USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 307 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 133:sc= 0.0122 (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 40:sc= 0.904 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 46:sc= 0.646 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.327 K(o=-0.33,f=-2.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.34 K(o=-1.3,f=-2.5) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0654 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.743 K(o=-0.74,f=-2!) USER MOD Single : A 36 THR OG1 : rot -41:sc= 1.14 USER MOD Single : A 39 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.309) USER MOD Single : A 41 SER OG : rot 22:sc= 0.829! USER MOD Single : A 44 SER OG : rot -56:sc= 0.271 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.728 -7.090 11.465 1.00 0.00 N ATOM 2 CA GLY A 1 -4.633 -7.074 12.600 1.00 0.00 C ATOM 3 C GLY A 1 -5.549 -8.281 12.628 1.00 0.00 C ATOM 4 O GLY A 1 -6.017 -8.738 11.585 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.730 -6.157 11.006 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.766 -7.313 11.791 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.039 -7.811 10.783 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.053 -7.040 13.522 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.235 -6.166 12.568 1.00 0.00 H new ATOM 8 N SER A 2 -5.805 -8.801 13.824 1.00 0.00 N ATOM 9 CA SER A 2 -6.667 -9.966 13.983 1.00 0.00 C ATOM 10 C SER A 2 -8.129 -9.549 14.098 1.00 0.00 C ATOM 11 O SER A 2 -9.001 -10.113 13.437 1.00 0.00 O ATOM 12 CB SER A 2 -6.255 -10.767 15.220 1.00 0.00 C ATOM 13 OG SER A 2 -7.194 -11.791 15.501 1.00 0.00 O ATOM 0 H SER A 2 -5.427 -8.434 14.697 1.00 0.00 H new ATOM 0 HA SER A 2 -6.555 -10.593 13.098 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.270 -11.206 15.061 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.172 -10.100 16.078 1.00 0.00 H new ATOM 0 HG SER A 2 -6.907 -12.289 16.295 1.00 0.00 H new ATOM 19 N SER A 3 -8.390 -8.555 14.941 1.00 0.00 N ATOM 20 CA SER A 3 -9.748 -8.063 15.147 1.00 0.00 C ATOM 21 C SER A 3 -9.939 -6.705 14.480 1.00 0.00 C ATOM 22 O SER A 3 -9.074 -5.834 14.558 1.00 0.00 O ATOM 23 CB SER A 3 -10.054 -7.958 16.642 1.00 0.00 C ATOM 24 OG SER A 3 -11.347 -7.421 16.861 1.00 0.00 O ATOM 0 H SER A 3 -7.679 -8.074 15.493 1.00 0.00 H new ATOM 0 HA SER A 3 -10.439 -8.773 14.692 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.984 -8.944 17.101 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.308 -7.327 17.126 1.00 0.00 H new ATOM 0 HG SER A 3 -11.519 -7.366 17.824 1.00 0.00 H new ATOM 30 N GLY A 4 -11.082 -6.531 13.822 1.00 0.00 N ATOM 31 CA GLY A 4 -11.368 -5.277 13.151 1.00 0.00 C ATOM 32 C GLY A 4 -11.937 -5.480 11.760 1.00 0.00 C ATOM 33 O GLY A 4 -11.922 -6.592 11.233 1.00 0.00 O ATOM 0 H GLY A 4 -11.814 -7.236 13.742 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.075 -4.702 13.749 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.454 -4.688 13.084 1.00 0.00 H new ATOM 37 N SER A 5 -12.442 -4.404 11.166 1.00 0.00 N ATOM 38 CA SER A 5 -13.023 -4.470 9.830 1.00 0.00 C ATOM 39 C SER A 5 -11.937 -4.407 8.761 1.00 0.00 C ATOM 40 O SER A 5 -11.354 -3.351 8.514 1.00 0.00 O ATOM 41 CB SER A 5 -14.021 -3.328 9.628 1.00 0.00 C ATOM 42 OG SER A 5 -13.382 -2.068 9.738 1.00 0.00 O ATOM 0 H SER A 5 -12.461 -3.476 11.589 1.00 0.00 H new ATOM 0 HA SER A 5 -13.546 -5.421 9.735 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.488 -3.418 8.647 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.817 -3.401 10.368 1.00 0.00 H new ATOM 0 HG SER A 5 -12.502 -2.109 9.308 1.00 0.00 H new ATOM 48 N SER A 6 -11.670 -5.546 8.130 1.00 0.00 N ATOM 49 CA SER A 6 -10.651 -5.623 7.089 1.00 0.00 C ATOM 50 C SER A 6 -10.923 -6.792 6.148 1.00 0.00 C ATOM 51 O SER A 6 -11.345 -7.865 6.578 1.00 0.00 O ATOM 52 CB SER A 6 -9.263 -5.769 7.715 1.00 0.00 C ATOM 53 OG SER A 6 -9.211 -6.887 8.585 1.00 0.00 O ATOM 0 H SER A 6 -12.145 -6.428 8.321 1.00 0.00 H new ATOM 0 HA SER A 6 -10.686 -4.699 6.511 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.516 -5.881 6.929 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.012 -4.863 8.267 1.00 0.00 H new ATOM 0 HG SER A 6 -8.313 -6.960 8.971 1.00 0.00 H new ATOM 59 N GLY A 7 -10.679 -6.576 4.859 1.00 0.00 N ATOM 60 CA GLY A 7 -10.903 -7.619 3.876 1.00 0.00 C ATOM 61 C GLY A 7 -11.784 -7.159 2.732 1.00 0.00 C ATOM 62 O GLY A 7 -12.983 -7.442 2.707 1.00 0.00 O ATOM 0 H GLY A 7 -10.330 -5.697 4.478 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.944 -7.953 3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.364 -8.479 4.362 1.00 0.00 H new ATOM 66 N THR A 8 -11.191 -6.444 1.780 1.00 0.00 N ATOM 67 CA THR A 8 -11.931 -5.940 0.630 1.00 0.00 C ATOM 68 C THR A 8 -11.655 -6.780 -0.612 1.00 0.00 C ATOM 69 O THR A 8 -10.652 -6.583 -1.297 1.00 0.00 O ATOM 70 CB THR A 8 -11.575 -4.472 0.332 1.00 0.00 C ATOM 71 OG1 THR A 8 -10.159 -4.335 0.167 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.050 -3.561 1.454 1.00 0.00 C ATOM 0 H THR A 8 -10.200 -6.201 1.783 1.00 0.00 H new ATOM 0 HA THR A 8 -12.989 -6.005 0.882 1.00 0.00 H new ATOM 0 HB THR A 8 -12.078 -4.179 -0.590 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.826 -5.054 -0.409 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.787 -2.529 1.221 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.132 -3.645 1.558 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.572 -3.855 2.388 1.00 0.00 H new ATOM 80 N GLY A 9 -12.552 -7.719 -0.898 1.00 0.00 N ATOM 81 CA GLY A 9 -12.386 -8.575 -2.058 1.00 0.00 C ATOM 82 C GLY A 9 -10.945 -8.997 -2.267 1.00 0.00 C ATOM 83 O GLY A 9 -10.258 -9.370 -1.317 1.00 0.00 O ATOM 0 H GLY A 9 -13.391 -7.902 -0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.008 -9.463 -1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.740 -8.051 -2.946 1.00 0.00 H new ATOM 87 N GLU A 10 -10.487 -8.938 -3.513 1.00 0.00 N ATOM 88 CA GLU A 10 -9.119 -9.319 -3.843 1.00 0.00 C ATOM 89 C GLU A 10 -8.370 -8.156 -4.486 1.00 0.00 C ATOM 90 O GLU A 10 -8.978 -7.196 -4.960 1.00 0.00 O ATOM 91 CB GLU A 10 -9.115 -10.526 -4.784 1.00 0.00 C ATOM 92 CG GLU A 10 -9.774 -11.760 -4.193 1.00 0.00 C ATOM 93 CD GLU A 10 -11.287 -11.660 -4.173 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.905 -11.803 -5.249 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.853 -11.440 -3.082 1.00 0.00 O ATOM 0 H GLU A 10 -11.043 -8.630 -4.311 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.611 -9.588 -2.917 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.628 -10.258 -5.708 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.085 -10.766 -5.049 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.479 -12.636 -4.770 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.410 -11.910 -3.177 1.00 0.00 H new ATOM 102 N LYS A 11 -7.044 -8.248 -4.498 1.00 0.00 N ATOM 103 CA LYS A 11 -6.209 -7.205 -5.083 1.00 0.00 C ATOM 104 C LYS A 11 -5.476 -7.723 -6.316 1.00 0.00 C ATOM 105 O LYS A 11 -4.562 -8.543 -6.226 1.00 0.00 O ATOM 106 CB LYS A 11 -5.200 -6.694 -4.053 1.00 0.00 C ATOM 107 CG LYS A 11 -5.834 -6.260 -2.743 1.00 0.00 C ATOM 108 CD LYS A 11 -4.859 -6.385 -1.583 1.00 0.00 C ATOM 109 CE LYS A 11 -5.492 -5.941 -0.273 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.480 -5.793 0.809 1.00 0.00 N ATOM 0 H LYS A 11 -6.524 -9.035 -4.109 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.857 -6.383 -5.386 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.471 -7.478 -3.851 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.654 -5.852 -4.479 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.172 -5.227 -2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.716 -6.869 -2.545 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.527 -7.419 -1.496 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.974 -5.781 -1.784 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.006 -4.992 -0.422 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.245 -6.668 0.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.951 -5.489 1.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.006 -6.705 0.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.775 -5.081 0.530 1.00 0.00 H new ATOM 124 N PRO A 12 -5.883 -7.234 -7.497 1.00 0.00 N ATOM 125 CA PRO A 12 -5.276 -7.632 -8.770 1.00 0.00 C ATOM 126 C PRO A 12 -3.856 -7.098 -8.928 1.00 0.00 C ATOM 127 O PRO A 12 -2.993 -7.763 -9.502 1.00 0.00 O ATOM 128 CB PRO A 12 -6.202 -7.005 -9.816 1.00 0.00 C ATOM 129 CG PRO A 12 -6.829 -5.847 -9.120 1.00 0.00 C ATOM 130 CD PRO A 12 -6.967 -6.253 -7.679 1.00 0.00 C ATOM 0 HA PRO A 12 -5.184 -8.715 -8.856 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.645 -6.684 -10.696 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.954 -7.717 -10.157 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.212 -4.954 -9.216 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.801 -5.611 -9.553 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.855 -5.401 -7.009 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.944 -6.691 -7.477 1.00 0.00 H new ATOM 138 N TYR A 13 -3.621 -5.896 -8.415 1.00 0.00 N ATOM 139 CA TYR A 13 -2.306 -5.273 -8.500 1.00 0.00 C ATOM 140 C TYR A 13 -1.381 -5.800 -7.408 1.00 0.00 C ATOM 141 O TYR A 13 -1.687 -5.704 -6.220 1.00 0.00 O ATOM 142 CB TYR A 13 -2.431 -3.752 -8.388 1.00 0.00 C ATOM 143 CG TYR A 13 -3.555 -3.174 -9.217 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.845 -3.084 -8.708 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.327 -2.717 -10.509 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.875 -2.556 -9.462 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.351 -2.187 -11.270 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.623 -2.109 -10.743 1.00 0.00 