USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 331 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 2:sc= 0.582 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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 43:sc= 0.454 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0162 K(o=-0.016,f=-1.4!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0173 USER MOD Single : A 30 THR OG1 : rot 87:sc= 0.914 USER MOD Single : A 32 GLN : amide:sc= -4 K(o=-4,f=-5.4!) USER MOD Single : A 36 THR OG1 : rot 69:sc= 1.11 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 86:sc= 0.423 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 -23.679 21.208 -4.859 1.00 0.00 N ATOM 2 CA GLY A 1 -24.154 21.058 -6.222 1.00 0.00 C ATOM 3 C GLY A 1 -23.331 20.064 -7.017 1.00 0.00 C ATOM 4 O GLY A 1 -22.850 20.377 -8.106 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.274 21.898 -4.358 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.727 20.290 -4.372 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.695 21.543 -4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.195 20.734 -6.207 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.129 22.027 -6.721 1.00 0.00 H new ATOM 8 N SER A 2 -23.166 18.864 -6.471 1.00 0.00 N ATOM 9 CA SER A 2 -22.391 17.822 -7.134 1.00 0.00 C ATOM 10 C SER A 2 -21.106 18.395 -7.725 1.00 0.00 C ATOM 11 O SER A 2 -20.720 18.058 -8.845 1.00 0.00 O ATOM 12 CB SER A 2 -23.221 17.161 -8.236 1.00 0.00 C ATOM 13 OG SER A 2 -23.526 18.083 -9.268 1.00 0.00 O ATOM 0 H SER A 2 -23.559 18.589 -5.571 1.00 0.00 H new ATOM 0 HA SER A 2 -22.126 17.071 -6.389 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.673 16.315 -8.650 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.144 16.766 -7.813 1.00 0.00 H new ATOM 0 HG SER A 2 -23.107 18.947 -9.069 1.00 0.00 H new ATOM 19 N SER A 3 -20.448 19.264 -6.964 1.00 0.00 N ATOM 20 CA SER A 3 -19.208 19.887 -7.413 1.00 0.00 C ATOM 21 C SER A 3 -18.370 18.906 -8.227 1.00 0.00 C ATOM 22 O SER A 3 -18.437 17.695 -8.021 1.00 0.00 O ATOM 23 CB SER A 3 -18.403 20.392 -6.214 1.00 0.00 C ATOM 24 OG SER A 3 -17.417 21.325 -6.618 1.00 0.00 O ATOM 0 H SER A 3 -20.753 19.552 -6.034 1.00 0.00 H new ATOM 0 HA SER A 3 -19.465 20.733 -8.051 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.074 20.857 -5.492 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.927 19.550 -5.711 1.00 0.00 H new ATOM 0 HG SER A 3 -16.918 21.634 -5.833 1.00 0.00 H new ATOM 30 N GLY A 4 -17.579 19.440 -9.153 1.00 0.00 N ATOM 31 CA GLY A 4 -16.738 18.598 -9.984 1.00 0.00 C ATOM 32 C GLY A 4 -17.535 17.818 -11.011 1.00 0.00 C ATOM 33 O GLY A 4 -18.345 16.961 -10.658 1.00 0.00 O ATOM 0 H GLY A 4 -17.506 20.440 -9.342 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.000 19.217 -10.495 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.187 17.902 -9.351 1.00 0.00 H new ATOM 37 N SER A 5 -17.305 18.114 -12.286 1.00 0.00 N ATOM 38 CA SER A 5 -18.011 17.437 -13.368 1.00 0.00 C ATOM 39 C SER A 5 -17.883 15.923 -13.236 1.00 0.00 C ATOM 40 O SER A 5 -18.875 15.197 -13.305 1.00 0.00 O ATOM 41 CB SER A 5 -17.466 17.890 -14.723 1.00 0.00 C ATOM 42 OG SER A 5 -18.331 17.503 -15.776 1.00 0.00 O ATOM 0 H SER A 5 -16.635 18.818 -12.595 1.00 0.00 H new ATOM 0 HA SER A 5 -19.066 17.702 -13.302 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.346 18.973 -14.726 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.478 17.459 -14.883 1.00 0.00 H new ATOM 0 HG SER A 5 -17.961 17.806 -16.631 1.00 0.00 H new ATOM 48 N SER A 6 -16.654 15.453 -13.045 1.00 0.00 N ATOM 49 CA SER A 6 -16.394 14.025 -12.907 1.00 0.00 C ATOM 50 C SER A 6 -16.599 13.572 -11.465 1.00 0.00 C ATOM 51 O SER A 6 -16.847 14.386 -10.576 1.00 0.00 O ATOM 52 CB SER A 6 -14.970 13.698 -13.359 1.00 0.00 C ATOM 53 OG SER A 6 -14.014 14.254 -12.472 1.00 0.00 O ATOM 0 H SER A 6 -15.823 16.041 -12.982 1.00 0.00 H new ATOM 0 HA SER A 6 -17.100 13.490 -13.541 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.840 12.617 -13.408 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.806 14.085 -14.365 1.00 0.00 H new ATOM 0 HG SER A 6 -13.112 14.030 -12.781 1.00 0.00 H new ATOM 59 N GLY A 7 -16.494 12.266 -11.240 1.00 0.00 N ATOM 60 CA GLY A 7 -16.670 11.726 -9.905 1.00 0.00 C ATOM 61 C GLY A 7 -16.417 10.233 -9.845 1.00 0.00 C ATOM 62 O GLY A 7 -17.087 9.510 -9.106 1.00 0.00 O ATOM 0 H GLY A 7 -16.290 11.572 -11.959 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.992 12.234 -9.219 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.684 11.933 -9.563 1.00 0.00 H new ATOM 66 N THR A 8 -15.447 9.767 -10.626 1.00 0.00 N ATOM 67 CA THR A 8 -15.108 8.350 -10.661 1.00 0.00 C ATOM 68 C THR A 8 -13.633 8.129 -10.349 1.00 0.00 C ATOM 69 O THR A 8 -12.775 8.267 -11.221 1.00 0.00 O ATOM 70 CB THR A 8 -15.429 7.729 -12.034 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.830 8.508 -13.075 1.00 0.00 O ATOM 72 CG2 THR A 8 -16.933 7.651 -12.254 1.00 0.00 C ATOM 0 H THR A 8 -14.882 10.351 -11.243 1.00 0.00 H new ATOM 0 HA THR A 8 -15.715 7.862 -9.898 1.00 0.00 H new ATOM 0 HB THR A 8 -15.021 6.718 -12.056 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.920 8.761 -12.812 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.136 