USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 301 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 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 180:sc= 0 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 9 LYS NZ :NH3+ -134:sc= -0.266 (180deg=-1.91!) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -157:sc= -0.0779 (180deg=-0.453) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -114:sc= 0.0489 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -4.04! C(o=-4.8!,f=-4!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 34 THR OG1 : rot 40:sc= 0.976 USER MOD Single : A 37 ASN : amide:sc= -6.09! C(o=-6.1!,f=-10!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.909 -12.860 -18.278 1.00 0.00 N ATOM 2 CA GLY A 1 18.243 -13.462 -17.139 1.00 0.00 C ATOM 3 C GLY A 1 16.835 -13.920 -17.466 1.00 0.00 C ATOM 4 O GLY A 1 15.910 -13.110 -17.529 1.00 0.00 O ATOM 0 H1 GLY A 1 19.867 -12.564 -18.003 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.969 -13.553 -19.051 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.369 -12.031 -18.598 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.827 -14.313 -16.789 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.207 -12.742 -16.321 1.00 0.00 H new ATOM 8 N SER A 2 16.672 -15.222 -17.677 1.00 0.00 N ATOM 9 CA SER A 2 15.368 -15.786 -18.005 1.00 0.00 C ATOM 10 C SER A 2 14.299 -15.278 -17.043 1.00 0.00 C ATOM 11 O SER A 2 13.315 -14.665 -17.458 1.00 0.00 O ATOM 12 CB SER A 2 15.424 -17.315 -17.962 1.00 0.00 C ATOM 13 OG SER A 2 14.155 -17.880 -18.241 1.00 0.00 O ATOM 0 H SER A 2 17.427 -15.906 -17.627 1.00 0.00 H new ATOM 0 HA SER A 2 15.105 -15.467 -19.014 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.153 -17.676 -18.687 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.763 -17.642 -16.979 1.00 0.00 H new ATOM 0 HG SER A 2 14.218 -18.857 -18.209 1.00 0.00 H new ATOM 19 N SER A 3 14.499 -15.539 -15.755 1.00 0.00 N ATOM 20 CA SER A 3 13.551 -15.112 -14.732 1.00 0.00 C ATOM 21 C SER A 3 14.083 -15.418 -13.336 1.00 0.00 C ATOM 22 O SER A 3 15.089 -16.110 -13.181 1.00 0.00 O ATOM 23 CB SER A 3 12.201 -15.802 -14.939 1.00 0.00 C ATOM 24 OG SER A 3 12.278 -17.179 -14.616 1.00 0.00 O ATOM 0 H SER A 3 15.309 -16.044 -15.395 1.00 0.00 H new ATOM 0 HA SER A 3 13.418 -14.034 -14.822 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.444 -15.321 -14.319 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.884 -15.685 -15.976 1.00 0.00 H new ATOM 0 HG SER A 3 11.403 -17.597 -14.755 1.00 0.00 H new ATOM 30 N GLY A 4 13.400 -14.898 -12.321 1.00 0.00 N ATOM 31 CA GLY A 4 13.818 -15.126 -10.950 1.00 0.00 C ATOM 32 C GLY A 4 12.735 -14.780 -9.948 1.00 0.00 C ATOM 33 O GLY A 4 12.985 -14.073 -8.972 1.00 0.00 O ATOM 0 H GLY A 4 12.564 -14.323 -12.424 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.100 -16.172 -10.829 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.706 -14.530 -10.740 1.00 0.00 H new ATOM 37 N SER A 5 11.526 -15.277 -10.190 1.00 0.00 N ATOM 38 CA SER A 5 10.399 -15.011 -9.304 1.00 0.00 C ATOM 39 C SER A 5 9.378 -16.144 -9.369 1.00 0.00 C ATOM 40 O SER A 5 9.338 -16.903 -10.337 1.00 0.00 O ATOM 41 CB SER A 5 9.731 -13.686 -9.677 1.00 0.00 C ATOM 42 OG SER A 5 9.124 -13.086 -8.546 1.00 0.00 O ATOM 0 H SER A 5 11.302 -15.866 -10.992 1.00 0.00 H new ATOM 0 HA SER A 5 10.778 -14.944 -8.284 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.472 -13.007 -10.099 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.980 -13.858 -10.448 1.00 0.00 H new ATOM 0 HG SER A 5 8.705 -12.240 -8.810 1.00 0.00 H new ATOM 48 N SER A 6 8.555 -16.250 -8.331 1.00 0.00 N ATOM 49 CA SER A 6 7.537 -17.292 -8.267 1.00 0.00 C ATOM 50 C SER A 6 6.146 -16.683 -8.116 1.00 0.00 C ATOM 51 O SER A 6 5.321 -17.175 -7.347 1.00 0.00 O ATOM 52 CB SER A 6 7.820 -18.241 -7.101 1.00 0.00 C ATOM 53 OG SER A 6 9.026 -18.956 -7.307 1.00 0.00 O ATOM 0 H SER A 6 8.573 -15.627 -7.523 1.00 0.00 H new ATOM 0 HA SER A 6 7.569 -17.855 -9.200 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.884 -17.673 -6.173 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.993 -18.942 -6.989 1.00 0.00 H new ATOM 0 HG SER A 6 9.185 -19.554 -6.547 1.00 0.00 H new ATOM 59 N GLY A 7 5.894 -15.608 -8.856 1.00 0.00 N ATOM 60 CA GLY A 7 4.603 -14.948 -8.790 1.00 0.00 C ATOM 61 C GLY A 7 4.706 -13.519 -8.295 1.00 0.00 C ATOM 62 O GLY A 7 4.943 -12.600 -9.078 1.00 0.00 O ATOM 0 H GLY A 7 6.561 -15.182 -9.500 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.144 -14.954 -9.779 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.944 -15.511 -8.129 1.00 0.00 H new ATOM 66 N GLU A 8 4.526 -13.332 -6.991 1.00 0.00 N ATOM 67 CA GLU A 8 4.599 -12.004 -6.394 1.00 0.00 C ATOM 68 C GLU A 8 3.711 -11.019 -7.149 1.00 0.00 C ATOM 69 O GLU A 8 4.095 -9.873 -7.385 1.00 0.00 O ATOM 70 CB GLU A 8 6.044 -11.502 -6.386 1.00 0.00 C ATOM 71 CG GLU A 8 6.262 -10.288 -5.498 1.00 0.00 C ATOM 72 CD GLU A 8 7.567 -9.576 -5.794 1.00 0.00 C ATOM 73 OE1 GLU A 8 7.761 -9.146 -6.950 1.00 0.00 O ATOM 74 OE2 GLU A 8 8.396 -9.448 -4.868 1.00 0.00 O ATOM 0 H GLU A 8 4.329 -14.082 -6.329 1.00 0.00 H new ATOM 0 HA GLU A 8 4.242 -12.076 -5.367 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.698 -12.308 -6.052 1.00 0.00 H new ATOM 0 HB3 GLU A 8 6.339 -11.254 -7.405 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.434 -9.592 -5.631 1.00 0.00 H new ATOM 0 HG3 GLU A 8 6.251 -10.600 -4.454 1.00 0.00 H new ATOM 81 N LYS A 9 2.521 -11.473 -7.526 1.00 0.00 N ATOM 82 CA LYS A 9 1.576 -10.634 -8.254 1.00 0.00 C ATOM 83 C LYS A 9 0.615 -9.939 -7.295 1.00 0.00 C ATOM 84 O LYS A 9 -0.590 -9.877 -7.544 1.00 0.00 O ATOM 85 CB LYS A 9 0.789 -11.473 -9.263 1.00 0.00 C ATOM 86 CG LYS A 9 0.062 -10.644 -10.308 1.00 0.00 C ATOM 87 CD LYS A 9 -0.632 -11.525 -11.334 1.00 0.00 C ATOM 88 CE LYS A 9 -1.989 -11.997 -10.835 1.00 0.00 C ATOM 89 NZ LYS A 9 -1.872 -13.197 -9.962 1.00 0.00 N ATOM 0 H LYS A 9 2.187 -12.419 -7.339 1.00 0.00 H new ATOM 0 HA LYS A 9 2.143 -9.872 -8.789 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.473 -12.157 -9.765 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.063 -12.084 -8.727 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.673 -10.004 -9.820 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.772 -9.987 -10.811 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.757 -10.972 -12.265 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.005 -12.388 -11.558 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.473 -11.192 -10.282 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.629 -12.228 -11.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.584 -13.901 -10.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.921 -13.607 -10.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.029 -12.922 -8.971 1.00 0.00 H new ATOM 103 N LEU A 10 1.155 -9.415 -6.200 1.00 0.00 N ATOM 104 CA LEU A 10 0.345 -8.722 -5.204 1.00 0.00 C ATOM 105 C LEU A 10 0.431 -7.211 -5.388 1.00 0.00 C ATOM 106 O LEU A 10 1.434 -6.690 -5.878 1.00 0.00 O ATOM 107 CB LEU A 10 0.800 -9.102 -3.794 1.00 0.00 C ATOM 108 CG LEU A 10 0.729 -10.589 -3.444 1.00 0.00 C ATOM 109 CD1 LEU A 10 1.428 -10.860 -2.121 1.00 0.00 C ATOM 110 CD2 LEU A 10 -0.719 -11.056 -3.389 1.00 0.00 C ATOM 0 H LEU A 10 2.150 -9.457 -5.979 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.693 -9.027 -5.339 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.829 -8.767 -3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.192 -8.551 -3.077 1.00 0.00 H new ATOM 0 HG LEU A 10 1.242 -11.151 -4.225 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.367 -11.923 -1.888 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.474 -10.564 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.944 -10.287 -1.330 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.750 -12.116 -3.139 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.256 -10.488 -2.629 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.189 -10.898 -4.360 1.00 0.00 H new ATOM 122 N HIS A 11 -0.627 -6.510 -4.991 1.00 0.00 N ATOM 123 CA HIS A 11 -0.670 -5.057 -5.110 1.00 0.00 C ATOM 124 C HIS A 11 0.210 -4.399 -4.051 1.00 0.00 C ATOM 125 O HIS A 11 0.400 -4.943 -2.964 1.00 0.00 O ATOM 126 CB HIS A 11 -2.108 -4.556 -4.978 1.00 0.00 C ATOM 127 CG HIS A 11 -2.902 -4.673 -6.242 1.00 0.00 C ATOM 128 ND1 HIS A 11 -2.932 -3.688 -7.206 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.696 -5.669 -6.700 1.00 0.00 C ATOM 130 CE1 HIS A 11 -3.712 -4.071 -8.201 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.188 -5.271 -7.918 1.00 0.00 N ATOM 0 H HIS A 11 -1.465 -6.925 -4.584 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.288 -4.786 -6.094 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.609 -5.119 -4.191 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.093 -3.512 -4.664 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.904 -6.603 -6.200 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.924 -3.501 -9.093 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.818 -5.813 -8.509 1.00 0.00 H new ATOM 139 N GLU A 12 0.744 -3.226 -4.377 1.00 0.00 N ATOM 140 CA GLU A 12 1.605 -2.496 -3.454 1.00 0.00 C ATOM 141 C GLU A 12 1.368 -0.993 -3.563 1.00 0.00 C ATOM 142 O GLU A 12 0.806 -0.511 -4.547 1.00 0.00 O ATOM 143 CB GLU A 12 3.075 -2.814 -3.733 1.00 0.00 C ATOM 144 CG GLU A 12 3.633 -2.096 -4.950 1.00 0.00 C ATOM 145 CD GLU A 12 5.054 -2.513 -5.274 1.00 0.00 C ATOM 146 OE1 GLU A 12 5.915 -2.432 -4.373 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.306 -2.920 -6.427 1.00 0.00 O ATOM 0 H GLU A 12 0.596 -2.761 -5.273 1.00 0.00 H new ATOM 0 HA GLU A 12 1.359 -2.812 -2.440 