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 -142:sc= -1.41 (180deg=-2.7) USER MOD Set 1.2: A 46 CYS SG : rot 58:sc= -1.44 USER MOD Single : A 12 THR OG1 : rot -98:sc= 1.28 USER MOD Single : A 14 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.17) USER MOD Single : A 17 MET CE :methyl -161:sc= -0.0253 (180deg=-0.28) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 170:sc= -0.812 USER MOD Single : A 30 ASN : amide:sc=-0.00659 X(o=-0.0066,f=-0.0085) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.837 F(o=-1.8!,f=-0.84) 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 2:sc= -0.173 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.724 USER MOD Single : A 43 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.558) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.612 -2.493 -2.984 1.00 0.00 N ATOM 128 CA THR A 12 8.824 -2.721 -4.408 1.00 0.00 C ATOM 129 C THR A 12 7.707 -2.098 -5.237 1.00 0.00 C ATOM 130 O THR A 12 6.601 -1.881 -4.742 1.00 0.00 O ATOM 131 CB THR A 12 8.908 -4.225 -4.730 1.00 0.00 C ATOM 132 OG1 THR A 12 7.728 -4.892 -4.267 1.00 0.00 O ATOM 133 CG2 THR A 12 10.135 -4.849 -4.083 1.00 0.00 C ATOM 0 HA THR A 12 9.772 -2.248 -4.666 1.00 0.00 H new ATOM 0 HB THR A 12 8.989 -4.338 -5.811 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.908 -5.310 -3.399 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.173 -5.911 -4.324 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.033 -4.359 -4.459 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.079 -4.724 -3.002 1.00 0.00 H new ATOM 141 N ALA A 13 8.003 -1.811 -6.501 1.00 0.00 N ATOM 142 CA ALA A 13 7.022 -1.215 -7.399 1.00 0.00 C ATOM 143 C ALA A 13 5.728 -2.023 -7.414 1.00 0.00 C ATOM 144 O ALA A 13 4.635 -1.459 -7.435 1.00 0.00 O ATOM 145 CB ALA A 13 7.593 -1.104 -8.805 1.00 0.00 C ATOM 0 H ALA A 13 8.915 -1.982 -6.926 1.00 0.00 H new ATOM 0 HA ALA A 13 6.791 -0.215 -7.032 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.850 -0.657 -9.465 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.485 -0.478 -8.787 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.854 -2.097 -9.171 1.00 0.00 H new ATOM 151 N GLN A 14 5.862 -3.346 -7.403 1.00 0.00 N ATOM 152 CA GLN A 14 4.703 -4.230 -7.417 1.00 0.00 C ATOM 153 C GLN A 14 3.809 -3.975 -6.208 1.00 0.00 C ATOM 154 O GLN A 14 2.584 -3.959 -6.323 1.00 0.00 O ATOM 155 CB GLN A 14 5.151 -5.693 -7.435 1.00 0.00 C ATOM 156 CG GLN A 14 5.439 -6.223 -8.830 1.00 0.00 C ATOM 157 CD GLN A 14 4.196 -6.297 -9.695 1.00 0.00 C ATOM 158 OE1 GLN A 14 3.263 -7.044 -9.398 1.00 0.00 O ATOM 159 NE2 GLN A 14 4.177 -5.521 -10.772 1.00 0.00 N ATOM 0 H GLN A 14 6.761 -3.828 -7.384 1.00 0.00 H new ATOM 0 HA GLN A 14 4.130 -4.021 -8.320 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.047 -5.798 -6.823 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.377 -6.307 -6.974 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.176 -5.581 -9.313 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.883 -7.216 -8.753 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.972 -4.917 -10.980 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.367 -5.528 -11.392 1.00 0.00 H new ATOM 168 N GLU A 15 4.431 -3.776 -5.050 1.00 0.00 N ATOM 169 CA GLU A 15 3.690 -3.523 -3.820 1.00 0.00 C ATOM 170 C GLU A 15 2.854 -2.252 -3.940 1.00 0.00 C ATOM 171 O GLU A 15 1.696 -2.218 -3.527 1.00 0.00 O ATOM 172 CB GLU A 15 4.651 -3.405 -2.635 1.00 0.00 C ATOM 173 CG GLU A 15 5.193 -4.741 -2.155 1.00 0.00 C ATOM 174 CD GLU A 15 6.499 -4.603 -1.397 1.00 0.00 C ATOM 175 OE1 GLU A 15 6.561 -3.772 -0.467 1.00 0.00 O ATOM 176 OE2 GLU A 15 7.460 -5.326 -1.735 1.00 0.00 O ATOM 0 H GLU A 15 5.445 -3.785 -4.938 1.00 0.00 H new ATOM 0 HA GLU A 15 3.018 -4.364 -3.651 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.486 -2.764 -2.918 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.137 -2.913 -1.809 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.453 -5.219 -1.513 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.343 -5.397 -3.012 1.00 0.00 H new ATOM 183 N GLU A 16 3.453 -1.209 -4.507 1.00 0.00 N ATOM 184 CA GLU A 16 2.764 0.065 -4.680 1.00 0.00 C ATOM 185 C GLU A 16 1.500 -0.109 -5.518 1.00 0.00 C ATOM 186 O GLU A 16 0.393 0.158 -5.052 1.00 0.00 O ATOM 187 CB GLU A 16 3.692 1.086 -5.341 1.00 0.00 C ATOM 188 CG GLU A 16 4.892 1.460 -4.489 1.00 0.00 C ATOM 189 CD GLU A 16 5.595 2.708 -4.985 1.00 0.00 C ATOM 190 OE1 GLU A 16 5.580 2.951 -6.210 1.00 0.00 O ATOM 191 OE2 GLU A 16 6.159 3.444 -4.148 1.00 0.00 O ATOM 0 H GLU A 16 4.412 -1.221 -4.854 1.00 0.00 H new ATOM 0 HA GLU A 16 2.477 0.431 -3.694 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.043 0.683 -6.291 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.123 1.988 -5.568 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.568 1.615 -3.460 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.598 