USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 315 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 9 TYR OH : rot -73:sc= 0.334 USER MOD Set 1.2: A 40 LYS NZ :NH3+ 142:sc= -0.206 (180deg=-1.37!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -7.82! C(o=-7.8!,f=-11!) USER MOD Single : A 22 THR OG1 : rot -150:sc= -1.41 USER MOD Single : A 24 ASN : amide:sc= -1.79 K(o=-1.8,f=-3!) USER MOD Single : A 26 CYS SG : rot 76:sc= 1.02! USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN :FLIP amide:sc= 0 F(o=-0.99,f=0) USER MOD Single : A 29 GLN : amide:sc= -21.3! C(o=-21!,f=-27!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -165:sc=-0.000376 (180deg=-0.12) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0451 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.234 K(o=-0.23,f=-1.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -7.925 11.866 1.084 1.00 0.00 N ATOM 2 CA GLY A 6 -7.424 11.008 2.193 1.00 0.00 C ATOM 3 C GLY A 6 -8.178 9.676 2.238 1.00 0.00 C ATOM 4 O GLY A 6 -9.266 9.587 2.772 1.00 0.00 O ATOM 0 HA2 GLY A 6 -6.358 10.823 2.061 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.542 11.529 3.143 1.00 0.00 H new ATOM 8 N ASN A 7 -7.600 8.630 1.702 1.00 0.00 N ATOM 9 CA ASN A 7 -8.267 7.312 1.737 1.00 0.00 C ATOM 10 C ASN A 7 -7.345 6.302 2.404 1.00 0.00 C ATOM 11 O ASN A 7 -6.156 6.489 2.465 1.00 0.00 O ATOM 12 CB ASN A 7 -8.551 6.829 0.326 1.00 0.00 C ATOM 13 CG ASN A 7 -9.262 7.925 -0.470 1.00 0.00 C ATOM 14 OD1 ASN A 7 -10.333 8.365 -0.097 1.00 0.00 O ATOM 15 ND2 ASN A 7 -8.711 8.386 -1.559 1.00 0.00 N ATOM 0 H ASN A 7 -6.690 8.642 1.241 1.00 0.00 H new ATOM 0 HA ASN A 7 -9.202 7.409 2.290 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.619 6.556 -0.168 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.169 5.932 0.358 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.178 9.115 -2.098 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.813 8.017 -1.872 1.00 0.00 H new ATOM 22 N PHE A 8 -7.881 5.214 2.865 1.00 0.00 N ATOM 23 CA PHE A 8 -7.023 4.179 3.500 1.00 0.00 C ATOM 24 C PHE A 8 -6.805 3.065 2.486 1.00 0.00 C ATOM 25 O PHE A 8 -7.695 2.735 1.730 1.00 0.00 O ATOM 26 CB PHE A 8 -7.721 3.623 4.744 1.00 0.00 C ATOM 27 CG PHE A 8 -7.384 4.487 5.937 1.00 0.00 C ATOM 28 CD1 PHE A 8 -8.057 5.700 6.134 1.00 0.00 C ATOM 29 CD2 PHE A 8 -6.400 4.078 6.843 1.00 0.00 C ATOM 30 CE1 PHE A 8 -7.745 6.501 7.238 1.00 0.00 C ATOM 31 CE2 PHE A 8 -6.088 4.879 7.947 1.00 0.00 C ATOM 32 CZ PHE A 8 -6.761 6.091 8.145 1.00 0.00 C ATOM 0 H PHE A 8 -8.876 4.994 2.831 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.067 4.608 3.802 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.800 3.601 4.590 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.404 2.596 4.924 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.816 6.017 5.434 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.881 3.143 6.690 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.264 7.436 7.390 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.328 4.563 8.646 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.521 6.709 8.997 1.00 0.00 H new ATOM 42 N TYR A 9 -5.637 2.490 2.431 1.00 0.00 N ATOM 43 CA TYR A 9 -5.430 1.416 1.418 1.00 0.00 C ATOM 44 C TYR A 9 -4.635 0.248 1.978 1.00 0.00 C ATOM 45 O TYR A 9 -3.450 0.351 2.205 1.00 0.00 O ATOM 46 CB TYR A 9 -4.688 1.971 0.210 1.00 0.00 C ATOM 47 CG TYR A 9 -5.478 1.626 -1.018 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.775 0.288 -1.281 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.932 2.632 -1.876 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.527 -0.050 -2.404 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.689 2.295 -3.002 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.989 0.953 -3.267 1.00 0.00 C ATOM 53 OH TYR A 9 -7.740 0.622 -4.377 1.00 0.00 O ATOM 0 H TYR A 9 -4.837 2.708 3.025 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.418 1.057 1.130 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.572 3.051 0.297 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.686 1.546 0.150 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.422 -0.485 -0.614 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.699 3.666 -1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.754 -1.086 -2.610 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.042 3.069 -3.667 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.160 0.218 -5.056 1.00 0.00 H new ATOM 63 N ALA A 10 -5.264 -0.885 2.135 1.00 0.00 N ATOM 64 CA ALA A 10 -4.517 -2.078 2.614 1.00 0.00 C ATOM 65 C ALA A 10 -3.795 -2.633 1.396 1.00 0.00 C ATOM 66 O ALA A 10 -4.331 -3.424 0.647 1.00 0.00 O ATOM 67 CB ALA A 10 -5.492 -3.121 3.160 1.00 0.00 C ATOM 0 H ALA A 10 -6.257 -1.034 1.953 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.822 -1.822 3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.936 -3.991 3.509 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.055 -2.694 3.990 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.181 -3.423 2.371 1.00 0.00 H new ATOM 73 N