USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 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 NoAdj-H: A 30 HIS HD1 : A 30 HIS ND1 : A 54 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ -102:sc= 0.0375 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0889 X(o=-0.089,f=-0.49) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 9 GLN : amide:sc= -1.07 K(o=-1.1,f=-0.49) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -1.1 K(o=-1.1,f=0.0092) USER MOD Single : A 31 GLN : amide:sc= -1.42! C(o=-1.4!,f=-7.5!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.00997 USER MOD Single : A 40 MET CE :methyl 174:sc= -2.21 (180deg=-2.58) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 46 TYR OH : rot 167:sc= -1.16! USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.839 5.838 2.407 1.00 0.00 N ATOM 2 CA SER A 1 -12.476 6.188 2.901 1.00 0.00 C ATOM 3 C SER A 1 -11.460 6.154 1.740 1.00 0.00 C ATOM 4 O SER A 1 -11.623 5.387 0.774 1.00 0.00 O ATOM 5 CB SER A 1 -12.055 5.237 4.044 1.00 0.00 C ATOM 6 OG SER A 1 -10.773 5.581 4.581 1.00 0.00 O ATOM 0 H1 SER A 1 -14.403 6.705 2.302 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.763 5.361 1.486 1.00 0.00 H new ATOM 0 H3 SER A 1 -14.303 5.204 3.088 1.00 0.00 H new ATOM 0 HA SER A 1 -12.496 7.202 3.301 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.802 5.270 4.837 1.00 0.00 H new ATOM 0 HB3 SER A 1 -12.030 4.212 3.673 1.00 0.00 H new ATOM 0 HG SER A 1 -10.543 4.958 5.302 1.00 0.00 H new ATOM 11 N VAL A 2 -10.433 6.983 1.837 1.00 0.00 N ATOM 12 CA VAL A 2 -9.416 7.102 0.816 1.00 0.00 C ATOM 13 C VAL A 2 -8.066 6.838 1.472 1.00 0.00 C ATOM 14 O VAL A 2 -7.771 7.403 2.535 1.00 0.00 O ATOM 15 CB VAL A 2 -9.404 8.540 0.194 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.426 8.645 -0.973 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.807 8.975 -0.225 1.00 0.00 C ATOM 0 H VAL A 2 -10.285 7.597 2.638 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.621 6.388 0.018 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.059 9.223 0.971 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.448 9.657 -1.376 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.419 8.414 -0.626 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.712 7.938 -1.752 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.765 9.977 -0.653 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.197 8.279 -0.968 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.462 8.980 0.646 1.00 0.00 H new ATOM 27 N CYS A 3 -7.259 5.976 0.883 1.00 0.00 N ATOM 28 CA CYS A 3 -5.976 5.664 1.483 1.00 0.00 C ATOM 29 C CYS A 3 -4.928 6.638 0.928 1.00 0.00 C ATOM 30 O CYS A 3 -5.259 7.551 0.153 1.00 0.00 O ATOM 31 CB CYS A 3 -5.559 4.188 1.197 1.00 0.00 C ATOM 32 SG CYS A 3 -4.347 3.969 -0.129 1.00 0.00 S ATOM 0 H CYS A 3 -7.462 5.489 0.010 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.050 5.773 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.152 3.759 2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.453 3.617 0.947 1.00 0.00 H new ATOM 37 N ALA A 4 -3.685 6.440 1.290 1.00 0.00 N ATOM 38 CA ALA A 4 -2.626 7.278 0.806 1.00 0.00 C ATOM 39 C ALA A 4 -1.983 6.616 -0.398 1.00 0.00 C ATOM 40 O ALA A 4 -1.610 5.468 -0.336 1.00 0.00 O ATOM 41 CB ALA A 4 -1.594 7.478 1.895 1.00 0.00 C ATOM 0 H ALA A 4 -3.384 5.699 1.923 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.028 8.249 0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.791 8.115 1.523 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.063 7.951 2.758 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.184 6.512 2.189 1.00 0.00 H new ATOM 47 N ALA A 5 -1.963 7.312 -1.502 1.00 0.00 N ATOM 48 CA ALA A 5 -1.246 6.906 -2.710 1.00 0.00 C ATOM 49 C ALA A 5 -1.379 8.005 -3.732 1.00 0.00 C ATOM 50 O ALA A 5 -2.336 8.788 -3.676 1.00 0.00 O ATOM 51 CB ALA A 5 -1.795 5.593 -3.306 1.00 0.00 C ATOM 0 H ALA A 5 -2.453 8.201 -1.603 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.203 6.732 -2.444 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.229 5.335 -4.201 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.699 4.792 -2.573 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.846 5.723 -3.566 1.00 0.00 H new ATOM 57 N GLN A 6 -0.376 8.121 -4.612 1.00 0.00 N ATOM 58 CA GLN A 6 -0.412 9.047 -5.767 1.00 0.00 C ATOM 59 C GLN A 6 -1.756 8.934 -6.524 1.00 0.00 C ATOM 60 O GLN A 6 -2.351 9.933 -6.913 1.00 0.00 O ATOM 61 CB GLN A 6 0.729 8.643 -6.725 1.00 0.00 C ATOM 62 CG GLN A 6 2.110 8.648 -6.110 1.00 0.00 C ATOM 63 CD GLN A 6 3.138 8.069 -7.063 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.732 8.775 -7.852 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.333 6.764 -6.999 1.00 0.00 N ATOM 0 H GLN A 6 0.486 7.579 -4.549 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.299 10.072 -5.415 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.523 7.645 -7.111 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.725 9.322 -7.578 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.389 9.668 -5.846 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.101 8.070 -5.186 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.815 6.204 -6.322 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.002 6.317 -7.626 1.00 0.00 H new ATOM 74 N ASN A 7 -2.190 7.716 -6.704 1.00 0.00 N ATOM 75 CA ASN A 7 -3.472 7.425 -7.330 1.00 0.00 C ATOM 76 C ASN A 7 -4.125 6.258 -6.637 1.00 0.00 C ATOM 77 O ASN A 7 -3.682 5.119 -6.770 1.00 0.00 O ATOM 78 CB ASN A 7 -3.316 7.142 -8.832 1.00 0.00 C ATOM 79 CG ASN A 7 -4.642 6.853 -9.527 1.00 0.00 C ATOM 80 OD1 ASN A 7 -5.689 7.342 -9.125 1.00 0.00 O ATOM 81 ND2 ASN A 7 -4.597 6.079 -10.588 1.00 0.00 N ATOM 0 H ASN A 7 -1.669 6.886 -6.422 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.108 