USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=8 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 79:sc= 0.805 USER MOD Set 1.2: A 53 HIS :FLIP no HD1:sc= -0.153 F(o=-0.35,f=0.65) USER MOD Single : A 7 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.328 X(o=-0.33,f=-0.11) USER MOD Single : A 18 GLN : amide:sc= -0.115 X(o=-0.11,f=-0.11) USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= -0.0106 (180deg=-0.176) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 27 GLN : amide:sc= -0.0614 X(o=-0.061,f=-0.33) USER MOD Single : A 30 GLN : amide:sc= -0.239 X(o=-0.24,f=-0.47) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 171:sc= -0.0208 (180deg=-0.149) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.451 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl -130:sc= -1.37 (180deg=-2.66!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.817 1.593 -1.599 1.00 0.00 N ATOM 76 CA ARG A 5 -8.686 1.904 -0.444 1.00 0.00 C ATOM 77 C ARG A 5 -7.884 2.592 0.679 1.00 0.00 C ATOM 78 O ARG A 5 -8.248 3.676 1.114 1.00 0.00 O ATOM 79 CB ARG A 5 -9.359 0.615 0.100 1.00 0.00 C ATOM 80 CG ARG A 5 -10.249 -0.147 -0.912 1.00 0.00 C ATOM 81 CD ARG A 5 -11.519 0.623 -1.364 1.00 0.00 C ATOM 82 NE ARG A 5 -11.248 1.722 -2.320 1.00 0.00 N ATOM 83 CZ ARG A 5 -11.072 1.578 -3.646 1.00 0.00 C ATOM 84 NH1 ARG A 5 -10.930 0.383 -4.194 1.00 0.00 N ATOM 85 NH2 ARG A 5 -10.988 2.642 -4.420 1.00 0.00 N ATOM 0 HA ARG A 5 -9.462 2.588 -0.786 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.580 -0.060 0.453 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.967 0.880 0.965 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.652 -0.386 -1.792 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.554 -1.094 -0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.214 -0.080 -1.822 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.015 1.034 -0.485 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.190 2.667 -1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.953 -0.452 -3.609 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.798 0.296 -5.202 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.056 3.575 -4.014 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.855 2.532 -5.425 1.00 0.00 H new ATOM 99 N LEU A 6 -6.754 1.965 1.077 1.00 0.00 N ATOM 100 CA LEU A 6 -5.886 2.459 2.176 1.00 0.00 C ATOM 101 C LEU A 6 -5.339 3.869 1.844 1.00 0.00 C ATOM 102 O LEU A 6 -5.264 4.723 2.728 1.00 0.00 O ATOM 103 CB LEU A 6 -4.732 1.431 2.443 1.00 0.00 C ATOM 104 CG LEU A 6 -3.863 1.570 3.755 1.00 0.00 C ATOM 105 CD1 LEU A 6 -2.798 2.684 3.672 1.00 0.00 C ATOM 106 CD2 LEU A 6 -4.760 1.745 4.998 1.00 0.00 C ATOM 0 H LEU A 6 -6.416 1.104 0.648 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.474 2.549 3.090 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.175 0.435 2.447 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.051 1.474 1.593 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.311 0.635 3.853 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.239 2.723 4.607 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.115 2.474 2.849 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.287 3.643 3.502 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.136 1.838 5.887 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.367 2.643 4.885 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.412 0.877 5.102 1.00 0.00 H new ATOM 118 N ASN A 7 -5.003 4.100 0.566 1.00 0.00 N ATOM 119 CA ASN A 7 -4.424 5.381 0.102 1.00 0.00 C ATOM 120 C ASN A 7 -5.446 6.528 0.264 1.00 0.00 C ATOM 121 O ASN A 7 -5.221 7.481 1.029 1.00 0.00 O ATOM 122 CB ASN A 7 -3.964 5.272 -1.387 1.00 0.00 C ATOM 123 CG ASN A 7 -2.709 4.409 -1.617 1.00 0.00 C ATOM 124 OD1 ASN A 7 -2.512 3.356 -0.830 1.00 0.00 O flip ATOM 125 ND2 ASN A 7 -1.923 4.684 -2.520 1.00 0.00 N flip ATOM 0 H ASN A 7 -5.122 3.411 -0.176 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.552 5.603 0.717 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.783 4.860 -1.976 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.772 6.275 -1.767 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.092 5.496 -3.113 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.102 4.100 -2.677 1.00 0.00 H new ATOM 132 N GLU A 8 -6.592 6.378 -0.421 1.00 0.00 N ATOM 133 CA GLU A 8 -7.636 7.421 -0.503 1.00 0.00 C ATOM 134 C GLU A 8 -8.286 7.705 0.858 1.00 0.00 C ATOM 135 O GLU A 8 -8.626 8.847 1.146 1.00 0.00 O ATOM 136 CB GLU A 8 -8.694 7.020 -1.548 1.00 0.00 C ATOM 137 CG GLU A 8 -9.379 5.670 -1.270 1.00 0.00 C ATOM 138 CD GLU A 8 -10.127 5.098 -2.476 1.00 0.00 C ATOM 139 OE1 GLU A 8 -9.519 4.978 -3.566 1.00 0.00 O ATOM 140 OE2 GLU A 8 -11.307 4.732 -2.342 1.00 0.00 O ATOM 0 H GLU A 8 -6.824 5.529 -0.936 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.156 8.348 -0.816 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.456 7.798 -1.594 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.221 6.979 -2.529 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.626 4.951 -0.946 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.080 5.792 -0.444 1.00 0.00 H new ATOM 147 N VAL A 9 -8.440 6.677 1.708 1.00 0.00 N ATOM 148 CA VAL A 9 -8.976 6.891 3.064 1.00 0.00 C ATOM 149 C VAL A 9 -7.950 7.688 3.909 1.00 0.00 C ATOM 150 O VAL A 9 -8.323 8.609 4.605 1.00 0.00 O ATOM 151 CB VAL A 9 -9.435 5.565 3.788 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.521 4.814 2.971 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.237 4.655 4.142 1.00 0.00 C ATOM 0 H VAL A 9 -8.207 5.709 1.488 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.890 7.476 2.960 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.893 5.856 4.733 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.812 3.907 3.500 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.392 5.457 2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.122 4.550 1.992 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.598 3.754 4.638 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.708 4.379 3.230 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.559 5.189 4.808 1.00 0.00 H new ATOM 163 N ILE A 10 -6.648 7.390 3.783 1.00 0.00 N ATOM 164 CA ILE A 10 -5.592 8.173 4.472 1.00 0.00 C ATOM 165 C ILE A 10 -5.466 9.609 3.864 1.00 0.00 C ATOM 166 O ILE A 10 -4.873 10.493 4.471 1.00 0.00 O ATOM 167 CB ILE A 10 -4.220 7.371 4.493 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.362 6.087 5.382 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.000 8.212 4.958 1.00 0.00 C ATOM 170 CD1 ILE A 10 -4.693 6.346 6.855 1.00 0.00 C ATOM 0 H ILE A 10 -6.295 6.619 3.216 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.880 8.315 5.514 