USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 432 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 36 SER OG : rot -129:sc= 0.486 USER MOD Set 1.2: A 53 HIS : no HD1:sc= -1.33 K(o=-0.84,f=-9.5!) USER MOD Single : A 7 ASN : amide:sc= -0.0093 X(o=-0.0093,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.114 X(o=-0.11,f=-0.0088) USER MOD Single : A 18 GLN : amide:sc= -0.334 X(o=-0.33,f=-0.13) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0654) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 27 GLN : amide:sc= -0.0804 X(o=-0.08,f=-0.32) USER MOD Single : A 30 GLN : amide:sc= -0.256 X(o=-0.26,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 52 TYR OH : rot -95:sc= 0.0247 USER MOD Single : A 55 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0866) USER MOD Single : A 56 MET CE :methyl -117:sc= -1.12 (180deg=-2.34!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.104 1.308 -1.618 1.00 0.00 N ATOM 76 CA ARG A 5 -8.198 1.651 -0.677 1.00 0.00 C ATOM 77 C ARG A 5 -7.618 2.419 0.513 1.00 0.00 C ATOM 78 O ARG A 5 -8.161 3.439 0.937 1.00 0.00 O ATOM 79 CB ARG A 5 -8.930 0.377 -0.170 1.00 0.00 C ATOM 80 CG ARG A 5 -9.470 -0.533 -1.292 1.00 0.00 C ATOM 81 CD ARG A 5 -10.273 -1.730 -0.749 1.00 0.00 C ATOM 82 NE ARG A 5 -10.798 -2.574 -1.840 1.00 0.00 N ATOM 83 CZ ARG A 5 -12.044 -3.069 -1.925 1.00 0.00 C ATOM 84 NH1 ARG A 5 -12.966 -2.764 -1.011 1.00 0.00 N ATOM 85 NH2 ARG A 5 -12.366 -3.838 -2.949 1.00 0.00 N ATOM 0 HA ARG A 5 -8.924 2.269 -1.205 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.244 -0.199 0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.760 0.679 0.468 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.104 0.054 -1.957 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.636 -0.901 -1.889 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.637 -2.330 -0.098 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.100 -1.367 -0.139 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.156 -2.802 -2.599 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.729 -2.147 -0.234 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.908 -3.148 -1.089 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.672 -4.051 -3.665 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.309 -4.219 -3.024 1.00 0.00 H new ATOM 99 N LEU A 6 -6.465 1.918 0.994 1.00 0.00 N ATOM 100 CA LEU A 6 -5.729 2.483 2.129 1.00 0.00 C ATOM 101 C LEU A 6 -5.263 3.927 1.795 1.00 0.00 C ATOM 102 O LEU A 6 -5.353 4.803 2.642 1.00 0.00 O ATOM 103 CB LEU A 6 -4.539 1.532 2.494 1.00 0.00 C ATOM 104 CG LEU A 6 -3.875 1.660 3.917 1.00 0.00 C ATOM 105 CD1 LEU A 6 -2.974 2.905 4.055 1.00 0.00 C ATOM 106 CD2 LEU A 6 -4.941 1.606 5.030 1.00 0.00 C ATOM 0 H LEU A 6 -6.015 1.095 0.594 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.374 2.556 3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.891 0.506 2.385 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.757 1.682 1.750 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.216 0.799 4.032 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.547 2.936 5.057 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.171 2.856 3.320 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.567 3.804 3.886 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.457 1.696 6.002 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.646 2.426 4.898 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.474 0.657 4.977 1.00 0.00 H new ATOM 118 N ASN A 7 -4.815 4.153 0.543 1.00 0.00 N ATOM 119 CA ASN A 7 -4.354 5.486 0.078 1.00 0.00 C ATOM 120 C ASN A 7 -5.470 6.542 0.234 1.00 0.00 C ATOM 121 O ASN A 7 -5.343 7.487 1.023 1.00 0.00 O ATOM 122 CB ASN A 7 -3.899 5.426 -1.405 1.00 0.00 C ATOM 123 CG ASN A 7 -3.442 6.782 -1.978 1.00 0.00 C ATOM 124 OD1 ASN A 7 -2.280 7.144 -1.881 1.00 0.00 O ATOM 125 ND2 ASN A 7 -4.355 7.536 -2.583 1.00 0.00 N ATOM 0 H ASN A 7 -4.761 3.427 -0.171 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.506 5.775 0.698 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.081 4.712 -1.494 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.721 5.046 -2.011 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.091 8.438 -2.978 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.320 7.212 -2.652 1.00 0.00 H new ATOM 132 N GLU A 8 -6.578 6.310 -0.496 1.00 0.00 N ATOM 133 CA GLU A 8 -7.681 7.287 -0.654 1.00 0.00 C ATOM 134 C GLU A 8 -8.409 7.570 0.676 1.00 0.00 C ATOM 135 O GLU A 8 -8.802 8.719 0.952 1.00 0.00 O ATOM 136 CB GLU A 8 -8.649 6.806 -1.768 1.00 0.00 C ATOM 137 CG GLU A 8 -9.204 5.374 -1.590 1.00 0.00 C ATOM 138 CD GLU A 8 -9.839 4.811 -2.877 1.00 0.00 C ATOM 139 OE1 GLU A 8 -10.981 5.175 -3.192 1.00 0.00 O ATOM 140 OE2 GLU A 8 -9.178 4.030 -3.599 1.00 0.00 O ATOM 0 H GLU A 8 -6.737 5.436 -0.997 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.254 8.242 -0.959 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.489 7.499 -1.821 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.130 6.860 -2.725 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.397 4.714 -1.271 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.949 5.375 -0.794 1.00 0.00 H new ATOM 147 N VAL A 9 -8.530 6.546 1.540 1.00 0.00 N ATOM 148 CA VAL A 9 -9.107 6.746 2.881 1.00 0.00 C ATOM 149 C VAL A 9 -8.129 7.587 3.750 1.00 0.00 C ATOM 150 O VAL A 9 -8.543 8.514 4.407 1.00 0.00 O ATOM 151 CB VAL A 9 -9.536 5.403 3.601 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.580 4.625 2.757 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.322 4.519 3.970 1.00 0.00 C ATOM 0 H VAL A 9 -8.242 5.588 1.339 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.039 7.297 2.752 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.010 5.681 4.542 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.856 3.707 3.276 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.467 5.243 2.616 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.151 4.378 1.786 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.670 3.610 4.461 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.775 4.256 3.065 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.664 5.067 4.645 1.00 0.00 H new ATOM 163 N ILE A 10 -6.815 7.323 3.684 1.00 0.00 N ATOM 164 CA ILE A 10 -5.803 8.139 4.426 1.00 0.00 C ATOM 165 C ILE A 10 -5.605 9.553 3.775 1.00 0.00 C ATOM 166 O ILE A 10 -4.905 10.418 4.316 1.00 0.00 O ATOM 167 CB ILE A 10 -4.452 7.320 4.603 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.739 6.002 5.397 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.312 8.111 5.301 1.00 0.00 C ATOM 170 CD1 ILE A 10 -5.362 6.204 6.777 1.00 0.00 C ATOM 0 H ILE A 10 -6.417 6.562 3.134 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.179 8.339 