USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 505 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 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= -0.264 X(o=-0.26,f=-0.18) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0827 USER MOD Single : A 26 TYR OH : rot 14:sc= 1.2 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 170:sc= -0.0253 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot -160:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.0485 X(o=-0.049,f=-0.45) USER MOD Single : A 37 LYS NZ :NH3+ -109:sc= -1.22 (180deg=-1.48) 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+ -165:sc= 0 (180deg=-0.0807) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -152:sc= -0.996 (180deg=-2.54!) 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= -0.0192 K(o=-0.019,f=-1.5) USER MOD Single : A 61 SER OG : rot 91:sc= 0.389 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.831 -3.175 -14.378 1.00 1.73 N ATOM 114 CA CYS A 10 -8.735 -4.044 -13.957 1.00 1.73 C ATOM 115 C CYS A 10 -9.283 -5.297 -13.276 1.00 1.76 C ATOM 116 O CYS A 10 -9.950 -5.221 -12.245 1.00 2.04 O ATOM 117 CB CYS A 10 -7.804 -3.298 -12.983 1.00 1.70 C ATOM 118 SG CYS A 10 -6.177 -3.040 -13.742 1.00 2.06 S ATOM 0 HA CYS A 10 -8.170 -4.334 -14.842 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.243 -2.338 -12.713 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.697 -3.870 -12.061 1.00 1.70 H new ATOM 123 N PHE A 11 -8.986 -6.451 -13.868 1.00 1.84 N ATOM 124 CA PHE A 11 -9.444 -7.721 -13.314 1.00 1.87 C ATOM 125 C PHE A 11 -8.249 -8.599 -12.957 1.00 1.89 C ATOM 126 O PHE A 11 -7.173 -8.475 -13.542 1.00 2.03 O ATOM 127 CB PHE A 11 -10.327 -8.462 -14.321 1.00 2.02 C ATOM 128 CG PHE A 11 -11.587 -7.668 -14.571 1.00 2.03 C ATOM 129 CD1 PHE A 11 -12.401 -7.285 -13.496 1.00 2.35 C ATOM 130 CD2 PHE A 11 -11.943 -7.313 -15.878 1.00 2.39 C ATOM 131 CE1 PHE A 11 -13.570 -6.550 -13.731 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.111 -6.578 -16.112 1.00 2.43 C ATOM 133 CZ PHE A 11 -13.924 -6.196 -15.039 1.00 2.16 C ATOM 0 H PHE A 11 -8.436 -6.533 -14.723 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.025 -7.509 -12.417 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -9.786 -8.608 -15.256 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -10.578 -9.452 -13.940 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.127 -7.556 -12.487 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -11.316 -7.607 -16.707 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -14.199 -6.256 -12.903 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -13.385 -6.306 -17.121 1.00 2.43 H new ATOM 0 HZ PHE A 11 -14.825 -5.628 -15.220 1.00 2.16 H new ATOM 143 N ASN A 12 -8.446 -9.485 -11.982 1.00 1.97 N ATOM 144 CA ASN A 12 -7.373 -10.378 -11.547 1.00 2.02 C ATOM 145 C ASN A 12 -6.199 -9.567 -11.006 1.00 1.88 C ATOM 146 O ASN A 12 -5.225 -9.306 -11.713 1.00 1.90 O ATOM 147 CB ASN A 12 -6.887 -11.249 -12.708 1.00 2.19 C ATOM 148 CG ASN A 12 -6.140 -12.459 -12.157 1.00 2.61 C ATOM 149 OD1 ASN A 12 -4.909 -12.490 -12.159 1.00 3.12 O ATOM 150 ND2 ASN A 12 -6.818 -13.466 -11.678 1.00 3.11 N ATOM 0 H ASN A 12 -9.328 -9.603 -11.483 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.769 -11.021 -10.761 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.734 -11.575 -13.312 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -6.233 -10.671 -13.362 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -6.328 -14.279 -11.305 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -7.838 -13.440 -11.677 1.00 3.11 H new ATOM 157 N LEU A 13 -6.305 -9.170 -9.741 1.00 1.77 N ATOM 158 CA LEU A 13 -5.253 -8.383 -9.104 1.00 1.64 C ATOM 159 C LEU A 13 -3.942 -9.162 -9.079 1.00 1.72 C ATOM 160 O LEU A 13 -3.923 -10.370 -8.844 1.00 1.94 O ATOM 161 CB LEU A 13 -5.648 -8.024 -7.672 1.00 1.56 C ATOM 162 CG LEU A 13 -6.956 -7.233 -7.691 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.584 -7.258 -6.299 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.672 -5.784 -8.097 1.00 1.39 C ATOM 0 H LEU A 13 -7.103 -9.378 -9.140 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.119 -7.470 -9.684 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.766 -8.930 -7.077 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.860 -7.435 -7.202 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.642 -7.682 -8.409 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.517 -6.694 -6.311 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.787 -8.289 -6.010 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -6.897 -6.808 -5.582 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.605 -5.220 -8.110 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -5.986 -5.333 -7.380 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.223 -5.766 -9.090 1.00 1.39 H new ATOM 176 N ALA A 14 -2.845 -8.452 -9.326 1.00 1.59 N ATOM 177 CA ALA A 14 -1.527 -9.081 -9.333 1.00 1.66 C ATOM 178 C ALA A 14 -1.162 -9.568 -7.935 1.00 1.65 C ATOM 179 O ALA A 14 -1.507 -8.942 -6.933 1.00 1.57 O ATOM 180 CB ALA A 14 -0.466 -8.086 -9.806 1.00 1.59 C ATOM 0 H ALA A 14 -2.841 -7.451 -9.522 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.561 -9.930 -10.016 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.511 -8.569 -9.806 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.705 -7.751 -10.815 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.447 -7.228 -9.134 1.00 1.59 H new ATOM 186 N ASN A 15 -0.455 -10.694 -7.880 1.00 1.79 N ATOM 187 CA ASN A 15 -0.043 -11.258 -6.598 1.00 1.82 C ATOM 188 C ASN A 15 1.412 -10.906 -6.312 1.00 1.80 C ATOM 189 O ASN A 15 1.727 -10.274 -5.304 1.00 1.76 O ATOM 190 CB ASN A 15 -0.198 -12.780 -6.606 1.00 2.04 C ATOM 191 CG ASN A 15 -1.638 -13.142 -6.956 1.00 2.36 C ATOM 192 OD1 ASN A 15 -1.946 -13.445 -8.109 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.547 -13.131 -6.021 1.00 2.78 N ATOM 0 H ASN A 15 -0.159 -11.228 -8.697 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.681 -10.836 -5.821 1.00 1.82 H new ATOM 0 HB2 ASN A 15 0.486 -13.222 -7.330 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.064 -13.188 -5.630 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -3.512 -13.373 -6.245 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -2.293 -12.880 -5.066 1.00 2.78 H new ATOM 200 N ARG A 16 2.291 -11.318 -7.216 1.00 1.88 N ATOM 201 CA ARG A 16 3.716 -11.040 -7.063 1.00 1.89 C ATOM 202 C ARG A 16 3.963 -9.534 -7.093 1.00 1.70 C ATOM 203 O ARG A 16 3.534 -8.841 -8.014 1.00 1.66 O ATOM 204 CB ARG A 16 4.516 -11.702 -8.188 1.00 2.03 C ATOM 205 CG ARG A 16 4.976 -13.090 -7.740 1.00 2.27 C ATOM 206 CD ARG A 16 5.324 -13.934 -8.967 1.00 2.52 C ATOM 207 NE ARG A 16 4.110 -14.334 -9.680 1.00 3.05 N ATOM 208 CZ ARG A 16 4.106 -15.333 -10.576 1.00 3.51 C ATOM 209 NH1 ARG A 16 5.201 -15.996 -10.860 1.00 3.65 N ATOM 210 NH2 ARG A 16 2.992 -15.648 -11.178 1.00 4.27 N ATOM 0 H ARG A 16 2.047 -11.842 -8.057 1.00 1.88 H new ATOM 0 HA ARG A 16 4.041 -11.446 -6.105 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.903 -11.783 -9.085 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.378 -11.087 -8.446 1.00 2.03 H new ATOM 0 HG2 ARG A 16 5.844 -13.004 -7.087 1.00 2.27 H new ATOM 0 HG3 ARG A 16 4.190 -13.576 -7.162 1.00 2.27 H new ATOM 0 HD2 ARG A 16 5.973 -13.366 -9.634 1.00 2.52 H new ATOM 0 HD3 ARG A 16 5.880 -14.820 -8.660 1.00 2.52 H new ATOM 0 HE ARG A 16 3.239 -13.838 -9.490 1.00 3.05 H new ATOM 0 HH11 ARG A 16 6.077 -15.756 -10.397 1.00 3.65 H new ATOM 0 HH12 ARG A 16 5.176 -16.752 -11.544 1.00 3.65 H new ATOM 0 HH21 ARG A 16 2.135 -15.137 -10.966 1.00 4.27 H