USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 12 SER OG : rot 20:sc= 0.465 USER MOD Set 1.2: A 21 ASN : amide:sc= -1.08 K(o=-0.62,f=-6.3!) USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.0672 (180deg=0) USER MOD Single : A 2 SER OG : rot 17:sc= 0.422 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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.963 X(o=-0.96,f=-0.92) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot -17:sc= 0.00814 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0169 F(o=-1.9,f=-0.017) USER MOD Single : A 36 MET CE :methyl -112:sc= -1.11 (180deg=-2.41!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 0:sc= 0.669 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.928 -30.272 3.263 1.00 0.00 N ATOM 2 CA GLY A 1 6.754 -29.654 2.675 1.00 0.00 C ATOM 3 C GLY A 1 6.248 -28.479 3.487 1.00 0.00 C ATOM 4 O GLY A 1 6.539 -28.367 4.677 1.00 0.00 O ATOM 0 H1 GLY A 1 8.761 -30.060 2.678 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.074 -29.897 4.222 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.791 -31.302 3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.991 -29.318 1.665 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.962 -30.398 2.586 1.00 0.00 H new ATOM 8 N SER A 2 5.490 -27.598 2.841 1.00 0.00 N ATOM 9 CA SER A 2 4.948 -26.421 3.510 1.00 0.00 C ATOM 10 C SER A 2 4.013 -25.651 2.582 1.00 0.00 C ATOM 11 O SER A 2 4.399 -25.259 1.481 1.00 0.00 O ATOM 12 CB SER A 2 6.082 -25.509 3.982 1.00 0.00 C ATOM 13 OG SER A 2 6.740 -24.903 2.883 1.00 0.00 O ATOM 0 H SER A 2 5.238 -27.677 1.856 1.00 0.00 H new ATOM 0 HA SER A 2 4.377 -26.756 4.376 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.683 -24.738 4.641 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.799 -26.087 4.565 1.00 0.00 H new ATOM 0 HG SER A 2 6.178 -24.977 2.084 1.00 0.00 H new ATOM 19 N SER A 3 2.782 -25.438 3.036 1.00 0.00 N ATOM 20 CA SER A 3 1.790 -24.719 2.245 1.00 0.00 C ATOM 21 C SER A 3 1.779 -23.237 2.607 1.00 0.00 C ATOM 22 O SER A 3 1.863 -22.871 3.779 1.00 0.00 O ATOM 23 CB SER A 3 0.400 -25.319 2.464 1.00 0.00 C ATOM 24 OG SER A 3 0.411 -26.721 2.253 1.00 0.00 O ATOM 0 H SER A 3 2.448 -25.753 3.947 1.00 0.00 H new ATOM 0 HA SER A 3 2.059 -24.817 1.193 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.063 -25.103 3.478 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.313 -24.851 1.785 1.00 0.00 H new ATOM 0 HG SER A 3 -0.488 -27.081 2.401 1.00 0.00 H new ATOM 30 N GLY A 4 1.673 -22.386 1.590 1.00 0.00 N ATOM 31 CA GLY A 4 1.652 -20.954 1.820 1.00 0.00 C ATOM 32 C GLY A 4 0.816 -20.214 0.795 1.00 0.00 C ATOM 33 O GLY A 4 1.274 -19.242 0.195 1.00 0.00 O ATOM 0 H GLY A 4 1.601 -22.664 0.611 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.259 -20.755 2.817 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.672 -20.571 1.797 1.00 0.00 H new ATOM 37 N SER A 5 -0.414 -20.676 0.591 1.00 0.00 N ATOM 38 CA SER A 5 -1.314 -20.055 -0.373 1.00 0.00 C ATOM 39 C SER A 5 -2.550 -19.491 0.323 1.00 0.00 C ATOM 40 O SER A 5 -2.774 -19.736 1.508 1.00 0.00 O ATOM 41 CB SER A 5 -1.733 -21.070 -1.438 1.00 0.00 C ATOM 42 OG SER A 5 -0.602 -21.620 -2.091 1.00 0.00 O ATOM 0 H SER A 5 -0.810 -21.478 1.081 1.00 0.00 H new ATOM 0 HA SER A 5 -0.782 -19.234 -0.853 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.314 -21.868 -0.976 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.381 -20.587 -2.170 1.00 0.00 H new ATOM 0 HG SER A 5 -0.896 -22.267 -2.766 1.00 0.00 H new ATOM 48 N SER A 6 -3.347 -18.734 -0.424 1.00 0.00 N ATOM 49 CA SER A 6 -4.558 -18.132 0.121 1.00 0.00 C ATOM 50 C SER A 6 -5.799 -18.884 -0.352 1.00 0.00 C ATOM 51 O SER A 6 -6.578 -19.389 0.456 1.00 0.00 O ATOM 52 CB SER A 6 -4.652 -16.661 -0.292 1.00 0.00 C ATOM 53 OG SER A 6 -5.364 -15.906 0.673 1.00 0.00 O ATOM 0 H SER A 6 -3.176 -18.523 -1.407 1.00 0.00 H new ATOM 0 HA SER A 6 -4.508 -18.195 1.208 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.650 -16.249 -0.414 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.149 -16.582 -1.259 1.00 0.00 H new ATOM 0 HG SER A 6 -5.409 -14.970 0.388 1.00 0.00 H new ATOM 59 N GLY A 7 -5.976 -18.953 -1.668 1.00 0.00 N ATOM 60 CA GLY A 7 -7.123 -19.644 -2.227 1.00 0.00 C ATOM 61 C GLY A 7 -8.288 -18.712 -2.494 1.00 0.00 C ATOM 62 O GLY A 7 -8.182 -17.790 -3.302 1.00 0.00 O ATOM 0 H GLY A 7 -5.345 -18.543 -2.357 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.831 -20.132 -3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.440 -20.429 -1.541 1.00 0.00 H new ATOM 66 N SER A 8 -9.405 -18.953 -1.813 1.00 0.00 N ATOM 67 CA SER A 8 -10.597 -18.131 -1.985 1.00 0.00 C ATOM 68 C SER A 8 -10.319 -16.682 -1.595 1.00 0.00 C ATOM 69 O SER A 8 -10.606 -15.757 -2.353 1.00 0.00 O ATOM 70 CB SER A 8 -11.750 -18.685 -1.145 1.00 0.00 C ATOM 71 OG SER A 8 -12.374 -19.779 -1.795 1.00 0.00 O ATOM 0 H SER A 8 -9.509 -19.710 -1.138 1.00 0.00 H new ATOM 0 HA SER A 8 -10.878 -18.158 -3.038 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.376 -19.002 -0.172 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.483 -17.899 -0.964 1.00 0.00 H new ATOM 0 HG SER A 8 -13.106 -20.116 -1.238 1.00 0.00 H new ATOM 77 N GLY A 9 -9.758 -16.494 -0.404 1.00 0.00 N ATOM 78 CA GLY A 9 -9.450 -15.156 0.068 1.00 0.00 C ATOM 79 C GLY A 9 -10.694 -14.320 0.291 1.00 0.00 C ATOM 80 O GLY A 9 -11.802 -14.746 -0.033 1.00 0.00 O ATOM 0 H GLY A 9 -9.511 -17.244 0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.889 -15.223 1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.806 -14.658 -0.657 1.00 0.00 H new ATOM 84 N GLU A 10 -10.511 -13.126 0.847 1.00 0.00 N ATOM 85 CA GLU A 10 -11.630 -12.230 1.115 1.00 0.00 C ATOM 86 C GLU A 10 -11.474 -10.921 0.346 1.00 0.00 C ATOM 87 O GLU A 10 -10.373 -10.558 -0.070 1.00 0.00 O ATOM 88 CB GLU A 10 -11.735 -11.943 2.614 1.00 0.00 C ATOM 89 CG GLU A 10 -13.154 -11.672 3.084 1.00 0.00 C ATOM 90 CD GLU A 10 -13.878 -12.933 3.513 1.00 0.00 C ATOM 91 OE1 GLU A 10 -13.276 -13.741 4.250 1.00 0.00 O ATOM 92 OE2 GLU A 10 -15.047 -13.113 3.110 1.00 0.00 O ATOM 0 H GLU A 10 -9.600 -12.757 1.120 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.544 -12.722 0.782 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.334 -12.793 3.167 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.111 -11.083 2.855 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.129 -10.971 3.918 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.713 -11.192 2.281 1.00 0.00 H new ATOM 99 N LYS A 11 -12.584 -10.215 0.159 1.00 0.00 N ATOM 100 CA LYS A 11 -12.574 -8.946 -0.558 1.00 0.00 C ATOM 101 C LYS A 11 -11.991 -7.835 0.309 1.00 0.00 C ATOM 102 O LYS A 11 -12.724 -7.118 0.991 1.00 0.00 O ATOM 103 CB LYS A 11 -13.991 -8.574 -0.999 1.00 0.00 C ATOM 104 CG LYS A 11 -14.420 -9.240 -2.295 1.00 0.00 C ATOM 105 CD LYS A 11 -15.757 -8.707 -2.780 1.00 0.00 C ATOM 106 CE LYS A 11 -16.529 -9.762 -3.558 1.00 0.00 C ATOM 107 NZ LYS A 11 -17.683 -9.174 -4.294 1.00 0.00 N ATOM 0 H LYS A 11 -13.504 -10.501 0.495 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.945 -9.061 -1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.692 -8.848 -0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -14.053 -7.492 -1.118 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.662 -9.072 -3.060 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.489 -10.317 -2.146 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.349 -8.377 -1.927 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.594 -7.834 -3.412 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.860 -10.254 -4.264 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.888 -10.529 -2.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.183 -9.925 -4.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.334 -8.726 -3.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.338 -8.460 -4.967 1.00 0.00 H new ATOM 121 N SER A 12 -10.670 -7.697 0.278 1.00 0.00 N ATOM 122 CA SER A 12 -9.989 -6.674 1.064 1.00 0.00 C ATOM 123 C SER A 12 -8.520 -6.573 0.667 1.00 0.00 C ATOM 124 O SER A 12 -7.793 -7.567 0.675 1.00 0.00 O ATOM 125 CB SER A 12 -10.106 -6.986 2.557 1.00 0.00 C ATOM 126 OG SER A 12 -9.371 -8.150 2.894 1.00 0.00 O ATOM 0 H SER A 12 -10.049 -8.281 -0.283 1.00 0.00 H new ATOM 0 HA SER A 12 -10.468 -5.716 0.862 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.740 -6.140 3.138 1.00 0.00 H new ATOM 0 HB3 SER A 12 -11.154 -7.125 2.822 1.00 0.00 H new ATOM 0 HG SER A 12 -8.707 -8.331 2.196 1.00 0.00 H new ATOM 132 N HIS A 13 -8.088 -5.364 0.321 1.00 0.00 N ATOM 133 CA HIS A 13 -6.705 -5.131 -0.078 1.00 0.00 C ATOM 134 C HIS A 13 -5.757 -5.341 1.099 1.00 0.00 C ATOM 135 O HIS A 13 -6.068 -4.976 2.233 1.00 0.00 O ATOM 136 CB HIS A 13 -6.543 -3.715 -0.632 1.00 0.00 C ATOM 137 CG HIS A 13 -7.342 -3.463 -1.874 1.00 0.00 C ATOM 138 ND1 HIS A 13 -6.815 -3.573 -3.143 1.00 0.00 N ATOM 139 CD2 HIS A 13 -8.637 -3.104 -2.035 1.00 0.00 C ATOM 140 CE1 HIS A 13 -7.751 -3.293 -4.032 1.00 0.00 C ATOM 141 NE2 HIS A 13 -8.866 -3.005 -3.386 1.00 0.00 N ATOM 0 H HIS A 13 -8.676 -4.531 0.309 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.452 -5.849 -0.858 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.840 -2.998 0.133 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.489 -3.535 -0.845 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.356 -2.928 -1.248 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.626 -3.299 -5.105 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.753 -2.750 -3.820 1.00 0.00 H new ATOM 149 N THR A 14 -4.599 -5.933 0.822 1.00 0.00 N ATOM 150 CA THR A 14 -3.607 -6.193 1.857 1.00 0.00 C ATOM 151 C THR A 14 -2.241 -5.644 1.460 