USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 283 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 11 THR OG1 : rot 180:sc=0.000445 USER MOD Single : A 15 SER OG : rot 159:sc= -1.19! USER MOD Single : A 19 MET CE :methyl -133:sc= -4.76! (180deg=-6!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -41:sc= 1.2 USER MOD Single : A 35 ASN : amide:sc= -0.721 K(o=-0.72,f=-1.7!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 147:sc= -0.0714 (180deg=-0.299) USER MOD ----------------------------------------------------------------- ATOM 91 N LEU A 10 19.707 -3.922 -0.012 1.00 0.00 N ATOM 92 CA LEU A 10 19.313 -4.158 1.366 1.00 0.00 C ATOM 93 C LEU A 10 18.495 -5.449 1.445 1.00 0.00 C ATOM 94 O LEU A 10 18.922 -6.422 2.063 1.00 0.00 O ATOM 95 CB LEU A 10 18.589 -2.935 1.933 1.00 0.00 C ATOM 96 CG LEU A 10 19.454 -1.698 2.179 1.00 0.00 C ATOM 97 CD1 LEU A 10 19.753 -0.968 0.868 1.00 0.00 C ATOM 98 CD2 LEU A 10 18.808 -0.775 3.215 1.00 0.00 C ATOM 0 HA LEU A 10 20.192 -4.299 1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 10 17.787 -2.662 1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 10 18.120 -3.219 2.875 1.00 0.00 H new ATOM 0 HG LEU A 10 20.409 -2.025 2.590 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.369 -0.092 1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.285 -1.637 0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.818 -0.653 0.405 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.443 0.097 3.372 1.00 0.00 H new ATOM 0 HD22 LEU A 10 17.831 -0.452 2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.689 -1.311 4.156 1.00 0.00 H new ATOM 110 N THR A 11 17.333 -5.414 0.809 1.00 0.00 N ATOM 111 CA THR A 11 16.451 -6.569 0.799 1.00 0.00 C ATOM 112 C THR A 11 15.511 -6.512 -0.407 1.00 0.00 C ATOM 113 O THR A 11 15.394 -5.476 -1.059 1.00 0.00 O ATOM 114 CB THR A 11 15.716 -6.614 2.140 1.00 0.00 C ATOM 115 OG1 THR A 11 15.158 -5.310 2.275 1.00 0.00 O ATOM 116 CG2 THR A 11 16.673 -6.734 3.329 1.00 0.00 C ATOM 0 H THR A 11 16.982 -4.605 0.297 1.00 0.00 H new ATOM 0 HA THR A 11 17.014 -7.496 0.689 1.00 0.00 H new ATOM 0 HB THR A 11 15.023 -7.455 2.145 1.00 0.00 H new ATOM 0 HG1 THR A 11 14.662 -5.252 3.118 1.00 0.00 H new ATOM 0 HG21 THR A 11 16.100 -6.762 4.256 1.00 0.00 H new ATOM 0 HG22 THR A 11 17.256 -7.650 3.235 1.00 0.00 H new ATOM 0 HG23 THR A 11 17.345 -5.876 3.343 1.00 0.00 H new ATOM 124 N ALA A 12 14.866 -7.640 -0.667 1.00 0.00 N ATOM 125 CA ALA A 12 13.940 -7.732 -1.784 1.00 0.00 C ATOM 126 C ALA A 12 12.930 -6.586 -1.698 1.00 0.00 C ATOM 127 O ALA A 12 12.443 -6.105 -2.720 1.00 0.00 O ATOM 128 CB ALA A 12 13.266 -9.105 -1.777 1.00 0.00 C ATOM 0 H ALA A 12 14.966 -8.498 -0.124 1.00 0.00 H new ATOM 0 HA ALA A 12 14.470 -7.634 -2.731 1.00 0.00 H new ATOM 0 HB1 ALA A 12 12.572 -9.174 -2.614 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.024 -9.883 -1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.721 -9.238 -0.842 1.00 0.00 H new ATOM 134 N LEU A 13 12.645 -6.181 -0.469 1.00 0.00 N ATOM 135 CA LEU A 13 11.701 -5.101 -0.237 1.00 0.00 C ATOM 136 C LEU A 13 12.365 -3.767 -0.581 1.00 0.00 C ATOM 137 O LEU A 13 11.989 -3.115 -1.554 1.00 0.00 O ATOM 138 CB LEU A 13 11.153 -5.166 1.191 1.00 0.00 C ATOM 139 CG LEU A 13 9.642 -4.981 1.338 1.00 0.00 C ATOM 140 CD1 LEU A 13 9.140 -3.842 0.449 1.00 0.00 C ATOM 141 CD2 LEU A 13 8.900 -6.291 1.065 1.00 0.00 C ATOM 0 H LEU A 13 13.051 -6.581 0.377 1.00 0.00 H new ATOM 0 HA LEU A 13 10.835 -5.204 -0.891 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.424 -6.131 1.620 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.652 -4.401 1.786 1.00 0.00 H new ATOM 0 HG LEU A 13 9.431 -4.701 2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.063 -3.732 0.573 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.635 -2.913 0.733 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.364 -4.068 -0.593 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.827 -6.132 1.176 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.114 -6.626 0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.229 -7.050 1.774 1.00 0.00 H new ATOM 153 N GLU A 14 13.342 -3.400 0.236 1.00 0.00 N ATOM 154 CA GLU A 14 14.062 -2.155 0.031 1.00 0.00 C ATOM 155 C GLU A 14 14.384 -1.967 -1.453 1.00 0.00 C ATOM 156 O GLU A 14 14.120 -0.908 -2.020 1.00 0.00 O ATOM 157 CB GLU A 14 15.335 -2.112 0.878 1.00 0.00 C ATOM 158 CG GLU A 14 15.005 -1.865 2.351 1.00 0.00 C ATOM 159 CD GLU A 14 14.587 -0.411 2.584 1.00 0.00 C ATOM 160 OE1 GLU A 14 15.320 0.475 2.095 1.00 0.00 O ATOM 161 OE2 GLU A 14 13.543 -0.220 3.244 1.00 0.00 O ATOM 0 H GLU A 14 13.652 -3.944 1.042 1.00 0.00 H new ATOM 0 HA GLU A 14 13.424 -1.332 0.352 1.00 0.00 H new ATOM 0 HB2 GLU A 14 15.876 -3.053 0.776 1.00 0.00 H new ATOM 0 HB3 GLU A 14 15.993 -1.324 0.512 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.202 -2.532 2.664 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.873 -2.100 2.966 1.00 0.00 H new ATOM 168 N SER A 15 14.950 -3.011 -2.040 1.00 0.00 N ATOM 169 CA SER A 15 15.310 -2.974 -3.447 1.00 0.00 C ATOM 170 C SER A 15 14.181 -2.339 -4.260 1.00 0.00 C ATOM 171 O SER A 15 14.420 -1.436 -5.061 1.00 0.00 O ATOM 172 CB SER A 15 15.619 -4.377 -3.974 1.00 0.00 C ATOM 173 OG SER A 15 16.647 -4.364 -4.960 1.00 0.00 O ATOM 0 H SER A 15 15.168 -3.888 -1.567 1.00 0.00 H new ATOM 0 HA SER A 15 16.210 -2.369 -3.553 1.00 0.00 H new ATOM 0 HB2 SER A 15 15.920 -5.017 -3.145 1.00 0.00 H new ATOM 0 HB3 SER A 15 14.714 -4.811 -4.400 1.00 0.00 H new ATOM 0 HG SER A 15 17.048 -5.256 -5.027 1.00 0.00 H new ATOM 179 N LEU A 16 12.975 -2.835 -4.027 1.00 0.00 N ATOM 180 CA LEU A 16 11.808 -2.327 -4.728 1.00 0.00 C ATOM 181 C LEU A 16 11.644 -0.837 -4.423 1.00 0.00 C ATOM 182 O LEU A 16 11.543 -0.020 -5.336 1.00 0.00 O ATOM 183 CB LEU A 16 10.573 -3.164 -4.390 1.00 0.00 C ATOM 184 CG LEU A 16 10.515 -4.558 -5.019 1.00 0.00 C ATOM 185 CD1 LEU A 16 9.109 -5.151 -4.908 1.00 0.00 C ATOM 186 CD2 LEU A 16 11.012 -4.529 -6.465 1.00 0.00 C ATOM 0 H LEU A 16 12.781 -3.584 -3.362 1.00 0.00 H new ATOM 0 HA LEU A 16 11.941 -2.419 -5.806 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.518 -3.273 -3.307 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.687 -2.610 -4.700 1.00 0.00 H new ATOM 0 HG LEU A 16 11.186 -5.212 -4.462 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.095 -6.142 -5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.829 -5.230 -3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.400 -4.505 -5.425 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.960 -5.532 -6.888 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.387 -3.855 -7.051 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.044 -4.178 -6.488 1.00 0.00 H new ATOM 198 N ILE A 17 11.622 -0.529 -3.134 1.00 0.00 N ATOM 199 CA ILE A 17 11.471 0.848 -2.696 1.00 0.00 C ATOM 200 C ILE A 17 12.489 1.726 -3.428 1.00 0.00 C ATOM 201 O ILE A 17 12.221 2.893 -3.706 1.00 0.00 O ATOM 202 CB ILE A 17 11.564 0.939 -1.172 1.00 0.00 C ATOM 203 CG1 ILE A 17 10.444 0.137 -0.506 1.00 0.00 C ATOM 204 CG2 ILE A 17 11.578 2.398 -0.710 1.00 0.00 C ATOM 205 CD1 ILE A 17 10.691 -0.004 0.998 1.00 0.00 C ATOM 0 H ILE A 17 11.706 -1.210 -2.379 1.00 0.00 H new ATOM 0 HA ILE A 17 10.481 1.223 -2.955 1.00 0.00 H new ATOM 0 HB ILE A 17 12.508 0.493 -0.860 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.487 0.631 -0.676 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.379 -0.851 -0.962 1.00 0.00 H new ATOM 0 HG21 ILE A 17 11.645 2.435 0.377 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.438 2.909 -1.144 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.662 2.891 -1.034 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.881 -0.578 1.448 1.00 0.00 H new ATOM 0 HD12 ILE A 17 11.637 -0.520 1.165 1.00 0.00 H new ATOM 0 HD13 ILE A 17 10.732 0.985 1.454 1.00 0.00 H new ATOM 217 N GLU A 18 13.636 1.129 -3.719 1.00 0.00 N ATOM 218 CA GLU A 18 14.695 1.841 -4.413 1.00 0.00 C ATOM 219 C GLU A 18 14.301 2.090 -5.871 1.00 0.00 C ATOM 220 O GLU A 18 14.579 3.155 -6.420 1.00 0.00 O ATOM 221 CB GLU A 18 16.018 1.078 -4.325 1.00 0.00 C ATOM 222 CG GLU A 18 17.049 1.860 -3.508 1.00 0.00 C ATOM 223 CD GLU A 18 18.195 2.348 -4.396 1.00 0.00 C ATOM 224 OE1 GLU A 18 17.884 2.897 -5.474 1.00 0.00 O ATOM 225 OE2 GLU A 18 19.358 2.162 -3.975 1.00 0.00 O ATOM 0 H GLU A 18 13.855 0.160 -3.487 1.00 0.00 H new ATOM 0 HA GLU A 