new ATOM 0 HH22 ARG A 16 2.978 -16.406 -11.861 1.00 4.27 H new ATOM 224 N LYS A 17 4.654 -9.037 -6.071 1.00 1.67 N ATOM 225 CA LYS A 17 4.946 -7.608 -5.988 1.00 1.53 C ATOM 226 C LYS A 17 5.781 -7.154 -7.181 1.00 1.51 C ATOM 227 O LYS A 17 6.696 -7.850 -7.622 1.00 1.61 O ATOM 228 CB LYS A 17 5.704 -7.280 -4.698 1.00 1.59 C ATOM 229 CG LYS A 17 6.905 -8.223 -4.540 1.00 1.98 C ATOM 230 CD LYS A 17 6.616 -9.249 -3.441 1.00 2.07 C ATOM 231 CE LYS A 17 7.438 -10.514 -3.693 1.00 2.71 C ATOM 232 NZ LYS A 17 7.098 -11.539 -2.666 1.00 3.18 N ATOM 0 H LYS A 17 5.018 -9.593 -5.298 1.00 1.67 H new ATOM 0 HA LYS A 17 3.992 -7.080 -5.992 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.045 -6.245 -4.720 1.00 1.59 H new ATOM 0 HB3 LYS A 17 5.038 -7.379 -3.840 1.00 1.59 H new ATOM 0 HG2 LYS A 17 7.106 -8.732 -5.482 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.798 -7.651 -4.290 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.863 -8.831 -2.465 1.00 2.07 H new ATOM 0 HD3 LYS A 17 5.553 -9.491 -3.425 1.00 2.07 H new ATOM 0 HE2 LYS A 17 7.233 -10.901 -4.691 1.00 2.71 H new ATOM 0 HE3 LYS A 17 8.503 -10.283 -3.653 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 7.656 -12.400 -2.836 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.315 -11.167 -1.719 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 6.085 -11.766 -2.725 1.00 3.18 H new ATOM 246 N ILE A 18 5.455 -5.970 -7.692 1.00 1.40 N ATOM 247 CA ILE A 18 6.176 -5.410 -8.831 1.00 1.41 C ATOM 248 C ILE A 18 7.360 -4.571 -8.332 1.00 1.34 C ATOM 249 O ILE A 18 7.229 -3.850 -7.343 1.00 1.25 O ATOM 250 CB ILE A 18 5.236 -4.526 -9.659 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.013 -5.345 -10.078 1.00 1.44 C ATOM 252 CG2 ILE A 18 5.956 -4.016 -10.909 1.00 1.42 C ATOM 253 CD1 ILE A 18 2.987 -4.429 -10.749 1.00 1.39 C ATOM 0 H ILE A 18 4.700 -5.382 -7.338 1.00 1.40 H new ATOM 0 HA ILE A 18 6.545 -6.225 -9.454 1.00 1.41 H new ATOM 0 HB ILE A 18 4.924 -3.673 -9.056 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.311 -6.138 -10.764 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.570 -5.827 -9.207 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.278 -3.389 -11.489 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.828 -3.432 -10.614 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.276 -4.863 -11.516 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.117 -5.014 -11.047 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.680 -3.652 -10.049 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.433 -3.967 -11.630 1.00 1.39 H new ATOM 265 N PRO A 19 8.532 -4.644 -8.993 1.00 1.42 N ATOM 266 CA PRO A 19 9.707 -3.863 -8.559 1.00 1.41 C ATOM 267 C PRO A 19 9.596 -2.381 -8.902 1.00 1.34 C ATOM 268 O PRO A 19 8.861 -1.985 -9.806 1.00 1.33 O ATOM 269 CB PRO A 19 10.849 -4.525 -9.315 1.00 1.55 C ATOM 270 CG PRO A 19 10.239 -5.221 -10.523 1.00 1.63 C ATOM 271 CD PRO A 19 8.766 -5.484 -10.194 1.00 1.56 C ATOM 0 HA PRO A 19 9.833 -3.871 -7.476 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.585 -3.784 -9.628 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.368 -5.242 -8.679 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.330 -4.598 -11.413 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.760 -6.155 -10.733 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.112 -5.199 -11.018 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.581 -6.539 -9.990 1.00 1.56 H new ATOM 279 N LEU A 20 10.331 -1.571 -8.149 1.00 1.32 N ATOM 280 CA LEU A 20 10.313 -0.124 -8.349 1.00 1.31 C ATOM 281 C LEU A 20 11.210 0.284 -9.512 1.00 1.40 C ATOM 282 O LEU A 20 10.842 1.125 -10.333 1.00 1.43 O ATOM 283 CB LEU A 20 10.786 0.593 -7.080 1.00 1.31 C ATOM 284 CG LEU A 20 9.984 0.092 -5.875 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.536 0.726 -4.597 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.509 0.478 -6.041 1.00 1.19 C ATOM 0 H LEU A 20 10.944 -1.888 -7.398 1.00 1.32 H new ATOM 0 HA LEU A 20 9.287 0.164 -8.577 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.849 0.411 -6.923 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.660 1.670 -7.191 1.00 1.31 H new ATOM 0 HG LEU A 20 10.068 -0.993 -5.810 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.966 0.370 -3.739 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.583 0.450 -4.477 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.452 1.811 -4.664 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.940 0.120 -5.182 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.422 1.562 -6.108 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.115 0.026 -6.951 1.00 1.19 H new ATOM 298 N GLN A 21 12.395 -0.313 -9.570 1.00 1.48 N ATOM 299 CA GLN A 21 13.348 0.001 -10.633 1.00 1.59 C ATOM 300 C GLN A 21 12.747 -0.281 -12.008 1.00 1.61 C ATOM 301 O GLN A 21 13.095 0.364 -12.997 1.00 1.69 O ATOM 302 CB GLN A 21 14.625 -0.823 -10.467 1.00 1.68 C ATOM 303 CG GLN A 21 15.698 -0.303 -11.426 1.00 1.78 C ATOM 304 CD GLN A 21 16.192 1.058 -10.948 1.00 1.91 C ATOM 305 OE1 GLN A 21 16.131 2.042 -11.685 1.00 2.31 O ATOM 306 NE2 GLN A 21 16.686 1.173 -9.745 1.00 2.28 N ATOM 0 H GLN A 21 12.719 -1.011 -8.901 1.00 1.48 H new ATOM 0 HA GLN A 21 13.586 1.062 -10.560 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.980 -0.759 -9.438 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.421 -1.874 -10.669 1.00 1.68 H new ATOM 0 HG2 GLN A 21 16.529 -1.007 -11.475 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.291 -0.220 -12.434 1.00 1.78 H new ATOM 0 HE21 GLN A 21 16.737 0.358 -9.134 1.00 2.28 H new ATOM 0 HE22 GLN A 21 17.021 2.078 -9.416 1.00 2.28 H new ATOM 315 N ARG A 22 11.841 -1.252 -12.059 1.00 1.58 N ATOM 316 CA ARG A 22 11.194 -1.610 -13.318 1.00 1.64 C ATOM 317 C ARG A 22 9.918 -0.794 -13.542 1.00 1.57 C ATOM 318 O ARG A 22 9.376 -0.772 -14.646 1.00 1.65 O ATOM 319 CB ARG A 22 10.833 -3.096 -13.322 1.00 1.67 C ATOM 320 CG ARG A 22 10.776 -3.604 -14.763 1.00 1.81 C ATOM 321 CD ARG A 22 12.129 -4.204 -15.148 1.00 2.19 C ATOM 322 NE ARG A 22 12.141 -5.650 -14.910 1.00 2.69 N ATOM 323 CZ ARG A 22 13.061 -6.455 -15.462 1.00 3.31 C ATOM 324 NH1 ARG A 22 13.999 -5.980 -16.246 1.00 3.61 N ATOM 325 NH2 ARG A 22 13.022 -7.736 -15.214 1.00 4.07 N ATOM 0 H ARG A 22 11.540 -1.800 -11.253 1.00 1.58 H new ATOM 0 HA ARG A 22 11.899 -1.392 -14.121 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.572 -3.662 -12.755 1.00 1.67 H new ATOM 0 HB3 ARG A 22 9.871 -3.249 -12.833 1.00 1.67 H new ATOM 0 HG2 ARG A 22 9.992 -4.354 -14.864 1.00 1.81 H new ATOM 0 HG3 ARG A 22 10.524 -2.786 -15.438 1.00 1.81 H new ATOM 0 HD2 ARG A 22 12.336 -4.002 -16.199 1.00 2.19 H new ATOM 0 HD3 ARG A 22 12.921 -3.729 -14.569 1.00 2.19 H new ATOM 0 HE ARG A 22 11.427 -6.057 -14.306 1.00 2.69 H new ATOM 0 HH11 ARG A 22 14.039 -4.981 -16.446 1.00 3.61 H new ATOM 0 HH12 ARG A 22 14.689 -6.610 -16.655 1.00 3.61 H new ATOM 0 HH21 ARG A 22 12.297 -8.116 -14.606 1.00 4.07 H new ATOM 0 HH22 ARG A 22 13.717 -8.357 -15.629 1.00 4.07 H new ATOM 339 N LEU A 23 9.434 -0.131 -12.489 1.00 1.46 N ATOM 340 CA LEU A 23 8.213 0.666 -12.602 1.00 1.41 C ATOM 341 C LEU A 23 8.458 1.944 -13.396 1.00 1.51 C ATOM 342 O LEU A 23 9.533 2.542 -13.337 1.00 1.58 O ATOM 343 CB LEU A 23 7.685 1.037 -11.210 1.00 1.30 C ATOM 344 CG LEU A 23 6.531 0.107 -10.830 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.179 0.304 -9.349 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.312 0.436 -11.696 1.00 1.22 C ATOM 0 H LEU A 23 9.862 -0.130 -11.563 1.00 1.46 H new ATOM 0 HA LEU A 23 7.475 0.060 -13.127 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.485 0.958 -10.474 