USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 491 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 34 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 49 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.0668) USER MOD Single : A 10 HIS : no HD1:sc= -1.95 K(o=-1.9,f=-8.3!) USER MOD Single : A 19 LYS NZ :NH3+ 158:sc= -0.996 (180deg=-1.37!) USER MOD Single : A 20 LYS NZ :NH3+ -122:sc= -1.12 (180deg=-3.23!) USER MOD Single : A 22 LYS NZ :NH3+ 157:sc= -0.607 (180deg=-1.24) USER MOD Single : A 24 SER OG : rot 180:sc=-0.00292 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -77:sc= -1.64 USER MOD Single : A 31 GLN :FLIP amide:sc= -0.5 F(o=-1.3!,f=-0.5) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0154 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.59! X(o=-1.6!,f=-1.3) USER MOD Single : A 46 HIS : no HD1:sc= -0.0132 X(o=-0.013,f=-0.3) USER MOD Single : A 52 GLN : amide:sc= -7.95! C(o=-8!,f=-14!) USER MOD Single : A 56 ASN : amide:sc= -4.16! C(o=-4.2!,f=-4.8!) USER MOD Single : A 60 THR OG1 : rot 150:sc= -0.444 USER MOD Single : A 61 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0484) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.879 3.085 -0.602 1.00 0.00 N ATOM 111 CA ASP A 8 9.535 2.633 -1.063 1.00 0.00 C ATOM 112 C ASP A 8 8.935 3.593 -2.091 1.00 0.00 C ATOM 113 O ASP A 8 9.482 4.630 -2.408 1.00 0.00 O ATOM 114 CB ASP A 8 8.597 2.562 0.142 1.00 0.00 C ATOM 115 CG ASP A 8 9.262 1.753 1.259 1.00 0.00 C ATOM 116 OD1 ASP A 8 9.270 0.537 1.158 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.752 2.364 2.195 1.00 0.00 O ATOM 0 HA ASP A 8 9.650 1.656 -1.533 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.364 3.567 0.495 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.653 2.098 -0.145 1.00 0.00 H new ATOM 122 N TRP A 9 7.776 3.241 -2.580 1.00 0.00 N ATOM 123 CA TRP A 9 7.050 4.082 -3.575 1.00 0.00 C ATOM 124 C TRP A 9 6.600 5.374 -2.886 1.00 0.00 C ATOM 125 O TRP A 9 6.076 5.337 -1.790 1.00 0.00 O ATOM 126 CB TRP A 9 5.805 3.296 -4.028 1.00 0.00 C ATOM 127 CG TRP A 9 6.195 2.201 -4.981 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.212 1.322 -4.795 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.522 1.786 -6.208 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.266 0.460 -5.878 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.236 0.688 -6.765 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.388 2.267 -6.903 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.837 0.088 -7.968 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.980 1.661 -8.112 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.704 0.576 -8.642 1.00 0.00 C ATOM 0 H TRP A 9 7.290 2.382 -2.324 1.00 0.00 H new ATOM 0 HA TRP A 9 7.687 4.321 -4.427 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.301 2.870 -3.161 1.00 0.00 H new ATOM 0 HB3 TRP A 9 5.096 3.970 -4.509 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.872 1.298 -3.941 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.981 -0.256 -6.004 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.831 3.103 -6.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.396 -0.743 -8.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.109 2.032 -8.632 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.388 0.118 -9.568 1.00 0.00 H new ATOM 146 N HIS A 10 6.776 6.514 -3.513 1.00 0.00 N ATOM 147 CA HIS A 10 6.327 7.795 -2.876 1.00 0.00 C ATOM 148 C HIS A 10 4.924 7.587 -2.301 1.00 0.00 C ATOM 149 O HIS A 10 4.132 6.843 -2.844 1.00 0.00 O ATOM 150 CB HIS A 10 6.285 8.914 -3.930 1.00 0.00 C ATOM 151 CG HIS A 10 6.308 10.265 -3.256 1.00 0.00 C ATOM 152 ND1 HIS A 10 5.491 10.569 -2.178 1.00 0.00 N ATOM 153 CD2 HIS A 10 7.039 11.401 -3.502 1.00 0.00 C ATOM 154 CE1 HIS A 10 5.747 11.841 -1.821 1.00 0.00 C ATOM 155 NE2 HIS A 10 6.682 12.395 -2.596 1.00 0.00 N ATOM 0 H HIS A 10 7.208 6.613 -4.432 1.00 0.00 H new ATOM 0 HA HIS A 10 7.021 8.078 -2.085 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.137 8.821 -4.604 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.385 8.818 -4.538 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.779 11.507 -4.281 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.255 12.352 -1.006 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.055 13.343 -2.537 1.00 0.00 H new ATOM 163 N ARG A 11 4.608 8.217 -1.208 1.00 0.00 N ATOM 164 CA ARG A 11 3.255 8.022 -0.619 1.00 0.00 C ATOM 165 C ARG A 11 2.190 8.191 -1.707 1.00 0.00 C ATOM 166 O ARG A 11 1.195 7.504 -1.712 1.00 0.00 O ATOM 167 CB ARG A 11 3.035 9.023 0.530 1.00 0.00 C ATOM 168 CG ARG A 11 2.803 10.458 -0.010 1.00 0.00 C ATOM 169 CD ARG A 11 1.294 10.766 -0.100 1.00 0.00 C ATOM 170 NE ARG A 11 1.033 11.740 -1.208 1.00 0.00 N ATOM 171 CZ ARG A 11 1.739 12.835 -1.333 1.00 0.00 C ATOM 172 NH1 ARG A 11 2.556 13.212 -0.388 1.00 0.00 N ATOM 173 NH2 ARG A 11 1.577 13.593 -2.385 1.00 0.00 N ATOM 0 H ARG A 11 5.221 8.854 -0.699 1.00 0.00 H new ATOM 0 HA ARG A 11 3.175 7.014 -0.212 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.176 8.713 1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.901 9.017 1.192 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.289 11.182 0.644 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.260 10.561 -0.994 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.737 9.846 -0.275 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.942 11.177 0.846 1.00 0.00 H new ATOM 0 HE ARG A 11 0.290 11.546 -1.879 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.649 12.651 0.459 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.101 14.067 -0.496 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.903 13.330 -3.104 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.125 14.447 -2.487 1.00 0.00 H new ATOM 187 N ALA A 12 2.389 9.082 -2.640 1.00 0.00 N ATOM 188 CA ALA A 12 1.375 9.260 -3.725 1.00 0.00 C ATOM 189 C ALA A 12 1.667 8.278 -4.866 1.00 0.00 C ATOM 190 O ALA A 12 0.815 8.004 -5.684 1.00 0.00 O ATOM 191 CB ALA A 12 1.403 10.696 -4.244 1.00 0.00 C ATOM 0 H ALA A 12 3.204 9.692 -2.700 1.00 0.00 H new ATOM 0 HA ALA A 12 0.382 9.057 -3.324 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.660 10.812 -5.033 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.176 11.382 -3.428 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.393 10.920 -4.641 1.00 0.00 H new ATOM 197 N ASP A 13 2.852 7.725 -4.925 1.00 0.00 N ATOM 198 CA ASP A 13 3.137 6.746 -6.012 1.00 0.00 C ATOM 199 C ASP A 13 2.283 5.521 -5.731 1.00 0.00 C ATOM 200 O ASP A 13 1.935 4.763 -6.614 1.00 0.00 O ATOM 201 CB ASP A 13 4.619 6.362 -6.009 1.00 0.00 C ATOM 202 CG ASP A 13 5.436 7.449 -6.712 1.00 0.00 C ATOM 203 OD1 ASP A 13 4.854 8.459 -7.076 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.629 7.253 -6.877 1.00 0.00 O ATOM 0 H ASP A 13 3.621 7.906 -4.279 1.00 0.00 H new ATOM 0 HA ASP A 13 2.908 7.173 -6.989 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.970 6.236 -4.985 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.758 5.406 -6.514 1.00 0.00 H new ATOM 209 N VAL A 14 1.916 5.354 -4.494 1.00 0.00 N ATOM 210 CA VAL A 14 1.049 4.212 -4.116 1.00 0.00 C ATOM 211 C VAL A 14 -0.394 4.583 -4.463 1.00 0.00 C ATOM 212 O VAL A 14 -1.056 3.905 -5.223 1.00 0.00 O ATOM 213 CB VAL A 14 1.177 3.958 -2.610 1.00 0.00 C ATOM 214 CG1 VAL A 14 0.268 2.796 -2.205 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.628 3.614 -2.275 1.00 0.00 C ATOM 0 H VAL A 14 2.183 5.966 -3.723 1.00 0.00 H new ATOM 0 HA VAL A 14 1.342 3.308 -4.650 1.00 0.00 H new ATOM 0 HB VAL A 14 0.880 4.854 -2.065 