USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 355 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 42 MET CE :methyl -150:sc= -0.127 (180deg=0) USER MOD Set 1.2: A 46 MET CE :methyl -116:sc= -1.82 (180deg=-3.94!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -134:sc= -0.459 (180deg=-1.32) USER MOD Single : A 26 CYS SG : rot 130:sc= -3.16 USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= -0.0897 (180deg=-0.519) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -6:sc= 0.194 USER MOD Single : A 35 ASN : amide:sc= -5.6! C(o=-5.6!,f=-6.9!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.125 K(o=-0.13,f=-1.1) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -14.2! C(o=-14!,f=-15!) USER MOD Single : A 49 MET CE :methyl 150:sc= -0.437 (180deg=-2.05) USER MOD Single : A 56 ASN : amide:sc= -2.62 K(o=-2.6,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 4.045 12.605 1.993 1.00 0.00 N ATOM 67 CA LEU A 8 3.058 11.652 1.515 1.00 0.00 C ATOM 68 C LEU A 8 1.678 12.311 1.511 1.00 0.00 C ATOM 69 O LEU A 8 1.475 13.338 2.157 1.00 0.00 O ATOM 70 CB LEU A 8 3.121 10.360 2.332 1.00 0.00 C ATOM 71 CG LEU A 8 3.359 9.074 1.538 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.841 8.908 1.195 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.804 7.859 2.283 1.00 0.00 C ATOM 0 HA LEU A 8 3.275 11.362 0.487 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.916 10.459 3.071 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.186 10.256 2.882 1.00 0.00 H new ATOM 0 HG LEU A 8 2.817 9.149 0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.983 7.986 0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.173 9.755 0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.425 8.864 2.115 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.986 6.958 1.697 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.298 7.769 3.250 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.732 7.983 2.433 1.00 0.00 H new ATOM 85 N ASP A 9 0.764 11.694 0.777 1.00 0.00 N ATOM 86 CA ASP A 9 -0.592 12.208 0.681 1.00 0.00 C ATOM 87 C ASP A 9 -1.570 11.156 1.207 1.00 0.00 C ATOM 88 O ASP A 9 -1.762 10.114 0.582 1.00 0.00 O ATOM 89 CB ASP A 9 -0.963 12.515 -0.771 1.00 0.00 C ATOM 90 CG ASP A 9 -1.054 14.003 -1.115 1.00 0.00 C ATOM 91 OD1 ASP A 9 -1.304 14.788 -0.175 1.00 0.00 O ATOM 92 OD2 ASP A 9 -0.873 14.322 -2.309 1.00 0.00 O ATOM 0 H ASP A 9 0.936 10.842 0.243 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.648 13.124 1.269 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.224 12.051 -1.425 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.923 12.047 -0.992 1.00 0.00 H new ATOM 97 N GLU A 10 -2.163 11.465 2.351 1.00 0.00 N ATOM 98 CA GLU A 10 -3.117 10.559 2.968 1.00 0.00 C ATOM 99 C GLU A 10 -4.396 10.485 2.131 1.00 0.00 C ATOM 100 O GLU A 10 -4.941 9.403 1.919 1.00 0.00 O ATOM 101 CB GLU A 10 -3.426 10.984 4.405 1.00 0.00 C ATOM 102 CG GLU A 10 -4.201 12.303 4.432 1.00 0.00 C ATOM 103 CD GLU A 10 -4.322 12.838 5.860 1.00 0.00 C ATOM 104 OE1 GLU A 10 -3.300 13.353 6.362 1.00 0.00 O ATOM 105 OE2 GLU A 10 -5.434 12.720 6.418 1.00 0.00 O ATOM 0 H GLU A 10 -2.001 12.330 2.867 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.672 9.564 3.006 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.007 10.206 4.901 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.496 11.093 4.964 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.696 13.039 3.806 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.195 12.154 4.010 1.00 0.00 H new ATOM 112 N SER A 11 -4.838 11.649 1.679 1.00 0.00 N ATOM 113 CA SER A 11 -6.043 11.729 0.870 1.00 0.00 C ATOM 114 C SER A 11 -6.054 10.603 -0.165 1.00 0.00 C ATOM 115 O SER A 11 -7.111 10.065 -0.491 1.00 0.00 O ATOM 116 CB SER A 11 -6.151 13.089 0.176 1.00 0.00 C ATOM 117 OG SER A 11 -6.695 14.086 1.036 1.00 0.00 O ATOM 0 H SER A 11 -4.384 12.545 1.857 1.00 0.00 H new ATOM 0 HA SER A 11 -6.905 11.617 1.528 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.164 13.402 -0.163 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.777 12.995 -0.711 1.00 0.00 H new ATOM 0 HG SER A 11 -6.746 14.939 0.557 1.00 0.00 H new ATOM 123 N VAL A 12 -4.866 10.279 -0.653 1.00 0.00 N ATOM 124 CA VAL A 12 -4.726 9.225 -1.644 1.00 0.00 C ATOM 125 C VAL A 12 -4.944 7.868 -0.974 1.00 0.00 C ATOM 126 O VAL A 12 -5.769 7.074 -1.424 1.00 0.00 O ATOM 127 CB VAL A 12 -3.367 9.338 -2.339 1.00 0.00 C ATOM 128 CG1 VAL A 12 -3.025 8.047 -3.085 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.331 10.542 -3.282 1.00 0.00 C ATOM 0 H VAL A 12 -3.991 10.728 -0.381 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.483 9.328 -2.421 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.610 9.493 -1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.055 8.153 -3.570 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.989 7.217 -2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.788 7.849 -3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.354 10.599 -3.763 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.104 10.432 -4.043 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.509 11.455 -2.714 1.00 0.00 H new ATOM 139 N ILE A 13 -4.190 7.641 0.092 1.00 0.00 N ATOM 140 CA ILE A 13 -4.290 6.393 0.828 1.00 0.00 C ATOM 141 C ILE A 13 -5.759 6.117 1.157 1.00 0.00 C ATOM 142 O ILE A 13 -6.260 5.023 0.901 1.00 0.00 O ATOM 143 CB ILE A 13 -3.380 6.422 2.058 1.00 0.00 C ATOM 144 CG1 ILE A 13 -1.927 6.687 1.659 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.525 5.138 2.877 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.208 7.517 