USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 315 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -71:sc= 0.356 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 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= -0.345 (180deg=-0.388) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0648 K(o=-0.065,f=-1.3) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -179:sc= -0.272 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.853 K(o=-0.85,f=-2!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 10:sc= 1.33 USER MOD Single : A 39 LYS NZ :NH3+ -162:sc= -0.933 (180deg=-1.54) USER MOD Single : A 41 SER OG : rot 180:sc=-0.00372 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 16.487 17.229 -30.609 1.00 0.00 N ATOM 2 CA GLY A 1 16.119 16.286 -29.569 1.00 0.00 C ATOM 3 C GLY A 1 14.974 16.786 -28.711 1.00 0.00 C ATOM 4 O GLY A 1 15.049 16.752 -27.482 1.00 0.00 O ATOM 0 H1 GLY A 1 17.274 16.840 -31.167 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.670 17.396 -31.231 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.781 18.127 -30.175 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.839 15.337 -30.026 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.985 16.092 -28.936 1.00 0.00 H new ATOM 8 N SER A 2 13.912 17.254 -29.358 1.00 0.00 N ATOM 9 CA SER A 2 12.748 17.769 -28.647 1.00 0.00 C ATOM 10 C SER A 2 11.698 16.678 -28.461 1.00 0.00 C ATOM 11 O SER A 2 10.729 16.599 -29.217 1.00 0.00 O ATOM 12 CB SER A 2 12.143 18.952 -29.405 1.00 0.00 C ATOM 13 OG SER A 2 10.857 19.275 -28.903 1.00 0.00 O ATOM 0 H SER A 2 13.834 17.287 -30.374 1.00 0.00 H new ATOM 0 HA SER A 2 13.074 18.106 -27.663 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.799 19.818 -29.318 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.073 18.711 -30.466 1.00 0.00 H new ATOM 0 HG SER A 2 10.221 18.574 -29.158 1.00 0.00 H new ATOM 19 N SER A 3 11.898 15.839 -27.451 1.00 0.00 N ATOM 20 CA SER A 3 10.972 14.749 -27.167 1.00 0.00 C ATOM 21 C SER A 3 9.615 15.290 -26.726 1.00 0.00 C ATOM 22 O SER A 3 8.582 14.952 -27.301 1.00 0.00 O ATOM 23 CB SER A 3 11.545 13.832 -26.084 1.00 0.00 C ATOM 24 OG SER A 3 10.651 12.774 -25.786 1.00 0.00 O ATOM 0 H SER A 3 12.694 15.893 -26.815 1.00 0.00 H new ATOM 0 HA SER A 3 10.835 14.175 -28.083 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.499 13.423 -26.417 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.743 14.410 -25.181 1.00 0.00 H new ATOM 0 HG SER A 3 11.041 12.202 -25.093 1.00 0.00 H new ATOM 30 N GLY A 4 9.628 16.134 -25.698 1.00 0.00 N ATOM 31 CA GLY A 4 8.394 16.709 -25.195 1.00 0.00 C ATOM 32 C GLY A 4 8.623 17.632 -24.014 1.00 0.00 C ATOM 33 O GLY A 4 9.707 17.647 -23.431 1.00 0.00 O ATOM 0 H GLY A 4 10.471 16.429 -25.205 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.902 17.263 -25.995 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.717 15.907 -24.900 1.00 0.00 H new ATOM 37 N SER A 5 7.600 18.404 -23.662 1.00 0.00 N ATOM 38 CA SER A 5 7.697 19.338 -22.546 1.00 0.00 C ATOM 39 C SER A 5 7.383 18.642 -21.226 1.00 0.00 C ATOM 40 O SER A 5 6.851 17.532 -21.208 1.00 0.00 O ATOM 41 CB SER A 5 6.742 20.515 -22.755 1.00 0.00 C ATOM 42 OG SER A 5 5.403 20.140 -22.479 1.00 0.00 O ATOM 0 H SER A 5 6.695 18.401 -24.133 1.00 0.00 H new ATOM 0 HA SER A 5 8.720 19.712 -22.505 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.032 21.342 -22.107 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.819 20.872 -23.782 1.00 0.00 H new ATOM 0 HG SER A 5 4.812 20.910 -22.618 1.00 0.00 H new ATOM 48 N SER A 6 7.718 19.301 -20.122 1.00 0.00 N ATOM 49 CA SER A 6 7.476 18.745 -18.796 1.00 0.00 C ATOM 50 C SER A 6 7.267 19.855 -17.771 1.00 0.00 C ATOM 51 O SER A 6 8.139 20.697 -17.564 1.00 0.00 O ATOM 52 CB SER A 6 8.648 17.858 -18.370 1.00 0.00 C ATOM 53 OG SER A 6 8.734 16.701 -19.185 1.00 0.00 O ATOM 0 H SER A 6 8.158 20.221 -20.119 1.00 0.00 H new ATOM 0 HA SER A 6 6.570 18.141 -18.843 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.578 18.423 -18.435 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.526 17.564 -17.327 1.00 0.00 H new ATOM 0 HG SER A 6 9.491 16.151 -18.894 1.00 0.00 H new ATOM 59 N GLY A 7 6.101 19.849 -17.131 1.00 0.00 N ATOM 60 CA GLY A 7 5.796 20.860 -16.135 1.00 0.00 C ATOM 61 C GLY A 7 5.427 20.259 -14.794 1.00 0.00 C ATOM 62 O GLY A 7 6.128 19.387 -14.280 1.00 0.00 O ATOM 0 H GLY A 7 5.363 19.162 -17.285 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.658 21.515 -16.011 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.973 21.480 -16.491 1.00 0.00 H new ATOM 66 N THR A 8 4.322 20.727 -14.221 1.00 0.00 N ATOM 67 CA THR A 8 3.862 20.233 -12.929 1.00 0.00 C ATOM 68 C THR A 8 2.593 19.401 -13.079 1.00 0.00 C ATOM 69 O THR A 8 1.746 19.690 -13.923 1.00 0.00 O ATOM 70 CB THR A 8 3.591 21.389 -11.949 1.00 0.00 C ATOM 71 OG1 THR A 8 2.550 22.230 -12.459 1.00 0.00 O ATOM 72 CG2 THR A 8 4.850 22.212 -11.722 1.00 0.00 C ATOM 0 H THR A 8 3.729 21.448 -14.632 