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.347 2.073 -11.203 1.00 1.30 H new ATOM 0 HG LEU A 23 6.827 -0.929 -10.994 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.357 -0.359 -9.079 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.049 0.072 -8.734 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.881 1.339 -9.180 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.487 -0.224 -11.429 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.016 1.472 -11.530 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.564 0.295 -12.747 1.00 1.22 H new ATOM 358 N GLU A 24 7.431 2.357 -14.132 1.00 1.55 N ATOM 359 CA GLU A 24 7.509 3.572 -14.937 1.00 1.66 C ATOM 360 C GLU A 24 6.431 4.563 -14.502 1.00 1.63 C ATOM 361 O GLU A 24 6.678 5.766 -14.400 1.00 1.71 O ATOM 362 CB GLU A 24 7.320 3.248 -16.420 1.00 1.79 C ATOM 363 CG GLU A 24 7.726 4.458 -17.264 1.00 2.10 C ATOM 364 CD GLU A 24 9.231 4.427 -17.503 1.00 2.48 C ATOM 365 OE1 GLU A 24 9.966 4.679 -16.562 1.00 3.03 O ATOM 366 OE2 GLU A 24 9.629 4.154 -18.623 1.00 2.89 O ATOM 0 H GLU A 24 6.537 1.870 -14.188 1.00 1.55 H new ATOM 0 HA GLU A 24 8.494 4.014 -14.788 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.923 2.382 -16.693 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.280 2.987 -16.616 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.195 4.446 -18.216 1.00 2.10 H new ATOM 0 HG3 GLU A 24 7.446 5.380 -16.755 1.00 2.10 H new ATOM 373 N SER A 25 5.231 4.043 -14.247 1.00 1.54 N ATOM 374 CA SER A 25 4.114 4.883 -13.821 1.00 1.52 C ATOM 375 C SER A 25 2.881 4.019 -13.570 1.00 1.41 C ATOM 376 O SER A 25 2.762 2.920 -14.111 1.00 1.40 O ATOM 377 CB SER A 25 3.787 5.927 -14.890 1.00 1.67 C ATOM 378 OG SER A 25 4.165 5.427 -16.166 1.00 2.07 O ATOM 0 H SER A 25 5.009 3.051 -14.327 1.00 1.54 H new ATOM 0 HA SER A 25 4.400 5.393 -12.901 1.00 1.52 H new ATOM 0 HB2 SER A 25 2.721 6.156 -14.877 1.00 1.67 H new ATOM 0 HB3 SER A 25 4.315 6.857 -14.680 1.00 1.67 H new ATOM 0 HG SER A 25 3.955 6.093 -16.854 1.00 2.07 H new ATOM 384 N TYR A 26 1.966 4.521 -12.741 1.00 1.39 N ATOM 385 CA TYR A 26 0.752 3.768 -12.433 1.00 1.30 C ATOM 386 C TYR A 26 -0.497 4.552 -12.850 1.00 1.36 C ATOM 387 O TYR A 26 -0.420 5.724 -13.219 1.00 1.44 O ATOM 388 CB TYR A 26 0.706 3.413 -10.928 1.00 1.15 C ATOM 389 CG TYR A 26 0.265 4.595 -10.082 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.215 5.497 -9.591 1.00 1.57 C ATOM 391 CD2 TYR A 26 -1.092 4.778 -9.789 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.810 6.583 -8.808 1.00 1.62 C ATOM 393 CE2 TYR A 26 -1.497 5.865 -9.005 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.546 6.767 -8.514 1.00 1.19 C ATOM 395 OH TYR A 26 -0.946 7.838 -7.740 1.00 1.28 O ATOM 0 H TYR A 26 2.039 5.427 -12.279 1.00 1.39 H new ATOM 0 HA TYR A 26 0.768 2.839 -13.004 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.021 2.579 -10.772 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.692 3.081 -10.603 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.262 5.355 -9.817 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.825 4.081 -10.167 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.544 7.280 -8.430 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -2.543 6.008 -8.779 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.211 8.482 -7.667 1.00 1.28 H new ATOM 405 N ARG A 27 -1.644 3.885 -12.786 1.00 1.34 N ATOM 406 CA ARG A 27 -2.907 4.519 -13.157 1.00 1.42 C ATOM 407 C ARG A 27 -4.054 3.930 -12.340 1.00 1.32 C ATOM 408 O ARG A 27 -4.408 2.760 -12.493 1.00 1.29 O ATOM 409 CB ARG A 27 -3.194 4.310 -14.646 1.00 1.57 C ATOM 410 CG ARG A 27 -3.938 5.527 -15.201 1.00 1.91 C ATOM 411 CD ARG A 27 -5.446 5.280 -15.139 1.00 2.15 C ATOM 412 NE ARG A 27 -5.940 4.768 -16.420 1.00 2.51 N ATOM 413 CZ ARG A 27 -7.241 4.788 -16.742 1.00 2.96 C ATOM 414 NH1 ARG A 27 -8.139 5.269 -15.915 1.00 3.26 N ATOM 415 NH2 ARG A 27 -7.623 4.319 -17.898 1.00 3.60 N ATOM 0 H ARG A 27 -1.727 2.914 -12.484 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.824 5.586 -12.952 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.261 4.163 -15.189 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.791 3.410 -14.789 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -3.681 6.416 -14.625 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -3.632 5.714 -16.230 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -5.670 4.567 -14.346 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -5.961 6.207 -14.889 1.00 2.15 H new ATOM 0 HE ARG A 27 -5.272 4.384 -17.088 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -7.852 5.637 -15.008 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -9.124 5.275 -16.179 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -6.934 3.941 -18.548 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -8.611 4.330 -18.152 1.00 3.60 H new ATOM 429 N ARG A 28 -4.629 4.754 -11.468 1.00 1.31 N ATOM 430 CA ARG A 28 -5.735 4.304 -10.626 1.00 1.25 C ATOM 431 C ARG A 28 -7.065 4.486 -11.348 1.00 1.35 C ATOM 432 O ARG A 28 -7.229 5.392 -12.165 1.00 1.48 O ATOM 433 CB ARG A 28 -5.768 5.091 -9.316 1.00 1.26 C ATOM 434 CG ARG A 28 -6.784 4.456 -8.363 1.00 1.25 C ATOM 435 CD ARG A 28 -6.681 5.122 -6.990 1.00 1.52 C ATOM 436 NE ARG A 28 -7.579 6.278 -6.908 1.00 1.69 N ATOM 437 CZ ARG A 28 -7.541 7.137 -5.879 1.00 2.01 C ATOM 438 NH1 ARG A 28 -6.693 6.981 -4.892 1.00 2.51 N ATOM 439 NH2 ARG A 28 -8.365 8.149 -5.862 1.00 2.49 N ATOM 0 H ARG A 28 -4.352 5.725 -11.326 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.581 3.247 -10.410 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.779 5.097 -8.858 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -6.036 6.130 -9.510 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.793 4.571 -8.760 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.596 3.386 -8.275 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -6.934 4.403 -6.211 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.654 5.439 -6.810 1.00 1.52 H new ATOM 0 HE ARG A 28 -8.254 6.434 -7.657 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -6.044 6.194 -4.897 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -6.682 7.647 -4.119 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -9.028 8.280 -6.626 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -8.346 8.809 -5.085 1.00 2.49 H new ATOM 453 N ILE A 29 -8.015 3.612 -11.031 1.00 1.33 N ATOM 454 CA ILE A 29 -9.335 3.677 -11.646 1.00 1.45 C ATOM 455 C ILE A 29 -10.404 3.909 -10.582 1.00 1.43 C ATOM 456 O ILE A 29 -10.366 3.315 -9.506 1.00 1.36 O ATOM 457 CB ILE A 29 -9.644 2.374 -12.387 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.505 2.056 -13.360 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.949 2.526 -13.169 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.731 0.675 -13.981 1.00 1.70 C ATOM 0 H ILE A 29 -7.897 2.856 -10.357 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.338 4.506 -12.354 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.744 1.564 -11.665 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.459 2.814 -14.142 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.549 2.079 -12.837 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.168 1.597 -13.696 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.762 2.752 -12.479 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.849 3.337 -13.890 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.920 0.450 -14.673 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.756 -0.078 -13.194 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.679 0.669 -14.519 1.00 1.70 H new ATOM 472 N THR A 30 -11.359 