USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 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+ -110:sc= 0.041 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 7 ASN : amide:sc= -0.022 X(o=-0.022,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.543 X(o=-0.54,f=-0.46) USER MOD Single : A 12 CYS SG : rot 180:sc= 0.00131 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0269) USER MOD Single : A 20 GLN : amide:sc= 0.468 X(o=0.47,f=0) USER MOD Single : A 31 GLN : amide:sc= -1.05 K(o=-1.1,f=-7.5!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0054 USER MOD Single : A 40 MET CE :methyl -109:sc= -1.93! (180deg=-4.11!) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 46 TYR OH : rot 133:sc= -0.476 USER MOD Single : A 50 ASN : amide:sc= -0.321 X(o=-0.32,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -12.845 4.120 3.385 1.00 0.00 N ATOM 2 CA SER A 1 -11.874 5.210 3.689 1.00 0.00 C ATOM 3 C SER A 1 -10.833 5.351 2.544 1.00 0.00 C ATOM 4 O SER A 1 -10.550 4.381 1.811 1.00 0.00 O ATOM 5 CB SER A 1 -11.187 4.946 5.064 1.00 0.00 C ATOM 6 OG SER A 1 -10.280 5.991 5.425 1.00 0.00 O ATOM 0 H1 SER A 1 -13.777 4.533 3.180 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.515 3.582 2.558 1.00 0.00 H new ATOM 0 H3 SER A 1 -12.921 3.484 4.204 1.00 0.00 H new ATOM 0 HA SER A 1 -12.411 6.156 3.758 1.00 0.00 H new ATOM 0 HB2 SER A 1 -11.950 4.847 5.836 1.00 0.00 H new ATOM 0 HB3 SER A 1 -10.649 3.999 5.024 1.00 0.00 H new ATOM 0 HG SER A 1 -9.874 5.786 6.293 1.00 0.00 H new ATOM 11 N VAL A 2 -10.281 6.547 2.391 1.00 0.00 N ATOM 12 CA VAL A 2 -9.330 6.825 1.338 1.00 0.00 C ATOM 13 C VAL A 2 -7.935 6.749 1.932 1.00 0.00 C ATOM 14 O VAL A 2 -7.656 7.373 2.960 1.00 0.00 O ATOM 15 CB VAL A 2 -9.573 8.230 0.708 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.517 8.554 -0.341 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.966 8.329 0.091 1.00 0.00 C ATOM 0 H VAL A 2 -10.483 7.345 2.994 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.447 6.091 0.541 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.499 8.960 1.514 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.713 9.540 -0.762 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.530 8.547 0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.551 7.807 -1.134 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.104 9.321 -0.340 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.072 7.576 -0.690 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.718 8.161 0.862 1.00 0.00 H new ATOM 27 N CYS A 3 -7.075 5.971 1.315 1.00 0.00 N ATOM 28 CA CYS A 3 -5.763 5.777 1.857 1.00 0.00 C ATOM 29 C CYS A 3 -4.774 6.763 1.225 1.00 0.00 C ATOM 30 O CYS A 3 -5.158 7.631 0.419 1.00 0.00 O ATOM 31 CB CYS A 3 -5.308 4.314 1.659 1.00 0.00 C ATOM 32 SG CYS A 3 -4.127 4.017 0.303 1.00 0.00 S ATOM 0 H CYS A 3 -7.264 5.470 0.447 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.791 5.973 2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.857 3.966 2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.192 3.701 1.484 1.00 0.00 H new ATOM 37 N ALA A 4 -3.521 6.615 1.562 1.00 0.00 N ATOM 38 CA ALA A 4 -2.493 7.488 1.062 1.00 0.00 C ATOM 39 C ALA A 4 -1.911 6.904 -0.228 1.00 0.00 C ATOM 40 O ALA A 4 -1.470 5.777 -0.235 1.00 0.00 O ATOM 41 CB ALA A 4 -1.396 7.646 2.116 1.00 0.00 C ATOM 0 H ALA A 4 -3.184 5.886 2.191 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.917 8.469 0.847 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.618 8.308 1.735 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.823 8.072 3.024 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.964 6.671 2.341 1.00 0.00 H new ATOM 47 N ALA A 5 -2.010 7.643 -1.326 1.00 0.00 N ATOM 48 CA ALA A 5 -1.350 7.298 -2.585 1.00 0.00 C ATOM 49 C ALA A 5 -1.572 8.399 -3.585 1.00 0.00 C ATOM 50 O ALA A 5 -2.599 9.091 -3.544 1.00 0.00 O ATOM 51 CB ALA A 5 -1.871 5.984 -3.166 1.00 0.00 C ATOM 0 H ALA A 5 -2.554 8.505 -1.371 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.287 7.176 -2.376 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.352 5.768 -4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.692 5.176 -2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.941 6.069 -3.356 1.00 0.00 H new ATOM 57 N GLN A 6 -0.574 8.598 -4.447 1.00 0.00 N ATOM 58 CA GLN A 6 -0.653 9.533 -5.594 1.00 0.00 C ATOM 59 C GLN A 6 -1.980 9.299 -6.376 1.00 0.00 C ATOM 60 O GLN A 6 -2.666 10.242 -6.768 1.00 0.00 O ATOM 61 CB GLN A 6 0.575 9.242 -6.496 1.00 0.00 C ATOM 62 CG GLN A 6 0.809 10.199 -7.646 1.00 0.00 C ATOM 63 CD GLN A 6 1.965 9.772 -8.534 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.095 10.147 -8.308 1.00 0.00 O ATOM 65 NE2 GLN A 6 1.675 8.991 -9.551 1.00 0.00 N ATOM 0 H GLN A 6 0.322 8.116 -4.377 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.646 10.571 -5.262 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.466 9.238 -5.868 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.468 8.237 -6.904 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.098 10.270 -8.246 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.008 11.195 -7.250 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.711 8.696 -9.709 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.414 8.680 -10.182 1.00 0.00 H new ATOM 74 N ASN A 7 -2.321 8.043 -6.545 1.00 0.00 N ATOM 75 CA ASN A 7 -3.599 7.648 -7.142 1.00 0.00 C ATOM 76 C ASN A 7 -4.182 6.490 -6.365 1.00 0.00 C ATOM 77 O ASN A 7 -3.777 5.327 -6.561 1.00 0.00 O ATOM 78 CB ASN A 7 -3.452 7.277 -8.633 1.00 0.00 C ATOM 79 CG ASN A 7 -4.778 6.852 -9.293 1.00 0.00 C ATOM 80 OD1 ASN A 7 -5.512 7.682 -9.819 1.00 0.00 O ATOM 81 ND2 ASN A 7 -5.083 5.567 -9.270 1.00 0.00 N ATOM 0 H ASN A 7 -1.728 7.258 -6.276 