5.429 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.096 7.103 3.596 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.404 5.375 4.803 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.804 5.454 5.513 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.427 7.479 5.382 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.072 8.998 4.714 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.635 8.412 6.298 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.523 5.235 7.249 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.692 6.801 7.395 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.316 6.720 6.673 1.00 0.00 H new ATOM 182 N GLU A 11 -6.276 9.811 2.638 1.00 0.00 N ATOM 183 CA GLU A 11 -6.347 11.164 2.047 1.00 0.00 C ATOM 184 C GLU A 11 -7.379 12.051 2.794 1.00 0.00 C ATOM 185 O GLU A 11 -7.020 13.097 3.337 1.00 0.00 O ATOM 186 CB GLU A 11 -6.674 11.069 0.530 1.00 0.00 C ATOM 187 CG GLU A 11 -5.562 10.418 -0.321 1.00 0.00 C ATOM 188 CD GLU A 11 -4.287 11.277 -0.399 1.00 0.00 C ATOM 189 OE1 GLU A 11 -4.219 12.164 -1.275 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.353 11.077 0.410 1.00 0.00 O ATOM 0 H GLU A 11 -6.779 9.100 2.107 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.373 11.641 2.158 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.593 10.497 0.404 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.867 12.072 0.149 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.313 9.444 0.100 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.938 10.243 -1.329 1.00 0.00 H new ATOM 197 N LEU A 12 -8.664 11.631 2.843 1.00 0.00 N ATOM 198 CA LEU A 12 -9.767 12.486 3.432 1.00 0.00 C ATOM 199 C LEU A 12 -10.192 12.052 4.862 1.00 0.00 C ATOM 200 O LEU A 12 -10.704 12.860 5.644 1.00 0.00 O ATOM 201 CB LEU A 12 -11.026 12.605 2.473 1.00 0.00 C ATOM 202 CG LEU A 12 -11.423 11.404 1.533 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.493 11.309 0.304 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.512 10.064 2.292 1.00 0.00 C ATOM 0 H LEU A 12 -8.978 10.726 2.494 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.329 13.480 3.526 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.890 12.824 3.100 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.866 13.475 1.836 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.427 11.616 1.164 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.799 10.469 -0.320 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.557 12.232 -0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.466 11.159 0.636 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.789 9.270 1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.545 9.834 2.739 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.266 10.139 3.076 1.00 0.00 H new ATOM 216 N LEU A 13 -9.989 10.779 5.174 1.00 0.00 N ATOM 217 CA LEU A 13 -10.402 10.149 6.456 1.00 0.00 C ATOM 218 C LEU A 13 -9.252 10.136 7.485 1.00 0.00 C ATOM 219 O LEU A 13 -9.463 9.725 8.624 1.00 0.00 O ATOM 220 CB LEU A 13 -10.985 8.720 6.130 1.00 0.00 C ATOM 221 CG LEU A 13 -10.940 7.572 7.207 1.00 0.00 C ATOM 222 CD1 LEU A 13 -12.167 6.646 7.096 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.631 6.745 7.084 1.00 0.00 C ATOM 0 H LEU A 13 -9.524 10.128 4.541 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.184 10.736 6.937 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.029 8.856 5.848 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.462 8.353 5.247 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.961 8.047 8.188 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.103 5.865 7.854 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.076 7.227 7.249 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.190 6.190 6.106 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.625 5.959 7.839 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.576 6.296 6.092 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.772 7.399 7.234 1.00 0.00 H new ATOM 235 N GLN A 14 -8.070 10.686 7.095 1.00 0.00 N ATOM 236 CA GLN A 14 -6.823 10.631 7.913 1.00 0.00 C ATOM 237 C GLN A 14 -7.085 10.963 9.424 1.00 0.00 C ATOM 238 O GLN A 14 -6.837 10.090 10.258 1.00 0.00 O ATOM 239 CB GLN A 14 -5.707 11.562 7.308 1.00 0.00 C ATOM 240 CG GLN A 14 -4.257 11.020 7.382 1.00 0.00 C ATOM 241 CD GLN A 14 -3.813 10.505 8.760 1.00 0.00 C ATOM 242 OE1 GLN A 14 -3.301 11.254 9.585 1.00 0.00 O ATOM 243 NE2 GLN A 14 -4.014 9.221 9.015 1.00 0.00 N ATOM 0 H GLN A 14 -7.953 11.178 6.209 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.463 9.603 7.876 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.949 11.754 6.263 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.742 12.521 7.825 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.153 10.210 6.660 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.575 11.812 7.073 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.442 8.622 8.309 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.741 8.831 9.917 1.00 0.00 H new ATOM 252 N PRO A 15 -7.663 12.178 9.797 1.00 0.00 N ATOM 253 CA PRO A 15 -7.906 12.531 11.221 1.00 0.00 C ATOM 254 C PRO A 15 -8.972 11.626 11.870 1.00 0.00 C ATOM 255 O PRO A 15 -8.850 11.263 13.049 1.00 0.00 O ATOM 256 CB PRO A 15 -8.365 14.013 11.156 1.00 0.00 C ATOM 257 CG PRO A 15 -8.960 14.164 9.789 1.00 0.00 C ATOM 258 CD PRO A 15 -8.122 13.284 8.885 1.00 0.00 C ATOM 0 HA PRO A 15 -7.021 12.391 11.842 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.096 14.236 11.933 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.527 14.694 11.301 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.005 13.855 9.779 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.932 15.203 9.461 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.704 12.898 8.048 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.279 13.831 8.462 1.00 0.00 H new ATOM 266 N ALA A 16 -9.987 11.240 11.062 1.00 0.00 N ATOM 267 CA ALA A 16 -11.127 10.441 11.523 1.00 0.00 C ATOM 268 C ALA A 16 -10.661 9.074 12.059 1.00 0.00 C ATOM 269 O ALA A 16 -10.998 8.701 13.185 1.00 0.00 O ATOM 270 CB ALA A 16 -12.160 10.274 10.389 1.00 0.00 C ATOM 0 H ALA A 16 -10.031 11.479 10.071 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.608 10.970 12.346 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.000 9.679 10.747 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.518 11.255 10.075 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.693 9.770 9.543 1.00 0.00 H new ATOM 276 N TRP A 17 -9.870 8.342 11.250 1.00 0.00 N ATOM 277 CA TRP A 17 -9.360 7.005 11.641 1.00 0.00 C ATOM 278 C TRP A 17 -8.274 7.112 12.728 1.00 0.00 C ATOM 279 O TRP A 17 -8.046 6.158 13.460 1.00 0.00 O ATOM 280 CB TRP A 17 -8.829 6.238 10.404 