USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 13 SER OG : rot -79:sc= 0.118 USER MOD Set 1.2: A 14 ASN : amide:sc= -0.0129 X(o=0.1,f=-0.18) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.239 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -44:sc= 0.738 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 10.370 -8.499 -0.331 1.00 0.00 N ATOM 26 CA PRO A 2 8.931 -8.495 -0.696 1.00 0.00 C ATOM 27 C PRO A 2 8.539 -7.157 -1.330 1.00 0.00 C ATOM 28 O PRO A 2 9.378 -6.322 -1.610 1.00 0.00 O ATOM 29 CB PRO A 2 8.219 -8.688 0.642 1.00 0.00 C ATOM 30 CG PRO A 2 9.182 -8.185 1.668 1.00 0.00 C ATOM 31 CD PRO A 2 10.565 -8.435 1.129 1.00 0.00 C ATOM 0 HA PRO A 2 8.676 -9.263 -1.426 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.282 -8.132 0.674 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.974 -9.737 0.811 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.027 -7.122 1.855 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.039 -8.700 2.618 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.252 -7.635 1.406 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.983 -9.364 1.517 1.00 0.00 H new ATOM 39 N TYR A 3 7.265 -6.954 -1.561 1.00 0.00 N ATOM 40 CA TYR A 3 6.794 -5.675 -2.182 1.00 0.00 C ATOM 41 C TYR A 3 7.300 -4.464 -1.405 1.00 0.00 C ATOM 42 O TYR A 3 7.647 -4.560 -0.243 1.00 0.00 O ATOM 43 CB TYR A 3 5.268 -5.761 -2.135 1.00 0.00 C ATOM 44 CG TYR A 3 4.663 -4.831 -3.153 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.090 -4.859 -4.487 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.665 -3.942 -2.757 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.515 -3.992 -5.422 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.089 -3.077 -3.687 1.00 0.00 C ATOM 49 CZ TYR A 3 3.512 -3.100 -5.022 1.00 0.00 C ATOM 50 OH TYR A 3 2.942 -2.244 -5.942 1.00 0.00 O ATOM 0 H TYR A 3 6.526 -7.623 -1.345 1.00 0.00 H new ATOM 0 HA TYR A 3 7.168 -5.551 -3.198 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.948 -6.784 -2.331 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.912 -5.501 -1.138 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.862 -5.549 -4.793 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.337 -3.923 -1.728 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.844 -4.010 -6.451 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.316 -2.389 -3.378 1.00 0.00 H new ATOM 0 HH TYR A 3 2.263 -1.694 -5.500 1.00 0.00 H new ATOM 60 N THR A 4 7.359 -3.325 -2.048 1.00 0.00 N ATOM 61 CA THR A 4 7.858 -2.102 -1.357 1.00 0.00 C ATOM 62 C THR A 4 7.429 -0.838 -2.112 1.00 0.00 C ATOM 63 O THR A 4 8.236 -0.178 -2.739 1.00 0.00 O ATOM 64 CB THR A 4 9.400 -2.214 -1.334 1.00 0.00 C ATOM 65 OG1 THR A 4 9.831 -3.407 -1.983 1.00 0.00 O ATOM 66 CG2 THR A 4 9.880 -2.229 0.112 1.00 0.00 C ATOM 0 H THR A 4 7.083 -3.191 -3.021 1.00 0.00 H new ATOM 0 HA THR A 4 7.448 -2.029 -0.350 1.00 0.00 H new ATOM 0 HB THR A 4 9.820 -1.358 -1.863 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.809 -3.458 -1.959 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.967 -2.308 0.134 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.573 -1.308 0.607 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.444 -3.082 0.631 1.00 0.00 H new ATOM 74 N ALA A 5 6.166 -0.485 -2.048 1.00 0.00 N ATOM 75 CA ALA A 5 5.684 0.756 -2.746 1.00 0.00 C ATOM 76 C ALA A 5 6.577 1.941 -2.380 1.00 0.00 C ATOM 77 O ALA A 5 7.258 1.909 -1.370 1.00 0.00 O ATOM 78 CB ALA A 5 4.274 1.012 -2.203 1.00 0.00 C ATOM 0 H ALA A 5 5.446 -1.002 -1.543 1.00 0.00 H new ATOM 0 HA ALA A 5 5.699 0.636 -3.829 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.861 1.906 -2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.637 0.157 -2.428 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.320 1.156 -1.124 1.00 0.00 H new ATOM 84 N ARG A 6 6.569 2.985 -3.164 1.00 0.00 N ATOM 85 CA ARG A 6 7.399 4.168 -2.824 1.00 0.00 C ATOM 86 C ARG A 6 6.748 4.904 -1.646 1.00 0.00 C ATOM 87 O ARG A 6 6.342 6.044 -1.768 1.00 0.00 O ATOM 88 CB ARG A 6 7.412 5.033 -4.092 1.00 0.00 C ATOM 89 CG ARG A 6 5.990 5.489 -4.444 1.00 0.00 C ATOM 90 CD ARG A 6 5.803 5.461 -5.963 1.00 0.00 C ATOM 91 NE ARG A 6 5.219 4.117 -6.259 1.00 0.00 N ATOM 92 CZ ARG A 6 3.937 3.866 -6.075 1.00 0.00 C ATOM 93 NH1 ARG A 6 3.115 4.780 -5.612 1.00 0.00 N ATOM 94 NH2 ARG A 6 3.474 2.679 -6.357 1.00 0.00 N ATOM 0 H ARG A 6 6.024 3.067 -4.022 1.00 0.00 H new ATOM 0 HA ARG A 6 8.415 3.911 -2.525 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.052 5.902 -3.940 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.835 4.467 -4.922 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.259 4.837 -3.965 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.816 6.496 -4.064 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.140 6.260 -6.293 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.753 5.601 -6.480 1.00 0.00 H new ATOM 0 HE ARG A 6 5.826 3.377 -6.611 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.463 5.711 -5.385 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.128 4.558 -5.480 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.101 1.959 -6.715 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.485 2.471 -6.219 1.00 0.00 H new ATOM 108 N ILE A 7 6.621 4.246 -0.517 1.00 0.00 N ATOM 109 CA ILE A 7 5.972 4.882 0.652 1.00 0.00 C ATOM 110 C ILE A 7 6.582 4.379 1.960 1.00 0.00 C ATOM 111 O ILE A 7 6.749 3.196 2.134 1.00 0.00 O ATOM 112 CB ILE A 7 4.503 4.432 0.574 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.687 5.218 1.617 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.394 2.918 0.854 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.254 4.673 1.696 1.00 0.00 C ATOM 0 H ILE A 7 6.944 3.291 -0.364 1.00 0.00 H new ATOM 0 HA ILE A 7 6.093 5.965 0.636 1.00 0.00 H new ATOM 0 HB ILE A 7 4.114 4.628 -0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.165 5.144 2.594 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.667 6.275 1.351 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.350 2.612 0.796 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.975 2.368 0.114 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.780 2.704 1.850 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.690 5.239 2.437 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.773 4.771 0.723 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.280 3.622 1.984 1.00 0.00 H new ATOM 127 N LYS A 8 6.824 5.258 2.896 1.00 0.00 N ATOM 128 CA LYS A 8 7.331 4.839 4.248 1.00 0.00 C ATOM 129 C LYS A 8 8.624 3.987 4.219 1.00 0.00 C ATOM 130 O LYS A 8 9.617 4.345 4.824 1.00 0.00 O ATOM 131 CB LYS A 8 6.155 4.023 4.836 1.00 0.00 C ATOM 132 CG LYS A 8 6.518 3.485 6.227 1.00 0.00 C ATOM 133 CD LYS A 8 6.632 4.650 7.213 1.00 0.00 C ATOM 134 CE LYS A 8 7.141 4.133 8.562 1.00 0.00 C ATOM 135 NZ LYS A 8 7.845 5.292 9.177 1.00 0.00 N ATOM 0 H LYS A 8 6.692 6.263 2.785 1.00 0.00 H new ATOM 0 HA LYS A 8 7.617 5.711 4.835 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.266 4.651 4.903 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.911 3.194 4.171 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.758 2.781 6.566 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.460 2.939 6.183 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.313 5.406 6.821 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.661 5.130 7.339 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.318 3.792 9.190 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.814 3.286 8.