USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 269 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 157:sc= 0 (180deg=-0.37) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0218 USER MOD Single : A 23 SER OG : rot 8:sc= 0.0636 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.19 K(o=0.19,f=-6.7!) USER MOD Single : A 31 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-2.6!) USER MOD Single : A 33 THR OG1 : rot -38:sc= 0.176 USER MOD Single : A 34 ASN : amide:sc= 1.05 K(o=1,f=-0.067) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.294 X(o=-0.29,f=0) USER MOD Single : A 42 SER OG : rot 36:sc= 0.0933 USER MOD ----------------------------------------------------------------- ATOM 128 N LYS A 10 -6.767 -2.062 0.350 1.00 0.00 N ATOM 129 CA LYS A 10 -6.356 -2.984 1.406 1.00 0.00 C ATOM 130 C LYS A 10 -5.350 -3.939 0.800 1.00 0.00 C ATOM 131 O LYS A 10 -5.701 -5.006 0.286 1.00 0.00 O ATOM 132 CB LYS A 10 -7.572 -3.658 2.065 1.00 0.00 C ATOM 133 CG LYS A 10 -8.541 -2.618 2.655 1.00 0.00 C ATOM 134 CD LYS A 10 -7.928 -1.768 3.784 1.00 0.00 C ATOM 135 CE LYS A 10 -8.817 -0.550 4.000 1.00 0.00 C ATOM 136 NZ LYS A 10 -8.425 0.248 5.176 1.00 0.00 N ATOM 0 HA LYS A 10 -5.872 -2.463 2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.095 -4.268 1.328 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.234 -4.331 2.853 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.879 -1.956 1.857 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.423 -3.132 3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.854 -2.352 4.702 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.917 -1.458 3.520 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.782 0.081 3.112 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.850 -0.877 4.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.065 1.062 5.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.484 -0.341 6.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.449 0.587 5.056 1.00 0.00 H new ATOM 150 N LEU A 11 -4.086 -3.534 0.913 1.00 0.00 N ATOM 151 CA LEU A 11 -2.933 -4.245 0.394 1.00 0.00 C ATOM 152 C LEU A 11 -2.943 -5.717 0.807 1.00 0.00 C ATOM 153 O LEU A 11 -3.442 -6.047 1.892 1.00 0.00 O ATOM 154 CB LEU A 11 -1.640 -3.506 0.779 1.00 0.00 C ATOM 155 CG LEU A 11 -1.272 -2.362 -0.184 1.00 0.00 C ATOM 156 CD1 LEU A 11 -0.782 -2.894 -1.532 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.429 -1.384 -0.419 1.00 0.00 C ATOM 0 H LEU A 11 -3.834 -2.667 1.388 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.982 -4.255 -0.695 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.749 -3.101 1.785 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.818 -4.222 0.810 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.464 -1.819 0.307 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.532 -2.057 -2.184 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.103 -3.512 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.567 -3.492 -1.994 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.109 -0.600 -1.106 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.276 -1.919 -0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.725 -0.936 0.530 1.00 0.00 H new ATOM 169 N PRO A 12 -2.384 -6.593 -0.043 1.00 0.00 N ATOM 170 CA PRO A 12 -2.370 -8.020 0.200 1.00 0.00 C ATOM 171 C PRO A 12 -1.580 -8.424 1.436 1.00 0.00 C ATOM 172 O PRO A 12 -0.823 -7.614 1.980 1.00 0.00 O ATOM 173 CB PRO A 12 -1.804 -8.647 -1.069 1.00 0.00 C ATOM 174 CG PRO A 12 -1.091 -7.538 -1.818 1.00 0.00 C ATOM 175 CD PRO A 12 -1.760 -6.273 -1.320 1.00 0.00 C ATOM 0 HA PRO A 12 -3.378 -8.374 0.415 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.115 -9.457 -0.827 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.600 -9.076 -1.678 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.022 -7.535 -1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.201 -7.650 -2.897 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.030 -5.472 -1.202 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.504 -5.923 -2.036 1.00 0.00 H new ATOM 183 N PRO A 13 -1.720 -9.688 1.868 1.00 0.00 N ATOM 184 CA PRO A 13 -1.016 -10.185 3.031 