USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 37:sc= 1.13 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc=-0.00736 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -3.46! C(o=-3.5!,f=-3.4!) USER MOD Single : A 20 LYS NZ :NH3+ 129:sc= -0.212 (180deg=-0.758) USER MOD Single : A 21 SER OG : rot 180:sc= -0.754 USER MOD Single : A 23 SER OG : rot -90:sc= 0.662 USER MOD Single : A 25 ASN : amide:sc= -0.0731 K(o=-0.073,f=-1) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.636 K(o=-0.64,f=-4.8!) USER MOD Single : A 32 GLN : amide:sc= -0.149 K(o=-0.15,f=-1.8!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -1.43 K(o=-1.4,f=-2.7!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.609 -18.934 21.298 1.00 0.00 N ATOM 2 CA GLY A 1 21.179 -19.227 19.943 1.00 0.00 C ATOM 3 C GLY A 1 20.836 -17.975 19.160 1.00 0.00 C ATOM 4 O GLY A 1 20.074 -17.131 19.630 1.00 0.00 O ATOM 0 H1 GLY A 1 21.832 -19.822 21.791 1.00 0.00 H new ATOM 0 H2 GLY A 1 22.456 -18.331 21.271 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.848 -18.438 21.804 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.968 -19.771 19.424 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.308 -19.882 19.975 1.00 0.00 H new ATOM 8 N SER A 2 21.403 -17.853 17.964 1.00 0.00 N ATOM 9 CA SER A 2 21.157 -16.692 17.116 1.00 0.00 C ATOM 10 C SER A 2 20.656 -17.121 15.740 1.00 0.00 C ATOM 11 O SER A 2 21.447 -17.399 14.839 1.00 0.00 O ATOM 12 CB SER A 2 22.433 -15.861 16.971 1.00 0.00 C ATOM 13 OG SER A 2 22.737 -15.180 18.176 1.00 0.00 O ATOM 0 H SER A 2 22.036 -18.544 17.560 1.00 0.00 H new ATOM 0 HA SER A 2 20.387 -16.083 17.590 1.00 0.00 H new ATOM 0 HB2 SER A 2 23.264 -16.510 16.697 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.311 -15.140 16.163 1.00 0.00 H new ATOM 0 HG SER A 2 23.558 -14.657 18.058 1.00 0.00 H new ATOM 19 N SER A 3 19.337 -17.171 15.586 1.00 0.00 N ATOM 20 CA SER A 3 18.729 -17.569 14.322 1.00 0.00 C ATOM 21 C SER A 3 17.883 -16.438 13.746 1.00 0.00 C ATOM 22 O SER A 3 18.023 -16.075 12.579 1.00 0.00 O ATOM 23 CB SER A 3 17.867 -18.818 14.517 1.00 0.00 C ATOM 24 OG SER A 3 18.637 -19.895 15.022 1.00 0.00 O ATOM 0 H SER A 3 18.669 -16.941 16.321 1.00 0.00 H new ATOM 0 HA SER A 3 19.530 -17.795 13.618 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.051 -18.597 15.205 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.415 -19.104 13.567 1.00 0.00 H new ATOM 0 HG SER A 3 18.063 -20.681 15.139 1.00 0.00 H new ATOM 30 N GLY A 4 17.003 -15.884 14.575 1.00 0.00 N ATOM 31 CA GLY A 4 16.146 -14.800 14.132 1.00 0.00 C ATOM 32 C GLY A 4 15.630 -15.009 12.722 1.00 0.00 C ATOM 33 O GLY A 4 16.019 -14.294 11.799 1.00 0.00 O ATOM 0 H GLY A 4 16.869 -16.167 15.546 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.301 -14.706 14.815 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.699 -13.862 14.178 1.00 0.00 H new ATOM 37 N SER A 5 14.752 -15.993 12.555 1.00 0.00 N ATOM 38 CA SER A 5 14.185 -16.298 11.246 1.00 0.00 C ATOM 39 C SER A 5 12.674 -16.486 11.339 1.00 0.00 C ATOM 40 O SER A 5 12.192 -17.557 11.708 1.00 0.00 O ATOM 41 CB SER A 5 14.833 -17.557 10.667 1.00 0.00 C ATOM 42 OG SER A 5 14.549 -18.691 11.468 1.00 0.00 O ATOM 0 H SER A 5 14.418 -16.593 13.309 1.00 0.00 H new ATOM 0 HA SER A 5 14.388 -15.456 10.584 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.469 -17.724 9.653 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.912 -17.416 10.599 1.00 0.00 H new ATOM 0 HG SER A 5 13.634 -18.627 11.812 1.00 0.00 H new ATOM 48 N SER A 6 11.932 -15.437 11.001 1.00 0.00 N ATOM 49 CA SER A 6 10.475 -15.484 11.049 1.00 0.00 C ATOM 50 C SER A 6 9.878 -15.255 9.664 1.00 0.00 C ATOM 51 O SER A 6 9.622 -14.119 9.266 1.00 0.00 O ATOM 52 CB SER A 6 9.942 -14.434 12.026 1.00 0.00 C ATOM 53 OG SER A 6 8.570 -14.649 12.307 1.00 0.00 O ATOM 0 H SER A 6 12.315 -14.544 10.691 1.00 0.00 H new ATOM 0 HA SER A 6 10.179 -16.475 11.394 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.516 -14.470 12.952 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.078 -13.438 11.605 1.00 0.00 H new ATOM 0 HG SER A 6 8.254 -13.966 12.935 1.00 0.00 H new ATOM 59 N GLY A 7 9.659 -16.344 8.933 1.00 0.00 N ATOM 60 CA GLY A 7 9.094 -16.242 7.601 1.00 0.00 C ATOM 61 C GLY A 7 7.698 -15.651 7.606 1.00 0.00 C ATOM 62 O GLY A 7 6.912 -15.902 8.521 1.00 0.00 O ATOM 0 H GLY A 7 9.863 -17.295 9.240 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.744 -15.625 6.980 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.064 -17.232 7.146 1.00 0.00 H new ATOM 66 N THR A 8 7.387 -14.861 6.583 1.00 0.00 N ATOM 67 CA THR A 8 6.078 -14.230 6.474 1.00 0.00 C ATOM 68 C THR A 8 5.683 -14.030 5.016 1.00 0.00 C ATOM 69 O THR A 8 6.458 -13.501 4.220 1.00 0.00 O ATOM 70 CB THR A 8 6.050 -12.868 7.194 1.00 0.00 C ATOM 71 OG1 THR A 8 6.400 -13.035 8.572 1.00 0.00 O ATOM 72 CG2 THR A 8 4.673 -12.230 