USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=12 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 Set 1.1: A 32 SER OG : rot 180:sc= -0.138 USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 176:sc= 1.26 (180deg=1.21) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot -30:sc= -0.0811 USER MOD Single : A 10 TYR OH : rot 11:sc= 0.463 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.374 USER MOD Single : A 17 THR OG1 : rot -89:sc= -0.672 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= -2.25! C(o=-2.3!,f=-5.9!) USER MOD Single : A 25 LYS NZ :NH3+ 146:sc= -0.534! (180deg=-1.45!) USER MOD Single : A 26 ASN : amide:sc= 0.132 K(o=0.13,f=-0.85) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 0.456 (180deg=0.234) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.261 K(o=-0.26,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.449 11.412 3.409 1.00 0.00 N ATOM 2 CA LYS A 1 10.038 11.246 3.717 1.00 0.00 C ATOM 3 C LYS A 1 9.538 10.030 2.999 1.00 0.00 C ATOM 4 O LYS A 1 10.317 9.269 2.439 1.00 0.00 O ATOM 5 CB LYS A 1 9.207 12.477 3.279 1.00 0.00 C ATOM 6 CG LYS A 1 9.144 12.712 1.764 1.00 0.00 C ATOM 7 CD LYS A 1 8.174 13.834 1.391 1.00 0.00 C ATOM 8 CE LYS A 1 6.725 13.507 1.775 1.00 0.00 C ATOM 9 NZ LYS A 1 5.776 14.568 1.366 1.00 0.00 N ATOM 0 H1 LYS A 1 11.798 12.290 3.844 1.00 0.00 H new ATOM 0 H2 LYS A 1 11.984 10.603 3.784 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.576 11.463 2.378 1.00 0.00 H new ATOM 0 HA LYS A 1 9.927 11.138 4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.191 12.363 3.656 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.625 13.366 3.752 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.140 12.958 1.395 1.00 0.00 H new ATOM 0 HG3 LYS A 1 8.839 11.791 1.268 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.480 14.755 1.888 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.230 14.017 0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.433 12.565 1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.662 13.364 2.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.812 14.299 1.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.035 15.463 1.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.814 14.688 0.334 1.00 0.00 H new ATOM 25 N THR A 2 8.267 9.834 3.020 1.00 0.00 N ATOM 26 CA THR A 2 7.663 8.791 2.296 1.00 0.00 C ATOM 27 C THR A 2 6.570 9.365 1.418 1.00 0.00 C ATOM 28 O THR A 2 5.963 10.385 1.761 1.00 0.00 O ATOM 29 CB THR A 2 7.120 7.746 3.251 1.00 0.00 C ATOM 30 OG1 THR A 2 6.530 8.412 4.376 1.00 0.00 O ATOM 31 CG2 THR A 2 8.225 6.806 3.715 1.00 0.00 C ATOM 0 H THR A 2 7.613 10.408 3.552 1.00 0.00 H new ATOM 0 HA THR A 2 8.398 8.303 1.657 1.00 0.00 H new ATOM 0 HB THR A 2 6.368 7.146 2.738 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.173 7.746 5.000 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.810 6.066 4.399 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.658 6.300 2.852 1.00 0.00 H new ATOM 0 HG23 THR A 2 8.999 7.379 4.226 1.00 0.00 H new ATOM 39 N CYS A 3 6.359 8.766 0.298 1.00 0.00 N ATOM 40 CA CYS A 3 5.373 9.232 -0.627 1.00 0.00 C ATOM 41 C CYS A 3 4.279 8.203 -0.744 1.00 0.00 C ATOM 42 O CYS A 3 4.550 6.998 -0.839 1.00 0.00 O ATOM 43 CB CYS A 3 6.014 9.491 -1.977 1.00 0.00 C ATOM 44 SG CYS A 3 7.456 10.597 -1.910 1.00 0.00 S ATOM 0 H CYS A 3 6.865 7.935 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 3 4.942 10.167 -0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.319 8.539 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.269 9.922 -2.645 1.00 0.00 H new ATOM 49 N GLU A 4 3.067 8.660 -0.694 1.00 0.00 N ATOM 50 CA GLU A 4 1.914 7.813 -0.740 1.00 0.00 C ATOM 51 C GLU A 4 1.375 7.763 -2.177 1.00 0.00 C ATOM 52 O GLU A 4 0.950 8.791 -2.727 1.00 0.00 O ATOM 53 CB GLU A 4 0.904 8.402 0.220 1.00 0.00 C ATOM 54 CG GLU A 4 -0.311 7.584 0.484 1.00 0.00 C ATOM 55 CD GLU A 4 -1.153 8.219 1.535 1.00 0.00 C ATOM 56 OE1 GLU A 4 -1.066 7.801 2.712 1.00 0.00 O ATOM 57 OE2 GLU A 4 -1.866 9.183 1.235 1.00 0.00 O ATOM 0 H GLU A 4 2.846 9.653 -0.618 1.00 0.00 H new ATOM 0 HA GLU A 4 2.144 6.788 -0.449 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.404 8.588 1.170 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.587 9.370 -0.168 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.888 7.474 -0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.020 6.582 0.800 1.00 0.00 H new ATOM 64 N ASN A 5 1.417 6.588 -2.782 1.00 0.00 N ATOM 65 CA ASN A 5 1.006 6.403 -4.182 1.00 0.00 C ATOM 66 C ASN A 5 0.123 5.165 -4.319 1.00 0.00 C ATOM 67 O ASN A 5 0.361 4.173 -3.647 1.00 0.00 O ATOM 68 CB ASN A 5 2.256 6.271 -5.076 1.00 0.00 C ATOM 69 CG ASN A 5 1.932 6.105 -6.553 1.00 0.00 C ATOM 70 OD1 ASN A 5 1.760 7.086 -7.270 1.00 0.00 O ATOM 71 ND2 ASN A 5 1.879 4.890 -7.023 1.00 0.00 N ATOM 0 H ASN A 5 1.734 5.732 -2.327 1.00 0.00 H new ATOM 0 HA ASN A 5 0.430 7.272 -4.500 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.880 7.155 -4.946 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.842 5.415 -4.743 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.690 4.734 -8.013 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.027 4.096 -6.401 1.00 0.00 H new ATOM 78 N LEU A 6 -0.880 5.233 -5.184 1.00 0.00 N ATOM 79 CA LEU A 6 -1.837 4.136 -5.389 1.00 0.00 C ATOM 80 C LEU A 6 -1.227 2.824 -5.839 1.00 0.00 C ATOM 81 O LEU A 6 -0.331 2.779 -6.691 1.00 0.00 O ATOM 82 