOM 677 CA THR A 43 7.091 -0.998 -16.052 1.00 1.67 C ATOM 678 C THR A 43 7.807 -0.300 -17.209 1.00 1.80 C ATOM 679 O THR A 43 7.191 0.438 -17.977 1.00 1.84 O ATOM 680 CB THR A 43 7.527 -2.468 -15.995 1.00 1.74 C ATOM 681 OG1 THR A 43 7.360 -3.060 -17.275 1.00 1.89 O ATOM 682 CG2 THR A 43 6.677 -3.220 -14.969 1.00 1.67 C ATOM 0 H THR A 43 5.252 -1.576 -16.887 1.00 1.64 H new ATOM 0 HA THR A 43 7.356 -0.511 -15.114 1.00 1.67 H new ATOM 0 HB THR A 43 8.575 -2.522 -15.702 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.640 -3.999 -17.240 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.990 -4.263 -14.932 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.807 -2.767 -13.986 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.627 -3.166 -15.257 1.00 1.67 H new ATOM 690 N LYS A 44 9.112 -0.538 -17.330 1.00 1.88 N ATOM 691 CA LYS A 44 9.891 0.076 -18.402 1.00 2.01 C ATOM 692 C LYS A 44 10.061 -0.895 -19.569 1.00 2.17 C ATOM 693 O LYS A 44 11.060 -0.853 -20.286 1.00 2.32 O ATOM 694 CB LYS A 44 11.274 0.487 -17.891 1.00 2.03 C ATOM 695 CG LYS A 44 11.885 1.515 -18.845 1.00 2.23 C ATOM 696 CD LYS A 44 13.403 1.330 -18.891 1.00 2.47 C ATOM 697 CE LYS A 44 14.003 1.694 -17.531 1.00 2.77 C ATOM 698 NZ LYS A 44 14.411 3.128 -17.536 1.00 3.19 N ATOM 0 H LYS A 44 9.646 -1.144 -16.707 1.00 1.88 H new ATOM 0 HA LYS A 44 9.351 0.959 -18.743 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.193 0.908 -16.889 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.921 -0.387 -17.818 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.463 1.396 -19.843 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.641 2.524 -18.514 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.647 0.298 -19.143 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.833 1.959 -19.670 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.274 1.515 -16.740 1.00 2.77 H new ATOM 0 HE3 LYS A 44 14.864 1.060 -17.320 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 14.819 3.376 -16.612 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 15.120 3.285 -18.281 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 13.579 3.725 -17.719 1.00 3.19 H new ATOM 712 N LEU A 45 9.073 -1.768 -19.754 1.00 2.17 N ATOM 713 CA LEU A 45 9.122 -2.743 -20.838 1.00 2.34 C ATOM 714 C LEU A 45 7.874 -2.649 -21.721 1.00 2.39 C ATOM 715 O LEU A 45 7.535 -3.592 -22.435 1.00 2.52 O ATOM 716 CB LEU A 45 9.215 -4.156 -20.260 1.00 2.37 C ATOM 717 CG LEU A 45 10.682 -4.584 -20.179 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.813 -5.786 -19.242 1.00 2.44 C ATOM 719 CD2 LEU A 45 11.176 -4.973 -21.575 1.00 2.68 C ATOM 0 H LEU A 45 8.237 -1.820 -19.173 1.00 2.17 H new ATOM 0 HA LEU A 45 10.001 -2.526 -21.445 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.763 -4.184 -19.269 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.657 -4.853 -20.885 1.00 2.37 H new ATOM 0 HG LEU A 45 11.280 -3.757 -19.796 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.858 -6.090 -19.185 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.460 -5.513 -18.248 1.00 2.44 H new ATOM 0 HD13 LEU A 45 10.215 -6.613 -19.625 1.00 2.44 H