0.630 -4.479 1.00 0.00 H new ATOM 198 N MET A 17 1.676 -0.557 -6.756 1.00 0.00 N ATOM 199 CA MET A 17 0.551 -0.767 -7.660 1.00 0.00 C ATOM 200 C MET A 17 -0.430 -1.781 -7.079 1.00 0.00 C ATOM 201 O MET A 17 -1.644 -1.588 -7.137 1.00 0.00 O ATOM 202 CB MET A 17 1.048 -1.245 -9.026 1.00 0.00 C ATOM 203 CG MET A 17 1.768 -0.168 -9.820 1.00 0.00 C ATOM 204 SD MET A 17 0.639 0.861 -10.778 1.00 0.00 S ATOM 205 CE MET A 17 0.178 -0.271 -12.088 1.00 0.00 C ATOM 0 H MET A 17 2.587 -0.782 -7.157 1.00 0.00 H new ATOM 0 HA MET A 17 0.033 0.184 -7.783 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.721 -2.091 -8.883 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.199 -1.607 -9.606 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.337 0.463 -9.137 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.486 -0.637 -10.493 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.230 0.291 -12.928 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.057 -0.826 -12.416 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.574 -0.968 -11.718 1.00 0.00 H new ATOM 215 N ALA A 18 0.105 -2.862 -6.521 1.00 0.00 N ATOM 216 CA ALA A 18 -0.724 -3.906 -5.929 1.00 0.00 C ATOM 217 C ALA A 18 -1.571 -3.352 -4.789 1.00 0.00 C ATOM 218 O ALA A 18 -2.723 -3.751 -4.608 1.00 0.00 O ATOM 219 CB ALA A 18 0.145 -5.053 -5.435 1.00 0.00 C ATOM 0 H ALA A 18 1.108 -3.038 -6.466 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.398 -4.282 -6.699 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.487 -5.825 -4.996 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.703 -5.473 -6.272 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.842 -4.683 -4.683 1.00 0.00 H new ATOM 225 N LEU A 19 -0.996 -2.433 -4.022 1.00 0.00 N ATOM 226 CA LEU A 19 -1.699 -1.825 -2.898 1.00 0.00 C ATOM 227 C LEU A 19 -2.946 -1.086 -3.371 1.00 0.00 C ATOM 228 O LEU A 19 -4.029 -1.249 -2.807 1.00 0.00 O ATOM 229 CB LEU A 19 -0.773 -0.861 -2.153 1.00 0.00 C ATOM 230 CG LEU A 19 -1.273 -0.364 -0.796 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.826 -1.519 0.025 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.156 0.342 -0.042 1.00 0.00 C ATOM 0 H LEU A 19 -0.044 -2.092 -4.158 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.006 -2.621 -2.220 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.188 -1.353 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.593 0.004 -2.791 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.078 0.351 -0.967 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.177 -1.146 0.987 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.656 -1.981 -0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.042 -2.259 0.187 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.530 0.689 0.921 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.670 -0.351 0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.193 1.195 -0.624 1.00 0.00 H new ATOM 244 N LEU A 20 -2.788 -0.275 -4.411 1.00 0.00 N ATOM 245 CA LEU A 20 -3.903 0.488 -4.963 1.00 0.00 C ATOM 246 C LEU A 20 -4.973 -0.442 -5.526 1.00 0.00 C ATOM 247 O LEU A 20 -6.129 -0.397 -5.108 1.00 0.00 O ATOM 248 CB LEU A 20 -3.406 1.435 -6.057 1.00 0.00 C ATOM 249 CG LEU A 20 -2.461 2.548 -5.603 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.859 3.260 -6.804 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.193 3.537 -4.707 1.00 0.00 C ATOM 0 H LEU A 20 -1.899 -0.128 -4.889 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.345 1.074 -4.157 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.899 0.843 -6.819 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.272 1.893 -6.534 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.651 2.098 -5.029 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.189 4.049 -6.461 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.299 2.546 -7.408 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.656 3.697 -7.405 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.505 4.322 -4.393 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.023 3.980 -5.257 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.576 3.018 -3.828 1.00 0.00 H new ATOM 263 N GLU A 21 -4.578 -1.284 -6.475 1.00 0.00 N ATOM 264 CA GLU A 21 -5.504 -2.225 -7.094 1.00 0.00 C ATOM 265 C GLU A 21 -6.410 -2.865 -6.047 1.00 0.00 C ATOM 266 O GLU A 21 -7.629 -2.915 -6.212 1.00 0.00 O ATOM 267 CB GLU A 21 -4.734 -3.310 -7.850 1.00 0.00 C ATOM 268 CG GLU A 21 -3.938 -2.781 -9.032 1.00 0.00 C ATOM 269 CD GLU A 21 -3.791 -3.804 -10.141 1.00 0.00 C ATOM 270 OE1 GLU A 21 -3.330 -4.928 -9.855 1.00 0.00 O ATOM 271 OE2 GLU A 21 -4.138 -3.479 -11.296 1.00 0.00 O ATOM 0 H GLU A 21 -3.624 -1.334 -6.832 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.126 -1.673 -7.799 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.054 -3.809 -7.159 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.438 -4.063 -8.205 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.428 -1.891 -9.426 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.949 -2.475 -8.691 1.00 0.00 H new ATOM 278 N ALA A 22 -5.805 -3.355 -4.969 1.00 0.00 N ATOM 279 CA ALA A 22 -6.557 -3.990 -3.894 1.00 0.00 C ATOM 280 C ALA A 22 -7.447 -2.982 -3.176 1.00 0.00 C ATOM 281 O ALA A 22 -8.558 -3.308 -2.757 1.00 0.00 O ATOM 282 CB ALA A 22 -5.607 -4.655 -2.908 1.00 0.00 C ATOM 0 H ALA A 22 -4.797 -3.324 -4.818 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.200 -4.752 -4.334 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.182 -5.125 -2.110 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.017 -5.412 -3.425 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.941 -3.905 -2.482 1.00 0.00 H new ATOM 288 N VAL A 23 -6.953 -1.756 -3.037 1.00 0.00 N ATOM 289 CA VAL A 23 -7.704 -0.700 -2.370 1.00 0.00 C ATOM 290 C VAL A 23 -8.909 -0.273 -3.201 1.00 0.00 C ATOM 291 O VAL A 23 -9.911 0.198 -2.664 1.00 0.00 O ATOM 292 CB VAL A 23 -6.820 0.531 -2.097 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.640 1.650 -1.472 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.646 0.157 -1.205 1.00 0.00 C ATOM 0 H VAL A 23 -6.035 -1.470 -3.378 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.048 -1.108 -1.420 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.425 0.890 -3.047 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.998 2.511 -1.286 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.443 1.936 -2.151 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.067 1.306 -0.530 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.032 1.039 -1.023 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.018 -0.228 -0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.045 -0.608 -1.696 1.00 0.00 H new ATOM 304 N MET A 24 -8.803 -0.442 -4.515 1.00 0.00 N ATOM 305 CA MET A 24 -9.886 -0.075 -5.421 1.00 0.00 C ATOM 306 C MET A 24 -10.756 -1.285 -5.746 1.00 0.00 C ATOM 307 O MET A 24 -11.938 -1.144 -6.059 1.00 0.00 O ATOM 308 CB MET A 24 -9.319 0.521 -6.711 1.00 0.00 C ATOM 309 CG MET A 24 -8.253 1.579 -6.475 1.00 0.00 C ATOM 310 SD MET A 24 -8.732 2.779 -5.218 1.00 0.00 S ATOM 311 CE MET A 24 -7.351 3.917 -5.292 1.00 0.00 C ATOM 0 H MET A 24 -7.980 -0.830 -4.976 1.00 0.00 H new ATOM 0 HA MET A 24 -10.505 0.672 -4.925 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.896 -0.281 -7.316 1.00 0.00 H new ATOM 0 HB3 MET A 24 -10.133 0.960 -7.287 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.325 1.093 -6.173 1.00 0.00 H new ATOM 0 HG3 MET A 24 -8.050 2.100 -7.411 1.00 0.00 H new ATOM 0 HE1 MET A 24 -7.501 4.719 -4.569 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.429 3.386 -5.058 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.282 4.340 -6.294 1.00 0.00 H new ATOM 321 N ASP A 25 -10.164 -2.472 -5.668 1.00 0.00 N ATOM 322 CA ASP A 25 -10.887 -3.706 -5.953 1.00 0.00 C ATOM 323 C ASP A 25 -11.711 -4.144 -4.746 1.00 0.00 C ATOM 324 O ASP A 25 -12.840 -4.616 -4.892 1.00 0.00 O ATOM 325 CB ASP A 25 -9.909 -4.814 -6.348 1.00 0.00 C ATOM 326 CG ASP A 25 -9.689 -4.885 -7.846 1.00 0.00 C ATOM 327 OD1 ASP A 25 -10.569 -4.416 -8.598 1.00 0.00 O ATOM 328 OD2 ASP A 25 -8.637 -5.411 -8.268 1.00 0.00 O ATOM 0 H ASP A 25 -9.186 -2.606 -5.410 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.566 -3.517 -6.784 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.954 -4.645 -5.851 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.288 -5.773 -5.994 1.00 0.00 H new ATOM 333 N CYS A 26 -11.140 -3.986 -3.558 1.00 0.00 N ATOM 334 CA CYS A 26 -11.821 -4.368 -2.326 1.00 0.00 C ATOM 335 C CYS A 26 -12.382 -3.141 -1.613 1.00 0.00 C ATOM 336 O CYS A 26 -13.591 -3.022 -1.418 1.00 0.00 O ATOM 337 CB CYS A 26 -10.863 -5.117 -1.399 1.00 0.00 C ATOM 338 SG CYS A 26 -10.166 -6.622 -2.119 1.00 0.00 S ATOM 0 H CYS A 26 -10.207 -3.596 -3.421 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.650 -5.026 -2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.048 -4.449 -1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.391 -5.377 -0.481 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.214 -7.068 -1.354 1.00 0.00 H new ATOM 344 N GLY A 27 -11.494 -2.231 -1.224 1.00 0.00 N ATOM 345 CA GLY A 27 -11.919 -1.027 -0.535 1.00 0.00 C ATOM 346 C GLY A 27 -11.010 -0.670 0.624 1.00 0.00 C ATOM 347 O GLY A 27 -10.046 -1.381 0.908 1.00 0.00 O ATOM 0 H GLY A 27 -10.488 -2.306 -1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.944 -0.198 -1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.936 -1.163 -0.167 1.00 0.00 H new ATOM 351 N PHE A 28 -11.316 0.435 1.295 1.00 0.00 N ATOM 352 CA PHE A 28 -10.517 0.887 2.429 1.00 0.00 C ATOM 353 C PHE A 28 -10.937 0.171 3.709 1.00 0.00 C ATOM 354 O PHE A 28 -12.097 -0.204 3.873 1.00 0.00 O ATOM 355 CB PHE A 28 -10.658 2.400 2.608 1.00 