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.016 7.095 3.458 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.142 5.455 4.957 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.431 5.523 5.329 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.104 7.592 4.944 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.865 9.060 4.286 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.174 8.576 5.971 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.770 5.396 7.383 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.904 6.948 7.305 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.641 6.879 6.927 1.00 0.00 H new ATOM 182 N GLU A 11 -6.089 9.857 2.699 1.00 0.00 N ATOM 183 CA GLU A 11 -6.164 11.219 2.126 1.00 0.00 C ATOM 184 C GLU A 11 -7.187 12.098 2.881 1.00 0.00 C ATOM 185 O GLU A 11 -6.821 13.125 3.454 1.00 0.00 O ATOM 186 CB GLU A 11 -6.510 11.165 0.619 1.00 0.00 C ATOM 187 CG GLU A 11 -5.440 10.490 -0.251 1.00 0.00 C ATOM 188 CD GLU A 11 -4.090 11.228 -0.220 1.00 0.00 C ATOM 189 OE1 GLU A 11 -3.929 12.215 -0.975 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.185 10.835 0.563 1.00 0.00 O ATOM 0 H GLU A 11 -6.546 9.140 2.136 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.181 11.675 2.242 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.453 10.632 0.493 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.667 12.181 0.258 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.296 9.465 0.090 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.796 10.437 -1.280 1.00 0.00 H new ATOM 197 N LEU A 12 -8.475 11.682 2.893 1.00 0.00 N ATOM 198 CA LEU A 12 -9.563 12.488 3.517 1.00 0.00 C ATOM 199 C LEU A 12 -9.861 12.059 4.984 1.00 0.00 C ATOM 200 O LEU A 12 -9.985 12.898 5.883 1.00 0.00 O ATOM 201 CB LEU A 12 -10.881 12.555 2.621 1.00 0.00 C ATOM 202 CG LEU A 12 -11.316 11.342 1.715 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.462 11.249 0.440 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.347 10.009 2.485 1.00 0.00 C ATOM 0 H LEU A 12 -8.789 10.802 2.483 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.183 13.509 3.567 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.713 12.764 3.294 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.776 13.420 1.966 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.342 11.539 1.404 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.793 10.400 -0.158 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.572 12.166 -0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.415 11.115 0.712 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.653 9.207 1.813 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.354 9.793 2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.056 10.082 3.310 1.00 0.00 H new ATOM 216 N LEU A 13 -9.913 10.754 5.222 1.00 0.00 N ATOM 217 CA LEU A 13 -10.302 10.150 6.522 1.00 0.00 C ATOM 218 C LEU A 13 -9.155 10.172 7.554 1.00 0.00 C ATOM 219 O LEU A 13 -9.397 9.836 8.716 1.00 0.00 O ATOM 220 CB LEU A 13 -10.866 8.701 6.233 1.00 0.00 C ATOM 221 CG LEU A 13 -10.686 7.553 7.288 1.00 0.00 C ATOM 222 CD1 LEU A 13 -11.783 6.485 7.142 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.284 6.895 7.186 1.00 0.00 C ATOM 0 H LEU A 13 -9.684 10.059 4.512 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.084 10.747 6.991 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.935 8.803 6.047 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.412 8.358 5.303 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.775 8.011 8.273 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.631 5.703 7.886 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.760 6.944 7.292 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.736 6.049 6.144 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.198 6.105 7.932 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.153 6.470 6.191 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.515 7.647 7.363 1.00 0.00 H new ATOM 235 N GLN A 14 -7.945 10.642 7.135 1.00 0.00 N ATOM 236 CA GLN A 14 -6.692 10.573 7.940 1.00 0.00 C ATOM 237 C GLN A 14 -6.942 10.886 9.456 1.00 0.00 C ATOM 238 O GLN A 14 -6.729 9.993 10.272 1.00 0.00 O ATOM 239 CB GLN A 14 -5.577 11.509 7.345 1.00 0.00 C ATOM 240 CG GLN A 14 -4.107 11.013 7.488 1.00 0.00 C ATOM 241 CD GLN A 14 -3.722 10.526 8.889 1.00 0.00 C ATOM 242 OE1 GLN A 14 -3.317 11.309 9.741 1.00 0.00 O ATOM 243 NE2 GLN A 14 -3.846 9.224 9.134 1.00 0.00 N ATOM 0 H GLN A 14 -7.812 11.081 6.224 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.336 9.544 7.881 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.786 11.658 6.286 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.657 12.484 7.826 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.943 10.201 6.779 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.436 11.824 7.204 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.186 8.598 8.404 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.601 8.852 10.052 1.00 0.00 H new ATOM 252 N PRO A 15 -7.484 12.109 9.851 1.00 0.00 N ATOM 253 CA PRO A 15 -7.683 12.447 11.286 1.00 0.00 C ATOM 254 C PRO A 15 -8.782 11.584 11.948 1.00 0.00 C ATOM 255 O PRO A 15 -8.658 11.209 13.118 1.00 0.00 O ATOM 256 CB PRO A 15 -8.060 13.954 11.258 1.00 0.00 C ATOM 257 CG PRO A 15 -8.700 14.146 9.914 1.00 0.00 C ATOM 258 CD PRO A 15 -7.948 13.237 8.971 1.00 0.00 C ATOM 0 HA PRO A 15 -6.795 12.247 11.886 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.746 14.208 12.066 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.181 14.587 11.375 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.759 13.890 9.944 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.633 15.185 9.593 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.589 12.878 8.166 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.108 13.752 8.505 1.00 0.00 H new ATOM 266 N ALA A 16 -9.821 11.240 11.160 1.00 0.00 N ATOM 267 CA ALA A 16 -11.007 10.510 11.648 1.00 0.00 C ATOM 268 C ALA A 16 -10.635 9.105 12.164 1.00 0.00 C ATOM 269 O ALA A 16 -11.038 8.718 13.268 1.00 0.00 O ATOM 270 CB ALA A 16 -12.063 10.418 10.531 1.00 0.00 C ATOM 0 H ALA A 16 -9.860 11.462 10.165 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.425 11.064 12.488 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.935 9.878 10.899 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.359 11.422 10.227 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.643 9.889 9.676 1.00 0.00 H new ATOM 276 N TRP A 17 -9.859 8.347 11.358 1.00 0.00 N ATOM 277 CA TRP A 17 -9.397 6.983 11.749 1.00 0.00 C ATOM 278 C TRP A 17 -8.338 7.041 12.869 1.00 0.00 C ATOM 279 O TRP A 17 -8.117 6.056 13.565 1.00 0.00 O ATOM 280 CB TRP A 17 -8.854 6.233 10.507 1.00 0.00 C ATOM 