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.274 8.502 -7.091 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.043 8.131 -9.173 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.731 6.465 -8.728 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.950 5.241 -9.698 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.452 4.901 -8.825 1.00 0.00 H new ATOM 88 N CYS A 8 -5.103 6.780 -5.465 1.00 0.00 N ATOM 89 CA CYS A 8 -5.678 5.742 -4.671 1.00 0.00 C ATOM 90 C CYS A 8 -6.969 5.228 -5.286 1.00 0.00 C ATOM 91 O CYS A 8 -7.938 5.971 -5.452 1.00 0.00 O ATOM 92 CB CYS A 8 -5.910 6.166 -3.223 1.00 0.00 C ATOM 93 SG CYS A 8 -6.679 4.863 -2.223 1.00 0.00 S ATOM 0 H CYS A 8 -5.457 7.718 -5.276 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.950 4.931 -4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.957 6.447 -2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.544 7.052 -3.206 1.00 0.00 H new ATOM 98 N GLN A 9 -6.954 3.952 -5.639 1.00 0.00 N ATOM 99 CA GLN A 9 -8.078 3.273 -6.198 1.00 0.00 C ATOM 100 C GLN A 9 -8.919 2.783 -5.043 1.00 0.00 C ATOM 101 O GLN A 9 -8.426 2.741 -3.894 1.00 0.00 O ATOM 102 CB GLN A 9 -7.582 2.055 -6.993 1.00 0.00 C ATOM 103 CG GLN A 9 -6.468 2.359 -7.987 1.00 0.00 C ATOM 104 CD GLN A 9 -5.975 1.122 -8.708 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.714 0.193 -8.944 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.698 1.092 -9.023 1.00 0.00 N ATOM 0 H GLN A 9 -6.131 3.358 -5.536 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.647 3.932 -6.854 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.229 1.299 -6.292 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.424 1.622 -7.532 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.827 3.082 -8.719 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.634 2.825 -7.461 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.101 1.892 -8.811 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.305 0.269 -9.480 1.00 0.00 H new ATOM 115 N ARG A 10 -10.148 2.411 -5.309 1.00 0.00 N ATOM 116 CA ARG A 10 -11.034 1.889 -4.264 1.00 0.00 C ATOM 117 C ARG A 10 -11.442 0.422 -4.470 1.00 0.00 C ATOM 118 O ARG A 10 -12.483 0.125 -5.069 1.00 0.00 O ATOM 119 CB ARG A 10 -12.274 2.786 -3.954 1.00 0.00 C ATOM 120 CG ARG A 10 -11.979 4.089 -3.211 1.00 0.00 C ATOM 121 CD ARG A 10 -11.221 5.097 -4.035 1.00 0.00 C ATOM 122 NE ARG A 10 -12.029 5.600 -5.155 1.00 0.00 N ATOM 123 CZ ARG A 10 -11.669 6.592 -5.969 1.00 0.00 C ATOM 124 NH1 ARG A 10 -10.425 7.072 -5.947 1.00 0.00 N ATOM 125 NH2 ARG A 10 -12.537 7.047 -6.851 1.00 0.00 N ATOM 0 H ARG A 10 -10.569 2.455 -6.237 1.00 0.00 H new ATOM 0 HA ARG A 10 -10.408 1.922 -3.372 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -12.768 3.029 -4.895 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -12.982 2.204 -3.363 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -12.920 4.533 -2.886 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -11.406 3.863 -2.312 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.918 5.931 -3.402 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.309 4.641 -4.420 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.932 5.157 -5.322 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.738 6.680 -5.303 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.160 7.831 -6.574 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.471 6.640 -6.904 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.275 7.806 -7.480 1.00 0.00 H new ATOM 139 N PRO A 11 -10.578 -0.513 -4.032 1.00 0.00 N ATOM 140 CA PRO A 11 -10.875 -1.946 -4.005 1.00 0.00 C ATOM 141 C PRO A 11 -11.916 -2.283 -2.934 1.00 0.00 C ATOM 142 O PRO A 11 -12.073 -1.541 -1.966 1.00 0.00 O ATOM 143 CB PRO A 11 -9.532 -2.580 -3.614 1.00 0.00 C ATOM 144 CG PRO A 11 -8.528 -1.529 -3.871 1.00 0.00 C ATOM 145 CD PRO A 11 -9.226 -0.244 -3.598 1.00 0.00 C ATOM 0 HA PRO A 11 -11.278 -2.297 -4.955 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.528 -2.883 -2.567 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.330 -3.473 -4.205 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.658 -1.649 -3.225 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.169 -1.571 -4.899 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.186 0.021 -2.541 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.781 0.583 -4.151 1.00 0.00 H new ATOM 153 N CYS A 12 -12.593 -3.403 -3.105 1.00 0.00 N ATOM 154 CA CYS A 12 -13.627 -3.831 -2.173 1.00 0.00 C ATOM 155 C CYS A 12 -13.502 -5.332 -1.850 1.00 0.00 C ATOM 156 O CYS A 12 -14.476 -5.986 -1.478 1.00 0.00 O ATOM 157 CB CYS A 12 -14.975 -3.528 -2.808 1.00 0.00 C ATOM 158 SG CYS A 12 -15.144 -4.181 -4.487 1.00 0.00 S ATOM 0 H CYS A 12 -12.445 -4.040 -3.888 1.00 0.00 H new ATOM 0 HA CYS A 12 -13.521 -3.296 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -15.764 -3.946 -2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -15.123 -2.448 -2.830 1.00 0.00 H new ATOM 0 HG CYS A 12 -16.320 -3.881 -4.953 1.00 0.00 H new ATOM 164 N LYS A 13 -12.286 -5.860 -1.937 1.00 0.00 N ATOM 165 CA LYS A 13 -12.080 -7.287 -1.706 1.00 0.00 C ATOM 166 C LYS A 13 -11.688 -7.577 -0.284 1.00 0.00 C ATOM 167 O LYS A 13 -11.029 -6.769 0.352 1.00 0.00 O ATOM 168 CB LYS A 13 -11.040 -7.863 -2.663 1.00 0.00 C ATOM 169 CG LYS A 13 -11.390 -7.685 -4.132 1.00 0.00 C ATOM 170 CD LYS A 13 -10.347 -8.336 -5.022 1.00 0.00 C ATOM 171 CE LYS A 13 -10.645 -8.113 -6.495 1.00 0.00 C ATOM 172 NZ LYS A 13 -9.689 -8.833 -7.369 1.00 0.00 N ATOM 0 H LYS A 13 -11.442 -5.334 -2.161 1.00 0.00 H new ATOM 0 HA LYS A 13 -13.037 -7.773 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.079 -7.388 -2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.918 -8.926 -2.455 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.368 -8.122 -4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.462 -6.623 -4.366 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.363 -7.932 -4.785 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.310 -9.406 -4.816 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.659 -8.447 -6.714 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.606 -7.046 -6.