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.668 -2.545 -2.859 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.185 -3.889 -3.874 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.994 -2.297 -5.810 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.605 -1.020 -4.777 1.00 0.00 H new ATOM 154 N CYS A 13 1.801 -0.256 -2.545 1.00 0.00 N ATOM 155 CA CYS A 13 1.636 1.192 -2.524 1.00 0.00 C ATOM 156 C CYS A 13 2.541 1.857 -3.557 1.00 0.00 C ATOM 157 O CYS A 13 3.368 1.200 -4.188 1.00 0.00 O ATOM 158 CB CYS A 13 1.947 1.741 -1.130 1.00 0.00 C ATOM 159 SG CYS A 13 1.154 3.341 -0.768 1.00 0.00 S ATOM 0 H CYS A 13 2.269 -0.639 -1.724 1.00 0.00 H new ATOM 0 HA CYS A 13 0.600 1.419 -2.774 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.628 1.012 -0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.027 1.851 -1.027 1.00 0.00 H new ATOM 164 N SER A 14 2.377 3.166 -3.725 1.00 0.00 N ATOM 165 CA SER A 14 3.175 3.920 -4.684 1.00 0.00 C ATOM 166 C SER A 14 4.158 4.841 -3.967 1.00 0.00 C ATOM 167 O SER A 14 5.247 5.115 -4.470 1.00 0.00 O ATOM 168 CB SER A 14 2.268 4.739 -5.603 1.00 0.00 C ATOM 169 OG SER A 14 1.617 3.909 -6.549 1.00 0.00 O ATOM 0 H SER A 14 1.698 3.726 -3.209 1.00 0.00 H new ATOM 0 HA SER A 14 3.742 3.210 -5.286 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.525 5.269 -5.007 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.858 5.494 -6.122 1.00 0.00 H new ATOM 0 HG SER A 14 1.042 4.456 -7.123 1.00 0.00 H new ATOM 175 N GLU A 15 3.763 5.316 -2.790 1.00 0.00 N ATOM 176 CA GLU A 15 4.608 6.207 -2.004 1.00 0.00 C ATOM 177 C GLU A 15 5.565 5.411 -1.120 1.00 0.00 C ATOM 178 O GLU A 15 6.765 5.687 -1.079 1.00 0.00 O ATOM 179 CB GLU A 15 3.748 7.131 -1.139 1.00 0.00 C ATOM 180 CG GLU A 15 3.345 8.418 -1.840 1.00 0.00 C ATOM 181 CD GLU A 15 4.531 9.163 -2.420 1.00 0.00 C ATOM 182 OE1 GLU A 15 5.165 9.941 -1.677 1.00 0.00 O ATOM 183 OE2 GLU A 15 4.825 8.968 -3.618 1.00 0.00 O ATOM 0 H GLU A 15 2.864 5.099 -2.360 1.00 0.00 H new ATOM 0 HA GLU A 15 5.196 6.811 -2.695 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.849 6.596 -0.834 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.296 7.378 -0.230 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.640 8.187 -2.639 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.825 9.065 -1.133 1.00 0.00 H new ATOM 190 N CYS A 16 5.026 4.423 -0.414 1.00 0.00 N ATOM 191 CA CYS A 16 5.829 3.587 0.469 1.00 0.00 C ATOM 192 C CYS A 16 6.199 2.273 -0.213 1.00 0.00 C ATOM 193 O CYS A 16 7.124 1.580 0.212 1.00 0.00 O ATOM 194 CB CYS A 16 5.070 3.305 1.768 1.00 0.00 C ATOM 195 SG CYS A 16 3.620 2.222 1.561 1.00 0.00 S ATOM 0 H CYS A 16 4.035 4.182 -0.437 1.00 0.00 H new ATOM 0 HA CYS A 16 6.748 4.125 0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.753 2.847 2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.745 4.252 2.199 1.00 0.00 H new ATOM 200 N ARG A 17 5.470 1.937 -1.272 1.00 0.00 N ATOM 201 CA ARG A 17 5.721 0.706 -2.012 1.00 0.00 C ATOM 202 C ARG A 17 5.544 -0.514 -1.114 1.00 0.00 C ATOM 203 O ARG A 17 6.322 -1.466 -1.180 1.00 0.00 O ATOM 204 CB ARG A 17 7.132 0.719 -2.602 1.00 0.00 C ATOM 205 CG ARG A 17 7.371 1.852 -3.586 1.00 0.00 C ATOM 206 CD ARG A 17 6.593 1.644 -4.875 1.00 0.00 C ATOM 207 NE ARG A 17 7.309 0.786 -5.815 1.00 0.00 N ATOM 208 CZ ARG A 17 8.341 1.195 -6.544 1.00 0.00 C ATOM 209 NH1 ARG A 17 8.775 2.444 -6.443 1.00 0.00 N ATOM 210 NH2 ARG A 17 8.941 0.354 -7.377 1.00 0.00 N ATOM 0 H ARG A 17 4.701 2.499 -1.637 1.00 0.00 H new ATOM 0 HA ARG A 17 4.996 0.646 -2.824 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.855 0.796 -1.790 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.316 -0.231 -3.104 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.077 2.798 -3.131 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.435 1.923 -3.810 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.624 1.201 -4.646 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.399 2.610 -5.341 1.00 0.00 H new ATOM 0 HE ARG A 17 7.000 -0.181 -5.917 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.316 3.093 -5.804 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.568 2.755 -7.004 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.610 -0.607 -7.458 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.734 0.669 -7.937 1.00 0.00 H new ATOM 224 N LYS A 18 4.515 -0.479 -0.273 1.00 0.00 N ATOM 225 CA LYS A 18 4.235 -1.582 0.639 1.00 0.00 C ATOM 226 C LYS A 18 3.210 -2.538 0.038 1.00 0.00 C ATOM 227 O LYS A 18 2.205 -2.110 -0.533 1.00 0.00 O ATOM 228 CB LYS A 18 3.723 -1.045 1.978 1.00 0.00 C ATOM 229 CG LYS A 18 3.790 -2.061 3.106 1.00 0.00 C ATOM 230 CD LYS A 18 3.188 -1.510 4.388 1.00 0.00 C ATOM 231 CE LYS A 18 2.865 -2.623 5.374 1.00 0.00 C ATOM 232 NZ LYS A 18 1.793 -3.522 4.864 1.00 0.00 N ATOM 0 H LYS A 18 3.862 0.301 -0.204 1.00 0.00 H new ATOM 0 HA LYS A 18 5.163 -2.129 0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.307 -0.167 2.255 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.691 -0.716 1.857 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.259 -2.967 2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.828 -2.343 3.282 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.884 -0.807 4.846 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.280 -0.953 4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.765 -3.206 5.571 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.553 -2.188 6.