USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 491 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 HIS : no HD1:sc= -0.919 K(o=-0.92,f=-0.37) USER MOD Single : A 19 LYS NZ :NH3+ 161:sc= -0.167 (180deg=-0.83) USER MOD Single : A 20 LYS NZ :NH3+ -155:sc= -0.194 (180deg=-1.04) USER MOD Single : A 22 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0554) USER MOD Single : A 24 SER OG : rot 180:sc= -1.04 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -41:sc= -0.378 USER MOD Single : A 31 GLN : amide:sc= -0.466 K(o=-0.47,f=-4.3!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.00743 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -2.12 K(o=-2.1,f=-2.7!) USER MOD Single : A 46 HIS : no HD1:sc= -0.432 K(o=-0.43,f=-1.4) USER MOD Single : A 49 LYS NZ :NH3+ -161:sc= -0.0379 (180deg=-0.718) USER MOD Single : A 52 GLN : amide:sc= -0.633 K(o=-0.63,f=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 170:sc= -0.27 USER MOD Single : A 61 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0543) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.630 3.695 -0.685 1.00 0.00 N ATOM 111 CA ASP A 8 9.562 2.940 -1.396 1.00 0.00 C ATOM 112 C ASP A 8 8.697 3.844 -2.274 1.00 0.00 C ATOM 113 O ASP A 8 9.042 4.963 -2.595 1.00 0.00 O ATOM 114 CB ASP A 8 8.679 2.266 -0.351 1.00 0.00 C ATOM 115 CG ASP A 8 9.572 1.553 0.664 1.00 0.00 C ATOM 116 OD1 ASP A 8 10.329 0.691 0.252 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.487 1.885 1.835 1.00 0.00 O ATOM 0 HA ASP A 8 10.038 2.210 -2.051 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.055 3.006 0.150 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.007 1.553 -0.828 1.00 0.00 H new ATOM 122 N TRP A 9 7.556 3.332 -2.645 1.00 0.00 N ATOM 123 CA TRP A 9 6.597 4.078 -3.500 1.00 0.00 C ATOM 124 C TRP A 9 6.041 5.262 -2.705 1.00 0.00 C ATOM 125 O TRP A 9 5.283 5.085 -1.772 1.00 0.00 O ATOM 126 CB TRP A 9 5.446 3.129 -3.853 1.00 0.00 C ATOM 127 CG TRP A 9 5.908 2.056 -4.802 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.011 1.277 -4.647 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.244 1.578 -6.008 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.100 0.407 -5.722 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.029 0.541 -6.579 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.055 1.957 -6.670 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.645 -0.101 -7.765 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.661 1.310 -7.860 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.456 0.284 -8.407 1.00 0.00 C ATOM 0 H TRP A 9 7.242 2.398 -2.381 1.00 0.00 H new ATOM 0 HA TRP A 9 7.087 4.441 -4.404 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.054 2.672 -2.944 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.630 3.693 -4.304 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.705 1.328 -3.821 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.865 -0.253 -5.862 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.443 2.748 -6.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.259 -0.886 -8.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.746 1.603 -8.354 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.152 -0.207 -9.320 1.00 0.00 H new ATOM 146 N HIS A 10 6.395 6.465 -3.070 1.00 0.00 N ATOM 147 CA HIS A 10 5.875 7.655 -2.335 1.00 0.00 C ATOM 148 C HIS A 10 4.366 7.497 -2.119 1.00 0.00 C ATOM 149 O HIS A 10 3.697 6.806 -2.860 1.00 0.00 O ATOM 150 CB HIS A 10 6.151 8.922 -3.152 1.00 0.00 C ATOM 151 CG HIS A 10 7.529 8.841 -3.753 1.00 0.00 C ATOM 152 ND1 HIS A 10 8.660 8.627 -2.982 1.00 0.00 N ATOM 153 CD2 HIS A 10 7.970 8.938 -5.047 1.00 0.00 C ATOM 154 CE1 HIS A 10 9.718 8.604 -3.813 1.00 0.00 C ATOM 155 NE2 HIS A 10 9.353 8.788 -5.084 1.00 0.00 N ATOM 0 H HIS A 10 7.022 6.676 -3.846 1.00 0.00 H new ATOM 0 HA HIS A 10 6.373 7.736 -1.369 1.00 0.00 H new ATOM 0 HB2 HIS A 10 5.405 9.030 -3.939 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.072 9.803 -2.515 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.340 9.106 -5.908 1.00 0.00 H new ATOM 0 HE1 HIS A 10 10.738 8.455 -3.491 1.00 0.00 H new ATOM 0 HE2 HIS A 10 9.958 8.813 -5.905 1.00 0.00 H new ATOM 163 N ARG A 11 3.826 8.122 -1.110 1.00 0.00 N ATOM 164 CA ARG A 11 2.363 7.993 -0.854 1.00 0.00 C ATOM 165 C ARG A 11 1.593 8.260 -2.150 1.00 0.00 C ATOM 166 O ARG A 11 0.504 7.760 -2.351 1.00 0.00 O ATOM 167 CB ARG A 11 1.943 9.005 0.220 1.00 0.00 C ATOM 168 CG ARG A 11 2.140 10.453 -0.303 1.00 0.00 C ATOM 169 CD ARG A 11 0.889 10.963 -1.070 1.00 0.00 C ATOM 170 NE ARG A 11 0.322 12.188 -0.403 1.00 0.00 N ATOM 171 CZ ARG A 11 0.068 12.226 0.883 1.00 0.00 C ATOM 172 NH1 ARG A 11 0.260 11.175 1.629 1.00 0.00 N ATOM 173 NH2 ARG A 11 -0.388 13.324 1.420 1.00 0.00 N ATOM 0 H ARG A 11 4.332 8.715 -0.453 1.00 0.00 H new ATOM 0 HA ARG A 11 2.139 6.985 -0.505 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.899 8.847 0.491 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.533 8.853 1.124 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.348 11.117 0.536 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.009 10.487 -0.960 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.157 11.195 -2.101 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.133 10.179 -1.106 1.00 0.00 H new ATOM 0 HE ARG A 11 0.129 13.014 -0.969 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.611 10.312 1.214 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.059 11.215 2.628 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.546 14.148 0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.587 13.358 2.420 1.00 0.00 H new ATOM 187 N ALA A 12 2.153 9.042 -3.030 1.00 0.00 N ATOM 188 CA ALA A 12 1.463 9.340 -4.318 1.00 0.00 C ATOM 189 C ALA A 12 1.769 8.225 -5.319 1.00 0.00 C ATOM 190 O ALA A 12 0.978 7.930 -6.187 1.00 0.00 O ATOM 191 CB ALA A 12 1.958 10.683 -4.865 1.00 0.00 C ATOM 0 H ALA A 12 3.062 9.490 -2.913 1.00 0.00 H new ATOM 0 HA ALA A 12 0.387 9.397 -4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.454 10.901 -5.806 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.739 11.472 -4.145 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.034 10.633 -5.033 1.00 0.00 H new ATOM 197 N ASP A 13 2.904 7.597 -5.203 1.00 0.00 N ATOM 198 CA ASP A 13 3.233 6.498 -6.150 1.00 0.00 C ATOM 199 C ASP A 13 2.291 5.335 -5.864 1.00 0.00 C ATOM 200 O ASP A 13 2.018 4.512 -6.716 1.00 0.00 O ATOM 201 CB ASP A 13 4.682 6.061 -5.945 1.00 0.00 C ATOM 202 CG ASP A 13 5.623 7.147 -6.467 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.162 8.261 -6.658 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.788 6.846 -6.670 1.00 0.00 O ATOM 0 H ASP A 13 3.614 7.795 -4.498 1.00 0.00 H new ATOM 0 HA ASP A 13 3.115 6.832 -7.181 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.871 5.879 -4.887 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.867 5.123 -6.468 1.00 0.00 H new ATOM 209 N VAL A 14 1.774 5.282 -4.669 1.00 0.00 N ATOM 210 CA VAL A 14 0.833 4.191 -4.308 1.00 0.00 C ATOM 211 C VAL A 14 -0.534 4.490 -4.928 1.00 0.00 C ATOM 212 O VAL A 14 -1.052 3.719 -5.708 1.00 0.00 O ATOM 213 CB VAL A 14 0.704 4.128 -2.779 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.439 3.188 -2.387 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.017 3.617 -2.178 1.00 0.00 C ATOM 0 H VAL A 14 1.965 5.952 -3.924 1.00 0.00 H new ATOM 0 HA VAL A 14 1.202 3.236 -4.681 1.00 0.00 H new ATOM 0 HB VAL A 14 0.490 5.126 -2.397 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.523 3.150 -1.301 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.374 