1.00 0.00 H new ATOM 0 HA THR A 8 4.659 19.607 -12.528 1.00 0.00 H new ATOM 0 HB THR A 8 3.278 20.963 -10.996 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.383 22.962 -11.829 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.634 23.023 -11.026 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.631 21.575 -11.306 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.188 22.628 -12.671 1.00 0.00 H new ATOM 80 N GLY A 9 2.468 18.366 -12.253 1.00 0.00 N ATOM 81 CA GLY A 9 1.299 17.508 -12.310 1.00 0.00 C ATOM 82 C GLY A 9 1.400 16.326 -11.367 1.00 0.00 C ATOM 83 O GLY A 9 1.123 15.190 -11.751 1.00 0.00 O ATOM 0 H GLY A 9 3.156 18.107 -11.546 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.412 18.091 -12.063 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.168 17.145 -13.329 1.00 0.00 H new ATOM 87 N VAL A 10 1.801 16.593 -10.128 1.00 0.00 N ATOM 88 CA VAL A 10 1.939 15.543 -9.126 1.00 0.00 C ATOM 89 C VAL A 10 0.646 15.358 -8.341 1.00 0.00 C ATOM 90 O VAL A 10 -0.124 16.302 -8.160 1.00 0.00 O ATOM 91 CB VAL A 10 3.084 15.851 -8.143 1.00 0.00 C ATOM 92 CG1 VAL A 10 4.418 15.894 -8.873 1.00 0.00 C ATOM 93 CG2 VAL A 10 2.823 17.162 -7.416 1.00 0.00 C ATOM 0 H VAL A 10 2.036 17.528 -9.794 1.00 0.00 H new ATOM 0 HA VAL A 10 2.169 14.623 -9.663 1.00 0.00 H new ATOM 0 HB VAL A 10 3.128 15.053 -7.402 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.215 16.113 -8.162 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.606 14.929 -9.344 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.390 16.671 -9.637 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.642 17.364 -6.725 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.752 17.972 -8.141 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.889 17.090 -6.860 1.00 0.00 H new ATOM 103 N LYS A 11 0.412 14.136 -7.875 1.00 0.00 N ATOM 104 CA LYS A 11 -0.788 13.826 -7.107 1.00 0.00 C ATOM 105 C LYS A 11 -0.440 13.527 -5.652 1.00 0.00 C ATOM 106 O LYS A 11 0.630 13.006 -5.339 1.00 0.00 O ATOM 107 CB LYS A 11 -1.519 12.631 -7.723 1.00 0.00 C ATOM 108 CG LYS A 11 -2.514 13.018 -8.804 1.00 0.00 C ATOM 109 CD LYS A 11 -2.893 11.825 -9.665 1.00 0.00 C ATOM 110 CE LYS A 11 -3.751 12.243 -10.850 1.00 0.00 C ATOM 111 NZ LYS A 11 -5.068 12.787 -10.416 1.00 0.00 N ATOM 0 H LYS A 11 1.038 13.343 -8.016 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.442 14.698 -7.135 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.785 11.945 -8.145 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.043 12.091 -6.935 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.410 13.435 -8.343 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.085 13.799 -9.432 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.989 11.333 -10.024 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.434 11.097 -9.061 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.222 12.996 -11.434 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.910 11.386 -11.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.643 13.013 -11.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.563 12.079 -9.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.919 13.650 -9.855 1.00 0.00 H new ATOM 125 N PRO A 12 -1.365 13.863 -4.741 1.00 0.00 N ATOM 126 CA PRO A 12 -1.180 13.638 -3.304 1.00 0.00 C ATOM 127 C PRO A 12 -1.217 12.158 -2.940 1.00 0.00 C ATOM 128 O PRO A 12 -0.699 11.751 -1.899 1.00 0.00 O ATOM 129 CB PRO A 12 -2.365 14.373 -2.674 1.00 0.00 C ATOM 130 CG PRO A 12 -3.407 14.396 -3.738 1.00 0.00 C ATOM 131 CD PRO A 12 -2.664 14.488 -5.042 1.00 0.00 C ATOM 0 HA PRO A 12 -0.209 13.992 -2.958 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.721 13.858 -1.782 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.088 15.382 -2.370 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.022 13.497 -3.702 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.077 15.246 -3.610 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.187 13.962 -5.840 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.547 15.522 -5.365 1.00 0.00 H new ATOM 139 N TYR A 13 -1.831 11.356 -3.803 1.00 0.00 N ATOM 140 CA TYR A 13 -1.936 9.920 -3.571 1.00 0.00 C ATOM 141 C TYR A 13 -1.351 9.135 -4.740 1.00 0.00 C ATOM 142 O TYR A 13 -1.157 9.673 -5.829 1.00 0.00 O ATOM 143 CB TYR A 13 -3.398 9.524 -3.356 1.00 0.00 C ATOM 144 CG TYR A 13 -4.072 10.279 -2.233 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.927 9.875 -0.912 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.854 11.398 -2.494 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.541 10.562 0.117 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.471 12.092 -1.471 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.312 11.670 -0.167 1.00 0.00 C ATOM 150 OH TYR A 13 -5.925 12.358 0.855 1.00 0.00 O ATOM 0 H TYR A 13 -2.264 11.676 -4.670 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.365 9.679 -2.674 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.951 9.694 -4.280 