7.209 -13.230 1.00 0.00 H new ATOM 0 HG22 THR A 8 -17.383 7.034 -11.476 1.00 0.00 H new ATOM 0 HG23 THR A 8 -17.359 8.653 -12.214 1.00 0.00 H new ATOM 80 N LYS A 9 -13.342 7.785 -9.098 1.00 0.00 N ATOM 81 CA LYS A 9 -11.970 7.543 -8.670 1.00 0.00 C ATOM 82 C LYS A 9 -11.444 6.231 -9.244 1.00 0.00 C ATOM 83 O LYS A 9 -12.091 5.191 -9.131 1.00 0.00 O ATOM 84 CB LYS A 9 -11.888 7.512 -7.142 1.00 0.00 C ATOM 85 CG LYS A 9 -11.903 8.891 -6.505 1.00 0.00 C ATOM 86 CD LYS A 9 -10.498 9.450 -6.352 1.00 0.00 C ATOM 87 CE LYS A 9 -9.990 10.045 -7.656 1.00 0.00 C ATOM 88 NZ LYS A 9 -8.934 11.069 -7.424 1.00 0.00 N ATOM 0 H LYS A 9 -14.039 7.668 -8.363 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.350 8.358 -9.045 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.725 6.932 -6.753 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.976 6.994 -6.846 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.501 9.568 -7.115 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.382 8.836 -5.528 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.492 10.215 -5.575 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.824 8.658 -6.025 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.593 9.250 -8.287 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.821 10.497 -8.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.614 11.451 -8.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.320 11.840 -6.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.130 10.632 -6.930 1.00 0.00 H new ATOM 102 N GLU A 10 -10.267 6.289 -9.859 1.00 0.00 N ATOM 103 CA GLU A 10 -9.655 5.104 -10.450 1.00 0.00 C ATOM 104 C GLU A 10 -8.201 4.966 -10.010 1.00 0.00 C ATOM 105 O GLU A 10 -7.467 5.952 -9.930 1.00 0.00 O ATOM 106 CB GLU A 10 -9.733 5.170 -11.977 1.00 0.00 C ATOM 107 CG GLU A 10 -8.518 5.815 -12.621 1.00 0.00 C ATOM 108 CD GLU A 10 -8.835 6.447 -13.963 1.00 0.00 C ATOM 109 OE1 GLU A 10 -8.726 5.745 -14.990 1.00 0.00 O ATOM 110 OE2 GLU A 10 -9.192 7.643 -13.984 1.00 0.00 O ATOM 0 H GLU A 10 -9.718 7.143 -9.961 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.206 4.230 -10.103 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.849 4.160 -12.370 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.625 5.728 -12.263 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.117 6.576 -11.951 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.739 5.064 -12.752 1.00 0.00 H new ATOM 117 N LYS A 11 -7.790 3.735 -9.724 1.00 0.00 N ATOM 118 CA LYS A 11 -6.424 3.465 -9.292 1.00 0.00 C ATOM 119 C LYS A 11 -5.877 4.621 -8.462 1.00 0.00 C ATOM 120 O LYS A 11 -4.795 5.148 -8.723 1.00 0.00 O ATOM 121 CB LYS A 11 -5.522 3.223 -10.505 1.00 0.00 C ATOM 122 CG LYS A 11 -6.153 2.335 -11.564 1.00 0.00 C ATOM 123 CD LYS A 11 -5.105 1.522 -12.306 1.00 0.00 C ATOM 124 CE LYS A 11 -5.662 0.184 -12.767 1.00 0.00 C ATOM 125 NZ LYS A 11 -5.450 -0.884 -11.752 1.00 0.00 N ATOM 0 H LYS A 11 -8.384 2.908 -9.784 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.437 2.569 -8.671 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.265 4.183 -10.953 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.590 2.768 -10.169 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.872 1.663 -11.095 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.707 2.950 -12.273 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.749 2.086 -13.168 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.245 1.355 -11.657 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.728 0.285 -12.971 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.185 -0.105 -13.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.843 -1.780 -12.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.431 -0.998 -11.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.927 -0.621 -10.866 1.00 0.00 H new ATOM 139 N PRO A 12 -6.639 5.027 -7.435 1.00 0.00 N ATOM 140 CA PRO A 12 -6.249 6.124 -6.544 1.00 0.00 C ATOM 141 C PRO A 12 -5.071 5.754 -5.651 1.00 0.00 C ATOM 142 O PRO A 12 -4.258 6.607 -5.293 1.00 0.00 O ATOM 143 CB PRO A 12 -7.506 6.360 -5.702 1.00 0.00 C ATOM 144 CG PRO A 12 -8.225 5.056 -5.721 1.00 0.00 C ATOM 145 CD PRO A 12 -7.940 4.445 -7.065 1.00 0.00 C ATOM 0 HA PRO A 12 -5.919 7.003 -7.098 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.251 6.657 -4.685 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.120 7.157 -6.122 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.878 4.408 -4.916 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.296 5.199 -5.576 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.893 3.357 -7.010 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.713 4.694 -7.792 1.00 0.00 H new ATOM 153 N TYR A 13 -4.983 4.478 -5.293 1.00 0.00 N ATOM 154 CA TYR A 13 -3.905 3.995 -4.439 1.00 0.00 C ATOM 155 C TYR A 13 -2.592 3.914 -5.212 1.00 0.00 C ATOM 156 O TYR A 13 -2.475 3.168 -6.185 1.00 0.00 O ATOM 157 CB TYR A 13 -4.256 2.623 -3.863 1.00 0.00 C ATOM 158 CG TYR A 13 -5.236 2.681 -2.714 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.228 3.653 -2.669 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.170 1.765 -1.671 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.125 3.711 -1.620 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.064 