7.089 1.00 0.00 C ATOM 0 H THR A 8 8.025 -14.643 5.817 1.00 0.00 H new ATOM 0 HA THR A 8 5.363 -14.900 6.952 1.00 0.00 H new ATOM 0 HB THR A 8 6.775 -12.212 6.713 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.381 -12.165 9.022 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.677 -11.270 7.604 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.422 -12.078 6.039 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.933 -12.885 7.548 1.00 0.00 H new ATOM 80 N GLY A 9 4.471 -14.455 4.671 1.00 0.00 N ATOM 81 CA GLY A 9 3.995 -14.312 3.308 1.00 0.00 C ATOM 82 C GLY A 9 3.941 -12.865 2.861 1.00 0.00 C ATOM 83 O GLY A 9 4.673 -12.022 3.378 1.00 0.00 O ATOM 0 H GLY A 9 3.811 -14.896 5.311 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.648 -14.872 2.638 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.001 -14.752 3.226 1.00 0.00 H new ATOM 87 N GLU A 10 3.072 -12.577 1.897 1.00 0.00 N ATOM 88 CA GLU A 10 2.928 -11.221 1.380 1.00 0.00 C ATOM 89 C GLU A 10 1.456 -10.869 1.180 1.00 0.00 C ATOM 90 O GLU A 10 0.663 -11.696 0.731 1.00 0.00 O ATOM 91 CB GLU A 10 3.683 -11.073 0.057 1.00 0.00 C ATOM 92 CG GLU A 10 3.246 -12.066 -1.007 1.00 0.00 C ATOM 93 CD GLU A 10 3.718 -13.477 -0.717 1.00 0.00 C ATOM 94 OE1 GLU A 10 4.904 -13.647 -0.366 1.00 0.00 O ATOM 95 OE2 GLU A 10 2.900 -14.413 -0.841 1.00 0.00 O ATOM 0 H GLU A 10 2.458 -13.264 1.459 1.00 0.00 H new ATOM 0 HA GLU A 10 3.353 -10.533 2.111 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.540 -10.061 -0.322 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.750 -11.197 0.241 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.159 -12.059 -1.081 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.633 -11.749 -1.975 1.00 0.00 H new ATOM 102 N LYS A 11 1.099 -9.634 1.518 1.00 0.00 N ATOM 103 CA LYS A 11 -0.276 -9.169 1.376 1.00 0.00 C ATOM 104 C LYS A 11 -0.563 -8.753 -0.063 1.00 0.00 C ATOM 105 O LYS A 11 0.329 -8.347 -0.807 1.00 0.00 O ATOM 106 CB LYS A 11 -0.539 -7.995 2.321 1.00 0.00 C ATOM 107 CG LYS A 11 -0.135 -8.269 3.759 1.00 0.00 C ATOM 108 CD LYS A 11 -1.183 -9.096 4.485 1.00 0.00 C ATOM 109 CE LYS A 11 -0.593 -9.808 5.692 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.491 -10.884 6.195 1.00 0.00 N ATOM 0 H LYS A 11 1.743 -8.937 1.892 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.941 -9.992 1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.003 -7.121 1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.600 -7.747 2.292 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.820 -8.794 3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.012 -7.324 4.283 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.000 -8.450 4.806 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.608 -9.830 3.800 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.373 -10.237 5.424 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.412 -9.085 6.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.053 -11.345 7.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.404 -10.472 6.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.644 -11.588 5.445 1.00 0.00 H new ATOM 124 N PRO A 12 -1.839 -8.853 -0.465 1.00 0.00 N ATOM 125 CA PRO A 12 -2.274 -8.489 -1.817 1.00 0.00 C ATOM 126 C PRO A 12 -2.213 -6.985 -2.060 1.00 0.00 C ATOM 127 O PRO A 12 -2.629 -6.498 -3.112 1.00 0.00 O ATOM 128 CB PRO A 12 -3.722 -8.981 -1.868 1.00 0.00 C ATOM 129 CG PRO A 12 -4.171 -8.987 -0.447 1.00 0.00 C ATOM 130 CD PRO A 12 -2.955 -9.329 0.369 1.00 0.00 C ATOM 0 HA PRO A 12 -1.634 -8.927 -2.583 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.342 -8.323 -2.476 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.787 -9.976 -2.308 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.573 -8.015 -0.160 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.964 -9.718 -0.291 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.971 -8.834 1.340 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.887 -10.400 0.558 1.00 0.00 H new ATOM 138 N HIS A 13 -1.691 -6.252 -1.081 1.00 0.00 N ATOM 139 CA HIS A 13 -1.575 -4.802 -1.190 1.00 0.00 C ATOM 140 C HIS A 13 -0.340 -4.299 -0.448 1.00 0.00 C ATOM 141 O HIS A 13 -0.325 -4.241 0.781 1.00 0.00 O ATOM 142 CB HIS A 13 -2.829 -4.126 -0.635 1.00 0.00 C ATOM 143 CG HIS A 13 -4.078 -4.476 -1.383 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.338 -4.033 -2.663 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.142 -5.232 -1.025 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.509 -4.500 -3.059 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.017 -5.231 -2.083 1.00 0.00 N ATOM 0 H HIS A 13 -1.342 -6.638 -0.204 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.472 -4.548 -2.245 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.951 -4.407 0.411 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.691 -3.045 -0.660 