8.305 -7.228 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.841 7.999 -9.310 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.648 6.291 -8.968 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.452 5.870 -11.103 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.707 5.687 -10.896 1.00 0.00 H new ATOM 88 N CYS A 8 -5.158 6.519 -5.880 1.00 0.00 N ATOM 89 CA CYS A 8 -5.810 5.462 -5.191 1.00 0.00 C ATOM 90 C CYS A 8 -7.084 5.032 -5.888 1.00 0.00 C ATOM 91 O CYS A 8 -8.040 5.786 -5.997 1.00 0.00 O ATOM 92 CB CYS A 8 -6.062 5.760 -3.715 1.00 0.00 C ATOM 93 SG CYS A 8 -6.827 4.352 -2.845 1.00 0.00 S ATOM 0 H CYS A 8 -5.555 7.447 -5.732 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.112 4.625 -5.218 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.118 6.014 -3.232 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.709 6.633 -3.628 1.00 0.00 H new ATOM 98 N GLN A 9 -7.072 3.789 -6.327 1.00 0.00 N ATOM 99 CA GLN A 9 -8.194 3.131 -7.021 1.00 0.00 C ATOM 100 C GLN A 9 -9.316 2.781 -6.010 1.00 0.00 C ATOM 101 O GLN A 9 -10.420 2.423 -6.382 1.00 0.00 O ATOM 102 CB GLN A 9 -7.655 1.823 -7.628 1.00 0.00 C ATOM 103 CG GLN A 9 -6.448 2.005 -8.544 1.00 0.00 C ATOM 104 CD GLN A 9 -5.902 0.694 -9.079 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.626 -0.269 -9.270 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.615 0.650 -9.306 1.00 0.00 N ATOM 0 H GLN A 9 -6.263 3.179 -6.214 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.601 3.792 -7.786 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.383 1.146 -6.818 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.454 1.341 -8.191 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.729 2.643 -9.382 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.660 2.524 -7.998 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.039 1.474 -9.135 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.188 -0.208 -9.654 1.00 0.00 H new ATOM 115 N ARG A 10 -8.968 2.909 -4.739 1.00 0.00 N ATOM 116 CA ARG A 10 -9.803 2.540 -3.581 1.00 0.00 C ATOM 117 C ARG A 10 -10.424 1.119 -3.665 1.00 0.00 C ATOM 118 O ARG A 10 -11.624 0.962 -3.523 1.00 0.00 O ATOM 119 CB ARG A 10 -10.880 3.585 -3.263 1.00 0.00 C ATOM 120 CG ARG A 10 -10.345 5.006 -3.079 1.00 0.00 C ATOM 121 CD ARG A 10 -11.361 5.908 -2.396 1.00 0.00 C ATOM 122 NE ARG A 10 -12.663 5.963 -3.069 1.00 0.00 N ATOM 123 CZ ARG A 10 -13.839 5.719 -2.453 1.00 0.00 C ATOM 124 NH1 ARG A 10 -13.863 5.254 -1.199 1.00 0.00 N ATOM 125 NH2 ARG A 10 -14.976 5.922 -3.091 1.00 0.00 N ATOM 0 H ARG A 10 -8.062 3.287 -4.463 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.098 2.518 -2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.615 3.588 -4.068 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.403 3.286 -2.354 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.430 4.976 -2.487 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.083 5.424 -4.051 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.508 5.562 -1.373 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.952 6.917 -2.336 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.681 6.200 -4.061 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.989 5.082 -0.702 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.755 5.072 -0.740 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.968 6.264 -4.052 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -15.863 5.737 -2.623 1.00 0.00 H new ATOM 139 N PRO A 11 -9.610 0.060 -3.888 1.00 0.00 N ATOM 140 CA PRO A 11 -10.124 -1.310 -3.948 1.00 0.00 C ATOM 141 C PRO A 11 -10.392 -1.865 -2.545 1.00 0.00 C ATOM 142 O PRO A 11 -9.592 -1.642 -1.618 1.00 0.00 O ATOM 143 CB PRO A 11 -8.974 -2.092 -4.601 1.00 0.00 C ATOM 144 CG PRO A 11 -8.016 -1.051 -5.063 1.00 0.00 C ATOM 145 CD PRO A 11 -8.178 0.083 -4.130 1.00 0.00 C ATOM 0 HA PRO A 11 -11.067 -1.376 -4.490 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.505 -2.772 -3.890 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.331 -2.698 -5.434 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.993 -1.427 -5.049 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.231 -0.749 -6.088 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.605 -0.056 -3.213 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.852 1.025 -4.570 1.00 0.00 H new ATOM 153 N CYS A 12 -11.487 -2.587 -2.393 1.00 0.00 N ATOM 154 CA CYS A 12 -11.861 -3.165 -1.112 1.00 0.00 C ATOM 155 C CYS A 12 -12.254 -4.635 -1.291 1.00 0.00 C ATOM 156 O CYS A 12 -13.210 -4.935 -1.991 1.00 0.00 O ATOM 157 CB CYS A 12 -13.028 -2.359 -0.506 1.00 0.00 C ATOM 158 SG CYS A 12 -13.575 -2.918 1.121 1.00 0.00 S ATOM 0 H CYS A 12 -12.141 -2.790 -3.149 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.011 -3.121 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -12.729 -1.313 -0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -13.874 -2.401 -1.192 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.555 -2.168 1.531 1.00 0.00 H new ATOM 164 N LYS A 13 -11.482 -5.545 -0.686 1.00 0.00 N ATOM 165 CA LYS A 13 -11.745 -6.990 -0.762 1.00 0.00 C ATOM 166 C LYS A 13 -11.255 -7.667 0.516 1.00 0.00 C ATOM 167 O LYS A 13 -10.370 -7.136 1.188 1.00 0.00 O ATOM 168 CB LYS A 13 -10.998 -7.642 -1.950 1.00 0.00 C ATOM 169 CG LYS A 13 -11.314 -7.085 -3.328 1.00 0.00 C ATOM 170 CD LYS A 13 -10.568 -7.850 -4.405 1.00 0.00 C ATOM 171 CE LYS A 13 -10.858 -7.299 -5.790 1.00 0.00 C ATOM 172 NZ LYS A 13 -10.180 -8.089 -6.833 1.00 0.00 N ATOM 0 H LYS A 13 -10.660 -5.304 -0.132 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.819 -7.119 -0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.926 -7.542 -1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.222 -8.709 -1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.387 -7.144 -3.511 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.041 -6.031 -3.370 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.497 -7.800 -4.211 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.850 -8.902 -4.366 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.933 -7.304 -5.968 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.531 -6.261 -5.