USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 340 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 Single : A 1 LYS N :NH3+ 166:sc= 1.26 (180deg=1.22) USER MOD Single : A 1 LYS NZ :NH3+ 164:sc= -0.0336 (180deg=-0.279) USER MOD Single : A 2 THR OG1 : rot 170:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.183 X(o=-0.18,f=0) USER MOD Single : A 9 THR OG1 : rot 166:sc= 1.29 USER MOD Single : A 10 TYR OH : rot 180:sc= -1.76! USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 1.34 (180deg=1.2) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -174:sc= -1.19 USER MOD Single : A 23 HIS : no HE2:sc= -0.353 K(o=-0.35,f=-3.5!) USER MOD Single : A 25 LYS NZ :NH3+ 137:sc= 1.24 (180deg=0.583) USER MOD Single : A 26 ASN : amide:sc= 0.572 K(o=0.57,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 63:sc= 1.34 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.0186 K(o=-0.019,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.690 11.575 2.043 1.00 0.00 N ATOM 2 CA LYS A 1 10.284 11.792 2.382 1.00 0.00 C ATOM 3 C LYS A 1 9.496 10.646 1.810 1.00 0.00 C ATOM 4 O LYS A 1 9.718 10.276 0.676 1.00 0.00 O ATOM 5 CB LYS A 1 9.805 13.120 1.772 1.00 0.00 C ATOM 6 CG LYS A 1 8.416 13.566 2.200 1.00 0.00 C ATOM 7 CD LYS A 1 8.070 14.920 1.594 1.00 0.00 C ATOM 8 CE LYS A 1 6.756 15.477 2.134 1.00 0.00 C ATOM 9 NZ LYS A 1 6.783 15.668 3.607 1.00 0.00 N ATOM 0 H1 LYS A 1 12.227 12.450 2.210 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.076 10.813 2.636 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.768 11.307 1.041 1.00 0.00 H new ATOM 0 HA LYS A 1 10.149 11.842 3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.518 13.901 2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.821 13.029 0.686 1.00 0.00 H new ATOM 0 HG2 LYS A 1 7.680 12.825 1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 1 8.368 13.627 3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.874 15.625 1.803 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.004 14.824 0.510 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.543 16.431 1.651 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.943 14.799 1.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.997 16.286 3.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.686 14.746 4.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.685 16.106 3.884 1.00 0.00 H new ATOM 25 N THR A 2 8.614 10.048 2.573 1.00 0.00 N ATOM 26 CA THR A 2 7.846 8.970 2.031 1.00 0.00 C ATOM 27 C THR A 2 6.692 9.462 1.189 1.00 0.00 C ATOM 28 O THR A 2 5.871 10.273 1.630 1.00 0.00 O ATOM 29 CB THR A 2 7.397 7.917 3.070 1.00 0.00 C ATOM 30 OG1 THR A 2 6.771 8.524 4.219 1.00 0.00 O ATOM 31 CG2 THR A 2 8.575 7.071 3.499 1.00 0.00 C ATOM 0 H THR A 2 8.418 10.286 3.545 1.00 0.00 H new ATOM 0 HA THR A 2 8.535 8.440 1.373 1.00 0.00 H new ATOM 0 HB THR A 2 6.652 7.281 2.592 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.359 7.828 4.773 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.246 6.333 4.231 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.991 6.560 2.631 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.338 7.709 3.945 1.00 0.00 H new ATOM 39 N CYS A 3 6.678 9.010 -0.016 1.00 0.00 N ATOM 40 CA CYS A 3 5.675 9.338 -0.972 1.00 0.00 C ATOM 41 C CYS A 3 4.530 8.368 -0.837 1.00 0.00 C ATOM 42 O CYS A 3 4.728 7.197 -0.461 1.00 0.00 O ATOM 43 CB CYS A 3 6.254 9.281 -2.382 1.00 0.00 C ATOM 44 SG CYS A 3 7.664 10.398 -2.654 1.00 0.00 S ATOM 0 H CYS A 3 7.391 8.377 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 3 5.315 10.351 -0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.569 8.259 -2.593 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.468 9.526 -3.096 1.00 0.00 H new ATOM 49 N GLU A 4 3.353 8.838 -1.108 1.00 0.00 N ATOM 50 CA GLU A 4 2.184 8.036 -1.002 1.00 0.00 C ATOM 51 C GLU A 4 1.579 7.917 -2.400 1.00 0.00 C ATOM 52 O GLU A 4 1.081 8.900 -2.961 1.00 0.00 O ATOM 53 CB GLU A 4 1.241 8.702 0.000 1.00 0.00 C ATOM 54 CG GLU A 4 0.092 7.851 0.459 1.00 0.00 C ATOM 55 CD GLU A 4 -0.658 8.485 1.595 1.00 0.00 C ATOM 56 OE1 GLU A 4 -0.110 8.547 2.721 1.00 0.00 O ATOM 57 OE2 GLU A 4 -1.811 8.918 1.408 1.00 0.00 O ATOM 0 H GLU A 4 3.179 9.796 -1.411 1.00 0.00 H new ATOM 0 HA GLU A 4 2.392 7.030 -0.637 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.819 9.005 0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.842 9.611 -0.450 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.589 7.681 -0.375 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.465 6.875 0.770 1.00 0.00 H new ATOM 64 N ASN A 5 1.667 6.734 -2.966 1.00 0.00 N ATOM 65 CA ASN A 5 1.260 6.494 -4.353 1.00 0.00 C ATOM 66 C ASN A 5 0.279 5.341 -4.421 1.00 0.00 C ATOM 67 O ASN A 5 0.466 4.337 -3.747 1.00 0.00 O ATOM 68 CB ASN A 5 2.507 6.151 -5.200 1.00 0.00 C ATOM 69 CG ASN A 5 2.221 5.848 -6.681 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.886 5.002 -7.285 1.00 0.00 O ATOM 71 ND2 ASN A 5 1.311 6.572 -7.295 1.00 0.00 N ATOM 0 H ASN A 5 2.021 5.905 -2.488 1.00 0.00 H new ATOM 0 HA ASN A 5 0.780 7.393 -4.741 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.207 6.985 -5.143 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.003 5.287 -4.757 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.142 6.440 -8.292 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.774 7.265 -6.774 1.00 0.00 H new ATOM 78 N LEU A 6 -0.760 5.498 -5.210 1.00 0.00 N ATOM 79 CA LEU A 6 -1.753 4.455 -5.408 1.00 0.00 C ATOM 80 C LEU A 6 -1.169 3.191 -5.978 1.00 0.00 C ATOM 81 O LEU A 6 -0.348 3.219 -6.901 1.00 0.00 O ATOM 82 CB LEU A 6 -2.895 4.932 -6.293 1.00 0.00 C ATOM 83 CG LEU A 6 -4.045 5.615 -5.583 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.985 6.209 -6.583 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.798 4.604 -4.747 1.00 0.00 C ATOM 0 H LEU A 6 -0.945 6.353 -5.735 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.139 4.225 -4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.490 5.622 -7.034 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.289 4.074 -6.838 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.645 6.403 -4.945 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.809 6.698 -6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.454 6.942 -7.191 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.378 5.421 -7.225 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.625 5.098 -4.237 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.188 3.816 -5.392 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.125 4.168 -4.009 1.00 0.00 H new ATOM 97 N ALA A 7 -1.588 2.096 -5.415 1.00 0.00 N ATOM 98 CA ALA A 7 -1.194 0.801 -5.863 1.00 0.00 C ATOM 99 C ALA A 7 -2.025 0.416 -7.066 1.00 0.00 C ATOM 100 O ALA A 7 -3.243 0.224 -6.951 1.00 0.00 O ATOM 101 CB ALA A 7 -1.406 -0.210 -4.752 1.00 0.00 C ATOM 0 H ALA A 7 -2.224 2.082 -4.618 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.139 0.815 -6.137 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.104 -1.199 -5.097 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.807 0.070 -3.886 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.460 -0.229 -4.474 1.00 0.00 H new ATOM 107 N ASP A 8 -1.396 0.321 -8.212 1.00 0.00 N ATOM 108 CA ASP A 8 -2.095 -0.096 -9.425 1.00 0.00 C ATOM 109 C ASP A 8 -2.391 -1.566 -9.329 1.00 0.00 C ATOM 110 O ASP A 8 -3.422 -2.037 -9.785 1.00 0.00 O ATOM 111 CB ASP A 8 -1.254 0.165 -10.683 1.00 0.00 C ATOM 112 CG ASP A 8 -1.959 -0.269 -11.968 1.00 0.00 C ATOM 113 OD1 ASP A 8 -1.881 -1.458 -12.358 1.00 0.00 O ATOM 114 OD2 ASP A 8 -2.596 0.574 -12.624 1.00 0.00 O ATOM 0 H ASP A 8 -0.405 0.524 -8.341 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.014 0.484 -9.508 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.020 1.228 -10.744 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.306 -0.366 -10.597 1.00 0.00 H new ATOM 119 N THR A 9 -1.494 -2.266 -8.676 1.00 0.00 N ATOM 120 CA THR A 9 -1.560 -3.681 -8.521 1.00 0.00 C ATOM 121 C THR A 9 -2.723 -4.088 -7.599 1.00 0.00 C ATOM 122 O THR A 9 -3.318 -5.160 -7.761 1.00 0.00 O ATOM 123 CB THR A 9 -0.239 -4.151 -7.918 1.00 0.00 C ATOM 124 OG1 THR A 9 0.842 -3.477 -8.592 1.00 0.00 O ATOM 125 CG2 THR A 9 -0.081 -5.633 -8.112 1.00 0.00 C ATOM 0 H THR A 9 -0.679 -1.845 -8.229 1.00 0.00 H new ATOM 0 HA THR A 9 -1.731 -4.143 -9.493 1.00 0.00 H new ATOM 0 HB THR A 9 -0.228 -3.925 -6.852 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.668 -3.585 -8.075 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.865 -5.958 -7.678 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.903 -6.154 -7.621 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.090 -5.863 -9.177 1.00 0.00 H new ATOM 133 N TYR A 10 -3.077 -3.223 -6.672 1.00 0.00 N ATOM 134 CA TYR A 10 -4.143 -3.513 -5.746 1.00 0.00 C ATOM 135 C TYR A 10 -5.470 -3.119 -6.383 1.00 0.00 C ATOM 136 O TYR A 10 -5.966 -2.003 -6.211 1.00 0.00 O ATOM 137 CB TYR A 10 -3.921 -2.778 -4.421 1.00 0.00 C ATOM 138 CG TYR A 10 -4.820 -3.208 -3.281 1.00 0.00 C ATOM 139 CD1 TYR A 10 -6.092 -2.682 -3.125 1.00 0.00 C ATOM 140 CD2 TYR A 10 -4.374 -4.121 -2.344 1.00 0.00 C ATOM 141 CE1 TYR A 10 -6.892 -3.054 -2.069 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.167 -4.504 -1.289 1.00 0.00 C ATOM 143 CZ TYR A 10 -6.426 -3.966 -1.153 1.00 0.00 C ATOM 144 OH TYR A 10 -7.217 -4.337 -0.099 1.00 0.00 O ATOM 0 H TYR A 10 -2.638 -2.311 -6.542 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.158 -4.580 -5.524 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.884 -2.919 -4.116 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.062 -1.710 -4.589 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.462 -1.967 -3.845 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.384 -4.541 -2.443 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.880 -2.632 -1.961 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.804 -5.224 -0.570 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.739 -4.990 0.455 1.00 0.00 H new ATOM 154 N LYS A 11 -5.987 -4.002 -7.181 1.00 0.00 N ATOM 155 CA LYS A 11 -7.204 -3.763 -7.896 1.00 0.00 C ATOM 156 C LYS A 11 -8.382 -4.279 -7.103 1.00 0.00 C ATOM 157 O LYS A 11 -8.750 -5.458 -7.200 1.00 0.00 O ATOM 158 CB LYS A 11 -7.114 -4.425 -9.265 1.00 0.00 C ATOM 159 CG LYS A 11 -5.873 -3.987 -10.009 1.00 0.00 C ATOM 160 CD LYS A 11 -5.621 -4.785 -11.259 1.00 0.00 C ATOM 161 CE LYS A 11 -4.276 -4.404 -11.858 1.00 0.00 C ATOM 162 NZ LYS A 11 -4.216 -2.975 -12.262 1.00 0.00 N ATOM 0 H LYS A 11 -5.573 -4.917 -7.356 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.351 -2.692 -8.039 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.106 -5.509 -9.147 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.999 -4.175 -9.851 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.967 -2.933 -10.271 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.010 -4.076 -9.348 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.637 -5.850 -11.029 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.415 -4.603 -11.983 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.488 -4.606 -11.132 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.078 -5.032 -12.