USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=8 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= -1.71 K(o=-1.7,f=-2.2) 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= -0.0337 K(o=-0.034,f=-2.2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -31:sc= 0.799 USER MOD Single : A 30 THR OG1 : rot -150:sc= -0.721 USER MOD Single : A 31 SER OG : rot 180:sc= 0.166 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=-0.016) 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= 0.0111 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= -0.153 K(o=-0.15,f=-1.5!) USER MOD Single : A 61 SER OG : rot 89:sc= 0.263 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= -0.0971 X(o=-0.097,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -10.061 -4.185 -14.540 1.00 1.73 N ATOM 114 CA CYS A 10 -8.969 -5.118 -14.268 1.00 1.73 C ATOM 115 C CYS A 10 -9.499 -6.546 -14.171 1.00 1.76 C ATOM 116 O CYS A 10 -9.262 -7.373 -15.051 1.00 2.04 O ATOM 117 CB CYS A 10 -8.266 -4.754 -12.957 1.00 1.70 C ATOM 118 SG CYS A 10 -6.898 -3.617 -13.294 1.00 2.06 S ATOM 0 HA CYS A 10 -8.257 -5.051 -15.090 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.974 -4.292 -12.269 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.892 -5.655 -12.471 1.00 1.70 H new ATOM 123 N PHE A 11 -10.217 -6.826 -13.085 1.00 1.84 N ATOM 124 CA PHE A 11 -10.779 -8.159 -12.873 1.00 1.87 C ATOM 125 C PHE A 11 -9.671 -9.206 -12.799 1.00 1.89 C ATOM 126 O PHE A 11 -9.864 -10.360 -13.180 1.00 2.03 O ATOM 127 CB PHE A 11 -11.735 -8.531 -14.010 1.00 2.02 C ATOM 128 CG PHE A 11 -12.897 -7.568 -14.037 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.657 -7.350 -12.881 1.00 2.39 C ATOM 130 CD2 PHE A 11 -13.219 -6.896 -15.223 1.00 2.35 C ATOM 131 CE1 PHE A 11 -14.736 -6.458 -12.911 1.00 2.43 C ATOM 132 CE2 PHE A 11 -14.298 -6.005 -15.252 1.00 2.43 C ATOM 133 CZ PHE A 11 -15.057 -5.787 -14.097 1.00 2.16 C ATOM 0 H PHE A 11 -10.422 -6.155 -12.345 1.00 1.84 H new ATOM 0 HA PHE A 11 -11.325 -8.140 -11.930 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -11.208 -8.506 -14.964 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -12.098 -9.550 -13.873 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.411 -7.870 -11.967 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -12.635 -7.065 -16.115 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -15.321 -6.288 -12.019 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.545 -5.486 -16.166 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.891 -5.101 -14.120 1.00 2.16 H new ATOM 143 N ASN A 12 -8.508 -8.790 -12.304 1.00 1.97 N ATOM 144 CA ASN A 12 -7.373 -9.703 -12.184 1.00 2.02 C ATOM 145 C ASN A 12 -6.211 -9.012 -11.475 1.00 1.88 C ATOM 146 O ASN A 12 -5.295 -8.494 -12.114 1.00 1.90 O ATOM 147 CB ASN A 12 -6.911 -10.171 -13.570 1.00 2.19 C ATOM 148 CG ASN A 12 -7.493 -11.550 -13.868 1.00 2.61 C ATOM 149 OD1 ASN A 12 -8.338 -11.697 -14.751 1.00 3.12 O ATOM 150 ND2 ASN A 12 -7.086 -12.579 -13.176 1.00 3.11 N ATOM 0 H ASN A 12 -8.327 -7.839 -11.983 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.693 -10.567 -11.601 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.231 -9.459 -14.330 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.822 -10.209 -13.607 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -7.468 -13.505 -13.367 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -6.386 -12.457 -12.444 1.00 3.11 H new ATOM 157 N LEU A 13 -6.259 -9.011 -10.146 1.00 1.77 N ATOM 158 CA LEU A 13 -5.205 -8.383 -9.357 1.00 1.64 C ATOM 159 C LEU A 13 -3.901 -9.161 -9.496 1.00 1.72 C ATOM 160 O LEU A 13 -3.903 -10.386 -9.627 1.00 1.94 O ATOM 161 CB LEU A 13 -5.600 -8.331 -7.882 1.00 1.56 C ATOM 162 CG LEU A 13 -6.931 -7.591 -7.743 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.515 -7.855 -6.357 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.699 -6.089 -7.921 1.00 1.39 C ATOM 0 H LEU A 13 -7.008 -9.433 -9.598 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.064 -7.369 -9.730 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.688 -9.341 -7.481 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.827 -7.825 -7.304 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.626 -7.944 -8.505 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.464 -7.328 -6.256 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.678 -8.925 -6.229 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -6.820 -7.500 -5.596 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.647 -5.560 -7.822 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.005 -5.735 -7.159 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.280 -5.900 -8.909 1.00 1.39 H new ATOM 176 N ALA A 14 -2.787 -8.437 -9.466 1.00 1.59 N ATOM 177 CA ALA A 14 -1.476 -9.068 -9.591 1.00 1.66 C ATOM 178 C ALA A 14 -0.996 -9.574 -8.234 1.00 1.65 C ATOM 179 O ALA A 14 -1.174 -8.914 -7.211 1.00 1.57 O ATOM 180 CB ALA A 14 -0.453 -8.073 -10.140 1.00 1.59 C ATOM 0 H ALA A 14 -2.764 -7.423 -9.357 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.572 -9.908 -10.279 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.518 -8.560 -10.227 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.774 -7.726 -11.122 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.373 -7.222 -9.463 1.00 1.59 H new ATOM 186 N ASN A 15 -0.381 -10.753 -8.240 1.00 1.79 N ATOM 187 CA ASN A 15 0.127 -11.340 -7.003 1.00 1.82 C ATOM 188 C ASN A 15 1.623 -11.080 -6.872 1.00 1.80 C ATOM 189 O ASN A 15 2.134 -10.840 -5.779 1.00 1.76 O ATOM 190 CB ASN A 15 -0.121 -12.850 -6.983 1.00 2.04 C ATOM 191 CG ASN A 15 0.158 -13.393 -5.586 1.00 2.36 C ATOM 192 OD1 ASN A 15 -0.720 -13.386 -4.724 1.00 2.95 O ATOM 193 ND2 ASN A 15 1.342 -13.865 -5.307 1.00 2.78 N ATOM 0 H ASN A 15 -0.223 -11.315 -9.076 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.400 -10.878 -6.168 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -1.151 -13.064 -7.269 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.521 -13.344 -7.712 1.00 2.04 H new ATOM 0 HD21 ASN A 15 1.540 -14.228 -4.375 1.00 2.78 H new ATOM 0 HD22 ASN A 15 2.070 -13.871 -6.021 1.00 2.78 H new ATOM 200 N ARG A 16 2.318 -11.128 -8.004 1.00 1.88 N ATOM 201 CA ARG A 16 3.758 -10.893 -8.014 1.00 1.89 C ATOM 202 C ARG A 16 4.049 -9.404 -7.847 1.00 1.70 C ATOM 203 O ARG A 16 3.692 -8.588 -8.695 1.00 1.66 O ATOM 204 CB ARG A 16 4.373 -11.378 -9.329 1.00 2.03 C ATOM 205 CG ARG A 16 4.490 -12.902 -9.306 1.00 2.27 C ATOM 206 CD ARG A 16 5.670 -13.338 -10.176 1.00 2.52 C ATOM 207 NE ARG A 16 6.291 -14.550 -9.635 1.00 3.05 N ATOM 208 CZ ARG A 16 5.675 -15.741 -9.668 1.00 3.51 C ATOM 209 NH1 ARG A 16 4.481 -15.876 -10.193 1.00 3.65 N ATOM 210 NH2 ARG A 16 6.276 -16.786 -9.168 1.00 4.27 N ATOM 0 H ARG A 16 1.912 -11.326 -8.919 1.00 1.88 H new ATOM 0 HA ARG A 16 4.198 -11.448 -7.185 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.755 -11.063 -10.170 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.356 -10.929 -9.470 1.00 2.03 H new ATOM 0 HG2 ARG A 16 4.631 -13.251 -8.283 1.00 2.27 H new ATOM 0 HG3 ARG A 16 3.568 -13.353 -9.673 1.00 2.27 H new ATOM 0 HD2 ARG A 16 5.329 -13.522 -11.195 1.00 2.52 H new ATOM 0 HD3 ARG A 16 6.407 -12.537 -10.226 1.00 2.52 H new ATOM 0 HE ARG A 16 7.221 -14.486 -9.220 1.00 3.05 H new ATOM 0 HH11 ARG A 16 4.002 -15.066 -10.587 1.00 3.65 H new ATOM 0 HH12 ARG A 16 4.031 -16.791 -10.208 1.00 3.65 H new ATOM 0 HH21 ARG A 16 7.205 -16.692 -8.757 1.00 4.27 H new ATOM 0 HH22 ARG A 16 5.817 -17.697 -9.188 1.00 4.27 H new ATOM 224 N LYS A 17 4.698 -9.062 -6.737 1.00 1.67 N ATOM 225 CA LYS A 17 5.030 -7.666 -6.458 1.00 1.53 C ATOM 226 C LYS A 17 5.905 -7.083 -7.567 1.00 1.51 C ATOM 227 O LYS A 17 6.886 -7.694 -7.990 1.00 1.61 O ATOM 228 CB LYS A 17 5.768 -7.545 -5.120 1.00 1.59 C ATOM 229 CG LYS A 17 7.030 -8.412 -5.141 1.00 1.98 C ATOM 230 CD LYS A 17 7.728 -8.329 -3.781 1.00 2.07 C ATOM 231 CE LYS A 17 9.227 -8.574 -3.960 1.00 2.71 C ATOM 232 NZ LYS A 17 9.907 -7.284 -4.268 1.00 3.18 N ATOM 0 H LYS A 17 5.002 -9.723 -6.023 1.00 1.67 H new ATOM 0 HA LYS A 17 4.095 -7.107 -6.409 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.034 -6.504 -4.934 1.00 1.59 H new ATOM 0 HB3 LYS A 17 5.115 -7.857 -4.305 1.00 1.59 H new ATOM 0 HG2 LYS A 17 6.770 -9.446 -5.366 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.703 -8.074 -5.929 1.00 1.98 H new ATOM 0 HD2 LYS A 17 7.560 -7.349 -3.333 1.00 2.07 H new ATOM 0 HD3 LYS A 17 7.307 -9.068 -3.099 1.00 2.07 H new ATOM 0 HE2 LYS A 17 9.646 -9.011 -3.054 1.00 2.71 H new ATOM 0 HE3 LYS A 17 9.396 -9.288 -4.766 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 10.926 -7.449 -4.390 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 9.514 -6.885 -5.144 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 9.756 -6.616 -3.485 1.00 3.18 H new ATOM 246 N ILE A 18 5.535 -5.893 -8.029 1.00 1.40 N ATOM 247 CA ILE A 18 6.285 -5.223 -9.089 1.00 1.41 C ATOM 248 C ILE A 18 7.385 -4.342 -8.478 1.00 1.34 C ATOM 249 O ILE A 18 7.156 -3.689 -7.459 1.00 1.25 O ATOM 250 CB ILE A 18 5.343 -4.351 -9.926 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.185 -5.210 -10.445 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.101 -3.754 -11.114 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.162 -4.321 -11.152 1.00 1.39 C ATOM 0 H ILE A 18 4.725 -5.374 -7.689 1.00 1.40 H new ATOM 0 HA ILE A 18 6.741 -5.980 -9.727 1.00 1.41 H new ATOM 0 HB ILE A 18 4.956 -3.543 -9.305 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.561 -5.967 -11.133 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.712 -5.738 -9.617 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.424 -3.136 -11.704 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.926 -3.142 -10.749 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.493 -4.558 -11.737 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.340 -4.934 -11.520 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.777 -3.581 -10.451 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.639 -3.813 -11.990 1.00 1.39 H new ATOM 265 N PRO A 19 8.592 -4.305 -9.076 1.00 1.42 N ATOM 266 CA PRO A 19 9.693 -3.482 -8.539 1.00 1.41 C ATOM 267 C PRO A 19 9.551 -2.001 -8.881 1.00 1.34 C ATOM 268 O PRO A 19 8.852 -1.626 -9.822 1.00 1.33 O ATOM 269 CB PRO A 19 10.918 -4.085 -9.210 1.00 1.55 C ATOM 270 CG PRO A 19 10.437 -4.777 -10.479 1.00 1.63 C ATOM 271 CD PRO A 19 8.941 -5.060 -10.305 1.00 1.56 C ATOM 0 HA PRO A 19 9.729 -3.499 -7.450 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.648 -3.311 -9.446 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.410 -4.796 -8.546 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.610 -4.145 -11.350 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.987 -5.704 -10.643 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.364 -4.718 -11.164 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.744 -6.126 -10.192 1.00 1.56 H new ATOM 279 N LEU A 20 10.222 -1.169 -8.092 1.00 1.32 N ATOM 280 CA LEU A 20 10.170 0.277 -8.294 1.00 1.31 C ATOM 281 C LEU A 20 11.117 0.711 -9.409 1.00 1.40 C ATOM 282 O LEU A 20 10.776 1.551 -10.241 1.00 1.43 O ATOM 283 CB LEU A 20 10.554 1.006 -7.006 1.00 1.31 C ATOM 284 CG LEU A 20 9.649 0.538 -5.864 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.234 0.998 -4.528 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.253 1.140 -6.042 1.00 1.19 C ATOM 0 H LEU A 20 10.806 -1.467 -7.310 1.00 1.32 H new ATOM 0 HA LEU A 20 9.149 0.534 -8.575 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.598 0.808 -6.761 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.457 2.083 -7.143 1.00 1.31 H new ATOM 0 HG LEU A 20 9.582 -0.550 -5.876 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.590 0.665 -3.715 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.229 0.572 -4.400 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.301 2.086 -4.515 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.607 0.808 -5.229 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.322 2.228 -6.029 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.835 0.814 -6.994 1.00 1.19 H new ATOM 298 N GLN A 21 12.314 0.135 -9.410 1.00 1.48 N ATOM 299 CA GLN A 21 13.317 0.476 -10.420 1.00 1.59 C ATOM 300 C GLN A 21 12.795 0.200 -11.828 1.00 1.61 C ATOM 301 O GLN A 21 13.188 0.862 -12.790 1.00 1.69 O ATOM 302 CB GLN A 21 14.598 -0.331 -10.197 1.00 1.68 C ATOM 303 CG GLN A 21 15.719 0.239 -11.067 1.00 1.78 C ATOM 304 CD GLN A 21 16.436 1.351 -10.309 1.00 1.91 C ATOM 305 OE1 GLN A 21 15.845 2.008 -9.452 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.688 1.604 -10.576 1.00 2.28 N ATOM 0 H GLN A 21 12.615 -0.564 -8.731 1.00 1.48 H new ATOM 0 HA GLN A 21 13.532 1.540 -10.322 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.885 -0.295 -9.146 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.428 -1.379 -10.445 1.00 1.68 H new ATOM 0 HG2 GLN A 21 16.425 -0.549 -11.332 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.309 0.626 -12.000 1.00 1.78 H new ATOM 0 HE21 GLN A 21 18.178 1.060 -11.286 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.177 2.346 -10.075 1.00 2.28 H new ATOM 315 N ARG A 22 11.908 -0.781 -11.941 1.00 1.58 N ATOM 316 CA ARG A 22 11.339 -1.135 -13.238 1.00 1.64 C ATOM 317 C ARG A 22 10.011 -0.410 -13.486 1.00 1.57 C ATOM 318 O ARG A 22 9.478 -0.444 -14.594 1.00 1.65 O ATOM 319 CB ARG A 22 11.101 -2.641 -13.307 1.00 1.67 C ATOM 320 CG ARG A 22 11.244 -3.119 -14.754 1.00 1.81 C ATOM 321 CD ARG A 22 11.848 -4.524 -14.771 1.00 2.19 C ATOM 322 NE ARG A 22 10.997 -5.460 -14.032 1.00 2.69 N ATOM 323 CZ ARG A 22 11.425 -6.678 -13.671 1.00 3.31 C ATOM 324 NH1 ARG A 22 12.636 -7.090 -13.965 1.00 3.61 N ATOM 325 NH2 ARG A 22 10.622 -7.469 -13.013 1.00 4.07 N ATOM 0 H ARG A 22 11.569 -1.342 -11.159 1.00 1.58 H new ATOM 0 HA ARG A 22 12.051 -0.830 -14.005 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.815 -3.162 -12.669 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.106 -2.879 -12.932 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.270 -3.124 -15.244 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.879 -2.432 -15.314 1.00 1.81 H new ATOM 0 HD2 ARG A 22 11.963 -4.864 -15.800 1.00 2.19 H new ATOM 0 HD3 ARG A 22 12.844 -4.503 -14.329 1.00 2.19 H new ATOM 0 HE ARG A 22 10.049 -5.176 -13.784 1.00 2.69 H new ATOM 0 HH11 ARG A 22 13.272 -6.479 -14.478 1.00 3.61 H new ATOM 0 HH12 ARG A 22 12.941 -8.021 -13.681 1.00 3.61 H new ATOM 0 HH21 ARG A 22 9.679 -7.158 -12.778 1.00 4.07 H new ATOM 0 HH22 ARG A 22 10.937 -8.398 -12.733 1.00 4.07 H new ATOM 339 N LEU A 23 9.475 0.239 -12.450 1.00 1.46 N ATOM 340 CA LEU A 23 8.205 0.952 -12.587 1.00 1.41 C ATOM 341 C LEU A 23 8.380 2.230 -13.399 1.00 1.51 C ATOM 342 O LEU A 23 9.413 2.898 -13.328 1.00 1.58 O ATOM 343 CB LEU A 23 7.643 1.314 -11.205 1.00 1.30 C ATOM 344 CG LEU A 23 6.573 0.299 -10.800 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.207 0.504 -9.325 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.325 0.495 -11.672 1.00 1.22 C ATOM 0 H LEU A 23 9.893 0.285 -11.521 1.00 1.46 H new ATOM 0 HA LEU A 23 7.511 0.291 -13.106 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.445 1.325 -10.467 