USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 316 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 2 SER OG : rot 177:sc= 0.0634 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.0634 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.0902 K(o=-0.09,f=-1.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -139:sc= -0.169 (180deg=-1.5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot -12:sc= 0.114 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 21:sc= 1.16 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -55:sc= 0.0854 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0608 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.841 -17.010 -18.096 1.00 0.00 N ATOM 2 CA GLY A 1 9.835 -16.531 -17.167 1.00 0.00 C ATOM 3 C GLY A 1 8.477 -17.162 -17.406 1.00 0.00 C ATOM 4 O GLY A 1 8.291 -18.356 -17.173 1.00 0.00 O ATOM 0 H1 GLY A 1 11.750 -16.549 -17.891 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.944 -18.040 -17.995 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.550 -16.785 -19.069 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.156 -16.743 -16.147 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.750 -15.448 -17.255 1.00 0.00 H new ATOM 8 N SER A 2 7.527 -16.358 -17.871 1.00 0.00 N ATOM 9 CA SER A 2 6.177 -16.844 -18.137 1.00 0.00 C ATOM 10 C SER A 2 6.034 -17.279 -19.592 1.00 0.00 C ATOM 11 O SER A 2 6.322 -16.514 -20.512 1.00 0.00 O ATOM 12 CB SER A 2 5.149 -15.759 -17.814 1.00 0.00 C ATOM 13 OG SER A 2 3.830 -16.274 -17.868 1.00 0.00 O ATOM 0 H SER A 2 7.666 -15.368 -18.072 1.00 0.00 H new ATOM 0 HA SER A 2 5.995 -17.708 -17.498 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.344 -15.353 -16.821 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.250 -14.935 -18.521 1.00 0.00 H new ATOM 0 HG SER A 2 3.195 -15.576 -17.602 1.00 0.00 H new ATOM 19 N SER A 3 5.586 -18.515 -19.792 1.00 0.00 N ATOM 20 CA SER A 3 5.407 -19.055 -21.135 1.00 0.00 C ATOM 21 C SER A 3 3.964 -18.889 -21.600 1.00 0.00 C ATOM 22 O SER A 3 3.072 -19.617 -21.164 1.00 0.00 O ATOM 23 CB SER A 3 5.799 -20.534 -21.169 1.00 0.00 C ATOM 24 OG SER A 3 7.185 -20.700 -20.923 1.00 0.00 O ATOM 0 H SER A 3 5.341 -19.161 -19.042 1.00 0.00 H new ATOM 0 HA SER A 3 6.055 -18.499 -21.813 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.226 -21.083 -20.422 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.545 -20.958 -22.140 1.00 0.00 H new ATOM 0 HG SER A 3 7.410 -21.654 -20.948 1.00 0.00 H new ATOM 30 N GLY A 4 3.741 -17.925 -22.488 1.00 0.00 N ATOM 31 CA GLY A 4 2.405 -17.679 -22.997 1.00 0.00 C ATOM 32 C GLY A 4 1.664 -16.626 -22.198 1.00 0.00 C ATOM 33 O GLY A 4 2.271 -15.878 -21.431 1.00 0.00 O ATOM 0 H GLY A 4 4.462 -17.310 -22.864 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.469 -17.362 -24.038 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.837 -18.609 -22.981 1.00 0.00 H new ATOM 37 N SER A 5 0.349 -16.565 -22.377 1.00 0.00 N ATOM 38 CA SER A 5 -0.476 -15.592 -21.671 1.00 0.00 C ATOM 39 C SER A 5 -0.867 -16.111 -20.291 1.00 0.00 C ATOM 40 O SER A 5 -1.340 -17.239 -20.151 1.00 0.00 O ATOM 41 CB SER A 5 -1.732 -15.271 -22.482 1.00 0.00 C ATOM 42 OG SER A 5 -2.253 -13.999 -22.135 1.00 0.00 O ATOM 0 H SER A 5 -0.169 -17.179 -23.006 1.00 0.00 H new ATOM 0 HA SER A 5 0.109 -14.681 -21.545 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.497 -15.293 -23.546 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.487 -16.037 -22.307 1.00 0.00 H new ATOM 0 HG SER A 5 -3.055 -13.817 -22.669 1.00 0.00 H new ATOM 48 N SER A 6 -0.665 -15.279 -19.273 1.00 0.00 N ATOM 49 CA SER A 6 -0.992 -15.655 -17.903 1.00 0.00 C ATOM 50 C SER A 6 -2.498 -15.581 -17.664 1.00 0.00 C ATOM 51 O SER A 6 -3.255 -15.148 -18.532 1.00 0.00 O ATOM 52 CB SER A 6 -0.262 -14.744 -16.914 1.00 0.00 C ATOM 53 OG SER A 6 1.136 -14.758 -17.145 1.00 0.00 O ATOM 0 H SER A 6 -0.277 -14.341 -19.372 1.00 0.00 H new ATOM 0 HA SER A 6 -0.667 -16.684 -17.747 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.639 -13.725 -17.006 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.469 -15.069 -15.894 1.00 0.00 H new ATOM 0 HG SER A 6 1.580 -14.167 -16.501 1.00 0.00 H new ATOM 59 N GLY A 7 -2.924 -16.007 -16.479 1.00 0.00 N ATOM 60 CA GLY A 7 -4.336 -15.981 -16.146 1.00 0.00 C ATOM 61 C GLY A 7 -4.828 -14.587 -15.811 1.00 0.00 C ATOM 62 O GLY A 7 -4.843 -14.189 -14.645 1.00 0.00 O ATOM 0 H GLY A 7 -2.317 -16.369 -15.744 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.911 -16.374 -16.985 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.518 -16.641 -15.298 1.00 0.00 H new ATOM 66 N THR A 8 -5.230 -13.841 -16.834 1.00 0.00 N ATOM 67 CA THR A 8 -5.721 -12.482 -16.643 1.00 0.00 C ATOM 68 C THR A 8 -7.209 -12.477 -16.313 1.00 0.00 C ATOM 69 O THR A 8 -8.034 -12.917 -17.113 1.00 0.00 O ATOM 70 CB THR A 8 -5.481 -11.617 -17.895 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.108 -11.697 -18.290 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.853 -10.166 -17.629 1.00 0.00 C ATOM 0 H THR A 8 -5.225 -14.155 -17.804 1.00 0.00 H new ATOM 0 HA THR A 8 -5.165 -12.059 -15.806 1.00 0.00 H new ATOM 0 HB THR A 8 -6.112 -11.997 -18.698 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.964 -11.146 -19.087 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.675 -9.574 -18.527 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.907 -10.105 -17.357 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.244 -9.778 -16.812 1.00 0.00 H new ATOM 80 N GLY A 9 -7.547 -11.975 -15.129 1.00 0.00 N ATOM 81 CA GLY A 9 -8.936 -11.922 -14.714 1.00 0.00 C ATOM 82 C GLY A 9 -9.094 -11.496 -13.268 1.00 0.00 C ATOM 83 O GLY A 9 -9.875 -10.595 -12.963 1.00 0.00 O ATOM 0 H GLY A 9 -6.883 -11.604 -14.450 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.477 -11.226 -15.355 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.391 -12.903 -14.852 1.00 0.00 H new ATOM 87 N GLN A 10 -8.353 -12.145 -12.377 1.00 0.00 N ATOM 88 CA GLN A 10 -8.417 -11.829 -10.955 1.00 0.00 C ATOM 89 C GLN A 10 -7.670 -10.534 -10.651 1.00 0.00 C ATOM 90 O GLN A 10 -8.179 -9.665 -9.943 1.00 0.00 O ATOM 91 CB GLN A 10 -7.830 -12.975 -10.129 1.00 0.00 C ATOM 92 CG GLN A 10 -7.863 -12.724 -8.630 1.00 0.00 C ATOM 93 CD GLN A 10 -7.960 -14.006 -7.826 1.00 0.00 C ATOM 94 OE1 GLN A 10 -7.842 -15.104 -8.370 1.00 0.00 O ATOM 95 NE2 GLN A 10 -8.175 -13.872 -6.523 1.00 0.00 N ATOM 0 H GLN A 10 -7.701 -12.893 -12.614 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.465 -11.695 -10.685 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -8.382 -13.889 -10.348 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.798 -13.143 -10.438 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.964 -12.182 -8.336 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.713 -12.084 -8.391 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.266 -12.942 -6.114 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.249 -14.699 -5.931 1.00 0.00 H new ATOM 104 N ARG A 11 -6.462 -10.413 -11.191 1.00 0.00 N ATOM 105 CA ARG A 11 -5.645 -9.224 -10.977 1.00 0.00 C ATOM 106 C ARG A 11 -5.369 -8.509 -12.296 1.00 0.00 C ATOM 107 O ARG A 11 -4.257 -8.533 -12.822 1.00 0.00 O ATOM 108 CB ARG A 11 -4.325 -9.602 -10.303 1.00 0.00 C ATOM 109 CG ARG A 11 -3.576 -10.718 -11.013 1.00 0.00 C ATOM 110 CD ARG A 11 -2.480 -11.301 -10.134 1.00 0.00 C ATOM 111 NE ARG A 11 -2.996 -12.313 -9.215 1.00 0.00 N ATOM 112 CZ ARG A 11 -2.377 -12.672 -8.096 1.00 0.00 C ATOM 113 NH1 ARG A 11 -1.228 -12.104 -7.758 1.00 0.00 N ATOM 114 NH2 ARG A 11 -2.909 -13.600 -7.311 1.00 0.00 N ATOM 0 H ARG A 11 -6.027 -11.123 -11.780 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.197 -8.546 -10.326 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.686 -8.720 -10.255 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.526 -9.907 -9.276 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.275 -11.505 -11.295 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.139 -10.335 -11.935 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.707 -11.743 -10.763 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.008 -10.501 -9.564 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.879 -12.768 -9.445 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.817 -11.389 -8.358 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.755 -12.382 -6.898 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.794 -14.038 -7.567 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.433 -13.875 -6.452 1.00 0.00 H new ATOM 128 N PRO A 12 -6.405 -7.856 -12.843 1.00 0.00 N ATOM 129 CA PRO A 12 -6.299 -7.122 -14.107 1.00 0.00 C ATOM 130 C PRO A 12 -5.450 -5.862 -13.976 1.00 0.00 C ATOM 131 O PRO A 12 -5.129 -5.212 -14.971 1.00 0.00 O ATOM 132 CB PRO A 12 -7.751 -6.756 -14.428 1.00 0.00 C ATOM 133 CG PRO A 12 -8.437 -6.734 -13.106 1.00 0.00 C ATOM 134 CD PRO A 12 -7.760 -7.786 -12.271 1.00 0.00 C ATOM 0 HA PRO A 12 -5.812 -7.714 -14.882 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.815 -5.787 -14.923 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.205 -7.487 -15.097 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.354 -5.752 -12.640 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.501 -6.947 -13.215 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.737 -7.509 -11.217 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.274 -8.745 -12.338 1.00 0.00 H new ATOM 142 N TYR A 13 -5.088 -5.524 -12.744 1.00 0.00 N ATOM 143 CA TYR A 13 -4.277 -4.341 -12.483 1.00 0.00 C ATOM 144 C TYR A 13 -2.807 -4.715 -12.313 1.00 0.00 C ATOM 145 O TYR A 13 -2.410 -5.260 -11.284 1.00 0.00 O ATOM 146 CB TYR A 13 -4.779 -3.618 -11.232 1.00 0.00 C ATOM 147 CG TYR A 13 -6.285 -3.511 -11.158 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.006 -2.875 -12.162 1.00 0.00 C ATOM 149 CD2 TYR A 13 -6.988 -4.046 -10.086 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.382 -2.774 -12.098 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.364 -3.951 -10.014 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.057 -3.314 -11.022 1.00 0.00 C ATOM 