1.814 -0.619 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.040 2.789 -0.598 1.00 0.00 C ATOM 164 OH TYR A 13 -7.931 2.842 0.449 1.00 0.00 O ATOM 0 H TYR A 13 -5.646 3.759 -5.581 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.781 4.703 -3.620 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.674 2.002 -4.655 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.342 2.135 -3.525 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.299 4.376 -3.468 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.406 1.001 -1.683 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.889 4.474 -1.600 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.999 1.093 0.183 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.734 2.121 1.083 1.00 0.00 H new ATOM 174 N LYS A 14 -1.605 4.687 -4.773 1.00 0.00 N ATOM 175 CA LYS A 14 -0.299 4.704 -5.420 1.00 0.00 C ATOM 176 C LYS A 14 0.776 4.149 -4.491 1.00 0.00 C ATOM 177 O LYS A 14 0.838 4.505 -3.314 1.00 0.00 O ATOM 178 CB LYS A 14 0.065 6.128 -5.845 1.00 0.00 C ATOM 179 CG LYS A 14 1.532 6.301 -6.199 1.00 0.00 C ATOM 180 CD LYS A 14 1.758 7.544 -7.045 1.00 0.00 C ATOM 181 CE LYS A 14 3.232 7.915 -7.106 1.00 0.00 C ATOM 182 NZ LYS A 14 3.428 9.356 -7.427 1.00 0.00 N ATOM 0 H LYS A 14 -1.685 5.311 -3.970 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.352 4.070 -6.305 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.543 6.408 -6.705 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.189 6.815 -5.038 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.122 6.369 -5.285 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.883 5.422 -6.740 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.383 7.372 -8.054 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.189 8.376 -6.631 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.703 7.688 -6.150 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.729 7.304 -7.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.445 9.569 -7.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.000 9.567 -8.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.975 9.939 -6.695 1.00 0.00 H new ATOM 196 N CYS A 15 1.622 3.276 -5.027 1.00 0.00 N ATOM 197 CA CYS A 15 2.696 2.672 -4.247 1.00 0.00 C ATOM 198 C CYS A 15 3.801 3.686 -3.966 1.00 0.00 C ATOM 199 O CYS A 15 4.635 3.966 -4.828 1.00 0.00 O ATOM 200 CB CYS A 15 3.273 1.463 -4.985 1.00 0.00 C ATOM 201 SG CYS A 15 4.481 0.506 -4.014 1.00 0.00 S ATOM 0 H CYS A 15 1.585 2.971 -5.999 1.00 0.00 H new ATOM 0 HA CYS A 15 2.279 2.343 -3.295 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.455 0.805 -5.277 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.750 1.805 -5.903 1.00 0.00 H new ATOM 206 N TYR A 16 3.800 4.233 -2.756 1.00 0.00 N ATOM 207 CA TYR A 16 4.801 5.218 -2.362 1.00 0.00 C ATOM 208 C TYR A 16 6.203 4.617 -2.405 1.00 0.00 C ATOM 209 O TYR A 16 7.199 5.332 -2.307 1.00 0.00 O ATOM 210 CB TYR A 16 4.503 5.745 -0.957 1.00 0.00 C ATOM 211 CG TYR A 16 3.045 6.075 -0.732 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.293 6.700 -1.719 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.419 5.763 0.469 1.00 0.00 C ATOM 214 CE1 TYR A 16 0.961 7.005 -1.517 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.087 6.063 0.679 1.00 0.00 C ATOM 216 CZ TYR A 16 0.362 6.684 -0.317 1.00 0.00 C ATOM 217 OH TYR A 16 -0.965 6.985 -0.111 1.00 0.00 O ATOM 0 H TYR A 16 3.118 4.011 -2.031 1.00 0.00 H new ATOM 0 HA TYR A 16 4.758 6.046 -3.070 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.816 5.001 -0.225 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.101 6.639 -0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.758 6.952 -2.661 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.984 5.278 1.251 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.392 7.492 -2.295 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.616 5.813 1.618 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.232 6.692 0.785 1.00 0.00 H new ATOM 227 N GLU A 17 6.270 3.297 -2.552 1.00 0.00 N ATOM 228 CA GLU A 17 7.549 2.600 -2.608 1.00 0.00 C ATOM 229 C GLU A 17 8.235 2.827 -3.952 1.00 0.00 C ATOM 230 O GLU A 17 9.394 3.237 -4.009 1.00 0.00 O ATOM 231 CB GLU A 17 7.349 1.101 -2.372 1.00 0.00 C ATOM 232 CG GLU A 17 6.399 0.787 -1.228 1.00 0.00 C ATOM 233 CD GLU A 17 6.660 -0.573 -0.610 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.564 -0.673 0.245 1.00 0.00 O ATOM 235 OE2 GLU A 17 5.960 -1.538 -0.983 1.00 0.00 O ATOM 0 H GLU A 17 5.454 2.690 -2.634 1.00 0.00 H new ATOM 0 HA GLU A 17 8.187 3.003 -1.822 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.967 0.646 -3.286 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.316 0.642 -2.167 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.494 1.555 -0.460 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.372 0.826 -1.592 1.00 0.00 H new ATOM 242 N CYS A 18 7.510 2.557 -5.032 1.00 0.00 N ATOM 243 CA CYS A 18 8.046 2.730 -6.377 1.00 0.00 C ATOM 244 C CYS A 18 7.285 3.816 -7.131 1.00 0.00 C ATOM 245 O CYS A 18 7.880 4.636 -7.829 1.00 0.00 O ATOM 246 CB CYS A 18 7.976 1.412 -7.150 1.00 0.00 C ATOM 247 SG CYS A 18 6.281 0.862 -7.530 1.00 0.00 S ATOM 0 H CYS A 18 6.549 2.217 -5.002 1.00 