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.449 8.456 -3.146 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.324 9.008 -0.685 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.981 11.731 -3.514 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.418 10.233 1.138 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.075 12.960 -1.691 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.429 13.113 0.485 1.00 0.00 H new ATOM 160 N GLY A 14 -1.072 7.856 -4.505 1.00 0.00 N ATOM 161 CA GLY A 14 -0.512 7.015 -5.546 1.00 0.00 C ATOM 162 C GLY A 14 -0.649 5.538 -5.236 1.00 0.00 C ATOM 163 O GLY A 14 -0.980 5.161 -4.111 1.00 0.00 O ATOM 0 H GLY A 14 -1.224 7.388 -3.612 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.010 7.232 -6.491 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.542 7.259 -5.678 1.00 0.00 H new ATOM 167 N CYS A 15 -0.396 4.699 -6.234 1.00 0.00 N ATOM 168 CA CYS A 15 -0.495 3.254 -6.064 1.00 0.00 C ATOM 169 C CYS A 15 0.890 2.619 -5.988 1.00 0.00 C ATOM 170 O CYS A 15 1.639 2.619 -6.966 1.00 0.00 O ATOM 171 CB CYS A 15 -1.289 2.637 -7.217 1.00 0.00 C ATOM 172 SG CYS A 15 -1.702 0.879 -6.977 1.00 0.00 S ATOM 0 H CYS A 15 -0.120 4.995 -7.170 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.017 3.058 -5.127 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.212 3.201 -7.351 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.714 2.742 -8.137 1.00 0.00 H new ATOM 177 N SER A 16 1.225 2.079 -4.821 1.00 0.00 N ATOM 178 CA SER A 16 2.521 1.444 -4.616 1.00 0.00 C ATOM 179 C SER A 16 2.498 -0.005 -5.092 1.00 0.00 C ATOM 180 O SER A 16 3.163 -0.868 -4.521 1.00 0.00 O ATOM 181 CB SER A 16 2.913 1.500 -3.138 1.00 0.00 C ATOM 182 OG SER A 16 2.170 0.563 -2.378 1.00 0.00 O ATOM 0 H SER A 16 0.616 2.069 -4.003 1.00 0.00 H new ATOM 0 HA SER A 16 3.261 1.989 -5.202 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.978 1.295 -3.033 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.742 2.504 -2.751 1.00 0.00 H new ATOM 0 HG SER A 16 2.440 0.617 -1.437 1.00 0.00 H new ATOM 188 N GLN A 17 1.726 -0.263 -6.143 1.00 0.00 N ATOM 189 CA GLN A 17 1.614 -1.608 -6.696 1.00 0.00 C ATOM 190 C GLN A 17 1.848 -1.597 -8.203 1.00 0.00 C ATOM 191 O GLN A 17 2.345 -2.570 -8.772 1.00 0.00 O ATOM 192 CB GLN A 17 0.237 -2.197 -6.386 1.00 0.00 C ATOM 193 CG GLN A 17 0.105 -2.720 -4.965 1.00 0.00 C ATOM 194 CD GLN A 17 0.514 -4.175 -4.838 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.063 -4.761 -5.772 1.00 0.00 O ATOM 196 NE2 GLN A 17 0.247 -4.766 -3.680 1.00 0.00 N ATOM 0 H GLN A 17 1.169 0.441 -6.628 1.00 0.00 H new ATOM 0 HA GLN A 17 2.380 -2.230 -6.232 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.522 -1.433 -6.555 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.033 -3.009 -7.084 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.721 -2.114 -4.300 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.928 -2.607 -4.635 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.209 -4.242 -2.933 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.498 -5.744 -3.537 1.00 0.00 H new ATOM 205 N CYS A 18 1.486 -0.492 -8.846 1.00 0.00 N ATOM 206 CA CYS A 18 1.655 -0.354 -10.287 1.00 0.00 C ATOM 207 C CYS A 18 1.761 1.116 -10.684 1.00 0.00 C ATOM 208 O CYS A 18 1.645 2.006 -9.843 1.00 0.00 O ATOM 209 CB CYS A 18 0.486 -1.010 -11.024 1.00 0.00 C ATOM 210 SG CYS A 18 -1.153 -0.553 -10.374 1.00 0.00 S ATOM 0 H CYS A 18 1.073 0.322 -8.391 1.00 0.00 H new ATOM 0 HA CYS A 18 2.581 -0.856 -10.569 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.536 -0.737 -12.078 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.598 -2.093 -10.969 1.00 0.00 H new ATOM 215 N ALA A 19 1.981 1.360 -11.972 1.00 0.00 N ATOM 216 CA ALA A 19 2.100 2.721 -12.482 1.00 0.00 C ATOM 217 C ALA A 19 0.734 3.392 -12.578 1.00 0.00 C ATOM 218 O ALA A 19 0.164 3.511 -13.663 1.00 0.00 O ATOM 219 CB ALA A 19 2.786 2.718 -13.840 1.00 0.00 C ATOM 0 H ALA A 19 2.080 0.633 -12.681 1.00 0.00 H new ATOM 0 HA ALA A 19 2.708 3.293 -11.782 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.868 3.741 -14.208 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.782 2.286 -13.743 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.200 2.125 -14.542 1.00 0.00 H new ATOM 225 N LYS A 20 0.213 3.829 -11.437 1.00 0.00 N ATOM 226 CA LYS A 20 -1.086 4.489 -11.392 1.00 0.00 C ATOM 227 C LYS A 20 -1.128 5.534 -10.281 1.00 0.00 C ATOM 228 O LYS A 20 -0.459 5.393 -9.256 1.00 0.00 O ATOM 229 CB LYS A 20 -2.198 3.459 -11.179 1.00 0.00 C ATOM 230 CG LYS A 20 -2.542 2.669 -12.430 1.00 0.00 C ATOM 231 CD LYS A 20 -3.960 2.126 -12.373 1.00 0.00 C ATOM 232 CE LYS A 20 -4.533 1.917 -13.767 1.00 0.00 C ATOM 233 NZ LYS A 20 -6.020 1.986 -13.771 1.00 0.00 N ATOM 0 H LYS A 20 0.671 3.738 -10.530 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.242 4.992 -12.346 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.895 2.766 -10.394 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.093 3.971 -10.825 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.431 3.307 -13.307 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.839 1.844 -12.545 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.967 1.181 -11.830 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.594 2.818 -11.818 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.132 2.674 -14.442 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.213 0.948 -14.