1.00 0.00 C ATOM 152 O THR A 14 -1.757 -5.894 0.356 1.00 0.00 O ATOM 153 CB THR A 14 -3.478 -7.701 2.144 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.733 -8.224 2.593 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.409 -7.962 3.195 1.00 0.00 C ATOM 0 H THR A 14 -4.326 -6.241 -0.111 1.00 0.00 H new ATOM 0 HA THR A 14 -3.951 -5.687 2.759 1.00 0.00 H new ATOM 0 HB THR A 14 -3.187 -8.200 1.220 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.643 -9.183 2.772 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.336 -9.033 3.381 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.449 -7.589 2.838 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.675 -7.450 4.120 1.00 0.00 H new ATOM 163 N CYS A 15 -1.624 -4.896 2.368 1.00 0.00 N ATOM 164 CA CYS A 15 -0.313 -4.311 2.113 1.00 0.00 C ATOM 165 C CYS A 15 0.768 -5.388 2.091 1.00 0.00 C ATOM 166 O CYS A 15 1.019 -6.051 3.097 1.00 0.00 O ATOM 167 CB CYS A 15 0.017 -3.263 3.179 1.00 0.00 C ATOM 168 SG CYS A 15 1.521 -2.296 2.830 1.00 0.00 S ATOM 0 H CYS A 15 -2.011 -4.681 3.287 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.341 -3.829 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.827 -2.580 3.275 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.134 -3.763 4.141 1.00 0.00 H new ATOM 173 N ASP A 16 1.405 -5.555 0.937 1.00 0.00 N ATOM 174 CA ASP A 16 2.460 -6.549 0.784 1.00 0.00 C ATOM 175 C ASP A 16 3.731 -6.109 1.503 1.00 0.00 C ATOM 176 O ASP A 16 4.662 -6.895 1.675 1.00 0.00 O ATOM 177 CB ASP A 16 2.755 -6.786 -0.698 1.00 0.00 C ATOM 178 CG ASP A 16 3.579 -8.038 -0.932 1.00 0.00 C ATOM 179 OD1 ASP A 16 3.017 -9.148 -0.821 1.00 0.00 O ATOM 180 OD2 ASP A 16 4.785 -7.907 -1.227 1.00 0.00 O ATOM 0 H ASP A 16 1.209 -5.015 0.094 1.00 0.00 H new ATOM 0 HA ASP A 16 2.115 -7.481 1.232 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.815 -6.866 -1.244 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.286 -5.924 -1.102 1.00 0.00 H new ATOM 185 N GLU A 17 3.762 -4.848 1.922 1.00 0.00 N ATOM 186 CA GLU A 17 4.920 -4.303 2.621 1.00 0.00 C ATOM 187 C GLU A 17 4.993 -4.836 4.049 1.00 0.00 C ATOM 188 O GLU A 17 6.056 -5.244 4.519 1.00 0.00 O ATOM 189 CB GLU A 17 4.861 -2.775 2.638 1.00 0.00 C ATOM 190 CG GLU A 17 4.555 -2.162 1.282 1.00 0.00 C ATOM 191 CD GLU A 17 5.729 -2.242 0.326 1.00 0.00 C ATOM 192 OE1 GLU A 17 6.878 -2.336 0.807 1.00 0.00 O ATOM 193 OE2 GLU A 17 5.500 -2.210 -0.901 1.00 0.00 O ATOM 0 H GLU A 17 2.999 -4.185 1.790 1.00 0.00 H new ATOM 0 HA GLU A 17 5.816 -4.618 2.087 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.100 -2.457 3.351 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.815 -2.387 2.996 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.698 -2.672 0.842 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.271 -1.118 1.415 1.00 0.00 H new ATOM 200 N CYS A 18 3.855 -4.830 4.736 1.00 0.00 N ATOM 201 CA CYS A 18 3.788 -5.311 6.110 1.00 0.00 C ATOM 202 C CYS A 18 2.726 -6.397 6.255 1.00 0.00 C ATOM 203 O CYS A 18 2.890 -7.341 7.027 1.00 0.00 O ATOM 204 CB CYS A 18 3.482 -4.154 7.063 1.00 0.00 C ATOM 205 SG CYS A 18 1.968 -3.230 6.649 1.00 0.00 S ATOM 0 H CYS A 18 2.966 -4.497 4.363 1.00 0.00 H new ATOM 0 HA CYS A 18 4.757 -5.738 6.366 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.390 -4.546 8.076 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.327 -3.465 7.064 1.00 0.00 H new ATOM 210 N GLY A 19 1.637 -6.257 5.505 1.00 0.00 N ATOM 211 CA GLY A 19 0.565 -7.233 5.564 1.00 0.00 C ATOM 212 C GLY A 19 -0.719 -6.651 6.122 1.00 0.00 C ATOM 213 O GLY A 19 -1.653 -7.384 6.448 1.00 0.00 O ATOM 0 H GLY A 19 1.478 -5.485 4.858 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.378 -7.624 4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.878 -8.075 6.182 1.00 0.00 H new ATOM 217 N LYS A 20 -0.767 -5.328 6.236 1.00 0.00 N ATOM 218 CA LYS A 20 -1.944 -4.646 6.759 1.00 0.00 C ATOM 219 C LYS A 20 -3.160 -4.903 5.874 1.00 0.00 C ATOM 220 O LYS A 20 -3.044 -5.495 4.801 1.00 0.00 O ATOM 221 CB LYS A 20 -1.685 -3.141 6.862 1.00 0.00 C ATOM 222 CG LYS A 20 -0.996 -2.730 8.151 1.00 0.00 C ATOM 223 CD LYS A 20 -1.995 -2.539 9.281 1.00 0.00 C ATOM 224 CE LYS A 20 -1.294 -2.315 10.612 1.00 0.00 C ATOM 225 NZ LYS A 20 -1.021 -3.597 11.318 1.00 0.00 N ATOM 0 H LYS A 20 -0.003 -4.706 5.973 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.149 -5.042 7.754 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.073 -2.827 6.017 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.634 -2.611 6.782 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.267 -3.490 8.433 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.445 -1.803 7.991 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.638 -1.687 9.059 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.639 -3.415 9.351 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.356 -1.786 10.444 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.911 -1.676 11.