3.556 -2.810 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.236 2.188 -2.770 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.927 3.572 -1.093 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.232 2.621 -2.566 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.828 4.294 -2.447 1.00 0.00 H new ATOM 225 N ILE A 15 -1.120 5.604 -4.587 1.00 0.00 N ATOM 226 CA ILE A 15 -2.462 5.939 -5.150 1.00 0.00 C ATOM 227 C ILE A 15 -2.334 6.383 -6.609 1.00 0.00 C ATOM 228 O ILE A 15 -3.060 5.928 -7.462 1.00 0.00 O ATOM 229 CB ILE A 15 -3.102 7.065 -4.338 1.00 0.00 C ATOM 230 CG1 ILE A 15 -3.091 6.689 -2.848 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.546 7.262 -4.810 1.00 0.00 C ATOM 232 CD1 ILE A 15 -3.464 7.899 -1.983 1.00 0.00 C ATOM 0 H ILE A 15 -0.731 6.296 -3.946 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.088 5.048 -5.100 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.542 7.989 -4.479 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.794 5.876 -2.667 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.103 6.325 -2.567 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.010 8.064 -4.236 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.550 7.524 -5.868 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.106 6.339 -4.662 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.451 7.612 -0.931 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.745 8.701 -2.150 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.462 8.245 -2.252 1.00 0.00 H new ATOM 244 N ALA A 16 -1.434 7.275 -6.914 1.00 0.00 N ATOM 245 CA ALA A 16 -1.306 7.720 -8.331 1.00 0.00 C ATOM 246 C ALA A 16 -1.088 6.493 -9.218 1.00 0.00 C ATOM 247 O ALA A 16 -1.726 6.327 -10.238 1.00 0.00 O ATOM 248 CB ALA A 16 -0.128 8.688 -8.479 1.00 0.00 C ATOM 0 H ALA A 16 -0.789 7.711 -6.255 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.217 8.237 -8.633 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.046 9.005 -9.519 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.292 9.560 -7.846 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.793 8.189 -8.178 1.00 0.00 H new ATOM 254 N GLY A 17 -0.194 5.632 -8.825 1.00 0.00 N ATOM 255 CA GLY A 17 0.078 4.410 -9.630 1.00 0.00 C ATOM 256 C GLY A 17 -1.160 3.509 -9.644 1.00 0.00 C ATOM 257 O GLY A 17 -1.637 3.112 -10.688 1.00 0.00 O ATOM 0 H GLY A 17 0.364 5.722 -7.976 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.348 4.688 -10.649 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.927 3.870 -9.211 1.00 0.00 H new ATOM 261 N LEU A 18 -1.681 3.182 -8.493 1.00 0.00 N ATOM 262 CA LEU A 18 -2.886 2.303 -8.443 1.00 0.00 C ATOM 263 C LEU A 18 -4.065 3.037 -9.085 1.00 0.00 C ATOM 264 O LEU A 18 -4.632 2.594 -10.063 1.00 0.00 O ATOM 265 CB LEU A 18 -3.227 1.988 -6.977 1.00 0.00 C ATOM 266 CG LEU A 18 -2.255 0.934 -6.411 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.250 0.996 -4.880 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.704 -0.473 -6.829 1.00 0.00 C ATOM 0 H LEU A 18 -1.326 3.484 -7.586 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.687 1.376 -8.980 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.172 2.899 -6.381 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.251 1.622 -6.906 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.259 1.142 -6.801 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.561 0.248 -4.488 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.932 1.987 -4.557 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.254 0.797 -4.505 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.011 -1.211 -6.425 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.705 -0.665 -6.443 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.715 -0.543 -7.917 1.00 0.00 H new ATOM 280 N LYS A 19 -4.434 4.152 -8.530 1.00 0.00 N ATOM 281 CA LYS A 19 -5.578 4.936 -9.078 1.00 0.00 C ATOM 282 C LYS A 19 -5.345 5.227 -10.562 1.00 0.00 C ATOM 283 O LYS A 19 -6.217 5.721 -11.250 1.00 0.00 O ATOM 284 CB LYS A 19 -5.685 6.252 -8.305 1.00 0.00 C ATOM 285 CG LYS A 19 -7.013 6.946 -8.613 1.00 0.00 C ATOM 286 CD LYS A 19 -7.226 8.078 -7.604 1.00 0.00 C ATOM 287 CE LYS A 19 -8.483 8.868 -7.966 1.00 0.00 C ATOM 288 NZ LYS A 19 -9.559 7.926 -8.384 1.00 0.00 N ATOM 0 H LYS A 19 -3.988 4.562 -7.709 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.501 4.366 -8.972 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.608 6.060 -7.235 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.855 6.906 -8.572 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.005 7.342 -9.628 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.834 6.231 -8.557 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.321 7.668 -6.599 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.360 8.739 -7.598 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.813 9.458 -7.111 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.265 9.569 -8.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.481 8.402 -8.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.393 7.623 -9.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.554 7.094 -7.759 1.00 0.00 H new ATOM 302 N LYS A 20 -4.181 4.921 -11.068 1.00 0.00 N ATOM 303 CA LYS A 20 -3.916 5.181 -12.510 1.00 0.00 C ATOM 304 C LYS A 20 -4.984 4.476 -13.328 1.00 0.00 C ATOM 305 O LYS A 20 -5.371 4.920 -14.391 1.00 0.00 O ATOM 306 CB LYS A 20 -2.532 4.656 -12.897 1.00 0.00 C ATOM 307 CG LYS A 20 -2.135 5.219 -14.264 1.00 0.00 C ATOM 308 CD LYS A 20 -0.772 4.659 -14.673 1.00 0.00 C ATOM 309 CE LYS A 20 -0.482 5.034 -16.128 1.00 0.00 C ATOM 310 NZ LYS A 20 -1.519 4.431 -17.014 1.00 0.00 N ATOM 0 H LYS A 20 -3.408 4.505 -10.549 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.942 6.253 -12.703 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.798 4.947 -12.145 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.541 3.567 -12.929 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.886 4.956 -15.009 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.095 6.307 -14.223 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.007 5.056 -14.022 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.762 3.575 -14.557 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.478 6.118 -16.241 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.508 4.680 -16.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.130 4.309 -17.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.804 3.505 -16.