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.372 1.839 -14.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.403 1.248 -13.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.325 2.920 -13.430 1.00 0.00 H new ATOM 247 N THR A 21 -1.918 6.583 -10.490 1.00 0.00 N ATOM 248 CA THR A 21 -2.046 7.650 -9.506 1.00 0.00 C ATOM 249 C THR A 21 -3.497 8.096 -9.365 1.00 0.00 C ATOM 250 O THR A 21 -4.360 7.693 -10.146 1.00 0.00 O ATOM 251 CB THR A 21 -1.182 8.868 -9.883 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.525 9.325 -11.196 1.00 0.00 O ATOM 253 CG2 THR A 21 0.298 8.518 -9.833 1.00 0.00 C ATOM 0 H THR A 21 -2.478 6.716 -11.332 1.00 0.00 H new ATOM 0 HA THR A 21 -1.698 7.247 -8.555 1.00 0.00 H new ATOM 0 HB THR A 21 -1.376 9.661 -9.161 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.961 10.091 -11.434 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.888 9.394 -10.103 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.563 8.199 -8.825 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.505 7.710 -10.535 1.00 0.00 H new ATOM 261 N PHE A 22 -3.761 8.929 -8.363 1.00 0.00 N ATOM 262 CA PHE A 22 -5.109 9.429 -8.119 1.00 0.00 C ATOM 263 C PHE A 22 -5.068 10.772 -7.396 1.00 0.00 C ATOM 264 O PHE A 22 -4.062 11.127 -6.781 1.00 0.00 O ATOM 265 CB PHE A 22 -5.910 8.417 -7.297 1.00 0.00 C ATOM 266 CG PHE A 22 -5.772 7.004 -7.787 1.00 0.00 C ATOM 267 CD1 PHE A 22 -6.450 6.580 -8.918 1.00 0.00 C ATOM 268 CD2 PHE A 22 -4.966 6.099 -7.115 1.00 0.00 C ATOM 269 CE1 PHE A 22 -6.326 5.280 -9.371 1.00 0.00 C ATOM 270 CE2 PHE A 22 -4.838 4.799 -7.564 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.519 4.388 -8.692 1.00 0.00 C ATOM 0 H PHE A 22 -3.059 9.272 -7.707 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.598 9.571 -9.083 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.585 8.466 -6.258 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.963 8.698 -7.315 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.083 7.273 -9.452 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.432 6.414 -6.230 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.859 4.962 -10.255 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.205 4.104 -7.032 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.421 3.371 -9.043 1.00 0.00 H new ATOM 281 N SER A 23 -6.168 11.513 -7.474 1.00 0.00 N ATOM 282 CA SER A 23 -6.258 12.818 -6.830 1.00 0.00 C ATOM 283 C SER A 23 -6.905 12.702 -5.453 1.00 0.00 C ATOM 284 O SER A 23 -6.438 13.301 -4.483 1.00 0.00 O ATOM 285 CB SER A 23 -7.060 13.786 -7.702 1.00 0.00 C ATOM 286 OG SER A 23 -7.195 15.048 -7.072 1.00 0.00 O ATOM 0 H SER A 23 -7.010 11.232 -7.977 1.00 0.00 H new ATOM 0 HA SER A 23 -5.246 13.204 -6.705 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.565 13.908 -8.665 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.047 13.368 -7.902 1.00 0.00 H new ATOM 0 HG SER A 23 -7.710 15.649 -7.650 1.00 0.00 H new ATOM 292 N LEU A 24 -7.981 11.928 -5.376 1.00 0.00 N ATOM 293 CA LEU A 24 -8.693 11.731 -4.118 1.00 0.00 C ATOM 294 C LEU A 24 -8.209 10.470 -3.409 1.00 0.00 C ATOM 295 O LEU A 24 -7.477 9.664 -3.983 1.00 0.00 O ATOM 296 CB LEU A 24 -10.199 11.642 -4.371 1.00 0.00 C ATOM 297 CG LEU A 24 -10.834 12.841 -5.075 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.300 12.569 -5.376 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.685 14.097 -4.229 1.00 0.00 C ATOM 0 H LEU A 24 -8.380 11.426 -6.169 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.488 12.587 -3.475 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.395 10.751 -4.967 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.700 11.501 -3.413 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.314 13.000 -6.020 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.735 13.434 -5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.383 11.695 -6.022 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.834 12.383 -4.444 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.143 14.940 -4.746 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.178 13.949 -3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.627 14.302 -4.066 1.00 0.00 H new ATOM 311 N LYS A 25 -8.625 10.305 -2.158 1.00 0.00 N ATOM 312 CA LYS A 25 -8.237 9.141 -1.370 1.00 0.00 C ATOM 313 C LYS A 25 -9.166 7.963 -1.647 1.00 0.00 C ATOM 314 O LYS A 25 -8.714 6.829 -1.809 1.00 0.00 O ATOM 315 CB LYS A 25 -8.257 9.479 0.122 1.00 0.00 C ATOM 316 CG LYS A 25 -8.198 8.259 1.024 1.00 0.00 C ATOM 317 CD LYS A 25 -7.889 8.642 2.461 1.00 