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.543 -3.401 12.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.918 -4.090 11.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.411 -4.196 10.726 1.00 0.00 H new ATOM 239 N ASN A 21 -4.324 -4.453 6.330 1.00 0.00 N ATOM 240 CA ASN A 21 -5.561 -4.634 5.578 1.00 0.00 C ATOM 241 C ASN A 21 -6.298 -3.308 5.415 1.00 0.00 C ATOM 242 O ASN A 21 -6.302 -2.472 6.320 1.00 0.00 O ATOM 243 CB ASN A 21 -6.465 -5.649 6.280 1.00 0.00 C ATOM 244 CG ASN A 21 -7.406 -6.348 5.318 1.00 0.00 C ATOM 245 OD1 ASN A 21 -8.330 -5.735 4.781 1.00 0.00 O ATOM 246 ND2 ASN A 21 -7.176 -7.636 5.096 1.00 0.00 N ATOM 0 H ASN A 21 -4.437 -3.961 7.216 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.303 -5.010 4.588 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.848 -6.392 6.785 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.047 -5.142 7.049 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.776 -8.159 4.458 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.399 -8.103 5.563 1.00 0.00 H new ATOM 253 N PHE A 22 -6.920 -3.122 4.256 1.00 0.00 N ATOM 254 CA PHE A 22 -7.661 -1.897 3.974 1.00 0.00 C ATOM 255 C PHE A 22 -8.822 -2.171 3.023 1.00 0.00 C ATOM 256 O PHE A 22 -8.617 -2.479 1.848 1.00 0.00 O ATOM 257 CB PHE A 22 -6.731 -0.842 3.371 1.00 0.00 C ATOM 258 CG PHE A 22 -5.466 -0.639 4.155 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.350 -1.424 3.910 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.392 0.336 5.137 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.185 -1.240 4.631 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.229 0.524 5.860 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.124 -0.264 5.606 1.00 0.00 C ATOM 0 H PHE A 22 -6.926 -3.803 3.497 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.065 -1.521 4.914 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.475 -1.135 2.353 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.265 0.106 3.306 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.391 -2.188 3.147 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.253 0.956 5.340 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.323 -1.859 4.432 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.185 1.287 6.623 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.214 -0.117 6.169 1.00 0.00 H new ATOM 273 N CYS A 23 -10.041 -2.056 3.539 1.00 0.00 N ATOM 274 CA CYS A 23 -11.236 -2.292 2.737 1.00 0.00 C ATOM 275 C CYS A 23 -11.201 -1.468 1.454 1.00 0.00 C ATOM 276 O CYS A 23 -11.604 -1.939 0.390 1.00 0.00 O ATOM 277 CB CYS A 23 -12.491 -1.952 3.542 1.00 0.00 C ATOM 278 SG CYS A 23 -14.028 -2.067 2.597 1.00 0.00 S ATOM 0 H CYS A 23 -10.228 -1.801 4.509 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.261 -3.348 2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.553 -2.623 4.399 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.394 -0.940 3.936 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.757 -2.065 1.326 1.00 0.00 H new ATOM 284 N TYR A 24 -10.719 -0.235 1.562 1.00 0.00 N ATOM 285 CA TYR A 24 -10.636 0.657 0.411 1.00 0.00 C ATOM 286 C TYR A 24 -9.184 0.887 0.004 1.00 0.00 C ATOM 287 O TYR A 24 -8.336 1.201 0.840 1.00 0.00 O ATOM 288 CB TYR A 24 -11.307 1.995 0.727 1.00 0.00 C ATOM 289 CG TYR A 24 -11.237 2.377 2.188 1.00 0.00 C ATOM 290 CD1 TYR A 24 -11.895 1.628 3.155 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.513 3.489 2.602 1.00 0.00 C ATOM 292 CE1 TYR A 24 -11.835 1.974 4.491 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.445 3.842 3.936 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.109 3.082 4.876 1.00 0.00 C ATOM 295 OH TYR A 24 -11.045 3.429 6.206 1.00 0.00 O ATOM 0 H TYR A 24 -10.380 0.170 2.435 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.157 0.184 -0.421 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.836 2.778 0.132 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.352 1.949 0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.464 0.760 2.857 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.994 4.088 1.868 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.353 1.381 5.230 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.876 4.708 4.241 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.493 4.232 6.308 1.00 0.00 H new ATOM 305 N ILE A 25 -8.906 0.728 -1.285 1.00 0.00 N ATOM 306 CA ILE A 25 -7.557 0.920 -1.804 1.00 0.00 C ATOM 307 C ILE A 25 -6.986 2.265 -1.367 1.00 0.00 C ATOM 308 O ILE A 25 -5.843 2.349 -0.919 1.00 0.00 O ATOM 309 CB ILE A 25 -7.529 0.839 -3.342 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.088 0.721 -3.842 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.208 2.057 -3.949 