2.724 1.00 0.00 C ATOM 0 H ILE A 13 -3.507 8.301 0.463 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.937 5.561 0.218 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.694 7.248 2.696 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.406 5.740 1.518 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.898 7.211 0.704 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.868 5.184 3.745 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.558 5.033 3.209 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.253 4.281 2.261 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.177 7.691 2.415 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.717 8.473 2.845 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.217 6.979 3.672 1.00 0.00 H new ATOM 158 N ILE A 14 -6.407 7.127 1.718 1.00 0.00 N ATOM 159 CA ILE A 14 -7.808 7.006 2.084 1.00 0.00 C ATOM 160 C ILE A 14 -8.592 6.434 0.902 1.00 0.00 C ATOM 161 O ILE A 14 -9.304 5.441 1.046 1.00 0.00 O ATOM 162 CB ILE A 14 -8.347 8.346 2.589 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.938 8.589 4.043 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.862 8.434 2.398 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.728 9.521 4.124 1.00 0.00 C ATOM 0 H ILE A 14 -5.988 8.033 1.928 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.926 6.308 2.913 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.900 9.141 1.992 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.774 9.024 4.592 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.702 7.639 4.522 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.220 9.396 2.765 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.101 8.338 1.339 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.346 7.631 2.954 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.458 9.677 5.168 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.887 9.072 3.595 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.975 10.479 3.666 1.00 0.00 H new ATOM 177 N GLN A 15 -8.435 7.085 -0.242 1.00 0.00 N ATOM 178 CA GLN A 15 -9.119 6.653 -1.449 1.00 0.00 C ATOM 179 C GLN A 15 -8.893 5.158 -1.682 1.00 0.00 C ATOM 180 O GLN A 15 -9.845 4.379 -1.706 1.00 0.00 O ATOM 181 CB GLN A 15 -8.665 7.472 -2.659 1.00 0.00 C ATOM 182 CG GLN A 15 -8.907 8.965 -2.433 1.00 0.00 C ATOM 183 CD GLN A 15 -9.828 9.541 -3.510 1.00 0.00 C ATOM 184 OE1 GLN A 15 -10.986 9.846 -3.276 1.00 0.00 O ATOM 185 NE2 GLN A 15 -9.252 9.671 -4.702 1.00 0.00 N ATOM 0 H GLN A 15 -7.844 7.908 -0.358 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.188 6.822 -1.318 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.606 7.296 -2.845 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.204 7.143 -3.548 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.350 9.120 -1.449 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.955 9.496 -2.441 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.278 9.397 -4.830 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.784 10.045 -5.488 1.00 0.00 H new ATOM 194 N LEU A 16 -7.627 4.802 -1.846 1.00 0.00 N ATOM 195 CA LEU A 16 -7.264 3.415 -2.076 1.00 0.00 C ATOM 196 C LEU A 16 -7.947 2.533 -1.029 1.00 0.00 C ATOM 197 O LEU A 16 -8.582 1.536 -1.370 1.00 0.00 O ATOM 198 CB LEU A 16 -5.742 3.258 -2.114 1.00 0.00 C ATOM 199 CG LEU A 16 -5.006 4.109 -3.151 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.533 4.280 -2.775 1.00 0.00 C ATOM 201 CD2 LEU A 16 -5.175 3.528 -4.556 1.00 0.00 C ATOM 0 H LEU A 16 -6.840 5.451 -1.824 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.620 3.085 -3.052 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.347 3.500 -1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.509 2.210 -2.302 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.454 5.103 -3.157 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.033 4.889 -3.529 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.460 4.771 -1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.055 3.302 -2.723 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.642 4.152 -5.274 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.770 2.517 -4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.234 3.501 -4.814 1.00 0.00 H new ATOM 213 N VAL A 17 -7.793 2.932 0.225 1.00 0.00 N ATOM 214 CA VAL A 17 -8.387 2.190 1.325 1.00 0.00 C ATOM 215 C VAL A 17 -9.904 2.131 1.134 1.00 0.00 C ATOM 216 O VAL A 17 -10.533 1.121 1.443 1.00 0.00 O ATOM 217 CB VAL A 17 -7.976 2.815 2.660 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.820 2.258 3.808 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.484 2.609 2.926 1.00 0.00 C ATOM 0 H VAL A 17 -7.266 3.759 0.504 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.021 1.164 1.336 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.160 3.888 2.599 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.508 2.718 4.746 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.872 2.480 3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.682 1.179 3.870 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.219 3.063 3.881 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.264 1.542 2.958 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.905 3.075 2.129 1.00 0.00 H new ATOM 229 N GLU A 18 -10.447 3.227 0.625 1.00 0.00 N ATOM 230 CA GLU A 18 -11.879 3.313 0.389 1.00 0.00 C ATOM 231 C GLU A 18 -12.327 2.200 -0.560 1.00 0.00 C ATOM 232 O GLU A 18 -13.481 1.773 -0.521 1.00 0.00 O ATOM 233 CB GLU A 18 -12.263 4.689 -0.159 1.00 0.00 C ATOM 234 CG GLU A 18 -13.218 5.411 0.794 1.00 0.00 C ATOM 235 CD GLU A 18 -14.150 6.351 0.027 1.00 0.00 