0.00 C ATOM 356 CG PHE A 28 -9.482 3.034 3.296 1.00 0.00 C ATOM 357 CD1 PHE A 28 -8.243 3.078 2.679 1.00 0.00 C ATOM 358 CD2 PHE A 28 -9.617 3.584 4.561 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.159 3.661 3.309 1.00 0.00 C ATOM 360 CE2 PHE A 28 -8.538 4.168 5.195 1.00 0.00 C ATOM 361 CZ PHE A 28 -7.307 4.206 4.570 1.00 0.00 C ATOM 0 H PHE A 28 -12.111 1.034 1.074 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.473 0.648 2.225 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.790 2.863 1.630 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.560 2.607 3.183 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -8.122 2.652 1.694 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -10.576 3.556 5.056 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.198 3.690 2.816 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -8.657 4.595 6.180 1.00 0.00 H new ATOM 0 HZ PHE A 28 -6.462 4.661 5.066 1.00 0.00 H new ATOM 371 N GLY A 29 -9.982 -0.017 4.616 1.00 0.00 N ATOM 372 CA GLY A 29 -10.271 -0.688 5.869 1.00 0.00 C ATOM 373 C GLY A 29 -10.173 -2.197 5.755 1.00 0.00 C ATOM 374 O GLY A 29 -9.979 -2.890 6.753 1.00 0.00 O ATOM 0 H GLY A 29 -9.014 0.284 4.504 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.577 -0.339 6.633 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.273 -0.416 6.200 1.00 0.00 H new ATOM 378 N ASN A 30 -10.309 -2.706 4.536 1.00 0.00 N ATOM 379 CA ASN A 30 -10.237 -4.143 4.295 1.00 0.00 C ATOM 380 C ASN A 30 -8.786 -4.607 4.202 1.00 0.00 C ATOM 381 O ASN A 30 -8.445 -5.447 3.369 1.00 0.00 O ATOM 382 CB ASN A 30 -10.983 -4.504 3.010 1.00 0.00 C ATOM 383 CG ASN A 30 -12.370 -3.894 2.956 1.00 0.00 C ATOM 384 OD1 ASN A 30 -13.126 -3.955 3.926 1.00 0.00 O ATOM 385 ND2 ASN A 30 -12.712 -3.301 1.818 1.00 0.00 N ATOM 0 H ASN A 30 -10.470 -2.146 3.699 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.709 -4.651 5.136 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.406 -4.164 2.150 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.063 -5.588 2.932 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.633 -2.873 1.723 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.054 -3.274 1.039 1.00 0.00 H new ATOM 392 N TRP A 31 -7.938 -4.055 5.061 1.00 0.00 N ATOM 393 CA TRP A 31 -6.524 -4.412 5.076 1.00 0.00 C ATOM 394 C TRP A 31 -6.340 -5.915 4.897 1.00 0.00 C ATOM 395 O TRP A 31 -5.355 -6.363 4.311 1.00 0.00 O ATOM 396 CB TRP A 31 -5.876 -3.959 6.385 1.00 0.00 C ATOM 397 CG TRP A 31 -6.037 -2.493 6.652 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.510 -1.916 7.796 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.728 -1.420 5.757 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.514 -0.548 7.665 1.00 0.00 N ATOM 401 CE2 TRP A 31 -6.038 -0.219 6.424 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.218 -1.357 4.457 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.854 1.029 5.833 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.036 -0.118 3.873 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.353 1.061 4.560 1.00 0.00 C ATOM 0 H TRP A 31 -8.204 -3.358 5.757 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.038 -3.904 4.243 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.311 -4.521 7.211 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.814 -4.202 6.359 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.833 -2.455 8.674 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.822 0.115 8.377 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.971 -2.260 3.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.098 1.939 6.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.642 -0.057 2.869 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.199 2.014 4.075 1.00 0.00 H new ATOM 416 N GLN A 32 -7.295 -6.688 5.405 1.00 0.00 N ATOM 417 CA GLN A 32 -7.236 -8.141 5.301 1.00 0.00 C ATOM 418 C GLN A 32 -7.323 -8.586 3.844 1.00 0.00 C ATOM 419 O GLN A 32 -6.417 -9.243 3.331 1.00 0.00 O ATOM 420 CB GLN A 32 -8.369 -8.778 6.109 1.00 0.00 C ATOM 421 CG GLN A 32 -8.513 -10.274 5.880 1.00 0.00 C ATOM 422 CD GLN A 32 -7.676 -11.095 6.840 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.112 -11.412 7.947 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.465 -11.444 6.421 1.00 0.00 N ATOM 0 H GLN A 32 -8.118 -6.333 5.892 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.280 -8.471 5.707 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.194 -8.596 7.169 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.308 -8.287 5.852 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.561 -10.555 5.986 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.222 -10.511 4.857 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.144 -11.160 5.496 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.856 -11.996 7.025 1.00 0.00 H new ATOM 433 N ASP A 33 -8.417 -8.225 3.184 