CB LEU A 6 -2.936 4.528 -6.377 1.00 0.00 C ATOM 83 CG LEU A 6 -4.112 5.306 -5.812 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.004 5.771 -6.918 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.917 4.421 -4.899 1.00 0.00 C ATOM 0 H LEU A 6 -1.060 6.049 -5.768 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.251 3.967 -4.395 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.484 5.122 -7.171 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.320 3.618 -6.839 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.724 6.164 -5.263 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.843 6.327 -6.499 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.441 6.416 -7.592 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.379 4.909 -7.470 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.759 4.984 -4.496 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.288 3.563 -5.459 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.287 4.075 -4.080 1.00 0.00 H new ATOM 97 N ALA A 7 -1.728 1.767 -5.254 1.00 0.00 N ATOM 98 CA ALA A 7 -1.411 0.430 -5.649 1.00 0.00 C ATOM 99 C ALA A 7 -2.391 0.063 -6.734 1.00 0.00 C ATOM 100 O ALA A 7 -3.567 -0.192 -6.463 1.00 0.00 O ATOM 101 CB ALA A 7 -1.552 -0.518 -4.476 1.00 0.00 C ATOM 0 H ALA A 7 -2.382 1.819 -4.473 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.382 0.360 -6.002 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.307 -1.531 -4.795 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.873 -0.214 -3.679 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.578 -0.492 -4.108 1.00 0.00 H new ATOM 107 N ASP A 8 -1.933 0.084 -7.947 1.00 0.00 N ATOM 108 CA ASP A 8 -2.794 -0.126 -9.099 1.00 0.00 C ATOM 109 C ASP A 8 -3.079 -1.599 -9.287 1.00 0.00 C ATOM 110 O ASP A 8 -4.157 -1.990 -9.728 1.00 0.00 O ATOM 111 CB ASP A 8 -2.136 0.440 -10.354 1.00 0.00 C ATOM 112 CG ASP A 8 -3.060 0.434 -11.541 1.00 0.00 C ATOM 113 OD1 ASP A 8 -3.784 1.431 -11.732 1.00 0.00 O ATOM 114 OD2 ASP A 8 -3.068 -0.538 -12.318 1.00 0.00 O ATOM 0 H ASP A 8 -0.953 0.246 -8.180 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.737 0.392 -8.925 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.807 1.461 -10.159 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.245 -0.143 -10.588 1.00 0.00 H new ATOM 119 N THR A 9 -2.126 -2.413 -8.905 1.00 0.00 N ATOM 120 CA THR A 9 -2.236 -3.845 -9.054 1.00 0.00 C ATOM 121 C THR A 9 -3.138 -4.461 -7.961 1.00 0.00 C ATOM 122 O THR A 9 -3.478 -5.656 -8.020 1.00 0.00 O ATOM 123 CB THR A 9 -0.833 -4.505 -9.050 1.00 0.00 C ATOM 124 OG1 THR A 9 -0.920 -5.914 -9.316 1.00 0.00 O ATOM 125 CG2 THR A 9 -0.149 -4.294 -7.720 1.00 0.00 C ATOM 0 H THR A 9 -1.251 -2.102 -8.482 1.00 0.00 H new ATOM 0 HA THR A 9 -2.707 -4.043 -10.017 1.00 0.00 H new ATOM 0 HB THR A 9 -0.249 -4.032 -9.839 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.772 -6.259 -8.977 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.834 -4.765 -7.738 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.037 -3.226 -7.534 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.750 -4.739 -6.927 1.00 0.00 H new ATOM 133 N TYR A 10 -3.510 -3.662 -6.981 1.00 0.00 N ATOM 134 CA TYR A 10 -4.400 -4.106 -5.947 1.00 0.00 C ATOM 135 C TYR A 10 -5.807 -4.002 -6.493 1.00 0.00 C ATOM 136 O TYR A 10 -6.296 -2.898 -6.775 1.00 0.00 O ATOM 137 CB TYR A 10 -4.243 -3.238 -4.683 1.00 0.00 C ATOM 138 CG TYR A 10 -5.091 -3.688 -3.505 1.00 0.00 C ATOM 139 CD1 TYR A 10 -6.414 -3.282 -3.378 1.00 0.00 C ATOM 140 CD2 TYR A 10 -4.568 -4.518 -2.524 1.00 0.00 C ATOM 141 CE1 TYR A 10 -7.187 -3.691 -2.322 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.336 -4.932 -1.454 1.00 0.00 C ATOM 143 CZ TYR A 10 -6.653 -4.511 -1.359 1.00 0.00 C ATOM 144 OH TYR A 10 -7.450 -4.932 -0.314 1.00 0.00 O ATOM 0 H TYR A 10 -3.202 -2.694 -6.886 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.173 -5.133 -5.662 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.195 -3.240 -4.383 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.502 -2.208 -4.929 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.842 -2.631 -4.126 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.542 -4.846 -2.599 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.215 -3.368 -2.248 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.914 -5.578 -0.698 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.385 -4.706 -0.504 1.00 0.00 H new ATOM 154 N LYS A 11 -6.445 -5.116 -6.672 1.00 0.00 N ATOM 155 CA LYS A 11 -7.759 -5.115 -7.240 1.00 0.00 C ATOM 156 C LYS A 11 -8.818 -5.166 -6.161 1.00 0.00 C ATOM 157 O LYS A 11 -8.703 -5.923 -5.191 1.00 0.00 O ATOM 158 CB LYS A 11 -7.933 -6.245 -8.267 1.00 0.00 C ATOM 159 CG LYS A 11 -7.683 -7.649 -7.737 1.00 0.00 C ATOM 160 CD LYS A 11 -7.888 -8.678 -8.831 1.00 0.00 C ATOM 161 CE LYS A 11 -7.645 -10.091 -8.329 1.00 0.00 C ATOM 162 NZ LYS A 11 -7.812 -11.090 -9.403 1.00 0.00 N ATOM 0 H LYS A 11 -6.079 -6.038 -6.434 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.887 -4.176 -7.779 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.947 -6.200 -8.664 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.255 -6.063 -9.101 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.667 -7.721 -7.349 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.357 -7.855 -6.906 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.904 -8.599 -9.218 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.213 -8.466 -9.661 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.638 -10.163 -7.919 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.337 -10.312 -7.