0.00 H new ATOM 0 HA CYS A 18 9.088 3.037 -6.289 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.529 1.521 -8.083 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.477 0.636 -6.571 1.00 0.00 H new ATOM 252 N GLY A 19 5.963 3.815 -6.984 1.00 0.00 N ATOM 253 CA GLY A 19 5.141 4.804 -7.656 1.00 0.00 C ATOM 254 C GLY A 19 4.026 4.176 -8.469 1.00 0.00 C ATOM 255 O GLY A 19 3.392 4.843 -9.286 1.00 0.00 O ATOM 0 H GLY A 19 5.447 3.147 -6.411 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.711 5.478 -6.915 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.768 5.408 -8.311 1.00 0.00 H new ATOM 259 N LYS A 20 3.787 2.888 -8.246 1.00 0.00 N ATOM 260 CA LYS A 20 2.742 2.168 -8.964 1.00 0.00 C ATOM 261 C LYS A 20 1.359 2.655 -8.543 1.00 0.00 C ATOM 262 O LYS A 20 1.232 3.514 -7.671 1.00 0.00 O ATOM 263 CB LYS A 20 2.864 0.664 -8.711 1.00 0.00 C ATOM 264 CG LYS A 20 3.989 0.005 -9.490 1.00 0.00 C ATOM 265 CD LYS A 20 3.498 -0.547 -10.818 1.00 0.00 C ATOM 266 CE LYS A 20 3.037 -1.990 -10.685 1.00 0.00 C ATOM 267 NZ LYS A 20 2.355 -2.471 -11.919 1.00 0.00 N ATOM 0 H LYS A 20 4.303 2.321 -7.573 1.00 0.00 H new ATOM 0 HA LYS A 20 2.868 2.362 -10.029 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.023 0.495 -7.646 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.922 0.183 -8.973 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.783 0.730 -9.668 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.420 -0.801 -8.897 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.676 0.066 -11.187 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.297 -0.486 -11.557 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.895 -2.627 -10.473 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.358 -2.077 -9.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.056 -3.458 -11.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.521 -1.879 -12.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.011 -2.412 -12.724 1.00 0.00 H new ATOM 281 N ALA A 21 0.325 2.098 -9.166 1.00 0.00 N ATOM 282 CA ALA A 21 -1.048 2.473 -8.853 1.00 0.00 C ATOM 283 C ALA A 21 -1.942 1.243 -8.744 1.00 0.00 C ATOM 284 O ALA A 21 -1.614 0.177 -9.266 1.00 0.00 O ATOM 285 CB ALA A 21 -1.588 3.428 -9.907 1.00 0.00 C ATOM 0 H ALA A 21 0.413 1.385 -9.890 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.049 2.977 -7.887 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.614 3.700 -9.660 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.971 4.326 -9.934 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.566 2.943 -10.883 1.00 0.00 H new ATOM 291 N PHE A 22 -3.072 1.396 -8.062 1.00 0.00 N ATOM 292 CA PHE A 22 -4.013 0.297 -7.884 1.00 0.00 C ATOM 293 C PHE A 22 -5.387 0.818 -7.474 1.00 0.00 C ATOM 294 O PHE A 22 -5.498 1.836 -6.791 1.00 0.00 O ATOM 295 CB PHE A 22 -3.491 -0.682 -6.830 1.00 0.00 C ATOM 296 CG PHE A 22 -2.070 -1.110 -7.060 1.00 0.00 C ATOM 297 CD1 PHE A 22 -1.017 -0.371 -6.546 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.786 -2.252 -7.793 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.292 -0.762 -6.756 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.480 -2.648 -8.006 1.00 0.00 C ATOM 301 CZ PHE A 22 0.561 -1.902 -7.488 1.00 0.00 C ATOM 0 H PHE A 22 -3.358 2.271 -7.623 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.111 -0.223 -8.837 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.568 -0.219 -5.846 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.130 -1.565 -6.818 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.221 0.522 -5.974 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.595 -2.839 -8.202 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.103 -0.177 -6.348 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.273 -3.541 -8.577 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.583 -2.209 -7.655 1.00 0.00 H new ATOM 311 N ARG A 23 -6.431 0.112 -7.897 1.00 0.00 N ATOM 312 CA ARG A 23 -7.798 0.504 -7.577 1.00 0.00 C ATOM 313 C ARG A 23 -8.056 0.399 -6.076 1.00 0.00 C ATOM 314 O ARG A 23 -8.613 1.312 -5.465 1.00 0.00 O ATOM 315 CB ARG A 23 -8.794 -0.373 -8.338 1.00 0.00 C ATOM 316 CG ARG A 23 -9.117 0.142 -9.731 1.00 0.00 C ATOM 317 CD ARG A 23 -10.163 1.245 -9.689 1.00 0.00 C ATOM 318 NE ARG A 23 -10.370 1.855 -11.000 1.00 0.00 N ATOM 319 CZ ARG A 23 -11.193 1.361 -11.918 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.884 0.257 -11.669 1.00 0.00 N ATOM 321 NH2 ARG A 23 -11.328 1.973 -13.088 1.00 0.00 N ATOM 0 H ARG A 23 -6.356 -0.734 -8.462 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.932 1.542 -7.880 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.390 -1.382 -8.417 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.717 -0.443 -7.763 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.208 0.519 -10.201 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.478 -0.680 -10.349 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.106 0.836 -9.327 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.853 2.011 -8.978 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.855 2.707 -11.223 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.784 -0.215 -10.770 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.515 -0.120 -12.376 