1.00 0.00 N ATOM 434 CA ASP A 33 -8.622 -8.586 1.786 1.00 0.00 C ATOM 435 C ASP A 33 -7.471 -8.081 0.921 1.00 0.00 C ATOM 436 O ASP A 33 -6.989 -8.788 0.036 1.00 0.00 O ATOM 437 CB ASP A 33 -9.947 -8.016 1.279 1.00 0.00 C ATOM 438 CG ASP A 33 -10.567 -8.872 0.192 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.811 -9.403 -0.649 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.808 -9.011 0.181 1.00 0.00 O ATOM 0 H ASP A 33 -9.177 -7.682 3.595 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.654 -9.673 1.717 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.645 -7.930 2.112 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.783 -7.009 0.895 1.00 0.00 H new ATOM 445 N VAL A 34 -7.036 -6.852 1.182 1.00 0.00 N ATOM 446 CA VAL A 34 -5.943 -6.252 0.427 1.00 0.00 C ATOM 447 C VAL A 34 -4.661 -7.064 0.577 1.00 0.00 C ATOM 448 O VAL A 34 -3.902 -7.226 -0.378 1.00 0.00 O ATOM 449 CB VAL A 34 -5.677 -4.804 0.879 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.557 -4.185 0.058 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.947 -3.973 0.777 1.00 0.00 C ATOM 0 H VAL A 34 -7.424 -6.253 1.911 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.246 -6.248 -0.620 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.363 -4.819 1.923 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.384 -3.162 0.392 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.646 -4.768 0.188 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.838 -4.180 -0.995 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.741 -2.953 1.100 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.293 -3.963 -0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.718 -4.407 1.414 1.00 0.00 H new ATOM 461 N ALA A 35 -4.427 -7.571 1.783 1.00 0.00 N ATOM 462 CA ALA A 35 -3.238 -8.369 2.058 1.00 0.00 C ATOM 463 C ALA A 35 -3.080 -9.489 1.036 1.00 0.00 C ATOM 464 O ALA A 35 -2.003 -10.067 0.896 1.00 0.00 O ATOM 465 CB ALA A 35 -3.301 -8.941 3.466 1.00 0.00 C ATOM 0 H ALA A 35 -5.045 -7.444 2.585 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.367 -7.718 1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.407 -9.535 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.357 -8.126 4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.184 -9.573 3.563 1.00 0.00 H new ATOM 471 N ASN A 36 -4.161 -9.792 0.324 1.00 0.00 N ATOM 472 CA ASN A 36 -4.141 -10.845 -0.685 1.00 0.00 C ATOM 473 C ASN A 36 -2.986 -10.642 -1.661 1.00 0.00 C ATOM 474 O ASN A 36 -2.100 -11.489 -1.771 1.00 0.00 O ATOM 475 CB ASN A 36 -5.468 -10.874 -1.446 1.00 0.00 C ATOM 476 CG ASN A 36 -6.541 -11.652 -0.709 1.00 0.00 C ATOM 477 OD1 ASN A 36 -6.810 -11.259 0.530 1.00 0.00 O flip ATOM 478 ND2 ASN A 36 -7.121 -12.595 -1.248 1.00 0.00 N flip ATOM 0 H ASN A 36 -5.061 -9.324 0.427 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.000 -11.799 -0.177 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.812 -9.853 -1.610 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.311 -11.319 -2.428 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -6.882 -12.862 -2.203 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.841 -13.109 -0.740 1.00 0.00 H new ATOM 485 N GLN A 37 -3.004 -9.515 -2.365 1.00 0.00 N ATOM 486 CA GLN A 37 -1.958 -9.202 -3.331 1.00 0.00 C ATOM 487 C GLN A 37 -0.775 -8.522 -2.651 1.00 0.00 C ATOM 488 O GLN A 37 0.321 -8.461 -3.207 1.00 0.00 O ATOM 489 CB GLN A 37 -2.510 -8.303 -4.439 1.00 0.00 C ATOM 490 CG GLN A 37 -3.590 -8.966 -5.279 1.00 0.00 C ATOM 491 CD GLN A 37 -3.930 -8.172 -6.525 1.00 0.00 C ATOM 492 OE1 GLN A 37 -3.257 -8.286 -7.550 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.979 -7.362 -6.443 1.00 0.00 N ATOM 0 H GLN A 37 -3.731 -8.804 -2.285 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.612 -10.138 -3.770 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.915 -7.396 -3.991 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.691 -7.998 -5.090 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.259 -9.964 -5.568 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.489 -9.090 -4.676 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.508 -7.299 -5.573 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.256 -6.803 -7.250 1.00 0.00 H new ATOM 502 N MET A 38 -1.004 -8.013 -1.445 1.00 0.00 N ATOM 503 CA MET A 38 0.045 -7.338 -0.689 1.00 0.00 C ATOM 504 C MET A 38 0.748 -8.311 0.252 1.00 0.00 C ATOM 505 O MET A 38 1.692 -7.940 0.951 1.00 0.00 O ATOM 506 CB MET A 38 -0.542 -6.172 0.109 1.00 0.00 C ATOM 507 CG MET A 38 -1.231 -5.130 -0.757 1.00 0.00 C ATOM 508 SD MET A 38 -0.122 -4.392 -1.972 1.00 0.00 S ATOM 509 CE MET A 38 1.167 -3.750 -0.907 1.00 0.00 C ATOM 0 H MET A 38 -1.906 -8.055 -0.970 1.00 0.00 H new ATOM 0 HA MET A 38 0.778 -6.951 -1.397 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.257 -6.562 0.833 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.256 -5.692 0.676 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.073 -5.591 -1.273 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.639 -4.346 -0.119 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.512 -2.790 -1.291 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.774 -3.618 0.101 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.001 -4.451 -0.882 1.00 0.00 H new ATOM 519 N CYS A 39 0.282 -9.555 0.266 1.00 0.00 N ATOM 520 CA CYS A 39 0.866 -10.580 1.124 1.00 0.00 C ATOM 521 C CYS A 39 2.362 -10.349 1.306 1.00 0.00 C ATOM 522 O CYS A 39 2.935 -10.697 2.340 1.00 0.00 O ATOM 523 CB CYS A 39 0.621 -11.969 0.532 1.00 0.00 C ATOM 524 SG CYS A 39 0.632 -13.304 1.752 1.00 0.00 S ATOM 0 H CYS A 39 -0.498 -9.878 -0.307 1.00 0.00 H new ATOM 0 HA CYS A 39 0.386 -10.519 2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.340 -11.969 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.384 -12.172 -0.219 1.00 0.00 H new ATOM 0 HG CYS A 39 0.414 -14.439 1.156 1.00 0.00 H new ATOM 530 N THR A 40 2.993 -9.760 0.295 1.00 0.00 N ATOM 531 CA THR A 40 4.423 -9.484 0.342 1.00 0.00 C ATOM 532 C THR A 40 4.812 -8.819 1.657 1.00 0.00 C ATOM 533 O THR A 40 5.988 -8.768 2.016 1.00 0.00 O ATOM 534 CB THR A 40 4.860 -8.580 -0.826 1.00 0.00 C ATOM 535 OG1 THR A 40 3.969 -7.465 -0.943 1.00 0.00 O ATOM 536 CG2 THR A 40 4.881 -9.358 -2.134 1.00 0.00 C ATOM 0 H THR A 40 2.535 -9.465 -0.567 1.00 0.00 H new ATOM 0 HA THR A 40 4.932 -10.444 0.259 1.00 0.00 H new ATOM 0 HB THR A 40 5.868 -8.219 -0.620 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.298 -7.506 -0.230 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.193 -8.699 -2.944 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.582 -10.189 -2.052 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.884 -9.744 -2.344 1.00 0.00 H new ATOM 544 N LYS A 41 3.816 -8.309 2.374 1.00 0.00 N ATOM 545 CA LYS A 41 4.052 -7.648 3.652 1.00 0.00 C ATOM 546 C LYS A 41 2.897 -7.898 4.616 1.00 0.00 C ATOM 547 O LYS A 41 1.973 -8.653 4.312 1.00 0.00 O ATOM 548 CB LYS A 41 4.240 -6.143 3.444 1.00 0.00 C ATOM 549 CG LYS A 41 5.303 -5.800 2.414 1.00 0.00 C ATOM 550 CD LYS A 41 6.695 -5.817 3.022 1.00 0.00 C ATOM 551 CE LYS A 41 7.720 -5.199 2.084 1.00 0.00 C ATOM 552 NZ LYS A 41 9.085 -5.750 2.313 1.00 0.00 N ATOM 0 H LYS A 41 2.837 -8.341 2.091 1.00 0.00 H new ATOM 0 HA LYS A 41 4.961 -8.065 4.086 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.291 -5.706 3.134 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.506 -5.683 4.396 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.256 -6.512 1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.100 -4.814 1.995 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.688 -5.271 3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.981 -6.844 3.250 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.423 -5.381 1.051 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.736 -4.118 2.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.755 -5.304 1.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.379 -5.554 3.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.076 -6.778 2.154 1.00 0.00 H new ATOM 566 N THR A 42 2.954 -7.258 5.779 1.00 0.00 N ATOM 567 CA THR A 42 1.912 -7.410 6.788 1.00 0.00 C ATOM 568 C THR A 42 0.794 -6.394 6.581 1.00 0.00 C ATOM 569 O THR A 42 1.050 -5.209 6.369 1.00 0.00 O ATOM 570 CB THR A 42 2.480 -7.250 8.210 1.00 0.00 C ATOM 571 OG1 THR A 42 3.072 -5.955 8.359 1.00 0.00 O ATOM 572 CG2 THR A 42 3.517 -8.324 8.503 1.00 0.00 C ATOM 0 H THR A 42 3.711 -6.629 6.046 1.00 0.00 H new ATOM 0 HA THR A 42 1.509 -8.417 6.677 1.00 0.00 H new ATOM 0 HB THR A 42 1.659 -7.357 8.919 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.429 -5.861 9.267 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.904 -8.190 9.513 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.056 -9.308 8.418 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.335 -8.244 7.788 1.00 0.00 H new ATOM 580 N LYS A 43 -0.446 -6.866 6.647 1.00 0.00 N ATOM 581 CA LYS A 43 -1.605 -5.999 6.469 1.00 0.00 C ATOM 582 C LYS A 43 -1.390 -4.655 7.159 1.00 0.00 C ATOM 583 O LYS A 43 -1.883 -3.626 6.699 1.00 0.00 O ATOM 584 CB LYS A 43 -2.862 -6.673 7.023 1.00 0.00 C ATOM 585 CG LYS A 43 -3.021 -6.524 8.526 1.00 0.00 C ATOM 586 CD LYS A 43 -4.397 -6.970 8.989 1.00 0.00 C ATOM 587 CE LYS A 43 -4.364 -7.487 10.419 1.00 0.00 C ATOM 588 NZ LYS A 43 -3.749 -6.502 11.351 1.00 0.00 N ATOM 0 H LYS A 43 -0.674 -7.844 6.823 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.735 -5.823 5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.738 -6.251 6.530 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.836 -7.733 6.772 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.257 -7.113 9.034 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.861 -5.483 8.808 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.094 -6.135 8.919 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.769 -7.752 8.327 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.379 -7.713 10.747 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.802 -8.420 10.