USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 297 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 NoAdj-H: A 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Single : A 4 SER OG : rot 84:sc= 1.44 USER MOD Single : A 5 GLN : amide:sc= -1.5 K(o=-1.5,f=-5.7!) USER MOD Single : A 7 THR OG1 : rot 62:sc= 1.25 USER MOD Single : A 9 SER OG : rot 177:sc= 1.06 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0789) USER MOD Single : A 16 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 142:sc= -7.38! (180deg=-10.1!) USER MOD Single : A 23 ASN : amide:sc= -4.64! K(o=-4.6!,f=-1.4) USER MOD Single : A 24 GLN : amide:sc= -0.155 K(o=-0.16,f=-2.1!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.368 K(o=-0.37,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -15.873 14.304 -5.333 1.00 0.00 N ATOM 2 CA PRO A 1 -16.002 12.886 -5.594 1.00 0.00 C ATOM 3 C PRO A 1 -15.327 12.099 -4.479 1.00 0.00 C ATOM 4 O PRO A 1 -14.161 12.332 -4.170 1.00 0.00 O ATOM 5 CB PRO A 1 -15.290 12.668 -6.927 1.00 0.00 C ATOM 6 CG PRO A 1 -14.216 13.755 -6.920 1.00 0.00 C ATOM 7 CD PRO A 1 -14.925 14.921 -6.235 1.00 0.00 C ATOM 0 H2 PRO A 1 -15.572 14.449 -4.369 1.00 0.00 H new ATOM 0 H3 PRO A 1 -16.783 14.754 -5.432 1.00 0.00 H new ATOM 0 HA PRO A 1 -17.039 12.554 -5.635 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -14.855 11.671 -6.995 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -15.970 12.777 -7.771 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -13.327 13.443 -6.372 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -13.894 14.013 -7.929 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -14.218 15.550 -5.695 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -15.429 15.559 -6.962 1.00 0.00 H new ATOM 15 N PRO A 2 -16.065 11.164 -3.876 1.00 0.00 N ATOM 16 CA PRO A 2 -15.592 10.321 -2.799 1.00 0.00 C ATOM 17 C PRO A 2 -14.613 9.294 -3.348 1.00 0.00 C ATOM 18 O PRO A 2 -14.529 9.097 -4.559 1.00 0.00 O ATOM 19 CB PRO A 2 -16.847 9.643 -2.253 1.00 0.00 C ATOM 20 CG PRO A 2 -17.750 9.560 -3.483 1.00 0.00 C ATOM 21 CD PRO A 2 -17.439 10.864 -4.215 1.00 0.00 C ATOM 0 HA PRO A 2 -15.068 10.878 -2.023 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -16.628 8.656 -1.845 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -17.305 10.225 -1.453 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -17.522 8.687 -4.095 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -18.803 9.490 -3.209 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -17.565 10.752 -5.292 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -18.108 11.664 -3.898 1.00 0.00 H new ATOM 29 N LEU A 3 -13.868 8.638 -2.454 1.00 0.00 N ATOM 30 CA LEU A 3 -12.898 7.638 -2.852 1.00 0.00 C ATOM 31 C LEU A 3 -12.309 6.970 -1.618 1.00 0.00 C ATOM 32 O LEU A 3 -11.845 7.649 -0.705 1.00 0.00 O ATOM 33 CB LEU A 3 -11.803 8.295 -3.687 1.00 0.00 C ATOM 34 CG LEU A 3 -10.987 7.217 -4.394 1.00 0.00 C ATOM 35 CD1 LEU A 3 -10.308 6.329 -3.355 1.00 0.00 C ATOM 36 CD2 LEU A 3 -11.910 6.369 -5.264 1.00 0.00 C ATOM 0 H LEU A 3 -13.926 8.789 -1.447 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.386 6.873 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.245 8.970 -4.419 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.156 8.896 -3.049 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.229 7.687 -5.020 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.725 5.559 -3.860 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.648 6.935 -2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.065 5.858 -2.728 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.327 5.599 -5.769 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.669 5.898 -4.639 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.394 7.003 -6.007 1.00 0.00 H new ATOM 48 N SER A 4 -12.327 5.636 -1.593 1.00 0.00 N ATOM 49 CA SER A 4 -11.794 4.886 -0.474 1.00 0.00 C ATOM 50 C SER A 4 -12.433 5.366 0.822 1.00 0.00 C ATOM 51 O SER A 4 -12.094 6.435 1.324 1.00 0.00 O ATOM 52 CB SER A 4 -10.278 5.055 -0.425 1.00 0.00 C ATOM 53 OG SER A 4 -9.674 3.809 -0.160 1.00 0.00 O ATOM 0 H SER A 4 -12.708 5.059 -2.342 1.00 0.00 H new ATOM 0 HA SER A 4 -12.025 3.828 -0.598 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.915 5.453 -1.373 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.006 5.774 0.348 1.00 0.00 H new ATOM 0 HG SER A 4 -9.576 3.308 -0.997 1.00 0.00 H new ATOM 59 N GLN A 5 -13.360 4.572 