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.799 2.823 -13.283 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.960 1.593 -13.792 1.00 0.00 H new ATOM 335 N THR A 24 -7.647 -0.721 -5.487 1.00 0.00 N ATOM 336 CA THR A 24 -7.835 -0.946 -4.060 1.00 0.00 C ATOM 337 C THR A 24 -6.508 -1.243 -3.371 1.00 0.00 C ATOM 338 O THR A 24 -5.447 -1.175 -3.991 1.00 0.00 O ATOM 339 CB THR A 24 -8.808 -2.111 -3.798 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.194 -3.353 -4.159 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.096 -1.928 -4.587 1.00 0.00 C ATOM 0 H THR A 24 -7.183 -1.486 -5.977 1.00 0.00 H new ATOM 0 HA THR A 24 -8.258 -0.030 -3.649 1.00 0.00 H new ATOM 0 HB THR A 24 -9.050 -2.121 -2.735 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.818 -4.089 -3.988 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.768 -2.763 -4.386 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.576 -0.996 -4.289 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.868 -1.894 -5.652 1.00 0.00 H new ATOM 349 N ARG A 25 -6.575 -1.572 -2.085 1.00 0.00 N ATOM 350 CA ARG A 25 -5.378 -1.879 -1.311 1.00 0.00 C ATOM 351 C ARG A 25 -4.830 -3.254 -1.681 1.00 0.00 C ATOM 352 O ARG A 25 -3.690 -3.379 -2.127 1.00 0.00 O ATOM 353 CB ARG A 25 -5.685 -1.826 0.186 1.00 0.00 C ATOM 354 CG ARG A 25 -4.455 -1.978 1.066 1.00 0.00 C ATOM 355 CD ARG A 25 -3.424 -0.900 0.773 1.00 0.00 C ATOM 356 NE ARG A 25 -2.250 -1.016 1.635 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.428 -0.007 1.897 1.00 0.00 C ATOM 358 NH1 ARG A 25 -1.650 1.188 1.368 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.381 -0.191 2.691 1.00 0.00 N ATOM 0 H ARG A 25 -7.446 -1.633 -1.557 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.622 -1.130 -1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.170 -0.877 0.415 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.396 -2.615 0.431 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.748 -1.927 2.115 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.011 -2.961 0.906 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.116 -0.967 -0.270 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.878 0.082 0.909 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.051 -1.922 2.059 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.454 1.334 0.758 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.017 1.961 1.571 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.207 -1.109 3.101 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.250 0.585 2.891 1.00 0.00 H new ATOM 373 N SER A 26 -5.649 -4.283 -1.490 1.00 0.00 N ATOM 374 CA SER A 26 -5.245 -5.649 -1.799 1.00 0.00 C ATOM 375 C SER A 26 -4.443 -5.699 -3.096 1.00 0.00 C ATOM 376 O SER A 26 -3.398 -6.344 -3.168 1.00 0.00 O ATOM 377 CB SER A 26 -6.474 -6.554 -1.911 1.00 0.00 C ATOM 378 OG SER A 26 -6.096 -7.916 -2.019 1.00 0.00 O ATOM 0 H SER A 26 -6.597 -4.196 -1.123 1.00 0.00 H new ATOM 0 HA SER A 26 -4.612 -6.006 -0.987 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.111 -6.418 -1.037 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.063 -6.267 -2.782 1.00 0.00 H new ATOM 0 HG SER A 26 -6.899 -8.474 -2.088 1.00 0.00 H new ATOM 384 N ASN A 27 -4.942 -5.012 -4.119 1.00 0.00 N ATOM 385 CA ASN A 27 -4.273 -4.977 -5.414 1.00 0.00 C ATOM 386 C ASN A 27 -2.926 -4.266 -5.313 1.00 0.00 C ATOM 387 O ASN A 27 -1.979 -4.603 -6.024 1.00 0.00 O ATOM 388 CB ASN A 27 -5.155 -4.276 -6.449 1.00 0.00 C ATOM 389 CG ASN A 27 -4.707 -4.549 -7.872 1.00 0.00 C ATOM 390 OD1 ASN A 27 -4.057 -5.557 -8.146 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.055 -3.649 -8.784 1.00 0.00 N ATOM 0 H ASN A 27 -5.807 -4.473 -4.076 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.098 -6.005 -5.731 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.187 -4.606 -6.326 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.140 -3.201 -6.266 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.783 -3.779 -9.758 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.595 -2.828 -8.510 1.00 0.00 H new ATOM 398 N LEU A 28 -2.849 -3.282 -4.424 1.00 0.00 N ATOM 399 CA LEU A 28 -1.619 -2.523 -4.228 1.00 0.00 C ATOM 400 C LEU A 28 -0.621 -3.312 -3.386 1.00 0.00 C ATOM 401 O LEU A 28 0.488 -3.608 -3.833 1.00 0.00 O ATOM 402 CB LEU A 28 -1.924 -1.184 -3.555 1.00 0.00 C ATOM 403 CG LEU A 28 -0.814 -0.605 -2.678 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.415 -0.283 -3.515 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.304 0.637 -1.947 1.00 0.00 C ATOM 0 H LEU A 28 -3.624 -2.991 -3.828 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.176 -2.338 -5.206 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.163 -0.457 -4.331 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.818 -1.303 -2.943 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.537 -1.353 -1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.195 0.128 -2.874 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.780 -1.193 -3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.153 0.447 -4.281 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.500 1.035 -1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.610 1.390 -2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.153 