4.777 -10.902 1.00 1.59 N ATOM 473 CA THR A 30 -12.442 5.083 -9.972 1.00 1.64 C ATOM 474 C THR A 30 -13.682 5.552 -10.733 1.00 1.87 C ATOM 475 O THR A 30 -14.488 6.325 -10.215 1.00 2.31 O ATOM 476 CB THR A 30 -12.013 6.184 -8.995 1.00 1.74 C ATOM 477 OG1 THR A 30 -11.023 6.997 -9.608 1.00 2.30 O ATOM 478 CG2 THR A 30 -11.442 5.553 -7.725 1.00 2.22 C ATOM 0 H THR A 30 -11.406 5.277 -11.790 1.00 1.59 H new ATOM 0 HA THR A 30 -12.677 4.174 -9.417 1.00 1.64 H new ATOM 0 HB THR A 30 -12.878 6.795 -8.735 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.748 7.703 -8.986 1.00 2.30 H new ATOM 0 HG21 THR A 30 -11.138 6.339 -7.033 1.00 2.22 H new ATOM 0 HG22 THR A 30 -12.203 4.930 -7.255 1.00 2.22 H new ATOM 0 HG23 THR A 30 -10.577 4.940 -7.980 1.00 2.22 H new ATOM 486 N SER A 31 -13.823 5.081 -11.971 1.00 2.05 N ATOM 487 CA SER A 31 -14.964 5.464 -12.795 1.00 2.29 C ATOM 488 C SER A 31 -16.219 4.719 -12.356 1.00 2.24 C ATOM 489 O SER A 31 -16.172 3.842 -11.492 1.00 2.70 O ATOM 490 CB SER A 31 -14.689 5.153 -14.266 1.00 3.07 C ATOM 491 OG SER A 31 -15.511 5.978 -15.081 1.00 3.47 O ATOM 0 H SER A 31 -13.168 4.441 -12.420 1.00 2.05 H new ATOM 0 HA SER A 31 -15.120 6.536 -12.672 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.638 5.326 -14.496 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.891 4.102 -14.472 1.00 3.07 H new ATOM 0 HG SER A 31 -15.227 5.901 -16.016 1.00 3.47 H new ATOM 497 N GLY A 32 -17.345 5.079 -12.965 1.00 2.23 N ATOM 498 CA GLY A 32 -18.618 4.442 -12.639 1.00 2.54 C ATOM 499 C GLY A 32 -18.937 3.311 -13.616 1.00 2.44 C ATOM 500 O GLY A 32 -19.714 2.409 -13.304 1.00 2.68 O ATOM 0 H GLY A 32 -17.403 5.803 -13.682 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.581 4.049 -11.623 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.416 5.184 -12.665 1.00 2.54 H new ATOM 504 N LYS A 33 -18.336 3.366 -14.805 1.00 2.37 N ATOM 505 CA LYS A 33 -18.574 2.338 -15.814 1.00 2.49 C ATOM 506 C LYS A 33 -17.951 1.011 -15.389 1.00 2.30 C ATOM 507 O LYS A 33 -18.447 -0.060 -15.739 1.00 2.48 O ATOM 508 CB LYS A 33 -17.985 2.758 -17.164 1.00 2.87 C ATOM 509 CG LYS A 33 -16.521 3.169 -16.986 1.00 3.62 C ATOM 510 CD LYS A 33 -15.820 3.167 -18.346 1.00 4.07 C ATOM 511 CE LYS A 33 -14.420 3.767 -18.201 1.00 4.74 C ATOM 512 NZ LYS A 33 -13.592 3.387 -19.380 1.00 5.35 N ATOM 0 H LYS A 33 -17.689 4.102 -15.089 1.00 2.37 H new ATOM 0 HA LYS A 33 -19.652 2.215 -15.913 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -18.057 1.935 -17.875 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -18.557 3.588 -17.578 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -16.463 4.160 -16.537 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -16.019 2.481 -16.306 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -15.753 2.149 -18.731 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -16.401 3.742 -19.067 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -14.484 4.852 -18.123 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -13.952 3.409 -17.284 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -12.640 3.795 -19.282 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -13.521 2.351 -19.435 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -14.036 3.750 -20.248 1.00 5.35 H new ATOM 526 N CYS A 34 -16.861 1.090 -14.630 1.00 2.10 N ATOM 527 CA CYS A 34 -16.188 -0.119 -14.166 1.00 1.97 C ATOM 528 C CYS A 34 -16.953 -0.734 -12.989 1.00 2.00 C ATOM 529 O CYS A 34 -17.646 -0.025 -12.259 1.00 2.06 O ATOM 530 CB CYS A 34 -14.754 0.189 -13.724 1.00 1.79 C ATOM 531 SG CYS A 34 -13.664 0.247 -15.170 1.00 1.82 S ATOM 0 H CYS A 34 -16.431 1.964 -14.327 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.161 -0.825 -14.996 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.723 1.142 -13.196 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.407 -0.573 -13.026 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.431 0.086 -14.791 1.00 1.82 H new ATOM 536 N PRO A 35 -16.844 -2.058 -12.788 1.00 2.03 N ATOM 537 CA PRO A 35 -17.548 -2.740 -11.687 1.00 2.12 C ATOM 538 C PRO A 35 -16.808 -2.649 -10.353 1.00 1.98 C ATOM 539 O PRO A 35 -17.410 -2.780 -9.287 1.00 2.08 O ATOM 540 CB PRO A 35 -17.593 -4.182 -12.177 1.00 2.27 C ATOM 541 CG PRO A 35 -16.446 -4.356 -13.167 1.00 2.22 C ATOM 542 CD PRO A 35 -16.026 -2.958 -13.634 1.00 2.06 C ATOM 0 HA PRO A 35 -18.523 -2.297 -11.483 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.490 -4.876 -11.343 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.549 -4.397 -12.654 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.608 -4.871 -12.697 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -16.760 -4.965 -14.015 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -14.959 -2.788 -13.488 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.230 -2.810 -14.694 1.00 2.06 H new ATOM 550 N GLN A 36 -15.497 -2.433 -10.420 1.00 1.80 N ATOM 551 CA GLN A 36 -14.696 -2.338 -9.201 1.00 1.69 C ATOM 552 C GLN A 36 -13.626 -1.258 -9.331 1.00 1.54 C ATOM 553 O GLN A 36 -13.292 -0.817 -10.431 1.00 1.55 O ATOM 554 CB GLN A 36 -14.014 -3.676 -8.906 1.00 1.77 C ATOM 555 CG GLN A 36 -13.228 -4.131 -10.137 1.00 1.97 C ATOM 556 CD GLN A 36 -12.008 -4.931 -9.694 1.00 2.66 C ATOM 557 OE1 GLN A 36 -11.206 -4.458 -8.888 1.00 3.13 O ATOM 558 NE2 GLN A 36 -11.818 -6.128 -10.177 1.00 3.28 N ATOM 0 H GLN A 36 -14.973 -2.322 -11.288 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.369 -2.078 -8.384 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.345 -3.575 -8.051 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -14.760 -4.425 -8.640 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -13.862 -4.741 -10.781 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -12.916 -3.266 -10.723 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -12.482 -6.520 -10.845 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -11.005 -6.672 -9.887 1.00 3.28 H new ATOM 567 N LYS A 37 -13.093 -0.844 -8.185 1.00 1.47 N ATOM 568 CA LYS A 37 -12.053 0.181 -8.153 1.00 1.36 C ATOM 569 C LYS A 37 -10.685 -0.468 -7.964 1.00 1.24 C ATOM 570 O LYS A 37 -10.424 -1.103 -6.941 1.00 1.26 O ATOM 571 CB LYS A 37 -12.307 1.154 -7.002 1.00 1.41 C ATOM 572 CG LYS A 37 -11.377 2.360 -7.134 1.00 2.00 C ATOM 573 CD LYS A 37 -11.192 3.014 -5.764 1.00 2.27 C ATOM 574 CE LYS A 37 -9.789 3.614 -5.669 1.00 2.94 C ATOM 575 NZ LYS A 37 -8.840 2.577 -5.174 1.00 3.31 N ATOM 0 H LYS A 37 -13.363 -1.201 -7.268 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.073 0.723 -9.098 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -13.347 1.481 -7.012 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -12.139 0.655 -6.047 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -10.412 2.047 -7.532 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.794 3.079 -7.839 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -11.942 3.791 -5.616 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -11.338 2.276 -4.975 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -9.470 3.978 -6.646 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -9.793 4.471 -4.995 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -8.551 2.807 -4.202 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -9.305 1.647 -5.186 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -8.001 2.553 -5.788 1.00 3.31 H new ATOM 589 N ALA A 38 -9.815 -0.311 -8.958 1.00 1.19 N ATOM 590 CA ALA A 38 -8.479 -0.899 -8.881 1.00 1.12 C ATOM 591 C ALA A 38 -7.435 0.036 -9.488 1.00 1.08 C ATOM 592 O ALA A 38 -7.751 1.138 -9.936 1.00 1.13 O ATOM 593 CB ALA A 38 -8.440 -2.235 -9.624 1.00 1.22 C ATOM 0 H ALA A 38 -10.005 