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.361 2.618 -1.134 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.767 3.043 -2.443 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.561 1.898 -2.749 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.721 3.433 -1.204 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.925 2.719 -2.822 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.274 4.444 -2.560 1.00 0.00 H new ATOM 225 N ILE A 15 -0.871 5.676 -3.934 1.00 0.00 N ATOM 226 CA ILE A 15 -2.263 6.118 -4.239 1.00 0.00 C ATOM 227 C ILE A 15 -2.371 6.423 -5.740 1.00 0.00 C ATOM 228 O ILE A 15 -3.171 5.852 -6.453 1.00 0.00 O ATOM 229 CB ILE A 15 -2.594 7.411 -3.457 1.00 0.00 C ATOM 230 CG1 ILE A 15 -2.762 7.147 -1.944 1.00 0.00 C ATOM 231 CG2 ILE A 15 -3.908 8.007 -3.995 1.00 0.00 C ATOM 232 CD1 ILE A 15 -1.736 6.139 -1.424 1.00 0.00 C ATOM 0 H ILE A 15 -0.354 6.286 -3.300 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.957 5.328 -3.953 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.761 8.101 -3.595 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.659 8.085 -1.398 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.768 6.774 -1.750 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.145 8.919 -3.447 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.795 8.239 -5.054 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.715 7.285 -3.866 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.889 5.982 -0.356 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.856 5.192 -1.951 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.730 6.523 -1.594 1.00 0.00 H new ATOM 244 N ALA A 16 -1.580 7.352 -6.205 1.00 0.00 N ATOM 245 CA ALA A 16 -1.621 7.749 -7.641 1.00 0.00 C ATOM 246 C ALA A 16 -1.432 6.532 -8.540 1.00 0.00 C ATOM 247 O ALA A 16 -2.256 6.231 -9.379 1.00 0.00 O ATOM 248 CB ALA A 16 -0.508 8.762 -7.915 1.00 0.00 C ATOM 0 H ALA A 16 -0.898 7.860 -5.642 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.593 8.194 -7.856 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.534 9.056 -8.964 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.654 9.642 -7.288 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.458 8.311 -7.688 1.00 0.00 H new ATOM 254 N GLY A 17 -0.340 5.843 -8.384 1.00 0.00 N ATOM 255 CA GLY A 17 -0.073 4.652 -9.237 1.00 0.00 C ATOM 256 C GLY A 17 -1.327 3.782 -9.341 1.00 0.00 C ATOM 257 O GLY A 17 -1.769 3.437 -10.418 1.00 0.00 O ATOM 0 H GLY A 17 0.385 6.054 -7.698 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.240 4.971 -10.231 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.747 4.071 -8.816 1.00 0.00 H new ATOM 261 N LEU A 18 -1.896 3.417 -8.230 1.00 0.00 N ATOM 262 CA LEU A 18 -3.114 2.557 -8.252 1.00 0.00 C ATOM 263 C LEU A 18 -4.300 3.327 -8.855 1.00 0.00 C ATOM 264 O LEU A 18 -5.090 2.779 -9.597 1.00 0.00 O ATOM 265 CB LEU A 18 -3.436 2.143 -6.808 1.00 0.00 C ATOM 266 CG LEU A 18 -2.469 1.029 -6.353 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.408 0.992 -4.826 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.956 -0.341 -6.844 1.00 0.00 C ATOM 0 H LEU A 18 -1.569 3.678 -7.300 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.935 1.675 -8.866 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.350 3.004 -6.146 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.466 1.792 -6.742 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.485 1.242 -6.771 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.725 0.205 -4.508 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.053 1.953 -4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.402 0.792 -4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.262 -1.114 -6.514 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.946 -0.543 -6.435 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.007 -0.340 -7.933 1.00 0.00 H new ATOM 280 N LYS A 19 -4.438 4.584 -8.536 1.00 0.00 N ATOM 281 CA LYS A 19 -5.583 5.384 -9.081 1.00 0.00 C ATOM 282 C LYS A 19 -5.467 5.521 -10.606 1.00 0.00 C ATOM 283 O LYS A 19 -6.433 5.810 -11.285 1.00 0.00 O ATOM 284 CB LYS A 19 -5.566 6.789 -8.434 1.00 0.00 C ATOM 285 CG LYS A 19 -6.501 6.842 -7.222 1.00 0.00 C ATOM 286 CD LYS A 19 -6.622 8.289 -6.741 1.00 0.00 C ATOM 287 CE LYS A 19 -7.382 8.329 -5.415 1.00 0.00 C ATOM 288 NZ LYS A 19 -8.804 7.947 -5.647 1.00 0.00 N ATOM 0 H LYS A 19 -3.808 5.098 -7.920 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.518 4.874 -8.849 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.551 7.040 -8.127 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.871 7.536 -9.167 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.483 6.452 -7.488 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.114 6.212 -6.422 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.631 8.725 -6.617 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.143 8.888 -7.488 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.923 7.647 -4.699 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.328 9.328 -4.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.224 7.613 -4.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.334 8.773 -5.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.848 7.188 -6.356 1.00 0.00 H new ATOM 302 N LYS A 20 -4.298 5.347 -11.145 1.00 0.00 N ATOM 303 CA LYS A 20 -4.135 5.500 -12.623 1.00 0.00 C ATOM 304 C LYS A 20 -5.099 4.577 -13.345 1.00 0.00 C ATOM 305 O LYS A 20 -5.634 4.914 -14.382 1.00 0.00 O ATOM 306 CB LYS A 20 -2.696 5.180 -13.045 1.00 0.00 C ATOM 307 CG LYS A 20 -1.787 6.368 -12.723 1.00 0.00 C ATOM 308 CD LYS A 20 -0.367 6.094 -13.246 1.00 0.00 C ATOM 309 CE LYS A 20 -0.340 6.108 -14.786 1.00 0.00 C ATOM 310 NZ LYS A 20 -0.630 4.741 -15.304 1.00 0.00 N ATOM 0 H LYS A 20 -3.448 5.107 -10.634 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.353 6.534 -12.890 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.344 4.289 -12.525 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.660 4.961 -14.112 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.184 7.275 -13.179 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.762 6.537 -11.646 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.320 6.847 -12.859 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.020 5.128 -12.880 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.077 6.816 -15.166 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.635 6.442 -15.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.160 4.420 -15.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.750 4.086 -14.