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.397 -7.688 -7.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.152 -8.063 -6.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.511 -9.074 -6.793 1.00 0.00 H new ATOM 186 N ASP A 14 -11.813 -8.836 0.832 1.00 0.00 N ATOM 187 CA ASP A 14 -11.406 -9.639 2.016 1.00 0.00 C ATOM 188 C ASP A 14 -10.003 -10.206 1.855 1.00 0.00 C ATOM 189 O ASP A 14 -9.386 -10.642 2.817 1.00 0.00 O ATOM 190 CB ASP A 14 -12.350 -10.847 2.207 1.00 0.00 C ATOM 191 CG ASP A 14 -13.773 -10.481 2.463 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.479 -10.153 1.496 1.00 0.00 O ATOM 193 OD2 ASP A 14 -14.205 -10.548 3.629 1.00 0.00 O ATOM 0 H ASP A 14 -12.559 -9.264 0.284 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.447 -8.964 2.871 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.303 -11.474 1.317 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.987 -11.449 3.040 1.00 0.00 H new ATOM 198 N LYS A 15 -9.502 -10.188 0.638 1.00 0.00 N ATOM 199 CA LYS A 15 -8.264 -10.873 0.325 1.00 0.00 C ATOM 200 C LYS A 15 -7.162 -9.911 -0.123 1.00 0.00 C ATOM 201 O LYS A 15 -6.171 -10.331 -0.724 1.00 0.00 O ATOM 202 CB LYS A 15 -8.540 -11.936 -0.759 1.00 0.00 C ATOM 203 CG LYS A 15 -9.543 -13.007 -0.317 1.00 0.00 C ATOM 204 CD LYS A 15 -9.840 -14.005 -1.426 1.00 0.00 C ATOM 205 CE LYS A 15 -10.860 -15.047 -0.972 1.00 0.00 C ATOM 206 NZ LYS A 15 -11.162 -16.034 -2.031 1.00 0.00 N ATOM 0 H LYS A 15 -9.932 -9.707 -0.152 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.900 -11.354 1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.918 -11.442 -1.654 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.601 -12.418 -1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.149 -13.536 0.550 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.470 -12.527 -0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.220 -13.478 -2.301 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.918 -14.502 -1.728 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.479 -15.566 -0.092 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.780 -14.545 -0.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.858 -16.721 -1.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.550 -15.544 -2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.290 -16.533 -2.300 1.00 0.00 H new ATOM 220 N VAL A 16 -7.306 -8.635 0.186 1.00 0.00 N ATOM 221 CA VAL A 16 -6.296 -7.670 -0.211 1.00 0.00 C ATOM 222 C VAL A 16 -5.577 -7.043 0.994 1.00 0.00 C ATOM 223 O VAL A 16 -6.141 -6.275 1.753 1.00 0.00 O ATOM 224 CB VAL A 16 -6.825 -6.573 -1.186 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.946 -5.784 -0.546 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.693 -5.639 -1.610 1.00 0.00 C ATOM 0 H VAL A 16 -8.097 -8.247 0.701 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.562 -8.249 -0.771 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.216 -7.069 -2.075 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.300 -5.024 -1.243 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.766 -6.456 -0.294 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.580 -5.302 0.361 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.082 -4.881 -2.290 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.272 -5.155 -0.729 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.916 -6.214 -2.114 1.00 0.00 H new ATOM 236 N ASP A 17 -4.373 -7.462 1.182 1.00 0.00 N ATOM 237 CA ASP A 17 -3.487 -6.916 2.212 1.00 0.00 C ATOM 238 C ASP A 17 -2.973 -5.495 1.856 1.00 0.00 C ATOM 239 O ASP A 17 -2.797 -5.150 0.656 1.00 0.00 O ATOM 240 CB ASP A 17 -2.344 -7.902 2.491 1.00 0.00 C ATOM 241 CG ASP A 17 -1.418 -7.447 3.594 1.00 0.00 C ATOM 242 OD1 ASP A 17 -1.848 -7.443 4.776 1.00 0.00 O ATOM 243 OD2 ASP A 17 -0.282 -7.123 3.305 1.00 0.00 O ATOM 0 H ASP A 17 -3.948 -8.205 0.627 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.062 -6.794 3.130 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.766 -8.871 2.757 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.767 -8.046 1.578 1.00 0.00 H new ATOM 248 N TRP A 18 -2.752 -4.695 2.893 1.00 0.00 N ATOM 249 CA TRP A 18 -2.385 -3.283 2.787 1.00 0.00 C ATOM 250 C TRP A 18 -0.968 -3.070 3.294 1.00 0.00 C ATOM 251 O TRP A 18 -0.465 -3.869 4.073 1.00 0.00 O ATOM 252 CB TRP A 18 -3.341 -2.442 3.637 1.00 0.00 C ATOM 253 CG TRP A 18 -4.775 -2.450 3.189 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.564 -3.530 2.951 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.600 -1.303 2.994 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.817 -3.133 2.581 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.879 -1.768 2.614 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.381 0.073 3.100 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.942 -0.895 2.342 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.421 0.933 2.833 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.694 0.451 2.461 1.00 0.00 C ATOM 0 H TRP A 18 -2.825 -5.017 3.858 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.447 -2.983 1.741 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.297 -2.800 4.666 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.985 -1.412 3.643 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.245 -4.558 3.042 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.583 -3.755 2.322 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.412 0.455 3.