1.362 1.00 0.00 N ATOM 60 CA GLN A 5 -14.039 4.919 2.594 1.00 0.00 C ATOM 61 C GLN A 5 -14.739 3.693 3.162 1.00 0.00 C ATOM 62 O GLN A 5 -14.162 2.961 3.963 1.00 0.00 O ATOM 63 CB GLN A 5 -15.043 6.036 2.321 1.00 0.00 C ATOM 64 CG GLN A 5 -14.545 7.334 2.952 1.00 0.00 C ATOM 65 CD GLN A 5 -14.069 8.308 1.884 1.00 0.00 C ATOM 66 OE1 GLN A 5 -14.454 8.197 0.723 1.00 0.00 O ATOM 67 NE2 GLN A 5 -13.227 9.266 2.281 1.00 0.00 N ATOM 0 H GLN A 5 -13.653 3.683 0.957 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.313 5.270 3.328 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.173 6.168 1.247 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -16.018 5.771 2.730 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.345 7.790 3.535 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.730 7.118 3.643 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.936 9.317 3.257 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.875 9.947 1.608 1.00 0.00 H new ATOM 76 N GLU A 6 -15.988 3.468 2.744 1.00 0.00 N ATOM 77 CA GLU A 6 -16.755 2.332 3.213 1.00 0.00 C ATOM 78 C GLU A 6 -17.093 1.416 2.045 1.00 0.00 C ATOM 79 O GLU A 6 -18.219 0.936 1.935 1.00 0.00 O ATOM 80 CB GLU A 6 -18.026 2.826 3.898 1.00 0.00 C ATOM 81 CG GLU A 6 -17.659 3.541 5.195 1.00 0.00 C ATOM 82 CD GLU A 6 -18.164 2.766 6.404 1.00 0.00 C ATOM 83 OE1 GLU A 6 -19.256 2.170 6.280 1.00 0.00 O ATOM 84 OE2 GLU A 6 -17.450 2.785 7.430 1.00 0.00 O ATOM 0 H GLU A 6 -16.482 4.064 2.080 1.00 0.00 H new ATOM 0 HA GLU A 6 -16.166 1.764 3.933 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.568 3.503 3.238 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -18.689 1.986 4.108 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.577 3.656 5.258 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -18.087 4.544 5.196 1.00 0.00 H new ATOM 91 N THR A 7 -16.114 1.174 1.171 1.00 0.00 N ATOM 92 CA THR A 7 -16.315 0.317 0.020 1.00 0.00 C ATOM 93 C THR A 7 -14.988 0.071 -0.682 1.00 0.00 C ATOM 94 O THR A 7 -14.240 -0.828 -0.303 1.00 0.00 O ATOM 95 CB THR A 7 -17.316 0.970 -0.930 1.00 0.00 C ATOM 96 OG1 THR A 7 -18.615 0.513 -0.630 1.00 0.00 O ATOM 97 CG2 THR A 7 -16.966 0.601 -2.369 1.00 0.00 C ATOM 0 H THR A 7 -15.175 1.564 1.246 1.00 0.00 H new ATOM 0 HA THR A 7 -16.713 -0.644 0.344 1.00 0.00 H new ATOM 0 HB THR A 7 -17.276 2.053 -0.813 1.00 0.00 H new ATOM 0 HG1 THR A 7 -18.852 0.776 0.284 1.00 0.00 H new ATOM 0 HG21 THR A 7 -17.680 1.067 -3.048 1.00 0.00 H new ATOM 0 HG22 THR A 7 -15.961 0.954 -2.601 1.00 0.00 H new ATOM 0 HG23 THR A 7 -17.006 -0.482 -2.487 1.00 0.00 H new ATOM 105 N PHE A 8 -14.695 0.873 -1.708 1.00 0.00 N ATOM 106 CA PHE A 8 -13.461 0.737 -2.455 1.00 0.00 C ATOM 107 C PHE A 8 -12.288 0.603 -1.495 1.00 0.00 C ATOM 108 O PHE A 8 -11.206 0.173 -1.889 1.00 0.00 O ATOM 109 CB PHE A 8 -13.281 1.951 -3.363 1.00 0.00 C ATOM 110 CG PHE A 8 -14.097 3.148 -2.937 1.00 0.00 C ATOM 111 CD1 PHE A 8 -14.248 3.444 -1.577 1.00 0.00 C ATOM 112 CD2 PHE A 8 -14.705 3.960 -3.902 1.00 0.00 C ATOM 113 CE1 PHE A 8 -15.006 4.553 -1.182 1.00 0.00 C ATOM 114 CE2 PHE A 8 -15.463 5.069 -3.506 1.00 0.00 C ATOM 115 CZ PHE A 8 -15.614 5.365 -2.146 1.00 0.00 C ATOM 0 H PHE A 8 -15.304 1.623 -2.035 1.00 0.00 H new ATOM 0 HA PHE A 8 -13.503 -0.160 -3.073 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.227 2.228 -3.382 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -13.557 1.677 -4.381 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.780 2.817 -0.833 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -14.590 3.731 -4.951 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -15.121 4.782 -0.133 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -15.931 5.696 -4.250 1.00 0.00 H new ATOM 0 HZ PHE A 8 -16.200 6.220 -1.841 1.00 0.00 H new ATOM 125 N SER A 9 -12.505 0.972 -0.230 1.00 0.00 N ATOM 126 CA SER A 9 -11.467 0.890 0.778 1.00 0.00 C ATOM 127 C SER A 9 -11.314 -0.551 1.245 1.00 0.00 C ATOM 128 O SER A 9 -10.210 -0.988 1.564 1.00 0.00 O ATOM 129 CB SER A 9 -11.821 1.803 1.948 1.00 0.00 C ATOM 130 OG SER A 9 -12.978 1.315 2.590 1.00 0.00 O ATOM 0 H SER A 9 -13.396 1.330 0.113 1.00 0.00 H new ATOM 0 HA SER A 9 -10.517 1.217 0.354 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.991 1.847 2.654 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.990 2.819 1.592 1.00 0.00 H new ATOM 0 HG SER A 9 -13.178 1.871 3.372 1.00 0.00 H new ATOM 136 N ASP A 10 -12.425 -1.289 1.283 1.00 