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.327 -2.795 -12.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.021 -2.756 -12.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.259 -2.373 -11.415 1.00 0.00 H new ATOM 176 N GLY A 12 -8.902 -3.434 -6.268 1.00 0.00 N ATOM 177 CA GLY A 12 -10.025 -3.772 -5.461 1.00 0.00 C ATOM 178 C GLY A 12 -10.108 -2.851 -4.275 1.00 0.00 C ATOM 179 O GLY A 12 -9.201 -2.034 -4.072 1.00 0.00 O ATOM 0 H GLY A 12 -8.555 -2.485 -6.129 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.940 -3.702 -6.050 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.942 -4.805 -5.123 1.00 0.00 H new ATOM 183 N PRO A 13 -11.181 -2.911 -3.498 1.00 0.00 N ATOM 184 CA PRO A 13 -11.332 -2.099 -2.305 1.00 0.00 C ATOM 185 C PRO A 13 -10.554 -2.685 -1.131 1.00 0.00 C ATOM 186 O PRO A 13 -10.333 -3.898 -1.059 1.00 0.00 O ATOM 187 CB PRO A 13 -12.844 -2.153 -2.011 1.00 0.00 C ATOM 188 CG PRO A 13 -13.452 -2.916 -3.145 1.00 0.00 C ATOM 189 CD PRO A 13 -12.355 -3.752 -3.721 1.00 0.00 C ATOM 0 HA PRO A 13 -10.953 -1.087 -2.448 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -13.040 -2.646 -1.059 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -13.265 -1.150 -1.944 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -14.275 -3.540 -2.797 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -13.860 -2.239 -3.895 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.269 -4.715 -3.217 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.513 -3.959 -4.779 1.00 0.00 H new ATOM 197 N CYS A 14 -10.123 -1.835 -0.244 1.00 0.00 N ATOM 198 CA CYS A 14 -9.417 -2.259 0.936 1.00 0.00 C ATOM 199 C CYS A 14 -10.393 -2.841 1.946 1.00 0.00 C ATOM 200 O CYS A 14 -11.235 -2.117 2.509 1.00 0.00 O ATOM 201 CB CYS A 14 -8.640 -1.088 1.555 1.00 0.00 C ATOM 202 SG CYS A 14 -7.771 -1.502 3.104 1.00 0.00 S ATOM 0 H CYS A 14 -10.250 -0.826 -0.317 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.700 -3.030 0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.912 -0.726 0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.333 -0.269 1.748 1.00 0.00 H new ATOM 207 N PHE A 15 -10.338 -4.148 2.119 1.00 0.00 N ATOM 208 CA PHE A 15 -11.173 -4.820 3.095 1.00 0.00 C ATOM 209 C PHE A 15 -10.383 -5.051 4.370 1.00 0.00 C ATOM 210 O PHE A 15 -10.938 -5.150 5.462 1.00 0.00 O ATOM 211 CB PHE A 15 -11.705 -6.157 2.554 1.00 0.00 C ATOM 212 CG PHE A 15 -12.594 -6.026 1.348 1.00 0.00 C ATOM 213 CD1 PHE A 15 -13.897 -5.581 1.477 1.00 0.00 C ATOM 214 CD2 PHE A 15 -12.128 -6.354 0.091 1.00 0.00 C ATOM 215 CE1 PHE A 15 -14.717 -5.461 0.376 1.00 0.00 C ATOM 216 CE2 PHE A 15 -12.941 -6.238 -1.016 1.00 0.00 C ATOM 217 CZ PHE A 15 -14.239 -5.790 -0.874 1.00 0.00 C ATOM 0 H PHE A 15 -9.721 -4.767 1.594 1.00 0.00 H new ATOM 0 HA PHE A 15 -12.031 -4.182 3.307 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.859 -6.795 2.300 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.258 -6.662 3.346 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -14.277 -5.324 2.455 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -11.114 -6.706 -0.027 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -15.732 -5.110 0.492 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -12.563 -6.497 -1.994 1.00 0.00 H new ATOM 0 HZ PHE A 15 -14.878 -5.698 -1.740 1.00 0.00 H new ATOM 227 N THR A 16 -9.091 -5.164 4.226 1.00 0.00 N ATOM 228 CA THR A 16 -8.216 -5.353 5.341 1.00 0.00 C ATOM 229 C THR A 16 -6.952 -4.519 5.119 1.00 0.00 C ATOM 230 O THR A 16 -6.256 -4.692 4.106 1.00 0.00 O ATOM 231 CB THR A 16 -7.847 -6.844 5.464 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.056 -7.639 5.444 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.100 -7.117 6.760 1.00 0.00 C ATOM 0 H THR A 16 -8.616 -5.127 3.324 1.00 0.00 H new ATOM 0 HA THR A 16 -8.709 -5.037 6.260 1.00 0.00 H new ATOM 0 HB THR A 16 -7.202 -7.108 4.626 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.825 -8.588 5.521 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.852 -8.177 6.821 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.183 -6.528 6.783 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.729 -6.842 7.607 1.00 0.00 H new ATOM 241 N THR A 17 -6.663 -3.621 6.043 1.00 0.00 N ATOM 242 CA THR A 17 -5.521 -2.740 5.910 1.00 0.00 C ATOM 243 C THR A 17 -4.195 -3.538 6.014 1.00 0.00 C ATOM 244 O THR A 17 -3.212 -3.211 5.353 1.00 0.00 O ATOM 245 CB THR A 17 -5.585 -1.547 6.927 1.00 0.00 C ATOM 246 OG1 THR A 17 -4.581 -0.572 6.640 1.00 0.00 O ATOM 247 CG2 THR A 17 -5.427 -2.012 8.366 1.00 0.00 C ATOM 0 H THR A 17 -7.206 -3.484 6.895 1.00 0.00 H new ATOM 0 HA THR A 17 -5.553 -2.294 4.916 1.00 0.00 H new ATOM 0 HB THR A 17 -6.573 -1.100 6.814 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.643 0.162 7.287 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.478 -1.152 9.034 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.227 -2.711 8.612 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.463 -2.507 8.485 1.00 0.00 H new ATOM 255 N GLY A 18 -4.209 -4.627 6.791 1.00 0.00 N ATOM 256 CA GLY A 18 -3.046 -5.488 6.908 1.00 0.00 C ATOM 257 C GLY A 18 -2.684 -6.123 5.579 