1.00 0.00 C ATOM 185 C PRO A 13 0.483 -10.131 2.766 1.00 0.00 C ATOM 186 O PRO A 13 0.993 -10.782 1.847 1.00 0.00 O ATOM 187 CB PRO A 13 -1.543 -11.593 3.278 1.00 0.00 C ATOM 188 CG PRO A 13 -2.124 -12.023 1.941 1.00 0.00 C ATOM 189 CD PRO A 13 -2.574 -10.726 1.297 1.00 0.00 C ATOM 0 HA PRO A 13 -1.183 -9.586 3.926 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.746 -12.264 3.599 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.301 -11.601 4.061 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.380 -12.534 1.330 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.958 -12.713 2.072 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.468 -10.769 0.213 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.625 -10.528 1.507 1.00 0.00 H new ATOM 197 N GLY A 14 1.169 -9.351 3.595 1.00 0.00 N ATOM 198 CA GLY A 14 2.596 -9.102 3.569 1.00 0.00 C ATOM 199 C GLY A 14 2.895 -7.669 3.159 1.00 0.00 C ATOM 200 O GLY A 14 3.852 -7.070 3.641 1.00 0.00 O ATOM 0 H GLY A 14 0.707 -8.845 4.351 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.020 -9.298 4.554 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.076 -9.790 2.873 1.00 0.00 H new ATOM 204 N TRP A 15 2.038 -7.057 2.348 1.00 0.00 N ATOM 205 CA TRP A 15 2.246 -5.696 1.891 1.00 0.00 C ATOM 206 C TRP A 15 1.515 -4.702 2.793 1.00 0.00 C ATOM 207 O TRP A 15 0.419 -4.964 3.305 1.00 0.00 O ATOM 208 CB TRP A 15 1.773 -5.592 0.450 1.00 0.00 C ATOM 209 CG TRP A 15 2.633 -6.342 -0.514 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.527 -7.642 -0.866 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.767 -5.826 -1.259 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.462 -7.930 -1.838 1.00 0.00 N ATOM 213 CE2 TRP A 15 4.255 -6.843 -2.127 1.00 0.00 C ATOM 214 CE3 TRP A 15 4.395 -4.570 -1.307 1.00 0.00 C ATOM 215 CZ2 TRP A 15 5.312 -6.619 -3.021 1.00 0.00 C ATOM 216 CZ3 TRP A 15 5.435 -4.325 -2.218 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.902 -5.345 -3.068 1.00 0.00 C ATOM 0 H TRP A 15 1.186 -7.491 1.993 1.00 0.00 H new ATOM 0 HA TRP A 15 3.306 -5.447 1.940 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.752 -5.968 0.383 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.746 -4.542 0.160 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.821 -8.346 -0.451 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.555 -8.840 -2.289 1.00 0.00 H new ATOM 0 HE3 TRP A 15 4.075 -3.786 -0.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.666 -7.412 -3.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.882 -3.343 -2.267 1.00 0.00 H new ATOM 0 HH2 TRP A 15 6.712 -5.149 -3.755 1.00 0.00 H new ATOM 228 N GLU A 16 2.088 -3.512 2.888 1.00 0.00 N ATOM 229 CA GLU A 16 1.644 -2.379 3.674 1.00 0.00 C ATOM 230 C GLU A 16 1.835 -1.106 2.861 1.00 0.00 C ATOM 231 O GLU A 16 2.912 -0.876 2.314 1.00 0.00 O ATOM 232 CB GLU A 16 2.520 -2.294 4.941 1.00 0.00 C ATOM 233 CG GLU A 16 1.917 -3.072 6.112 1.00 0.00 C ATOM 234 CD GLU A 16 0.758 -2.269 6.706 1.00 0.00 C ATOM 235 OE1 GLU A 16 -0.393 -2.415 6.233 1.00 0.00 O ATOM 236 OE2 GLU A 16 1.016 -1.346 7.510 1.00 0.00 O ATOM 0 H GLU A 16 2.944 -3.300 2.375 1.00 0.00 H new ATOM 0 HA GLU A 16 0.594 -2.494 3.942 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.514 -2.684 4.721 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.644 -1.249 5.226 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.564 -4.046 5.774 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.676 -3.254 6.873 1.00 0.00 H new ATOM 243 N LYS A 17 0.786 -0.296 2.734 1.00 0.00 N ATOM 244 CA LYS A 17 0.806 0.973 2.030 1.00 0.00 C ATOM 245 C LYS A 17 1.339 2.029 2.986 1.00 0.00 C ATOM 246 O LYS A 17 0.652 2.379 3.946 1.00 0.00 O ATOM 247 CB LYS A 17 -0.617 1.313 1.592 1.00 0.00 C ATOM 248 CG LYS A 17 -0.720 2.670 0.880 1.00 0.00 C ATOM 249 CD LYS A 17 -2.173 3.013 0.488 1.00 0.00 C ATOM 250 CE LYS A 17 -2.891 3.859 1.558 1.00 0.00 C ATOM 251 NZ LYS A 17 -3.761 3.088 2.475 1.00 0.00 N ATOM 0 H LYS A 17 -0.127 -0.517 3.132 1.00 0.00 H new ATOM 0 HA LYS A 17 1.442 0.927 1.146 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.982 0.531 0.926 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.269 1.317 2.466 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.327 3.451 1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.097 2.657 -0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.172 3.555 -0.458 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.729 2.090 0.326 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.141 4.386 2.148 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.494 4.617 1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.203 3.734 3.