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.278 -5.741 -0.082 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.972 -4.315 -4.017 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.914 -5.716 -2.111 1.00 0.00 H new ATOM 155 N GLU A 14 0.692 -3.938 -1.203 1.00 0.00 N ATOM 156 CA GLU A 14 1.931 -3.442 -0.615 1.00 0.00 C ATOM 157 C GLU A 14 2.115 -1.956 -0.908 1.00 0.00 C ATOM 158 O GLU A 14 1.799 -1.482 -2.000 1.00 0.00 O ATOM 159 CB GLU A 14 3.128 -4.230 -1.152 1.00 0.00 C ATOM 160 CG GLU A 14 4.287 -4.317 -0.174 1.00 0.00 C ATOM 161 CD GLU A 14 5.254 -5.435 -0.513 1.00 0.00 C ATOM 162 OE1 GLU A 14 5.017 -6.580 -0.074 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.248 -5.165 -1.219 1.00 0.00 O ATOM 0 H GLU A 14 0.695 -3.979 -2.222 1.00 0.00 H new ATOM 0 HA GLU A 14 1.870 -3.578 0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.803 -5.238 -1.408 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.476 -3.763 -2.074 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.823 -3.368 -0.166 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.898 -4.471 0.832 1.00 0.00 H new ATOM 170 N CYS A 15 2.627 -1.224 0.076 1.00 0.00 N ATOM 171 CA CYS A 15 2.853 0.209 -0.073 1.00 0.00 C ATOM 172 C CYS A 15 4.196 0.481 -0.744 1.00 0.00 C ATOM 173 O CYS A 15 5.253 0.207 -0.174 1.00 0.00 O ATOM 174 CB CYS A 15 2.803 0.899 1.291 1.00 0.00 C ATOM 175 SG CYS A 15 2.470 2.688 1.208 1.00 0.00 S ATOM 0 H CYS A 15 2.893 -1.600 0.986 1.00 0.00 H new ATOM 0 HA CYS A 15 2.062 0.612 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.032 0.425 1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.753 0.740 1.801 1.00 0.00 H new ATOM 180 N ARG A 16 4.147 1.021 -1.957 1.00 0.00 N ATOM 181 CA ARG A 16 5.359 1.330 -2.706 1.00 0.00 C ATOM 182 C ARG A 16 6.042 2.574 -2.146 1.00 0.00 C ATOM 183 O ARG A 16 7.168 2.897 -2.522 1.00 0.00 O ATOM 184 CB ARG A 16 5.030 1.538 -4.186 1.00 0.00 C ATOM 185 CG ARG A 16 4.940 0.244 -4.977 1.00 0.00 C ATOM 186 CD ARG A 16 6.317 -0.335 -5.259 1.00 0.00 C ATOM 187 NE ARG A 16 6.257 -1.756 -5.589 1.00 0.00 N ATOM 188 CZ ARG A 16 5.865 -2.694 -4.734 1.00 0.00 C ATOM 189 NH1 ARG A 16 5.501 -2.363 -3.503 1.00 0.00 N ATOM 190 NH2 ARG A 16 5.837 -3.967 -5.109 1.00 0.00 N ATOM 0 H ARG A 16 3.281 1.254 -2.442 1.00 0.00 H new ATOM 0 HA ARG A 16 6.042 0.486 -2.608 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.082 2.070 -4.268 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.793 2.175 -4.633 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.346 -0.482 -4.422 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.422 0.427 -5.918 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.777 0.209 -6.084 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.956 -0.192 -4.387 1.00 0.00 H new ATOM 0 HE ARG A 16 6.531 -2.044 -6.528 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.522 -1.386 -3.210 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.200 -3.085 -2.848 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.117 -4.226 -6.055 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.536 -4.686 -4.451 1.00 0.00 H new ATOM 204 N GLU A 17 5.352 3.267 -1.246 1.00 0.00 N ATOM 205 CA GLU A 17 5.893 4.476 -0.636 1.00 0.00 C ATOM 206 C GLU A 17 6.952 4.132 0.408 1.00 0.00 C ATOM 207 O GLU A 17 8.056 4.678 0.392 1.00 0.00 O ATOM 208 CB GLU A 17 4.772 5.293 0.010 1.00 0.00 C ATOM 209 CG GLU A 17 3.713 5.759 -0.975 1.00 0.00 C ATOM 210 CD GLU A 17 4.164 6.950 -1.797 1.00 0.00 C ATOM 211 OE1 GLU A 17 3.961 8.095 -1.344 1.00 0.00 O ATOM 212 OE2 GLU A 17 4.720 6.736 -2.895 1.00 0.00 O ATOM 0 H GLU A 17 4.418 3.012 -0.923 1.00 0.00 H new ATOM 0 HA GLU A 17 6.361 5.070 -1.421 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.296 4.692 0.785 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.206 6.163 0.503 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.457 4.937 -1.644 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.806 6.021 -0.430 1.00 0.00 H new ATOM 219 N CYS A 18 6.608 3.224 1.314 1.00 0.00 N ATOM 220 CA CYS A 18 7.527 2.806 2.366 1.00 0.00 C ATOM 221 C CYS A 18 7.841 1.317 2.255 1.00 0.00 C ATOM 222 O CYS A 18 8.992 0.903 2.386 1.00 0.00 O ATOM 223 CB CYS A 18 6.932 3.111 3.742 1.00 0.00 C ATOM 224 SG CYS A 18 5.266 2.423 4.002 1.00 0.00 S ATOM 0 H CYS A 18 5.699 2.763 1.341 1.00 0.00 H new ATOM 0 HA CYS A 18 8.455 3.365 2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.599 2.718 4.509 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.892 4.192 3.877 1.00 0.00 H new ATOM 229 N GLY A 19 6.808 0.516 2.011 1.00 0.00 N ATOM 230 CA GLY A 19 6.994 -0.918 1.885 1.00 0.00 C ATOM 231 C GLY A 19 5.992 -1.706 2.705 1.00 0.00 C ATOM 232 O GLY A 19 5.984 -2.937 2.674 1.00 0.00 O ATOM 0 H GLY A 19 5.846 0.835 1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.905 -1.202 0.837 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.004 -1.180 2.201 