18 14.837 2.806 -3.926 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.850 0.103 -3.867 1.00 0.00 H new ATOM 0 HB3 GLU A 18 16.405 0.897 -5.328 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.568 2.712 -3.028 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.444 1.228 -2.713 1.00 0.00 H new ATOM 232 N MET A 19 13.660 1.089 -6.456 1.00 0.00 N ATOM 233 CA MET A 19 13.225 1.185 -7.839 1.00 0.00 C ATOM 234 C MET A 19 12.271 2.365 -8.033 1.00 0.00 C ATOM 235 O MET A 19 12.133 2.881 -9.140 1.00 0.00 O ATOM 236 CB MET A 19 12.523 -0.112 -8.245 1.00 0.00 C ATOM 237 CG MET A 19 13.474 -1.033 -9.012 1.00 0.00 C ATOM 238 SD MET A 19 12.610 -2.506 -9.533 1.00 0.00 S ATOM 239 CE MET A 19 13.736 -3.754 -8.934 1.00 0.00 C ATOM 0 H MET A 19 13.431 0.207 -5.997 1.00 0.00 H new ATOM 0 HA MET A 19 14.102 1.345 -8.466 1.00 0.00 H new ATOM 0 HB2 MET A 19 12.154 -0.623 -7.356 1.00 0.00 H new ATOM 0 HB3 MET A 19 11.656 0.118 -8.864 1.00 0.00 H new ATOM 0 HG2 MET A 19 13.877 -0.512 -9.880 1.00 0.00 H new ATOM 0 HG3 MET A 19 14.321 -1.302 -8.381 1.00 0.00 H new ATOM 0 HE1 MET A 19 13.910 -4.492 -9.717 1.00 0.00 H new ATOM 0 HE2 MET A 19 14.682 -3.288 -8.657 1.00 0.00 H new ATOM 0 HE3 MET A 19 13.305 -4.245 -8.062 1.00 0.00 H new ATOM 249 N GLY A 20 11.636 2.757 -6.938 1.00 0.00 N ATOM 250 CA GLY A 20 10.698 3.866 -6.973 1.00 0.00 C ATOM 251 C GLY A 20 9.269 3.384 -6.717 1.00 0.00 C ATOM 252 O GLY A 20 8.310 3.989 -7.195 1.00 0.00 O ATOM 0 H GLY A 20 11.753 2.326 -6.021 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.976 4.606 -6.222 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.750 4.361 -7.943 1.00 0.00 H new ATOM 256 N PHE A 21 9.170 2.299 -5.962 1.00 0.00 N ATOM 257 CA PHE A 21 7.874 1.729 -5.637 1.00 0.00 C ATOM 258 C PHE A 21 7.478 2.055 -4.195 1.00 0.00 C ATOM 259 O PHE A 21 8.340 2.219 -3.333 1.00 0.00 O ATOM 260 CB PHE A 21 8.002 0.212 -5.787 1.00 0.00 C ATOM 261 CG PHE A 21 7.758 -0.295 -7.210 1.00 0.00 C ATOM 262 CD1 PHE A 21 6.532 -0.153 -7.781 1.00 0.00 C ATOM 263 CD2 PHE A 21 8.767 -0.888 -7.903 1.00 0.00 C ATOM 264 CE1 PHE A 21 6.305 -0.624 -9.101 1.00 0.00 C ATOM 265 CE2 PHE A 21 8.540 -1.359 -9.223 1.00 0.00 C ATOM 266 CZ PHE A 21 7.314 -1.217 -9.795 1.00 0.00 C ATOM 0 H PHE A 21 9.967 1.800 -5.566 1.00 0.00 H new ATOM 0 HA PHE A 21 7.111 2.140 -6.297 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.000 -0.091 -5.470 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.293 -0.271 -5.114 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.731 0.318 -7.230 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.741 -1.001 -7.449 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.331 -0.512 -9.554 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.341 -1.830 -9.773 1.00 0.00 H new ATOM 0 HZ PHE A 21 7.142 -1.575 -10.799 1.00 0.00 H new ATOM 276 N PRO A 22 6.140 2.142 -3.972 1.00 0.00 N ATOM 277 CA PRO A 22 5.619 2.446 -2.650 1.00 0.00 C ATOM 278 C PRO A 22 5.729 1.232 -1.726 1.00 0.00 C ATOM 279 O PRO A 22 5.444 0.108 -2.135 1.00 0.00 O ATOM 280 CB PRO A 22 4.183 2.887 -2.884 1.00 0.00 C ATOM 281 CG PRO A 22 3.809 2.372 -4.265 1.00 0.00 C ATOM 282 CD PRO A 22 5.090 1.955 -4.970 1.00 0.00 C ATOM 0 HA PRO A 22 6.184 3.229 -2.145 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.520 2.478 -2.122 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.095 3.972 -2.835 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.125 1.527 -4.185 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.294 3.146 -4.835 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.040 0.918 -5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.272 2.565 -5.855 1.00 0.00 H new ATOM 290 N ARG A 23 6.142 1.500 -0.496 1.00 0.00 N ATOM 291 CA ARG A 23 6.293 0.444 0.490 1.00 0.00 C ATOM 292 C ARG A 23 5.110 -0.523 0.417 1.00 0.00 C ATOM 293 O ARG A 23 5.291 -1.713 0.162 1.00 0.00 O ATOM 294 CB ARG A 23 6.386 1.020 1.905 1.00 0.00 C ATOM 295 CG ARG A 23 6.969 -0.007 2.878 1.00 0.00 C ATOM 296 CD ARG A 23 7.786 0.678 3.974 1.00 0.00 C ATOM 297 NE ARG A 23 8.998 -0.117 4.275 1.00 0.00 N ATOM 298 CZ ARG A 23 9.009 -1.198 5.067 1.00 0.00 C ATOM 299 NH1 ARG A 23 7.875 -1.618 5.644 1.00 0.00 N ATOM 300 NH2 ARG A 