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.502 2.605 1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.191 2.382 2.983 1.00 0.00 H new ATOM 265 N ARG A 18 2.545 2.531 2.751 1.00 0.00 N ATOM 266 CA ARG A 18 3.161 3.556 3.588 1.00 0.00 C ATOM 267 C ARG A 18 3.478 4.748 2.706 1.00 0.00 C ATOM 268 O ARG A 18 3.135 4.792 1.527 1.00 0.00 O ATOM 269 CB ARG A 18 4.427 2.999 4.266 1.00 0.00 C ATOM 270 CG ARG A 18 4.165 1.759 5.139 1.00 0.00 C ATOM 271 CD ARG A 18 3.685 2.229 6.513 1.00 0.00 C ATOM 272 NE ARG A 18 3.162 1.130 7.345 1.00 0.00 N ATOM 273 CZ ARG A 18 3.533 0.771 8.584 1.00 0.00 C ATOM 274 NH1 ARG A 18 4.493 1.397 9.264 1.00 0.00 N ATOM 275 NH2 ARG A 18 2.907 -0.244 9.160 1.00 0.00 N ATOM 0 H ARG A 18 3.129 2.237 1.968 1.00 0.00 H new ATOM 0 HA ARG A 18 2.483 3.865 4.384 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.158 2.744 3.498 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.872 3.780 4.883 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.415 1.119 4.674 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.074 1.165 5.237 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.511 2.712 7.035 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.907 2.981 6.383 1.00 0.00 H new ATOM 0 HE ARG A 18 2.421 0.569 6.924 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.982 2.188 8.845 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.738 1.086 10.204 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.162 -0.733 8.663 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.169 -0.537 10.101 1.00 0.00 H new ATOM 289 N MET A 19 4.107 5.757 3.290 1.00 0.00 N ATOM 290 CA MET A 19 4.505 6.965 2.621 1.00 0.00 C ATOM 291 C MET A 19 5.976 7.201 2.943 1.00 0.00 C ATOM 292 O MET A 19 6.423 7.023 4.083 1.00 0.00 O ATOM 293 CB MET A 19 3.593 8.119 3.042 1.00 0.00 C ATOM 294 CG MET A 19 3.838 9.282 2.088 1.00 0.00 C ATOM 295 SD MET A 19 2.924 10.795 2.436 1.00 0.00 S ATOM 296 CE MET A 19 3.781 11.303 3.945 1.00 0.00 C ATOM 0 H MET A 19 4.359 5.747 4.278 1.00 0.00 H new ATOM 0 HA MET A 19 4.400 6.887 1.539 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.548 7.811 3.008 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.804 8.417 4.069 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.903 9.514 2.096 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.591 8.956 1.078 1.00 0.00 H new ATOM 0 HE1 MET A 19 3.659 12.377 4.089 1.00 0.00 H new ATOM 0 HE2 MET A 19 3.360 10.773 4.799 1.00 0.00 H new ATOM 0 HE3 MET A 19 4.841 11.066 3.858 1.00 0.00 H new ATOM 306 N GLU A 20 6.728 7.548 1.908 1.00 0.00 N ATOM 307 CA GLU A 20 8.149 7.828 1.955 1.00 0.00 C ATOM 308 C GLU A 20 8.367 9.143 2.678 1.00 0.00 C ATOM 309 O GLU A 20 7.823 10.154 2.245 1.00 0.00 O ATOM 310 CB GLU A 20 8.678 7.992 0.528 1.00 0.00 C ATOM 311 CG GLU A 20 8.818 6.707 -0.277 1.00 0.00 C ATOM 312 CD GLU A 20 10.033 5.872 0.132 1.00 0.00 C ATOM 313 OE1 GLU A 20 10.321 5.708 1.338 1.00 0.00 O ATOM 314 OE2 GLU A 20 10.801 5.436 -0.756 1.00 0.00 O ATOM 0 H GLU A 20 6.341 7.646 0.969 1.00 0.00 H new ATOM 0 HA GLU A 20 8.662 7.012 2.464 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.012 8.666 -0.011 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.653 8.477 0.575 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.915 6.108 -0.154 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.895 6.955 -1.336 1.00 0.00 H new ATOM 321 N ARG A 21 9.123 9.171 3.775 1.00 0.00 N ATOM 322 CA ARG A 21 9.363 10.434 4.474 1.00 0.00 C ATOM 323 C ARG A 21 10.348 11.346 3.731 1.00 0.00 C ATOM 324 O ARG A 21 10.466 12.505 4.118 1.00 0.00 O ATOM 325 CB ARG A 21 9.790 10.185 5.928 1.00 0.00 C ATOM 326 