1.00 0.00 C ATOM 281 CG TRP A 17 -8.831 4.725 10.515 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.385 3.950 11.496 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.275 3.807 9.567 1.00 0.00 C ATOM 284 NE1 TRP A 17 -9.190 2.624 11.222 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.516 2.508 10.039 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.604 3.966 8.358 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -8.088 1.376 9.353 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -7.178 2.851 7.673 1.00 0.00 C ATOM 289 CH2 TRP A 17 -7.432 1.564 8.164 1.00 0.00 C ATOM 0 H TRP A 17 -9.569 8.649 10.325 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.193 6.442 12.062 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.429 6.521 9.539 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -7.809 6.568 10.206 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -9.903 4.331 12.364 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.498 1.847 11.807 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.420 4.954 7.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.266 0.385 9.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.640 2.970 6.744 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -7.106 0.705 7.596 1.00 0.00 H new ATOM 300 N GLN A 18 -7.609 8.278 12.833 1.00 0.00 N ATOM 301 CA GLN A 18 -6.637 8.533 13.930 1.00 0.00 C ATOM 302 C GLN A 18 -7.341 8.614 15.299 1.00 0.00 C ATOM 303 O GLN A 18 -6.719 8.373 16.341 1.00 0.00 O ATOM 304 CB GLN A 18 -5.787 9.810 13.664 1.00 0.00 C ATOM 305 CG GLN A 18 -4.745 9.669 12.534 1.00 0.00 C ATOM 306 CD GLN A 18 -3.725 8.550 12.773 1.00 0.00 C ATOM 307 OE1 GLN A 18 -2.673 8.768 13.368 1.00 0.00 O ATOM 308 NE2 GLN A 18 -4.035 7.345 12.317 1.00 0.00 N ATOM 0 H GLN A 18 -7.720 9.055 12.182 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.954 7.684 13.954 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.459 10.632 13.419 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.270 10.084 14.584 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.264 9.481 11.594 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.214 10.614 12.421 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.917 7.197 11.827 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.392 6.566 12.456 1.00 0.00 H new ATOM 317 N LYS A 19 -8.646 8.949 15.286 1.00 0.00 N ATOM 318 CA LYS A 19 -9.475 8.964 16.511 1.00 0.00 C ATOM 319 C LYS A 19 -9.644 7.546 17.107 1.00 0.00 C ATOM 320 O LYS A 19 -9.731 7.403 18.330 1.00 0.00 O ATOM 321 CB LYS A 19 -10.859 9.616 16.257 1.00 0.00 C ATOM 322 CG LYS A 19 -10.807 11.036 15.641 1.00 0.00 C ATOM 323 CD LYS A 19 -9.754 11.957 16.308 1.00 0.00 C ATOM 324 CE LYS A 19 -9.875 13.424 15.858 1.00 0.00 C ATOM 325 NZ LYS A 19 -11.111 14.066 16.391 1.00 0.00 N ATOM 0 H LYS A 19 -9.151 9.213 14.440 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.944 9.574 17.242 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.433 8.969 15.594 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.400 9.665 17.202 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.586 10.955 14.577 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.790 11.498 15.728 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.865 11.904 17.391 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.755 11.590 16.071 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.001 13.981 16.196 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.882 13.471 14.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.075 15.090 16.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.944 13.661 15.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.177 13.896 17.415 1.00 0.00 H new ATOM 339 N GLU A 20 -9.683 6.505 16.237 1.00 0.00 N ATOM 340 CA GLU A 20 -9.644 5.097 16.683 1.00 0.00 C ATOM 341 C GLU A 20 -9.203 4.165 15.523 1.00 0.00 C ATOM 342 O GLU A 20 -10.048 3.688 14.750 1.00 0.00 O ATOM 343 CB GLU A 20 -11.000 4.624 17.299 1.00 0.00 C ATOM 344 CG GLU A 20 -10.942 3.219 17.954 1.00 0.00 C ATOM 345 CD GLU A 20 -9.888 3.108 19.074 1.00 0.00 C ATOM 346 OE1 GLU A 20 -10.209 3.426 20.235 1.00 0.00 O ATOM 347 OE2 GLU A 20 -8.729 2.746 18.783 1.00 0.00 O ATOM 0 H GLU A 20 -9.741 6.618 15.225 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.902 5.036 17.479 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.319 5.349 18.048 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.759 4.618 16.517 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.923 2.976 18.363 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.724 2.477 17.186 1.00 0.00 H new ATOM 354 N PRO A 21 -7.853 3.939 15.355 1.00 0.00 N ATOM 355 CA PRO A 21 -7.307 3.044 14.302 1.00 0.00 C ATOM 356 C PRO A 21 -7.327 1.538 14.666 1.00 0.00 C ATOM 357 O PRO A 21 -6.828 0.716 13.885 1.00 0.00 O ATOM 358 CB PRO A 21 -5.864 3.588 14.118 1.00 0.00 C ATOM 359 CG PRO A 21 -5.480 4.100 15.475 1.00 0.00 C ATOM 360 CD PRO A 21 -6.760 4.602 16.126 1.00 0.00 C ATOM 0 HA PRO A 21 -7.911 3.065 13.395 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.184 2.805 13.782 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.831 4.381 13.371 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.025 3.310 16.073 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.746 4.902 15.394 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.800 4.335 17.182 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.836 5.688 16.069 1.00 0.00 H new ATOM 368 N ASP A 22 -7.884 1.180 15.847 1.00 0.00 N ATOM 369 CA ASP A 22 -8.072 -0.241 16.241 1.00 0.00 C ATOM 370 C ASP A 22 -9.230 -0.892 15.473 1.00 0.00 C ATOM 371 O ASP A 22 -9.303 -2.125 15.397 1.00 0.00 O ATOM 372 CB ASP A 22 -8.275 -0.401 17.786 1.00 0.00 C ATOM 373 CG ASP A 22 -6.950 -0.619 18.542 1.00 0.00 C ATOM 374 OD1 ASP A 22 -6.388 -1.732 18.444 1.00 0.00 O ATOM 375 OD2 ASP A 22 -6.449 0.310 19.210 1.00 0.00 O ATOM 0 H ASP A 22 -8.211 1.851 16.543 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.153 -0.762 15.973 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.769 0.488 18.177 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.939 -1.244 17.975 1.00 0.00 H new ATOM 380 N PHE A 23 -10.147 -0.073 14.924 1.00 0.00 N ATOM 381 CA PHE A 23 -11.124 -0.552 13.934 1.00 0.00 C ATOM 382 C PHE A 23 -10.390 -0.894 12.633 1.00 0.00 C ATOM 383 O PHE A 23 -9.511 -0.141 12.208 1.00 0.00 O ATOM 384 CB PHE A 23 -12.215 0.501 13.650 1.00 0.00 C ATOM 385 CG PHE A 23 -13.240 0.679 14.764 1.00 0.00 C ATOM 386 CD1 PHE A 23 -14.249 -0.270 14.957 1.00 0.00 C ATOM 387 CD2 PHE A 23 -13.209 1.783 15.607 1.00 0.00 C ATOM 388 CE1 PHE A 23 -15.190 -0.110 15.957 1.00 0.00 C ATOM 389 CE2 PHE A 23 -14.153 1.940 16.606 1.00 0.00 C ATOM 390 CZ PHE A 23 -15.142 0.992 16.782 1.00 0.00 C ATOM 0 H PHE A 23 -10.230 0.918 15.149 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.615 -1.436 14.340 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.733 1.461 13.462 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.739 0.223 12.735 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -14.294 -1.139 14.317 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -12.438 2.528 15.481 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -15.964 -0.851 16.092 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -14.117 2.806 17.250 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.876 1.115 17.565 1.00 0.00 H new ATOM 400 N ASN A 24 -10.747 -2.033 12.021 1.00 0.00 N ATOM 401 CA ASN A 24 -10.179 -2.473 10.722 1.00 0.00 C ATOM 402 C ASN A 24 -10.647 -1.545 9.577 1.00 0.00 C ATOM 403 O ASN A 24 -11.414 -0.599 9.819 1.00 0.00 O ATOM 404 CB ASN A 24 -10.591 -3.946 10.443 1.00 0.00 C ATOM 405 CG ASN A 24 -10.096 -4.933 11.505 1.00 0.00 C ATOM 406 OD1 ASN A 24 -9.021 -4.766 12.070 1.00 0.00 O ATOM 407 ND2 ASN A 24 -10.882 -5.967 11.785 1.00 0.00 N ATOM 0 H ASN A 24 -11.436 -2.679 12.406 1.00 0.00 H new ATOM 0 HA ASN A 24 -9.092 -2.415 10.773 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.678 -4.005 10.382 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.201 -4.246 9.470 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.596 -6.649 12.487 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.771 -6.079 11.298 1.00 0.00 H new ATOM 414 N LEU A 25 -10.195 -1.837 8.339 1.00 0.00 N ATOM 415 CA LEU A 25 -10.454 -0.982 7.161 1.00 0.00 C ATOM 416 C LEU A 25 -11.974 -0.817 6.945 1.00 0.00 C ATOM 417 O LEU A 25 -12.493 0.289 7.020 1.00 0.00 O ATOM 418 CB LEU A 25 -9.723 -1.569 5.906 1.00 0.00 C ATOM 419 CG LEU A 25 -9.575 -0.650 4.625 1.00 0.00 C ATOM 420 CD1 LEU A 25 -10.856 -0.581 3.770 1.00 0.00 C ATOM 421 CD2 LEU A 25 -9.083 0.772 4.999 1.00 0.00 C ATOM 0 H LEU A 25 -9.643 -2.668 8.128 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.050 0.016 7.331 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.723 -1.872 6.215 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.251 -2.474 5.607 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.816 -1.127 4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.684 0.065 2.909 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.118 -1.582 3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.672 -0.178 4.369 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.993 1.375 4.096 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.798 1.238 5.677 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.111 0.704 5.488 1.00 0.00 H new ATOM 433 N LEU A 26 -12.680 -1.941 6.766 1.00 0.00 N ATOM 434 CA LEU A 26 -14.143 -1.941 6.542 1.00 0.00 C ATOM 435 C LEU A 26 -14.922 -1.638 7.849 1.00 0.00 C ATOM 436 O LEU A 26 -16.045 -1.128 7.783 1.00 0.00 O ATOM 437 CB LEU A 26 -14.633 -3.291 5.918 1.00 0.00 C ATOM 438 CG LEU A 26 -14.286 -3.562 4.415 1.00 0.00 C ATOM 439 CD1 LEU A 26 -14.811 -2.426 3.509 1.00 0.00 C ATOM 440 CD2 LEU A 26 -12.777 -3.826 4.207 1.00 0.00 C ATOM 0 H LEU A 26 -12.263 -2.872 6.771 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.351 -1.143 5.829 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.218 -4.106 6.511 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.717 -3.338 6.027 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.800 -4.476 4.119 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.556 -2.641 2.471 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.894 -2.352 3.609 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.354 -1.482 3.807 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.582 -4.009 3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.207 -2.957 4.536 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.477 -4.698 4.788 1.00 0.00 H new ATOM 452 N GLN A 27 -14.322 -1.941 9.022 1.00 0.00 N ATOM 453 CA GLN A 27 -15.002 -1.799 10.338 1.00 0.00 C ATOM 454 C GLN A 27 -15.204 -0.323 10.722 1.00 0.00 C ATOM 455 O GLN A 27 -16.306 0.073 11.116 1.00 0.00 O ATOM 456 CB GLN A 27 -14.228 -2.557 11.449 1.00 0.00 C ATOM 457 CG GLN A 27 -14.190 -4.089 11.248 1.00 0.00 C ATOM 458 CD GLN A 27 -15.578 -4.738 11.192 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.523 -4.292 11.846 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.710 -5.800 10.418 1.00 0.00 N ATOM 0 H GLN A 27 -13.365 -2.287 9.088 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.990 -2.249 10.241 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.206 -2.180 11.489 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.687 -2.338 12.413 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.657 -4.312 10.324 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.621 -4.539 12.061 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.911 -6.147 9.888 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.611 -6.273 10.350 1.00 0.00 H new ATOM 469 N PHE A 28 -14.146 0.495 10.596 1.00 0.00 N ATOM 470 CA PHE A 28 -14.240 1.944 10.881 1.00 0.00 C ATOM 471 C PHE A 28 -15.170 2.619 9.864 1.00 0.00 C ATOM 472 O PHE A 28 -15.925 3.553 10.182 1.00 0.00 O ATOM 473 CB PHE A 28 -12.846 2.616 10.852 1.00 0.00 C ATOM 474 CG PHE A 28 -12.903 4.068 11.317 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.118 4.366 12.664 1.00 0.00 C ATOM 476 CD2 PHE A 28 -12.825 5.124 10.412 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.229 5.672 13.092 1.00 0.00 C ATOM 478 CE2 PHE A 28 -12.949 6.428 10.842 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.159 6.699 12.180 1.00 0.00 C ATOM 0 H PHE A 28 -13.220 0.185 10.301 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.651 2.065 11.883 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.161 2.058 11.490 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.444 2.575 9.840 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -13.198 3.562 13.381 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -12.666 4.919 9.364 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.371 5.888 14.141 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -12.882 7.239 10.132 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.269 7.721 12.511 1.00 0.00 H new ATOM 489 N LEU A 29 -15.079 2.118 8.639 1.00 0.00 N ATOM 490 CA LEU A 29 -15.882 2.575 7.506 1.00 0.00 C ATOM 491 C LEU A 29 -17.387 2.313 7.738 1.00 0.00 C ATOM 492 O LEU A 29 -18.209 3.158 7.393 1.00 0.00 O ATOM 493 CB LEU A 29 -15.348 1.914 6.199 1.00 0.00 C ATOM 494 CG LEU A 29 -14.243 2.716 5.427 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.130 3.249 6.361 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.665 1.866 4.268 1.00 0.00 C ATOM 0 H LEU A 29 -14.432 1.367 8.397 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.784 3.656 7.403 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -14.948 0.931 6.449 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.190 1.754 5.526 1.00 0.00 H new ATOM 0 HG LEU A 29 -14.721 3.597 4.999 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.393 3.796 5.773 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.567 3.915 7.105 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.645 2.412 6.864 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.900 2.438 3.744 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.224 0.954 4.670 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.464 1.607 3.573 1.00 0.00 H new ATOM 508 N GLN A 30 -17.734 1.163 8.367 1.00 0.00 N ATOM 509 CA GLN A 30 -19.140 0.803 8.651 1.00 0.00 C ATOM 510 C GLN A 30 -19.705 1.696 9.761 1.00 0.00 C ATOM 511 O GLN A 30 -20.901 1.993 9.768 1.00 0.00 O ATOM 512 CB GLN A 30 -19.280 -0.716 9.005 1.00 0.00 C ATOM 513 CG GLN A 30 -19.110 -1.154 10.494 1.00 0.00 C ATOM 514 CD GLN A 30 -20.434 -1.318 11.264 1.00 0.00 C ATOM 515 OE1 GLN A 30 -21.064 -2.372 11.214 1.00 0.00 O ATOM 516 NE2 GLN A 30 -20.861 -0.289 11.985 1.00 0.00 N ATOM 0 H GLN A 30 -17.057 0.470 8.686 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.726 0.974 7.748 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.265 -1.044 8.674 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.546 -1.263 8.413 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.568 -2.099 10.522 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -18.493 -0.417 11.009 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -20.320 0.575 12.010 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -21.730 -0.362 12.514 1.00 0.00 H new ATOM 525 N LYS A 31 -18.824 2.109 10.700 1.00 0.00 N ATOM 526 CA LYS A 31 -19.190 3.029 11.791 1.00 0.00 C ATOM 527 C LYS A 31 -19.716 4.350 11.196 1.00 0.00 C ATOM 528 O LYS A 31 -20.884 4.699 11.367 1.00 0.00 O ATOM 529 CB LYS A 31 -17.961 3.297 12.712 1.00 0.00 C ATOM 530 CG LYS A 31 -17.400 2.044 13.425 1.00 0.00 C ATOM 531 CD LYS A 31 -18.368 1.452 14.476 1.00 0.00 C ATOM 532 CE LYS A 31 -18.621 2.408 15.660 1.00 0.00 C ATOM 533 NZ LYS A 31 -19.614 1.855 16.612 1.00 0.00 N ATOM 0 H LYS A 31 -17.848 1.814 10.720 1.00 0.00 H new ATOM 0 HA LYS A 31 -19.974 2.573 12.395 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.167 3.744 12.114 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -18.243 4.031 13.466 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.174 1.281 12.680 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.460 2.302 13.912 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -19.318 1.216 13.996 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.959 0.514 14.853 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -17.683 2.596 16.182 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.974 3.368 15.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -19.757 2.526 17.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -20.517 1.699 16.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.266 0.951 16.991 1.00 0.00 H new ATOM 547 N LEU A 32 -18.868 5.006 10.389 1.00 0.00 N ATOM 548 CA LEU A 32 -19.168 6.332 9.828 1.00 0.00 C ATOM 549 C LEU A 32 -20.246 6.265 8.718 1.00 0.00 C ATOM 550 O LEU A 32 -20.928 7.258 8.457 1.00 0.00 O ATOM 551 CB LEU A 32 -17.840 6.996 9.336 1.00 0.00 C ATOM 552 CG LEU A 32 -17.085 6.306 8.145 1.00 0.00 C ATOM 553 CD1 LEU A 32 -17.636 6.716 6.762 1.00 0.00 C ATOM 554 CD2 LEU A 32 -15.568 6.556 8.221 1.00 0.00 C ATOM 0 H LEU A 32 -17.960 4.635 10.108 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.598 6.958 10.610 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.065 8.022 9.043 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.156 7.049 10.183 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.267 5.237 8.253 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.073 6.206 5.980 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -18.688 6.438 6.692 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -17.537 7.794 6.636 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.076 6.065 7.382 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.373 7.628 8.179 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.179 6.153 9.156 1.00 0.00 H new ATOM 566 N ALA A 33 -20.370 5.097 8.055 1.00 0.00 N ATOM 567 CA ALA A 33 -21.323 4.901 6.941 1.00 0.00 C ATOM 568 C ALA A 33 -22.752 4.689 7.465 1.00 0.00 C ATOM 569 O ALA A 33 -23.665 5.457 7.150 1.00 0.00 O ATOM 570 CB ALA A 33 -20.894 3.716 6.063 1.00 0.00 C ATOM 0 H ALA A 33 -19.817 4.268 8.274 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.316 5.805 6.333 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.608 3.589 5.249 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.904 3.909 5.650 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -20.865 2.808 6.666 1.00 0.00 H new ATOM 576 N LYS A 34 -22.934 3.629 8.269 1.00 0.00 N ATOM 577 CA LYS A 34 -24.261 3.197 8.748 1.00 0.00 C ATOM 578 C LYS A 34 -24.895 4.223 9.712 1.00 0.00 C ATOM 579 O LYS A 34 -26.127 4.334 9.770 1.00 0.00 O ATOM 580 CB LYS A 34 -24.162 1.803 9.407 1.00 0.00 C ATOM 581 CG LYS A 34 -23.707 0.672 8.446 1.00 0.00 C ATOM 582 CD LYS A 34 -23.645 -0.710 9.141 1.00 0.00 C ATOM 583 CE LYS A 34 -25.003 -1.140 9.735 1.00 0.00 C ATOM 584 NZ LYS A 34 -24.925 -2.449 10.428 1.00 0.00 N ATOM 0 H LYS A 34 -22.167 3.047 8.606 1.00 0.00 H new ATOM 0 HA LYS A 34 -24.920 3.131 7.882 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.463 1.858 10.242 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -25.135 1.541 9.823 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.394 0.619 7.601 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.724 0.916 8.043 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -23.314 -1.459 8.422 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -22.899 -0.679 9.935 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -25.347 -0.380 10.436 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -25.744 -1.197 8.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -25.860 -2.696 10.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -24.622 -3.181 9.