C ATOM 149 OH TYR A 13 -6.647 -1.582 -11.497 1.00 0.00 O ATOM 0 H TYR A 13 -4.324 -5.333 -7.936 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.875 -5.526 -9.469 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.587 -3.485 -7.343 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.491 -3.295 -8.697 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.046 -3.433 -7.706 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.332 -2.777 -10.926 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.872 -2.493 -9.051 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.156 -1.836 -12.272 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.303 -1.313 -12.374 1.00 0.00 H new ATOM 159 N ARG A 14 -0.247 -6.358 -7.821 1.00 0.00 N ATOM 160 CA ARG A 14 0.724 -6.902 -6.879 1.00 0.00 C ATOM 161 C ARG A 14 2.119 -6.351 -7.157 1.00 0.00 C ATOM 162 O ARG A 14 2.640 -6.479 -8.266 1.00 0.00 O ATOM 163 CB ARG A 14 0.742 -8.430 -6.959 1.00 0.00 C ATOM 164 CG ARG A 14 1.072 -9.105 -5.637 1.00 0.00 C ATOM 165 CD ARG A 14 0.784 -10.597 -5.686 1.00 0.00 C ATOM 166 NE ARG A 14 -0.647 -10.880 -5.620 1.00 0.00 N ATOM 167 CZ ARG A 14 -1.147 -12.085 -5.368 1.00 0.00 C ATOM 168 NH1 ARG A 14 -0.336 -13.113 -5.159 1.00 0.00 N ATOM 169 NH2 ARG A 14 -2.461 -12.264 -5.324 1.00 0.00 N ATOM 0 H ARG A 14 0.022 -6.445 -8.801 1.00 0.00 H new ATOM 0 HA ARG A 14 0.427 -6.601 -5.875 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.232 -8.779 -7.302 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.473 -8.738 -7.707 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.123 -8.944 -5.397 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.489 -8.647 -4.838 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.194 -11.016 -6.605 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.290 -11.091 -4.857 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.298 -10.111 -5.776 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.675 -12.980 -5.191 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.723 -14.037 -4.966 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.089 -11.476 -5.484 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.843 -13.190 -5.130 1.00 0.00 H new ATOM 183 N CYS A 15 2.720 -5.736 -6.144 1.00 0.00 N ATOM 184 CA CYS A 15 4.054 -5.164 -6.278 1.00 0.00 C ATOM 185 C CYS A 15 5.025 -6.182 -6.868 1.00 0.00 C ATOM 186 O CYS A 15 4.846 -7.389 -6.714 1.00 0.00 O ATOM 187 CB CYS A 15 4.564 -4.684 -4.918 1.00 0.00 C ATOM 188 SG CYS A 15 6.356 -4.354 -4.871 1.00 0.00 S ATOM 0 H CYS A 15 2.303 -5.621 -5.220 1.00 0.00 H new ATOM 0 HA CYS A 15 3.992 -4.313 -6.956 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.030 -3.775 -4.642 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.324 -5.435 -4.166 1.00 0.00 H new ATOM 193 N GLY A 16 6.056 -5.684 -7.545 1.00 0.00 N ATOM 194 CA GLY A 16 7.041 -6.563 -8.148 1.00 0.00 C ATOM 195 C GLY A 16 8.292 -6.699 -7.302 1.00 0.00 C ATOM 196 O GLY A 16 8.940 -7.745 -7.306 1.00 0.00 O ATOM 0 H GLY A 16 6.226 -4.688 -7.686 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.600 -7.548 -8.300 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.311 -6.180 -9.132 1.00 0.00 H new ATOM 200 N GLU A 17 8.632 -5.638 -6.577 1.00 0.00 N ATOM 201 CA GLU A 17 9.816 -5.644 -5.725 1.00 0.00 C ATOM 202 C GLU A 17 9.691 -6.698 -4.628 1.00 0.00 C ATOM 203 O GLU A 17 10.413 -7.695 -4.624 1.00 0.00 O ATOM 204 CB GLU A 17 10.028 -4.264 -5.100 1.00 0.00 C ATOM 205 CG GLU A 17 11.484 -3.950 -4.797 1.00 0.00 C ATOM 206 CD GLU A 17 12.380 -4.114 -6.009 1.00 0.00 C ATOM 207 OE1 GLU A 17 12.162 -3.397 -7.009 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.298 -4.958 -5.959 1.00 0.00 O ATOM 0 H GLU A 17 8.105 -4.765 -6.562 1.00 0.00 H new ATOM 0 HA GLU A 17 10.678 -5.890 -6.345 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.634 -3.504 -5.775 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.452 -4.200 -4.177 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.562 -2.927 -4.428 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.835 -4.605 -3.999 1.00 0.00 H new ATOM 215 N CYS A 18 8.770 -6.469 -3.698 1.00 0.00 N ATOM 216 CA CYS A 18 8.550 -7.396 -2.594 1.00 0.00 C ATOM 217 C CYS A 18 7.461 -8.406 -2.942 1.00 0.00 C ATOM 218 O CYS A 18 7.600 -9.600 -2.679 1.00 0.00 O ATOM 219 CB CYS A 18 8.165 -6.630 -1.327 1.00 0.00 C ATOM 220 SG CYS A 18 6.625 -5.669 -1.477 1.00 0.00 S ATOM 0 H CYS A 18 8.164 -5.649 -3.687 1.00 0.00 H new ATOM 0 HA CYS A 18 9.479 -7.937 -2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.060 -7.338 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.978 -5.954 -1.063 1.00 0.00 H new ATOM 225 N GLY A 19 6.375 -7.918 -3.535 1.00 0.00 N ATOM 226 CA GLY A 19 5.278 -8.791 -3.909 1.00 0.00 C ATOM 227 C GLY A 19 3.980 -8.418 -3.222 1.00 0.00 C ATOM 228 O GLY A 19 3.039 -9.211 -3.183 1.00 0.00 O ATOM 0 H GLY A 19 6.236 -6.934 -3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.138 -8.751 -4.989 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.535 -9.820 -3.659 1.00 0.00 H new ATOM 232 N LYS A 20 3.928 -7.207 -2.677 1.00 0.00 N ATOM 233 CA LYS A 20 2.736 -6.729 -1.987 1.00 0.00 C ATOM 234 C LYS A 20 1.545 -6.664 -2.938 1.00 0.00 C ATOM 235 O LYS A 20 1.670 -6.964 -4.125 1.00 0.00 O ATOM 236 CB LYS A 20 2.992 -5.348 -1.379 1.00 0.00 C ATOM 237 CG LYS A 20 3.477 -5.398 0.060 1.00 0.00 C ATOM 238 CD LYS A 20 3.057 -4.158 0.832 1.00 0.00 C ATOM 239 CE LYS A 20 1.578 -4.194 1.182 1.00 0.00 C ATOM 240 NZ LYS A 20 1.283 -3.427 2.424 1.00 0.00 N ATOM 0 H LYS A 20 4.698 -6.539 -2.700 1.00 0.00 H new ATOM 0 HA LYS A 20 2.503 -7.433 -1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.732 -4.825 -1.985 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.073 -4.764 -1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.077 -6.286 0.550 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.563 -5.488 0.076 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.646 -4.080 1.746 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.270 -3.269 0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.999 -3.783 0.355 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.260 -5.229 1.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.264 -3.476 2.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.816 -3.835 3.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.563 -2.434 2.293 1.00 0.00 H new ATOM 254 N ALA A 21 0.392 -6.268 -2.410 1.00 0.00 N ATOM 255 CA ALA A 21 -0.819 -6.160 -3.213 1.00 0.00 C ATOM 256 C ALA A 21 -1.682 -4.990 -2.752 1.00 0.00 C ATOM 257 O ALA A 21 -1.538 -4.505 -1.629 1.00 0.00 O ATOM 258 CB ALA A 21 -1.611 -7.458 -3.152 1.00 0.00 C ATOM 0 H ALA A 21 0.271 -6.017 -1.429 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.524 -5.975 -4.246 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.513 -7.363 -3.756 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.001 -8.275 -3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.887 -7.667 -2.119 1.00 0.00 H new ATOM 264 N PHE A 22 -2.577 -4.541 -3.625 1.00 0.00 N ATOM 265 CA PHE A 22 -3.462 -3.426 -3.307 1.00 0.00 C ATOM 266 C PHE A 22 -4.685 -3.425 -4.219 1.00 0.00 C ATOM 267 O PHE A 22 -4.576 -3.666 -5.421 1.00 0.00 O ATOM 268 CB PHE A 22 -2.712 -2.098 -3.439 1.00 0.00 C ATOM 269 CG PHE A 22 -1.420 -2.061 -2.674 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.281 -2.664 -3.182 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.345 -1.423 -1.446 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.909 -2.632 -2.480 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.158 -1.386 -0.740 1.00 0.00 C ATOM 274 CZ PHE A 22 0.971 -1.992 -1.258 1.00 0.00 C ATOM 0 H PHE A 22 -2.709 -4.932 -4.558 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.799 -3.544 -2.277 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.507 -1.909 -4.493 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.355 -1.290 -3.090 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.323 -3.165 -4.138 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.225 -0.949 -1.036 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.790 -3.107 -2.887 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.112 -0.884 0.215 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.900 -1.965 -0.708 1.00 0.00 H new ATOM 284 N ALA A 23 -5.849 -3.152 -3.638 1.00 0.00 N ATOM 285 CA ALA A 23 -7.092 -3.118 -4.398 1.00 0.00 C ATOM 286 C ALA A 23 -7.048 -2.041 -5.476 1.00 0.00 C ATOM 287 O ALA A 23 -7.566 -2.230 -6.576 1.00 0.00 O ATOM 288 CB ALA A 23 -8.274 -2.888 -3.467 1.00 0.00 C ATOM 0 H ALA A 23 -5.957 -2.951 -2.644 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.214 -4.083 -4.891 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.196 -2.865 -4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.325 -3.696 -2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.149 -1.938 -2.948 1.00 0.00 H new ATOM 294 N GLN A 24 -6.426 -0.912 -5.153 1.00 0.00 N ATOM 295 CA GLN A 24 -6.316 0.196 -6.094 1.00 0.00 C ATOM 296 C GLN A 24 -4.855 0.532 -6.371 1.00 0.00 C ATOM 297 O GLN A 24 -3.975 0.241 -5.561 1.00 0.00 O ATOM 298 CB GLN A 24 -7.041 1.429 -5.551 1.00 0.00 C ATOM 299 CG GLN A 24 -8.552 1.365 -5.707 1.00 0.00 C ATOM 300 CD GLN A 24 -9.234 0.720 -4.516 1.00 0.00 C ATOM 301 OE1 GLN A 24 -8.588 0.380 -3.525 1.00 0.00 O ATOM 302 NE2 GLN A 24 -10.548 0.548 -4.608 1.00 0.00 N ATOM 0 H GLN A 24 -5.991 -0.740 -4.247 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.784 -0.109 -7.030 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.798 1.547 -4.495 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.668 2.315 -6.065 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.943 2.374 -5.843 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.797 0.804 -6.609 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.044 