VAL A 11 -2.608 -2.163 1.151 1.00 0.00 N ATOM 74 CA VAL A 11 -1.881 -2.593 -0.069 1.00 0.00 C ATOM 75 C VAL A 11 -0.746 -3.562 0.234 1.00 0.00 C ATOM 76 O VAL A 11 -0.221 -3.612 1.330 1.00 0.00 O ATOM 77 CB VAL A 11 -1.283 -1.361 -0.724 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.812 -1.734 -2.117 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.341 -0.263 -0.807 1.00 0.00 C ATOM 0 H VAL A 11 -2.110 -1.499 1.744 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.594 -3.104 -0.716 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.441 -0.994 -0.137 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.379 -0.859 -2.601 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.060 -2.520 -2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.658 -2.092 -2.703 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.911 0.621 -1.277 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.185 -0.615 -1.400 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.683 -0.010 0.197 1.00 0.00 H new ATOM 89 N ARG A 12 -0.351 -4.321 -0.758 1.00 0.00 N ATOM 90 CA ARG A 12 0.758 -5.272 -0.568 1.00 0.00 C ATOM 91 C ARG A 12 1.333 -5.698 -1.925 1.00 0.00 C ATOM 92 O ARG A 12 1.676 -6.845 -2.133 1.00 0.00 O ATOM 93 CB ARG A 12 0.227 -6.482 0.190 1.00 0.00 C ATOM 94 CG ARG A 12 -0.656 -7.346 -0.723 1.00 0.00 C ATOM 95 CD ARG A 12 -0.558 -8.809 -0.290 1.00 0.00 C ATOM 96 NE ARG A 12 0.143 -9.594 -1.345 1.00 0.00 N ATOM 97 CZ ARG A 12 0.695 -10.739 -1.050 1.00 0.00 C ATOM 98 NH1 ARG A 12 -0.052 -11.765 -0.745 1.00 0.00 N ATOM 99 NH2 ARG A 12 1.995 -10.860 -1.063 1.00 0.00 N ATOM 0 H ARG A 12 -0.759 -4.314 -1.693 1.00 0.00 H new ATOM 0 HA ARG A 12 1.560 -4.801 0.001 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.060 -7.076 0.568 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.348 -6.152 1.055 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.691 -7.009 -0.671 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.338 -7.240 -1.760 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.018 -8.885 0.654 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.555 -9.217 -0.120 1.00 0.00 H new ATOM 0 HE ARG A 12 0.191 -9.236 -2.299 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.068 -11.672 -0.737 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.380 -12.660 -0.515 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.579 -10.059 -1.304 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.426 -11.755 -0.832 1.00 0.00 H new ATOM 195 N GLY A 18 1.285 -2.703 3.623 1.00 0.00 N ATOM 196 CA GLY A 18 0.894 -1.766 4.711 1.00 0.00 C ATOM 197 C GLY A 18 -0.389 -1.042 4.321 1.00 0.00 C ATOM 198 O GLY A 18 -0.870 -1.166 3.211 1.00 0.00 O ATOM 0 HA2 GLY A 18 0.747 -2.314 5.642 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.692 -1.045 4.889 1.00 0.00 H new ATOM 202 N ILE A 19 -0.959 -0.294 5.223 1.00 0.00 N ATOM 203 CA ILE A 19 -2.209 0.416 4.898 1.00 0.00 C ATOM 204 C ILE A 19 -1.964 1.921 4.801 1.00 0.00 C ATOM 205 O ILE A 19 -1.554 2.560 5.750 1.00 0.00 O ATOM 206 CB ILE A 19 -3.253 0.132 5.971 1.00 0.00 C ATOM 207 CG1 ILE A 19 -3.223 -1.361 6.299 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.638 0.518 5.446 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.448 -1.738 7.124 1.00 0.00 C ATOM 0 H ILE A 19 -0.607 -0.148 6.169 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.571 0.061 3.933 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.037 0.712 6.868 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.201 -1.944 5.378 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.314 -1.602 6.851 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.387 0.316 6.212 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.650 1.579 5.198 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.865 -0.066 4.554 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.419 -2.803 7.353 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.451 -1.167 8.052 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.352 -1.514 6.557 1.00 0.00 H new ATOM 221 N TYR A 20 -2.226 2.492 3.658 1.00 0.00 N ATOM 222 CA TYR A 20 -2.027 3.957 3.489 1.00 0.00 C ATOM 223 C TYR A 20 -3.238 4.688 4.040 1.00 0.00 C ATOM 224 O TYR A 20 -4.178 4.082 4.518 1.00 0.00 O ATOM 225 CB TYR A 20 -1.930 4.294 2.016 1.00 0.00 C ATOM 226 CG TYR A 20 -0.769 3.543 1.387 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.546 3.914 1.692 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.007 2.490 0.493 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.621 3.234 1.104 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.067 1.810 -0.096 1.00 0.00 C ATOM 231 CZ TYR A 20 1.380 2.183 0.210 1.00 0.00 C ATOM 232 OH TYR A 20 2.440 1.516 -0.371 1.00 0.00 O ATOM 0 H TYR A 20 -2.571 2.004 2.831 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.116 4.251 4.010 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.860 4.031 1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.791 5.368 1.888 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.732 4.725 2.381 