USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 309 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.83 X(o=-0.83,f=-0.84) USER MOD Single : A 17 GLN : amide:sc= -0.895 K(o=-0.9,f=-0.14) USER MOD Single : A 20 HIS : no HD1:sc= -0.946 K(o=-0.95,f=-2.1!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.156 USER MOD Single : A 24 MET CE :methyl 158:sc= -0.212 (180deg=-0.831) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -1.02 K(o=-1,f=-0.048) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N GLY A 10 -16.090 12.977 -0.551 1.00 0.00 N ATOM 130 CA GLY A 10 -14.942 13.035 0.335 1.00 0.00 C ATOM 131 C GLY A 10 -13.885 11.996 0.005 1.00 0.00 C ATOM 132 O GLY A 10 -12.798 12.008 0.583 1.00 0.00 O ATOM 0 HA2 GLY A 10 -14.497 14.028 0.279 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.276 12.892 1.363 1.00 0.00 H new ATOM 136 N LEU A 11 -14.197 11.094 -0.924 1.00 0.00 N ATOM 137 CA LEU A 11 -13.259 10.047 -1.317 1.00 0.00 C ATOM 138 C LEU A 11 -11.945 10.644 -1.813 1.00 0.00 C ATOM 139 O LEU A 11 -10.878 10.062 -1.622 1.00 0.00 O ATOM 140 CB LEU A 11 -13.870 9.168 -2.408 1.00 0.00 C ATOM 141 CG LEU A 11 -15.169 8.463 -2.024 1.00 0.00 C ATOM 142 CD1 LEU A 11 -15.641 7.562 -3.155 1.00 0.00 C ATOM 143 CD2 LEU A 11 -14.983 7.665 -0.743 1.00 0.00 C ATOM 0 H LEU A 11 -15.090 11.068 -1.417 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.052 9.437 -0.438 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.056 9.785 -3.287 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.138 8.414 -2.697 1.00 0.00 H new ATOM 0 HG LEU A 11 -15.934 9.219 -1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -16.568 7.068 -2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -15.815 8.161 -4.049 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.879 6.811 -3.364 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -15.919 7.169 -0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -14.204 6.917 -0.890 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -14.693 8.336 0.065 1.00 0.00 H new ATOM 155 N THR A 12 -12.034 11.805 -2.453 1.00 0.00 N ATOM 156 CA THR A 12 -10.857 12.484 -2.985 1.00 0.00 C ATOM 157 C THR A 12 -9.994 13.033 -1.861 1.00 0.00 C ATOM 158 O THR A 12 -8.790 12.784 -1.797 1.00 0.00 O ATOM 159 CB THR A 12 -11.288 13.614 -3.910 1.00 0.00 C ATOM 160 OG1 THR A 12 -10.171 14.189 -4.563 1.00 0.00 O ATOM 161 CG2 THR A 12 -12.034 14.728 -3.210 1.00 0.00 C ATOM 0 H THR A 12 -12.912 12.297 -2.617 1.00 0.00 H new ATOM 0 HA THR A 12 -10.266 11.761 -3.548 1.00 0.00 H new ATOM 0 HB THR A 12 -11.966 13.145 -4.623 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.473 14.911 -5.153 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.307 15.495 -3.935 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.936 14.327 -2.748 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.397 15.166 -2.442 1.00 0.00 H new ATOM 169 N ASP A 13 -10.625 13.771 -0.970 1.00 0.00 N ATOM 170 CA ASP A 13 -9.931 14.345 0.170 1.00 0.00 C ATOM 171 C ASP A 13 -9.423 13.228 1.062 1.00 0.00 C ATOM 172 O ASP A 13 -8.314 13.283 1.591 1.00 0.00 O ATOM 173 CB ASP A 13 -10.868 15.262 0.960 1.00 0.00 C ATOM 174 CG ASP A 13 -10.177 15.914 2.142 1.00 0.00 C ATOM 175 OD1 ASP A 13 -9.187 16.643 1.923 1.00 0.00 O ATOM 176 OD2 ASP A 13 -10.626 15.696 3.287 1.00 0.00 O ATOM 0 H ASP A 13 -11.621 13.989 -1.012 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.089 14.939 -0.186 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -11.258 16.036 0.298 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -11.722 14.686 1.315 1.00 0.00 H new ATOM 181 N GLU A 14 -10.261 12.212 1.214 1.00 0.00 N ATOM 182 CA GLU A 14 -9.934 11.059 2.034 1.00 0.00 C ATOM 183 C GLU A 14 -8.806 10.242 1.425 1.00 0.00 C ATOM 184 O GLU A 14 -7.896 9.802 2.126 1.00 0.00 O ATOM 185 CB GLU A 14 -11.171 10.180 2.231 1.00 0.00 C ATOM 186 CG GLU A 14 -10.920 8.960 3.099 1.00 0.00 C ATOM 187 CD GLU A 14 -10.451 9.323 4.494 1.00 0.00 C ATOM 188 OE1 GLU A 14 -11.198 10.025 5.208 1.00 0.00 O ATOM 189 OE2 GLU A 14 -9.336 8.907 4.873 1.00 0.00 O ATOM 0 H GLU A 14 -11.180 12.166 0.775 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.596 11.427 3.003 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.963 10.778 2.681 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.533 9.853 1.256 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.836 8.374 3.169 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -10.172 8.327 2.622 1.00 0.00 H new ATOM 196 N GLN A 15 -8.876 10.035 0.121 1.00 0.00 N ATOM 197 CA GLN A 15 -7.851 9.253 -0.572 1.00 0.00 C ATOM 198 C GLN A 15 -6.500 9.957 -0.529 1.00 0.00 