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.503 4.762 -15.869 1.00 0.00 H new ATOM 324 N ARG A 21 -5.350 3.429 -12.801 1.00 0.00 N ATOM 325 CA ARG A 21 -6.305 2.508 -13.449 1.00 0.00 C ATOM 326 C ARG A 21 -7.665 2.818 -12.854 1.00 0.00 C ATOM 327 O ARG A 21 -8.337 3.739 -13.270 1.00 0.00 O ATOM 328 CB ARG A 21 -5.912 1.064 -13.139 1.00 0.00 C ATOM 329 CG ARG A 21 -4.636 0.709 -13.906 1.00 0.00 C ATOM 330 CD ARG A 21 -4.123 -0.660 -13.458 1.00 0.00 C ATOM 331 NE ARG A 21 -4.991 -1.732 -14.019 1.00 0.00 N ATOM 332 CZ ARG A 21 -4.569 -2.967 -14.040 1.00 0.00 C ATOM 333 NH1 ARG A 21 -3.383 -3.257 -13.580 1.00 0.00 N ATOM 334 NH2 ARG A 21 -5.330 -3.911 -14.522 1.00 0.00 N ATOM 0 H ARG A 21 -4.934 3.089 -11.934 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.312 2.630 -14.532 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.752 0.941 -12.068 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.719 0.387 -13.420 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.836 0.699 -14.977 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.873 1.468 -13.731 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.095 -0.800 -13.791 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.116 -0.718 -12.370 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.914 -1.502 -14.386 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.787 -2.519 -13.205 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.052 -4.222 -13.596 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.257 -3.684 -14.883 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.998 -4.875 -14.537 1.00 0.00 H new ATOM 348 N LYS A 22 -8.068 2.086 -11.864 1.00 0.00 N ATOM 349 CA LYS A 22 -9.372 2.382 -11.219 1.00 0.00 C ATOM 350 C LYS A 22 -9.358 1.857 -9.783 1.00 0.00 C ATOM 351 O LYS A 22 -10.136 0.992 -9.435 1.00 0.00 O ATOM 352 CB LYS A 22 -10.505 1.718 -12.005 1.00 0.00 C ATOM 353 CG LYS A 22 -10.107 0.279 -12.352 1.00 0.00 C ATOM 354 CD LYS A 22 -11.335 -0.498 -12.837 1.00 0.00 C ATOM 355 CE LYS A 22 -11.950 0.201 -14.052 1.00 0.00 C ATOM 356 NZ LYS A 22 -10.869 0.629 -14.986 1.00 0.00 N ATOM 0 H LYS A 22 -7.555 1.297 -11.472 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.534 3.460 -11.209 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.422 1.722 -11.416 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.709 2.281 -12.916 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.338 0.281 -13.125 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.678 -0.210 -11.477 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.051 -1.517 -13.099 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.071 -0.568 -12.036 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.638 -0.473 -14.562 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.530 1.066 -13.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.260 0.737 -15.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.475 1.538 -14.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.117 -0.089 -14.999 1.00 0.00 H new ATOM 370 N LEU A 23 -8.478 2.357 -8.948 1.00 0.00 N ATOM 371 CA LEU A 23 -8.421 1.858 -7.534 1.00 0.00 C ATOM 372 C LEU A 23 -8.241 3.021 -6.554 1.00 0.00 C ATOM 373 O LEU A 23 -7.590 4.007 -6.836 1.00 0.00 O ATOM 374 CB LEU A 23 -7.233 0.897 -7.372 1.00 0.00 C ATOM 375 CG LEU A 23 -7.573 -0.502 -7.901 1.00 0.00 C ATOM 376 CD1 LEU A 23 -6.307 -1.357 -7.821 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.688 -1.156 -7.051 1.00 0.00 C ATOM 0 H LEU A 23 -7.801 3.084 -9.181 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.358 1.345 -7.318 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.369 1.290 -7.907 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.955 0.833 -6.320 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.930 -0.427 -8.928 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.521 -2.359 -8.192 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.523 -0.905 -8.429 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.973 -1.417 -6.785 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.912 -2.147 -7.445 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.353 -1.244 -6.017 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.585 -0.538 -7.091 1.00 0.00 H new ATOM 389 N SER A 24 -8.800 2.872 -5.388 1.00 0.00 N ATOM 390 CA SER A 24 -8.672 3.909 -4.331 1.00 0.00 C ATOM 391 C SER A 24 -8.724 3.198 -2.978 1.00 0.00 C ATOM 392 O SER A 24 -9.565 2.352 -2.758 1.00 0.00 O ATOM 393 CB SER A 24 -9.829 4.904 -4.439 1.00 0.00 C ATOM 394 OG SER A 24 -11.032 4.196 -4.705 1.00 0.00 O ATOM 0 H SER A 24 -9.352 2.058 -5.118 1.00 0.00 H new ATOM 0 HA SER A 24 -7.736 4.456 -4.441 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.924 5.471 -3.513 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.633 5.623 -5.234 1.00 0.00 H new ATOM 0 HG SER A 24 -11.776 4.830 -4.773 1.00 0.00 H new ATOM 400 N LEU A 25 -7.830 3.507 -2.079 1.00 0.00 N ATOM 401 CA LEU A 25 -7.849 2.814 -0.754 1.00 0.00 C ATOM 402 C LEU A 25 -9.276 2.793 -0.203 1.00 0.00 C ATOM 403 O LEU A 25 -9.662 1.893 0.513 1.00 0.00 O ATOM 404 CB LEU A 25 -6.953 3.551 0.246 1.00 0.00 C ATOM 405 CG LEU A 25 -5.523 3.697 -0.312 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.832 4.891 0.354 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.710 2.429 -0.018 1.00 0.00 C ATOM 0 H LEU A 25 -7.093 4.202 -2.200 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.483 1.797 -0.893 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.369 4.536 0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.927 3.006 1.190 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.581 3.851 -1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.821 4.993 -0.041 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.396 5.800 0.147 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.786 4.730 1.431 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.702 2.543 -0.416 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.659 2.271 1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.191 1.571 -0.488 1.00 0.00 H new ATOM 419 N SER A 26 -10.061 3.783 -0.526 1.00 0.00 N ATOM 420 CA SER A 26 -11.460 3.818 -0.018 1.00 0.00 C ATOM 421 C SER A 26 -12.265 2.679 -0.649 1.00 0.00 C ATOM 422 O SER A 26 -13.163 2.132 -0.043 1.00 0.00 O ATOM 423 CB SER A 26 -12.099 5.159 -0.381 1.00 0.00 C ATOM 424 OG SER A 26 -13.513 5.040 -0.305 1.00 0.00 O ATOM 0 H SER A 26 -9.794 4.569 -1.119 1.00 0.00 H new ATOM 0 HA SER A 26 -11.456 3.698 1.065 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.751 5.937 0.299 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.801 5.457 -1.386 1.00 0.00 H new ATOM 0 HG SER A 26 -13.926 5.898 -0.536 1.00 0.00 H new ATOM 430 N ALA A 27 -11.953 2.330 -1.866 1.00 0.00 N ATOM 431 CA ALA A 27 -12.700 1.235 -2.550 1.00 0.00 C ATOM 432 C ALA A 27 -12.341 -0.123 -1.934 1.00 0.00 C ATOM 433 O ALA A 27 -13.185 -0.813 -1.404 1.00 0.00 O ATOM 434 CB ALA A 27 -12.332 1.227 -4.035 1.00 0.00 C ATOM 0 H ALA A 27 -11.210 2.757 -2.419 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.770 1.407 -2.429 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.875 0.428 -4.540 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.598 2.185 -4.481 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.260 1.062 -4.143 1.00 0.00 H new ATOM 440 N LEU A 28 -11.099 -0.515 -2.003 1.00 0.00 N ATOM 441 CA LEU A 28 -10.706 -1.836 -1.431 1.00 0.00 C ATOM 442 C LEU A 28 -10.968 -1.843 0.079 1.00 0.00 C ATOM 443 O LEU A 28 -11.306 -2.857 0.649 1.00 0.00 O ATOM 444 CB LEU A 28 -9.211 -2.116 -1.707 1.00 0.00 C ATOM 445 CG LEU A 28 -8.405 -0.790 -1.769 1.00 0.00 C ATOM 446 CD1 LEU A 28 -7.018 -0.988 -1.148 1.00 0.00 C ATOM 447 CD2 LEU A 28 -8.227 -0.353 -3.230 1.00 0.00 C ATOM 0 H LEU A 28 -10.341 0.019 -2.429 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.301 -2.617 -1.904 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.806 -2.757 -0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.105 -2.656 -2.648 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.953 -0.027 -1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.461 -0.052 -1.196 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.126 -1.293 -0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.480 -1.760 -1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.661 0.578 -3.265 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.688 -1.126 -3.778 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.205 -0.200 -3.686 1.00 0.00 H new ATOM 459 N SER A 29 -10.828 -0.729 0.737 1.00 0.00 N ATOM 460 CA SER A 29 -11.074 -0.718 2.205 1.00 0.00 C ATOM 461 C SER A 