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.155 -6.622 12.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.721 -6.657 11.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.940 -5.537 11.012 1.00 0.00 H new ATOM 602 N GLU A 44 -0.650 -4.674 8.264 1.00 0.00 N ATOM 603 CA GLU A 44 -0.370 -3.457 9.016 1.00 0.00 C ATOM 604 C GLU A 44 0.494 -2.499 8.199 1.00 0.00 C ATOM 605 O GLU A 44 0.253 -1.293 8.181 1.00 0.00 O ATOM 606 CB GLU A 44 0.329 -3.794 10.334 1.00 0.00 C ATOM 607 CG GLU A 44 -0.583 -4.450 11.356 1.00 0.00 C ATOM 608 CD GLU A 44 -1.480 -3.452 12.063 1.00 0.00 C ATOM 609 OE1 GLU A 44 -2.287 -2.791 11.377 1.00 0.00 O ATOM 610 OE2 GLU A 44 -1.375 -3.332 13.302 1.00 0.00 O ATOM 0 H GLU A 44 -0.234 -5.518 8.657 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.320 -2.968 9.232 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.169 -4.458 10.130 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.741 -2.880 10.761 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.200 -5.199 10.859 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.023 -4.975 12.094 1.00 0.00 H new ATOM 617 N GLU A 45 1.500 -3.048 7.526 1.00 0.00 N ATOM 618 CA GLU A 45 2.401 -2.243 6.710 1.00 0.00 C ATOM 619 C GLU A 45 1.681 -1.703 5.477 1.00 0.00 C ATOM 620 O GLU A 45 1.954 -0.591 5.023 1.00 0.00 O ATOM 621 CB GLU A 45 3.616 -3.070 6.283 1.00 0.00 C ATOM 622 CG GLU A 45 4.646 -3.250 7.385 1.00 0.00 C ATOM 623 CD GLU A 45 6.050 -3.443 6.846 1.00 0.00 C ATOM 624 OE1 GLU A 45 6.669 -2.442 6.429 1.00 0.00 O ATOM 625 OE2 GLU A 45 6.529 -4.597 6.840 1.00 0.00 O ATOM 0 H GLU A 45 1.711 -4.046 7.530 1.00 0.00 H new ATOM 0 HA GLU A 45 2.739 -1.399 7.312 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.278 -4.051 5.949 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.091 -2.588 5.428 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.629 -2.378 8.039 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.373 -4.111 7.995 1.00 0.00 H new ATOM 632 N CYS A 46 0.763 -2.499 4.940 1.00 0.00 N ATOM 633 CA CYS A 46 0.005 -2.103 3.758 1.00 0.00 C ATOM 634 C CYS A 46 -0.845 -0.870 4.046 1.00 0.00 C ATOM 635 O CYS A 46 -1.121 -0.072 3.151 1.00 0.00 O ATOM 636 CB CYS A 46 -0.887 -3.254 3.290 1.00 0.00 C ATOM 637 SG CYS A 46 -0.018 -4.827 3.091 1.00 0.00 S ATOM 0 H CYS A 46 0.526 -3.422 5.304 1.00 0.00 H new ATOM 0 HA CYS A 46 0.714 -1.857 2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.697 -3.387 4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.345 -2.981 2.339 1.00 0.00 H new ATOM 0 HG CYS A 46 0.544 -5.158 4.216 1.00 0.00 H new ATOM 643 N GLU A 47 -1.258 -0.722 5.301 1.00 0.00 N ATOM 644 CA GLU A 47 -2.080 0.413 5.705 1.00 0.00 C ATOM 645 C GLU A 47 -1.226 1.664 5.890 1.00 0.00 C ATOM 646 O GLU A 47 -1.364 2.639 5.151 1.00 0.00 O ATOM 647 CB GLU A 47 -2.825 0.095 7.003 1.00 0.00 C ATOM 648 CG GLU A 47 -3.303 1.330 7.749 1.00 0.00 C ATOM 649 CD GLU A 47 -3.832 1.007 9.133 1.00 0.00 C ATOM 650 OE1 GLU A 47 -4.667 0.086 9.249 1.00 0.00 O ATOM 651 OE2 GLU A 47 -3.411 1.676 10.100 1.00 0.00 O ATOM 0 H GLU A 47 -1.037 -1.373 6.055 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.806 0.603 4.915 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.684 -0.536 6.774 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.170 -0.483 7.656 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.480 2.039 7.835 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.086 1.819 7.170 1.00 0.00 H new ATOM 658 N LYS A 48 -0.343 1.629 6.882 1.00 0.00 N ATOM 659 CA LYS A 48 0.535 2.758 7.166 1.00 0.00 C ATOM 660 C LYS A 48 1.200 3.265 5.890 1.00 0.00 C ATOM 661 O LYS A 48 1.007 4.414 5.491 1.00 0.00 O ATOM 662 CB LYS A 48 1.604 2.357 8.185 1.00 0.00 C ATOM 663 CG LYS A 48 1.076 2.235 9.604 1.00 0.00 C ATOM 664 CD LYS A 48 1.860 1.209 10.405 1.00 0.00 C ATOM 665 CE LYS A 48 3.173 1.785 10.914 1.00 0.00 C ATOM 666 NZ LYS A 48 2.992 2.535 12.188 1.00 0.00 N ATOM 0 H LYS A 48 -0.216 0.830 7.503 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.072 3.561 7.583 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.040 1.404 7.885 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.406 3.095 8.167 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.133 3.205 10.099 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.024 1.951 9.578 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.260 0.868 11.248 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.061 0.336 9.783 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.889 0.978 11.066 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.596 2.448 10.