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.348 5.058 -17.055 1.00 0.00 H new ATOM 324 N ARG A 21 -5.492 3.394 -12.817 1.00 0.00 N ATOM 325 CA ARG A 21 -6.570 2.664 -13.521 1.00 0.00 C ATOM 326 C ARG A 21 -7.877 3.136 -12.902 1.00 0.00 C ATOM 327 O ARG A 21 -8.445 4.127 -13.309 1.00 0.00 O ATOM 328 CB ARG A 21 -6.408 1.160 -13.287 1.00 0.00 C ATOM 329 CG ARG A 21 -5.177 0.644 -14.041 1.00 0.00 C ATOM 330 CD ARG A 21 -4.986 -0.851 -13.754 1.00 0.00 C ATOM 331 NE ARG A 21 -6.263 -1.571 -14.017 1.00 0.00 N ATOM 332 CZ ARG A 21 -6.274 -2.872 -14.104 1.00 0.00 C ATOM 333 NH1 ARG A 21 -5.166 -3.545 -13.952 1.00 0.00 N ATOM 334 NH2 ARG A 21 -7.393 -3.501 -14.340 1.00 0.00 N ATOM 0 H ARG A 21 -5.201 2.981 -11.931 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.544 2.850 -14.595 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.303 0.958 -12.221 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.300 0.632 -13.625 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.300 0.806 -15.112 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.291 1.200 -13.734 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.192 -1.255 -14.382 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.679 -0.998 -12.718 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.130 -1.046 -14.129 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.292 -3.053 -13.765 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.174 -4.563 -14.020 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.259 -2.975 -14.456 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.401 -4.519 -14.408 1.00 0.00 H new ATOM 348 N LYS A 22 -8.339 2.454 -11.895 1.00 0.00 N ATOM 349 CA LYS A 22 -9.586 2.893 -11.211 1.00 0.00 C ATOM 350 C LYS A 22 -9.566 2.379 -9.770 1.00 0.00 C ATOM 351 O LYS A 22 -10.466 1.681 -9.346 1.00 0.00 O ATOM 352 CB LYS A 22 -10.820 2.337 -11.939 1.00 0.00 C ATOM 353 CG LYS A 22 -11.122 3.165 -13.202 1.00 0.00 C ATOM 354 CD LYS A 22 -12.570 2.914 -13.667 1.00 0.00 C ATOM 355 CE LYS A 22 -13.536 3.857 -12.936 1.00 0.00 C ATOM 356 NZ LYS A 22 -13.459 5.214 -13.545 1.00 0.00 N ATOM 0 H LYS A 22 -7.908 1.611 -11.515 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.639 3.982 -11.220 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.649 1.296 -12.212 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.681 2.354 -11.271 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.977 4.225 -12.994 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.425 2.898 -13.997 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.645 3.068 -14.743 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.847 1.878 -13.473 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -14.554 3.474 -13.002 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.282 3.907 -11.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -14.256 5.791 -13.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.564 5.667 -13.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.504 5.133 -14.581 1.00 0.00 H new ATOM 370 N LEU A 23 -8.544 2.707 -9.016 1.00 0.00 N ATOM 371 CA LEU A 23 -8.450 2.222 -7.600 1.00 0.00 C ATOM 372 C LEU A 23 -8.297 3.405 -6.639 1.00 0.00 C ATOM 373 O LEU A 23 -7.760 4.441 -6.979 1.00 0.00 O ATOM 374 CB LEU A 23 -7.207 1.343 -7.447 1.00 0.00 C ATOM 375 CG LEU A 23 -7.266 0.099 -8.345 1.00 0.00 C ATOM 376 CD1 LEU A 23 -6.045 -0.772 -8.033 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.556 -0.699 -8.079 1.00 0.00 C ATOM 0 H LEU A 23 -7.767 3.293 -9.321 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.358 1.665 -7.368 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.319 1.925 -7.693 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.108 1.034 -6.406 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.264 0.400 -9.393 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.064 -1.664 -8.660 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.134 -0.207 -8.234 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.066 -1.066 -6.983 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.580 -1.577 -8.724 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.580 -1.015 -7.036 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.422 -0.071 -8.288 1.00 0.00 H new ATOM 389 N SER A 24 -8.745 3.232 -5.425 1.00 0.00 N ATOM 390 CA SER A 24 -8.618 4.306 -4.397 1.00 0.00 C ATOM 391 C SER A 24 -8.514 3.640 -3.021 1.00 0.00 C ATOM 392 O SER A 24 -9.278 2.754 -2.710 1.00 0.00 O ATOM 393 CB SER A 24 -9.849 5.210 -4.439 1.00 0.00 C ATOM 394 OG SER A 24 -11.022 4.407 -4.415 1.00 0.00 O ATOM 0 H SER A 24 -9.200 2.380 -5.097 1.00 0.00 H new ATOM 0 HA SER A 24 -7.733 4.911 -4.592 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.843 5.891 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.833 5.824 -5.339 1.00 0.00 H new ATOM 0 HG SER A 24 -11.814 4.984 -4.440 1.00 0.00 H new ATOM 400 N LEU A 25 -7.572 4.033 -2.200 1.00 0.00 N ATOM 401 CA LEU A 25 -7.441 3.383 -0.854 1.00 0.00 C ATOM 402 C LEU A 25 -8.823 3.249 -0.196 1.00 0.00 C ATOM 403 O LEU A 25 -9.163 2.222 0.360 1.00 0.00 O ATOM 404 CB LEU A 25 -6.538 4.227 0.056 1.00 0.00 C ATOM 405 CG LEU A 25 -5.076 4.160 -0.427 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.314 5.394 0.066 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.387 2.900 0.125 1.00 0.00 C ATOM 0 H LEU A 25 -6.893 4.768 -2.398 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.002 2.395 -0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.880 5.262 0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.606 3.866 1.082 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.072 4.127 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.280 5.344 -0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.785 6.294 -0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.334 5.423 1.155 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.355 2.867 -0.225 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.400 2.926 1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.917 2.013 -0.223 1.00 0.00 H new ATOM 419 N SER A 26 -9.620 4.276 -0.243 1.00 0.00 N ATOM 420 CA SER A 26 -10.967 4.196 0.387 1.00 0.00 C ATOM 421 C SER A 26 -11.771 3.060 -0.257 1.00 0.00 C ATOM 422 O SER A 26 -12.629 2.465 0.365 1.00 0.00 O ATOM 423 CB SER A 26 -11.706 5.519 0.189 1.00 0.00 C ATOM 424 OG SER A 26 -13.104 5.299 0.319 1.00 0.00 O ATOM 0 H SER A 26 -9.399 5.166 -0.689 1.00 0.00 H new ATOM 0 HA SER A 26 -10.854 4.000 1.453 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.371 6.250 0.925 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.481 5.931 -0.795 1.00 0.00 H new ATOM 0 HG SER A 26 -13.581 6.146 0.194 1.00 0.00 H new ATOM 430 N ALA A 27 -11.502 2.755 -1.497 1.00 0.00 N ATOM 431 CA ALA A 27 -12.251 1.659 -2.177 1.00 0.00 C ATOM 432 C ALA A 27 -11.675 0.301 -1.761 1.00 0.00 C ATOM 433 O ALA A 27 -12.398 -0.598 -1.382 1.00 0.00 O ATOM 434 CB ALA A 27 -12.129 1.823 -3.693 1.00 0.00 C ATOM 0 H ALA A 27 -10.796 3.217 -2.069 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.301 1.707 -1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.676 1.022 -4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.545 2.786 -3.989 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.079 1.778 -3.980 1.00 0.00 H new ATOM 440 N LEU A 28 -10.379 0.144 -1.815 1.00 0.00 N ATOM 441 CA LEU A 28 -9.776 -1.160 -1.416 1.00 0.00 C ATOM 442 C LEU A 28 -10.097 -1.430 0.057 1.00 0.00 C ATOM 443 O LEU A 28 -10.248 -2.558 0.474 1.00 0.00 O ATOM 444 CB LEU A 28 -8.242 -1.129 -1.593 1.00 0.00 C ATOM 445 CG LEU A 28 -7.834 -0.321 -2.832 1.00 0.00 C ATOM 446 CD1 LEU A 28 -6.310 -0.186 -2.863 1.00 0.00 C ATOM 447 CD2 LEU A 28 -8.310 -1.030 -4.103 1.00 0.00 C ATOM 0 H LEU A 28 -9.716 0.858 -2.116 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.190 -1.945 -2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.781 -0.694 -0.706 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.864 -2.148 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.293 0.666 -2.785 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.013 0.387 -3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.972 0.328 -1.963 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.858 -1.177 -2.907 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.015 -0.448 -4.976 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.859 -2.021 -4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.395 -1.127 -4.081 1.00 0.00 H new ATOM 459 N SER A 29 -10.196 -0.397 0.845 1.00 0.00 N ATOM 460 CA SER A 29 -10.489 -0.585 2.294 1.00 0.00 C ATOM 461 C SER A 29 -11.914 -1.126 2.483 1.00 0.00 C ATOM 462 O SER A 29 -12.122 -2.180 3.052 1.00 