1.00 0.00 H new ATOM 236 N LYS A 20 5.146 -0.997 3.444 1.00 0.00 N ATOM 237 CA LYS A 20 4.135 -1.637 4.277 1.00 0.00 C ATOM 238 C LYS A 20 3.297 -2.616 3.461 1.00 0.00 C ATOM 239 O LYS A 20 3.524 -2.794 2.264 1.00 0.00 O ATOM 240 CB LYS A 20 3.228 -0.582 4.916 1.00 0.00 C ATOM 241 CG LYS A 20 3.768 -0.027 6.222 1.00 0.00 C ATOM 242 CD LYS A 20 2.650 0.492 7.112 1.00 0.00 C ATOM 243 CE LYS A 20 2.081 -0.610 7.992 1.00 0.00 C ATOM 244 NZ LYS A 20 3.109 -1.174 8.909 1.00 0.00 N ATOM 0 H LYS A 20 5.140 0.022 3.483 1.00 0.00 H new ATOM 0 HA LYS A 20 4.647 -2.192 5.063 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.088 0.239 4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.246 -1.020 5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.322 -0.805 6.748 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.472 0.779 6.013 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.028 1.300 7.738 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.856 0.912 6.494 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.250 -0.215 8.577 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.679 -1.405 7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.742 -1.176 9.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.334 -2.148 8.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.970 -0.593 8.865 1.00 0.00 H new ATOM 258 N SER A 21 2.326 -3.246 4.115 1.00 0.00 N ATOM 259 CA SER A 21 1.456 -4.208 3.450 1.00 0.00 C ATOM 260 C SER A 21 0.130 -4.345 4.192 1.00 0.00 C ATOM 261 O SER A 21 0.093 -4.356 5.423 1.00 0.00 O ATOM 262 CB SER A 21 2.144 -5.571 3.357 1.00 0.00 C ATOM 263 OG SER A 21 3.501 -5.432 2.972 1.00 0.00 O ATOM 0 H SER A 21 2.122 -3.107 5.105 1.00 0.00 H new ATOM 0 HA SER A 21 1.253 -3.842 2.444 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.086 -6.078 4.320 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.620 -6.198 2.635 1.00 0.00 H new ATOM 0 HG SER A 21 3.919 -6.317 2.921 1.00 0.00 H new ATOM 269 N PHE A 22 -0.957 -4.450 3.435 1.00 0.00 N ATOM 270 CA PHE A 22 -2.286 -4.585 4.019 1.00 0.00 C ATOM 271 C PHE A 22 -3.078 -5.685 3.319 1.00 0.00 C ATOM 272 O PHE A 22 -3.040 -5.809 2.095 1.00 0.00 O ATOM 273 CB PHE A 22 -3.043 -3.259 3.929 1.00 0.00 C ATOM 274 CG PHE A 22 -2.258 -2.084 4.436 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.210 -1.561 3.695 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.567 -1.501 5.655 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.485 -0.481 4.160 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.845 -0.420 6.125 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.804 0.091 5.376 1.00 0.00 C ATOM 0 H PHE A 22 -0.943 -4.444 2.415 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.169 -4.857 5.068 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.321 -3.079 2.891 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.969 -3.339 4.498 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.957 -2.003 2.743 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.381 -1.896 6.244 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.330 -0.084 3.573 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.095 0.024 7.077 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.240 0.937 5.740 1.00 0.00 H new ATOM 289 N SER A 23 -3.796 -6.481 4.105 1.00 0.00 N ATOM 290 CA SER A 23 -4.594 -7.574 3.562 1.00 0.00 C ATOM 291 C SER A 23 -5.756 -7.038 2.731 1.00 0.00 C ATOM 292 O SER A 23 -6.214 -7.688 1.792 1.00 0.00 O ATOM 293 CB SER A 23 -5.127 -8.456 4.694 1.00 0.00 C ATOM 294 OG SER A 23 -6.097 -9.371 4.214 1.00 0.00 O ATOM 0 H SER A 23 -3.841 -6.389 5.120 1.00 0.00 H new ATOM 0 HA SER A 23 -3.952 -8.172 2.915 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.303 -9.002 5.152 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.566 -7.830 5.471 1.00 0.00 H new ATOM 0 HG SER A 23 -6.988 -8.967 4.277 1.00 0.00 H new ATOM 300 N PHE A 24 -6.227 -5.846 3.084 1.00 0.00 N ATOM 301 CA PHE A 24 -7.335 -5.221 2.373 1.00 0.00 C ATOM 302 C PHE A 24 -6.908 -3.889 1.763 1.00 0.00 C ATOM 303 O PHE A 24 -6.256 -3.076 2.417 1.00 0.00 O ATOM 304 CB PHE A 24 -8.520 -5.006 3.317 1.00 0.00 C ATOM 305 CG PHE A 24 -9.265 -6.269 3.641 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.670 -7.266 4.397 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.561 -6.460 3.189 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.354 -8.430 4.696 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.250 -7.621 3.484 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.645 -8.607 4.240 1.00 0.00 C ATOM 0 H PHE A 24 -5.858 -5.294 3.858 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.639 -5.889 1.567 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.160 -4.558 4.243 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.209 -4.293 2.865 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.661 -7.133 4.757 