new ATOM 0 HD21 LEU A 45 12.221 -5.278 -21.519 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.576 -5.800 -21.956 1.00 2.68 H new ATOM 0 HD23 LEU A 45 11.083 -4.118 -22.245 1.00 2.68 H new ATOM 731 N ALA A 46 7.192 -1.503 -21.668 1.00 2.31 N ATOM 732 CA ALA A 46 5.986 -1.306 -22.470 1.00 2.37 C ATOM 733 C ALA A 46 4.917 -2.333 -22.095 1.00 2.36 C ATOM 734 O ALA A 46 4.261 -2.918 -22.958 1.00 2.48 O ATOM 735 CB ALA A 46 6.309 -1.434 -23.963 1.00 2.57 C ATOM 0 H ALA A 46 7.451 -0.707 -21.085 1.00 2.31 H new ATOM 0 HA ALA A 46 5.607 -0.304 -22.267 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.400 -1.285 -24.546 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.047 -0.681 -24.242 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.710 -2.427 -24.165 1.00 2.57 H new ATOM 741 N LYS A 47 4.749 -2.545 -20.792 1.00 2.22 N ATOM 742 CA LYS A 47 3.756 -3.503 -20.309 1.00 2.20 C ATOM 743 C LYS A 47 2.967 -2.916 -19.143 1.00 2.02 C ATOM 744 O LYS A 47 3.448 -2.039 -18.426 1.00 1.89 O ATOM 745 CB LYS A 47 4.435 -4.793 -19.848 1.00 2.26 C ATOM 746 CG LYS A 47 4.592 -5.742 -21.038 1.00 2.67 C ATOM 747 CD LYS A 47 3.287 -6.512 -21.253 1.00 2.87 C ATOM 748 CE LYS A 47 3.354 -7.272 -22.579 1.00 3.20 C ATOM 749 NZ LYS A 47 2.105 -8.064 -22.761 1.00 3.49 N ATOM 0 H LYS A 47 5.280 -2.074 -20.059 1.00 2.22 H new ATOM 0 HA LYS A 47 3.077 -3.723 -21.133 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.411 -4.569 -19.417 1.00 2.26 H new ATOM 0 HB3 LYS A 47 3.843 -5.268 -19.066 1.00 2.26 H new ATOM 0 HG2 LYS A 47 4.846 -5.178 -21.935 1.00 2.67 H new ATOM 0 HG3 LYS A 47 5.411 -6.438 -20.856 1.00 2.67 H new ATOM 0 HD2 LYS A 47 3.124 -7.208 -20.431 1.00 2.87 H new ATOM 0 HD3 LYS A 47 2.443 -5.823 -21.259 1.00 2.87 H new ATOM 0 HE2 LYS A 47 3.477 -6.572 -23.406 1.00 3.20 H new ATOM 0 HE3 LYS A 47 4.221 -7.933 -22.588 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 2.150 -8.581 -23.662 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 2.006 -8.741 -21.978 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 1.286 -7.423 -22.770 1.00 3.49 H new ATOM 763 N ASP A 48 1.747 -3.415 -18.964 1.00 2.03 N ATOM 764 CA ASP A 48 0.889 -2.942 -17.880 1.00 1.88 C ATOM 765 C ASP A 48 0.365 -4.121 -17.067 1.00 1.86 C ATOM 766 O ASP A 48 0.080 -5.188 -17.608 1.00 2.00 O ATOM 767 CB ASP A 48 -0.300 -2.154 -18.435 1.00 1.92 C ATOM 768 CG ASP A 48 0.203 -1.064 -19.377 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.668 -1.405 -20.453 1.00 2.28 O ATOM 770 OD2 ASP A 48 0.117 0.096 -19.009 1.00 2.27 O ATOM 0 H ASP A 48 1.332 -4.140 -19.549 1.00 2.03 H new ATOM 0 HA ASP A 48 1.485 -2.291 -17.241 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.977 -2.823 -18.966 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.868 -1.709 -17.618 1.00 1.92 H new ATOM 775 N ILE A 49 0.242 -3.915 -15.758 1.00 1.70 N ATOM 776 CA ILE A 49 -0.249 -4.968 -14.873 1.00 1.69 C ATOM 777 C ILE A 49 -1.284 -4.408 -13.903 1.00 1.56 C ATOM 778 O ILE A 49 -1.217 -3.244 -13.507 1.00 1.46 O ATOM 779 CB ILE A 49 0.906 -5.576 -14.070 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.047 -5.981 -15.019 