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.217 2.317 -11.227 1.00 1.30 H new ATOM 0 HG LEU A 23 6.957 -0.711 -10.941 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.444 -0.219 -9.035 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.094 0.363 -8.707 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.822 1.514 -9.183 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.562 -0.228 -11.384 1.00 1.22 H new ATOM 0 HD22 LEU A 23 4.939 1.505 -11.533 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.587 0.348 -12.720 1.00 1.22 H new ATOM 358 N GLU A 24 7.346 2.564 -14.165 1.00 1.55 N ATOM 359 CA GLU A 24 7.367 3.767 -14.987 1.00 1.66 C ATOM 360 C GLU A 24 6.277 4.733 -14.527 1.00 1.63 C ATOM 361 O GLU A 24 6.493 5.942 -14.441 1.00 1.71 O ATOM 362 CB GLU A 24 7.135 3.408 -16.458 1.00 1.79 C ATOM 363 CG GLU A 24 8.482 3.248 -17.167 1.00 2.10 C ATOM 364 CD GLU A 24 8.957 4.605 -17.673 1.00 2.48 C ATOM 365 OE1 GLU A 24 8.563 4.978 -18.766 1.00 2.89 O ATOM 366 OE2 GLU A 24 9.708 5.252 -16.961 1.00 3.03 O ATOM 0 H GLU A 24 6.486 2.020 -14.233 1.00 1.55 H new ATOM 0 HA GLU A 24 8.343 4.241 -14.882 1.00 1.66 H new ATOM 0 HB2 GLU A 24 6.562 2.483 -16.531 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.547 4.186 -16.944 1.00 1.79 H new ATOM 0 HG2 GLU A 24 9.217 2.826 -16.482 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.386 2.551 -18.000 1.00 2.10 H new ATOM 373 N SER A 25 5.102 4.180 -14.231 1.00 1.54 N ATOM 374 CA SER A 25 3.972 4.990 -13.775 1.00 1.52 C ATOM 375 C SER A 25 2.761 4.100 -13.517 1.00 1.41 C ATOM 376 O SER A 25 2.674 2.987 -14.036 1.00 1.40 O ATOM 377 CB SER A 25 3.603 6.040 -14.825 1.00 1.67 C ATOM 378 OG SER A 25 3.487 5.413 -16.096 1.00 2.07 O ATOM 0 H SER A 25 4.907 3.181 -14.298 1.00 1.54 H new ATOM 0 HA SER A 25 4.265 5.492 -12.853 1.00 1.52 H new ATOM 0 HB2 SER A 25 2.663 6.523 -14.558 1.00 1.67 H new ATOM 0 HB3 SER A 25 4.364 6.820 -14.859 1.00 1.67 H new ATOM 0 HG SER A 25 3.249 6.083 -16.771 1.00 2.07 H new ATOM 384 N TYR A 26 1.823 4.597 -12.710 1.00 1.39 N ATOM 385 CA TYR A 26 0.623 3.823 -12.399 1.00 1.30 C ATOM 386 C TYR A 26 -0.638 4.595 -12.804 1.00 1.36 C ATOM 387 O TYR A 26 -0.606 5.812 -12.989 1.00 1.44 O ATOM 388 CB TYR A 26 0.600 3.442 -10.897 1.00 1.15 C ATOM 389 CG TYR A 26 -0.011 4.531 -10.028 1.00 1.13 C ATOM 390 CD1 TYR A 26 0.785 5.579 -9.551 1.00 1.57 C ATOM 391 CD2 TYR A 26 -1.372 4.481 -9.698 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.223 6.575 -8.746 1.00 1.62 C ATOM 393 CE2 TYR A 26 -1.934 5.478 -8.892 1.00 1.73 C ATOM 394 CZ TYR A 26 -1.136 6.525 -8.416 1.00 1.19 C ATOM 395 OH TYR A 26 -1.690 7.508 -7.621 1.00 1.28 O ATOM 0 H TYR A 26 1.869 5.515 -12.267 1.00 1.39 H new ATOM 0 HA TYR A 26 0.642 2.899 -12.977 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.034 2.519 -10.768 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.617 3.242 -10.561 1.00 1.15 H new ATOM 0 HD1 TYR A 26 1.834 5.618 -9.805 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.987 3.673 -10.066 1.00 1.74 H new ATOM 0 HE1 TYR A 26 0.838 7.383 -8.379 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -2.983 5.439 -8.637 1.00 1.73 H new ATOM 0 HH TYR A 26 -1.013 7.843 -6.996 1.00 1.28 H new ATOM 405 N ARG A 27 -1.743 3.871 -12.942 1.00 1.34 N ATOM 406 CA ARG A 27 -3.006 4.494 -13.326 1.00 1.42 C ATOM 407 C ARG A 27 -4.159 3.910 -12.517 1.00 1.32 C ATOM 408 O ARG A 27 -4.515 2.742 -12.668 1.00 1.29 O ATOM 409 CB ARG A 27 -3.280 4.271 -14.814 1.00 1.57 C ATOM 410 CG ARG A 27 -4.302 5.300 -15.304 1.00 1.91 C ATOM 411 CD ARG A 27 -3.587 6.612 -15.637 1.00 2.15 C ATOM 412 NE ARG A 27 -3.614 7.521 -14.487 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.147 8.775 -14.559 1.00 2.96 C ATOM 414 NH1 ARG A 27 -2.641 9.250 -15.672 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.197 9.538 -13.502 1.00 3.60 N ATOM 0 H ARG A 27 -1.792 2.863 -12.796 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.928 5.563 -13.125 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.355 4.362 -15.383 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.657 3.261 -14.978 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -4.820 4.922 -16.185 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -5.058 5.470 -14.538 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -2.555 6.408 -15.922 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -4.066 7.086 -16.494 1.00 2.15 H new ATOM 0 HE ARG A 27 -4.001 7.188 -13.604 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -2.598 8.662 -16.504 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -2.291 10.208 -15.705 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -3.589 9.178 -12.632 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -2.844 10.494 -13.546 1.00 3.60 H new ATOM 429 N ARG A 28 -4.740 4.741 -11.657 1.00 1.31 N ATOM 430 CA ARG A 28 -5.858 4.302 -10.827 1.00 1.25 C ATOM 431 C ARG A 28 -7.182 4.640 -11.502 1.00 1.35 C ATOM 432 O ARG A 28 -7.303 5.648 -12.198 1.00 1.48 O ATOM 433 CB ARG A 28 -5.804 4.979 -9.455 1.00 1.26 C ATOM 434 CG ARG A 28 -6.893 4.402 -8.545 1.00 1.25 C ATOM 435 CD ARG A 28 -6.466 4.542 -7.083 1.00 1.52 C ATOM 436 NE ARG A 28 -6.069 5.922 -6.788 1.00 1.69 N ATOM 437 CZ ARG A 28 -6.963 6.918 -6.703 1.00 2.01 C ATOM 438 NH1 ARG A 28 -8.245 6.698 -6.866 1.00 2.51 N ATOM 439 NH2 ARG A 28 -6.548 8.129 -6.449 1.00 2.49 N ATOM 0 H ARG A 28 -4.460 5.712 -11.517 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.782 3.222 -10.698 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.823 4.828 -9.004 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.942 6.055 -9.565 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.835 4.925 -8.711 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -7.064 3.353 -8.786 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -7.287 4.247 -6.430 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.635 3.867 -6.876 1.00 1.52 H new ATOM 0 HE ARG A 28 -5.081 6.131 -6.643 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -8.580 5.755 -7.062 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -8.908 7.470 -6.797 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -5.553 8.310 -6.317 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -7.219 8.894 -6.382 1.00 2.49 H new ATOM 453 N ILE A 29 -8.172 3.782 -11.286 1.00 1.33 N ATOM 454 CA ILE A 29 -9.489 3.990 -11.875 1.00 1.45 C ATOM 455 C ILE A 29 -10.556 4.020 -10.784 1.00 1.43 C ATOM 456 O ILE A 29 -10.549 3.201 -9.865 1.00 1.36 O ATOM 457 CB ILE A 29 -9.813 2.868 -12.863 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.673 2.732 -13.877 1.00 1.57 C ATOM 459 CG2 ILE A 29 -11.109 3.198 -13.601 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.918 1.511 -14.764 1.00 1.70 C ATOM 0 H ILE A 29 -8.089 2.943 -10.712 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.481 4.944 -12.402 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.930 1.931 -12.319 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.608 3.632 -14.489 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.720 2.631 -13.357 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.340 2.399 -14.305 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.923 3.295 -12.882 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.990 4.136 -14.143 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -8.106 1.416 -15.485 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.961 0.615 -14.145 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.862 1.631 -15.295 1.00 1.70 H new ATOM 472 N THR A 30 -11.473 4.974 -10.899 1.00 1.59 N ATOM 473 CA THR