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.039 -5.692 2.599 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.879 -9.200 5.286 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.259 -7.758 3.124 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.181 -9.515 4.474 1.00 0.00 H new ATOM 320 N ASN A 25 -7.281 -3.673 0.506 1.00 0.00 N ATOM 321 CA ASN A 25 -6.936 -2.441 -0.193 1.00 0.00 C ATOM 322 C ASN A 25 -7.341 -1.219 0.627 1.00 0.00 C ATOM 323 O ASN A 25 -6.502 -0.390 0.979 1.00 0.00 O ATOM 324 CB ASN A 25 -7.618 -2.399 -1.562 1.00 0.00 C ATOM 325 CG ASN A 25 -7.330 -1.112 -2.312 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.197 -0.248 -2.442 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.106 -0.980 -2.811 1.00 0.00 N ATOM 0 H ASN A 25 -7.822 -4.335 -0.049 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.855 -2.422 -0.332 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.282 -3.247 -2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.695 -2.508 -1.432 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.853 -0.137 -3.326 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.419 -1.722 -2.679 1.00 0.00 H new ATOM 334 N SER A 26 -8.631 -1.116 0.927 1.00 0.00 N ATOM 335 CA SER A 26 -9.148 0.006 1.703 1.00 0.00 C ATOM 336 C SER A 26 -8.130 0.462 2.743 1.00 0.00 C ATOM 337 O SER A 26 -7.938 1.659 2.956 1.00 0.00 O ATOM 338 CB SER A 26 -10.458 -0.383 2.391 1.00 0.00 C ATOM 339 OG SER A 26 -10.296 -1.555 3.172 1.00 0.00 O ATOM 0 H SER A 26 -9.338 -1.795 0.645 1.00 0.00 H new ATOM 0 HA SER A 26 -9.337 0.833 1.018 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.797 0.436 3.025 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.232 -0.546 1.641 1.00 0.00 H new ATOM 0 HG SER A 26 -11.147 -1.781 3.602 1.00 0.00 H new ATOM 345 N GLN A 27 -7.480 -0.502 3.388 1.00 0.00 N ATOM 346 CA GLN A 27 -6.482 -0.200 4.407 1.00 0.00 C ATOM 347 C GLN A 27 -5.299 0.552 3.805 1.00 0.00 C ATOM 348 O GLN A 27 -5.050 1.710 4.141 1.00 0.00 O ATOM 349 CB GLN A 27 -5.996 -1.488 5.074 1.00 0.00 C ATOM 350 CG GLN A 27 -7.114 -2.309 5.697 1.00 0.00 C ATOM 351 CD GLN A 27 -6.596 -3.494 6.488 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.850 -4.647 6.137 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.866 -3.217 7.561 1.00 0.00 N ATOM 0 H GLN A 27 -7.627 -1.498 3.223 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.949 0.436 5.159 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.478 -2.098 4.334 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.268 -1.236 5.845 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.707 -1.671 6.352 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.780 -2.665 4.911 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.680 -2.247 7.815 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.491 -3.974 8.132 1.00 0.00 H new ATOM 362 N LEU A 28 -4.574 -0.114 2.913 1.00 0.00 N ATOM 363 CA LEU A 28 -3.416 0.491 2.263 1.00 0.00 C ATOM 364 C LEU A 28 -3.735 1.906 1.791 1.00 0.00 C ATOM 365 O LEU A 28 -2.866 2.779 1.785 1.00 0.00 O ATOM 366 CB LEU A 28 -2.966 -0.366 1.079 1.00 0.00 C ATOM 367 CG LEU A 28 -1.890 0.244 0.180 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.614 0.494 0.970 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.613 -0.662 -1.011 1.00 0.00 C ATOM 0 H LEU A 28 -4.767 -1.073 2.623 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.607 0.545 2.992 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.594 -1.316 1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.839 -0.590 0.466 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.255 1.200 -0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.141 0.928 0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.822 1.182 1.789 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.245 -0.449 1.373 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.845 -0.212 -1.640 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.269 -1.634 -0.657 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.527 -0.790 -1.591 1.00 0.00 H new ATOM 381 N ILE A 29 -4.984 2.125 1.397 1.00 0.00 N ATOM 382 CA ILE A 29 -5.418 3.435 0.926 1.00 0.00 C ATOM 383 C ILE A 29 -5.425 4.452 2.062 1.00 0.00 C ATOM 384 O ILE A 29 -5.016 5.600 1.884 1.00 0.00 O ATOM 385 CB ILE A 29 -6.823 3.371 0.300 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.911 2.212 -0.694 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.159 4.689 -0.383 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.489 2.587 -2.098 1.00 0.00 C ATOM 0 H ILE A 29 -5.714 1.413 1.394 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.704 3.749 0.164 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.550 3.199 1.093 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.284 1.393 -0.341 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.936 1.841 -0.718 