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.410 -6.806 -13.303 1.00 1.71 C ATOM 782 CD1 ILE A 49 1.565 -7.035 -16.027 1.00 2.11 C ATOM 0 H ILE A 49 0.473 -3.038 -15.290 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.708 -5.740 -15.491 1.00 1.69 H new ATOM 0 HB ILE A 49 1.277 -4.835 -13.362 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.414 -5.103 -15.551 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.883 -6.377 -14.443 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.234 -7.236 -12.733 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.388 -6.512 -12.622 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.031 -7.546 -14.008 1.00 1.71 H new ATOM 0 HD11 ILE A 49 2.387 -7.308 -16.689 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.221 -7.920 -15.492 1.00 2.11 H new ATOM 0 HD13 ILE A 49 0.745 -6.626 -16.617 1.00 2.11 H new ATOM 794 N CYS A 50 -2.242 -5.249 -13.523 1.00 1.60 N ATOM 795 CA CYS A 50 -3.286 -4.824 -12.594 1.00 1.51 C ATOM 796 C CYS A 50 -2.799 -4.960 -11.156 1.00 1.38 C ATOM 797 O CYS A 50 -1.954 -5.800 -10.847 1.00 1.44 O ATOM 798 CB CYS A 50 -4.548 -5.669 -12.775 1.00 1.63 C ATOM 799 SG CYS A 50 -5.495 -5.045 -14.187 1.00 1.82 S ATOM 0 H CYS A 50 -2.318 -6.216 -13.839 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.520 -3.781 -12.805 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.279 -6.713 -12.936 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.156 -5.632 -11.871 1.00 1.63 H new ATOM 804 N ALA A 51 -3.340 -4.119 -10.280 1.00 1.23 N ATOM 805 CA ALA A 51 -2.952 -4.148 -8.871 1.00 1.13 C ATOM 806 C ALA A 51 -4.077 -3.611 -7.993 1.00 1.06 C ATOM 807 O ALA A 51 -4.826 -2.719 -8.392 1.00 1.05 O ATOM 808 CB ALA A 51 -1.701 -3.296 -8.649 1.00 1.03 C ATOM 0 H ALA A 51 -4.041 -3.416 -10.515 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.745 -5.183 -8.600 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.423 -3.326 -7.596 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.882 -3.688 -9.252 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.906 -2.266 -8.941 1.00 1.03 H new ATOM 814 N ASP A 52 -4.182 -4.163 -6.787 1.00 1.07 N ATOM 815 CA ASP A 52 -5.215 -3.732 -5.848 1.00 1.06 C ATOM 816 C ASP A 52 -4.675 -2.604 -4.960 1.00 0.96 C ATOM 817 O ASP A 52 -3.498 -2.612 -4.601 1.00 0.93 O ATOM 818 CB ASP A 52 -5.651 -4.904 -4.962 1.00 1.20 C ATOM 819 CG ASP A 52 -7.142 -4.796 -4.661 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.876 -4.377 -5.542 1.00 2.22 O ATOM 821 OD2 ASP A 52 -7.530 -5.133 -3.554 1.00 2.15 O ATOM 0 H ASP A 52 -3.571 -4.902 -6.439 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.072 -3.373 -6.417 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.439 -5.849 -5.462 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -5.082 -4.901 -4.033 1.00 1.20 H new ATOM 826 N PRO A 53 -5.512 -1.619 -4.594 1.00 0.98 N ATOM 827 CA PRO A 53 -5.061 -0.497 -3.746 1.00 1.00 C ATOM 828 C PRO A 53 -4.985 -0.848 -2.256 1.00 1.09 C ATOM 829 O PRO A 53 -4.641 -0.003 -1.431 1.00 1.21 O ATOM 830 CB PRO A 53 -6.131 0.557 -4.002 1.00 1.10 C ATOM 831 CG PRO A 53 -7.383 -0.179 -4.466 1.00 1.13 C ATOM 832 