USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 38 MET CE :methyl -148:sc= -0.929 (180deg=-2.11) USER MOD Set 1.2: A 46 CYS SG : rot 57:sc= -0.968 USER MOD Set 2.1: A 14 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.25) USER MOD Set 2.2: A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.215 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 150:sc= -0.407 USER MOD Single : A 30 ASN : amide:sc= -12.4! C(o=-12!,f=-19!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -1.02 F(o=-1.7!,f=-1) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -140:sc= -0.0105 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 133:sc= -0.586 USER MOD Single : A 43 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.536) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -121:sc= 0 (180deg=-0.0209) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.568 -2.084 -3.065 1.00 0.00 N ATOM 128 CA THR A 12 8.858 -2.180 -4.490 1.00 0.00 C ATOM 129 C THR A 12 7.712 -1.620 -5.324 1.00 0.00 C ATOM 130 O THR A 12 6.617 -1.385 -4.813 1.00 0.00 O ATOM 131 CB THR A 12 9.121 -3.638 -4.913 1.00 0.00 C ATOM 132 OG1 THR A 12 7.892 -4.373 -4.927 1.00 0.00 O ATOM 133 CG2 THR A 12 10.107 -4.307 -3.967 1.00 0.00 C ATOM 0 HA THR A 12 9.756 -1.589 -4.670 1.00 0.00 H new ATOM 0 HB THR A 12 9.551 -3.630 -5.914 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.067 -5.298 -5.198 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.277 -5.335 -4.286 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.051 -3.762 -3.981 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.701 -4.303 -2.956 1.00 0.00 H new ATOM 141 N ALA A 13 7.970 -1.409 -6.611 1.00 0.00 N ATOM 142 CA ALA A 13 6.958 -0.879 -7.516 1.00 0.00 C ATOM 143 C ALA A 13 5.722 -1.773 -7.542 1.00 0.00 C ATOM 144 O ALA A 13 4.593 -1.284 -7.566 1.00 0.00 O ATOM 145 CB ALA A 13 7.531 -0.727 -8.917 1.00 0.00 C ATOM 0 H ALA A 13 8.871 -1.597 -7.050 1.00 0.00 H new ATOM 0 HA ALA A 13 6.657 0.102 -7.150 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.764 -0.330 -9.583 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.379 -0.042 -8.891 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.861 -1.699 -9.283 1.00 0.00 H new ATOM 151 N GLN A 14 5.945 -3.083 -7.537 1.00 0.00 N ATOM 152 CA GLN A 14 4.848 -4.044 -7.561 1.00 0.00 C ATOM 153 C GLN A 14 3.939 -3.863 -6.350 1.00 0.00 C ATOM 154 O GLN A 14 2.715 -3.861 -6.477 1.00 0.00 O ATOM 155 CB GLN A 14 5.394 -5.472 -7.595 1.00 0.00 C ATOM 156 CG GLN A 14 6.187 -5.791 -8.852 1.00 0.00 C ATOM 157 CD GLN A 14 5.482 -5.340 -10.116 1.00 0.00 C ATOM 158 OE1 GLN A 14 4.350 -5.741 -10.386 1.00 0.00 O ATOM 159 NE2 GLN A 14 6.150 -4.502 -10.900 1.00 0.00 N ATOM 0 H GLN A 14 6.874 -3.503 -7.517 1.00 0.00 H new ATOM 0 HA GLN A 14 4.261 -3.865 -8.462 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.031 -5.629 -6.724 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.563 -6.172 -7.513 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.163 -5.310 -8.793 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.364 -6.865 -8.903 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.087 -4.195 -10.638 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.726 -4.165 -11.765 1.00 0.00 H new ATOM 168 N GLU A 15 4.547 -3.711 -5.177 1.00 0.00 N ATOM 169 CA GLU A 15 3.790 -3.531 -3.944 1.00 0.00 C ATOM 170 C GLU A 15 2.927 -2.274 -4.014 1.00 0.00 C ATOM 171 O GLU A 15 1.761 -2.288 -3.620 1.00 0.00 O ATOM 172 CB GLU A 15 4.738 -3.446 -2.746 1.00 0.00 C ATOM 173 CG GLU A 15 5.039 -4.793 -2.111 1.00 0.00 C ATOM 174 CD GLU A 15 6.177 -5.521 -2.799 1.00 0.00 C ATOM 175 OE1 GLU A 15 5.907 -6.267 -3.764 1.00 0.00 O ATOM 176 OE2 GLU A 15 7.338 -5.346 -2.373 1.00 0.00 O ATOM 0 H GLU A 15 5.560 -3.709 -5.055 1.00 0.00 H new ATOM 0 HA GLU A 15 3.135 -4.394 -3.820 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.674 -2.987 -3.066 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.302 -2.789 -1.994 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.289 -4.647 -1.060 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.144 -5.414 -2.143 1.00 0.00 H new ATOM 183 N GLU A 16 3.510 -1.190 -4.517 1.00 0.00 N ATOM 184 CA GLU A 16 2.794 0.074 -4.637 1.00 0.00 C ATOM 185 C GLU A 16 1.535 -0.091 -5.482 1.00 0.00 C ATOM 186 O GLU A 16 0.425 0.166 -5.018 1.00 0.00 O ATOM 187 CB GLU A 16 3.700 1.142 -5.254 1.00 0.00 C ATOM 188 CG GLU A 16 4.948 1.429 -4.436 1.00 0.00 C ATOM 189 CD GLU A 16 5.745 2.599 -4.979 1.00 0.00 C ATOM 190 OE1 GLU A 16 5.676 2.849 -6.200 1.00 0.00 O ATOM 191 OE2 GLU A 16 6.438 3.264 -4.181 1.00 0.00 O ATOM 0 H GLU A 16 4.475 -1.162 -4.847 1.00 0.00 H new ATOM 0 HA GLU A 16 2.499 0.391 -3.637 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.996 0.822 -6.253 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.132 2.065 -5.370 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.662 