A 30 -12.548 5.106 -9.918 1.00 1.64 C ATOM 474 C THR A 30 -13.731 5.863 -10.516 1.00 1.87 C ATOM 475 O THR A 30 -14.473 6.541 -9.805 1.00 2.31 O ATOM 476 CB THR A 30 -12.053 5.855 -8.680 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.710 5.479 -8.407 1.00 2.30 O ATOM 478 CG2 THR A 30 -12.936 5.504 -7.482 1.00 2.22 C ATOM 0 H THR A 30 -11.496 5.661 -11.652 1.00 1.59 H new ATOM 0 HA THR A 30 -12.867 4.103 -9.634 1.00 1.64 H new ATOM 0 HB THR A 30 -12.101 6.929 -8.861 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.543 5.540 -7.443 1.00 2.30 H new ATOM 0 HG21 THR A 30 -12.582 6.038 -6.600 1.00 2.22 H new ATOM 0 HG22 THR A 30 -13.966 5.792 -7.692 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.890 4.431 -7.298 1.00 2.22 H new ATOM 486 N SER A 31 -13.900 5.739 -11.831 1.00 2.05 N ATOM 487 CA SER A 31 -14.995 6.415 -12.513 1.00 2.29 C ATOM 488 C SER A 31 -16.293 5.634 -12.337 1.00 2.24 C ATOM 489 O SER A 31 -16.352 4.663 -11.584 1.00 2.70 O ATOM 490 CB SER A 31 -14.694 6.552 -14.005 1.00 3.07 C ATOM 491 OG SER A 31 -15.572 7.514 -14.575 1.00 3.47 O ATOM 0 H SER A 31 -13.298 5.182 -12.438 1.00 2.05 H new ATOM 0 HA SER A 31 -15.104 7.407 -12.074 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.658 6.856 -14.152 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.818 5.590 -14.502 1.00 3.07 H new ATOM 0 HG SER A 31 -15.380 7.606 -15.532 1.00 3.47 H new ATOM 497 N GLY A 32 -17.332 6.070 -13.042 1.00 2.23 N ATOM 498 CA GLY A 32 -18.629 5.405 -12.959 1.00 2.54 C ATOM 499 C GLY A 32 -18.803 4.421 -14.109 1.00 2.44 C ATOM 500 O GLY A 32 -19.861 4.354 -14.736 1.00 2.68 O ATOM 0 H GLY A 32 -17.303 6.872 -13.671 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.714 4.879 -12.008 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.427 6.148 -12.985 1.00 2.54 H new ATOM 504 N LYS A 33 -17.750 3.655 -14.382 1.00 2.37 N ATOM 505 CA LYS A 33 -17.791 2.674 -15.462 1.00 2.49 C ATOM 506 C LYS A 33 -17.525 1.274 -14.922 1.00 2.30 C ATOM 507 O LYS A 33 -18.395 0.405 -14.951 1.00 2.48 O ATOM 508 CB LYS A 33 -16.745 3.005 -16.529 1.00 2.87 C ATOM 509 CG LYS A 33 -17.264 2.580 -17.905 1.00 3.62 C ATOM 510 CD LYS A 33 -16.788 3.579 -18.962 1.00 4.07 C ATOM 511 CE LYS A 33 -17.866 4.643 -19.181 1.00 4.74 C ATOM 512 NZ LYS A 33 -17.570 5.399 -20.431 1.00 5.35 N ATOM 0 H LYS A 33 -16.866 3.694 -13.875 1.00 2.37 H new ATOM 0 HA LYS A 33 -18.785 2.708 -15.908 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -16.531 4.074 -16.524 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -15.809 2.492 -16.307 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -16.905 1.580 -18.147 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -18.353 2.535 -17.896 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -15.858 4.049 -18.641 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -16.577 3.062 -19.898 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -18.847 4.173 -19.251 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -17.898 5.324 -18.330 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -18.302 6.122 -20.581 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -16.641 5.859 -20.347 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -17.560 4.744 -21.239 1.00 5.35 H new ATOM 526 N CYS A 34 -16.309 1.068 -14.431 1.00 2.10 N ATOM 527 CA CYS A 34 -15.929 -0.231 -13.885 1.00 1.97 C ATOM 528 C CYS A 34 -16.646 -0.482 -12.554 1.00 2.00 C ATOM 529 O CYS A 34 -16.952 0.461 -11.825 1.00 2.06 O ATOM 530 CB CYS A 34 -14.417 -0.301 -13.658 1.00 1.79 C ATOM 531 SG CYS A 34 -13.578 -0.452 -15.254 1.00 1.82 S ATOM 0 H CYS A 34 -15.575 1.775 -14.399 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.220 -0.995 -14.606 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.074 0.593 -13.137 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.172 -1.153 -13.024 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.293 -0.509 -15.065 1.00 1.82 H new ATOM 536 N PRO A 35 -16.925 -1.752 -12.217 1.00 2.03 N ATOM 537 CA PRO A 35 -17.614 -2.090 -10.958 1.00 2.12 C ATOM 538 C PRO A 35 -16.663 -2.154 -9.766 1.00 1.98 C ATOM 539 O PRO A 35 -17.048 -1.882 -8.629 1.00 2.08 O ATOM 540 CB PRO A 35 -18.187 -3.469 -11.262 1.00 2.27 C ATOM 541 CG PRO A 35 -17.331 -4.075 -12.369 1.00 2.22 C ATOM 542 CD PRO A 35 -16.582 -2.926 -13.054 1.00 2.06 C ATOM 0 HA PRO A 35 -18.357 -1.344 -10.675 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -18.169 -4.099 -10.372 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -19.228 -3.393 -11.577 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.628 -4.799 -11.957 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.954 -4.608 -13.087 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.507 -3.104 -13.077 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.906 -2.793 -14.086 1.00 2.06 H new ATOM 550 N GLN A 36 -15.416 -2.522 -10.042 1.00 1.80 N ATOM 551 CA GLN A 36 -14.412 -2.626 -8.986 1.00 1.69 C ATOM 552 C GLN A 36 -13.238 -1.695 -9.274 1.00 1.54 C ATOM 553 O GLN A 36 -12.370 -2.001 -10.091 1.00 1.55 O ATOM 554 CB GLN A 36 -13.891 -4.061 -8.880 1.00 1.77 C ATOM 555 CG GLN A 36 -15.066 -5.024 -8.683 1.00 1.97 C ATOM 556 CD GLN A 36 -15.272 -5.279 -7.194 1.00 2.66 C ATOM 557 OE1 GLN A 36 -14.447 -5.926 -6.548 1.00 3.13 O ATOM 558 NE2 GLN A 36 -16.336 -4.806 -6.605 1.00 3.28 N ATOM 0 H GLN A 36 -15.078 -2.751 -10.977 1.00 1.80 H new ATOM 0 HA GLN A 36 -14.884 -2.340 -8.046 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.339 -4.325 -9.782 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -13.196 -4.145 -8.045 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -15.972 -4.603 -9.119 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -14.870 -5.964 -9.200 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -17.019 -4.270 -7.140 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -16.484 -4.972 -5.610 1.00 3.28 H new ATOM 567 N LYS A 37 -13.221 -0.552 -8.590 1.00 1.47 N ATOM 568 CA LYS A 37 -12.146 0.420 -8.779 1.00 1.36 C ATOM 569 C LYS A 37 -10.801 -0.193 -8.394 1.00 1.24 C ATOM 570 O LYS A 37 -10.516 -0.410 -7.217 1.00 1.26 O ATOM 571 CB LYS A 37 -12.393 1.667 -7.923 1.00 1.41 C ATOM 572 CG LYS A 37 -12.550 1.265 -6.453 1.00 2.00 C ATOM 573 CD LYS A 37 -13.614 2.142 -5.791 1.00 2.27 C ATOM 574 CE LYS A 37 -13.693 1.812 -4.299 1.00 2.94 C ATOM 575 NZ LYS A 37 -12.781 2.714 -3.542 1.00 3.31 N ATOM 0 H LYS A 37 -13.929 -0.279 -7.909 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.128 0.703 -9.831 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.562 2.364 -8.032 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -13.290 2.183 -8.266 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -12.834 0.215 -6.381 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.599 1.374 -5.932 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -13.369 3.195 -5.929 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -14.582 1.976 -6.263 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -14.716 1.930 -3.943 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -13.415 0.772 -4.131 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -12.834 2.490 -2.528 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -11.805 2.580 -3.875 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -13.066 3.703 -3.694 1.00 3.31 H new ATOM 589 N ALA A 38 -9.981 -0.471 -9.403 1.00 1.19 N ATOM 590 CA ALA A 38 -8.668 -1.063 -9.162 1.00 1.12 C ATOM 591 C ALA A 38 -7.565 -0.158 -9.698 1.00 1.08 C ATOM 592 O ALA A 38 -7.828 0.923 -10.224 1.00 1.13 O ATOM 593 CB ALA A 38 -8.565 -2.428 -9.845 1.00 1.22 C ATOM 