CG ARG A 21 8.585 9.944 6.858 1.00 0.00 C ATOM 327 CD ARG A 21 8.017 8.524 6.823 1.00 0.00 C ATOM 328 NE ARG A 21 8.940 7.567 7.453 1.00 0.00 N ATOM 329 CZ ARG A 21 8.946 6.241 7.279 1.00 0.00 C ATOM 330 NH1 ARG A 21 8.163 5.660 6.369 1.00 0.00 N ATOM 331 NH2 ARG A 21 9.738 5.495 8.035 1.00 0.00 N ATOM 0 H ARG A 21 9.571 8.355 4.192 1.00 0.00 H new ATOM 0 HA ARG A 21 8.416 10.974 4.493 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.454 9.322 5.967 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.359 11.042 6.289 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.882 10.175 7.881 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.793 10.643 6.590 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.057 8.501 7.338 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.832 8.229 5.790 1.00 0.00 H new ATOM 0 HE ARG A 21 9.643 7.952 8.083 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.545 6.229 5.790 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.182 4.647 6.252 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.333 5.933 8.738 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.753 4.482 7.914 1.00 0.00 H new ATOM 345 N SER A 22 11.037 10.869 2.690 1.00 0.00 N ATOM 346 CA SER A 22 11.995 11.653 1.917 1.00 0.00 C ATOM 347 C SER A 22 11.310 12.823 1.200 1.00 0.00 C ATOM 348 O SER A 22 11.808 13.950 1.198 1.00 0.00 O ATOM 349 CB SER A 22 12.709 10.713 0.935 1.00 0.00 C ATOM 350 OG SER A 22 11.788 9.887 0.234 1.00 0.00 O ATOM 0 H SER A 22 10.940 9.909 2.358 1.00 0.00 H new ATOM 0 HA SER A 22 12.732 12.100 2.584 1.00 0.00 H new ATOM 0 HB2 SER A 22 13.286 11.302 0.222 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.417 10.088 1.479 1.00 0.00 H new ATOM 0 HG SER A 22 12.276 9.303 -0.383 1.00 0.00 H new ATOM 356 N SER A 23 10.187 12.554 0.533 1.00 0.00 N ATOM 357 CA SER A 23 9.404 13.549 -0.186 1.00 0.00 C ATOM 358 C SER A 23 7.901 13.428 0.047 1.00 0.00 C ATOM 359 O SER A 23 7.175 14.351 -0.315 1.00 0.00 O ATOM 360 CB SER A 23 9.758 13.510 -1.665 1.00 0.00 C ATOM 361 OG SER A 23 11.026 14.119 -1.855 1.00 0.00 O ATOM 0 H SER A 23 9.791 11.616 0.479 1.00 0.00 H new ATOM 0 HA SER A 23 9.670 14.526 0.218 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.779 12.480 -2.020 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.999 14.032 -2.247 1.00 0.00 H new ATOM 0 HG SER A 23 11.429 14.315 -0.983 1.00 0.00 H new ATOM 367 N GLY A 24 7.406 12.350 0.653 1.00 0.00 N ATOM 368 CA GLY A 24 5.991 12.187 0.921 1.00 0.00 C ATOM 369 C GLY A 24 5.312 11.555 -0.271 1.00 0.00 C ATOM 370 O GLY A 24 4.416 12.176 -0.852 1.00 0.00 O ATOM 0 H GLY A 24 7.980 11.569 0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.849 11.564 1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.539 13.155 1.137 1.00 0.00 H new ATOM 374 N ARG A 25 5.726 10.344 -0.658 1.00 0.00 N ATOM 375 CA ARG A 25 5.139 9.658 -1.802 1.00 0.00 C ATOM 376 C ARG A 25 4.615 8.330 -1.297 1.00 0.00 C ATOM 377 O ARG A 25 5.313 7.663 -0.533 1.00 0.00 O ATOM 378 CB ARG A 25 6.197 9.527 -2.903 1.00 0.00 C ATOM 379 CG ARG A 25 5.571 9.238 -4.278 1.00 0.00 C ATOM 380 CD ARG A 25 4.953 10.475 -4.951 1.00 0.00 C ATOM 381 NE ARG A 25 3.511 10.604 -4.678 1.00 0.00 N ATOM 382 CZ ARG A 25 2.833 11.672 -4.245 1.00 0.00 C ATOM 383 NH1 ARG A 25 3.417 12.850 -4.056 1.00 0.00 N ATOM 384 NH2 ARG A 25 1.546 11.552 -3.967 1.00 0.00 N ATOM 0 H ARG A 25 6.467 9.822 -0.191 1.00 0.00 H new ATOM 0 HA ARG A 25 4.308 10.205 -2.247 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.779 10.447 -2.957 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.890 8.726 -2.645 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.335 8.822 -4.935 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.801 8.475 -4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.467 11.370 -4.601 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.112 10.416 -6.028 1.00 0.00 H new ATOM 0 HE ARG A 25 2.955 9.765 -4.841 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.414 12.961 -4.242 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.869 13.644 -3.725 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.081 10.652 -4.084 