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.638 -12.042 -9.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.781 -11.039 -9.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.135 -10.894 -10.168 1.00 0.00 H new ATOM 176 N GLY A 12 -9.821 -4.355 -6.314 1.00 0.00 N ATOM 177 CA GLY A 12 -10.887 -4.320 -5.361 1.00 0.00 C ATOM 178 C GLY A 12 -10.700 -3.206 -4.354 1.00 0.00 C ATOM 179 O GLY A 12 -9.809 -2.349 -4.528 1.00 0.00 O ATOM 0 H GLY A 12 -9.923 -3.706 -7.094 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -11.836 -4.186 -5.881 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.941 -5.276 -4.840 1.00 0.00 H new ATOM 183 N PRO A 13 -11.537 -3.150 -3.323 1.00 0.00 N ATOM 184 CA PRO A 13 -11.429 -2.164 -2.269 1.00 0.00 C ATOM 185 C PRO A 13 -10.471 -2.631 -1.181 1.00 0.00 C ATOM 186 O PRO A 13 -10.074 -3.809 -1.134 1.00 0.00 O ATOM 187 CB PRO A 13 -12.862 -2.083 -1.696 1.00 0.00 C ATOM 188 CG PRO A 13 -13.659 -3.139 -2.411 1.00 0.00 C ATOM 189 CD PRO A 13 -12.673 -4.040 -3.093 1.00 0.00 C ATOM 0 HA PRO A 13 -11.049 -1.210 -2.633 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.862 -2.257 -0.620 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -13.291 -1.094 -1.859 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -14.274 -3.701 -1.708 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -14.336 -2.687 -3.136 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.402 -4.891 -2.468 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -13.069 -4.442 -4.026 1.00 0.00 H new ATOM 197 N CYS A 14 -10.079 -1.730 -0.334 1.00 0.00 N ATOM 198 CA CYS A 14 -9.244 -2.071 0.775 1.00 0.00 C ATOM 199 C CYS A 14 -10.073 -2.728 1.847 1.00 0.00 C ATOM 200 O CYS A 14 -10.912 -2.081 2.480 1.00 0.00 O ATOM 201 CB CYS A 14 -8.545 -0.849 1.346 1.00 0.00 C ATOM 202 SG CYS A 14 -7.653 -1.199 2.890 1.00 0.00 S ATOM 0 H CYS A 14 -10.327 -0.742 -0.391 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.478 -2.760 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.844 -0.460 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.282 -0.067 1.528 1.00 0.00 H new ATOM 207 N PHE A 15 -9.870 -4.004 2.026 1.00 0.00 N ATOM 208 CA PHE A 15 -10.580 -4.750 3.037 1.00 0.00 C ATOM 209 C PHE A 15 -9.956 -4.456 4.382 1.00 0.00 C ATOM 210 O PHE A 15 -10.646 -4.147 5.351 1.00 0.00 O ATOM 211 CB PHE A 15 -10.517 -6.243 2.723 1.00 0.00 C ATOM 212 CG PHE A 15 -10.958 -6.551 1.327 1.00 0.00 C ATOM 213 CD1 PHE A 15 -12.284 -6.433 0.964 1.00 0.00 C ATOM 214 CD2 PHE A 15 -10.039 -6.933 0.372 1.00 0.00 C ATOM 215 CE1 PHE A 15 -12.684 -6.688 -0.325 1.00 0.00 C ATOM 216 CE2 PHE A 15 -10.431 -7.195 -0.917 1.00 0.00 C ATOM 217 CZ PHE A 15 -11.757 -7.070 -1.268 1.00 0.00 C ATOM 0 H PHE A 15 -9.211 -4.558 1.479 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.629 -4.455 3.055 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -9.497 -6.599 2.866 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -11.146 -6.787 3.428 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -13.015 -6.137 1.701 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.998 -7.027 0.642 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -13.724 -6.589 -0.598 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.702 -7.498 -1.654 1.00 0.00 H new ATOM 0 HZ PHE A 15 -12.069 -7.272 -2.282 1.00 0.00 H new ATOM 227 N THR A 16 -8.663 -4.588 4.434 1.00 0.00 N ATOM 228 CA THR A 16 -7.879 -4.236 5.574 1.00 0.00 C ATOM 229 C THR A 16 -6.593 -3.618 5.092 1.00 0.00 C ATOM 230 O THR A 16 -6.027 -4.050 4.058 1.00 0.00 O ATOM 231 CB THR A 16 -7.574 -5.438 6.499 1.00 0.00 C ATOM 232 OG1 THR A 16 -6.591 -5.065 7.483 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.072 -6.605 5.704 1.00 0.00 C ATOM 0 H THR A 16 -8.111 -4.955 3.659 1.00 0.00 H new ATOM 0 HA THR A 16 -8.456 -3.531 6.173 1.00 0.00 H new ATOM 0 HB THR A 16 -8.498 -5.728 7.000 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.405 -5.831 8.066 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.864 -7.439 6.374 1.00 0.00 H new ATOM 0 HG22 THR A 16 -7.828 -6.903 4.978 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.158 -6.323 5.181 1.00 0.00 H new ATOM 241 N THR A 17 -6.113 -2.645 5.810 1.00 0.00 N ATOM 242 CA THR A 17 -4.908 -1.992 5.449 1.00 0.00 C ATOM 243 C THR A 17 -3.700 -2.879 5.783 1.00 0.00 C ATOM 244 O THR A 17 -2.616 -2.639 5.302 1.00 0.00 O ATOM 245 CB THR A 17 -4.807 -0.592 6.105 1.00 0.00 C ATOM 246 OG1 THR A 17 -3.772 0.190 5.483 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.542 -0.682 7.601 1.00 0.00 C ATOM 0 H THR A 17 -6.552 -2.289 6.659 1.00 0.00 H new ATOM 0 HA THR A 17 -4.910 -1.830 4.371 1.00 0.00 H new ATOM 0 HB THR A 17 -5.771 -0.104 5.957 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.920 0.028 5.940 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.479 0.322 8.020 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.355 -1.226 8.082 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.602 -1.207 7.773 1.00 0.00 H new ATOM 255 N GLY A 18 -3.922 -3.928 6.580 1.00 0.00 N ATOM 256 CA GLY A 18 -2.861 -4.860 6.893 1.00 0.00 C ATOM 257 C GLY A 18 -2.498 -5.678 5.676 1.00 0.00 C ATOM 258 O GLY A 18 -1.316 -5.825 5.337 1.00 0.00 O ATOM 0 H GLY A 18 -4.821 -4.143 7.011 