0 H ALA A 38 -10.198 -0.299 -10.385 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.547 -1.183 -8.085 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.581 -2.856 -9.656 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.332 -3.093 -9.448 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.709 -2.309 -10.919 1.00 1.22 H new ATOM 599 N VAL A 39 -6.324 -0.617 -9.560 1.00 1.06 N ATOM 600 CA VAL A 39 -5.178 0.154 -10.036 1.00 1.05 C ATOM 601 C VAL A 39 -4.387 -0.655 -11.059 1.00 1.10 C ATOM 602 O VAL A 39 -4.462 -1.883 -11.100 1.00 1.14 O ATOM 603 CB VAL A 39 -4.252 0.526 -8.870 1.00 0.95 C ATOM 604 CG1 VAL A 39 -3.111 1.419 -9.370 1.00 0.89 C ATOM 605 CG2 VAL A 39 -5.048 1.285 -7.810 1.00 0.98 C ATOM 0 H VAL A 39 -6.087 -1.510 -9.127 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.555 1.066 -10.500 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.838 -0.387 -8.442 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.459 1.678 -8.536 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.537 0.886 -10.127 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.525 2.330 -9.803 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.391 1.549 -6.982 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.463 2.193 -8.248 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.859 0.655 -7.443 1.00 0.98 H new ATOM 615 N ILE A 40 -3.619 0.056 -11.874 1.00 1.16 N ATOM 616 CA ILE A 40 -2.797 -0.589 -12.893 1.00 1.25 C ATOM 617 C ILE A 40 -1.400 0.018 -12.886 1.00 1.21 C ATOM 618 O ILE A 40 -1.239 1.238 -12.902 1.00 1.20 O ATOM 619 CB ILE A 40 -3.412 -0.422 -14.284 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.893 -0.817 -14.246 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.674 -1.326 -15.273 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.745 0.426 -13.986 1.00 1.73 C ATOM 0 H ILE A 40 -3.547 1.073 -11.851 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.743 -1.653 -12.662 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.323 0.619 -14.596 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.182 -1.278 -15.191 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.063 -1.558 -13.465 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.109 -1.210 -16.266 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.620 -1.048 -15.304 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.766 -2.365 -14.955 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.798 0.146 -13.959 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.462 0.868 -13.030 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.583 1.152 -14.783 1.00 1.73 H new ATOM 634 N PHE A 41 -0.391 -0.845 -12.848 1.00 1.24 N ATOM 635 CA PHE A 41 0.991 -0.377 -12.823 1.00 1.23 C ATOM 636 C PHE A 41 1.692 -0.661 -14.144 1.00 1.38 C ATOM 637 O PHE A 41 1.404 -1.647 -14.822 1.00 1.49 O ATOM 638 CB PHE A 41 1.764 -1.066 -11.699 1.00 1.17 C ATOM 639 CG PHE A 41 1.341 -0.486 -10.373 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.717 0.815 -10.029 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.573 -1.251 -9.490 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.324 1.356 -8.800 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.179 -0.711 -8.260 1.00 0.87 C ATOM 644 CZ PHE A 41 0.554 0.592 -7.914 1.00 0.85 C ATOM 0 H PHE A 41 -0.500 -1.859 -12.834 1.00 1.24 H new ATOM 0 HA PHE A 41 0.969 0.700 -12.655 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.574 -2.139 -11.716 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.836 -0.930 -11.843 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.311 1.403 -10.712 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.284 -2.257 -9.756 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.614 2.362 -8.535 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -0.415 -1.301 -7.577 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.250 1.008 -6.965 1.00 0.85 H new ATOM 654 N LYS A 42 2.628 0.216 -14.490 1.00 1.40 N ATOM 655 CA LYS A 42 3.390 0.059 -15.723 1.00 1.55 C ATOM 656 C LYS A 42 4.875 -0.035 -15.399 1.00 1.55 C ATOM 657 O LYS A 42 5.381 0.660 -14.519 1.00 1.50 O ATOM 658 CB LYS A 42 3.149 1.241 -16.665 1.00 1.64 C ATOM 659 CG LYS A 42 3.861 1.000 -17.999 1.00 2.00 C ATOM 660 CD LYS A 42 3.030 1.593 -19.138 1.00 2.06 C ATOM 661 CE LYS A 42 2.979 3.115 -18.997 1.00 2.75 C ATOM 662 NZ LYS A 42 1.671 3.618 -19.504 1.00 2.95 N ATOM 0 H LYS A 42 2.876 1.037 -13.938 1.00 1.40 H new ATOM 0 HA LYS A 42 3.061 -0.855 -16.218 1.00 1.55 H new ATOM 0 HB2 LYS A 42 2.080 1.371 -16.832 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.515 2.161 -16.209 1.00 1.64 H new ATOM 0 HG2 LYS A 42 4.851 1.456 -17.982 1.00 2.00 H new ATOM 0 HG3 LYS A 42 4.005 -0.069 -18.158 1.00 2.00 H new ATOM 0 HD2 LYS A 42 3.466 1.321 -20.099 1.00 2.06 H new ATOM 0 HD3 LYS A 42 2.021 1.182 -19.118 1.00 2.06 H new ATOM 0 HE2 LYS A 42 3.110 3.399 -17.953 1.00 2.75 H new ATOM 0 HE3 LYS A 42 3.797 3.570 -19.556 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 1.636 4.653 -19.408 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 1.564 3.359 -20.506 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 0.898 3.193 -18.953 1.00 2.95 H new ATOM 676 N THR A 43 5.561 -0.907 -16.121 1.00 1.64 N ATOM 677 CA THR A 43 6.992 -1.099 -15.906 1.00 1.67 C ATOM 678 C THR A 43 7.783 -0.497 -17.067 1.00 1.80 C ATOM 679 O THR A 43 7.238 0.246 -17.884 1.00 1.84 O ATOM 680 CB THR A 43 7.320 -2.593 -15.790 1.00 1.74 C ATOM 681 OG1 THR A 43 7.153 -3.211 -17.057 1.00 1.89 O ATOM 682 CG2 THR A 43 6.386 -3.251 -14.772 1.00 1.67 C ATOM 0 H THR A 43 5.158 -1.489 -16.855 1.00 1.64 H new ATOM 0 HA THR A 43 7.270 -0.598 -14.978 1.00 1.67 H new ATOM 0 HB THR A 43 8.351 -2.712 -15.458 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.364 -4.165 -16.986 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.623 -4.312 -14.693 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.516 -2.777 -13.799 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.352 -3.133 -15.097 1.00 1.67 H new ATOM 690 N LYS A 44 9.074 -0.821 -17.135 1.00 1.88 N ATOM 691 CA LYS A 44 9.921 -0.301 -18.205 1.00 2.01 C ATOM 692 C LYS A 44 10.051 -1.315 -19.342 1.00 2.17 C ATOM 693 O LYS A 44 11.037 -1.314 -20.078 1.00 2.32 O ATOM 694 CB LYS A 44 11.318 0.026 -17.671 1.00 2.03 C ATOM 695 CG LYS A 44 11.982 1.059 -18.584 1.00 2.23 C ATOM 696 CD LYS A 44 13.371 1.404 -18.041 1.00 2.47 C ATOM 697 CE LYS A 44 13.681 2.875 -18.329 1.00 2.77 C ATOM 698 NZ LYS A 44 13.085 3.725 -17.261 1.00 3.19 N ATOM 0 H LYS A 44 9.550 -1.432 -16.472 1.00 1.88 H new ATOM 0 HA LYS A 44 9.451 0.606 -18.585 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.249 0.414 -16.655 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.924 -0.879 -17.627 1.00 2.03 H new ATOM 0 HG2 LYS A 44 12.064 0.665 -19.597 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.368 1.958 -18.640 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.411 1.216 -16.968 1.00 2.47 H new ATOM 0 HD3 LYS A 44 14.123 0.765 -18.504 1.00 2.47 H new ATOM 0 HE2 LYS A 44 14.759 3.029 -18.372 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.279 3.159 -19.302 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 13.295 4.725 -17.455 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 12.055 3.585 -17.241 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 13.489 3.459 -16.340 1.00 3.19 H new ATOM 712 N LEU A 45 9.045 -2.177 -19.483 1.00 2.17 N ATOM 713 CA LEU A 45 9.062 -3.185 -20.540 1.00 2.34 C ATOM 714 C LEU A 45 7.858 -3.019 -21.474 1.00 2.39 C ATOM 715 O LEU A 45 7.482 -3.949 -22.186 1.00 