USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=18 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 24 HIS :FLIP no HD1:sc= -0.0513 F(o=-5.9!,f=0.97) USER MOD Set 1.2: A 27 SER OG : rot 59:sc= 1.02 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 137:sc= -0.549 (180deg=-2.64) USER MOD Set 2.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0256 (180deg=0) USER MOD Single : A 2 SER OG : rot 30:sc= 0.497 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 43:sc= 0.605 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.998 F(o=-2.4!,f=-1) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.536 K(o=-0.54,f=-2.1) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0472) USER MOD Single : A 41 SER OG : rot 42:sc= 0.288 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.360 -20.836 19.031 1.00 0.00 N ATOM 2 CA GLY A 1 11.705 -21.337 17.714 1.00 0.00 C ATOM 3 C GLY A 1 10.747 -20.857 16.641 1.00 0.00 C ATOM 4 O GLY A 1 10.207 -19.754 16.730 1.00 0.00 O ATOM 0 H1 GLY A 1 12.213 -20.465 19.496 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.657 -20.075 18.940 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.962 -21.608 19.603 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.717 -21.020 17.462 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.708 -22.427 17.733 1.00 0.00 H new ATOM 8 N SER A 2 10.537 -21.686 15.624 1.00 0.00 N ATOM 9 CA SER A 2 9.642 -21.337 14.526 1.00 0.00 C ATOM 10 C SER A 2 8.206 -21.741 14.847 1.00 0.00 C ATOM 11 O SER A 2 7.907 -22.922 15.025 1.00 0.00 O ATOM 12 CB SER A 2 10.098 -22.015 13.233 1.00 0.00 C ATOM 13 OG SER A 2 10.119 -23.425 13.376 1.00 0.00 O ATOM 0 H SER A 2 10.974 -22.604 15.537 1.00 0.00 H new ATOM 0 HA SER A 2 9.676 -20.256 14.392 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.428 -21.739 12.418 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.092 -21.659 12.963 1.00 0.00 H new ATOM 0 HG SER A 2 9.433 -23.699 14.020 1.00 0.00 H new ATOM 19 N SER A 3 7.321 -20.752 14.918 1.00 0.00 N ATOM 20 CA SER A 3 5.917 -21.002 15.221 1.00 0.00 C ATOM 21 C SER A 3 5.063 -20.902 13.961 1.00 0.00 C ATOM 22 O SER A 3 4.260 -21.787 13.669 1.00 0.00 O ATOM 23 CB SER A 3 5.415 -20.010 16.272 1.00 0.00 C ATOM 24 OG SER A 3 5.697 -20.469 17.582 1.00 0.00 O ATOM 0 H SER A 3 7.552 -19.770 14.770 1.00 0.00 H new ATOM 0 HA SER A 3 5.831 -22.014 15.617 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.885 -19.039 16.114 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.341 -19.866 16.157 1.00 0.00 H new ATOM 0 HG SER A 3 5.368 -19.817 18.235 1.00 0.00 H new ATOM 30 N GLY A 4 5.243 -19.814 13.217 1.00 0.00 N ATOM 31 CA GLY A 4 4.483 -19.616 11.996 1.00 0.00 C ATOM 32 C GLY A 4 5.284 -18.906 10.923 1.00 0.00 C ATOM 33 O GLY A 4 6.277 -18.241 11.218 1.00 0.00 O ATOM 0 H GLY A 4 5.901 -19.067 13.438 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.151 -20.583 11.617 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.587 -19.037 12.219 1.00 0.00 H new ATOM 37 N SER A 5 4.853 -19.048 9.674 1.00 0.00 N ATOM 38 CA SER A 5 5.540 -18.419 8.552 1.00 0.00 C ATOM 39 C SER A 5 4.686 -17.311 7.944 1.00 0.00 C ATOM 40 O SER A 5 3.459 -17.406 7.909 1.00 0.00 O ATOM 41 CB SER A 5 5.879 -19.462 7.485 1.00 0.00 C ATOM 42 OG SER A 5 4.703 -20.039 6.945 1.00 0.00 O ATOM 0 H SER A 5 4.031 -19.593 9.413 1.00 0.00 H new ATOM 0 HA SER A 5 6.464 -17.978 8.925 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.459 -18.996 6.688 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.504 -20.242 7.920 1.00 0.00 H new ATOM 0 HG SER A 5 4.946 -20.701 6.264 1.00 0.00 H new ATOM 48 N SER A 6 5.344 -16.260 7.464 1.00 0.00 N ATOM 49 CA SER A 6 4.646 -15.131 6.860 1.00 0.00 C ATOM 50 C SER A 6 3.986 -15.541 5.547 1.00 0.00 C ATOM 51 O SER A 6 4.146 -16.669 5.084 1.00 0.00 O ATOM 52 CB SER A 6 5.618 -13.975 6.617 1.00 0.00 C ATOM 53 OG SER A 6 6.658 -14.360 5.735 1.00 0.00 O ATOM 0 H SER A 6 6.360 -16.167 7.482 1.00 0.00 H new ATOM 0 HA SER A 6 3.869 -14.803 7.550 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.079 -13.124 6.200 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.044 -13.648 7.566 1.00 0.00 H new ATOM 0 HG SER A 6 7.265 -13.603 5.595 1.00 0.00 H new ATOM 59 N GLY A 7 3.242 -14.613 4.952 1.00 0.00 N ATOM 60 CA GLY A 7 2.567 -14.895 3.699 1.00 0.00 C ATOM 61 C GLY A 7 1.083 -15.141 3.881 1.00 0.00 C ATOM 62 O GLY A 7 0.613 -16.274 3.764 1.00 0.00 O ATOM 0 H GLY A 7 3.095 -13.671 5.316 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.712 -14.058 3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.022 -15.769 3.234 1.00 0.00 H new ATOM 66 N THR A 8 0.339 -14.077 4.171 1.00 0.00 N ATOM 67 CA THR A 8 -1.100 -14.183 4.373 1.00 0.00 C ATOM 68 C THR A 8 -1.855 -13.213 3.471 1.00 0.00 C ATOM 69 O THR A 8 -1.908 -12.014 3.740 1.00 0.00 O ATOM 