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.554 -0.694 -3.817 1.00 0.00 C ATOM 0 H ILE A 25 -9.596 0.467 -1.989 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.944 0.117 -1.394 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.076 -0.051 -3.654 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.033 1.104 -4.861 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.446 1.354 -3.229 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.180 1.985 -5.036 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.245 2.100 -3.615 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.687 2.960 -3.632 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.528 -0.702 -4.185 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.576 -1.073 -2.795 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.172 -1.328 -4.453 1.00 0.00 H new ATOM 324 N SER A 26 -7.790 3.314 -1.499 1.00 0.00 N ATOM 325 CA SER A 26 -7.364 4.656 -1.119 1.00 0.00 C ATOM 326 C SER A 26 -6.611 4.632 0.207 1.00 0.00 C ATOM 327 O SER A 26 -5.522 5.193 0.325 1.00 0.00 O ATOM 328 CB SER A 26 -8.574 5.588 -1.015 1.00 0.00 C ATOM 329 OG SER A 26 -8.931 6.103 -2.286 1.00 0.00 O ATOM 0 H SER A 26 -8.740 3.261 -1.866 1.00 0.00 H new ATOM 0 HA SER A 26 -6.692 5.029 -1.892 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.418 5.047 -0.588 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.347 6.410 -0.337 1.00 0.00 H new ATOM 0 HG SER A 26 -9.707 6.694 -2.193 1.00 0.00 H new ATOM 335 N ALA A 27 -7.200 3.979 1.203 1.00 0.00 N ATOM 336 CA ALA A 27 -6.585 3.879 2.521 1.00 0.00 C ATOM 337 C ALA A 27 -5.192 3.265 2.431 1.00 0.00 C ATOM 338 O ALA A 27 -4.220 3.827 2.938 1.00 0.00 O ATOM 339 CB ALA A 27 -7.465 3.061 3.454 1.00 0.00 C ATOM 0 H ALA A 27 -8.103 3.511 1.122 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.485 4.886 2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.993 2.995 4.434 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.438 3.542 3.551 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.595 2.059 3.046 1.00 0.00 H new ATOM 345 N LEU A 28 -5.101 2.108 1.784 1.00 0.00 N ATOM 346 CA LEU A 28 -3.825 1.417 1.628 1.00 0.00 C ATOM 347 C LEU A 28 -2.756 2.362 1.091 1.00 0.00 C ATOM 348 O LEU A 28 -1.639 2.409 1.607 1.00 0.00 O ATOM 349 CB LEU A 28 -3.983 0.220 0.688 1.00 0.00 C ATOM 350 CG LEU A 28 -2.695 -0.314 0.061 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.768 -0.865 1.132 1.00 0.00 C ATOM 352 CD2 LEU A 28 -3.011 -1.384 -0.975 1.00 0.00 C ATOM 0 H LEU A 28 -5.895 1.629 1.359 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.510 1.062 2.609 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.458 -0.591 1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.665 0.501 -0.114 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.188 0.511 -0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.857 -1.240 0.666 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.516 -0.073 1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.266 -1.677 1.662 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.083 -1.753 -1.411 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.540 -2.208 -0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.636 -0.958 -1.759 1.00 0.00 H new ATOM 364 N ARG A 29 -3.105 3.115 0.053 1.00 0.00 N ATOM 365 CA ARG A 29 -2.176 4.061 -0.553 1.00 0.00 C ATOM 366 C ARG A 29 -1.658 5.055 0.483 1.00 0.00 C ATOM 367 O ARG A 29 -0.469 5.374 0.511 1.00 0.00 O ATOM 368 CB ARG A 29 -2.853 4.810 -1.701 1.00 0.00 C ATOM 369 CG ARG A 29 -3.516 3.896 -2.718 1.00 0.00 C ATOM 370 CD ARG A 29 -2.486 3.135 -3.538 1.00 0.00 C ATOM 371 NE ARG A 29 -1.591 4.033 -4.262 1.00 0.00 N ATOM 372 CZ ARG A 29 -0.425 3.654 -4.772 1.00 0.00 C ATOM 373 NH1 ARG A 29 -0.015 2.399 -4.639 1.00 0.00 N ATOM 374 NH2 ARG A 29 0.335 4.529 -5.418 1.00 0.00 N ATOM 0 H ARG A 29 -4.025 3.088 -0.386 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.329 3.498 -0.946 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.603 5.486 -1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.111 5.427 -2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.167 3.189 -2.204 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.147 4.486 -3.382 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.901 2.493 -2.879 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.997 2.483 -4.247 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.877 5.005 -4.383 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.596 1.722 -4.144 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.881 2.111 -5.032 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.024 5.495 -5.524 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.230 4.236 -5.809 1.00 0.00 H new ATOM 388 N ILE A 30 -2.559 5.540 1.331 1.00 0.00 N ATOM 389 CA ILE A 30 -2.193 6.497 2.368 1.00 0.00 C ATOM 390 C