281 CG TRP A 17 -8.704 4.728 10.624 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.219 3.896 11.581 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.019 3.874 9.697 1.00 0.00 C ATOM 284 NE1 TRP A 17 -8.866 2.597 11.324 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.131 2.557 10.173 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.297 4.108 8.528 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -7.560 1.476 9.507 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -6.746 3.037 7.859 1.00 0.00 C ATOM 289 CH2 TRP A 17 -6.872 1.734 8.355 1.00 0.00 C ATOM 0 H TRP A 17 -9.538 8.648 10.438 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.251 6.434 12.145 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.517 6.443 9.667 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -7.879 6.652 10.257 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -9.819 4.218 12.420 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.112 1.791 11.899 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.171 5.113 8.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -7.657 0.470 9.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.208 3.205 6.938 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.416 0.916 7.816 1.00 0.00 H new ATOM 300 N GLN A 18 -7.677 8.200 13.041 1.00 0.00 N ATOM 301 CA GLN A 18 -6.741 8.394 14.176 1.00 0.00 C ATOM 302 C GLN A 18 -7.512 8.605 15.492 1.00 0.00 C ATOM 303 O GLN A 18 -6.976 8.350 16.575 1.00 0.00 O ATOM 304 CB GLN A 18 -5.748 9.561 13.918 1.00 0.00 C ATOM 305 CG GLN A 18 -4.849 9.383 12.680 1.00 0.00 C ATOM 306 CD GLN A 18 -4.150 8.021 12.591 1.00 0.00 C ATOM 307 OE1 GLN A 18 -3.056 7.831 13.114 1.00 0.00 O ATOM 308 NE2 GLN A 18 -4.778 7.070 11.914 1.00 0.00 N ATOM 0 H GLN A 18 -7.767 9.007 12.423 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.149 7.483 14.268 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.316 10.485 13.807 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.113 9.680 14.796 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.454 9.526 11.784 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.091 10.166 12.681 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.687 7.260 11.491 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.353 6.148 11.816 1.00 0.00 H new ATOM 317 N LYS A 19 -8.778 9.061 15.388 1.00 0.00 N ATOM 318 CA LYS A 19 -9.674 9.207 16.560 1.00 0.00 C ATOM 319 C LYS A 19 -10.158 7.832 17.072 1.00 0.00 C ATOM 320 O LYS A 19 -10.585 7.716 18.229 1.00 0.00 O ATOM 321 CB LYS A 19 -10.901 10.106 16.241 1.00 0.00 C ATOM 322 CG LYS A 19 -10.568 11.482 15.628 1.00 0.00 C ATOM 323 CD LYS A 19 -9.457 12.241 16.394 1.00 0.00 C ATOM 324 CE LYS A 19 -9.244 13.667 15.864 1.00 0.00 C ATOM 325 NZ LYS A 19 -10.449 14.522 16.065 1.00 0.00 N ATOM 0 H LYS A 19 -9.206 9.336 14.504 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.088 9.689 17.342 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.555 9.569 15.554 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.465 10.263 17.161 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.257 11.345 14.592 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.471 12.093 15.612 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.715 12.285 17.452 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.523 11.685 16.317 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.390 14.118 16.370 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.001 13.627 14.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.203 15.516 15.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.198 14.226 15.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.787 14.420 17.043 1.00 0.00 H new ATOM 339 N GLU A 20 -10.093 6.796 16.202 1.00 0.00 N ATOM 340 CA GLU A 20 -10.490 5.418 16.547 1.00 0.00 C ATOM 341 C GLU A 20 -9.865 4.418 15.543 1.00 0.00 C ATOM 342 O GLU A 20 -10.502 4.039 14.554 1.00 0.00 O ATOM 343 CB GLU A 20 -12.043 5.295 16.603 1.00 0.00 C ATOM 344 CG GLU A 20 -12.590 3.897 16.965 1.00 0.00 C ATOM 345 CD GLU A 20 -14.133 3.849 17.022 1.00 0.00 C ATOM 346 OE1 GLU A 20 -14.791 4.205 16.014 1.00 0.00 O ATOM 347 OE2 GLU A 20 -14.691 3.472 18.076 1.00 0.00 O ATOM 0 H GLU A 20 -9.763 6.897 15.242 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.111 5.172 17.539 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.420 6.013 17.332 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.447 5.583 15.633 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.236 3.173 16.231 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.187 3.594 17.931 1.00 0.00 H new ATOM 354 N PRO A 21 -8.560 4.022 15.746 1.00 0.00 N ATOM 355 CA PRO A 21 -7.876 3.003 14.912 1.00 0.00 C ATOM 356 C PRO A 21 -8.044 1.567 15.462 1.00 0.00 C ATOM 357 O PRO A 21 -7.289 0.653 15.106 1.00 0.00 O ATOM 358 CB PRO A 21 -6.413 3.497 14.971 1.00 0.00 C ATOM 359 CG PRO A 21 -6.257 4.052 16.359 1.00 0.00 C ATOM 360 CD PRO A 21 -7.630 4.570 16.777 1.00 0.00 C ATOM 0 HA PRO A 21 -8.275 2.920 13.901 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.712 2.683 14.788 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.221 4.259 14.215 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.907 3.282 17.047 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.519 4.854 16.375 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.897 4.227 17.776 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.655 5.660 16.797 1.00 0.00 H new ATOM 368 N ASP A 22 -9.058 1.399 16.323 1.00 0.00 N ATOM 369 CA ASP A 22 -9.406 0.115 16.959 1.00 0.00 C ATOM 370 C ASP A 22 -10.110 -0.794 15.952 1.00 0.00 C ATOM 371 O ASP A 22 -9.924 -2.013 15.947 1.00 0.00 O ATOM 372 CB ASP A 22 -10.327 0.380 18.173 1.00 0.00 C ATOM 373 CG ASP A 22 -9.713 1.395 19.158 1.00 0.00 C ATOM 374 OD1 ASP A 22 -9.757 2.619 18.883 1.00 0.00 O ATOM 375 OD2 ASP A 22 -9.170 0.987 20.208 1.00 0.00 O ATOM 0 H ASP A 22 -9.672 2.164 16.604 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.496 -0.381 17.298 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.289 0.753 17.822 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.519 -0.558 18.693 1.00 0.00 H new ATOM 380 N PHE A 23 -10.940 -0.169 15.099 1.00 0.00 N ATOM 381 CA PHE A 23 -11.620 -0.849 13.989 1.00 0.00 C ATOM 382 C PHE A 23 -10.699 -0.911 12.765 1.00 0.00 C ATOM 383 O PHE A 23 -9.871 -0.015 12.556 1.00 0.00 O ATOM 384 CB PHE A 23 -12.947 -0.127 13.655 1.00 0.00 C ATOM 385 CG PHE A 23 -14.028 -0.311 14.720 1.00 0.00 C ATOM 386 CD1 PHE A 23 -14.081 0.511 15.843 1.00 0.00 C ATOM 387 CD2 PHE A 23 -14.976 -1.331 14.611 1.00 0.00 C ATOM 388 CE1 PHE A 23 -15.047 0.327 16.815 1.00 0.00 C ATOM 389 CE2 PHE A 23 -15.939 -1.514 15.588 1.00 0.00 C ATOM 390 CZ PHE A 23 -15.975 -0.685 16.688 1.00 0.00 C ATOM 0 H PHE A 23 -11.157 0.826 15.162 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.857 -1.871 14.286 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -12.750 0.938 13.529 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -13.322 -0.497 12.701 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -13.357 1.304 15.956 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.957 -1.986 13.752 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -15.075 0.978 17.676 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -16.664 -2.308 15.488 1.00 0.00 H new ATOM 0 HZ PHE A 23 -16.728 -0.827 17.449 1.00 0.00 H new ATOM 400 N ASN A 24 -10.853 -1.983 11.967 1.00 0.00 N ATOM 401 CA ASN A 24 -10.043 -2.246 10.750 1.00 0.00 C ATOM 402 C ASN A 24 -10.347 -1.228 9.620 1.00 0.00 C ATOM 403 O ASN A 24 -11.030 -0.223 9.855 1.00 0.00 O ATOM 404 CB ASN A 24 -10.316 -3.695 10.256 1.00 0.00 C ATOM 405 CG ASN A 24 -9.996 -4.779 11.285 1.00 0.00 C ATOM 406 OD1 ASN A 24 -9.117 -4.618 12.133 1.00 0.00 O ATOM 407 ND2 ASN A 24 -10.712 -5.894 11.213 1.00 0.00 N ATOM 0 H ASN A 24 -11.551 -2.704 12.146 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.991 -2.133 11.010 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.365 -3.778 9.972 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.727 -3.878 9.357 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.542 -6.653 11.873 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.432 -5.992 10.497 1.00 0.00 H new ATOM 414 N LEU A 25 -9.835 -1.497 8.391 1.00 0.00 N ATOM 415 CA LEU A 25 -10.032 -0.601 7.232 1.00 0.00 C ATOM 416 C LEU A 25 -11.539 -0.468 6.936 1.00 0.00 C ATOM 417 O LEU A 25 -12.116 0.592 7.141 1.00 0.00 O ATOM 418 CB LEU A 25 -9.234 -1.155 6.002 1.00 0.00 C ATOM 419 CG LEU A 25 -9.046 -0.228 4.741 1.00 0.00 C ATOM 420 CD1 LEU A 25 -10.308 -0.116 3.861 1.00 0.00 C ATOM 421 CD2 LEU A 25 -8.531 1.161 5.148 1.00 0.00 C ATOM 0 H LEU A 25 -9.283 -2.329 8.182 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.649 0.396 7.452 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.242 -1.440 6.353 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.730 -2.067 5.670 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.292 -0.715 4.122 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.103 0.537 3.013 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.587 -1.105 3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.126 0.299 4.450 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.410 1.779 4.259 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.247 1.631 5.823 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.570 1.059 5.652 1.00 0.00 H new ATOM 433 N LEU A 26 -12.184 -1.593 6.591 1.00 0.00 N ATOM 434 CA LEU A 26 -13.613 -1.598 6.208 1.00 0.00 C ATOM 435 C LEU A 26 -14.517 -1.486 7.460 1.00 0.00 C ATOM 436 O LEU A 26 -15.668 -1.059 7.351 1.00 0.00 O ATOM 437 CB LEU A 26 -13.984 -2.855 5.336 1.00 0.00 C ATOM 438 CG LEU A 26 -14.598 -2.570 3.922 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.869 -1.704 4.011 1.00 0.00 C ATOM 440 CD2 LEU A 26 -13.557 -1.942 2.974 1.00 0.00 C ATOM 0 H LEU A 26 -11.743 -2.513 6.568 1.00 0.00 H new ATOM 0 HA LEU A 26 -13.791 -0.721 5.585 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.084 -3.455 5.202 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.692 -3.464 5.899 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.893 -3.531 3.501 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -16.262 -1.530 3.009 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.619 -2.219 4.611 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.626 -0.749 4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.015 -1.757 2.002 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.204 -1.000 3.394 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.715 -2.624 2.855 1.00 0.00 H new ATOM 452 N GLN A 27 -13.988 -1.882 8.632 1.00 0.00 N ATOM 453 CA GLN A 27 -14.741 -1.836 9.902 1.00 0.00 C ATOM 454 C GLN A 27 -14.881 -0.403 10.454 1.00 0.00 C ATOM 455 O GLN A 27 -15.885 -0.077 11.104 1.00 0.00 O ATOM 456 CB GLN A 27 -14.105 -2.768 10.955 1.00 0.00 C ATOM 457 CG GLN A 27 -14.129 -4.267 10.586 1.00 0.00 C ATOM 458 CD GLN A 27 -15.537 -4.844 10.374 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.521 -4.378 10.945 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.633 -5.896 9.581 1.00 0.00 N ATOM 0 H GLN A 27 -13.037 -2.239 8.727 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.748 -2.192 9.683 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.071 -2.463 11.113 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.626 -2.632 11.903 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.548 -4.414 9.676 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.633 -4.831 11.376 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.801 -6.264 9.119 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.539 -6.341 9.431 1.00 0.00 H new ATOM 469 N PHE A 28 -13.878 0.461 10.216 1.00 0.00 N ATOM 470 CA PHE A 28 -13.999 1.892 10.568 1.00 0.00 C ATOM 471 C PHE A 28 -14.834 2.608 9.498 1.00 0.00 C ATOM 472 O PHE A 28 -15.571 3.564 9.786 1.00 0.00 O ATOM 473 CB PHE A 28 -12.622 2.576 10.730 1.00 0.00 C ATOM 474 CG PHE A 28 -12.764 4.015 11.228 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.011 4.270 12.574 1.00 0.00 C ATOM 476 CD2 PHE A 28 -12.723 5.101 10.350 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.209 5.559 13.027 1.00 0.00 C ATOM 478 CE2 PHE A 28 -12.915 6.388 10.806 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.162 6.614 12.144 1.00 0.00 C ATOM 0 H PHE A 28 -12.988 0.202 9.789 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.498 1.960 11.535 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.012 2.006 11.431 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.098 2.571 9.774 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -13.048 3.448 13.274 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -12.538 4.930 9.300 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.401 5.740 14.074 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -12.872 7.218 10.116 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.319 7.622 12.500 1.00 0.00 H new ATOM 489 N LEU A 29 -14.685 2.141 8.255 1.00 0.00 N ATOM 490 CA LEU A 29 -15.474 2.622 7.115 1.00 0.00 C ATOM 491 C LEU A 29 -16.977 2.373 7.344 1.00 0.00 C ATOM 492 O LEU A 29 -17.801 3.224 7.010 1.00 0.00 O ATOM 493 CB LEU A 29 -14.967 1.965 5.797 1.00 0.00 C ATOM 494 CG LEU A 29 -13.912 2.777 4.980 1.00 0.00 C ATOM 495 CD1 LEU A 29 -12.723 3.266 5.831 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.455 1.966 3.748 1.00 0.00 C ATOM 0 H LEU A 29 -14.011 