1.00 0.00 C ATOM 258 O GLY A 18 -1.508 -6.266 5.251 1.00 0.00 O ATOM 0 H GLY A 18 -5.013 -4.925 7.343 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.200 -4.909 7.277 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.243 -6.268 7.643 1.00 0.00 H new ATOM 262 N SER A 19 -3.698 -6.465 4.803 1.00 0.00 N ATOM 263 CA SER A 19 -3.514 -7.043 3.493 1.00 0.00 C ATOM 264 C SER A 19 -2.962 -5.985 2.531 1.00 0.00 C ATOM 265 O SER A 19 -2.222 -6.296 1.607 1.00 0.00 O ATOM 266 CB SER A 19 -4.857 -7.558 2.996 1.00 0.00 C ATOM 267 OG SER A 19 -5.484 -8.331 4.004 1.00 0.00 O ATOM 0 H SER A 19 -4.675 -6.347 5.070 1.00 0.00 H new ATOM 0 HA SER A 19 -2.802 -7.867 3.544 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.497 -6.720 2.718 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.715 -8.161 2.099 1.00 0.00 H new ATOM 0 HG SER A 19 -6.301 -8.735 3.645 1.00 0.00 H new ATOM 273 N CYS A 20 -3.321 -4.738 2.777 1.00 0.00 N ATOM 274 CA CYS A 20 -2.864 -3.619 1.976 1.00 0.00 C ATOM 275 C CYS A 20 -1.393 -3.361 2.271 1.00 0.00 C ATOM 276 O CYS A 20 -0.564 -3.210 1.355 1.00 0.00 O ATOM 277 CB CYS A 20 -3.693 -2.389 2.311 1.00 0.00 C ATOM 278 SG CYS A 20 -3.321 -0.937 1.313 1.00 0.00 S ATOM 0 H CYS A 20 -3.941 -4.473 3.542 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.980 -3.846 0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.748 -2.635 2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.541 -2.140 3.361 1.00 0.00 H new ATOM 283 N ASP A 21 -1.074 -3.352 3.563 1.00 0.00 N ATOM 284 CA ASP A 21 0.289 -3.204 4.051 1.00 0.00 C ATOM 285 C ASP A 21 1.161 -4.282 3.459 1.00 0.00 C ATOM 286 O ASP A 21 2.187 -3.999 2.838 1.00 0.00 O ATOM 287 CB ASP A 21 0.306 -3.302 5.586 1.00 0.00 C ATOM 288 CG ASP A 21 1.703 -3.404 6.179 1.00 0.00 C ATOM 289 OD1 ASP A 21 2.381 -2.375 6.323 1.00 0.00 O ATOM 290 OD2 ASP A 21 2.132 -4.536 6.557 1.00 0.00 O ATOM 0 H ASP A 21 -1.765 -3.449 4.307 1.00 0.00 H new ATOM 0 HA ASP A 21 0.673 -2.229 3.752 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.192 -2.426 6.002 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.273 -4.174 5.892 1.00 0.00 H new ATOM 295 N ASP A 22 0.699 -5.508 3.589 1.00 0.00 N ATOM 296 CA ASP A 22 1.409 -6.682 3.102 1.00 0.00 C ATOM 297 C ASP A 22 1.636 -6.609 1.595 1.00 0.00 C ATOM 298 O ASP A 22 2.734 -6.911 1.112 1.00 0.00 O ATOM 299 CB ASP A 22 0.618 -7.940 3.441 1.00 0.00 C ATOM 300 CG ASP A 22 1.336 -9.210 3.061 1.00 0.00 C ATOM 301 OD1 ASP A 22 2.095 -9.742 3.894 1.00 0.00 O ATOM 302 OD2 ASP A 22 1.136 -9.717 1.946 1.00 0.00 O ATOM 0 H ASP A 22 -0.190 -5.724 4.040 1.00 0.00 H new ATOM 0 HA ASP A 22 2.383 -6.715 3.591 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.409 -7.954 4.511 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.344 -7.906 2.929 1.00 0.00 H new ATOM 307 N HIS A 23 0.612 -6.172 0.876 1.00 0.00 N ATOM 308 CA HIS A 23 0.638 -6.052 -0.573 1.00 0.00 C ATOM 309 C HIS A 23 1.721 -5.062 -1.007 1.00 0.00 C ATOM 310 O HIS A 23 2.618 -5.411 -1.762 1.00 0.00 O ATOM 311 CB HIS A 23 -0.751 -5.599 -1.077 1.00 0.00 C ATOM 312 CG HIS A 23 -0.939 -5.620 -2.568 1.00 0.00 C ATOM 313 ND1 HIS A 23 -1.754 -6.518 -3.223 1.00 0.00 N ATOM 314 CD2 HIS A 23 -0.433 -4.811 -3.527 1.00 0.00 C ATOM 315 CE1 HIS A 23 -1.717 -6.234 -4.527 1.00 0.00 C ATOM 316 NE2 HIS A 23 -0.927 -5.203 -4.765 1.00 0.00 N ATOM 0 H HIS A 23 -0.275 -5.886 1.291 1.00 0.00 H new ATOM 0 HA HIS A 23 0.874 -7.022 -1.010 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.508 -6.239 -0.624 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.935 -4.586 -0.720 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -2.291 -7.268 -2.788 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.248 -3.990 -3.357 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.261 -6.776 -5.287 1.00 0.00 H new ATOM 324 N CYS A 24 1.666 -3.851 -0.497 1.00 0.00 N ATOM 325 CA CYS A 24 2.638 -2.827 -0.871 1.00 0.00 C ATOM 326 C CYS A 24 4.071 -3.227 -0.487 1.00 0.00 C ATOM 327 O CYS A 24 5.025 -2.863 -1.153 1.00 0.00 O ATOM 328 CB CYS A 24 2.275 -1.479 -0.266 1.00 0.00 C ATOM 329 SG CYS A 24 0.669 -0.808 -0.818 1.00 0.00 S ATOM 0 H CYS A 24 0.964 -3.544 0.176 1.00 0.00 H new ATOM 0 HA CYS A 24 2.604 -2.736 -1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.261 -1.575 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.058 -0.762 -0.512 1.00 0.00 H new ATOM 334 N LYS A 25 4.204 -4.003 0.555 1.00 0.00 N ATOM 335 CA LYS A 25 5.502 -4.454 1.011 1.00 0.00 C ATOM 336 C LYS A 25 6.044 -5.629 0.207 1.00 0.00 C ATOM 337 O LYS A 25 7.182 -5.608 -0.220 1.00 0.00 O ATOM 338 CB LYS A 25 5.439 -4.786 2.486 1.00 0.00 C ATOM 339 CG LYS A 25 5.347 -3.550 3.346 1.00 0.00 C ATOM 340 CD LYS A 25 4.763 -3.827 4.714 1.00 0.00 C ATOM 341 CE LYS A 25 5.495 -4.896 5.478 1.00 0.00 C ATOM 342 NZ LYS A 25 4.851 -5.144 6.780 1.00 0.00 N ATOM 0 H LYS A 25 3.421 -4.343 1.114 1.00 0.00 H new ATOM 0 HA LYS A 25 6.204 -3.635 0.852 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.576 -5.424 2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.325 -5.356 2.766 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.341 -3.119 3.461 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.734 -2.805 2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.772 -2.906 5.296 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.720 -4.123 4.601 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.514 -5.817 4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.531 -4.595 5.