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.155 4.628 -0.821 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.133 5.495 0.350 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.429 4.888 -1.168 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.577 1.717 -2.749 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.132 3.385 -2.470 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.454 2.929 -2.088 1.00 0.00 H new ATOM 400 N VAL A 30 -5.891 4.024 3.231 1.00 0.00 N ATOM 401 CA VAL A 30 -5.949 4.896 4.397 1.00 0.00 C ATOM 402 C VAL A 30 -4.551 5.204 4.923 1.00 0.00 C ATOM 403 O VAL A 30 -4.333 6.223 5.579 1.00 0.00 O ATOM 404 CB VAL A 30 -6.784 4.267 5.528 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.737 5.138 6.775 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.219 4.050 5.073 1.00 0.00 C ATOM 0 H VAL A 30 -6.234 3.078 3.395 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.426 5.822 4.076 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.355 3.296 5.776 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.333 4.677 7.563 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.705 5.237 7.111 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.140 6.124 6.545 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.795 3.605 5.885 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.662 5.007 4.796 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.231 3.382 4.211 1.00 0.00 H new ATOM 416 N HIS A 31 -3.606 4.315 4.632 1.00 0.00 N ATOM 417 CA HIS A 31 -2.228 4.492 5.074 1.00 0.00 C ATOM 418 C HIS A 31 -1.470 5.424 4.133 1.00 0.00 C ATOM 419 O HIS A 31 -0.817 6.369 4.574 1.00 0.00 O ATOM 420 CB HIS A 31 -1.518 3.140 5.154 1.00 0.00 C ATOM 421 CG HIS A 31 -0.024 3.247 5.142 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.708 3.680 6.226 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.875 2.971 4.168 1.00 0.00 C ATOM 424 CE1 HIS A 31 1.994 3.668 5.920 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.122 3.241 4.677 1.00 0.00 N ATOM 0 H HIS A 31 -3.770 3.465 4.092 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.246 4.943 6.066 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.830 2.628 6.064 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.837 2.521 4.315 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.318 3.965 7.124 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.653 2.607 3.176 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.802 3.958 6.575 1.00 0.00 H new ATOM 433 N GLN A 32 -1.562 5.149 2.836 1.00 0.00 N ATOM 434 CA GLN A 32 -0.884 5.962 1.834 1.00 0.00 C ATOM 435 C GLN A 32 -1.204 7.441 2.025 1.00 0.00 C ATOM 436 O GLN A 32 -0.440 8.311 1.604 1.00 0.00 O ATOM 437 CB GLN A 32 -1.289 5.518 0.427 1.00 0.00 C ATOM 438 CG GLN A 32 -0.583 4.255 -0.039 1.00 0.00 C ATOM 439 CD GLN A 32 -0.510 4.151 -1.550 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.568 5.158 -2.257 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.383 2.929 -2.054 1.00 0.00 N ATOM 0 H GLN A 32 -2.099 4.370 2.455 1.00 0.00 H new ATOM 0 HA GLN A 32 0.190 5.823 1.956 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.366 5.352 0.403 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.075 6.324 -0.275 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.426 4.235 0.372 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.106 3.384 0.357 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.339 2.122 -1.431 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.330 2.797 -3.064 1.00 0.00 H new ATOM 450 N ARG A 33 -2.337 7.719 2.661 1.00 0.00 N ATOM 451 CA ARG A 33 -2.758 9.093 2.907 1.00 0.00 C ATOM 452 C ARG A 33 -1.763 9.813 3.812 1.00 0.00 C ATOM 453 O ARG A 33 -1.870 11.020 4.031 1.00 0.00 O ATOM 454 CB ARG A 33 -4.150 9.116 3.540 1.00 0.00 C ATOM 455 CG ARG A 33 -5.116 8.115 2.927 1.00 0.00 C ATOM 456 CD ARG A 33 -6.558 8.576 3.063 1.00 0.00 C ATOM 457 NE ARG A 33 -6.807 9.818 2.336 1.00 0.00 N ATOM 458 CZ ARG A 33 -8.016 10.223 1.964 1.00 0.00 C ATOM 459 NH1 ARG A 33 -9.082 9.487 2.251 1.00 0.00 N ATOM 460 NH2 ARG A 33 -8.162 11.365 1.305 1.00 0.00 N ATOM 0 H ARG A 33 -2.980 7.011 3.015 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.793 9.613 1.950 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.058 8.912 4.607 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.568 10.118 3.442 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.876 7.975 1.873 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.995 7.147 3.413 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.224 7.798 2.690 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.795 8.719 4.117 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.008 10.407 2.101 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.974 8.609 2.758 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.010 9.800 1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.345 