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.018 12.360 -3.636 1.00 0.00 H new ATOM 398 N VAL A 26 3.354 8.024 -1.581 1.00 0.00 N ATOM 399 CA VAL A 26 2.747 6.777 -1.130 1.00 0.00 C ATOM 400 C VAL A 26 3.327 5.646 -1.963 1.00 0.00 C ATOM 401 O VAL A 26 3.600 5.832 -3.148 1.00 0.00 O ATOM 402 CB VAL A 26 1.211 6.824 -1.189 1.00 0.00 C ATOM 403 CG1 VAL A 26 0.593 5.617 -0.465 1.00 0.00 C ATOM 404 CG2 VAL A 26 0.689 8.091 -0.502 1.00 0.00 C ATOM 0 H VAL A 26 2.731 8.623 -2.122 1.00 0.00 H new ATOM 0 HA VAL A 26 2.983 6.611 -0.079 1.00 0.00 H new ATOM 0 HB VAL A 26 0.929 6.812 -2.242 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.494 5.676 -0.522 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.932 4.696 -0.939 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.902 5.622 0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.400 8.110 -0.552 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.004 8.095 0.541 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.091 8.970 -1.006 1.00 0.00 H new ATOM 414 N TYR A 27 3.532 4.494 -1.338 1.00 0.00 N ATOM 415 CA TYR A 27 4.088 3.307 -1.959 1.00 0.00 C ATOM 416 C TYR A 27 3.611 2.088 -1.187 1.00 0.00 C ATOM 417 O TYR A 27 2.825 2.227 -0.248 1.00 0.00 O ATOM 418 CB TYR A 27 5.620 3.404 -1.977 1.00 0.00 C ATOM 419 CG TYR A 27 6.311 3.217 -0.637 1.00 0.00 C ATOM 420 CD1 TYR A 27 6.214 4.190 0.377 1.00 0.00 C ATOM 421 CD2 TYR A 27 7.084 2.065 -0.422 1.00 0.00 C ATOM 422 CE1 TYR A 27 6.938 4.045 1.575 1.00 0.00 C ATOM 423 CE2 TYR A 27 7.795 1.899 0.774 1.00 0.00 C ATOM 424 CZ TYR A 27 7.776 2.919 1.751 1.00 0.00 C ATOM 425 OH TYR A 27 8.598 2.828 2.827 1.00 0.00 O ATOM 0 H TYR A 27 3.307 4.360 -0.352 1.00 0.00 H new ATOM 0 HA TYR A 27 3.752 3.218 -2.992 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.004 2.656 -2.670 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.899 4.380 -2.375 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.580 5.053 0.234 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.131 1.301 -1.184 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.854 4.788 2.354 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.356 0.993 0.948 1.00 0.00 H new ATOM 0 HH TYR A 27 9.099 1.987 2.785 1.00 0.00 H new ATOM 435 N TYR A 28 4.055 0.902 -1.597 1.00 0.00 N ATOM 436 CA TYR A 28 3.722 -0.361 -0.959 1.00 0.00 C ATOM 437 C TYR A 28 5.033 -0.976 -0.502 1.00 0.00 C ATOM 438 O TYR A 28 6.034 -0.880 -1.203 1.00 0.00 O ATOM 439 CB TYR A 28 2.948 -1.258 -1.924 1.00 0.00 C ATOM 440 CG TYR A 28 1.761 -0.544 -2.538 1.00 0.00 C ATOM 441 CD1 TYR A 28 0.801 0.061 -1.706 1.00 0.00 C ATOM 442 CD2 TYR A 28 1.652 -0.417 -3.932 1.00 0.00 C ATOM 443 CE1 TYR A 28 -0.272 0.779 -2.257 1.00 0.00 C ATOM 444 CE2 TYR A 28 0.579 0.294 -4.492 1.00 0.00 C ATOM 445 CZ TYR A 28 -0.387 0.898 -3.661 1.00 0.00 C ATOM 446 OH TYR A 28 -1.401 1.594 -4.242 1.00 0.00 O ATOM 0 H TYR A 28 4.671 0.794 -2.403 1.00 0.00 H new ATOM 0 HA TYR A 28 3.067 -0.223 -0.099 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.615 -1.598 -2.716 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.602 -2.146 -1.395 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.891 -0.028 -0.633 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.395 -0.867 -4.574 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.006 1.238 -1.612 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.493 0.379 -5.565 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.305 1.560 -5.217 1.00 0.00 H new ATOM 456 N PHE A 29 5.049 -1.601 0.670 1.00 0.00 N ATOM 457 CA PHE A 29 6.211 -2.233 1.282 1.00 0.00 C ATOM 458 C PHE A 29 5.815 -3.624 1.750 1.00 0.00 C ATOM 459 O PHE A 29 4.797 -3.753 2.420 1.00 0.00 O ATOM 460 CB PHE A 29 6.680 -1.382 2.471 1.00 0.00 C ATOM 461 CG PHE A 29 7.895 -1.938 3.181 1.00 0.00 C ATOM 462 CD1 PHE A 29 7.747 -2.985 4.114 1.00 0.00 C ATOM 463 CD2 PHE A 29 9.177 -1.436 2.883 1.00 0.00 C ATOM 464 CE1 PHE A 29 8.882 -3.528 4.734 1.00 0.00 C ATOM 465 CE2 PHE A 29 10.307 -1.969 3.523 1.00 0.00 C ATOM 466 CZ PHE A 29 10.154 -3.015 4.446 1.00 0.00 C ATOM 0 H PHE A 29 4.212 -1.684 1.246 1.00 0.00 H new ATOM 0 HA PHE A 29 7.027 -2.312 0.564 