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.804 -6.168 6.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.405 -4.690 7.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.889 -4.750 6.772 1.00 0.00 H new ATOM 356 N ASN A 26 5.248 -6.642 0.005 1.00 0.00 N ATOM 357 CA ASN A 26 5.737 -7.847 -0.663 1.00 0.00 C ATOM 358 C ASN A 26 5.550 -7.821 -2.163 1.00 0.00 C ATOM 359 O ASN A 26 6.369 -8.354 -2.905 1.00 0.00 O ATOM 360 CB ASN A 26 5.133 -9.110 -0.059 1.00 0.00 C ATOM 361 CG ASN A 26 5.505 -9.289 1.399 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.534 -9.873 1.724 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.668 -8.807 2.286 1.00 0.00 N ATOM 0 H ASN A 26 4.267 -6.672 0.284 1.00 0.00 H new ATOM 0 HA ASN A 26 6.813 -7.863 -0.488 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.048 -9.071 -0.152 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.470 -9.978 -0.626 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.863 -8.912 3.282 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.822 -8.327 1.980 1.00 0.00 H new ATOM 370 N LYS A 27 4.489 -7.204 -2.619 1.00 0.00 N ATOM 371 CA LYS A 27 4.216 -7.159 -4.038 1.00 0.00 C ATOM 372 C LYS A 27 4.912 -5.961 -4.666 1.00 0.00 C ATOM 373 O LYS A 27 5.678 -6.109 -5.613 1.00 0.00 O ATOM 374 CB LYS A 27 2.695 -7.100 -4.286 1.00 0.00 C ATOM 375 CG LYS A 27 2.272 -7.085 -5.748 1.00 0.00 C ATOM 376 CD LYS A 27 2.691 -8.352 -6.468 1.00 0.00 C ATOM 377 CE LYS A 27 2.193 -8.366 -7.905 1.00 0.00 C ATOM 378 NZ LYS A 27 2.569 -9.606 -8.606 1.00 0.00 N ATOM 0 H LYS A 27 3.802 -6.728 -2.034 1.00 0.00 H new ATOM 0 HA LYS A 27 4.604 -8.065 -4.503 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.231 -7.958 -3.800 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.299 -6.207 -3.802 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.190 -6.971 -5.812 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.713 -6.221 -6.245 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.778 -8.436 -6.457 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.299 -9.220 -5.937 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.108 -8.259 -7.914 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.603 -7.509 -8.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.211 -9.575 -9.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.605 -9.696 -8.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.157 -10.423 -8.111 1.00 0.00 H new ATOM 392 N GLU A 28 4.707 -4.794 -4.084 1.00 0.00 N ATOM 393 CA GLU A 28 5.283 -3.561 -4.619 1.00 0.00 C ATOM 394 C GLU A 28 6.705 -3.338 -4.112 1.00 0.00 C ATOM 395 O GLU A 28 7.444 -2.516 -4.661 1.00 0.00 O ATOM 396 CB GLU A 28 4.400 -2.360 -4.287 1.00 0.00 C ATOM 397 CG GLU A 28 3.023 -2.403 -4.930 1.00 0.00 C ATOM 398 CD GLU A 28 3.099 -2.406 -6.439 1.00 0.00 C ATOM 399 OE1 GLU A 28 2.970 -3.474 -7.054 1.00 0.00 O ATOM 400 OE2 GLU A 28 3.301 -1.337 -7.039 1.00 0.00 O ATOM 0 H GLU A 28 4.147 -4.668 -3.241 1.00 0.00 H new ATOM 0 HA GLU A 28 5.331 -3.667 -5.703 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.282 -2.298 -3.205 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.909 -1.450 -4.605 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.494 -3.294 -4.593 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.442 -1.542 -4.599 1.00 0.00 H new ATOM 407 N HIS A 29 7.073 -4.086 -3.068 1.00 0.00 N ATOM 408 CA HIS A 29 8.418 -4.037 -2.444 1.00 0.00 C ATOM 409 C HIS A 29 8.703 -2.666 -1.833 1.00 0.00 C ATOM 410 O HIS A 29 9.846 -2.212 -1.790 1.00 0.00 O ATOM 411 CB HIS A 29 9.520 -4.424 -3.450 1.00 0.00 C ATOM 412 CG HIS A 29 9.402 -5.817 -3.990 1.00 0.00 C ATOM 413 ND1 HIS A 29 9.247 -6.113 -5.329 1.00 0.00 N ATOM 414 CD2 HIS A 29 9.440 -7.006 -3.348 1.00 0.00 C ATOM 415 CE1 HIS A 29 9.193 -7.441 -5.456 1.00 0.00 C ATOM 416 NE2 HIS A 29 9.306 -8.035 -4.279 1.00 0.00 N ATOM 0 H HIS A 29 6.445 -4.753 -2.620 1.00 0.00 H new ATOM 0 HA HIS A 29 8.424 -4.771 -1.638 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.498 -3.721 -4.283 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.491 -4.315 -2.967 1.00 0.00 H new ATOM 0 HD2 HIS A 29 9.556 -7.138 -2.282 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.073 -7.961 -6.395 1.00 0.00 H new ATOM 0 HE2 HIS A 29 9.297 -9.038 -4.092 1.00 0.00 H new ATOM 424 N LEU A 30 7.681 -2.049 -1.311 1.00 0.00 N ATOM 425 CA LEU A 30 7.797 -0.725 -0.742 1.00 0.00 C ATOM 426 C LEU A 30 7.801 -0.776 0.782 1.00 0.00 C ATOM 427 O LEU A 30 7.720 -1.866 1.371 1.00 0.00 O ATOM 428 CB LEU A 30 6.661 0.149 -1.261 1.00 0.00 C ATOM 429 CG LEU A 30 6.621 0.309 -2.780 1.00 0.00 C ATOM 430 CD1 LEU A 30 5.419 1.107 -3.216 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.904 0.939 -3.290 1.00 0.00 C ATOM 0 H LEU A 30 6.742 -2.445 -1.265 1.00 0.00 H new ATOM 0 HA LEU A 30 8.748 -0.290 -1.049 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.714 -0.275 -0.929 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.744 1.137 -0.807 1.00 0.00 H new ATOM 0 HG LEU A 30 6.533 -0.686 -3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.420 1.203 -4.302 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.509 0.598 -2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.457 2.098 -2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.853 1.043 -4.374 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.032 1.922 -2.837 