USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 328 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -8.69! C(o=-8.7!,f=-21!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -0.63 X(o=-0.63,f=-0.34) USER MOD Single : A 28 LYS NZ :NH3+ -120:sc= 0.0515 (180deg=-0.0599) USER MOD Single : A 29 HIS : no HD1:sc= -6.94! C(o=-6.9!,f=-8!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -53:sc= 1.19 USER MOD Single : A 43 SER OG : rot 5:sc= 0.636 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00163 USER MOD Single : A 49 CYS SG : rot 64:sc= 0.453 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -154:sc= -0.924 (180deg=-1.68!) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.225 -7.809 -4.960 1.00 0.00 N ATOM 116 CA TRP A 11 2.825 -8.999 -5.540 1.00 0.00 C ATOM 117 C TRP A 11 2.448 -9.043 -7.022 1.00 0.00 C ATOM 118 O TRP A 11 1.761 -8.152 -7.518 1.00 0.00 O ATOM 119 CB TRP A 11 2.400 -10.254 -4.777 1.00 0.00 C ATOM 120 CG TRP A 11 2.861 -10.282 -3.318 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.256 -9.252 -2.558 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.958 -11.445 -2.469 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.600 -9.664 -1.286 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.413 -11.040 -1.230 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.671 -12.795 -2.738 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.621 -11.923 -0.164 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.885 -13.664 -1.662 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.342 -13.272 -0.409 1.00 0.00 C ATOM 0 HA TRP A 11 3.911 -8.963 -5.458 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.313 -10.333 -4.805 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.797 -11.130 -5.290 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.300 -8.228 -2.898 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.931 -9.068 -0.527 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.314 -13.134 -3.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.978 -11.581 0.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.681 -14.713 -1.816 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.481 -14.005 0.372 1.00 0.00 H new ATOM 139 N ASN A 12 2.915 -10.090 -7.687 1.00 0.00 N ATOM 140 CA ASN A 12 2.636 -10.262 -9.102 1.00 0.00 C ATOM 141 C ASN A 12 1.956 -11.616 -9.322 1.00 0.00 C ATOM 142 O ASN A 12 2.095 -12.524 -8.505 1.00 0.00 O ATOM 143 CB ASN A 12 3.926 -10.242 -9.925 1.00 0.00 C ATOM 144 CG ASN A 12 4.835 -11.413 -9.548 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.458 -12.316 -8.819 1.00 0.00 O ATOM 146 ND2 ASN A 12 6.050 -11.348 -10.084 1.00 0.00 N ATOM 0 H ASN A 12 3.485 -10.827 -7.272 1.00 0.00 H new ATOM 0 HA ASN A 12 1.992 -9.442 -9.421 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.685 -10.291 -10.987 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.452 -9.301 -9.761 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.732 -12.083 -9.893 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.301 -10.564 -10.686 1.00 0.00 H new ATOM 153 N GLU A 13 1.236 -11.707 -10.430 1.00 0.00 N ATOM 154 CA GLU A 13 0.535 -12.934 -10.768 1.00 0.00 C ATOM 155 C GLU A 13 1.385 -14.151 -10.397 1.00 0.00 C ATOM 156 O GLU A 13 0.924 -15.038 -9.681 1.00 0.00 O ATOM 157 CB GLU A 13 0.158 -12.960 -12.251 1.00 0.00 C ATOM 158 CG GLU A 13 -1.237 -13.555 -12.452 1.00 0.00 C ATOM 159 CD GLU A 13 -2.148 -12.577 -13.198 1.00 0.00 C ATOM 160 OE1 GLU A 13 -1.879 -12.354 -14.398 1.00 0.00 O ATOM 161 OE2 GLU A 13 -3.092 -12.075 -12.550 1.00 0.00 O ATOM 0 H GLU A 13 1.123 -10.951 -11.105 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.389 -12.971 -10.191 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.187 -11.948 -12.655 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.891 -13.546 -12.806 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.162 -14.487 -13.012 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.675 -13.800 -11.484 1.00 0.00 H new ATOM 168 N LYS A 14 2.610 -14.152 -10.901 1.00 0.00 N ATOM 169 CA LYS A 14 3.528 -15.246 -10.631 1.00 0.00 C ATOM 170 C LYS A 14 3.464 -15.605 -9.146 1.00 0.00 C ATOM 171 O LYS A 14 3.382 -16.780 -8.791 1.00 0.00 O ATOM 172 CB LYS A 14 4.936 -14.896 -11.119 1.00 0.00 C ATOM 173 CG LYS A 14 5.170 -15.419 -12.537 1.00 0.00 C ATOM 174 CD LYS A 14 4.338 -14.636 -13.555 1.00 0.00 C ATOM 175 CE LYS A 14 4.814 -14.914 -14.982 1.00 0.00 C ATOM 176 NZ LYS A 14 3.876 -14.325 -15.965 1.00 0.00 N ATOM 0 H LYS A 14 2.988 -13.414 -11.494 1.00 0.00 H new ATOM 0 HA LYS A 14 3.234 -16.136 -11.187 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.073 -13.815 -11.099 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.676 -15.324 -10.443 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.228 -15.339 -12.788 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.910 -16.476 -12.586 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.287 -14.909 -13.459 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.410 -13.569 -13.345 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.811 -14.498 -15.127 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.891 -15.989 -15.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.214 -14.523 -16.