0.00 N ATOM 137 CA ASP A 10 -12.409 -2.674 1.710 1.00 0.00 C ATOM 138 C ASP A 10 -11.425 -3.463 0.859 1.00 0.00 C ATOM 139 O ASP A 10 -10.844 -4.441 1.325 1.00 0.00 O ATOM 140 CB ASP A 10 -13.814 -3.257 1.594 1.00 0.00 C ATOM 141 CG ASP A 10 -14.830 -2.170 1.273 1.00 0.00 C ATOM 142 OD1 ASP A 10 -14.803 -1.141 1.982 1.00 0.00 O ATOM 143 OD2 ASP A 10 -15.614 -2.388 0.324 1.00 0.00 O ATOM 0 H ASP A 10 -13.347 -0.941 1.020 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.090 -2.735 2.750 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.832 -4.019 0.815 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.086 -3.750 2.528 1.00 0.00 H new ATOM 148 N LEU A 11 -11.238 -3.037 -0.392 1.00 0.00 N ATOM 149 CA LEU A 11 -10.327 -3.705 -1.300 1.00 0.00 C ATOM 150 C LEU A 11 -8.901 -3.250 -1.028 1.00 0.00 C ATOM 151 O LEU A 11 -8.284 -3.681 -0.056 1.00 0.00 O ATOM 152 CB LEU A 11 -10.727 -3.396 -2.740 1.00 0.00 C ATOM 153 CG LEU A 11 -11.660 -2.188 -2.761 1.00 0.00 C ATOM 154 CD1 LEU A 11 -12.534 -2.199 -1.509 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.833 -0.907 -2.794 1.00 0.00 C ATOM 0 H LEU A 11 -11.712 -2.228 -0.793 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.379 -4.783 -1.145 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.840 -3.194 -3.340 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.222 -4.259 -3.184 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.294 -2.233 -3.647 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.201 -1.337 -1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.125 -3.114 -1.486 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.901 -2.154 -0.623 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.499 -0.044 -2.809 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.199 -0.860 -1.909 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.209 -0.899 -3.688 1.00 0.00 H new ATOM 167 N TRP A 12 -8.376 -2.375 -1.889 1.00 0.00 N ATOM 168 CA TRP A 12 -7.027 -1.868 -1.732 1.00 0.00 C ATOM 169 C TRP A 12 -6.289 -2.677 -0.676 1.00 0.00 C ATOM 170 O TRP A 12 -5.100 -2.953 -0.820 1.00 0.00 O ATOM 171 CB TRP A 12 -7.081 -0.393 -1.344 1.00 0.00 C ATOM 172 CG TRP A 12 -8.217 0.374 -1.941 1.00 0.00 C ATOM 173 CD1 TRP A 12 -9.025 1.223 -1.269 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.691 0.382 -3.322 1.00 0.00 C ATOM 175 NE1 TRP A 12 -9.960 1.752 -2.133 1.00 0.00 N ATOM 176 CE2 TRP A 12 -9.800 1.266 -3.415 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.298 -0.268 -4.506 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.482 1.493 -4.614 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.975 -0.047 -5.714 1.00 0.00 C ATOM 180 CH2 TRP A 12 -10.065 0.831 -5.772 1.00 0.00 C ATOM 0 H TRP A 12 -8.872 -2.007 -2.701 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.488 -1.963 -2.674 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.143 -0.320 -0.258 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.146 0.081 -1.642 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.950 1.452 -0.216 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.681 2.420 -1.859 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.460 -0.949 -4.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.321 2.172 -4.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.653 -0.559 -6.609 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.580 0.995 -6.707 1.00 0.00 H new ATOM 191 N LYS A 13 -6.998 -3.058 0.390 1.00 0.00 N ATOM 192 CA LYS A 13 -6.407 -3.832 1.463 1.00 0.00 C ATOM 193 C LYS A 13 -5.679 -5.040 0.890 1.00 0.00 C ATOM 194 O LYS A 13 -4.991 -5.755 1.615 1.00 0.00 O ATOM 195 CB LYS A 13 -7.499 -4.270 2.434 1.00 0.00 C ATOM 196 CG LYS A 13 -6.868 -4.651 3.770 1.00 0.00 C ATOM 197 CD LYS A 13 -7.540 -5.909 4.311 1.00 0.00 C ATOM 198 CE LYS A 13 -7.748 -5.768 5.817 1.00 0.00 C ATOM 199 NZ LYS A 13 -6.461 -5.654 6.519 1.00 0.00 N ATOM 0 HA LYS A 13 -5.684 -3.220 2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.219 -3.464 2.576 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.047 -5.118 2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.799 -4.823 3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.977 -3.833 4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.497 -6.065 3.814 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.924 -6.783 4.098 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.357 -4.888 6.023 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.297 -6.631 6.