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.906 -0.376 2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.862 -1.293 3.186 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.765 -3.367 4.350 1.00 0.00 H new ATOM 0 HD2 PHE A 29 9.291 -0.640 2.162 1.00 0.00 H new ATOM 0 HE1 PHE A 29 8.775 -4.343 5.435 1.00 0.00 H new ATOM 0 HE2 PHE A 29 11.289 -1.576 3.306 1.00 0.00 H new ATOM 0 HZ PHE A 29 11.023 -3.428 4.938 1.00 0.00 H new ATOM 476 N ASN A 30 6.571 -4.652 1.384 1.00 0.00 N ATOM 477 CA ASN A 30 6.316 -6.034 1.776 1.00 0.00 C ATOM 478 C ASN A 30 7.166 -6.393 2.987 1.00 0.00 C ATOM 479 O ASN A 30 8.385 -6.507 2.862 1.00 0.00 O ATOM 480 CB ASN A 30 6.627 -7.004 0.641 1.00 0.00 C ATOM 481 CG ASN A 30 6.007 -8.372 0.893 1.00 0.00 C ATOM 482 OD1 ASN A 30 5.646 -8.715 2.010 1.00 0.00 O ATOM 483 ND2 ASN A 30 5.877 -9.179 -0.138 1.00 0.00 N ATOM 0 H ASN A 30 7.396 -4.547 0.794 1.00 0.00 H new ATOM 0 HA ASN A 30 5.257 -6.119 2.022 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.250 -6.600 -0.299 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.707 -7.107 0.534 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.470 -10.106 -0.012 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.183 -8.878 -1.063 1.00 0.00 H new ATOM 490 N HIS A 31 6.557 -6.561 4.157 1.00 0.00 N ATOM 491 CA HIS A 31 7.267 -6.908 5.382 1.00 0.00 C ATOM 492 C HIS A 31 7.805 -8.335 5.388 1.00 0.00 C ATOM 493 O HIS A 31 8.612 -8.675 6.252 1.00 0.00 O ATOM 494 CB HIS A 31 6.365 -6.701 6.600 1.00 0.00 C ATOM 495 CG HIS A 31 5.277 -7.734 6.762 1.00 0.00 C ATOM 496 ND1 HIS A 31 5.427 -9.020 7.231 1.00 0.00 N ATOM 497 CD2 HIS A 31 3.949 -7.536 6.525 1.00 0.00 C ATOM 498 CE1 HIS A 31 4.208 -9.574 7.277 1.00 0.00 C ATOM 499 NE2 HIS A 31 3.258 -8.695 6.902 1.00 0.00 N ATOM 0 H HIS A 31 5.550 -6.459 4.282 1.00 0.00 H new ATOM 0 HA HIS A 31 8.127 -6.240 5.430 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.984 -6.701 7.497 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.904 -5.716 6.531 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.506 -6.640 6.117 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.012 -10.593 7.576 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.249 -8.842 6.894 1.00 0.00 H new ATOM 507 N ILE A 32 7.351 -9.166 4.456 1.00 0.00 N ATOM 508 CA ILE A 32 7.771 -10.555 4.361 1.00 0.00 C ATOM 509 C ILE A 32 9.219 -10.617 3.894 1.00 0.00 C ATOM 510 O ILE A 32 10.006 -11.400 4.423 1.00 0.00 O ATOM 511 CB ILE A 32 6.851 -11.346 3.394 1.00 0.00 C ATOM 512 CG1 ILE A 32 5.398 -11.372 3.911 1.00 0.00 C ATOM 513 CG2 ILE A 32 7.343 -12.786 3.159 1.00 0.00 C ATOM 514 CD1 ILE A 32 4.421 -12.028 2.926 1.00 0.00 C ATOM 0 H ILE A 32 6.677 -8.891 3.742 1.00 0.00 H new ATOM 0 HA ILE A 32 7.692 -11.016 5.346 1.00 0.00 H new ATOM 0 HB ILE A 32 6.886 -10.822 2.439 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.365 -11.910 4.859 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.072 -10.352 4.112 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.664 -13.295 2.475 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.343 -12.763 2.727 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.370 -13.321 4.108 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.416 -12.015 3.348 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.427 -11.477 1.986 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.725 -13.059 2.744 1.00 0.00 H new ATOM 526 N THR A 33 9.569 -9.838 2.867 1.00 0.00 N ATOM 527 CA THR A 33 10.912 -9.855 2.309 1.00 0.00 C ATOM 528 C THR A 33 11.580 -8.483 2.279 1.00 0.00 C ATOM 529 O THR A 33 12.656 -8.376 1.685 1.00 0.00 O ATOM 530 CB THR A 33 10.846 -10.639 0.982 1.00 0.00 C ATOM 531 OG1 THR A 33 12.128 -11.042 0.552 1.00 0.00 O ATOM 532 CG2 THR A 33 10.149 -9.880 -0.144 1.00 0.00 C ATOM 0 H THR A 33 8.933 -9.187 2.407 1.00 0.00 H new ATOM 0 HA THR A 33 11.607 -10.384 2.961 1.00 0.00 H new ATOM 0 HB THR A 33 10.242 -11.518 1.205 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.777 -10.336 0.753 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.141 -10.493 -1.045 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.124 -9.653 0.150 