2.52 O ATOM 716 CB LEU A 45 9.027 -4.588 -19.931 1.00 2.37 C ATOM 717 CG LEU A 45 10.452 -5.137 -19.816 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.563 -6.013 -18.566 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.775 -5.974 -21.055 1.00 2.68 C ATOM 0 H LEU A 45 8.218 -2.198 -18.886 1.00 2.17 H new ATOM 0 HA LEU A 45 9.979 -3.052 -21.113 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.559 -4.556 -18.947 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.421 -5.249 -20.551 1.00 2.37 H new ATOM 0 HG LEU A 45 11.156 -4.308 -19.742 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.577 -6.404 -18.484 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.331 -5.418 -17.683 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.860 -6.842 -18.639 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.789 -6.366 -20.975 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.071 -6.803 -21.128 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.696 -5.351 -21.946 1.00 2.68 H new ATOM 731 N ALA A 46 7.258 -1.828 -21.465 1.00 2.31 N ATOM 732 CA ALA A 46 6.101 -1.560 -22.318 1.00 2.37 C ATOM 733 C ALA A 46 4.952 -2.505 -21.979 1.00 2.36 C ATOM 734 O ALA A 46 4.183 -2.910 -22.851 1.00 2.48 O ATOM 735 CB ALA A 46 6.472 -1.733 -23.794 1.00 2.57 C ATOM 0 H ALA A 46 7.550 -1.042 -20.884 1.00 2.31 H new ATOM 0 HA ALA A 46 5.786 -0.532 -22.140 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.599 -1.530 -24.415 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.271 -1.038 -24.052 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.810 -2.755 -23.967 1.00 2.57 H new ATOM 741 N LYS A 47 4.838 -2.851 -20.698 1.00 2.22 N ATOM 742 CA LYS A 47 3.774 -3.749 -20.257 1.00 2.20 C ATOM 743 C LYS A 47 3.013 -3.141 -19.083 1.00 2.02 C ATOM 744 O LYS A 47 3.569 -2.382 -18.289 1.00 1.89 O ATOM 745 CB LYS A 47 4.352 -5.099 -19.829 1.00 2.26 C ATOM 746 CG LYS A 47 3.211 -6.088 -19.576 1.00 2.67 C ATOM 747 CD LYS A 47 3.661 -7.497 -19.965 1.00 2.87 C ATOM 748 CE LYS A 47 2.453 -8.436 -19.967 1.00 3.20 C ATOM 749 NZ LYS A 47 2.195 -8.916 -18.580 1.00 3.49 N ATOM 0 H LYS A 47 5.460 -2.528 -19.957 1.00 2.22 H new ATOM 0 HA LYS A 47 3.093 -3.896 -21.095 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.016 -5.484 -20.603 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.951 -4.980 -18.926 1.00 2.26 H new ATOM 0 HG2 LYS A 47 2.921 -6.064 -18.525 1.00 2.67 H new ATOM 0 HG3 LYS A 47 2.333 -5.802 -20.155 1.00 2.67 H new ATOM 0 HD2 LYS A 47 4.126 -7.483 -20.951 1.00 2.87 H new ATOM 0 HD3 LYS A 47 4.414 -7.857 -19.263 1.00 2.87 H new ATOM 0 HE2 LYS A 47 1.576 -7.917 -20.353 1.00 3.20 H new ATOM 0 HE3 LYS A 47 2.638 -9.283 -20.628 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 1.374 -9.554 -18.581 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 3.030 -9.426 -18.228 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 2.001 -8.103 -17.962 1.00 3.49 H new ATOM 763 N ASP A 48 1.733 -3.488 -18.983 1.00 2.03 N ATOM 764 CA ASP A 48 0.896 -2.977 -17.901 1.00 1.88 C ATOM 765 C ASP A 48 0.306 -4.134 -17.101 1.00 1.86 C ATOM 766 O ASP A 48 -0.011 -5.189 -17.648 1.00 2.00 O ATOM 767 CB ASP A 48 -0.250 -2.125 -18.456 1.00 1.92 C ATOM 768 CG ASP A 48 0.310 -1.059 -19.393 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.970 -1.425 -20.351 1.00 2.28 O ATOM 770 OD2 ASP A 48 0.067 0.110 -19.139 1.00 2.27 O ATOM 0 H ASP A 48 1.256 -4.115 -19.631 1.00 2.03 H new ATOM 0 HA ASP A 48 1.522 -2.361 -17.256 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.960 -2.756 -18.990 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.795 -1.654 -17.638 1.00 1.92 H new ATOM 775 N ILE A 49 0.161 -3.921 -15.797 1.00 1.70 N ATOM 776 CA ILE A 49 -0.394 -4.953 -14.926 1.00 1.69 C ATOM 777 C ILE A 49 -1.389 -4.334 -13.954 1.00 1.56 C ATOM 778 O ILE A 49 -1.361 -3.133 -13.685 1.00 1.46 O ATOM 779 CB ILE A 49 0.718 -5.660 -14.137 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.730 -6.258 -15.115 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.128 -6.787 -13.282 1.00 1.71 C ATOM 782 CD1 ILE A 49 2.688 -5.170 -15.598 1.00 2.11 C ATOM 0 H ILE A 49 0.416 -3.054 -15.324 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.901 -5.688 -15.551 1.00 1.69 H new ATOM 0 HB ILE A 49 1.206 -4.933 -13.487 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.289 -7.058 -14.630 1.00 1.80 H new ATOM 0 HG13 ILE A 49 1.210 -6.701 -15.965 1.00 1.80 H new ATOM 0 HG21 ILE A 49 0.927 -7.280 -12.728 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.596 -6.371 -12.582 1.00 1.71 H new ATOM 0 HG23 ILE A 49 -0.367 -7.513 -13.928 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.407 -5.601 -16.295 1.00 2.11 H new ATOM 0 HD12 ILE A 49 2.123 -4.384 -16.100 1.00 2.11 H new ATOM 0 HD13 ILE A 49 3.218 -4.747 -14.745 1.00 2.11 H new ATOM 794 N CYS A 50 -2.267 -5.176 -13.432 1.00 1.60 N ATOM 795 CA CYS A 50 -3.280 -4.720 -12.485 1.00 1.51 C ATOM 796 C CYS A 50 -2.802 -4.931 -11.054 1.00 1.38 C ATOM 797 O CYS A 50 -2.037 -5.851 -10.767 1.00 1.44 O ATOM 798 CB CYS A 50 -4.591 -5.479 -12.690 1.00 1.63 C ATOM 799 SG CYS A 50 -5.471 -4.790 -14.114 1.00 1.82 S ATOM 0 H CYS A 50 -2.301 -6.173 -13.644 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.448 -3.657 -12.661 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.389 -6.538 -12.851 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.210 -5.405 -11.796 1.00 1.63 H new ATOM 804 N ALA A 51 -3.264 -4.064 -10.159 1.00 1.23 N ATOM 805 CA ALA A 51 -2.876 -4.159 -8.752 1.00 1.13 C ATOM 806 C ALA A 51 -4.031 -3.753 -7.843 1.00 1.06 C ATOM 807 O ALA A 51 -4.936 -3.024 -8.249 1.00 1.05 O ATOM 808 CB ALA A 51 -1.681 -3.250 -8.469 1.00 1.03 C ATOM 0 H ALA A 51 -3.899 -3.296 -10.376 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.607 -5.196 -8.550 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.403 -3.331 -7.418 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.839 -3.552 -9.091 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.947 -2.218 -8.695 1.00 1.03 H new ATOM 814 N ASP A 52 -3.984 -4.233 -6.603 1.00 1.07 N ATOM 815 CA ASP A 52 -5.024 -3.917 -5.627 1.00 1.06 C ATOM 816 C ASP A 52 -4.516 -2.847 -4.651 1.00 0.96 C ATOM 817 O ASP A 52 -3.324 -2.797 -4.354 1.00 0.93 O ATOM 818 CB ASP A 52 -5.421 -5.175 -4.842 1.00 1.20 C ATOM 819 CG ASP A 52 -6.937 -5.226 -4.677 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.628 -4.862 -5.615 1.00 2.22 O ATOM 821 OD2 ASP A 52 -7.384 -5.630 -3.616 1.00 2.15 O ATOM 0 H ASP A 52 -3.242 -4.838 -6.251 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.897 -3.540 -6.160 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.073 -6.066 -5.365 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -4.940 -5.171 -3.864 1.00 1.20 H new ATOM 826 N PRO A 53 -5.403 -1.976 -4.140 1.00 0.98 N ATOM 827 CA PRO A 53 -4.992 -0.914 -3.201 1.00 1.00 C ATOM 828 C PRO A 53 -4.816 -1.403 -1.760 1.00 1.09 C ATOM 829 O PRO A 53 -4.533 -0.612 -0.860 1.00 1.21 O ATOM 830 CB PRO A 53 -6.148 0.073 -3.301 1.00 1.10 C ATOM 831 CG PRO A 53 -7.365 -0.708 -3.783 1.00 1.13 C ATOM 832 CD PRO A 53 -6.852 -1.987 -4.452 1.00 1.07 C ATOM 0 HA PRO A 53 -4.016 -0.500 -3.454 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.345 0.534 -2.333 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.908 0.878 -3.995 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.022 -0.949 -2.947 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.948 -0.114 -4.487 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.343 -2.875 -4.053 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.032 -1.979 -5.527 1.00 1.07 H new ATOM 840 N LYS A 54 -4.977 -2.709 -1.543 1.00 1.09 N ATOM 841 CA LYS A 54 -4.822 -3.266 -0.201 1.00 1.23 C ATOM 842 C LYS A 54 -3.559 -4.127 -0.104 1.00 1.25 C ATOM 843 O LYS A 54 -3.427 -4.950 0.803 1.00 1.42 O ATOM 844 CB LYS A 54 -6.036 -4.123 0.165 1.00 1.34 C ATOM 845 CG LYS A 54 -5.988 -4.464 1.657 1.00 1.87 C ATOM 846 CD LYS A 54 -7.408 -4.709 2.172 1.00 2.30 C ATOM 847 CE LYS A 54 -7.345 -5.478 3.493 1.00 2.83 C ATOM 848 NZ LYS A 54 -8.629 -6.203 3.708 1.00 3.39 N ATOM 0 H LYS A 54 -5.211 -3.390 -2.266 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.738 -2.430 0.494 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.956 -3.587 -0.067 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.041 -5.037 -0.428 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -5.374 -5.350 1.819 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -5.524 -3.649 2.212 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -7.923 -3.759 2.316 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -7.981 -5.274 1.437 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -6.515 -6.184 3.476 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -7.161 -4.790 4.318 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -8.586 -6.726 4.606 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -9.412 -5.519 3.742 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -8.786 -6.870 2.926 1.00 3.39 H new ATOM 862 N LYS A 55 -2.629 -3.935 -1.040 1.00 1.14 N ATOM 863 CA LYS A 55 -1.389 -4.706 -1.033 1.00 1.19 C ATOM 864 C LYS A 55 -0.248 -3.878 -0.445 1.00 1.18 C ATOM 865 O LYS A 55 -0.332 -2.653 -0.359 1.00 1.12 O ATOM 866 CB LYS A 55 -1.021 -5.138 -2.455 1.00 1.15 C ATOM 867 CG LYS A 55 -1.586 -6.537 -2.732 1.00 1.31 C ATOM 868 CD LYS A 55 -2.162 -6.590 -4.149 1.00 1.80 C ATOM 869 CE LYS A 55 -2.417 -8.046 -4.543 1.00 2.02 C ATOM 870 NZ LYS A 55 -3.662 -8.527 -3.883 1.00 2.31 N ATOM 0 H LYS A 55 -2.710 -3.262 -1.802 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.544 -5.591 -0.417 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.419 -4.425 -3.177 1.00 1.15 H new ATOM 0 HB3 LYS A 55 0.062 -5.142 -2.575 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -0.801 -7.285 -2.620 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -2.362 -6.777 -2.005 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -3.091 -6.021 -4.197 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -1.469 -6.128 -4.852 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -2.511 -8.130 -5.626 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -1.572 -8.668 -4.247 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -3.836 -9.517 -4.150 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -3.556 -8.461 -2.851 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -4.465 -7.940 -4.187 1.00 2.31 H new ATOM 884 N LYS A 56 0.817 -4.564 -0.040 1.00 1.29 N ATOM 885 CA LYS A 56 1.971 -3.888 0.541 1.00 1.34 C ATOM 886 C LYS A 56 2.864 -3.314 -0.552 1.00 1.24 C ATOM 887 O LYS A 56 3.345 -2.186 -0.451 1.00 1.23 O ATOM 888 CB LYS A 56 2.788 -4.860 1.395 1.00 1.51 C ATOM 889 CG LYS A 56 3.639 -4.072 2.393 1.00 2.15 C ATOM 890 CD LYS A 56 2.893 -3.964 3.726 1.00 2.42 C ATOM 891 CE LYS A 56 3.902 -3.982 4.877 1.00 3.16 C ATOM 892 NZ LYS A 56 3.216 -3.601 6.144 1.00 3.69 N ATOM 0 H LYS A 56 0.904 -5.578 -0.103 1.00 1.29 H new ATOM 0 HA LYS A 56 1.602 -3.076 1.168 1.00 1.34 H new ATOM 0 HB2 LYS A 56 2.123 -5.541 1.926 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.428 -5.471 0.758 1.00 1.51 H new ATOM 0 HG2 LYS A 56 4.599 -4.568 2.540 1.00 2.15 H new ATOM 0 HG3 LYS A 56 3.851 -3.077 2.001 1.00 2.15 H new ATOM 0 HD2 LYS A 56 2.309 -3.044 3.755 1.00 2.42 H new ATOM 0 HD3 LYS A 56 2.191 -4.791 3.830 1.00 2.42 H new ATOM 0 HE2 LYS A 56 4.342 -4.974 4.973 1.00 3.16 H new ATOM 0 HE3 LYS A 56 4.718 -3.290 4.670 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 3.901 -3.613 6.927 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 2.816 -2.646 6.048 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 2.452 -4.278 6.342 1.00 3.69 H new ATOM 906 N TRP A 57 3.079 -4.102 -1.600 1.00 1.22 N ATOM 907 CA TRP A 57 3.914 -3.655 -2.707 1.00 1.16 C ATOM 908 C TRP A 57 3.171 -2.615 -3.543 1.00 1.02 C ATOM 909 O TRP A 57 3.783 -1.731 -4.141 1.00 0.98 O ATOM 910 CB TRP A 57 4.346 -4.832 -3.594 1.00 1.22 C ATOM 911 CG TRP A 57 3.153 -5.529 -4.170 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.466 -6.525 -3.564 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.509 -5.314 -5.460 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.439 -6.930 -4.397 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.423 -6.214 -5.577 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.757 -4.433 -6.527 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.614 -6.240 -6.713 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.945 -4.456 -7.672 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.875 -5.358 -7.764 1.00 1.20 C ATOM 0 H TRP A 57 2.693 -5.040 -1.706 1.00 1.22 H new ATOM 0 HA TRP A 57 4.812 -3.203 -2.286 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.986 -4.471 -4.399 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.937 -5.536 -3.009 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.684 -6.936 -2.589 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.774 -7.668 -4.167 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.578 -3.734 -6.465 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.208 -6.937 -6.779 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.145 -3.775 -8.486 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.253 -5.371 -8.647 1.00 1.20 H new ATOM 930 N VAL A 58 1.843 -2.718 -3.560 1.00 0.97 N ATOM 931 CA VAL A 58 1.033 -1.765 -4.306 1.00 0.87 C ATOM 932 C VAL A 58 1.012 -0.434 -3.563 1.00 0.89 C ATOM 933 O VAL A 58 1.120 0.632 -4.167 1.00 0.88 O ATOM 934 CB VAL A 58 -0.405 -2.280 -4.475 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.249 -1.249 -5.240 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.379 -3.598 -5.254 1.00 0.93 C ATOM 0 H VAL A 58 1.314 -3.441 -3.073 1.00 0.97 H new ATOM 0 HA VAL A 58 1.471 -1.635 -5.296 1.00 0.87 H new ATOM 0 HB VAL A 58 -0.847 -2.439 -3.492 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.266 -1.624 -5.354 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.268 -0.311 -4.685 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.812 -1.080 -6.224 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.397 -3.968 -5.377 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.068 -3.432 -6.234 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.211 -4.333 -4.706 1.00 0.93 H new ATOM 946 N GLN A 59 0.878 -0.515 -2.242 1.00 0.99 N ATOM 947 CA GLN A 59 0.851 0.689 -1.415 1.00 1.08 C ATOM 948 C GLN A 59 2.170 1.433 -1.551 1.00 1.13 C ATOM 949 O GLN A 59 2.202 2.646 -1.759 1.00 1.21 O ATOM 950 CB GLN A 59 0.618 0.334 0.055 1.00 1.22 C ATOM 951 CG GLN A 59 0.378 1.614 0.858 1.00 1.67 C ATOM 952 CD GLN A 59 0.776 1.385 2.311 1.00 2.01 C ATOM 953 OE1 GLN A 59 1.743 0.676 2.593 1.00 2.67 O ATOM 954 NE2 GLN A 59 0.081 1.949 3.261 1.00 2.31 N ATOM 0 H GLN A 59 0.787 -1.390 -1.726 1.00 0.99 H new ATOM 0 HA GLN A 59 0.032 1.322 -1.756 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.240 -0.332 0.148 1.00 1.22 H new ATOM 0 HB3 GLN A 59 1.481 -0.201 0.452 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.958 2.435 0.436 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -0.672 1.902 0.798 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -0.720 