0.00 C ATOM 318 CE LYS A 25 -7.471 7.432 3.283 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.031 7.817 4.653 1.00 0.00 N ATOM 0 H LYS A 25 -9.231 10.963 -1.668 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.224 8.859 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.413 10.130 0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.163 10.042 0.346 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.150 7.730 0.984 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.436 7.571 0.658 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.093 9.387 2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.767 9.104 2.912 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.306 6.734 3.352 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.660 6.910 2.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.754 6.965 5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.218 8.463 4.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.812 8.292 5.148 1.00 0.00 H new ATOM 333 N SER A 26 -10.465 8.239 -1.702 1.00 0.00 N ATOM 334 CA SER A 26 -11.457 7.201 -1.958 1.00 0.00 C ATOM 335 C SER A 26 -11.109 6.416 -3.218 1.00 0.00 C ATOM 336 O SER A 26 -11.218 5.190 -3.248 1.00 0.00 O ATOM 337 CB SER A 26 -12.849 7.820 -2.097 1.00 0.00 C ATOM 338 OG SER A 26 -13.861 6.848 -1.902 1.00 0.00 O ATOM 0 H SER A 26 -10.855 9.173 -1.573 1.00 0.00 H new ATOM 0 HA SER A 26 -11.455 6.514 -1.111 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.967 8.624 -1.370 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.955 8.266 -3.086 1.00 0.00 H new ATOM 0 HG SER A 26 -14.741 7.269 -1.994 1.00 0.00 H new ATOM 344 N GLN A 27 -10.690 7.131 -4.257 1.00 0.00 N ATOM 345 CA GLN A 27 -10.327 6.502 -5.521 1.00 0.00 C ATOM 346 C GLN A 27 -9.262 5.430 -5.309 1.00 0.00 C ATOM 347 O GLN A 27 -9.388 4.308 -5.802 1.00 0.00 O ATOM 348 CB GLN A 27 -9.820 7.552 -6.511 1.00 0.00 C ATOM 349 CG GLN A 27 -10.879 8.563 -6.920 1.00 0.00 C ATOM 350 CD GLN A 27 -12.196 7.911 -7.291 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.227 6.782 -7.780 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.294 8.621 -7.060 1.00 0.00 N ATOM 0 H GLN A 27 -10.594 8.146 -4.248 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.219 6.027 -5.931 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.977 8.081 -6.067 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.447 7.048 -7.403 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.043 9.263 -6.101 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.514 9.143 -7.767 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.222 9.553 -6.653 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.209 8.234 -7.290 1.00 0.00 H new ATOM 361 N LEU A 28 -8.214 5.782 -4.573 1.00 0.00 N ATOM 362 CA LEU A 28 -7.126 4.851 -4.296 1.00 0.00 C ATOM 363 C LEU A 28 -7.635 3.629 -3.537 1.00 0.00 C ATOM 364 O LEU A 28 -7.278 2.495 -3.857 1.00 0.00 O ATOM 365 CB LEU A 28 -6.027 5.544 -3.489 1.00 0.00 C ATOM 366 CG LEU A 28 -4.948 4.634 -2.903 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.113 4.013 -4.012 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.064 5.408 -1.937 1.00 0.00 C ATOM 0 H LEU A 28 -8.095 6.706 -4.157 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.714 4.519 -5.249 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.543 6.281 -4.130 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.495 6.092 -2.671 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.437 3.831 -2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.350 3.368 -3.576 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.756 3.423 -4.665 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.633 4.802 -4.592 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.302 4.744 -1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.583 6.232 -2.464 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.673 5.803 -1.124 1.00 0.00 H new ATOM 380 N ILE A 29 -8.473 3.869 -2.534 1.00 0.00 N ATOM 381 CA ILE A 29 -9.034 2.788 -1.733 1.00 0.00 C ATOM 382 C ILE A 29 -9.718 1.748 -2.614 1.00 0.00 C ATOM 383 O ILE A 29 -9.509 0.546 -2.451 1.00 0.00 O ATOM 384 CB ILE A 29 -10.048 3.319 -0.703 1.00 0.00 C ATOM 385 CG1 ILE A 29 -9.352 4.238 0.303 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.730 2.162 0.013 1.00 0.00 C ATOM 387 CD1 ILE A 29 -10.306 4.918 1.260 1.00 0.00 C ATOM 0 H ILE A 29 -8.778 4.802 -2.257 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.202 2.322 -1.205 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.809 3.896 -1.228 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.629 3.656 0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.791 4.999 -0.240 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.444 2.553 0.738 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.254 1.542 -0.714 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.981 1.561 0.529 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.744 5.554 1.944 