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.021 2.202 0.258 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.635 3.520 1.340 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.118 0.999 -0.785 1.00 0.00 H new ATOM 0 HH TYR A 20 2.099 0.814 -0.964 1.00 0.00 H new ATOM 242 N ASN A 21 -3.217 5.988 3.980 1.00 0.00 N ATOM 243 CA ASN A 21 -4.341 6.771 4.507 1.00 0.00 C ATOM 244 C ASN A 21 -4.241 8.188 3.942 1.00 0.00 C ATOM 245 O ASN A 21 -4.044 9.151 4.659 1.00 0.00 O ATOM 246 CB ASN A 21 -4.161 6.763 5.999 1.00 0.00 C ATOM 247 CG ASN A 21 -4.989 7.872 6.653 1.00 0.00 C ATOM 248 OD1 ASN A 21 -6.076 8.179 6.206 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.516 8.491 7.700 1.00 0.00 N ATOM 0 H ASN A 21 -2.456 6.538 3.582 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.318 6.372 4.236 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.460 5.795 6.401 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.107 6.898 6.243 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.059 9.232 8.143 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.603 8.233 8.076 1.00 0.00 H new ATOM 256 N THR A 22 -4.345 8.314 2.648 1.00 0.00 N ATOM 257 CA THR A 22 -4.228 9.644 2.014 1.00 0.00 C ATOM 258 C THR A 22 -4.838 9.592 0.619 1.00 0.00 C ATOM 259 O THR A 22 -4.985 8.531 0.051 1.00 0.00 O ATOM 260 CB THR A 22 -2.748 9.999 1.896 1.00 0.00 C ATOM 261 OG1 THR A 22 -2.023 9.356 2.936 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.571 11.507 2.007 1.00 0.00 C ATOM 0 H THR A 22 -4.508 7.541 2.002 1.00 0.00 H new ATOM 0 HA THR A 22 -4.749 10.390 2.614 1.00 0.00 H new ATOM 0 HB THR A 22 -2.372 9.664 0.929 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.243 9.899 3.175 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.513 11.756 1.922 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.125 11.998 1.207 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.948 11.848 2.971 1.00 0.00 H new ATOM 270 N TRP A 23 -5.171 10.709 0.037 1.00 0.00 N ATOM 271 CA TRP A 23 -5.702 10.649 -1.348 1.00 0.00 C ATOM 272 C TRP A 23 -4.488 10.458 -2.250 1.00 0.00 C ATOM 273 O TRP A 23 -4.466 9.621 -3.131 1.00 0.00 O ATOM 274 CB TRP A 23 -6.434 11.940 -1.730 1.00 0.00 C ATOM 275 CG TRP A 23 -6.591 11.978 -3.217 1.00 0.00 C ATOM 276 CD1 TRP A 23 -7.652 11.491 -3.902 1.00 0.00 C ATOM 277 CD2 TRP A 23 -5.669 12.502 -4.213 1.00 0.00 C ATOM 278 NE1 TRP A 23 -7.438 11.684 -5.254 1.00 0.00 N ATOM 279 CE2 TRP A 23 -6.228 12.305 -5.497 1.00 0.00 C ATOM 280 CE3 TRP A 23 -4.413 13.127 -4.125 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -5.563 12.710 -6.654 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -3.741 13.537 -5.287 1.00 0.00 C ATOM 283 CH2 TRP A 23 -4.315 13.329 -6.549 1.00 0.00 C ATOM 0 H TRP A 23 -5.101 11.639 0.450 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.425 9.839 -1.446 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.410 11.979 -1.246 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.873 12.809 -1.387 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.523 11.027 -3.464 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -8.093 11.402 -5.983 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.962 13.293 -3.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.009 12.546 -7.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.776 14.016 -5.208 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.793 13.647 -7.439 1.00 0.00 H new ATOM 294 N ASN A 24 -3.466 11.235 -2.005 1.00 0.00 N ATOM 295 CA ASN A 24 -2.224 11.127 -2.800 1.00 0.00 C ATOM 296 C ASN A 24 -1.654 9.725 -2.630 1.00 0.00 C ATOM 297 O ASN A 24 -1.477 8.989 -3.579 1.00 0.00 O ATOM 298 CB ASN A 24 -1.206 12.149 -2.297 1.00 0.00 C ATOM 299 CG ASN A 24 -1.356 13.455 -3.077 1.00 0.00 C ATOM 300 OD1 ASN A 24 -0.993 13.529 -4.234 1.00 0.00 O ATOM 301 ND2 ASN A 24 -1.877 14.497 -2.489 1.00 0.00 N ATOM 0 H ASN A 24 -3.446 11.948 -1.276 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.440 11.319 -3.851 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.355 12.331 -1.233 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.195 11.758 -2.415 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.979 15.373 -3.001 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.182 14.435 -1.518 1.00 0.00 H new ATOM 308 N GLU A 25 -1.372 9.352 -1.414 1.00 0.00 N ATOM 309 CA GLU A 25 -0.820 8.001 -1.159 1.00 0.00 C ATOM 310 C GLU A 25 -1.656 6.969 -1.911 1.00 0.00 C ATOM 311 O GLU A 25 -1.153 5.960 -2.358 1.00 0.00 O ATOM 312 CB GLU A 25 -0.877 7.709 0.340 1.00 0.00 C ATOM 313 CG GLU A 25 0.105 8.618 1.080 1.00 0.00 C ATOM 314 CD GLU A 25 1.463 8.587 0.375 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.058 7.522 0.326 1.00 0.00 O ATOM 316 OE2 GLU A 25 1.885 9.627 -0.102 1.00 0.00 O ATOM 0 H GLU A 25 -1.502 9.930 -0.584 1.00 0.00 H new ATOM 0 HA GLU A 25 0.214 7.953 -1.500 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.888 7.870 0.713 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.631 6.664 0.526 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.278 9.638 