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.927 -8.654 -8.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.723 -8.497 -7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.744 -9.854 -7.177 1.00 0.00 H new ATOM 186 N ASP A 14 -12.128 -8.728 0.213 1.00 0.00 N ATOM 187 CA ASP A 14 -11.726 -9.203 1.531 1.00 0.00 C ATOM 188 C ASP A 14 -10.259 -9.555 1.474 1.00 0.00 C ATOM 189 O ASP A 14 -9.457 -9.100 2.289 1.00 0.00 O ATOM 190 CB ASP A 14 -12.526 -10.455 1.941 1.00 0.00 C ATOM 191 CG ASP A 14 -14.021 -10.241 1.966 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.663 -10.435 0.909 1.00 0.00 O ATOM 193 OD2 ASP A 14 -14.570 -9.894 3.031 1.00 0.00 O ATOM 0 H ASP A 14 -12.767 -9.352 -0.281 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.918 -8.421 2.266 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.296 -11.265 1.249 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.198 -10.777 2.929 1.00 0.00 H new ATOM 198 N LYS A 15 -9.914 -10.405 0.516 1.00 0.00 N ATOM 199 CA LYS A 15 -8.531 -10.774 0.254 1.00 0.00 C ATOM 200 C LYS A 15 -7.778 -9.646 -0.492 1.00 0.00 C ATOM 201 O LYS A 15 -7.841 -9.553 -1.726 1.00 0.00 O ATOM 202 CB LYS A 15 -8.481 -12.063 -0.584 1.00 0.00 C ATOM 203 CG LYS A 15 -9.089 -13.295 0.076 1.00 0.00 C ATOM 204 CD LYS A 15 -9.176 -14.447 -0.926 1.00 0.00 C ATOM 205 CE LYS A 15 -9.715 -15.736 -0.287 1.00 0.00 C ATOM 206 NZ LYS A 15 -8.773 -16.320 0.701 1.00 0.00 N ATOM 0 H LYS A 15 -10.587 -10.858 -0.102 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.042 -10.938 1.214 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.998 -11.884 -1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.440 -12.278 -0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.483 -13.594 0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.083 -13.059 0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.822 -14.157 -1.754 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.188 -14.637 -1.344 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.665 -15.524 0.203 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.916 -16.468 -1.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.145 -17.230 1.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.847 -16.470 0.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.666 -15.669 1.505 1.00 0.00 H new ATOM 220 N VAL A 16 -7.149 -8.771 0.267 1.00 0.00 N ATOM 221 CA VAL A 16 -6.281 -7.720 -0.258 1.00 0.00 C ATOM 222 C VAL A 16 -5.519 -7.024 0.872 1.00 0.00 C ATOM 223 O VAL A 16 -6.045 -6.187 1.604 1.00 0.00 O ATOM 224 CB VAL A 16 -6.994 -6.682 -1.185 1.00 0.00 C ATOM 225 CG1 VAL A 16 -8.172 -6.040 -0.488 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.999 -5.627 -1.677 1.00 0.00 C ATOM 0 H VAL A 16 -7.224 -8.765 1.284 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.571 -8.233 -0.907 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.381 -7.215 -2.053 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.646 -5.324 -1.159 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.893 -6.808 -0.210 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.828 -5.524 0.408 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.514 -4.914 -2.321 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.572 -5.102 -0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.202 -6.113 -2.239 1.00 0.00 H new ATOM 236 N ASP A 17 -4.316 -7.451 1.040 1.00 0.00 N ATOM 237 CA ASP A 17 -3.393 -6.934 2.056 1.00 0.00 C ATOM 238 C ASP A 17 -2.969 -5.474 1.817 1.00 0.00 C ATOM 239 O ASP A 17 -2.760 -5.032 0.674 1.00 0.00 O ATOM 240 CB ASP A 17 -2.167 -7.850 2.193 1.00 0.00 C ATOM 241 CG ASP A 17 -2.533 -9.255 2.654 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.642 -9.471 3.870 1.00 0.00 O ATOM 243 OD2 ASP A 17 -2.730 -10.146 1.794 1.00 0.00 O ATOM 0 H ASP A 17 -3.911 -8.193 0.469 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.944 -6.934 2.997 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.653 -7.909 1.233 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.467 -7.410 2.903 1.00 0.00 H new ATOM 248 N TRP A 18 -2.838 -4.740 2.910 1.00 0.00 N ATOM 249 CA TRP A 18 -2.486 -3.307 2.924 1.00 0.00 C ATOM 250 C TRP A 18 -1.063 -3.125 3.460 1.00 0.00 C ATOM 251 O TRP A 18 -0.536 -4.023 4.130 1.00 0.00 O ATOM 252 CB TRP A 18 -3.461 -2.540 3.822 1.00 0.00 C ATOM 253 CG TRP A 18 -4.890 -2.501 3.341 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.674 -3.553 3.006 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.706 -1.336 3.189 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.910 -3.130 2.615 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.969 -1.768 2.741 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.489 0.027 3.395 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -8.005 -0.883 2.481 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.518 0.907 3.141 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.768 0.453 2.693 1.00 0.00 C ATOM 0 H TRP A 18 -2.975 -5.124 3.845 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.545 -2.921 1.906 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.442 -2.988 4.816 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.103 -1.516 3.927 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.363 -4.586 3.043 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.666 -3.729 2.283 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.533 0.385 3.