0.00 O ATOM 463 CB SER A 29 -10.366 0.768 2.999 1.00 0.00 C ATOM 464 OG SER A 29 -10.228 0.554 4.397 1.00 0.00 O ATOM 0 H SER A 29 -10.086 0.573 0.548 1.00 0.00 H new ATOM 0 HA SER A 29 -9.782 -1.299 2.716 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.504 1.315 2.616 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.246 1.378 2.797 1.00 0.00 H new ATOM 0 HG SER A 29 -10.835 -0.162 4.680 1.00 0.00 H new ATOM 470 N ARG A 30 -12.894 -0.393 2.026 1.00 0.00 N ATOM 471 CA ARG A 30 -14.312 -0.834 2.184 1.00 0.00 C ATOM 472 C ARG A 30 -14.607 -2.070 1.327 1.00 0.00 C ATOM 473 O ARG A 30 -15.586 -2.757 1.543 1.00 0.00 O ATOM 474 CB ARG A 30 -15.237 0.309 1.755 1.00 0.00 C ATOM 475 CG ARG A 30 -15.095 0.539 0.247 1.00 0.00 C ATOM 476 CD ARG A 30 -15.696 1.894 -0.131 1.00 0.00 C ATOM 477 NE ARG A 30 -15.778 1.997 -1.615 1.00 0.00 N ATOM 478 CZ ARG A 30 -16.517 2.918 -2.168 1.00 0.00 C ATOM 479 NH1 ARG A 30 -17.190 3.752 -1.422 1.00 0.00 N ATOM 480 NH2 ARG A 30 -16.586 3.003 -3.468 1.00 0.00 N ATOM 0 H ARG A 30 -12.773 0.499 1.546 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.481 -1.094 3.229 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -16.271 0.067 2.001 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -14.984 1.220 2.298 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.043 0.506 -0.037 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.599 -0.258 -0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -16.688 2.001 0.308 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.082 2.702 0.268 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.255 1.345 -2.200 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -17.138 3.683 -0.406 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.768 4.472 -1.856 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.062 2.350 -4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.164 3.723 -3.902 1.00 0.00 H new ATOM 494 N GLN A 31 -13.795 -2.353 0.349 1.00 0.00 N ATOM 495 CA GLN A 31 -14.075 -3.534 -0.517 1.00 0.00 C ATOM 496 C GLN A 31 -13.958 -4.837 0.293 1.00 0.00 C ATOM 497 O GLN A 31 -14.634 -5.805 0.005 1.00 0.00 O ATOM 498 CB GLN A 31 -13.081 -3.546 -1.699 1.00 0.00 C ATOM 499 CG GLN A 31 -13.691 -2.823 -2.908 1.00 0.00 C ATOM 500 CD GLN A 31 -12.665 -2.756 -4.040 1.00 0.00 C ATOM 501 OE1 GLN A 31 -11.474 -2.818 -3.801 1.00 0.00 O ATOM 502 NE2 GLN A 31 -13.080 -2.637 -5.271 1.00 0.00 N ATOM 0 H GLN A 31 -12.956 -1.824 0.112 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.093 -3.464 -0.901 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.150 -3.060 -1.406 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.834 -4.573 -1.966 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.585 -3.348 -3.245 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.000 -1.817 -2.624 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.079 -2.585 -5.470 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.405 -2.596 -6.035 1.00 0.00 H new ATOM 511 N PHE A 32 -13.109 -4.879 1.293 1.00 0.00 N ATOM 512 CA PHE A 32 -12.952 -6.135 2.106 1.00 0.00 C ATOM 513 C PHE A 32 -13.692 -6.002 3.440 1.00 0.00 C ATOM 514 O PHE A 32 -13.849 -6.965 4.162 1.00 0.00 O ATOM 515 CB PHE A 32 -11.462 -6.405 2.351 1.00 0.00 C ATOM 516 CG PHE A 32 -10.831 -6.851 1.051 1.00 0.00 C ATOM 517 CD1 PHE A 32 -10.461 -5.897 0.088 1.00 0.00 C ATOM 518 CD2 PHE A 32 -10.636 -8.223 0.795 1.00 0.00 C ATOM 519 CE1 PHE A 32 -9.894 -6.311 -1.133 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.066 -8.637 -0.425 1.00 0.00 C ATOM 521 CZ PHE A 32 -9.697 -7.680 -1.390 1.00 0.00 C ATOM 0 H PHE A 32 -12.517 -4.101 1.583 1.00 0.00 H new ATOM 0 HA PHE A 32 -13.383 -6.972 1.556 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -10.970 -5.505 2.721 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.337 -7.173 3.115 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.611 -4.846 0.284 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -10.923 -8.957 1.534 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -9.610 -5.577 -1.873 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -9.912 -9.688 -0.620 1.00 0.00 H new ATOM 0 HZ PHE A 32 -9.263 -7.997 -2.327 1.00 0.00 H new ATOM 531 N GLY A 33 -14.173 -4.827 3.764 1.00 0.00 N ATOM 532 CA GLY A 33 -14.931 -4.643 5.042 1.00 0.00 C ATOM 533 C GLY A 33 -14.064 -3.960 6.098 1.00 0.00 C ATOM 534 O GLY A 33 -14.287 -4.121 7.281 1.00 0.00 O ATOM 0 H GLY A 33 -14.073 -3.985 3.197 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.824 -4.045 4.857 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.267 -5.611 5.413 1.00 0.00 H new ATOM 538 N TYR A 34 -13.096 -3.181 5.686 1.00 0.00 N ATOM 539 CA TYR A 34 -12.228 -2.455 6.673 1.00 0.00 C ATOM 540 C TYR A 34 -12.409 -0.951 6.460 1.00 0.00 C ATOM 541 O TYR A 34 -12.172 -0.435 5.387 1.00 0.00 O ATOM 542 CB TYR A 34 -10.755 -2.824 6.470 1.00 0.00 C ATOM 543 CG TYR A 34 -10.603 -4.330 6.378 1.00 0.00 C ATOM 544 CD1 TYR A 34 -11.163 -5.172 7.366 1.00 0.00 C ATOM 545 CD2 TYR A 34 -9.902 -4.892 5.298 1.00 0.00 C ATOM 546 CE1 TYR A 34 -11.017 -6.567 7.265 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.761 -6.286 5.199 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.318 -7.124 6.181 1.00 0.00 C ATOM 549 OH TYR A 34 -10.177 -8.493 6.082 1.00 0.00 O ATOM 0 H TYR A 34 -12.866 -3.014 4.706 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.517 -2.737 7.685 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.377 -2.356 5.561 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.159 -2.440 7.298 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.703 -4.744 8.198 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.471 -4.251 4.543 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.442 -7.210 8.021 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.223 -6.715 4.366 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.668 -8.712 5.273 1.00 0.00 H new ATOM 559 N ALA A 35 -12.859 -0.250 7.470 1.00 0.00 N ATOM 560 CA ALA A 35 -13.078 1.222 7.332 1.00 0.00 C ATOM 561 C ALA A 35 -11.881 1.851 6.586 1.00 0.00 C ATOM 562 O ALA A 35 -10.788 1.324 6.649 1.00 0.00 O ATOM 563 CB ALA A 35 -13.206 1.844 8.734 1.00 0.00 C ATOM 0 H ALA A 35 -13.085 -0.635 8.387 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.990 1.411 6.766 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.366 2.918 8.642 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.051 1.395 9.256 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.292 1.660 9.298 1.00 0.00 H new ATOM 569 N PRO A 36 -12.098 2.960 5.899 1.00 0.00 N ATOM 570 CA PRO A 36 -11.005 3.625 5.163 1.00 0.00 C ATOM 571 C PRO A 36 -9.855 3.966 6.125 1.00 0.00 C ATOM 572 O PRO A 36 -8.725 4.142 5.717 1.00 0.00 O ATOM 573 CB PRO A 36 -11.645 4.903 4.563 1.00 0.00 C ATOM 574 CG PRO A 36 -13.124 4.956 5.048 1.00 0.00 C ATOM 575 CD PRO A 36 -13.413 3.636 5.798 1.00 0.00 C ATOM 0 HA PRO A 36 -10.576 2.995 4.384 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.103 5.792 4.887 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.599 4.880 3.474 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.282 5.812 5.704 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.801 5.073 4.202 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.836 3.826 6.784 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.132 3.022 5.255 1.00 0.00 H new ATOM 583 N THR A 37 -10.137 4.061 7.396 1.00 0.00 N ATOM 584 CA THR A 37 -9.063 4.393 8.376 1.00 0.00 C ATOM 585 C THR A 37 -8.126 3.194 8.539 1.00 0.00 C ATOM 586 O THR A 37 -6.923 3.338 8.627 1.00 