153 OH TYR A 13 -10.428 -3.216 -10.956 1.00 0.00 O ATOM 0 H TYR A 13 -5.343 -6.053 -11.910 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.367 -3.674 -13.340 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.417 -4.144 -10.349 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.350 -2.616 -11.205 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.481 -2.453 -13.006 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.449 -4.545 -9.295 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.927 -2.275 -12.886 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.894 -4.373 -9.173 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.748 -3.648 -10.136 1.00 0.00 H new ATOM 163 N GLU A 14 -2.006 -4.417 -13.331 1.00 0.00 N ATOM 164 CA GLU A 14 -0.580 -4.721 -13.294 1.00 0.00 C ATOM 165 C GLU A 14 0.250 -3.481 -13.612 1.00 0.00 C ATOM 166 O GLU A 14 -0.161 -2.631 -14.403 1.00 0.00 O ATOM 167 CB GLU A 14 -0.249 -5.838 -14.287 1.00 0.00 C ATOM 168 CG GLU A 14 -1.175 -7.038 -14.184 1.00 0.00 C ATOM 169 CD GLU A 14 -1.021 -7.995 -15.350 1.00 0.00 C ATOM 170 OE1 GLU A 14 -1.356 -7.603 -16.487 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.566 -9.136 -15.125 1.00 0.00 O ATOM 0 H GLU A 14 -2.320 -3.966 -14.190 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.332 -5.054 -12.286 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.297 -5.438 -15.300 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.777 -6.166 -14.123 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.973 -7.569 -13.254 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.208 -6.692 -14.136 1.00 0.00 H new ATOM 178 N CYS A 15 1.419 -3.383 -12.989 1.00 0.00 N ATOM 179 CA CYS A 15 2.308 -2.247 -13.203 1.00 0.00 C ATOM 180 C CYS A 15 3.416 -2.602 -14.189 1.00 0.00 C ATOM 181 O CYS A 15 3.909 -3.730 -14.205 1.00 0.00 O ATOM 182 CB CYS A 15 2.917 -1.792 -11.875 1.00 0.00 C ATOM 183 SG CYS A 15 4.247 -0.560 -12.051 1.00 0.00 S ATOM 0 H CYS A 15 1.773 -4.077 -12.331 1.00 0.00 H new ATOM 0 HA CYS A 15 1.720 -1.431 -13.623 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.128 -1.373 -11.250 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.310 -2.663 -11.350 1.00 0.00 H new ATOM 188 N ILE A 16 3.803 -1.631 -15.010 1.00 0.00 N ATOM 189 CA ILE A 16 4.854 -1.841 -15.998 1.00 0.00 C ATOM 190 C ILE A 16 6.178 -1.249 -15.527 1.00 0.00 C ATOM 191 O ILE A 16 7.248 -1.676 -15.958 1.00 0.00 O ATOM 192 CB ILE A 16 4.481 -1.218 -17.357 1.00 0.00 C ATOM 193 CG1 ILE A 16 5.616 -1.422 -18.364 1.00 0.00 C ATOM 194 CG2 ILE A 16 4.170 0.262 -17.194 1.00 0.00 C ATOM 195 CD1 ILE A 16 5.169 -1.320 -19.806 1.00 0.00 C ATOM 0 H ILE A 16 3.405 -0.692 -15.010 1.00 0.00 H new ATOM 0 HA ILE A 16 4.963 -2.919 -16.118 1.00 0.00 H new ATOM 0 HB ILE A 16 3.589 -1.717 -17.736 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.393 -0.680 -18.179 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.065 -2.401 -18.200 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.908 0.688 -18.163 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.333 0.384 -16.506 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.045 0.776 -16.796 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.024 -1.475 -20.464 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.414 -2.080 -20.007 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.746 -0.332 -19.987 1.00 0.00 H new ATOM 207 N GLU A 17 6.096 -0.264 -14.637 1.00 0.00 N ATOM 208 CA GLU A 17 7.289 0.385 -14.106 1.00 0.00 C ATOM 209 C GLU A 17 8.245 -0.641 -13.505 1.00 0.00 C ATOM 210 O GLU A 17 9.356 -0.836 -14.000 1.00 0.00 O ATOM 211 CB GLU A 17 6.904 1.422 -13.048 1.00 0.00 C ATOM 212 CG GLU A 17 7.879 2.583 -12.951 1.00 0.00 C ATOM 213 CD GLU A 17 8.307 3.100 -14.311 1.00 0.00 C ATOM 214 OE1 GLU A 17 7.438 3.220 -15.200 1.00 0.00 O ATOM 215 OE2 GLU A 17 9.510 3.385 -14.486 1.00 0.00 O ATOM 0 H GLU A 17 5.217 0.101 -14.269 1.00 0.00 H new ATOM 0 HA GLU A 17 7.795 0.888 -14.930 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.911 1.810 -13.276 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.839 0.931 -12.077 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.418 3.394 -12.387 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.760 2.267 -12.393 1.00 0.00 H new ATOM 222 N CYS A 18 7.806 -1.293 -12.433 1.00 0.00 N ATOM 223 CA CYS A 18 8.622 -2.298 -11.762 1.00 0.00 C ATOM 224 C CYS A 18 8.164 -3.706 -12.133 1.00 0.00 C ATOM 225 O CYS A 18 8.976 -4.561 -12.486 1.00 0.00 O ATOM 226 CB CYS A 18 8.553 -2.111 -10.245 1.00 0.00 C ATOM 227 SG CYS A 18 6.862 -2.148 -9.568 1.00 0.00 S ATOM 0 H CYS A 18 6.890 -1.143 -12.011 1.00 0.00 H new ATOM 0 HA CYS A 18 9.654 -2.171 -12.091 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.142 -2.893 -9.766 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.016 -1.159 -9.985 1.00 0.00 H new ATOM 232 N GLY A 19 6.858 -3.939 -12.052 1.00 0.00 N ATOM 233 CA GLY A 19 6.315 -5.243 -12.382 1.00 0.00 C ATOM 234 C GLY A 19 5.568 -5.871 -11.222 1.00 0.00 C ATOM 235 O GLY A 19 5.910 -6.965 -10.772 1.00 0.00 O ATOM 0 H GLY A 19 6.166 -3.247 -11.764 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.642 -5.148 -13.234 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.126 -5.904 -12.688 1.00 0.00 H new ATOM 239 N LYS A 20 4.545 -5.177 -10.734 1.00 0.00 N ATOM 240 CA LYS A 20 3.747 -5.672 -9.618 1.00 0.00 C ATOM 241 C LYS A 20 2.262 -5.665 -9.966 1.00 0.00 C ATOM 242 O LYS A 20 1.791 -4.795 -10.698 1.00 0.00 O ATOM 243 CB LYS A 20 3.994 -4.820 -8.371 1.00 0.00 C ATOM 244 CG LYS A 20 5.352 -5.054 -7.733 1.00 0.00 C ATOM 245 CD LYS A 20 5.584 -4.121 -6.556 1.00 0.00 C ATOM 246 CE LYS A 20 5.058 -4.717 -5.260 1.00 0.00 C ATOM 247 NZ LYS A 20 3.585 -4.543 -5.127 1.00 0.00 N ATOM 0 H LYS A 20 4.249 -4.270 -11.094 1.00 0.00 H new ATOM 0 HA LYS A 20 4.049 -6.699 -9.414 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.904 -3.767 -8.637 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.216 -5.031 -7.637 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.424 -6.089 -7.398 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.135 -4.905 -8.477 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.650 -3.916 -6.457 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.092 -3.167 -6.745 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.303 -5.778 -5.223 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.557 -4.245 -4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.353 -4.287 -4.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.265 -3.788 -5.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.107 -5.433 -5.375 1.00 0.00 H new ATOM 261 N ALA A 21 1.530 -6.640 -9.436 1.00 0.00 N ATOM 262 CA ALA A 21 0.098 -6.743 -9.688 1.00 0.00 C ATOM 263 C ALA A 21 -0.704 -6.452 -8.424 1.00 0.00 C ATOM 264 O ALA A 21 -0.270 -6.764 -7.315 1.00 0.00 O ATOM 265 CB ALA A 21 -0.244 -8.125 -10.226 1.00 0.00 C ATOM 0 H ALA A 21 1.905 -7.369 -8.830 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.170 -5.997 -10.436 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.316 -8.189 -10.410 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.295 -8.296 -11.158 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.044 -8.881 -9.496 1.00 0.00 H new ATOM 271 N PHE A 22 -1.876 -5.851 -8.599 1.00 0.00 N ATOM 272 CA PHE A 22 -2.739 -5.516 -7.472 1.00 0.00 C ATOM 273 C PHE A 22 -4.165 -6.000 -7.715 1.00 0.00 C ATOM 274 O PHE A 22 -4.712 -5.833 -8.806 1.00 0.00 O ATOM 275 CB PHE A 22 -2.735 -4.005 -7.231 1.00 0.00 C ATOM 276 CG PHE A 22 -1.359 -3.427 -7.066 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.607 -3.066 -8.173 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.816 -3.244 -5.805 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.660 -2.535 -8.024 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.451 -2.713 -5.649 1.00 0.00 C ATOM 281 CZ PHE A 22 1.189 -2.357 -6.760 1.00 0.00 C ATOM 0 H PHE A 22 -2.250 -5.586 -9.510 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.350 -6.019 -6.587 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.230 -3.511 -8.067 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.322 -3.786 -6.339 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.016 -3.201 -9.163 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.390 -3.520 -4.932 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.236 -2.259 -8.895 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.863 -2.577 -4.660 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.178 -1.940 -6.641 1.00 0.00 H new ATOM 291 N LYS A 23 -4.762 -6.602 -6.692 1.00 0.00 N ATOM 292 CA LYS A 23 -6.125 -7.111 -6.792 1.00 0.00 C ATOM 293 C LYS A 23 -7.114 -5.974 -7.033 1.00 0.00 C ATOM 294 O LYS A 23 -8.002 -6.078 -7.880 1.00 0.00 O ATOM 295 CB LYS A 23 -6.503 -7.869 -5.518 1.00 0.00 C ATOM 296 CG LYS A 23 -7.614 -8.884 -5.722 1.00 0.00 C ATOM 297 CD LYS A 23 -8.985 -8.232 -5.654 1.00 0.00 C ATOM 298 CE LYS A 23 -10.080 -9.259 -5.413 1.00 0.00 C ATOM 299 NZ LYS A 23 -11.306 -8.639 -4.839 1.00 0.00 N ATOM 0 H LYS A 23 -4.323 -6.750 -5.783 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.170 -7.794 -7.640 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.620 -8.381 -5.134 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.812 -7.152 -4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.490 -9.371 -6.689 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.542 -9.661 -4.961 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.997 -7.491 -4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.182 -7.700 -6.585 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.328 -9.752 -6.353 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.712 -10.030 -4.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.028 -9.372 -4.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.075 -8.190 -3.