USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 314 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 41:sc= 1.05 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 12 HIS : no HD1:sc= -1.48! C(o=-1.5!,f=-4!) 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.113 K(o=-0.11,f=-1.8!) 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -134:sc= -0.154 (180deg=-0.936) USER MOD Single : A 41 SER OG : rot -109:sc= 0.266 USER MOD Single : A 44 SER OG : rot 41:sc= 0.468 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.422 -29.778 -13.708 1.00 0.00 N ATOM 2 CA GLY A 1 -1.921 -29.921 -12.352 1.00 0.00 C ATOM 3 C GLY A 1 -2.437 -28.613 -11.784 1.00 0.00 C ATOM 4 O GLY A 1 -1.812 -27.566 -11.952 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.081 -30.699 -14.051 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.187 -29.440 -14.326 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.640 -29.093 -13.720 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.722 -30.661 -12.339 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.124 -30.302 -11.713 1.00 0.00 H new ATOM 8 N SER A 2 -3.581 -28.673 -11.110 1.00 0.00 N ATOM 9 CA SER A 2 -4.183 -27.483 -10.520 1.00 0.00 C ATOM 10 C SER A 2 -4.157 -27.560 -8.996 1.00 0.00 C ATOM 11 O SER A 2 -5.051 -28.138 -8.378 1.00 0.00 O ATOM 12 CB SER A 2 -5.623 -27.318 -11.009 1.00 0.00 C ATOM 13 OG SER A 2 -6.427 -28.413 -10.606 1.00 0.00 O ATOM 0 H SER A 2 -4.109 -29.532 -10.959 1.00 0.00 H new ATOM 0 HA SER A 2 -3.599 -26.617 -10.833 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.040 -26.392 -10.614 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.634 -27.235 -12.096 1.00 0.00 H new ATOM 0 HG SER A 2 -6.196 -28.668 -9.688 1.00 0.00 H new ATOM 19 N SER A 3 -3.126 -26.974 -8.397 1.00 0.00 N ATOM 20 CA SER A 3 -2.980 -26.979 -6.946 1.00 0.00 C ATOM 21 C SER A 3 -3.218 -25.585 -6.372 1.00 0.00 C ATOM 22 O SER A 3 -3.107 -24.583 -7.077 1.00 0.00 O ATOM 23 CB SER A 3 -1.587 -27.474 -6.554 1.00 0.00 C ATOM 24 OG SER A 3 -1.481 -28.878 -6.712 1.00 0.00 O ATOM 0 H SER A 3 -2.379 -26.489 -8.894 1.00 0.00 H new ATOM 0 HA SER A 3 -3.727 -27.656 -6.532 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.835 -26.978 -7.168 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.380 -27.205 -5.518 1.00 0.00 H new ATOM 0 HG SER A 3 -0.581 -29.169 -6.457 1.00 0.00 H new ATOM 30 N GLY A 4 -3.545 -25.531 -5.084 1.00 0.00 N ATOM 31 CA GLY A 4 -3.794 -24.257 -4.435 1.00 0.00 C ATOM 32 C GLY A 4 -2.534 -23.649 -3.850 1.00 0.00 C ATOM 33 O GLY A 4 -2.342 -23.653 -2.635 1.00 0.00 O ATOM 0 H GLY A 4 -3.642 -26.346 -4.479 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.227 -23.564 -5.156 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.530 -24.394 -3.642 1.00 0.00 H new ATOM 37 N SER A 5 -1.674 -23.126 -4.718 1.00 0.00 N ATOM 38 CA SER A 5 -0.423 -22.516 -4.281 1.00 0.00 C ATOM 39 C SER A 5 -0.418 -21.018 -4.572 1.00 0.00 C ATOM 40 O SER A 5 0.098 -20.576 -5.598 1.00 0.00 O ATOM 41 CB SER A 5 0.765 -23.186 -4.973 1.00 0.00 C ATOM 42 OG SER A 5 1.982 -22.865 -4.323 1.00 0.00 O ATOM 0 H SER A 5 -1.820 -23.112 -5.727 1.00 0.00 H new ATOM 0 HA SER A 5 -0.334 -22.659 -3.204 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.625 -24.267 -4.976 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.810 -22.867 -6.014 1.00 0.00 H new ATOM 0 HG SER A 5 2.725 -23.307 -4.784 1.00 0.00 H new ATOM 48 N SER A 6 -0.996 -20.243 -3.661 1.00 0.00 N ATOM 49 CA SER A 6 -1.062 -18.795 -3.820 1.00 0.00 C ATOM 50 C SER A 6 -1.261 -18.108 -2.472 1.00 0.00 C ATOM 51 O SER A 6 -1.770 -18.708 -1.526 1.00 0.00 O ATOM 52 CB SER A 6 -2.200 -18.417 -4.771 1.00 0.00 C ATOM 53 OG SER A 6 -3.433 -18.963 -4.334 1.00 0.00 O ATOM 0 H SER A 6 -1.426 -20.593 -2.805 1.00 0.00 H new ATOM 0 HA SER A 6 -0.116 -18.457 -4.243 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.281 -17.332 -4.833 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.974 -18.778 -5.775 1.00 0.00 H new ATOM 0 HG SER A 6 -4.144 -18.706 -4.957 1.00 0.00 H new ATOM 59 N GLY A 7 -0.856 -16.844 -2.393 1.00 0.00 N ATOM 60 CA GLY A 7 -0.997 -16.096 -1.158 1.00 0.00 C ATOM 61 C GLY A 7 -2.365 -15.459 -1.019 1.00 0.00 C ATOM 62 O GLY A 7 -2.649 -14.434 -1.640 1.00 0.00 O ATOM 0 H GLY A 7 -0.433 -16.325 -3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.822 -16.761 -0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.233 -15.320 -1.117 1.00 0.00 H new ATOM 66 N THR A 8 -3.219 -16.069 -0.202 1.00 0.00 N ATOM 67 CA THR A 8 -4.567 -15.558 0.014 1.00 0.00 C ATOM 68 C THR A 8 -4.763 -15.121 1.462 1.00 0.00 C ATOM 69 O THR A 8 -4.111 -15.635 2.369 1.00 0.00 O ATOM 70 CB THR A 8 -5.632 -16.613 -0.341 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.400 -17.813 0.405 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.611 -16.922 -1.830 1.00 0.00 C ATOM 0 H THR A 8 -3.001 -16.917 0.321 1.00 0.00 H new ATOM 0 HA THR A 8 -4.688 -14.696 -0.643 1.00 0.00 H new ATOM 0 HB THR A 8 -6.612 -16.210 -0.084 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.082 -18.478 0.175 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.371 -17.669 -2.057 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.817 -16.012 -2.393 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.630 -17.307 -2.108 1.00 0.00 H new ATOM 80 N GLY A 9 -5.667 -14.169 1.670 1.00 0.00 N ATOM 81 CA GLY A 9 -5.933 -13.679 3.010 1.00 0.00 C ATOM 82 C GLY A 9 -5.619 -12.204 3.162 1.00 0.00 C ATOM 83 O GLY A 9 -5.023 -11.789 4.155 1.00 0.00 O ATOM 0 H GLY A 9 -6.220 -13.728 0.935 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.981 -13.851 3.255 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.341 -14.249 3.726 1.00 0.00 H new ATOM 87 N GLU A 10 -6.020 -11.411 2.174 1.00 0.00 N ATOM 88 CA GLU A 10 -5.775 -9.973 2.202 1.00 0.00 C ATOM 89 C GLU A 10 -7.067 -9.196 1.963 1.00 0.00 C ATOM 90 O GLU A 10 -7.347 -8.766 0.844 1.00 0.00 O ATOM 91 CB GLU A 10 -4.735 -9.590 1.147 1.00 0.00 C ATOM 92 CG GLU A 10 -3.300 -9.759 1.618 1.00 0.00 C ATOM 93 CD GLU A 10 -2.331 -8.868 0.866 1.00 0.00 C ATOM 94 OE1 GLU A 10 -2.645 -8.482 -0.279 1.00 0.00 O ATOM 95 OE2 GLU A 10 -1.257 -8.558 1.423 1.00 0.00 O ATOM 0 H GLU A 10 -6.515 -11.739 1.345 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.393 -9.715 3.190 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.891 -10.200 0.257 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.892 -8.552 0.854 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.242 -9.535 2.683 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.001 -10.800 1.495 1.00 0.00 H new ATOM 102 N ARG A 11 -7.850 -9.022 3.023 1.00 0.00 N ATOM 103 CA ARG A 11 -9.112 -8.299 2.929 1.00 0.00 C ATOM 104 C ARG A 11 -9.044 -6.984 3.700 1.00 0.00 C ATOM 105 O ARG A 11 -9.969 -6.633 4.433 1.00 0.00 O ATOM 106 CB ARG A 11 -10.258 -9.159 3.467 1.00 0.00 C ATOM 107 CG ARG A 11 -10.476 -10.443 2.683 1.00 0.00 C ATOM 108 CD ARG A 11 -11.691 -11.204 3.189 1.00 0.00 C ATOM 109 NE ARG A 11 -12.939 -10.515 2.874 1.00 0.00 N ATOM 110 CZ ARG A 11 -14.117 -11.124 2.801 1.00 0.00 C ATOM 111 NH1 ARG A 11 -14.207 -12.429 3.020 1.00 0.00 N ATOM 112 NH2 ARG A 11 -15.209 -10.428 2.509 1.00 0.00 N ATOM 0 H ARG A 11 -7.632 -9.372 3.956 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.296 -8.075 1.878 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.055 -9.409 4.508 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.178 -8.574 3.453 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.606 -10.208 1.627 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.591 -11.074 2.762 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.705 -12.200 2.746 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.612 -11.336 4.268 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.904 -9.510 2.700 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.370 -12.967 3.245 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.113 -12.894 2.963 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.144 -9.424 2.340 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.113 -10.897 2.453 1.00 0.00 H new ATOM 126 N HIS A 12 -7.942 -6.260 3.529 1.00 0.00 N ATOM 127 CA HIS A 12 -7.753 -4.984 4.209 1.00 0.00 C ATOM 128 C HIS A 12 -6.475 -4.299 3.732 1.00 0.00 C ATOM 129 O HIS A 12 -5.633 -4.918 3.081 1.00 0.00 O ATOM 130 CB HIS A 12 -7.701 -5.190 5.723 1.00 0.00 C ATOM 131 CG HIS A 12 -6.923 -6.402 6.135 1.00 0.00 C ATOM 132 ND1 HIS A 12 -7.344 -7.266 7.124 1.00 0.00 N ATOM 133 CD2 HIS A 12 -5.745 -6.893 5.685 1.00 0.00 C ATOM 134 CE1 HIS A 12 -6.458 -8.235 7.266 1.00 0.00 C ATOM 135 NE2 HIS A 12 -5.478 -8.032 6.404 1.00 0.00 N ATOM 0 H HIS A 12 -7.167 -6.535 2.926 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.601 -4.343 3.967 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.258 -4.309 6.187 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.718 -5.274 6.105 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.130 -6.468 4.906 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.524 -9.054 7.967 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.656 -8.625 6.291 1.00 0.00 H new ATOM 143 N TYR A 13 -6.339 -3.019 4.060 1.00 0.00 N ATOM 144 CA TYR A 13 -5.165 -2.249 3.663 1.00 0.00 C ATOM 145 C TYR A 13 -4.041 -2.406 4.682 1.00 0.00 C ATOM 146 O TYR A 13 -3.970 -1.667 5.663 1.00 0.00 O ATOM 147 CB TYR A 13 -5.527 -0.771 3.510 1.00 0.00 C ATOM 148 CG TYR A 13 -6.763 -0.534 2.672 1.00 0.00 C ATOM 149 CD1 TYR A 13 -8.033 -0.716 3.204 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.660 -0.127 1.347 1.00 0.00 C ATOM 151 CE1 TYR A 13 -9.165 -0.501 2.442 1.00 0.00 C ATOM 152 CE2 TYR A 13 -7.786 0.092 0.578 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.036 -0.097 1.129 1.00 0.00 C ATOM 154 OH TYR A 13 -10.161 0.120 0.367 1.00 0.00 O ATOM 0 H TYR A 13 -7.026 -2.493 4.599 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.817 -2.632 2.704 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.680 -0.339 4.499 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.686 -0.244 3.059 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.137 -1.031 4.232 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.683 0.020 0.911 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.145 -0.648 2.871 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.688 0.410 -0.450 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.897 0.401 -0.534 1.00 0.00 H new ATOM 164 N GLU A 14 -3.163 -3.375 4.440 1.00 0.00 N ATOM 165 CA GLU A 14 -2.041 -3.630 5.336 1.00 0.00 C ATOM 166 C GLU A 14 -0.798 -2.871 4.881 1.00 0.00 C ATOM 167 O GLU A 14 -0.476 -2.839 3.692 1.00 0.00 O ATOM 168 CB GLU A 14 -1.741 -5.129 5.401 1.00 0.00 C ATOM 169 CG GLU A 14 -2.577 -5.872 6.429 1.00 0.00 C ATOM 170 CD GLU A 14 -2.117 -7.303 6.630 1.00 0.00 C ATOM 171 OE1 GLU A 14 -1.057 -7.504 7.258 1.00 0.00 O ATOM 172 OE2 GLU A 14 -2.819 -8.223 6.159 1.00 0.00 O ATOM 0 H GLU A 14 -3.207 -3.996 3.632 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.317 -3.279 6.330 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.913 -5.569 4.419 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.685 -5.270 5.633 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.531 -5.342 7.381 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.620 -5.870 6.113 1.00 0.00 H new ATOM 179 N CYS A 15 -0.102 -2.260 5.834 1.00 0.00 N ATOM 180 CA CYS A 15 1.105 -1.500 5.533 1.00 0.00 C ATOM 181 C CYS A 15 2.212 -2.417 5.023 1.00 0.00 C ATOM 182 O CYS A 15 2.224 -3.614 5.313 1.00 0.00 O ATOM 183 CB CYS A 15 1.583 -0.748 6.777 1.00 0.00 C ATOM 184 SG CYS A 15 3.010 0.345 6.483 1.00 0.00 S ATOM 0 H CYS A 15 -0.354 -2.277 6.822 1.00 0.00 H new ATOM 0 HA CYS A 15 0.865 -0.780 4.751 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.758 -0.153 7.168 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.847 -1.473 7.547 1.00 0.00 H new ATOM 189 N SER A 16 3.142 -1.848 4.262 1.00 0.00 N ATOM 190 CA SER A 16 4.252 -2.614 3.709 1.00 0.00 C ATOM 191 C SER A 16 5.532 -2.364 4.500 1.00 0.00 C ATOM 192 O SER A 16 6.394 -3.237 4.597 1.00 0.00 O ATOM 193 CB SER A 16 4.467 -2.251 2.239 1.00 0.00 C ATOM 194 OG SER A 16 3.357 -2.641 1.449 1.00 0.00 O ATOM 0 H SER A 16 3.148 -0.858 4.015 1.00 0.00 H new ATOM 0 HA SER A 16 4.003 -3.673 3.781 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.624 -1.176 2.146 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.369 -2.738 1.869 1.00 0.00 H new ATOM 0 HG SER A 16 3.519 -2.396 0.514 1.00 0.00 H new ATOM 200 N GLU A 17 5.648 -1.166 5.062 1.00 0.00 N ATOM 201 CA GLU A 17 6.824 -0.800 5.844 1.00 0.00 C ATOM 202 C GLU A 17 6.948 -1.680 7.084 1.00 0.00 C ATOM 203 O GLU A 17 7.902 -2.446 7.223 1.00 0.00 O ATOM 204 CB GLU A 17 6.752 0.672 6.255 1.00 0.00 C ATOM 205 CG GLU A 17 7.136 1.634 5.143 1.00 0.00 C ATOM 206 CD GLU A 17 8.636 1.714 4.933 1.00 0.00 C ATOM 207 OE1 GLU A 17 9.306 0.666 5.040 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.139 2.825 4.662 1.00 0.00 O ATOM 0 H GLU A 17 4.943 -0.432 4.991 1.00 0.00 H new ATOM 0 HA GLU A 17 7.705 -0.953 5.221 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.739 0.899 6.586 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.410 0.835 7.108 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.659 1.319 4.215 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.752 2.627 5.378 1.00 0.00 H new ATOM 215 N CYS A 18 5.977 -1.565 7.984 1.00 0.00 N ATOM 216 CA CYS A 18 5.976 -2.348 9.213 1.00 0.00 C ATOM 217 C CYS A 18 5.180 -3.638 9.036 1.00 0.00 C ATOM 218 O CYS A 18 5.631 -4.716 9.423 1.00 0.00 O ATOM 219 CB CYS A 18 5.390 -1.528 10.365 1.00 0.00 C ATOM 220 SG CYS A 18 3.683 -0.958 10.078 1.00 0.00 S ATOM 0 H CYS A 18 5.180 -0.936 7.885 1.00 0.00 H new ATOM 0 HA CYS A 18 7.008 -2.608 9.449 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.413 -2.130 11.274 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.027 -0.661 10.541 1.00 0.00 H new ATOM 225 N GLY A 19 3.994 -3.519 8.448 1.00 0.00 N ATOM 226 CA GLY A 19 3.154 -4.682 8.230 1.00 0.00 C ATOM 227 C GLY A 19 1.916 -4.676 9.104 1.00 0.00 C ATOM 228 O GLY A 19 1.448 -5.729 9.539 1.00 0.00 O ATOM 0 H GLY A 19 3.600 -2.638 8.119 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.855 -4.719 7.182 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.731 -5.585 8.429 1.00 0.00 H new ATOM 232 N LYS A 20 1.383 -3.487 9.365 1.00 0.00 N ATOM 233 CA LYS A 20 0.192 -3.347 10.194 1.00 0.00 C ATOM 234 C LYS A 20 -1.070 -3.622 9.383 1.00 0.00 C ATOM 235 O LYS A 20 -1.015 -3.773 8.163 1.00 0.00 O ATOM 236 CB LYS A 20 0.128 -1.942 10.797 1.00 0.00 C ATOM 237 CG LYS A 20 -0.802 -1.836 11.993 1.00 0.00 C ATOM 238 CD LYS A 20 -0.412 -0.682 12.902 1.00 0.00 C ATOM 239 CE LYS A 20 -1.490 -0.397 13.935 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.542 -1.449 14.988 1.00 0.00 N ATOM 0 H LYS A 20 1.758 -2.606 9.014 1.00 0.00 H new ATOM 0 HA LYS A 20 0.252 -4.079 11.000 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.131 -1.639 11.099 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.199 -1.241 10.029 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.826 -1.698 11.647 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.779 -2.768 12.557 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.525 -0.916 13.