0.845 -5.449 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.061 0.119 -3.838 1.00 0.00 H new ATOM 311 N LYS A 25 -4.602 1.146 -7.522 1.00 0.00 N ATOM 312 CA LYS A 25 -3.247 1.523 -7.907 1.00 0.00 C ATOM 313 C LYS A 25 -2.698 2.602 -6.980 1.00 0.00 C ATOM 314 O LYS A 25 -1.620 2.450 -6.405 1.00 0.00 O ATOM 315 CB LYS A 25 -3.226 2.020 -9.355 1.00 0.00 C ATOM 316 CG LYS A 25 -2.978 0.919 -10.372 1.00 0.00 C ATOM 317 CD LYS A 25 -1.549 0.408 -10.304 1.00 0.00 C ATOM 318 CE LYS A 25 -0.545 1.548 -10.374 1.00 0.00 C ATOM 319 NZ LYS A 25 0.775 1.093 -10.893 1.00 0.00 N ATOM 0 H LYS A 25 -5.318 1.393 -8.205 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.613 0.640 -7.823 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.178 2.502 -9.579 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.451 2.780 -9.458 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.669 0.095 -10.193 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.183 1.295 -11.374 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.404 -0.149 -9.378 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.370 -0.286 -11.125 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.936 2.337 -11.017 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.416 1.980 -9.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.432 1.899 -10.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.160 0.358 -10.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.656 0.704 -11.850 1.00 0.00 H new ATOM 333 N ALA A 26 -3.447 3.691 -6.838 1.00 0.00 N ATOM 334 CA ALA A 26 -3.036 4.793 -5.977 1.00 0.00 C ATOM 335 C ALA A 26 -2.466 4.278 -4.660 1.00 0.00 C ATOM 336 O ALA A 26 -1.586 4.902 -4.068 1.00 0.00 O ATOM 337 CB ALA A 26 -4.210 5.726 -5.718 1.00 0.00 C ATOM 0 H ALA A 26 -4.341 3.833 -7.308 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.251 5.349 -6.489 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.889 6.544 -5.074 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.570 6.129 -6.665 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.013 5.174 -5.230 1.00 0.00 H new ATOM 343 N ASN A 27 -2.975 3.137 -4.206 1.00 0.00 N ATOM 344 CA ASN A 27 -2.517 2.540 -2.957 1.00 0.00 C ATOM 345 C ASN A 27 -1.191 1.812 -3.156 1.00 0.00 C ATOM 346 O ASN A 27 -0.352 1.770 -2.256 1.00 0.00 O ATOM 347 CB ASN A 27 -3.569 1.569 -2.416 1.00 0.00 C ATOM 348 CG ASN A 27 -3.290 1.153 -0.985 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.327 1.611 -0.370 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.133 0.279 -0.448 1.00 0.00 N ATOM 0 H ASN A 27 -3.704 2.608 -4.684 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.366 3.341 -2.234 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.552 2.036 -2.471 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.601 0.683 -3.049 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.995 -0.039 0.511 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.918 -0.074 -0.995 1.00 0.00 H new ATOM 357 N LEU A 28 -1.009 1.240 -4.342 1.00 0.00 N ATOM 358 CA LEU A 28 0.215 0.513 -4.661 1.00 0.00 C ATOM 359 C LEU A 28 1.337 1.476 -5.036 1.00 0.00 C ATOM 360 O LEU A 28 2.425 1.435 -4.459 1.00 0.00 O ATOM 361 CB LEU A 28 -0.035 -0.468 -5.807 1.00 0.00 C ATOM 362 CG LEU A 28 1.196 -0.891 -6.609 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.141 -1.712 -5.744 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.783 -1.677 -7.845 1.00 0.00 C ATOM 0 H LEU A 28 -1.693 1.266 -5.098 1.00 0.00 H new ATOM 0 HA LEU A 28 0.520 -0.044 -3.775 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.502 -1.363 -5.397 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.754 -0.019 -6.493 1.00 0.00 H new ATOM 0 HG LEU A 28 1.721 0.008 -6.933 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.011 -2.004 -6.332 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.463 -1.116 -4.890 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.626 -2.605 -5.389 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.672 -1.970 -8.404 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.234 -2.569 -7.542 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.147 -1.056 -8.475 1.00 0.00 H new ATOM 376 N THR A 29 1.066 2.344 -6.006 1.00 0.00 N ATOM 377 CA THR A 29 2.052 3.318 -6.458 1.00 0.00 C ATOM 378 C THR A 29 2.728 4.004 -5.276 1.00 0.00 C ATOM 379 O THR A 29 3.941 4.214 -5.281 1.00 0.00 O ATOM 380 CB THR A 29 1.411 4.389 -7.360 1.00 0.00 C ATOM 381 OG1 THR A 29 1.074 3.821 -8.631 1.00 0.00 O ATOM 382 CG2 THR A 29 2.355 5.565 -7.559 1.00 0.00 C ATOM 0 H THR A 29 0.171 2.392 -6.494 1.00 0.00 H new ATOM 0 HA THR A 29 2.798 2.769 -7.032 1.00 0.00 H new ATOM 0 HB THR A 29 0.506 4.749 -6.872 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.665 4.508 -9.198 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.880 6.308 -8.199 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.587 6.013 -6.593 