ILE A 30 -1.269 5.862 3.401 1.00 0.00 C ATOM 391 O ILE A 30 -0.321 6.491 3.872 1.00 0.00 O ATOM 392 CB ILE A 30 -3.438 7.055 3.083 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.330 7.805 2.092 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.026 7.967 4.229 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.749 7.994 2.579 1.00 0.00 C ATOM 0 H ILE A 30 -3.547 5.286 1.320 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.671 7.316 1.872 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.007 6.221 3.494 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.891 8.782 1.888 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.348 7.261 1.148 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.917 8.354 4.725 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.428 7.404 4.945 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.438 8.798 3.839 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.323 8.533 1.826 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.206 7.020 2.756 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.742 8.565 3.507 1.00 0.00 H new ATOM 407 N HIS A 31 -1.550 4.610 3.748 1.00 0.00 N ATOM 408 CA HIS A 31 -0.742 3.887 4.724 1.00 0.00 C ATOM 409 C HIS A 31 0.652 3.606 4.173 1.00 0.00 C ATOM 410 O HIS A 31 1.651 3.775 4.872 1.00 0.00 O ATOM 411 CB HIS A 31 -1.425 2.575 5.112 1.00 0.00 C ATOM 412 CG HIS A 31 -0.470 1.513 5.562 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.112 1.506 6.812 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.003 0.418 4.923 1.00 0.00 C ATOM 415 CE1 HIS A 31 0.903 0.454 6.921 1.00 0.00 C ATOM 416 NE2 HIS A 31 0.854 -0.223 5.788 1.00 0.00 N ATOM 0 H HIS A 31 -2.331 4.075 3.368 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.643 4.512 5.612 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.141 2.770 5.910 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.992 2.204 4.258 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.044 2.204 7.539 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.243 0.106 3.919 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.490 0.192 7.789 1.00 0.00 H new ATOM 424 N GLN A 32 0.711 3.174 2.917 1.00 0.00 N ATOM 425 CA GLN A 32 1.983 2.868 2.274 1.00 0.00 C ATOM 426 C GLN A 32 3.000 3.976 2.524 1.00 0.00 C ATOM 427 O GLN A 32 4.197 3.717 2.648 1.00 0.00 O ATOM 428 CB GLN A 32 1.784 2.671 0.770 1.00 0.00 C ATOM 429 CG GLN A 32 1.230 1.304 0.403 1.00 0.00 C ATOM 430 CD GLN A 32 1.459 0.953 -1.054 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.674 1.557 -1.939 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 2.331 0.148 -1.381 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.107 3.028 2.325 1.00 0.00 H new ATOM 0 HA GLN A 32 2.367 1.944 2.706 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.107 3.440 0.398 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.739 2.815 0.264 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.696 0.546 1.033 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.161 1.281 0.615 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.912 -0.293 -0.668 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.473 -0.078 -2.365 1.00 0.00 H new ATOM 441 N ARG A 33 2.516 5.211 2.597 1.00 0.00 N ATOM 442 CA ARG A 33 3.383 6.360 2.830 1.00 0.00 C ATOM 443 C ARG A 33 4.416 6.050 3.911 1.00 0.00 C ATOM 444 O ARG A 33 5.596 6.369 3.766 1.00 0.00 O ATOM 445 CB ARG A 33 2.553 7.579 3.237 1.00 0.00 C ATOM 446 CG ARG A 33 1.618 8.070 2.145 1.00 0.00 C ATOM 447 CD ARG A 33 0.650 9.119 2.670 1.00 0.00 C ATOM 448 NE ARG A 33 1.234 10.457 2.662 1.00 0.00 N ATOM 449 CZ ARG A 33 2.008 10.928 3.634 1.00 0.00 C ATOM 450 NH1 ARG A 33 2.288 10.172 4.686 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.502 12.156 3.553 1.00 0.00 N ATOM 0 H ARG A 33 1.527 5.442 2.498 1.00 0.00 H new ATOM 0 HA ARG A 33 3.909 6.582 1.901 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.966 7.330 4.121 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.226 8.389 3.519 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.202 8.490 1.326 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.058 7.228 1.738 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.254 9.115 2.061 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.351 8.860 3.686 1.00 0.00 H new ATOM 0 HE ARG A 33 1.037 11.064 1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.909 9.227 4.750 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.882 10.535 5.431 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.288 12.740 2.744 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.096 12.517 4.299 1.00 0.00 H new ATOM 465 N VAL A 34 3.962 5.428 4.995 1.00 0.00 N ATOM 466 CA VAL A 34 4.846 5.075 6.099 1.00 0.00 C ATOM 467 C VAL A 34 6.012 4.220 5.618 1.00 0.00 C ATOM 468 O VAL A 34 7.136 4.354 6.103 