CD PRO A 53 -6.941 -1.551 -4.983 1.00 1.07 C ATOM 0 HA PRO A 53 -4.046 -0.183 -3.990 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.333 1.128 -3.096 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.799 1.267 -4.759 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.091 -0.288 -3.644 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.890 0.382 -5.251 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.520 -2.357 -4.531 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.068 -1.634 -6.062 1.00 1.07 H new ATOM 840 N LYS A 54 -5.304 -2.098 -1.918 1.00 1.09 N ATOM 841 CA LYS A 54 -5.256 -2.526 -0.522 1.00 1.23 C ATOM 842 C LYS A 54 -4.108 -3.510 -0.290 1.00 1.25 C ATOM 843 O LYS A 54 -4.132 -4.288 0.664 1.00 1.42 O ATOM 844 CB LYS A 54 -6.573 -3.196 -0.125 1.00 1.34 C ATOM 845 CG LYS A 54 -7.608 -2.125 0.220 1.00 1.87 C ATOM 846 CD LYS A 54 -8.860 -2.790 0.797 1.00 2.30 C ATOM 847 CE LYS A 54 -9.706 -3.361 -0.344 1.00 2.83 C ATOM 848 NZ LYS A 54 -10.638 -2.311 -0.843 1.00 3.39 N ATOM 0 H LYS A 54 -5.593 -2.819 -2.579 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.095 -1.639 0.091 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.937 -3.818 -0.942 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.415 -3.853 0.730 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -7.192 -1.422 0.941 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -7.865 -1.553 -0.671 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.577 -3.585 1.487 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -9.441 -2.064 1.367 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.061 -3.704 -1.153 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -10.269 -4.227 0.004 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -11.213 -2.698 -1.618 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -11.261 -2.004 -0.069 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -10.091 -1.498 -1.190 1.00 3.39 H new ATOM 862 N LYS A 55 -3.104 -3.475 -1.167 1.00 1.14 N ATOM 863 CA LYS A 55 -1.963 -4.376 -1.031 1.00 1.19 C ATOM 864 C LYS A 55 -0.777 -3.646 -0.401 1.00 1.18 C ATOM 865 O LYS A 55 -0.856 -2.459 -0.086 1.00 1.12 O ATOM 866 CB LYS A 55 -1.551 -4.931 -2.400 1.00 1.15 C ATOM 867 CG LYS A 55 -1.255 -6.428 -2.281 1.00 1.31 C ATOM 868 CD LYS A 55 -2.516 -7.227 -2.618 1.00 1.80 C ATOM 869 CE LYS A 55 -3.427 -7.282 -1.390 1.00 2.02 C ATOM 870 NZ LYS A 55 -4.201 -8.556 -1.402 1.00 2.31 N ATOM 0 H LYS A 55 -3.058 -2.843 -1.966 1.00 1.14 H new ATOM 0 HA LYS A 55 -2.260 -5.202 -0.384 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -2.347 -4.764 -3.126 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.670 -4.404 -2.767 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -0.445 -6.704 -2.957 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -0.921 -6.664 -1.271 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -3.041 -6.763 -3.453 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -2.248 -8.236 -2.931 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -2.832 -7.214 -0.479 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -4.108 -6.431 -1.390 