29 -12.554 -1.024 2.480 1.00 0.00 C ATOM 462 O SER A 29 -12.887 -1.896 3.257 1.00 0.00 O ATOM 463 CB SER A 29 -10.743 0.657 2.771 1.00 0.00 C ATOM 464 OG SER A 29 -11.543 1.635 2.125 1.00 0.00 O ATOM 0 H SER A 29 -10.557 0.166 0.329 1.00 0.00 H new ATOM 0 HA SER A 29 -10.444 -1.472 2.677 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.925 0.674 3.846 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.686 0.879 2.623 1.00 0.00 H new ATOM 0 HG SER A 29 -11.178 1.821 1.235 1.00 0.00 H new ATOM 470 N ARG A 30 -13.440 -0.291 1.856 1.00 0.00 N ATOM 471 CA ARG A 30 -14.902 -0.508 2.073 1.00 0.00 C ATOM 472 C ARG A 30 -15.373 -1.815 1.411 1.00 0.00 C ATOM 473 O ARG A 30 -16.296 -2.451 1.878 1.00 0.00 O ATOM 474 CB ARG A 30 -15.671 0.688 1.483 1.00 0.00 C ATOM 475 CG ARG A 30 -17.159 0.342 1.307 1.00 0.00 C ATOM 476 CD ARG A 30 -17.979 1.628 1.177 1.00 0.00 C ATOM 477 NE ARG A 30 -19.317 1.305 0.605 1.00 0.00 N ATOM 478 CZ ARG A 30 -20.282 2.182 0.663 1.00 0.00 C ATOM 479 NH1 ARG A 30 -20.076 3.346 1.216 1.00 0.00 N ATOM 480 NH2 ARG A 30 -21.454 1.895 0.166 1.00 0.00 N ATOM 0 H ARG A 30 -13.211 0.455 1.200 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.095 -0.589 3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -15.568 1.552 2.139 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -15.240 0.965 0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -17.295 -0.278 0.421 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -17.510 -0.239 2.160 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -18.093 2.100 2.153 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -17.460 2.341 0.536 1.00 0.00 H new ATOM 0 HE ARG A 30 -19.479 0.398 0.168 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -19.160 3.571 1.604 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -20.831 4.030 1.261 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -21.615 0.986 -0.267 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -22.209 2.580 0.211 1.00 0.00 H new ATOM 494 N GLN A 31 -14.782 -2.200 0.318 1.00 0.00 N ATOM 495 CA GLN A 31 -15.240 -3.439 -0.375 1.00 0.00 C ATOM 496 C GLN A 31 -14.960 -4.685 0.473 1.00 0.00 C ATOM 497 O GLN A 31 -15.661 -5.673 0.363 1.00 0.00 O ATOM 498 CB GLN A 31 -14.530 -3.550 -1.723 1.00 0.00 C ATOM 499 CG GLN A 31 -15.130 -2.532 -2.698 1.00 0.00 C ATOM 500 CD GLN A 31 -14.205 -2.370 -3.905 1.00 0.00 C ATOM 501 OE1 GLN A 31 -13.177 -3.162 -4.035 1.00 0.00 O flip ATOM 502 NE2 GLN A 31 -14.421 -1.513 -4.739 1.00 0.00 N flip ATOM 0 H GLN A 31 -14.003 -1.714 -0.127 1.00 0.00 H new ATOM 0 HA GLN A 31 -16.317 -3.377 -0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.462 -3.368 -1.601 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -14.637 -4.559 -2.121 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -16.116 -2.863 -3.025 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -15.265 -1.572 -2.200 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -15.225 -0.894 -4.637 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -13.798 -1.413 -5.541 1.00 0.00 H new ATOM 511 N PHE A 32 -13.959 -4.658 1.320 1.00 0.00 N ATOM 512 CA PHE A 32 -13.660 -5.863 2.170 1.00 0.00 C ATOM 513 C PHE A 32 -14.245 -5.653 3.571 1.00 0.00 C ATOM 514 O PHE A 32 -14.522 -6.603 4.277 1.00 0.00 O ATOM 515 CB PHE A 32 -12.137 -6.080 2.252 1.00 0.00 C ATOM 516 CG PHE A 32 -11.664 -6.807 1.008 1.00 0.00 C ATOM 517 CD1 PHE A 32 -11.330 -6.088 -0.157 1.00 0.00 C ATOM 518 CD2 PHE A 32 -11.576 -8.214 1.012 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.907 -6.773 -1.312 1.00 0.00 C ATOM 520 CE2 PHE A 32 -11.150 -8.898 -0.144 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.817 -8.178 -1.305 1.00 0.00 C ATOM 0 H PHE A 32 -13.338 -3.862 1.462 1.00 0.00 H new ATOM 0 HA PHE A 32 -14.113 -6.748 1.723 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.626 -5.121 2.343 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.888 -6.659 3.142 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.399 -5.010 -0.164 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.835 -8.768 1.902 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.651 -6.220 -2.204 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -11.079 -9.976 -0.138 1.00 0.00 H new ATOM 0 HZ PHE A 32 -10.492 -8.703 -2.191 1.00 0.00 H new ATOM 531 N GLY A 33 -14.460 -4.421 3.971 1.00 0.00 N ATOM 532 CA GLY A 33 -15.055 -4.147 5.320 1.00 0.00 C ATOM 533 C GLY A 33 -14.192 -3.150 6.093 1.00 0.00 C ATOM 534 O GLY A 33 -14.681 -2.165 6.609 1.00 0.00 O ATOM 0 H GLY A 33 -14.248 -3.590 3.419 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.064 -3.751 5.205 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.139 -5.077 5.883 1.00 0.00 H new ATOM 538 N TYR A 34 -12.917 -3.400 6.188 1.00 0.00 N ATOM 539 CA TYR A 34 -12.037 -2.467 6.950 1.00 0.00 C ATOM 540 C TYR A 34 -12.326 -1.017 6.548 1.00 0.00 C ATOM 541 O TYR A 34 -12.260 -0.653 5.390 1.00 0.00 O ATOM 542 CB TYR A 34 -10.570 -2.793 6.672 1.00 0.00 C ATOM 543 CG TYR A 34 -10.342 -4.286 6.788 1.00 0.00 C ATOM 544 CD1 TYR A 34 -10.701 -4.970 7.968 1.00 0.00 C ATOM 545 CD2 TYR A 34 -9.773 -4.995 5.714 1.00 0.00 C ATOM 546 CE1 TYR A 34 -10.491 -6.357 8.070 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.564 -6.379 5.817 1.00 0.00 C ATOM 548 CZ TYR A 34 -9.922 -7.063 6.994 1.00 0.00 C ATOM 549 OH TYR A 34 -9.716 -8.423 7.094 1.00 0.00 O ATOM 0 H TYR A 34 -12.446 -4.205 5.774 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.239 -2.587 8.014 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.295 -2.451 5.674 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -9.931 -2.263 7.378 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.138 -4.428 8.794 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.497 -4.474 4.809 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -10.766 -6.880 8.974 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.127 -6.921 4.991 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.316 -8.755 6.263 1.00 0.00 H new ATOM 559 N ALA A 35 -12.653 -0.190 7.505 1.00 0.00 N ATOM 560 CA ALA A 35 -12.953 1.237 7.198 1.00 0.00 C ATOM 561 C ALA A 35 -11.799 1.832 6.360 1.00 0.00 C ATOM 562 O ALA A 35 -10.722 1.274 6.334 1.00 0.00 O ATOM 563 CB ALA A 35 -13.119 2.011 8.527 1.00 0.00 C ATOM 0 H ALA A 35 -12.725 -0.444 8.490 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.876 1.316 6.624 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.339 3.057 8.314 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -13.938 1.578 9.101 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.197 1.945 9.104 1.00 0.00 H new ATOM 569 N PRO A 36 -12.049 2.951 5.703 1.00 0.00 N ATOM 570 CA PRO A 36 -11.015 3.613 4.877 1.00 0.00 C ATOM 571 C PRO A 36 -9.788 3.977 5.730 1.00 0.00 C ATOM 572 O PRO A 36 -8.673 4.007 5.246 1.00 0.00 O ATOM 573 CB PRO A 36 -11.703 4.884 4.319 1.00 0.00 C ATOM 574 CG PRO A 36 -13.135 4.945 4.928 1.00 0.00 C ATOM 575 CD PRO A 36 -13.361 3.640 5.721 1.00 0.00 C ATOM 0 HA PRO A 36 -10.649 2.967 4.079 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.135 5.776 4.584 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.750 4.848 3.231 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.237 5.812 5.581 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.882 5.049 4.141 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.684 3.848 6.741 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.136 3.027 5.260 1.00 0.00 H new ATOM 583 N THR A 37 -9.984 4.269 6.986 1.00 0.00 N ATOM 584 CA THR A 37 -8.828 4.646 7.851 1.00 0.00 C ATOM 585 C THR A 37 -7.877 