1.636 -3.405 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.579 0.541 -4.419 1.00 0.00 H new ATOM 198 N MET A 17 1.717 -0.521 -6.726 1.00 0.00 N ATOM 199 CA MET A 17 0.596 -0.721 -7.637 1.00 0.00 C ATOM 200 C MET A 17 -0.381 -1.751 -7.079 1.00 0.00 C ATOM 201 O MET A 17 -1.596 -1.581 -7.171 1.00 0.00 O ATOM 202 CB MET A 17 1.100 -1.171 -9.010 1.00 0.00 C ATOM 203 CG MET A 17 1.948 -2.432 -8.962 1.00 0.00 C ATOM 204 SD MET A 17 2.953 -2.649 -10.443 1.00 0.00 S ATOM 205 CE MET A 17 1.892 -3.709 -11.421 1.00 0.00 C ATOM 0 H MET A 17 2.630 -0.738 -7.126 1.00 0.00 H new ATOM 0 HA MET A 17 0.073 0.230 -7.744 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.245 -1.343 -9.664 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.685 -0.366 -9.455 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.599 -2.395 -8.088 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.298 -3.298 -8.839 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.377 -3.933 -12.371 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.707 -4.637 -10.880 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.945 -3.203 -11.608 1.00 0.00 H new ATOM 215 N ALA A 18 0.158 -2.819 -6.500 1.00 0.00 N ATOM 216 CA ALA A 18 -0.666 -3.874 -5.925 1.00 0.00 C ATOM 217 C ALA A 18 -1.575 -3.327 -4.829 1.00 0.00 C ATOM 218 O ALA A 18 -2.758 -3.661 -4.766 1.00 0.00 O ATOM 219 CB ALA A 18 0.212 -4.990 -5.377 1.00 0.00 C ATOM 0 H ALA A 18 1.162 -2.976 -6.417 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.298 -4.278 -6.716 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.417 -5.771 -4.950 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.814 -5.409 -6.183 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.868 -4.590 -4.604 1.00 0.00 H new ATOM 225 N LEU A 19 -1.014 -2.485 -3.969 1.00 0.00 N ATOM 226 CA LEU A 19 -1.774 -1.890 -2.874 1.00 0.00 C ATOM 227 C LEU A 19 -3.003 -1.157 -3.400 1.00 0.00 C ATOM 228 O LEU A 19 -4.125 -1.407 -2.958 1.00 0.00 O ATOM 229 CB LEU A 19 -0.892 -0.926 -2.079 1.00 0.00 C ATOM 230 CG LEU A 19 -1.450 -0.459 -0.735 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.723 -1.649 0.172 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.489 0.514 -0.067 1.00 0.00 C ATOM 0 H LEU A 19 -0.036 -2.198 -4.008 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.107 -2.693 -2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.070 -1.407 -1.903 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.701 -0.048 -2.695 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.392 0.058 -0.915 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.120 -1.297 1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.449 -2.309 -0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.796 -2.195 0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.903 0.836 0.889 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.469 0.022 0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.344 1.382 -0.710 1.00 0.00 H new ATOM 244 N LEU A 20 -2.786 -0.252 -4.348 1.00 0.00 N ATOM 245 CA LEU A 20 -3.877 0.516 -4.937 1.00 0.00 C ATOM 246 C LEU A 20 -4.939 -0.407 -5.524 1.00 0.00 C ATOM 247 O LEU A 20 -6.101 -0.366 -5.122 1.00 0.00 O ATOM 248 CB LEU A 20 -3.340 1.450 -6.024 1.00 0.00 C ATOM 249 CG LEU A 20 -2.540 2.658 -5.535 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.815 3.323 -6.695 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.451 3.653 -4.832 1.00 0.00 C ATOM 0 H LEU A 20 -1.864 -0.032 -4.725 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.336 1.111 -4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.708 0.868 -6.695 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.183 1.812 -6.613 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.795 2.310 -4.819 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.251 4.181 -6.328 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.132 2.609 -7.154 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.542 3.657 -7.435 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.864 4.506 -4.491 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.220 3.995 -5.525 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.923 3.172 -3.975 1.00 0.00 H new ATOM 263 N GLU A 21 -4.530 -1.242 -6.475 1.00 0.00 N ATOM 264 CA GLU A 21 -5.448 -2.177 -7.116 1.00 0.00 C ATOM 265 C GLU A 21 -6.381 -2.812 -6.090 1.00 0.00 C ATOM 266 O GLU A 21 -7.603 -2.722 -6.207 1.00 0.00 O ATOM 267 CB GLU A 21 -4.667 -3.266 -7.855 1.00 0.00 C ATOM 268 CG GLU A 21 -3.975 -2.770 -9.114 1.00 0.00 C ATOM 269 CD GLU A 21 -2.914 -3.732 -9.613 1.00 0.00 C ATOM 270 OE1 GLU A 21 -2.230 -4.351 -8.772 1.00 0.00 O ATOM 271 OE2 GLU A 21 -2.769 -3.866 -10.846 1.00 0.00 O ATOM 0 H GLU A 21 -3.571 -1.290 -6.818 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.051 -1.621 -7.834 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.920 -3.686 -7.181 