C ATOM 236 OE1 GLU A 18 -13.696 7.473 -0.282 1.00 0.00 O ATOM 237 OE2 GLU A 18 -15.297 5.925 -0.232 1.00 0.00 O ATOM 0 H GLU A 18 -9.922 4.063 0.369 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.393 3.182 1.341 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.365 5.290 -0.305 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.734 4.577 -1.136 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.808 4.680 1.347 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.645 5.979 1.527 1.00 0.00 H new ATOM 244 N MET A 19 -11.393 1.761 -1.390 1.00 0.00 N ATOM 245 CA MET A 19 -11.678 0.706 -2.348 1.00 0.00 C ATOM 246 C MET A 19 -11.676 -0.665 -1.669 1.00 0.00 C ATOM 247 O MET A 19 -12.130 -1.650 -2.251 1.00 0.00 O ATOM 248 CB MET A 19 -10.626 0.727 -3.459 1.00 0.00 C ATOM 249 CG MET A 19 -10.575 2.097 -4.140 1.00 0.00 C ATOM 250 SD MET A 19 -9.720 1.971 -5.701 1.00 0.00 S ATOM 251 CE MET A 19 -9.604 3.699 -6.132 1.00 0.00 C ATOM 0 H MET A 19 -10.437 2.117 -1.419 1.00 0.00 H new ATOM 0 HA MET A 19 -12.668 0.881 -2.770 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.648 0.487 -3.043 1.00 0.00 H new ATOM 0 HB3 MET A 19 -10.856 -0.042 -4.197 1.00 0.00 H new ATOM 0 HG2 MET A 19 -11.586 2.471 -4.299 1.00 0.00 H new ATOM 0 HG3 MET A 19 -10.068 2.814 -3.495 1.00 0.00 H new ATOM 0 HE1 MET A 19 -9.092 3.802 -7.089 1.00 0.00 H new ATOM 0 HE2 MET A 19 -10.605 4.123 -6.209 1.00 0.00 H new ATOM 0 HE3 MET A 19 -9.044 4.229 -5.362 1.00 0.00 H new ATOM 261 N GLY A 20 -11.162 -0.685 -0.448 1.00 0.00 N ATOM 262 CA GLY A 20 -11.095 -1.920 0.315 1.00 0.00 C ATOM 263 C GLY A 20 -9.673 -2.484 0.323 1.00 0.00 C ATOM 264 O GLY A 20 -9.468 -3.664 0.042 1.00 0.00 O ATOM 0 H GLY A 20 -10.788 0.134 0.032 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.423 -1.738 1.338 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.778 -2.653 -0.113 1.00 0.00 H new ATOM 268 N PHE A 21 -8.728 -1.615 0.648 1.00 0.00 N ATOM 269 CA PHE A 21 -7.331 -2.011 0.696 1.00 0.00 C ATOM 270 C PHE A 21 -6.712 -1.678 2.055 1.00 0.00 C ATOM 271 O PHE A 21 -7.211 -0.812 2.773 1.00 0.00 O ATOM 272 CB PHE A 21 -6.603 -1.218 -0.390 1.00 0.00 C ATOM 273 CG PHE A 21 -6.986 -1.619 -1.816 1.00 0.00 C ATOM 274 CD1 PHE A 21 -7.130 -2.932 -2.138 1.00 0.00 C ATOM 275 CD2 PHE A 21 -7.183 -0.662 -2.762 1.00 0.00 C ATOM 276 CE1 PHE A 21 -7.486 -3.304 -3.461 1.00 0.00 C ATOM 277 CE2 PHE A 21 -7.539 -1.034 -4.086 1.00 0.00 C ATOM 278 CZ PHE A 21 -7.683 -2.347 -4.407 1.00 0.00 C ATOM 0 H PHE A 21 -8.902 -0.637 0.881 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.245 -3.087 0.541 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.813 -0.157 -0.253 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.528 -1.349 -0.263 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.974 -3.692 -1.387 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.069 0.381 -2.507 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.600 -4.347 -3.716 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.695 -0.274 -4.837 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.954 -2.630 -5.413 1.00 0.00 H new ATOM 288 N PRO A 22 -5.606 -2.401 2.377 1.00 0.00 N ATOM 289 CA PRO A 22 -4.915 -2.190 3.637 1.00 0.00 C ATOM 290 C PRO A 22 -4.101 -0.895 3.606 1.00 0.00 C ATOM 291 O PRO A 22 -3.353 -0.650 2.661 1.00 0.00 O ATOM 292 CB PRO A 22 -4.053 -3.428 3.824 1.00 0.00 C ATOM 293 CG PRO A 22 -3.938 -4.068 2.450 1.00 0.00 C ATOM 294 CD PRO A 22 -4.987 -3.434 1.552 1.00 0.00 C ATOM 0 HA PRO A 22 -5.599 -2.066 4.476 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.070 -3.164 4.215 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.506 -4.115 4.538 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.940 -3.914 2.039 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.093 -5.145 2.516 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.536 -3.008 0.656 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.721 -4.169 1.221 1.00 0.00 H new ATOM 302 N MET A 23 -4.275 -0.100 4.652 1.00 0.00 N ATOM 303 CA MET A 23 -3.567 1.165 4.756 1.00 0.00 C ATOM 304 C MET A 23 -2.083 0.991 4.426 1.00 0.00 C ATOM 305 O MET A 23 -1.589 1.559 3.454 1.00 0.00 O ATOM 306 CB MET A 23 -3.713 1.716 6.176 1.00 0.00 C ATOM 307 CG MET A 23 -5.179 1.727 6.612 1.00 0.00 C ATOM 308 SD MET A 23 -5.513 3.177 7.598 1.00 0.00 S ATOM 309 CE MET A 23 -5.396 4.439 6.341 1.00 0.00 C ATOM 0 H MET A 23 -4.896 -0.307 5.434 1.00 0.00 H new ATOM 0 HA MET A 23 -4.000 1.863 4.039 1.00 0.00 H new ATOM 0 HB2 MET A 23 -3.129 1.109 6.867 1.00 0.00 H new ATOM 0 HB3 MET A 23 -3.309 2.727 6.221 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.827 1.716 5.736 1.00 0.00 H new ATOM 0 HG3 MET A 23 -5.403 0.828 7.186 1.00 0.00 H new ATOM 0 HE1 MET A 23 -4.794 5.268 6.713 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.928 4.022 5.449 1.00 0.00 H new ATOM 0 HE3 MET A 23 -6.394 4.799 6.093 1.00 0.00 H new ATOM 319 N ASP A 24 -1.414 0.202 5.254 1.00 0.00 N ATOM 320 CA ASP A 24 0.003 -0.054 5.062 1.00 0.00 C ATOM 321 C ASP A 24 0.287 -0.234 3.570 1.00 0.00 C ATOM 322 O ASP A 24 0.998 0.570 2.968 1.00 0.00 O ATOM 323 CB ASP A 24 0.435 -1.333 5.783 1.00 0.00 C ATOM 324 CG ASP A 24 0.849 -1.144 7.244 1.00 0.00 C ATOM 325 OD1 ASP A 24 1.831 -0.403 7.464 1.00 0.00 O ATOM 326 OD2 ASP A 24 0.173 -1.744 8.107 1.00 0.00 O ATOM 0 H ASP A 24 -1.827 -0.268 6.059 1.00 0.00 H new ATOM 0 HA ASP A 24 0.556 0.793 5.468 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.386 -2.049 5.743 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.270 -1.775 5.239 1.00 0.00 H new ATOM 331 N ALA A 25 -0.282 -1.294 