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.985 -4.317 7.248 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.176 -5.520 7.701 1.00 0.00 H new ATOM 262 N SER A 19 -3.523 -6.188 5.007 1.00 0.00 N ATOM 263 CA SER A 19 -3.364 -6.940 3.768 1.00 0.00 C ATOM 264 C SER A 19 -2.760 -6.030 2.714 1.00 0.00 C ATOM 265 O SER A 19 -1.845 -6.412 1.992 1.00 0.00 O ATOM 266 CB SER A 19 -4.737 -7.451 3.293 1.00 0.00 C ATOM 267 OG SER A 19 -4.653 -8.221 2.100 1.00 0.00 O ATOM 0 H SER A 19 -4.493 -6.092 5.309 1.00 0.00 H new ATOM 0 HA SER A 19 -2.707 -7.794 3.935 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.187 -8.056 4.080 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.399 -6.601 3.126 1.00 0.00 H new ATOM 0 HG SER A 19 -5.549 -8.523 1.842 1.00 0.00 H new ATOM 273 N CYS A 20 -3.263 -4.814 2.675 1.00 0.00 N ATOM 274 CA CYS A 20 -2.807 -3.803 1.749 1.00 0.00 C ATOM 275 C CYS A 20 -1.322 -3.498 1.995 1.00 0.00 C ATOM 276 O CYS A 20 -0.528 -3.424 1.066 1.00 0.00 O ATOM 277 CB CYS A 20 -3.652 -2.558 1.944 1.00 0.00 C ATOM 278 SG CYS A 20 -3.322 -1.224 0.790 1.00 0.00 S ATOM 0 H CYS A 20 -4.009 -4.498 3.294 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.911 -4.156 0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.703 -2.835 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.497 -2.188 2.957 1.00 0.00 H new ATOM 283 N ASP A 21 -0.958 -3.387 3.260 1.00 0.00 N ATOM 284 CA ASP A 21 0.418 -3.137 3.670 1.00 0.00 C ATOM 285 C ASP A 21 1.335 -4.256 3.212 1.00 0.00 C ATOM 286 O ASP A 21 2.427 -4.010 2.692 1.00 0.00 O ATOM 287 CB ASP A 21 0.494 -2.987 5.186 1.00 0.00 C ATOM 288 CG ASP A 21 1.901 -2.856 5.681 1.00 0.00 C ATOM 289 OD1 ASP A 21 2.473 -3.847 6.181 1.00 0.00 O ATOM 290 OD2 ASP A 21 2.476 -1.771 5.577 1.00 0.00 O ATOM 0 H ASP A 21 -1.611 -3.468 4.039 1.00 0.00 H new ATOM 0 HA ASP A 21 0.749 -2.211 3.201 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.077 -2.110 5.490 1.00 0.00 H new ATOM 0 HB3 ASP A 21 0.026 -3.851 5.657 1.00 0.00 H new ATOM 295 N ASP A 22 0.866 -5.480 3.372 1.00 0.00 N ATOM 296 CA ASP A 22 1.621 -6.662 2.970 1.00 0.00 C ATOM 297 C ASP A 22 1.779 -6.676 1.458 1.00 0.00 C ATOM 298 O ASP A 22 2.854 -6.979 0.932 1.00 0.00 O ATOM 299 CB ASP A 22 0.904 -7.927 3.431 1.00 0.00 C ATOM 300 CG ASP A 22 1.694 -9.185 3.151 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.546 -9.774 2.050 1.00 0.00 O ATOM 302 OD2 ASP A 22 2.464 -9.626 4.037 1.00 0.00 O ATOM 0 H ASP A 22 -0.045 -5.687 3.782 1.00 0.00 H new ATOM 0 HA ASP A 22 2.606 -6.630 3.435 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.707 -7.858 4.501 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.063 -7.993 2.933 1.00 0.00 H new ATOM 307 N HIS A 23 0.707 -6.310 0.771 1.00 0.00 N ATOM 308 CA HIS A 23 0.688 -6.201 -0.673 1.00 0.00 C ATOM 309 C HIS A 23 1.729 -5.162 -1.120 1.00 0.00 C ATOM 310 O HIS A 23 2.548 -5.430 -1.989 1.00 0.00 O ATOM 311 CB HIS A 23 -0.737 -5.813 -1.137 1.00 0.00 C ATOM 312 CG HIS A 23 -0.956 -5.779 -2.625 1.00 0.00 C ATOM 313 ND1 HIS A 23 -1.560 -6.794 -3.336 1.00 0.00 N ATOM 314 CD2 HIS A 23 -0.683 -4.808 -3.524 1.00 0.00 C ATOM 315 CE1 HIS A 23 -1.636 -6.420 -4.611 1.00 0.00 C ATOM 316 NE2 HIS A 23 -1.117 -5.219 -4.781 1.00 0.00 N ATOM 0 H HIS A 23 -0.184 -6.078 1.210 1.00 0.00 H new ATOM 0 HA HIS A 23 0.946 -7.157 -1.129 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.445 -6.518 -0.701 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.975 -4.830 -0.731 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.891 -7.679 -2.951 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.205 -3.865 -3.303 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.065 -7.019 -5.401 1.00 0.00 H new ATOM 324 N CYS A 24 1.727 -4.012 -0.489 1.00 0.00 N ATOM 325 CA CYS A 24 2.684 -2.968 -0.808 1.00 0.00 C ATOM 326 C CYS A 24 4.130 -3.407 -0.510 1.00 0.00 C ATOM 327 O CYS A 24 5.022 -3.164 -1.305 1.00 0.00 O ATOM 328 CB CYS A 24 2.343 -1.670 -0.081 1.00 0.00 C ATOM 329 SG CYS A 24 0.706 -0.978 -0.503 1.00 0.00 S ATOM 0 H CYS A 24 1.071 -3.770 0.254 1.00 0.00 H new ATOM 0 HA CYS A 24 2.616 -2.783 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.383 -1.848 0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.108 -0.928 -0.310 1.00 0.00 H new ATOM 334 N LYS A 25 4.347 -4.077 0.614 1.00 0.00 N ATOM 335 CA LYS A 25 5.688 -4.558 0.987 1.00 0.00 C ATOM 336 C LYS A 25 6.201 -5.657 0.064 1.00 0.00 C ATOM 337 O LYS A 25 7.364 -5.659 -0.334 1.00 0.00 O ATOM 338 CB LYS A 25 5.713 -5.102 2.418 1.00 0.00 C ATOM 339 CG LYS A 25 5.713 -4.070 3.518 1.00 0.00 C ATOM 340 CD LYS A 25 5.729 -4.761 4.873 1.00 0.00 C ATOM 341 CE LYS A 25 5.993 -3.797 6.017 1.00 0.00 C ATOM 342 NZ LYS A 25 5.034 -2.690 6.050 1.00 0.00 N ATOM 0 H LYS A 25 3.617 -4.304 1.289 1.00 0.00 H new ATOM 0 HA LYS A 25 6.336 -3.686 0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.847 -5.750 2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.599 -5.726 2.533 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.583 -3.421 3.420 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.831 -3.435 3.434 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.772 -5.258 5.035 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.495 -5.537 4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.950 -4.339 6.962 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.003 -3.396 5.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.851 -2.419 7.