C ATOM 199 O GLN A 15 -5.480 9.347 -0.209 1.00 0.00 O ATOM 200 CB GLN A 15 -8.254 8.963 -2.022 1.00 0.00 C ATOM 201 CG GLN A 15 -8.323 10.195 -2.902 1.00 0.00 C ATOM 202 CD GLN A 15 -8.736 9.871 -4.325 1.00 0.00 C ATOM 203 OE1 GLN A 15 -9.820 9.341 -4.564 1.00 0.00 O ATOM 204 NE2 GLN A 15 -7.868 10.190 -5.279 1.00 0.00 N ATOM 0 H GLN A 15 -9.621 10.390 -0.479 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.760 8.302 -0.048 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.540 8.261 -2.453 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.227 8.471 -2.026 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.032 10.904 -2.474 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.349 10.685 -2.912 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.980 10.629 -5.035 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.090 9.996 -6.256 1.00 0.00 H new ATOM 213 N ALA A 16 -6.501 11.243 -0.857 1.00 0.00 N ATOM 214 CA ALA A 16 -5.275 12.033 -0.859 1.00 0.00 C ATOM 215 C ALA A 16 -4.634 12.064 0.518 1.00 0.00 C ATOM 216 O ALA A 16 -3.460 11.735 0.682 1.00 0.00 O ATOM 217 CB ALA A 16 -5.558 13.446 -1.345 1.00 0.00 C ATOM 0 H ALA A 16 -7.337 11.762 -1.125 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.572 11.559 -1.543 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.634 14.024 -1.341 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.959 13.409 -2.358 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.285 13.919 -0.685 1.00 0.00 H new ATOM 223 N GLN A 17 -5.418 12.471 1.496 1.00 0.00 N ATOM 224 CA GLN A 17 -4.952 12.564 2.873 1.00 0.00 C ATOM 225 C GLN A 17 -4.548 11.196 3.418 1.00 0.00 C ATOM 226 O GLN A 17 -3.516 11.059 4.074 1.00 0.00 O ATOM 227 CB GLN A 17 -6.041 13.177 3.756 1.00 0.00 C ATOM 228 CG GLN A 17 -5.634 13.330 5.213 1.00 0.00 C ATOM 229 CD GLN A 17 -4.424 14.226 5.390 1.00 0.00 C ATOM 230 OE1 GLN A 17 -4.436 15.391 4.993 1.00 0.00 O ATOM 231 NE2 GLN A 17 -3.372 13.685 5.993 1.00 0.00 N ATOM 0 H GLN A 17 -6.391 12.746 1.364 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.071 13.206 2.886 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.310 14.156 3.359 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.934 12.554 3.701 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.471 13.740 5.779 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.418 12.347 5.631 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.407 12.715 6.306 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.529 14.240 6.143 1.00 0.00 H new ATOM 240 N GLU A 18 -5.375 10.189 3.153 1.00 0.00 N ATOM 241 CA GLU A 18 -5.111 8.836 3.625 1.00 0.00 C ATOM 242 C GLU A 18 -3.846 8.259 2.994 1.00 0.00 C ATOM 243 O GLU A 18 -2.969 7.753 3.694 1.00 0.00 O ATOM 244 CB GLU A 18 -6.304 7.928 3.319 1.00 0.00 C ATOM 245 CG GLU A 18 -6.124 6.500 3.809 1.00 0.00 C ATOM 246 CD GLU A 18 -5.939 6.418 5.311 1.00 0.00 C ATOM 247 OE1 GLU A 18 -6.852 6.850 6.047 1.00 0.00 O ATOM 248 OE2 GLU A 18 -4.882 5.921 5.753 1.00 0.00 O ATOM 0 H GLU A 18 -6.235 10.286 2.613 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.959 8.885 4.703 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.198 8.350 3.777 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.473 7.915 2.242 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.993 5.909 3.521 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.259 6.057 3.315 1.00 0.00 H new ATOM 255 N LEU A 19 -3.766 8.329 1.669 1.00 0.00 N ATOM 256 CA LEU A 19 -2.615 7.801 0.941 1.00 0.00 C ATOM 257 C LEU A 19 -1.363 8.635 1.195 1.00 0.00 C ATOM 258 O LEU A 19 -0.279 8.095 1.416 1.00 0.00 O ATOM 259 CB LEU A 19 -2.912 7.755 -0.559 1.00 0.00 C ATOM 260 CG LEU A 19 -4.075 6.846 -0.961 1.00 0.00 C ATOM 261 CD1 LEU A 19 -4.289 6.889 -2.466 1.00 0.00 C ATOM 262 CD2 LEU A 19 -3.817 5.420 -0.500 1.00 0.00 C ATOM 0 H LEU A 19 -4.484 8.746 1.077 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.429 6.790 1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.126 8.767 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.015 7.424 -1.082 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.981 7.208 -0.475 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.120 6.237 -2.734 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.516 7.910 -2.772 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.385 6.551 -2.972 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.653 4.786 -0.794 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.901 5.049 -0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.711 5.402 0.585 1.00 0.00 H new ATOM 274 N HIS A 20 -1.512 9.951 1.155 1.00 0.00 N ATOM 275 CA HIS A 