1.108 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.213 8.289 2.114 1.00 0.00 H new ATOM 323 N CYS A 26 -2.933 7.200 -2.046 1.00 0.00 N ATOM 324 CA CYS A 26 -3.788 6.215 -2.767 1.00 0.00 C ATOM 325 C CYS A 26 -3.379 6.162 -4.232 1.00 0.00 C ATOM 326 O CYS A 26 -3.181 5.113 -4.809 1.00 0.00 O ATOM 327 CB CYS A 26 -5.253 6.618 -2.627 1.00 0.00 C ATOM 328 SG CYS A 26 -6.275 5.585 -3.707 1.00 0.00 S ATOM 0 H CYS A 26 -3.419 8.023 -1.691 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.657 5.223 -2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.574 6.507 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.378 7.669 -2.888 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.405 4.403 -3.181 1.00 0.00 H new ATOM 334 N LYS A 27 -3.235 7.279 -4.837 1.00 0.00 N ATOM 335 CA LYS A 27 -2.816 7.300 -6.241 1.00 0.00 C ATOM 336 C LYS A 27 -1.310 7.042 -6.297 1.00 0.00 C ATOM 337 O LYS A 27 -0.829 6.242 -7.071 1.00 0.00 O ATOM 338 CB LYS A 27 -3.163 8.669 -6.783 1.00 0.00 C ATOM 339 CG LYS A 27 -4.372 8.561 -7.713 1.00 0.00 C ATOM 340 CD LYS A 27 -5.575 9.252 -7.069 1.00 0.00 C ATOM 341 CE LYS A 27 -6.865 8.666 -7.645 1.00 0.00 C ATOM 342 NZ LYS A 27 -7.338 9.522 -8.767 1.00 0.00 N ATOM 0 H LYS A 27 -3.391 8.195 -4.416 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.313 6.535 -6.838 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.383 9.351 -5.962 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.312 9.084 -7.323 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.147 9.022 -8.675 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.602 7.513 -7.907 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.551 9.115 -5.988 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.535 10.325 -7.255 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.690 7.649 -7.997 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.629 8.608 -6.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.215 9.125 -9.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.520 10.484 -8.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.610 9.555 -9.509 1.00 0.00 H new ATOM 356 N ASN A 28 -0.564 7.704 -5.455 1.00 0.00 N ATOM 357 CA ASN A 28 0.908 7.491 -5.435 1.00 0.00 C ATOM 358 C ASN A 28 1.191 5.999 -5.264 1.00 0.00 C ATOM 359 O ASN A 28 2.010 5.426 -5.955 1.00 0.00 O ATOM 360 CB ASN A 28 1.510 8.262 -4.259 1.00 0.00 C ATOM 361 CG ASN A 28 3.018 8.016 -4.204 1.00 0.00 C ATOM 362 OD1 ASN A 28 3.674 7.819 -5.313 1.00 0.00 O flip ATOM 363 ND2 ASN A 28 3.605 8.003 -3.139 1.00 0.00 N flip ATOM 0 H ASN A 28 -0.913 8.384 -4.780 1.00 0.00 H new ATOM 0 HA ASN A 28 1.349 7.845 -6.367 1.00 0.00 H new ATOM 0 HB2 ASN A 28 1.309 9.328 -4.368 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.045 7.944 -3.326 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.091 8.157 -2.272 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.611 7.838 -3.113 1.00 0.00 H new ATOM 370 N GLN A 29 0.506 5.362 -4.352 1.00 0.00 N ATOM 371 CA GLN A 29 0.719 3.906 -4.140 1.00 0.00 C ATOM 372 C GLN A 29 0.220 3.159 -5.378 1.00 0.00 C ATOM 373 O GLN A 29 0.814 2.192 -5.812 1.00 0.00 O ATOM 374 CB GLN A 29 -0.058 3.442 -2.897 1.00 0.00 C ATOM 375 CG GLN A 29 -1.538 3.328 -3.251 1.00 0.00 C ATOM 376 CD GLN A 29 -2.394 3.154 -1.997 1.00 0.00 C ATOM 377 OE1 GLN A 29 -3.118 2.186 -1.873 1.00 0.00 O ATOM 378 NE2 GLN A 29 -2.355 4.057 -1.062 1.00 0.00 N ATOM 0 H GLN A 29 -0.193 5.791 -3.745 1.00 0.00 H new ATOM 0 HA GLN A 29 1.778 3.700 -3.984 1.00 0.00 H new ATOM 0 HB2 GLN A 29 0.322 2.480 -2.553 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.080 4.150 -2.080 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.855 4.220 -3.790 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.691 2.481 -3.919 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.748 4.870 -1.164 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.931 3.952 -0.227 1.00 0.00 H new ATOM 387 N VAL A 30 -0.873 3.598 -5.948 1.00 0.00 N ATOM 388 CA VAL A 30 -1.403 2.902 -7.152 1.00 0.00 C ATOM 389 C VAL A 30 -1.962 3.917 -8.154 1.00 0.00 C ATOM 390 O VAL A 30 -3.159 4.053 -8.314 1.00 0.00 O ATOM 391 CB VAL A 30 -2.502 1.938 -6.718 1.00 0.00 C ATOM 392 CG1 VAL A 30 -1.885 0.814 -5.882 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.529 2.686 -5.870 1.00 0.00 C ATOM 0 H VAL A 30 -1.416 4.402 -5.633 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.597 2.352 -7.638 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.989 1.520 -7.599 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.667 0.122 -5.569 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.146 0.280 -6.479 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.402 1.238 -5.002 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.315 1.998 -5.559 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.040 3.100 -4.988 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.966 3.494 -6.456 1.00 0.00 H new ATOM 403 N ASP A 31 -1.102 4.620 -8.842 1.00 0.00 N ATOM 404 CA ASP A 31 -1.579 5.615 -9.844 1.00 0.00 C ATOM 405 C ASP A 31 -1.112 5.181 -11.235 1.00 0.00 C ATOM 406 O ASP A 31 -0.007 5.470 -11.649 1.00 0.00 O ATOM 407 CB ASP A 31 -1.002 6.996 -9.521 1.00 0.00 C ATOM 408 CG ASP A 31 -1.211 7.930 -10.713 1.00 0.00 C ATOM 409 OD1 ASP A 31 -2.344 8.062 -11.145 1.00 0.00 O ATOM 410 OD2 ASP A 31 -0.234 8.498 -11.174 1.00 0.00 O ATOM 0 H ASP A 31 -0.089 4.547 -8.753 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.667 5.669 -9.816 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.487 7.406 -8.635 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.061 6.913 -9.293 1.00 0.00 H new ATOM 415 N GLY A 32 -1.944 4.482 -11.955 1.00 0.00 N ATOM 416 CA GLY A 32 -1.546 4.022 -13.314 1.00 0.00 C ATOM 417 C GLY A 32 -1.467 2.495 -13.329 1.00 0.00 C ATOM 418 O GLY A 32 -0.994 1.897 -14.276 1.00 0.00 O ATOM 0 H GLY A 32 -2.882 4.209 -11.661 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.269 4.367 -14.053 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.581 4.450 -13.587 1.00 0.00 H new ATOM 422 N TYR A 33 -1.923 1.859 -12.286 1.00 0.00 N ATOM 423 CA TYR A 33 -1.875 0.381 -12.232 1.00 0.00 C ATOM 424 C TYR A 33 -3.269 -0.187 -12.507 1.00 0.00 C ATOM 425 O TYR A 33 -4.205 0.056 -11.771 1.00 0.00 O ATOM 426 CB TYR A 33 -1.393 -0.062 -10.849 1.00 0.00 C ATOM 427 CG TYR A 33 0.012 0.441 -10.623 1.00 0.00 C ATOM 428 CD1 TYR A 33 0.264 1.817 -10.581 1.00 0.00 C ATOM 429 CD2 TYR A 33 1.062 -0.469 -10.459 1.00 0.00 C ATOM 430 CE1 TYR A 33 1.568 2.283 -10.375 1.00 0.00 C ATOM 431 CE2 TYR A 33 2.367 -0.004 -10.252 1.00 0.00 C ATOM 432 CZ TYR A 33 2.620 1.374 -10.209 1.00 0.00 C ATOM 433 OH TYR A 33 3.905 1.833 -10.004 1.00 0.00 O ATOM 0 H TYR A 33 -2.329 2.308 -11.465 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.184 0.009 -12.988 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.059 0.326 -10.078 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.418 -1.149 -10.774 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.547 2.519 -10.707 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.866 -1.531 -10.492 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.763 3.345 -10.344 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.177 -0.707 -10.126 1.00 0.00 H new ATOM 0 HH TYR A 33 4.513 1.071 -9.907 1.00 0.00 H new ATOM 443 N GLY A 34 -3.417 -0.934 -13.568 1.00 0.00 N ATOM 444 CA GLY A 34 -4.753 -1.506 -13.901 1.00 0.00 C ATOM 445 C GLY A 34 -5.081 -2.685 -12.978 1.00 0.00 C ATOM 446 O GLY A 34 -6.093 -2.691 -12.305 1.00 0.00 O ATOM 0 H GLY A 34 -2.669 -1.173 -14.219 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.519 -0.736 -13.803 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.764 -1.836 -14.940 1.00 0.00 H new ATOM 450 N GLY A 35 -4.248 -3.691 -12.952 1.00 0.00 N ATOM 451 CA GLY A 35 -4.538 -4.870 -12.084 1.00 0.00 C ATOM 452 C GLY A 35 -3.590 -4.897 -10.883 1.00 0.00 C ATOM 453 O GLY A 35 -3.288 -5.944 -10.346 1.00 0.00 O ATOM 0 H GLY A 35 -3.384 -3.748 -13.491 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.571 -4.829 -11.739 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.430 -5.789 -12.661 1.00 0.00 H new ATOM 457 N ALA A 36 -3.121 -3.761 -10.449 1.00 0.00 N ATOM 458 CA ALA A 36 -2.200 -3.741 -9.277 1.00 0.00 C ATOM 459 C ALA A 36 -2.856 -4.457 -8.104 1.00 0.00 C ATOM 460 O ALA A 36 -4.028 -4.777 -8.134 1.00 0.00 O ATOM 461 CB ALA A 36 -1.933 -2.301 -8.849 1.00 0.00 C ATOM 0 H ALA A 36 -3.334 -2.849 -10.852 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.268 -4.232 -9.559 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.259 -2.295 -7.992 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.476 -1.755 -9.674 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.873 -1.823 -8.575 1.00 0.00 H new ATOM 467 N ILE A 37 -2.121 -4.677 -7.052 1.00 0.00 N ATOM 468 CA ILE A 37 -2.724 -5.329 -5.866 1.00 0.00 C ATOM 469 C ILE A 37 -3.006 -4.255 -4.828 1.00 0.00 C ATOM 470 O ILE A 37 -2.167 -3.426 -4.542 1.00 0.00 O ATOM 471 CB ILE A 37 -1.773 -6.373 -5.260 1.00 0.00 C ATOM 472 CG1 ILE A 37 -2.606 -7.529 -4.710 1.00 0.00 C ATOM 473 CG2 ILE A 37 -0.970 -5.752 -4.106 1.00 0.00 C ATOM 474 CD1 ILE A 37 -3.522 -6.998 -3.603 1.00 0.00 C ATOM 0 H ILE A 37 -1.134 -4.434 -6.965 1.00 0.00 H new ATOM 0 HA ILE A 37 -3.639 -5.838 -6.168 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.084 -6.723 -6.029 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.199 -7.979 -5.506 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.954 -8.310 -4.318 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.300 -6.501 -3.685 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.385 -4.912 -4.480 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.655 -5.402 -3.333 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.122 -7.816 -3.203 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.917 -6.568 -2.805 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.180 -6.232 -4.012 1.00 0.00 H new ATOM 486 N TYR A 38 -4.153 -4.274 -4.243 1.00 0.00 N ATOM 487 CA TYR A 38 -4.444 -3.262 -3.209 1.00 0.00 C ATOM 488 C TYR A 38 -5.887 -3.388 -2.716 1.00 0.00 C ATOM 489 