0.376 -1.316 1.00 0.00 H new ATOM 417 N THR A 29 -1.023 -3.653 -2.165 1.00 0.00 N ATOM 418 CA THR A 29 -0.165 -4.408 -1.261 1.00 0.00 C ATOM 419 C THR A 29 0.416 -5.636 -1.953 1.00 0.00 C ATOM 420 O THR A 29 1.621 -5.884 -1.893 1.00 0.00 O ATOM 421 CB THR A 29 -0.931 -4.856 -0.003 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.242 -3.720 0.812 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.114 -5.856 0.802 1.00 0.00 C ATOM 0 H THR A 29 -1.938 -3.418 -1.780 1.00 0.00 H new ATOM 0 HA THR A 29 0.646 -3.743 -0.965 1.00 0.00 H new ATOM 0 HB THR A 29 -1.855 -5.339 -0.321 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.731 -4.013 1.609 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.676 -6.158 1.686 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.095 -6.732 0.189 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.825 -5.395 1.109 1.00 0.00 H new ATOM 431 N THR A 30 -0.448 -6.404 -2.610 1.00 0.00 N ATOM 432 CA THR A 30 -0.021 -7.607 -3.312 1.00 0.00 C ATOM 433 C THR A 30 1.220 -7.339 -4.157 1.00 0.00 C ATOM 434 O THR A 30 2.010 -8.246 -4.423 1.00 0.00 O ATOM 435 CB THR A 30 -1.138 -8.154 -4.220 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.147 -8.789 -3.427 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.579 -9.147 -5.228 1.00 0.00 C ATOM 0 H THR A 30 -1.448 -6.213 -2.670 1.00 0.00 H new ATOM 0 HA THR A 30 0.215 -8.351 -2.551 1.00 0.00 H new ATOM 0 HB THR A 30 -1.576 -7.317 -4.763 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.801 -8.121 -3.133 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.387 -9.520 -5.858 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.168 -8.653 -5.850 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.117 -9.981 -4.699 1.00 0.00 H new ATOM 445 N HIS A 31 1.385 -6.089 -4.577 1.00 0.00 N ATOM 446 CA HIS A 31 2.532 -5.701 -5.391 1.00 0.00 C ATOM 447 C HIS A 31 3.652 -5.141 -4.521 1.00 0.00 C ATOM 448 O HIS A 31 4.832 -5.310 -4.828 1.00 0.00 O ATOM 449 CB HIS A 31 2.115 -4.665 -6.436 1.00 0.00 C ATOM 450 CG HIS A 31 3.218 -3.730 -6.825 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.072 -3.971 -7.880 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.604 -2.546 -6.294 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.936 -2.977 -7.981 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.673 -2.099 -7.030 1.00 0.00 N ATOM 0 H HIS A 31 0.740 -5.328 -4.367 1.00 0.00 H new ATOM 0 HA HIS A 31 2.903 -6.591 -5.900 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.757 -5.182 -7.326 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.278 -4.085 -6.047 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.041 -4.789 -8.488 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.155 -2.046 -5.449 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.723 -2.896 -8.716 1.00 0.00 H new ATOM 462 N GLN A 32 3.274 -4.474 -3.435 1.00 0.00 N ATOM 463 CA GLN A 32 4.248 -3.888 -2.521 1.00 0.00 C ATOM 464 C GLN A 32 5.162 -4.961 -1.939 1.00 0.00 C ATOM 465 O GLN A 32 6.221 -4.657 -1.388 1.00 0.00 O ATOM 466 CB GLN A 32 3.535 -3.140 -1.393 1.00 0.00 C ATOM 467 CG GLN A 32 2.876 -1.846 -1.842 1.00 0.00 C ATOM 468 CD GLN A 32 2.865 -0.789 -0.755 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.907 -0.446 -0.196 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.683 -0.266 -0.450 1.00 0.00 N ATOM 0 H GLN A 32 2.301 -4.326 -3.167 1.00 0.00 H new ATOM 0 HA GLN A 32 4.859 -3.183 -3.084 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.777 -3.792 -0.958 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.254 -2.917 -0.605 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.402 -1.459 -2.715 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.852 -2.053 -2.153 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.845 -0.580 -0.939 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.613 0.450 0.273 1.00 0.00 H new ATOM 479 N VAL A 33 4.746 -6.217 -2.063 1.00 0.00 N ATOM 480 CA VAL A 33 5.528 -7.335 -1.549 1.00 0.00 C ATOM 481 C VAL A 33 6.959 -7.292 -2.072 1.00 0.00 C ATOM 482 O VAL A 33 7.887 -7.755 -1.409 1.00 0.00 O ATOM 483 CB VAL A 33 4.894 -8.686 -1.932 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.654 -9.835 -1.288 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.426 -8.717 -1.533 1.00 0.00 C ATOM 0 H VAL A 33 3.872 -6.486 -2.515 1.00 0.00 H new ATOM 0 HA VAL A 33 5.538 -7.241 -0.463 1.00 0.00 H new ATOM 0 HB VAL A 33 4.956 -8.803 -3.014 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.191 -10.781 -1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.690 -9.822 -1.628 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.627 -9.727 -0.204 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.994 -9.678 -1.811 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.339 -8.578 -0.455 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.892 -7.917 -2.047 1.00 0.00 H new ATOM 495 N ILE A 34 7.131 -6.732 -3.265 1.00 0.00 N ATOM 496 CA ILE A 34 8.450 -6.626 -3.876 1.00 0.00 C ATOM 497 C ILE A 34 9.361 -5.714 -3.062 1.00 0.00 C ATOM 498 O ILE A 34 10.586 -5.817 -3.135 1.00 0.00 O ATOM 499 CB ILE A 34 8.361 -6.091 -5.317 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.871 -4.641 -5.316 