0.210 -9.814 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.248 -1.057 -7.828 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.438 -2.659 -9.557 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.156 -2.923 -9.174 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.698 -2.077 -10.671 1.00 1.22 H new ATOM 599 N VAL A 39 -6.187 -0.425 -9.496 1.00 1.06 N ATOM 600 CA VAL A 39 -5.089 0.365 -10.048 1.00 1.05 C ATOM 601 C VAL A 39 -4.348 -0.434 -11.116 1.00 1.10 C ATOM 602 O VAL A 39 -4.403 -1.664 -11.147 1.00 1.14 O ATOM 603 CB VAL A 39 -4.097 0.757 -8.943 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.997 1.657 -9.517 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.835 1.513 -7.840 1.00 0.98 C ATOM 0 H VAL A 39 -5.911 -1.336 -9.129 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.512 1.267 -10.491 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.647 -0.148 -8.536 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.299 1.929 -8.725 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.463 1.123 -10.303 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.445 2.560 -9.932 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.131 1.791 -7.056 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.289 2.413 -8.256 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.613 0.876 -7.420 1.00 0.98 H new ATOM 615 N ILE A 40 -3.641 0.285 -11.980 1.00 1.16 N ATOM 616 CA ILE A 40 -2.868 -0.356 -13.042 1.00 1.25 C ATOM 617 C ILE A 40 -1.430 0.144 -12.994 1.00 1.21 C ATOM 618 O ILE A 40 -1.180 1.345 -12.925 1.00 1.20 O ATOM 619 CB ILE A 40 -3.449 -0.051 -14.430 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.986 -0.170 -14.407 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.874 -1.052 -15.436 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.614 1.187 -14.739 1.00 1.73 C ATOM 0 H ILE A 40 -3.586 1.303 -11.969 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.909 -1.433 -12.879 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.183 0.966 -14.717 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.313 -0.919 -15.128 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.320 -0.506 -13.425 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.279 -0.846 -16.427 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.788 -0.959 -15.462 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -3.145 -2.065 -15.137 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.700 1.099 -14.722 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.298 1.924 -14.001 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.291 1.504 -15.731 1.00 1.73 H new ATOM 634 N PHE A 41 -0.486 -0.789 -13.024 1.00 1.24 N ATOM 635 CA PHE A 41 0.925 -0.419 -12.972 1.00 1.23 C ATOM 636 C PHE A 41 1.596 -0.663 -14.316 1.00 1.38 C ATOM 637 O PHE A 41 1.241 -1.582 -15.052 1.00 1.49 O ATOM 638 CB PHE A 41 1.650 -1.229 -11.899 1.00 1.17 C ATOM 639 CG PHE A 41 1.313 -0.669 -10.540 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.666 0.645 -10.224 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.642 -1.459 -9.600 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.350 1.174 -8.968 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.326 -0.933 -8.342 1.00 0.87 C ATOM 644 CZ PHE A 41 0.681 0.385 -8.026 1.00 0.85 C ATOM 0 H PHE A 41 -0.666 -1.791 -13.083 1.00 1.24 H new ATOM 0 HA PHE A 41 0.982 0.642 -12.729 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.355 -2.277 -11.957 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.727 -1.191 -12.064 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.184 1.254 -10.951 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.368 -2.474 -9.845 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.622 2.191 -8.726 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -0.191 -1.543 -7.616 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.438 0.792 -7.055 1.00 0.85 H new ATOM 654 N LYS A 42 2.581 0.176 -14.620 1.00 1.40 N ATOM 655 CA LYS A 42 3.316 0.052 -15.874 1.00 1.55 C ATOM 656 C LYS A 42 4.811 -0.010 -15.593 1.00 1.55 C ATOM 657 O LYS A 42 5.354 0.812 -14.856 1.00 1.50 O ATOM 658 CB LYS A 42 3.037 1.244 -16.795 1.00 1.64 C ATOM 659 CG LYS A 42 1.529 1.485 -16.897 1.00 2.00 C ATOM 660 CD LYS A 42 1.233 2.355 -18.120 1.00 2.06 C ATOM 661 CE LYS A 42 1.824 3.751 -17.908 1.00 2.75 C ATOM 662 NZ LYS A 42 1.407 4.642 -19.028 1.00 2.95 N ATOM 0 H LYS A 42 2.887 0.943 -14.021 1.00 1.40 H new ATOM 0 HA LYS A 42 2.987 -0.863 -16.367 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.531 2.136 -16.409 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.451 1.054 -17.785 1.00 1.64 H new ATOM 0 HG2 LYS A 42 1.003 0.534 -16.978 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.166 1.974 -15.993 1.00 2.00 H new ATOM 0 HD2 LYS A 42 1.658 1.900 -19.015 1.00 2.06 H new ATOM 0 HD3 LYS A 42 0.157 2.424 -18.279 1.00 2.06 H new ATOM 0 HE2 LYS A 42 1.484 4.161 -16.957 1.00 2.75 H new ATOM 0 HE3 LYS A 42 2.911 3.694 -17.860 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 1.808 5.591 -18.885 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 1.752 4.253 -19.928 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 0.369 4.705 -19.053 1.00 2.95 H new ATOM 676 N THR A 43 5.468 -0.996 -16.188 1.00 1.64 N ATOM 677 CA THR A 43 6.904 -1.160 -15.996 1.00 1.67 C ATOM 678 C THR A 43 7.663 -0.382 -17.071 1.00 1.80 C ATOM 679 O THR A 43 7.086 0.451 -17.772 1.00 1.84 O ATOM 680 CB THR A 43 7.289 -2.644 -16.071 1.00 1.74 C ATOM 681 OG1 THR A 43 7.130 -3.107 -17.404 1.00 1.89 O ATOM 682 CG2 THR A 43 6.390 -3.458 -15.136 1.00 1.67 C ATOM 0 H THR A 43 5.037 -1.688 -16.801 1.00 1.64 H new ATOM 0 HA THR A 43 7.169 -0.775 -15.011 1.00 1.67 H new ATOM 0 HB THR A 43 8.328 -2.763 -15.765 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.377 -4.054 -17.453 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.666 -4.511 -15.192 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.514 -3.104 -14.113 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.349 -3.339 -15.437 1.00 1.67 H new ATOM 690 N LYS A 44 8.960 -0.657 -17.198 1.00 1.88 N ATOM 691 CA LYS A 44 9.778 0.029 -18.194 1.00 2.01 C ATOM 692 C LYS A 44 9.926 -0.823 -19.454 1.00 2.17 C ATOM 693 O LYS A 44 10.929 -0.734 -20.163 1.00 2.32 O ATOM 694 CB LYS A 44 11.169 0.327 -17.629 1.00 2.03 C ATOM 695 CG LYS A 44 11.780 1.517 -18.371 1.00 2.23 C ATOM 696 CD LYS A 44 13.293 1.323 -18.494 1.00 2.47 C ATOM 697 CE LYS A 44 13.833 2.214 -19.614 1.00 2.77 C ATOM 698 NZ LYS A 44 13.551 1.579 -20.933 1.00 3.19 N ATOM 0 H LYS A 44 9.461 -1.341 -16.631 1.00 1.88 H new ATOM 0 HA LYS A 44 9.278 0.964 -18.449 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.100 0.546 -16.563 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.810 -0.548 -17.734 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.333 1.610 -19.361 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.564 2.442 -17.836 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.780 1.571 -17.551 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.520 0.278 -18.705 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.369 3.199 -19.566 1.00 2.77 H new ATOM 0 HE3 LYS A 44 14.906 2.361 -19.491 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 14.126 2.037 -21.669 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 13.787 0.567 -20.889 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 12.543 1.689 -21.163 1.00 3.19 H new ATOM 712 N LEU A 45 8.917 -1.648 -19.728 1.00 2.17 N ATOM 713 CA LEU A 45 8.946 -2.509 -20.905 1.00 2.34 C ATOM 714 C LEU A 45 7.708 -2.283 -21.778 1.00 2.39 C ATOM 715 O LEU A 45 7.332 -3.144 -22.572 1.00 2.52 O ATOM 716 CB LEU A 45 8.988 -3.976 -20.476 1.00 2.37 C ATOM 717 CG LEU A 45 10.438 -4.460 -20.435 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.504 -5.822 -19.741 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.971 -4.590 -21.863 1.00 2.68 C ATOM 0 H LEU A 45 8.077 -1.737 -19.156 1.00 2.17 H new ATOM 0 HA LEU A 45 9.838 -2.262 -21.481 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.528 -4.091 -19.494 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.411 -4.585 -21.172 1.00 2.37 H new ATOM 0 HG LEU A 45 11.045 -3.742 -19.883 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.538 -6.166 -19.712 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.124 -5.731 -18.724 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.898 -6.541 -20.292 1.00 2.44 H new ATOM 0 HD21 LEU A 45 12.005 -4.935 -21.836 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.363 -5.308 -22.414 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.925 -3.620 -22.358 1.00 2.68 H new ATOM 731 N ALA A 46 7.078 -1.117 -21.624 1.00 2.31 N ATOM 732 CA ALA A 46 5.887 -0.796 -22.407 1.00 2.37 C ATOM 733 C ALA A 46 4.770 -1.797 -22.119 1.00 2.36 C ATOM 734 O ALA A 46 3.991 -2.154 -23.004 1.00 2.48 O ATOM 735 CB ALA A 46 6.204 -0.816 -23.904 1.00 2.57 C ATOM 0 H ALA A 46 7.369 -0.388 -20.972 1.00 2.31 H new ATOM 0 HA ALA A 46 5.560 0.204 -22.121 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.304 -0.574 -24.470 1.00 2.57 H new ATOM 0 HB2 ALA A 46 6.978 -0.080 -24.122 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.556 -1.808 -24.188 1.00 2.57 H new ATOM 741 N LYS A 47 4.700 -2.246 -20.869 1.00 2.22 N ATOM 742 CA LYS A 47 3.673 -3.207 -20.471 1.00 2.20 C ATOM 743 C LYS A 47 2.886 -2.682 -19.274 1.00 2.02 C ATOM 744 O LYS A 47 3.405 -1.921 -18.458 1.00 1.89 O ATOM 745 CB LYS A 47 4.309 -4.547 -20.097 1.00 2.26 C ATOM 746 CG LYS A 47 4.695 -5.303 -21.369 1.00 2.67 C ATOM 747 CD LYS A 47 5.107 -6.733 -21.010 1.00 2.87 C ATOM 748 CE LYS A 47 4.681 -7.686 -22.127 1.00 3.20 C ATOM 749 NZ LYS A 47 5.065 -9.079 -21.764 1.00 3.49 N ATOM 0 H LYS A 47 5.334 -1.965 -20.121 1.00 2.22 H new ATOM 0 HA LYS A 47 3.000 -3.347 -21.317 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.191 -4.383 -19.478 1.00 2.26 H new ATOM 0 HB3 LYS A 47 3.611 -5.140 -19.507 1.00 2.26 H new ATOM 0 HG2 LYS A 47 3.855 -5.319 -22.064 1.00 2.67 H new ATOM 0 HG3 LYS A 47 5.516 -4.793 -21.873 1.00 2.67 H new ATOM 0 HD2 LYS A 47 6.186 -6.786 -20.865 1.00 2.87 H new ATOM 0 HD3 LYS A 47 4.644 -7.030 -20.069 1.00 2.87 H new ATOM 0 HE2 LYS A 47 3.604 -7.623 -22.282 1.00 3.20 H new ATOM 0 HE3 LYS A 47 5.156 -7.399 -23.065 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 4.776 -9.728 -22.523 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 6.096 -9.133 -21.637 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 4.592 -9.350 -20.878 1.00 3.49 H new ATOM 763 N ASP A 48 1.626 -3.099 -19.179 1.00 2.03 N ATOM 764 CA ASP A 48 0.772 -2.665 -18.076 1.00 1.88 C ATOM 765 C ASP A 48 0.274 -3.871 -17.283 1.00 1.86 C ATOM 766 O ASP A 48 0.144 -4.973 -17.815 1.00 2.00 O ATOM 767 CB ASP A 48 -0.439 -1.885 -18.596 1.00 1.92 C ATOM 768 CG ASP A 48 0.024 -0.783 -19.544 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.663 -1.108 -20.531 1.00 2.27 O ATOM 770 OD2 ASP A 48 -0.270 0.369 -19.271 1.00 2.28 O ATOM 0 H ASP A 48 1.177 -3.729 -19.844 1.00 2.03 H new ATOM 0 HA ASP A 48 1.368 -2.018 -17.432 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -1.122 -2.559 -19.113 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.990 -1.452 -17.761 1.00 1.92 H new ATOM 775 N ILE A 49 -0.005 -3.643 -16.004 1.00 1.70 N ATOM 776 CA ILE A 49 -0.494 -4.709 -15.134 1.00 1.69 C ATOM 777 C ILE A 49 -1.538 -4.159 -14.169 1.00 1.56 C ATOM 778 O ILE A 49 -1.605 -2.955 -13.923 1.00 1.46 O ATOM 779 CB ILE A 49 0.659 -5.319 -14.330 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.774 -5.750 -15.288 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.157 -6.538 -13.551 1.00 1.71 C ATOM 782 CD1 ILE A 49 2.978 -6.243 -14.482 1.00 2.11 C ATOM 0 H ILE A 49 0.098 -2.736 -15.548 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.942 -5.481 -15.760 1.00 1.69 H new ATOM 0 HB ILE A 49 1.044 -4.577 -13.630 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.416 -6.541 -15.947 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.066 -4.913 -15.923 1.00 1.80 H new ATOM 0 HG21 ILE A 49 0.980 -6.969 -12.980 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.637 -6.232 -12.869 1.00 1.71 H new ATOM 0 HG23 ILE A 49 -0.230 -7.281 -14.248 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.771 -6.550 -15.164 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.341 -5.439 -13.841 1.00 2.11 H new ATOM 0 HD13 ILE A 49 2.681 -7.092 -13.866 1.00 2.11 H new ATOM 794 N CYS A 50 -2.354 -5.056 -13.625 1.00 1.60 N ATOM 795 CA CYS A 50 -3.394 -4.649 -12.684 1.00 1.51 C ATOM 796 C CYS A 50 -2.901 -4.796 -11.251 1.00 1.38 C ATOM 797 O CYS A 50 -2.075 -5.657 -10.947 1.00 1.44 O ATOM 798 CB CYS A 50 -4.651 -5.500 -12.868 1.00 1.63 C ATOM 799 SG CYS A 50 -5.588 -4.892 -14.292 1.00 1.82 S ATOM 0 H CYS A 50 -2.318 -6.057 -13.816 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.634 -3.604 -12.882 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.377 -6.544 -13.018 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.266 -5.458 -11.969 1.00 1.63 H new ATOM 804 N ALA A 51 -3.417 -3.944 -10.374 1.00 1.23 N ATOM 805 CA ALA A 51 -3.023 -3.982 -8.967 1.00 1.13 C ATOM 806 C ALA A 51 -4.160 -3.494 -8.075 1.00 1.06 C ATOM 807 O ALA A 51 -5.030 -2.737 -8.507 1.00 1.05 O ATOM 808 CB ALA A 51 -1.797 -3.097 -8.733 1.00 1.03 C ATOM 0 H ALA A 51 -4.102 -3.225 -10.606 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.784 -5.015 -8.716 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.516 -3.136 -7.681 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.968 -3.455 -9.344 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -2.033 -2.069 -9.008 1.00 1.03 H new ATOM 814 N ASP A 52 -4.138 -3.934 -6.819 1.00 1.07 N ATOM 815 CA ASP A 52 -5.165 -3.537 -5.861 1.00 1.06 C ATOM 816 C ASP A 52 -4.584 -2.525 -4.867 1.00 0.96 C ATOM 817 O ASP A 52 -3.402 -2.597 -4.533 1.00 0.93 O ATOM 818 CB ASP A 52 -5.681 -4.761 -5.094 1.00 1.20 C ATOM 819 CG ASP A 52 -7.187 -4.645 -4.887 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.855 -4.167 -5.788 1.00 2.22 O ATOM 821 OD2 ASP A 52 -7.652 -5.037 -3.828 1.00 2.15 O ATOM 0 H ASP A 52 -3.426 -4.561 -6.444 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.992 -3.083 -6.406 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.450 -5.672 -5.647 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -5.177 -4.836 -4.130 1.00 1.20 H new ATOM 826 N PRO A 53 -5.392 -1.567 -4.379 1.00 0.98 N ATOM 827 CA PRO A 53 -4.903 -0.553 -3.424 1.00 1.00 C ATOM 828 C PRO A 53 -4.830 -1.057 -1.978 1.00 1.09 C ATOM 829 O PRO A 53 -4.542 -0.288 -1.061 1.00 1.21 O ATOM 830 CB PRO A 53 -5.945 0.550 -3.559 1.00 1.10 C ATOM 831 CG PRO A 53 -7.220 -0.099 -4.085 1.00 1.13 C ATOM 832 CD PRO A 53 -6.825 -1.428 -4.735 1.00 1.07 C ATOM 0 HA PRO A 53 -3.881 -0.245 -3.643 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.125 1.029 -2.597 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.598 1.326 -4.241 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -7.929 -0.265 -3.274 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.711 0.551 -4.809 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.418 -2.257 -4.349 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -6.971 -1.407 -5.815 1.00 1.07 H new ATOM 