20 -0.386 10.850 1.377 1.00 0.00 C ATOM 276 C HIS A 20 0.215 10.646 2.764 1.00 0.00 C ATOM 277 O HIS A 20 1.421 10.443 2.908 1.00 0.00 O ATOM 278 CB HIS A 20 -0.829 12.305 1.206 1.00 0.00 C ATOM 279 CG HIS A 20 0.280 13.297 1.376 1.00 0.00 C ATOM 280 ND1 HIS A 20 0.978 13.455 2.555 1.00 0.00 N ATOM 281 CD2 HIS A 20 0.816 14.184 0.503 1.00 0.00 C ATOM 282 CE1 HIS A 20 1.892 14.397 2.401 1.00 0.00 C ATOM 283 NE2 HIS A 20 1.815 14.854 1.166 1.00 0.00 N ATOM 0 H HIS A 20 -2.399 10.420 0.971 1.00 0.00 H new ATOM 0 HA HIS A 20 0.380 10.620 0.637 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.266 12.428 0.215 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.614 12.524 1.930 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.514 14.336 -0.523 1.00 0.00 H new ATOM 0 HE1 HIS A 20 2.584 14.735 3.158 1.00 0.00 H new ATOM 0 HE2 HIS A 20 2.402 15.587 0.768 1.00 0.00 H new ATOM 292 N SER A 21 -0.637 10.713 3.779 1.00 0.00 N ATOM 293 CA SER A 21 -0.199 10.551 5.162 1.00 0.00 C ATOM 294 C SER A 21 0.406 9.172 5.414 1.00 0.00 C ATOM 295 O SER A 21 1.432 9.056 6.081 1.00 0.00 O ATOM 296 CB SER A 21 -1.368 10.786 6.117 1.00 0.00 C ATOM 297 OG SER A 21 -0.967 10.626 7.466 1.00 0.00 O ATOM 0 H SER A 21 -1.638 10.879 3.671 1.00 0.00 H new ATOM 0 HA SER A 21 0.578 11.293 5.345 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.765 11.790 5.970 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.173 10.088 5.889 1.00 0.00 H new ATOM 0 HG SER A 21 -1.734 10.783 8.056 1.00 0.00 H new ATOM 303 N VAL A 22 -0.231 8.128 4.891 1.00 0.00 N ATOM 304 CA VAL A 22 0.265 6.770 5.085 1.00 0.00 C ATOM 305 C VAL A 22 1.569 6.547 4.337 1.00 0.00 C ATOM 306 O VAL A 22 2.477 5.892 4.848 1.00 0.00 O ATOM 307 CB VAL A 22 -0.766 5.708 4.653 1.00 0.00 C ATOM 308 CG1 VAL A 22 -2.048 5.850 5.459 1.00 0.00 C ATOM 309 CG2 VAL A 22 -1.054 5.807 3.164 1.00 0.00 C ATOM 0 H VAL A 22 -1.083 8.195 4.335 1.00 0.00 H new ATOM 0 HA VAL A 22 0.443 6.657 6.154 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.343 4.723 4.850 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.764 5.092 5.140 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.828 5.719 6.518 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.472 6.841 5.297 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.784 5.048 2.883 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.452 6.795 2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.132 5.649 2.604 1.00 0.00 H new ATOM 319 N TYR A 23 1.675 7.101 3.133 1.00 0.00 N ATOM 320 CA TYR A 23 2.896 6.951 2.359 1.00 0.00 C ATOM 321 C TYR A 23 4.061 7.581 3.107 1.00 0.00 C ATOM 322 O TYR A 23 5.116 6.968 3.259 1.00 0.00 O ATOM 323 CB TYR A 23 2.745 7.596 0.976 1.00 0.00 C ATOM 324 CG TYR A 23 1.750 6.902 0.066 1.00 0.00 C ATOM 325 CD1 TYR A 23 1.109 5.729 0.453 1.00 0.00 C ATOM 326 CD2 TYR A 23 1.454 7.424 -1.188 1.00 0.00 C ATOM 327 CE1 TYR A 23 0.205 5.100 -0.381 1.00 0.00 C ATOM 328 CE2 TYR A 23 0.551 6.800 -2.027 1.00 0.00 C ATOM 329 CZ TYR A 23 -0.071 5.639 -1.620 1.00 0.00 C ATOM 330 OH TYR A 23 -0.970 5.015 -2.453 1.00 0.00 O ATOM 0 H TYR A 23 0.942 7.648 2.681 1.00 0.00 H new ATOM 0 HA TYR A 23 3.092 5.888 2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.439 8.634 1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.719 7.609 0.486 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.322 5.303 1.422 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.938 8.333 -1.512 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.283 4.190 -0.064 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.333 7.220 -2.998 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.051 5.524 -3.287 1.00 0.00 H new ATOM 340 N MET A 24 3.858 8.801 3.598 1.00 0.00 N ATOM 341 CA MET A 24 4.892 9.490 4.359 1.00 0.00 C ATOM 342 C MET A 24 5.068 8.853 5.724 1.00 0.00 C ATOM 343 O MET A 24 6.185 8.560 6.149 1.00 0.00 O ATOM 344 CB MET A 24 4.571 10.980 4.496 1.00 0.00 C ATOM 345 CG MET A 24 5.623 11.760 5.268 1.00 0.00 C ATOM 346 SD MET A 24 5.221 13.513 5.410 1.00 0.00 S ATOM 347 CE MET A 24 3.654 13.431 6.274 1.00 0.00 C ATOM 0 H MET A 24 2.993 9.328 3.483 1.00 0.00 H new ATOM 0 HA MET A 24 5.831 9.396 3.813 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.466 11.414 3.501 1.00 0.00 H new ATOM 0 HB3 MET A 24 3.609 11.092 4.995 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.727 11.333 6.265 1.00 0.00 H new ATOM 0 HG3 MET A 24 6.588 11.651 4.772 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.465 14.380 6.775 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.855 13.232 5.560 1.00 0.00 H new ATOM 0 HE3 MET A 24 3.688 12.631 7.014 1.00 0.00 H