3.015 1.00 0.00 N ATOM 332 CA ALA A 25 -0.099 -1.589 1.604 1.00 0.00 C ATOM 333 C ALA A 25 -0.343 -0.320 0.786 1.00 0.00 C ATOM 334 O ALA A 25 0.443 0.012 -0.100 1.00 0.00 O ATOM 335 CB ALA A 25 -1.031 -2.733 1.197 1.00 0.00 C ATOM 0 H ALA A 25 -0.870 -1.959 3.517 1.00 0.00 H new ATOM 0 HA ALA A 25 0.923 -1.915 1.409 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.894 -2.955 0.139 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.798 -3.620 1.787 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.066 -2.440 1.376 1.00 0.00 H new ATOM 341 N CYS A 26 -1.435 0.356 1.112 1.00 0.00 N ATOM 342 CA CYS A 26 -1.792 1.582 0.418 1.00 0.00 C ATOM 343 C CYS A 26 -0.635 2.572 0.567 1.00 0.00 C ATOM 344 O CYS A 26 -0.274 3.258 -0.388 1.00 0.00 O ATOM 345 CB CYS A 26 -3.109 2.162 0.936 1.00 0.00 C ATOM 346 SG CYS A 26 -4.521 1.354 0.097 1.00 0.00 S ATOM 0 H CYS A 26 -2.084 0.078 1.848 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.955 1.371 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.182 2.014 2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.137 3.237 0.759 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.380 0.949 0.985 1.00 0.00 H new ATOM 352 N ARG A 27 -0.086 2.615 1.772 1.00 0.00 N ATOM 353 CA ARG A 27 1.022 3.510 2.058 1.00 0.00 C ATOM 354 C ARG A 27 2.265 3.082 1.276 1.00 0.00 C ATOM 355 O ARG A 27 3.050 3.924 0.842 1.00 0.00 O ATOM 356 CB ARG A 27 1.348 3.523 3.553 1.00 0.00 C ATOM 357 CG ARG A 27 0.589 4.642 4.270 1.00 0.00 C ATOM 358 CD ARG A 27 0.488 4.361 5.771 1.00 0.00 C ATOM 359 NE ARG A 27 1.494 5.160 6.504 1.00 0.00 N ATOM 360 CZ ARG A 27 1.969 4.842 7.716 1.00 0.00 C ATOM 361 NH1 ARG A 27 1.532 3.738 8.338 1.00 0.00 N ATOM 362 NH2 ARG A 27 2.880 5.626 8.306 1.00 0.00 N ATOM 0 H ARG A 27 -0.388 2.044 2.562 1.00 0.00 H new ATOM 0 HA ARG A 27 0.725 4.514 1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.087 2.561 3.994 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.420 3.658 3.694 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.097 5.593 4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.411 4.738 3.846 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.513 4.604 6.128 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.645 3.299 5.962 1.00 0.00 H new ATOM 0 HE ARG A 27 1.849 6.006 6.059 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.838 3.140 7.889 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.893 3.496 9.261 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.213 6.466 7.833 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.241 5.383 9.229 1.00 0.00 H new ATOM 376 N LYS A 28 2.406 1.774 1.119 1.00 0.00 N ATOM 377 CA LYS A 28 3.540 1.224 0.397 1.00 0.00 C ATOM 378 C LYS A 28 3.563 1.799 -1.021 1.00 0.00 C ATOM 379 O LYS A 28 4.590 2.301 -1.475 1.00 0.00 O ATOM 380 CB LYS A 28 3.513 -0.305 0.440 1.00 0.00 C ATOM 381 CG LYS A 28 3.916 -0.821 1.823 1.00 0.00 C ATOM 382 CD LYS A 28 4.564 -2.204 1.725 1.00 0.00 C ATOM 383 CE LYS A 28 3.616 -3.208 1.066 1.00 0.00 C ATOM 384 NZ LYS A 28 4.234 -3.784 -0.148 1.00 0.00 N ATOM 0 H LYS A 28 1.753 1.079 1.480 1.00 0.00 H new ATOM 0 HA LYS A 28 4.475 1.516 0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.513 -0.662 0.192 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.191 -0.706 -0.314 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.611 -0.122 2.288 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.038 -0.872 2.466 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.487 -2.137 1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.835 -2.554 2.721 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.373 -4.004 1.770 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.679 -2.716 0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.499 -4.229 -0.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.701 -3.030 -0.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.938 -4.499 0.126 1.00 0.00 H new ATOM 398 N ALA A 29 2.418 1.706 -1.682 1.00 0.00 N ATOM 399 CA ALA A 29 2.294 2.210 -3.039 1.00 0.00 C ATOM 400 C ALA A 29 2.734 3.675 -3.076 1.00 0.00 C ATOM 401 O ALA A 29 3.780 3.999 -3.636 1.00 0.00 O ATOM 402 CB ALA A 29 0.856 2.020 -3.525 1.00 0.00 C ATOM 0 H ALA A 29 1.568 1.289 -1.303 1.00 0.00 H new ATOM 0 HA ALA A 29 2.942 1.654 -3.716 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.763 2.398 -4.543 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.603 0.960 -3.507 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.176 2.566 -2.872 1.00 0.00 H new ATOM 408 N VAL A 30 1.912 4.522 -2.472 1.00 0.00 N ATOM 409 CA VAL A 30 2.203 5.945 -2.430 1.00 0.00 C ATOM 410 C VAL A 30 3.699 6.148 -2.181 1.00 0.00 C ATOM 411 O VAL A 30 4.377 6.814 -2.962 1.00 0.00 O ATOM 412 CB VAL A 30 1.324 6.627 -1.379 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.586 8.134 -1.340 1.00 0.00 C ATOM 414 CG2 VAL A 30 -0.156 6.334 -1.629 1.00 0.00 C ATOM 0 H VAL A 30 1.045 4.250 -2.008 1.00 0.00 H new ATOM 0 HA VAL A 30 1.966 6.412 -3.386 1.00 0.00 H new ATOM 0 HB VAL A 30 1.587 6.216 -0.404 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.949 8.595 -0.585 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.632 8.315 -1.092 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.364 8.567 -2.315 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.759 6.830 -0.868 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.439 6.704 -2.614 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.327 5.258 -1.583 1.00 0.00 H new ATOM 424 N TYR A 31 4.170 5.561 -1.091 1.00 0.00 N ATOM 425 CA TYR A 31 5.573 5.669 -0.730 1.00 0.00 C ATOM 426 C TYR