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.332 -4.002 5.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.088 -2.961 4.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.209 -4.232 4.228 1.00 0.00 H new ATOM 246 N THR A 19 3.469 -3.835 0.170 1.00 0.00 N ATOM 247 CA THR A 19 2.569 -4.852 -0.360 1.00 0.00 C ATOM 248 C THR A 19 1.412 -5.115 0.597 1.00 0.00 C ATOM 249 O THR A 19 1.513 -4.852 1.795 1.00 0.00 O ATOM 250 CB THR A 19 3.311 -6.175 -0.627 1.00 0.00 C ATOM 251 OG1 THR A 19 3.827 -6.703 0.599 1.00 0.00 O ATOM 252 CG2 THR A 19 4.449 -5.967 -1.615 1.00 0.00 C ATOM 0 H THR A 19 4.295 -4.206 0.640 1.00 0.00 H new ATOM 0 HA THR A 19 2.177 -4.468 -1.302 1.00 0.00 H new ATOM 0 HB THR A 19 2.603 -6.883 -1.057 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.296 -7.545 0.421 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.958 -6.915 -1.788 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.049 -5.593 -2.557 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.156 -5.244 -1.208 1.00 0.00 H new ATOM 260 N PHE A 20 0.314 -5.637 0.061 1.00 0.00 N ATOM 261 CA PHE A 20 -0.863 -5.936 0.868 1.00 0.00 C ATOM 262 C PHE A 20 -1.526 -7.230 0.405 1.00 0.00 C ATOM 263 O PHE A 20 -1.491 -7.569 -0.778 1.00 0.00 O ATOM 264 CB PHE A 20 -1.865 -4.782 0.796 1.00 0.00 C ATOM 265 CG PHE A 20 -1.346 -3.500 1.381 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.425 -2.730 0.690 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.778 -3.066 2.624 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.055 -1.549 1.226 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.302 -1.886 3.165 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.384 -1.128 2.466 1.00 0.00 C ATOM 0 H PHE A 20 0.215 -5.862 -0.929 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.540 -6.063 1.901 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.138 -4.613 -0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.776 -5.069 1.321 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.077 -3.056 -0.279 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.494 -3.656 3.176 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.772 -0.957 0.676 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.648 -1.557 4.134 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.010 -0.207 2.888 1.00 0.00 H new ATOM 280 N SER A 21 -2.130 -7.949 1.346 1.00 0.00 N ATOM 281 CA SER A 21 -2.798 -9.207 1.036 1.00 0.00 C ATOM 282 C SER A 21 -3.970 -8.981 0.085 1.00 0.00 C ATOM 283 O SER A 21 -4.154 -9.723 -0.880 1.00 0.00 O ATOM 284 CB SER A 21 -3.290 -9.878 2.320 1.00 0.00 C ATOM 285 OG SER A 21 -3.612 -11.239 2.093 1.00 0.00 O ATOM 0 H SER A 21 -2.170 -7.681 2.329 1.00 0.00 H new ATOM 0 HA SER A 21 -2.077 -9.861 0.546 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.521 -9.806 3.089 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.167 -9.351 2.696 1.00 0.00 H new ATOM 0 HG SER A 21 -4.576 -11.371 2.210 1.00 0.00 H new ATOM 291 N PHE A 22 -4.761 -7.950 0.366 1.00 0.00 N ATOM 292 CA PHE A 22 -5.916 -7.625 -0.462 1.00 0.00 C ATOM 293 C PHE A 22 -5.860 -6.173 -0.928 1.00 0.00 C ATOM 294 O PHE A 22 -5.476 -5.281 -0.171 1.00 0.00 O ATOM 295 CB PHE A 22 -7.212 -7.874 0.313 1.00 0.00 C ATOM 296 CG PHE A 22 -7.202 -9.152 1.103 1.00 0.00 C ATOM 297 CD1 PHE A 22 -7.417 -10.370 0.479 1.00 0.00 C ATOM 298 CD2 PHE A 22 -6.976 -9.134 2.470 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.409 -11.546 1.204 1.00 0.00 C ATOM 300 CE2 PHE A 22 -6.967 -10.308 3.200 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.182 -11.516 2.566 1.00 0.00 C ATOM 0 H PHE A 22 -4.623 -7.326 1.161 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.896 -8.271 -1.340 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.387 -7.039 0.991 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.047 -7.896 -0.388 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.593 -10.401 -0.586 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.805 -8.192 2.971 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.580 -12.489 0.706 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.792 -10.281 4.265 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.173 -12.435 3.134 1.00 0.00 H new ATOM 311 N HIS A 23 -6.246 -5.945 -2.179 1.00 0.00 N ATOM 312 CA HIS A 23 -6.240 -4.601 -2.747 1.00 0.00 C ATOM 313 C HIS A 23 -7.025 -3.635 -1.866 1.00 0.00 C ATOM 314 O HIS A 23 -6.507 -2.599 -1.449 1.00 0.00 O ATOM 315 CB HIS A 23 -6.830 -4.618 -4.157 1.00 0.00 C ATOM 316 CG HIS A 23 -6.771 -3.291 -4.848 1.00 0.00 C ATOM 317 ND1 HIS A 23 -6.328 -2.087 -4.416 1.00 0.00 N flip ATOM 318 CD2 HIS A 23 -7.202 -3.096 -6.143 1.00 0.00 C flip ATOM 319 CE1 HIS A 23 -6.497 -1.196 -5.447 1.00 0.00 C flip ATOM 320 NE2 HIS A 23 -7.026 -1.831 -6.478 1.00 0.00 N flip ATOM 0 H HIS A 23 -6.567 -6.672 -2.818 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.206 -4.260 -2.798 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.295 -5.354 -4.757 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.869 -4.944 -4.103 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -7.619 -3.859 -6.784 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -6.240 -0.147 -5.420 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.259 -1.415 -7.380 1.00 0.00 H new ATOM 328 N SER A 24 -8.277 -3.981 -1.586 1.00 0.00 N ATOM 329 CA SER A 24 -9.135 -3.142 -0.758 1.00 0.00 C ATOM 330 C SER A 24 -8.326 -2.445 0.332 1.00 0.00 C ATOM 331 O SER A 24 -8.509 -1.256 0.590 1.00 0.00 O ATOM 332 CB SER A 24 -10.247 -3.981 -0.125 1.00 0.00 C ATOM 333 OG SER A 24 -11.138 -4.474 -1.111 1.00 0.00 O ATOM 0 H SER A 24 -8.720 -4.837 -1.920 1.00 0.00 H new ATOM 0 HA SER A 24 -9.582 -2.381 -1.397 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.810 -4.815 0.424 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.797 -3.377 0.597 1.00 0.00 H new ATOM 0 HG SER A 24 -11.838 -5.008 -0.681 1.00 0.00 H new ATOM 339 N GLN A 25 -7.431 -3.195 0.966 1.00 0.00 N ATOM 340 CA GLN A 25 -6.593 -2.650 2.028 1.00 0.00 C ATOM 341 C GLN A 25 -5.679 -1.554 1.492 1.00 0.00 C ATOM 342 O GLN A 25 -5.755 -0.402 1.921 1.00 0.00 O ATOM 343 CB GLN A 25 -5.757 -3.760 2.667 1.00 0.00 C ATOM 344 CG GLN A 25 -6.542 -4.633 3.634 1.00 0.00 C ATOM 345 CD GLN A 25 -5.648 -5.519 4.478 1.00 0.00 C ATOM 346 OE1 GLN A 25 -4.671 -6.084 3.985 1.00 0.00 O ATOM 347 NE2 GLN A 25 -5.977 -5.646 5.758 1.00 0.00 N ATOM 0 H GLN A 25 -7.267 -4.181 0.763 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.246 -2.215 2.785 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.340 -4.388 1.880 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.916 -3.311 3.196 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.139 -3.998 4.288 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.238 -5.256 3.072 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.795 -5.160 6.125 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.412 -6.230 6.374 1.00 0.00 H new ATOM 356 N LEU A 26 -4.814 -1.919 0.552 1.00 0.00 N ATOM 357 CA LEU A 26 -3.884 -0.966 -0.044 1.00 0.00 C ATOM 358 C LEU A 26 -4.547 0.394 -0.237 1.00 0.00 C ATOM 359 O LEU A 26 -4.132 1.389 0.358 1.00 0.00 O ATOM 360 CB LEU A 26 -3.373 -1.492 -1.386 1.00 0.00 C ATOM 361 CG LEU A 26 -2.779 -0.449 -2.334 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.586 0.239 -1.690 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.378 -1.095 -3.652 1.00 0.00 C ATOM 0 H LEU A 26 -4.737 -2.868 0.186 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.041 -0.845 0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.615 -2.250 -1.191 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.198 -1.990 -1.896 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.540 0.305 -2.538 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.176 0.978 -2.379 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.904 0.735 -0.773 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.822 -0.502 -1.456 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.957 -0.339 -4.315 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.634 -1.869 -3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.255 -1.540 -4.121 1.00 0.00 H new ATOM 375 N VAL A 27 -5.581 0.430 -1.071 1.00 0.00 N ATOM 376 CA VAL A 27 -6.304 1.667 -1.340 1.00 0.00 C ATOM 377 C VAL A 27 -6.533 2.460 -0.058 1.00 0.00 C ATOM 378 O VAL A 27 -6.398 3.683 -0.040 1.00 0.00 O ATOM 379 CB VAL A 27 -7.663 1.389 -2.008 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.267 2.676 -2.548 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.511 0.357 -3.115 1.00 0.00 C ATOM 0 H VAL A 27 -5.937 -0.384 -1.572 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.686 2.253 -2.021 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.341 0.985 -1.256 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.227 2.459 -3.016 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.414 3.381 -1.729 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.594 3.112 -3.286 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.481 0.173 -3.576 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.817 