1.416 8.009 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.341 3.700 7.021 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -14.536 0.994 6.042 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -15.828 1.779 5.155 1.00 0.00 H new ATOM 0 HG LEU A 29 -14.402 3.687 4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.029 3.822 5.201 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.088 3.913 6.628 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.210 2.408 6.266 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.720 2.542 3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.008 1.028 4.076 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.315 1.756 3.112 1.00 0.00 H new ATOM 508 N GLN A 30 -17.320 1.209 7.944 1.00 0.00 N ATOM 509 CA GLN A 30 -18.712 0.861 8.242 1.00 0.00 C ATOM 510 C GLN A 30 -19.224 1.643 9.455 1.00 0.00 C ATOM 511 O GLN A 30 -20.408 1.901 9.542 1.00 0.00 O ATOM 512 CB GLN A 30 -18.884 -0.669 8.409 1.00 0.00 C ATOM 513 CG GLN A 30 -18.415 -1.341 9.723 1.00 0.00 C ATOM 514 CD GLN A 30 -19.462 -1.364 10.855 1.00 0.00 C ATOM 515 OE1 GLN A 30 -20.395 -2.151 10.807 1.00 0.00 O ATOM 516 NE2 GLN A 30 -19.243 -0.609 11.924 1.00 0.00 N ATOM 0 H GLN A 30 -16.644 0.500 8.228 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.328 1.154 7.392 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -19.943 -0.896 8.284 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.355 -1.151 7.587 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.118 -2.366 9.503 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -17.526 -0.822 10.081 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -18.456 0.040 11.937 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -19.861 -0.678 12.732 1.00 0.00 H new ATOM 525 N LYS A 31 -18.329 2.009 10.397 1.00 0.00 N ATOM 526 CA LYS A 31 -18.683 2.919 11.521 1.00 0.00 C ATOM 527 C LYS A 31 -19.260 4.243 10.977 1.00 0.00 C ATOM 528 O LYS A 31 -20.405 4.629 11.289 1.00 0.00 O ATOM 529 CB LYS A 31 -17.436 3.187 12.418 1.00 0.00 C ATOM 530 CG LYS A 31 -17.049 2.018 13.358 1.00 0.00 C ATOM 531 CD LYS A 31 -18.082 1.786 14.488 1.00 0.00 C ATOM 532 CE LYS A 31 -18.214 3.009 15.417 1.00 0.00 C ATOM 533 NZ LYS A 31 -19.278 2.833 16.432 1.00 0.00 N ATOM 0 H LYS A 31 -17.359 1.693 10.407 1.00 0.00 H new ATOM 0 HA LYS A 31 -19.446 2.438 12.133 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.586 3.415 11.775 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.625 4.074 13.023 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -16.949 1.105 12.771 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.074 2.222 13.800 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -19.053 1.559 14.049 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.787 0.916 15.075 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -17.262 3.186 15.919 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.428 3.895 14.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -19.329 3.681 17.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -20.192 2.691 15.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.062 2.004 17.021 1.00 0.00 H new ATOM 547 N LEU A 32 -18.475 4.880 10.089 1.00 0.00 N ATOM 548 CA LEU A 32 -18.803 6.200 9.530 1.00 0.00 C ATOM 549 C LEU A 32 -19.922 6.102 8.463 1.00 0.00 C ATOM 550 O LEU A 32 -20.614 7.093 8.199 1.00 0.00 O ATOM 551 CB LEU A 32 -17.504 6.893 8.999 1.00 0.00 C ATOM 552 CG LEU A 32 -16.915 6.418 7.620 1.00 0.00 C ATOM 553 CD1 LEU A 32 -17.504 7.211 6.423 1.00 0.00 C ATOM 554 CD2 LEU A 32 -15.374 6.482 7.614 1.00 0.00 C ATOM 0 H LEU A 32 -17.598 4.493 9.741 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.207 6.832 10.321 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -17.704 7.962 8.924 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -16.728 6.766 9.753 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.214 5.377 7.496 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.066 6.846 5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -18.585 7.075 6.393 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -17.275 8.270 6.540 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.000 6.147 6.647 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.052 7.508 7.792 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -14.980 5.836 8.399 1.00 0.00 H new ATOM 566 N ALA A 33 -20.068 4.911 7.847 1.00 0.00 N ATOM 567 CA ALA A 33 -21.105 4.653 6.820 1.00 0.00 C ATOM 568 C ALA A 33 -22.488 4.463 7.462 1.00 0.00 C ATOM 569 O ALA A 33 -23.472 5.076 7.033 1.00 0.00 O ATOM 570 CB ALA A 33 -20.739 3.413 5.995 1.00 0.00 C ATOM 0 H ALA A 33 -19.476 4.104 8.044 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.149 5.522 6.163 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.509 3.235 5.244 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.781 3.575 5.501 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -20.666 2.547 6.653 1.00 0.00 H new ATOM 576 N LYS A 34 -22.561 3.582 8.476 1.00 0.00 N ATOM 577 CA LYS A 34 -23.821 3.262 9.176 1.00 0.00 C ATOM 578 C LYS A 34 -24.412 4.491 9.895 1.00 0.00 C ATOM 579 O LYS A 34 -25.639 4.643 9.943 1.00 0.00 O ATOM 580 CB LYS A 34 -23.618 2.095 10.175 1.00 0.00 C ATOM 581 CG LYS A 34 -23.243 0.752 9.506 1.00 0.00 C ATOM 582 CD LYS A 34 -23.125 -0.418 10.506 1.00 0.00 C ATOM 583 CE LYS A 34 -24.444 -0.719 11.239 1.00 0.00 C ATOM 584 NZ LYS A 34 -25.551 -0.990 10.292 1.00 0.00 N ATOM 0 H LYS A 34 -21.752 3.073 8.833 1.00 0.00 H new ATOM 0 HA LYS A 34 -24.538 2.951 8.416 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -22.835 2.368 10.882 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -24.534 1.959 10.750 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -23.995 0.505 8.756 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.295 0.868 8.980 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -22.800 -1.312 9.974 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -22.353 -0.185 11.240 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -24.307 -1.579 11.894 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -24.708 0.127 11.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -26.380 -1.336 10.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -25.800 -0.114 9.