2.536 3.027 1.00 2.31 H new ATOM 0 HE22 GLN A 59 0.339 1.803 4.237 1.00 2.31 H new ATOM 963 N ASP A 60 3.258 0.683 -1.458 1.00 1.13 N ATOM 964 CA ASP A 60 4.579 1.274 -1.604 1.00 1.20 C ATOM 965 C ASP A 60 4.750 1.775 -3.035 1.00 1.12 C ATOM 966 O ASP A 60 5.403 2.787 -3.284 1.00 1.20 O ATOM 967 CB ASP A 60 5.670 0.243 -1.292 1.00 1.26 C ATOM 968 CG ASP A 60 6.814 0.914 -0.538 1.00 1.41 C ATOM 969 OD1 ASP A 60 7.705 1.430 -1.192 1.00 1.87 O ATOM 970 OD2 ASP A 60 6.781 0.901 0.681 1.00 1.75 O ATOM 0 H ASP A 60 3.254 -0.322 -1.285 1.00 1.13 H new ATOM 0 HA ASP A 60 4.672 2.104 -0.903 1.00 1.20 H new ATOM 0 HB2 ASP A 60 5.256 -0.569 -0.695 1.00 1.26 H new ATOM 0 HB3 ASP A 60 6.041 -0.199 -2.217 1.00 1.26 H new ATOM 975 N SER A 61 4.138 1.049 -3.970 1.00 1.01 N ATOM 976 CA SER A 61 4.206 1.415 -5.378 1.00 0.96 C ATOM 977 C SER A 61 3.517 2.755 -5.610 1.00 0.98 C ATOM 978 O SER A 61 4.107 3.684 -6.162 1.00 1.05 O ATOM 979 CB SER A 61 3.535 0.347 -6.242 1.00 0.90 C ATOM 980 OG SER A 61 4.518 -0.577 -6.693 1.00 0.96 O ATOM 0 H SER A 61 3.593 0.209 -3.776 1.00 1.01 H new ATOM 0 HA SER A 61 5.257 1.494 -5.658 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.767 -0.172 -5.668 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.037 0.811 -7.094 1.00 0.90 H new ATOM 0 HG SER A 61 4.611 -1.301 -6.039 1.00 0.96 H new ATOM 986 N MET A 62 2.260 2.847 -5.183 1.00 0.97 N ATOM 987 CA MET A 62 1.508 4.087 -5.354 1.00 1.03 C ATOM 988 C MET A 62 2.164 5.215 -4.567 1.00 1.17 C ATOM 989 O MET A 62 2.258 6.345 -5.042 1.00 1.25 O ATOM 990 CB MET A 62 0.053 3.920 -4.895 1.00 1.03 C ATOM 991 CG MET A 62 0.010 3.506 -3.421 1.00 1.58 C ATOM 992 SD MET A 62 -1.706 3.216 -2.926 1.00 1.92 S ATOM 993 CE MET A 62 -1.828 4.565 -1.726 1.00 1.85 C ATOM 0 H MET A 62 1.748 2.093 -4.724 1.00 0.97 H new ATOM 0 HA MET A 62 1.511 4.335 -6.415 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.490 4.855 -5.034 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.445 3.168 -5.507 1.00 1.03 H new ATOM 0 HG2 MET A 62 0.601 2.603 -3.268 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.452 4.285 -2.800 1.00 1.58 H new ATOM 0 HE1 MET A 62 -2.826 4.573 -1.288 1.00 1.85 H new ATOM 0 HE2 MET A 62 -1.087 4.420 -0.939 1.00 1.85 H new ATOM 0 HE3 MET A 62 -1.644 5.515 -2.227 1.00 1.85 H new ATOM 1003 N LYS A 63 2.630 4.892 -3.363 1.00 1.24 N ATOM 1004 CA LYS A 63 3.288 5.887 -2.524 1.00 1.40 C ATOM 1005 C LYS A 63 4.603 6.314 -3.163 1.00 1.44 C ATOM 1006 O LYS A 63 4.990 7.481 -3.113 1.00 1.58 O ATOM 1007 CB LYS A 63 3.569 5.318 -1.132 1.00 1.47 C ATOM 1008 CG LYS A 63 3.792 6.466 -0.147 1.00 1.72 C ATOM 1009 CD LYS A 63 4.751 6.014 0.956 1.00 1.92 C ATOM 1010 CE LYS A 63 4.507 6.845 2.217 1.00 2.24 C ATOM 1011 NZ LYS A 63 5.097 6.146 3.394 1.00 2.73 N ATOM 0 H LYS A 63 2.565 3.961 -2.951 1.00 1.24 H new ATOM 0 HA LYS A 63 2.625 6.747 -2.430 1.00 1.40 H new ATOM 0 HB2 LYS A 63 2.733 4.701 -0.804 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.448 4.674 -1.161 1.00 1.47 H new ATOM 0 HG2 LYS A 63 4.202 7.331 -0.668 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.842 6.776 0.287 1.00 1.72 H new ATOM 0 HD2 LYS A 63 4.602 4.956 1.171 1.00 1.92 H new ATOM 0 HD3 LYS A 63 5.783 6.130 0.625 1.00 1.92 H new ATOM 0 HE2 LYS A 63 4.953 7.833 2.106 1.00 2.24 H new ATOM 0 HE3 LYS A 63 3.438 6.993 2.367 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 4.932 6.710 4.252 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 4.652 5.212 3.502 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 6.120 6.027 3.250 1.00 2.73 H new ATOM 1025 N TYR A 64 5.279 5.346 -3.774 1.00 1.34 N ATOM 1026 CA TYR A 64 6.551 5.608 -4.438 1.00 1.39 C ATOM 1027 C TYR A 64 6.337 6.572 -5.603 1.00 1.43 C ATOM 1028 O TYR A 64 7.017 7.591 -5.720 1.00 1.56 O ATOM 1029 CB TYR A 64 7.153 4.283 -4.942 1.00 1.30 C ATOM 1030 CG TYR A 64 8.398 4.528 -5.769 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.492 5.204 -5.216 1.00 1.54 C ATOM 1032 CD2 TYR A 64 8.451 4.074 -7.091 1.00 1.43 C ATOM 1033 CE1 TYR A 64 10.639 5.426 -5.989 1.00 1.59 C ATOM 1034 CE2 TYR A 64 9.594 4.295 -7.863 1.00 1.50 C ATOM 1035 CZ TYR A 64 10.690 4.971 -7.314 1.00 1.48 C ATOM 1036 OH TYR A 64 11.820 5.190 -8.075 1.00 1.57 O ATOM 0 H TYR A 64 4.968 4.376 -3.823 1.00 1.34 H new ATOM 0 HA TYR A 64 7.244 6.064 -3.730 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.397 3.645 -4.093 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.415 3.749 -5.540 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.452 5.554 -4.195 1.00 1.54 H new ATOM 0 HD2 TYR A 64 7.607 3.552 -7.516 1.00 1.43 H new ATOM 0 HE1 TYR A 64 11.484 5.948 -5.564 1.00 1.59 H new ATOM 0 HE2 TYR A 64 9.632 3.944 -8.884 1.00 1.50 H new ATOM 0 HH TYR A 64 11.691 4.810 -8.969 1.00 1.57 H new ATOM 1046 N LEU A 65 5.385 6.236 -6.459 1.00 1.34 N ATOM 1047 CA LEU A 65 5.085 7.077 -7.608 1.00 1.41 C ATOM 1048 C LEU A 65 4.459 8.383 -7.143 1.00 1.53 C ATOM 1049 O LEU A 65 4.764 9.459 -7.658 1.00 1.67 O ATOM 1050 CB LEU A 65 4.132 6.354 -8.556 1.00 1.32 C ATOM 1051 CG LEU A 65 4.910 5.276 -9.308 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.945 4.394 -10.099 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.894 5.947 -10.263 1.00 1.41 C ATOM 0 H LEU A 65 4.812 5.396 -6.382 1.00 1.34 H new ATOM 0 HA LEU A 65 6.013 7.293 -8.138 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.311 5.906 -7.996 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.691 7.061 -9.259 1.00 1.32 H new ATOM 0 HG LEU A 65 5.453 4.655 -8.596 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.507 3.628 -10.633 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.243 3.918 -9.415 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.396 5.006 -10.815 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.454 5.184 -10.804 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.347 6.567 -10.973 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.585 6.570 -9.695 1.00 1.41 H new ATOM 1065 N ASP A 66 3.588 8.271 -6.151 1.00 1.50 N ATOM 1066 CA ASP A 66 2.922 9.444 -5.594 1.00 1.63 C ATOM 1067 C ASP A 66 3.946 10.395 -4.979 1.00 1.79 C ATOM 1068 O ASP A 66 3.743 11.608 -4.946 1.00 1.95 O ATOM 1069 CB ASP A 66 1.916 9.041 -4.513 1.00 1.59 C ATOM 1070 CG ASP A 66 0.631 8.546 -5.167 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.723 7.920 -6.209 1.00 1.79 O ATOM 1072 OD2 ASP A 66 -0.427 8.802 -4.615 1.00 1.88 O ATOM 0 H ASP A 66 3.326 7.387 -5.716 1.00 1.50 H new ATOM 0 HA ASP A 66 2.396 9.942 -6.409 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.339 8.259 -3.882 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.702 9.892 -3.866 1.00 1.59 H new ATOM 1077 N GLN A 67 5.052 9.835 -4.490 1.00 1.77 N ATOM 1078 CA GLN A 67 6.095 10.655 -3.880 1.00 1.93 C ATOM 1079 C GLN A 67 6.671 11.630 -4.903 1.00 1.94 C ATOM 1080 O GLN A 67 7.095 12.733 -4.560 1.00 1.94 O ATOM 1081 CB GLN A 67 7.222 9.773 -3.333 1.00 1.99 C ATOM 1082 CG GLN A 67 6.954 9.456 -1.860 1.00 2.39 C ATOM 1083 CD GLN A 67 7.316 10.665 -1.005 1.00 2.65 C ATOM 1084 OE1 GLN A 67 8.438 11.167 -1.071 1.00 3.11 O ATOM 1085 NE2 GLN A 67 6.424 11.168 -0.197 1.00 3.00 N ATOM 0 H GLN A 67 5.246 8.834 -4.504 1.00 1.77 H new ATOM 0 HA GLN A 67 5.647 11.215 -3.059 1.00 1.93 H new ATOM 0 HB2 GLN A 67 7.287 8.850 -3.909 1.00 1.99 H new ATOM 0 HB3 GLN A 67 8.180 10.282 -3.438 1.00 1.99 H new ATOM 0 HG2 GLN A 67 5.905 9.198 -1.718 1.00 2.39 H new ATOM 0 HG3 GLN A 67 7.540 8.590 -1.551 1.00 2.39 H new ATOM 0 HE21 GLN A 67 5.494 10.753 -0.142 1.00 3.00 H new ATOM 0 HE22 GLN A 67 6.656 11.977 0.380 1.00 3.00 H new