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.222 5.016 10.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.627 5.590 8.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.178 6.081 9.295 1.00 0.00 H new ATOM 149 N GLY A 9 8.594 2.843 3.591 1.00 0.00 N ATOM 150 CA GLY A 9 9.768 1.931 3.590 1.00 0.00 C ATOM 151 C GLY A 9 9.408 0.769 4.521 1.00 0.00 C ATOM 152 O GLY A 9 10.226 0.264 5.264 1.00 0.00 O ATOM 0 H GLY A 9 7.788 2.498 3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.981 1.571 2.583 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.662 2.447 3.940 1.00 0.00 H new ATOM 156 N ARG A 10 8.157 0.371 4.493 1.00 0.00 N ATOM 157 CA ARG A 10 7.668 -0.725 5.372 1.00 0.00 C ATOM 158 C ARG A 10 7.690 -2.067 4.636 1.00 0.00 C ATOM 159 O ARG A 10 7.497 -3.106 5.240 1.00 0.00 O ATOM 160 CB ARG A 10 6.214 -0.303 5.702 1.00 0.00 C ATOM 161 CG ARG A 10 5.387 -1.504 6.198 1.00 0.00 C ATOM 162 CD ARG A 10 3.955 -1.058 6.525 1.00 0.00 C ATOM 163 NE ARG A 10 3.758 -1.395 7.971 1.00 0.00 N ATOM 164 CZ ARG A 10 4.099 -0.560 8.934 1.00 0.00 C ATOM 165 NH1 ARG A 10 4.632 0.613 8.680 1.00 0.00 N ATOM 166 NH2 ARG A 10 3.902 -0.910 10.176 1.00 0.00 N ATOM 0 H ARG A 10 7.445 0.772 3.883 1.00 0.00 H new ATOM 0 HA ARG A 10 8.284 -0.862 6.261 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.222 0.476 6.464 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.746 0.124 4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.369 -2.283 5.436 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.853 -1.936 7.084 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.825 0.010 6.349 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.229 -1.575 5.898 1.00 0.00 H new ATOM 0 HE ARG A 10 3.348 -2.296 8.218 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.793 0.902 7.715 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.884 1.235 9.448 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.490 -1.818 10.391 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.160 -0.276 10.932 1.00 0.00 H new ATOM 180 N THR A 11 7.871 -2.064 3.339 1.00 0.00 N ATOM 181 CA THR A 11 7.842 -3.346 2.572 1.00 0.00 C ATOM 182 C THR A 11 6.429 -3.937 2.685 1.00 0.00 C ATOM 183 O THR A 11 5.694 -3.621 3.602 1.00 0.00 O ATOM 184 CB THR A 11 8.938 -4.264 3.197 1.00 0.00 C ATOM 185 OG1 THR A 11 9.931 -4.549 2.225 1.00 0.00 O ATOM 186 CG2 THR A 11 8.338 -5.587 3.689 1.00 0.00 C ATOM 0 H THR A 11 8.038 -1.228 2.778 1.00 0.00 H new ATOM 0 HA THR A 11 8.055 -3.222 1.510 1.00 0.00 H new ATOM 0 HB THR A 11 9.374 -3.737 4.045 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.619 -5.124 2.619 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.125 -6.206 4.119 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.581 -5.384 4.447 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.880 -6.113 2.851 1.00 0.00 H new ATOM 194 N PHE A 12 6.057 -4.798 1.774 1.00 0.00 N ATOM 195 CA PHE A 12 4.700 -5.398 1.848 1.00 0.00 C ATOM 196 C PHE A 12 4.703 -6.849 1.378 1.00 0.00 C ATOM 197 O PHE A 12 5.128 -7.165 0.283 1.00 0.00 O ATOM 198 CB PHE A 12 3.846 -4.513 0.938 1.00 0.00 C ATOM 199 CG PHE A 12 3.248 -3.421 1.779 1.00 0.00 C ATOM 200 CD1 PHE A 12 3.975 -2.253 2.036 1.00 0.00 C ATOM 201 CD2 PHE