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.684 -8.951 -0.342 1.00 0.00 H new ATOM 540 N ASN A 34 10.998 -7.467 2.933 1.00 0.00 N ATOM 541 CA ASN A 34 11.523 -6.087 2.974 1.00 0.00 C ATOM 542 C ASN A 34 11.457 -5.451 1.574 1.00 0.00 C ATOM 543 O ASN A 34 12.247 -4.567 1.231 1.00 0.00 O ATOM 544 CB ASN A 34 12.945 -6.063 3.580 1.00 0.00 C ATOM 545 CG ASN A 34 13.421 -4.747 4.199 1.00 0.00 C ATOM 546 OD1 ASN A 34 14.038 -4.745 5.257 1.00 0.00 O ATOM 547 ND2 ASN A 34 13.264 -3.604 3.560 1.00 0.00 N ATOM 0 H ASN A 34 10.132 -7.580 3.460 1.00 0.00 H new ATOM 0 HA ASN A 34 10.897 -5.480 3.628 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.998 -6.835 4.347 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.650 -6.342 2.797 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.653 -2.745 3.949 1.00 0.00 H new ATOM 0 HD22 ASN A 34 12.754 -3.579 2.677 1.00 0.00 H new ATOM 554 N ALA A 35 10.605 -5.981 0.697 1.00 0.00 N ATOM 555 CA ALA A 35 10.443 -5.470 -0.655 1.00 0.00 C ATOM 556 C ALA A 35 9.548 -4.232 -0.609 1.00 0.00 C ATOM 557 O ALA A 35 9.031 -3.857 0.441 1.00 0.00 O ATOM 558 CB ALA A 35 9.881 -6.574 -1.557 1.00 0.00 C ATOM 0 H ALA A 35 10.007 -6.780 0.910 1.00 0.00 H new ATOM 0 HA ALA A 35 11.402 -5.171 -1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.760 -6.190 -2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.569 -7.419 -1.569 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.914 -6.899 -1.174 1.00 0.00 H new ATOM 564 N SER A 36 9.375 -3.573 -1.742 1.00 0.00 N ATOM 565 CA SER A 36 8.563 -2.395 -1.913 1.00 0.00 C ATOM 566 C SER A 36 8.313 -2.142 -3.388 1.00 0.00 C ATOM 567 O SER A 36 9.161 -2.477 -4.215 1.00 0.00 O ATOM 568 CB SER A 36 9.264 -1.200 -1.268 1.00 0.00 C ATOM 569 OG SER A 36 10.252 -0.594 -2.077 1.00 0.00 O ATOM 0 H SER A 36 9.824 -3.866 -2.610 1.00 0.00 H new ATOM 0 HA SER A 36 7.598 -2.543 -1.428 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.515 -0.452 -1.009 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.725 -1.525 -0.335 1.00 0.00 H new ATOM 0 HG SER A 36 10.651 0.161 -1.596 1.00 0.00 H new ATOM 575 N GLN A 37 7.162 -1.572 -3.731 1.00 0.00 N ATOM 576 CA GLN A 37 6.809 -1.233 -5.093 1.00 0.00 C ATOM 577 C GLN A 37 5.742 -0.139 -5.057 1.00 0.00 C ATOM 578 O GLN A 37 5.112 0.098 -4.031 1.00 0.00 O ATOM 579 CB GLN A 37 6.284 -2.454 -5.891 1.00 0.00 C ATOM 580 CG GLN A 37 7.391 -3.315 -6.523 1.00 0.00 C ATOM 581 CD GLN A 37 6.853 -4.242 -7.612 1.00 0.00 C ATOM 582 OE1 GLN A 37 6.557 -5.411 -7.378 1.00 0.00 O ATOM 583 NE2 GLN A 37 6.720 -3.777 -8.843 1.00 0.00 N ATOM 0 H GLN A 37 6.439 -1.331 -3.053 1.00 0.00 H new ATOM 0 HA GLN A 37 7.708 -0.886 -5.603 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.687 -3.079 -5.227 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.619 -2.101 -6.679 1.00 0.00 H new ATOM 0 HG2 GLN A 37 8.156 -2.665 -6.947 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.873 -3.910 -5.747 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.962 -2.808 -9.051 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.375 -4.387 -9.584 1.00 0.00 H new ATOM 592 N TRP A 38 5.506 0.504 -6.196 1.00 0.00 N ATOM 593 CA TRP A 38 4.512 1.559 -6.372 1.00 0.00 C ATOM 594 C TRP A 38 3.270 0.997 -7.071 1.00 0.00 C ATOM 595 O TRP A 38 2.187 1.565 -6.939 1.00 0.00 O ATOM 596 CB TRP A 38 5.111 2.723 -7.164 1.00 0.00 C ATOM 597 CG TRP A 38 6.479 3.152 -6.743 1.00 0.00 C ATOM 598 CD1 TRP A 38 7.623 2.592 -7.185 1.00 0.00 C ATOM 599 CD2 TRP A 38 6.877 4.194 -5.806 1.00 0.00 C ATOM 600 NE1 TRP A 38 8.695 3.199 -6.571 1.00 0.00 N ATOM 601 CE2 TRP A 38 8.299 4.205 -5.722 1.00 0.00 C ATOM 602 CE3 TRP A 38 6.186 5.130 -5.015 1.00 0.00 C ATOM 603 CZ2 TRP A 38 9.001 5.108 -4.908 1.00 0.00 C ATOM 604 CZ3 TRP A 38 6.876 6.021 -4.173 1.00 0.00 C ATOM 605 CH2 TRP A 38 8.280 6.023 -4.127 1.00 0.00 C ATOM 0 H TRP A 38 6.020 0.298 -7.053 1.00 0.00 H new ATOM 0 HA TRP A 38 4.212 1.936 -5.394 1.00 0.00 H new ATOM 0 HB2 TRP A 38 5.145 2.444 -8.217 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.440 3.578 -7.083 1.00 0.00 H new ATOM 0 HD1 TRP A 38 7.688 1.792 -7.908 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.667 2.934 -6.727 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.107 5.165 -5.