A 31 6.474 5.349 -1.925 1.00 0.00 C ATOM 427 O TYR A 31 7.148 6.232 -2.453 1.00 0.00 O ATOM 428 CB TYR A 31 5.809 4.627 0.365 1.00 0.00 C ATOM 429 CG TYR A 31 7.278 4.458 0.758 1.00 0.00 C ATOM 430 CD1 TYR A 31 8.020 5.555 1.145 1.00 0.00 C ATOM 431 CD2 TYR A 31 7.862 3.207 0.724 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.402 5.396 1.515 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.244 3.048 1.093 1.00 0.00 C ATOM 434 CZ TYR A 31 9.946 4.150 1.470 1.00 0.00 C ATOM 435 OH TYR A 31 11.252 4.000 1.819 1.00 0.00 O ATOM 0 H TYR A 31 3.605 5.009 -0.446 1.00 0.00 H new ATOM 0 HA TYR A 31 5.807 6.681 -0.401 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.237 4.909 1.249 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.421 3.666 0.027 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.564 6.534 1.170 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.282 2.348 0.421 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.993 6.246 1.821 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.713 2.075 1.071 1.00 0.00 H new ATOM 0 HH TYR A 31 11.505 3.057 1.741 1.00 0.00 H new ATOM 445 N TYR A 32 6.455 4.083 -2.316 1.00 0.00 N ATOM 446 CA TYR A 32 7.261 3.635 -3.439 1.00 0.00 C ATOM 447 C TYR A 32 7.079 4.557 -4.647 1.00 0.00 C ATOM 448 O TYR A 32 8.034 4.829 -5.374 1.00 0.00 O ATOM 449 CB TYR A 32 6.746 2.239 -3.797 1.00 0.00 C ATOM 450 CG TYR A 32 7.205 1.142 -2.834 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.548 0.982 -2.559 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.275 0.312 -2.242 1.00 0.00 C ATOM 453 CE1 TYR A 32 8.979 -0.050 -1.653 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.707 -0.721 -1.336 1.00 0.00 C ATOM 455 CZ TYR A 32 8.037 -0.851 -1.086 1.00 0.00 C ATOM 456 OH TYR A 32 8.445 -1.827 -0.230 1.00 0.00 O ATOM 0 H TYR A 32 5.894 3.354 -1.875 1.00 0.00 H new ATOM 0 HA TYR A 32 8.319 3.637 -3.177 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.656 2.259 -3.817 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.079 1.987 -4.804 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.275 1.631 -3.024 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.224 0.437 -2.458 1.00 0.00 H new ATOM 0 HE1 TYR A 32 10.027 -0.185 -1.428 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.990 -1.378 -0.866 1.00 0.00 H new ATOM 0 HH TYR A 32 7.665 -2.320 0.099 1.00 0.00 H new ATOM 466 N THR A 33 5.848 5.013 -4.823 1.00 0.00 N ATOM 467 CA THR A 33 5.529 5.899 -5.930 1.00 0.00 C ATOM 468 C THR A 33 5.729 7.359 -5.519 1.00 0.00 C ATOM 469 O THR A 33 5.169 8.264 -6.137 1.00 0.00 O ATOM 470 CB THR A 33 4.104 5.587 -6.390 1.00 0.00 C ATOM 471 OG1 THR A 33 3.282 6.090 -5.341 1.00 0.00 O ATOM 472 CG2 THR A 33 3.809 4.085 -6.406 1.00 0.00 C ATOM 0 H THR A 33 5.059 4.786 -4.218 1.00 0.00 H new ATOM 0 HA THR A 33 6.201 5.736 -6.773 1.00 0.00 H new ATOM 0 HB THR A 33 3.947 5.999 -7.387 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.846 6.387 -4.597 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.785 3.919 -6.740 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.498 3.586 -7.087 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.934 3.679 -5.402 1.00 0.00 H new ATOM 480 N GLY A 34 6.528 7.544 -4.479 1.00 0.00 N ATOM 481 CA GLY A 34 6.809 8.878 -3.978 1.00 0.00 C ATOM 482 C GLY A 34 5.568 9.769 -4.067 1.00 0.00 C ATOM 483 O GLY A 34 5.650 10.910 -4.518 1.00 0.00 O ATOM 0 H GLY A 34 6.990 6.791 -3.969 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.145 8.818 -2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.622 9.322 -4.552 1.00 0.00 H new ATOM 487 N ASN A 35 4.448 9.214 -3.628 1.00 0.00 N ATOM 488 CA ASN A 35 3.192 9.944 -3.653 1.00 0.00 C ATOM 489 C ASN A 35 3.091 10.734 -4.959 1.00 0.00 C ATOM 490 O ASN A 35 3.126 11.964 -4.949 1.00 0.00 O ATOM 491 CB ASN A 35 3.109 10.937 -2.492 1.00 0.00 C ATOM 492 CG ASN A 35 1.909 11.872 -2.654 1.00 0.00 C ATOM 493 OD1 ASN A 35 1.058 11.689 -3.509 1.00 0.00 O ATOM 494 ND2 ASN A 35 1.889 12.882 -1.789 1.00 0.00 N ATOM 0 H ASN A 35 4.384 8.268 -3.253 1.00 0.00 H new ATOM 0 HA ASN A 35 2.381 9.221 -3.568 1.00 0.00 H new ATOM 0 HB2 ASN A 35 3.027 10.395 -1.550 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.027 11.523 -2.444 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.129 13.562 -1.816 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.633 12.977 -1.098 1.00 0.00 H new ATOM 501 N SER A 36 2.968 9.996 -6.052 1.00 0.00 N ATOM 502 CA SER A 36 2.862 10.612 -7.364 1.00 0.00 C ATOM 503 C SER A 36 1.408 10.997 -7.645 1.00 0.00 C ATOM 504 O SER A 36 1.140 12.058 -8.206 1.00 0.00 O ATOM 505 CB SER A 36 3.385 9.677 -8.456 1.00 0.00 C ATOM 506 OG SER A 36 4.649 10.099 -8.959 1.00 0.00 O ATOM 0 H SER A 36 2.939 8.976 -6.056 1.00 0.00 H new ATOM 0 HA SER A 36 3.477 11.512 -7.370 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.473 8.667 -8.057 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.665 9.636 -9.273 1.00 0.00 H new ATOM 0 HG SER A 36 4.950 9.476 -9.653 1.00 0.00 H new ATOM 512 N GLY A 37 0.507 10.112 -7.243 1.00 0.00 N ATOM 513 CA GLY A 37 -0.913 10.346 -7.445 1.00 0.00 C ATOM 514 C GLY A 37 -1.717 9.064 -7.218 1.00 0.00 C ATOM 515 O GLY A 37 -1.182 7.963 -7.335 1.00 0.00 O ATOM 0 H GLY A 37 0.733 9.232 -6.779 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.258 11.122 -6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.085 10.713 -8.457 1.00 0.00 H new ATOM 519 N ALA A 38 -2.989 9.251 -6.896 1.00 0.00 N ATOM 520 CA ALA A 38 -3.872 8.123 -6.651 1.00 0.00 C ATOM 521 C ALA A 38 -3.784 7.147 -7.826 1.00 0.00 C ATOM 522 O ALA A 38 -3.388 