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.621 -5.696 7.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.839 -6.437 6.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.012 -4.748 6.275 1.00 0.00 H new ATOM 213 N LEU A 14 -5.832 -5.266 -0.417 1.00 0.00 N ATOM 214 CA LEU A 14 -5.190 -6.383 -1.081 1.00 0.00 C ATOM 215 C LEU A 14 -3.823 -5.960 -1.599 1.00 0.00 C ATOM 216 O LEU A 14 -2.867 -6.730 -1.534 1.00 0.00 O ATOM 217 CB LEU A 14 -6.074 -6.870 -2.225 1.00 0.00 C ATOM 218 CG LEU A 14 -6.522 -5.677 -3.065 1.00 0.00 C ATOM 219 CD1 LEU A 14 -7.471 -4.806 -2.247 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.302 -4.857 -3.474 1.00 0.00 C ATOM 0 H LEU A 14 -6.399 -4.682 -1.032 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.051 -7.200 -0.373 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.527 -7.580 -2.845 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.943 -7.396 -1.829 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.036 -6.033 -3.958 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.791 -3.954 -2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.342 -5.392 -1.955 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.958 -4.449 -1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.621 -4.005 -4.074 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.788 -4.500 -2.582 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.625 -5.479 -4.059 1.00 0.00 H new ATOM 232 N LEU A 15 -3.731 -4.732 -2.114 1.00 0.00 N ATOM 233 CA LEU A 15 -2.484 -4.214 -2.639 1.00 0.00 C ATOM 234 C LEU A 15 -1.597 -3.745 -1.495 1.00 0.00 C ATOM 235 O LEU A 15 -0.421 -3.450 -1.699 1.00 0.00 O ATOM 236 CB LEU A 15 -2.776 -3.066 -3.602 1.00 0.00 C ATOM 237 CG LEU A 15 -2.057 -1.808 -3.126 1.00 0.00 C ATOM 238 CD1 LEU A 15 -0.570 -1.917 -3.450 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.643 -0.588 -3.832 1.00 0.00 C ATOM 0 H LEU A 15 -4.514 -4.082 -2.175 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.959 -5.001 -3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.446 -3.328 -4.607 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.850 -2.886 -3.655 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.187 -1.702 -2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.057 -1.018 -3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.151 -2.787 -2.945 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.439 -2.024 -4.527 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.129 0.311 -3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.514 -0.694 -4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.705 -0.509 -3.600 1.00 0.00 H new ATOM 251 N LYS A 16 -2.163 -3.676 -0.288 1.00 0.00 N ATOM 252 CA LYS A 16 -1.421 -3.244 0.879 1.00 0.00 C ATOM 253 C LYS A 16 -0.033 -3.869 0.872 1.00 0.00 C ATOM 254 O LYS A 16 0.966 -3.170 1.025 1.00 0.00 O ATOM 255 CB LYS A 16 -2.184 -3.639 2.141 1.00 0.00 C ATOM 256 CG LYS A 16 -1.202 -4.149 3.191 1.00 0.00 C ATOM 257 CD LYS A 16 -0.885 -5.617 2.921 1.00 0.00 C ATOM 258 CE LYS A 16 -2.166 -6.351 2.532 1.00 0.00 C ATOM 259 NZ LYS A 16 -2.063 -7.787 2.832 1.00 0.00 N ATOM 0 H LYS A 16 -3.137 -3.917 -0.102 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.309 -2.160 0.860 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.735 -2.782 2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.918 -4.411 1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.287 -3.558 3.166 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.628 -4.035 4.188 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.149 -5.700 2.122 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.446 -6.074 3.808 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.012 -5.923 3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.361 -6.211 1.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.946 -8.263 2.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.269 -8.197 2.