1.00 0.00 O ATOM 469 CB VAL A 34 4.087 4.316 7.204 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.789 5.030 7.548 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.819 2.881 6.776 1.00 0.00 C ATOM 0 H VAL A 34 2.988 5.159 5.132 1.00 0.00 H new ATOM 0 HA VAL A 34 5.230 6.009 6.508 1.00 0.00 H new ATOM 0 HB VAL A 34 4.709 4.294 8.099 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.267 4.479 8.330 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.010 6.038 7.900 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.158 5.086 6.661 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.282 2.359 7.568 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.217 2.879 5.867 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.766 2.375 6.585 1.00 0.00 H new ATOM 481 N HIS A 35 5.738 3.339 4.661 1.00 0.00 N ATOM 482 CA HIS A 35 6.765 2.461 4.113 1.00 0.00 C ATOM 483 C HIS A 35 7.755 3.249 3.260 1.00 0.00 C ATOM 484 O HIS A 35 8.943 2.932 3.218 1.00 0.00 O ATOM 485 CB HIS A 35 6.125 1.352 3.278 1.00 0.00 C ATOM 486 CG HIS A 35 5.473 0.283 4.101 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.185 -0.673 4.793 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.166 0.025 4.341 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.344 -1.475 5.422 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.112 -1.072 5.165 1.00 0.00 N ATOM 0 H HIS A 35 4.813 3.214 4.249 1.00 0.00 H new ATOM 0 HA HIS A 35 7.307 2.012 4.946 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.381 1.792 2.614 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.888 0.898 2.646 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.202 -0.749 4.816 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.323 0.579 3.956 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.617 -2.317 6.041 1.00 0.00 H new ATOM 498 N MET A 36 7.256 4.277 2.581 1.00 0.00 N ATOM 499 CA MET A 36 8.097 5.110 1.729 1.00 0.00 C ATOM 500 C MET A 36 9.245 5.719 2.528 1.00 0.00 C ATOM 501 O MET A 36 9.072 6.113 3.681 1.00 0.00 O ATOM 502 CB MET A 36 7.265 6.219 1.083 1.00 0.00 C ATOM 503 CG MET A 36 6.125 5.701 0.222 1.00 0.00 C ATOM 504 SD MET A 36 5.577 6.904 -1.003 1.00 0.00 S ATOM 505 CE MET A 36 5.039 8.245 0.056 1.00 0.00 C ATOM 0 H MET A 36 6.274 4.553 2.604 1.00 0.00 H new ATOM 0 HA MET A 36 8.517 4.478 0.946 1.00 0.00 H new ATOM 0 HB2 MET A 36 6.857 6.858 1.866 1.00 0.00 H new ATOM 0 HB3 MET A 36 7.918 6.842 0.471 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.443 4.791 -0.286 1.00 0.00 H new ATOM 0 HG3 MET A 36 5.285 5.432 0.862 1.00 0.00 H new ATOM 0 HE1 MET A 36 3.956 8.351 -0.013 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.318 8.028 1.087 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.515 9.173 -0.261 1.00 0.00 H new ATOM 515 N GLY A 37 10.419 5.793 1.908 1.00 0.00 N ATOM 516 CA GLY A 37 11.578 6.355 2.577 1.00 0.00 C ATOM 517 C GLY A 37 12.660 6.778 1.604 1.00 0.00 C ATOM 518 O GLY A 37 13.682 6.104 1.472 1.00 0.00 O ATOM 0 H GLY A 37 10.588 5.474 0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.270 7.216 3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.985 5.620 3.271 1.00 0.00 H new ATOM 522 N GLU A 38 12.436 7.896 0.921 1.00 0.00 N ATOM 523 CA GLU A 38 13.401 8.405 -0.047 1.00 0.00 C ATOM 524 C GLU A 38 13.320 9.926 -0.147 1.00 0.00 C ATOM 525 O GLU A 38 12.342 10.537 0.284 1.00 0.00 O ATOM 526 CB GLU A 38 13.157 7.779 -1.422 1.00 0.00 C ATOM 527 CG GLU A 38 14.411 7.669 -2.272 1.00 0.00 C ATOM 528 CD GLU A 38 14.215 6.786 -3.489 1.00 0.00 C ATOM 529 OE1 GLU A 38 14.382 5.555 -3.362 1.00 0.00 O ATOM 530 OE2 GLU A 38 13.896 7.326 -4.568 1.00 0.00 O ATOM 0 H GLU A 38 11.596 8.466 1.020 1.00 0.00 H new ATOM 0 HA GLU A 38 14.399 8.133 0.296 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.730 6.785 -1.289 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.417 8.374 -1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.715 8.665 -2.595 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.223 7.269 -1.665 1.00 0.00 H new ATOM 537 N LYS A 39 14.356 10.531 -0.718 1.00 0.00 N ATOM 538 CA LYS A 39 14.404 11.980 -0.877 1.00 0.00 C ATOM 539 C LYS A 39 13.478 12.435 -2.000 1.00 0.00 C ATOM 540 O LYS A 39 12.568 13.235 -1.780 1.00 0.00 O ATOM 541 CB LYS A 39 15.837 12.434 -1.166 1.00 0.00 C ATOM 542 CG LYS A 39 16.742 12.403 0.053 1.00 0.00 C ATOM 543 CD LYS A 39 17.414 11.049 0.214 1.00 0.00 C ATOM 544 CE LYS A 39 18.552 10.870 -0.780 1.00 0.00 C ATOM 545 NZ LYS A 39 19.819 11.478 -0.287 1.00 0.00 N ATOM 0 H LYS A 39 15.174 10.040 -1.079 1.00 0.00 H new ATOM 0 HA LYS A 39 14.066 12.435 0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.262 11.795 -1.940 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.814 13.448 -1.566 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.502 13.179 -0.037 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.159 12.630 0.946 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.798 10.950 1.230 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.678 10.257 0.073 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.708 9.807 -0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.278 11.324 -1.