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.751 0.305 -3.026 1.00 0.00 H new ATOM 443 N ARG A 31 7.903 0.400 1.405 1.00 0.00 N ATOM 444 CA ARG A 31 7.951 0.544 2.863 1.00 0.00 C ATOM 445 C ARG A 31 6.724 -0.065 3.536 1.00 0.00 C ATOM 446 O ARG A 31 6.849 -0.878 4.451 1.00 0.00 O ATOM 447 CB ARG A 31 8.067 2.032 3.268 1.00 0.00 C ATOM 448 CG ARG A 31 8.051 2.260 4.781 1.00 0.00 C ATOM 449 CD ARG A 31 8.020 3.738 5.153 1.00 0.00 C ATOM 450 NE ARG A 31 7.910 3.924 6.615 1.00 0.00 N ATOM 451 CZ ARG A 31 7.509 5.050 7.253 1.00 0.00 C ATOM 452 NH1 ARG A 31 7.144 6.134 6.561 1.00 0.00 N ATOM 453 NH2 ARG A 31 7.461 5.076 8.584 1.00 0.00 N ATOM 0 H ARG A 31 7.955 1.289 0.907 1.00 0.00 H new ATOM 0 HA ARG A 31 8.835 0.004 3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.991 2.440 2.858 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.245 2.587 2.817 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.181 1.763 5.210 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.933 1.797 5.223 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.925 4.225 4.790 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.177 4.222 4.659 1.00 0.00 H new ATOM 0 HE ARG A 31 8.160 3.127 7.201 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.166 6.119 5.541 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.844 6.976 7.053 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.726 4.250 9.120 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.160 5.922 9.067 1.00 0.00 H new ATOM 467 N SER A 32 5.550 0.328 3.083 1.00 0.00 N ATOM 468 CA SER A 32 4.310 -0.108 3.684 1.00 0.00 C ATOM 469 C SER A 32 3.153 0.305 2.773 1.00 0.00 C ATOM 470 O SER A 32 3.382 0.834 1.678 1.00 0.00 O ATOM 471 CB SER A 32 4.171 0.548 5.078 1.00 0.00 C ATOM 472 OG SER A 32 3.031 0.085 5.804 1.00 0.00 O ATOM 0 H SER A 32 5.431 0.957 2.289 1.00 0.00 H new ATOM 0 HA SER A 32 4.297 -1.191 3.804 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.071 0.346 5.659 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.104 1.629 4.959 1.00 0.00 H new ATOM 0 HG SER A 32 3.123 -0.875 5.980 1.00 0.00 H new ATOM 478 N GLY A 33 1.949 0.082 3.226 1.00 0.00 N ATOM 479 CA GLY A 33 0.767 0.430 2.501 1.00 0.00 C ATOM 480 C GLY A 33 -0.250 0.962 3.461 1.00 0.00 C ATOM 481 O GLY A 33 -0.102 0.759 4.673 1.00 0.00 O ATOM 0 H GLY A 33 1.763 -0.356 4.128 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.997 1.178 1.742 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.373 -0.443 1.980 1.00 0.00 H new ATOM 485 N ARG A 34 -1.229 1.672 2.965 1.00 0.00 N ATOM 486 CA ARG A 34 -2.263 2.247 3.799 1.00 0.00 C ATOM 487 C ARG A 34 -3.533 2.481 2.992 1.00 0.00 C ATOM 488 O ARG A 34 -3.479 2.777 1.783 1.00 0.00 O ATOM 489 CB ARG A 34 -1.768 3.558 4.436 1.00 0.00 C ATOM 490 CG ARG A 34 -1.271 4.585 3.435 1.00 0.00 C ATOM 491 CD ARG A 34 -0.699 5.806 4.119 1.00 0.00 C ATOM 492 NE ARG A 34 0.458 5.487 4.963 1.00 0.00 N ATOM 493 CZ ARG A 34 1.492 6.309 5.200 1.00 0.00 C ATOM 494 NH1 ARG A 34 1.592 7.487 4.568 1.00 0.00 N ATOM 495 NH2 ARG A 34 2.448 5.934 6.040 1.00 0.00 N ATOM 0 H ARG A 34 -1.336 1.871 1.970 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.496 1.544 4.599 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.580 3.996 5.017 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.963 3.329 5.135 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.509 4.134 2.800 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.092 4.885 2.784 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.404 6.536 3.365 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.472 6.272 4.729 1.00 0.00 H new ATOM 0 HE ARG A 34 0.478 4.568 5.405 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.877 7.768 3.897 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.383 8.102 4.758 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.394 5.026 6.501 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.237 6.554 6.225 1.00 0.00 H new ATOM 509 N CYS A 35 -4.658 2.354 3.639 1.00 0.00 N ATOM 510 CA CYS A 35 -5.929 2.545 2.986 1.00 0.00 C ATOM 511 C CYS A 35 -6.495 3.889 3.385 1.00 0.00 C ATOM 512 O CYS A 35 -6.798 4.134 4.550 1.00 0.00 O ATOM 513 CB CYS A 35 -6.897 1.417 3.359 1.00 0.00 C ATOM 514 SG CYS A 35 -6.186 -0.248 3.144 1.00 0.00 S ATOM 0 H CYS A 35 -4.723 2.116 4.629 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.789 2.522 1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.205 1.541 4.397 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.795 1.502 2.748 1.00 0.00 H new ATOM 519 N ARG A 36 -6.581 4.772 2.439 1.00 0.00 N ATOM 520 CA ARG A 36 -7.103 6.098 2.684 1.00 0.00 C ATOM 521 C ARG A 36 -8.629 6.100 2.599 1.00 0.00 C ATOM 522 O ARG A 36 -9.237 5.058 2.348 1.00 0.00 O ATOM 523 CB ARG A 36 -6.485 7.104 1.723 1.00 0.00 C ATOM 524 CG ARG A 36 -5.012 7.410 1.972 1.00 0.00 C ATOM 525 CD ARG A 36 -4.813 8.113 3.306 1.00 0.00 C ATOM 526 NE ARG A 36 -3.416 8.459 3.552 1.00 0.00 N ATOM 527 CZ ARG A 36 -2.912 8.799 4.741 1.00 0.00 C ATOM 528 NH1 ARG A 36 -3.707 8.935 5.797 1.00 0.00 N ATOM 529 NH2 ARG A 36 -1.620 9.025 4.860 1.00 0.00 N ATOM 0 H ARG A 36 -6.295 4.603 1.475 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.830 6.399 3.695 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.596 6.728 0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.049 8.035 1.782 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.438 6.483 1.957 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.627 