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.276 5.217 -8.028 1.00 0.00 H new ATOM 390 N GLN A 30 1.937 4.349 -4.266 1.00 0.00 N ATOM 391 CA GLN A 30 2.461 5.012 -3.078 1.00 0.00 C ATOM 392 C GLN A 30 3.367 4.074 -2.287 1.00 0.00 C ATOM 393 O GLN A 30 4.276 4.518 -1.584 1.00 0.00 O ATOM 394 CB GLN A 30 1.314 5.499 -2.192 1.00 0.00 C ATOM 395 CG GLN A 30 0.596 4.380 -1.455 1.00 0.00 C ATOM 396 CD GLN A 30 -0.070 4.855 -0.178 1.00 0.00 C ATOM 397 OE1 GLN A 30 -1.182 5.382 -0.204 1.00 0.00 O ATOM 398 NE2 GLN A 30 0.608 4.669 0.948 1.00 0.00 N ATOM 0 H GLN A 30 0.931 4.181 -4.246 1.00 0.00 H new ATOM 0 HA GLN A 30 3.050 5.870 -3.402 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.705 6.210 -1.464 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.594 6.038 -2.808 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.156 3.942 -2.111 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.309 3.591 -1.216 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.527 4.228 0.923 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.210 4.967 1.838 1.00 0.00 H new ATOM 407 N HIS A 31 3.113 2.774 -2.405 1.00 0.00 N ATOM 408 CA HIS A 31 3.906 1.773 -1.700 1.00 0.00 C ATOM 409 C HIS A 31 5.272 1.601 -2.358 1.00 0.00 C ATOM 410 O HIS A 31 6.294 1.533 -1.676 1.00 0.00 O ATOM 411 CB HIS A 31 3.168 0.435 -1.672 1.00 0.00 C ATOM 412 CG HIS A 31 4.081 -0.752 -1.651 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.517 -1.346 -0.486 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.640 -1.458 -2.663 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.306 -2.364 -0.781 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.396 -2.453 -2.096 1.00 0.00 N ATOM 0 H HIS A 31 2.365 2.390 -2.982 1.00 0.00 H new ATOM 0 HA HIS A 31 4.056 2.118 -0.677 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.524 0.403 -0.793 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.519 0.369 -2.545 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.269 -1.046 0.457 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.514 -1.272 -3.719 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.794 -3.013 -0.069 1.00 0.00 H new ATOM 424 N GLN A 32 5.280 1.531 -3.685 1.00 0.00 N ATOM 425 CA GLN A 32 6.520 1.365 -4.433 1.00 0.00 C ATOM 426 C GLN A 32 7.552 2.407 -4.015 1.00 0.00 C ATOM 427 O GLN A 32 8.757 2.165 -4.084 1.00 0.00 O ATOM 428 CB GLN A 32 6.252 1.469 -5.936 1.00 0.00 C ATOM 429 CG GLN A 32 5.122 0.573 -6.416 1.00 0.00 C ATOM 430 CD GLN A 32 5.290 0.144 -7.860 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.404 0.109 -8.383 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.182 -0.185 -8.513 1.00 0.00 N ATOM 0 H GLN A 32 4.442 1.587 -4.264 1.00 0.00 H new ATOM 0 HA GLN A 32 6.919 0.376 -4.210 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.014 2.504 -6.183 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.163 1.213 -6.478 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.071 -0.312 -5.782 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.174 1.100 -6.305 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.279 -0.141 -8.040 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.233 -0.481 -9.488 1.00 0.00 H new ATOM 441 N ARG A 33 7.071 3.568 -3.583 1.00 0.00 N ATOM 442 CA ARG A 33 7.951 4.648 -3.155 1.00 0.00 C ATOM 443 C ARG A 33 8.921 4.166 -2.080 1.00 0.00 C ATOM 444 O ARG A 33 9.962 4.782 -1.848 1.00 0.00 O ATOM 445 CB ARG A 33 7.130 5.825 -2.625 1.00 0.00 C ATOM 446 CG ARG A 33 5.991 6.235 -3.544 1.00 0.00 C ATOM 447 CD ARG A 33 5.686 7.720 -3.425 1.00 0.00 C ATOM 448 NE ARG A 33 4.328 8.037 -3.861 1.00 0.00 N ATOM 449 CZ ARG A 33 3.748 9.215 -3.661 1.00 0.00 C ATOM 450 NH1 ARG A 33 4.404 10.183 -3.035 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.510 9.427 -4.088 1.00 0.00 N ATOM 0 H ARG A 33 6.076 3.785 -3.520 1.00 0.00 H new ATOM 0 HA ARG A 33 8.528 4.976 -4.020 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.722 5.562 -1.649 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.790 6.679 -2.475 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.251 5.997 -4.576 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.099 5.658 -3.299 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.817 8.035 -2.390 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.400 8.286 -4.023 1.00 0.00 H new ATOM 0 HE ARG A 33 3.796 7.314 -4.346 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.356 10.024 -2.706 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.956 11.087 -2.883 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.003 8.685 -4.570 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.065 10.332 -3.934 1.00 0.00 H new ATOM 465 N ILE A 34 8.572 3.063 -1.428 1.00 0.00 N ATOM 466 CA ILE A 34 9.411 2.498 -0.378 1.00 0.00 C ATOM 467 C ILE A 34 10.659 1.846 -0.963 1.00 0.00 C ATOM 468 O ILE A 34 11.717 1.830 -0.335 1.00 0.00 O ATOM 469 CB ILE A 34 8.644 