new ATOM 357 N SER A 25 3.951 8.621 6.393 1.00 0.00 N ATOM 358 CA SER A 25 3.963 7.992 7.702 1.00 0.00 C ATOM 359 C SER A 25 4.671 6.652 7.610 1.00 0.00 C ATOM 360 O SER A 25 5.352 6.224 8.542 1.00 0.00 O ATOM 361 CB SER A 25 2.537 7.801 8.222 1.00 0.00 C ATOM 362 OG SER A 25 2.538 7.183 9.498 1.00 0.00 O ATOM 0 H SER A 25 3.021 8.860 6.049 1.00 0.00 H new ATOM 0 HA SER A 25 4.496 8.637 8.401 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.036 8.767 8.283 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.969 7.191 7.519 1.00 0.00 H new ATOM 0 HG SER A 25 1.615 7.073 9.809 1.00 0.00 H new ATOM 368 N GLY A 26 4.493 5.992 6.471 1.00 0.00 N ATOM 369 CA GLY A 26 5.113 4.696 6.263 1.00 0.00 C ATOM 370 C GLY A 26 5.775 4.568 4.906 1.00 0.00 C ATOM 371 O GLY A 26 5.469 3.650 4.145 1.00 0.00 O ATOM 0 H GLY A 26 3.932 6.330 5.689 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.857 4.526 7.042 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.358 3.917 6.368 1.00 0.00 H new ATOM 375 N LEU A 27 6.685 5.486 4.600 1.00 0.00 N ATOM 376 CA LEU A 27 7.390 5.463 3.323 1.00 0.00 C ATOM 377 C LEU A 27 8.328 4.264 3.246 1.00 0.00 C ATOM 378 O LEU A 27 8.527 3.686 2.177 1.00 0.00 O ATOM 379 CB LEU A 27 8.179 6.759 3.125 1.00 0.00 C ATOM 380 CG LEU A 27 8.974 6.843 1.821 1.00 0.00 C ATOM 381 CD1 LEU A 27 8.047 6.756 0.617 1.00 0.00 C ATOM 382 CD2 LEU A 27 9.790 8.127 1.778 1.00 0.00 C ATOM 0 H LEU A 27 6.952 6.254 5.217 1.00 0.00 H new ATOM 0 HA LEU A 27 6.649 5.376 2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.484 7.598 3.163 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.869 6.877 3.961 1.00 0.00 H new ATOM 0 HG LEU A 27 9.660 5.997 1.783 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.634 6.818 -0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.509 5.808 0.640 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.333 7.579 0.647 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.350 8.171 0.844 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.121 8.985 1.841 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.484 8.145 2.618 1.00 0.00 H new ATOM 394 N TRP A 28 8.900 3.894 4.386 1.00 0.00 N ATOM 395 CA TRP A 28 9.815 2.760 4.446 1.00 0.00 C ATOM 396 C TRP A 28 9.055 1.433 4.427 1.00 0.00 C ATOM 397 O TRP A 28 9.664 0.364 4.399 1.00 0.00 O ATOM 398 CB TRP A 28 10.691 2.840 5.701 1.00 0.00 C ATOM 399 CG TRP A 28 9.929 2.680 6.985 1.00 0.00 C ATOM 400 CD1 TRP A 28 8.996 3.531 7.504 1.00 0.00 C ATOM 401 CD2 TRP A 28 10.038 1.593 7.911 1.00 0.00 C ATOM 402 NE1 TRP A 28 8.520 3.041 8.696 1.00 0.00 N ATOM 403 CE2 TRP A 28 9.143 1.852 8.967 1.00 0.00 C ATOM 404 CE3 TRP A 28 10.805 0.424 7.950 1.00 0.00 C ATOM 405 CZ2 TRP A 28 8.996 0.986 10.048 1.00 0.00 C ATOM 406 CZ3 TRP A 28 10.658 -0.434 9.024 1.00 0.00 C ATOM 407 CH2 TRP A 28 9.759 -0.149 10.059 1.00 0.00 C ATOM 0 H TRP A 28 8.747 4.361 5.280 1.00 0.00 H new ATOM 0 HA TRP A 28 10.453 2.804 3.563 1.00 0.00 H new ATOM 0 HB2 TRP A 28 11.458 2.068 5.647 1.00 0.00 H new ATOM 0 HB3 TRP A 28 11.206 3.801 5.712 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.678 4.455 7.044 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.817 3.490 9.283 1.00 0.00 H new ATOM 0 HE3 TRP A 28 11.500 0.196 7.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.304 1.203 10.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 11.246 -1.339 9.065 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.666 -0.840 10.884 1.00 0.00 H new ATOM 418 N LEU A 29 7.724 1.504 4.442 1.00 0.00 N ATOM 419 CA LEU A 29 6.899 0.300 4.426 1.00 0.00 C ATOM 420 C LEU A 29 7.036 -0.436 3.098 1.00 0.00 C ATOM 421 O LEU A 29 7.201 -1.655 3.068 1.00 0.00 O ATOM 422 CB LEU A 29 5.431 0.654 4.676 1.00 0.00 C ATOM 423 CG LEU A 29 5.141 1.308 6.028 1.00 0.00 C ATOM 424 CD1 LEU A 29 3.652 1.574 6.183 1.00 0.00 C ATOM 425 CD2 LEU A 29 5.649 0.430 7.162 1.00 0.00 C ATOM 0 H LEU A 29 7.198 2.378 4.465 1.00 0.00 H new ATOM 0 HA LEU A 29 7.247 -0.356 5.224 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.096 1.326 3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.835 -0.255 4.595 1.00 0.00 H new ATOM 0 HG LEU A 29 5.665 2.263 6.070 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.464 2.039 7.151 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.317 2.241 5.389 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.106 0.633 6.121 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.435 0.909 8.117 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.151 -0.539 7.123 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.725 0.290 7.060 1.00 0.00 H new ATOM 437 N PHE A 30 6.966 0.312 