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.425 -1.876 5.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.144 -2.988 5.602 1.00 0.00 H new ATOM 356 N ASN A 26 5.352 -6.598 -0.228 1.00 0.00 N ATOM 357 CA ASN A 26 5.732 -7.773 -0.987 1.00 0.00 C ATOM 358 C ASN A 26 5.544 -7.621 -2.484 1.00 0.00 C ATOM 359 O ASN A 26 6.516 -7.688 -3.244 1.00 0.00 O ATOM 360 CB ASN A 26 5.007 -8.994 -0.441 1.00 0.00 C ATOM 361 CG ASN A 26 5.491 -9.351 0.956 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.675 -9.204 1.267 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.599 -9.740 1.824 1.00 0.00 N ATOM 0 H ASN A 26 4.371 -6.581 0.050 1.00 0.00 H new ATOM 0 HA ASN A 26 6.806 -7.908 -0.857 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.934 -8.801 -0.417 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.164 -9.841 -1.109 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.874 -9.931 2.787 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.626 -9.853 1.539 1.00 0.00 H new ATOM 370 N LYS A 27 4.315 -7.375 -2.899 1.00 0.00 N ATOM 371 CA LYS A 27 3.954 -7.276 -4.315 1.00 0.00 C ATOM 372 C LYS A 27 4.632 -6.084 -4.985 1.00 0.00 C ATOM 373 O LYS A 27 5.260 -6.227 -6.033 1.00 0.00 O ATOM 374 CB LYS A 27 2.418 -7.188 -4.462 1.00 0.00 C ATOM 375 CG LYS A 27 1.913 -6.855 -5.861 1.00 0.00 C ATOM 376 CD LYS A 27 2.230 -7.933 -6.872 1.00 0.00 C ATOM 377 CE LYS A 27 1.813 -7.503 -8.267 1.00 0.00 C ATOM 378 NZ LYS A 27 2.626 -6.362 -8.770 1.00 0.00 N ATOM 0 H LYS A 27 3.529 -7.236 -2.264 1.00 0.00 H new ATOM 0 HA LYS A 27 4.308 -8.175 -4.820 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.986 -8.140 -4.155 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.047 -6.432 -3.770 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.834 -6.703 -5.826 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.357 -5.915 -6.188 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.298 -8.149 -6.857 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.715 -8.855 -6.601 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.912 -8.347 -8.950 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.760 -7.221 -8.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.212 -6.004 -9.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.635 -5.603 -8.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.600 -6.681 -8.948 1.00 0.00 H new ATOM 392 N GLU A 28 4.525 -4.933 -4.380 1.00 0.00 N ATOM 393 CA GLU A 28 5.096 -3.738 -4.975 1.00 0.00 C ATOM 394 C GLU A 28 6.491 -3.455 -4.468 1.00 0.00 C ATOM 395 O GLU A 28 7.231 -2.675 -5.072 1.00 0.00 O ATOM 396 CB GLU A 28 4.174 -2.546 -4.763 1.00 0.00 C ATOM 397 CG GLU A 28 2.827 -2.719 -5.443 1.00 0.00 C ATOM 398 CD GLU A 28 2.976 -2.995 -6.924 1.00 0.00 C ATOM 399 OE1 GLU A 28 2.957 -2.042 -7.725 1.00 0.00 O ATOM 400 OE2 GLU A 28 3.131 -4.169 -7.320 1.00 0.00 O ATOM 0 H GLU A 28 4.055 -4.789 -3.486 1.00 0.00 H new ATOM 0 HA GLU A 28 5.188 -3.917 -6.046 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.020 -2.396 -3.694 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.656 -1.646 -5.145 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.285 -3.540 -4.973 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.229 -1.819 -5.299 1.00 0.00 H new ATOM 407 N HIS A 29 6.845 -4.134 -3.400 1.00 0.00 N ATOM 408 CA HIS A 29 8.116 -3.983 -2.699 1.00 0.00 C ATOM 409 C HIS A 29 8.380 -2.527 -2.326 1.00 0.00 C ATOM 410 O HIS A 29 9.279 -1.861 -2.861 1.00 0.00 O ATOM 411 CB HIS A 29 9.309 -4.630 -3.434 1.00 0.00 C ATOM 412 CG HIS A 29 10.570 -4.683 -2.605 1.00 0.00 C ATOM 413 ND1 HIS A 29 11.701 -3.937 -2.858 1.00 0.00 N ATOM 414 CD2 HIS A 29 10.851 -5.418 -1.505 1.00 0.00 C ATOM 415 CE1 HIS A 29 12.611 -4.229 -1.933 1.00 0.00 C ATOM 416 NE2 HIS A 29 12.146 -5.128 -1.078 1.00 0.00 N ATOM 0 H HIS A 29 6.238 -4.835 -2.974 1.00 0.00 H new ATOM 0 HA HIS A 29 8.018 -4.546 -1.770 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.036 -5.643 -3.732 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.508 -4.072 -4.349 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.179 -6.119 -1.032 1.00 0.00 H new ATOM 0 HE1 HIS A 29 13.597 -3.792 -1.885 1.00 0.00 H new ATOM 0 HE2 HIS A 29 12.634 -5.525 -0.275 1.00 0.00 H new ATOM 424 N LEU A 30 7.527 -2.027 -1.490 1.00 0.00 N ATOM 425 CA LEU A 30 7.632 -0.692 -0.976 1.00 0.00 C ATOM 426 C LEU A 30 7.723 -0.762 0.535 1.00 0.00 C ATOM 427 O LEU A 30 7.788 -1.868 1.094 1.00 0.00 O ATOM 428 CB LEU A 30 6.433 0.145 -1.438 1.00 0.00 C ATOM 429 CG LEU A 30 6.291 0.303 -2.960 1.00 0.00 C ATOM 430 CD1 LEU A 30 5.060 1.094 -3.311 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.522 0.961 -3.554 1.00 0.00 C ATOM 0 H LEU A 30 6.721 -2.542 -1.136 1.00 0.00 H new ATOM 0 HA LEU A 30 8.530 -0.205 -1.357 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.522 -0.310 -1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.509 1.137 -0.992 1.00 0.00 H new ATOM 0 HG LEU A 30 6.191 -0.695 -3.386 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.986 1.190 -4.394 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.177 0.581 -2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.125 2.085 -2.863 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.397 1.061 -4.632 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.657 1.948 -3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.399 0.347 -3.346 1.00 0.00 H new ATOM 443 N ARG A 31 7.720 0.376 