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -24.238 -2.389 11.206 1.00 0.00 H new ATOM 598 N GLU A 35 -24.054 4.974 10.458 1.00 0.00 N ATOM 599 CA GLU A 35 -24.537 6.082 11.316 1.00 0.00 C ATOM 600 C GLU A 35 -24.994 7.292 10.473 1.00 0.00 C ATOM 601 O GLU A 35 -25.771 8.128 10.949 1.00 0.00 O ATOM 602 CB GLU A 35 -23.457 6.495 12.349 1.00 0.00 C ATOM 603 CG GLU A 35 -23.096 5.390 13.363 1.00 0.00 C ATOM 604 CD GLU A 35 -24.298 4.881 14.179 1.00 0.00 C ATOM 605 OE1 GLU A 35 -24.686 5.552 15.154 1.00 0.00 O ATOM 606 OE2 GLU A 35 -24.871 3.820 13.839 1.00 0.00 O ATOM 0 H GLU A 35 -23.044 4.835 10.484 1.00 0.00 H new ATOM 0 HA GLU A 35 -25.406 5.720 11.865 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -22.554 6.791 11.815 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.808 7.372 12.894 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -22.650 4.551 12.829 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -22.339 5.771 14.048 1.00 0.00 H new ATOM 613 N SER A 36 -24.491 7.378 9.228 1.00 0.00 N ATOM 614 CA SER A 36 -24.954 8.356 8.213 1.00 0.00 C ATOM 615 C SER A 36 -26.185 7.835 7.441 1.00 0.00 C ATOM 616 O SER A 36 -26.706 8.516 6.550 1.00 0.00 O ATOM 617 CB SER A 36 -23.789 8.683 7.250 1.00 0.00 C ATOM 618 OG SER A 36 -22.848 9.517 7.897 1.00 0.00 O ATOM 0 H SER A 36 -23.746 6.768 8.891 1.00 0.00 H new ATOM 0 HA SER A 36 -25.265 9.268 8.722 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.307 7.762 6.923 1.00 0.00 H new ATOM 0 HB3 SER A 36 -24.172 9.177 6.357 1.00 0.00 H new ATOM 0 HG SER A 36 -22.658 10.295 7.332 1.00 0.00 H new ATOM 624 N GLY A 37 -26.639 6.621 7.790 1.00 0.00 N ATOM 625 CA GLY A 37 -27.850 6.040 7.220 1.00 0.00 C ATOM 626 C GLY A 37 -27.602 5.307 5.914 1.00 0.00 C ATOM 627 O GLY A 37 -28.524 5.181 5.101 1.00 0.00 O ATOM 0 H GLY A 37 -26.175 6.022 8.473 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -28.288 5.349 7.940 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.581 6.831 7.053 1.00 0.00 H new ATOM 631 N PHE A 38 -26.348 4.841 5.701 1.00 0.00 N ATOM 632 CA PHE A 38 -25.984 3.983 4.558 1.00 0.00 C ATOM 633 C PHE A 38 -26.831 2.702 4.600 1.00 0.00 C ATOM 634 O PHE A 38 -26.629 1.838 5.465 1.00 0.00 O ATOM 635 CB PHE A 38 -24.461 3.652 4.599 1.00 0.00 C ATOM 636 CG PHE A 38 -23.999 2.477 3.722 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.141 2.508 2.333 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.442 1.328 4.297 1.00 0.00 C ATOM 639 CE1 PHE A 38 -23.744 1.430 1.557 1.00 0.00 C ATOM 640 CE2 PHE A 38 -23.042 0.265 3.516 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.198 0.312 2.147 1.00 0.00 C ATOM 0 H PHE A 38 -25.564 5.052 6.319 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.186 4.507 3.624 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -23.909 4.542 4.298 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.184 3.439 5.631 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -24.564 3.381 1.858 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.324 1.274 5.369 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -23.864 1.467 0.484 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.605 -0.608 3.978 1.00 0.00 H new ATOM 0 HZ PHE A 38 -22.893 -0.526 1.539 1.00 0.00 H new ATOM 651 N ASP A 39 -27.784 2.603 3.668 1.00 0.00 N ATOM 652 CA ASP A 39 -28.704 1.472 3.582 1.00 0.00 C ATOM 653 C ASP A 39 -28.027 0.355 2.767 1.00 0.00 C ATOM 654 O ASP A 39 -28.139 0.300 1.537 1.00 0.00 O ATOM 655 CB ASP A 39 -30.051 1.920 2.950 1.00 0.00 C ATOM 656 CG ASP A 39 -31.094 0.786 2.904 1.00 0.00 C ATOM 657 OD1 ASP A 39 -31.574 0.370 3.982 1.00 0.00 O ATOM 658 OD2 ASP A 39 -31.445 0.314 1.799 1.00 0.00 O ATOM 0 H ASP A 39 -27.937 3.311 2.950 1.00 0.00 H new ATOM 0 HA ASP A 39 -28.934 1.090 4.577 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -30.455 2.756 3.521 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -29.870 2.283 1.938 1.00 0.00 H new ATOM 663 N GLY A 40 -27.240 -0.463 3.476 1.00 0.00 N ATOM 664 CA GLY A 40 -26.518 -1.578 2.886 1.00 0.00 C ATOM 665 C GLY A 40 -25.529 -2.176 3.875 1.00 0.00 C ATOM 666 O GLY A 40 -25.529 -1.813 5.062 1.00 0.00 O ATOM 0 H GLY A 40 -27.091 -0.363 4.480 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.224 -2.344 2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -25.988 -1.241 1.995 1.00 0.00 H new ATOM 670 N GLU A 41 -24.683 -3.091 3.384 1.00 0.00 N ATOM 671 CA GLU A 41 -23.642 -3.750 4.191 1.00 0.00 C ATOM 672 C GLU A 41 -22.258 -3.195 3.796 1.00 0.00 C ATOM 673 O GLU A 41 -22.040 -2.780 2.645 1.00 0.00 O ATOM 674 CB GLU A 41 -23.700 -5.293 4.006 1.00 0.00 C ATOM 675 CG GLU A 41 -23.225 -5.817 2.632 1.00 0.00 C ATOM 676 CD GLU A 41 -23.379 -7.341 2.488 1.00 0.00 C ATOM 677 OE1 GLU A 41 -22.607 -8.086 3.134 1.00 0.00 O ATOM 678 OE2 GLU A 41 -24.277 -7.802 1.748 1.00 0.00 O ATOM 0 H GLU A 41 -24.700 -3.398 2.411 1.00 0.00 H new ATOM 0 HA GLU A 41 -23.817 -3.539 5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -23.092 -5.758 4.782 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -24.727 -5.622 4.166 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -23.793 -5.323 1.844 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.179 -5.547 2.487 1.00 0.00 H new ATOM 685 N LEU A 42 -21.346 -3.184 4.776 1.00 0.00 N ATOM 686 CA LEU A 42 -19.965 -2.679 4.624 1.00 0.00 C ATOM 687 C LEU A 42 -19.126 -3.503 3.625 1.00 0.00 C ATOM 688 O LEU A 42 -18.154 -2.988 3.064 1.00 0.00 O ATOM 689 CB LEU A 42 -19.227 -2.605 5.988 1.00 0.00 C ATOM 690 CG LEU A 42 -19.101 -3.933 6.833 1.00 0.00 C ATOM 691 CD1 LEU A 42 -17.860 -3.877 7.745 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.366 -4.208 7.683 1.00 0.00 C ATOM 0 H LEU A 42 -21.545 -3.530 5.715 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.068 -1.673 4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.221 -2.229 5.804 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -19.736 -1.864 6.604 1.00 0.00 H new ATOM 0 HG LEU A 42 -18.994 -4.753 6.123 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.789 -4.800 8.320 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -16.965 -3.760 7.134 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -17.947 -3.031 8.427 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.232 -5.131 8.246 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.526 -3.381 8.375 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.231 -4.305 7.027 1.00 0.00 H new ATOM 704 N ALA A 43 -19.504 -4.782 3.414 1.00 0.00 N ATOM 705 CA ALA A 43 -18.856 -5.656 2.400 1.00 0.00 C ATOM 706 C ALA A 43 -19.033 -5.086 0.979 1.00 0.00 C ATOM 707 O ALA A 43 -18.182 -5.278 0.107 1.00 0.00 O ATOM 708 CB ALA A 43 -19.427 -7.082 2.478 1.00 0.00 C ATOM 0 H ALA A 43 -20.256 -5.237 3.931 1.00 0.00 H new ATOM 0 HA ALA A 43 -17.789 -5.691 2.619 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -18.943 -7.709 1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.243 -7.494 3.470 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.500 -7.055 2.289 1.00 0.00 H new ATOM 714 N ASP A 44 -20.152 -4.375 0.773 1.00 0.00 N ATOM 715 CA ASP A 44 -20.527 -3.783 -0.524 1.00 0.00 C ATOM 716 C ASP A 44 -20.295 -2.251 -0.515 1.00 0.00 C ATOM 717 O ASP A 44 -20.466 -1.590 -1.546 1.00 0.00 O ATOM 718 CB ASP A 44 -22.016 -4.142 -0.812 1.00 0.00 C ATOM 719 CG ASP A 44 -22.533 -3.697 -2.195 1.00 0.00 C ATOM 720 OD1 ASP A 44 -22.004 -4.178 -3.218 1.00 0.00 O ATOM 721 OD2 ASP A 44 -23.460 -2.860 -2.272 1.00 0.00 O ATOM 0 H ASP A 44 -20.832 -4.192 1.511 1.00 0.00 H new ATOM 0 HA ASP A 44 -19.901 -4.188 -1.319 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.138 -5.222 -0.724 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -22.640 -3.687 -0.043 1.00 0.00 H new ATOM 726 N LEU A 45 -19.874 -1.702 0.658 1.00 0.00 N ATOM 727 CA LEU A 45 -19.620 -0.250 0.845 1.00 0.00 C ATOM 728 C LEU A 45 -18.572 0.247 -0.176 1.00 0.00 C ATOM 729 O LEU A 45 -17.382 -0.069 -0.059 1.00 0.00 O ATOM 730 CB LEU A 45 -19.127 0.031 2.299 1.00 0.00 C ATOM 731 CG LEU A 45 -18.891 1.529 2.672 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.177 2.379 2.553 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.279 1.646 4.080 1.00 0.00 C ATOM 0 H LEU A 45 -19.702 -2.255 1.498 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.553 0.289 0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -19.857 -0.384 2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.195 -0.511 2.455 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.183 1.932 1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.957 3.412 2.824 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.543 2.343 1.527 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -20.939 1.983 3.224 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.122 2.697 4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -18.957 1.203 4.809 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.324 1.121 4.107 1.00 0.00 H new ATOM 745 N THR A 46 -19.043 0.979 -1.199 1.00 0.00 N ATOM 746 CA THR A 46 -18.189 1.486 -2.282 1.00 0.00 C ATOM 747 C THR A 46 -17.336 2.668 -1.787 1.00 0.00 C ATOM 748 O THR A 46 -17.823 3.511 -1.018 1.00 0.00 O ATOM 749 CB THR A 46 -19.036 1.915 -3.528 1.00 0.00 C ATOM 750 OG1 THR A 46 -19.991 2.928 -3.166 1.00 0.00 O ATOM 751 CG2 THR A 46 -19.768 0.715 -4.158 1.00 0.00 C ATOM 0 H THR A 46 -20.026 1.235 -1.297 1.00 0.00 H new ATOM 0 HA THR A 46 -17.528 0.675 -2.588 1.00 0.00 H new ATOM 0 HB THR A 46 -18.343 2.319 -4.267 1.00 0.00 H new ATOM 0 HG1 THR A 46 -20.510 3.185 -3.956 1.00 0.00 H new ATOM 0 HG21 THR A 46 -20.345 1.052 -5.019 1.00 0.00 H new ATOM 0 HG22 THR A 46 -19.039 -0.029 -4.478 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.439 0.271 -3.423 1.00 0.00 H new ATOM 759 N ASP A 47 -16.068 2.710 -2.244 1.00 0.00 N ATOM 760 CA ASP A 47 -15.083 3.763 -1.880 1.00 0.00 C ATOM 761 C ASP A 47 -15.620 5.182 -2.158 1.00 0.00 C ATOM 762 O ASP A 47 -15.314 6.126 -1.425 1.00 0.00 O ATOM 763 CB ASP A 47 -13.751 3.534 -2.632 1.00 0.00 C ATOM 764 CG ASP A 47 -13.909 3.433 -4.163 1.00 0.00 C ATOM 765 OD1 ASP A 47 -13.913 4.471 -4.858 1.00 0.00 O ATOM 766 OD2 ASP A 47 -14.038 2.301 -4.679 1.00 0.00 O ATOM 0 H ASP A 47 -15.690 2.010 -2.882 1.00 0.00 H new ATOM 0 HA ASP A 47 -14.907 3.688 -0.807 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.068 4.352 -2.400 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.289 2.618 -2.263 1.00 0.00 H new ATOM 771 N ASP A 48 -16.453 5.289 -3.210 1.00 0.00 N ATOM 772 CA ASP A 48 -17.124 6.539 -3.628 1.00 0.00 C ATOM 773 C ASP A 48 -17.876 7.218 -2.457 1.00 0.00 C ATOM 774 O ASP A 48 -17.832 8.450 -2.307 1.00 0.00 O ATOM 775 CB ASP A 48 -18.105 6.218 -4.784 1.00 0.00 C ATOM 776 CG ASP A 48 -18.919 7.435 -5.263 1.00 0.00 C ATOM 777 OD1 ASP A 48 -18.333 8.355 -5.867 1.00 0.00 O ATOM 778 OD2 ASP A 48 -20.149 7.473 -5.041 1.00 0.00 O ATOM 0 H ASP A 48 -16.684 4.495 -3.806 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.362 7.242 -3.964 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -17.541 5.815 -5.626 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -18.793 5.438 -4.459 1.00 0.00 H new ATOM 783 N ILE A 49 -18.540 6.395 -1.623 1.00 0.00 N ATOM 784 CA ILE A 49 -19.298 6.874 -0.446 1.00 0.00 C ATOM 785 C ILE A 49 -18.346 7.475 0.608 1.00 0.00 C ATOM 786 O ILE A 49 -18.639 8.518 1.178 1.00 0.00 O ATOM 787 CB ILE A 49 -20.150 5.713 0.203 1.00 0.00 C ATOM 788 CG1 ILE A 49 -21.080 5.062 -0.877 1.00 0.00 C ATOM 789 CG2 ILE A 49 -20.976 6.214 1.431 1.00 0.00 C ATOM 790 CD1 ILE A 49 -21.817 3.808 -0.433 1.00 0.00 C ATOM 0 H ILE A 49 -18.568 5.383 -1.743 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.982 7.649 -0.792 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.460 4.955 0.575 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.815 5.802 -1.193 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.477 4.818 -1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.548 5.385 1.848 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -20.299 6.605 2.190 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.659 7.002 1.113 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.432 3.438 -1.253 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.095 3.043 -0.147 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.453 4.043 0.420 1.00 0.00 H new ATOM 802 N LEU A 50 -17.189 6.817 0.822 1.00 0.00 N ATOM 803 CA LEU A 50 -16.201 7.240 1.840 1.00 0.00 C ATOM 804 C LEU A 50 -15.543 8.576 1.454 1.00 0.00 C ATOM 805 O LEU A 50 -15.478 9.497 2.270 1.00 0.00 O ATOM 806 CB LEU A 50 -15.106 6.155 2.070 1.00 0.00 C ATOM 807 CG LEU A 50 -15.576 4.800 2.692 1.00 0.00 C ATOM 808 CD1 LEU A 50 -16.587 5.019 3.829 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.124 3.821 1.638 1.00 0.00 C ATOM 0 H LEU A 50 -16.913 5.985 0.301 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.747 7.374 2.774 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.632 5.943 1.112 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.339 6.579 2.718 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.688 4.335 3.119 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -16.891 4.055 4.237 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -16.126 5.617 4.616 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.462 5.541 3.442 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.435 2.898 2.126 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -16.979 4.271 1.133 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.346 3.600 0.907 1.00 0.00 H new ATOM 821 N ILE A 51 -15.076 8.667 0.201 1.00 0.00 N ATOM 822 CA ILE A 51 -14.433 9.882 -0.335 1.00 0.00 C ATOM 823 C ILE A 51 -15.377 11.101 -0.194 1.00 0.00 C ATOM 824 O ILE A 51 -14.983 12.126 0.357 1.00 0.00 O ATOM 825 CB ILE A 51 -13.942 9.666 -1.835 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.563 8.907 -1.883 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.845 10.994 -2.634 