70 CB THR A 8 -1.483 -13.906 5.840 1.00 0.00 C ATOM 71 OG1 THR A 8 -0.961 -12.638 6.251 1.00 0.00 O ATOM 72 CG2 THR A 8 -0.951 -15.000 6.753 1.00 0.00 C ATOM 0 H THR A 8 0.710 -13.132 4.271 1.00 0.00 H new ATOM 0 HA THR A 8 -1.381 -15.205 4.118 1.00 0.00 H new ATOM 0 HB THR A 8 -2.570 -13.891 5.913 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.099 -11.980 5.538 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.233 -14.783 7.783 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.373 -15.960 6.455 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.135 -15.042 6.676 1.00 0.00 H new ATOM 80 N GLY A 9 -2.438 -13.741 2.399 1.00 0.00 N ATOM 81 CA GLY A 9 -3.182 -12.907 1.474 1.00 0.00 C ATOM 82 C GLY A 9 -4.573 -12.578 1.980 1.00 0.00 C ATOM 83 O GLY A 9 -5.557 -12.745 1.260 1.00 0.00 O ATOM 0 H GLY A 9 -2.408 -14.731 2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.633 -11.981 1.302 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.259 -13.415 0.513 1.00 0.00 H new ATOM 87 N GLU A 10 -4.654 -12.112 3.222 1.00 0.00 N ATOM 88 CA GLU A 10 -5.935 -11.762 3.824 1.00 0.00 C ATOM 89 C GLU A 10 -6.425 -10.410 3.313 1.00 0.00 C ATOM 90 O GLU A 10 -7.626 -10.143 3.281 1.00 0.00 O ATOM 91 CB GLU A 10 -5.816 -11.731 5.349 1.00 0.00 C ATOM 92 CG GLU A 10 -4.797 -10.726 5.860 1.00 0.00 C ATOM 93 CD GLU A 10 -4.927 -10.468 7.348 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.981 -9.948 7.771 1.00 0.00 O ATOM 95 OE2 GLU A 10 -3.975 -10.786 8.090 1.00 0.00 O ATOM 0 H GLU A 10 -3.848 -11.968 3.831 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.661 -12.523 3.539 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.791 -11.496 5.776 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.543 -12.725 5.704 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.793 -11.091 5.645 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.917 -9.787 5.320 1.00 0.00 H new ATOM 102 N LYS A 11 -5.485 -9.559 2.916 1.00 0.00 N ATOM 103 CA LYS A 11 -5.818 -8.234 2.406 1.00 0.00 C ATOM 104 C LYS A 11 -5.391 -8.089 0.948 1.00 0.00 C ATOM 105 O LYS A 11 -4.331 -8.561 0.537 1.00 0.00 O ATOM 106 CB LYS A 11 -5.144 -7.154 3.255 1.00 0.00 C ATOM 107 CG LYS A 11 -5.993 -6.680 4.422 1.00 0.00 C ATOM 108 CD LYS A 11 -5.793 -7.554 5.649 1.00 0.00 C ATOM 109 CE LYS A 11 -6.185 -6.824 6.924 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.251 -5.705 7.231 1.00 0.00 N ATOM 0 H LYS A 11 -4.486 -9.763 2.938 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.900 -8.111 2.464 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.199 -7.541 3.637 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.905 -6.301 2.620 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.737 -5.648 4.664 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.045 -6.689 4.135 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.388 -8.462 5.551 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.749 -7.862 5.711 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.198 -6.434 6.823 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.196 -7.527 7.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.795 -4.872 7.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.604 -5.992 7.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.701 -5.468 6.380 1.00 0.00 H new ATOM 124 N PRO A 12 -6.234 -7.419 0.148 1.00 0.00 N ATOM 125 CA PRO A 12 -5.964 -7.195 -1.275 1.00 0.00 C ATOM 126 C PRO A 12 -4.817 -6.216 -1.500 1.00 0.00 C ATOM 127 O PRO A 12 -4.161 -6.241 -2.542 1.00 0.00 O ATOM 128 CB PRO A 12 -7.278 -6.608 -1.797 1.00 0.00 C ATOM 129 CG PRO A 12 -7.913 -5.980 -0.605 1.00 0.00 C ATOM 130 CD PRO A 12 -7.515 -6.829 0.571 1.00 0.00 C ATOM 0 HA PRO A 12 -5.659 -8.111 -1.781 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.099 -5.874 -2.583 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.916 -7.382 -2.223 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.573 -4.952 -0.477 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.997 -5.946 -0.713 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.403 -6.233 1.477 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.260 -7.596 0.783 1.00 0.00 H new ATOM 138 N TYR A 13 -4.579 -5.354 -0.518 1.00 0.00 N ATOM 139 CA TYR A 13 -3.512 -4.365 -0.610 1.00 0.00 C ATOM 140 C TYR A 13 -2.291 -4.804 0.193 1.00 0.00 C ATOM 141 O TYR A 13 -2.420 -5.375 1.276 1.00 0.00 O ATOM 142 CB TYR A 13 -4.003 -3.006 -0.109 1.00 0.00 C ATOM 143 CG TYR A 13 -5.244 -2.512 -0.818 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.511 -2.864 -0.370 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.149 -1.693 -1.937 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.647 -2.415 -1.015 1.00 0.00 C ATOM 147 CE2 TYR A 13 -6.280 -1.239 -2.587 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.526 -1.603 -2.123 1.00 0.00 C ATOM 149 OH TYR A 13 -8.655 -1.153 -2.769 1.00 0.00 O ATOM 0 H TYR A 13 -5.111 -5.320 0.352 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.223 -4.276 -1.657 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.208 -3.074 0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.207 -2.272 -0.235 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.610 -3.500 0.498 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.175 -1.407 -2.304 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.624 -2.698 -0.654 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.189 -0.602 -3.454 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.395 -0.591 -3.529 1.00 0.00 H new ATOM 159 N GLU A 14 -1.107 -4.534 -0.347 1.00 0.00 N ATOM 160 CA GLU A 14 0.137 -4.901 0.318 1.00 0.00 C ATOM 161 C GLU A 14 1.287 -4.012 -0.148 1.00 0.00 C ATOM 162 O GLU A 14 1.304 -3.547 -1.288 1.00 0.00 O ATOM 163 CB GLU A 14 0.472 -6.370 0.048 1.00 0.00 C ATOM 164 CG GLU A 14 1.744 -6.840 0.733 1.00 0.00 C ATOM 165 CD GLU A 14 2.186 -8.212 0.263 1.00 0.00 C ATOM 166 OE1 GLU A 14 2.877 -8.291 -0.774 1.00 0.00 O ATOM 167 OE2 GLU A 14 1.841 -9.208 0.934 1.00 0.00 O ATOM 0 H GLU A 14 -0.983 -4.063 -1.243 1.00 0.00 H new ATOM 0 HA GLU A 14 0.001 -4.758 1.390 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.360 -6.991 0.380 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.572 -6.519 -1.027 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.541 -6.121 0.544 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.585 -6.863 1.811 1.00 0.00 H new ATOM 174 N CYS A 15 2.246 -3.780 0.742 1.00 0.00 N ATOM 175 CA CYS A 15 3.399 -2.947 0.424 1.00 0.00 C ATOM 176 C CYS A 15 4.399 -3.709 -0.440 1.00 0.00 C ATOM 177 O CYS A 15 4.801 -4.824 -0.107 1.00 0.00 O ATOM 178 CB CYS A 15 4.079 -2.469 1.709 1.00 0.00 C ATOM 179 SG CYS A 15 5.379 -1.222 1.443 1.00 0.00 S ATOM 0 H CYS A 15 2.247 -4.158 1.690 1.00 0.00 H new ATOM 0 HA CYS A 15 3.047 -2.081 -0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.323 -2.053 2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.514 -3.329 2.219 1.00 0.00 H new ATOM 184 N ASP A 16 4.797 -3.099 -1.551 1.00 0.00 N ATOM 185 CA ASP A 16 5.751 -3.719 -2.464 1.00 0.00 C ATOM 186 C ASP A 16 7.184 -3.455 -2.013 1.00 0.00 C ATOM 187 O ASP A 16 8.109 -3.435 -2.826 1.00 0.00 O ATOM 188 CB ASP A 16 5.546 -3.192 -3.885 1.00 0.00 C ATOM 189 CG ASP A 16 4.085 -2.948 -4.207 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.318 -3.932 -4.262 1.00 0.00 O ATOM 191 OD2 ASP A 16 3.708 -1.774 -4.404 1.00 0.00 O ATOM 0 H ASP A 16 4.474 -2.176 -1.841 1.00 0.00 H new ATOM 0 HA ASP A 16 5.578 -4.795 -2.455 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.102 -2.263 -4.009 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.958 -3.907 -4.597 1.00 0.00 H new ATOM 196 N VAL A 17 7.362 -3.253 -0.711 1.00 0.00 N ATOM 197 CA VAL A 17 8.682 -2.990 -0.151 1.00 0.00 C ATOM 198 C VAL A 17 8.945 -3.864 1.070 1.00 0.00 C ATOM 199 O VAL A 17 9.995 -4.497 1.181 1.00 0.00 O ATOM 200 CB VAL A 17 8.839 -1.511 0.247 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.210 -1.265 0.859 1.00 0.00 C ATOM 202 CG2 VAL A 17 8.615 -0.609 -0.958 1.00 0.00 C ATOM 0 H VAL A 17 6.608 -3.267 -0.024 1.00 0.00 H new ATOM 0 HA VAL A 17 9.408 -3.228 -0.928 1.00 0.00 H new ATOM 0 HB VAL A 17 8.085 -1.272 0.997 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.302 -0.214 1.134 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.328 -1.885 1.748 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.983 -1.520 0.134 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.730 0.433 -0.659 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.345 -0.847 -1.731 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.609 -0.766 -1.348 1.00 0.00 H new ATOM 212 N CYS A 18 7.983 -3.895 1.987 1.00 0.00 N ATOM 213 CA CYS A 18 8.109 -4.691 3.201 1.00 0.00 C ATOM 214 C CYS A 18 7.104 -5.839 3.206 1.00 0.00 C ATOM 215 O CYS A 18 7.150 -6.715 4.069 1.00 0.00 O ATOM 216 CB CYS A 18 7.900 -3.812 4.436 1.00 0.00 C ATOM 217 SG CYS A 18 6.284 -2.974 4.488 1.00 0.00 S ATOM 0 H CYS A 18 7.107 -3.377 1.911 1.00 0.00 H new ATOM 0 HA CYS A 18 9.115 -5.111 3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.007 -4.428 5.329 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.688 -3.060 4.471 1.00 0.00 H new ATOM 222 N ARG A 19 6.197 -5.828 2.234 1.00 0.00 N ATOM 223 CA ARG A 19 5.180 -6.867 2.126 1.00 0.00 C ATOM 224 C ARG A 19 4.254 -6.850 3.339 1.00 0.00 C ATOM 225 O ARG A 19 3.984 -7.889 3.943 1.00 0.00 O ATOM 226 CB ARG A 19 5.838 -8.242 1.993 1.00 0.00 C ATOM 227 CG ARG A 19 6.850 -8.326 0.862 1.00 0.00 C ATOM 228 CD ARG A 19 6.175 -8.230 -0.497 1.00 0.00 C ATOM 229 NE ARG A 19 7.096 -8.534 -1.589 1.00 0.00 N ATOM 230 CZ ARG A 19 6.706 -8.973 -2.780 1.00 0.00 