3.455 8.009 1.00 0.00 C ATOM 586 O THR A 37 -6.675 3.617 8.082 1.00 0.00 O ATOM 587 CB THR A 37 -9.341 5.073 9.228 1.00 0.00 C ATOM 588 OG1 THR A 37 -10.310 4.138 9.681 1.00 0.00 O ATOM 589 CG2 THR A 37 -9.976 6.462 9.133 1.00 0.00 C ATOM 0 H THR A 37 -10.892 4.263 7.451 1.00 0.00 H new ATOM 0 HA THR A 37 -8.290 5.472 7.385 1.00 0.00 H new ATOM 0 HB THR A 37 -8.508 5.105 9.931 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.638 4.409 10.564 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.340 6.763 10.115 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.232 7.179 8.786 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.809 6.434 8.430 1.00 0.00 H new ATOM 597 N THR A 38 -8.402 2.262 8.071 1.00 0.00 N ATOM 598 CA THR A 38 -7.523 1.071 8.236 1.00 0.00 C ATOM 599 C THR A 38 -6.474 1.027 7.117 1.00 0.00 C ATOM 600 O THR A 38 -5.287 1.078 7.370 1.00 0.00 O ATOM 601 CB THR A 38 -8.379 -0.202 8.192 1.00 0.00 C ATOM 602 OG1 THR A 38 -9.163 -0.274 9.376 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.486 -1.452 8.095 1.00 0.00 C ATOM 0 H THR A 38 -9.400 2.061 8.015 1.00 0.00 H new ATOM 0 HA THR A 38 -7.010 1.136 9.196 1.00 0.00 H new ATOM 0 HB THR A 38 -9.024 -0.165 7.314 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.714 -1.084 9.355 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.111 -2.344 8.065 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.884 -1.400 7.188 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.829 -1.498 8.964 1.00 0.00 H new ATOM 611 N LEU A 39 -6.897 0.916 5.887 1.00 0.00 N ATOM 612 CA LEU A 39 -5.912 0.854 4.769 1.00 0.00 C ATOM 613 C LEU A 39 -4.915 2.013 4.913 1.00 0.00 C ATOM 614 O LEU A 39 -3.719 1.830 4.801 1.00 0.00 O ATOM 615 CB LEU A 39 -6.658 0.959 3.419 1.00 0.00 C ATOM 616 CG LEU A 39 -6.970 -0.428 2.825 1.00 0.00 C ATOM 617 CD1 LEU A 39 -5.717 -1.020 2.156 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.487 -1.389 3.914 1.00 0.00 C ATOM 0 H LEU A 39 -7.877 0.866 5.608 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.372 -0.092 4.802 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.587 1.511 3.560 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.053 1.528 2.713 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.750 -0.305 2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.954 -2.000 1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.385 -0.358 1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.923 -1.122 2.896 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.700 -2.361 3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.729 -1.502 4.689 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.398 -0.984 4.354 1.00 0.00 H new ATOM 630 N ALA A 40 -5.393 3.200 5.150 1.00 0.00 N ATOM 631 CA ALA A 40 -4.467 4.356 5.296 1.00 0.00 C ATOM 632 C ALA A 40 -3.435 4.047 6.384 1.00 0.00 C ATOM 633 O ALA A 40 -2.254 3.930 6.123 1.00 0.00 O ATOM 634 CB ALA A 40 -5.262 5.602 5.684 1.00 0.00 C ATOM 0 H ALA A 40 -6.384 3.421 5.249 1.00 0.00 H new ATOM 0 HA ALA A 40 -3.956 4.534 4.350 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.583 6.448 5.791 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.996 5.821 4.909 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.775 5.427 6.630 1.00 0.00 H new ATOM 640 N ASN A 41 -3.879 3.919 7.606 1.00 0.00 N ATOM 641 CA ASN A 41 -2.940 3.625 8.729 1.00 0.00 C ATOM 642 C ASN A 41 -2.153 2.339 8.448 1.00 0.00 C ATOM 643 O ASN A 41 -1.245 1.992 9.176 1.00 0.00 O ATOM 644 CB ASN A 41 -3.735 3.460 10.025 1.00 0.00 C ATOM 645 CG ASN A 41 -4.593 4.704 10.260 1.00 0.00 C ATOM 646 OD1 ASN A 41 -4.077 5.768 10.537 1.00 0.00 O ATOM 647 ND2 ASN A 41 -5.891 4.614 10.159 1.00 0.00 N ATOM 0 H ASN A 41 -4.859 4.006 7.877 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.238 4.453 8.826 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.368 2.575 9.965 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.056 3.310 10.864 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.473 5.438 10.313 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.324 3.720 9.926 1.00 0.00 H new ATOM 654 N ALA A 42 -2.489 1.622 7.410 1.00 0.00 N ATOM 655 CA ALA A 42 -1.742 0.366 7.116 1.00 0.00 C ATOM 656 C ALA A 42 -0.344 0.713 6.598 1.00 0.00 C ATOM 657 O ALA A 42 0.454 -0.155 6.305 1.00 0.00 O ATOM 658 CB ALA A 42 -2.494 -0.454 6.061 1.00 0.00 C ATOM 0 H ALA A 42 -3.241 1.848 6.759 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.656 -0.223 8.029 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.942 -1.370 5.851 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.486 -0.706 6.435 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.589 0.130 5.146 1.00 0.00 H new ATOM 664 N LEU A 43 -0.042 1.979 6.483 1.00 0.00 N ATOM 665 CA LEU A 43 1.304 2.386 5.988 1.00 0.00 C ATOM 666 C LEU A 43 2.292 2.419 7.157 1.00 0.00 C ATOM 667 O LEU A 43 3.452 2.088 7.005 1.00 0.00 O ATOM 668 CB LEU A 43 1.221 3.779 5.363 1.00 0.00 C ATOM 669 CG LEU A 43 0.325 3.746 4.114 1.00 0.00 C ATOM 670 CD1 LEU A 43 -0.091 5.174 3.753 1.00 0.00 C ATOM 671 CD2 LEU A 43 1.081 3.126 2.925 1.00 0.00 C ATOM 0 H LEU A 43 -0.671 2.749 6.711 1.00 0.00 H new ATOM 0 HA LEU A 43 1.643 1.669 5.241 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.821 4.488 6.088 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.219 4.126 5.095 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.555 3.140 4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.727 5.155 2.868 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.641 5.614 4.585 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.798 5.771 3.549 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.432 3.110 2.049 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.969 3.720 2.708 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.378 2.107 3.174 1.00 0.00 H new ATOM 683 N GLU A 44 1.843 2.820 8.322 1.00 0.00 N ATOM 684 CA GLU A 44 2.748 2.888 9.514 1.00 0.00 C ATOM 685 C GLU A 44 2.292 1.879 10.571 1.00 0.00 C ATOM 686 O GLU A 44 3.049 1.494 11.440 1.00 0.00 O ATOM 687 CB GLU A 44 2.693 4.296 10.113 1.00 0.00 C ATOM 688 CG GLU A 44 3.195 5.314 9.089 1.00 0.00 C ATOM 689 CD GLU A 44 3.357 6.678 9.763 1.00 0.00 C ATOM 690 OE1 GLU A 44 3.727 6.699 10.925 1.00 0.00 O ATOM 691 OE2 GLU A 44 3.108 7.675 9.107 1.00 0.00 O ATOM 0 H GLU A 44 0.880 3.106 8.500 1.00 0.00 H new ATOM 0 HA GLU A 44 3.766 2.654 9.203 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.671 4.536 10.408 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.304 4.342 11.015 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.148 4.987 8.672 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.492 5.388 8.259 1.00 0.00 H new ATOM 698 N ARG A 45 1.058 1.456 10.516 1.00 0.00 N ATOM 699 CA ARG A 45 0.558 0.479 11.527 1.00 0.00 C ATOM 700 C ARG A 45 1.114 -0.914 11.216 1.00 0.00 C ATOM 701 O ARG A 45 0.977 -1.416 10.119 1.00 0.00 O ATOM 702 CB ARG A 45 -0.973 0.441 11.483 1.00 0.00 C ATOM 703 CG ARG A 45 -1.508 -0.299 12.723 1.00 0.00 C ATOM 704 CD ARG A 45 -1.342 0.561 14.003 1.00 0.00 C ATOM 705 NE ARG A 45 -2.649 0.658 14.742 1.00 0.00 N ATOM 706 CZ ARG A 45 -3.744 1.076 14.156 1.00 0.00 C ATOM 707 NH1 ARG A 45 -3.714 1.498 12.923 1.00 0.00 N ATOM 708 NH2 ARG A 45 -4.868 1.092 14.821 1.00 0.00 N ATOM 0 H ARG A 45 0.375 1.744 9.816 1.00 0.00 H new ATOM 0 HA ARG A 45 0.887 0.784 12.520 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.371 1.455 11.453 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.308 -0.060 10.575 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.561 -0.542 12.579 