23 10.155 -1.858 5.284 1.00 0.00 N ATOM 0 H ARG A 23 6.377 2.434 -0.160 1.00 0.00 H new ATOM 0 HA ARG A 23 7.217 -0.089 0.266 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.010 1.914 1.897 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.396 1.325 2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.162 -0.585 3.329 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.600 -0.710 2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.069 1.681 3.655 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.181 0.789 4.874 1.00 0.00 H new ATOM 0 HE ARG A 23 9.879 0.176 3.853 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.003 -1.115 5.480 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.884 -2.441 6.247 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.019 -1.538 4.846 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.163 -2.681 5.887 1.00 0.00 H new ATOM 314 N GLY A 24 3.925 0.023 0.646 1.00 0.00 N ATOM 315 CA GLY A 24 2.712 -0.776 0.609 1.00 0.00 C ATOM 316 C GLY A 24 2.773 -1.813 -0.514 1.00 0.00 C ATOM 317 O GLY A 24 2.675 -3.013 -0.261 1.00 0.00 O ATOM 0 H GLY A 24 3.779 1.010 0.858 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.574 -1.279 1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.849 -0.127 0.463 1.00 0.00 H new ATOM 321 N ARG A 25 2.935 -1.313 -1.730 1.00 0.00 N ATOM 322 CA ARG A 25 3.010 -2.181 -2.892 1.00 0.00 C ATOM 323 C ARG A 25 4.142 -3.197 -2.724 1.00 0.00 C ATOM 324 O ARG A 25 3.894 -4.397 -2.618 1.00 0.00 O ATOM 325 CB ARG A 25 3.245 -1.372 -4.170 1.00 0.00 C ATOM 326 CG ARG A 25 1.952 -1.232 -4.975 1.00 0.00 C ATOM 327 CD ARG A 25 2.136 -0.260 -6.143 1.00 0.00 C ATOM 328 NE ARG A 25 1.400 0.996 -5.876 1.00 0.00 N ATOM 329 CZ ARG A 25 1.230 1.973 -6.777 1.00 0.00 C ATOM 330 NH1 ARG A 25 1.741 1.844 -8.009 1.00 0.00 N ATOM 331 NH2 ARG A 25 0.548 3.078 -6.447 1.00 0.00 N ATOM 0 H ARG A 25 3.016 -0.317 -1.936 1.00 0.00 H new ATOM 0 HA ARG A 25 2.058 -2.704 -2.977 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.627 -0.384 -3.914 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.006 -1.860 -4.779 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.648 -2.208 -5.354 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.151 -0.878 -4.325 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.195 -0.047 -6.286 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.774 -0.714 -7.066 1.00 0.00 H new ATOM 0 HE ARG A 25 0.997 1.126 -4.948 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.259 1.002 -8.261 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.612 2.588 -8.695 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.158 3.176 -5.510 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.419 3.822 -7.133 1.00 0.00 H new ATOM 345 N ALA A 26 5.361 -2.678 -2.705 1.00 0.00 N ATOM 346 CA ALA A 26 6.532 -3.524 -2.552 1.00 0.00 C ATOM 347 C ALA A 26 6.234 -4.620 -1.527 1.00 0.00 C ATOM 348 O ALA A 26 6.252 -5.805 -1.857 1.00 0.00 O ATOM 349 CB ALA A 26 7.734 -2.665 -2.154 1.00 0.00 C ATOM 0 H ALA A 26 5.563 -1.682 -2.793 1.00 0.00 H new ATOM 0 HA ALA A 26 6.778 -4.013 -3.495 1.00 0.00 H new ATOM 0 HB1 ALA A 26 8.613 -3.300 -2.039 1.00 0.00 H new ATOM 0 HB2 ALA A 26 7.922 -1.921 -2.928 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.525 -2.161 -1.210 1.00 0.00 H new ATOM 355 N GLU A 27 5.966 -4.185 -0.305 1.00 0.00 N ATOM 356 CA GLU A 27 5.664 -5.115 0.771 1.00 0.00 C ATOM 357 C GLU A 27 4.511 -6.036 0.367 1.00 0.00 C ATOM 358 O GLU A 27 4.664 -7.256 0.348 1.00 0.00 O ATOM 359 CB GLU A 27 5.341 -4.368 2.067 1.00 0.00 C ATOM 360 CG GLU A 27 6.602 -3.744 2.668 1.00 0.00 C ATOM 361 CD GLU A 27 6.700 -4.041 4.166 1.00 0.00 C ATOM 362 OE1 GLU A 27 5.656 -3.908 4.840 1.00 0.00 O ATOM 363 OE2 GLU A 27 7.817 -4.394 4.603 1.00 0.00 O ATOM 0 H GLU A 27 5.952 -3.201 -0.035 1.00 0.00 H new ATOM 0 HA GLU A 27 6.546 -5.728 0.954 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.605 -3.589 1.868 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.893 -5.055 2.785 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.483 -4.133 2.158 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.591 -2.666 2.507 1.00 0.00 H new ATOM 370 N LYS A 28 3.382 -5.417 0.056 1.00 0.00 N ATOM 371 CA LYS A 28 2.203 -6.166 -0.346 1.00 0.00 C ATOM 372 C LYS A 28 2.605 -7.232 -1.367 1.00 0.00 C ATOM 373 O LYS A 28 2.464 -8.426 -1.112 1.00 0.00 O ATOM 374 CB LYS A 28 1.110 -5.218 -0.843 1.00 0.00 C ATOM 375 CG LYS A 28 -0.018 -5.994 -1.528 1.00 0.00 C ATOM 376 CD LYS A 28 -1.266 -5.122 -1.685 1.00 0.00 C ATOM 377 CE LYS A 28 -2.529 -5.904 -1.321 1.00 0.00 C ATOM 378 NZ LYS A 28 -3.534 -5.008 -0.705 1.00 0.00 N ATOM 0 H LYS A 28 3.258 -4.405 0.074 1.00 0.00 H new ATOM 0 HA LYS A 28 1.774 -6.689 0.509 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.708 -4.649 -0.005 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.537 -4.498 -1.541 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.315 -6.338 -2.507 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.261 -6.881 -0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.182 -4.242 -1.047 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.338 -4.765 -2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.946 -6.369 -2.214 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.279 -6.709 -0.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.385 -5.555 -0.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.138 -4.584 0.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.785 -4.255 -1.376 1.00 0.00 H new ATOM 392 N ALA A 29 3.098 -6.760 -2.503 1.00 0.00 N ATOM 393 CA ALA A 29 3.522 -7.658 -3.565 1.00 0.00 C ATOM 394 C ALA A 29 4.415 -8.752 -2.976 1.00 0.00 C ATOM 395 O ALA A 29 4.054 -9.928 -2.992 1.00 0.00 O ATOM 396 CB ALA A 29 4.227 -6.856 -4.660 1.00 0.00 C ATOM 0 H ALA A 29 3.213 -5.768 -2.711 1.00 0.00 H new ATOM 0 HA ALA A 29 2.661 -8.146 -4.022 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.545 -7.529 -5.456 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.541 -6.113 -5.066 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.098 -6.354 -4.240 1.00 0.00 H new ATOM 402 N LEU A 30 5.562 -8.325 -2.469 1.00 0.00 N ATOM 403 CA LEU A 30 6.510 -9.254 -1.876 1.00 0.00 C ATOM 404 C LEU A 30 5.748 -10.302 -1.062 1.00 0.00 C ATOM 405 O LEU A 30 5.865 -11.499 -1.321 1.00 0.00 O ATOM 406 CB LEU A 30 7.567 -8.498 -1.070 1.00 0.00 C ATOM 407 CG LEU A 30 8.926 -8.317 -1.749 1.00 0.00 C ATOM 408 CD1 LEU A 30 9.419 -9.635 -2.350 1.00 0.00 C ATOM 409 CD2 LEU A 30 8.875 -7.197 -2.790 1.00 0.00 C ATOM 0 H LEU A 30 5.857 -7.349 -2.456 1.00 0.00 H new ATOM 0 HA LEU A 30 7.057 -9.789 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.172 -7.512 -0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.721 -9.023 -0.128 1.00 0.00 H new ATOM 0 HG LEU A 30 9.649 -8.018 -0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.387 -9.478 -2.826 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.520 -10.380 -1.561 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.702 -9.987 -3.092 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.854 -7.090 -3.257 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.134 -7.441 -3.551 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.600 -6.261 -2.304 1.00 0.00 H new ATOM 421 N ALA A 31 4.986 -9.814 -0.095 1.00 0.00 N ATOM 422 CA ALA A 31 4.205 -10.694 0.759 1.00 0.00 C ATOM 423 C ALA A 31 3.429 -11.684 -0.111 1.00 0.00 C ATOM 424 O ALA A 31 3.598 -12.895 0.019 1.00 0.00 O ATOM 425 CB ALA A 31 3.287 -9.857 1.651 1.00 0.00 C ATOM 0 H ALA A 31 4.892 -8.821 0.117 1.00 0.00 H new ATOM 0 HA ALA A 31 4.857 -11.272 1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.701 -10.517 2.291 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.889 -9.191 2.270 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.615 -9.266 1.029 1.00 0.00 H new ATOM 431 N LEU A 32 2.593 -11.132 -0.979 1.00 0.00 N ATOM 432 CA LEU A 32 1.790 -11.952 -1.870 1.00 0.00 C ATOM 433 C LEU A 32 2.653 -13.085 -2.429 1.00 0.00 C ATOM 434 O LEU A 32 2.228 -14.239 -2.453 1.00 0.00 O ATOM 435 CB LEU A 32 1.135 -11.087 -2.949 1.00 0.00 C ATOM 436 CG LEU A 32 -0.112 -10.311 -2.521 1.00 0.00 C ATOM 437 CD1 LEU A 32 -0.002 -8.836 -2.912 1.00 0.00 C ATOM 438 CD2 LEU A 32 -1.380 -10.960 -3.080 1.00 0.00 C ATOM 0 H LEU A 32 2.455 -10.127 -1.084 1.00 0.00 H new ATOM 0 HA LEU A 32 0.968 -12.416 -1.324 