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -4.820 -8.594 -0.567 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -4.780 -8.603 -2.265 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -3.544 -9.362 -1.382 1.00 2.31 H new ATOM 884 N LYS A 56 0.321 -4.377 -0.216 1.00 1.29 N ATOM 885 CA LYS A 56 1.518 -3.799 0.382 1.00 1.34 C ATOM 886 C LYS A 56 2.431 -3.213 -0.687 1.00 1.24 C ATOM 887 O LYS A 56 2.762 -2.028 -0.657 1.00 1.23 O ATOM 888 CB LYS A 56 2.287 -4.860 1.171 1.00 1.51 C ATOM 889 CG LYS A 56 3.047 -4.192 2.318 1.00 2.15 C ATOM 890 CD LYS A 56 4.351 -4.951 2.576 1.00 2.42 C ATOM 891 CE LYS A 56 5.367 -4.014 3.230 1.00 3.16 C ATOM 892 NZ LYS A 56 6.704 -4.670 3.255 1.00 3.69 N ATOM 0 H LYS A 56 0.405 -5.361 -0.470 1.00 1.29 H new ATOM 0 HA LYS A 56 1.201 -3.003 1.055 1.00 1.34 H new ATOM 0 HB2 LYS A 56 1.597 -5.607 1.564 1.00 1.51 H new ATOM 0 HB3 LYS A 56 2.983 -5.383 0.515 1.00 1.51 H new ATOM 0 HG2 LYS A 56 3.262 -3.153 2.070 1.00 2.15 H new ATOM 0 HG3 LYS A 56 2.434 -4.184 3.219 1.00 2.15 H new ATOM 0 HD2 LYS A 56 4.163 -5.809 3.222 1.00 2.42 H new ATOM 0 HD3 LYS A 56 4.750 -5.339 1.639 1.00 2.42 H new ATOM 0 HE2 LYS A 56 5.421 -3.076 2.677 1.00 3.16 H new ATOM 0 HE3 LYS A 56 5.051 -3.769 4.244 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 7.395 -4.033 3.700 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 6.647 -5.554 3.800 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 7.005 -4.882 2.282 1.00 3.69 H new ATOM 906 N TRP A 57 2.839 -4.053 -1.631 1.00 1.22 N ATOM 907 CA TRP A 57 3.718 -3.595 -2.700 1.00 1.16 C ATOM 908 C TRP A 57 3.002 -2.556 -3.556 1.00 1.02 C ATOM 909 O TRP A 57 3.628 -1.650 -4.106 1.00 0.98 O ATOM 910 CB TRP A 57 4.191 -4.760 -3.579 1.00 1.22 C ATOM 911 CG TRP A 57 3.024 -5.484 -4.169 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.364 -6.505 -3.577 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.381 -5.273 -5.460 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.355 -6.932 -4.421 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.323 -6.203 -5.592 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.609 -4.373 -6.517 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.521 -6.241 -6.733 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.802 -4.407 -7.666 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.759 -5.340 -7.774 1.00 1.20 C ATOM 0 H TRP A 57 2.581 -5.039 -1.679 1.00 1.22 H new ATOM 0 HA TRP A 57 4.597 -3.144 -2.239 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.833 -4.384 -4.376 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.791 -5.450 -2.985 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.588 -6.919 -2.605 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.712 -7.694 -4.204 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.409 -3.652 -6.444 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.279 -6.962 -6.811 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 1.985 -3.711 -8.471 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.142 -5.361 -8.660 1.00 1.20 H new ATOM 930 N VAL A 58 1.679 -2.678 -3.642 1.00 0.97 N ATOM 931 CA VAL A 58 0.896 -1.718 -4.410 1.00 