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.977 -1.243 12.844 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.583 0.120 14.649 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.993 1.558 13.736 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.684 0.391 15.726 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.834 1.504 12.407 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.571 1.822 12.474 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.891 0.780 15.792 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -5.723 1.416 14.369 1.00 0.00 H new ATOM 722 N HIS A 46 1.734 -1.546 12.178 1.00 0.00 N ATOM 723 CA HIS A 46 2.293 -2.909 11.935 1.00 0.00 C ATOM 724 C HIS A 46 1.161 -3.851 11.521 1.00 0.00 C ATOM 725 O HIS A 46 0.464 -4.401 12.348 1.00 0.00 O ATOM 726 CB HIS A 46 2.948 -3.435 13.217 1.00 0.00 C ATOM 727 CG HIS A 46 3.675 -4.717 12.915 1.00 0.00 C ATOM 728 ND1 HIS A 46 3.061 -5.957 13.017 1.00 0.00 N ATOM 729 CD2 HIS A 46 4.963 -4.969 12.508 1.00 0.00 C ATOM 730 CE1 HIS A 46 3.974 -6.889 12.681 1.00 0.00 C ATOM 731 NE2 HIS A 46 5.149 -6.340 12.362 1.00 0.00 N ATOM 0 H HIS A 46 1.877 -1.179 13.119 1.00 0.00 H new ATOM 0 HA HIS A 46 3.040 -2.859 11.143 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.643 -2.695 13.614 1.00 0.00 H new ATOM 0 HB3 HIS A 46 2.191 -3.605 13.983 1.00 0.00 H new ATOM 0 HD2 HIS A 46 5.717 -4.217 12.329 1.00 0.00 H new ATOM 0 HE1 HIS A 46 3.779 -7.951 12.671 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.000 -6.822 12.073 1.00 0.00 H new ATOM 739 N TRP A 47 0.971 -4.036 10.245 1.00 0.00 N ATOM 740 CA TRP A 47 -0.116 -4.939 9.770 1.00 0.00 C ATOM 741 C TRP A 47 0.123 -5.251 8.283 1.00 0.00 C ATOM 742 O TRP A 47 -0.577 -4.741 7.432 1.00 0.00 O ATOM 743 CB TRP A 47 -1.465 -4.233 9.952 1.00 0.00 C ATOM 744 CG TRP A 47 -2.573 -5.135 9.514 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.757 -6.408 9.936 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.654 -4.852 8.580 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.872 -6.930 9.312 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.463 -6.014 8.467 1.00 0.00 C ATOM 749 CE3 TRP A 47 -4.007 -3.713 7.821 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.587 -6.044 7.629 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -5.139 -3.740 6.977 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.926 -4.904 6.882 1.00 0.00 C ATOM 0 H TRP A 47 1.523 -3.599 9.507 1.00 0.00 H new ATOM 0 HA TRP A 47 -0.121 -5.868 10.340 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.602 -3.955 10.997 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.484 -3.311 9.372 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -2.133 -6.930 10.646 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.217 -7.879 9.458 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.408 -2.817 7.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.188 -6.938 7.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.402 -2.864 6.402 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.790 -4.920 6.235 1.00 0.00 H new ATOM 763 N PRO A 48 1.135 -6.053 8.010 1.00 0.00 N ATOM 764 CA PRO A 48 1.499 -6.412 6.621 1.00 0.00 C ATOM 765 C PRO A 48 0.330 -7.082 5.871 1.00 0.00 C ATOM 766 O PRO A 48 0.356 -7.193 4.661 1.00 0.00 O ATOM 767 CB PRO A 48 2.708 -7.369 6.761 1.00 0.00 C ATOM 768 CG PRO A 48 3.108 -7.395 8.265 1.00 0.00 C ATOM 769 CD PRO A 48 2.005 -6.654 9.051 1.00 0.00 C ATOM 0 HA PRO A 48 1.742 -5.529 6.030 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.448 -8.370 6.416 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.542 -7.027 6.148 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.207 -8.422 8.618 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.074 -6.913 8.413 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.445 -7.339 9.687 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.429 -5.889 9.702 1.00 0.00 H new ATOM 777 N LYS A 49 -0.692 -7.521 6.553 1.00 0.00 N ATOM 778 CA LYS A 49 -1.822 -8.165 5.819 1.00 0.00 C ATOM 779 C LYS A 49 -2.566 -7.084 5.033 1.00 0.00 C ATOM 780 O LYS A 49 -3.188 -7.352 4.025 1.00 0.00 O ATOM 781 CB LYS A 49 -2.770 -8.865 6.809 1.00 0.00 C ATOM 782 CG LYS A 49 -3.703 -9.864 6.069 1.00 0.00 C ATOM 783 CD LYS A 49 -5.067 -9.220 5.791 1.00 0.00 C ATOM 784 CE LYS A 49 -5.914 -10.164 4.936 1.00 0.00 C ATOM 785 NZ LYS A 49 -7.217 -9.515 4.617 1.00 0.00 N ATOM 0 H LYS A 49 -0.795 -7.465 7.566 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.440 -8.920 5.132 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.188 -9.395 7.564 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.370 -8.121 7.333 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -3.243 -10.174 5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.835 -10.763 6.672 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.578 -9.006 6.730 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.933 -8.268 5.277 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.384 -10.411 4.016 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.083 -11.100 5.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.936 -10.246 4.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.514 -8.921 5.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.112 -8.924 3.768 1.00 0.00 H new ATOM 799 N GLY A 50 -2.472 -5.855 5.467 1.00 0.00 N ATOM 800 CA GLY A 50 -3.144 -4.751 4.727 1.00 0.00 C ATOM 801 C GLY A 50 -2.378 -4.506 3.427 1.00 0.00 C ATOM 802 O GLY A 50 -2.921 -4.021 2.454 1.00 0.00 O ATOM 0 H GLY A 50 -1.959 -5.570 6.301 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.180 -5.013 4.513 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.163 -3.845 5.333 1.00 0.00 H new ATOM 806 N GLU A 51 -1.115 -4.845 3.405 1.00 0.00 N ATOM 807 CA GLU A 51 -0.314 -4.649 2.170 1.00 0.00 C ATOM 808 C GLU A 51 -0.771 -5.676 1.134 1.00 0.00 C ATOM 809 O GLU A 51 -0.837 -5.398 -0.047 1.00 0.00 O ATOM 810 CB GLU A 51 1.178 -4.844 2.475 1.00 0.00 C ATOM 811 CG GLU A 51 1.596 -3.962 3.655 1.00 0.00 C ATOM 812 CD GLU A 51 1.675 -2.502 3.205 1.00 0.00 C ATOM 813 OE1 GLU A 51 0.634 -1.929 2.929 1.00 0.00 O ATOM 814 OE2 GLU A 51 2.777 -1.982 3.139 1.00 0.00 O ATOM 0 H GLU A 51 -0.607 -5.249 4.192 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.459 -3.639 1.787 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.376 -5.891 2.706 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.772 -4.594 1.596 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.878 -4.063 4.469 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.563 -4.287 4.040 1.00 0.00 H new ATOM 821 N GLN A 52 -1.094 -6.869 1.571 1.00 0.00 N ATOM 822 CA GLN A 52 -1.555 -7.916 0.623 1.00 0.00 C ATOM 823 C GLN A 52 -2.827 -7.434 -0.085 1.00 0.00 C ATOM 824 O GLN A 52 -2.996 -7.624 -1.270 1.00 0.00 O ATOM 825 CB GLN A 52 -1.862 -9.194 1.410 1.00 0.00 C ATOM 826 CG GLN A 52 -0.564 -9.942 1.727 1.00 0.00 C ATOM 827 CD GLN A 52 0.317 -9.119 2.667 1.00 0.00 C ATOM 828 OE1 GLN A 52 0.837 -8.094 2.290 1.00 0.00 O ATOM 829 NE2 GLN A 52 0.517 -9.539 3.886 1.00 0.00 N ATOM 0 H GLN A 52 -1.056 -7.158 2.548 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.781 -8.115 -0.119 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.382 -8.945 2.335 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.528 -9.835 0.832 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.795 -10.903 2.186 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.024 -10.151 0.804 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.079 -10.403 4.206 1.00 0.00 H new ATOM 0 HE22 GLN A 