0.00 O ATOM 587 CB THR A 37 -9.699 4.735 9.726 1.00 0.00 C ATOM 588 OG1 THR A 37 -10.660 3.744 10.056 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.383 6.101 9.642 1.00 0.00 C ATOM 0 H THR A 37 -11.064 3.923 7.798 1.00 0.00 H new ATOM 0 HA THR A 37 -8.491 5.248 8.014 1.00 0.00 H new ATOM 0 HB THR A 37 -8.926 4.766 10.494 1.00 0.00 H new ATOM 0 HG1 THR A 37 -11.068 3.959 10.921 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.835 6.342 10.604 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.646 6.862 9.387 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.157 6.074 8.875 1.00 0.00 H new ATOM 597 N THR A 38 -8.666 2.008 8.579 1.00 0.00 N ATOM 598 CA THR A 38 -7.806 0.801 8.734 1.00 0.00 C ATOM 599 C THR A 38 -6.750 0.792 7.629 1.00 0.00 C ATOM 600 O THR A 38 -5.565 0.907 7.880 1.00 0.00 O ATOM 601 CB THR A 38 -8.684 -0.455 8.622 1.00 0.00 C ATOM 602 OG1 THR A 38 -9.463 -0.590 9.803 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.818 -1.710 8.433 1.00 0.00 C ATOM 0 H THR A 38 -9.667 1.822 8.511 1.00 0.00 H new ATOM 0 HA THR A 38 -7.312 0.815 9.705 1.00 0.00 H new ATOM 0 HB THR A 38 -9.336 -0.350 7.755 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.026 -1.389 9.734 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.460 -2.587 8.356 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.228 -1.611 7.522 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.150 -1.823 9.287 1.00 0.00 H new ATOM 611 N LEU A 39 -7.176 0.642 6.410 1.00 0.00 N ATOM 612 CA LEU A 39 -6.218 0.610 5.278 1.00 0.00 C ATOM 613 C LEU A 39 -5.279 1.818 5.358 1.00 0.00 C ATOM 614 O LEU A 39 -4.088 1.708 5.138 1.00 0.00 O ATOM 615 CB LEU A 39 -6.999 0.639 3.964 1.00 0.00 C ATOM 616 CG LEU A 39 -6.043 0.451 2.782 1.00 0.00 C ATOM 617 CD1 LEU A 39 -5.376 -0.942 2.846 1.00 0.00 C ATOM 618 CD2 LEU A 39 -6.843 0.596 1.486 1.00 0.00 C ATOM 0 H LEU A 39 -8.156 0.539 6.148 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.621 -0.300 5.326 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.752 -0.149 3.962 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.528 1.587 3.867 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.255 1.204 2.819 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.700 -1.061 2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.814 -1.034 3.775 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.144 -1.715 2.808 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.179 0.465 0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.627 -0.161 1.456 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.294 1.587 1.446 1.00 0.00 H new ATOM 630 N ALA A 40 -5.807 2.971 5.658 1.00 0.00 N ATOM 631 CA ALA A 40 -4.945 4.186 5.743 1.00 0.00 C ATOM 632 C ALA A 40 -3.801 3.937 6.724 1.00 0.00 C ATOM 633 O ALA A 40 -2.643 3.905 6.356 1.00 0.00 O ATOM 634 CB ALA A 40 -5.781 5.371 6.229 1.00 0.00 C ATOM 0 H ALA A 40 -6.797 3.126 5.848 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.535 4.407 4.757 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.152 6.259 6.291 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.596 5.552 5.529 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.191 5.147 7.214 1.00 0.00 H new ATOM 640 N ASN A 41 -4.124 3.769 7.975 1.00 0.00 N ATOM 641 CA ASN A 41 -3.076 3.531 9.007 1.00 0.00 C ATOM 642 C ASN A 41 -2.229 2.312 8.627 1.00 0.00 C ATOM 643 O ASN A 41 -1.239 2.014 9.265 1.00 0.00 O ATOM 644 CB ASN A 41 -3.751 3.279 10.359 1.00 0.00 C ATOM 645 CG ASN A 41 -2.714 3.376 11.478 1.00 0.00 C ATOM 646 OD1 ASN A 41 -1.668 3.970 11.306 1.00 0.00 O ATOM 647 ND2 ASN A 41 -2.961 2.814 12.630 1.00 0.00 N ATOM 0 H ASN A 41 -5.080 3.787 8.331 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.429 4.406 9.071 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.545 4.008 10.522 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.217 2.294 10.366 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.277 2.874 13.384 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.838 2.315 12.776 1.00 0.00 H new ATOM 654 N ALA A 42 -2.608 1.593 7.602 1.00 0.00 N ATOM 655 CA ALA A 42 -1.808 0.400 7.209 1.00 0.00 C ATOM 656 C ALA A 42 -0.501 0.849 6.547 1.00 0.00 C ATOM 657 O ALA A 42 0.310 0.039 6.142 1.00 0.00 O ATOM 658 CB ALA A 42 -2.615 -0.467 6.236 1.00 0.00 C ATOM 0 H ALA A 42 -3.429 1.780 7.026 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.575 -0.185 8.098 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.026 -1.339 5.951 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.536 -0.794 6.718 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.857 0.114 5.346 1.00 0.00 H new ATOM 664 N LEU A 43 -0.290 2.133 6.425 1.00 0.00 N ATOM 665 CA LEU A 43 0.967 2.622 5.785 1.00 0.00 C ATOM 666 C LEU A 43 2.077 2.686 6.837 1.00 0.00 C ATOM 667 O LEU A 43 3.247 2.622 6.514 1.00 0.00 O ATOM 668 CB LEU A 43 0.741 4.021 5.205 1.00 0.00 C ATOM 669 CG LEU A 43 -0.360 3.976 4.135 1.00 0.00 C ATOM 670 CD1 LEU A 43 -0.835 5.402 3.836 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.175 3.339 2.842 1.00 0.00 C ATOM 0 H LEU A 43 -0.931 2.862 6.739 1.00 0.00 H new ATOM 0 HA LEU A 43 1.254 1.940 4.985 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.459 4.712 6.000 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.667 4.397 4.770 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.190 3.376 4.508 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.617 5.373 3.077 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.230 5.852 4.747 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.003 5.996 3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.617 3.314 2.094 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.012 3.928 2.466 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.510 2.323 3.049 1.00 0.00 H new ATOM 683 N GLU A 44 1.719 2.815 8.091 1.00 0.00 N ATOM 684 CA GLU A 44 2.744 2.889 9.179 1.00 0.00 C ATOM 685 C GLU A 44 2.407 1.868 10.270 1.00 0.00 C ATOM 686 O GLU A 44 3.247 1.503 11.069 1.00 0.00 O ATOM 687 CB GLU A 44 2.749 4.298 9.779 1.00 0.00 C ATOM 688 CG GLU A 44 3.476 5.260 8.833 1.00 0.00 C ATOM 689 CD GLU A 44 3.600 6.633 9.497 1.00 0.00 C ATOM 690 OE1 GLU A 44 4.468 6.783 10.341 1.00 0.00 O ATOM 691 OE2 GLU A 44 2.827 7.510 9.149 1.00 0.00 O ATOM 0 H GLU A 44 0.752 2.873 8.410 1.00 0.00 H new ATOM 0 HA GLU A 44 3.728 2.666 8.767 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.726 4.637 9.943 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.241 4.288 10.752 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.465 4.871 8.591 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.929 5.346 7.894 1.00 0.00 H new ATOM 698 N ARG A 45 1.188 1.403 10.312 1.00 0.00 N ATOM 699 CA ARG A 45 0.809 0.405 11.352 1.00 0.00 C ATOM 700 C ARG A 45 1.319 -0.979 10.938 1.00 0.00 C ATOM 701 O ARG A 45 1.199 -1.380 9.797 1.00 0.00 O ATOM 702 CB ARG A 45 -0.716 0.365 11.501 1.00 0.00 C ATOM 703 CG ARG A 45 -1.094 -0.634 12.605 1.00 0.00 C ATOM 704 CD ARG A 45 -2.589 -0.499 12.976 1.00 0.00 C ATOM 705 NE ARG A 45 -2.710 0.233 14.271 1.00 0.00 N ATOM 706 CZ ARG A 45 -3.867 0.712 14.645 1.00 0.00 C ATOM 707 NH1 ARG A 45 -4.914 0.561 13.880 1.00 0.00 N ATOM 708 NH2 ARG A 45 -3.974 1.342 15.782 1.00 0.00 N ATOM 0 H ARG A 45 0.440 1.670 9.672 1.00 0.00 H new ATOM 0 HA ARG A 45 1.255 0.689 12.305 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.095 1.357 11.748 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.177 0.073 10.557 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.888 -1.650 12.269 