0.87 C ATOM 932 C VAL A 58 0.884 -0.388 -3.669 1.00 0.89 C ATOM 933 O VAL A 58 0.969 0.681 -4.274 1.00 0.88 O ATOM 934 CB VAL A 58 -0.547 -2.202 -4.597 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.326 -1.191 -5.453 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.540 -3.566 -5.294 1.00 0.93 C ATOM 0 H VAL A 58 1.136 -3.419 -3.198 1.00 0.97 H new ATOM 0 HA VAL A 58 1.351 -1.607 -5.394 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.027 -2.293 -3.623 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.351 -1.538 -5.584 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.332 -0.221 -4.955 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.848 -1.095 -6.428 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.565 -3.912 -5.428 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.058 -3.475 -6.267 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.008 -4.284 -4.684 1.00 0.93 H new ATOM 946 N GLN A 59 0.786 -0.472 -2.346 1.00 0.99 N ATOM 947 CA GLN A 59 0.775 0.728 -1.522 1.00 1.08 C ATOM 948 C GLN A 59 2.118 1.426 -1.638 1.00 1.13 C ATOM 949 O GLN A 59 2.195 2.635 -1.859 1.00 1.21 O ATOM 950 CB GLN A 59 0.507 0.383 -0.057 1.00 1.22 C ATOM 951 CG GLN A 59 -0.998 0.420 0.210 1.00 1.67 C ATOM 952 CD GLN A 59 -1.280 -0.105 1.613 1.00 2.01 C ATOM 953 OE1 GLN A 59 -1.979 -1.105 1.780 1.00 2.67 O ATOM 954 NE2 GLN A 59 -0.772 0.514 2.643 1.00 2.31 N ATOM 0 H GLN A 59 0.714 -1.348 -1.828 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.022 1.384 -1.873 1.00 1.08 H new ATOM 0 HB2 GLN A 59 0.903 -0.606 0.173 1.00 1.22 H new ATOM 0 HB3 GLN A 59 1.020 1.091 0.594 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -1.371 1.439 0.110 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.524 -0.185 -0.528 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -0.193 1.342 2.506 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -0.954 0.170 3.586 1.00 2.31 H new ATOM 963 N ASP A 60 3.180 0.640 -1.511 1.00 1.13 N ATOM 964 CA ASP A 60 4.526 1.179 -1.628 1.00 1.20 C ATOM 965 C ASP A 60 4.747 1.668 -3.055 1.00 1.12 C ATOM 966 O ASP A 60 5.415 2.676 -3.290 1.00 1.20 O ATOM 967 CB ASP A 60 5.569 0.110 -1.290 1.00 1.26 C ATOM 968 CG ASP A 60 6.740 0.751 -0.552 1.00 1.41 C ATOM 969 OD1 ASP A 60 6.489 1.488 0.387 1.00 1.87 O ATOM 970 OD2 ASP A 60 7.869 0.495 -0.936 1.00 1.75 O ATOM 0 H ASP A 60 3.135 -0.363 -1.329 1.00 1.13 H new ATOM 0 HA ASP A 60 4.636 2.006 -0.926 1.00 1.20 H new ATOM 0 HB2 ASP A 60 5.120 -0.668 -0.673 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.921 -0.370 -2.203 1.00 1.26 H new ATOM 975 N SER A 61 4.161 0.941 -4.004 1.00 1.01 N ATOM 976 CA SER A 61 4.278 1.300 -5.411 1.00 0.96 C ATOM 977 C SER A 61 3.608 2.644 -5.661 1.00 0.98 C ATOM 978 O SER A 61 4.217 3.569 -6.200 1.00 1.05 O ATOM 979 CB SER A 61 3.620 0.240 -6.294 1.00 0.90 C ATOM 980 OG SER A 61 4.578 -0.759 -6.621 1.00 0.96 O ATOM 0 H SER A 61 3.604 0.106 -3.824 1.00 1.01 H new ATOM 0 HA SER A 61 5.337 1.364 -5.660 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.773 -0.208 -5.774 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.230 0.698 -7.203 1.00 0.90 H new ATOM 