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.013 5.527 0.697 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.849 4.164 1.829 1.00 0.00 H new ATOM 399 N VAL A 30 -10.535 2.220 -3.550 1.00 0.00 N ATOM 400 CA VAL A 30 -11.249 1.332 -4.460 1.00 0.00 C ATOM 401 C VAL A 30 -10.280 0.578 -5.365 1.00 0.00 C ATOM 402 O VAL A 30 -10.320 -0.650 -5.449 1.00 0.00 O ATOM 403 CB VAL A 30 -12.250 2.110 -5.335 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.947 1.175 -6.310 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.263 2.839 -4.464 1.00 0.00 C ATOM 0 H VAL A 30 -10.719 3.212 -3.698 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.795 0.619 -3.842 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.700 2.853 -5.913 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.650 1.743 -6.919 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.206 0.704 -6.955 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.486 0.407 -5.755 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.963 3.384 -5.098 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.809 2.116 -3.858 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.744 3.540 -3.811 1.00 0.00 H new ATOM 415 N HIS A 31 -9.409 1.322 -6.040 1.00 0.00 N ATOM 416 CA HIS A 31 -8.428 0.723 -6.938 1.00 0.00 C ATOM 417 C HIS A 31 -7.651 -0.385 -6.234 1.00 0.00 C ATOM 418 O HIS A 31 -7.598 -1.518 -6.712 1.00 0.00 O ATOM 419 CB HIS A 31 -7.462 1.789 -7.455 1.00 0.00 C ATOM 420 CG HIS A 31 -6.355 1.236 -8.299 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.553 0.742 -9.571 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.032 1.102 -8.046 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.400 0.326 -10.064 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.460 0.534 -9.159 1.00 0.00 N ATOM 0 H HIS A 31 -9.363 2.339 -5.982 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.963 0.287 -7.782 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.020 2.522 -8.037 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.030 2.319 -6.606 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.450 0.704 -10.056 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.521 1.388 -7.139 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.251 -0.110 -11.041 1.00 0.00 H new ATOM 432 N GLN A 32 -7.051 -0.050 -5.096 1.00 0.00 N ATOM 433 CA GLN A 32 -6.277 -1.017 -4.328 1.00 0.00 C ATOM 434 C GLN A 32 -6.963 -2.379 -4.317 1.00 0.00 C ATOM 435 O GLN A 32 -6.315 -3.413 -4.477 1.00 0.00 O ATOM 436 CB GLN A 32 -6.079 -0.521 -2.894 1.00 0.00 C ATOM 437 CG GLN A 32 -4.904 0.430 -2.736 1.00 0.00 C ATOM 438 CD GLN A 32 -4.352 0.446 -1.325 1.00 0.00 C ATOM 439 OE1 GLN A 32 -4.999 0.932 -0.397 1.00 0.00 O ATOM 440 NE2 GLN A 32 -3.148 -0.088 -1.154 1.00 0.00 N ATOM 0 H GLN A 32 -7.086 0.883 -4.686 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.303 -1.125 -4.805 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.988 -0.020 -2.563 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.932 -1.379 -2.239 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.113 0.142 -3.428 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.217 1.437 -3.011 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.646 -0.480 -1.951 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.725 -0.106 -0.226 1.00 0.00 H new ATOM 449 N ARG A 33 -8.279 -2.372 -4.127 1.00 0.00 N ATOM 450 CA ARG A 33 -9.053 -3.607 -4.093 1.00 0.00 C ATOM 451 C ARG A 33 -8.872 -4.396 -5.387 1.00 0.00 C ATOM 452 O ARG A 33 -8.637 -5.604 -5.360 1.00 0.00 O ATOM 453 CB ARG A 33 -10.535 -3.298 -3.874 1.00 0.00 C ATOM 454 CG ARG A 33 -10.828 -2.638 -2.537 1.00 0.00 C ATOM 455 CD ARG A 33 -12.284 -2.815 -2.135 1.00 0.00 C ATOM 456 NE ARG A 33 -12.559 -2.258 -0.814 1.00 0.00 N ATOM 457 CZ ARG A 33 -13.768 -1.881 -0.412 1.00 0.00 C ATOM 458 NH1 ARG A 33 -14.808 -2.001 -1.225 1.00 0.00 N ATOM 459 NH2 ARG A 33 -13.938 -1.383 0.806 1.00 0.00 N ATOM 0 H ARG A 33 -8.831 -1.525 -3.994 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.689 -4.213 -3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.884 -2.647 -4.675 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.105 -4.224 -3.945 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.183 -3.066 -1.770 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.592 -1.575 -2.595 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.925 -2.332 -2.873 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.535 -3.876 -2.141 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.780 -2.152 -0.164 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.681 -2.384 -2.162 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.735 -1.711 -0.914 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.140 -1.289 1.435 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -14.866 -1.094 1.114 1.00 0.00 H new ATOM 473 N SER A 34 -8.986 -3.705 -6.517 1.00 0.00 N ATOM 474 CA SER A 34 -8.839 -4.343 -7.820 1.00 0.00 C ATOM 475 C SER A 34 -7.735 -5.395 -7.789 1.00 0.00 C ATOM 476 O SER A 34 -7.908 -6.508 -8.288 1.00 0.00 O ATOM 477 CB SER A 34 -8.532 -3.295 -8.892 1.00 0.00 C ATOM 478 OG SER A 34 -8.423 -3.892 -10.172 1.00 0.00 O ATOM 0 H SER A 34 -9.180 -2.704 -6.556 1.00 0.00 H new ATOM 0 HA SER A 34 -9.780 -4.837 -8.064 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.320 -2.542 -8.905 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.603 -2.781 -8.647 1.00 0.00 H new ATOM 0 HG SER A 34 -8.228 -3.201 -10.840 1.00 0.00 H new ATOM 484 N HIS A 35 -6.599 -5.035 -7.200 1.00 0.00 N ATOM 485 CA HIS A 35 -5.466 -5.948 -7.103 1.00 0.00 C ATOM 486 C HIS A 35 -5.872 -7.248 -6.416 1.00 0.00 C ATOM 487 O HIS A 35 -5.725 -8.333 -6.979 1.00 0.00 O ATOM 488 CB HIS A 35 -4.318 -5.289 -6.337 1.00 0.00 C ATOM 489 CG HIS A 35 -3.670 -4.162 -7.081 1.00 0.00 C ATOM 490 ND1 HIS A 35 -2.688 -4.353 -8.030 1.00 0.00 N ATOM 491 CD2 HIS A 35 -3.869 -2.825 -7.012 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.311 -3.183 -8.512 1.00 0.00 C ATOM 493 NE2 HIS A 35 -3.013 -2.239 -7.911 1.00 0.00 N ATOM 0 H HIS A 35 -6.439 -4.118 -6.783 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.132 -6.182 -8.114 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.695 -4.916 -5.385 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.565 -6.043 -6.108 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.312 -5.257 -8.315 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.571 -2.314 -6.369 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.557 -3.025 -9.269 1.00 0.00 H new ATOM 501 N THR A 36 -6.384 -7.131 -5.195 1.00 0.00 N ATOM 502 CA THR A 36 -6.809 -8.296 -4.430 1.00 0.00 C ATOM 503 C THR A 36 -7.943 -9.033 -5.134 1.00 0.00 C ATOM 504 O THR A 36 -9.003 -8.462 -5.388 1.00 0.00 O ATOM 505 CB THR A 36 -7.271 -7.901 -3.014 1.00 0.00 C ATOM 506 OG1 THR A 36 -8.274 -6.883 -3.092 1.00 0.00 O ATOM 507 CG2 THR A 36 -6.099 -7.403 -2.182 1.00 0.00 C ATOM 0 H THR A 36 -6.514 -6.241 -4.715 1.00 0.00 H new ATOM 0 HA THR A 36 -5.944 -8.955 -4.352 1.00 0.00 H new ATOM 0 HB THR A 36 -7.689 -8.785 -2.532 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.557 -6.773 -4.024 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.449 -7.130 -1.187 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.350 -8.191 -2.100 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.656 -6.531 -2.663 1.00 0.00 H new ATOM 515 N GLY A 37 -7.712 -10.304 -5.448 1.00 0.00 N ATOM 516 CA GLY A 37 -8.724 -11.098 -6.120 1.00 0.00 C ATOM 517 C GLY A 37 -8.405 -12.579 -6.103 1.00 0.00 C ATOM 518 O GLY A 37 -7.351 -12.989 -5.617 1.00 0.00 O ATOM 0 H GLY A 37 -6.842 -10.798 -5.249 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.689 -10.932 -5.641 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.819 -10.762 -7.153 1.00 0.00 H new ATOM 522 N VAL A 38 -9.319 -13.386 -6.633 1.00 0.00 N ATOM 523 CA VAL A 38 -9.131 -14.831 -6.676 1.00 0.00 C ATOM 524 C VAL A 38 -8.727 -15.291 -8.072 1.00 0.00 C ATOM 525 O VAL A 38 -7.992 -16.267 -8.229 1.00 0.00 O ATOM 526 CB VAL A 38 -10.410 -15.577 -6.252 1.00 0.00 C ATOM 527 CG1 VAL A 38 -10.591 -15.510 -4.743 1.00 0.00 C ATOM 528 CG2 VAL A 38 -11.623 -15.005 -6.969 1.00 0.00 C ATOM 0 H VAL A 38 -10.197 -13.063 -7.039 1.00 0.00 H new ATOM 0 HA VAL A 38 -8.332 -15.067 -5.973 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.310 -16.625 -6.536 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -11.500 -16.042 -4.462 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.734 -15.971 -4.253 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -10.670 -14.468 -4.432 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -12.518 -15.544 -6.657 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -11.730 -13.950 -6.718 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -11.492 -15.111 -8.046 1.00 0.00 H new ATOM 538 N LYS A 39 -9.211 -14.582 -9.086 1.00 0.00 N ATOM 539 CA LYS A 39 -8.900 -14.915 -10.471 1.00 0.00 C ATOM 540 C LYS A 39 -7.897 -13.926 -11.057 1.00 0.00 C ATOM 541 O LYS A 39 -7.908 -12.735 -10.743 1.00 0.00 O ATOM 542 CB LYS A 39 -10.177 -14.923 -11.315 1.00 0.00 C ATOM 543 CG LYS A 39 -10.902 -16.257 -11.309 1.00 0.00 C ATOM 544 CD LYS A 39 -11.768 -16.416 -10.070 1.00 0.00 C ATOM 545 CE LYS A 39 -13.174 -15.886 -10.302 1.00 0.00 C ATOM 546 NZ LYS A 39 -13.189 -14.407 -10.470 1.00 0.00 N ATOM 0 H LYS A 39 -9.821 -13.772 -8.974 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.455 -15.910 -10.487 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -10.852 -14.151 -10.945 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -9.925 -14.661 -12.343 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -11.523 -16.338 -12.201 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -10.175 -17.068 -11.352 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -11.816 -17.469 -9.791 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -11.311 -15.885 -9.235 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -13.597 -16.356 -11.189 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -13.810 -16.162 -9.