8.036 1.167 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.418 9.019 3.329 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.172 7.469 4.109 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.778 8.440 2.757 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.711 8.779 5.703 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.314 9.195 6.701 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.010 8.940 4.047 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.229 9.285 5.765 1.00 0.00 H new ATOM 543 N ASP A 37 -9.227 7.270 2.792 1.00 0.00 N ATOM 544 CA ASP A 37 -10.701 7.461 2.826 1.00 0.00 C ATOM 545 C ASP A 37 -11.401 6.992 1.552 1.00 0.00 C ATOM 546 O ASP A 37 -12.593 6.726 1.564 1.00 0.00 O ATOM 547 CB ASP A 37 -11.066 8.932 3.094 1.00 0.00 C ATOM 548 CG ASP A 37 -10.631 9.871 1.989 1.00 0.00 C ATOM 549 OD1 ASP A 37 -9.447 10.254 1.956 1.00 0.00 O ATOM 550 OD2 ASP A 37 -11.463 10.260 1.154 1.00 0.00 O ATOM 0 H ASP A 37 -8.707 8.136 2.933 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.056 6.837 3.646 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -12.145 9.013 3.225 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.607 9.248 4.031 1.00 0.00 H new ATOM 555 N ASP A 38 -10.666 6.882 0.462 1.00 0.00 N ATOM 556 CA ASP A 38 -11.237 6.395 -0.801 1.00 0.00 C ATOM 557 C ASP A 38 -11.179 4.877 -0.890 1.00 0.00 C ATOM 558 O ASP A 38 -11.350 4.315 -1.971 1.00 0.00 O ATOM 559 CB ASP A 38 -10.534 7.003 -2.023 1.00 0.00 C ATOM 560 CG ASP A 38 -10.833 8.468 -2.239 1.00 0.00 C ATOM 561 OD1 ASP A 38 -11.979 8.808 -2.649 1.00 0.00 O ATOM 562 OD2 ASP A 38 -9.931 9.302 -2.057 1.00 0.00 O ATOM 0 H ASP A 38 -9.675 7.120 0.415 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.279 6.713 -0.807 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.457 6.875 -1.911 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.830 6.447 -2.913 1.00 0.00 H new ATOM 567 N PHE A 39 -10.911 4.226 0.258 1.00 0.00 N ATOM 568 CA PHE A 39 -10.840 2.751 0.428 1.00 0.00 C ATOM 569 C PHE A 39 -9.958 2.046 -0.594 1.00 0.00 C ATOM 570 O PHE A 39 -10.121 0.853 -0.867 1.00 0.00 O ATOM 571 CB PHE A 39 -12.235 2.067 0.582 1.00 0.00 C ATOM 572 CG PHE A 39 -13.252 2.313 -0.501 1.00 0.00 C ATOM 573 CD1 PHE A 39 -14.258 3.243 -0.316 1.00 0.00 C ATOM 574 CD2 PHE A 39 -13.212 1.605 -1.686 1.00 0.00 C ATOM 575 CE1 PHE A 39 -15.204 3.465 -1.292 1.00 0.00 C ATOM 576 CE2 PHE A 39 -14.152 1.824 -2.669 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.151 2.754 -2.473 1.00 0.00 C ATOM 0 H PHE A 39 -10.730 4.726 1.128 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.335 2.624 1.386 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.076 0.991 0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.666 2.392 1.529 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -14.303 3.803 0.606 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -12.435 0.871 -1.844 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -15.985 4.194 -1.133 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -14.106 1.267 -3.593 1.00 0.00 H new ATOM 0 HZ PHE A 39 -15.890 2.925 -3.242 1.00 0.00 H new ATOM 587 N ARG A 40 -8.989 2.754 -1.093 1.00 0.00 N ATOM 588 CA ARG A 40 -8.077 2.209 -2.055 1.00 0.00 C ATOM 589 C ARG A 40 -6.698 2.205 -1.397 1.00 0.00 C ATOM 590 O ARG A 40 -6.509 2.867 -0.358 1.00 0.00 O ATOM 591 CB ARG A 40 -8.085 3.076 -3.324 1.00 0.00 C ATOM 592 CG ARG A 40 -7.625 2.375 -4.589 1.00 0.00 C ATOM 593 CD ARG A 40 -8.639 1.322 -5.034 1.00 0.00 C ATOM 594 NE ARG A 40 -8.255 0.693 -6.291 1.00 0.00 N ATOM 595 CZ ARG A 40 -9.064 -0.041 -7.072 1.00 0.00 C ATOM 596 NH1 ARG A 40 -10.341 -0.219 -6.747 1.00 0.00 N ATOM 597 NH2 ARG A 40 -8.589 -0.567 -8.193 1.00 0.00 N ATOM 0 H ARG A 40 -8.808 3.727 -0.845 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.357 1.198 -2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -9.096 3.450 -3.483 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.447 3.943 -3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.484 3.108 -5.384 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.658 1.903 -4.416 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.733 0.560 -4.261 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -9.619 1.786 -5.145 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.292 0.821 -6.603 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.715 0.204 -5.897 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.947 -0.778 -7.347 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.616 -0.413 -8.456 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.197 -1.126 -8.792 1.00 0.00 H new ATOM 611 N CYS A 41 -5.759 1.497 -1.962 1.00 0.00 N ATOM 612 CA CYS A 41 -4.450 1.386 -1.364 1.00 0.00 C ATOM 613 C CYS A 41 -3.444 2.347 -1.893 1.00 0.00 C ATOM 614 O CYS A 41 -3.162 2.399 -3.092 1.00 0.00 O ATOM 615 CB CYS A 41 -3.911 -0.020 -1.437 1.00 0.00 C ATOM 616 SG CYS A 41 -4.636 -1.103 -0.210 1.00 0.00 S ATOM 0 H CYS A 41 -5.873 0.986 -2.837 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.611 1.654 -0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.100 -0.426 -2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.830 0.002 -1.302 1.00 0.00 H new ATOM 621 N TRP A 42 -2.911 3.102 -0.989 1.00 0.00 N ATOM 622 CA TRP A 42 -1.829 3.980 -1.248 1.00 0.00 C ATOM 623 C TRP A 42 -0.603 3.371 -0.619 1.00 0.00 C ATOM 624 O TRP A 42 -0.564 3.140 0.594 1.00 0.00 O ATOM 