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.236 0.211 12.303 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.302 0.571 14.398 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.459 -0.331 13.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.290 -1.218 15.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.747 -2.369 14.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.626 -1.495 15.478 1.00 0.00 H new ATOM 254 N ALA A 21 -2.207 -3.683 10.069 1.00 0.00 N ATOM 255 CA ALA A 21 -3.483 -3.936 9.412 1.00 0.00 C ATOM 256 C ALA A 21 -4.547 -2.948 9.879 1.00 0.00 C ATOM 257 O ALA A 21 -4.790 -2.803 11.077 1.00 0.00 O ATOM 258 CB ALA A 21 -3.937 -5.365 9.671 1.00 0.00 C ATOM 0 H ALA A 21 -2.270 -3.561 11.080 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.344 -3.800 8.340 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.891 -5.539 9.174 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.193 -6.060 9.281 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.052 -5.521 10.744 1.00 0.00 H new ATOM 264 N PHE A 22 -5.177 -2.270 8.926 1.00 0.00 N ATOM 265 CA PHE A 22 -6.214 -1.293 9.241 1.00 0.00 C ATOM 266 C PHE A 22 -7.543 -1.686 8.602 1.00 0.00 C ATOM 267 O PHE A 22 -7.634 -2.697 7.905 1.00 0.00 O ATOM 268 CB PHE A 22 -5.796 0.098 8.761 1.00 0.00 C ATOM 269 CG PHE A 22 -4.406 0.484 9.178 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.312 0.119 8.411 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.193 1.212 10.338 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.031 0.471 8.793 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.915 1.568 10.725 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.832 1.198 9.951 1.00 0.00 C ATOM 0 H PHE A 22 -4.988 -2.379 7.930 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.343 -1.273 10.323 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.863 0.134 7.674 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.500 0.834 9.148 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.462 -0.447 7.504 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.036 1.505 10.947 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.186 0.178 8.187 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.763 2.135 11.632 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.832 1.476 10.250 1.00 0.00 H new ATOM 284 N ILE A 23 -8.570 -0.880 8.845 1.00 0.00 N ATOM 285 CA ILE A 23 -9.894 -1.142 8.294 1.00 0.00 C ATOM 286 C ILE A 23 -10.178 -0.244 7.095 1.00 0.00 C ATOM 287 O ILE A 23 -10.767 -0.680 6.106 1.00 0.00 O ATOM 288 CB ILE A 23 -10.995 -0.934 9.350 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.376 -0.959 8.690 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.779 0.378 10.089 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.514 -1.102 9.677 1.00 0.00 C ATOM 0 H ILE A 23 -8.511 -0.040 9.420 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.902 -2.184 7.974 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.943 -1.748 10.073 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.514 -0.041 8.119 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.416 -1.785 7.980 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.565 0.511 10.832 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.809 0.360 10.586 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.808 1.205 9.379 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.462 -1.112 9.140 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.400 -2.034 10.231 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.500 -0.263 10.372 1.00 0.00 H new ATOM 303 N GLN A 24 -9.754 1.012 7.190 1.00 0.00 N ATOM 304 CA GLN A 24 -9.962 1.972 6.112 1.00 0.00 C ATOM 305 C GLN A 24 -8.637 2.358 5.464 1.00 0.00 C ATOM 306 O GLN A 24 -7.591 2.355 6.114 1.00 0.00 O ATOM 307 CB GLN A 24 -10.668 3.221 6.643 1.00 0.00 C ATOM 308 CG GLN A 24 -12.131 2.995 6.986 1.00 0.00 C ATOM 309 CD GLN A 24 -12.923 4.286 7.049 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.491 5.318 6.536 1.00 0.00 O ATOM 311 NE2 GLN A 24 -14.090 4.235 7.681 1.00 0.00 N ATOM 0 H GLN A 24 -9.265 1.389 8.002 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.591 1.502 5.356 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.145 3.573 7.533 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.597 4.013 5.897 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.577 2.336 6.241 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.200 2.484 7.946 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.410 3.358 8.092 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.667 5.073 7.756 1.00 0.00 H new ATOM 320 N LYS A 25 -8.688 