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.439 -6.967 -6.152 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.624 -4.086 -6.702 1.00 0.00 C ATOM 0 H ILE A 34 6.373 -6.345 -3.827 1.00 0.00 H new ATOM 0 HA ILE A 34 8.871 -7.631 -3.896 1.00 0.00 H new ATOM 0 HB ILE A 34 9.356 -6.119 -5.761 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.949 -4.578 -4.738 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.608 -4.017 -4.810 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.387 -6.576 -7.168 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.827 -7.985 -6.175 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.442 -6.969 -5.712 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.279 -3.055 -6.625 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.550 -4.117 -7.277 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.865 -4.686 -7.204 1.00 0.00 H new ATOM 514 N HIS A 35 8.756 -4.823 -2.284 1.00 0.00 N ATOM 515 CA HIS A 35 9.513 -3.894 -1.453 1.00 0.00 C ATOM 516 C HIS A 35 9.672 -4.437 -0.036 1.00 0.00 C ATOM 517 O HIS A 35 10.374 -3.853 0.790 1.00 0.00 O ATOM 518 CB HIS A 35 8.822 -2.531 -1.414 1.00 0.00 C ATOM 519 CG HIS A 35 8.574 -1.946 -2.771 1.00 0.00 C ATOM 520 ND1 HIS A 35 9.586 -1.502 -3.595 1.00 0.00 N ATOM 521 CD2 HIS A 35 7.420 -1.735 -3.447 1.00 0.00 C ATOM 522 CE1 HIS A 35 9.065 -1.042 -4.719 1.00 0.00 C ATOM 523 NE2 HIS A 35 7.753 -1.172 -4.654 1.00 0.00 N ATOM 0 H HIS A 35 7.743 -4.724 -2.211 1.00 0.00 H new ATOM 0 HA HIS A 35 10.504 -3.778 -1.892 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.871 -2.630 -0.891 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.434 -1.839 -0.835 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.581 -1.525 -3.372 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.423 -1.966 -3.101 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.619 -0.630 -5.550 1.00 0.00 H new ATOM 531 N THR A 36 9.014 -5.559 0.239 1.00 0.00 N ATOM 532 CA THR A 36 9.081 -6.180 1.556 1.00 0.00 C ATOM 533 C THR A 36 10.179 -7.236 1.611 1.00 0.00 C ATOM 534 O THR A 36 9.939 -8.375 2.009 1.00 0.00 O ATOM 535 CB THR A 36 7.738 -6.832 1.938 1.00 0.00 C ATOM 536 OG1 THR A 36 7.604 -8.097 1.281 1.00 0.00 O ATOM 537 CG2 THR A 36 6.572 -5.932 1.559 1.00 0.00 C ATOM 0 H THR A 36 8.429 -6.056 -0.433 1.00 0.00 H new ATOM 0 HA THR A 36 9.308 -5.387 2.268 1.00 0.00 H new ATOM 0 HB THR A 36 7.725 -6.980 3.018 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.253 -8.730 1.654 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.635 -6.414 1.838 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.661 -4.981 2.083 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.583 -5.756 0.483 1.00 0.00 H new ATOM 545 N GLY A 37 11.386 -6.849 1.209 1.00 0.00 N ATOM 546 CA GLY A 37 12.504 -7.775 1.222 1.00 0.00 C ATOM 547 C GLY A 37 12.716 -8.446 -0.121 1.00 0.00 C ATOM 548 O GLY A 37 11.756 -8.747 -0.829 1.00 0.00 O ATOM 0 H GLY A 37 11.610 -5.912 0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.411 -7.241 1.505 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.332 -8.537 1.982 1.00 0.00 H new ATOM 552 N GLU A 38 13.977 -8.679 -0.472 1.00 0.00 N ATOM 553 CA GLU A 38 14.310 -9.316 -1.740 1.00 0.00 C ATOM 554 C GLU A 38 15.232 -10.513 -1.522 1.00 0.00 C ATOM 555 O GLU A 38 14.929 -11.629 -1.943 1.00 0.00 O ATOM 556 CB GLU A 38 14.976 -8.311 -2.682 1.00 0.00 C ATOM 557 CG GLU A 38 14.714 -8.588 -4.153 1.00 0.00 C ATOM 558 CD GLU A 38 13.458 -7.907 -4.660 1.00 0.00 C ATOM 559 OE1 GLU A 38 13.097 -6.845 -4.111 1.00 0.00 O ATOM 560 OE2 GLU A 38 12.836 -8.435 -5.605 1.00 0.00 O ATOM 0 H GLU A 38 14.783 -8.436 0.103 1.00 0.00 H new ATOM 0 HA GLU A 38 13.384 -9.670 -2.193 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.620 -7.309 -2.441 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.052 -8.318 -2.506 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.568 -8.250 -4.740 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.627 -9.664 -4.306 1.00 0.00 H new ATOM 567 N LYS A 39 16.359 -10.271 -0.862 1.00 0.00 N ATOM 568 CA LYS A 39 17.327 -11.326 -0.586 1.00 0.00 C ATOM 569 C LYS A 39 16.641 -12.549 0.016 1.00 0.00 C ATOM 570 O LYS A 39 16.838 -13.673 -0.446 1.00 0.00 O ATOM 571 CB LYS A 39 18.411 -10.816 0.366 1.00 0.00 C ATOM 572 CG LYS A 39 19.698 -11.622 0.309 1.00 0.00 C ATOM 573 CD LYS A 39 20.624 -11.117 -0.784 1.00 0.00 C ATOM 574 CE LYS A 39 21.543 -10.018 -0.272 1.00 0.00 C ATOM 575 NZ LYS A 39 22.470 -9.531 -1.331 1.00 0.00 N ATOM 0 H LYS A 39 16.625 -9.352 -0.508 1.00 0.00 H new ATOM 0 HA LYS A 39 17.789 -11.617 -1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 39 18.633 -9.776 0.127 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.026 -10.834 1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.206 -11.567 1.272 1.00 0.00 H new ATOM 0 HG3 LYS A 39 19.463 -12.672 0.132 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.222 -11.944 -1.167 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.032 -10.739 -1.618 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.943 -9.186 0.096 1.00 0.00 H new ATOM 0 HE3 LYS A 39 22.121 -10.393 0.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 23.079 -8.783 -0.