2.003 1.00 0.00 N ATOM 438 CA PHE A 30 7.084 -0.267 0.670 1.00 0.00 C ATOM 439 C PHE A 30 8.423 -0.984 0.515 1.00 0.00 C ATOM 440 O PHE A 30 8.509 -2.036 -0.116 1.00 0.00 O ATOM 441 CB PHE A 30 6.948 0.827 -0.395 1.00 0.00 C ATOM 442 CG PHE A 30 6.881 0.313 -1.811 1.00 0.00 C ATOM 443 CD1 PHE A 30 6.749 -1.043 -2.080 1.00 0.00 C ATOM 444 CD2 PHE A 30 6.945 1.197 -2.877 1.00 0.00 C ATOM 445 CE1 PHE A 30 6.684 -1.503 -3.382 1.00 0.00 C ATOM 446 CE2 PHE A 30 6.881 0.741 -4.180 1.00 0.00 C ATOM 447 CZ PHE A 30 6.752 -0.610 -4.433 1.00 0.00 C ATOM 0 H PHE A 30 6.828 1.323 2.012 1.00 0.00 H new ATOM 0 HA PHE A 30 6.282 -0.994 0.536 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.049 1.408 -0.189 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.794 1.509 -0.308 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.697 -1.747 -1.262 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.046 2.255 -2.687 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.580 -2.560 -3.577 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.932 1.442 -5.000 1.00 0.00 H new ATOM 0 HZ PHE A 30 6.704 -0.968 -5.451 1.00 0.00 H new ATOM 457 N SER A 31 9.464 -0.401 1.095 1.00 0.00 N ATOM 458 CA SER A 31 10.803 -0.974 1.027 1.00 0.00 C ATOM 459 C SER A 31 10.839 -2.367 1.651 1.00 0.00 C ATOM 460 O SER A 31 11.474 -3.278 1.119 1.00 0.00 O ATOM 461 CB SER A 31 11.807 -0.060 1.733 1.00 0.00 C ATOM 462 OG SER A 31 13.116 -0.603 1.679 1.00 0.00 O ATOM 0 H SER A 31 9.407 0.472 1.620 1.00 0.00 H new ATOM 0 HA SER A 31 11.077 -1.063 -0.024 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.799 0.925 1.266 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.510 0.078 2.773 1.00 0.00 H new ATOM 0 HG SER A 31 13.739 -0.000 2.135 1.00 0.00 H new ATOM 468 N ALA A 32 10.143 -2.530 2.772 1.00 0.00 N ATOM 469 CA ALA A 32 10.084 -3.820 3.453 1.00 0.00 C ATOM 470 C ALA A 32 9.300 -4.794 2.601 1.00 0.00 C ATOM 471 O ALA A 32 9.648 -5.965 2.461 1.00 0.00 O ATOM 472 CB ALA A 32 9.450 -3.674 4.828 1.00 0.00 C ATOM 0 H ALA A 32 9.613 -1.787 3.228 1.00 0.00 H new ATOM 0 HA ALA A 32 11.096 -4.200 3.595 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.416 -4.647 5.318 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.042 -2.985 5.430 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.437 -3.285 4.722 1.00 0.00 H new ATOM 478 N VAL A 33 8.238 -4.263 2.024 1.00 0.00 N ATOM 479 CA VAL A 33 7.358 -5.007 1.151 1.00 0.00 C ATOM 480 C VAL A 33 8.114 -5.533 -0.069 1.00 0.00 C ATOM 481 O VAL A 33 7.977 -6.697 -0.449 1.00 0.00 O ATOM 482 CB VAL A 33 6.210 -4.082 0.709 1.00 0.00 C ATOM 483 CG1 VAL A 33 5.495 -4.623 -0.523 1.00 0.00 C ATOM 484 CG2 VAL A 33 5.226 -3.886 1.851 1.00 0.00 C ATOM 0 H VAL A 33 7.961 -3.290 2.152 1.00 0.00 H new ATOM 0 HA VAL A 33 6.959 -5.868 1.688 1.00 0.00 H new ATOM 0 HB VAL A 33 6.642 -3.118 0.441 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.691 -3.943 -0.805 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.204 -4.708 -1.347 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.078 -5.605 -0.300 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.418 -3.230 1.527 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.814 -4.851 2.146 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.740 -3.436 2.701 1.00 0.00 H new ATOM 494 N ALA A 34 8.906 -4.660 -0.682 1.00 0.00 N ATOM 495 CA ALA A 34 9.684 -5.021 -1.861 1.00 0.00 C ATOM 496 C ALA A 34 10.765 -6.047 -1.534 1.00 0.00 C ATOM 497 O ALA A 34 10.934 -7.032 -2.252 1.00 0.00 O ATOM 498 CB ALA A 34 10.307 -3.778 -2.479 1.00 0.00 C ATOM 0 H ALA A 34 9.026 -3.693 -0.380 1.00 0.00 H new ATOM 0 HA ALA A 34 9.003 -5.478 -2.579 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.886 -4.060 -3.359 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.520 -3.083 -2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.963 -3.300 -1.752 1.00 0.00 H new ATOM 504 N ILE A 35 11.506 -5.806 -0.455 1.00 0.00 N ATOM 505 CA ILE A 35 12.579 -6.708 -0.053 1.00 0.00 C ATOM 506 C ILE A 35 12.040 -8.072 0.354 1.00 0.00 C ATOM 507 O ILE A 35 12.516 -9.103 -0.117 1.00 0.00 O ATOM 508 CB ILE A 35 13.406 -6.121 1.110 1.00 0.00 C ATOM 509 CG1 ILE A 35 14.601 -7.022 1.427 1.00 0.00 C ATOM 510 CG2 ILE A 35 12.546 -5.919 2.348 1.00 0.00 C ATOM 511 CD1 ILE A 35 15.469 -6.504 2.554 1.00 0.00 C ATOM 0 H ILE A 35 11.383 -4.997 0.154 1.00 0.00 H new ATOM 0 HA ILE A 35 13.225 -6.828 -0.923 1.00 0.00 H new ATOM 0 HB ILE A 35 13.779 -5.146 0.798 1.00 0.00 H new ATOM 0 HG12 ILE A 35 14.237 -8.016 1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 35 15.211 -7.131 0.530 1.00 0.00 H new ATOM 0 HG21 ILE A 35 13.156 -5.504 3.151 1.00 0.00 H new ATOM 0 HG22 ILE A 35 11.733 -5.231 2.118 1.00 0.00 H new ATOM 0 HG23 ILE A 35 12.133 -6.877 2.664 1.00 0.00 H new ATOM 0 HD11 ILE A 35 16.296 -7.194 2.723 1.00 0.00 H new ATOM 0 HD12 ILE A 35 15.863 -5.523 2.288 1.00 0.00 H new ATOM 0 HD13 ILE A 35 14.874 -6.422 3.463 1.00 0.00 H new ATOM 523 N VAL A 36 11.045 -8.071 1.228 1.00 0.00 N ATOM 524 CA VAL A 36 10.447 -9.317 1.697 1.00 0.00 C ATOM 525 C VAL A 36 9.901 -10.135 0.529 1.00 0.00 C ATOM 526 O VAL A 36 10.163 -11.334 0.421 1.00 0.00 O ATOM 527 CB VAL A 36 9.317 -9.065 2.720 1.00 0.00 C ATOM 528 CG1 VAL A 36 8.179 -8.278 2.090 1.00 0.00 C ATOM 529 CG2 VAL A 36 8.812 -10.379 3.293 1.00 0.00 C ATOM 0 H VAL A 36 10.634 -7.227 1.627 1.00 0.00 H new ATOM 0 HA VAL A 36 11.240 -9.878 2.192 1.00 0.00 H new ATOM 0 HB VAL A 36 9.725 -8.470 3.537 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.396 -8.114 2.831 1.00 0.00 H new ATOM 0 HG12 VAL A 36 8.553 -7.317 1.738 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.771 -8.839 1.249 1.00 0.00 H new ATOM 0 HG21 VAL A 36 8.017 -10.181 4.011 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.426 -11.003 2.487 1.00 0.00 H new ATOM 0 HG23 VAL A 36 9.631 -10.897 3.792 1.00 0.00 H new ATOM 539 N ALA A 37 9.150 -9.478 -0.350 1.00 0.00 N ATOM 540 CA ALA A 37 8.583 -10.147 -1.514 1.00 0.00 C ATOM 541 C ALA A 37 9.686 -10.719 -2.394 1.00 0.00 C ATOM 542 O ALA A 37 9.582 -11.840 -2.892 1.00 0.00 O ATOM 543 CB ALA A 37 7.713 -9.183 -2.308 1.00 0.00 C ATOM 0 H ALA A 37 8.921 -8.487 -0.278 1.00 0.00 H new ATOM 0 HA ALA A 37 7.960 -10.971 -1.168 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.297 -9.698 -3.174 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.902 -8.821 -1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.317 -8.339 -2.643 1.00 0.00 H new ATOM 549 N HIS A 38 10.749 -9.940 -2.574 1.00 0.00 N ATOM 550 CA HIS A 38 11.882 -10.367 -3.386 1.00 0.00 C ATOM 551 C HIS A 38 12.490 -11.646 -2.823 1.00 0.00 C ATOM 552 O HIS A 38 12.770 -12.591 -3.559 1.00 0.00 O ATOM 553 CB HIS A 38 12.940 -9.262 -3.441 1.00 0.00 C ATOM 554 CG HIS A 38 14.106 -9.588 -4.323 1.00 0.00 C ATOM 555 ND1 HIS A 38 15.194 -8.753 -4.469 1.00 0.00 N ATOM 556 CD2 HIS A 38 14.349 -10.662 -5.112 1.00 0.00 C ATOM 557 CE1 HIS A 38 16.055 -9.299 -5.310 1.00 0.00 C ATOM 558 NE2 HIS A 38 15.567 -10.457 -5.713 1.00 0.00 N ATOM 0 H HIS A 38 10.848 -9.010 -2.168 1.00 0.00 H new ATOM 0 HA HIS A 38 11.527 -10.566 -4.397 1.00 0.00 H new ATOM 0 HB2 HIS A 38 12.474 -8.342 -3.795 1.00 0.00 H new ATOM 0 HB3 HIS A 38 13.302 -9.068 -2.432 1.00 0.00 H new ATOM 0 HD2 HIS A 38 13.705 -11.519 -5.244 1.00 0.00 H new ATOM 0 HE1 HIS A 38 16.998 -8.870 -5.616 1.00 0.00 H new ATOM 0 HE2 HIS A 38 16.021 -11.096 -6.365 1.00 0.00 H new ATOM 567 N LEU A 39 12.684 -11.671 -1.507 1.00 0.00 N ATOM 568 CA LEU A 39 13.253 -12.837 -0.842 1.00 0.00 C ATOM 569 C LEU A 39 12.390 -14.069 -1.082 1.00 0.00 C ATOM 570 O LEU A 39 12.893 -15.126 -1.466 1.00 0.00 O ATOM 571 CB LEU A 39 13.390 -12.584 0.661 1.00 0.00 C ATOM 572 CG LEU A 39 14.339 -11.449 1.044 1.00 0.00 C ATOM 573 CD1 LEU A 39 14.388 -11.282 2.555 1.00 0.00 C ATOM 574 CD2 LEU A 39 15.731 -11.711 0.490 1.00 0.00 C ATOM 0 H LEU A 39 12.456 -10.898 -0.882 1.00 0.00 H new ATOM 0 HA LEU A 39 14.243 -13.015 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 39 12.403 -12.364 1.068 1.00 0.00 H new ATOM 0 HB3 LEU A 39 13.735 -13.501 1.138 1.00 0.00 H new ATOM 0 HG LEU A 39 13.964 -10.523 0.609 1.00 0.00 H new ATOM 0 HD11 LEU A 39 15.069 -10.470 2.809 1.00 0.00 H new ATOM 0 HD12 LEU A 39 13.390 -11.050 2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 39 14.740 -12.207 3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 39 16.395 -10.893 0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 39 16.115 -12.646 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 39 15.683 -11.781 -0.597 1.00 0.00 H new ATOM 586 N ALA A 40 11.085 -13.929 -0.862 1.00 0.00 N ATOM 587 CA ALA A 40 10.163 -15.041 -1.061 1.00 0.00 C ATOM 588 C ALA A 40 10.267 -15.575 -2.484 1.00 0.00 C ATOM 589 O ALA A 40 10.399 -16.783 -2.702 1.00 0.00 O ATOM 590 CB ALA A 40 8.737 -14.606 -0.760 1.00 0.00 C ATOM 0 H ALA A 40 10.646 -13.063 -0.548 1.00 0.00 H new ATOM 0 HA ALA A 40 10.435 -15.842 -0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.060 -15.447 -0.913 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.670 -14.270 0.275 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.458 -13.789 -1.426 1.00 0.00 H new ATOM 596 N VAL A 41 10.231 -14.668 -3.454 1.00 0.00 N ATOM 597 CA VAL A 41 10.344 -15.056 -4.849 1.00 0.00 C ATOM 598 C VAL