2.691 4.179 1.00 0.00 N ATOM 321 CA LYS A 25 -7.492 3.081 3.441 1.00 0.00 C ATOM 322 C LYS A 25 -6.855 4.323 4.056 1.00 0.00 C ATOM 323 O LYS A 25 -5.637 4.390 4.220 1.00 0.00 O ATOM 324 CB LYS A 25 -7.837 3.345 1.973 1.00 0.00 C ATOM 325 CG LYS A 25 -6.649 3.795 1.141 1.00 0.00 C ATOM 326 CD LYS A 25 -5.893 2.611 0.562 1.00 0.00 C ATOM 327 CE LYS A 25 -4.739 3.063 -0.320 1.00 0.00 C ATOM 328 NZ LYS A 25 -5.203 3.474 -1.674 1.00 0.00 N ATOM 0 H LYS A 25 -9.545 2.699 3.626 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.776 2.261 3.498 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.252 2.436 1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.615 4.107 1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.993 4.439 0.332 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.976 4.391 1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.511 1.990 1.373 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.576 1.991 -0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.224 3.897 0.156 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.015 2.253 -0.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.387 3.775 -2.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.673 2.671 -2.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.874 4.264 -1.586 1.00 0.00 H new ATOM 342 N SER A 26 -7.686 5.303 4.395 1.00 0.00 N ATOM 343 CA SER A 26 -7.202 6.544 4.989 1.00 0.00 C ATOM 344 C SER A 26 -6.421 6.264 6.270 1.00 0.00 C ATOM 345 O SER A 26 -5.325 6.788 6.470 1.00 0.00 O ATOM 346 CB SER A 26 -8.374 7.481 5.288 1.00 0.00 C ATOM 347 OG SER A 26 -7.932 8.654 5.950 1.00 0.00 O ATOM 0 H SER A 26 -8.697 5.262 4.269 1.00 0.00 H new ATOM 0 HA SER A 26 -6.534 7.025 4.274 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.875 7.751 4.358 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.108 6.965 5.907 1.00 0.00 H new ATOM 0 HG SER A 26 -8.699 9.237 6.129 1.00 0.00 H new ATOM 353 N THR A 27 -6.993 5.433 7.135 1.00 0.00 N ATOM 354 CA THR A 27 -6.353 5.083 8.397 1.00 0.00 C ATOM 355 C THR A 27 -4.919 4.616 8.175 1.00 0.00 C ATOM 356 O THR A 27 -4.040 4.862 9.002 1.00 0.00 O ATOM 357 CB THR A 27 -7.132 3.978 9.135 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.448 4.440 9.459 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.408 3.562 10.406 1.00 0.00 C ATOM 0 H THR A 27 -7.899 4.989 6.985 1.00 0.00 H new ATOM 0 HA THR A 27 -6.348 5.985 9.009 1.00 0.00 H new ATOM 0 HB THR A 27 -7.203 3.112 8.477 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.938 3.731 9.926 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.977 2.781 10.910 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.417 3.184 10.153 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.310 4.423 11.067 1.00 0.00 H new ATOM 367 N LEU A 28 -4.688 3.943 7.054 1.00 0.00 N ATOM 368 CA LEU A 28 -3.359 3.441 6.722 1.00 0.00 C ATOM 369 C LEU A 28 -2.452 4.574 6.252 1.00 0.00 C ATOM 370 O LEU A 28 -1.315 4.701 6.706 1.00 0.00 O ATOM 371 CB LEU A 28 -3.454 2.365 5.639 1.00 0.00 C ATOM 372 CG LEU A 28 -2.194 2.145 4.800 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.107 1.484 5.633 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.512 1.306 3.571 1.00 0.00 C ATOM 0 H LEU A 28 -5.404 3.732 6.359 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.927 3.003 7.622 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.719 1.421 6.115 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.273 2.624 4.968 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.828 3.116 4.467 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.218 1.335 5.020 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.860 2.122 6.481 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.463 0.520 5.996 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.604 1.159 2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.903 0.338 3.883 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.257 1.819 2.963 1.00 0.00 H new ATOM 386 N SER A 29 -2.963 5.396 5.341 1.00 0.00 N ATOM 387 CA SER A 29 -2.198 6.517 4.808 1.00 0.00 C ATOM 388 C SER A 29 -1.724 7.434 5.932 1.00 0.00 C ATOM 389 O SER A 29 -0.577 7.880 5.941 1.00 0.00 O ATOM 390 CB SER A 29 -3.044 7.310 3.810 1.00 0.00 C ATOM 391 OG SER A 29 -2.227 7.966 2.856 1.00 0.00 O ATOM 0 H SER A 29 -3.904 5.307 4.957 1.00 0.00 H new ATOM 0 HA SER A 29 -1.323 6.117 4.295 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.736 6.639 3.301 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.647 8.045 4.343 1.00 0.00 H new ATOM 0 HG SER A 29 -2.792 8.464 2.229 1.00 0.00 H new ATOM 397 N MET A 30 -2.616 7.710 6.877 1.00 0.00 N ATOM 398 CA MET A 30 -2.289 8.573 8.007 1.00 0.00 C ATOM 399 C MET A 30 -1.241 7.922 8.903 1.00 0.00 C ATOM 400 O MET A 30 -0.613 8.588 9.727 1.00 0.00 O ATOM 401 CB MET A 30 -3.548 8.886 8.818 1.00 0.00 C ATOM 402 CG MET A 30 -4.076 7.696 9.604 1.00 0.00 C ATOM 403 SD MET A 30 -5.095 8.187 11.008 1.00 0.00 S ATOM 404 CE MET A 30 -4.246 