840 N LYS A 54 -5.084 -2.350 -1.777 1.00 1.09 N ATOM 841 CA LYS A 54 -5.030 -2.920 -0.434 1.00 1.23 C ATOM 842 C LYS A 54 -3.822 -3.848 -0.276 1.00 1.25 C ATOM 843 O LYS A 54 -3.768 -4.655 0.651 1.00 1.42 O ATOM 844 CB LYS A 54 -6.305 -3.714 -0.144 1.00 1.34 C ATOM 845 CG LYS A 54 -6.476 -3.868 1.369 1.00 1.87 C ATOM 846 CD LYS A 54 -7.876 -4.403 1.673 1.00 2.30 C ATOM 847 CE LYS A 54 -7.841 -5.932 1.721 1.00 2.83 C ATOM 848 NZ LYS A 54 -7.546 -6.468 0.362 1.00 3.39 N ATOM 0 H LYS A 54 -5.325 -3.012 -2.515 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.938 -2.094 0.271 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -7.169 -3.203 -0.568 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.251 -4.695 -0.617 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -5.722 -4.549 1.763 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -6.327 -2.907 1.862 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.229 -4.007 2.625 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.578 -4.069 0.909 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -7.081 -6.266 2.428 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.797 -6.317 2.075 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -7.968 -7.413 0.263 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -7.947 -5.832 -0.357 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -6.516 -6.533 0.230 1.00 3.39 H new ATOM 862 N LYS A 55 -2.849 -3.730 -1.184 1.00 1.14 N ATOM 863 CA LYS A 55 -1.657 -4.571 -1.113 1.00 1.19 C ATOM 864 C LYS A 55 -0.495 -3.796 -0.499 1.00 1.18 C ATOM 865 O LYS A 55 -0.520 -2.567 -0.424 1.00 1.12 O ATOM 866 CB LYS A 55 -1.255 -5.050 -2.509 1.00 1.15 C ATOM 867 CG LYS A 55 -2.076 -6.288 -2.879 1.00 1.31 C ATOM 868 CD LYS A 55 -1.555 -7.498 -2.102 1.00 1.80 C ATOM 869 CE LYS A 55 -2.705 -8.476 -1.849 1.00 2.02 C ATOM 870 NZ LYS A 55 -2.982 -9.250 -3.092 1.00 2.31 N ATOM 0 H LYS A 55 -2.864 -3.072 -1.963 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.890 -5.433 -0.488 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.422 -4.258 -3.239 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.191 -5.286 -2.532 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -3.128 -6.121 -2.650 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -2.009 -6.475 -3.951 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -0.762 -7.991 -2.664 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -1.122 -7.176 -1.155 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -2.447 -9.154 -1.035 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -3.598 -7.932 -1.540 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -3.763 -9.915 -2.920 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -3.245 -8.596 -3.857 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -2.131 -9.780 -3.368 1.00 2.31 H new ATOM 884 N LYS A 56 0.523 -4.529 -0.060 1.00 1.29 N ATOM 885 CA LYS A 56 1.691 -3.905 0.549 1.00 1.34 C ATOM 886 C LYS A 56 2.635 -3.374 -0.523 1.00 1.24 C ATOM 887 O LYS A 56 3.213 -2.296 -0.382 1.00 1.23 O ATOM 888 CB LYS A 56 2.444 -4.910 1.422 1.00 1.51 C ATOM 889 CG LYS A 56 3.508 -4.177 2.241 1.00 2.15 C ATOM 890 CD LYS A 56 3.955 -5.062 3.407 1.00 2.42 C ATOM 891 CE LYS A 56 5.223 -4.477 4.035 1.00 3.16 C ATOM 892 NZ LYS A 56 5.211 -4.730 5.504 1.00 3.69 N ATOM 0 H LYS A 56 0.563 -5.547 -0.114 1.00 1.29 H new ATOM 0 HA LYS A 56 1.342 -3.078 1.167 1.00 1.34 H new ATOM 0 HB2 LYS A 56 1.749 -5.424 2.086 1.00 1.51 H new ATOM 0 HB3 LYS A 56 2.911 -5.672 0.798 1.00 1.51 H new ATOM 0 HG2 LYS A 56 4.362 -3.930 1.610 1.00 2.15 H new ATOM 0 HG3 LYS A 56 3.108 -3.236 2.618 1.00 2.15 H new ATOM 0 HD2 LYS A 56 3.163 -5.126 4.153 1.00 2.42 H new ATOM 0 HD3 LYS A 56 4.145 -6.076 3.056 1.00 2.42 H new ATOM 0 HE2 LYS A 56 6.107 -4.929 3.584 1.00 3.16 H new ATOM 0 HE3 LYS A 56 5.278 -3.406 3.840 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 6.072 -4.333 5.932 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 4.375 -4.279 5.927 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 5.178 -5.755 5.680 1.00 3.69 H new ATOM 906 N TRP A 57 2.785 -4.140 -1.598 1.00 1.22 N ATOM 907 CA TRP A 57 3.663 -3.732 -2.686 1.00 1.16 C ATOM 908 C TRP A 57 2.988 -2.670 -3.550 1.00 1.02 C ATOM 909 O TRP A 57 3.656 -1.830 -4.154 1.00 0.98 O ATOM 910 CB TRP A 57 4.078 -4.929 -3.551 1.00 1.22 C ATOM 911 CG TRP A 57 2.878 -5.603 -4.142 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.162 -6.581 -3.542 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.260 -5.382 -5.443 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.140 -6.970 -4.388 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.158 -6.261 -5.572 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.542 -4.512 -6.511 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.366 -6.277 -6.720 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.747 -4.526 -7.669 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.661 -5.408 -7.773 1.00 1.20 C ATOM 0 H TRP A 57 2.316 -5.035 -1.738 1.00 1.22 H new ATOM 0 HA TRP A 57 4.563 -3.308 -2.241 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.741 -4.594 -4.348 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.640 -5.642 -2.947 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.357 -6.991 -2.562 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.456 -7.693 -4.164 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.375 -3.829 -6.441 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.470 -6.957 -6.794 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 1.973 -3.854 -8.484 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.054 -5.415 -8.666 1.00 1.20 H new ATOM 930 N VAL A 58 1.657 -2.695 -3.588 1.00 0.97 N ATOM 931 CA VAL A 58 0.918 -1.704 -4.364 1.00 0.87 C ATOM 932 C VAL A 58 0.920 -0.378 -3.612 1.00 0.89 C ATOM 933 O VAL A 58 1.085 0.689 -4.203 1.00 0.88 O ATOM 934 CB VAL A 58 -0.532 -2.157 -4.599 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.295 -1.082 -5.383 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.534 -3.460 -5.399 1.00 0.93 C ATOM 0 H VAL A 58 1.078 -3.378 -3.100 1.00 0.97 H new ATOM 0 HA VAL A 58 1.402 -1.589 -5.334 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.018 -2.314 -3.636 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.322 -1.410 -5.546 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.297 -0.151 -4.816 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.809 -0.920 -6.345 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.562 -3.783 -5.566 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.043 -3.298 -6.359 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.002 -4.229 -4.843 1.00 0.93 H new ATOM 946 N GLN A 59 0.739 -0.461 -2.297 1.00 0.99 N ATOM 947 CA GLN A 59 0.728 0.737 -1.463 1.00 1.08 C ATOM 948 C GLN A 59 2.076 1.436 -1.552 1.00 1.13 C ATOM 949 O GLN A 59 2.155 2.646 -1.766 1.00 1.21 O ATOM 950 CB GLN A 59 0.438 0.380 -0.004 1.00 1.22 C ATOM 951 CG GLN A 59 -1.070 0.435 0.245 1.00 1.67 C ATOM 952 CD GLN A 59 -1.469 1.850 0.646 1.00 2.01 C ATOM 953 OE1 GLN A 59 -1.587 2.733 -0.204 1.00 2.67 O ATOM 954 NE2 GLN A 59 -1.685 2.123 1.904 1.00 2.31 N ATOM 0 H GLN A 59 0.599 -1.335 -1.790 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.058 1.400 -1.824 1.00 1.08 H new ATOM 0 HB2 GLN A 59 0.818 -0.617 0.220 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.953 1.074 0.660 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -1.609 0.135 -0.654 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.345 -0.268 1.031 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -1.587 1.392 2.609 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -1.951 