A 12 1.974 -3.591 2.313 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.417 -1.250 2.844 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.415 -2.595 3.113 1.00 0.00 C ATOM 204 CZ PHE A 12 2.135 -1.429 3.381 1.00 0.00 C ATOM 0 H PHE A 12 6.631 -5.107 0.990 1.00 0.00 H new ATOM 0 HA PHE A 12 4.318 -5.431 2.868 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.454 -4.089 0.139 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.061 -5.101 0.463 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.961 -2.124 1.615 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.418 -4.494 2.108 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.972 -0.347 3.050 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.425 -2.725 3.525 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.702 -0.661 4.005 1.00 0.00 H new ATOM 214 N SER A 13 4.215 -7.734 2.210 1.00 0.00 N ATOM 215 CA SER A 13 4.163 -9.174 1.830 1.00 0.00 C ATOM 216 C SER A 13 3.222 -9.348 0.639 1.00 0.00 C ATOM 217 O SER A 13 3.385 -10.249 -0.162 1.00 0.00 O ATOM 218 CB SER A 13 3.616 -9.901 3.058 1.00 0.00 C ATOM 219 OG SER A 13 3.161 -11.192 2.675 1.00 0.00 O ATOM 0 H SER A 13 3.850 -7.518 3.138 1.00 0.00 H new ATOM 0 HA SER A 13 5.138 -9.565 1.540 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.391 -9.987 3.819 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.798 -9.330 3.499 1.00 0.00 H new ATOM 0 HG SER A 13 2.277 -11.117 2.259 1.00 0.00 H new ATOM 225 N ASN A 14 2.239 -8.485 0.514 1.00 0.00 N ATOM 226 CA ASN A 14 1.296 -8.598 -0.628 1.00 0.00 C ATOM 227 C ASN A 14 0.864 -7.222 -1.121 1.00 0.00 C ATOM 228 O ASN A 14 0.705 -6.294 -0.351 1.00 0.00 O ATOM 229 CB ASN A 14 0.099 -9.377 -0.095 1.00 0.00 C ATOM 230 CG ASN A 14 0.416 -10.873 -0.108 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.599 -11.476 0.930 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.488 -11.501 -1.250 1.00 0.00 N ATOM 0 H ASN A 14 2.056 -7.713 1.155 1.00 0.00 H new ATOM 0 HA ASN A 14 1.760 -9.098 -1.478 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.137 -9.053 0.919 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.781 -9.176 -0.706 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.698 -12.499 -1.271 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.334 -10.994 -2.122 1.00 0.00 H new ATOM 239 N GLU A 15 0.662 -7.098 -2.407 1.00 0.00 N ATOM 240 CA GLU A 15 0.224 -5.790 -2.974 1.00 0.00 C ATOM 241 C GLU A 15 -1.161 -5.442 -2.442 1.00 0.00 C ATOM 242 O GLU A 15 -1.514 -4.287 -2.309 1.00 0.00 O ATOM 243 CB GLU A 15 0.190 -5.987 -4.491 1.00 0.00 C ATOM 244 CG GLU A 15 -0.183 -4.666 -5.169 1.00 0.00 C ATOM 245 CD GLU A 15 -1.692 -4.623 -5.406 1.00 0.00 C ATOM 246 OE1 GLU A 15 -2.236 -5.634 -5.820 1.00 0.00 O ATOM 247 OE2 GLU A 15 -2.280 -3.580 -5.169 1.00 0.00 O ATOM 0 H GLU A 15 0.782 -7.847 -3.089 1.00 0.00 H new ATOM 0 HA GLU A 15 0.893 -4.974 -2.699 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.162 -6.328 -4.846 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.534 -6.759 -4.752 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.122 -3.826 -4.545 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.348 -4.569 -6.116 1.00 0.00 H new ATOM 254 N LYS A 16 -1.939 -6.441 -2.120 1.00 0.00 N ATOM 255 CA LYS A 16 -3.307 -6.194 -1.576 1.00 0.00 C ATOM 256 C LYS A 16 -3.198 -5.371 -0.294 1.00 0.00 C ATOM 257 O LYS A 16 -4.029 -4.533 -0.003 1.00 0.00 O ATOM 258 CB LYS A 16 -3.885 -7.578 -1.281 1.00 0.00 C ATOM 259 CG LYS A 16 -5.408 -7.539 -1.422 1.00 0.00 C ATOM 260 CD LYS A 16 -5.794 -7.849 -2.870 1.00 0.00 C