0.730 -3.868 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.126 -0.573 -2.696 1.00 0.00 H new ATOM 391 N ILE A 28 -6.880 1.754 1.013 1.00 0.00 N ATOM 392 CA ILE A 28 -7.126 2.392 2.300 1.00 0.00 C ATOM 393 C ILE A 28 -5.837 2.948 2.894 1.00 0.00 C ATOM 394 O ILE A 28 -5.824 4.037 3.469 1.00 0.00 O ATOM 395 CB ILE A 28 -7.757 1.409 3.304 1.00 0.00 C ATOM 396 CG1 ILE A 28 -9.044 0.814 2.728 1.00 0.00 C ATOM 397 CG2 ILE A 28 -8.036 2.108 4.626 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.455 -0.486 3.383 1.00 0.00 C ATOM 0 H ILE A 28 -6.997 0.741 1.015 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.822 3.211 2.118 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.053 0.597 3.486 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.851 1.538 2.839 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.911 0.647 1.659 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.482 1.400 5.325 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.102 2.488 5.041 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.724 2.937 4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.375 -0.849 2.925 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.666 -1.226 3.249 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.621 -0.321 4.448 1.00 0.00 H new ATOM 410 N HIS A 29 -4.751 2.195 2.749 1.00 0.00 N ATOM 411 CA HIS A 29 -3.454 2.614 3.269 1.00 0.00 C ATOM 412 C HIS A 29 -2.991 3.903 2.597 1.00 0.00 C ATOM 413 O HIS A 29 -2.659 4.878 3.270 1.00 0.00 O ATOM 414 CB HIS A 29 -2.416 1.512 3.056 1.00 0.00 C ATOM 415 CG HIS A 29 -1.002 2.003 3.111 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.218 1.913 4.242 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.231 2.590 2.166 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.974 2.425 3.990 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.992 2.842 2.737 1.00 0.00 N ATOM 0 H HIS A 29 -4.743 1.291 2.276 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.561 2.800 4.338 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.554 0.742 3.815 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.591 1.041 2.089 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.512 1.514 5.133 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.523 2.818 1.152 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.794 2.491 4.690 1.00 0.00 H new ATOM 427 N GLN A 30 -2.971 3.898 1.268 1.00 0.00 N ATOM 428 CA GLN A 30 -2.546 5.067 0.507 1.00 0.00 C ATOM 429 C GLN A 30 -3.040 6.352 1.163 1.00 0.00 C ATOM 430 O GLN A 30 -2.430 7.411 1.012 1.00 0.00 O ATOM 431 CB GLN A 30 -3.065 4.981 -0.930 1.00 0.00 C ATOM 432 CG GLN A 30 -2.459 3.839 -1.729 1.00 0.00 C ATOM 433 CD GLN A 30 -3.111 3.666 -3.086 1.00 0.00 C ATOM 434 OE1 GLN A 30 -4.283 3.993 -3.271 1.00 0.00 O ATOM 435 NE2 GLN A 30 -2.352 3.149 -4.046 1.00 0.00 N ATOM 0 H GLN A 30 -3.244 3.098 0.696 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.456 5.084 0.492 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.149 4.864 -0.910 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.855 5.921 -1.440 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.393 4.020 -1.863 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.556 2.913 -1.163 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.385 2.892 -3.849 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.736 3.009 -4.980 1.00 0.00 H new ATOM 444 N ARG A 31 -4.148 6.252 1.890 1.00 0.00 N ATOM 445 CA ARG A 31 -4.724 7.408 2.567 1.00 0.00 C ATOM 446 C ARG A 31 -3.718 8.030 3.531 1.00 0.00 C ATOM 447 O ARG A 31 -3.388 9.211 3.422 1.00 0.00 O ATOM 448 CB ARG A 31 -5.989 7.002 3.325 1.00 0.00 C ATOM 449 CG ARG A 31 -7.068 6.407 2.435 1.00 0.00 C ATOM 450 CD ARG A 31 -8.241 5.889 3.252 1.00 0.00 C ATOM 451 NE ARG A 31 -9.395 5.574 2.414 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.646 5.558 2.861 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.903 5.838 4.132 1.00 0.00 N ATOM 454 NH2 ARG A 31 -11.643 5.262 2.037 1.00 0.00 N ATOM 0 H ARG A 31 -4.665 5.383 2.025 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.983 8.149 1.811 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.724 6.277 4.095 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.393 7.876 3.836 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.418 7.162 1.732 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.647 5.593 1.845 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.936 4.997 3.799 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.524 6.636 3.993 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.231 5.354 1.431 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.139 6.066 4.768 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.864 5.825 4.473 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.449 5.046 1.059 