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.932 -14.742 -15.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.823 -13.296 -15.821 1.00 0.00 H new ATOM 190 N GLU A 15 3.504 -14.572 -8.317 1.00 0.00 N ATOM 191 CA GLU A 15 3.451 -14.764 -6.878 1.00 0.00 C ATOM 192 C GLU A 15 2.049 -15.206 -6.452 1.00 0.00 C ATOM 193 O GLU A 15 1.886 -16.257 -5.834 1.00 0.00 O ATOM 194 CB GLU A 15 3.873 -13.493 -6.139 1.00 0.00 C ATOM 195 CG GLU A 15 5.343 -13.165 -6.408 1.00 0.00 C ATOM 196 CD GLU A 15 5.553 -11.655 -6.537 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.930 -10.924 -5.737 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.332 -11.265 -7.434 1.00 0.00 O ATOM 0 H GLU A 15 3.573 -13.599 -8.615 1.00 0.00 H new ATOM 0 HA GLU A 15 4.156 -15.551 -6.611 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.247 -12.659 -6.456 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.715 -13.621 -5.068 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.960 -13.554 -5.598 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.668 -13.661 -7.323 1.00 0.00 H new ATOM 205 N LEU A 16 1.072 -14.381 -6.801 1.00 0.00 N ATOM 206 CA LEU A 16 -0.310 -14.674 -6.462 1.00 0.00 C ATOM 207 C LEU A 16 -0.616 -16.134 -6.802 1.00 0.00 C ATOM 208 O LEU A 16 -0.861 -16.944 -5.909 1.00 0.00 O ATOM 209 CB LEU A 16 -1.250 -13.675 -7.140 1.00 0.00 C ATOM 210 CG LEU A 16 -1.348 -12.295 -6.486 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.801 -12.410 -5.029 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.029 -11.532 -6.618 1.00 0.00 C ATOM 0 H LEU A 16 1.210 -13.511 -7.315 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.473 -14.555 -5.391 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.925 -13.544 -8.172 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.248 -14.111 -7.173 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.108 -11.719 -7.014 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.862 -11.415 -4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.781 -12.886 -4.989 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.083 -13.011 -4.471 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.125 -10.555 -6.145 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.767 -12.094 -6.130 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.212 -11.402 -7.673 1.00 0.00 H new ATOM 224 N GLN A 17 -0.591 -16.426 -8.094 1.00 0.00 N ATOM 225 CA GLN A 17 -0.862 -17.774 -8.563 1.00 0.00 C ATOM 226 C GLN A 17 -0.133 -18.796 -7.689 1.00 0.00 C ATOM 227 O GLN A 17 -0.682 -19.849 -7.368 1.00 0.00 O ATOM 228 CB GLN A 17 -0.473 -17.932 -10.034 1.00 0.00 C ATOM 229 CG GLN A 17 1.045 -18.050 -10.189 1.00 0.00 C ATOM 230 CD GLN A 17 1.427 -18.323 -11.645 1.00 0.00 C ATOM 231 OE1 GLN A 17 1.962 -19.364 -11.989 1.00 0.00 O ATOM 232 NE2 GLN A 17 1.124 -17.332 -12.479 1.00 0.00 N ATOM 0 H GLN A 17 -0.387 -15.751 -8.831 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.934 -17.957 -8.484 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.955 -18.818 -10.448 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.835 -17.076 -10.604 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.521 -17.130 -9.851 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.418 -18.854 -9.554 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.676 -16.487 -12.125 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.339 -17.418 -13.472 1.00 0.00 H new ATOM 241 N LYS A 18 1.094 -18.450 -7.328 1.00 0.00 N ATOM 242 CA LYS A 18 1.905 -19.324 -6.498 1.00 0.00 C ATOM 243 C LYS A 18 1.293 -19.403 -5.098 1.00 0.00 C ATOM 244 O LYS A 18 1.263 -20.471 -4.489 1.00 0.00 O ATOM 245 CB LYS A 18 3.366 -18.868 -6.505 1.00 0.00 C ATOM 246 CG LYS A 18 4.105 -19.415 -7.728 1.00 0.00 C ATOM 247 CD LYS A 18 5.616 -19.228 -7.584 1.00 0.00 C ATOM 248 CE LYS A 18 6.167 -18.338 -8.700 1.00 0.00 C ATOM 249 NZ LYS A 18 6.940 -19.143 -9.671 1.00 0.00 N ATOM 0 H LYS A 18 1.546 -17.576 -7.595 1.00 0.00 H new ATOM 0 HA LYS A 18 1.909 -20.336 -6.903 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.411 -17.779 -6.506 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.861 -19.207 -5.595 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.876 -20.473 -7.852 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.756 -18.906 -8.626 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.840 -18.783 -6.615 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.110 -20.199 -7.611 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.346 -17.833 -9.209 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.803 -17.562 -8.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.307 -18.523 -10.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.735 -19.605 -9.