ATOM 261 CE LYS A 16 -5.462 -9.310 -3.192 1.00 0.00 C ATOM 262 NZ LYS A 16 -6.768 -10.024 -3.133 1.00 0.00 N ATOM 0 H LYS A 16 -1.684 -7.424 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.940 -5.641 -2.270 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.465 -8.313 -1.968 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.611 -7.890 -0.273 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.865 -8.265 -0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.785 -6.557 -1.136 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.858 -7.666 -3.020 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.258 -7.186 -3.549 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.005 -9.403 -4.177 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.754 -9.722 -2.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.622 -11.032 -3.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.176 -9.924 -2.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.419 -9.615 -3.833 1.00 0.00 H new ATOM 276 N GLU A 17 -2.152 -5.599 0.457 1.00 0.00 N ATOM 277 CA GLU A 17 -1.941 -4.827 1.712 1.00 0.00 C ATOM 278 C GLU A 17 -1.477 -3.423 1.361 1.00 0.00 C ATOM 279 O GLU A 17 -2.002 -2.440 1.849 1.00 0.00 O ATOM 280 CB GLU A 17 -0.826 -5.555 2.457 1.00 0.00 C ATOM 281 CG GLU A 17 -1.430 -6.578 3.419 1.00 0.00 C ATOM 282 CD GLU A 17 -0.320 -7.468 3.981 1.00 0.00 C ATOM 283 OE1 GLU A 17 0.533 -6.945 4.679 1.00 0.00 O ATOM 284 OE2 GLU A 17 -0.342 -8.656 3.705 1.00 0.00 O ATOM 0 H GLU A 17 -1.432 -6.292 0.251 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.851 -4.754 2.308 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.167 -6.054 1.747 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.216 -4.839 3.008 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.948 -6.068 4.231 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.171 -7.186 2.901 1.00 0.00 H new ATOM 291 N LEU A 18 -0.485 -3.329 0.513 1.00 0.00 N ATOM 292 CA LEU A 18 0.034 -1.993 0.116 1.00 0.00 C ATOM 293 C LEU A 18 -1.072 -1.189 -0.560 1.00 0.00 C ATOM 294 O LEU A 18 -1.232 -0.024 -0.288 1.00 0.00 O ATOM 295 CB LEU A 18 1.201 -2.271 -0.847 1.00 0.00 C ATOM 296 CG LEU A 18 1.800 -0.963 -1.419 1.00 0.00 C ATOM 297 CD1 LEU A 18 0.939 -0.480 -2.588 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.888 0.141 -0.341 1.00 0.00 C ATOM 0 H LEU A 18 -0.014 -4.123 0.080 1.00 0.00 H new ATOM 0 HA LEU A 18 0.370 -1.405 0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.978 -2.828 -0.324 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.854 -2.900 -1.666 1.00 0.00 H new ATOM 0 HG LEU A 18 2.813 -1.173 -1.763 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.359 0.441 -2.993 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.921 -1.243 -3.366 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.077 -0.293 -2.239 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.313 1.044 -0.779 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.890 0.358 0.040 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.523 -0.199 0.477 1.00 0.00 H new ATOM 310 N ARG A 19 -1.856 -1.801 -1.422 1.00 0.00 N ATOM 311 CA ARG A 19 -2.971 -1.047 -2.090 1.00 0.00 C ATOM 312 C ARG A 19 -3.834 -0.359 -1.007 1.00 0.00 C ATOM 313 O ARG A 19 -4.380 0.707 -1.213 1.00 0.00 O ATOM 314 CB ARG A 19 -3.730 -2.114 -2.927 1.00 0.00 C ATOM 315 CG ARG A 19 -4.986 -2.634 -2.214 1.00 0.00 C ATOM 316 CD ARG A 19 -6.115 -1.623 -2.416 1.00 0.00 C ATOM 317 NE ARG A 19 -6.850 -1.589 -1.113 1.00 0.00 N ATOM 318 CZ ARG A 19 -7.610 -0.564 -0.778 1.00 0.00 C ATOM 319 NH1 ARG A 19 -7.764 0.469 -1.576 1.00 0.00 N ATOM 320 NH2 ARG A 19 -8.227 -0.577 0.372 1.00 0.00 N ATOM 0 H ARG A 19 -1.773 -2.782 -1.690 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.641 -0.242 -2.747 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.013 -1.684 -3.888 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.062 -2.950 -3.136 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.273 -3.606 -2.614 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.788 -2.772 -1.151 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.721 -0.639 -2.672 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.773 -1.925 -3.231 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.761 -2.376 -0.470 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.290 0.491 -2.479 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.358 1.249 -1.292 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.119 -1.373 1.000 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.818 0.209 0.643 1.00 0.00 H new ATOM 334 N ASP A 20 -3.909 -0.961 0.157 1.00 0.00 N ATOM 335 CA ASP A 20 -4.676 -0.348 1.279 1.00 0.00 C ATOM 336 C ASP A 20 -3.795 0.712 1.927 1.00 0.00 C ATOM 337 O ASP A 20 -4.230 1.818 2.190 1.00 0.00 O ATOM 338 CB ASP A 20 -4.965 -1.499 2.248 1.00 0.00 C ATOM 339 CG ASP A 20 -5.787 -0.981 3.430 1.00 0.00 C ATOM 340 OD1 ASP A 20 -6.985 -0.820 3.268 1.00 0.00 O ATOM 341 OD2 ASP A 20 -5.204 -0.755 4.478 1.00 0.00 O ATOM 0 H ASP A 20 -3.468 -1.855 0.375 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.604 0.131 0.966 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.508 -2.292 1.734 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.030 -1.931 2.604 1.00 0.00 H new ATOM 346 N PHE A 21 -2.539 0.396 2.143 1.00 0.00 N ATOM 347 CA PHE A 21 -1.606 1.405 2.725 1.00 0.00 C ATOM 348 C PHE A 21 -1.495 2.589 1.748 1.00 0.00 C ATOM 349 O PHE A 21 -1.269 3.717 2.137 1.00 0.00 O ATOM 350 CB PHE A 21 -0.259 0.680 2.889 1.00 0.00 C ATOM 351 CG PHE A 21 0.637 1.472 3.824 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.145 1.963 5.043 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.971 1.710 3.469 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.982 2.688 5.899 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.809 2.435 4.325 1.00 0.00 C ATOM 356 CZ PHE A 21 2.314 2.925 5.539 1.00 0.00 C ATOM 0 H PHE A 21 -2.124 -0.514 1.941 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.943 1.800 3.684 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.420 -0.322 3.286 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.223 0.564 1.918 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.882 1.781 5.321 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.354 1.333 2.532 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.601 3.064 6.837 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.837 2.616 4.049 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.960 3.486 6.198 1.00 0.00 H new ATOM 366 N LEU A 22 -1.698 2.325 0.479 1.00 0.00 N ATOM 367 CA LEU A 22 -1.663 3.403 -0.553 1.00 0.00 C ATOM 368 C LEU A 22 -2.941 4.249 -0.429 1.00 0.00 C ATOM 369 O LEU A 22 -2.978 5.397 -0.827 1.00 0.00 O ATOM 370 CB LEU A 22 -1.635 2.663 -1.903 1.00 0.00 C ATOM 371 CG LEU A 22 -0.391 3.041 -2.719 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.894 2.722 -1.934 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.408 2.230 -4.021 1.00 0.00 C ATOM 0 H LEU A 22 -1.889 1.393 0.112 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.808 4.070 -0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.647 1.587 -1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.533 2.905 -2.472 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.406 4.110 -2.929 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.763 2.998 -2.531 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.900 3.287 -1.002 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.930 1.655 -1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.468 2.482 -4.618 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.393 1.166 -3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.311 2.465 -4.584 1.00 0.00 H new ATOM 385 N GLU A 23 -3.992 3.689 0.135 1.00 0.00 N ATOM 386 CA GLU A 23 -5.260 4.466 0.304 1.00 0.00 C ATOM 387 C GLU A 23 -4.988 5.658 1.213 1.00 0.00 C ATOM 388 O GLU A 23 -5.574 6.714 1.061 1.00 0.00 O ATOM 389 CB GLU A 23 -6.255 3.499 0.946 1.00 0.00 C ATOM 390 CG GLU A 23 -7.662 4.095 0.885 1.00 0.00 C ATOM 391 CD GLU A 23 -8.585 3.328 1.833 1.00 0.00 C ATOM 392 OE1 GLU A 23 -8.912 2.195 1.521 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.949 3.886 2.855 1.00 0.00 O ATOM 0 H GLU A 23 -4.022 2.731 0.483 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.651 4.851 -0.638 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.232 2.541 0.427 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.975 3.308 1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.634 5.149 1.162 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.046 4.043 -0.134 1.00 0.00 H new ATOM 400 N THR A 24 -4.066 5.506 2.130 1.00 0.00 N ATOM 401 CA THR A 24 -3.707 6.647 3.023 1.00 0.00 C ATOM 402 C THR A 24 -2.465 7.345 2.461 1.00 0.00 C ATOM 403 O THR A 24 -1.587 7.780 3.179 1.00 0.00 O ATOM 404 CB THR A 24 -3.437 6.037 4.404 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.065 7.068 5.308 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.308 5.007 4.315 1.00 0.00 C ATOM 0 H THR A 24 -3.548 4.643 2.298 1.00 0.00 H new ATOM 0 HA THR A 24 -4.497 7.395 3.092 1.00 0.00 H new ATOM 0 HB THR A 24 -4.341 5.542 4.758 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.422 7.667 4.874 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.126 4.581 5.302 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.593 4.214 3.624 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.400 5.492 3.956 1.00 0.00 H new ATOM 414 N PHE A 25 -2.417 7.450 1.165 1.00 0.00 N ATOM 415 CA PHE A 25 -1.281 8.114 0.468 1.00 0.00 C ATOM 416 C PHE A 25 -1.795 9.364 -0.263 1.00 0.00 C ATOM 417 O PHE A 25 -1.118 9.922 -1.100 1.00 0.00 O ATOM 418 CB PHE A 25 -0.829 7.067 -0.550 1.00 0.00 C ATOM 419 CG PHE A 25 0.641 7.165 -0.896 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.353 8.372 -0.805 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.282 6.013 -1.348 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.706 8.411 -1.170 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.627 6.047 -1.707 1.00 0.00 C ATOM 424 CZ PHE A 25 3.344 7.247 -1.621 1.00 0.00 C ATOM 0 H PHE A 25 -3.140 7.092 0.540 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.482 8.430 1.139 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.037 6.073 -0.155 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.418 7.178 -1.461 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.860 9.267 -0.455 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.731 5.087 -1.420 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.257 9.338 -1.104 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.117 5.148 -2.052 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.387 7.276 -1.902 1.00 0.00 H new