1.456 0.457 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.586 0.119 -0.285 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.241 1.956 0.769 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.915 -0.982 0.506 1.00 0.00 C ATOM 0 H ILE A 34 7.714 2.542 -1.608 1.00 0.00 H new ATOM 0 HA ILE A 34 9.705 3.324 0.269 1.00 0.00 H new ATOM 0 HB ILE A 34 9.173 1.305 1.398 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.052 0.257 -1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.600 -0.192 -0.537 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.711 1.209 1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.303 2.887 1.333 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.702 2.131 -0.162 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.910 -1.900 -0.081 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.462 -1.148 1.434 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.890 -0.692 0.736 1.00 0.00 H new ATOM 484 N HIS A 35 10.527 1.309 -2.172 1.00 0.00 N ATOM 485 CA HIS A 35 11.645 0.657 -2.845 1.00 0.00 C ATOM 486 C HIS A 35 12.473 1.670 -3.631 1.00 0.00 C ATOM 487 O HIS A 35 13.142 1.320 -4.604 1.00 0.00 O ATOM 488 CB HIS A 35 11.135 -0.439 -3.781 1.00 0.00 C ATOM 489 CG HIS A 35 10.246 -1.438 -3.107 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.670 -2.245 -2.072 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.949 -1.756 -3.323 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.672 -3.018 -1.682 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.616 -2.741 -2.425 1.00 0.00 N ATOM 0 H HIS A 35 9.658 1.312 -2.705 1.00 0.00 H new ATOM 0 HA HIS A 35 12.282 0.207 -2.084 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.590 0.023 -4.604 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.988 -0.960 -4.216 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.608 -2.245 -1.670 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.297 -1.317 -4.064 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.713 -3.752 -0.890 1.00 0.00 H new ATOM 501 N THR A 36 12.422 2.927 -3.203 1.00 0.00 N ATOM 502 CA THR A 36 13.164 3.991 -3.867 1.00 0.00 C ATOM 503 C THR A 36 13.904 4.859 -2.856 1.00 0.00 C ATOM 504 O THR A 36 13.509 4.951 -1.695 1.00 0.00 O ATOM 505 CB THR A 36 12.234 4.884 -4.710 1.00 0.00 C ATOM 506 OG1 THR A 36 11.285 5.540 -3.862 1.00 0.00 O ATOM 507 CG2 THR A 36 11.500 4.062 -5.760 1.00 0.00 C ATOM 0 H THR A 36 11.874 3.233 -2.399 1.00 0.00 H new ATOM 0 HA THR A 36 13.886 3.508 -4.525 1.00 0.00 H new ATOM 0 HB THR A 36 12.845 5.631 -5.217 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.965 4.911 -3.182 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.849 4.714 -6.343 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.224 3.587 -6.421 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.900 3.296 -5.268 1.00 0.00 H new ATOM 515 N GLY A 37 14.981 5.497 -3.306 1.00 0.00 N ATOM 516 CA GLY A 37 15.759 6.350 -2.427 1.00 0.00 C ATOM 517 C GLY A 37 16.420 5.577 -1.304 1.00 0.00 C ATOM 518 O GLY A 37 16.790 4.416 -1.476 1.00 0.00 O ATOM 0 H GLY A 37 15.328 5.438 -4.263 1.00 0.00 H new ATOM 0 HA2 GLY A 37 16.524 6.865 -3.009 1.00 0.00 H new ATOM 0 HA3 GLY A 37 15.111 7.117 -2.003 1.00 0.00 H new ATOM 522 N GLU A 38 16.571 6.222 -0.152 1.00 0.00 N ATOM 523 CA GLU A 38 17.196 5.587 1.003 1.00 0.00 C ATOM 524 C GLU A 38 16.161 5.286 2.084 1.00 0.00 C ATOM 525 O GLU A 38 15.173 6.005 2.231 1.00 0.00 O ATOM 526 CB GLU A 38 18.298 6.482 1.571 1.00 0.00 C ATOM 527 CG GLU A 38 19.625 6.352 0.842 1.00 0.00 C ATOM 528 CD GLU A 38 20.146 4.928 0.828 1.00 0.00 C ATOM 529 OE1 GLU A 38 20.462 4.401 1.915 1.00 0.00 O ATOM 530 OE2 GLU A 38 20.237 4.341 -0.270 1.00 0.00 O ATOM 0 H GLU A 38 16.269 7.183 0.007 1.00 0.00 H new ATOM 0 HA GLU A 38 17.637 4.646 0.674 1.00 0.00 H new ATOM 0 HB2 GLU A 38 17.969 7.520 1.527 1.00 0.00 H new ATOM 0 HB3 GLU A 38 18.446 6.238 2.623 1.00 0.00 H new ATOM 0 HG2 GLU A 38 19.508 6.702 -0.184 1.00 0.00 H new ATOM 0 HG3 GLU A 38 20.361 7.000 1.318 1.00 0.00 H new ATOM 537 N LYS A 39 16.396 4.218 2.839 1.00 0.00 N ATOM 538 CA LYS A 39 15.487 3.821 3.907 1.00 0.00 C ATOM 539 C LYS A 39 16.213 3.770 5.248 1.00 0.00 C ATOM 540 O LYS A 39 17.420 3.537 5.319 1.00 0.00 O ATOM 541 CB LYS A 39 14.869 2.455 3.598 1.00 0.00 C ATOM 542 CG LYS A 39 15.884 1.326 3.547 1.00 0.00 C ATOM 543 CD LYS A 39 16.075 0.687 4.912 1.00 0.00 C ATOM 544 CE LYS A 39 17.177 -0.361 4.887 1.00 0.00 C ATOM 545 NZ LYS A 39 17.529 -0.828 6.257 1.00 0.00 N ATOM 0 H LYS A 39 17.209 3.612 2.731 1.00 0.00 H new ATOM 0 HA LYS A 39 14.694 4.566 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.120 2.225 4.355 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.349 2.509 2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.554 0.571 2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.839 1.710 3.187 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.320 1.456 5.644 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.141 0.227 5.233 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.856 -1.211 4.285 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.063 0.054 4.