C ATOM 231 NH1 ARG A 19 5.417 -9.157 -3.033 1.00 0.00 N ATOM 232 NH2 ARG A 19 7.604 -9.227 -3.722 1.00 0.00 N ATOM 0 H ARG A 19 6.146 -5.111 1.510 1.00 0.00 H new ATOM 0 HA ARG A 19 4.586 -6.668 1.234 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.333 -8.491 2.932 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.064 -8.992 1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.580 -7.523 0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.398 -9.266 0.932 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.331 -8.919 -0.532 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.772 -7.226 -0.631 1.00 0.00 H new ATOM 0 HE ARG A 19 8.094 -8.402 -1.428 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.723 -8.961 -2.312 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.120 -9.494 -3.949 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.596 -9.085 -3.532 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.303 -9.564 -4.636 1.00 0.00 H new ATOM 246 N LYS A 20 3.769 -5.664 3.690 1.00 0.00 N ATOM 247 CA LYS A 20 2.873 -5.510 4.829 1.00 0.00 C ATOM 248 C LYS A 20 1.419 -5.441 4.372 1.00 0.00 C ATOM 249 O LYS A 20 1.124 -4.954 3.281 1.00 0.00 O ATOM 250 CB LYS A 20 3.230 -4.248 5.619 1.00 0.00 C ATOM 251 CG LYS A 20 2.618 -4.206 7.008 1.00 0.00 C ATOM 252 CD LYS A 20 3.020 -2.947 7.757 1.00 0.00 C ATOM 253 CE LYS A 20 2.796 -3.093 9.254 1.00 0.00 C ATOM 254 NZ LYS A 20 3.585 -2.098 10.033 1.00 0.00 N ATOM 0 H LYS A 20 3.982 -4.795 3.201 1.00 0.00 H new ATOM 0 HA LYS A 20 2.993 -6.381 5.473 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.314 -4.179 5.707 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.899 -3.373 5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.532 -4.252 6.929 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.935 -5.083 7.573 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.070 -2.728 7.565 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.444 -2.100 7.383 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.736 -2.970 9.476 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.072 -4.100 9.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.405 -2.230 11.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.598 -2.231 9.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.303 -1.137 9.754 1.00 0.00 H new ATOM 268 N ALA A 21 0.515 -5.931 5.215 1.00 0.00 N ATOM 269 CA ALA A 21 -0.908 -5.922 4.898 1.00 0.00 C ATOM 270 C ALA A 21 -1.603 -4.720 5.529 1.00 0.00 C ATOM 271 O ALA A 21 -1.260 -4.303 6.636 1.00 0.00 O ATOM 272 CB ALA A 21 -1.560 -7.216 5.363 1.00 0.00 C ATOM 0 H ALA A 21 0.743 -6.339 6.122 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.014 -5.843 3.816 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.622 -7.196 5.120 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.089 -8.061 4.861 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.436 -7.319 6.441 1.00 0.00 H new ATOM 278 N PHE A 22 -2.580 -4.168 4.819 1.00 0.00 N ATOM 279 CA PHE A 22 -3.323 -3.013 5.309 1.00 0.00 C ATOM 280 C PHE A 22 -4.823 -3.202 5.101 1.00 0.00 C ATOM 281 O PHE A 22 -5.265 -3.608 4.027 1.00 0.00 O ATOM 282 CB PHE A 22 -2.855 -1.740 4.599 1.00 0.00 C ATOM 283 CG PHE A 22 -1.396 -1.443 4.801 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.445 -1.950 3.930 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.976 -0.658 5.863 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.897 -1.678 4.113 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.365 -0.383 6.050 1.00 0.00 C ATOM 288 CZ PHE A 22 1.303 -0.895 5.175 1.00 0.00 C ATOM 0 H PHE A 22 -2.876 -4.502 3.902 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.132 -2.917 6.378 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.054 -1.835 3.532 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.443 -0.896 4.959 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.757 -2.565 3.099 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.705 -0.257 6.552 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.628 -2.078 3.426 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.680 0.232 6.880 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.352 -0.683 5.321 1.00 0.00 H new ATOM 298 N SER A 23 -5.600 -2.905 6.138 1.00 0.00 N ATOM 299 CA SER A 23 -7.049 -3.046 6.072 1.00 0.00 C ATOM 300 C SER A 23 -7.614 -2.296 4.869 1.00 0.00 C ATOM 301 O SER A 23 -8.524 -2.778 4.194 1.00 0.00 O ATOM 302 CB SER A 23 -7.693 -2.527 7.359 1.00 0.00 C ATOM 303 OG SER A 23 -7.486 -3.428 8.433 1.00 0.00 O ATOM 0 H SER A 23 -5.250 -2.565 7.034 1.00 0.00 H new ATOM 0 HA SER A 23 -7.281 -4.105 5.960 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.274 -1.553 7.612 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.762 -2.383 7.202 1.00 0.00 H new ATOM 0 HG SER A 23 -7.906 -3.072 9.244 1.00 