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.914 -1.265 2.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.260 1.998 2.910 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.490 1.155 2.266 1.00 0.00 H new ATOM 272 N VAL A 19 -0.336 -1.982 2.889 1.00 0.00 N ATOM 273 CA VAL A 19 1.034 -1.720 3.262 1.00 0.00 C ATOM 274 C VAL A 19 1.165 -0.346 3.907 1.00 0.00 C ATOM 275 O VAL A 19 0.618 0.635 3.409 1.00 0.00 O ATOM 276 CB VAL A 19 2.011 -1.829 2.035 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.111 -3.258 1.544 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.539 -0.931 0.887 1.00 0.00 C ATOM 0 H VAL A 19 -0.757 -1.265 2.298 1.00 0.00 H new ATOM 0 HA VAL A 19 1.318 -2.485 3.985 1.00 0.00 H new ATOM 0 HB VAL A 19 2.995 -1.501 2.369 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.793 -3.304 0.695 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.487 -3.893 2.346 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.125 -3.607 1.237 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.229 -1.021 0.048 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.542 -1.238 0.572 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.510 0.105 1.224 1.00 0.00 H new ATOM 288 N GLN A 20 1.838 -0.299 5.015 1.00 0.00 N ATOM 289 CA GLN A 20 2.120 0.952 5.699 1.00 0.00 C ATOM 290 C GLN A 20 3.542 1.369 5.339 1.00 0.00 C ATOM 291 O GLN A 20 4.408 0.522 5.242 1.00 0.00 O ATOM 292 CB GLN A 20 1.972 0.789 7.230 1.00 0.00 C ATOM 293 CG GLN A 20 2.208 2.079 8.004 1.00 0.00 C ATOM 294 CD GLN A 20 2.063 1.923 9.504 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.298 1.103 9.992 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.818 2.697 10.239 1.00 0.00 N ATOM 0 H GLN A 20 2.214 -1.124 5.483 1.00 0.00 H new ATOM 0 HA GLN A 20 1.410 1.717 5.386 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.971 0.419 7.453 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.676 0.033 7.577 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.209 2.449 7.781 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.504 2.835 7.656 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.444 3.369 9.795 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.781 2.629 11.256 1.00 0.00 H new ATOM 305 N CYS A 21 3.775 2.649 5.088 1.00 0.00 N ATOM 306 CA CYS A 21 5.115 3.053 4.727 1.00 0.00 C ATOM 307 C CYS A 21 5.995 3.281 5.971 1.00 0.00 C ATOM 308 O CYS A 21 5.843 4.287 6.705 1.00 0.00 O ATOM 309 CB CYS A 21 5.133 4.256 3.753 1.00 0.00 C ATOM 310 SG CYS A 21 4.535 5.813 4.377 1.00 0.00 S ATOM 0 H CYS A 21 3.081 3.396 5.126 1.00 0.00 H new ATOM 0 HA CYS A 21 5.558 2.223 4.177 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.158 4.400 3.411 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.539 3.992 2.878 1.00 0.00 H new ATOM 315 N ASP A 22 6.941 2.366 6.175 1.00 0.00 N ATOM 316 CA ASP A 22 7.845 2.346 7.350 1.00 0.00 C ATOM 317 C ASP A 22 8.949 3.391 7.244 1.00 0.00 C ATOM 318 O ASP A 22 9.936 3.339 7.965 1.00 0.00 O ATOM 319 CB ASP A 22 8.492 0.952 7.518 1.00 0.00 C ATOM 320 CG ASP A 22 7.494 -0.156 7.789 1.00 0.00 C ATOM 321 OD1 ASP A 22 7.123 -0.368 8.982 1.00 0.00 O ATOM 322 OD2 ASP A 22 7.075 -0.817 6.819 1.00 0.00 O ATOM 0 H ASP A 22 7.113 1.600 5.524 1.00 0.00 H new ATOM 0 HA ASP A 22 7.230 2.580 8.219 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.053 0.711 6.615 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.209 0.991 8.338 1.00 0.00 H new ATOM 327 N GLY A 23 8.752 4.374 6.398 1.00 0.00 N ATOM 328 CA GLY A 23 9.751 5.392 6.223 1.00 0.00 C ATOM 329 C GLY A 23 9.511 6.592 7.128 1.00 0.00 C ATOM 330 O GLY A 23 10.422 7.377 7.359 1.00 0.00 O ATOM 0 H GLY A 23 7.915 4.487 5.826 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.735 4.973 6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.757 5.718 5.183 1.00 0.00 H new ATOM 334 N GLY A 24 8.284 6.737 7.642 1.00 0.00 N ATOM 335 CA GLY A 24 8.018 7.851 8.542 1.00 0.00 C ATOM 336 C GLY A 24 6.640 8.532 8.387 1.00 0.00 C ATOM 337 O GLY A 24 6.299 9.401 9.191 1.00 0.00 O ATOM 0 H GLY A 24 7.492 6.121 7.457 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.112 7.494 9.568 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.792 8.604 8.395 1.00 0.00 H new ATOM 341 N CYS A 25 5.844 8.169 7.374 1.00 0.00 N ATOM 342 CA CYS A 25 4.528 8.849 7.211 1.00 0.00 C ATOM 343 C CYS A 25 3.473 8.104 8.017 1.00 0.00 C ATOM 344 O CYS A 25 2.465 8.673 8.414 1.00 0.00 O ATOM 345 CB CYS A 25 4.064 8.873 5.750 1.00 0.00 C ATOM 346 SG CYS A 25 5.300 9.385 4.552 1.00 0.00 S ATOM 0 H CYS A 25 6.059 7.450 6.683 1.00 0.00 H new ATOM 0 HA CYS A 25 4.652 9.875 7.558 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.715 7.876 5.482 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.207 9.542 5.670 1.00 0.00 H new ATOM 351 N ASP A 26 3.741 6.800 8.242 1.00 0.00 N ATOM 352 CA ASP A 26 2.823 5.867 8.933 1.00 0.00 C ATOM 353 C ASP A 26 1.475 5.722 8.228 1.00 0.00 C ATOM 354 O ASP A 26 0.515 5.213 8.810 1.00 0.00 O ATOM 355 CB ASP A 26 2.629 6.206 10.438 1.00 0.00 C ATOM 356 CG ASP A 26 3.850 5.913 11.293 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.784 6.709 11.302 1.00 0.00 O ATOM 358 OD2 ASP A 26 3.861 4.857 11.982 1.00 0.00 O ATOM 0 H ASP A 26 4.612 6.359 7.945 1.00 0.00 H new ATOM 0 HA ASP A 26 3.320 4.898 8.882 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.375 7.262 10.534 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.782 5.638 10.823 1.00 0.00 H new ATOM 363 N GLU A 27 1.420 6.105 6.958 1.00 0.00 N ATOM 364 CA GLU A 27 0.188 6.020 6.208 1.00 0.00 C ATOM 365 C GLU A 27 0.011 4.628 5.589 1.00 0.00 C ATOM 366 O GLU A 27 0.980 3.872 5.419 1.00 0.00 O ATOM 367 