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.900 -7.918 3.851 1.00 0.00 H new ATOM 273 N LYS A 17 0.027 -5.191 0.692 1.00 0.00 N ATOM 274 CA LYS A 17 1.290 -5.901 0.666 1.00 0.00 C ATOM 275 C LYS A 17 2.226 -5.255 -0.346 1.00 0.00 C ATOM 276 O LYS A 17 3.444 -5.317 -0.197 1.00 0.00 O ATOM 277 CB LYS A 17 1.042 -7.365 0.315 1.00 0.00 C ATOM 278 CG LYS A 17 2.307 -7.962 -0.296 1.00 0.00 C ATOM 279 CD LYS A 17 2.986 -8.869 0.726 1.00 0.00 C ATOM 280 CE LYS A 17 2.488 -10.301 0.547 1.00 0.00 C ATOM 281 NZ LYS A 17 3.228 -11.230 1.415 1.00 0.00 N ATOM 0 H LYS A 17 -0.792 -5.785 0.563 1.00 0.00 H new ATOM 0 HA LYS A 17 1.760 -5.850 1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.759 -7.922 1.208 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.212 -7.446 -0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.058 -8.529 -1.193 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.987 -7.166 -0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.068 -8.831 0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.770 -8.521 1.736 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.424 -10.351 0.778 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.602 -10.602 -0.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.870 -12.196 1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.240 -11.197 1.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.098 -10.954 2.409 1.00 0.00 H new ATOM 295 N TRP A 18 1.653 -4.634 -1.380 1.00 0.00 N ATOM 296 CA TRP A 18 2.441 -3.981 -2.407 1.00 0.00 C ATOM 297 C TRP A 18 2.284 -2.471 -2.299 1.00 0.00 C ATOM 298 O TRP A 18 3.036 -1.720 -2.917 1.00 0.00 O ATOM 299 CB TRP A 18 1.994 -4.474 -3.780 1.00 0.00 C ATOM 300 CG TRP A 18 0.598 -5.007 -3.834 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.431 -4.433 -4.494 1.00 0.00 C ATOM 302 CD2 TRP A 18 0.052 -6.211 -3.214 1.00 0.00 C ATOM 303 NE1 TRP A 18 -1.569 -5.194 -4.327 1.00 0.00 N ATOM 304 CE2 TRP A 18 -1.327 -6.305 -3.544 1.00 0.00 C ATOM 305 CE3 TRP A 18 0.581 -7.234 -2.407 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -2.137 -7.353 -3.099 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -0.223 -8.291 -1.955 1.00 0.00 C ATOM 308 CH2 TRP A 18 -1.579 -8.353 -2.298 1.00 0.00 C ATOM 0 H TRP A 18 0.645 -4.574 -1.521 1.00 0.00 H new ATOM 0 HA TRP A 18 3.494 -4.226 -2.272 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.081 -3.652 -4.491 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.679 -5.255 -4.110 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.372 -3.518 -5.065 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.477 -4.964 -4.732 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.625 -7.205 -2.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.182 -7.390 -3.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 0.208 -9.064 -1.337 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -2.191 -9.170 -1.945 1.00 0.00 H new ATOM 319 N LYS A 19 1.303 -2.026 -1.510 1.00 0.00 N ATOM 320 CA LYS A 19 1.054 -0.611 -1.326 1.00 0.00 C ATOM 321 C LYS A 19 1.798 -0.109 -0.097 1.00 0.00 C ATOM 322 O LYS A 19 1.784 1.084 0.197 1.00 0.00 O ATOM 323 CB LYS A 19 -0.447 -0.374 -1.183 1.00 0.00 C ATOM 324 CG LYS A 19 -0.689 0.775 -0.207 1.00 0.00 C ATOM 325 CD LYS A 19 -2.190 0.973 -0.017 1.00 0.00 C ATOM 326 CE LYS A 19 -2.445 1.690 1.306 1.00 0.00 C ATOM 327 NZ LYS A 19 -3.857 1.580 1.702 1.00 0.00 N ATOM 0 H LYS A 19 0.671 -2.635 -0.990 1.00 0.00 H new ATOM 0 HA LYS A 19 1.416 -0.060 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.883 -0.139 -2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.937 -1.279 -0.824 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.216 0.559 0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.236 1.691 -0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.598 1.555 -0.843 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.699 0.009 -0.024 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.811 1.263 2.083 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.171 2.741 1.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.004 2.076 2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.457 2.009 0.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.109 0.577 1.813 1.00 0.00 H new ATOM 341 N MET A 20 2.451 -1.025 0.623 1.00 0.00 N ATOM 342 CA MET A 20 3.194 -0.670 1.815 1.00 0.00 C ATOM 343 C MET A 20 4.688 -0.737 1.533 1.00 0.00 C ATOM 344 O MET A 20 5.132 -1.530 0.706 1.00 0.00 O ATOM 345 CB MET A 20 2.816 -1.617 2.950 1.00 0.00 C ATOM 346 CG MET A 20 1.402 -1.301 3.427 1.00 0.00 C ATOM 347 SD MET A 20 1.252 0.287 4.283 1.00 0.00 S ATOM 348 CE MET A 20 0.456 1.248 2.972 1.00 0.00 C ATOM 0 H MET A 20 2.475 -2.018 0.393 1.00 0.00 H new ATOM 0 HA MET A 20 2.946 0.349 2.111 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.874 -2.651 2.610 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.521 -1.513 3.775 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.731 -1.304 2.568 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.069 -2.095 4.095 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.282 1.919 3.410 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.208 1.832 2.441 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.038 0.572 2.274 1.00 0.00 H new ATOM 358 N ARG A 21 5.465 0.100 2.225 1.00 0.00 N ATOM 359 CA ARG A 21 6.902 0.134 2.047 1.00 0.00 C ATOM 360 C ARG A 21 7.235 0.522 0.614 1.00 0.00 C ATOM 361 O ARG A 21 8.316 0.210 0.119 1.00 0.00 O ATOM 362 CB ARG A 21 7.488 -1.234 2.386 1.00 0.00 C ATOM 363 CG ARG A 21 8.794 -1.052 3.155 1.00 0.00 C ATOM 364 CD ARG A 21 9.217 -2.386 3.763 1.00 0.00 C ATOM 365 NE ARG A 21 10.167 -2.187 4.857 1.00 0.00 N ATOM 366 CZ ARG A 21 10.412 -3.123 5.785 1.00 0.00 C ATOM 367 NH1 ARG A 21 9.776 -4.301 5.732 1.00 0.00 N ATOM 368 NH2 ARG A 21 11.293 -2.881 6.765 1.00 0.00 N ATOM 0 H ARG A 21 5.112 0.763 2.915 1.00 0.00 H new ATOM 0 HA ARG A 21 7.337 0.877 2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.779 -1.807 2.983 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.667 -1.801 1.473 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.572 -0.681 2.488 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.665 -0.307 3.940 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.339 -2.916 4.131 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.669 -3.013 2.994 1.00 0.00 H new ATOM 0 HE ARG A 21 10.664 -1.298 4.916 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.106 -4.486 4.986 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.962 -5.013 6.438 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.778 -1.984 6.805 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.479 -3.593 7.471 1.00 0.00 H new ATOM 382 N ARG A 22 6.302 1.205 -0.053 1.00 0.00 N ATOM 383 CA ARG A 22 6.500 1.631 -1.424 1.00 0.00 C ATOM 384 C ARG A 22 7.013 3.064 -1.450 1.00 0.00 C ATOM 385 O ARG A 22 6.311 3.969 -1.895 1.00 0.00 O ATOM 386 CB ARG A 22 5.183 1.516 -2.187 1.00 0.00 C ATOM 387 CG ARG A 22 4.026 1.446 -1.195 1.00 0.00 C ATOM 388 CD ARG A 22 3.861 2.800 -0.509 1.00 0.00 C ATOM 389 NE ARG A 22 3.809 2.649 0.945 1.00 0.00 N ATOM 390 CZ ARG A 22 3.383 3.622 1.761 1.00 0.00 C ATOM 391 NH1 ARG A 22 2.981 4.795 1.252 1.00 0.00 N ATOM 392 NH2 ARG A 22 3.359 3.424 3.086 1.00 0.00 N ATOM 0 H ARG A 22 5.401 1.472 0.344 1.00 0.00 H new ATOM 0 HA ARG A 22 7.241 0.991 -1.904 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.058 2.373 -2.849 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.191 0.626 -2.816 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.106 1.174 -1.712 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.216 0.671 -0.453 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.691 3.453 -0.781 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.948 3.281 -0.861 1.00 0.00 H new ATOM 0 HE ARG A 22 4.110 1.765 1.355 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.000 4.946 0.243 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.657 5.536 1.873 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.665 2.532 3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.034 4.166 3.707 1.00 0.00 H new ATOM 406 N ASN A 23 8.243 3.268 -0.971 1.00 0.00 N ATOM 407 CA ASN A 23 8.841 4.588 -0.943 1.00 0.00 C ATOM 408 C ASN A 23 10.126 4.592 -1.759 1.00 0.00 C ATOM 409 O ASN A 23 10.167 4.048 -2.860 1.00 0.00 O ATOM 410 CB ASN A 23 9.118 4.989 0.503 1.00 0.00 C ATOM 411 CG ASN A 23 9.177 6.503 0.645 1.00 0.00 C ATOM 412 OD1 ASN A 23 9.054 7.030 1.749 1.00 0.00 O ATOM 413 ND2 ASN A 23 9.367 7.203 -0.475 1.00 0.00 N ATOM 0 H ASN A 23 8.838 2.528 -0.598 1.00 0.00 H new ATOM 0 HA ASN A 23 8.154 5.311 -1.383 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.338 4.589 1.151 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.061 4.552 0.832 1.00 0.00 H new ATOM 0 HD21 ASN A 23 9.416 8.221 -0.438 1.00 0.00 H new ATOM 0 HD22 ASN A 23 9.464 6.720 -1.368 1.00 0.00 H new ATOM 420 N GLN A 24 11.178 5.209 -1.215 1.00 0.00 N ATOM 421 CA GLN A 24 12.456 5.281 -1.893 1.00 0.00 C ATOM 422 C GLN A 24 13.324 4.098 -1.488 1.00 0.00 C ATOM 423 O GLN A 24 13.216 3.020 -2.068 1.00 0.00 O ATOM 424 CB GLN A 24 13.142 6.599 -1.544 1.00 0.00 C ATOM 425 CG GLN A 24 12.368 7.757 -2.167 1.00 0.00 C ATOM 426 CD GLN A 24 12.827 8.010 -3.596 1.00 0.00 C ATOM 427 OE1 GLN A 24 13.962 7.699 -3.949 1.00 0.00 O ATOM 428 NE2 GLN A 24 11.941 8.579 -4.417 1.00 