0 HG SER A 61 4.616 -1.424 -5.902 1.00 0.96 H new ATOM 986 N MET A 62 2.344 2.744 -5.256 1.00 0.97 N ATOM 987 CA MET A 62 1.597 3.986 -5.433 1.00 1.03 C ATOM 988 C MET A 62 2.265 5.117 -4.661 1.00 1.17 C ATOM 989 O MET A 62 2.391 6.235 -5.158 1.00 1.25 O ATOM 990 CB MET A 62 0.157 3.820 -4.939 1.00 1.03 C ATOM 991 CG MET A 62 -0.659 5.062 -5.301 1.00 1.58 C ATOM 992 SD MET A 62 -2.106 5.171 -4.220 1.00 1.92 S ATOM 993 CE MET A 62 -2.993 3.739 -4.883 1.00 1.85 C ATOM 0 H MET A 62 1.821 1.991 -4.809 1.00 0.97 H new ATOM 0 HA MET A 62 1.586 4.228 -6.496 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.292 2.934 -5.389 1.00 1.03 H new ATOM 0 HB3 MET A 62 0.148 3.669 -3.860 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.045 5.957 -5.196 1.00 1.58 H new ATOM 0 HG3 MET A 62 -0.974 5.012 -6.343 1.00 1.58 H new ATOM 0 HE1 MET A 62 -4.016 3.739 -4.507 1.00 1.85 H new ATOM 0 HE2 MET A 62 -3.006 3.791 -5.972 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.491 2.823 -4.570 1.00 1.85 H new ATOM 1003 N LYS A 63 2.702 4.812 -3.444 1.00 1.24 N ATOM 1004 CA LYS A 63 3.368 5.810 -2.614 1.00 1.40 C ATOM 1005 C LYS A 63 4.695 6.208 -3.247 1.00 1.44 C ATOM 1006 O LYS A 63 5.101 7.369 -3.205 1.00 1.58 O ATOM 1007 CB LYS A 63 3.630 5.256 -1.211 1.00 1.47 C ATOM 1008 CG LYS A 63 2.420 5.533 -0.317 1.00 1.72 C ATOM 1009 CD LYS A 63 2.833 5.417 1.151 1.00 1.92 C ATOM 1010 CE LYS A 63 1.657 5.814 2.045 1.00 2.24 C ATOM 1011 NZ LYS A 63 1.540 7.299 2.081 1.00 2.73 N ATOM 0 H LYS A 63 2.609 3.892 -3.013 1.00 1.24 H new ATOM 0 HA LYS A 63 2.717 6.681 -2.538 1.00 1.40 H new ATOM 0 HB2 LYS A 63 3.820 4.184 -1.262 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.522 5.718 -0.787 1.00 1.47 H new ATOM 0 HG2 LYS A 63 2.027 6.530 -0.518 1.00 1.72 H new ATOM 0 HG3 LYS A 63 1.621 4.825 -0.538 1.00 1.72 H new ATOM 0 HD2 LYS A 63 3.144 4.396 1.373 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.689 6.061 1.351 1.00 1.92 H new ATOM 0 HE2 LYS A 63 0.734 5.375 1.666 1.00 2.24 H new ATOM 0 HE3 LYS A 63 1.805 5.426 3.053 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 1.323 7.607 3.050 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 2.438 7.725 1.775 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 0.777 7.603 1.443 1.00 2.73 H new ATOM 1025 N TYR A 64 5.360 5.223 -3.841 1.00 1.34 N ATOM 1026 CA TYR A 64 6.643 5.458 -4.496 1.00 1.39 C ATOM 1027 C TYR A 64 6.458 6.416 -5.670 1.00 1.43 C ATOM 1028 O TYR A 64 7.167 7.414 -5.795 1.00 1.56 O ATOM 1029 CB TYR A 64 7.229 4.117 -4.981 1.00 1.30 C ATOM 1030 CG TYR A 64 8.464 4.333 -5.834 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.575 5.008 -5.313 1.00 1.54 C ATOM 1032 CD2 TYR A 64 8.488 3.858 -7.149 1.00 1.43 C ATOM 1033 CE1 TYR A 64 10.709 5.206 -6.110 1.00 1.59 C ATOM 1034 CE2 TYR A 64 9.619 4.054 -7.946 1.00 1.50 C ATOM 1035 CZ TYR A 64 10.731 4.729 -7.427 1.00 1.48 C ATOM 1036 OH TYR A 64 11.850 4.923 -8.211 1.00 1.57 O ATOM 0 H TYR A 64 5.034 4.257 -3.883 1.00 1.34 H new ATOM 0 HA TYR A 64 7.336 5.909 -3.786 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.482 3.496 -4.122 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.477 