52 1.111 -9.003 4.519 1.00 0.00 H new ATOM 838 N ILE A 53 -3.723 -6.814 0.636 1.00 0.00 N ATOM 839 CA ILE A 53 -4.986 -6.329 0.004 1.00 0.00 C ATOM 840 C ILE A 53 -4.654 -5.385 -1.156 1.00 0.00 C ATOM 841 O ILE A 53 -5.140 -5.543 -2.258 1.00 0.00 O ATOM 842 CB ILE A 53 -5.824 -5.580 1.051 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.315 -6.582 2.108 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.032 -4.911 0.375 1.00 0.00 C ATOM 845 CD1 ILE A 53 -7.008 -5.848 3.278 1.00 0.00 C ATOM 0 H ILE A 53 -3.636 -6.622 1.634 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.551 -7.180 -0.376 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.213 -4.811 1.524 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -7.010 -7.287 1.652 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.473 -7.163 2.485 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.621 -4.382 1.124 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.682 -4.204 -0.377 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.650 -5.672 -0.102 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.348 -6.576 4.014 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.302 -5.161 3.746 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.863 -5.288 2.900 1.00 0.00 H new ATOM 857 N ILE A 54 -3.841 -4.395 -0.911 1.00 0.00 N ATOM 858 CA ILE A 54 -3.494 -3.425 -1.990 1.00 0.00 C ATOM 859 C ILE A 54 -2.714 -4.121 -3.111 1.00 0.00 C ATOM 860 O ILE A 54 -3.080 -4.052 -4.268 1.00 0.00 O ATOM 861 CB ILE A 54 -2.639 -2.304 -1.397 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.486 -1.513 -0.395 1.00 0.00 C ATOM 863 CG2 ILE A 54 -2.179 -1.371 -2.516 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.615 -0.497 0.375 1.00 0.00 C ATOM 0 H ILE A 54 -3.401 -4.215 -0.009 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.414 -3.016 -2.408 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.768 -2.727 -0.896 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.285 -0.990 -0.920 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.961 -2.198 0.307 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.569 -0.571 -2.095 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.590 -1.934 -3.240 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -3.049 -0.941 -3.012 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.237 0.054 1.081 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.832 -1.027 0.917 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.161 0.200 -0.329 1.00 0.00 H new ATOM 876 N ALA A 55 -1.637 -4.774 -2.784 1.00 0.00 N ATOM 877 CA ALA A 55 -0.829 -5.451 -3.839 1.00 0.00 C ATOM 878 C ALA A 55 -1.696 -6.474 -4.577 1.00 0.00 C ATOM 879 O ALA A 55 -1.596 -6.636 -5.777 1.00 0.00 O ATOM 880 CB ALA A 55 0.362 -6.155 -3.181 1.00 0.00 C ATOM 0 H ALA A 55 -1.279 -4.870 -1.834 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.467 -4.714 -4.555 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.958 -6.653 -3.946 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.978 -5.420 -2.662 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.001 -6.894 -2.466 1.00 0.00 H new ATOM 886 N ASN A 56 -2.548 -7.159 -3.871 1.00 0.00 N ATOM 887 CA ASN A 56 -3.423 -8.168 -4.527 1.00 0.00 C ATOM 888 C ASN A 56 -4.217 -7.497 -5.649 1.00 0.00 C ATOM 889 O ASN A 56 -4.523 -8.104 -6.656 1.00 0.00 O ATOM 890 CB ASN A 56 -4.393 -8.751 -3.493 1.00 0.00 C ATOM 891 CG ASN A 56 -3.663 -9.771 -2.613 1.00 0.00 C ATOM 892 OD1 ASN A 56 -3.879 -9.823 -1.419 1.00 0.00 O ATOM 893 ND2 ASN A 56 -2.806 -10.590 -3.156 1.00 0.00 N ATOM 0 H ASN A 56 -2.677 -7.064 -2.864 1.00 0.00 H new ATOM 0 HA ASN A 56 -2.810 -8.968 -4.942 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.804 -7.952 -2.875 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.233 -9.228 -3.998 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -2.317 -11.274 -2.578 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -2.624 -10.547 -4.159 1.00 0.00 H new ATOM 900 N ALA A 57 -4.564 -6.253 -5.472 1.00 0.00 N ATOM 901 CA ALA A 57 -5.352 -5.544 -6.516 1.00 0.00 C ATOM 902 C ALA A 57 -4.553 -5.480 -7.823 1.00 0.00 C ATOM 903 O ALA A 57 -5.105 -5.575 -8.901 1.00 0.00 O ATOM 904 CB ALA A 57 -5.677 -4.127 -6.026 1.00 0.00 C ATOM 0 H ALA A 57 -4.335 -5.697 -4.648 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.280 -6.085 -6.703 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -6.255 -3.602 -6.787 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.258 -4.185 -5.105 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.750 -3.586 -5.837 1.00 0.00 H new ATOM 910 N LEU A 58 -3.258 -5.325 -7.740 1.00 0.00 N ATOM 911 CA LEU A 58 -2.430 -5.258 -8.979 1.00 0.00 C ATOM 912 C LEU A 58 -2.006 -6.673 -9.374 1.00 0.00 C ATOM 913 O LEU A 58 -1.177 -6.868 -10.242 1.00 0.00 O ATOM 914 CB LEU A 58 -1.176 -4.417 -8.708 1.00 0.00 C ATOM 915 CG LEU A 58 -1.536 -2.922 -8.598 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.446 -2.197 -7.797 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.629 -2.290 -9.995 1.00 0.00 C ATOM 0 H LEU A 58 -2.738 -5.242 -6.867 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.010 -4.805 -9.783 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.701 -4.751 -7.786 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.453 -4.564 -9.510 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.500 -2.828 -8.097 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.696 -1.139 -7.717 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.378 -2.631 -6.799 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.512 -2.305 -8.305 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.884 -1.234 -9.901 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.670 -2.388 -10.503 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.400 -2.799 -10.574 1.00 0.00 H new ATOM 929 N GLU A 59 -2.580 -7.666 -8.748 1.00 0.00 N ATOM 930 CA GLU A 59 -2.226 -9.070 -9.083 1.00 0.00 C ATOM 931 C GLU A 59 -0.726 -9.305 -8.862 1.00 0.00 C ATOM 932 O GLU A 59 -0.182 -10.301 -9.295 1.00 0.00 O ATOM 933 CB GLU A 59 -2.594 -9.344 -10.546 1.00 0.00 C ATOM 934 CG GLU A 59 -2.921 -10.827 -10.722 1.00 0.00 C ATOM 935 CD GLU A 59 -4.267 -11.139 -10.063 1.00 0.00 C ATOM 936 OE1 GLU A 59 -5.089 -10.240 -9.985 1.00 0.00 O ATOM 937 OE2 GLU A 59 -4.453 -12.270 -9.646 1.00 0.00 O ATOM 0 H GLU A 59 -3.282 -7.561 -8.016 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.780 -9.749 -8.435 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -3.450 -8.735 -10.837 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.767 -9.063 -11.198 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -2.957 -11.078 -11.782 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -2.136 -11.438 -10.276 1.00 0.00 H new ATOM 944 N THR A 60 -0.057 -8.400 -8.184 1.00 0.00 N ATOM 945 CA THR A 60 1.411 -8.569 -7.926 1.00 0.00 C ATOM 946 C THR A 60 1.638 -8.833 -6.436 1.00 0.00 C ATOM 947 O THR A 60 0.711 -9.087 -5.693 1.00 0.00 O ATOM 948 CB THR A 60 2.166 -7.301 -8.365 1.00 0.00 C ATOM 949 OG1 THR A 60 3.548 -7.601 -8.490 1.00 0.00 O ATOM 950 CG2 THR A 60 1.982 -6.176 -7.338 1.00 0.00 C ATOM 0 H THR A 60 -0.466 -7.549 -7.797 1.00 0.00 H new ATOM 0 HA THR A 60 1.788 -9.416 -8.499 1.00 0.00 H new ATOM 0 HB THR A 60 1.765 -6.968 -9.322 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.946 -7.030 -9.180 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.524 -5.290 -7.668 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.922 -5.939 -7.244 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.369 -6.499 -6.372 1.00 0.00 H new ATOM 