0.00 H new ATOM 309 N HIS A 24 -7.067 -1.113 4.608 1.00 0.00 N ATOM 310 CA HIS A 24 -7.515 -0.295 3.486 1.00 0.00 C ATOM 311 C HIS A 24 -6.325 0.281 2.725 1.00 0.00 C ATOM 312 O HIS A 24 -5.174 0.105 3.126 1.00 0.00 O ATOM 313 CB HIS A 24 -8.416 0.836 3.980 1.00 0.00 C ATOM 314 CG HIS A 24 -8.073 1.317 5.357 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.171 0.704 6.559 1.00 0.00 N flip ATOM 316 CD2 HIS A 24 -7.562 2.573 5.609 1.00 0.00 C flip ATOM 317 CE1 HIS A 24 -7.722 1.591 7.507 1.00 0.00 C flip ATOM 318 NE2 HIS A 24 -7.360 2.711 6.908 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.314 -0.700 5.157 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.083 -0.932 2.808 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.349 1.673 3.285 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.451 0.495 3.970 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.359 3.326 4.862 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.673 1.403 8.569 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -6.988 3.541 7.369 1.00 0.00 H new ATOM 326 N HIS A 25 -6.610 0.970 1.624 1.00 0.00 N ATOM 327 CA HIS A 25 -5.563 1.572 0.807 1.00 0.00 C ATOM 328 C HIS A 25 -4.923 2.755 1.528 1.00 0.00 C ATOM 329 O HIS A 25 -3.706 2.803 1.703 1.00 0.00 O ATOM 330 CB HIS A 25 -6.134 2.028 -0.536 1.00 0.00 C ATOM 331 CG HIS A 25 -7.389 2.837 -0.410 1.00 0.00 C ATOM 332 ND1 HIS A 25 -8.661 2.461 -0.142 1.00 0.00 N flip ATOM 333 CD2 HIS A 25 -7.420 4.206 -0.568 1.00 0.00 C flip ATOM 334 CE1 HIS A 25 -9.430 3.599 -0.141 1.00 0.00 C flip ATOM 335 NE2 HIS A 25 -8.657 4.638 -0.400 1.00 0.00 N flip ATOM 0 H HIS A 25 -7.557 1.125 1.278 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.796 0.818 0.631 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -5.382 2.618 -1.060 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -6.337 1.152 -1.152 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.567 4.828 -0.794 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -10.494 3.638 0.042 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -8.963 5.609 -0.460 1.00 0.00 H new ATOM 343 N ALA A 26 -5.752 3.706 1.945 1.00 0.00 N ATOM 344 CA ALA A 26 -5.267 4.887 2.648 1.00 0.00 C ATOM 345 C ALA A 26 -4.210 4.515 3.682 1.00 0.00 C ATOM 346 O ALA A 26 -3.249 5.254 3.896 1.00 0.00 O ATOM 347 CB ALA A 26 -6.424 5.618 3.313 1.00 0.00 C ATOM 0 H ALA A 26 -6.762 3.682 1.808 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.805 5.550 1.917 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.047 6.498 3.834 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.144 5.926 2.555 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.911 4.954 4.027 1.00 0.00 H new ATOM 353 N SER A 27 -4.394 3.365 4.322 1.00 0.00 N ATOM 354 CA SER A 27 -3.458 2.897 5.338 1.00 0.00 C ATOM 355 C SER A 27 -2.111 2.543 4.714 1.00 0.00 C ATOM 356 O SER A 27 -1.059 2.757 5.316 1.00 0.00 O ATOM 357 CB SER A 27 -4.030 1.680 6.067 1.00 0.00 C ATOM 358 OG SER A 27 -4.786 2.072 7.200 1.00 0.00 O ATOM 0 H SER A 27 -5.183 2.740 4.155 1.00 0.00 H new ATOM 0 HA SER A 27 -3.306 3.703 6.056 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.660 1.107 5.386 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.217 1.023 6.378 1.00 0.00 H new ATOM 0 HG SER A 27 -5.516 2.661 6.918 1.00 0.00 H new ATOM 364 N LEU A 28 -2.153 1.999 3.502 1.00 0.00 N ATOM 365 CA LEU A 28 -0.937 1.615 2.794 1.00 0.00 C ATOM 366 C LEU A 28 -0.305 2.819 2.103 1.00 0.00 C ATOM 367 O LEU A 28 0.879 3.103 2.284 1.00 0.00 O ATOM 368 CB LEU A 28 -1.245 0.525 1.766 1.00 0.00 C ATOM 369 CG LEU A 28 -0.146 0.239 0.742 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.033 -0.456 1.404 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.689 -0.604 -0.403 1.00 0.00 C ATOM 0 H LEU A 28 -3.016 1.814 2.990 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.228 1.226 3.525 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.465 -0.399 2.301 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.151 0.806 1.228 1.00 0.00 H new ATOM 0 HG LEU A 28 0.200 1.189 0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.805 -0.651 0.660 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.439 0.183 2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.702 -1.399 1.839 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.107 -0.797 -1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.063 -1.550 -0.012 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.501 -0.069 -0.896 1.00 0.00 H new ATOM 383 N THR A 29 -1.104 3.526 1.310 1.00 0.00 N ATOM 384 CA THR A 29 -0.625 4.700 0.593 1.00 0.00 C ATOM 385 C THR A 29 0.177 5.616 1.511 1.00 0.00 C ATOM 386 O THR A 29 1.167 6.215 1.093 1.00 0.00 O ATOM 387 CB THR A 29 -1.790 5.499 -0.020 1.00 0.00 C ATOM 388 OG1 THR A 29 -1.334 6.233 -1.162 