11.934 1.083 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.091 11.674 1.020 1.00 0.00 H new ATOM 474 N ILE A 34 -0.798 9.064 4.336 1.00 0.00 N ATOM 475 CA ILE A 34 0.215 9.632 5.217 1.00 0.00 C ATOM 476 C ILE A 34 1.411 10.143 4.421 1.00 0.00 C ATOM 477 O ILE A 34 2.082 11.092 4.828 1.00 0.00 O ATOM 478 CB ILE A 34 0.703 8.601 6.251 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.703 7.636 5.609 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.476 7.838 6.836 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.248 6.603 6.571 1.00 0.00 C ATOM 0 H ILE A 34 -0.697 8.063 4.166 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.253 10.466 5.741 1.00 0.00 H new ATOM 0 HB ILE A 34 1.206 9.131 7.060 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.220 7.126 4.776 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.533 8.208 5.194 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.114 7.113 7.565 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.155 8.537 7.325 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.004 7.317 6.038 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.950 5.953 6.048 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.760 7.105 7.392 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.427 6.006 6.967 1.00 0.00 H new ATOM 493 N HIS A 35 1.673 9.507 3.283 1.00 0.00 N ATOM 494 CA HIS A 35 2.788 9.899 2.428 1.00 0.00 C ATOM 495 C HIS A 35 2.447 11.155 1.632 1.00 0.00 C ATOM 496 O HIS A 35 3.076 12.201 1.802 1.00 0.00 O ATOM 497 CB HIS A 35 3.151 8.760 1.474 1.00 0.00 C ATOM 498 CG HIS A 35 3.660 7.536 2.169 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.864 7.497 2.841 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.120 6.301 2.297 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.043 6.291 3.350 1.00 0.00 C ATOM 502 NE2 HIS A 35 3.999 5.546 3.034 1.00 0.00 N ATOM 0 H HIS A 35 1.129 8.719 2.932 1.00 0.00 H new ATOM 0 HA HIS A 35 3.644 10.116 3.066 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.272 8.495 0.887 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.908 9.111 0.773 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.515 8.277 2.931 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.174 5.971 1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.898 5.969 3.926 1.00 0.00 H new ATOM 510 N THR A 36 1.447 11.047 0.763 1.00 0.00 N ATOM 511 CA THR A 36 1.024 12.173 -0.060 1.00 0.00 C ATOM 512 C THR A 36 0.725 13.398 0.796 1.00 0.00 C ATOM 513 O THR A 36 1.076 14.521 0.435 1.00 0.00 O ATOM 514 CB THR A 36 -0.225 11.824 -0.891 1.00 0.00 C ATOM 515 OG1 THR A 36 -0.621 12.952 -1.679 1.00 0.00 O ATOM 516 CG2 THR A 36 -1.375 11.402 0.012 1.00 0.00 C ATOM 0 H THR A 36 0.915 10.190 0.611 1.00 0.00 H new ATOM 0 HA THR A 36 1.849 12.398 -0.736 1.00 0.00 H new ATOM 0 HB THR A 36 0.025 10.992 -1.549 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.415 12.721 -2.205 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.246 11.160 -0.597 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.081 10.525 0.589 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.622 12.218 0.691 1.00 0.00 H new ATOM 524 N GLY A 37 0.074 13.174 1.934 1.00 0.00 N ATOM 525 CA GLY A 37 -0.261 14.270 2.825 1.00 0.00 C ATOM 526 C GLY A 37 -0.955 15.410 2.106 1.00 0.00 C ATOM 527 O GLY A 37 -0.635 16.577 2.327 1.00 0.00 O ATOM 0 H GLY A 37 -0.227 12.254 2.255 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.906 13.902 3.623 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.649 14.642 3.296 1.00 0.00 H new ATOM 531 N GLU A 38 -1.907 15.070 1.243 1.00 0.00 N ATOM 532 CA GLU A 38 -2.646 16.075 0.488 1.00 0.00 C ATOM 533 C GLU A 38 -3.505 16.930 1.415 1.00 0.00 C ATOM 534 O GLU A 38 -4.578 16.512 1.846 1.00 0.00 O ATOM 535 CB GLU A 38 -3.529 15.406 -0.568 1.00 0.00 C ATOM 536 CG GLU A 38 -4.188 16.387 -1.521 1.00 0.00 C ATOM 537 CD GLU A 38 -5.151 17.326 -0.819 1.00 0.00 C ATOM 538 OE1 GLU A 38 -6.215 16.854 -0.367 1.00 0.00 O ATOM 539 OE2 GLU A 38 -4.840 18.531 -0.722 1.00 0.00 O ATOM 0 H GLU A 38 -2.184 14.108 1.049 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.923 16.721 -0.009 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.925 14.704 -1.143 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.303 14.824 -0.067 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.418 16.972 -2.024 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.723 15.834 -2.293 1.00 0.00 H new ATOM 546 N ASN A 39 -3.022 18.131 1.719 1.00 0.00 N ATOM 547 CA ASN A 39 -3.744 19.045 2.597 1.00 0.00 C ATOM 548 C ASN A 39 -3.879 20.423 1.954 1.00 0.00 C ATOM 549 O ASN A 39 -3.144 20.781 1.034 1.00 0.00 O ATOM 550 CB ASN A 39 -3.026 19.167 3.942 1.00 0.00 C ATOM 551 CG ASN A 39 -1.525 18.994 3.815 1.00 0.00 C ATOM 552 OD1 ASN A 39 -0.963 17.996 4.269 1.00 0.00 O ATOM 553 ND2 ASN A 39 -0.868 19.967 3.195 