3.067 2.182 1.00 2.31 H new ATOM 963 N ASP A 60 3.135 0.651 -1.407 1.00 1.13 N ATOM 964 CA ASP A 60 4.482 1.196 -1.498 1.00 1.20 C ATOM 965 C ASP A 60 4.737 1.675 -2.922 1.00 1.12 C ATOM 966 O ASP A 60 5.414 2.678 -3.148 1.00 1.20 O ATOM 967 CB ASP A 60 5.521 0.132 -1.125 1.00 1.26 C ATOM 968 CG ASP A 60 6.665 0.780 -0.352 1.00 1.41 C ATOM 969 OD1 ASP A 60 6.477 1.059 0.821 1.00 1.75 O ATOM 970 OD2 ASP A 60 7.710 0.990 -0.944 1.00 1.87 O ATOM 0 H ASP A 60 3.089 -0.352 -1.228 1.00 1.13 H new ATOM 0 HA ASP A 60 4.571 2.030 -0.802 1.00 1.20 H new ATOM 0 HB2 ASP A 60 5.057 -0.648 -0.521 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.904 -0.348 -2.026 1.00 1.26 H new ATOM 975 N SER A 61 4.172 0.942 -3.880 1.00 1.01 N ATOM 976 CA SER A 61 4.323 1.291 -5.286 1.00 0.96 C ATOM 977 C SER A 61 3.674 2.641 -5.565 1.00 0.98 C ATOM 978 O SER A 61 4.288 3.532 -6.153 1.00 1.05 O ATOM 979 CB SER A 61 3.673 0.228 -6.174 1.00 0.90 C ATOM 980 OG SER A 61 4.653 -0.727 -6.557 1.00 0.96 O ATOM 0 H SER A 61 3.610 0.109 -3.707 1.00 1.01 H new ATOM 0 HA SER A 61 5.388 1.345 -5.511 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.860 -0.263 -5.638 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.237 0.693 -7.058 1.00 0.90 H new ATOM 0 HG SER A 61 4.672 -1.456 -5.903 1.00 0.96 H new ATOM 986 N MET A 62 2.423 2.782 -5.135 1.00 0.97 N ATOM 987 CA MET A 62 1.695 4.031 -5.343 1.00 1.03 C ATOM 988 C MET A 62 2.406 5.185 -4.644 1.00 1.17 C ATOM 989 O MET A 62 2.566 6.265 -5.210 1.00 1.25 O ATOM 990 CB MET A 62 0.268 3.920 -4.803 1.00 1.03 C ATOM 991 CG MET A 62 -0.670 4.772 -5.660 1.00 1.58 C ATOM 992 SD MET A 62 -2.364 4.151 -5.503 1.00 1.92 S ATOM 993 CE MET A 62 -2.802 5.065 -4.004 1.00 1.85 C ATOM 0 H MET A 62 1.897 2.057 -4.646 1.00 0.97 H new ATOM 0 HA MET A 62 1.659 4.223 -6.415 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.056 2.879 -4.814 1.00 1.03 H new ATOM 0 HB3 MET A 62 0.233 4.253 -3.766 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.623 5.814 -5.344 1.00 1.58 H new ATOM 0 HG3 MET A 62 -0.355 4.741 -6.703 1.00 1.58 H new ATOM 0 HE1 MET A 62 -3.827 4.828 -3.720 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.127 4.783 -3.196 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.715 6.135 -4.192 1.00 1.85 H new ATOM 1003 N LYS A 63 2.838 4.941 -3.412 1.00 1.24 N ATOM 1004 CA LYS A 63 3.542 5.967 -2.653 1.00 1.40 C ATOM 1005 C LYS A 63 4.887 6.257 -3.305 1.00 1.44 C ATOM 1006 O LYS A 63 5.322 7.404 -3.392 1.00 1.58 O ATOM 1007 CB LYS A 63 3.769 5.513 -1.210 1.00 1.47 C ATOM 1008 CG LYS A 63 2.594 5.963 -0.340 1.00 1.72 C ATOM 1009 CD LYS A 63 1.429 4.985 -0.506 1.00 1.92 C ATOM 1010 CE LYS A 63 0.139 5.634 -0.002 1.00 2.24 C ATOM 1011 NZ LYS A 63 0.123 5.615 1.488 1.00 2.73 N ATOM 0 H LYS A 63 2.715 4.054 -2.923 1.00 1.24 H new ATOM 0 HA LYS A 63 2.931 6.869 -2.647 1.00 1.40 H new ATOM 0 HB2 LYS A 63 3.869 4.428 -1.171 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.699 5.933 -0.828 1.00 1.47 H new ATOM 0 HG2 LYS A 63 2.899 6.007 0.706 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.282 6.968 -0.624 1.00 1.72 H new ATOM 0 HD2 LYS A 63 1.322 4.706 -1.554 1.00 1.92 H new ATOM 0 HD3 LYS A 63 1.628 4.069 0.050 1.00 1.92 H new ATOM 0 HE2 LYS A 63 0.070 6.660 -0.364 1.00 2.24 H new ATOM 0 HE3 LYS A 63 -0.727 5.099 -0.393 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 -0.754 6.056 1.831 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 0.170 4.632 1.823 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 0.942 6.144 1.851 1.00 2.73 H new ATOM 1025 N TYR A 64 5.531 5.193 -3.773 1.00 1.34 N ATOM 1026 CA TYR A 64 6.823 5.321 -4.434 1.00 1.39 C ATOM 1027 C TYR A 64 6.667 6.143 -5.712 1.00 1.43 C ATOM 1028 O TYR A 64 7.412 7.092 -5.953 1.00 1.56 O ATOM 1029 CB TYR A 64 7.383 3.923 -4.760 1.00 1.30 C ATOM 1030 CG TYR A 64 8.634 4.020 -5.609 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.865 4.334 -5.021 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.555 3.795 -6.988 1.00 1.54 C ATOM 1033 CE1 TYR A 64 11.017 4.422 -5.814 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.702 3.882 -7.781 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.935 4.197 -7.194 1.00 1.48 C ATOM 1036 OH TYR A 64 12.069 4.283 -7.976 1.00 1.57 O ATOM 0 H TYR A 64 5.181 4.237 -3.707 1.00 1.34 H new ATOM 0 HA TYR A 64 7.521 5.831 -3.770 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.608 3.393 -3.834 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.628 3.339 -5.286 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.927 4.508 -3.957 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.605 3.553 -7.441 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.967 4.663 -5.361 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.639 3.707 -8.845 1.00 1.59 H new ATOM 0 HH TYR A 64 11.837 4.098 -8.910 1.00 1.57 H new ATOM 1046 N LEU A 65 5.688 5.767 -6.523 1.00 1.34 N ATOM 1047 CA LEU A 65 5.442 6.476 -7.769 1.00 1.41 C ATOM 1048 C LEU A 65 4.930 7.875 -7.477 1.00 1.53 C ATOM 1049 O LEU A 65 5.354 8.850 -8.091 1.00 1.67 O ATOM 1050 CB LEU A 65 4.422 5.723 -8.620 1.00 1.32 C ATOM 1051 CG LEU A 65 5.072 4.455 -9.172 1.00 1.27 C ATOM 1052 CD1 LEU A 65 4.018 3.602 -9.878 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.165 4.843 -10.167 1.00 1.41 C ATOM 0 H LEU A 65 5.059 4.985 -6.343 1.00 1.34 H new ATOM 0 HA LEU A 65 6.380 6.542 -8.320 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.548 5.468 -8.021 1.00 1.32 H new ATOM 0 HB3 LEU A 65 4.075 6.354 -9.438 1.00 1.32 H new ATOM 0 HG LEU A 65 5.507 3.882 -8.353 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.484 2.698 -10.271 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.237 3.328 -9.169 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.580 4.170 -10.699 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.632 3.942 -10.564 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.726 5.415 -10.985 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.917 5.450 -9.663 1.00 1.41 H new ATOM 1065 N ASP A 66 4.027 7.965 -6.514 1.00 1.50 N ATOM 1066 CA ASP A 66 3.474 9.257 -6.125 1.00 1.63 C ATOM 1067 C ASP A 66 4.587 10.180 -5.621 1.00 1.79 C ATOM 1068 O ASP A 66 4.479 11.404 -5.699 1.00 1.95 O ATOM 1069 CB ASP A 66 2.432 9.083 -5.018 1.00 1.59 C ATOM 1070 CG ASP A 66 1.099 8.675 -5.634 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.682 9.324 -6.579 1.00 1.79 O ATOM 1072 OD2 ASP A 66 0.512 7.721 -5.151 1.00 1.88 O ATOM 0 H ASP A 66 3.663 7.169 -5.990 1.00 1.50 H new ATOM 0 HA ASP A 66 3.000 9.700 -7.001 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.763 8.326 -4.308 1.00 1.59 H new ATOM 0 HB3 ASP A 66 2.318 10.013 -4.462 1.00 1.59 H new ATOM 1077 N GLN A 67 5.656 9.576 -5.097 1.00 1.77 N ATOM 1078 CA GLN A 67 6.779 10.347 -4.578 1.00 1.93 C ATOM 1079 C GLN A 67 7.628 10.957 -5.702 1.00 1.94 C ATOM 1080 O GLN A 67 8.506 11.778 -5.438 1.00 1.94 O ATOM 1081 CB GLN A 67 7.676 9.459 -3.710 1.00 1.99 C ATOM 1082 CG GLN A 67 7.222 9.543 -2.250 1.00 2.39 C ATOM 1083 CD GLN A 67 8.336 9.036 -1.341 1.00 2.65 C ATOM 1084 OE1 GLN A 67 8.862 7.942 -1.544 1.00 3.11 O ATOM 1085 NE2 GLN A 67 8.731 9.774 -0.340 1.00 3.00 N ATOM 0 H GLN A 67 5.764 8.564 -5.023 1.00 1.77 H new ATOM 0 HA GLN A 67 6.359 11.158 -3.983 1.00 1.93 H new ATOM 0 HB2 GLN A 67 7.629 8.427 -4.057 1.00 1.99 H new ATOM 0 HB3 GLN A 67 8.715 9.778 -3.797 1.00 1.99 H new ATOM 0 HG2 GLN A 67 6.970 10.572 -1.995 1.00 2.39 H new ATOM 0 HG3 GLN A 67 6.320 8.949 -2.104 1.00 2.39 H new ATOM 0 HE21 GLN A 67 8.295 10.681 -0.172 1.00 3.00 H new ATOM 0 HE22 GLN A 67 9.476 9.444 0.274 1.00 3.00 H new