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -25.251 -1.710 9.604 1.00 0.00 H new ATOM 598 N GLU A 35 -23.545 5.378 10.443 1.00 0.00 N ATOM 599 CA GLU A 35 -24.016 6.634 11.085 1.00 0.00 C ATOM 600 C GLU A 35 -24.565 7.638 10.039 1.00 0.00 C ATOM 601 O GLU A 35 -25.315 8.555 10.380 1.00 0.00 O ATOM 602 CB GLU A 35 -22.898 7.292 11.936 1.00 0.00 C ATOM 603 CG GLU A 35 -21.707 7.843 11.135 1.00 0.00 C ATOM 604 CD GLU A 35 -20.675 8.583 12.002 1.00 0.00 C ATOM 605 OE1 GLU A 35 -19.727 7.945 12.512 1.00 0.00 O ATOM 606 OE2 GLU A 35 -20.809 9.811 12.189 1.00 0.00 O ATOM 0 H GLU A 35 -22.533 5.252 10.455 1.00 0.00 H new ATOM 0 HA GLU A 35 -24.834 6.362 11.753 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -23.335 8.106 12.514 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -22.527 6.557 12.650 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.213 7.019 10.620 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -22.078 8.522 10.367 1.00 0.00 H new ATOM 613 N SER A 36 -24.160 7.463 8.764 1.00 0.00 N ATOM 614 CA SER A 36 -24.723 8.225 7.626 1.00 0.00 C ATOM 615 C SER A 36 -26.106 7.680 7.217 1.00 0.00 C ATOM 616 O SER A 36 -26.900 8.384 6.575 1.00 0.00 O ATOM 617 CB SER A 36 -23.759 8.160 6.423 1.00 0.00 C ATOM 618 OG SER A 36 -22.477 8.645 6.767 1.00 0.00 O ATOM 0 H SER A 36 -23.439 6.795 8.494 1.00 0.00 H new ATOM 0 HA SER A 36 -24.846 9.261 7.941 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.679 7.131 6.073 1.00 0.00 H new ATOM 0 HB3 SER A 36 -24.163 8.747 5.598 1.00 0.00 H new ATOM 0 HG SER A 36 -21.988 7.955 7.261 1.00 0.00 H new ATOM 624 N GLY A 37 -26.380 6.430 7.612 1.00 0.00 N ATOM 625 CA GLY A 37 -27.624 5.745 7.270 1.00 0.00 C ATOM 626 C GLY A 37 -27.468 4.865 6.043 1.00 0.00 C ATOM 627 O GLY A 37 -28.360 4.813 5.187 1.00 0.00 O ATOM 0 H GLY A 37 -25.743 5.869 8.177 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -27.947 5.136 8.114 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.407 6.482 7.091 1.00 0.00 H new ATOM 631 N PHE A 38 -26.310 4.179 5.950 1.00 0.00 N ATOM 632 CA PHE A 38 -26.029 3.237 4.854 1.00 0.00 C ATOM 633 C PHE A 38 -26.872 1.953 5.035 1.00 0.00 C ATOM 634 O PHE A 38 -26.654 1.189 5.982 1.00 0.00 O ATOM 635 CB PHE A 38 -24.509 2.906 4.795 1.00 0.00 C ATOM 636 CG PHE A 38 -24.134 1.873 3.729 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.426 2.100 2.381 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.503 0.674 4.069 1.00 0.00 C ATOM 639 CE1 PHE A 38 -24.103 1.161 1.415 1.00 0.00 C ATOM 640 CE2 PHE A 38 -23.179 -0.257 3.099 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.480 -0.015 1.774 1.00 0.00 C ATOM 0 H PHE A 38 -25.552 4.263 6.627 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.306 3.700 3.907 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -23.955 3.825 4.605 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.190 2.538 5.770 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -24.910 3.020 2.089 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.265 0.471 5.103 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -24.340 1.351 0.379 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.688 -1.177 3.380 1.00 0.00 H new ATOM 0 HZ PHE A 38 -23.228 -0.746 1.020 1.00 0.00 H new ATOM 651 N ASP A 39 -27.848 1.752 4.134 1.00 0.00 N ATOM 652 CA ASP A 39 -28.738 0.577 4.140 1.00 0.00 C ATOM 653 C ASP A 39 -28.122 -0.534 3.278 1.00 0.00 C ATOM 654 O ASP A 39 -28.307 -0.563 2.054 1.00 0.00 O ATOM 655 CB ASP A 39 -30.142 0.972 3.616 1.00 0.00 C ATOM 656 CG ASP A 39 -30.775 2.120 4.423 1.00 0.00 C ATOM 657 OD1 ASP A 39 -31.072 1.922 5.623 1.00 0.00 O ATOM 658 OD2 ASP A 39 -30.957 3.224 3.872 1.00 0.00 O ATOM 0 H ASP A 39 -28.044 2.405 3.375 1.00 0.00 H new ATOM 0 HA ASP A 39 -28.850 0.207 5.159 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -30.065 1.268 2.570 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -30.798 0.102 3.654 1.00 0.00 H new ATOM 663 N GLY A 40 -27.309 -1.376 3.922 1.00 0.00 N ATOM 664 CA GLY A 40 -26.676 -2.530 3.282 1.00 0.00 C ATOM 665 C GLY A 40 -25.447 -2.986 4.050 1.00 0.00 C ATOM 666 O GLY A 40 -24.999 -2.289 4.961 1.00 0.00 O ATOM 0 H GLY A 40 -27.071 -1.274 4.909 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.391 -3.350 3.218 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -26.394 -2.272 2.261 1.00 0.00 H new ATOM 670 N GLU A 41 -24.899 -4.161 3.683 1.00 0.00 N ATOM 671 CA GLU A 41 -23.659 -4.695 4.279 1.00 0.00 C ATOM 672 C GLU A 41 -22.446 -3.864 3.800 1.00 0.00 C ATOM 673 O GLU A 41 -22.449 -3.349 2.677 1.00 0.00 O ATOM 674 CB GLU A 41 -23.461 -6.214 3.946 1.00 0.00 C ATOM 675 CG GLU A 41 -23.255 -6.581 2.444 1.00 0.00 C ATOM 676 CD GLU A 41 -24.552 -6.642 1.618 1.00 0.00 C ATOM 677 OE1 GLU A 41 -24.971 -5.619 1.056 1.00 0.00 O ATOM 678 OE2 GLU A 41 -25.168 -7.723 1.540 1.00 0.00 O ATOM 0 H GLU A 41 -25.302 -4.765 2.967 1.00 0.00 H new ATOM 0 HA GLU A 41 -23.741 -4.613 5.363 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -22.598 -6.575 4.506 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -24.331 -6.759 4.313 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -22.586 -5.848 1.993 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.756 -7.548 2.385 1.00 0.00 H new ATOM 685 N LEU A 42 -21.432 -3.723 4.670 1.00 0.00 N ATOM 686 CA LEU A 42 -20.179 -2.999 4.351 1.00 0.00 C ATOM 687 C LEU A 42 -19.357 -3.669 3.219 1.00 0.00 C ATOM 688 O LEU A 42 -18.470 -3.036 2.643 1.00 0.00 O ATOM 689 CB LEU A 42 -19.293 -2.784 5.606 1.00 0.00 C ATOM 690 CG LEU A 42 -18.911 -4.053 6.456 1.00 0.00 C ATOM 691 CD1 LEU A 42 -17.469 -3.947 7.016 1.00 0.00 C ATOM 692 CD2 LEU A 42 -19.930 -4.287 7.605 1.00 0.00 C ATOM 0 H LEU A 42 -21.453 -4.106 5.615 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.498 -2.024 3.984 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.368 -2.304 5.286 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -19.806 -2.082 6.263 1.00 0.00 H new ATOM 0 HG LEU A 42 -18.948 -4.914 5.789 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.238 -4.839 7.598 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -16.763 -3.860 6.190 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -17.390 -3.067 7.655 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -19.640 -5.170 8.174 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -19.942 -3.418 8.263 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -20.924 -4.437 7.185 1.00 0.00 H new ATOM 704 N ALA A 43 -19.637 -4.946 2.912 1.00 0.00 N ATOM 705 CA ALA A 43 -19.054 -5.638 1.733 1.00 0.00 C ATOM 706 C ALA A 43 -19.518 -4.975 0.411 1.00 0.00 C ATOM 707 O ALA A 43 -18.827 -5.036 -0.612 1.00 0.00 O ATOM 708 CB ALA A 43 -19.428 -7.128 1.764 1.00 0.00 C ATOM 0 H ALA A 43 -20.266 -5.530 3.463 1.00 0.00 H new ATOM 0 HA ALA A 43 -17.969 -5.549 1.779 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -18.998 -7.629 0.897 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.039 -7.582 2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.513 -7.231 1.741 1.00 0.00 H new ATOM 714 N ASP A 44 -20.695 -4.336 0.476 1.00 0.00 N ATOM 715 CA ASP A 44 -21.319 -3.608 -0.647 1.00 0.00 C ATOM 716 C ASP A 44 -20.858 -2.133 -0.680 1.00 