1.193 1.00 0.00 N ATOM 444 CA ARG A 31 7.902 0.430 2.637 1.00 0.00 C ATOM 445 C ARG A 31 6.703 -0.164 3.374 1.00 0.00 C ATOM 446 O ARG A 31 6.833 -1.107 4.162 1.00 0.00 O ATOM 447 CB ARG A 31 8.109 1.874 3.102 1.00 0.00 C ATOM 448 CG ARG A 31 8.489 1.982 4.564 1.00 0.00 C ATOM 449 CD ARG A 31 8.545 3.417 5.043 1.00 0.00 C ATOM 450 NE ARG A 31 9.172 3.484 6.356 1.00 0.00 N ATOM 451 CZ ARG A 31 9.131 4.495 7.222 1.00 0.00 C ATOM 452 NH1 ARG A 31 8.315 5.525 7.042 1.00 0.00 N ATOM 453 NH2 ARG A 31 9.891 4.446 8.298 1.00 0.00 N ATOM 0 H ARG A 31 7.593 1.287 0.752 1.00 0.00 H new ATOM 0 HA ARG A 31 8.787 -0.161 2.872 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.888 2.336 2.496 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.193 2.439 2.929 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.767 1.429 5.166 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.460 1.512 4.720 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.106 4.024 4.332 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.538 3.832 5.091 1.00 0.00 H new ATOM 0 HE ARG A 31 9.703 2.663 6.645 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.702 5.554 6.227 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.300 6.288 7.718 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.498 3.642 8.457 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.872 5.212 8.971 1.00 0.00 H new ATOM 467 N SER A 32 5.554 0.375 3.106 1.00 0.00 N ATOM 468 CA SER A 32 4.355 -0.013 3.787 1.00 0.00 C ATOM 469 C SER A 32 3.139 0.358 2.958 1.00 0.00 C ATOM 470 O SER A 32 3.291 0.824 1.821 1.00 0.00 O ATOM 471 CB SER A 32 4.332 0.641 5.189 1.00 0.00 C ATOM 472 OG SER A 32 4.684 2.016 5.137 1.00 0.00 O ATOM 0 H SER A 32 5.419 1.102 2.403 1.00 0.00 H new ATOM 0 HA SER A 32 4.331 -1.095 3.920 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.337 0.537 5.622 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.023 0.114 5.847 1.00 0.00 H new ATOM 0 HG SER A 32 4.657 2.395 6.040 1.00 0.00 H new ATOM 478 N GLY A 33 1.964 0.114 3.477 1.00 0.00 N ATOM 479 CA GLY A 33 0.761 0.480 2.782 1.00 0.00 C ATOM 480 C GLY A 33 -0.310 0.916 3.737 1.00 0.00 C ATOM 481 O GLY A 33 -0.516 0.276 4.783 1.00 0.00 O ATOM 0 H GLY A 33 1.816 -0.337 4.380 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.975 1.286 2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.405 -0.367 2.196 1.00 0.00 H new ATOM 485 N ARG A 34 -0.974 1.998 3.414 1.00 0.00 N ATOM 486 CA ARG A 34 -2.035 2.528 4.240 1.00 0.00 C ATOM 487 C ARG A 34 -3.200 2.938 3.378 1.00 0.00 C ATOM 488 O ARG A 34 -3.068 3.777 2.484 1.00 0.00 O ATOM 489 CB ARG A 34 -1.588 3.716 5.125 1.00 0.00 C ATOM 490 CG ARG A 34 -0.608 3.360 6.241 1.00 0.00 C ATOM 491 CD ARG A 34 -0.381 4.536 7.199 1.00 0.00 C ATOM 492 NE ARG A 34 -1.629 4.935 7.876 1.00 0.00 N ATOM 493 CZ ARG A 34 -1.731 5.635 9.026 1.00 0.00 C ATOM 494 NH1 ARG A 34 -0.644 6.024 9.699 1.00 0.00 N ATOM 495 NH2 ARG A 34 -2.937 5.922 9.507 1.00 0.00 N ATOM 0 H ARG A 34 -0.795 2.539 2.568 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.331 1.729 4.919 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.129 4.472 4.487 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.473 4.170 5.571 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.989 2.505 6.800 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.344 3.058 5.805 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.365 4.260 7.944 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.020 5.385 6.645 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.503 4.654 7.431 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.284 5.793 9.346 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.743 6.552 10.566 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.772 5.614 9.008 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.027 6.450 10.375 1.00 0.00 H new ATOM 509 N CYS A 35 -4.320 2.333 3.621 1.00 0.00 N ATOM 510 CA CYS A 35 -5.528 2.643 2.899 1.00 0.00 C ATOM 511 C CYS A 35 -6.041 4.003 3.304 1.00 0.00 C ATOM 512 O CYS A 35 -5.970 4.393 4.480 1.00 0.00 O ATOM 513 CB CYS A 35 -6.569 1.583 3.161 1.00 0.00 C ATOM 514 SG CYS A 35 -5.995 -0.081 2.748 1.00 0.00 S ATOM 0 H CYS A 35 -4.430 1.606 4.328 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.311 2.662 1.831 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.855 1.613 4.212 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.464 1.808 2.581 1.00 0.00 H new ATOM 519 N ARG A 36 -6.524 4.729 2.343 1.00 0.00 N ATOM 520 CA ARG A 36 -7.000 6.061 2.569 1.00 0.00 C ATOM 521 C ARG A 36 -8.528 6.102 2.503 1.00 0.00 C ATOM 522 O ARG A 36 -9.170 5.051 2.303 1.00 0.00 O ATOM 523 CB ARG A 36 -6.367 7.027 1.577 1.00 0.00 C ATOM 524 CG ARG A 36 -4.836 7.091 1.616 1.00 0.00 C ATOM 525 CD ARG A 36 -4.288 7.407 3.002 1.00 0.00 C ATOM 526 NE ARG A 36 -4.860 8.631 3.569 1.00 0.00 N ATOM 527 CZ ARG A 36 -4.171 9.671 4.029 1.00 0.00 C ATOM 528 NH1 ARG A 36 -2.862 9.746 3.847 1.00 0.00 N ATOM 529 NH2 ARG A 36 -4.808 10.660 4.638 1.00 0.00 N ATOM 0 H ARG A 36 -6.600 4.414 1.376 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.706 6.376 3.570 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.678 6.745 0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.762 8.026 1.764 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.429 6.137 1.279 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.492 7.850 0.914 