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.672 -7.921 -5.496 1.00 0.00 H new ATOM 313 N THR A 24 -6.954 -4.888 -6.283 1.00 0.00 N ATOM 314 CA THR A 24 -7.832 -3.732 -6.415 1.00 0.00 C ATOM 315 C THR A 24 -7.123 -2.581 -7.118 1.00 0.00 C ATOM 316 O THR A 24 -5.954 -2.301 -6.851 1.00 0.00 O ATOM 317 CB THR A 24 -8.334 -3.249 -5.041 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.226 -3.048 -4.157 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.298 -4.256 -4.432 1.00 0.00 C ATOM 0 H THR A 24 -6.224 -4.785 -5.578 1.00 0.00 H new ATOM 0 HA THR A 24 -8.685 -4.049 -7.014 1.00 0.00 H new ATOM 0 HB THR A 24 -8.861 -2.305 -5.183 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.554 -2.739 -3.287 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.639 -3.893 -3.462 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.155 -4.385 -5.093 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.792 -5.213 -4.304 1.00 0.00 H new ATOM 327 N LYS A 25 -7.838 -1.914 -8.018 1.00 0.00 N ATOM 328 CA LYS A 25 -7.278 -0.790 -8.759 1.00 0.00 C ATOM 329 C LYS A 25 -6.691 0.250 -7.810 1.00 0.00 C ATOM 330 O LYS A 25 -5.518 0.607 -7.913 1.00 0.00 O ATOM 331 CB LYS A 25 -8.353 -0.145 -9.637 1.00 0.00 C ATOM 332 CG LYS A 25 -7.793 0.602 -10.835 1.00 0.00 C ATOM 333 CD LYS A 25 -8.862 1.436 -11.521 1.00 0.00 C ATOM 334 CE LYS A 25 -8.505 1.714 -12.973 1.00 0.00 C ATOM 335 NZ LYS A 25 -9.532 2.557 -13.645 1.00 0.00 N ATOM 0 H LYS A 25 -8.807 -2.133 -8.252 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.477 -1.169 -9.394 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.035 -0.919 -9.989 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.939 0.545 -9.031 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.977 1.249 -10.513 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.374 -0.110 -11.546 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.818 0.915 -11.474 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.987 2.379 -10.989 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.538 2.214 -13.020 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.402 0.770 -13.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.252 2.724 -14.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.450 2.069 -13.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.612 3.468 -13.149 1.00 0.00 H new ATOM 349 N SER A 26 -7.515 0.732 -6.885 1.00 0.00 N ATOM 350 CA SER A 26 -7.078 1.733 -5.919 1.00 0.00 C ATOM 351 C SER A 26 -5.619 1.515 -5.533 1.00 0.00 C ATOM 352 O SER A 26 -4.776 2.390 -5.729 1.00 0.00 O ATOM 353 CB SER A 26 -7.961 1.686 -4.670 1.00 0.00 C ATOM 354 OG SER A 26 -9.144 2.444 -4.852 1.00 0.00 O ATOM 0 H SER A 26 -8.489 0.445 -6.784 1.00 0.00 H new ATOM 0 HA SER A 26 -7.169 2.715 -6.383 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.220 0.652 -4.443 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.407 2.071 -3.814 1.00 0.00 H new ATOM 0 HG SER A 26 -9.691 2.396 -4.040 1.00 0.00 H new ATOM 360 N SER A 27 -5.328 0.340 -4.982 1.00 0.00 N ATOM 361 CA SER A 27 -3.971 0.007 -4.565 1.00 0.00 C ATOM 362 C SER A 27 -2.954 0.464 -5.606 1.00 0.00 C ATOM 363 O SER A 27 -1.961 1.114 -5.277 1.00 0.00 O ATOM 364 CB SER A 27 -3.841 -1.500 -4.336 1.00 0.00 C ATOM 365 OG SER A 27 -2.816 -1.788 -3.402 1.00 0.00 O ATOM 0 H SER A 27 -6.014 -0.396 -4.814 1.00 0.00 H new ATOM 0 HA SER A 27 -3.767 0.529 -3.630 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.789 -1.899 -3.975 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.626 -1.997 -5.282 1.00 0.00 H new ATOM 0 HG SER A 27 -2.755 -2.757 -3.272 1.00 0.00 H new ATOM 371 N LEU A 28 -3.210 0.121 -6.863 1.00 0.00 N ATOM 372 CA LEU A 28 -2.318 0.496 -7.955 1.00 0.00 C ATOM 373 C LEU A 28 -2.321 2.007 -8.167 1.00 0.00 C ATOM 374 O LEU A 28 -1.273 2.615 -8.387 1.00 0.00 O ATOM 375 CB LEU A 28 -2.733 -0.212 -9.246 1.00 0.00 C ATOM 376 CG LEU A 28 -2.141 0.349 -10.539 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.681 -0.054 -10.677 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.943 -0.126 -11.742 1.00 0.00 C ATOM 0 H LEU A 28 -4.028 -0.416 -7.152 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.308 0.187 -7.687 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.452 -1.262 -9.167 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.820 -0.177 -9.323 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.194 1.437 -10.498 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.277 0.354 -11.603 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.115 0.335 -9.831 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.604 -1.141 -10.696 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.508 0.283 -12.654 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.922 -1.215 -11.786 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.975 0.213 -11.649 1.00 0.00 H new ATOM 390 N ILE A 29 -3.505 2.606 -8.097 1.00 0.00 N ATOM 391 CA ILE A 29 -3.643 4.046 -8.277 1.00 0.00 C ATOM 392 C ILE A 29 -2.544 4.801 -7.538 1.00 0.00 C ATOM 393 O ILE A 29 -1.982 5.766 -8.058 1.00 0.00 O ATOM 394 CB ILE A 29 -5.015 4.546 -7.785 1.00 0.00 C ATOM 395 CG1 ILE A 29 -6.141 3.838 -8.540 1.00 0.00 C ATOM 396 CG2 ILE A 29 -5.121 6.054 -7.955 1.00 0.00 C ATOM 397 CD1 ILE A 29 -5.959 3.846 -10.042 