5.995 -7.653 1.00 0.00 O ATOM 523 CB ALA A 38 -5.297 8.631 -6.421 1.00 0.00 C ATOM 0 H ALA A 38 -3.429 10.166 -6.799 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.568 7.586 -5.753 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.960 7.785 -6.237 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.311 9.297 -5.558 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.637 9.173 -7.303 1.00 0.00 H new ATOM 529 N GLU A 39 -4.159 7.643 -8.996 1.00 0.00 N ATOM 530 CA GLU A 39 -4.127 6.830 -10.199 1.00 0.00 C ATOM 531 C GLU A 39 -2.757 6.167 -10.355 1.00 0.00 C ATOM 532 O GLU A 39 -2.661 4.942 -10.427 1.00 0.00 O ATOM 533 CB GLU A 39 -4.477 7.663 -11.434 1.00 0.00 C ATOM 534 CG GLU A 39 -5.734 7.124 -12.120 1.00 0.00 C ATOM 535 CD GLU A 39 -6.326 8.163 -13.075 1.00 0.00 C ATOM 536 OE1 GLU A 39 -6.655 9.264 -12.583 1.00 0.00 O ATOM 537 OE2 GLU A 39 -6.435 7.833 -14.276 1.00 0.00 O ATOM 0 H GLU A 39 -4.487 8.599 -9.136 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.879 6.047 -10.105 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.634 8.702 -11.144 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.642 7.650 -12.135 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -5.491 6.215 -12.671 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.475 6.852 -11.368 1.00 0.00 H new ATOM 544 N ALA A 40 -1.732 7.004 -10.403 1.00 0.00 N ATOM 545 CA ALA A 40 -0.372 6.515 -10.550 1.00 0.00 C ATOM 546 C ALA A 40 -0.110 5.429 -9.505 1.00 0.00 C ATOM 547 O ALA A 40 0.155 4.279 -9.852 1.00 0.00 O ATOM 548 CB ALA A 40 0.608 7.684 -10.433 1.00 0.00 C ATOM 0 H ALA A 40 -1.816 8.019 -10.343 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.230 6.068 -11.534 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.628 7.316 -10.543 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.399 8.414 -11.215 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.496 8.156 -9.457 1.00 0.00 H new ATOM 554 N ALA A 41 -0.193 5.832 -8.245 1.00 0.00 N ATOM 555 CA ALA A 41 0.031 4.907 -7.147 1.00 0.00 C ATOM 556 C ALA A 41 -0.781 3.633 -7.385 1.00 0.00 C ATOM 557 O ALA A 41 -0.242 2.529 -7.325 1.00 0.00 O ATOM 558 CB ALA A 41 -0.326 5.589 -5.825 1.00 0.00 C ATOM 0 H ALA A 41 -0.412 6.787 -7.960 1.00 0.00 H new ATOM 0 HA ALA A 41 1.082 4.622 -7.093 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.158 4.896 -5.001 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.300 6.471 -5.690 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.374 5.887 -5.841 1.00 0.00 H new ATOM 564 N MET A 42 -2.064 3.828 -7.650 1.00 0.00 N ATOM 565 CA MET A 42 -2.956 2.708 -7.897 1.00 0.00 C ATOM 566 C MET A 42 -2.251 1.613 -8.700 1.00 0.00 C ATOM 567 O MET A 42 -2.204 0.459 -8.276 1.00 0.00 O ATOM 568 CB MET A 42 -4.186 3.194 -8.666 1.00 0.00 C ATOM 569 CG MET A 42 -5.474 2.837 -7.922 1.00 0.00 C ATOM 570 SD MET A 42 -6.884 3.084 -8.989 1.00 0.00 S ATOM 571 CE MET A 42 -7.011 1.458 -9.716 1.00 0.00 C ATOM 0 H MET A 42 -2.507 4.745 -7.699 1.00 0.00 H new ATOM 0 HA MET A 42 -3.259 2.291 -6.937 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.129 4.274 -8.805 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.199 2.745 -9.659 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.436 1.800 -7.590 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.571 3.454 -7.029 1.00 0.00 H new ATOM 0 HE1 MET A 42 -7.426 1.540 -10.721 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.021 1.004 -9.768 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.664 0.836 -9.104 1.00 0.00 H new ATOM 581 N ASN A 43 -1.721 2.013 -9.847 1.00 0.00 N ATOM 582 CA ASN A 43 -1.021 1.080 -10.713 1.00 0.00 C ATOM 583 C ASN A 43 -0.114 0.185 -9.866 1.00 0.00 C ATOM 584 O ASN A 43 -0.171 -1.039 -9.970 1.00 0.00 O ATOM 585 CB ASN A 43 -0.143 1.820 -11.725 1.00 0.00 C ATOM 586 CG ASN A 43 -0.418 1.333 -13.149 1.00 0.00 C ATOM 587 OD1 ASN A 43 -0.870 0.223 -13.376 1.00 0.00 O ATOM 588 ND2 ASN A 43 -0.120 2.222 -14.091 1.00 0.00 N ATOM 0 H ASN A 43 -1.762 2.970 -10.196 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.767 0.490 -11.246 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.332 2.892 -11.661 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.908 1.666 -11.481 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.267 1.992 -15.074 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.256 3.134 -13.831 1.00 0.00 H new ATOM 595 N TRP A 44 0.702 0.831 -9.046 1.00 0.00 N ATOM 596 CA TRP A 44 1.619 0.110 -8.181 1.00 0.00 C ATOM 597 C TRP A 44 0.812 -0.921 -7.389 1.00 0.00 C ATOM 598 O TRP A 44 1.240 -2.063 -7.232 1.00 0.00 O ATOM 599 CB TRP A 44 2.401 1.073 -7.285 1.00 0.00 C ATOM 600 CG TRP A 44 3.427 0.388 -6.380 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.756 0.325 -6.540 1.00 0.00 C ATOM 602 CD2 TRP A 44 3.152 -0.334 -5.161 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.355 -0.381 -5.517 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.349 -0.795 -4.652 1.00 0.00 C ATOM 605 CE3 TRP A 44 1.932 -0.588 -4.509 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.444 -1.538 -3.469 1.00 0.00 C ATOM 607 CZ3 TRP A 44 2.044 -1.333 -3.329 1.00 0.00 C ATOM 608 CH2 TRP A 44 3.241 -1.804 -2.803 1.00 0.00 C ATOM 0 H TRP A 44 0.747 1.847 -8.963 1.00 0.00 H new ATOM 0 HA TRP A 44 2.371 -0.415 -8.770 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.915 1.801 -7.913 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.697 1.628 -6.664 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.291 0.771 -7.366 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.353 -0.565 -5.414 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.984 -0.236 -4.