625 CB TRP A 42 -2.082 5.364 -0.659 1.00 0.00 C ATOM 626 CG TRP A 42 -2.842 6.328 -1.538 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.296 7.325 -2.298 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.264 6.410 -1.746 1.00 0.00 C ATOM 629 NE1 TRP A 42 -3.282 8.032 -2.938 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.493 7.489 -2.626 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.363 5.688 -1.283 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.765 7.853 -3.036 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.628 6.056 -1.700 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.813 7.132 -2.566 1.00 0.00 C ATOM 0 H TRP A 42 -3.230 3.122 -0.021 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.703 4.107 -2.323 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.631 5.245 0.275 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.120 5.812 -0.409 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.238 7.527 -2.382 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -3.133 8.835 -3.549 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.228 4.855 -0.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.917 8.684 -3.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.486 5.502 -1.350 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.815 7.398 -2.870 1.00 0.00 H new ATOM 645 N CYS A 43 0.359 3.078 -1.412 1.00 0.00 N ATOM 646 CA CYS A 43 1.559 2.487 -0.935 1.00 0.00 C ATOM 647 C CYS A 43 2.520 3.569 -0.510 1.00 0.00 C ATOM 648 O CYS A 43 2.630 4.619 -1.160 1.00 0.00 O ATOM 649 CB CYS A 43 2.180 1.590 -1.994 1.00 0.00 C ATOM 650 SG CYS A 43 1.118 0.203 -2.527 1.00 0.00 S ATOM 0 H CYS A 43 0.339 3.241 -2.419 1.00 0.00 H new ATOM 0 HA CYS A 43 1.328 1.862 -0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.429 2.196 -2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.116 1.187 -1.608 1.00 0.00 H new ATOM 655 N THR A 44 3.171 3.340 0.584 1.00 0.00 N ATOM 656 CA THR A 44 4.096 4.264 1.143 1.00 0.00 C ATOM 657 C THR A 44 5.493 3.882 0.679 1.00 0.00 C ATOM 658 O THR A 44 5.942 2.754 0.924 1.00 0.00 O ATOM 659 CB THR A 44 4.015 4.162 2.664 1.00 0.00 C ATOM 660 OG1 THR A 44 2.632 4.173 3.034 1.00 0.00 O ATOM 661 CG2 THR A 44 4.728 5.330 3.330 1.00 0.00 C ATOM 0 H THR A 44 3.069 2.482 1.126 1.00 0.00 H new ATOM 0 HA THR A 44 3.870 5.283 0.829 1.00 0.00 H new ATOM 0 HB THR A 44 4.500 3.243 2.992 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.554 4.107 4.009 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.654 5.232 4.413 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.778 5.331 3.036 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.263 6.265 3.018 1.00 0.00 H new ATOM 669 N LYS A 45 6.156 4.777 0.001 1.00 0.00 N ATOM 670 CA LYS A 45 7.468 4.491 -0.523 1.00 0.00 C ATOM 671 C LYS A 45 8.435 5.609 -0.220 1.00 0.00 C ATOM 672 O LYS A 45 8.043 6.754 -0.130 1.00 0.00 O ATOM 673 CB LYS A 45 7.393 4.201 -2.019 1.00 0.00 C ATOM 674 CG LYS A 45 6.824 5.322 -2.887 1.00 0.00 C ATOM 675 CD LYS A 45 6.592 4.838 -4.320 1.00 0.00 C ATOM 676 CE LYS A 45 7.878 4.340 -4.972 1.00 0.00 C ATOM 677 NZ LYS A 45 7.644 3.777 -6.320 1.00 0.00 N ATOM 0 H LYS A 45 5.810 5.715 -0.204 1.00 0.00 H new ATOM 0 HA LYS A 45 7.848 3.598 -0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.396 3.965 -2.375 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.785 3.309 -2.167 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.885 5.676 -2.462 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.511 6.168 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.854 4.036 -4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.176 5.652 -4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.589 5.163 -5.043 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.333 3.580 -4.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.546 3.452 -6.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.987 2.974 -6.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.234 4.508 -6.935 1.00 0.00 H new ATOM 691 N ASN A 46 9.674 5.270 -0.046 1.00 0.00 N ATOM 692 CA ASN A 46 10.703 6.241 0.284 1.00 0.00 C ATOM 693 C ASN A 46 11.117 7.020 -0.930 1.00 0.00 C ATOM 694 O ASN A 46 11.263 6.459 -2.025 1.00 0.00 O ATOM 695 CB ASN A 46 11.956 5.580 0.884 1.00 0.00 C ATOM 696 CG ASN A 46 11.746 4.911 2.227 1.00 0.00 C ATOM 697 OD1 ASN A 46 10.674 4.383 2.535 1.00 0.00 O ATOM 698 ND2 ASN A 46 12.761 4.931 3.045 1.00 0.00 N ATOM 0 H ASN A 46 10.015 4.312 -0.126 1.00 0.00 H new ATOM 0 HA ASN A 46 10.264 6.907 1.027 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.329 4.837 0.179 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.733 6.337 0.990 1.00 0.00 H new ATOM 0 HD21 ASN A 46 12.681 4.503 3.967 1.00 0.00 H new ATOM 0 HD22 ASN A 46 13.635 5.375 2.763 1.00 0.00 H new ATOM 705 N CYS A 47 11.268 8.289 -0.749 1.00 0.00 N ATOM 706 CA CYS A 47 11.769 9.167 -1.755 1.00 0.00 C ATOM 707 C CYS A 47 12.831 10.013 -1.086 1.00 0.00 C ATOM 708 O CYS A 47 12.498 11.060 -0.481 1.00 0.00 O ATOM 709 CB CYS A 47 10.651 10.049 -2.329 1.00 0.00 C ATOM 710 SG CYS A 47 9.217 9.136 -2.995 1.00 0.00 S ATOM 711 OXT CYS A 47 13.998 9.587 -1.059 1.00 0.00 O ATOM 0 H CYS A 47 11.040 8.758 0.127 1.00 0.00 H new ATOM 0 HA CYS A 47 12.179 8.605 -2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.302 10.723 -1.547 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.069 10.669 -3.122 1.00 0.00 H new TER 716 CYS A 47