A 41 11.706 -15.676 -5.107 1.00 0.00 C ATOM 599 O VAL A 41 11.827 -16.653 -5.843 1.00 0.00 O ATOM 600 CB VAL A 41 10.133 -13.858 -5.797 1.00 0.00 C ATOM 601 CG1 VAL A 41 10.200 -14.304 -7.250 1.00 0.00 C ATOM 602 CG2 VAL A 41 8.807 -13.173 -5.504 1.00 0.00 C ATOM 0 H VAL A 41 10.125 -13.666 -3.298 1.00 0.00 H new ATOM 0 HA VAL A 41 9.560 -15.786 -5.051 1.00 0.00 H new ATOM 0 HB VAL A 41 10.934 -13.139 -5.626 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.049 -13.444 -7.902 1.00 0.00 H new ATOM 0 HG12 VAL A 41 11.177 -14.744 -7.451 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.423 -15.044 -7.440 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.675 -12.330 -6.182 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.992 -13.883 -5.645 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.802 -12.814 -4.475 1.00 0.00 H new ATOM 612 N TYR A 42 12.726 -15.114 -4.472 1.00 0.00 N ATOM 613 CA TYR A 42 14.080 -15.626 -4.607 1.00 0.00 C ATOM 614 C TYR A 42 14.126 -17.082 -4.154 1.00 0.00 C ATOM 615 O TYR A 42 14.923 -17.877 -4.651 1.00 0.00 O ATOM 616 CB TYR A 42 15.052 -14.784 -3.774 1.00 0.00 C ATOM 617 CG TYR A 42 16.516 -15.121 -3.990 1.00 0.00 C ATOM 618 CD1 TYR A 42 16.921 -15.979 -5.008 1.00 0.00 C ATOM 619 CD2 TYR A 42 17.495 -14.569 -3.173 1.00 0.00 C ATOM 620 CE1 TYR A 42 18.257 -16.277 -5.202 1.00 0.00 C ATOM 621 CE2 TYR A 42 18.832 -14.862 -3.361 1.00 0.00 C ATOM 622 CZ TYR A 42 19.207 -15.717 -4.375 1.00 0.00 C ATOM 623 OH TYR A 42 20.539 -16.012 -4.565 1.00 0.00 O ATOM 0 H TYR A 42 12.640 -14.304 -3.859 1.00 0.00 H new ATOM 0 HA TYR A 42 14.379 -15.567 -5.653 1.00 0.00 H new ATOM 0 HB2 TYR A 42 14.895 -13.731 -4.009 1.00 0.00 H new ATOM 0 HB3 TYR A 42 14.814 -14.914 -2.718 1.00 0.00 H new ATOM 0 HD1 TYR A 42 16.179 -16.420 -5.658 1.00 0.00 H new ATOM 0 HD2 TYR A 42 17.206 -13.899 -2.377 1.00 0.00 H new ATOM 0 HE1 TYR A 42 18.555 -16.945 -5.997 1.00 0.00 H new ATOM 0 HE2 TYR A 42 19.580 -14.423 -2.717 1.00 0.00 H new ATOM 0 HH TYR A 42 21.078 -15.535 -3.899 1.00 0.00 H new ATOM 633 N ILE A 43 13.255 -17.420 -3.205 1.00 0.00 N ATOM 634 CA ILE A 43 13.184 -18.781 -2.682 1.00 0.00 C ATOM 635 C ILE A 43 12.452 -19.704 -3.651 1.00 0.00 C ATOM 636 O ILE A 43 12.846 -20.853 -3.843 1.00 0.00 O ATOM 637 CB ILE A 43 12.485 -18.825 -1.305 1.00 0.00 C ATOM 638 CG1 ILE A 43 13.291 -18.033 -0.274 1.00 0.00 C ATOM 639 CG2 ILE A 43 12.300 -20.264 -0.839 1.00 0.00 C ATOM 640 CD1 ILE A 43 14.686 -18.576 -0.053 1.00 0.00 C ATOM 0 H ILE A 43 12.590 -16.771 -2.784 1.00 0.00 H new ATOM 0 HA ILE A 43 14.210 -19.128 -2.563 1.00 0.00 H new ATOM 0 HB ILE A 43 11.501 -18.368 -1.407 1.00 0.00 H new ATOM 0 HG12 ILE A 43 13.361 -16.995 -0.599 1.00 0.00 H new ATOM 0 HG13 ILE A 43 12.754 -18.035 0.675 1.00 0.00 H new ATOM 0 HG21 ILE A 43 11.806 -20.271 0.133 1.00 0.00 H new ATOM 0 HG22 ILE A 43 11.688 -20.805 -1.561 1.00 0.00 H new ATOM 0 HG23 ILE A 43 13.273 -20.747 -0.755 1.00 0.00 H new ATOM 0 HD11 ILE A 43 15.200 -17.966 0.690 1.00 0.00 H new ATOM 0 HD12 ILE A 43 14.624 -19.605 0.302 1.00 0.00 H new ATOM 0 HD13 ILE A 43 15.240 -18.548 -0.991 1.00 0.00 H new ATOM 652 N TRP A 44 11.381 -19.199 -4.253 1.00 0.00 N ATOM 653 CA TRP A 44 10.593 -19.989 -5.196 1.00 0.00 C ATOM 654 C TRP A 44 11.105 -19.844 -6.631 1.00 0.00 C ATOM 655 O TRP A 44 10.601 -20.500 -7.542 1.00 0.00 O ATOM 656 CB TRP A 44 9.121 -19.577 -5.129 1.00 0.00 C ATOM 657 CG TRP A 44 8.504 -19.790 -3.781 1.00 0.00 C ATOM 658 CD1 TRP A 44 8.410 -20.969 -3.100 1.00 0.00 C ATOM 659 CD2 TRP A 44 7.891 -18.797 -2.950 1.00 0.00 C ATOM 660 NE1 TRP A 44 7.778 -20.770 -1.896 1.00 0.00 N ATOM 661 CE2 TRP A 44 7.450 -19.444 -1.781 1.00 0.00 C ATOM 662 CE3 TRP A 44 7.674 -17.422 -3.082 1.00 0.00 C ATOM 663 CZ2 TRP A 44 6.804 -18.764 -0.751 1.00 0.00 C ATOM 664 CZ3 TRP A 44 7.033 -16.749 -2.059 1.00 0.00 C ATOM 665 CH2 TRP A 44 6.605 -17.420 -0.907 1.00 0.00 C ATOM 0 H TRP A 44 11.038 -18.250 -4.107 1.00 0.00 H new ATOM 0 HA TRP A 44 10.695 -21.036 -4.909 1.00 0.00 H new ATOM 0 HB2 TRP A 44 9.034 -18.524 -5.398 1.00 0.00 H new ATOM 0 HB3 TRP A 44 8.559 -20.144 -5.871 1.00 0.00 H new ATOM 0 HD1 TRP A 44 8.779 -21.920 -3.456 1.00 0.00 H new ATOM 0 HE1 TRP A 44 7.585 -21.491 -1.201 1.00 0.00 H new ATOM 0 HE3 TRP A 44 8.001 -16.896 -3.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 6.472 -19.279 0.