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.393 -1.887 -3.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.136 -1.558 -2.789 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.244 -2.373 -1.885 1.00 0.00 H new ATOM 619 N VAL A 45 -0.343 -0.480 -6.912 1.00 0.00 N ATOM 620 CA VAL A 45 -1.215 -1.350 -6.140 1.00 0.00 C ATOM 621 C VAL A 45 -1.718 -2.484 -7.035 1.00 0.00 C ATOM 622 O VAL A 45 -1.659 -3.653 -6.656 1.00 0.00 O ATOM 623 CB VAL A 45 -2.348 -0.534 -5.515 1.00 0.00 C ATOM 624 CG1 VAL A 45 -3.221 -1.410 -4.613 1.00 0.00 C ATOM 625 CG2 VAL A 45 -1.798 0.668 -4.745 1.00 0.00 C ATOM 0 H VAL A 45 -0.695 0.468 -7.045 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.667 -1.805 -5.315 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.974 -0.156 -6.323 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -4.019 -0.806 -4.181 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.656 -2.218 -5.201 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.611 -1.831 -3.814 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.624 1.231 -4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.139 0.320 -3.950 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.239 1.311 -5.425 1.00 0.00 H new ATOM 635 N MET A 46 -2.202 -2.100 -8.207 1.00 0.00 N ATOM 636 CA MET A 46 -2.716 -3.070 -9.160 1.00 0.00 C ATOM 637 C MET A 46 -1.636 -4.083 -9.545 1.00 0.00 C ATOM 638 O MET A 46 -1.946 -5.176 -10.018 1.00 0.00 O ATOM 639 CB MET A 46 -3.206 -2.344 -10.414 1.00 0.00 C ATOM 640 CG MET A 46 -4.240 -1.273 -10.059 1.00 0.00 C ATOM 641 SD MET A 46 -5.536 -1.985 -9.058 1.00 0.00 S ATOM 642 CE MET A 46 -5.555 -0.823 -7.703 1.00 0.00 C ATOM 0 H MET A 46 -2.249 -1.130 -8.519 1.00 0.00 H new ATOM 0 HA MET A 46 -3.543 -3.607 -8.695 1.00 0.00 H new ATOM 0 HB2 MET A 46 -2.361 -1.883 -10.925 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.644 -3.062 -11.107 1.00 0.00 H new ATOM 0 HG2 MET A 46 -3.760 -0.456 -9.520 1.00 0.00 H new ATOM 0 HG3 MET A 46 -4.664 -0.849 -10.969 1.00 0.00 H new ATOM 0 HE1 MET A 46 -5.264 -1.331 -6.784 1.00 0.00 H new ATOM 0 HE2 MET A 46 -4.854 -0.014 -7.908 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.559 -0.413 -7.589 1.00 0.00 H new ATOM 652 N SER A 47 -0.391 -3.685 -9.330 1.00 0.00 N ATOM 653 CA SER A 47 0.735 -4.545 -9.649 1.00 0.00 C ATOM 654 C SER A 47 1.120 -5.379 -8.425 1.00 0.00 C ATOM 655 O SER A 47 1.699 -6.456 -8.561 1.00 0.00 O ATOM 656 CB SER A 47 1.934 -3.726 -10.131 1.00 0.00 C ATOM 657 OG SER A 47 2.459 -4.221 -11.360 1.00 0.00 O ATOM 0 H SER A 47 -0.137 -2.778 -8.939 1.00 0.00 H new ATOM 0 HA SER A 47 0.437 -5.213 -10.457 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.635 -2.685 -10.257 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.714 -3.743 -9.370 1.00 0.00 H new ATOM 0 HG SER A 47 3.222 -3.671 -11.635 1.00 0.00 H new ATOM 663 N HIS A 48 0.783 -4.850 -7.258 1.00 0.00 N ATOM 664 CA HIS A 48 1.086 -5.532 -6.012 1.00 0.00 C ATOM 665 C HIS A 48 -0.098 -6.412 -5.607 1.00 0.00 C ATOM 666 O HIS A 48 0.030 -7.633 -5.526 1.00 0.00 O ATOM 667 CB HIS A 48 1.478 -4.529 -4.925 1.00 0.00 C ATOM 668 CG HIS A 48 2.938 -4.146 -4.940 1.00 0.00 C ATOM 669 ND1 HIS A 48 3.833 -4.564 -3.970 1.00 0.00 N ATOM 670 CD2 HIS A 48 3.650 -3.382 -5.817 1.00 0.00 C ATOM 671 CE1 HIS A 48 5.026 -4.066 -4.259 1.00 0.00 C ATOM 672 NE2 HIS A 48 4.911 -3.334 -5.404 1.00 0.00 N ATOM 0 H HIS A 48 0.303 -3.957 -7.149 1.00 0.00 H new ATOM 0 HA HIS A 48 1.948 -6.184 -6.151 1.00 0.00 H new ATOM 0 HB2 HIS A 48 0.876 -3.628 -5.042 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.234 -4.951 -3.950 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.255 -2.898 -6.698 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.931 -4.214 -3.688 1.00 0.00 H new ATOM 0 HE2 HIS A 48 5.669 -2.832 -5.867 1.00 0.00 H new ATOM 680 N MET A 49 -1.225 -5.758 -5.365 1.00 0.00 N ATOM 681 CA MET A 49 -2.431 -6.466 -4.971 1.00 0.00 C ATOM 682 C MET A 49 -2.603 -7.751 -5.784 1.00 0.00 C ATOM 683 O MET A 49 -3.212 -8.711 -5.314 1.00 0.00 O ATOM 684 CB MET A 49 -3.646 -5.561 -5.183 1.00 0.00 C ATOM 685 CG MET A 49 -3.780 -5.158 -6.653 1.00 0.00 C ATOM 686 SD MET A 49 -5.239 -5.905 -7.360 1.00 0.00 S ATOM 687 CE MET A 49 -4.589 -6.414 -8.943 1.00 0.00 C ATOM 0 H MET A 49 -1.328 -4.746 -5.434 1.00 0.00 H new ATOM 0 HA MET A 49 -2.345 -6.734 -3.918 1.00 0.00 H new ATOM 0 HB2 MET A 49 -4.550 -6.078 -4.860 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.551 -4.668 -4.565 1.00 0.00 H new ATOM 0 HG2 MET A 49 -3.840 -4.073 -6.737 1.00 0.00 H new ATOM 0 HG3 MET A 49 -2.896 -5.472 -7.207 1.00 0.00 H new ATOM 0 HE1 MET A 49 -5.117 -7.304 -9.284 1.00 0.00 H new ATOM 0 HE2 MET A 49 -4.726 -5.611 -9.668 1.00 0.00 H new ATOM 0 HE3 MET A 49 -3.527 -6.637 -8.845 1.00 0.00 H new ATOM 697 N ASP A 50 -2.056 -7.728 -6.991 1.00 0.00 N ATOM 698 CA ASP A 50 -2.141 -8.878 -7.874 1.00 0.00 C ATOM 699 C ASP A 50 -1.714 -10.134 -7.111 1.00 0.00 C ATOM 700 O ASP A 50 -2.100 -11.245 -7.471 1.00 0.00 O ATOM 701 CB ASP A 50 -1.211 -8.719 -9.078 1.00 0.00 C ATOM 702 CG ASP A 50 -1.243 -9.876 -10.078 1.00 0.00 C ATOM 703 OD1 ASP A 50 -2.198 -10.678 -9.988 1.00 0.00 O ATOM 704 OD2 ASP A 50 -0.312 -9.934 -10.910 1.00 0.00 O ATOM 0 H ASP A 50 -1.552 -6.930 -7.378 1.00 0.00 H new ATOM 0 HA ASP A 50 -3.171 -8.960 -8.222 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.473 -7.799 -9.601 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.190 -8.600 -8.716 1.00 0.00 H new ATOM 709 N ASP A 51 -0.924 -9.915 -6.070 1.00 0.00 N ATOM 710 CA ASP A 51 -0.440 -11.015 -5.253 