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.323 -19.867 -10.091 1.00 0.00 H new ATOM 263 N LEU A 19 0.819 -18.258 -4.629 1.00 0.00 N ATOM 264 CA LEU A 19 0.209 -18.184 -3.312 1.00 0.00 C ATOM 265 C LEU A 19 -1.097 -18.981 -3.315 1.00 0.00 C ATOM 266 O LEU A 19 -1.308 -19.837 -2.456 1.00 0.00 O ATOM 267 CB LEU A 19 0.039 -16.726 -2.882 1.00 0.00 C ATOM 268 CG LEU A 19 -0.756 -16.495 -1.595 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.029 -17.089 -0.387 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.068 -15.010 -1.403 1.00 0.00 C ATOM 0 H LEU A 19 0.845 -17.374 -5.137 1.00 0.00 H new ATOM 0 HA LEU A 19 0.859 -18.639 -2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.029 -16.287 -2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.451 -16.184 -3.691 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.709 -17.016 -1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.615 -16.911 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.099 -18.162 -0.531 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.948 -16.618 -0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.634 -14.873 -0.481 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.136 -14.447 -1.344 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.657 -14.650 -2.247 1.00 0.00 H new ATOM 282 N HIS A 20 -1.940 -18.672 -4.289 1.00 0.00 N ATOM 283 CA HIS A 20 -3.220 -19.349 -4.414 1.00 0.00 C ATOM 284 C HIS A 20 -2.990 -20.825 -4.744 1.00 0.00 C ATOM 285 O HIS A 20 -3.486 -21.706 -4.043 1.00 0.00 O ATOM 286 CB HIS A 20 -4.109 -18.644 -5.440 1.00 0.00 C ATOM 287 CG HIS A 20 -4.459 -17.221 -5.076 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.764 -16.771 -4.977 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.661 -16.153 -4.786 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.740 -15.489 -4.644 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.436 -15.108 -4.526 1.00 0.00 N ATOM 0 H HIS A 20 -1.762 -17.962 -4.999 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.754 -19.304 -3.465 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.604 -18.647 -6.406 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.030 -19.214 -5.560 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.602 -17.331 -5.134 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.581 -16.157 -4.771 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.602 -14.856 -4.493 1.00 0.00 H new ATOM 299 N CYS A 21 -2.237 -21.050 -5.810 1.00 0.00 N ATOM 300 CA CYS A 21 -1.935 -22.404 -6.241 1.00 0.00 C ATOM 301 C CYS A 21 -1.572 -23.231 -5.007 1.00 0.00 C ATOM 302 O CYS A 21 -2.335 -24.103 -4.592 1.00 0.00 O ATOM 303 CB CYS A 21 -0.823 -22.429 -7.292 1.00 0.00 C ATOM 304 SG CYS A 21 -0.444 -24.156 -7.761 1.00 0.00 S ATOM 0 H CYS A 21 -1.827 -20.317 -6.388 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.811 -22.838 -6.724 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.130 -21.864 -8.172 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.071 -21.946 -6.899 1.00 0.00 H new ATOM 0 HG CYS A 21 0.500 -24.166 -8.655 1.00 0.00 H new ATOM 310 N ALA A 22 -0.406 -22.929 -4.453 1.00 0.00 N ATOM 311 CA ALA A 22 0.067 -23.634 -3.274 1.00 0.00 C ATOM 312 C ALA A 22 -1.053 -23.688 -2.233 1.00 0.00 C ATOM 313 O ALA A 22 -1.393 -24.761 -1.737 1.00 0.00 O ATOM 314 CB ALA A 22 1.327 -22.949 -2.741 1.00 0.00 C ATOM 0 H ALA A 22 0.224 -22.206 -4.799 1.00 0.00 H new ATOM 0 HA ALA A 22 0.335 -24.661 -3.523 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.682 -23.478 -1.856 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.101 -22.964 -3.508 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.096 -21.917 -2.478 1.00 0.00 H new ATOM 320 N PHE A 23 -1.595 -22.517 -1.933 1.00 0.00 N ATOM 321 CA PHE A 23 -2.670 -22.417 -0.960 1.00 0.00 C ATOM 322 C PHE A 23 -3.788 -23.413 -1.275 1.00 0.00 C ATOM 323 O PHE A 23 -4.472 -23.889 -0.370 1.00 0.00 O ATOM 324 CB PHE A 23 -3.228 -20.996 -1.054 1.00 0.00 C ATOM 325 CG PHE A 23 -4.606 -20.825 -0.413 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.730 -21.058 -1.144 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.709 -20.440 0.887 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.009 -20.899 -0.549 1.00 0.00 C ATOM 329 CE2 PHE A 23 -5.988 -20.281 1.482 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.111 -20.514 0.751 1.00 0.00 C ATOM 0 H PHE A 23 -1.310 -21.629 -2.346 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.291 -22.640 0.037 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.529 -20.310 -0.576 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.289 -20.709 -2.104 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.649 -21.364 -2.177 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.817 -20.255 1.467 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.901 -21.084 -1.129 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.069 -19.975 2.515 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.084 -20.393 1.203 1.00 0.00 H new ATOM 340 N ALA A 24 -3.939 -23.699 -2.560 1.00 0.00 N ATOM 341 CA ALA A 24 -4.962 -24.629 -3.004 1.00 0.00 C ATOM 342 C ALA A 24 -4.395 -26.050 -2.990 1.00 0.00 C ATOM 343 O ALA A 24 -4.964 -26.943 -2.364 1.00 0.00 O ATOM 344 CB ALA A 24 -5.462 -24.215 -4.390 1.00 0.00 C ATOM 0 H ALA A 24 -3.369 -23.303 -3.308 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.817 -24.609 -2.329 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.230 -24.913 -4.723 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.882 -23.210 -4.340 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.631 -24.226 -5.095 1.00 0.00 H new ATOM 350 N SER A 25 -3.280 -26.215 -3.686 1.00 0.00 N ATOM 351 CA SER A 25 -2.629 -27.512 -3.761 1.00 0.00 C ATOM 352 C SER A 25 -2.406 -28.067 -2.353 