0.00 C ATOM 717 O ASP A 44 -20.960 -1.470 -1.721 1.00 0.00 O ATOM 718 CB ASP A 44 -22.856 -3.681 -0.483 1.00 0.00 C ATOM 719 CG ASP A 44 -23.646 -2.994 -1.609 1.00 0.00 C ATOM 720 OD1 ASP A 44 -23.815 -3.606 -2.685 1.00 0.00 O ATOM 721 OD2 ASP A 44 -24.117 -1.846 -1.423 1.00 0.00 O ATOM 0 H ASP A 44 -21.255 -4.308 1.328 1.00 0.00 H new ATOM 0 HA ASP A 44 -21.016 -4.069 -1.587 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -23.155 -4.728 -0.432 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -23.130 -3.225 0.468 1.00 0.00 H new ATOM 726 N LEU A 45 -20.345 -1.647 0.475 1.00 0.00 N ATOM 727 CA LEU A 45 -20.000 -0.225 0.705 1.00 0.00 C ATOM 728 C LEU A 45 -19.046 0.323 -0.380 1.00 0.00 C ATOM 729 O LEU A 45 -17.866 -0.055 -0.429 1.00 0.00 O ATOM 730 CB LEU A 45 -19.369 -0.085 2.112 1.00 0.00 C ATOM 731 CG LEU A 45 -19.014 1.350 2.586 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.248 2.283 2.602 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.302 1.302 3.958 1.00 0.00 C ATOM 0 H LEU A 45 -20.157 -2.240 1.283 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.912 0.368 0.646 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.057 -0.520 2.837 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.459 -0.685 2.136 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.322 1.781 1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.950 3.275 2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.665 2.352 1.597 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -21.000 1.880 3.280 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.059 2.315 4.278 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -18.959 0.837 4.693 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.385 0.719 3.872 1.00 0.00 H new ATOM 745 N THR A 46 -19.591 1.190 -1.255 1.00 0.00 N ATOM 746 CA THR A 46 -18.846 1.787 -2.368 1.00 0.00 C ATOM 747 C THR A 46 -17.868 2.855 -1.847 1.00 0.00 C ATOM 748 O THR A 46 -18.245 3.689 -1.014 1.00 0.00 O ATOM 749 CB THR A 46 -19.813 2.414 -3.429 1.00 0.00 C ATOM 750 OG1 THR A 46 -20.783 3.245 -2.783 1.00 0.00 O ATOM 751 CG2 THR A 46 -20.538 1.343 -4.257 1.00 0.00 C ATOM 0 H THR A 46 -20.564 1.494 -1.205 1.00 0.00 H new ATOM 0 HA THR A 46 -18.280 0.993 -2.854 1.00 0.00 H new ATOM 0 HB THR A 46 -19.201 3.009 -4.107 1.00 0.00 H new ATOM 0 HG1 THR A 46 -21.381 3.633 -3.455 1.00 0.00 H new ATOM 0 HG21 THR A 46 -21.197 1.825 -4.979 1.00 0.00 H new ATOM 0 HG22 THR A 46 -19.805 0.734 -4.786 1.00 0.00 H new ATOM 0 HG23 THR A 46 -21.127 0.709 -3.595 1.00 0.00 H new ATOM 759 N ASP A 47 -16.624 2.813 -2.354 1.00 0.00 N ATOM 760 CA ASP A 47 -15.531 3.740 -1.981 1.00 0.00 C ATOM 761 C ASP A 47 -15.939 5.222 -2.123 1.00 0.00 C ATOM 762 O ASP A 47 -15.459 6.080 -1.377 1.00 0.00 O ATOM 763 CB ASP A 47 -14.292 3.446 -2.853 1.00 0.00 C ATOM 764 CG ASP A 47 -14.580 3.538 -4.364 1.00 0.00 C ATOM 765 OD1 ASP A 47 -15.117 2.563 -4.932 1.00 0.00 O ATOM 766 OD2 ASP A 47 -14.317 4.592 -4.977 1.00 0.00 O ATOM 0 H ASP A 47 -16.340 2.122 -3.048 1.00 0.00 H new ATOM 0 HA ASP A 47 -15.300 3.574 -0.929 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.500 4.149 -2.597 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.920 2.448 -2.620 1.00 0.00 H new ATOM 771 N ASP A 48 -16.839 5.487 -3.087 1.00 0.00 N ATOM 772 CA ASP A 48 -17.403 6.829 -3.345 1.00 0.00 C ATOM 773 C ASP A 48 -18.061 7.425 -2.084 1.00 0.00 C ATOM 774 O ASP A 48 -17.826 8.584 -1.763 1.00 0.00 O ATOM 775 CB ASP A 48 -18.432 6.775 -4.506 1.00 0.00 C ATOM 776 CG ASP A 48 -19.130 8.132 -4.771 1.00 0.00 C ATOM 777 OD1 ASP A 48 -18.496 9.045 -5.347 1.00 0.00 O ATOM 778 OD2 ASP A 48 -20.329 8.284 -4.427 1.00 0.00 O ATOM 0 H ASP A 48 -17.200 4.770 -3.716 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.576 7.479 -3.630 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -17.926 6.451 -5.416 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -19.188 6.024 -4.277 1.00 0.00 H new ATOM 783 N ILE A 49 -18.872 6.605 -1.379 1.00 0.00 N ATOM 784 CA ILE A 49 -19.598 7.028 -0.154 1.00 0.00 C ATOM 785 C ILE A 49 -18.626 7.566 0.920 1.00 0.00 C ATOM 786 O ILE A 49 -18.869 8.623 1.515 1.00 0.00 O ATOM 787 CB ILE A 49 -20.471 5.848 0.448 1.00 0.00 C ATOM 788 CG1 ILE A 49 -21.608 5.445 -0.550 1.00 0.00 C ATOM 789 CG2 ILE A 49 -21.053 6.203 1.847 1.00 0.00 C ATOM 790 CD1 ILE A 49 -22.500 4.285 -0.101 1.00 0.00 C ATOM 0 H ILE A 49 -19.043 5.634 -1.640 1.00 0.00 H new ATOM 0 HA ILE A 49 -20.270 7.834 -0.450 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.812 4.992 0.589 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -22.238 6.317 -0.727 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -21.153 5.182 -1.505 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.643 5.365 2.219 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -20.236 6.407 2.540 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.688 7.085 1.764 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -23.253 4.088 -0.864 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.891 3.393 0.046 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.993 4.546 0.836 1.00 0.00 H new ATOM 802 N LEU A 50 -17.514 6.844 1.123 1.00 0.00 N ATOM 803 CA LEU A 50 -16.519 7.170 2.163 1.00 0.00 C ATOM 804 C LEU A 50 -15.794 8.476 1.822 1.00 0.00 C ATOM 805 O LEU A 50 -15.777 9.423 2.610 1.00 0.00 O ATOM 806 CB LEU A 50 -15.459 6.047 2.322 1.00 0.00 C ATOM 807 CG LEU A 50 -15.963 4.641 2.747 1.00 0.00 C ATOM 808 CD1 LEU A 50 -16.947 4.726 3.917 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.532 3.842 1.569 1.00 0.00 C ATOM 0 H LEU A 50 -17.277 6.018 0.573 1.00 0.00 H new ATOM 0 HA LEU A 50 -17.066 7.274 3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.934 5.943 1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.726 6.378 3.057 1.00 0.00 H new ATOM 0 HG LEU A 50 -15.093 4.086 3.098 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -17.279 3.723 4.187 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -16.456 5.189 4.773 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.808 5.327 3.625 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.870 2.867 1.920 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -17.373 4.383 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.758 3.707 0.813 1.00 0.00 H new ATOM 821 N ILE A 51 -15.209 8.490 0.619 1.00 0.00 N ATOM 822 CA ILE A 51 -14.385 9.598 0.128 1.00 0.00 C ATOM 823 C ILE A 51 -15.213 10.906 0.123 1.00 0.00 C ATOM 824 O ILE A 51 -14.819 11.882 0.751 1.00 0.00 O ATOM 825 CB ILE A 51 -13.747 9.225 -1.278 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.456 8.343 -1.090 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.423 10.461 -2.147 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.624 