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.501 7.551 -1.189 1.00 0.00 C ATOM 0 H ILE A 51 -15.132 7.902 -0.472 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.540 10.090 0.255 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.703 9.051 -2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.289 8.767 -2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.805 9.551 -1.438 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.506 10.784 -3.648 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.825 11.469 -2.670 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -13.136 11.662 -2.145 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.500 7.134 -1.294 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.734 7.673 -0.131 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.225 6.876 -1.645 1.00 0.00 H new ATOM 840 N TYR A 52 -16.638 10.924 -0.614 1.00 0.00 N ATOM 841 CA TYR A 52 -17.687 11.961 -0.509 1.00 0.00 C ATOM 842 C TYR A 52 -17.961 12.356 0.965 1.00 0.00 C ATOM 843 O TYR A 52 -17.873 13.537 1.327 1.00 0.00 O ATOM 844 CB TYR A 52 -18.980 11.446 -1.194 1.00 0.00 C ATOM 845 CG TYR A 52 -20.195 12.373 -1.051 1.00 0.00 C ATOM 846 CD1 TYR A 52 -20.199 13.659 -1.606 1.00 0.00 C ATOM 847 CD2 TYR A 52 -21.337 11.968 -0.346 1.00 0.00 C ATOM 848 CE1 TYR A 52 -21.297 14.494 -1.476 1.00 0.00 C ATOM 849 CE2 TYR A 52 -22.429 12.799 -0.218 1.00 0.00 C ATOM 850 CZ TYR A 52 -22.402 14.060 -0.775 1.00 0.00 C ATOM 851 OH TYR A 52 -23.500 14.887 -0.639 1.00 0.00 O ATOM 0 H TYR A 52 -16.965 10.056 -1.038 1.00 0.00 H new ATOM 0 HA TYR A 52 -17.339 12.861 -1.016 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.778 11.296 -2.254 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -19.233 10.471 -0.776 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -19.330 14.006 -2.145 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -21.362 10.987 0.105 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -21.287 15.478 -1.921 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -23.304 12.463 0.318 1.00 0.00 H new ATOM 0 HH TYR A 52 -23.442 15.370 0.212 1.00 0.00 H new ATOM 861 N HIS A 53 -18.242 11.330 1.788 1.00 0.00 N ATOM 862 CA HIS A 53 -18.660 11.463 3.205 1.00 0.00 C ATOM 863 C HIS A 53 -17.637 12.266 4.031 1.00 0.00 C ATOM 864 O HIS A 53 -17.984 13.225 4.733 1.00 0.00 O ATOM 865 CB HIS A 53 -18.857 10.045 3.815 1.00 0.00 C ATOM 866 CG HIS A 53 -19.227 10.014 5.271 1.00 0.00 C ATOM 867 ND1 HIS A 53 -18.296 10.109 6.278 1.00 0.00 N ATOM 868 CD2 HIS A 53 -20.424 9.886 5.881 1.00 0.00 C ATOM 869 CE1 HIS A 53 -18.900 10.037 7.439 1.00 0.00 C ATOM 870 NE2 HIS A 53 -20.187 9.894 7.226 1.00 0.00 N ATOM 0 H HIS A 53 -18.185 10.358 1.483 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.600 12.014 3.236 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -19.633 9.530 3.249 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -17.935 9.479 3.680 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -21.386 9.795 5.398 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -18.421 10.087 8.405 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -20.899 9.803 7.951 1.00 0.00 H new ATOM 879 N LEU A 54 -16.374 11.859 3.914 1.00 0.00 N ATOM 880 CA LEU A 54 -15.269 12.426 4.694 1.00 0.00 C ATOM 881 C LEU A 54 -14.822 13.790 4.146 1.00 0.00 C ATOM 882 O LEU A 54 -14.344 14.617 4.909 1.00 0.00 O ATOM 883 CB LEU A 54 -14.076 11.429 4.764 1.00 0.00 C ATOM 884 CG LEU A 54 -14.206 10.247 5.784 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.514 10.750 7.205 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.204 9.167 5.326 1.00 0.00 C ATOM 0 H LEU A 54 -16.084 11.122 3.272 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.634 12.593 5.707 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -13.927 11.006 3.770 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -13.176 11.992 5.009 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.230 9.762 5.816 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.596 9.900 7.882 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.710 11.405 7.541 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -15.454 11.302 7.200 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.251 8.375 6.073 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.192 9.612 5.206 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -14.876 8.749 4.374 1.00 0.00 H new ATOM 898 N LYS A 55 -14.983 14.027 2.838 1.00 0.00 N ATOM 899 CA LYS A 55 -14.636 15.328 2.219 1.00 0.00 C ATOM 900 C LYS A 55 -15.649 16.427 2.590 1.00 0.00 C ATOM 901 O LYS A 55 -15.303 17.611 2.585 1.00 0.00 O ATOM 902 CB LYS A 55 -14.502 15.161 0.678 1.00 0.00 C ATOM 903 CG LYS A 55 -13.045 14.897 0.191 1.00 0.00 C ATOM 904 CD LYS A 55 -12.938 14.285 -1.235 1.00 0.00 C ATOM 905 CE LYS A 55 -14.086 14.696 -2.172 1.00 0.00 C ATOM 906 NZ LYS A 55 -13.797 14.384 -3.587 1.00 0.00 N ATOM 0 H LYS A 55 -15.351 13.339 2.181 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.674 15.652 2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -15.136 14.335 0.356 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.879 16.061 0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.494 15.837 0.211 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.556 14.226 0.897 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.991 14.588 -1.681 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.919 13.198 -1.154 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -15.000 14.184 -1.869 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -14.270 15.765 -2.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.293 15.062 -4.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.773 14.450 -3.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.122 13.420 -3.803 1.00 0.00 H new ATOM 920 N MET A 56 -16.896 16.028 2.904 1.00 0.00 N ATOM 921 CA MET A 56 -17.933 16.976 3.372 1.00 0.00 C ATOM 922 C MET A 56 -17.544 17.612 4.726 1.00 0.00 C ATOM 923 O MET A 56 -17.799 18.798 4.946 1.00 0.00 O ATOM 924 CB MET A 56 -19.328 16.297 3.478 1.00 0.00 C ATOM 925 CG MET A 56 -19.959 15.901 2.127 1.00 0.00 C ATOM 926 SD MET A 56 -21.686 15.377 2.283 1.00 0.00 S ATOM 927 CE MET A 56 -21.558 13.963 3.382 1.00 0.00 C ATOM 0 H MET A 56 -17.212 15.060 2.843 1.00 0.00 H new ATOM 0 HA MET A 56 -17.998 17.767 2.625 1.00 0.00 H new ATOM 0 HB2 MET A 56 -19.236 15.404 4.096 1.00 0.00 H new ATOM 0 HB3 MET A 56 -20.008 16.974 3.996 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.902 16.748 1.443 1.00 0.00 H new ATOM 0 HG3 MET A 56 -19.378 15.093 1.683 1.00 0.00 H new ATOM 0 HE1 MET A 56 -21.892 13.066 2.861 1.00 0.00 H new ATOM 0 HE2 MET A 56 -20.521 13.837 3.693 1.00 0.00 H new ATOM 0 HE3 MET A 56 -22.183 14.127 4.260 1.00 0.00 H new