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.349 -4.074 -8.120 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.718 -2.617 -9.896 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.517 -1.801 -8.915 1.00 0.00 H new ATOM 278 N ALA A 22 -5.796 -3.455 -5.085 1.00 0.00 N ATOM 279 CA ALA A 22 -6.574 -4.105 -4.037 1.00 0.00 C ATOM 280 C ALA A 22 -7.432 -3.094 -3.283 1.00 0.00 C ATOM 281 O ALA A 22 -8.619 -3.322 -3.052 1.00 0.00 O ATOM 282 CB ALA A 22 -5.653 -4.840 -3.075 1.00 0.00 C ATOM 0 H ALA A 22 -4.786 -3.540 -4.974 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.240 -4.828 -4.508 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.247 -5.321 -2.298 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.087 -5.596 -3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.963 -4.130 -2.618 1.00 0.00 H new ATOM 288 N VAL A 23 -6.822 -1.976 -2.901 1.00 0.00 N ATOM 289 CA VAL A 23 -7.530 -0.929 -2.174 1.00 0.00 C ATOM 290 C VAL A 23 -8.704 -0.394 -2.985 1.00 0.00 C ATOM 291 O VAL A 23 -9.654 0.159 -2.431 1.00 0.00 O ATOM 292 CB VAL A 23 -6.592 0.239 -1.816 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.374 1.374 -1.174 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.475 -0.237 -0.899 1.00 0.00 C ATOM 0 H VAL A 23 -5.839 -1.772 -3.083 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.903 -1.380 -1.254 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.141 0.615 -2.734 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.695 2.190 -0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.134 1.731 -1.869 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.855 1.015 -0.264 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.822 0.601 -0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.904 -0.640 0.018 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.898 -1.013 -1.401 1.00 0.00 H new ATOM 304 N MET A 24 -8.633 -0.563 -4.301 1.00 0.00 N ATOM 305 CA MET A 24 -9.692 -0.098 -5.189 1.00 0.00 C ATOM 306 C MET A 24 -10.667 -1.226 -5.511 1.00 0.00 C ATOM 307 O MET A 24 -11.853 -0.989 -5.737 1.00 0.00 O ATOM 308 CB MET A 24 -9.094 0.460 -6.483 1.00 0.00 C ATOM 309 CG MET A 24 -8.035 1.525 -6.252 1.00 0.00 C ATOM 310 SD MET A 24 -8.730 3.185 -6.142 1.00 0.00 S ATOM 311 CE MET A 24 -7.563 3.968 -5.033 1.00 0.00 C ATOM 0 H MET A 24 -7.854 -1.018 -4.776 1.00 0.00 H new ATOM 0 HA MET A 24 -10.238 0.695 -4.678 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.656 -0.359 -7.054 1.00 0.00 H new ATOM 0 HB3 MET A 24 -9.894 0.881 -7.092 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.494 1.300 -5.333 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.309 1.492 -7.065 1.00 0.00 H new ATOM 0 HE1 MET A 24 -7.858 5.004 -4.866 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.552 3.436 -4.082 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.567 3.941 -5.475 1.00 0.00 H new ATOM 321 N ASP A 25 -10.158 -2.453 -5.531 1.00 0.00 N ATOM 322 CA ASP A 25 -10.984 -3.619 -5.824 1.00 0.00 C ATOM 323 C ASP A 25 -11.838 -3.998 -4.618 1.00 0.00 C ATOM 324 O ASP A 25 -12.962 -4.478 -4.767 1.00 0.00 O ATOM 325 CB ASP A 25 -10.106 -4.802 -6.236 1.00 0.00 C ATOM 326 CG ASP A 25 -9.904 -4.879 -7.736 1.00 0.00 C ATOM 327 OD1 ASP A 25 -9.269 -3.961 -8.297 1.00 0.00 O ATOM 328 OD2 ASP A 25 -10.379 -5.857 -8.350 1.00 0.00 O ATOM 0 H ASP A 25 -9.177 -2.666 -5.348 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.648 -3.365 -6.650 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.136 -4.719 -5.746 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.562 -5.728 -5.886 1.00 0.00 H new ATOM 333 N CYS A 26 -11.296 -3.780 -3.425 1.00 0.00 N ATOM 334 CA CYS A 26 -12.007 -4.101 -2.193 1.00 0.00 C ATOM 335 C CYS A 26 -12.463 -2.830 -1.482 1.00 0.00 C ATOM 336 O CYS A 26 -13.538 -2.792 -0.886 1.00 0.00 O ATOM 337 CB CYS A 26 -11.115 -4.927 -1.265 1.00 0.00 C ATOM 338 SG CYS A 26 -10.499 -6.458 -2.004 1.00 0.00 S ATOM 0 H CYS A 26 -10.367 -3.383 -3.285 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.889 -4.687 -2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.266 -4.317 -0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.675 -5.171 -0.363 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.341 -6.752 -1.491 1.00 0.00 H new ATOM 344 N GLY A 27 -11.635 -1.792 -1.548 1.00 0.00 N ATOM 345 CA GLY A 27 -11.969 -0.535 -0.905 1.00 0.00 C ATOM 346 C GLY A 27 -10.925 -0.105 0.107 1.00 0.00 C ATOM 347 O GLY A 27 -9.828 -0.662 0.152 1.00 0.00 O ATOM 0 H GLY A 27 -10.739 -1.799 -2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -12.076 0.240 -1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.934 -0.630 -0.408 1.00 0.00 H new ATOM 351 N PHE A 28 -11.265 0.890 0.919 1.00 0.00 N ATOM 352 CA PHE A 28 -10.348 1.396 1.933 1.00 0.00 C ATOM 353 C PHE A 28 -10.730 0.883 3.318 1.00 0.00 C ATOM 354 O PHE A 28 -11.841 1.115 3.793 1.00 0.00 O ATOM 355 CB PHE