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.909 2.912 12.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.328 3.321 12.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.612 1.896 12.916 1.00 0.00 H new ATOM 680 N HIS A 49 1.982 2.400 5.252 1.00 0.00 N ATOM 681 CA HIS A 49 2.673 2.759 4.019 1.00 0.00 C ATOM 682 C HIS A 49 1.738 3.498 3.067 1.00 0.00 C ATOM 683 O HIS A 49 2.123 4.491 2.448 1.00 0.00 O ATOM 684 CB HIS A 49 3.230 1.509 3.338 1.00 0.00 C ATOM 685 CG HIS A 49 4.108 1.807 2.162 1.00 0.00 C ATOM 686 ND1 HIS A 49 5.434 2.165 2.285 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.844 1.798 0.835 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.947 2.365 1.084 1.00 0.00 C ATOM 689 NE2 HIS A 49 5.002 2.148 0.186 1.00 0.00 N ATOM 0 H HIS A 49 2.153 1.446 5.569 1.00 0.00 H new ATOM 0 HA HIS A 49 3.499 3.422 4.275 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.798 0.931 4.067 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.400 0.883 3.011 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.898 1.560 0.372 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.965 2.656 0.872 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.115 2.228 -0.825 1.00 0.00 H new ATOM 698 N TYR A 50 0.509 3.007 2.954 1.00 0.00 N ATOM 699 CA TYR A 50 -0.481 3.619 2.075 1.00 0.00 C ATOM 700 C TYR A 50 -0.816 5.035 2.534 1.00 0.00 C ATOM 701 O TYR A 50 -0.655 5.997 1.783 1.00 0.00 O ATOM 702 CB TYR A 50 -1.752 2.770 2.035 1.00 0.00 C ATOM 703 CG TYR A 50 -2.917 3.454 1.355 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.638 4.449 2.004 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.296 3.106 0.065 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.703 5.077 1.387 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.359 3.729 -0.560 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.059 4.714 0.105 1.00 0.00 C ATOM 709 OH TYR A 50 -6.119 5.336 -0.514 1.00 0.00 O ATOM 0 H TYR A 50 0.174 2.187 3.460 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.056 3.672 1.073 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.538 1.835 1.517 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.038 2.511 3.054 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.361 4.736 3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.750 2.335 -0.459 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.254 5.848 1.906 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.640 3.446 -1.564 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.237 4.964 -1.413 1.00 0.00 H new ATOM 719 N MET A 51 -1.283 5.154 3.772 1.00 0.00 N ATOM 720 CA MET A 51 -1.640 6.452 4.333 1.00 0.00 C ATOM 721 C MET A 51 -0.400 7.320 4.525 1.00 0.00 C ATOM 722 O MET A 51 -0.500 8.488 4.901 1.00 0.00 O ATOM 723 CB MET A 51 -2.363 6.273 5.669 1.00 0.00 C ATOM 724 CG MET A 51 -3.737 5.636 5.536 1.00 0.00 C ATOM 725 SD MET A 51 -4.850 6.100 6.876 1.00 0.00 S ATOM 726 CE MET A 51 -5.573 7.599 6.213 1.00 0.00 C ATOM 0 H MET A 51 -1.423 4.368 4.406 1.00 0.00 H new ATOM 0 HA MET A 51 -2.308 6.952 3.631 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.748 5.658 6.326 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.468 7.246 6.149 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.179 5.930 4.584 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.630 4.551 5.517 1.00 0.00 H new ATOM 0 HE1 MET A 51 -6.286 8.007 6.930 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.787 8.331 6.027 1.00 0.00 H new ATOM 0 HE3 MET A 51 -6.087 7.373 5.279 1.00 0.00 H new ATOM 736 N LYS A 52 0.768 6.742 4.265 1.00 0.00 N ATOM 737 CA LYS A 52 2.027 7.462 4.408 1.00 0.00 C ATOM 738 C LYS A 52 2.281 8.359 3.200 1.00 0.00 C ATOM 739 O LYS A 52 2.562 9.549 3.347 1.00 0.00 O ATOM 740 CB LYS A 52 3.186 6.477 4.577 1.00 0.00 C ATOM 741 CG LYS A 52 4.330 7.021 5.415 1.00 0.00 C ATOM 742 CD LYS A 52 5.292 7.845 4.577 1.00 0.00 C ATOM 743 CE LYS A 52 6.405 6.985 3.998 1.00 0.00 C ATOM 744 NZ LYS A 52 7.456 6.683 5.009 1.00 0.00 N ATOM 0 H LYS A 52 0.868 5.776 3.954 1.00 0.00 H new ATOM 0 HA LYS A 52 1.959 8.089 5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.811 5.564 5.039 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.566 6.204 3.593 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.931 7.635 6.222 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.867 6.194 5.880 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.747 8.330 3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.724 8.636 5.190 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.985 6.052 3.621 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.855 7.498 3.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.196 6.095 4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.875 7.572 5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.032 6.171 5.809 1.00 0.00 H new