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.386 6.458 1.000 1.00 0.00 C ATOM 0 H THR A 29 -2.087 3.305 1.148 1.00 0.00 H new ATOM 0 HA THR A 29 0.019 4.339 -0.209 1.00 0.00 H new ATOM 0 HB THR A 29 -2.562 4.794 -0.326 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.081 6.737 -1.547 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.207 7.011 0.543 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.759 5.894 1.855 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.619 7.157 1.334 1.00 0.00 H new ATOM 397 N GLN A 30 -0.258 5.720 2.762 1.00 0.00 N ATOM 398 CA GLN A 30 0.420 6.564 3.739 1.00 0.00 C ATOM 399 C GLN A 30 1.692 5.893 4.247 1.00 0.00 C ATOM 400 O GLN A 30 2.771 6.486 4.222 1.00 0.00 O ATOM 401 CB GLN A 30 -0.512 6.873 4.912 1.00 0.00 C ATOM 402 CG GLN A 30 -0.074 8.072 5.737 1.00 0.00 C ATOM 403 CD GLN A 30 -0.610 8.032 7.155 1.00 0.00 C ATOM 404 OE1 GLN A 30 -1.815 7.901 7.371 1.00 0.00 O ATOM 405 NE2 GLN A 30 0.284 8.145 8.130 1.00 0.00 N ATOM 0 H GLN A 30 -1.077 5.231 3.123 1.00 0.00 H new ATOM 0 HA GLN A 30 0.695 7.497 3.248 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.517 7.053 4.529 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.570 5.998 5.560 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.015 8.111 5.765 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.413 8.987 5.250 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.273 8.252 7.905 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.018 8.125 9.104 1.00 0.00 H new ATOM 414 N HIS A 31 1.558 4.654 4.710 1.00 0.00 N ATOM 415 CA HIS A 31 2.697 3.903 5.224 1.00 0.00 C ATOM 416 C HIS A 31 3.843 3.896 4.218 1.00 0.00 C ATOM 417 O HIS A 31 4.986 4.194 4.563 1.00 0.00 O ATOM 418 CB HIS A 31 2.282 2.468 5.552 1.00 0.00 C ATOM 419 CG HIS A 31 3.408 1.484 5.464 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.057 0.982 6.573 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.999 0.908 4.391 1.00 0.00 C ATOM 422 CE1 HIS A 31 4.999 0.141 6.185 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.985 0.078 4.866 1.00 0.00 N ATOM 0 H HIS A 31 0.672 4.149 4.740 1.00 0.00 H new ATOM 0 HA HIS A 31 3.041 4.392 6.136 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.864 2.440 6.558 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.489 2.163 4.869 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.843 1.222 7.541 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.743 1.071 3.354 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.667 -0.403 6.836 1.00 0.00 H new ATOM 431 N GLN A 32 3.529 3.554 2.972 1.00 0.00 N ATOM 432 CA GLN A 32 4.533 3.507 1.917 1.00 0.00 C ATOM 433 C GLN A 32 5.581 4.598 2.114 1.00 0.00 C ATOM 434 O GLN A 32 6.782 4.344 2.013 1.00 0.00 O ATOM 435 CB GLN A 32 3.871 3.661 0.546 1.00 0.00 C ATOM 436 CG GLN A 32 3.188 2.396 0.055 1.00 0.00 C ATOM 437 CD GLN A 32 4.173 1.359 -0.450 1.00 0.00 C ATOM 438 OE1 GLN A 32 5.386 1.518 -0.308 1.00 0.00 O ATOM 439 NE2 GLN A 32 3.655 0.290 -1.043 1.00 0.00 N ATOM 0 H GLN A 32 2.587 3.306 2.669 1.00 0.00 H new ATOM 0 HA GLN A 32 5.030 2.538 1.966 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.137 4.465 0.595 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.625 3.962 -0.181 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.599 1.968 0.866 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.492 2.650 -0.745 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.644 0.200 -1.139 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.269 -0.441 -1.403 1.00 0.00 H new ATOM 448 N ARG A 33 5.119 5.812 2.395 1.00 0.00 N ATOM 449 CA ARG A 33 6.017 6.941 2.605 1.00 0.00 C ATOM 450 C ARG A 33 7.233 6.523 3.426 1.00 0.00 C ATOM 451 O ARG A 33 8.372 6.818 3.062 1.00 0.00 O ATOM 452 CB ARG A 33 5.280 8.081 3.310 1.00 0.00 C ATOM 453 CG ARG A 33 4.447 8.940 2.372 1.00 0.00 C ATOM 454 CD ARG A 33 3.402 8.113 1.640 1.00 0.00 C ATOM 455 NE ARG A 33 2.624 8.919 0.703 1.00 0.00 N ATOM 456 CZ ARG A 33 3.016 9.186 -0.538 1.00 0.00 C ATOM 457 NH1 ARG A 33 4.171 8.713 -0.988 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.253 9.927 -1.332 1.00 0.00 N ATOM 0 H ARG A 33 4.128 6.039 2.482 1.00 0.00 H new ATOM 0 HA ARG A 33 6.360 7.287 1.630 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.630 7.662 4.078 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.008 8.714 3.818 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.955 9.729 2.940 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.099 9.428 1.648 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.893 7.303 1.100 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.731 7.652 2.365 1.00 0.00 H new ATOM 0 HE ARG A 33 1.731 9.298 1.019 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.760 8.143 -0.381 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.470 8.919 -1.941 