1.00 0.00 C ATOM 353 O SER A 25 -2.802 -29.193 -2.056 1.00 0.00 O ATOM 354 CB SER A 25 -1.300 -27.418 -4.512 1.00 0.00 C ATOM 355 OG SER A 25 -1.486 -27.388 -5.925 1.00 0.00 O ATOM 0 H SER A 25 -2.811 -25.472 -4.203 1.00 0.00 H new ATOM 0 HA SER A 25 -3.279 -28.191 -4.313 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.768 -26.520 -4.197 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.673 -28.269 -4.247 1.00 0.00 H new ATOM 0 HG SER A 25 -0.614 -27.326 -6.368 1.00 0.00 H new ATOM 361 N LEU A 26 -1.772 -27.252 -1.524 1.00 0.00 N ATOM 362 CA LEU A 26 -1.490 -27.648 -0.154 1.00 0.00 C ATOM 363 C LEU A 26 -2.731 -27.403 0.707 1.00 0.00 C ATOM 364 O LEU A 26 -3.489 -26.467 0.459 1.00 0.00 O ATOM 365 CB LEU A 26 -0.235 -26.941 0.360 1.00 0.00 C ATOM 366 CG LEU A 26 1.093 -27.417 -0.232 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.101 -26.269 -0.312 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.645 -28.611 0.549 1.00 0.00 C ATOM 0 H LEU A 26 -1.445 -26.319 -1.774 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.270 -28.714 -0.102 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.336 -25.874 0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.192 -27.062 1.442 1.00 0.00 H new ATOM 0 HG LEU A 26 0.910 -27.756 -1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.036 -26.635 -0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.701 -25.477 -0.945 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.285 -25.876 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.589 -28.929 0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.809 -28.322 1.587 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.931 -29.433 0.510 1.00 0.00 H new ATOM 380 N PRO A 27 -2.903 -28.283 1.729 1.00 0.00 N ATOM 381 CA PRO A 27 -4.039 -28.172 2.629 1.00 0.00 C ATOM 382 C PRO A 27 -3.848 -27.016 3.613 1.00 0.00 C ATOM 383 O PRO A 27 -2.718 -26.644 3.928 1.00 0.00 O ATOM 384 CB PRO A 27 -4.131 -29.525 3.315 1.00 0.00 C ATOM 385 CG PRO A 27 -2.775 -30.184 3.122 1.00 0.00 C ATOM 386 CD PRO A 27 -2.026 -29.404 2.054 1.00 0.00 C ATOM 0 HA PRO A 27 -4.968 -27.940 2.107 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.362 -29.411 4.374 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.925 -30.131 2.879 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.215 -30.186 4.057 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.896 -31.225 2.821 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.060 -29.057 2.421 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.831 -30.021 1.177 1.00 0.00 H new ATOM 394 N LYS A 28 -4.969 -26.478 4.070 1.00 0.00 N ATOM 395 CA LYS A 28 -4.939 -25.372 5.011 1.00 0.00 C ATOM 396 C LYS A 28 -4.999 -25.920 6.439 1.00 0.00 C ATOM 397 O LYS A 28 -4.894 -25.163 7.403 1.00 0.00 O ATOM 398 CB LYS A 28 -6.047 -24.366 4.692 1.00 0.00 C ATOM 399 CG LYS A 28 -5.836 -23.738 3.313 1.00 0.00 C ATOM 400 CD LYS A 28 -6.151 -24.739 2.199 1.00 0.00 C ATOM 401 CE LYS A 28 -6.867 -24.055 1.033 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.270 -23.749 1.393 1.00 0.00 N ATOM 0 H LYS A 28 -5.904 -26.788 3.806 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.003 -24.821 4.920 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.016 -24.864 4.724 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.064 -23.585 5.452 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.473 -22.860 3.208 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.805 -23.397 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.227 -25.197 1.845 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.774 -25.542 2.592 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.345 -23.136 0.767 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.843 -24.701 0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.911 -24.239 0.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.457 -24.069 2.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.429 -22.723 1.330 1.00 0.00 H new ATOM 416 N HIS A 29 -5.168 -27.231 6.528 1.00 0.00 N ATOM 417 CA HIS A 29 -5.244 -27.889 7.821 1.00 0.00 C ATOM 418 C HIS A 29 -3.831 -28.185 8.330 1.00 0.00 C ATOM 419 O HIS A 29 -3.651 -28.570 9.484 1.00 0.00 O ATOM 420 CB HIS A 29 -6.121 -29.140 7.744 1.00 0.00 C ATOM 421 CG HIS A 29 -5.758 -30.075 6.615 1.00 0.00 C ATOM 422 ND1 HIS A 29 -4.555 -30.757 6.563 1.00 0.00 N ATOM 423 CD2 HIS A 29 -6.453 -30.435 5.498 1.00 0.00 C ATOM 424 CE1 HIS A 29 -4.537 -31.490 5.460 1.00 0.00 C ATOM 425 NE2 HIS A 29 -5.714 -31.289 4.801 1.00 0.00 N ATOM 0 H HIS A 29 -5.254 -27.855 5.726 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.721 -27.226 8.543 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.049 -29.681 8.688 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -7.161 -28.836 7.630 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -7.438 -30.084 5.227 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.732 -32.134 5.139 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.982 -31.723 3.918 1.00 0.00 H new ATOM 433 N LYS A 30 -2.866 -27.995 7.443 1.00 0.00 N ATOM 434 CA LYS A 30 -1.475 -28.237 7.787 1.00 0.00 C ATOM 435 C LYS A 30 -1.010 -27.177 8.786 1.00 0.00 C ATOM 436 O LYS A 30 -1.637 -26.127 8.921 1.00 0.00 O ATOM 437 CB LYS A 30 -0.615 -28.311 6.523 1.00 0.00 C ATOM 438 CG LYS A 30 -0.195 -29.752 6.229 1.00 0.00 C ATOM 439 CD LYS A 30 1.165 -29.795 5.530 1.00 0.00 C ATOM 440 CE LYS A 30 1.488 -31.209 5.045 1.00 0.00 C ATOM 441 NZ LYS A 30 2.441 -31.868 5.965 1.00 0.00 N ATOM 0 H LYS A 30 -3.020 -27.676 6.486 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.366 -29.205 8.275 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.172 -27.911 5.676 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.271 -27.688 6.645 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.148 -30.318 7.159 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.946 -30.233 5.602 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.165 -29.108 4.684 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.941 -29.456 6.216 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.572 -31.796 4.980 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.912 -31.168 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.649 -32.827 5.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.322 -31.316 6.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.023 -31.925 6.916 1.00 0.00 H new ATOM 455 N PRO A 31 0.116 -27.495 9.480 1.00 0.00 N ATOM 456 CA PRO A 31 0.673 -26.582 10.463 1.00 0.00 C ATOM 457 C PRO A 31 1.383 -25.410 9.783 1.00 0.00 C ATOM 458 O PRO A 31 0.865 -24.294 9.762 1.00 0.00 O ATOM 459 CB PRO A 31 1.608 -27.434 11.306 1.00 0.00 C ATOM 460 CG PRO A 31 1.896 -28.678 10.482 1.00 0.00 C ATOM 461 CD PRO A 31 0.886 -28.729 9.347 1.00 0.00 C ATOM 0 HA PRO A 31 -0.092 -26.117 11.086 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.528 -26.895 11.534 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.146 -27.695 12.258 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.912 -28.648 10.088 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.820 -29.572 11.101 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.382 -28.784 8.378 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.244 -29.607 9.427 1.00 0.00 H new ATOM 469 N GLY A 32 2.556 -25.703 9.242 1.00 0.00 N ATOM 470 CA GLY A 32 3.342 -24.687 8.563 1.00 0.00 C ATOM 471 C GLY A 32 2.825 -24.453 7.142 1.00 0.00 C ATOM 472 O GLY A 32 3.596 -24.485 6.184 1.00 0.00 O ATOM 0 H GLY A 32 2.981 -26.630 9.260 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.302 -23.755 9.126 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.387 -24.994 8.528 1.00 0.00 H new ATOM 476 N PHE A 33 1.523 -24.224 7.050 1.00 0.00 N ATOM 477 CA PHE A 33 0.894 -23.985 5.762 1.00 0.00 C ATOM 478 C PHE A 33 1.599 -22.855 5.009 1.00 0.00 C ATOM 479 O PHE A 33 1.802 -22.942 3.799 1.00 0.00 O ATOM 480 CB PHE A 33 -0.552 -23.573 6.041 1.00 0.00 C ATOM 481 CG PHE A 33 -1.340 -23.181 4.789 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.536 -24.091 3.797 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.844 -21.924 4.668 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.267 -23.727 2.635 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.574 -21.560 3.506 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.771 -22.470 2.514 1.00 0.00 C ATOM 0 H PHE A 33 0.886 -24.199 7.847 1.00 0.00 H new ATOM 0 HA PHE A 33 0.949 -24.884 5.148 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.065 -24.397 6.537 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.552 -22.733 6.736 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.136 -25.090 3.893 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.689 -21.202 5.456 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.423 -24.449 1.847 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.973 -20.561 3.410 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.328 -22.194 1.631 1.00 0.00 H new ATOM 496 N TRP A 34 1.952 -21.820 5.757 1.00 0.00 N ATOM 497 CA TRP A 34 2.630 -20.673 5.175 1.00 0.00 C ATOM 498 C TRP A 34 3.989 -21.142 4.653 1.00 0.00 C ATOM 499 O TRP A 34 4.344 -20.873 3.506 1.00 0.00 O ATOM 500 CB TRP A 34 2.740 -19.530 6.186 1.00 0.00 C ATOM 501 CG TRP A 34 1.408 -18.847 6.501 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.848 -18.645 7.701 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.485 -18.281 5.546 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.363 -17.992 7.590 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.591 -17.764 6.238 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.558 -18.208 4.144 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.675 -17.137 5.613 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.534 -17.579 3.534 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.625 -17.053 4.216 1.00 0.00 C ATOM 0 H TRP A 34 1.782 -21.751 6.760 1.00 0.00 H new ATOM 0 HA TRP A 34 2.057 -20.269 4.340 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.166 -19.917 7.112 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.437 -18.785 5.802 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.289 -18.954 8.637 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.978 -17.726 8.359 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.390 -18.606 3.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.505 -16.739 6.