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -14.155 -14.050 -10.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -12.549 -13.972 -9.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -12.874 -14.164 -11.431 1.00 0.00 H new ATOM 560 N PRO A 40 -7.010 -14.427 -11.929 1.00 0.00 N ATOM 561 CA PRO A 40 -5.986 -13.603 -12.578 1.00 0.00 C ATOM 562 C PRO A 40 -6.580 -12.631 -13.591 1.00 0.00 C ATOM 563 O PRO A 40 -5.856 -11.875 -14.239 1.00 0.00 O ATOM 564 CB PRO A 40 -5.097 -14.632 -13.282 1.00 0.00 C ATOM 565 CG PRO A 40 -5.985 -15.806 -13.511 1.00 0.00 C ATOM 566 CD PRO A 40 -6.940 -15.836 -12.349 1.00 0.00 C ATOM 0 HA PRO A 40 -5.453 -12.977 -11.863 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.707 -14.241 -14.222 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.238 -14.900 -12.667 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.522 -15.711 -14.455 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.407 -16.728 -13.565 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.918 -16.217 -12.642 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.576 -16.477 -11.546 1.00 0.00 H new ATOM 574 N SER A 41 -7.903 -12.655 -13.722 1.00 0.00 N ATOM 575 CA SER A 41 -8.594 -11.777 -14.659 1.00 0.00 C ATOM 576 C SER A 41 -9.946 -11.342 -14.100 1.00 0.00 C ATOM 577 O SER A 41 -10.793 -12.174 -13.776 1.00 0.00 O ATOM 578 CB SER A 41 -8.788 -12.482 -16.003 1.00 0.00 C ATOM 579 OG SER A 41 -7.559 -12.985 -16.497 1.00 0.00 O ATOM 0 H SER A 41 -8.517 -13.273 -13.191 1.00 0.00 H new ATOM 0 HA SER A 41 -7.979 -10.889 -14.808 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.500 -13.300 -15.889 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.216 -11.786 -16.724 1.00 0.00 H new ATOM 0 HG SER A 41 -7.710 -13.432 -17.356 1.00 0.00 H new ATOM 585 N GLY A 42 -10.140 -10.031 -13.990 1.00 0.00 N ATOM 586 CA GLY A 42 -11.389 -9.508 -13.470 1.00 0.00 C ATOM 587 C GLY A 42 -12.449 -9.362 -14.545 1.00 0.00 C ATOM 588 O GLY A 42 -12.264 -9.777 -15.689 1.00 0.00 O ATOM 0 H GLY A 42 -9.454 -9.323 -14.252 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.759 -10.170 -12.687 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.209 -8.537 -13.008 1.00 0.00 H new ATOM 592 N PRO A 43 -13.590 -8.761 -14.178 1.00 0.00 N ATOM 593 CA PRO A 43 -14.706 -8.550 -15.104 1.00 0.00 C ATOM 594 C PRO A 43 -14.386 -7.507 -16.170 1.00 0.00 C ATOM 595 O PRO A 43 -15.220 -7.198 -17.021 1.00 0.00 O ATOM 596 CB PRO A 43 -15.834 -8.055 -14.195 1.00 0.00 C ATOM 597 CG PRO A 43 -15.138 -7.443 -13.028 1.00 0.00 C ATOM 598 CD PRO A 43 -13.879 -8.242 -12.831 1.00 0.00 C ATOM 0 HA PRO A 43 -14.952 -9.456 -15.657 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -16.464 -7.327 -14.706 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -16.481 -8.875 -13.885 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -14.909 -6.394 -13.216 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -15.765 -7.477 -12.137 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.064 -7.622 -12.456 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -14.023 -9.048 -12.112 1.00 0.00 H new ATOM 606 N SER A 44 -13.172 -6.968 -16.117 1.00 0.00 N ATOM 607 CA SER A 44 -12.742 -5.957 -17.077 1.00 0.00 C ATOM 608 C SER A 44 -11.225 -5.795 -17.052 1.00 0.00 C ATOM 609 O SER A 44 -10.592 -5.929 -16.005 1.00 0.00 O ATOM 610 CB SER A 44 -13.414 -4.617 -16.773 1.00 0.00 C ATOM 611 OG SER A 44 -13.311 -3.733 -17.876 1.00 0.00 O ATOM 0 H SER A 44 -12.469 -7.214 -15.420 1.00 0.00 H new ATOM 0 HA SER A 44 -13.039 -6.287 -18.073 1.00 0.00 H new ATOM 0 HB2 SER A 44 -14.464 -4.780 -16.530 1.00 0.00 H new ATOM 0 HB3 SER A 44 -12.951 -4.165 -15.896 1.00 0.00 H new ATOM 0 HG SER A 44 -13.750 -2.884 -17.657 1.00 0.00 H new ATOM 617 N SER A 45 -10.649 -5.507 -18.215 1.00 0.00 N ATOM 618 CA SER A 45 -9.206 -5.330 -18.329 1.00 0.00 C ATOM 619 C SER A 45 -8.774 -3.990 -17.742 1.00 0.00 C ATOM 620 O SER A 45 -7.913 -3.932 -16.865 1.00 0.00 O ATOM 621 CB SER A 45 -8.774 -5.420 -19.794 1.00 0.00 C ATOM 622 OG SER A 45 -8.865 -6.751 -20.272 1.00 0.00 O ATOM 0 H SER A 45 -11.159 -5.391 -19.091 1.00 0.00 H new ATOM 0 HA SER A 45 -8.722 -6.127 -17.765 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.401 -4.768 -20.402 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.749 -5.063 -19.897 1.00 0.00 H new ATOM 0 HG SER A 45 -8.585 -6.781 -21.211 1.00 0.00 H new ATOM 628 N GLY A 46 -9.380 -2.913 -18.233 1.00 0.00 N ATOM 629 CA GLY A 46 -9.046 -1.587 -17.746 1.00 0.00 C ATOM 630 C GLY A 46 -7.566 -1.281 -17.867 1.00 0.00 C ATOM 631 O GLY A 46 -6.925 -1.782 -18.789 1.00 0.00 O ATOM 0 H GLY A 46 -10.096 -2.935 -18.959 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -9.614 -0.844 -18.305 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.348 -1.500 -16.702 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.693 -0.375 -8.658 1.00 0.00 ZN