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.875 -10.374 -3.314 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.869 -11.729 -3.789 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.182 -10.351 -1.434 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.902 -8.308 -2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.868 -8.395 -2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.106 -8.753 -3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.252 -10.389 -2.761 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.333 -10.972 -4.169 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.460 -11.982 -2.709 1.00 0.00 H new ATOM 450 N THR A 33 3.848 -12.715 -2.867 1.00 0.00 N ATOM 451 CA THR A 33 4.773 -13.686 -3.424 1.00 0.00 C ATOM 452 C THR A 33 5.630 -14.303 -2.318 1.00 0.00 C ATOM 453 O THR A 33 6.832 -14.501 -2.494 1.00 0.00 O ATOM 454 CB THR A 33 5.594 -12.987 -4.510 1.00 0.00 C ATOM 455 OG1 THR A 33 6.548 -12.218 -3.783 1.00 0.00 O ATOM 456 CG2 THR A 33 4.781 -11.943 -5.278 1.00 0.00 C ATOM 0 H THR A 33 4.196 -11.756 -2.847 1.00 0.00 H new ATOM 0 HA THR A 33 4.242 -14.520 -3.883 1.00 0.00 H new ATOM 0 HB THR A 33 5.981 -13.730 -5.207 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.114 -11.810 -3.005 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.411 -11.477 -6.036 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.931 -12.426 -5.759 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.422 -11.181 -4.586 1.00 0.00 H new ATOM 464 N GLY A 34 4.979 -14.591 -1.200 1.00 0.00 N ATOM 465 CA GLY A 34 5.667 -15.182 -0.064 1.00 0.00 C ATOM 466 C GLY A 34 7.078 -14.608 0.081 1.00 0.00 C ATOM 467 O GLY A 34 8.025 -15.343 0.356 1.00 0.00 O ATOM 0 H GLY A 34 3.983 -14.426 -1.057 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.099 -14.995 0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.721 -16.263 -0.189 1.00 0.00 H new ATOM 471 N ASN A 35 7.173 -13.301 -0.109 1.00 0.00 N ATOM 472 CA ASN A 35 8.452 -12.620 -0.002 1.00 0.00 C ATOM 473 C ASN A 35 9.533 -13.466 -0.679 1.00 0.00 C ATOM 474 O ASN A 35 10.500 -13.872 -0.037 1.00 0.00 O ATOM 475 CB ASN A 35 8.852 -12.425 1.462 1.00 0.00 C ATOM 476 CG ASN A 35 8.236 -11.146 2.033 1.00 0.00 C ATOM 477 OD1 ASN A 35 8.627 -10.038 1.703 1.00 0.00 O ATOM 478 ND2 ASN A 35 7.255 -11.360 2.905 1.00 0.00 N ATOM 0 H ASN A 35 6.385 -12.695 -0.337 1.00 0.00 H new ATOM 0 HA ASN A 35 8.357 -11.646 -0.482 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.526 -13.283 2.049 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.938 -12.377 1.543 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.780 -10.570 3.342 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.977 -12.314 3.136 1.00 0.00 H new ATOM 485 N GLN A 36 9.332 -13.706 -1.966 1.00 0.00 N ATOM 486 CA GLN A 36 10.277 -14.496 -2.737 1.00 0.00 C ATOM 487 C GLN A 36 11.444 -13.622 -3.203 1.00 0.00 C ATOM 488 O GLN A 36 12.605 -13.996 -3.047 1.00 0.00 O ATOM 489 CB GLN A 36 9.588 -15.170 -3.925 1.00 0.00 C ATOM 490 CG GLN A 36 9.091 -16.567 -3.549 1.00 0.00 C ATOM 491 CD GLN A 36 9.921 -17.649 -4.245 1.00 0.00 C ATOM 492 OE1 GLN A 36 11.004 -18.009 -3.815 1.00 0.00 O ATOM 493 NE2 GLN A 36 9.353 -18.146 -5.340 1.00 0.00 N ATOM 0 H GLN A 36 8.528 -13.367 -2.495 1.00 0.00 H new ATOM 0 HA GLN A 36 10.672 -15.283 -2.094 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.749 -14.559 -4.258 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.283 -15.240 -4.762 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.148 -16.699 -2.468 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.043 -16.672 -3.828 1.00 0.00 H new ATOM 0 HE21 GLN A 36 8.443 -17.799 -5.645 1.00 0.00 H new ATOM 0 HE22 GLN A 36 9.827 -18.874 -5.875 1.00 0.00 H new ATOM 502 N GLY A 37 11.094 -12.474 -3.765 1.00 0.00 N ATOM 503 CA GLY A 37 12.097 -11.544 -4.255 1.00 0.00 C ATOM 504 C GLY A 37 11.467 -10.487 -5.164 1.00 0.00 C ATOM 505 O GLY A 37 10.245 -10.409 -5.278 1.00 0.00 O ATOM 0 H GLY A 37 10.130 -12.167 -3.892 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.589 -11.058 -3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.866 -12.088 -4.803 1.00 0.00 H new ATOM 509 N ILE A 38 12.330 -9.700 -5.789 1.00 0.00 