0.00 N ATOM 0 H GLN A 24 11.160 5.665 -0.303 1.00 0.00 H new ATOM 0 HA GLN A 24 12.302 5.240 -2.971 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.190 6.721 -0.462 1.00 0.00 H new ATOM 0 HB3 GLN A 24 14.169 6.595 -1.910 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.301 7.534 -2.158 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.510 8.658 -1.570 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.010 8.819 -4.076 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.195 8.774 -5.385 1.00 0.00 H new ATOM 437 N PHE A 25 14.185 4.301 -0.489 1.00 0.00 N ATOM 438 CA PHE A 25 15.064 3.251 -0.014 1.00 0.00 C ATOM 439 C PHE A 25 14.267 2.239 0.796 1.00 0.00 C ATOM 440 O PHE A 25 14.546 1.043 0.746 1.00 0.00 O ATOM 441 CB PHE A 25 16.177 3.865 0.830 1.00 0.00 C ATOM 442 CG PHE A 25 16.283 5.364 0.690 1.00 0.00 C ATOM 443 CD1 PHE A 25 15.324 6.193 1.284 1.00 0.00 C ATOM 444 CD2 PHE A 25 17.340 5.926 -0.037 1.00 0.00 C ATOM 445 CE1 PHE A 25 15.421 7.583 1.153 1.00 0.00 C ATOM 446 CE2 PHE A 25 17.437 7.317 -0.169 1.00 0.00 C ATOM 447 CZ PHE A 25 16.478 8.145 0.426 1.00 0.00 C ATOM 0 H PHE A 25 14.286 5.189 0.003 1.00 0.00 H new ATOM 0 HA PHE A 25 15.513 2.734 -0.862 1.00 0.00 H new ATOM 0 HB2 PHE A 25 16.006 3.617 1.878 1.00 0.00 H new ATOM 0 HB3 PHE A 25 17.128 3.414 0.547 1.00 0.00 H new ATOM 0 HD1 PHE A 25 14.509 5.759 1.844 1.00 0.00 H new ATOM 0 HD2 PHE A 25 18.080 5.287 -0.496 1.00 0.00 H new ATOM 0 HE1 PHE A 25 14.681 8.222 1.612 1.00 0.00 H new ATOM 0 HE2 PHE A 25 18.252 7.751 -0.730 1.00 0.00 H new ATOM 0 HZ PHE A 25 16.553 9.218 0.324 1.00 0.00 H new ATOM 457 N TRP A 26 13.271 2.719 1.545 1.00 0.00 N ATOM 458 CA TRP A 26 12.442 1.852 2.357 1.00 0.00 C ATOM 459 C TRP A 26 12.008 0.640 1.545 1.00 0.00 C ATOM 460 O TRP A 26 11.696 -0.408 2.106 1.00 0.00 O ATOM 461 CB TRP A 26 11.229 2.631 2.856 1.00 0.00 C ATOM 462 CG TRP A 26 11.548 3.799 3.733 1.00 0.00 C ATOM 463 CD1 TRP A 26 11.549 3.784 5.083 1.00 0.00 C ATOM 464 CD2 TRP A 26 11.913 5.160 3.349 1.00 0.00 C ATOM 465 NE1 TRP A 26 11.887 5.034 5.559 1.00 0.00 N ATOM 466 CE2 TRP A 26 12.122 5.923 4.529 1.00 0.00 C ATOM 467 CE3 TRP A 26 12.087 5.828 2.124 1.00 0.00 C ATOM 468 CZ2 TRP A 26 12.485 7.272 4.498 1.00 0.00 C ATOM 469 CZ3 TRP A 26 12.451 7.182 2.081 1.00 0.00 C ATOM 470 CH2 TRP A 26 12.650 7.905 3.263 1.00 0.00 C ATOM 0 H TRP A 26 13.026 3.708 1.600 1.00 0.00 H new ATOM 0 HA TRP A 26 13.012 1.501 3.217 1.00 0.00 H new ATOM 0 HB2 TRP A 26 10.664 2.986 1.994 1.00 0.00 H new ATOM 0 HB3 TRP A 26 10.579 1.950 3.405 1.00 0.00 H new ATOM 0 HD1 TRP A 26 11.320 2.925 5.696 1.00 0.00 H new ATOM 0 HE1 TRP A 26 11.955 5.272 6.549 1.00 0.00 H new ATOM 0 HE3 TRP A 26 11.938 5.289 1.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 12.636 7.819 5.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 12.579 7.671 1.127 1.00 0.00 H new ATOM 0 HH2 TRP A 26 12.930 8.947 3.221 1.00 0.00 H new ATOM 481 N VAL A 27 11.990 0.785 0.218 1.00 0.00 N ATOM 482 CA VAL A 27 11.595 -0.294 -0.665 1.00 0.00 C ATOM 483 C VAL A 27 12.740 -1.287 -0.807 1.00 0.00 C ATOM 484 O VAL A 27 12.704 -2.160 -1.671 1.00 0.00 O ATOM 485 CB VAL A 27 11.203 0.278 -2.024 1.00 0.00 C ATOM 486 CG1 VAL A 27 11.967 -0.454 -3.124 1.00 0.00 C ATOM 487 CG2 VAL A 27 9.704 0.097 -2.238 1.00 0.00 C ATOM 0 H VAL A 27 12.247 1.647 -0.262 1.00 0.00 H new ATOM 0 HA VAL A 27 10.736 -0.817 -0.246 1.00 0.00 H new ATOM 0 HB VAL A 27 11.449 1.339 -2.056 1.00 0.00 H new ATOM 0 HG11 VAL A 27 11.687 -0.046 -4.095 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.038 -0.324 -2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 27 11.722 -1.516 -3.093 1.00 0.00 H new ATOM 0 HG21 VAL A 27 9.423 0.505 -3.209 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.457 -0.964 -2.206 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.159 0.620 -1.453 1.00 0.00 H new ATOM 497 N LYS A 28 13.759 -1.152 0.045 1.00 0.00 N ATOM 498 CA LYS A 28 14.906 -2.037 0.009 1.00 0.00 C ATOM 499 C LYS A 28 15.784 -1.798 1.230 1.00 0.00 C ATOM 500 O LYS A 28 17.008 -1.828 1.132 1.00 0.00 O ATOM 501 CB LYS A 28 15.692 -1.797 -1.277 1.00 0.00 C ATOM 502 CG LYS A 28 15.672 -3.063 -2.129 1.00 0.00 C ATOM 503 CD LYS A 28 16.511 -2.844 -3.385 1.00 0.00 C ATOM 504 CE LYS A 28 15.589 -2.575 -4.571 1.00 0.00 C ATOM 505 NZ LYS A 28 16.063 -1.426 -5.358 1.00 0.00 N ATOM 0 H LYS A 28 13.805 -0.433 0.767 1.00 0.00 H new ATOM 0 HA LYS A 28 14.570 -3.074 0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.257 -0.966 -1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.720 -1.520 -1.042 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.065 -3.904 -1.558 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.647 -3.314 -2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.190 -2.003 -3.240 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.127 -3.721 -3.581 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.540 -3.460 -5.206 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.577 -2.383 -4.