7.073 -0.264 1.00 0.00 C ATOM 0 H ILE A 51 -15.296 7.723 -0.048 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.543 9.775 0.798 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.505 8.652 -1.812 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.085 8.064 -2.076 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.687 8.957 -0.622 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.990 10.137 -3.093 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.338 11.021 -2.339 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.712 11.099 -1.622 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.670 6.549 -0.204 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.959 7.334 0.740 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.363 6.427 -0.737 1.00 0.00 H new ATOM 840 N TYR A 52 -16.405 10.851 -0.489 1.00 0.00 N ATOM 841 CA TYR A 52 -17.408 11.946 -0.472 1.00 0.00 C ATOM 842 C TYR A 52 -17.726 12.424 0.972 1.00 0.00 C ATOM 843 O TYR A 52 -17.701 13.629 1.248 1.00 0.00 O ATOM 844 CB TYR A 52 -18.705 11.469 -1.178 1.00 0.00 C ATOM 845 CG TYR A 52 -19.853 12.495 -1.219 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.861 13.528 -2.158 1.00 0.00 C ATOM 847 CD2 TYR A 52 -20.924 12.427 -0.318 1.00 0.00 C ATOM 848 CE1 TYR A 52 -20.891 14.445 -2.203 1.00 0.00 C ATOM 849 CE2 TYR A 52 -21.952 13.348 -0.361 1.00 0.00 C ATOM 850 CZ TYR A 52 -21.932 14.352 -1.305 1.00 0.00 C ATOM 851 OH TYR A 52 -22.966 15.264 -1.357 1.00 0.00 O ATOM 0 H TYR A 52 -16.712 10.036 -1.020 1.00 0.00 H new ATOM 0 HA TYR A 52 -16.986 12.797 -1.007 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.458 11.185 -2.201 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -19.062 10.570 -0.675 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -19.046 13.611 -2.862 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -20.946 11.641 0.422 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -20.881 15.234 -2.940 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.769 13.282 0.343 1.00 0.00 H new ATOM 0 HH TYR A 52 -23.619 15.058 -0.656 1.00 0.00 H new ATOM 861 N HIS A 53 -17.987 11.456 1.878 1.00 0.00 N ATOM 862 CA HIS A 53 -18.411 11.726 3.276 1.00 0.00 C ATOM 863 C HIS A 53 -17.364 12.558 4.030 1.00 0.00 C ATOM 864 O HIS A 53 -17.699 13.527 4.717 1.00 0.00 O ATOM 865 CB HIS A 53 -18.690 10.398 4.045 1.00 0.00 C ATOM 866 CG HIS A 53 -19.097 10.580 5.492 1.00 0.00 C ATOM 867 ND1 HIS A 53 -18.350 10.680 6.629 1.00 0.00 N flip ATOM 868 CD2 HIS A 53 -20.409 10.654 5.902 1.00 0.00 C flip ATOM 869 CE1 HIS A 53 -19.218 10.829 7.678 1.00 0.00 C flip ATOM 870 NE2 HIS A 53 -20.447 10.821 7.215 1.00 0.00 N flip ATOM 0 H HIS A 53 -17.910 10.462 1.663 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.335 12.302 3.225 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -19.478 9.852 3.526 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -17.795 9.778 4.009 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -21.271 10.587 5.255 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -18.938 10.936 8.716 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -21.293 10.926 7.775 1.00 0.00 H new ATOM 879 N LEU A 54 -16.103 12.156 3.904 1.00 0.00 N ATOM 880 CA LEU A 54 -15.003 12.796 4.626 1.00 0.00 C ATOM 881 C LEU A 54 -14.615 14.125 3.960 1.00 0.00 C ATOM 882 O LEU A 54 -14.283 15.080 4.652 1.00 0.00 O ATOM 883 CB LEU A 54 -13.789 11.839 4.772 1.00 0.00 C ATOM 884 CG LEU A 54 -13.878 10.765 5.901 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.120 11.404 7.281 1.00 0.00 C ATOM 886 CD2 LEU A 54 -14.906 9.671 5.587 1.00 0.00 C ATOM 0 H LEU A 54 -15.814 11.384 3.304 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.345 13.025 5.635 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -13.645 11.324 3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -12.898 12.443 4.945 1.00 0.00 H new ATOM 0 HG LEU A 54 -12.906 10.273 5.941 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.176 10.623 8.039 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.299 12.081 7.517 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -15.057 11.961 7.265 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -14.929 8.949 6.403 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -15.892 10.121 5.472 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -14.628 9.165 4.663 1.00 0.00 H new ATOM 898 N LYS A 55 -14.712 14.200 2.626 1.00 0.00 N ATOM 899 CA LYS A 55 -14.404 15.437 1.882 1.00 0.00 C ATOM 900 C LYS A 55 -15.354 16.595 2.260 1.00 0.00 C ATOM 901 O LYS A 55 -14.996 17.762 2.104 1.00 0.00 O ATOM 902 CB LYS A 55 -14.450 15.183 0.373 1.00 0.00 C ATOM 903 CG LYS A 55 -13.268 14.344 -0.166 1.00 0.00 C ATOM 904 CD LYS A 55 -13.257 14.218 -1.707 1.00 0.00 C ATOM 905 CE LYS A 55 -14.640 13.886 -2.290 1.00 0.00 C ATOM 906 NZ LYS A 55 -14.611 13.766 -3.769 1.00 0.00 N ATOM 0 H LYS A 55 -15.001 13.420 2.036 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.394 15.738 2.162 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -15.383 14.674 0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.466 16.142 -0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.332 14.797 0.161 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.310 13.347 0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.900 15.152 -2.140 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.550 13.441 -1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -15.000 12.952 -1.858 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.349 14.663 -2.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.565 13.542 -4.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.293 14.665 -4.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.955 13.007 -4.043 1.00 0.00 H new ATOM 920 N MET A 56 -16.571 16.245 2.726 1.00 0.00 N ATOM 921 CA MET A 56 -17.518 17.222 3.327 1.00 0.00 C ATOM 922 C MET A 56 -16.851 18.002 4.496 1.00 0.00 C ATOM 923 O MET A 56 -16.965 19.233 4.572 1.00 0.00 O ATOM 924 CB MET A 56 -18.830 16.531 3.816 1.00 0.00 C ATOM 925 CG MET A 56 -19.670 15.862 2.709 1.00 0.00 C ATOM 926 SD MET A 56 -21.314 15.338 3.270 1.00 0.00 S ATOM 927 CE MET A 56 -20.936 14.183 4.591 1.00 0.00 C ATOM 0 H MET A 56 -16.927 15.290 2.700 1.00 0.00 H new ATOM 0 HA MET A 56 -17.785 17.931 2.544 1.00 0.00 H new ATOM 0 HB2 MET A 56 -18.570 15.777 4.559 1.00 0.00 H new ATOM 0 HB3 MET A 56 -19.448 17.275 4.320 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.783 16.558 1.878 1.00 0.00 H new ATOM 0 HG3 MET A 56 -19.131 14.995 2.328 1.00 0.00 H new ATOM 0 HE1 MET A 56 -21.494 13.259 4.437 1.00 0.00 H new ATOM 0 HE2 MET A 56 -19.868 13.966 4.590 1.00 0.00 H new ATOM 0 HE3 MET A 56 -21.216 14.621 5.549 1.00 0.00 H new