N ATOM 510 CA ILE A 38 11.874 -8.651 -6.685 1.00 0.00 C ATOM 511 C ILE A 38 11.085 -9.278 -7.837 1.00 0.00 C ATOM 512 O ILE A 38 9.881 -9.060 -7.960 1.00 0.00 O ATOM 513 CB ILE A 38 13.051 -7.788 -7.144 1.00 0.00 C ATOM 514 CG1 ILE A 38 13.592 -6.940 -5.991 1.00 0.00 C ATOM 515 CG2 ILE A 38 12.666 -6.933 -8.353 1.00 0.00 C ATOM 516 CD1 ILE A 38 14.744 -6.049 -6.458 1.00 0.00 C ATOM 0 H ILE A 38 13.343 -9.768 -5.693 1.00 0.00 H new ATOM 0 HA ILE A 38 11.197 -7.974 -6.165 1.00 0.00 H new ATOM 0 HB ILE A 38 13.856 -8.450 -7.462 1.00 0.00 H new ATOM 0 HG12 ILE A 38 12.792 -6.322 -5.583 1.00 0.00 H new ATOM 0 HG13 ILE A 38 13.934 -7.590 -5.186 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.521 -6.329 -8.659 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.366 -7.581 -9.176 1.00 0.00 H new ATOM 0 HG23 ILE A 38 11.836 -6.278 -8.086 1.00 0.00 H new ATOM 0 HD11 ILE A 38 15.110 -5.457 -5.619 1.00 0.00 H new ATOM 0 HD12 ILE A 38 15.552 -6.671 -6.843 1.00 0.00 H new ATOM 0 HD13 ILE A 38 14.392 -5.383 -7.246 1.00 0.00 H new ATOM 528 N GLU A 39 11.797 -10.043 -8.652 1.00 0.00 N ATOM 529 CA GLU A 39 11.178 -10.702 -9.789 1.00 0.00 C ATOM 530 C GLU A 39 9.783 -11.206 -9.417 1.00 0.00 C ATOM 531 O GLU A 39 8.790 -10.793 -10.013 1.00 0.00 O ATOM 532 CB GLU A 39 12.055 -11.846 -10.303 1.00 0.00 C ATOM 533 CG GLU A 39 13.213 -11.313 -11.148 1.00 0.00 C ATOM 534 CD GLU A 39 12.885 -11.394 -12.641 1.00 0.00 C ATOM 535 OE1 GLU A 39 11.979 -10.644 -13.064 1.00 0.00 O ATOM 536 OE2 GLU A 39 13.549 -12.203 -13.324 1.00 0.00 O ATOM 0 H GLU A 39 12.796 -10.221 -8.547 1.00 0.00 H new ATOM 0 HA GLU A 39 11.077 -9.974 -10.594 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.447 -12.415 -9.460 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.452 -12.532 -10.898 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.422 -10.279 -10.874 1.00 0.00 H new ATOM 0 HG3 GLU A 39 14.115 -11.887 -10.939 1.00 0.00 H new ATOM 543 N ALA A 40 9.751 -12.092 -8.431 1.00 0.00 N ATOM 544 CA ALA A 40 8.494 -12.656 -7.972 1.00 0.00 C ATOM 545 C ALA A 40 7.501 -11.524 -7.701 1.00 0.00 C ATOM 546 O ALA A 40 6.357 -11.576 -8.151 1.00 0.00 O ATOM 547 CB ALA A 40 8.744 -13.521 -6.735 1.00 0.00 C ATOM 0 H ALA A 40 10.576 -12.433 -7.938 1.00 0.00 H new ATOM 0 HA ALA A 40 8.060 -13.299 -8.737 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.801 -13.944 -6.390 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.433 -14.327 -6.988 1.00 0.00 H new ATOM 0 HB3 ALA A 40 9.177 -12.909 -5.944 1.00 0.00 H new ATOM 553 N ALA A 41 7.974 -10.528 -6.967 1.00 0.00 N ATOM 554 CA ALA A 41 7.141 -9.386 -6.631 1.00 0.00 C ATOM 555 C ALA A 41 6.665 -8.711 -7.918 1.00 0.00 C ATOM 556 O ALA A 41 5.465 -8.645 -8.181 1.00 0.00 O ATOM 557 CB ALA A 41 7.925 -8.431 -5.728 1.00 0.00 C ATOM 0 H ALA A 41 8.923 -10.488 -6.596 1.00 0.00 H new ATOM 0 HA ALA A 41 6.257 -9.705 -6.080 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.301 -7.574 -5.476 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.215 -8.950 -4.815 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.818 -8.088 -6.250 1.00 0.00 H new ATOM 563 N MET A 42 7.629 -8.226 -8.687 1.00 0.00 N ATOM 564 CA MET A 42 7.323 -7.559 -9.941 1.00 0.00 C ATOM 565 C MET A 42 6.202 -8.283 -10.688 1.00 0.00 C ATOM 566 O MET A 42 5.309 -7.646 -11.244 1.00 0.00 O ATOM 567 CB MET A 42 8.577 -7.518 -10.816 1.00 0.00 C ATOM 568 CG MET A 42 9.205 -6.122 -10.810 1.00 0.00 C ATOM 569 SD MET A 42 9.945 -5.778 -12.397 1.00 0.00 S ATOM 570 CE MET A 42 11.667 -6.026 -11.997 1.00 0.00 C ATOM 0 H MET A 42 8.623 -8.282 -8.465 1.00 0.00 H new ATOM 0 HA MET A 42 6.990 -6.545 -9.720 1.00 0.00 H new ATOM 0 HB2 MET A 42 9.301 -8.248 -10.454 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.322 -7.801 -11.837 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.445 -5.374 -10.584 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.960 -6.057 -10.026 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.276 -5.850 -12.884 1.00 0.00 H new ATOM 0 HE2 MET A 42 11.962 -5.331 -11.211 1.00 0.00 H new ATOM 0 HE3 MET A 42 11.817 -7.049 -11.651 1.00 0.00 H new ATOM 580 N ASP A 43 6.285 -9.606 -10.677 1.00 0.00 N ATOM 581 CA ASP A 43 5.288 -10.424 -11.347 1.00 0.00 C ATOM 582 C ASP A 43 3.892 -9.994 -10.891 1.00 0.00 C ATOM 583 O ASP A 43 2.986 -9.845 -11.709 1.00 0.00 O ATOM 584 CB ASP A 43 5.465 -11.903 -10.998 1.00 0.00 C ATOM 585 CG ASP A 43 5.533 -12.847 -12.200 1.00 0.00 C ATOM 586 OD1 ASP A 43 4.680 -12.684 -13.099 1.00 0.00 O ATOM 587 OD2 ASP A 43 6.438 -13.710 -12.194 1.00 0.00 O ATOM 0 H ASP A 43 7.027 -10.131 -10.215 1.00 0.00 H new ATOM 0 HA ASP A 43 5.408 -10.290 -12.422 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.378 -12.016 -10.414 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.638 -12.212 -10.359 1.00 0.00 H new ATOM 592 N TRP A 44 3.762 -9.807 -9.586 1.00 0.00 N ATOM 593 CA TRP A 44 2.492 -9.398 -9.011 1.00 0.00 C ATOM 594 C TRP A 44 2.268 -7.925 -9.359 1.00 0.00 C ATOM 595 O TRP A 44 1.249 -7.571 -9.950 1.00 0.00 O ATOM 596 CB TRP A 44 2.458 -9.668 -7.505 1.00 0.00 C ATOM 597 CG TRP A 44 1.111 -9.362 -6.848 1.00 0.00 C ATOM 598 CD1 TRP A 44 0.122 -10.218 -6.557 1.00 0.00 C ATOM 599 CD2 TRP A 44 0.643 -8.070 -6.408 1.00 0.00 C ATOM 600 NE1 TRP A 44 -0.946 -9.575 -5.965 1.00 0.00 N ATOM 601 CE2 TRP A 44 -0.619 -8.227 -5.871 1.00 0.00 C ATOM 602 CE3 TRP A 44 1.264 -6.810 -6.462 1.00 0.00 C ATOM 603 CZ2 TRP A 44 -1.367 -7.165 -5.347 1.00 0.00 C ATOM 604 CZ3 TRP A 44 0.504 -5.759 -5.935 1.00 0.00 C ATOM 605 CH2 TRP A 44 -0.767 -5.901 -5.391 1.00 0.00 C ATOM 0 H TRP A 44 4.516 -9.931 -8.910 1.00 0.00 H new ATOM 0 HA TRP A 44 1.674 -9.984 -9.430 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.707 -10.714 -7.328 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.231 -9.070 -7.022 1.00 0.00 H new ATOM 0 HD1 TRP A 44 0.156 -11.278 -6.760 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -1.815 -10.009 -5.654 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.250 -6.664 -6.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.353 -7.313 -4.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.935 -4.769 -5.952 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.290 -5.039 -5.004 1.00 0.00 H new ATOM 616 N LEU A 45 3.238 -7.106 -8.979 1.00 0.00 N ATOM 617 CA LEU A 45 3.160 -5.680 -9.244 1.00 0.00 C ATOM 618 C LEU A 45 2.696 -5.458 -10.685 1.00 0.00 C ATOM 619 O LEU A 45 1.657 -4.842 -10.918 1.00 0.00 O ATOM 620 CB LEU A 45 4.490 -5.000 -8.914 1.00 0.00 C ATOM 621 CG LEU A 45 4.835 -4.887 -7.428 1.00 0.00 C ATOM 622 CD1 LEU A 45 6.338 -4.681 -7.228 1.00 0.00 C ATOM 623 CD2 LEU A 45 4.012 -3.786 -6.756 1.00 0.00 C ATOM 0 H LEU A 45 4.082 -7.403 -8.490 1.00 0.00 H new ATOM 0 HA LEU A 45 2.420 -5.212 -8.595 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.289 -5.549 -9.411 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.478 -3.997 -9.341 1.00 0.00 H new ATOM 0 HG LEU A 45 4.571 -5.827 -6.944 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.556 -4.604 -6.163 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.880 -5.527 -7.649 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.650 -3.765 -7.729 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.277 -3.727 -5.700 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.221 -2.830 -7.237 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.951 -4.015 -6.852 1.00 0.00 H new ATOM 635 N MET A 46 3.489 -5.971 -11.614 1.00 0.00 N ATOM 636 CA MET A 46 3.173 -5.836 -13.026 1.00 0.00 C ATOM 637 C MET A 46 1.742 -6.294 -13.313 1.00 0.00 C ATOM 638 O MET A 46 1.155 -5.913 -14.325 1.00 0.00 O ATOM 639 CB MET A 46 4.152 -6.674 -13.850 1.00 0.00 C ATOM 640 CG MET A 46 5.437 -5.892 -14.135 1.00 0.00 C ATOM 641 SD MET A 46 6.178 -5.356 -12.602 1.00 0.00 S ATOM 642 CE MET A 46 5.961 -3.591 -12.753 1.00 0.00 C ATOM 0 H MET A 46 4.350 -6.481 -11.417 1.00 0.00 H new ATOM 0 HA MET A 46 3.260 -4.785 -13.300 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.392 -7.592 -13.313 1.00 0.00 H new ATOM 0 HB3 MET A 46 3.684 -6.967 -14.790 1.00 0.00 H new ATOM 0 HG2 MET A 46 6.138 -6.517 -14.688 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.216 -5.029 -14.763 1.00 0.00 H new ATOM 0 HE1 MET A 46 5.801 -3.158 -11.765 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.852 -3.152 -13.202 1.00 0.00 H new ATOM 0 HE3 MET A 46 5.097 -3.383 -13.384 1.00 0.00 H new