3.576 -5.556 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.557 5.375 -4.298 1.00 1.54 H new ATOM 0 HD2 TYR A 64 7.630 3.338 -7.550 1.00 1.43 H new ATOM 0 HE1 TYR A 64 11.567 5.726 -5.710 1.00 1.59 H new ATOM 0 HE2 TYR A 64 9.636 3.685 -8.961 1.00 1.50 H new ATOM 0 HH TYR A 64 11.701 4.530 -9.096 1.00 1.57 H new ATOM 1046 N LEU A 65 5.498 6.102 -6.526 1.00 1.34 N ATOM 1047 CA LEU A 65 5.230 6.944 -7.682 1.00 1.41 C ATOM 1048 C LEU A 65 4.619 8.259 -7.230 1.00 1.53 C ATOM 1049 O LEU A 65 4.946 9.329 -7.744 1.00 1.67 O ATOM 1050 CB LEU A 65 4.280 6.233 -8.643 1.00 1.32 C ATOM 1051 CG LEU A 65 5.052 5.132 -9.370 1.00 1.27 C ATOM 1052 CD1 LEU A 65 4.086 4.265 -10.174 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.069 5.776 -10.310 1.00 1.41 C ATOM 0 H LEU A 65 4.898 5.281 -6.445 1.00 1.34 H new ATOM 0 HA LEU A 65 6.169 7.143 -8.199 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.439 5.807 -8.096 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.868 6.942 -9.361 1.00 1.32 H new ATOM 0 HG LEU A 65 5.567 4.505 -8.642 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.643 3.482 -10.690 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.359 3.810 -9.501 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.566 4.883 -10.906 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.625 4.998 -10.833 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.549 6.401 -11.036 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.760 6.390 -9.733 1.00 1.41 H new ATOM 1065 N ASP A 66 3.736 8.161 -6.246 1.00 1.50 N ATOM 1066 CA ASP A 66 3.081 9.345 -5.698 1.00 1.63 C ATOM 1067 C ASP A 66 4.116 10.287 -5.088 1.00 1.79 C ATOM 1068 O ASP A 66 3.941 11.505 -5.085 1.00 1.95 O ATOM 1069 CB ASP A 66 2.072 8.957 -4.614 1.00 1.59 C ATOM 1070 CG ASP A 66 0.769 8.508 -5.265 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.838 7.827 -6.273 1.00 1.79 O ATOM 1072 OD2 ASP A 66 -0.279 8.852 -4.743 1.00 1.88 O ATOM 0 H ASP A 66 3.457 7.281 -5.812 1.00 1.50 H new ATOM 0 HA ASP A 66 2.560 9.844 -6.515 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.477 8.155 -3.996 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.887 9.805 -3.955 1.00 1.59 H new ATOM 1077 N GLN A 67 5.199 9.708 -4.565 1.00 1.77 N ATOM 1078 CA GLN A 67 6.256 10.509 -3.951 1.00 1.93 C ATOM 1079 C GLN A 67 6.847 11.486 -4.964 1.00 1.94 C ATOM 1080 O GLN A 67 7.303 12.572 -4.605 1.00 1.94 O ATOM 1081 CB GLN A 67 7.370 9.609 -3.410 1.00 1.99 C ATOM 1082 CG GLN A 67 7.089 9.269 -1.945 1.00 2.39 C ATOM 1083 CD GLN A 67 7.698 10.342 -1.049 1.00 2.65 C ATOM 1084 OE1 GLN A 67 7.179 11.455 -0.961 1.00 3.11 O ATOM 1085 NE2 GLN A 67 8.780 10.072 -0.370 1.00 3.00 N ATOM 0 H GLN A 67 5.365 8.702 -4.554 1.00 1.77 H new ATOM 0 HA GLN A 67 5.814 11.069 -3.127 1.00 1.93 H new ATOM 0 HB2 GLN A 67 7.432 8.695 -4.001 1.00 1.99 H new ATOM 0 HB3 GLN A 67 8.333 10.112 -3.499 1.00 1.99 H new ATOM 0 HG2 GLN A 67 6.014 9.205 -1.775 1.00 2.39 H new ATOM 0 HG3 GLN A 67 7.509 8.294 -1.700 1.00 2.39 H new ATOM 0 HE21 GLN A 67 9.211 9.150 -0.442 1.00 3.00 H new ATOM 0 HE22 GLN A 67 9.195 10.783 0.233 1.00 3.00 H new