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.478 -0.459 13.487 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.124 0.036 12.191 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.046 -1.485 13.058 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.890 0.359 14.864 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.829 0.069 12.990 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.817 0.935 14.172 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.155 1.461 16.378 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.877 1.716 16.075 1.00 0.00 H new ATOM 722 N HIS A 46 1.880 -1.715 11.860 1.00 0.00 N ATOM 723 CA HIS A 46 2.392 -3.076 11.525 1.00 0.00 C ATOM 724 C HIS A 46 1.213 -3.992 11.183 1.00 0.00 C ATOM 725 O HIS A 46 0.516 -4.475 12.052 1.00 0.00 O ATOM 726 CB HIS A 46 3.147 -3.641 12.732 1.00 0.00 C ATOM 727 CG HIS A 46 4.467 -2.934 12.871 1.00 0.00 C ATOM 728 ND1 HIS A 46 4.667 -1.645 12.401 1.00 0.00 N ATOM 729 CD2 HIS A 46 5.665 -3.323 13.415 1.00 0.00 C ATOM 730 CE1 HIS A 46 5.943 -1.308 12.669 1.00 0.00 C ATOM 731 NE2 HIS A 46 6.596 -2.296 13.286 1.00 0.00 N ATOM 0 H HIS A 46 2.006 -1.432 12.832 1.00 0.00 H new ATOM 0 HA HIS A 46 3.064 -3.017 10.669 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.555 -3.511 13.638 1.00 0.00 H new ATOM 0 HB3 HIS A 46 3.307 -4.712 12.606 1.00 0.00 H new ATOM 0 HD2 HIS A 46 5.857 -4.282 13.874 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.384 -0.355 12.416 1.00 0.00 H new ATOM 0 HE2 HIS A 46 7.568 -2.298 13.596 1.00 0.00 H new ATOM 739 N TRP A 47 0.985 -4.232 9.920 1.00 0.00 N ATOM 740 CA TRP A 47 -0.146 -5.110 9.515 1.00 0.00 C ATOM 741 C TRP A 47 0.054 -5.514 8.042 1.00 0.00 C ATOM 742 O TRP A 47 -0.637 -5.020 7.173 1.00 0.00 O ATOM 743 CB TRP A 47 -1.463 -4.336 9.685 1.00 0.00 C ATOM 744 CG TRP A 47 -2.629 -5.205 9.338 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.825 -6.475 9.774 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.770 -4.883 8.493 1.00 0.00 C ATOM 747 NE1 TRP A 47 -4.004 -6.953 9.237 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.624 -6.014 8.440 1.00 0.00 C ATOM 749 CE3 TRP A 47 -4.141 -3.730 7.767 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.809 -6.004 7.690 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -5.333 -3.712 7.012 1.00 0.00 C ATOM 752 CH2 TRP A 47 -6.164 -4.850 6.974 1.00 0.00 C ATOM 0 H TRP A 47 1.537 -3.855 9.149 1.00 0.00 H new ATOM 0 HA TRP A 47 -0.182 -6.007 10.134 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.556 -3.986 10.713 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.458 -3.452 9.047 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -2.167 -7.022 10.433 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.372 -7.889 9.409 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.508 -2.855 7.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.444 -6.878 7.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.609 -2.824 6.462 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -7.075 -4.834 6.394 1.00 0.00 H new ATOM 763 N PRO A 48 1.030 -6.374 7.800 1.00 0.00 N ATOM 764 CA PRO A 48 1.361 -6.829 6.429 1.00 0.00 C ATOM 765 C PRO A 48 0.135 -7.424 5.710 1.00 0.00 C ATOM 766 O PRO A 48 0.139 -7.579 4.504 1.00 0.00 O ATOM 767 CB PRO A 48 2.483 -7.876 6.621 1.00 0.00 C ATOM 768 CG PRO A 48 2.931 -7.805 8.109 1.00 0.00 C ATOM 769 CD PRO A 48 1.888 -6.953 8.864 1.00 0.00 C ATOM 0 HA PRO A 48 1.681 -6.004 5.793 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.123 -8.875 6.375 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.322 -7.667 5.957 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.994 -8.805 8.539 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.922 -7.360 8.191 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.305 -7.562 9.555 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.367 -6.172 9.454 1.00 0.00 H new ATOM 777 N LYS A 49 -0.910 -7.752 6.419 1.00 0.00 N ATOM 778 CA LYS A 49 -2.108 -8.321 5.731 1.00 0.00 C ATOM 779 C LYS A 49 -2.816 -7.201 4.959 1.00 0.00 C ATOM 780 O LYS A 49 -3.476 -7.436 3.964 1.00 0.00 O ATOM 781 CB LYS A 49 -3.070 -8.924 6.765 1.00 0.00 C ATOM 782 CG LYS A 49 -4.074 -9.872 6.072 1.00 0.00 C ATOM 783 CD LYS A 49 -3.514 -11.296 6.031 1.00 0.00 C ATOM 784 CE LYS A 49 -4.448 -12.185 5.207 1.00 0.00 C ATOM 785 NZ LYS A 49 -5.830 -12.100 5.761 1.00 0.00 N ATOM 0 H LYS A 49 -0.989 -7.653 7.431 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.795 -9.106 5.042 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.506 -9.470 7.522 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.607 -8.128 7.280 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.024 -9.862 6.607 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.275 -9.523 5.059 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -2.516 -11.294 5.593 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.417 -11.690 7.043 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.443 -11.869 4.164 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.099 -13.217 5.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.386 -12.915 5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.788 -12.104 6.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.281 -11.221 5.436 1.00 0.00 H new ATOM 799 N GLY A 50 -2.670 -5.981 5.408 1.00 0.00 N ATOM 800 CA GLY A 50 -3.324 -4.838 4.705 1.00 0.00 C ATOM 801 C GLY A 50 -2.571 -4.545 3.409 1.00 0.00 C ATOM 802 O GLY A 50 -3.144 -4.104 2.434 1.00 0.00 O ATOM 0 H GLY A 50 -2.125 -5.727 6.232 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.365 -5.077 4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.326 -3.956 5.345 1.00 0.00 H new ATOM 806 N GLU A 51 -1.291 -4.792 3.386 1.00 0.00 N ATOM 807 CA GLU A 51 -0.520 -4.533 2.144 1.00 0.00 C ATOM 808 C GLU A 51 -0.939 -5.572 1.109 1.00 0.00 C ATOM 809 O GLU A 51 -0.971 -5.311 -0.077 1.00 0.00 O ATOM 810 CB GLU A 51 0.976 -4.649 2.436 1.00 0.00 C ATOM 811 CG GLU A 51 1.291 -3.871 3.715 1.00 0.00 C ATOM 812 CD GLU A 51 2.800 -3.867 3.961 1.00 0.00 C ATOM 813 OE1 GLU A 51 3.434 -4.862 3.651 1.00 0.00 O ATOM 814 OE2 GLU A 51 3.295 -2.869 4.454 1.00 0.00 O ATOM 0 H GLU A 51 -0.751 -5.160 4.169 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.719 -3.529 1.768 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.258 -5.696 2.552 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.555 -4.254 1.602 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.925 -2.848 3.629 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.776 -4.323 4.563 1.00 0.00 H new ATOM 821 N GLN A 52 -1.294 -6.749 1.557 1.00 0.00 N ATOM 822 CA GLN A 52 -1.749 -7.798 0.605 1.00 0.00 C ATOM 823 C GLN A 52 -3.009 -7.288 -0.099 1.00 0.00 C ATOM 824 O GLN A 52 -3.199 -7.494 -1.279 1.00 0.00 O ATOM 825 CB GLN A 52 -2.064 -9.092 1.368 1.00 0.00 C ATOM 826 CG GLN A 52 -0.760 -9.741 1.849 1.00 0.00 C ATOM 827 CD GLN A 52 -1.038 -11.171 2.316 1.00 0.00 C ATOM 828 OE1 GLN A 52 -0.162 -12.012 2.286 1.00 0.00 O ATOM 829 NE2 GLN A 52 -2.230 -11.487 2.744 1.00 0.00 N ATOM 0 H GLN A 52 -1.287 -7.026 2.539 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.969 -8.009 -0.126 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.709 -8.875 2.220 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.608 -9.782 0.723 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.027 -9.748 1.043 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.332 -9.158 2.665 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -2.966 -10.782 2.770 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.425 -12.439 3.053 1.00 0.00 H new ATOM 838 N ILE A 53 -3.867 -6.606 0.621 1.00 0.00 N ATOM 839 CA ILE A 53 -5.109 -6.066 -0.005 1.00 0.00 C ATOM 840 C ILE A 53 -4.717 -5.188 -1.199 1.00 0.00 C ATOM 841 O ILE A 53 -5.202 -5.362 -2.302 1.00 0.00 O ATOM 842 CB ILE A 53 -5.877 -5.218 1.030 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.206 -6.077 2.256 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.188 -4.688 0.432 1.00 0.00 C ATOM 845 CD1 ILE A 53 -7.061 -5.271 3.245 1.00 0.00 C ATOM 0 H ILE A 53 -3.759 -6.401 1.614 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.745 -6.885 -0.341 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.248 -4.375 1.317 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.740 -6.976 1.948 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.285 -6.403 2.740 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.714 -4.093 1.178 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.967 -4.068 -0.437 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.815 -5.527 0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.291 -5.888 4.114 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.511 -4.386 3.564 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.989 -4.967 2.760 1.00 0.00 H new ATOM 857 N ILE A 54 -3.845 -4.241 -0.985 1.00 0.00 N ATOM 858 CA ILE A 54 -3.428 -3.341 -2.095 1.00 0.00 C ATOM 859 C ILE A 54 -2.734 -4.151 -3.194 1.00 0.00 C ATOM 860 O ILE A 54 -3.063 -4.036 -4.359 1.00 0.00 O ATOM 861 CB ILE A 54 -2.460 -2.286 -1.544 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.253 -1.318 -0.657 1.00 0.00 C ATOM 863 CG2 ILE A 54 -1.807 -1.525 -2.704 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.309 -0.367 0.104 1.00 0.00 C ATOM 0 H ILE A 54 -3.402 -4.052 -0.086 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.307 -2.854 -2.518 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.674 -2.764 -0.959 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.942 -0.738 -1.271 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.857 -1.882 0.054 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.120 -0.777 -2.308 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.257 -2.224 -3.334 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.578 -1.032 -3.296 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.897 0.309 0.725 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.638 -0.949 0.735 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -1.724 0.213 -0.610 1.00 0.00 H new ATOM 876 N ALA A 55 -1.778 -4.961 -2.841 1.00 0.00 N ATOM 877 CA ALA A 55 -1.069 -5.764 -3.875 1.00 0.00 C ATOM 878 C ALA A 55 -2.081 -6.641 -4.612 1.00 0.00 C ATOM 879 O ALA A 55 -1.961 -6.886 -5.795 1.00 0.00 O ATOM 880 CB ALA A 55 -0.021 -6.649 -3.196 1.00 0.00 C ATOM 0 H ALA A 55 -1.457 -5.102 -1.883 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.577 -5.100 -4.586 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.501 -7.239 -3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.696 -6.022 -2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.512 -7.317 -2.488 1.00 0.00 H new ATOM 886 N ASN A 56 -3.080 -7.112 -3.922 1.00 0.00 N ATOM 887 CA ASN A 56 -4.104 -7.968 -4.583 1.00 0.00 C ATOM 888 C ASN A 56 -4.733 -7.194 -5.741 1.00 0.00 C ATOM 889 O ASN A 56 -5.122 -7.763 -6.742 1.00 0.00 O ATOM 890 CB ASN A 56 -5.188 -8.353 -3.575 1.00 0.00 C ATOM 891 CG ASN A 56 -6.103 -9.417 -4.191 1.00 0.00 C ATOM 892 OD1 ASN A 56 -7.203 -9.118 -4.613 1.00 0.00 O ATOM 893 ND2 ASN A 56 -5.690 -10.653 -4.261 1.00 0.00 N ATOM 0 H ASN A 56 -3.233 -6.942 -2.928 1.00 0.00 H new ATOM 0 HA ASN A 56 -3.631 -8.875 -4.960 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.731 -8.735 -2.662 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.770 -7.474 -3.297 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -6.290 -11.369 -4.670 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -4.767 -10.903 -3.907 1.00 0.00 H new ATOM 900 N ALA A 57 -4.849 -5.902 -5.607 1.00 0.00 N ATOM 901 CA ALA A 57 -5.464 -5.096 -6.697 1.00 0.00 C ATOM 902 C ALA A 57 -4.617 -5.214 -7.971 1.00 0.00 C ATOM 903 O ALA A 57 -5.135 -5.358 -9.060 1.00 0.00 O ATOM 904 CB ALA A 57 -5.569 -3.625 -6.248 1.00 0.00 C ATOM 0 H ALA A 57 -4.545 -5.371 -4.791 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.465 -5.471 -6.913 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -6.019 -3.033 -7.045 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.189 -3.561 -5.354 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.573 -3.240 -6.028 1.00 0.00 H new ATOM 910 N LEU A 58 -3.319 -5.158 -7.842 1.00 0.00 N ATOM 911 CA LEU A 58 -2.437 -5.268 -9.038 1.00 0.00 C ATOM 912 C LEU A 58 -2.080 -6.737 -9.253 1.00 0.00 C ATOM 913 O LEU A 58 -1.231 -7.071 -10.056 1.00 0.00 O ATOM 914 CB LEU A 58 -1.150 -4.480 -8.786 1.00 0.00 C ATOM 915 CG LEU A 58 -1.457 -2.982 -8.635 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.282 -2.294 -7.931 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.668 -2.339 -10.019 1.00 0.00 C ATOM 0 H LEU A 58 -2.830 -5.040 -6.955 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.949 -4.872 -9.915 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.661 -4.850 -7.885 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.455 -4.633 -9.612 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.366 -2.863 -8.046 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.495 -1.231 -7.822 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.137 -2.738 -6.946 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.624 -2.423 -8.524 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.885 -1.278 -9.898 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.765 -2.459 -10.617 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.504 -2.825 -10.522 1.00 0.00 H new ATOM 929 N GLU A 59 -2.718 -7.617 -8.530 1.00 0.00 N ATOM 930 CA GLU A 59 -2.413 -9.066 -8.674 1.00 0.00 C ATOM 931 C GLU A 59 -0.909 -9.288 -8.515 1.00 0.00 C ATOM 932 O GLU A 59 -0.363 -10.260 -9.001 1.00 0.00 O ATOM 933 CB GLU A 59 -2.866 -9.559 -10.045 1.00 0.00 C ATOM 934 CG GLU A 59 -4.389 -9.673 -10.060 1.00 0.00 C ATOM 935 CD GLU A 59 -4.833 -10.840 -9.172 1.00 0.00 C ATOM 936 OE1 GLU A 59 -4.124 -11.831 -9.132 1.00 0.00 O ATOM 937 OE2 GLU A 59 -5.873 -10.719 -8.546 1.00 0.00 O ATOM 0 H GLU A 59 -3.439 -7.392 -7.844 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.945 -9.624 -7.904 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.533 -8.869 -10.821 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.415 -10.527 -10.264 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.835 -8.744 -9.705 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.741 -9.826 -11.080 1.00 0.00 H new ATOM 944 N THR A 60 -0.238 -8.392 -7.832 1.00 0.00 N ATOM 945 CA THR A 60 1.240 -8.538 -7.622 1.00 0.00 C ATOM 946 C THR A 60 1.506 -8.846 -6.147 1.00 0.00 C ATOM 947 O THR A 60 0.604 -9.189 -5.408 1.00 0.00 O ATOM 948 CB THR A 60 1.956 -7.239 -8.035 1.00 0.00 C ATOM 949 OG1 THR A 60 3.343 -7.500 -8.188 1.00 0.00 O ATOM 950 CG2 THR A 60 1.763 -6.144 -6.974 1.00 0.00 C ATOM 0 H THR A 60 -0.651 -7.561 -7.408 1.00 0.00 H new ATOM 0 HA THR A 60 1.622 -9.354 -8.235 1.00 0.00 H new ATOM 0 HB THR A 60 1.529 -6.891 -8.975 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.778 -6.726 -8.604 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.278 -5.237 -7.289 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.700 -5.935 -6.856 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.174 -6.483 -6.023 1.00 0.00 H new ATOM 958 N LYS A 61 2.738 -8.735 -5.718 1.00 0.00 N ATOM 959 CA LYS A 61 3.082 -9.026 -4.290 1.00 0.00 C ATOM 960 C LYS A 61 3.439 -7.702 -3.580 1.00 0.00 C ATOM 961 O LYS A 61 3.967 -6.810 -4.212 1.00 0.00 O ATOM 962 CB LYS A 61 4.291 -9.975 -4.264 1.00 0.00 C ATOM 963 CG LYS A 61 4.132 -11.077 -5.342 1.00 0.00 C ATOM 964 CD LYS A 61 4.881 -10.679 -6.622 1.00 0.00 C ATOM 965 CE LYS A 61 4.488 -11.615 -7.767 1.00 0.00 C ATOM 966 NZ LYS A 61 5.025 -12.979 -7.499 1.00 0.00 N ATOM 0 H LYS A 61 3.527 -8.453 -6.299 1.00 0.00 H new ATOM 0 HA LYS A 61 2.239 -9.491 -3.779 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.208 -9.412 -4.442 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.383 -10.431 -3.278 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.519 -12.023 -4.965 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.076 -11.230 -5.563 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.645 -9.648 -6.886 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.957 -10.727 -6.454 1.00 0.00 H new ATOM 0 HE2 LYS A 61 3.403 -11.652 -7.865 1.00 0.00 H new ATOM 0 HE3 LYS A 61 4.880 -11.237 -8.