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.012 -1.747 6.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.159 -0.135 6.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.662 -0.929 6.823 1.00 0.00 H new ATOM 559 N PRO A 40 15.462 3.991 6.337 1.00 0.00 N ATOM 560 CA PRO A 40 16.013 3.974 7.695 1.00 0.00 C ATOM 561 C PRO A 40 16.417 2.572 8.139 1.00 0.00 C ATOM 562 O PRO A 40 15.756 1.590 7.803 1.00 0.00 O ATOM 563 CB PRO A 40 14.857 4.494 8.554 1.00 0.00 C ATOM 564 CG PRO A 40 13.630 4.166 7.775 1.00 0.00 C ATOM 565 CD PRO A 40 14.017 4.276 6.326 1.00 0.00 C ATOM 0 HA PRO A 40 16.922 4.570 7.773 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.844 4.015 9.533 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.942 5.567 8.725 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.276 3.162 8.009 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.820 4.854 8.016 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.471 3.562 5.709 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.806 5.268 5.928 1.00 0.00 H new ATOM 573 N SER A 41 17.507 2.487 8.896 1.00 0.00 N ATOM 574 CA SER A 41 18.001 1.204 9.383 1.00 0.00 C ATOM 575 C SER A 41 17.504 0.933 10.800 1.00 0.00 C ATOM 576 O SER A 41 17.832 1.663 11.735 1.00 0.00 O ATOM 577 CB SER A 41 19.530 1.178 9.353 1.00 0.00 C ATOM 578 OG SER A 41 20.074 2.012 10.361 1.00 0.00 O ATOM 0 H SER A 41 18.064 3.291 9.185 1.00 0.00 H new ATOM 0 HA SER A 41 17.618 0.422 8.727 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.882 0.156 9.493 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.883 1.506 8.375 1.00 0.00 H new ATOM 0 HG SER A 41 19.406 2.154 11.064 1.00 0.00 H new ATOM 584 N GLY A 42 16.710 -0.123 10.950 1.00 0.00 N ATOM 585 CA GLY A 42 16.180 -0.472 12.256 1.00 0.00 C ATOM 586 C GLY A 42 15.479 0.691 12.927 1.00 0.00 C ATOM 587 O GLY A 42 16.071 1.429 13.716 1.00 0.00 O ATOM 0 H GLY A 42 16.424 -0.742 10.192 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.481 -1.302 12.151 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.993 -0.819 12.894 1.00 0.00 H new ATOM 591 N PRO A 43 14.187 0.870 12.614 1.00 0.00 N ATOM 592 CA PRO A 43 13.377 1.952 13.181 1.00 0.00 C ATOM 593 C PRO A 43 13.090 1.744 14.665 1.00 0.00 C ATOM 594 O PRO A 43 13.033 2.703 15.435 1.00 0.00 O ATOM 595 CB PRO A 43 12.080 1.886 12.371 1.00 0.00 C ATOM 596 CG PRO A 43 11.998 0.475 11.901 1.00 0.00 C ATOM 597 CD PRO A 43 13.418 0.028 11.682 1.00 0.00 C ATOM 0 HA PRO A 43 13.884 2.915 13.122 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.217 2.150 12.983 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.101 2.582 11.532 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.500 -0.154 12.639 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.420 0.404 10.980 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.544 -1.032 11.901 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.733 0.180 10.650 1.00 0.00 H new ATOM 605 N SER A 44 12.911 0.487 15.058 1.00 0.00 N ATOM 606 CA SER A 44 12.627 0.155 16.449 1.00 0.00 C ATOM 607 C SER A 44 11.649 1.156 17.058 1.00 0.00 C ATOM 608 O SER A 44 11.868 1.665 18.157 1.00 0.00 O ATOM 609 CB SER A 44 13.921 0.129 17.264 1.00 0.00 C ATOM 610 OG SER A 44 13.698 -0.404 18.558 1.00 0.00 O ATOM 0 H SER A 44 12.958 -0.318 14.433 1.00 0.00 H new ATOM 0 HA SER A 44 12.170 -0.834 16.474 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.670 -0.470 16.745 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.322 1.139 17.347 1.00 0.00 H new ATOM 0 HG SER A 44 12.997 0.112 19.008 1.00 0.00 H new ATOM 616 N SER A 45 10.569 1.433 16.335 1.00 0.00 N ATOM 617 CA SER A 45 9.558 2.375 16.800 1.00 0.00 C ATOM 618 C SER A 45 10.197 3.699 17.208 1.00 0.00 C ATOM 619 O SER A 45 9.836 4.288 18.226 1.00 0.00 O ATOM 620 CB SER A 45 8.785 1.784 17.981 1.00 0.00 C ATOM 621 OG SER A 45 7.856 0.807 17.544 1.00 0.00 O ATOM 0 H SER A 45 10.371 1.018 15.424 1.00 0.00 H new ATOM 0 HA SER A 45 8.866 2.563 15.979 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.483 1.336 18.689 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.260 2.579 18.510 1.00 0.00 H new ATOM 0 HG SER A 45 7.376 0.443 18.317 1.00 0.00 H new ATOM 627 N GLY A 46 11.149 4.162 16.403 1.00 0.00 N ATOM 628 CA GLY A 46 11.824 5.413 16.696 1.00 0.00 C ATOM 629 C GLY A 46 10.939 6.620 16.456 1.00 0.00 C ATOM 630 O GLY A 46 11.032 7.228 15.391 1.00 0.00 O ATOM 0 H GLY A 46 11.465 3.693 15.554 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.154 5.409 17.735 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.718 5.493 16.078 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 200 6.871 -3.771 -2.652 1.00 0.00 ZN