A 28 -10.342 2.926 1.928 1.00 0.00 C ATOM 356 CG PHE A 28 -9.480 3.526 3.002 1.00 0.00 C ATOM 357 CD1 PHE A 28 -9.979 3.723 4.280 1.00 0.00 C ATOM 358 CD2 PHE A 28 -8.171 3.894 2.734 1.00 0.00 C ATOM 359 CE1 PHE A 28 -9.188 4.275 5.270 1.00 0.00 C ATOM 360 CE2 PHE A 28 -7.376 4.446 3.720 1.00 0.00 C ATOM 361 CZ PHE A 28 -7.884 4.636 4.990 1.00 0.00 C ATOM 0 H PHE A 28 -12.169 1.362 0.895 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.348 1.034 1.694 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -9.995 3.277 0.956 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.364 3.286 2.050 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -10.997 3.442 4.505 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -7.768 3.748 1.743 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -9.589 4.424 6.262 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -6.358 4.729 3.498 1.00 0.00 H new ATOM 0 HZ PHE A 28 -7.264 5.066 5.762 1.00 0.00 H new ATOM 371 N GLY A 29 -9.801 0.182 3.961 1.00 0.00 N ATOM 372 CA GLY A 29 -10.060 -0.355 5.285 1.00 0.00 C ATOM 373 C GLY A 29 -9.987 -1.868 5.321 1.00 0.00 C ATOM 374 O GLY A 29 -9.730 -2.459 6.369 1.00 0.00 O ATOM 0 H GLY A 29 -8.874 -0.024 3.589 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.337 0.057 5.989 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.047 -0.034 5.617 1.00 0.00 H new ATOM 378 N ASN A 30 -10.216 -2.498 4.173 1.00 0.00 N ATOM 379 CA ASN A 30 -10.178 -3.953 4.078 1.00 0.00 C ATOM 380 C ASN A 30 -8.739 -4.457 4.033 1.00 0.00 C ATOM 381 O ASN A 30 -8.389 -5.290 3.197 1.00 0.00 O ATOM 382 CB ASN A 30 -10.935 -4.423 2.834 1.00 0.00 C ATOM 383 CG ASN A 30 -10.233 -4.031 1.548 1.00 0.00 C ATOM 384 OD1 ASN A 30 -9.437 -4.796 1.004 1.00 0.00 O ATOM 385 ND2 ASN A 30 -10.527 -2.833 1.056 1.00 0.00 N ATOM 0 H ASN A 30 -10.430 -2.024 3.296 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.660 -4.364 4.965 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -11.047 -5.507 2.868 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.939 -3.998 2.841 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.087 -2.514 0.193 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.193 -2.232 1.541 1.00 0.00 H new ATOM 392 N TRP A 31 -7.911 -3.948 4.938 1.00 0.00 N ATOM 393 CA TRP A 31 -6.510 -4.348 5.002 1.00 0.00 C ATOM 394 C TRP A 31 -6.365 -5.854 4.818 1.00 0.00 C ATOM 395 O TRP A 31 -5.436 -6.320 4.158 1.00 0.00 O ATOM 396 CB TRP A 31 -5.898 -3.924 6.339 1.00 0.00 C ATOM 397 CG TRP A 31 -6.084 -2.468 6.642 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.589 -1.928 7.790 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.770 -1.367 5.783 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.607 -0.557 7.697 1.00 0.00 N ATOM 401 CE2 TRP A 31 -6.109 -0.188 6.476 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.233 -1.261 4.497 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.929 1.078 5.924 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.055 -0.005 3.950 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.402 1.151 4.663 1.00 0.00 C ATOM 0 H TRP A 31 -8.185 -3.258 5.637 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.978 -3.849 4.192 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.345 -4.514 7.139 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.832 -4.153 6.332 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.925 -2.495 8.646 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.938 0.082 8.420 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.962 -2.146 3.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.196 1.970 6.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.642 0.088 2.957 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.250 2.119 4.208 1.00 0.00 H new ATOM 416 N GLN A 32 -7.288 -6.610 5.404 1.00 0.00 N ATOM 417 CA GLN A 32 -7.260 -8.064 5.303 1.00 0.00 C ATOM 418 C GLN A 32 -7.323 -8.510 3.846 1.00 0.00 C ATOM 419 O GLN A 32 -6.363 -9.070 3.316 1.00 0.00 O ATOM 420 CB GLN A 32 -8.425 -8.673 6.085 1.00 0.00 C ATOM 421 CG GLN A 32 -8.595 -10.166 5.859 1.00 0.00 C ATOM 422 CD GLN A 32 -7.806 -11.000 6.849 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.268 -11.272 7.958 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.607 -11.412 6.453 1.00 0.00 N ATOM 0 H GLN A 32 -8.064 -6.240 5.953 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.321 -8.414 5.731 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.273 -8.490 7.149 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.347 -8.164 5.803 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.652 -10.423 5.934 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.278 -10.415 4.846 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.263 -11.164 5.525 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.030 -11.977 7.076 1.00 0.00 H new ATOM 433 N ASP A 33 -8.458 -8.258 