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.963 -1.232 2.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.360 1.965 3.289 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.558 1.167 2.512 1.00 0.00 H new ATOM 272 N VAL A 19 -0.438 -1.982 3.176 1.00 0.00 N ATOM 273 CA VAL A 19 0.935 -1.732 3.612 1.00 0.00 C ATOM 274 C VAL A 19 1.077 -0.362 4.311 1.00 0.00 C ATOM 275 O VAL A 19 0.420 0.607 3.951 1.00 0.00 O ATOM 276 CB VAL A 19 1.964 -1.829 2.437 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.047 -3.241 1.887 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.602 -0.865 1.309 1.00 0.00 C ATOM 0 H VAL A 19 -0.859 -1.218 2.648 1.00 0.00 H new ATOM 0 HA VAL A 19 1.163 -2.519 4.330 1.00 0.00 H new ATOM 0 HB VAL A 19 2.938 -1.554 2.843 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.771 -3.272 1.073 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.361 -3.922 2.678 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.069 -3.545 1.515 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.334 -0.953 0.506 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.611 -1.109 0.926 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.602 0.157 1.689 1.00 0.00 H new ATOM 288 N GLN A 20 1.915 -0.322 5.318 1.00 0.00 N ATOM 289 CA GLN A 20 2.220 0.906 6.048 1.00 0.00 C ATOM 290 C GLN A 20 3.679 1.292 5.778 1.00 0.00 C ATOM 291 O GLN A 20 4.549 0.416 5.715 1.00 0.00 O ATOM 292 CB GLN A 20 1.975 0.703 7.547 1.00 0.00 C ATOM 293 CG GLN A 20 2.217 1.936 8.404 1.00 0.00 C ATOM 294 CD GLN A 20 2.030 1.676 9.887 1.00 0.00 C ATOM 295 OE1 GLN A 20 2.963 1.299 10.584 1.00 0.00 O ATOM 296 NE2 GLN A 20 0.835 1.887 10.378 1.00 0.00 N ATOM 0 H GLN A 20 2.414 -1.142 5.664 1.00 0.00 H new ATOM 0 HA GLN A 20 1.569 1.712 5.710 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.946 0.373 7.692 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.620 -0.101 7.901 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.230 2.299 8.230 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.536 2.728 8.091 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.081 2.201 9.767 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.658 1.737 11.371 1.00 0.00 H new ATOM 305 N CYS A 21 3.934 2.576 5.579 1.00 0.00 N ATOM 306 CA CYS A 21 5.281 3.044 5.277 1.00 0.00 C ATOM 307 C CYS A 21 6.138 3.098 6.521 1.00 0.00 C ATOM 308 O CYS A 21 6.054 4.032 7.318 1.00 0.00 O ATOM 309 CB CYS A 21 5.255 4.395 4.549 1.00 0.00 C ATOM 310 SG CYS A 21 6.857 5.034 3.997 1.00 0.00 S ATOM 0 H CYS A 21 3.229 3.312 5.621 1.00 0.00 H new ATOM 0 HA CYS A 21 5.736 2.320 4.601 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.604 4.304 3.679 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.801 5.133 5.211 1.00 0.00 H new ATOM 315 N ASP A 22 6.985 2.088 6.674 1.00 0.00 N ATOM 316 CA ASP A 22 7.855 1.985 7.843 1.00 0.00 C ATOM 317 C ASP A 22 9.152 2.730 7.546 1.00 0.00 C ATOM 318 O ASP A 22 10.133 2.669 8.284 1.00 0.00 O ATOM 319 CB ASP A 22 8.147 0.513 8.164 1.00 0.00 C ATOM 320 CG ASP A 22 8.018 0.169 9.656 1.00 0.00 C ATOM 321 OD1 ASP A 22 8.237 1.041 10.527 1.00 0.00 O ATOM 322 OD2 ASP A 22 7.709 -1.000 9.977 1.00 0.00 O ATOM 0 H ASP A 22 7.089 1.327 6.003 1.00 0.00 H new ATOM 0 HA ASP A 22 7.364 2.427 8.710 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.463 -0.116 7.595 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.156 0.271 7.830 1.00 0.00 H new ATOM 327 N GLY A 23 9.129 3.469 6.442 1.00 0.00 N ATOM 328 CA GLY A 23 10.245 4.261 6.065 1.00 0.00 C ATOM 329 C GLY A 23 10.149 5.627 6.684 1.00 0.00 C ATOM 330 O GLY A 23 11.025 6.472 6.485 1.00 0.00 O ATOM 0 H GLY A 23 8.335 3.522 5.804 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.168 3.775 6.382 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.287 4.349 4.979 1.00 0.00 H new ATOM 334 N GLY A 24 9.057 5.867 7.412 1.00 0.00 N ATOM 335 CA GLY A 24 8.919 7.116 8.105 1.00 0.00 C ATOM 336 C GLY A 24 7.522 7.650 8.171 1.00 0.00 C ATOM 337 O GLY A 24 7.208 8.398 9.083 1.00 0.00 O ATOM 0 H GLY A 24 8.279 5.218 7.526 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.294 6.994 9.121 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.553 7.857 7.618 1.00 0.00 H new ATOM 341 N CYS A 25 6.665 7.304 7.228 1.00 0.00 N ATOM 342 CA CYS A 25 5.347 7.884 7.292 1.00 0.00 C ATOM 343 C CYS A 25 4.279 6.838 7.547 1.00 0.00 C ATOM 344 O CYS A 25 3.821 6.169 6.634 1.00 0.00 O ATOM 345 CB CYS A 25 5.004 8.825 6.099 1.00 0.00 C ATOM 346 SG CYS A 25 4.703 8.050 4.496 1.00 0.00 S ATOM 0 H CYS A 25 6.844 6.664 6.455 1.00 0.00 H new ATOM 0 HA CYS A 25 5.361 8.544 8.160 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.118 9.401 6.367 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.823 9.535 5.982 1.00 0.00 H new ATOM 351 N ASP A 26 4.026 6.627 8.829 1.00 0.00 N ATOM 352 CA ASP A 26 2.925 5.742 9.421 1.00 0.00 C ATOM 353 C ASP A 26 1.511 5.758 8.720 1.00 0.00 C ATOM 354 O ASP A 26 0.550 5.220 9.277 1.00 0.00 O ATOM 355 CB ASP A 26 2.757 6.031 10.947 1.00 0.00 C ATOM 356 CG ASP A 26 2.257 7.443 11.295 1.00 0.00 C ATOM 357 OD1 ASP A 26 3.018 8.412 11.089 1.00 0.00 O ATOM 358 OD2 ASP A 26 1.116 7.577 11.839 1.00 0.00 O ATOM 0 H ASP A 26 4.587 7.071 9.556 1.00 0.00 H new ATOM 0 HA ASP A 26 3.296 4.735 9.231 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.061 5.303 11.364 1.00 0.00 H new ATOM 0 HB3 ASP A 26 3.717 5.871 11.438 1.00 0.00 H new ATOM 363 N GLU A 27 1.404 6.292 7.523 1.00 0.00 N ATOM 364 CA GLU A 27 0.162 6.281 6.776 1.00 0.00 C ATOM 365 C GLU A 27 -0.010 4.917 6.070 1.00 0.00 C ATOM 366 O GLU A 27 0.970 4.164 5.898 1.00 0.00 O ATOM 367 CB GLU A 27 0.086 7.457 5.773 1.00 0.00 C