7.357 12.349 1.00 0.00 C ATOM 0 H MET A 30 -3.570 7.349 6.883 1.00 0.00 H new ATOM 0 HA MET A 30 -1.878 9.503 7.615 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.332 9.701 9.509 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.327 9.239 8.142 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.661 7.058 8.941 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.236 7.100 9.961 1.00 0.00 H new ATOM 0 HE1 MET A 30 -4.759 7.565 13.288 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.243 6.282 12.168 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.219 7.718 12.408 1.00 0.00 H new ATOM 414 N HIS A 31 -1.057 6.616 8.738 1.00 0.00 N ATOM 415 CA HIS A 31 -0.083 5.875 9.532 1.00 0.00 C ATOM 416 C HIS A 31 1.267 5.819 8.824 1.00 0.00 C ATOM 417 O HIS A 31 2.273 6.296 9.349 1.00 0.00 O ATOM 418 CB HIS A 31 -0.589 4.457 9.804 1.00 0.00 C ATOM 419 CG HIS A 31 0.509 3.450 9.960 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.102 3.166 11.172 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.119 2.657 9.049 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.031 2.243 10.999 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.061 1.916 9.720 1.00 0.00 N ATOM 0 H HIS A 31 -1.569 6.049 8.062 1.00 0.00 H new ATOM 0 HA HIS A 31 0.047 6.395 10.481 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.196 4.464 10.709 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.240 4.149 8.986 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.861 3.601 12.063 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.905 2.615 7.991 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.659 1.827 11.772 1.00 0.00 H new ATOM 431 N GLN A 32 1.280 5.234 7.631 1.00 0.00 N ATOM 432 CA GLN A 32 2.508 5.115 6.853 1.00 0.00 C ATOM 433 C GLN A 32 3.363 6.371 6.990 1.00 0.00 C ATOM 434 O GLN A 32 4.585 6.319 6.853 1.00 0.00 O ATOM 435 CB GLN A 32 2.180 4.866 5.379 1.00 0.00 C ATOM 436 CG GLN A 32 1.922 3.404 5.053 1.00 0.00 C ATOM 437 CD GLN A 32 2.148 3.084 3.588 1.00 0.00 C ATOM 438 OE1 GLN A 32 3.022 2.289 3.242 1.00 0.00 O ATOM 439 NE2 GLN A 32 1.359 3.704 2.718 1.00 0.00 N ATOM 0 H GLN A 32 0.455 4.835 7.182 1.00 0.00 H new ATOM 0 HA GLN A 32 3.074 4.268 7.241 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.302 5.451 5.107 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.006 5.226 4.765 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.575 2.779 5.662 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.896 3.151 5.322 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.647 4.355 3.049 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.465 3.529 1.719 1.00 0.00 H new ATOM 448 N ARG A 33 2.712 7.497 7.260 1.00 0.00 N ATOM 449 CA ARG A 33 3.413 8.767 7.415 1.00 0.00 C ATOM 450 C ARG A 33 4.600 8.621 8.362 1.00 0.00 C ATOM 451 O ARG A 33 5.698 9.095 8.074 1.00 0.00 O ATOM 452 CB ARG A 33 2.457 9.841 7.938 1.00 0.00 C ATOM 453 CG ARG A 33 2.009 9.611 9.372 1.00 0.00 C ATOM 454 CD ARG A 33 0.985 10.646 9.808 1.00 0.00 C ATOM 455 NE ARG A 33 -0.046 10.857 8.795 1.00 0.00 N ATOM 456 CZ ARG A 33 -0.875 11.895 8.795 1.00 0.00 C ATOM 457 NH1 ARG A 33 -0.795 12.812 9.750 1.00 0.00 N ATOM 458 NH2 ARG A 33 -1.787 12.018 7.839 1.00 0.00 N ATOM 0 H ARG A 33 1.700 7.557 7.376 1.00 0.00 H new ATOM 0 HA ARG A 33 3.787 9.069 6.437 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.944 10.814 7.870 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.579 9.879 7.293 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.581 8.613 9.465 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.873 9.651 10.035 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.518 10.324 10.739 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.489 11.590 10.014 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.134 10.170 8.047 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.096 12.721 10.487 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.433 13.608 9.747 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.852 11.315 7.103 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.423 12.816 7.840 1.00 0.00 H new ATOM 472 N ILE A 34 4.369 7.962 9.493 1.00 0.00 N ATOM 473 CA ILE A 34 5.419 7.753 10.482 1.00 0.00 C ATOM 474 C ILE A 34 6.682 7.196 9.834 1.00 0.00 C ATOM 475 O ILE A 34 7.795 7.451 10.297 1.00 0.00 O ATOM 476 CB ILE A 34 4.961 6.794 11.596 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.809 5.374 11.046 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.652 7.274 12.204 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.665 4.321 12.122 1.00 0.00 C ATOM 0 H ILE A 34 3.465 7.564 9.747 1.00 0.00 H new ATOM 0 HA ILE A 34 5.638 8.727 10.920 1.00 0.00 H new ATOM 0 HB ILE A 34 5.720 6.782 12.379 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.936 5.337 10.394 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.677 5.137 10.431 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.342 6.585 12.990 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.791 