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.495 6.571 3.670 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.204 7.509 2.945 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.877 8.691 3.615 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.373 9.002 3.350 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.343 10.548 4.204 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.821 10.621 4.752 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.286 11.461 4.993 1.00 0.00 H new ATOM 543 N ASP A 37 -9.100 7.301 2.671 1.00 0.00 N ATOM 544 CA ASP A 37 -10.566 7.532 2.731 1.00 0.00 C ATOM 545 C ASP A 37 -11.290 7.046 1.494 1.00 0.00 C ATOM 546 O ASP A 37 -12.459 6.686 1.554 1.00 0.00 O ATOM 547 CB ASP A 37 -10.913 9.015 2.951 1.00 0.00 C ATOM 548 CG ASP A 37 -10.407 9.571 4.254 1.00 0.00 C ATOM 549 OD1 ASP A 37 -11.033 9.347 5.304 1.00 0.00 O ATOM 550 OD2 ASP A 37 -9.360 10.249 4.254 1.00 0.00 O ATOM 0 H ASP A 37 -8.556 8.158 2.772 1.00 0.00 H new ATOM 0 HA ASP A 37 -10.905 6.949 3.587 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -10.498 9.601 2.131 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -11.996 9.135 2.912 1.00 0.00 H new ATOM 555 N ASP A 38 -10.592 7.031 0.376 1.00 0.00 N ATOM 556 CA ASP A 38 -11.155 6.564 -0.901 1.00 0.00 C ATOM 557 C ASP A 38 -11.349 5.053 -0.915 1.00 0.00 C ATOM 558 O ASP A 38 -11.852 4.511 -1.881 1.00 0.00 O ATOM 559 CB ASP A 38 -10.278 6.964 -2.114 1.00 0.00 C ATOM 560 CG ASP A 38 -10.277 8.444 -2.442 1.00 0.00 C ATOM 561 OD1 ASP A 38 -11.313 8.958 -2.890 1.00 0.00 O ATOM 562 OD2 ASP A 38 -9.228 9.114 -2.304 1.00 0.00 O ATOM 0 H ASP A 38 -9.621 7.338 0.314 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.124 7.055 -0.990 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.252 6.649 -1.922 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.622 6.413 -2.989 1.00 0.00 H new ATOM 567 N PHE A 39 -10.902 4.377 0.153 1.00 0.00 N ATOM 568 CA PHE A 39 -11.004 2.910 0.315 1.00 0.00 C ATOM 569 C PHE A 39 -10.135 2.164 -0.681 1.00 0.00 C ATOM 570 O PHE A 39 -10.258 0.954 -0.848 1.00 0.00 O ATOM 571 CB PHE A 39 -12.461 2.400 0.255 1.00 0.00 C ATOM 572 CG PHE A 39 -13.327 2.845 1.400 1.00 0.00 C ATOM 573 CD1 PHE A 39 -14.169 3.932 1.270 1.00 0.00 C ATOM 574 CD2 PHE A 39 -13.298 2.167 2.606 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.967 4.337 2.319 1.00 0.00 C ATOM 576 CE2 PHE A 39 -14.092 2.566 3.661 1.00 0.00 C ATOM 577 CZ PHE A 39 -14.928 3.653 3.517 1.00 0.00 C ATOM 0 H PHE A 39 -10.451 4.837 0.944 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.629 2.698 1.316 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.912 2.738 -0.678 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.450 1.310 0.227 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -14.203 4.472 0.335 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -12.645 1.314 2.723 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -15.622 5.188 2.203 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -14.059 2.029 4.597 1.00 0.00 H new ATOM 0 HZ PHE A 39 -15.551 3.969 4.341 1.00 0.00 H new ATOM 587 N ARG A 40 -9.236 2.869 -1.307 1.00 0.00 N ATOM 588 CA ARG A 40 -8.347 2.262 -2.253 1.00 0.00 C ATOM 589 C ARG A 40 -6.967 2.167 -1.591 1.00 0.00 C ATOM 590 O ARG A 40 -6.730 2.816 -0.556 1.00 0.00 O ATOM 591 CB ARG A 40 -8.303 3.100 -3.544 1.00 0.00 C ATOM 592 CG ARG A 40 -7.811 2.347 -4.783 1.00 0.00 C ATOM 593 CD ARG A 40 -8.793 1.250 -5.200 1.00 0.00 C ATOM 594 NE ARG A 40 -10.116 1.800 -5.541 1.00 0.00 N ATOM 595 CZ ARG A 40 -11.221 1.075 -5.813 1.00 0.00 C ATOM 596 NH1 ARG A 40 -11.200 -0.250 -5.731 1.00 0.00 N ATOM 597 NH2 ARG A 40 -12.349 1.690 -6.157 1.00 0.00 N ATOM 0 H ARG A 40 -9.100 3.872 -1.177 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.686 1.264 -2.532 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -9.303 3.486 -3.744 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.656 3.961 -3.379 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.676 3.048 -5.606 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.836 1.905 -4.578 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.392 0.710 -6.058 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.897 0.528 -4.390 1.00 0.00 H new ATOM 0 HE ARG A 40 -10.204 2.816 -5.574 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.342 -0.731 -5.460 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -12.042 -0.787 -5.939 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -12.378 2.708 -6.215 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -13.185 1.144 -6.363 1.00 0.00 H new ATOM 611 N CYS A 41 -6.090 1.381 -2.148 1.00 0.00 N ATOM 612 CA CYS A 41 -4.781 1.175 -1.565 1.00 0.00 C ATOM 613 C CYS A 41 -3.740 2.153 -2.008 1.00 0.00 C ATOM 614 O CYS A 41 -3.462 2.294 -3.190 1.00 0.00 O ATOM 615 CB CYS A 41 -4.289 -0.230 -1.794 1.00 0.00 C ATOM 616 SG CYS A 41 -4.839 -1.376 -0.537 1.00 0.00 S ATOM 0 H CYS A 41 -6.254 0.865 -3.013 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.930 1.346 -0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.634 -0.575 -2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.199 -0.227 -1.824 1.00 0.00 H new ATOM 621 N TRP A 42 -3.169 2.813 -1.048 1.00 0.00 N ATOM 622 CA TRP A 42 -2.060 3.691 -1.249 1.00 0.00 C ATOM 623 C TRP A 42 -0.854 3.095 -0.562 1.00 0.00 C ATOM 624 O TRP A 42 -0.900 2.762 0.625 1.00 0.00 O ATOM 625 CB TRP A 42 -2.333 5.074 -0.682 1.00 0.00 C ATOM 626 