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.528 -17.497 2.457 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.430 -16.582 3.671 1.00 0.00 H new ATOM 520 N SER A 35 4.713 -21.836 5.519 1.00 0.00 N ATOM 521 CA SER A 35 6.025 -22.345 5.159 1.00 0.00 C ATOM 522 C SER A 35 5.935 -23.160 3.868 1.00 0.00 C ATOM 523 O SER A 35 6.865 -23.162 3.063 1.00 0.00 O ATOM 524 CB SER A 35 6.613 -23.199 6.285 1.00 0.00 C ATOM 525 OG SER A 35 6.327 -24.584 6.110 1.00 0.00 O ATOM 0 H SER A 35 4.416 -22.058 6.469 1.00 0.00 H new ATOM 0 HA SER A 35 6.688 -21.495 4.999 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.693 -23.054 6.324 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.212 -22.864 7.241 1.00 0.00 H new ATOM 0 HG SER A 35 5.362 -24.706 5.987 1.00 0.00 H new ATOM 531 N GLU A 36 4.805 -23.834 3.709 1.00 0.00 N ATOM 532 CA GLU A 36 4.581 -24.652 2.529 1.00 0.00 C ATOM 533 C GLU A 36 4.317 -23.764 1.311 1.00 0.00 C ATOM 534 O GLU A 36 5.099 -23.760 0.361 1.00 0.00 O ATOM 535 CB GLU A 36 3.428 -25.632 2.752 1.00 0.00 C ATOM 536 CG GLU A 36 3.786 -26.665 3.822 1.00 0.00 C ATOM 537 CD GLU A 36 2.984 -27.954 3.630 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.893 -27.860 3.028 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.481 -29.005 4.090 1.00 0.00 O ATOM 0 H GLU A 36 4.035 -23.830 4.378 1.00 0.00 H new ATOM 0 HA GLU A 36 5.481 -25.238 2.340 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.535 -25.085 3.054 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.191 -26.139 1.817 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.852 -26.886 3.777 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.587 -26.253 4.811 1.00 0.00 H new ATOM 546 N VAL A 37 3.214 -23.034 1.378 1.00 0.00 N ATOM 547 CA VAL A 37 2.838 -22.144 0.292 1.00 0.00 C ATOM 548 C VAL A 37 4.012 -21.219 -0.033 1.00 0.00 C ATOM 549 O VAL A 37 4.115 -20.708 -1.147 1.00 0.00 O ATOM 550 CB VAL A 37 1.561 -21.384 0.657 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.527 -22.319 1.287 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.870 -20.205 1.582 1.00 0.00 C ATOM 0 H VAL A 37 2.568 -23.040 2.167 1.00 0.00 H new ATOM 0 HA VAL A 37 2.614 -22.714 -0.610 1.00 0.00 H new ATOM 0 HB VAL A 37 1.134 -20.985 -0.263 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.371 -21.753 1.537 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.273 -23.109 0.581 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.941 -22.761 2.193 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.945 -19.682 1.826 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.332 -20.573 2.498 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.554 -19.519 1.081 1.00 0.00 H new ATOM 562 N ALA A 38 4.869 -21.030 0.960 1.00 0.00 N ATOM 563 CA ALA A 38 6.032 -20.176 0.794 1.00 0.00 C ATOM 564 C ALA A 38 7.070 -20.896 -0.070 1.00 0.00 C ATOM 565 O ALA A 38 7.895 -20.255 -0.719 1.00 0.00 O ATOM 566 CB ALA A 38 6.583 -19.790 2.168 1.00 0.00 C ATOM 0 H ALA A 38 4.780 -21.454 1.883 1.00 0.00 H new ATOM 0 HA ALA A 38 5.760 -19.253 0.281 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.456 -19.149 2.043 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.817 -19.255 2.730 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.869 -20.691 2.711 1.00 0.00 H new ATOM 572 N ALA A 39 6.994 -22.219 -0.049 1.00 0.00 N ATOM 573 CA ALA A 39 7.917 -23.033 -0.822 1.00 0.00 C ATOM 574 C ALA A 39 7.785 -22.677 -2.304 1.00 0.00 C ATOM 575 O ALA A 39 8.769 -22.315 -2.949 1.00 0.00 O ATOM 576 CB ALA A 39 7.641 -24.513 -0.551 1.00 0.00 C ATOM 0 H ALA A 39 6.308 -22.747 0.491 1.00 0.00 H new ATOM 0 HA ALA A 39 8.947 -22.834 -0.526 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.333 -25.124 -1.130 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.776 -24.720 0.511 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.617 -24.751 -0.840 1.00 0.00 H new ATOM 582 N ALA A 40 6.563 -22.792 -2.802 1.00 0.00 N ATOM 583 CA ALA A 40 6.290 -22.487 -4.196 1.00 0.00 C ATOM 584 C ALA A 40 6.291 -20.970 -4.391 1.00 0.00 C ATOM 585 O ALA A 40 6.618 -20.479 -5.470 1.00 0.00 O ATOM 586 CB ALA A 40 4.964 -23.127 -4.609 1.00 0.00 C ATOM 0 H ALA A 40 5.750 -23.093 -2.264 1.00 0.00 H new ATOM 0 HA ALA A 40 7.066 -22.903 -4.839 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.760 -22.898 -5.655 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.026 -24.208 -4.480 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.160 -22.732 -3.987 1.00 0.00 H new ATOM 592 N VAL A 41 5.921 -20.268 -3.329 1.00 0.00 N ATOM 593 CA VAL A 41 5.875 -18.817 -3.370 1.00 0.00 C ATOM 594 C VAL A 41 7.244 -18.256 -2.982 1.00 0.00 C ATOM 595 O VAL A 41 7.393 -17.051 -2.787 1.00 0.00 O ATOM 596 CB VAL A 41 4.744 -18.304 -2.477 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.754 -16.775 -2.402 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.387 -18.820 -2.959 1.00 0.00 C ATOM 0 H VAL A 41 5.650 -20.678 -2.435 1.00 0.00 H new ATOM 0 HA VAL A 41 5.656 -18.471 -4.380 1.00 0.00 H new ATOM 0 HB VAL A 41 4.911 -18.690 -1.471 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.940 -16.437 -1.761 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.705 -16.437 -1.990 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.624 -16.361 -3.402 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.601 -18.440 -2.307 