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.570 11.335 -0.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.678 12.497 -0.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 20.095 11.027 0.609 1.00 0.00 H new ATOM 559 N CYS A 40 13.716 11.921 -3.201 1.00 0.00 N ATOM 560 CA CYS A 40 12.902 12.275 -4.359 1.00 0.00 C ATOM 561 C CYS A 40 11.930 11.152 -4.705 1.00 0.00 C ATOM 562 O CYS A 40 12.342 10.063 -5.105 1.00 0.00 O ATOM 563 CB CYS A 40 13.796 12.581 -5.562 1.00 0.00 C ATOM 564 SG CYS A 40 14.656 14.168 -5.457 1.00 0.00 S ATOM 0 H CYS A 40 14.465 11.258 -3.399 1.00 0.00 H new ATOM 0 HA CYS A 40 12.325 13.165 -4.108 1.00 0.00 H new ATOM 0 HB2 CYS A 40 14.534 11.786 -5.664 1.00 0.00 H new ATOM 0 HB3 CYS A 40 13.187 12.569 -6.466 1.00 0.00 H new ATOM 0 HG CYS A 40 15.388 14.336 -6.518 1.00 0.00 H new ATOM 570 N SER A 41 10.639 11.424 -4.546 1.00 0.00 N ATOM 571 CA SER A 41 9.608 10.434 -4.836 1.00 0.00 C ATOM 572 C SER A 41 9.375 10.317 -6.339 1.00 0.00 C ATOM 573 O SER A 41 8.634 11.104 -6.927 1.00 0.00 O ATOM 574 CB SER A 41 8.301 10.806 -4.133 1.00 0.00 C ATOM 575 OG SER A 41 8.364 10.509 -2.749 1.00 0.00 O ATOM 0 H SER A 41 10.282 12.321 -4.218 1.00 0.00 H new ATOM 0 HA SER A 41 9.951 9.469 -4.463 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.100 11.868 -4.271 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.473 10.263 -4.587 1.00 0.00 H new ATOM 0 HG SER A 41 7.518 10.757 -2.322 1.00 0.00 H new ATOM 581 N GLY A 42 10.013 9.327 -6.956 1.00 0.00 N ATOM 582 CA GLY A 42 9.863 9.124 -8.385 1.00 0.00 C ATOM 583 C GLY A 42 10.066 10.401 -9.176 1.00 0.00 C ATOM 584 O GLY A 42 10.351 11.462 -8.621 1.00 0.00 O ATOM 0 H GLY A 42 10.631 8.662 -6.491 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.581 8.375 -8.720 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.869 8.727 -8.590 1.00 0.00 H new ATOM 588 N PRO A 43 9.919 10.308 -10.506 1.00 0.00 N ATOM 589 CA PRO A 43 10.084 11.455 -11.403 1.00 0.00 C ATOM 590 C PRO A 43 8.961 12.476 -11.253 1.00 0.00 C ATOM 591 O PRO A 43 7.824 12.225 -11.652 1.00 0.00 O ATOM 592 CB PRO A 43 10.048 10.823 -12.797 1.00 0.00 C ATOM 593 CG PRO A 43 9.269 9.565 -12.623 1.00 0.00 C ATOM 594 CD PRO A 43 9.579 9.075 -11.236 1.00 0.00 C ATOM 0 HA PRO A 43 11.000 12.007 -11.193 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.573 11.486 -13.520 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.053 10.618 -13.165 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.201 9.747 -12.743 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.552 8.824 -13.371 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.725 8.566 -10.789 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.407 8.367 -11.236 1.00 0.00 H new ATOM 602 N SER A 44 9.288 13.627 -10.674 1.00 0.00 N ATOM 603 CA SER A 44 8.305 14.684 -10.467 1.00 0.00 C ATOM 604 C SER A 44 8.220 15.593 -11.690 1.00 0.00 C ATOM 605 O SER A 44 9.229 16.125 -12.153 1.00 0.00 O ATOM 606 CB SER A 44 8.664 15.508 -9.229 1.00 0.00 C ATOM 607 OG SER A 44 9.686 16.446 -9.519 1.00 0.00 O ATOM 0 H SER A 44 10.225 13.851 -10.340 1.00 0.00 H new ATOM 0 HA SER A 44 7.332 14.217 -10.314 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.779 16.031 -8.867 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.992 14.844 -8.429 1.00 0.00 H new ATOM 0 HG SER A 44 9.944 16.368 -10.461 1.00 0.00 H new ATOM 613 N SER A 45 7.008 15.766 -12.207 1.00 0.00 N ATOM 614 CA SER A 45 6.790 16.608 -13.378 1.00 0.00 C ATOM 615 C SER A 45 5.748 17.684 -13.088 1.00 0.00 C ATOM 616 O SER A 45 4.567 17.517 -13.387 1.00 0.00 O ATOM 617 CB SER A 45 6.343 15.756 -14.568 1.00 0.00 C ATOM 618 OG SER A 45 6.516 16.454 -15.789 1.00 0.00 O ATOM 0 H SER A 45 6.162 15.335 -11.834 1.00 0.00 H new ATOM 0 HA SER A 45 7.732 17.097 -13.624 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.916 14.829 -14.591 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.295 15.480 -14.449 1.00 0.00 H new ATOM 0 HG SER A 45 6.225 15.888 -16.534 1.00 0.00 H new ATOM 624 N GLY A 46 6.197 18.790 -12.502 1.00 0.00 N ATOM 625 CA GLY A 46 5.292 19.878 -12.180 1.00 0.00 C ATOM 626 C GLY A 46 4.898 19.891 -10.716 1.00 0.00 C ATOM 627 O GLY A 46 4.593 18.833 -10.169 1.00 0.00 O ATOM 0 H GLY A 46 7.171 18.952 -12.245 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.765 20.827 -12.434 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.395 19.794 -12.794 1.00 0.00 H new TER 631 GLY A 46 HETATM 632 ZN ZN A 181 2.160 -1.645 5.027 1.00 0.00 ZN