8.269 12.627 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.884 7.312 11.431 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.562 3.340 11.659 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.548 4.330 12.760 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.781 4.534 12.723 1.00 0.00 H new ATOM 491 N HIS A 35 6.503 6.435 8.759 1.00 0.00 N ATOM 492 CA HIS A 35 7.629 5.843 8.045 1.00 0.00 C ATOM 493 C HIS A 35 8.343 6.889 7.195 1.00 0.00 C ATOM 494 O HIS A 35 9.557 6.820 6.999 1.00 0.00 O ATOM 495 CB HIS A 35 7.150 4.691 7.161 1.00 0.00 C ATOM 496 CG HIS A 35 6.639 3.515 7.934 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.365 2.896 8.930 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.466 2.844 7.855 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.661 1.896 9.429 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.505 1.843 8.793 1.00 0.00 N ATOM 0 H HIS A 35 5.589 6.214 8.363 1.00 0.00 H new ATOM 0 HA HIS A 35 8.333 5.457 8.782 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.360 5.053 6.503 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.973 4.367 6.524 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.300 3.168 9.234 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.651 3.057 7.179 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.977 1.234 10.222 1.00 0.00 H new ATOM 508 N ARG A 36 7.583 7.856 6.693 1.00 0.00 N ATOM 509 CA ARG A 36 8.144 8.915 5.862 1.00 0.00 C ATOM 510 C ARG A 36 8.648 10.071 6.722 1.00 0.00 C ATOM 511 O ARG A 36 8.451 11.239 6.387 1.00 0.00 O ATOM 512 CB ARG A 36 7.096 9.423 4.869 1.00 0.00 C ATOM 513 CG ARG A 36 6.908 8.515 3.665 1.00 0.00 C ATOM 514 CD ARG A 36 5.712 8.940 2.829 1.00 0.00 C ATOM 515 NE ARG A 36 5.556 8.113 1.635 1.00 0.00 N ATOM 516 CZ ARG A 36 6.236 8.310 0.511 1.00 0.00 C ATOM 517 NH1 ARG A 36 7.113 9.301 0.428 1.00 0.00 N ATOM 518 NH2 ARG A 36 6.040 7.514 -0.533 1.00 0.00 N ATOM 0 H ARG A 36 6.577 7.928 6.847 1.00 0.00 H new ATOM 0 HA ARG A 36 8.987 8.501 5.309 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.142 9.531 5.384 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.386 10.415 4.523 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.808 8.533 3.050 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.772 7.487 4.001 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.807 8.878 3.433 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.828 9.983 2.535 1.00 0.00 H new ATOM 0 HE ARG A 36 4.889 7.342 1.666 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.267 9.914 1.228 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.634 9.450 -0.436 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.367 6.750 -0.473 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.563 7.666 -1.396 1.00 0.00 H new ATOM 532 N GLY A 37 9.299 9.737 7.832 1.00 0.00 N ATOM 533 CA GLY A 37 9.820 10.757 8.722 1.00 0.00 C ATOM 534 C GLY A 37 8.935 11.986 8.777 1.00 0.00 C ATOM 535 O GLY A 37 9.415 13.111 8.637 1.00 0.00 O ATOM 0 H GLY A 37 9.475 8.778 8.131 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.923 10.342 9.725 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.818 11.046 8.393 1.00 0.00 H new ATOM 539 N GLU A 38 7.638 11.772 8.978 1.00 0.00 N ATOM 540 CA GLU A 38 6.684 12.873 9.048 1.00 0.00 C ATOM 541 C GLU A 38 7.027 13.819 10.195 1.00 0.00 C ATOM 542 O GLU A 38 7.362 14.983 9.976 1.00 0.00 O ATOM 543 CB GLU A 38 5.263 12.334 9.224 1.00 0.00 C ATOM 544 CG GLU A 38 4.182 13.342 8.870 1.00 0.00 C ATOM 545 CD GLU A 38 4.035 13.539 7.374 1.00 0.00 C ATOM 546 OE1 GLU A 38 4.152 12.543 6.630 1.00 0.00 O ATOM 547 OE2 GLU A 38 3.802 14.689 6.947 1.00 0.00 O ATOM 0 H GLU A 38 7.224 10.847 9.095 1.00 0.00 H new ATOM 0 HA GLU A 38 6.741 13.430 8.113 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.140 11.448 8.601 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.129 12.018 10.258 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.230 13.009 9.284 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.415 14.299 9.337 1.00 0.00 H new ATOM 554 N LYS A 39 6.942 13.310 11.419 1.00 0.00 N ATOM 555 CA LYS A 39 7.243 14.107 12.602 1.00 0.00 C ATOM 556 C LYS A 39 8.631 13.776 13.142 1.00 0.00 C ATOM 557 O LYS A 39 9.165 12.688 12.925 1.00 0.00 O ATOM 558 CB LYS A 39 6.192 13.865 13.687 1.00 0.00 C ATOM 559 CG LYS A 39 4.924 14.680 13.499 1.00 0.00 C ATOM 560 CD LYS A 39 3.951 13.990 12.558 1.00 0.00 C ATOM 561 CE LYS A 39 3.270 12.808 13.230 1.00 0.00 C ATOM 562 NZ LYS A 39 2.128 12.295 12.424 1.00 0.00 N ATOM 0 H LYS A 39 6.667 12.348 11.618 1.00 0.00 H new ATOM 0 HA LYS A 39 7.224 15.158 12.315 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.934 12.806 13.701 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.625 14.101 14.659 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.446 14.839 14.466 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.178 15.664 13.104 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.198 14.704 12.224 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.482 13.648 11.670 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.996 12.009 13.382 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.914 13.106 14.