1.00 0.00 C ATOM 711 C ASP A 51 -0.952 -10.845 -3.821 1.00 0.00 C ATOM 712 O ASP A 51 -1.295 -9.738 -3.409 1.00 0.00 O ATOM 713 CB ASP A 51 1.089 -11.039 -5.209 1.00 0.00 C ATOM 714 CG ASP A 51 1.725 -12.387 -5.551 1.00 0.00 C ATOM 715 OD1 ASP A 51 0.973 -13.265 -6.028 1.00 0.00 O ATOM 716 OD2 ASP A 51 2.949 -12.510 -5.329 1.00 0.00 O ATOM 0 H ASP A 51 -0.607 -8.992 -5.774 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.802 -11.945 -5.692 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.469 -10.289 -5.902 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.413 -10.744 -4.211 1.00 0.00 H new ATOM 721 N PRO A 52 -0.987 -11.987 -3.083 1.00 0.00 N ATOM 722 CA PRO A 52 -1.451 -11.974 -1.706 1.00 0.00 C ATOM 723 C PRO A 52 -0.397 -11.366 -0.779 1.00 0.00 C ATOM 724 O PRO A 52 -0.641 -11.191 0.414 1.00 0.00 O ATOM 725 CB PRO A 52 -1.761 -13.426 -1.382 1.00 0.00 C ATOM 726 CG PRO A 52 -1.025 -14.252 -2.425 1.00 0.00 C ATOM 727 CD PRO A 52 -0.588 -13.315 -3.539 1.00 0.00 C ATOM 0 HA PRO A 52 -2.334 -11.351 -1.565 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.428 -13.681 -0.376 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.834 -13.614 -1.421 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -0.161 -14.746 -1.981 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -1.673 -15.036 -2.818 1.00 0.00 H new ATOM 0 HD2 PRO A 52 0.488 -13.370 -3.704 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -1.069 -13.571 -4.483 1.00 0.00 H new ATOM 735 N ASP A 53 0.753 -11.061 -1.361 1.00 0.00 N ATOM 736 CA ASP A 53 1.845 -10.477 -0.602 1.00 0.00 C ATOM 737 C ASP A 53 1.786 -8.953 -0.721 1.00 0.00 C ATOM 738 O ASP A 53 2.810 -8.279 -0.629 1.00 0.00 O ATOM 739 CB ASP A 53 3.200 -10.940 -1.140 1.00 0.00 C ATOM 740 CG ASP A 53 3.404 -12.457 -1.161 1.00 0.00 C ATOM 741 OD1 ASP A 53 3.678 -13.008 -0.073 1.00 0.00 O ATOM 742 OD2 ASP A 53 3.280 -13.031 -2.265 1.00 0.00 O ATOM 0 H ASP A 53 0.952 -11.208 -2.351 1.00 0.00 H new ATOM 0 HA ASP A 53 1.741 -10.795 0.436 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.321 -10.558 -2.154 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.987 -10.491 -0.534 1.00 0.00 H new ATOM 747 N PHE A 54 0.575 -8.454 -0.924 1.00 0.00 N ATOM 748 CA PHE A 54 0.368 -7.022 -1.056 1.00 0.00 C ATOM 749 C PHE A 54 -0.090 -6.409 0.269 1.00 0.00 C ATOM 750 O PHE A 54 0.388 -5.346 0.663 1.00 0.00 O ATOM 751 CB PHE A 54 -0.730 -6.824 -2.103 1.00 0.00 C ATOM 752 CG PHE A 54 -1.445 -5.474 -2.006 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.734 -4.319 -2.110 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.791 -5.430 -1.817 1.00 0.00 C ATOM 755 CE1 PHE A 54 -1.398 -3.067 -2.021 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.455 -4.177 -1.728 1.00 0.00 C ATOM 757 CZ PHE A 54 -2.744 -3.022 -1.832 1.00 0.00 C ATOM 0 H PHE A 54 -0.273 -9.016 -1.000 1.00 0.00 H new ATOM 0 HA PHE A 54 1.300 -6.537 -1.346 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.293 -6.922 -3.097 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.466 -7.622 -1.999 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.335 -4.354 -2.260 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.355 -6.347 -1.735 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.834 -2.150 -2.103 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.524 -4.142 -1.578 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.248 -2.069 -1.764 1.00 0.00 H new ATOM 767 N ALA A 55 -1.010 -7.105 0.920 1.00 0.00 N ATOM 768 CA ALA A 55 -1.537 -6.643 2.192 1.00 0.00 C ATOM 769 C ALA A 55 -0.413 -6.624 3.229 1.00 0.00 C ATOM 770 O ALA A 55 -0.452 -5.843 4.178 1.00 0.00 O ATOM 771 CB ALA A 55 -2.706 -7.536 2.616 1.00 0.00 C ATOM 0 H ALA A 55 -1.404 -7.986 0.590 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.919 -5.626 2.101 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.101 -7.189 3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.491 -7.491 1.861 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -2.360 -8.564 2.719 1.00 0.00 H new ATOM 777 N ASN A 56 0.563 -7.493 3.012 1.00 0.00 N ATOM 778 CA ASN A 56 1.697 -7.586 3.916 1.00 0.00 C ATOM 779 C ASN A 56 2.121 -6.179 4.342 1.00 0.00 C ATOM 780 O ASN A 56 1.835 -5.204 3.649 1.00 0.00 O ATOM 781 CB ASN A 56 2.893 -8.254 3.234 1.00 0.00 C ATOM 782 CG ASN A 56 2.477 -9.559 2.553 1.00 0.00 C ATOM 783 OD1 ASN A 56 1.320 -9.946 2.548 1.00 0.00 O ATOM 784 ND2 ASN A 56 3.482 -10.215 1.980 1.00 0.00 N ATOM 0 H ASN A 56 0.592 -8.139 2.223 1.00 0.00 H new ATOM 0 HA ASN A 56 1.394 -8.182 4.776 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.321 -7.575 2.497 1.00 0.00 H new ATOM 0 HB3 ASN A 56 3.670 -8.456 3.971 1.00 0.00 H new ATOM 0 HD21 ASN A 56 3.307 -11.098 1.500 1.00 0.00 H new ATOM 0 HD22 ASN A 56 4.428 -9.835 2.021 1.00 0.00 H new ATOM 791 N PRO A 57 2.814 -6.117 5.511 1.00 0.00 N ATOM 792 CA PRO A 57 3.280 -4.845 6.037 1.00 0.00 C ATOM 793 C PRO A 57 4.491 -4.337 5.252 1.00 0.00 C ATOM 794 O PRO A 57 4.941 -4.986 4.309 1.00 0.00 O ATOM 795 CB PRO A 57 3.592 -5.115 7.500 1.00 0.00 C ATOM 796 CG PRO A 57 3.733 -6.624 7.624 1.00 0.00 C ATOM 797 CD PRO A 57 3.171 -7.250 6.358 1.00 0.00 C ATOM 0 HA PRO A 57 2.537 -4.053 5.941 1.00 0.00 H new ATOM 0 HB2 PRO A 57 4.509 -4.611 7.803 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.796 -4.743 8.144 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.779 -6.900 7.754 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.196 -6.987 8.500 1.00 0.00 H new ATOM 0 HD2 PRO A 57 3.907 -7.891 5.873 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.302 -7.871 6.575 1.00 0.00 H new