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 4.862 -13.585 -8.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.046 -12.919 -7.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 4.542 -13.386 -6.673 1.00 0.00 H new ATOM 980 N PRO A 62 3.157 -7.590 -2.289 1.00 0.00 N ATOM 981 CA PRO A 62 3.471 -6.354 -1.542 1.00 0.00 C ATOM 982 C PRO A 62 4.977 -6.056 -1.616 1.00 0.00 C ATOM 983 O PRO A 62 5.393 -4.916 -1.652 1.00 0.00 O ATOM 984 CB PRO A 62 3.024 -6.641 -0.086 1.00 0.00 C ATOM 985 CG PRO A 62 2.558 -8.125 -0.028 1.00 0.00 C ATOM 986 CD PRO A 62 2.521 -8.655 -1.478 1.00 0.00 C ATOM 0 HA PRO A 62 2.965 -5.479 -1.950 1.00 0.00 H new ATOM 0 HB2 PRO A 62 3.846 -6.469 0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.214 -5.972 0.206 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.241 -8.718 0.580 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.573 -8.200 0.433 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.062 -9.597 -1.568 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.498 -8.842 -1.804 1.00 0.00 H new ATOM 994 N GLU A 63 5.794 -7.072 -1.632 1.00 0.00 N ATOM 995 CA GLU A 63 7.267 -6.847 -1.696 1.00 0.00 C ATOM 996 C GLU A 63 7.609 -6.031 -2.947 1.00 0.00 C ATOM 997 O GLU A 63 8.749 -5.679 -3.174 1.00 0.00 O ATOM 998 CB GLU A 63 7.986 -8.197 -1.758 1.00 0.00 C ATOM 999 CG GLU A 63 7.328 -9.070 -2.825 1.00 0.00 C ATOM 1000 CD GLU A 63 8.223 -10.272 -3.132 1.00 0.00 C ATOM 1001 OE1 GLU A 63 8.957 -10.681 -2.249 1.00 0.00 O ATOM 1002 OE2 GLU A 63 8.158 -10.762 -4.248 1.00 0.00 O ATOM 0 H GLU A 63 5.506 -8.050 -1.604 1.00 0.00 H new ATOM 0 HA GLU A 63 7.588 -6.302 -0.809 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.041 -8.050 -1.991 1.00 0.00 H new ATOM 0 HB3 GLU A 63 7.940 -8.692 -0.788 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.352 -9.410 -2.479 1.00 0.00 H new ATOM 0 HG3 GLU A 63 7.160 -8.489 -3.732 1.00 0.00 H new ATOM 1009 N VAL A 64 6.632 -5.731 -3.765 1.00 0.00 N ATOM 1010 CA VAL A 64 6.906 -4.942 -5.008 1.00 0.00 C ATOM 1011 C VAL A 64 6.711 -3.451 -4.724 1.00 0.00 C ATOM 1012 O VAL A 64 7.366 -2.608 -5.303 1.00 0.00 O ATOM 1013 CB VAL A 64 5.932 -5.371 -6.107 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.198 -4.551 -7.372 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.127 -6.857 -6.412 1.00 0.00 C ATOM 0 H VAL A 64 5.657 -5.997 -3.627 1.00 0.00 H new ATOM 0 HA VAL A 64 7.932 -5.123 -5.330 1.00 0.00 H new ATOM 0 HB VAL A 64 4.909 -5.201 -5.772 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.505 -4.856 -8.156 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.058 -3.492 -7.155 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.221 -4.720 -7.707 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.433 -7.162 -7.195 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.150 -7.028 -6.747 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.937 -7.441 -5.511 1.00 0.00 H new ATOM 1025 N ILE A 65 5.810 -3.116 -3.837 1.00 0.00 N ATOM 1026 CA ILE A 65 5.564 -1.677 -3.517 1.00 0.00 C ATOM 1027 C ILE A 65 6.491 -1.233 -2.374 1.00 0.00 C ATOM 1028 O ILE A 65 6.778 -0.064 -2.228 1.00 0.00 O ATOM 1029 CB ILE A 65 4.094 -1.500 -3.112 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.185 -1.867 -4.306 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.847 -0.044 -2.700 1.00 0.00 C ATOM 1032 CD1 ILE A 65 1.800 -2.306 -3.805 1.00 0.00 C ATOM 0 H ILE A 65 5.232 -3.778 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 65 5.773 -1.061 -4.392 1.00 0.00 H new ATOM 0 HB ILE A 65 3.866 -2.154 -2.270 1.00 0.00 H new ATOM 0 HG12 ILE A 65 3.084 -1.010 -4.972 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.641 -2.669 -4.886 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.803 0.081 -2.413 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.488 0.209 -1.856 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.074 0.615 -3.538 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.169 -2.562 -4.656 1.00 0.00 H new ATOM 0 HD12 ILE A 65 1.906 -3.177 -3.158 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.341 -1.491 -3.245 1.00 0.00 H new ATOM 1044 N TRP A 66 6.978 -2.161 -1.572 1.00 0.00 N ATOM 1045 CA TRP A 66 7.901 -1.791 -0.440 1.00 0.00 C ATOM 1046 C TRP A 66 9.137 -2.715 -0.424 1.00 0.00 C ATOM 1047 O TRP A 66 9.298 -3.496 0.491 1.00 0.00 O ATOM 1048 CB TRP A 66 7.148 -1.942 0.889 1.00 0.00 C ATOM 1049 CG TRP A 66 6.116 -0.869 0.988 1.00 0.00 C ATOM 1050 CD1 TRP A 66 6.357 0.406 1.378 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.693 -0.946 0.695 1.00 0.00 C ATOM 1052 NE1 TRP A 66 5.176 1.124 1.326 1.00 0.00 N ATOM 1053 CE2 TRP A 66 4.121 0.338 0.912 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.847 -1.991 0.256 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.755 0.577 0.701 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.470 -1.756 0.044 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.928 -0.472 0.265 1.00 0.00 C ATOM 0 H TRP A 66 6.776 -3.158 -1.653 1.00 0.00 H new ATOM 0 HA TRP A 66 8.231 -0.761 -0.576 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.677 -2.923 0.945 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.843 -1.874 1.726 1.00 0.00 H new ATOM 0 HD1 TRP A 66 7.317 0.798 1.681 1.00 0.00 H new ATOM 0 HE1 TRP A 66 5.095 2.112 1.564 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.256 -2.975 0.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 2.342 1.560 0.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.831 -2.561 -0.288 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.876 -0.295 0.099 1.00 0.00 H new ATOM 1068 N PRO A 67 9.984 -2.602 -1.432 1.00 0.00 N ATOM 1069 CA PRO A 67 11.204 -3.433 -1.525 1.00 0.00 C ATOM 1070 C PRO A 67 12.262 -2.991 -0.492 1.00 0.00 C ATOM 1071 O PRO A 67 12.898 -3.810 0.143 1.00 0.00 O ATOM 1072 CB PRO A 67 11.726 -3.187 -2.960 1.00 0.00 C ATOM 1073 CG PRO A 67 10.967 -1.950 -3.519 1.00 0.00 C ATOM 1074 CD PRO A 67 9.796 -1.656 -2.555 1.00 0.00 C ATOM 0 HA PRO A 67 10.997 -4.484 -1.321 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.801 -3.008 -2.953 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.552 -4.061 -3.588 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.633 -1.090 -3.589 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.596 -2.149 -4.525 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.818 -0.622 -2.209 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.834 -1.808 -3.044 1.00 0.00 H new