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 23.060 -10.319 -1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 21.919 -9.150 -2.126 1.00 0.00 H new ATOM 589 N ARG A 40 15.835 -12.321 1.048 1.00 0.00 N ATOM 590 CA ARG A 40 15.120 -13.404 1.712 1.00 0.00 C ATOM 591 C ARG A 40 13.856 -13.775 0.942 1.00 0.00 C ATOM 592 O ARG A 40 12.775 -13.885 1.519 1.00 0.00 O ATOM 593 CB ARG A 40 14.758 -13.002 3.143 1.00 0.00 C ATOM 594 CG ARG A 40 15.963 -12.849 4.056 1.00 0.00 C ATOM 595 CD ARG A 40 15.551 -12.794 5.519 1.00 0.00 C ATOM 596 NE ARG A 40 14.716 -11.632 5.809 1.00 0.00 N ATOM 597 CZ ARG A 40 14.605 -11.089 7.016 1.00 0.00 C ATOM 598 NH1 ARG A 40 15.274 -11.600 8.040 1.00 0.00 N ATOM 599 NH2 ARG A 40 13.824 -10.032 7.201 1.00 0.00 N ATOM 0 H ARG A 40 15.661 -11.396 1.442 1.00 0.00 H new ATOM 0 HA ARG A 40 15.776 -14.274 1.740 1.00 0.00 H new ATOM 0 HB2 ARG A 40 14.209 -12.061 3.119 1.00 0.00 H new ATOM 0 HB3 ARG A 40 14.087 -13.751 3.563 1.00 0.00 H new ATOM 0 HG2 ARG A 40 16.647 -13.684 3.901 1.00 0.00 H new ATOM 0 HG3 ARG A 40 16.505 -11.940 3.795 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.009 -13.704 5.777 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.442 -12.765 6.146 1.00 0.00 H new ATOM 0 HE ARG A 40 14.189 -11.214 5.042 1.00 0.00 H new ATOM 0 HH11 ARG A 40 15.876 -12.412 7.902 1.00 0.00 H new ATOM 0 HH12 ARG A 40 15.187 -11.181 8.966 1.00 0.00 H new ATOM 0 HH21 ARG A 40 13.308 -9.636 6.416 1.00 0.00 H new ATOM 0 HH22 ARG A 40 13.740 -9.616 8.129 1.00 0.00 H new ATOM 613 N SER A 41 14.001 -13.965 -0.366 1.00 0.00 N ATOM 614 CA SER A 41 12.871 -14.319 -1.217 1.00 0.00 C ATOM 615 C SER A 41 12.805 -15.828 -1.432 1.00 0.00 C ATOM 616 O SER A 41 11.781 -16.459 -1.173 1.00 0.00 O ATOM 617 CB SER A 41 12.977 -13.604 -2.565 1.00 0.00 C ATOM 618 OG SER A 41 12.330 -12.343 -2.526 1.00 0.00 O ATOM 0 H SER A 41 14.890 -13.880 -0.859 1.00 0.00 H new ATOM 0 HA SER A 41 11.957 -14.001 -0.716 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.026 -13.470 -2.827 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.530 -14.222 -3.344 1.00 0.00 H new ATOM 0 HG SER A 41 12.953 -11.666 -2.188 1.00 0.00 H new ATOM 624 N GLY A 42 13.906 -16.400 -1.910 1.00 0.00 N ATOM 625 CA GLY A 42 13.953 -17.830 -2.153 1.00 0.00 C ATOM 626 C GLY A 42 14.871 -18.192 -3.303 1.00 0.00 C ATOM 627 O GLY A 42 14.454 -18.269 -4.459 1.00 0.00 O ATOM 0 H GLY A 42 14.766 -15.899 -2.133 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.290 -18.338 -1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.947 -18.192 -2.367 1.00 0.00 H new ATOM 631 N PRO A 43 16.156 -18.421 -2.991 1.00 0.00 N ATOM 632 CA PRO A 43 17.162 -18.780 -3.994 1.00 0.00 C ATOM 633 C PRO A 43 16.947 -20.182 -4.556 1.00 0.00 C ATOM 634 O PRO A 43 16.096 -20.929 -4.075 1.00 0.00 O ATOM 635 CB PRO A 43 18.479 -18.713 -3.215 1.00 0.00 C ATOM 636 CG PRO A 43 18.092 -18.950 -1.796 1.00 0.00 C ATOM 637 CD PRO A 43 16.724 -18.348 -1.634 1.00 0.00 C ATOM 0 HA PRO A 43 17.128 -18.119 -4.860 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.184 -19.467 -3.564 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.962 -17.744 -3.337 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.079 -20.016 -1.568 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.805 -18.487 -1.114 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.122 -18.905 -0.916 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.777 -17.320 -1.275 1.00 0.00 H new ATOM 645 N SER A 44 17.725 -20.531 -5.576 1.00 0.00 N ATOM 646 CA SER A 44 17.617 -21.842 -6.205 1.00 0.00 C ATOM 647 C SER A 44 18.993 -22.374 -6.593 1.00 0.00 C ATOM 648 O SER A 44 19.709 -21.757 -7.382 1.00 0.00 O ATOM 649 CB SER A 44 16.720 -21.765 -7.442 1.00 0.00 C ATOM 650 OG SER A 44 16.159 -23.030 -7.746 1.00 0.00 O ATOM 0 H SER A 44 18.436 -19.924 -5.984 1.00 0.00 H new ATOM 0 HA SER A 44 17.172 -22.528 -5.484 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.923 -21.042 -7.272 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.299 -21.407 -8.293 1.00 0.00 H new ATOM 0 HG SER A 44 15.589 -22.953 -8.539 1.00 0.00 H new ATOM 656 N SER A 45 19.356 -23.523 -6.032 1.00 0.00 N ATOM 657 CA SER A 45 20.648 -24.137 -6.315 1.00 0.00 C ATOM 658 C SER A 45 21.043 -23.924 -7.773 1.00 0.00 C ATOM 659 O SER A 45 22.141 -23.456 -8.069 1.00 0.00 O ATOM 660 CB SER A 45 20.605 -25.633 -5.999 1.00 0.00 C ATOM 661 OG SER A 45 20.939 -25.878 -4.644 1.00 0.00 O ATOM 0 H SER A 45 18.774 -24.047 -5.379 1.00 0.00 H new ATOM 0 HA SER A 45 21.396 -23.661 -5.681 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.609 -26.023 -6.208 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.299 -26.165 -6.650 1.00 0.00 H new ATOM 0 HG SER A 45 20.903 -26.841 -4.467 1.00 0.00 H new ATOM 667 N GLY A 46 20.137 -24.273 -8.682 1.00 0.00 N ATOM 668 CA GLY A 46 20.408 -24.113 -10.099 1.00 0.00 C ATOM 669 C GLY A 46 19.413 -24.858 -10.966 1.00 0.00 C ATOM 670 O GLY A 46 18.849 -25.853 -10.513 1.00 0.00 O ATOM 0 H GLY A 46 19.221 -24.663 -8.462 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.385 -23.053 -10.353 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.414 -24.471 -10.316 1.00 0.00 H new TER 674 GLY A 46 HETATM 675 ZN ZN A 201 5.768 -0.506 -5.701 1.00 0.00 ZN