1.00 0.00 C ATOM 0 H ILE A 29 -4.382 2.117 -7.917 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.557 4.240 -9.346 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.112 4.312 -6.725 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.206 2.806 -8.195 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.089 4.316 -8.294 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.096 6.392 -7.603 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.337 6.541 -7.376 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.007 6.310 -9.008 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.794 3.327 -10.512 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.924 4.875 -10.399 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.027 3.342 -10.298 1.00 0.00 H new ATOM 409 N CYS A 30 -2.242 4.356 -6.324 1.00 0.00 N ATOM 410 CA CYS A 30 -1.208 4.989 -5.512 1.00 0.00 C ATOM 411 C CYS A 30 0.174 4.460 -5.883 1.00 0.00 C ATOM 412 O CYS A 30 1.164 5.191 -5.831 1.00 0.00 O ATOM 413 CB CYS A 30 -1.478 4.747 -4.026 1.00 0.00 C ATOM 414 SG CYS A 30 -0.130 5.265 -2.938 1.00 0.00 S ATOM 0 H CYS A 30 -2.698 3.559 -5.880 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.232 6.061 -5.708 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.386 5.279 -3.741 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.669 3.685 -3.870 1.00 0.00 H new ATOM 0 HG CYS A 30 0.931 5.510 -3.648 1.00 0.00 H new ATOM 420 N HIS A 31 0.234 3.186 -6.256 1.00 0.00 N ATOM 421 CA HIS A 31 1.495 2.559 -6.635 1.00 0.00 C ATOM 422 C HIS A 31 2.139 3.297 -7.804 1.00 0.00 C ATOM 423 O HIS A 31 3.331 3.603 -7.777 1.00 0.00 O ATOM 424 CB HIS A 31 1.270 1.092 -7.004 1.00 0.00 C ATOM 425 CG HIS A 31 2.492 0.415 -7.542 1.00 0.00 C ATOM 426 ND1 HIS A 31 3.670 0.312 -6.831 1.00 0.00 N ATOM 427 CD2 HIS A 31 2.716 -0.197 -8.728 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.565 -0.333 -7.558 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.011 -0.653 -8.714 1.00 0.00 N ATOM 0 H HIS A 31 -0.576 2.568 -6.304 1.00 0.00 H new ATOM 0 HA HIS A 31 2.169 2.611 -5.780 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.925 0.553 -6.122 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.474 1.031 -7.746 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.826 0.677 -5.891 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.008 -0.306 -9.536 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.577 -0.560 -7.258 1.00 0.00 H new ATOM 437 N ARG A 32 1.343 3.579 -8.830 1.00 0.00 N ATOM 438 CA ARG A 32 1.836 4.279 -10.011 1.00 0.00 C ATOM 439 C ARG A 32 2.514 5.589 -9.622 1.00 0.00 C ATOM 440 O ARG A 32 3.307 6.140 -10.386 1.00 0.00 O ATOM 441 CB ARG A 32 0.687 4.555 -10.983 1.00 0.00 C ATOM 442 CG ARG A 32 0.039 3.295 -11.533 1.00 0.00 C ATOM 443 CD ARG A 32 -0.609 3.547 -12.885 1.00 0.00 C ATOM 444 NE ARG A 32 0.383 3.748 -13.938 1.00 0.00 N ATOM 445 CZ ARG A 32 1.027 2.755 -14.541 1.00 0.00 C ATOM 446 NH1 ARG A 32 0.784 1.498 -14.196 1.00 0.00 N ATOM 447 NH2 ARG A 32 1.916 3.017 -15.490 1.00 0.00 N ATOM 0 H ARG A 32 0.354 3.334 -8.868 1.00 0.00 H new ATOM 0 HA ARG A 32 2.571 3.641 -10.501 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.071 5.152 -10.476 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.061 5.154 -11.814 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.790 2.510 -11.629 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.712 2.934 -10.830 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.247 2.702 -13.144 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.252 4.424 -12.821 1.00 0.00 H new ATOM 0 HE ARG A 32 0.593 4.704 -14.226 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.102 1.292 -13.466 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.280 0.737 -14.660 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.106 3.983 -15.758 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.409 2.253 -15.952 1.00 0.00 H new ATOM 461 N ARG A 33 2.195 6.083 -8.429 1.00 0.00 N ATOM 462 CA ARG A 33 2.772 7.329 -7.940 1.00 0.00 C ATOM 463 C ARG A 33 4.112 7.076 -7.254 1.00 0.00 C ATOM 464 O ARG A 33 5.067 7.830 -7.439 1.00 0.00 O ATOM 465 CB ARG A 33 1.810 8.014 -6.967 1.00 0.00 C ATOM 466 CG ARG A 33 0.346 7.722 -7.252 1.00 0.00 C ATOM 467 CD ARG A 33 -0.036 8.121 -8.669 1.00 0.00 C ATOM 468 NE ARG A 33 -0.407 9.531 -8.759 1.00 0.00 N ATOM 469 CZ ARG A 33 -1.567 10.015 -8.329 1.00 0.00 C ATOM 470 NH1 ARG A 33 -2.464 9.207 -7.781 1.00 0.00 N ATOM 471 NH2 ARG A 33 -1.831 11.310 -8.445 1.00 0.00 N ATOM 0 H ARG A 33 1.541 5.639 -7.785 1.00 0.00 H new ATOM 0 HA ARG A 33 2.939 7.983 -8.796 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.045 7.694 -5.952 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.972 9.091 -7.007 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.151 6.659 -7.107 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.279 8.261 -6.540 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.800 7.923 -9.339 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.869 7.505 -9.007 1.00 0.00 H new