3.204 1.00 0.00 N ATOM 434 CA ASP A 33 -8.647 -8.633 1.807 1.00 0.00 C ATOM 435 C ASP A 33 -7.491 -8.127 0.948 1.00 0.00 C ATOM 436 O ASP A 33 -7.003 -8.835 0.067 1.00 0.00 O ATOM 437 CB ASP A 33 -9.971 -8.077 1.281 1.00 0.00 C ATOM 438 CG ASP A 33 -10.575 -8.948 0.197 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.809 -9.649 -0.495 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.814 -8.927 0.041 1.00 0.00 O ATOM 0 H ASP A 33 -9.262 -7.795 3.629 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.671 -9.721 1.749 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.677 -7.987 2.106 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.810 -7.073 0.888 1.00 0.00 H new ATOM 445 N VAL A 34 -7.059 -6.898 1.211 1.00 0.00 N ATOM 446 CA VAL A 34 -5.962 -6.297 0.463 1.00 0.00 C ATOM 447 C VAL A 34 -4.682 -7.111 0.616 1.00 0.00 C ATOM 448 O VAL A 34 -3.911 -7.259 -0.332 1.00 0.00 O ATOM 449 CB VAL A 34 -5.696 -4.851 0.921 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.465 -4.288 0.226 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.913 -3.977 0.658 1.00 0.00 C ATOM 0 H VAL A 34 -7.452 -6.299 1.937 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.261 -6.289 -0.585 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.506 -4.857 1.994 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.293 -3.266 0.562 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.597 -4.901 0.470 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.622 -4.294 -0.853 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.708 -2.959 0.988 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.136 -3.975 -0.409 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.769 -4.370 1.207 1.00 0.00 H new ATOM 461 N ALA A 35 -4.462 -7.637 1.817 1.00 0.00 N ATOM 462 CA ALA A 35 -3.276 -8.438 2.094 1.00 0.00 C ATOM 463 C ALA A 35 -3.119 -9.558 1.072 1.00 0.00 C ATOM 464 O ALA A 35 -2.044 -10.141 0.935 1.00 0.00 O ATOM 465 CB ALA A 35 -3.344 -9.011 3.502 1.00 0.00 C ATOM 0 H ALA A 35 -5.089 -7.523 2.613 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.403 -7.789 2.019 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.452 -9.607 3.696 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.400 -8.196 4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.229 -9.641 3.596 1.00 0.00 H new ATOM 471 N ASN A 36 -4.199 -9.856 0.356 1.00 0.00 N ATOM 472 CA ASN A 36 -4.181 -10.908 -0.653 1.00 0.00 C ATOM 473 C ASN A 36 -3.018 -10.713 -1.622 1.00 0.00 C ATOM 474 O ASN A 36 -2.130 -11.560 -1.718 1.00 0.00 O ATOM 475 CB ASN A 36 -5.503 -10.928 -1.423 1.00 0.00 C ATOM 476 CG ASN A 36 -6.585 -11.702 -0.695 1.00 0.00 C ATOM 477 OD1 ASN A 36 -6.897 -11.278 0.524 1.00 0.00 O flip ATOM 478 ND2 ASN A 36 -7.134 -12.669 -1.224 1.00 0.00 N flip ATOM 0 H ASN A 36 -5.097 -9.383 0.456 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.050 -11.863 -0.144 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.840 -9.905 -1.587 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.341 -11.372 -2.405 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -6.862 -12.959 -2.163 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.861 -13.180 -0.723 1.00 0.00 H new ATOM 485 N GLN A 37 -3.031 -9.592 -2.335 1.00 0.00 N ATOM 486 CA GLN A 37 -1.978 -9.286 -3.296 1.00 0.00 C ATOM 487 C GLN A 37 -0.803 -8.594 -2.613 1.00 0.00 C ATOM 488 O GLN A 37 0.298 -8.534 -3.160 1.00 0.00 O ATOM 489 CB GLN A 37 -2.523 -8.403 -4.419 1.00 0.00 C ATOM 490 CG GLN A 37 -3.529 -9.108 -5.314 1.00 0.00 C ATOM 491 CD GLN A 37 -3.874 -8.304 -6.552 1.00 0.00 C ATOM 492 OE1 GLN A 37 -3.147 -8.329 -7.545 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.989 -7.584 -6.499 1.00 0.00 N ATOM 0 H GLN A 37 -3.759 -8.881 -2.266 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.626 -10.225 -3.722 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.993 -7.522 -3.982 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.691 -8.051 -5.029 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.127 -10.075 -5.614 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.439 -9.303 -4.747 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.562 -7.593 -5.655 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.272 -7.023 -7.302 1.00 0.00 H new ATOM 502 N MET A 38 -1.045 -8.072 -1.415 1.00 0.00 N ATOM 503 CA MET A 38 -0.006 -7.384 -0.658 1.00 0.00 C ATOM 504 C MET A 38 0.695 -8.344 0.299 1.00 0.00 C ATOM 505 O MET A 38 1.633 -7.961 0.999 1.00 0.00 O ATOM 506 CB MET A 38 -0.605 -6.213 0.124 1.00 0.00 C ATOM 507 CG MET A 38 -1.315 -5.196 -0.755 1.00 0.00 C ATOM 508 SD MET A 38 -0.234 -4.489 -2.013 1.00 0.00 S ATOM 509 CE MET A 38 1.165 -3.987 -1.013 1.00 0.00 C ATOM 0 H MET A 38 -1.951 -8.112 -0.948 1.00 0.00 H new ATOM 0 HA MET A 38 0.730 -7.001 -1.365 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.310 -6.600 0.860 