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.364 10.292 -0.990 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.555 10.131 -2.285 1.00 0.00 H new ATOM 472 N VAL A 34 6.984 5.836 4.536 1.00 0.00 N ATOM 473 CA VAL A 34 8.059 5.377 5.408 1.00 0.00 C ATOM 474 C VAL A 34 9.303 5.016 4.605 1.00 0.00 C ATOM 475 O VAL A 34 10.429 5.273 5.033 1.00 0.00 O ATOM 476 CB VAL A 34 7.625 4.155 6.238 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.437 4.504 7.122 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.295 2.982 5.327 1.00 0.00 C ATOM 0 H VAL A 34 6.048 5.585 4.853 1.00 0.00 H new ATOM 0 HA VAL A 34 8.292 6.201 6.082 1.00 0.00 H new ATOM 0 HB VAL A 34 8.454 3.863 6.883 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.145 3.628 7.701 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.713 5.312 7.800 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.601 4.823 6.499 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.990 2.127 5.931 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.483 3.260 4.655 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.175 2.717 4.741 1.00 0.00 H new ATOM 488 N HIS A 35 9.093 4.419 3.436 1.00 0.00 N ATOM 489 CA HIS A 35 10.198 4.023 2.570 1.00 0.00 C ATOM 490 C HIS A 35 10.555 5.143 1.598 1.00 0.00 C ATOM 491 O HIS A 35 9.684 5.698 0.927 1.00 0.00 O ATOM 492 CB HIS A 35 9.838 2.755 1.795 1.00 0.00 C ATOM 493 CG HIS A 35 9.111 1.736 2.618 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.663 1.135 3.730 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.869 1.215 2.488 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.792 0.286 4.246 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.695 0.316 3.511 1.00 0.00 N ATOM 0 H HIS A 35 8.168 4.199 3.067 1.00 0.00 H new ATOM 0 HA HIS A 35 11.065 3.821 3.199 1.00 0.00 H new ATOM 0 HB2 HIS A 35 9.221 3.026 0.938 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.751 2.308 1.402 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.597 1.317 4.097 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.148 1.461 1.722 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.950 -0.328 5.120 1.00 0.00 H new ATOM 505 N SER A 36 11.841 5.472 1.527 1.00 0.00 N ATOM 506 CA SER A 36 12.313 6.529 0.640 1.00 0.00 C ATOM 507 C SER A 36 13.351 5.993 -0.341 1.00 0.00 C ATOM 508 O SER A 36 13.257 6.218 -1.546 1.00 0.00 O ATOM 509 CB SER A 36 12.909 7.678 1.455 1.00 0.00 C ATOM 510 OG SER A 36 13.140 8.815 0.640 1.00 0.00 O ATOM 0 H SER A 36 12.575 5.021 2.073 1.00 0.00 H new ATOM 0 HA SER A 36 11.460 6.900 0.071 1.00 0.00 H new ATOM 0 HB2 SER A 36 12.232 7.941 2.268 1.00 0.00 H new ATOM 0 HB3 SER A 36 13.846 7.357 1.911 1.00 0.00 H new ATOM 0 HG SER A 36 13.520 9.536 1.184 1.00 0.00 H new ATOM 516 N GLY A 37 14.343 5.282 0.187 1.00 0.00 N ATOM 517 CA GLY A 37 15.385 4.724 -0.654 1.00 0.00 C ATOM 518 C GLY A 37 16.776 5.043 -0.143 1.00 0.00 C ATOM 519 O GLY A 37 17.591 4.143 0.057 1.00 0.00 O ATOM 0 H GLY A 37 14.443 5.083 1.182 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.261 3.643 -0.711 1.00 0.00 H new ATOM 0 HA3 GLY A 37 15.276 5.111 -1.667 1.00 0.00 H new ATOM 523 N GLU A 38 17.047 6.327 0.068 1.00 0.00 N ATOM 524 CA GLU A 38 18.351 6.761 0.557 1.00 0.00 C ATOM 525 C GLU A 38 18.577 6.293 1.992 1.00 0.00 C ATOM 526 O GLU A 38 17.673 5.754 2.631 1.00 0.00 O ATOM 527 CB GLU A 38 18.466 8.285 0.482 1.00 0.00 C ATOM 528 CG GLU A 38 19.885 8.797 0.662 1.00 0.00 C ATOM 529 CD GLU A 38 20.196 9.159 2.102 1.00 0.00 C ATOM 530 OE1 GLU A 38 19.522 10.057 2.647 1.00 0.00 O ATOM 531 OE2 GLU A 38 21.115 8.543 2.683 1.00 0.00 O ATOM 0 H GLU A 38 16.382 7.084 -0.092 1.00 0.00 H new ATOM 0 HA GLU A 38 19.116 6.314 -0.077 1.00 0.00 H new ATOM 0 HB2 GLU A 38 18.086 8.623 -0.482 1.00 0.00 H new ATOM 0 HB3 GLU A 38 17.829 8.727 1.248 1.00 0.00 H new ATOM 0 HG2 GLU A 38 20.588 8.036 0.323 1.00 0.00 H new ATOM 0 HG3 GLU A 38 20.034 9.673 0.031 1.00 0.00 H new ATOM 538 N LYS A 39 19.790 6.502 2.492 1.00 0.00 N ATOM 539 CA LYS A 39 20.138 6.104 3.850 1.00 0.00 C ATOM 540 C LYS A 39 19.528 4.748 4.192 1.00 0.00 C ATOM 541 O LYS A 39 18.898 4.569 5.235 1.00 0.00 O ATOM 542 CB LYS A 39 19.658 7.157 4.851 1.00 0.00 C ATOM 543 CG LYS A 39 18.146 7.251 4.959 1.00 0.00 C ATOM 544 CD LYS A 39 17.582 8.285 3.998 1.00 0.00 C ATOM 545 CE LYS A 39 17.478 9.654 4.652 1.00 0.00 C ATOM 546 NZ LYS A 39 16.336 9.730 5.603 1.00 0.00 N ATOM 0 H LYS A 39 20.550 6.946 1.976 1.00 0.00 H new ATOM 0 HA LYS A 39 21.223 6.021 3.911 1.00 0.00 H new ATOM 0 HB2 LYS A 39 20.070 6.926 5.833 1.00 0.00 H new ATOM 0 HB3 LYS A 39 20.054 8.130 4.560 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.704 6.277 4.748 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.869 7.512 5.980 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.219 8.349 3.116 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.597 7.967 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.405 9.875 5.180 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.360 10.416 3.