CB GLU A 27 0.114 7.102 5.127 1.00 0.00 C ATOM 368 CG GLU A 27 0.182 8.515 5.665 1.00 0.00 C ATOM 369 CD GLU A 27 -0.007 9.556 4.592 1.00 0.00 C ATOM 370 OE1 GLU A 27 0.986 9.904 3.908 1.00 0.00 O ATOM 371 OE2 GLU A 27 -1.167 10.033 4.426 1.00 0.00 O ATOM 0 H GLU A 27 2.214 6.475 6.434 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.630 6.189 6.909 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.932 6.953 4.422 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.814 6.981 4.569 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.583 8.645 6.430 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.146 8.669 6.149 1.00 0.00 H new ATOM 378 N TRP A 28 -1.219 4.311 5.262 1.00 0.00 N ATOM 379 CA TRP A 28 -1.586 3.022 4.678 1.00 0.00 C ATOM 380 C TRP A 28 -1.904 3.163 3.206 1.00 0.00 C ATOM 381 O TRP A 28 -2.736 3.989 2.808 1.00 0.00 O ATOM 382 CB TRP A 28 -2.752 2.383 5.431 1.00 0.00 C ATOM 383 CG TRP A 28 -2.394 1.971 6.829 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.284 2.772 7.929 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.104 0.643 7.273 1.00 0.00 C ATOM 386 NE1 TRP A 28 -1.927 2.017 9.020 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.814 0.706 8.641 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.055 -0.605 6.632 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.484 -0.428 9.389 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.730 -1.724 7.370 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.446 -1.631 8.736 1.00 0.00 C ATOM 0 H TRP A 28 -2.010 4.942 5.391 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.726 2.359 4.774 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.583 3.087 5.468 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.099 1.510 4.879 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.452 3.839 7.940 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.771 2.376 9.962 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.269 -0.688 5.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.267 -0.358 10.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.694 -2.688 6.885 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.192 -2.525 9.286 1.00 0.00 H new ATOM 402 N PHE A 29 -1.232 2.360 2.415 1.00 0.00 N ATOM 403 CA PHE A 29 -1.340 2.376 0.978 1.00 0.00 C ATOM 404 C PHE A 29 -1.862 1.004 0.506 1.00 0.00 C ATOM 405 O PHE A 29 -1.776 0.006 1.236 1.00 0.00 O ATOM 406 CB PHE A 29 0.075 2.619 0.345 1.00 0.00 C ATOM 407 CG PHE A 29 0.824 3.863 0.818 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.233 3.983 2.131 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.135 4.893 -0.061 1.00 0.00 C ATOM 410 CE1 PHE A 29 1.930 5.079 2.555 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.828 6.002 0.366 1.00 0.00 C ATOM 412 CZ PHE A 29 2.219 6.096 1.683 1.00 0.00 C ATOM 0 H PHE A 29 -0.578 1.659 2.764 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.020 3.171 0.672 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.696 1.747 0.551 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.040 2.680 -0.737 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.998 3.198 2.834 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.828 4.822 -1.094 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.255 5.144 3.583 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.064 6.795 -0.328 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.752 6.969 2.028 1.00 0.00 H new ATOM 422 N HIS A 30 -2.415 0.960 -0.691 1.00 0.00 N ATOM 423 CA HIS A 30 -2.854 -0.312 -1.312 1.00 0.00 C ATOM 424 C HIS A 30 -1.783 -0.817 -2.225 1.00 0.00 C ATOM 425 O HIS A 30 -1.255 -0.052 -3.013 1.00 0.00 O ATOM 426 CB HIS A 30 -4.112 -0.141 -2.177 1.00 0.00 C ATOM 427 CG HIS A 30 -5.416 0.019 -1.508 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.040 1.230 -1.407 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.282 -0.895 -1.026 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.253 1.053 -0.895 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.417 -0.229 -0.661 1.00 0.00 N ATOM 0 H HIS A 30 -2.579 1.785 -1.269 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.064 -0.999 -0.492 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.959 0.730 -2.814 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.182 -1.008 -2.834 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.110 -1.958 -0.944 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.979 1.829 -0.704 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.256 -0.658 -0.270 1.00 0.00 H new ATOM 439 N GLN A 31 -1.504 -2.102 -2.160 1.00 0.00 N ATOM 440 CA GLN A 31 -0.505 -2.712 -3.044 1.00 0.00 C ATOM 441 C GLN A 31 -0.794 -2.455 -4.526 1.00 0.00 C ATOM 442 O GLN A 31 0.086 -2.168 -5.271 1.00 0.00 O ATOM 443 CB GLN A 31 -0.318 -4.199 -2.766 1.00 0.00 C ATOM 444 CG GLN A 31 0.353 -4.506 -1.435 1.00 0.00 C ATOM 445 CD GLN A 31 0.533 -5.990 -1.207 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.523 -6.560 -1.607 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.394 -6.601 -0.523 1.00 0.00 N ATOM 0 H GLN A 31 -1.947 -2.751 -1.510 1.00 0.00 H new ATOM 0 HA GLN A 31 0.438 -2.217 -2.813 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.292 -4.687 -2.790 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.276 -4.635 -3.569 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.326 -4.016 -1.400 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.244 -4.087 -0.625 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.214 -6.086 -0.203 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.299 -7.594 -0.308 1.00 0.00 H new ATOM 456 N VAL A 32 -2.041 -2.515 -4.925 1.00 0.00 N ATOM 457 CA VAL A 32 -2.367 -2.251 -6.327 1.00 0.00 C ATOM 458 C VAL A 32 -2.329 -0.725 -6.662 1.00 0.00 