ATOM 0 HE ARG A 33 0.261 10.180 -9.175 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.264 8.211 -7.689 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.354 9.581 -7.452 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.143 11.935 -8.865 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.722 11.680 -8.114 1.00 0.00 H new ATOM 485 N SER A 34 4.173 6.010 -6.463 1.00 0.00 N ATOM 486 CA SER A 34 5.394 5.660 -5.746 1.00 0.00 C ATOM 487 C SER A 34 6.612 5.775 -6.658 1.00 0.00 C ATOM 488 O SER A 34 7.737 5.956 -6.191 1.00 0.00 O ATOM 489 CB SER A 34 5.293 4.239 -5.188 1.00 0.00 C ATOM 490 OG SER A 34 4.180 4.110 -4.320 1.00 0.00 O ATOM 0 H SER A 34 3.392 5.374 -6.302 1.00 0.00 H new ATOM 0 HA SER A 34 5.514 6.360 -4.919 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.202 3.528 -6.009 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.208 3.990 -4.651 1.00 0.00 H new ATOM 0 HG SER A 34 4.136 3.193 -3.978 1.00 0.00 H new ATOM 496 N HIS A 35 6.378 5.669 -7.962 1.00 0.00 N ATOM 497 CA HIS A 35 7.455 5.762 -8.942 1.00 0.00 C ATOM 498 C HIS A 35 7.669 7.208 -9.378 1.00 0.00 C ATOM 499 O HIS A 35 8.176 7.470 -10.470 1.00 0.00 O ATOM 500 CB HIS A 35 7.143 4.891 -10.159 1.00 0.00 C ATOM 501 CG HIS A 35 6.845 3.464 -9.813 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.730 2.653 -9.134 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.751 2.704 -10.055 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.194 1.456 -8.975 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.993 1.461 -9.524 1.00 0.00 N ATOM 0 H HIS A 35 5.453 5.519 -8.365 1.00 0.00 H new ATOM 0 HA HIS A 35 8.371 5.403 -8.473 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.289 5.314 -10.689 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.990 4.921 -10.844 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.654 2.934 -8.806 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.855 3.017 -10.570 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.659 0.616 -8.480 1.00 0.00 H new ATOM 513 N THR A 36 7.280 8.145 -8.519 1.00 0.00 N ATOM 514 CA THR A 36 7.427 9.564 -8.817 1.00 0.00 C ATOM 515 C THR A 36 7.303 10.406 -7.552 1.00 0.00 C ATOM 516 O THR A 36 6.430 10.167 -6.719 1.00 0.00 O ATOM 517 CB THR A 36 6.377 10.035 -9.840 1.00 0.00 C ATOM 518 OG1 THR A 36 5.096 9.482 -9.518 1.00 0.00 O ATOM 519 CG2 THR A 36 6.772 9.624 -11.250 1.00 0.00 C ATOM 0 H THR A 36 6.860 7.946 -7.611 1.00 0.00 H new ATOM 0 HA THR A 36 8.422 9.697 -9.243 1.00 0.00 H new ATOM 0 HB THR A 36 6.324 11.123 -9.797 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.082 9.217 -8.574 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.015 9.968 -11.955 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.733 10.071 -11.503 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.851 8.538 -11.304 1.00 0.00 H new ATOM 527 N GLY A 37 8.181 11.395 -7.417 1.00 0.00 N ATOM 528 CA GLY A 37 8.152 12.259 -6.251 1.00 0.00 C ATOM 529 C GLY A 37 9.120 13.420 -6.365 1.00 0.00 C ATOM 530 O GLY A 37 10.260 13.331 -5.911 1.00 0.00 O ATOM 0 H GLY A 37 8.912 11.613 -8.094 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.142 12.645 -6.113 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.394 11.674 -5.363 1.00 0.00 H new ATOM 534 N GLU A 38 8.665 14.510 -6.974 1.00 0.00 N ATOM 535 CA GLU A 38 9.502 15.692 -7.148 1.00 0.00 C ATOM 536 C GLU A 38 8.682 16.865 -7.678 1.00 0.00 C ATOM 537 O GLU A 38 7.563 16.689 -8.159 1.00 0.00 O ATOM 538 CB GLU A 38 10.658 15.390 -8.103 1.00 0.00 C ATOM 539 CG GLU A 38 10.208 15.048 -9.514 1.00 0.00 C ATOM 540 CD GLU A 38 11.366 14.688 -10.424 1.00 0.00 C ATOM 541 OE1 GLU A 38 12.163 15.589 -10.756 1.00 0.00 O ATOM 542 OE2 GLU A 38 11.474 13.503 -10.805 1.00 0.00 O ATOM 0 H GLU A 38 7.723 14.600 -7.355 1.00 0.00 H new ATOM 0 HA GLU A 38 9.908 15.965 -6.174 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.322 16.254 -8.142 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.240 14.559 -7.705 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.508 14.214 -9.476 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.670 15.897 -9.936 1.00 0.00 H new ATOM 549 N LYS A 39 9.248 18.064 -7.585 1.00 0.00 N ATOM 550 CA LYS A 39 8.573 19.268 -8.055 1.00 0.00 C ATOM 551 C LYS A 39 9.345 19.913 -9.201 1.00 0.00 C ATOM 552 O LYS A 39 10.180 20.794 -9.000 1.00 0.00 O ATOM 553 CB LYS A 39 8.412 20.268 -6.908 1.00 0.00 C ATOM 554 CG LYS A 39 7.420 19.823 -5.847 1.00 0.00 C ATOM 555 CD LYS A 39 8.081 18.945 -4.799 1.00 0.00 C ATOM 556 CE LYS A 39 7.265 18.898 -3.516 1.00 0.00 C ATOM 557 NZ LYS A 39 7.650 19.985 -2.574 1.00 0.00 N ATOM 0 H LYS A 39 10.173 18.228 -7.188 1.00 0.00 H new ATOM 0 HA LYS A 39 7.587 18.982 -8.421 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.383 20.431 -6.440 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.090 21.226 -7.315 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.983 20.698 -5.366 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.603 19.277 -6.318 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.201 17.935 -5.192 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.080 19.324 -4.583 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.205 18.984 -3.756 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.405 17.931 -3.