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.209 -18.478 -3.979 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.383 -19.910 -2.936 1.00 0.00 H new ATOM 608 N GLY A 42 8.210 -19.157 -2.882 1.00 0.00 N ATOM 609 CA GLY A 42 9.563 -18.768 -2.520 1.00 0.00 C ATOM 610 C GLY A 42 9.807 -17.288 -2.825 1.00 0.00 C ATOM 611 O GLY A 42 10.416 -16.579 -2.026 1.00 0.00 O ATOM 0 H GLY A 42 8.083 -20.156 -3.045 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.728 -18.957 -1.459 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.280 -19.379 -3.068 1.00 0.00 H new ATOM 615 N SER A 43 9.318 -16.867 -3.982 1.00 0.00 N ATOM 616 CA SER A 43 9.476 -15.484 -4.402 1.00 0.00 C ATOM 617 C SER A 43 9.313 -14.551 -3.201 1.00 0.00 C ATOM 618 O SER A 43 9.894 -13.468 -3.169 1.00 0.00 O ATOM 619 CB SER A 43 8.469 -15.123 -5.496 1.00 0.00 C ATOM 620 OG SER A 43 7.172 -15.643 -5.220 1.00 0.00 O ATOM 0 H SER A 43 8.812 -17.458 -4.642 1.00 0.00 H new ATOM 0 HA SER A 43 10.478 -15.363 -4.814 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.412 -14.039 -5.593 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.819 -15.510 -6.453 1.00 0.00 H new ATOM 0 HG SER A 43 7.170 -16.064 -4.335 1.00 0.00 H new ATOM 626 N ARG A 44 8.518 -15.005 -2.243 1.00 0.00 N ATOM 627 CA ARG A 44 8.271 -14.224 -1.043 1.00 0.00 C ATOM 628 C ARG A 44 8.420 -15.101 0.202 1.00 0.00 C ATOM 629 O ARG A 44 8.773 -16.275 0.100 1.00 0.00 O ATOM 630 CB ARG A 44 6.868 -13.613 -1.063 1.00 0.00 C ATOM 631 CG ARG A 44 6.601 -12.896 -2.388 1.00 0.00 C ATOM 632 CD ARG A 44 6.639 -11.377 -2.208 1.00 0.00 C ATOM 633 NE ARG A 44 6.307 -10.708 -3.485 1.00 0.00 N ATOM 634 CZ ARG A 44 6.515 -9.406 -3.727 1.00 0.00 C ATOM 635 NH1 ARG A 44 7.056 -8.627 -2.781 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.182 -8.885 -4.916 1.00 0.00 N ATOM 0 H ARG A 44 8.037 -15.904 -2.274 1.00 0.00 H new ATOM 0 HA ARG A 44 9.006 -13.419 -1.014 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.124 -14.396 -0.913 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.762 -12.910 -0.237 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.346 -13.197 -3.125 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.628 -13.195 -2.778 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.931 -11.076 -1.436 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.628 -11.067 -1.872 1.00 0.00 H new ATOM 0 HE ARG A 44 5.894 -11.273 -4.227 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.310 -9.025 -1.877 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.214 -7.636 -2.965 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.771 -9.479 -5.636 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.340 -7.894 -5.101 1.00 0.00 H new ATOM 650 N SER A 45 8.142 -14.498 1.349 1.00 0.00 N ATOM 651 CA SER A 45 8.241 -15.210 2.611 1.00 0.00 C ATOM 652 C SER A 45 6.874 -15.777 3.001 1.00 0.00 C ATOM 653 O SER A 45 5.850 -15.362 2.461 1.00 0.00 O ATOM 654 CB SER A 45 8.772 -14.297 3.718 1.00 0.00 C ATOM 655 OG SER A 45 9.299 -13.079 3.199 1.00 0.00 O ATOM 0 H SER A 45 7.848 -13.525 1.430 1.00 0.00 H new ATOM 0 HA SER A 45 8.946 -16.032 2.485 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.969 -14.074 4.420 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.549 -14.819 4.277 1.00 0.00 H new ATOM 0 HG SER A 45 9.626 -12.523 3.937 1.00 0.00 H new ATOM 661 N PRO A 46 6.904 -16.741 3.959 1.00 0.00 N ATOM 662 CA PRO A 46 5.680 -17.369 4.427 1.00 0.00 C ATOM 663 C PRO A 46 4.899 -16.430 5.348 1.00 0.00 C ATOM 664 O PRO A 46 3.676 -16.522 5.442 1.00 0.00 O ATOM 665 CB PRO A 46 6.132 -18.643 5.123 1.00 0.00 C ATOM 666 CG PRO A 46 7.609 -18.450 5.426 1.00 0.00 C ATOM 667 CD PRO A 46 8.099 -17.258 4.620 1.00 0.00 C ATOM 0 HA PRO A 46 4.989 -17.598 3.616 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.564 -18.811 6.038 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.974 -19.513 4.486 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.761 -18.278 6.492 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.173 -19.345 5.164 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.553 -16.504 5.264 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.856 -17.555 3.894 1.00 0.00 H new ATOM 675 N GLU A 47 5.637 -15.547 6.003 1.00 0.00 N ATOM 676 CA GLU A 47 5.029 -14.591 6.914 1.00 0.00 C ATOM 677 C GLU A 47 4.315 -13.490 6.127 1.00 0.00 C ATOM 678 O GLU A 47 3.409 -12.839 6.647 1.00 0.00 O ATOM 679 CB GLU A 47 6.072 -13.999 7.863 1.00 0.00 C ATOM 680 CG GLU A 47 6.699 -15.087 8.738 1.00 0.00 C ATOM 681 CD GLU A 47 7.232 -14.499 10.046 1.00 0.00 C ATOM 682 OE1 GLU A 47 7.735 -13.356 9.992 1.00 0.00 O ATOM 683 OE2 GLU A 47 7.125 -15.207 11.071 1.00 0.00 O ATOM 0 H GLU A 47 6.651 -15.473 5.922 1.00 0.00 H new ATOM 0 HA GLU A 47 4.290 -15.115 7.521 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.850 -13.498 7.287 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.606 -13.243 8.495 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.957 -15.856 8.956 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.511 -15.572 8.196 1.00 0.00 H new ATOM 690 N GLU A 48 4.750 -13.314 4.888 1.00 0.00 N ATOM 691 CA GLU A 48 4.164 -12.303 4.026 1.00 0.00 C ATOM 692 C GLU A 48 2.933 -12.864 3.310 1.00 0.00 C ATOM 693 