C ATOM 459 O VAL A 32 -1.865 -0.322 -7.717 1.00 0.00 O ATOM 460 CB VAL A 32 -3.755 -2.831 -6.700 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.820 -2.178 -5.878 1.00 0.00 C ATOM 462 CG2 VAL A 32 -4.045 -2.618 -8.161 1.00 0.00 C ATOM 0 H VAL A 32 -2.836 -2.737 -4.326 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.601 -2.749 -6.921 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.744 -3.902 -6.497 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.792 -2.592 -6.147 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.627 -2.361 -4.821 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.818 -1.104 -6.066 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.024 -3.032 -8.402 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.039 -1.551 -8.381 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.283 -3.117 -8.760 1.00 0.00 H new ATOM 472 N CYS A 33 -2.801 0.089 -5.741 1.00 0.00 N ATOM 473 CA CYS A 33 -2.928 1.517 -5.994 1.00 0.00 C ATOM 474 C CYS A 33 -1.558 2.236 -5.953 1.00 0.00 C ATOM 475 O CYS A 33 -1.359 3.232 -6.637 1.00 0.00 O ATOM 476 CB CYS A 33 -3.976 2.193 -5.056 1.00 0.00 C ATOM 477 SG CYS A 33 -3.431 2.599 -3.392 1.00 0.00 S ATOM 0 H CYS A 33 -3.103 -0.208 -4.813 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.309 1.622 -7.010 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.319 3.110 -5.535 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.839 1.532 -4.979 1.00 0.00 H new ATOM 482 N VAL A 34 -0.611 1.725 -5.163 1.00 0.00 N ATOM 483 CA VAL A 34 0.683 2.329 -5.107 1.00 0.00 C ATOM 484 C VAL A 34 1.714 1.465 -5.901 1.00 0.00 C ATOM 485 O VAL A 34 2.899 1.809 -6.017 1.00 0.00 O ATOM 486 CB VAL A 34 1.145 2.473 -3.646 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.758 1.215 -3.087 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.992 3.676 -3.492 1.00 0.00 C ATOM 0 H VAL A 34 -0.732 0.905 -4.568 1.00 0.00 H new ATOM 0 HA VAL A 34 0.622 3.319 -5.558 1.00 0.00 H new ATOM 0 HB VAL A 34 0.260 2.623 -3.028 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.062 1.386 -2.054 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.027 0.408 -3.121 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.630 0.940 -3.681 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.312 3.765 -2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.868 3.589 -4.135 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.422 4.561 -3.774 1.00 0.00 H new ATOM 498 N GLY A 35 1.218 0.401 -6.490 1.00 0.00 N ATOM 499 CA GLY A 35 2.083 -0.545 -7.195 1.00 0.00 C ATOM 500 C GLY A 35 3.138 -1.273 -6.324 1.00 0.00 C ATOM 501 O GLY A 35 4.334 -0.970 -6.387 1.00 0.00 O ATOM 0 H GLY A 35 0.227 0.161 -6.501 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.454 -1.296 -7.674 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.602 -0.010 -7.990 1.00 0.00 H new ATOM 505 N VAL A 36 2.688 -2.232 -5.546 1.00 0.00 N ATOM 506 CA VAL A 36 3.514 -3.093 -4.722 1.00 0.00 C ATOM 507 C VAL A 36 3.121 -4.515 -5.049 1.00 0.00 C ATOM 508 O VAL A 36 1.959 -4.770 -5.372 1.00 0.00 O ATOM 509 CB VAL A 36 3.234 -2.866 -3.190 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.930 -3.900 -2.309 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.629 -1.481 -2.763 1.00 0.00 C ATOM 0 H VAL A 36 1.694 -2.444 -5.465 1.00 0.00 H new ATOM 0 HA VAL A 36 4.565 -2.881 -4.919 1.00 0.00 H new ATOM 0 HB VAL A 36 2.159 -2.986 -3.056 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.704 -3.697 -1.262 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.577 -4.897 -2.570 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.007 -3.845 -2.465 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.423 -1.355 -1.700 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.693 -1.333 -2.947 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.057 -0.748 -3.332 1.00 0.00 H new ATOM 521 N SER A 37 4.041 -5.437 -4.980 1.00 0.00 N ATOM 522 CA SER A 37 3.731 -6.804 -5.215 1.00 0.00 C ATOM 523 C SER A 37 3.577 -7.495 -3.855 1.00 0.00 C ATOM 524 O SER A 37 4.221 -7.074 -2.886 1.00 0.00 O ATOM 525 CB SER A 37 4.870 -7.417 -6.014 1.00 0.00 C ATOM 526 OG SER A 37 6.115 -7.213 -5.345 1.00 0.00 O ATOM 0 H SER A 37 5.020 -5.255 -4.760 1.00 0.00 H new ATOM 0 HA SER A 37 2.805 -6.919 -5.778 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.694 -8.484 -6.150 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.907 -6.971 -7.008 1.00 0.00 H new ATOM 0 HG SER A 37 6.838 -7.614 -5.870 1.00 0.00 H new ATOM 532 N PRO A 38 2.749 -8.558 -3.747 1.00 0.00 N ATOM 533 CA PRO A 38 2.494 -9.255 -2.461 1.00 0.00 C ATOM 534 C PRO A 38 3.788 -9.753 -1.801 1.00 0.00 C ATOM 535 O PRO A 38 3.874 -9.907 -0.588 1.00 0.00 O ATOM 536 CB PRO A 38 1.602 -10.439 -2.859 1.00 0.00 C ATOM 537 CG PRO A 38 1.783 -10.556 -4.331 1.00 0.00 C ATOM 538 CD PRO A 38 1.989 -9.161 -4.832 1.00 0.00 C ATOM 0 HA PRO A 38 2.036 -8.593 -1.726 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.902 -11.353 -2.347 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.559 -10.256 -2.600 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.639 -11.187 -4.570 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.910 -11.013 -4.797 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.538 -9.143 -5.774 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.044 -8.646 -5.004 1.00 0.00 H new ATOM 546 N GLU A 39 4.808 -9.946 -2.624 1.00 0.00 N ATOM 547 CA GLU A 39 6.088 -10.445 -2.189 1.00 0.00 C ATOM 548 C GLU A 39 6.856 -9.348 -1.432 1.00 0.00 C ATOM 549 O GLU A 39 7.593 -9.631 -0.498 1.00 0.00 O ATOM 550 CB GLU A 39 6.886 -10.913 -3.408 1.00 0.00 C ATOM 551 CG GLU A 39 8.199 -11.591 -3.093 1.00 0.00 C ATOM 552 CD GLU A 39 8.939 -12.004 -4.350 1.00 0.00 C ATOM 553 OE1 GLU A 39 8.646 -13.089 -4.893 1.00 0.00 O ATOM 554 OE2 GLU A 39 9.813 -11.244 -4.808 1.00 0.00 O ATOM 0 H GLU A 39 4.761 -9.755 -3.625 1.00 0.00 H new ATOM 0 HA GLU A 39 5.940 -11.286 -1.512 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.268 -11.602 -3.985 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.084 -10.052 -4.046 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.825 -10.916 -2.509 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.015 -12.470 -2.475 1.00 0.00 H new ATOM 561 N MET A 40 6.660 -8.089 -1.834 1.00 0.00 N ATOM 562 CA MET A 40 7.390 -6.994 -1.226 1.00 0.00 C ATOM 563 C MET A 40 6.843 -6.722 0.152 1.00 0.00 C ATOM 564 O MET A 40 7.592 -6.506 1.089 1.00 0.00 O ATOM 565 CB MET A 40 7.350 -5.711 -2.094 1.00 0.00 C ATOM 566 CG MET A 40 8.238 -4.584 -1.549 1.00 0.00 C ATOM 567 SD MET A 40 8.644 -3.281 -2.763 1.00 0.00 S ATOM 568 CE MET A 40 7.049 -2.691 -3.245 1.00 0.00 C ATOM 0 H MET A 40 6.009 -7.814 -2.569 1.00 0.00 H new ATOM 0 HA MET A 40 8.436 -7.291 -1.149 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.667 -5.956 -3.108 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.322 -5.356 -2.158 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.737 -4.125 -0.697 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.166 -5.018 -1.178 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.163 -1.826 -3.899 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.515 -3.479 -3.776 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.484 -2.403 -2.358 1.00 0.00 H new ATOM 578 N ALA A 41 5.525 -6.769 0.256 1.00 0.00 N ATOM 579 CA ALA A 41 4.823 -6.519 1.514 1.00 0.00 C ATOM 580 C ALA A 41 5.261 -7.480 2.622 1.00 0.00 C ATOM 581 O ALA A 41 5.454 -7.076 3.768 1.00 0.00 O ATOM 582 CB ALA A 41 3.315 -6.630 1.310 1.00 0.00 C ATOM 0 H ALA A 41 4.907 -6.981 -0.527 1.00 0.00 H new ATOM 0 HA ALA A 41 5.081 -5.507 1.828 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.805 -6.442 2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.993 -5.896 0.571 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.068 -7.632 0.958 1.00 0.00 H new ATOM 588 N GLU A 42 5.397 -8.745 2.273 1.00 0.00 N ATOM 589 CA GLU A 42 5.755 -9.772 3.243 1.00 0.00 C ATOM 590 C GLU A 42 7.248 -9.882 3.501 1.00 0.00 C ATOM 591 O GLU A 42 7.660 -10.380 4.549 1.00 0.00 O ATOM 592 CB GLU A 42 5.175 -11.121 2.831 1.00 0.00 C ATOM 593 CG GLU A 42 3.648 -11.139 2.850 1.00 0.00 C ATOM 594 CD GLU A 42 3.063 -12.441 2.388 1.00 0.00 C ATOM 595 OE1 GLU A 42 2.996 -13.391 3.197 1.00 0.00 O ATOM 596 OE2 GLU A 42 2.655 -12.551 1.206 1.00 0.00 O ATOM 0 H GLU A 42 5.265 -9.091 1.322 1.00 0.00 H new ATOM 0 HA GLU A 42 5.314 -9.460 4.190 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.524 -11.371 1.829 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.551 -11.893 3.502 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.302 -10.932 3.863 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.274 -10.335 2.215 1.00 0.00 H new ATOM 603 N ASN A 43 8.061 -9.408 2.582 1.00 0.00 N ATOM 604 CA ASN A 43 9.489 -9.589 2.722 1.00 0.00 C ATOM 605 C ASN A 43 10.290 -8.315 3.019 1.00 0.00 C ATOM 606 O ASN A 43 11.336 -8.402 3.639 1.00 0.00 O ATOM 607 CB ASN A 43 10.064 -10.312 1.509 1.00 0.00 C ATOM 608 CG ASN A 43 9.617 -11.772 1.404 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.421 -12.455 2.403 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.424 -12.246 0.202 1.00 0.00 N ATOM 0 H ASN A 43 7.766 -8.904 1.746 1.00 0.00 H new ATOM 0 HA ASN A 43 9.602 -10.204 3.615 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.766 -9.782 0.604 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.152 -10.275 1.555 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.103 -13.206 0.078 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.595 -11.656 -0.612 1.00 0.00 H new ATOM 617 N GLU A 44 9.830 -7.146 2.605 1.00 0.00 N ATOM 618 CA GLU A 44 10.665 -5.941 2.775 1.00 0.00 C ATOM 619 C GLU A 44 9.877 -4.783 3.367 1.00 0.00 C ATOM 620 O GLU A 44 8.645 -4.822 3.407 1.00 0.00 O ATOM 621 CB GLU A 44 11.299 -5.533 1.442 1.00 0.00 C ATOM 622 CG GLU A 44 12.129 -6.635 0.809 1.00 0.00 C ATOM 623 CD GLU A 44 12.695 -6.275 -0.520 1.00 0.00 C ATOM 624 OE1 GLU A 44 12.009 -6.451 -1.536 1.00 0.00 O ATOM 625 OE2 GLU A 44 13.872 -5.829 -0.573 1.00 0.00 O ATOM 0 H GLU A 44 8.923 -6.994 2.165 1.00 0.00 H new ATOM 0 HA GLU A 44 11.457 -6.191 3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.512 -5.237 0.749 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.930 -4.658 1.600 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.946 -6.894 1.483 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.510 -7.526 0.700 1.00 0.00 H new ATOM 632 N ASP A 45 10.596 -3.756 3.823 1.00 0.00 N ATOM 633 CA ASP A 45 9.978 -2.576 4.448 1.00 0.00 C ATOM 634 C ASP A 45 9.491 -1.619 3.346 1.00 0.00 C ATOM 635 O ASP A 45 10.305 -1.091 2.564 1.00 0.00 O ATOM 636 CB ASP A 45 10.978 -1.794 5.360 1.00 0.00 C ATOM 637 CG ASP A 45 11.705 -2.611 6.433 1.00 0.00 C ATOM 638 OD1 ASP A 45 11.070 -3.077 7.400 1.00 0.00 O ATOM 639 OD2 ASP A 45 12.949 -2.732 6.331 1.00 0.00 O ATOM 0 H ASP A 45 11.614 -3.714 3.772 1.00 0.00 H new ATOM 0 HA ASP A 45 9.154 -2.931 5.066 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.727 -1.325 4.722 1.00 0.00 H new ATOM 0 HB3 ASP A 45 10.432 -0.990 5.854 1.00 0.00 H new ATOM 644 N TYR A 46 8.192 -1.418 3.270 1.00 0.00 N ATOM 645 CA TYR A 46 7.590 -0.536 2.277 1.00 0.00 C ATOM 646 C TYR A 46 7.905 0.974 2.495 1.00 0.00 C ATOM 647 O TYR A 46 7.475 1.605 3.459 1.00 0.00 O ATOM 648 CB TYR A 46 6.069 -0.797 2.107 1.00 0.00 C ATOM 649 CG TYR A 46 5.365 0.222 1.239 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.653 0.359 -0.112 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.441 