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.195 10.717 5.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.474 9.381 5.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.540 9.145 6.438 1.00 0.00 H new ATOM 560 N PRO A 40 19.719 3.769 3.295 1.00 0.00 N ATOM 561 CA PRO A 40 19.197 2.412 3.481 1.00 0.00 C ATOM 562 C PRO A 40 19.916 1.663 4.598 1.00 0.00 C ATOM 563 O PRO A 40 20.883 0.942 4.352 1.00 0.00 O ATOM 564 CB PRO A 40 19.461 1.742 2.131 1.00 0.00 C ATOM 565 CG PRO A 40 20.610 2.494 1.553 1.00 0.00 C ATOM 566 CD PRO A 40 20.459 3.912 2.030 1.00 0.00 C ATOM 0 HA PRO A 40 18.146 2.415 3.772 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.701 0.686 2.253 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.586 1.797 1.484 1.00 0.00 H new ATOM 0 HG2 PRO A 40 21.559 2.070 1.882 1.00 0.00 H new ATOM 0 HG3 PRO A 40 20.600 2.445 0.464 1.00 0.00 H new ATOM 0 HD2 PRO A 40 21.427 4.390 2.182 1.00 0.00 H new ATOM 0 HD3 PRO A 40 19.912 4.522 1.311 1.00 0.00 H new ATOM 574 N SER A 41 19.437 1.837 5.825 1.00 0.00 N ATOM 575 CA SER A 41 20.037 1.180 6.980 1.00 0.00 C ATOM 576 C SER A 41 19.155 0.036 7.473 1.00 0.00 C ATOM 577 O SER A 41 18.077 0.260 8.021 1.00 0.00 O ATOM 578 CB SER A 41 20.261 2.188 8.109 1.00 0.00 C ATOM 579 OG SER A 41 19.083 2.930 8.371 1.00 0.00 O ATOM 0 H SER A 41 18.635 2.427 6.045 1.00 0.00 H new ATOM 0 HA SER A 41 20.999 0.769 6.673 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.573 1.664 9.012 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.070 2.867 7.839 1.00 0.00 H new ATOM 0 HG SER A 41 18.308 2.331 8.353 1.00 0.00 H new ATOM 585 N GLY A 42 19.623 -1.192 7.273 1.00 0.00 N ATOM 586 CA GLY A 42 18.866 -2.354 7.702 1.00 0.00 C ATOM 587 C GLY A 42 19.005 -2.620 9.188 1.00 0.00 C ATOM 588 O GLY A 42 20.014 -2.286 9.809 1.00 0.00 O ATOM 0 H GLY A 42 20.513 -1.403 6.822 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.813 -2.208 7.459 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.203 -3.229 7.146 1.00 0.00 H new ATOM 592 N PRO A 43 17.970 -3.234 9.782 1.00 0.00 N ATOM 593 CA PRO A 43 17.957 -3.557 11.212 1.00 0.00 C ATOM 594 C PRO A 43 18.944 -4.664 11.565 1.00 0.00 C ATOM 595 O PRO A 43 19.037 -5.080 12.720 1.00 0.00 O ATOM 596 CB PRO A 43 16.520 -4.024 11.457 1.00 0.00 C ATOM 597 CG PRO A 43 16.052 -4.519 10.132 1.00 0.00 C ATOM 598 CD PRO A 43 16.735 -3.660 9.104 1.00 0.00 C ATOM 0 HA PRO A 43 18.254 -2.706 11.825 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.482 -4.811 12.210 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.894 -3.208 11.818 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.308 -5.570 9.995 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.968 -4.442 10.047 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.949 -4.218 8.192 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.119 -2.808 8.819 1.00 0.00 H new ATOM 606 N SER A 44 19.679 -5.137 10.564 1.00 0.00 N ATOM 607 CA SER A 44 20.658 -6.199 10.769 1.00 0.00 C ATOM 608 C SER A 44 21.322 -6.069 12.137 1.00 0.00 C ATOM 609 O SER A 44 22.082 -5.133 12.384 1.00 0.00 O ATOM 610 CB SER A 44 21.720 -6.162 9.668 1.00 0.00 C ATOM 611 OG SER A 44 21.148 -6.427 8.399 1.00 0.00 O ATOM 0 H SER A 44 19.616 -4.802 9.603 1.00 0.00 H new ATOM 0 HA SER A 44 20.135 -7.155 10.728 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.202 -5.185 9.656 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.496 -6.897 9.882 1.00 0.00 H new ATOM 0 HG SER A 44 21.847 -6.396 7.712 1.00 0.00 H new ATOM 617 N SER A 45 21.028 -7.016 13.022 1.00 0.00 N ATOM 618 CA SER A 45 21.593 -7.007 14.366 1.00 0.00 C ATOM 619 C SER A 45 23.115 -7.111 14.317 1.00 0.00 C ATOM 620 O SER A 45 23.671 -7.863 13.518 1.00 0.00 O ATOM 621 CB SER A 45 21.018 -8.160 15.192 1.00 0.00 C ATOM 622 OG SER A 45 21.026 -7.850 16.575 1.00 0.00 O ATOM 0 H SER A 45 20.402 -7.799 12.833 1.00 0.00 H new ATOM 0 HA SER A 45 21.326 -6.062 14.839 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.998 -8.370 14.869 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.601 -9.064 15.015 1.00 0.00 H new ATOM 0 HG SER A 45 20.652 -8.602 17.081 1.00 0.00 H new ATOM 628 N GLY A 46 23.782 -6.350 15.179 1.00 0.00 N ATOM 629 CA GLY A 46 25.232 -6.370 15.219 1.00 0.00 C ATOM 630 C GLY A 46 25.769 -6.837 16.557 1.00 0.00 C ATOM 631 O GLY A 46 24.977 -7.144 17.446 1.00 0.00 O ATOM 0 H GLY A 46 23.344 -5.720 15.851 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.605 -7.026 14.432 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.612 -5.371 15.007 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 181 6.289 -0.959 3.626 1.00 0.00 ZN