958 N LYS A 61 2.872 -8.781 -6.000 1.00 0.00 N ATOM 959 CA LYS A 61 3.187 -9.034 -4.561 1.00 0.00 C ATOM 960 C LYS A 61 3.540 -7.689 -3.891 1.00 0.00 C ATOM 961 O LYS A 61 4.068 -6.817 -4.550 1.00 0.00 O ATOM 962 CB LYS A 61 4.393 -9.983 -4.481 1.00 0.00 C ATOM 963 CG LYS A 61 4.274 -11.070 -5.569 1.00 0.00 C ATOM 964 CD LYS A 61 4.634 -10.509 -6.977 1.00 0.00 C ATOM 965 CE LYS A 61 5.542 -11.494 -7.728 1.00 0.00 C ATOM 966 NZ LYS A 61 6.910 -11.457 -7.138 1.00 0.00 N ATOM 0 H LYS A 61 3.681 -8.572 -6.585 1.00 0.00 H new ATOM 0 HA LYS A 61 2.333 -9.484 -4.054 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.318 -9.422 -4.614 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.439 -10.446 -3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.935 -11.902 -5.328 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.258 -11.464 -5.582 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.723 -10.334 -7.550 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.136 -9.547 -6.875 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.134 -12.503 -7.664 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.583 -11.233 -8.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.574 -11.947 -7.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.210 -10.468 -7.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.902 -11.930 -6.212 1.00 0.00 H new ATOM 980 N PRO A 62 3.259 -7.541 -2.605 1.00 0.00 N ATOM 981 CA PRO A 62 3.579 -6.282 -1.901 1.00 0.00 C ATOM 982 C PRO A 62 5.093 -6.054 -1.945 1.00 0.00 C ATOM 983 O PRO A 62 5.581 -4.974 -1.674 1.00 0.00 O ATOM 984 CB PRO A 62 3.074 -6.497 -0.455 1.00 0.00 C ATOM 985 CG PRO A 62 2.645 -7.986 -0.334 1.00 0.00 C ATOM 986 CD PRO A 62 2.625 -8.577 -1.760 1.00 0.00 C ATOM 0 HA PRO A 62 3.115 -5.404 -2.349 1.00 0.00 H new ATOM 0 HB2 PRO A 62 3.858 -6.263 0.265 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.235 -5.836 -0.238 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.341 -8.536 0.300 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.661 -8.066 0.129 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.175 -9.517 -1.807 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.607 -8.787 -2.088 1.00 0.00 H new ATOM 994 N GLU A 63 5.834 -7.076 -2.274 1.00 0.00 N ATOM 995 CA GLU A 63 7.315 -6.949 -2.342 1.00 0.00 C ATOM 996 C GLU A 63 7.704 -6.011 -3.491 1.00 0.00 C ATOM 997 O GLU A 63 8.837 -5.590 -3.602 1.00 0.00 O ATOM 998 CB GLU A 63 7.923 -8.334 -2.578 1.00 0.00 C ATOM 999 CG GLU A 63 7.201 -9.360 -1.700 1.00 0.00 C ATOM 1000 CD GLU A 63 8.009 -10.659 -1.662 1.00 0.00 C ATOM 1001 OE1 GLU A 63 8.123 -11.293 -2.698 1.00 0.00 O ATOM 1002 OE2 GLU A 63 8.498 -10.997 -0.596 1.00 0.00 O ATOM 0 H GLU A 63 5.472 -8.002 -2.501 1.00 0.00 H new ATOM 0 HA GLU A 63 7.691 -6.536 -1.406 1.00 0.00 H new ATOM 0 HB2 GLU A 63 7.832 -8.609 -3.629 1.00 0.00 H new ATOM 0 HB3 GLU A 63 8.987 -8.322 -2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 63 7.077 -8.967 -0.691 1.00 0.00 H new ATOM 0 HG3 GLU A 63 6.202 -9.552 -2.093 1.00 0.00 H new ATOM 1009 N VAL A 64 6.776 -5.697 -4.360 1.00 0.00 N ATOM 1010 CA VAL A 64 7.095 -4.806 -5.519 1.00 0.00 C ATOM 1011 C VAL A 64 6.828 -3.346 -5.153 1.00 0.00 C ATOM 1012 O VAL A 64 7.502 -2.450 -5.621 1.00 0.00 O ATOM 1013 CB VAL A 64 6.207 -5.187 -6.705 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.686 -4.453 -7.958 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.285 -6.695 -6.940 1.00 0.00 C ATOM 0 H VAL A 64 5.809 -6.020 -4.317 1.00 0.00 H new ATOM 0 HA VAL A 64 8.147 -4.926 -5.778 1.00 0.00 H new ATOM 0 HB VAL A 64 5.176 -4.906 -6.489 1.00 0.00 H new ATOM 0 HG11 VAL A 64 6.053 -4.725 -8.803 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.629 -3.377 -7.793 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.717 -4.734 -8.172 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.652 -6.965 -7.785 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.316 -6.977 -7.154 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.943 -7.220 -6.048 1.00 0.00 H new ATOM 1025 N ILE A 65 5.851 -3.092 -4.323 1.00 0.00 N ATOM 1026 CA ILE A 65 5.548 -1.681 -3.941 1.00 0.00 C ATOM 1027 C ILE A 65 6.395 -1.278 -2.731 1.00 0.00 C ATOM 1028 O ILE A 65 6.671 -0.113 -2.526 1.00 0.00 O ATOM 1029 CB ILE A 65 4.061 -1.557 -3.599 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.207 -1.955 -4.827 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.760 -0.107 -3.201 1.00 0.00 C ATOM 1032 CD1 ILE A 65 1.845 -2.495 -4.367 1.00 0.00 C ATOM 0 H ILE A 65 5.252 -3.797 -3.894 1.00 0.00 H new ATOM 0 HA ILE A 65 5.785 -1.020 -4.775 1.00 0.00 H new ATOM 0 HB ILE A 65 3.817 -2.222 -2.770 1.00 0.00 H new ATOM 0 HG12 ILE A 65 3.064 -1.091 -5.476 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.728 -2.712 -5.413 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.703 -0.009 -2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.361 0.164 -2.333 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.003 0.556 -4.031 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.251 -2.773 -5.238 1.00 0.00 H new ATOM 0 HD12 ILE A 65 1.995 -3.371 -3.736 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.321 -1.725 -3.800 1.00 0.00 H new ATOM 1044 N TRP A 66 6.824 -2.233 -1.934 1.00 0.00 N ATOM 1045 CA TRP A 66 7.668 -1.908 -0.730 1.00 0.00 C ATOM 1046 C TRP A 66 8.917 -2.815 -0.675 1.00 0.00 C ATOM 1047 O TRP A 66 9.018 -3.648 0.202 1.00 0.00 O ATOM 1048 CB TRP A 66 6.833 -2.141 0.535 1.00 0.00 C ATOM 1049 CG TRP A 66 5.791 -1.077 0.650 1.00 0.00 C ATOM 1050 CD1 TRP A 66 6.006 0.177 1.114 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.376 -1.152 0.309 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.817 0.885 1.063 1.00 0.00 N ATOM 1053 CE2 TRP A 66 3.783 0.112 0.577 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.556 -2.181 -0.208 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.422 0.347 0.338 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.184 -1.949 -0.450 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.620 -0.686 -0.177 1.00 0.00 C ATOM 0 H TRP A 66 6.627 -3.225 -2.064 1.00 0.00 H new ATOM 0 HA TRP A 66 7.990 -0.869 -0.796 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.362 -3.123 0.496 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.476 -2.131 1.415 1.00 0.00 H new ATOM 0 HD1 TRP A 66 6.951 0.562 1.467 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.718 1.859 1.350 1.00 0.00 H new ATOM 0 HE3 TRP A 66 3.981 -3.151 -0.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 1.992 1.315 0.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.565 -2.741 -0.845 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.571 -0.512 -0.364 1.00 0.00 H new ATOM 1068 N PRO A 67 9.843 -2.625 -1.595 1.00 0.00 N ATOM 1069 CA PRO A 67 11.089 -3.422 -1.627 1.00 0.00 C ATOM 1070 C PRO A 67 12.038 -2.954 -0.508 1.00 0.00 C ATOM 1071 O PRO A 67 13.044 -3.580 -0.239 1.00 0.00 O ATOM 1072 CB PRO A 67 11.701 -3.125 -3.012 1.00 0.00 C ATOM 1073 CG PRO A 67 10.969 -1.872 -3.570 1.00 0.00 C ATOM 1074 CD PRO A 67 9.732 -1.623 -2.676 1.00 0.00 C ATOM 0 HA PRO A 67 10.913 -4.487 -1.473 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.772 -2.942 -2.929 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.574 -3.976 -3.681 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.630 -1.005 -3.561 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.668 -2.032 -4.605 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.729 -0.609 -2.277 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.806 -1.747 -3.238 1.00 0.00 H new