1.092 1.797 1.00 0.00 C ATOM 652 CE1 TYR A 46 5.004 1.328 -0.866 1.00 0.00 C ATOM 653 CE2 TYR A 46 3.818 2.043 1.046 1.00 0.00 C ATOM 654 CZ TYR A 46 4.101 2.155 -0.264 1.00 0.00 C ATOM 655 OH TYR A 46 3.504 3.128 -0.975 1.00 0.00 O ATOM 0 H TYR A 46 7.517 -1.860 3.894 1.00 0.00 H new ATOM 0 HA TYR A 46 8.073 -0.796 1.335 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.926 -1.788 1.675 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.600 -0.807 3.091 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.382 -0.288 -0.577 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.210 1.014 2.849 1.00 0.00 H new ATOM 0 HE1 TYR A 46 5.213 1.426 -1.921 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.098 2.706 1.502 1.00 0.00 H new ATOM 0 HH TYR A 46 2.747 3.488 -0.466 1.00 0.00 H new ATOM 665 N ILE A 47 8.652 1.514 1.561 1.00 0.00 N ATOM 666 CA ILE A 47 8.985 2.922 1.519 1.00 0.00 C ATOM 667 C ILE A 47 8.072 3.576 0.478 1.00 0.00 C ATOM 668 O ILE A 47 7.816 2.979 -0.565 1.00 0.00 O ATOM 669 CB ILE A 47 10.476 3.133 1.110 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.417 2.420 2.092 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.819 4.616 1.010 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.290 2.892 3.532 1.00 0.00 C ATOM 0 H ILE A 47 9.054 0.977 0.792 1.00 0.00 H new ATOM 0 HA ILE A 47 8.845 3.365 2.505 1.00 0.00 H new ATOM 0 HB ILE A 47 10.615 2.693 0.123 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.219 1.349 2.054 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.446 2.566 1.763 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.865 4.729 0.723 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.184 5.087 0.259 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.654 5.094 1.976 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.989 2.338 4.159 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.518 3.957 3.587 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.272 2.720 3.883 1.00 0.00 H new ATOM 684 N CYS A 48 7.571 4.783 0.736 1.00 0.00 N ATOM 685 CA CYS A 48 6.664 5.392 -0.206 1.00 0.00 C ATOM 686 C CYS A 48 7.374 6.534 -0.916 1.00 0.00 C ATOM 687 O CYS A 48 8.511 6.855 -0.598 1.00 0.00 O ATOM 688 CB CYS A 48 5.433 5.975 0.505 1.00 0.00 C ATOM 689 SG CYS A 48 5.708 7.607 1.284 1.00 0.00 S ATOM 0 H CYS A 48 7.776 5.337 1.567 1.00 0.00 H new ATOM 0 HA CYS A 48 6.345 4.624 -0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.621 6.063 -0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.105 5.272 1.271 1.00 0.00 H new ATOM 694 N ILE A 49 6.661 7.163 -1.834 1.00 0.00 N ATOM 695 CA ILE A 49 7.135 8.313 -2.590 1.00 0.00 C ATOM 696 C ILE A 49 7.609 9.470 -1.666 1.00 0.00 C ATOM 697 O ILE A 49 8.652 10.049 -1.897 1.00 0.00 O ATOM 698 CB ILE A 49 6.030 8.790 -3.564 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.510 9.967 -4.391 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.738 9.128 -2.828 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.535 10.362 -5.466 1.00 0.00 C ATOM 0 H ILE A 49 5.712 6.882 -2.082 1.00 0.00 H new ATOM 0 HA ILE A 49 8.007 8.002 -3.165 1.00 0.00 H new ATOM 0 HB ILE A 49 5.811 7.965 -4.242 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.684 10.819 -3.734 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.467 9.717 -4.849 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.987 9.459 -3.545 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.375 8.243 -2.304 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.927 9.924 -2.108 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.933 11.209 -6.025 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.380 9.522 -6.143 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.585 10.642 -5.011 1.00 0.00 H new ATOM 713 N ASN A 50 6.860 9.747 -0.582 1.00 0.00 N ATOM 714 CA ASN A 50 7.222 10.846 0.340 1.00 0.00 C ATOM 715 C ASN A 50 8.364 10.417 1.256 1.00 0.00 C ATOM 716 O ASN A 50 9.110 11.235 1.760 1.00 0.00 O ATOM 717 CB ASN A 50 6.028 11.317 1.209 1.00 0.00 C ATOM 718 CG ASN A 50 4.812 11.779 0.419 1.00 0.00 C ATOM 719 OD1 ASN A 50 4.730 12.919 -0.006 1.00 0.00 O ATOM 720 ND2 ASN A 50 3.833 10.923 0.288 1.00 0.00 N ATOM 0 H ASN A 50 6.015 9.237 -0.324 1.00 0.00 H new ATOM 0 HA ASN A 50 7.532 11.683 -0.285 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.729 10.500 1.866 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.361 12.134 1.848 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.971 11.202 -0.180 1.00 0.00 H new ATOM 0 HD22 ASN A 50 3.931 9.976 0.654 1.00 0.00 H new ATOM 727 N CYS A 51 8.479 9.114 1.468 1.00 0.00 N ATOM 728 CA CYS A 51 9.558 8.564 2.281 1.00 0.00 C ATOM 729 C CYS A 51 10.864 8.514 1.501 1.00 0.00 C ATOM 730 O CYS A 51 11.939 8.564 2.068 1.00 0.00 O ATOM 731 CB CYS A 51 9.234 7.160 2.788 1.00 0.00 C ATOM 732 SG CYS A 51 8.048 7.030 4.155 1.00 0.00 S ATOM 0 H CYS A 51 7.839 8.416 1.089 1.00 0.00 H new ATOM 0 HA CYS A 51 9.667 9.231 3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.850 6.578 1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.166 6.690 3.102 1.00 0.00 H new ATOM 737 N ALA A 52 10.757 8.417 0.214 1.00 0.00 N ATOM 738 CA ALA A 52 11.934 8.288 -0.632 1.00 0.00 C ATOM 739 C ALA A 52 12.558 9.649 -0.960 1.00 0.00 C ATOM 740 CB ALA A 52 11.584 7.529 -1.896 1.00 0.00 C ATOM 0 H ALA A 52 9.870 8.423 -0.290 1.00 0.00 H new ATOM 0 HA ALA A 52 12.684 7.724 -0.078 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.471 7.437 -2.523 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.220 6.535 -1.635 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.809 8.068 -2.441 1.00 0.00 H new TER 746 ALA A 52 HETATM 747 ZN ZN A 53 5.909 7.459 3.554 1.00 0.00 ZN HETATM 748 ZN ZN A 54 -5.221 2.969 -1.947 1.00 0.00 ZN