O GLU A 48 1.984 -12.132 3.034 1.00 0.00 O ATOM 694 CB GLU A 48 5.190 -11.778 3.020 1.00 0.00 C ATOM 695 CG GLU A 48 6.490 -11.377 3.721 1.00 0.00 C ATOM 696 CD GLU A 48 6.207 -10.491 4.936 1.00 0.00 C ATOM 697 OE1 GLU A 48 6.072 -9.266 4.725 1.00 0.00 O ATOM 698 OE2 GLU A 48 6.132 -11.058 6.047 1.00 0.00 O ATOM 0 H GLU A 48 5.502 -13.855 4.461 1.00 0.00 H new ATOM 0 HA GLU A 48 3.849 -11.464 4.646 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.397 -12.544 2.273 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.778 -10.919 2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 48 7.028 -12.271 4.036 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.136 -10.846 3.022 1.00 0.00 H new ATOM 705 N CYS A 49 2.989 -14.158 3.031 1.00 0.00 N ATOM 706 CA CYS A 49 1.891 -14.826 2.354 1.00 0.00 C ATOM 707 C CYS A 49 0.622 -14.627 3.185 1.00 0.00 C ATOM 708 O CYS A 49 -0.484 -14.628 2.646 1.00 0.00 O ATOM 709 CB CYS A 49 2.190 -16.307 2.115 1.00 0.00 C ATOM 710 SG CYS A 49 3.693 -16.483 1.085 1.00 0.00 S ATOM 0 H CYS A 49 3.778 -14.762 3.262 1.00 0.00 H new ATOM 0 HA CYS A 49 1.750 -14.388 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.330 -16.817 3.068 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.343 -16.783 1.621 1.00 0.00 H new ATOM 0 HG CYS A 49 4.717 -16.003 1.726 1.00 0.00 H new ATOM 716 N GLN A 50 0.823 -14.461 4.484 1.00 0.00 N ATOM 717 CA GLN A 50 -0.291 -14.261 5.394 1.00 0.00 C ATOM 718 C GLN A 50 -0.794 -12.819 5.310 1.00 0.00 C ATOM 719 O GLN A 50 -1.985 -12.584 5.110 1.00 0.00 O ATOM 720 CB GLN A 50 0.101 -14.621 6.829 1.00 0.00 C ATOM 721 CG GLN A 50 -1.046 -14.336 7.799 1.00 0.00 C ATOM 722 CD GLN A 50 -0.527 -13.701 9.091 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.176 -14.372 10.047 1.00 0.00 O ATOM 724 NE2 GLN A 50 -0.498 -12.371 9.065 1.00 0.00 N ATOM 0 H GLN A 50 1.741 -14.461 4.928 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.101 -14.926 5.095 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.373 -15.675 6.882 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.981 -14.050 7.123 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.769 -13.670 7.327 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.570 -15.263 8.030 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.806 -11.870 8.232 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.167 -11.852 9.878 1.00 0.00 H new ATOM 733 N ARG A 51 0.138 -11.890 5.465 1.00 0.00 N ATOM 734 CA ARG A 51 -0.196 -10.477 5.409 1.00 0.00 C ATOM 735 C ARG A 51 -0.880 -10.146 4.081 1.00 0.00 C ATOM 736 O ARG A 51 -1.811 -9.344 4.041 1.00 0.00 O ATOM 737 CB ARG A 51 1.055 -9.609 5.561 1.00 0.00 C ATOM 738 CG ARG A 51 1.090 -8.935 6.934 1.00 0.00 C ATOM 739 CD ARG A 51 2.461 -9.103 7.592 1.00 0.00 C ATOM 740 NE ARG A 51 2.748 -7.944 8.467 1.00 0.00 N ATOM 741 CZ ARG A 51 3.972 -7.619 8.905 1.00 0.00 C ATOM 742 NH1 ARG A 51 5.029 -8.363 8.554 1.00 0.00 N ATOM 743 NH2 ARG A 51 4.138 -6.549 9.696 1.00 0.00 N ATOM 0 H ARG A 51 1.125 -12.088 5.629 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.875 -10.263 6.235 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.946 -10.223 5.430 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.073 -8.850 4.779 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.861 -7.875 6.829 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.320 -9.366 7.574 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.483 -10.024 8.175 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.232 -9.191 6.827 1.00 0.00 H new ATOM 0 HE ARG A 51 1.965 -7.356 8.754 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.902 -9.177 7.953 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.960 -8.115 8.888 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.333 -5.983 9.964 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.069 -6.301 10.030 1.00 0.00 H new ATOM 757 N LYS A 52 -0.391 -10.781 3.026 1.00 0.00 N ATOM 758 CA LYS A 52 -0.943 -10.564 1.699 1.00 0.00 C ATOM 759 C LYS A 52 -2.372 -11.108 1.651 1.00 0.00 C ATOM 760 O LYS A 52 -3.316 -10.361 1.398 1.00 0.00 O ATOM 761 CB LYS A 52 -0.022 -11.159 0.632 1.00 0.00 C ATOM 762 CG LYS A 52 -0.734 -11.245 -0.720 1.00 0.00 C ATOM 763 CD LYS A 52 -0.950 -9.853 -1.316 1.00 0.00 C ATOM 764 CE LYS A 52 -0.065 -9.639 -2.545 1.00 0.00 C ATOM 765 NZ LYS A 52 -0.873 -9.161 -3.689 1.00 0.00 N ATOM 0 H LYS A 52 0.382 -11.446 3.063 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.000 -9.498 1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.874 -10.546 0.537 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.303 -12.153 0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.144 -11.851 -1.408 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.695 -11.745 -0.598 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.997 -9.730 -1.592 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.727 -9.094 -0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.716 -8.914 -2.316 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.433 -10.572 -2.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.408 -9.430 -4.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.819 -9.591 -3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.961 -8.126 -3.644 1.00 0.00 H new