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.189 -5.712 0.677 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.167 -5.673 -1.240 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.711 -4.395 -0.130 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.621 -3.096 -1.446 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.828 -3.767 -0.000 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.899 -4.792 -0.984 1.00 0.00 H new ATOM 519 N CYS A 39 0.234 -9.589 0.323 1.00 0.00 N ATOM 520 CA CYS A 39 0.817 -10.603 1.195 1.00 0.00 C ATOM 521 C CYS A 39 2.311 -10.364 1.384 1.00 0.00 C ATOM 522 O CYS A 39 2.879 -10.699 2.424 1.00 0.00 O ATOM 523 CB CYS A 39 0.580 -11.999 0.617 1.00 0.00 C ATOM 524 SG CYS A 39 0.612 -13.323 1.849 1.00 0.00 S ATOM 0 H CYS A 39 -0.541 -9.921 -0.251 1.00 0.00 H new ATOM 0 HA CYS A 39 0.331 -10.533 2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.385 -12.012 0.110 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.339 -12.202 -0.138 1.00 0.00 H new ATOM 0 HG CYS A 39 0.400 -14.465 1.265 1.00 0.00 H new ATOM 530 N THR A 40 2.946 -9.784 0.369 1.00 0.00 N ATOM 531 CA THR A 40 4.375 -9.503 0.422 1.00 0.00 C ATOM 532 C THR A 40 4.753 -8.822 1.732 1.00 0.00 C ATOM 533 O THR A 40 5.928 -8.763 2.097 1.00 0.00 O ATOM 534 CB THR A 40 4.815 -8.610 -0.753 1.00 0.00 C ATOM 535 OG1 THR A 40 3.781 -7.672 -1.070 1.00 0.00 O ATOM 536 CG2 THR A 40 5.138 -9.450 -1.980 1.00 0.00 C ATOM 0 H THR A 40 2.492 -9.500 -0.499 1.00 0.00 H new ATOM 0 HA THR A 40 4.889 -10.462 0.353 1.00 0.00 H new ATOM 0 HB THR A 40 5.714 -8.071 -0.454 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.713 -7.577 -2.043 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.446 -8.797 -2.797 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.946 -10.143 -1.744 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.253 -10.012 -2.279 1.00 0.00 H new ATOM 544 N LYS A 41 3.751 -8.310 2.438 1.00 0.00 N ATOM 545 CA LYS A 41 3.978 -7.634 3.710 1.00 0.00 C ATOM 546 C LYS A 41 2.826 -7.892 4.676 1.00 0.00 C ATOM 547 O LYS A 41 1.913 -8.663 4.379 1.00 0.00 O ATOM 548 CB LYS A 41 4.145 -6.129 3.489 1.00 0.00 C ATOM 549 CG LYS A 41 5.239 -5.778 2.496 1.00 0.00 C ATOM 550 CD LYS A 41 6.598 -5.695 3.171 1.00 0.00 C ATOM 551 CE LYS A 41 7.686 -5.295 2.185 1.00 0.00 C ATOM 552 NZ LYS A 41 9.049 -5.534 2.736 1.00 0.00 N ATOM 0 H LYS A 41 2.773 -8.350 2.151 1.00 0.00 H new ATOM 0 HA LYS A 41 4.893 -8.034 4.147 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.200 -5.715 3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.366 -5.652 4.444 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.269 -6.528 1.706 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.009 -4.824 2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.558 -4.970 3.984 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.844 -6.659 3.615 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.564 -5.860 1.261 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.577 -4.241 1.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.762 -5.249 2.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.175 -4.976 3.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.163 -6.544 2.954 1.00 0.00 H new ATOM 566 N THR A 42 2.874 -7.242 5.835 1.00 0.00 N ATOM 567 CA THR A 42 1.834 -7.400 6.844 1.00 0.00 C ATOM 568 C THR A 42 0.702 -6.403 6.629 1.00 0.00 C ATOM 569 O THR A 42 0.940 -5.216 6.404 1.00 0.00 O ATOM 570 CB THR A 42 2.400 -7.219 8.266 1.00 0.00 C ATOM 571 OG1 THR A 42 3.249 -6.068 8.312 1.00 0.00 O ATOM 572 CG2 THR A 42 3.181 -8.451 8.698 1.00 0.00 C ATOM 0 H THR A 42 3.623 -6.601 6.098 1.00 0.00 H new ATOM 0 HA THR A 42 1.445 -8.413 6.741 1.00 0.00 H new ATOM 0 HB THR A 42 1.564 -7.080 8.952 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.021 -5.525 9.095 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.571 -8.300 9.705 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.523 -9.320 8.690 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.009 -8.617 8.009 1.00 0.00 H new ATOM 580 N LYS A 43 -0.532 -6.891 6.700 1.00 0.00 N ATOM 581 CA LYS A 43 -1.703 -6.043 6.515 1.00 0.00 C ATOM 582 C LYS A 43 -1.520 -4.702 7.220 1.00 0.00 C ATOM 583 O LYS A 43 -2.044 -3.681 6.775 1.00 0.00 O ATOM 584 CB LYS A 43 -2.955 -6.744 7.046 1.00 0.00 C ATOM 585 CG LYS A 43 -3.232 -6.465 8.513 1.00 0.00 C ATOM 586 CD LYS A 43 -4.547 -7.082 8.959 1.00 0.00 C ATOM 587 CE LYS A 43 -4.350 -8.496 9.484 1.00 0.00 C ATOM 588 NZ LYS A 43 -4.450 -9.510 8.398 1.00 0.00 N ATOM 0 H LYS A 43 -0.747 -7.871 6.885 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.823 -5.859 5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.816 -6.429 6.456 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.847 -7.819 6.903 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.418 -6.862 9.120 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.259 -5.388 8.681 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.995 -6.463 9.736 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.245 -7.098 8.122 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.374 -8.573 9.964 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.098 -8.707 10.