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.603 5.250 2.382 1.00 0.00 H new ATOM 468 N ILE A 32 -3.236 7.228 4.474 1.00 0.00 N ATOM 469 CA ILE A 32 -2.268 7.700 5.457 1.00 0.00 C ATOM 470 C ILE A 32 -1.321 8.727 4.845 1.00 0.00 C ATOM 471 O ILE A 32 -0.903 9.675 5.511 1.00 0.00 O ATOM 472 CB ILE A 32 -1.441 6.537 6.036 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.358 6.109 5.044 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.346 5.363 6.380 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.572 5.045 5.586 1.00 0.00 C ATOM 0 H ILE A 32 -3.500 6.248 4.578 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.836 8.166 6.262 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.955 6.876 6.951 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.834 5.736 4.137 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.229 6.983 4.760 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.747 4.549 6.788 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.083 5.676 7.119 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.857 5.021 5.480 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.314 4.790 4.829 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.076 5.421 6.476 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.003 4.156 5.844 1.00 0.00 H new ATOM 487 N HIS A 33 -0.988 8.534 3.573 1.00 0.00 N ATOM 488 CA HIS A 33 -0.092 9.445 2.870 1.00 0.00 C ATOM 489 C HIS A 33 -0.802 10.752 2.533 1.00 0.00 C ATOM 490 O HIS A 33 -0.302 11.838 2.830 1.00 0.00 O ATOM 491 CB HIS A 33 0.434 8.792 1.592 1.00 0.00 C ATOM 492 CG HIS A 33 1.322 7.612 1.844 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.533 7.708 2.497 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.169 6.305 1.527 1.00 0.00 C ATOM 495 CE1 HIS A 33 3.087 6.511 2.570 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.279 5.642 1.989 1.00 0.00 N ATOM 0 H HIS A 33 -1.325 7.755 3.008 1.00 0.00 H new ATOM 0 HA HIS A 33 0.749 9.668 3.527 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.411 8.476 0.981 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.985 9.534 1.015 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.938 8.569 2.866 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.330 5.866 1.008 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.038 6.282 3.027 1.00 0.00 H new ATOM 504 N THR A 34 -1.971 10.642 1.909 1.00 0.00 N ATOM 505 CA THR A 34 -2.749 11.814 1.529 1.00 0.00 C ATOM 506 C THR A 34 -3.639 12.278 2.676 1.00 0.00 C ATOM 507 O THR A 34 -4.771 11.819 2.821 1.00 0.00 O ATOM 508 CB THR A 34 -3.626 11.531 0.296 1.00 0.00 C ATOM 509 OG1 THR A 34 -4.541 10.466 0.579 1.00 0.00 O ATOM 510 CG2 THR A 34 -2.769 11.162 -0.905 1.00 0.00 C ATOM 0 H THR A 34 -2.400 9.752 1.656 1.00 0.00 H new ATOM 0 HA THR A 34 -2.036 12.601 1.285 1.00 0.00 H new ATOM 0 HB THR A 34 -4.184 12.437 0.060 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.889 10.567 1.490 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.411 10.967 -1.764 1.00 0.00 H new ATOM 0 HG22 THR A 34 -2.094 11.986 -1.137 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.187 10.269 -0.676 1.00 0.00 H new ATOM 518 N GLY A 35 -3.120 13.193 3.490 1.00 0.00 N ATOM 519 CA GLY A 35 -3.882 13.705 4.614 1.00 0.00 C ATOM 520 C GLY A 35 -4.366 15.123 4.388 1.00 0.00 C ATOM 521 O GLY A 35 -5.569 15.381 4.378 1.00 0.00 O ATOM 0 H GLY A 35 -2.185 13.589 3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.739 13.056 4.794 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.265 13.674 5.512 1.00 0.00 H new ATOM 525 N GLU A 36 -3.426 16.046 4.209 1.00 0.00 N ATOM 526 CA GLU A 36 -3.764 17.447 3.986 1.00 0.00 C ATOM 527 C GLU A 36 -4.428 18.050 5.220 1.00 0.00 C ATOM 528 O GLU A 36 -5.420 18.769 5.116 1.00 0.00 O ATOM 529 CB GLU A 36 -4.692 17.584 2.776 1.00 0.00 C ATOM 530 CG GLU A 36 -4.894 19.020 2.324 1.00 0.00 C ATOM 531 CD GLU A 36 -5.416 19.116 0.904 1.00 0.00 C ATOM 532 OE1 GLU A 36 -4.820 18.482 0.009 1.00 0.00 O ATOM 533 OE2 GLU A 36 -6.421 19.826 0.687 1.00 0.00 O ATOM 0 H GLU A 36 -2.425 15.849 4.214 1.00 0.00 H new ATOM 0 HA GLU A 36 -2.840 17.990 3.790 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.283 17.005 1.948 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.661 17.149 3.021 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.593 19.514 2.998 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.948 19.556 2.396 1.00 0.00 H new ATOM 540 N ASN A 37 -3.871 17.750 6.390 1.00 0.00 N ATOM 541 CA ASN A 37 -4.409 18.261 7.645 1.00 0.00 C ATOM 542 C ASN A 37 -4.144 19.758 7.781 1.00 0.00 C ATOM 543 O ASN A 37 -3.082 20.261 7.414 1.00 0.00 O ATOM 544 CB ASN A 37 -3.794 17.513 8.830 1.00 0.00 C ATOM 545 CG ASN A 37 -4.354 17.977 10.160 1.00 0.00 C ATOM 546 OD1 ASN A 37 -4.338 19.168 10.472 1.00 0.00 O ATOM 547 ND2 ASN A 37 -4.853 17.036 10.953 1.00 0.00 N