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.419 -1.264 -6.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.087 -0.579 -4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.019 -1.622 -5.717 1.00 0.00 H new ATOM 519 N VAL A 29 15.153 -1.561 2.382 1.00 0.00 N ATOM 520 CA VAL A 29 15.876 -1.319 3.614 1.00 0.00 C ATOM 521 C VAL A 29 15.598 -2.442 4.604 1.00 0.00 C ATOM 522 O VAL A 29 15.653 -2.233 5.813 1.00 0.00 O ATOM 523 CB VAL A 29 15.455 0.029 4.193 1.00 0.00 C ATOM 524 CG1 VAL A 29 16.060 0.197 5.584 1.00 0.00 C ATOM 525 CG2 VAL A 29 15.951 1.150 3.284 1.00 0.00 C ATOM 0 H VAL A 29 14.138 -1.533 2.478 1.00 0.00 H new ATOM 0 HA VAL A 29 16.947 -1.295 3.414 1.00 0.00 H new ATOM 0 HB VAL A 29 14.368 0.071 4.262 1.00 0.00 H new ATOM 0 HG11 VAL A 29 15.759 1.160 5.998 1.00 0.00 H new ATOM 0 HG12 VAL A 29 15.706 -0.604 6.234 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.147 0.155 5.515 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.651 2.113 3.697 1.00 0.00 H new ATOM 0 HG22 VAL A 29 17.038 1.108 3.215 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.519 1.031 2.290 1.00 0.00 H new ATOM 535 N GLN A 30 15.299 -3.636 4.086 1.00 0.00 N ATOM 536 CA GLN A 30 15.015 -4.782 4.925 1.00 0.00 C ATOM 537 C GLN A 30 15.257 -6.066 4.145 1.00 0.00 C ATOM 538 O GLN A 30 16.176 -6.820 4.456 1.00 0.00 O ATOM 539 CB GLN A 30 13.570 -4.709 5.410 1.00 0.00 C ATOM 540 CG GLN A 30 13.283 -5.887 6.337 1.00 0.00 C ATOM 541 CD GLN A 30 14.083 -5.771 7.626 1.00 0.00 C ATOM 542 OE1 GLN A 30 14.634 -4.713 7.924 1.00 0.00 O ATOM 543 NE2 GLN A 30 14.147 -6.863 8.391 1.00 0.00 N ATOM 0 H GLN A 30 15.250 -3.825 3.085 1.00 0.00 H new ATOM 0 HA GLN A 30 15.677 -4.777 5.791 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.399 -3.769 5.935 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.889 -4.728 4.559 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.218 -5.923 6.567 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.532 -6.821 5.833 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.672 -7.718 8.100 1.00 0.00 H new ATOM 0 HE22 GLN A 30 14.670 -6.843 9.266 1.00 0.00 H new ATOM 552 N ARG A 31 14.428 -6.314 3.128 1.00 0.00 N ATOM 553 CA ARG A 31 14.555 -7.503 2.310 1.00 0.00 C ATOM 554 C ARG A 31 14.449 -8.744 3.184 1.00 0.00 C ATOM 555 O ARG A 31 15.458 -9.252 3.669 1.00 0.00 O ATOM 556 CB ARG A 31 15.892 -7.473 1.574 1.00 0.00 C ATOM 557 CG ARG A 31 15.781 -6.562 0.354 1.00 0.00 C ATOM 558 CD ARG A 31 15.464 -7.402 -0.880 1.00 0.00 C ATOM 559 NE ARG A 31 16.584 -7.397 -1.821 1.00 0.00 N ATOM 560 CZ ARG A 31 16.535 -8.009 -3.011 1.00 0.00 C ATOM 561 NH1 ARG A 31 15.426 -8.661 -3.384 1.00 0.00 N ATOM 562 NH2 ARG A 31 17.596 -7.970 -3.830 1.00 0.00 N ATOM 0 H ARG A 31 13.661 -5.698 2.858 1.00 0.00 H new ATOM 0 HA ARG A 31 13.751 -7.531 1.575 1.00 0.00 H new ATOM 0 HB2 ARG A 31 16.677 -7.114 2.239 1.00 0.00 H new ATOM 0 HB3 ARG A 31 16.172 -8.480 1.265 1.00 0.00 H new ATOM 0 HG2 ARG A 31 15.000 -5.819 0.512 1.00 0.00 H new ATOM 0 HG3 ARG A 31 16.714 -6.018 0.207 1.00 0.00 H new ATOM 0 HD2 ARG A 31 15.242 -8.426 -0.580 1.00 0.00 H new ATOM 0 HD3 ARG A 31 14.572 -7.012 -1.370 1.00 0.00 H new ATOM 0 HE ARG A 31 17.439 -6.906 -1.559 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.619 -8.691 -2.762 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.389 -9.127 -4.291 1.00 0.00 H new ATOM 0 HH21 ARG A 31 18.441 -7.474 -3.547 1.00 0.00 H new ATOM 0 HH22 ARG A 31 17.558 -8.436 -4.736 1.00 0.00 H new ATOM 576 N GLY A 32 13.223 -9.234 3.385 1.00 0.00 N ATOM 577 CA GLY A 32 12.998 -10.411 4.199 1.00 0.00 C ATOM 578 C GLY A 32 11.505 -10.647 4.384 1.00 0.00 C ATOM 579 O GLY A 32 10.852 -11.217 3.513 1.00 0.00 O ATOM 0 H GLY A 32 12.375 -8.826 2.990 1.00 0.00 H new ATOM 0 HA2 GLY A 32 13.455 -11.281 3.727 1.00 0.00 H new ATOM 0 HA3 GLY A 32 13.477 -10.287 5.170 1.00 0.00 H new TER 583 GLY A 32