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.259 -10.138 8.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.586 -9.029 7.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.576 -10.072 8.366 1.00 0.00 H new ATOM 602 N GLU A 44 -0.773 -4.714 8.319 1.00 0.00 N ATOM 603 CA GLU A 44 -0.522 -3.498 9.084 1.00 0.00 C ATOM 604 C GLU A 44 0.353 -2.529 8.294 1.00 0.00 C ATOM 605 O GLU A 44 0.120 -1.321 8.299 1.00 0.00 O ATOM 606 CB GLU A 44 0.148 -3.837 10.417 1.00 0.00 C ATOM 607 CG GLU A 44 -0.797 -4.456 11.433 1.00 0.00 C ATOM 608 CD GLU A 44 -0.068 -5.042 12.627 1.00 0.00 C ATOM 609 OE1 GLU A 44 0.482 -6.155 12.499 1.00 0.00 O ATOM 610 OE2 GLU A 44 -0.047 -4.385 13.689 1.00 0.00 O ATOM 0 H GLU A 44 -0.331 -5.551 8.699 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.481 -3.018 9.279 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.973 -4.525 10.235 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.578 -2.929 10.839 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.501 -3.698 11.778 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.382 -5.238 10.950 1.00 0.00 H new ATOM 617 N GLU A 45 1.361 -3.070 7.616 1.00 0.00 N ATOM 618 CA GLU A 45 2.272 -2.254 6.822 1.00 0.00 C ATOM 619 C GLU A 45 1.581 -1.733 5.565 1.00 0.00 C ATOM 620 O GLU A 45 1.888 -0.642 5.082 1.00 0.00 O ATOM 621 CB GLU A 45 3.513 -3.062 6.438 1.00 0.00 C ATOM 622 CG GLU A 45 4.530 -3.186 7.561 1.00 0.00 C ATOM 623 CD GLU A 45 5.926 -3.489 7.052 1.00 0.00 C ATOM 624 OE1 GLU A 45 6.063 -4.386 6.194 1.00 0.00 O ATOM 625 OE2 GLU A 45 6.881 -2.829 7.512 1.00 0.00 O ATOM 0 H GLU A 45 1.567 -4.069 7.601 1.00 0.00 H new ATOM 0 HA GLU A 45 2.576 -1.401 7.428 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.204 -4.060 6.127 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.990 -2.593 5.577 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.549 -2.258 8.133 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.217 -3.975 8.244 1.00 0.00 H new ATOM 632 N CYS A 46 0.649 -2.521 5.041 1.00 0.00 N ATOM 633 CA CYS A 46 -0.085 -2.141 3.839 1.00 0.00 C ATOM 634 C CYS A 46 -0.912 -0.882 4.082 1.00 0.00 C ATOM 635 O CYS A 46 -1.192 -0.124 3.154 1.00 0.00 O ATOM 636 CB CYS A 46 -0.995 -3.285 3.389 1.00 0.00 C ATOM 637 SG CYS A 46 -0.140 -4.861 3.159 1.00 0.00 S ATOM 0 H CYS A 46 0.384 -3.426 5.429 1.00 0.00 H new ATOM 0 HA CYS A 46 0.639 -1.932 3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.786 -3.417 4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.477 -3.005 2.452 1.00 0.00 H new ATOM 0 HG CYS A 46 0.457 -5.196 4.264 1.00 0.00 H new ATOM 643 N GLU A 47 -1.301 -0.669 5.335 1.00 0.00 N ATOM 644 CA GLU A 47 -2.099 0.496 5.698 1.00 0.00 C ATOM 645 C GLU A 47 -1.217 1.731 5.858 1.00 0.00 C ATOM 646 O GLU A 47 -1.334 2.695 5.101 1.00 0.00 O ATOM 647 CB GLU A 47 -2.866 0.233 6.995 1.00 0.00 C ATOM 648 CG GLU A 47 -3.327 1.499 7.698 1.00 0.00 C ATOM 649 CD GLU A 47 -3.870 1.230 9.088 1.00 0.00 C ATOM 650 OE1 GLU A 47 -4.403 0.124 9.314 1.00 0.00 O ATOM 651 OE2 GLU A 47 -3.760 2.127 9.951 1.00 0.00 O ATOM 0 H GLU A 47 -1.077 -1.287 6.115 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.812 0.681 4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.735 -0.386 6.774 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.232 -0.338 7.673 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.492 2.196 7.767 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.098 1.983 7.098 1.00 0.00 H new ATOM 658 N LYS A 48 -0.333 1.695 6.850 1.00 0.00 N ATOM 659 CA LYS A 48 0.571 2.809 7.111 1.00 0.00 C ATOM 660 C LYS A 48 1.268 3.256 5.830 1.00 0.00 C ATOM 661 O LYS A 48 1.284 4.442 5.501 1.00 0.00 O ATOM 662 CB LYS A 48 1.612 2.413 8.160 1.00 0.00 C ATOM 663 CG LYS A 48 1.040 2.264 9.559 1.00 0.00 C ATOM 664 CD LYS A 48 2.022 1.576 10.493 1.00 0.00 C ATOM 665 CE LYS A 48 1.967 0.063 10.344 1.00 0.00 C ATOM 666 NZ LYS A 48 3.176 -0.595 10.912 1.00 0.00 N ATOM 0 H LYS A 48 -0.224 0.906 7.487 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.020 3.642 7.491 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.074 1.471 7.863 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.402 3.164 8.178 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.787 3.247 9.956 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.115 1.690 9.515 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.032 1.927 10.283 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.798 1.849 11.524 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.077 -0.319 10.844 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.875 -0.195 9.