ATOM 0 H ASN A 37 -3.048 17.156 6.494 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.487 18.100 7.642 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.976 16.444 8.715 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.713 17.655 8.824 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.243 17.288 11.861 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.846 16.061 10.654 1.00 0.00 H new ATOM 554 N PRO A 38 -5.131 20.487 8.323 1.00 0.00 N ATOM 555 CA PRO A 38 -5.028 21.935 8.522 1.00 0.00 C ATOM 556 C PRO A 38 -4.026 22.301 9.612 1.00 0.00 C ATOM 557 O PRO A 38 -3.577 21.441 10.369 1.00 0.00 O ATOM 558 CB PRO A 38 -6.444 22.338 8.940 1.00 0.00 C ATOM 559 CG PRO A 38 -7.027 21.105 9.538 1.00 0.00 C ATOM 560 CD PRO A 38 -6.423 19.953 8.784 1.00 0.00 C ATOM 0 HA PRO A 38 -4.672 22.445 7.627 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -6.427 23.157 9.659 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -7.028 22.677 8.085 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -6.795 21.040 10.601 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.113 21.104 9.448 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -6.292 19.079 9.423 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.052 19.646 7.948 1.00 0.00 H new ATOM 568 N SER A 39 -3.682 23.583 9.687 1.00 0.00 N ATOM 569 CA SER A 39 -2.731 24.062 10.683 1.00 0.00 C ATOM 570 C SER A 39 -1.508 23.151 10.749 1.00 0.00 C ATOM 571 O SER A 39 -1.039 22.801 11.831 1.00 0.00 O ATOM 572 CB SER A 39 -3.397 24.141 12.058 1.00 0.00 C ATOM 573 OG SER A 39 -4.155 25.331 12.190 1.00 0.00 O ATOM 0 H SER A 39 -4.048 24.308 9.070 1.00 0.00 H new ATOM 0 HA SER A 39 -2.404 25.059 10.388 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.044 23.276 12.202 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.636 24.103 12.837 1.00 0.00 H new ATOM 0 HG SER A 39 -4.572 25.357 13.077 1.00 0.00 H new ATOM 579 N GLY A 40 -0.998 22.771 9.582 1.00 0.00 N ATOM 580 CA GLY A 40 0.165 21.904 9.528 1.00 0.00 C ATOM 581 C GLY A 40 1.036 22.177 8.318 1.00 0.00 C ATOM 582 O GLY A 40 0.550 22.532 7.244 1.00 0.00 O ATOM 0 H GLY A 40 -1.369 23.048 8.673 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.756 22.037 10.434 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.161 20.864 9.510 1.00 0.00 H new ATOM 586 N PRO A 41 2.357 22.011 8.484 1.00 0.00 N ATOM 587 CA PRO A 41 3.325 22.238 7.407 1.00 0.00 C ATOM 588 C PRO A 41 3.232 21.181 6.312 1.00 0.00 C ATOM 589 O PRO A 41 3.865 20.129 6.396 1.00 0.00 O ATOM 590 CB PRO A 41 4.676 22.150 8.121 1.00 0.00 C ATOM 591 CG PRO A 41 4.419 21.297 9.315 1.00 0.00 C ATOM 592 CD PRO A 41 3.006 21.590 9.737 1.00 0.00 C ATOM 0 HA PRO A 41 3.156 23.188 6.900 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.437 21.710 7.476 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.036 23.137 8.410 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.543 20.241 9.074 1.00 0.00 H new ATOM 0 HG3 PRO A 41 5.121 21.526 10.117 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.523 20.711 10.164 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.967 22.374 10.493 1.00 0.00 H new ATOM 600 N SER A 42 2.439 21.469 5.285 1.00 0.00 N ATOM 601 CA SER A 42 2.261 20.541 4.174 1.00 0.00 C ATOM 602 C SER A 42 2.891 21.093 2.899 1.00 0.00 C ATOM 603 O SER A 42 2.215 21.711 2.077 1.00 0.00 O ATOM 604 CB SER A 42 0.773 20.267 3.944 1.00 0.00 C ATOM 605 OG SER A 42 0.585 19.146 3.099 1.00 0.00 O ATOM 0 H SER A 42 1.910 22.337 5.199 1.00 0.00 H new ATOM 0 HA SER A 42 2.760 19.606 4.430 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.280 20.092 4.900 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.303 21.144 3.499 1.00 0.00 H new ATOM 0 HG SER A 42 -0.374 18.991 2.969 1.00 0.00 H new ATOM 611 N SER A 43 4.191 20.864 2.742 1.00 0.00 N ATOM 612 CA SER A 43 4.914 21.341 1.569 1.00 0.00 C ATOM 613 C SER A 43 4.789 20.353 0.414 1.00 0.00 C ATOM 614 O SER A 43 4.263 20.684 -0.647 1.00 0.00 O ATOM 615 CB SER A 43 6.389 21.562 1.909 1.00 0.00 C ATOM 616 OG SER A 43 6.542 22.584 2.879 1.00 0.00 O ATOM 0 H SER A 43 4.765 20.352 3.412 1.00 0.00 H new ATOM 0 HA SER A 43 4.473 22.289 1.261 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.822 20.634 2.283 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.938 21.829 1.006 1.00 0.00 H new ATOM 0 HG SER A 43 7.494 22.704 3.080 1.00 0.00 H new ATOM 622 N GLY A 44 5.278 19.135 0.630 1.00 0.00 N ATOM 623 CA GLY A 44 5.212 18.116 -0.401 1.00 0.00 C ATOM 624 C GLY A 44 5.256 16.711 0.169 1.00 0.00 C ATOM 625 O GLY A 44 4.795 16.505 1.290 1.00 0.00 O ATOM 0 H GLY A 44 5.718 18.836 1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.294 18.243 -0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.043 18.250 -1.094 1.00 0.00 H new TER 629 GLY A 44 HETATM 630 ZN ZN A 201 1.878 3.818 1.429 1.00 0.00 ZN