O TYR A 38 -6.831 -3.306 -3.478 1.00 0.00 O ATOM 490 CB TYR A 38 -4.214 -1.884 -3.804 1.00 0.00 C ATOM 491 CG TYR A 38 -4.891 -1.786 -5.155 1.00 0.00 C ATOM 492 CD1 TYR A 38 -6.239 -1.422 -5.244 1.00 0.00 C ATOM 493 CD2 TYR A 38 -4.163 -2.050 -6.318 1.00 0.00 C ATOM 494 CE1 TYR A 38 -6.859 -1.319 -6.491 1.00 0.00 C ATOM 495 CE2 TYR A 38 -4.784 -1.951 -7.570 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.133 -1.586 -7.657 1.00 0.00 C ATOM 497 OH TYR A 38 -6.744 -1.485 -8.891 1.00 0.00 O ATOM 0 H TYR A 38 -4.901 -4.941 -4.432 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.785 -3.417 -2.355 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.607 -1.119 -3.134 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.145 -1.697 -3.909 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.802 -1.220 -4.345 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.122 -2.330 -6.252 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.899 -1.033 -6.555 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.222 -2.156 -8.469 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.098 -1.703 -9.595 1.00 0.00 H new ATOM 507 N LYS A 39 -6.059 -3.575 -1.433 1.00 0.00 N ATOM 508 CA LYS A 39 -7.431 -3.693 -0.865 1.00 0.00 C ATOM 509 C LYS A 39 -7.849 -2.329 -0.316 1.00 0.00 C ATOM 510 O LYS A 39 -7.586 -1.998 0.824 1.00 0.00 O ATOM 511 CB LYS A 39 -7.427 -4.724 0.267 1.00 0.00 C ATOM 512 CG LYS A 39 -7.932 -6.066 -0.265 1.00 0.00 C ATOM 513 CD LYS A 39 -7.101 -6.476 -1.482 1.00 0.00 C ATOM 514 CE LYS A 39 -7.422 -7.923 -1.856 1.00 0.00 C ATOM 515 NZ LYS A 39 -6.740 -8.847 -0.906 1.00 0.00 N ATOM 0 H LYS A 39 -5.303 -3.651 -0.753 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.131 -4.014 -1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.420 -4.835 0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.061 -4.383 1.086 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.860 -6.828 0.511 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.984 -5.988 -0.539 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.317 -5.816 -2.322 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.039 -6.374 -1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.499 -8.086 -1.828 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.095 -8.127 -2.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.743 -9.811 -1.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.759 -8.535 -0.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.242 -8.841 0.005 1.00 0.00 H new ATOM 529 N LYS A 40 -8.478 -1.527 -1.127 1.00 0.00 N ATOM 530 CA LYS A 40 -8.893 -0.175 -0.664 1.00 0.00 C ATOM 531 C LYS A 40 -9.554 -0.262 0.708 1.00 0.00 C ATOM 532 O LYS A 40 -10.116 -1.272 1.080 1.00 0.00 O ATOM 533 CB LYS A 40 -9.874 0.432 -1.663 1.00 0.00 C ATOM 534 CG LYS A 40 -9.372 1.812 -2.073 1.00 0.00 C ATOM 535 CD LYS A 40 -10.448 2.859 -1.777 1.00 0.00 C ATOM 536 CE LYS A 40 -10.603 3.789 -2.981 1.00 0.00 C ATOM 537 NZ LYS A 40 -10.956 2.987 -4.187 1.00 0.00 N ATOM 0 H LYS A 40 -8.723 -1.750 -2.092 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.007 0.456 -0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.966 -0.211 -2.538 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.866 0.509 -1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.457 2.053 -1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.125 1.820 -3.135 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.397 2.369 -1.559 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.176 3.435 -0.892 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.378 4.530 -2.784 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.676 4.336 -3.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.643 3.513 -4.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.099 2.807 -4.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -11.373 2.081 -3.892 1.00 0.00 H new ATOM 551 N PHE A 41 -9.479 0.798 1.464 1.00 0.00 N ATOM 552 CA PHE A 41 -10.088 0.794 2.817 1.00 0.00 C ATOM 553 C PHE A 41 -10.353 2.220 3.284 1.00 0.00 C ATOM 554 O PHE A 41 -9.777 3.177 2.795 1.00 0.00 O ATOM 555 CB PHE A 41 -9.140 0.128 3.789 1.00 0.00 C ATOM 556 CG PHE A 41 -9.653 -1.258 4.087 1.00 0.00 C ATOM 557 CD1 PHE A 41 -10.856 -1.416 4.784 1.00 0.00 C ATOM 558 CD2 PHE A 41 -8.938 -2.381 3.656 1.00 0.00 C ATOM 559 CE1 PHE A 41 -11.345 -2.698 5.053 1.00 0.00 C ATOM 560 CE2 PHE A 41 -9.429 -3.665 3.924 1.00 0.00 C ATOM 561 CZ PHE A 41 -10.633 -3.824 4.623 1.00 0.00 C ATOM 0 H PHE A 41 -9.019 1.669 1.199 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.031 0.250 2.776 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.137 0.077 3.365 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.069 0.711 4.707 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.407 -0.548 5.114 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.010 -2.258 3.118 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.272 -2.820 5.593 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.879 -4.533 3.592 1.00 0.00 H new ATOM 0 HZ PHE A 41 -11.011 -4.814 4.830 1.00 0.00 