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.071 19.919 -1.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.655 19.888 -2.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.493 20.908 -3.026 1.00 0.00 H new ATOM 571 N PRO A 40 9.060 19.465 -10.433 1.00 0.00 N ATOM 572 CA PRO A 40 9.715 19.987 -11.636 1.00 0.00 C ATOM 573 C PRO A 40 9.294 21.418 -11.952 1.00 0.00 C ATOM 574 O PRO A 40 8.193 21.655 -12.448 1.00 0.00 O ATOM 575 CB PRO A 40 9.244 19.035 -12.738 1.00 0.00 C ATOM 576 CG PRO A 40 7.947 18.495 -12.243 1.00 0.00 C ATOM 577 CD PRO A 40 8.075 18.416 -10.747 1.00 0.00 C ATOM 0 HA PRO A 40 10.798 20.029 -11.524 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.119 19.558 -13.686 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.967 18.237 -12.907 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.119 19.144 -12.530 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.745 17.513 -12.670 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.121 18.599 -10.252 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.418 17.433 -10.424 1.00 0.00 H new ATOM 585 N SER A 41 10.177 22.368 -11.662 1.00 0.00 N ATOM 586 CA SER A 41 9.895 23.776 -11.912 1.00 0.00 C ATOM 587 C SER A 41 9.581 24.014 -13.386 1.00 0.00 C ATOM 588 O SER A 41 10.051 23.284 -14.258 1.00 0.00 O ATOM 589 CB SER A 41 11.083 24.640 -11.486 1.00 0.00 C ATOM 590 OG SER A 41 12.259 24.271 -12.187 1.00 0.00 O ATOM 0 H SER A 41 11.094 22.188 -11.253 1.00 0.00 H new ATOM 0 HA SER A 41 9.022 24.056 -11.323 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.859 25.690 -11.673 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.247 24.535 -10.414 1.00 0.00 H new ATOM 0 HG SER A 41 13.004 24.839 -11.898 1.00 0.00 H new ATOM 596 N GLY A 42 8.782 25.042 -13.657 1.00 0.00 N ATOM 597 CA GLY A 42 8.419 25.358 -15.026 1.00 0.00 C ATOM 598 C GLY A 42 8.754 26.789 -15.399 1.00 0.00 C ATOM 599 O GLY A 42 8.667 27.703 -14.579 1.00 0.00 O ATOM 0 H GLY A 42 8.380 25.661 -12.953 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.938 24.679 -15.702 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.351 25.191 -15.163 1.00 0.00 H new ATOM 603 N PRO A 43 9.149 26.997 -16.664 1.00 0.00 N ATOM 604 CA PRO A 43 9.508 28.325 -17.172 1.00 0.00 C ATOM 605 C PRO A 43 8.298 29.245 -17.294 1.00 0.00 C ATOM 606 O PRO A 43 8.422 30.396 -17.713 1.00 0.00 O ATOM 607 CB PRO A 43 10.096 28.028 -18.554 1.00 0.00 C ATOM 608 CG PRO A 43 9.472 26.739 -18.962 1.00 0.00 C ATOM 609 CD PRO A 43 9.275 25.954 -17.695 1.00 0.00 C ATOM 0 HA PRO A 43 10.194 28.846 -16.504 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.863 28.823 -19.263 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.182 27.947 -18.513 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.521 26.909 -19.468 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.112 26.199 -19.660 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.384 25.328 -17.744 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.118 25.293 -17.497 1.00 0.00 H new ATOM 617 N SER A 44 7.129 28.731 -16.926 1.00 0.00 N ATOM 618 CA SER A 44 5.896 29.506 -16.997 1.00 0.00 C ATOM 619 C SER A 44 5.498 29.760 -18.448 1.00 0.00 C ATOM 620 O SER A 44 5.077 30.860 -18.804 1.00 0.00 O ATOM 621 CB SER A 44 6.063 30.837 -16.262 1.00 0.00 C ATOM 622 OG SER A 44 4.804 31.424 -15.978 1.00 0.00 O ATOM 0 H SER A 44 7.010 27.781 -16.575 1.00 0.00 H new ATOM 0 HA SER A 44 5.105 28.930 -16.516 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.611 30.677 -15.333 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.657 31.520 -16.869 1.00 0.00 H new ATOM 0 HG SER A 44 4.291 31.515 -16.808 1.00 0.00 H new ATOM 628 N SER A 45 5.635 28.733 -19.281 1.00 0.00 N ATOM 629 CA SER A 45 5.293 28.844 -20.694 1.00 0.00 C ATOM 630 C SER A 45 3.790 28.687 -20.904 1.00 0.00 C ATOM 631 O SER A 45 3.303 27.595 -21.190 1.00 0.00 O ATOM 632 CB SER A 45 6.046 27.789 -21.507 1.00 0.00 C ATOM 633 OG SER A 45 7.447 27.992 -21.434 1.00 0.00 O ATOM 0 H SER A 45 5.980 27.815 -19.002 1.00 0.00 H new ATOM 0 HA SER A 45 5.588 29.836 -21.037 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.800 26.795 -21.135 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.723 27.829 -22.547 1.00 0.00 H new ATOM 0 HG SER A 45 7.905 27.304 -21.960 1.00 0.00 H new ATOM 639 N GLY A 46 3.060 29.789 -20.759 1.00 0.00 N ATOM 640 CA GLY A 46 1.620 29.754 -20.936 1.00 0.00 C ATOM 641 C GLY A 46 0.994 28.507 -20.343 1.00 0.00 C ATOM 642 O GLY A 46 1.188 28.246 -19.157 1.00 0.00 O ATOM 0 H GLY A 46 3.440 30.705 -20.522 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.178 30.635 -20.471 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.386 29.804 -21.999 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 5.586 -0.426 -10.074 1.00 0.00 ZN