1.00 0.00 N ATOM 0 H ASN A 39 -2.135 18.493 1.371 1.00 0.00 H new ATOM 0 HA ASN A 39 -4.742 18.639 2.761 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.241 20.143 4.378 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.418 18.417 4.629 1.00 0.00 H new ATOM 0 HD21 ASN A 39 0.144 19.906 3.079 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.375 20.776 2.835 1.00 0.00 H new ATOM 560 N PRO A 40 -4.842 21.215 2.450 1.00 0.00 N ATOM 561 CA PRO A 40 -5.096 22.565 1.940 1.00 0.00 C ATOM 562 C PRO A 40 -3.977 23.539 2.294 1.00 0.00 C ATOM 563 O PRO A 40 -3.062 23.201 3.045 1.00 0.00 O ATOM 564 CB PRO A 40 -6.397 22.969 2.639 1.00 0.00 C ATOM 565 CG PRO A 40 -6.425 22.155 3.886 1.00 0.00 C ATOM 566 CD PRO A 40 -5.756 20.853 3.546 1.00 0.00 C ATOM 0 HA PRO A 40 -5.156 22.585 0.852 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -6.412 24.036 2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -7.264 22.762 2.012 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.901 22.663 4.695 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.449 21.991 4.222 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -5.217 20.443 4.400 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.479 20.099 3.234 1.00 0.00 H new ATOM 574 N SER A 41 -4.056 24.748 1.748 1.00 0.00 N ATOM 575 CA SER A 41 -3.047 25.769 2.003 1.00 0.00 C ATOM 576 C SER A 41 -3.035 26.164 3.477 1.00 0.00 C ATOM 577 O SER A 41 -3.769 27.057 3.898 1.00 0.00 O ATOM 578 CB SER A 41 -3.308 27.002 1.136 1.00 0.00 C ATOM 579 OG SER A 41 -2.763 26.837 -0.162 1.00 0.00 O ATOM 0 H SER A 41 -4.808 25.044 1.126 1.00 0.00 H new ATOM 0 HA SER A 41 -2.072 25.353 1.747 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.381 27.179 1.064 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.871 27.882 1.608 1.00 0.00 H new ATOM 0 HG SER A 41 -2.945 27.638 -0.697 1.00 0.00 H new ATOM 585 N GLY A 42 -2.195 25.490 4.257 1.00 0.00 N ATOM 586 CA GLY A 42 -2.103 25.784 5.675 1.00 0.00 C ATOM 587 C GLY A 42 -3.210 25.128 6.476 1.00 0.00 C ATOM 588 O GLY A 42 -4.137 25.786 6.948 1.00 0.00 O ATOM 0 H GLY A 42 -1.577 24.746 3.932 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.137 25.446 6.051 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.143 26.863 5.822 1.00 0.00 H new ATOM 592 N PRO A 43 -3.121 23.799 6.639 1.00 0.00 N ATOM 593 CA PRO A 43 -4.115 23.025 7.388 1.00 0.00 C ATOM 594 C PRO A 43 -4.064 23.310 8.885 1.00 0.00 C ATOM 595 O PRO A 43 -5.087 23.595 9.507 1.00 0.00 O ATOM 596 CB PRO A 43 -3.719 21.573 7.106 1.00 0.00 C ATOM 597 CG PRO A 43 -2.265 21.631 6.790 1.00 0.00 C ATOM 598 CD PRO A 43 -2.042 22.951 6.104 1.00 0.00 C ATOM 0 HA PRO A 43 -5.134 23.270 7.087 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.911 20.936 7.969 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -4.289 21.162 6.273 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -1.665 21.557 7.697 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.972 20.802 6.146 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.058 23.361 6.332 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.105 22.856 5.020 1.00 0.00 H new ATOM 606 N SER A 44 -2.867 23.231 9.457 1.00 0.00 N ATOM 607 CA SER A 44 -2.683 23.478 10.883 1.00 0.00 C ATOM 608 C SER A 44 -3.586 24.612 11.358 1.00 0.00 C ATOM 609 O SER A 44 -3.724 25.634 10.687 1.00 0.00 O ATOM 610 CB SER A 44 -1.221 23.816 11.179 1.00 0.00 C ATOM 611 OG SER A 44 -0.362 22.764 10.775 1.00 0.00 O ATOM 0 H SER A 44 -2.010 22.998 8.955 1.00 0.00 H new ATOM 0 HA SER A 44 -2.954 22.571 11.422 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.945 24.734 10.661 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.096 24.002 12.246 1.00 0.00 H new ATOM 0 HG SER A 44 0.567 23.006 10.974 1.00 0.00 H new ATOM 617 N SER A 45 -4.199 24.423 12.522 1.00 0.00 N ATOM 618 CA SER A 45 -5.093 25.427 13.088 1.00 0.00 C ATOM 619 C SER A 45 -4.302 26.500 13.832 1.00 0.00 C ATOM 620 O SER A 45 -4.537 27.694 13.656 1.00 0.00 O ATOM 621 CB SER A 45 -6.099 24.770 14.034 1.00 0.00 C ATOM 622 OG SER A 45 -6.998 23.937 13.323 1.00 0.00 O ATOM 0 H SER A 45 -4.093 23.584 13.092 1.00 0.00 H new ATOM 0 HA SER A 45 -5.633 25.901 12.268 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.568 24.182 14.783 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.656 25.539 14.569 1.00 0.00 H new ATOM 0 HG SER A 45 -7.630 23.527 13.950 1.00 0.00 H new ATOM 628 N GLY A 46 -3.364 26.062 14.666 1.00 0.00 N ATOM 629 CA GLY A 46 -2.553 26.996 15.426 1.00 0.00 C ATOM 630 C GLY A 46 -1.895 28.040 14.547 1.00 0.00 C ATOM 631 O GLY A 46 -0.712 27.904 14.238 1.00 0.00 O ATOM 0 H GLY A 46 -3.151 25.078 14.829 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.176 27.492 16.170 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.785 26.446 15.970 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 3.516 3.510 3.145 1.00 0.00 ZN