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.081 5.098 -4.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.320 6.711 -3.555 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.801 6.725 -3.494 1.00 0.00 H new ATOM 616 N GLU A 39 3.418 -0.066 -7.868 1.00 0.00 N ATOM 617 CA GLU A 39 2.301 -0.711 -8.551 1.00 0.00 C ATOM 618 C GLU A 39 1.638 -1.621 -7.515 1.00 0.00 C ATOM 619 O GLU A 39 2.330 -2.200 -6.671 1.00 0.00 O ATOM 620 CB GLU A 39 2.773 -1.483 -9.797 1.00 0.00 C ATOM 621 CG GLU A 39 3.665 -2.702 -9.499 1.00 0.00 C ATOM 622 CD GLU A 39 4.310 -3.302 -10.758 1.00 0.00 C ATOM 623 OE1 GLU A 39 4.828 -2.534 -11.608 1.00 0.00 O ATOM 624 OE2 GLU A 39 4.409 -4.545 -10.876 1.00 0.00 O ATOM 0 H GLU A 39 4.321 -0.502 -8.056 1.00 0.00 H new ATOM 0 HA GLU A 39 1.586 0.021 -8.927 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.898 -1.818 -10.353 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.321 -0.799 -10.446 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.449 -2.408 -8.801 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.069 -3.468 -9.004 1.00 0.00 H new ATOM 631 N ARG A 40 0.312 -1.753 -7.554 1.00 0.00 N ATOM 632 CA ARG A 40 -0.408 -2.588 -6.598 1.00 0.00 C ATOM 633 C ARG A 40 0.024 -4.056 -6.722 1.00 0.00 C ATOM 634 O ARG A 40 -0.149 -4.626 -7.801 1.00 0.00 O ATOM 635 CB ARG A 40 -1.924 -2.450 -6.764 1.00 0.00 C ATOM 636 CG ARG A 40 -2.442 -1.181 -6.078 1.00 0.00 C ATOM 637 CD ARG A 40 -3.933 -0.964 -6.356 1.00 0.00 C ATOM 638 NE ARG A 40 -4.780 -1.941 -5.654 1.00 0.00 N ATOM 639 CZ ARG A 40 -5.334 -3.057 -6.139 1.00 0.00 C ATOM 640 NH1 ARG A 40 -5.069 -3.470 -7.376 1.00 0.00 N ATOM 641 NH2 ARG A 40 -6.159 -3.745 -5.362 1.00 0.00 N ATOM 0 H ARG A 40 -0.285 -1.290 -8.240 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.153 -2.240 -5.597 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.176 -2.422 -7.824 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.420 -3.324 -6.341 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.278 -1.254 -5.003 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.876 -0.319 -6.429 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.214 0.044 -6.050 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.114 -1.034 -7.429 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.969 -1.741 -4.672 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.435 -2.933 -7.968 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.499 -4.324 -7.732 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.359 -3.420 -4.416 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.594 -4.600 -5.710 1.00 0.00 H new ATOM 655 N PRO A 41 0.557 -4.670 -5.654 1.00 0.00 N ATOM 656 CA PRO A 41 0.998 -6.061 -5.616 1.00 0.00 C ATOM 657 C PRO A 41 -0.180 -7.036 -5.505 1.00 0.00 C ATOM 658 O PRO A 41 -1.348 -6.635 -5.518 1.00 0.00 O ATOM 659 CB PRO A 41 1.882 -6.145 -4.371 1.00 0.00 C ATOM 660 CG PRO A 41 1.258 -5.118 -3.434 1.00 0.00 C ATOM 661 CD PRO A 41 0.786 -4.029 -4.374 1.00 0.00 C ATOM 0 HA PRO A 41 1.521 -6.340 -6.531 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.873 -7.145 -3.937 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.921 -5.905 -4.597 1.00 0.00 H new ATOM 0 HG2 PRO A 41 0.432 -5.543 -2.864 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.982 -4.740 -2.712 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.127 -3.564 -4.003 1.00 0.00 H new ATOM 0 HD3 PRO A 41 1.533 -3.240 -4.462 1.00 0.00 H new ATOM 669 N SER A 42 0.135 -8.324 -5.369 1.00 0.00 N ATOM 670 CA SER A 42 -0.791 -9.430 -5.225 1.00 0.00 C ATOM 671 C SER A 42 -0.113 -10.492 -4.353 1.00 0.00 C ATOM 672 O SER A 42 0.943 -11.020 -4.712 1.00 0.00 O ATOM 673 CB SER A 42 -1.220 -9.959 -6.599 1.00 0.00 C ATOM 674 OG SER A 42 -0.107 -10.298 -7.412 1.00 0.00 O ATOM 0 H SER A 42 1.107 -8.634 -5.357 1.00 0.00 H new ATOM 0 HA SER A 42 -1.712 -9.114 -4.735 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.853 -10.837 -6.468 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.822 -9.205 -7.106 1.00 0.00 H new ATOM 0 HG SER A 42 0.605 -10.673 -6.852 1.00 0.00 H new