ATOM 368 CG GLU A 27 0.113 8.833 6.450 1.00 0.00 C ATOM 369 CD GLU A 27 -0.159 10.000 5.507 1.00 0.00 C ATOM 370 OE1 GLU A 27 -1.349 10.259 5.169 1.00 0.00 O ATOM 371 OE2 GLU A 27 0.797 10.681 5.110 1.00 0.00 O ATOM 0 H GLU A 27 2.177 6.748 7.038 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.663 6.417 7.475 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.921 7.386 5.076 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.828 7.366 5.186 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.628 8.846 7.250 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.088 8.977 6.916 1.00 0.00 H new ATOM 378 N TRP A 28 -1.232 4.605 5.683 1.00 0.00 N ATOM 379 CA TRP A 28 -1.545 3.320 5.057 1.00 0.00 C ATOM 380 C TRP A 28 -1.783 3.451 3.567 1.00 0.00 C ATOM 381 O TRP A 28 -2.552 4.313 3.121 1.00 0.00 O ATOM 382 CB TRP A 28 -2.732 2.635 5.737 1.00 0.00 C ATOM 383 CG TRP A 28 -2.434 2.123 7.120 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.334 2.852 8.278 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.215 0.759 7.481 1.00 0.00 C ATOM 386 NE1 TRP A 28 -2.056 2.013 9.335 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.983 0.721 8.866 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.192 -0.434 6.758 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.735 -0.461 9.541 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.945 -1.608 7.428 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.718 -1.613 8.811 1.00 0.00 C ATOM 0 H TRP A 28 -2.035 5.225 5.789 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.667 2.689 5.193 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.562 3.340 5.793 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.062 1.802 5.116 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.455 3.923 8.350 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.926 2.302 10.305 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.365 -0.435 5.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.561 -0.471 10.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.926 -2.539 6.882 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.525 -2.551 9.310 1.00 0.00 H new ATOM 402 N PHE A 29 -1.110 2.597 2.811 1.00 0.00 N ATOM 403 CA PHE A 29 -1.184 2.586 1.359 1.00 0.00 C ATOM 404 C PHE A 29 -1.739 1.210 0.872 1.00 0.00 C ATOM 405 O PHE A 29 -1.579 0.184 1.546 1.00 0.00 O ATOM 406 CB PHE A 29 0.249 2.806 0.760 1.00 0.00 C ATOM 407 CG PHE A 29 0.993 4.032 1.285 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.537 4.033 2.563 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.160 5.168 0.504 1.00 0.00 C ATOM 410 CE1 PHE A 29 2.218 5.129 3.049 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.847 6.274 0.989 1.00 0.00 C ATOM 412 CZ PHE A 29 2.372 6.249 2.269 1.00 0.00 C ATOM 0 H PHE A 29 -0.490 1.884 3.194 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.847 3.385 1.027 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.851 1.921 0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.163 2.889 -0.323 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.425 3.159 3.188 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.750 5.192 -0.495 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.632 5.107 4.046 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.971 7.150 0.369 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.902 7.108 2.654 1.00 0.00 H new ATOM 422 N HIS A 30 -2.406 1.196 -0.285 1.00 0.00 N ATOM 423 CA HIS A 30 -2.864 -0.063 -0.928 1.00 0.00 C ATOM 424 C HIS A 30 -1.772 -0.573 -1.812 1.00 0.00 C ATOM 425 O HIS A 30 -1.127 0.221 -2.489 1.00 0.00 O ATOM 426 CB HIS A 30 -4.085 0.157 -1.851 1.00 0.00 C ATOM 427 CG HIS A 30 -5.433 0.322 -1.248 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.039 1.540 -1.150 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.337 -0.588 -0.848 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.278 1.374 -0.711 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.481 0.085 -0.522 1.00 0.00 N ATOM 0 H HIS A 30 -2.647 2.039 -0.806 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.129 -0.751 -0.125 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.885 1.043 -2.453 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.134 -0.689 -2.536 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.187 -1.656 -0.794 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.998 2.160 -0.538 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.347 -0.339 -0.188 1.00 0.00 H new ATOM 439 N GLN A 31 -1.585 -1.885 -1.855 1.00 0.00 N ATOM 440 CA GLN A 31 -0.585 -2.457 -2.750 1.00 0.00 C ATOM 441 C GLN A 31 -0.826 -2.062 -4.204 1.00 0.00 C ATOM 442 O GLN A 31 0.042 -1.527 -4.822 1.00 0.00 O ATOM 443 CB GLN A 31 -0.439 -3.977 -2.603 1.00 0.00 C ATOM 444 CG GLN A 31 0.178 -4.423 -1.288 1.00 0.00 C ATOM 445 CD GLN A 31 0.333 -5.923 -1.204 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.337 -6.469 -1.606 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.638 -6.574 -0.651 1.00 0.00 N ATOM 0 H GLN A 31 -2.100 -2.563 -1.293 1.00 0.00 H new ATOM 0 HA GLN A 31 0.367 -2.025 -2.440 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.423 -4.436 -2.703 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.173 -4.352 -3.423 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.154 -3.952 -1.170 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.444 -4.078 -0.462 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.466 -6.075 -0.326 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.575 -7.586 -0.540 1.00 0.00 H new ATOM 456 N VAL A 32 -2.018 -2.267 -4.706 1.00 0.00 N ATOM 457 CA VAL A 32 -2.312 -1.956 -6.108 1.00 0.00 C ATOM 458 C VAL A 32 -2.263 -0.433 -6.404 1.00 0.00 C ATOM 459 O VAL A 32 -1.742 -0.001 -7.441 1.00 0.00 O ATOM 460 CB VAL A 32 -3.689 -2.524 -6.549 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.787 -1.929 -5.718 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.934 -2.224 -8.010 1.00 0.00 C ATOM 0 H VAL A 32 -2.805 -2.645 -4.179 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.526 -2.441 -6.687 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.680 -3.604 -6.404 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.746 -2.336 -6.038 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.621 -2.172 -4.668 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.792 -0.846 -5.843 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.902 -2.627 -8.307 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.927 -1.145 -8.166 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.150 -2.683 -8.612 1.00 0.00 H new ATOM 472 N CYS A 33 -2.790 0.359 -5.476 1.00 0.00 N ATOM 473 CA CYS A 33 -2.908 1.784 -5.704 1.00 0.00 C ATOM 474 C CYS A 33 -1.526 2.471 -5.673 1.00 0.00 C ATOM 475 O CYS A 33 -1.324 3.490 -6.327 1.00 0.00 O ATOM 476 CB CYS A 33 -3.968 2.464 -4.755 1.00 0.00 C ATOM 477 SG CYS A 33 -3.398 2.937 -3.114 1.00 0.00 S ATOM 0 H CYS A 33 -3.137 0.038 -4.572 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.301 1.923 -6.711 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.348 3.356 -5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.809 1.780 -4.639 1.00 0.00 H new ATOM 482 N VAL A 34 -0.576 1.885 -4.934 1.00 0.00 N ATOM 483 CA VAL A 34 0.747 2.426 -4.858 1.00 0.00 C ATOM 484 C VAL A 34 1.791 1.507 -5.608 1.00 0.00 C ATOM 485 O VAL A 34 3.004 1.736 -5.551 1.00 0.00 O ATOM 486 CB VAL A 34 1.143 2.628 -3.378 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.813 1.440 -2.735 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.857 3.916 -3.181 1.00 0.00 C ATOM 0 H VAL A 34 -0.719 1.036 -4.387 1.00 0.00 H new ATOM 0 HA VAL A 34 0.756 3.394 -5.360 1.00 0.00 H new ATOM 0 HB VAL A 34 0.209 2.700 -2.821 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.054 1.675 -1.698 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.141 0.582 -2.766 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.729 1.202 -3.275 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.122 4.028 -2.130 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.763 3.926 -3.787 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.210 4.740 -3.482 1.00 0.00 H new ATOM 498 N GLY A 35 1.276 0.510 -6.337 1.00 0.00 N ATOM 499 CA GLY A 35 2.120 -0.423 -7.138 1.00 0.00 C ATOM 500 C GLY A 35 3.087 -1.362 -6.359 1.00 0.00 C ATOM 501 O GLY A 35 4.218 -1.597 -6.795 1.00 0.00 O ATOM 0 H GLY A 35 0.276 0.317 -6.397 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.457 -1.046 -7.739 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.714 0.172 -7.832 1.00 0.00 H new ATOM 505 N VAL A 36 2.641 -1.906 -5.251 1.00 0.00 N ATOM 506 CA VAL A 36 3.400 -2.883 -4.482 1.00 0.00 C ATOM 507 C VAL A 36 3.026 -4.272 -4.942 1.00 0.00 C ATOM 508 O VAL A 36 1.901 -4.492 -5.387 1.00 0.00 O ATOM 509 CB VAL A 36 3.090 -2.744 -2.963 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.715 -3.859 -2.141 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.531 -1.404 -2.455 1.00 0.00 C ATOM 0 H VAL A 36 1.731 -1.685 -4.848 1.00 0.00 H new ATOM 0 HA VAL A 36 4.464 -2.707 -4.640 1.00 0.00 H new ATOM 0 HB VAL A 36 2.009 -2.828 -2.848 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.470 -3.717 -1.089 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.327 -4.820 -2.477 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.798 -3.841 -2.267 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.306 -1.326 -1.391 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.604 -1.292 -2.608 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.004 -0.618 -2.996 1.00 0.00 H new ATOM 521 N SER A 37 3.956 -5.205 -4.868 1.00 0.00 N ATOM 522 CA SER A 37 3.661 -6.557 -5.211 1.00 0.00 C ATOM 523 C SER A 37 3.447 -7.336 -3.914 1.00 0.00 C ATOM 524 O SER A 37 4.059 -6.994 -2.892 1.00 0.00 O ATOM 525 CB SER A 37 4.823 -7.129 -6.019 1.00 0.00 C ATOM 526 OG SER A 37 6.057 -6.957 -5.329 1.00 0.00 O ATOM 0 H SER A 37 4.918 -5.038 -4.572 1.00 0.00 H new ATOM 0 HA SER A 37 2.760 -6.626 -5.820 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.652 -8.189 -6.208 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.873 -6.636 -6.990 1.00 0.00 H new ATOM 0 HG SER A 37 6.787 -7.332 -5.865 1.00 0.00 H new ATOM 532 N PRO A 38 2.608 -8.398 -3.918 1.00 0.00 N ATOM 533 CA PRO A 38 2.277 -9.171 -2.697 1.00 0.00 C ATOM 534 C PRO A 38 3.516 -9.631 -1.937 1.00 0.00 C ATOM 535 O PRO A 38 3.538 -9.660 -0.707 1.00 0.00 O ATOM 536 CB PRO A 38 1.513 -10.393 -3.245 1.00 0.00 C ATOM 537 CG PRO A 38 1.782 -10.382 -4.710 1.00 0.00 C ATOM 538 CD PRO A 38 1.925 -8.945 -5.087 1.00 0.00 C ATOM 0 HA PRO A 38 1.711 -8.571 -1.984 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.863 -11.317 -2.785 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.445 -10.318 -3.038 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.688 -10.940 -4.945 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.967 -10.851 -5.261 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.508 -8.817 -5.999 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.960 -8.469 -5.257 1.00 0.00 H new ATOM 546 N GLU A 39 4.562 -9.946 -2.681 1.00 0.00 N ATOM 547 CA GLU A 39 5.768 -10.437 -2.129 1.00 0.00 C ATOM 548 C GLU A 39 6.559 -9.351 -1.411 1.00 0.00 C ATOM 549 O GLU A 39 7.293 -9.643 -0.482 1.00 0.00 O ATOM 550 CB GLU A 39 6.602 -11.041 -3.229 1.00 0.00 C ATOM 551 CG GLU A 39 5.952 -12.212 -3.957 1.00 0.00 C ATOM 552 CD GLU A 39 6.850 -12.798 -5.014 1.00 0.00 C ATOM 553 OE1 GLU A 39 6.992 -12.178 -6.082 1.00 0.00 O ATOM 554 OE2 GLU A 39 7.423 -13.867 -4.780 1.00 0.00 O ATOM 0 H GLU A 39 4.576 -9.859 -3.697 1.00 0.00 H new ATOM 0 HA GLU A 39 5.516 -11.193 -1.385 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.835 -10.264 -3.957 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.549 -11.376 -2.805 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.691 -12.986 -3.235 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.022 -11.879 -4.418 1.00 0.00 H new ATOM 561 N MET A 40 6.404 -8.094 -1.828 1.00 0.00 N ATOM 562 CA MET A 40 7.175 -7.014 -1.218 1.00 0.00 C ATOM 563 C MET A 40 6.626 -6.744 0.160 1.00 0.00 C ATOM 564 O MET A 40 7.371 -6.483 1.086 1.00 0.00 O ATOM 565 CB MET A 40 7.164 -5.701 -2.046 1.00 0.00 C ATOM 566 CG MET A 40 8.250 -4.730 -1.556 1.00 0.00 C ATOM 567 SD MET A 40 8.422 -3.179 -2.497 1.00 0.00 S ATOM 568 CE MET A 40 7.009 -2.257 -1.942 1.00 0.00 C ATOM 0 H MET A 40 5.766 -7.804 -2.569 1.00 0.00 H new ATOM 0 HA MET A 40 8.213 -7.344 -1.175 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.325 -5.930 -3.099 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.186 -5.227 -1.969 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.042 -4.479 -0.516 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.208 -5.250 -1.573 1.00 0.00 H new ATOM 0 HE1 MET A 40 6.278 -2.192 -2.748 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.561 -2.759 -1.084 1.00 0.00 H new ATOM 0 HE3 MET A 40 7.320 -1.253 -1.653 1.00 0.00 H new ATOM 578 N ALA A 41 5.310 -6.843 0.271 1.00 0.00 N ATOM 579 CA ALA A 41 4.579 -6.629 1.527 1.00 0.00 C ATOM 580 C ALA A 41 5.026 -7.620 2.629 1.00 0.00 C ATOM 581 O ALA A 41 5.019 -7.287 3.811 1.00 0.00 O ATOM 582 CB ALA A 41 3.074 -6.767 1.263 1.00 0.00 C ATOM 0 H ALA A 41 4.704 -7.077 -0.516 1.00 0.00 H new ATOM 0 HA ALA A 41 4.802 -5.625 1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.526 -6.609 2.192 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.764 -6.024 0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.862 -7.766 0.881 1.00 0.00 H new ATOM 588 N GLU A 42 5.411 -8.826 2.227 1.00 0.00 N ATOM 589 CA GLU A 42 5.829 -9.854 3.183 1.00 0.00 C ATOM 590 C GLU A 42 7.358 -9.899 3.368 1.00 0.00 C ATOM 591 O GLU A 42 7.857 -10.387 4.385 1.00 0.00 O ATOM 592 CB GLU A 42 5.331 -11.263 2.750 1.00 0.00 C ATOM 593 CG GLU A 42 3.820 -11.428 2.642 1.00 0.00 C ATOM 594 CD GLU A 42 3.407 -12.861 2.275 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.362 -13.735 3.181 1.00 0.00 O ATOM 596 OE2 GLU A 42 3.126 -13.135 1.086 1.00 0.00 O ATOM 0 H GLU A 42 5.444 -9.119 1.250 1.00 0.00 H new ATOM 0 HA GLU A 42 5.375 -9.580 4.135 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.774 -11.503 1.783 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.707 -11.996 3.464 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.359 -11.153 3.591 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.436 -10.739 1.890 1.00 0.00 H new ATOM 603 N ASN A 43 8.103 -9.382 2.404 1.00 0.00 N ATOM 604 CA ASN A 43 9.547 -9.551 2.422 1.00 0.00 C ATOM 605 C ASN A 43 10.356 -8.284 2.629 1.00 0.00 C ATOM 606 O ASN A 43 11.415 -8.336 3.252 1.00 0.00 O ATOM 607 CB ASN A 43 10.023 -10.262 1.157 1.00 0.00 C ATOM 608 CG ASN A 43 9.613 -11.713 1.092 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.482 -12.382 2.107 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.412 -12.213 -0.099 1.00 0.00 N ATOM 0 H ASN A 43 7.740 -8.851 1.612 1.00 0.00 H new ATOM 0 HA ASN A 43 9.733 -10.161 3.306 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.626 -9.741 0.286 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.110 -10.197 1.100 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.137 -13.190 -0.202 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.530 -11.626 -0.925 1.00 0.00 H new ATOM 617 N GLU A 44 9.904 -7.161 2.133 1.00 0.00 N ATOM 618 CA GLU A 44 10.748 -5.976 2.196 1.00 0.00 C ATOM 619 C GLU A 44 10.088 -4.817 2.905 1.00 0.00 C ATOM 620 O GLU A 44 8.868 -4.783 3.086 1.00 0.00 O ATOM 621 CB GLU A 44 11.244 -5.539 0.807 1.00 0.00 C ATOM 622 CG GLU A 44 12.002 -6.616 0.055 1.00 0.00 C ATOM 623 CD GLU A 44 12.637 -6.110 -1.209 1.00 0.00 C ATOM 624 OE1 GLU A 44 11.927 -5.920 -2.209 1.00 0.00 O ATOM 625 OE2 GLU A 44 13.880 -5.932 -1.215 1.00 0.00 O ATOM 0 H GLU A 44 8.992 -7.033 1.695 1.00 0.00 H new ATOM 0 HA GLU A 44 11.613 -6.272 2.790 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.388 -5.227 0.209 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.889 -4.667 0.920 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.775 -7.029 0.703 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.320 -7.431 -0.188 1.00 0.00 H new ATOM 632 N ASP A 45 10.910 -3.863 3.283 1.00 0.00 N ATOM 633 CA ASP A 45 10.473 -2.680 3.987 1.00 0.00 C ATOM 634 C ASP A 45 9.939 -1.644 2.996 1.00 0.00 C ATOM 635 O ASP A 45 10.683 -1.143 2.121 1.00 0.00 O ATOM 636 CB ASP A 45 11.659 -2.143 4.797 1.00 0.00 C ATOM 637 CG ASP A 45 11.375 -0.868 5.513 1.00 0.00 C ATOM 638 OD1 ASP A 45 10.772 -0.920 6.603 1.00 0.00 O ATOM 639 OD2 ASP A 45 11.798 0.176 5.009 1.00 0.00 O ATOM 0 H ASP A 45 11.914 -3.889 3.107 1.00 0.00 H new ATOM 0 HA ASP A 45 9.656 -2.914 4.669 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.960 -2.897 5.524 1.00 0.00 H new ATOM 0 HB3 ASP A 45 12.505 -1.991 4.126 1.00 0.00 H new ATOM 644 N TYR A 46 8.640 -1.362 3.106 1.00 0.00 N ATOM 645 CA TYR A 46 7.966 -0.406 2.225 1.00 0.00 C ATOM 646 C TYR A 46 8.346 1.052 2.487 1.00 0.00 C ATOM 647 O TYR A 46 7.963 1.667 3.505 1.00 0.00 O ATOM 648 CB TYR A 46 6.404 -0.588 2.205 1.00 0.00 C ATOM 649 CG TYR A 46 5.651 0.485 1.387 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.405 0.337 0.027 1.00 0.00 C ATOM 651 CD2 TYR A 46 