H new ATOM 571 N ASN A 42 -11.224 2.357 4.236 1.00 0.00 N ATOM 572 CA ASN A 42 -11.556 3.695 4.769 1.00 0.00 C ATOM 573 C ASN A 42 -11.625 3.605 6.291 1.00 0.00 C ATOM 574 O ASN A 42 -12.339 4.339 6.943 1.00 0.00 O ATOM 575 CB ASN A 42 -12.909 4.094 4.213 1.00 0.00 C ATOM 576 CG ASN A 42 -12.791 5.432 3.479 1.00 0.00 C ATOM 577 OD1 ASN A 42 -12.602 5.465 2.280 1.00 0.00 O ATOM 578 ND2 ASN A 42 -12.894 6.543 4.155 1.00 0.00 N ATOM 0 H ASN A 42 -11.727 1.585 4.673 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.806 4.433 4.485 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.274 3.325 3.532 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.636 4.175 5.021 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -12.816 7.440 3.676 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -13.053 6.514 5.162 1.00 0.00 H new ATOM 585 N SER A 43 -10.883 2.693 6.855 1.00 0.00 N ATOM 586 CA SER A 43 -10.885 2.519 8.328 1.00 0.00 C ATOM 587 C SER A 43 -9.669 1.683 8.717 1.00 0.00 C ATOM 588 O SER A 43 -9.727 0.470 8.759 1.00 0.00 O ATOM 589 CB SER A 43 -12.163 1.799 8.758 1.00 0.00 C ATOM 590 OG SER A 43 -11.914 1.070 9.953 1.00 0.00 O ATOM 0 H SER A 43 -10.269 2.055 6.349 1.00 0.00 H new ATOM 0 HA SER A 43 -10.844 3.491 8.820 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.964 2.521 8.919 1.00 0.00 H new ATOM 0 HB3 SER A 43 -12.496 1.124 7.970 1.00 0.00 H new ATOM 0 HG SER A 43 -12.733 0.609 10.231 1.00 0.00 H new ATOM 596 N TYR A 44 -8.568 2.331 8.985 1.00 0.00 N ATOM 597 CA TYR A 44 -7.319 1.605 9.367 1.00 0.00 C ATOM 598 C TYR A 44 -7.657 0.374 10.216 1.00 0.00 C ATOM 599 O TYR A 44 -6.951 -0.614 10.198 1.00 0.00 O ATOM 600 CB TYR A 44 -6.430 2.550 10.181 1.00 0.00 C ATOM 601 CG TYR A 44 -4.972 2.249 9.917 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.588 1.001 9.413 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.001 3.224 10.184 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.236 0.727 9.175 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.649 2.949 9.945 1.00 0.00 C ATOM 606 CZ TYR A 44 -2.267 1.700 9.441 1.00 0.00 C ATOM 607 OH TYR A 44 -0.935 1.428 9.206 1.00 0.00 O ATOM 0 H TYR A 44 -8.478 3.347 8.955 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.801 1.279 8.465 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.649 3.585 9.918 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.646 2.439 11.244 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.335 0.249 9.208 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.296 4.187 10.574 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.941 -0.236 8.786 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.901 3.701 10.149 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.395 2.211 9.443 1.00 0.00 H new ATOM 617 N GLU A 45 -8.727 0.428 10.957 1.00 0.00 N ATOM 618 CA GLU A 45 -9.110 -0.737 11.808 1.00 0.00 C ATOM 619 C GLU A 45 -9.586 -1.893 10.926 1.00 0.00 C ATOM 620 O GLU A 45 -9.281 -3.044 11.182 1.00 0.00 O ATOM 621 CB GLU A 45 -10.235 -0.323 12.761 1.00 0.00 C ATOM 622 CG GLU A 45 -9.643 0.432 13.954 1.00 0.00 C ATOM 623 CD GLU A 45 -9.383 -0.544 15.103 1.00 0.00 C ATOM 624 OE1 GLU A 45 -10.337 -1.146 15.570 1.00 0.00 O ATOM 625 OE2 GLU A 45 -8.237 -0.671 15.499 1.00 0.00 O ATOM 0 H GLU A 45 -9.356 1.229 11.012 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.243 -1.061 12.384 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.954 0.308 12.239 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.776 -1.204 13.107 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.714 0.922 13.662 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.328 1.216 14.277 1.00 0.00 H new ATOM 632 N GLN A 46 -10.317 -1.606 9.882 1.00 0.00 N ATOM 633 CA GLN A 46 -10.789 -2.689 8.999 1.00 0.00 C ATOM 634 C GLN A 46 -9.619 -3.139 8.150 1.00 0.00 C ATOM 635 O GLN A 46 -9.244 -4.295 8.138 1.00 0.00 O ATOM 636 CB GLN A 46 -11.925 -2.182 8.112 1.00 0.00 C ATOM 637 CG GLN A 46 -13.111 -1.802 8.997 1.00 0.00 C ATOM 638 CD GLN A 46 -14.156 -2.919 8.960 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.392 -3.515 7.927 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.798 -3.230 10.053 1.00 0.00 N ATOM 0 H GLN A 46 -10.603 -0.665 9.610 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.168 -3.524 9.588 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.595 -1.320 7.533 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.218 -2.952 7.398 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -12.776 -1.637 10.021 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.551 -0.867 8.651 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.601 -2.730 10.920 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.497 -3.973 10.040 1.00 0.00 H new ATOM 649 N ALA A 47 -9.022 -2.221 7.464 1.00 0.00 N ATOM 650 CA ALA A 47 -7.852 -2.569 6.638 1.00 0.00 C ATOM 651 C ALA A 47 -6.879 -3.361 7.504 1.00 0.00 C ATOM 652 O ALA A 47 -6.409 -4.418 7.132 1.00 0.00 O ATOM 653 CB ALA A 47 -7.170 -1.289 6.151 1.00 0.00 C ATOM 0 H ALA A 47 -9.296 -1.239 7.440 