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.100 -1.625 10.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.024 -0.250 10.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.250 -0.370 11.925 1.00 0.00 H new ATOM 680 N HIS A 49 1.843 2.298 5.110 1.00 0.00 N ATOM 681 CA HIS A 49 2.540 2.593 3.863 1.00 0.00 C ATOM 682 C HIS A 49 1.647 3.390 2.917 1.00 0.00 C ATOM 683 O HIS A 49 2.092 4.352 2.290 1.00 0.00 O ATOM 684 CB HIS A 49 2.992 1.298 3.187 1.00 0.00 C ATOM 685 CG HIS A 49 3.769 1.519 1.927 1.00 0.00 C ATOM 686 ND1 HIS A 49 5.147 1.532 1.885 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.353 1.736 0.657 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.546 1.749 0.644 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.476 1.875 -0.121 1.00 0.00 N ATOM 0 H HIS A 49 1.840 1.311 5.368 1.00 0.00 H new ATOM 0 HA HIS A 49 3.417 3.195 4.100 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.604 0.728 3.886 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.115 0.691 2.962 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.329 1.790 0.319 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.572 1.813 0.312 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.483 2.048 -1.126 1.00 0.00 H new ATOM 698 N TYR A 50 0.387 2.982 2.817 1.00 0.00 N ATOM 699 CA TYR A 50 -0.568 3.656 1.945 1.00 0.00 C ATOM 700 C TYR A 50 -0.813 5.089 2.409 1.00 0.00 C ATOM 701 O TYR A 50 -0.538 6.044 1.684 1.00 0.00 O ATOM 702 CB TYR A 50 -1.889 2.887 1.908 1.00 0.00 C ATOM 703 CG TYR A 50 -2.960 3.560 1.080 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.683 4.634 1.585 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.248 3.123 -0.207 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.663 5.252 0.833 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.225 3.736 -0.967 1.00 0.00 C ATOM 708 CZ TYR A 50 -4.930 4.800 -0.443 1.00 0.00 C ATOM 709 OH TYR A 50 -5.905 5.413 -1.196 1.00 0.00 O ATOM 0 H TYR A 50 0.003 2.188 3.329 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.145 3.686 0.941 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.707 1.889 1.509 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.255 2.761 2.927 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.475 4.992 2.583 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.699 2.290 -0.620 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.217 6.084 1.241 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.436 3.384 -1.966 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.967 4.975 -2.070 1.00 0.00 H new ATOM 719 N MET A 51 -1.333 5.229 3.624 1.00 0.00 N ATOM 720 CA MET A 51 -1.615 6.544 4.188 1.00 0.00 C ATOM 721 C MET A 51 -0.341 7.378 4.284 1.00 0.00 C ATOM 722 O MET A 51 -0.394 8.607 4.345 1.00 0.00 O ATOM 723 CB MET A 51 -2.252 6.404 5.572 1.00 0.00 C ATOM 724 CG MET A 51 -3.564 5.636 5.562 1.00 0.00 C ATOM 725 SD MET A 51 -4.871 6.507 4.677 1.00 0.00 S ATOM 726 CE MET A 51 -5.352 7.727 5.898 1.00 0.00 C ATOM 0 H MET A 51 -1.568 4.448 4.237 1.00 0.00 H new ATOM 0 HA MET A 51 -2.314 7.054 3.525 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.550 5.900 6.237 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.425 7.398 5.986 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.406 4.661 5.102 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.883 5.456 6.589 1.00 0.00 H new ATOM 0 HE1 MET A 51 -6.408 7.604 6.138 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.756 7.593 6.801 1.00 0.00 H new ATOM 0 HE3 MET A 51 -5.185 8.727 5.498 1.00 0.00 H new ATOM 736 N LYS A 52 0.803 6.703 4.296 1.00 0.00 N ATOM 737 CA LYS A 52 2.091 7.382 4.384 1.00 0.00 C ATOM 738 C LYS A 52 2.317 8.278 3.170 1.00 0.00 C ATOM 739 O LYS A 52 2.433 9.497 3.300 1.00 0.00 O ATOM 740 CB LYS A 52 3.224 6.358 4.493 1.00 0.00 C ATOM 741 CG LYS A 52 4.605 6.985 4.563 1.00 0.00 C ATOM 742 CD LYS A 52 5.669 5.953 4.899 1.00 0.00 C ATOM 743 CE LYS A 52 6.838 6.580 5.643 1.00 0.00 C ATOM 744 NZ LYS A 52 7.697 7.396 4.740 1.00 0.00 N ATOM 0 H LYS A 52 0.865 5.686 4.246 1.00 0.00 H new ATOM 0 HA LYS A 52 2.085 8.005 5.278 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.066 5.747 5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.181 5.688 3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.841 7.455 3.608 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.610 7.773 5.316 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.231 5.162 5.508 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.028 5.487 3.981 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.460 7.208 6.450 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.438 5.795 6.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.482 7.806 5.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.078 6.792 3.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.131 8.160 4.320 1.00 0.00 H new