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.307 12.141 13.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.882 12.989 11.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.396 11.396 11.975 1.00 0.00 H new ATOM 576 N PRO A 40 9.230 14.735 13.864 1.00 0.00 N ATOM 577 CA PRO A 40 10.563 14.567 14.451 1.00 0.00 C ATOM 578 C PRO A 40 10.569 13.563 15.599 1.00 0.00 C ATOM 579 O PRO A 40 9.514 13.118 16.052 1.00 0.00 O ATOM 580 CB PRO A 40 10.903 15.968 14.965 1.00 0.00 C ATOM 581 CG PRO A 40 9.582 16.615 15.204 1.00 0.00 C ATOM 582 CD PRO A 40 8.653 16.056 14.163 1.00 0.00 C ATOM 0 HA PRO A 40 11.280 14.177 13.729 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.492 15.921 15.881 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.491 16.525 14.236 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.218 16.399 16.208 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.657 17.699 15.118 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.633 15.973 14.538 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.616 16.688 13.276 1.00 0.00 H new ATOM 590 N SER A 41 11.763 13.210 16.064 1.00 0.00 N ATOM 591 CA SER A 41 11.905 12.255 17.157 1.00 0.00 C ATOM 592 C SER A 41 12.323 12.961 18.444 1.00 0.00 C ATOM 593 O SER A 41 13.171 12.470 19.188 1.00 0.00 O ATOM 594 CB SER A 41 12.933 11.182 16.795 1.00 0.00 C ATOM 595 OG SER A 41 12.638 9.955 17.439 1.00 0.00 O ATOM 0 H SER A 41 12.645 13.571 15.701 1.00 0.00 H new ATOM 0 HA SER A 41 10.937 11.781 17.320 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.945 11.036 15.715 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.930 11.517 17.083 1.00 0.00 H new ATOM 0 HG SER A 41 13.301 9.786 18.141 1.00 0.00 H new ATOM 601 N GLY A 42 11.719 14.118 18.700 1.00 0.00 N ATOM 602 CA GLY A 42 12.041 14.874 19.896 1.00 0.00 C ATOM 603 C GLY A 42 13.530 14.912 20.175 1.00 0.00 C ATOM 604 O GLY A 42 14.356 14.756 19.275 1.00 0.00 O ATOM 0 H GLY A 42 11.013 14.545 18.100 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.668 15.893 19.789 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.526 14.434 20.750 1.00 0.00 H new ATOM 608 N PRO A 43 13.892 15.126 21.449 1.00 0.00 N ATOM 609 CA PRO A 43 15.294 15.190 21.873 1.00 0.00 C ATOM 610 C PRO A 43 15.984 13.832 21.801 1.00 0.00 C ATOM 611 O PRO A 43 17.151 13.698 22.171 1.00 0.00 O ATOM 612 CB PRO A 43 15.204 15.668 23.324 1.00 0.00 C ATOM 613 CG PRO A 43 13.853 15.238 23.781 1.00 0.00 C ATOM 614 CD PRO A 43 12.961 15.320 22.573 1.00 0.00 C ATOM 0 HA PRO A 43 15.885 15.843 21.231 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.989 15.224 23.936 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.319 16.750 23.392 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.880 14.223 24.178 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.488 15.883 24.580 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.188 14.552 22.592 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.453 16.283 22.513 1.00 0.00 H new ATOM 622 N SER A 44 15.257 12.828 21.323 1.00 0.00 N ATOM 623 CA SER A 44 15.799 11.479 21.206 1.00 0.00 C ATOM 624 C SER A 44 15.902 11.060 19.743 1.00 0.00 C ATOM 625 O SER A 44 15.026 10.372 19.219 1.00 0.00 O ATOM 626 CB SER A 44 14.922 10.486 21.972 1.00 0.00 C ATOM 627 OG SER A 44 13.572 10.566 21.548 1.00 0.00 O ATOM 0 H SER A 44 14.291 12.923 21.010 1.00 0.00 H new ATOM 0 HA SER A 44 16.800 11.477 21.638 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.295 9.473 21.819 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.984 10.691 23.041 1.00 0.00 H new ATOM 0 HG SER A 44 13.540 10.661 20.573 1.00 0.00 H new ATOM 633 N SER A 45 16.980 11.481 19.088 1.00 0.00 N ATOM 634 CA SER A 45 17.198 11.153 17.684 1.00 0.00 C ATOM 635 C SER A 45 18.352 10.168 17.528 1.00 0.00 C ATOM 636 O SER A 45 19.516 10.563 17.463 1.00 0.00 O ATOM 637 CB SER A 45 17.484 12.423 16.880 1.00 0.00 C ATOM 638 OG SER A 45 17.304 12.200 15.493 1.00 0.00 O ATOM 0 H SER A 45 17.716 12.050 19.507 1.00 0.00 H new ATOM 0 HA SER A 45 16.291 10.686 17.301 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.823 13.224 17.212 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.505 12.754 17.069 1.00 0.00 H new ATOM 0 HG SER A 45 17.491 13.027 15.002 1.00 0.00 H new ATOM 644 N GLY A 46 18.021 8.882 17.470 1.00 0.00 N ATOM 645 CA GLY A 46 19.040 7.859 17.323 1.00 0.00 C ATOM 646 C GLY A 46 18.771 6.644 18.188 1.00 0.00 C ATOM 647 O GLY A 46 18.737 5.531 17.664 1.00 0.00 O ATOM 0 H GLY A 46 17.065 8.530 17.522 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.095 7.553 16.278 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.012 8.279 17.583 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 3.614 0.935 8.716 1.00 0.00 ZN