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.161 -3.158 5.775 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.305 -1.547 5.540 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.873 -0.706 5.556 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.846 -0.700 7.009 1.00 0.00 H new ATOM 659 N LYS A 48 -6.574 -2.846 8.662 1.00 0.00 N ATOM 660 CA LYS A 48 -5.627 -3.554 9.571 1.00 0.00 C ATOM 661 C LYS A 48 -6.129 -4.972 9.815 1.00 0.00 C ATOM 662 O LYS A 48 -5.517 -5.938 9.404 1.00 0.00 O ATOM 663 CB LYS A 48 -5.536 -2.816 10.908 1.00 0.00 C ATOM 664 CG LYS A 48 -4.503 -1.693 10.802 1.00 0.00 C ATOM 665 CD LYS A 48 -3.121 -2.236 11.171 1.00 0.00 C ATOM 666 CE LYS A 48 -2.351 -1.177 11.965 1.00 0.00 C ATOM 667 NZ LYS A 48 -2.307 -1.569 13.402 1.00 0.00 N ATOM 0 H LYS A 48 -6.940 -1.964 9.020 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.641 -3.583 9.108 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.509 -2.405 11.176 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.254 -3.510 11.700 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.489 -1.291 9.789 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.773 -0.872 11.467 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.222 -3.146 11.762 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.570 -2.501 10.269 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.339 -1.078 11.573 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.832 -0.205 11.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.784 -0.850 13.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.276 -1.643 13.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.830 -2.488 13.497 1.00 0.00 H new ATOM 681 N SER A 49 -7.246 -5.109 10.474 1.00 0.00 N ATOM 682 CA SER A 49 -7.787 -6.465 10.731 1.00 0.00 C ATOM 683 C SER A 49 -7.770 -7.261 9.425 1.00 0.00 C ATOM 684 O SER A 49 -7.748 -8.476 9.423 1.00 0.00 O ATOM 685 CB SER A 49 -9.222 -6.354 11.249 1.00 0.00 C ATOM 686 OG SER A 49 -9.680 -7.641 11.644 1.00 0.00 O ATOM 0 H SER A 49 -7.804 -4.339 10.844 1.00 0.00 H new ATOM 0 HA SER A 49 -7.177 -6.972 11.479 1.00 0.00 H new ATOM 0 HB2 SER A 49 -9.264 -5.666 12.093 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.870 -5.947 10.473 1.00 0.00 H new ATOM 0 HG SER A 49 -10.599 -7.573 11.978 1.00 0.00 H new ATOM 692 N PHE A 50 -7.770 -6.579 8.310 1.00 0.00 N ATOM 693 CA PHE A 50 -7.741 -7.278 7.001 1.00 0.00 C ATOM 694 C PHE A 50 -6.326 -7.783 6.741 1.00 0.00 C ATOM 695 O PHE A 50 -6.119 -8.920 6.364 1.00 0.00 O ATOM 696 CB PHE A 50 -8.145 -6.301 5.897 1.00 0.00 C ATOM 697 CG PHE A 50 -9.044 -6.999 4.906 1.00 0.00 C ATOM 698 CD1 PHE A 50 -10.274 -7.523 5.324 1.00 0.00 C ATOM 699 CD2 PHE A 50 -8.649 -7.122 3.569 1.00 0.00 C ATOM 700 CE1 PHE A 50 -11.107 -8.170 4.403 1.00 0.00 C ATOM 701 CE2 PHE A 50 -9.481 -7.770 2.649 1.00 0.00 C ATOM 702 CZ PHE A 50 -10.711 -8.293 3.066 1.00 0.00 C ATOM 0 H PHE A 50 -7.789 -5.561 8.254 1.00 0.00 H new ATOM 0 HA PHE A 50 -8.436 -8.118 7.013 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.660 -5.442 6.328 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.257 -5.920 5.392 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -10.580 -7.428 6.356 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -7.701 -6.716 3.247 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -12.055 -8.574 4.724 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -9.174 -7.867 1.618 1.00 0.00 H new ATOM 0 HZ PHE A 50 -11.354 -8.791 2.356 1.00 0.00 H new ATOM 712 N LEU A 51 -5.349 -6.941 6.935 1.00 0.00 N ATOM 713 CA LEU A 51 -3.957 -7.356 6.699 1.00 0.00 C ATOM 714 C LEU A 51 -3.700 -8.710 7.366 1.00 0.00 C ATOM 715 O LEU A 51 -2.876 -9.485 6.923 1.00 0.00 O ATOM 716 CB LEU A 51 -3.018 -6.306 7.288 1.00 0.00 C ATOM 717 CG LEU A 51 -3.475 -4.897 6.897 1.00 0.00 C ATOM 718 CD1 LEU A 51 -2.332 -3.911 7.141 1.00 0.00 C ATOM 719 CD2 LEU A 51 -3.851 -4.862 5.416 1.00 0.00 C ATOM 0 H LEU A 51 -5.466 -5.978 7.249 1.00 0.00 H new ATOM 0 HA LEU A 51 -3.779 -7.449 5.628 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.995 -6.399 8.374 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.002 -6.477 6.932 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.342 -4.624 7.498 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.653 -2.907 6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.057 -3.926 8.196 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.470 -4.196 6.537 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.175 -3.857 5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.985 -5.138 4.814 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.662 -5.566 5.230 1.00 0.00 H new ATOM 731 N GLY A 52 -4.400 -9.001 8.430 1.00 0.00 N ATOM 732 CA GLY A 52 -4.192 -10.306 9.122 1.00 0.00 C ATOM 733 C GLY A 52 -3.821 -10.059 10.586 1.00 0.00 C ATOM 734 O GLY A 52 -3.139 -10.852 11.204 1.00 0.00 O ATOM 0 H GLY A 52 -5.105 -8.394 8.849 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.098 -10.909 9.063 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.402 -10.870 8.626 1.00 0.00 H new