CG TRP A 42 -2.967 6.064 -1.624 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.313 7.015 -2.351 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.355 6.228 -1.928 1.00 0.00 C ATOM 629 NE1 TRP A 42 -3.205 7.764 -3.062 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.460 7.305 -2.826 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.515 5.581 -1.532 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.677 7.741 -3.323 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.722 6.013 -2.028 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.792 7.086 -2.915 1.00 0.00 C ATOM 0 H TRP A 42 -3.471 2.753 -0.076 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.886 3.800 -2.319 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.980 4.966 0.189 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.390 5.492 -0.329 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.242 7.155 -2.362 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.966 8.545 -3.674 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.471 4.750 -0.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.736 8.572 -4.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.630 5.513 -1.726 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.756 7.403 -3.286 1.00 0.00 H new ATOM 645 N CYS A 43 0.193 2.943 -1.288 1.00 0.00 N ATOM 646 CA CYS A 43 1.395 2.384 -0.763 1.00 0.00 C ATOM 647 C CYS A 43 2.362 3.482 -0.391 1.00 0.00 C ATOM 648 O CYS A 43 2.409 4.539 -1.036 1.00 0.00 O ATOM 649 CB CYS A 43 2.035 1.445 -1.767 1.00 0.00 C ATOM 650 SG CYS A 43 1.011 0.021 -2.244 1.00 0.00 S ATOM 0 H CYS A 43 0.245 3.204 -2.273 1.00 0.00 H new ATOM 0 HA CYS A 43 1.145 1.813 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.285 2.011 -2.664 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.973 1.077 -1.351 1.00 0.00 H new ATOM 655 N THR A 44 3.104 3.236 0.632 1.00 0.00 N ATOM 656 CA THR A 44 4.073 4.136 1.144 1.00 0.00 C ATOM 657 C THR A 44 5.446 3.775 0.557 1.00 0.00 C ATOM 658 O THR A 44 5.969 2.687 0.819 1.00 0.00 O ATOM 659 CB THR A 44 4.119 3.971 2.676 1.00 0.00 C ATOM 660 OG1 THR A 44 2.790 4.116 3.227 1.00 0.00 O ATOM 661 CG2 THR A 44 5.043 4.983 3.316 1.00 0.00 C ATOM 0 H THR A 44 3.048 2.363 1.156 1.00 0.00 H new ATOM 0 HA THR A 44 3.820 5.163 0.880 1.00 0.00 H new ATOM 0 HB THR A 44 4.503 2.974 2.892 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.826 4.008 4.200 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.050 4.837 4.396 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.052 4.853 2.925 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.693 5.990 3.089 1.00 0.00 H new ATOM 669 N LYS A 45 5.995 4.643 -0.257 1.00 0.00 N ATOM 670 CA LYS A 45 7.320 4.422 -0.804 1.00 0.00 C ATOM 671 C LYS A 45 8.292 5.411 -0.182 1.00 0.00 C ATOM 672 O LYS A 45 7.886 6.496 0.233 1.00 0.00 O ATOM 673 CB LYS A 45 7.341 4.545 -2.343 1.00 0.00 C ATOM 674 CG LYS A 45 6.932 5.907 -2.887 1.00 0.00 C ATOM 675 CD LYS A 45 7.154 5.992 -4.389 1.00 0.00 C ATOM 676 CE LYS A 45 6.741 7.350 -4.936 1.00 0.00 C ATOM 677 NZ LYS A 45 7.077 7.508 -6.367 1.00 0.00 N ATOM 0 H LYS A 45 5.549 5.510 -0.558 1.00 0.00 H new ATOM 0 HA LYS A 45 7.621 3.403 -0.561 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.346 4.317 -2.697 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.676 3.789 -2.762 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.881 6.090 -2.662 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.506 6.688 -2.388 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.205 5.812 -4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.583 5.209 -4.887 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.667 7.482 -4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.233 8.135 -4.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.776 8.449 -6.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.104 7.410 -6.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.587 6.777 -6.921 1.00 0.00 H new ATOM 691 N ASN A 46 9.538 5.036 -0.093 1.00 0.00 N ATOM 692 CA ASN A 46 10.569 5.895 0.479 1.00 0.00 C ATOM 693 C ASN A 46 11.004 6.975 -0.478 1.00 0.00 C ATOM 694 O ASN A 46 11.243 6.719 -1.665 1.00 0.00 O ATOM 695 CB ASN A 46 11.787 5.093 0.954 1.00 0.00 C ATOM 696 CG ASN A 46 11.564 4.409 2.285 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.092 3.277 2.355 1.00 0.00 O ATOM 698 ND2 ASN A 46 11.911 5.085 3.350 1.00 0.00 N ATOM 0 H ASN A 46 9.880 4.129 -0.411 1.00 0.00 H new ATOM 0 HA ASN A 46 10.114 6.373 1.347 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.036 4.343 0.204 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.645 5.760 1.034 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.793 4.674 4.276 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.300 6.023 3.254 1.00 0.00 H new ATOM 705 N CYS A 47 11.079 8.175 0.034 1.00 0.00 N ATOM 706 CA CYS A 47 11.524 9.321 -0.705 1.00 0.00 C ATOM 707 C CYS A 47 12.435 10.125 0.215 1.00 0.00 C ATOM 708 O CYS A 47 11.994 11.131 0.801 1.00 0.00 O ATOM 709 CB CYS A 47 10.334 10.187 -1.126 1.00 0.00 C ATOM 710 SG CYS A 47 9.040 9.340 -2.088 1.00 0.00 S ATOM 711 OXT CYS A 47 13.581 9.694 0.447 1.00 0.00 O ATOM 0 H CYS A 47 10.826 8.385 1.000 1.00 0.00 H new ATOM 0 HA CYS A 47 12.048 9.006 -1.608 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.878 10.606 -0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.708 11.025 -1.714 1.00 0.00 H new TER 716 CYS A 47