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 6.859 -15.687 -2.150 1.00 0.00 H new ATOM 0 HH2 TRP A 44 6.108 -16.865 -0.126 1.00 0.00 H new ATOM 676 N ARG A 45 12.094 -18.977 -6.833 1.00 0.00 N ATOM 677 CA ARG A 45 12.650 -18.749 -8.164 1.00 0.00 C ATOM 678 C ARG A 45 13.366 -19.992 -8.695 1.00 0.00 C ATOM 679 O ARG A 45 13.148 -20.391 -9.840 1.00 0.00 O ATOM 680 CB ARG A 45 13.602 -17.544 -8.138 1.00 0.00 C ATOM 681 CG ARG A 45 14.069 -17.079 -9.513 1.00 0.00 C ATOM 682 CD ARG A 45 15.137 -17.990 -10.102 1.00 0.00 C ATOM 683 NE ARG A 45 16.282 -18.144 -9.207 1.00 0.00 N ATOM 684 CZ ARG A 45 17.343 -18.898 -9.483 1.00 0.00 C ATOM 685 NH1 ARG A 45 17.408 -19.572 -10.626 1.00 0.00 N ATOM 686 NH2 ARG A 45 18.343 -18.980 -8.616 1.00 0.00 N ATOM 0 H ARG A 45 12.526 -18.422 -6.094 1.00 0.00 H new ATOM 0 HA ARG A 45 11.824 -18.534 -8.842 1.00 0.00 H new ATOM 0 HB2 ARG A 45 13.104 -16.714 -7.637 1.00 0.00 H new ATOM 0 HB3 ARG A 45 14.476 -17.800 -7.539 1.00 0.00 H new ATOM 0 HG2 ARG A 45 13.215 -17.040 -10.190 1.00 0.00 H new ATOM 0 HG3 ARG A 45 14.462 -16.065 -9.437 1.00 0.00 H new ATOM 0 HD2 ARG A 45 14.704 -18.969 -10.308 1.00 0.00 H new ATOM 0 HD3 ARG A 45 15.475 -17.583 -11.055 1.00 0.00 H new ATOM 0 HE ARG A 45 16.267 -17.644 -8.318 1.00 0.00 H new ATOM 0 HH11 ARG A 45 16.642 -19.513 -11.297 1.00 0.00 H new ATOM 0 HH12 ARG A 45 18.224 -20.148 -10.832 1.00 0.00 H new ATOM 0 HH21 ARG A 45 18.299 -18.465 -7.737 1.00 0.00 H new ATOM 0 HH22 ARG A 45 19.156 -19.558 -8.828 1.00 0.00 H new ATOM 700 N PRO A 46 14.233 -20.626 -7.884 1.00 0.00 N ATOM 701 CA PRO A 46 14.971 -21.811 -8.300 1.00 0.00 C ATOM 702 C PRO A 46 14.231 -23.115 -8.014 1.00 0.00 C ATOM 703 O PRO A 46 14.631 -24.180 -8.486 1.00 0.00 O ATOM 704 CB PRO A 46 16.252 -21.722 -7.472 1.00 0.00 C ATOM 705 CG PRO A 46 15.900 -20.925 -6.252 1.00 0.00 C ATOM 706 CD PRO A 46 14.573 -20.242 -6.507 1.00 0.00 C ATOM 0 HA PRO A 46 15.133 -21.830 -9.378 1.00 0.00 H new ATOM 0 HB2 PRO A 46 16.610 -22.715 -7.200 1.00 0.00 H new ATOM 0 HB3 PRO A 46 17.049 -21.239 -8.037 1.00 0.00 H new ATOM 0 HG2 PRO A 46 15.833 -21.574 -5.379 1.00 0.00 H new ATOM 0 HG3 PRO A 46 16.674 -20.187 -6.042 1.00 0.00 H new ATOM 0 HD2 PRO A 46 13.812 -20.573 -5.801 1.00 0.00 H new ATOM 0 HD3 PRO A 46 14.655 -19.160 -6.403 1.00 0.00 H new ATOM 714 N TRP A 47 13.152 -23.031 -7.247 1.00 0.00 N ATOM 715 CA TRP A 47 12.362 -24.212 -6.911 1.00 0.00 C ATOM 716 C TRP A 47 11.204 -24.386 -7.877 1.00 0.00 C ATOM 717 O TRP A 47 10.894 -25.496 -8.310 1.00 0.00 O ATOM 718 CB TRP A 47 11.831 -24.104 -5.484 1.00 0.00 C ATOM 719 CG TRP A 47 12.910 -24.124 -4.445 1.00 0.00 C ATOM 720 CD1 TRP A 47 13.956 -23.256 -4.335 1.00 0.00 C ATOM 721 CD2 TRP A 47 13.049 -25.060 -3.370 1.00 0.00 C ATOM 722 NE1 TRP A 47 14.738 -23.593 -3.258 1.00 0.00 N ATOM 723 CE2 TRP A 47 14.202 -24.698 -2.649 1.00 0.00 C ATOM 724 CE3 TRP A 47 12.310 -26.169 -2.947 1.00 0.00 C ATOM 725 CZ2 TRP A 47 14.633 -25.405 -1.529 1.00 0.00 C ATOM 726 CZ3 TRP A 47 12.739 -26.870 -1.835 1.00 0.00 C ATOM 727 CH2 TRP A 47 13.890 -26.485 -1.137 1.00 0.00 C ATOM 0 H TRP A 47 12.803 -22.161 -6.846 1.00 0.00 H new ATOM 0 HA TRP A 47 13.011 -25.084 -6.989 1.00 0.00 H new ATOM 0 HB2 TRP A 47 11.259 -23.181 -5.386 1.00 0.00 H new ATOM 0 HB3 TRP A 47 11.142 -24.927 -5.297 1.00 0.00 H new ATOM 0 HD1 TRP A 47 14.142 -22.424 -4.999 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.580 -23.101 -2.960 1.00 0.00 H new ATOM 0 HE3 TRP A 47 11.420 -26.473 -3.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 15.521 -25.111 -0.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 12.177 -27.729 -1.499 1.00 0.00 H new ATOM 0 HH2 TRP A 47 14.198 -27.052 -0.271 1.00 0.00 H new ATOM 738 N PHE A 48 10.570 -23.277 -8.204 1.00 0.00 N ATOM 739 CA PHE A 48 9.438 -23.279 -9.117 1.00 0.00 C ATOM 740 C PHE A 48 9.907 -23.347 -10.567 1.00 0.00 C ATOM 741 O PHE A 48 9.324 -24.137 -11.340 1.00 0.00 O ATOM 742 CB PHE A 48 8.578 -22.031 -8.905 1.00 0.00 C ATOM 743 CG PHE A 48 7.360 -21.987 -9.781 1.00 0.00 C ATOM 744 CD1 PHE A 48 6.400 -22.985 -9.707 1.00 0.00 C ATOM 745 CD2 PHE A 48 7.172 -20.948 -10.679 1.00 0.00 C ATOM 746 CE1 PHE A 48 5.277 -22.947 -10.512 1.00 0.00 C ATOM 747 CE2 PHE A 48 6.051 -20.905 -11.487 1.00 0.00 C ATOM 748 CZ PHE A 48 5.103 -21.905 -11.403 1.00 0.00 C ATOM 749 OXT PHE A 48 10.851 -22.610 -10.919 1.00 0.00 O ATOM 0 H PHE A 48 10.821 -22.354 -7.849 1.00 0.00 H new ATOM 0 HA PHE A 48 8.838 -24.164 -8.906 1.00 0.00 H new ATOM 0 HB2 PHE A 48 8.267 -21.987 -7.861 1.00 0.00 H new ATOM 0 HB3 PHE A 48 9.184 -21.145 -9.095 1.00 0.00 H new ATOM 0 HD1 PHE A 48 6.531 -23.801 -9.012 1.00 0.00 H new ATOM 0 HD2 PHE A 48 7.910 -20.163 -10.748 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.537 -23.730 -10.445 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.917 -20.090 -12.183 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.226 -21.873 -12.033 1.00 0.00 H new