5.217 1.649 1.990 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.756 1.339 -0.684 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.567 2.629 1.297 1.00 0.00 C ATOM 654 CZ TYR A 46 4.350 2.478 -0.032 1.00 0.00 C ATOM 655 OH TYR A 46 3.730 3.472 -0.727 1.00 0.00 O ATOM 0 H TYR A 46 8.028 -1.786 3.803 1.00 0.00 H new ATOM 0 HA TYR A 46 8.338 -0.648 1.230 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.169 -1.571 1.797 1.00 0.00 H new ATOM 0 HB3 TYR A 46 6.035 -0.572 3.230 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.720 -0.563 -0.480 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.398 1.789 3.046 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.572 1.223 -1.742 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.228 3.520 1.805 1.00 0.00 H new ATOM 0 HH TYR A 46 2.933 3.765 -0.238 1.00 0.00 H new ATOM 665 N ILE A 47 9.081 1.584 1.560 1.00 0.00 N ATOM 666 CA ILE A 47 9.371 2.986 1.510 1.00 0.00 C ATOM 667 C ILE A 47 8.382 3.553 0.496 1.00 0.00 C ATOM 668 O ILE A 47 8.027 2.856 -0.449 1.00 0.00 O ATOM 669 CB ILE A 47 10.819 3.270 1.011 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.873 2.532 1.873 1.00 0.00 C ATOM 671 CG2 ILE A 47 11.082 4.767 1.036 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.931 2.970 3.320 1.00 0.00 C ATOM 0 H ILE A 47 9.504 1.048 0.803 1.00 0.00 H new ATOM 0 HA ILE A 47 9.289 3.430 2.502 1.00 0.00 H new ATOM 0 HB ILE A 47 10.906 2.898 -0.010 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.664 1.463 1.840 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.855 2.679 1.424 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.095 4.964 0.687 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.369 5.273 0.385 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.970 5.139 2.054 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.697 2.398 3.843 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.174 4.031 3.369 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.964 2.797 3.792 1.00 0.00 H new ATOM 684 N CYS A 48 7.910 4.768 0.674 1.00 0.00 N ATOM 685 CA CYS A 48 6.930 5.295 -0.252 1.00 0.00 C ATOM 686 C CYS A 48 7.558 6.351 -1.154 1.00 0.00 C ATOM 687 O CYS A 48 8.720 6.715 -0.984 1.00 0.00 O ATOM 688 CB CYS A 48 5.818 5.966 0.519 1.00 0.00 C ATOM 689 SG CYS A 48 6.336 7.509 1.271 1.00 0.00 S ATOM 0 H CYS A 48 8.180 5.396 1.431 1.00 0.00 H new ATOM 0 HA CYS A 48 6.552 4.466 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.979 6.156 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.459 5.290 1.295 1.00 0.00 H new ATOM 694 N ILE A 49 6.736 6.877 -2.063 1.00 0.00 N ATOM 695 CA ILE A 49 7.083 7.935 -3.003 1.00 0.00 C ATOM 696 C ILE A 49 7.747 9.170 -2.318 1.00 0.00 C ATOM 697 O ILE A 49 8.654 9.775 -2.876 1.00 0.00 O ATOM 698 CB ILE A 49 5.802 8.353 -3.790 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.094 9.464 -4.788 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.667 8.745 -2.841 1.00 0.00 C ATOM 701 CD1 ILE A 49 4.928 9.773 -5.703 1.00 0.00 C ATOM 0 H ILE A 49 5.771 6.562 -2.166 1.00 0.00 H new ATOM 0 HA ILE A 49 7.833 7.541 -3.689 1.00 0.00 H new ATOM 0 HB ILE A 49 5.473 7.483 -4.358 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.369 10.368 -4.244 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.956 9.182 -5.393 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.790 9.031 -3.421 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.419 7.898 -2.201 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.983 9.586 -2.223 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.206 10.574 -6.388 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.667 8.882 -6.273 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.071 10.086 -5.107 1.00 0.00 H new ATOM 713 N ASN A 50 7.326 9.504 -1.086 1.00 0.00 N ATOM 714 CA ASN A 50 7.871 10.688 -0.400 1.00 0.00 C ATOM 715 C ASN A 50 9.101 10.371 0.428 1.00 0.00 C ATOM 716 O ASN A 50 10.029 11.158 0.472 1.00 0.00 O ATOM 717 CB ASN A 50 6.832 11.393 0.497 1.00 0.00 C ATOM 718 CG ASN A 50 5.623 11.915 -0.258 1.00 0.00 C ATOM 719 OD1 ASN A 50 5.642 13.020 -0.783 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.551 11.152 -0.277 1.00 0.00 N ATOM 0 H ASN A 50 6.627 8.985 -0.555 1.00 0.00 H new ATOM 0 HA ASN A 50 8.154 11.365 -1.206 1.00 0.00 H new ATOM 0 HB2 ASN A 50 6.496 10.696 1.264 1.00 0.00 H new ATOM 0 HB3 ASN A 50 7.314 12.224 1.011 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.702 11.477 -0.739 1.00 0.00 H new ATOM 0 HD22 ASN A 50 4.569 10.236 0.171 1.00 0.00 H new ATOM 727 N CYS A 51 9.113 9.222 1.070 1.00 0.00 N ATOM 728 CA CYS A 51 10.231 8.862 1.940 1.00 0.00 C ATOM 729 C CYS A 51 11.433 8.386 1.125 1.00 0.00 C ATOM 730 O CYS A 51 12.563 8.439 1.585 1.00 0.00 O ATOM 731 CB CYS A 51 9.823 7.845 3.005 1.00 0.00 C ATOM 732 SG CYS A 51 8.473 8.395 4.121 1.00 0.00 S ATOM 0 H CYS A 51 8.373 8.522 1.012 1.00 0.00 H new ATOM 0 HA CYS A 51 10.534 9.764 2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.513 6.926 2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.697 7.602 3.609 1.00 0.00 H new ATOM 737 N ALA A 52 11.172 7.912 -0.092 1.00 0.00 N ATOM 738 CA ALA A 52 12.246 7.432 -0.978 1.00 0.00 C ATOM 739 C ALA A 52 13.224 8.557 -1.329 1.00 0.00 C ATOM 740 CB ALA A 52 11.670 6.820 -2.242 1.00 0.00 C ATOM 0 H ALA A 52 10.235 7.848 -0.490 1.00 0.00 H new ATOM 0 HA ALA A 52 12.797 6.662 -0.439 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.482 6.473 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.029 5.978 -1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 52 11.084 7.569 -2.775 1.00 0.00 H new TER 746 ALA A 52 HETATM 747 ZN ZN A 53 6.594 7.249 3.510 1.00 0.00 ZN HETATM 748 ZN ZN A 54 -5.138 3.273 -1.581 1.00 0.00 ZN