USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 178 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 1 CYS N :NH3+ -117:sc= 0.0755 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -105:sc= 1.27 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.0038) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.477 -2.807 -9.495 1.00 1.41 N ATOM 2 CA CYS A 1 0.526 -3.398 -8.561 1.00 74.52 C ATOM 3 C CYS A 1 0.212 -2.435 -7.421 1.00 74.22 C ATOM 4 O CYS A 1 0.620 -1.274 -7.446 1.00 13.25 O ATOM 5 CB CYS A 1 1.078 -4.709 -8.000 1.00 23.32 C ATOM 6 SG CYS A 1 0.525 -6.184 -8.888 1.00 65.00 S ATOM 0 H1 CYS A 1 1.029 -2.703 -10.428 1.00 1.41 H new ATOM 0 H2 CYS A 1 1.771 -1.872 -9.146 1.00 1.41 H new ATOM 0 H3 CYS A 1 2.311 -3.423 -9.578 1.00 1.41 H new ATOM 0 HA CYS A 1 -0.397 -3.603 -9.103 1.00 74.52 H new ATOM 0 HB2 CYS A 1 2.167 -4.671 -8.023 1.00 23.32 H new ATOM 0 HB3 CYS A 1 0.784 -4.796 -6.954 1.00 23.32 H new ATOM 0 HG CYS A 1 1.047 -7.241 -8.340 1.00 65.00 H new ATOM 12 N PHE A 2 -0.518 -2.925 -6.424 1.00 5.42 N ATOM 13 CA PHE A 2 -0.889 -2.106 -5.275 1.00 70.43 C ATOM 14 C PHE A 2 -1.834 -0.983 -5.691 1.00 13.12 C ATOM 15 O PHE A 2 -1.810 -0.527 -6.835 1.00 11.12 O ATOM 16 CB PHE A 2 0.360 -1.519 -4.615 1.00 62.12 C ATOM 17 CG PHE A 2 1.469 -2.517 -4.436 1.00 53.31 C ATOM 18 CD1 PHE A 2 2.511 -2.585 -5.347 1.00 34.41 C ATOM 19 CD2 PHE A 2 1.469 -3.386 -3.357 1.00 74.12 C ATOM 20 CE1 PHE A 2 3.532 -3.502 -5.185 1.00 5.11 C ATOM 21 CE2 PHE A 2 2.488 -4.304 -3.190 1.00 31.32 C ATOM 22 CZ PHE A 2 3.520 -4.363 -4.105 1.00 64.14 C ATOM 0 H PHE A 2 -0.864 -3.884 -6.388 1.00 5.42 H new ATOM 0 HA PHE A 2 -1.404 -2.744 -4.557 1.00 70.43 H new ATOM 0 HB2 PHE A 2 0.724 -0.688 -5.219 1.00 62.12 H new ATOM 0 HB3 PHE A 2 0.089 -1.111 -3.641 1.00 62.12 H new ATOM 0 HD1 PHE A 2 2.525 -1.914 -6.193 1.00 34.41 H new ATOM 0 HD2 PHE A 2 0.664 -3.345 -2.639 1.00 74.12 H new ATOM 0 HE1 PHE A 2 4.338 -3.545 -5.902 1.00 5.11 H new ATOM 0 HE2 PHE A 2 2.477 -4.975 -2.344 1.00 31.32 H new ATOM 0 HZ PHE A 2 4.316 -5.081 -3.977 1.00 64.14 H new ATOM 32 N LEU A 3 -2.667 -0.542 -4.754 1.00 45.43 N ATOM 33 CA LEU A 3 -3.621 0.528 -5.022 1.00 13.52 C ATOM 34 C LEU A 3 -4.625 0.108 -6.090 1.00 73.13 C ATOM 35 O LEU A 3 -4.395 -0.824 -6.861 1.00 31.53 O ATOM 36 CB LEU A 3 -2.887 1.795 -5.466 1.00 20.31 C ATOM 37 CG LEU A 3 -2.807 2.921 -4.435 1.00 14.02 C ATOM 38 CD1 LEU A 3 -1.623 2.710 -3.505 1.00 1.45 C ATOM 39 CD2 LEU A 3 -2.710 4.272 -5.128 1.00 10.44 C ATOM 0 H LEU A 3 -2.701 -0.909 -3.803 1.00 45.43 H new ATOM 0 HA LEU A 3 -4.164 0.735 -4.100 1.00 13.52 H new ATOM 0 HB2 LEU A 3 -1.872 1.521 -5.754 1.00 20.31 H new ATOM 0 HB3 LEU A 3 -3.378 2.181 -6.359 1.00 20.31 H new ATOM 0 HG LEU A 3 -3.718 2.906 -3.837 1.00 14.02 H new ATOM 0 HD11 LEU A 3 -1.582 3.521 -2.778 1.00 1.45 H new ATOM 0 HD12 LEU A 3 -1.735 1.760 -2.983 1.00 1.45 H new ATOM 0 HD13 LEU A 3 -0.701 2.697 -4.087 1.00 1.45 H new ATOM 0 HD21 LEU A 3 -2.654 5.062 -4.379 1.00 10.44 H new ATOM 0 HD22 LEU A 3 -1.816 4.298 -5.751 1.00 10.44 H new ATOM 0 HD23 LEU A 3 -3.591 4.425 -5.752 1.00 10.44 H new ATOM 51 N PRO A 4 -5.766 0.812 -6.141 1.00 22.00 N ATOM 52 CA PRO A 4 -6.827 0.532 -7.113 1.00 23.40 C ATOM 53 C PRO A 4 -6.421 0.900 -8.536 1.00 53.00 C ATOM 54 O PRO A 4 -5.362 1.487 -8.759 1.00 13.22 O ATOM 55 CB PRO A 4 -7.983 1.416 -6.641 1.00 33.05 C ATOM 56 CG PRO A 4 -7.330 2.530 -5.898 1.00 23.44 C ATOM 57 CD PRO A 4 -6.107 1.936 -5.254 1.00 12.44 C ATOM 0 HA PRO A 4 -7.073 -0.529 -7.153 1.00 23.40 H new ATOM 0 HB2 PRO A 4 -8.565 1.790 -7.483 1.00 33.05 H new ATOM 0 HB3 PRO A 4 -8.669 0.862 -6.001 1.00 33.05 H new ATOM 0 HG2 PRO A 4 -7.060 3.343 -6.572 1.00 23.44 H new ATOM 0 HG3 PRO A 4 -8.003 2.947 -5.148 1.00 23.44 H new ATOM 0 HD2 PRO A 4 -5.294 2.660 -5.192 1.00 12.44 H new ATOM 0 HD3 PRO A 4 -6.312 1.598 -4.238 1.00 12.44 H new ATOM 65 N LYS A 5 -7.270 0.552 -9.497 1.00 13.20 N ATOM 66 CA LYS A 5 -7.002 0.848 -10.899 1.00 72.54 C ATOM 67 C LYS A 5 -8.076 1.763 -11.478 1.00 35.03 C ATOM 68 O LYS A 5 -8.437 1.650 -12.650 1.00 53.31 O ATOM 69 CB LYS A 5 -6.931 -0.448 -11.710 1.00 61.43 C ATOM 70 CG LYS A 5 -7.692 -1.602 -11.081 1.00 74.21 C ATOM 71 CD LYS A 5 -8.146 -2.607 -12.127 1.00 20.13 C ATOM 72 CE LYS A 5 -6.962 -3.245 -12.837 1.00 50.24 C ATOM 73 NZ LYS A 5 -6.941 -4.724 -12.663 1.00 11.53 N ATOM 0 H LYS A 5 -8.150 0.064 -9.330 1.00 13.20 H new ATOM 0 HA LYS A 5 -6.042 1.361 -10.959 1.00 72.54 H new ATOM 0 HB2 LYS A 5 -7.327 -0.264 -12.709 1.00 61.43 H new ATOM 0 HB3 LYS A 5 -5.886 -0.735 -11.830 1.00 61.43 H new ATOM 0 HG2 LYS A 5 -7.058 -2.100 -10.348 1.00 74.21 H new ATOM 0 HG3 LYS A 5 -8.559 -1.217 -10.544 1.00 74.21 H new ATOM 0 HD2 LYS A 5 -8.747 -3.382 -11.652 1.00 20.13 H new ATOM 0 HD3 LYS A 5 -8.785 -2.110 -12.857 1.00 20.13 H new ATOM 0 HE2 LYS A 5 -7.004 -3.005 -13.899 1.00 50.24 H new ATOM 0 HE3 LYS A 5 -6.035 -2.821 -12.450 1.00 50.24 H new ATOM 0 HZ1 LYS A 5 -6.119 -5.121 -13.162 1.00 11.53 H new ATOM 0 HZ2 LYS A 5 -6.876 -4.954 -11.651 1.00 11.53 H new ATOM 0 HZ3 LYS A 5 -7.814 -5.132 -13.055 1.00 11.53 H new ATOM 87 N LEU A 6 -8.583 2.670 -10.650 1.00 30.35 N ATOM 88 CA LEU A 6 -9.615 3.606 -11.079 1.00 55.44 C ATOM 89 C LEU A 6 -9.284 4.192 -12.448 1.00 70.44 C ATOM 90 O LEU A 6 -10.175 4.440 -13.261 1.00 62.34 O ATOM 91 CB LEU A 6 -9.769 4.732 -10.055 1.00 34.22 C ATOM 92 CG LEU A 6 -8.728 5.850 -10.124 1.00 74.32 C ATOM 93 CD1 LEU A 6 -9.175 7.046 -9.299 1.00 5.53 C ATOM 94 CD2 LEU A 6 -7.373 5.347 -9.649 1.00 32.34 C ATOM 0 H LEU A 6 -8.296 2.777 -9.677 1.00 30.35 H new ATOM 0 HA LEU A 6 -10.556 3.060 -11.155 1.00 55.44 H new ATOM 0 HB2 LEU A 6 -10.757 5.175 -10.178 1.00 34.22 H new ATOM 0 HB3 LEU A 6 -9.738 4.295 -9.057 1.00 34.22 H new ATOM 0 HG LEU A 6 -8.631 6.167 -11.162 1.00 74.32 H new ATOM 0 HD11 LEU A 6 -8.422 7.832 -9.360 1.00 5.53 H new ATOM 0 HD12 LEU A 6 -10.123 7.421 -9.686 1.00 5.53 H new ATOM 0 HD13 LEU A 6 -9.301 6.744 -8.259 1.00 5.53 H new ATOM 0 HD21 LEU A 6 -6.645 6.156 -9.705 1.00 32.34 H new ATOM 0 HD22 LEU A 6 -7.454 5.002 -8.618 1.00 32.34 H new ATOM 0 HD23 LEU A 6 -7.048 4.522 -10.283 1.00 32.34 H new ATOM 106 N PHE A 7 -7.997 4.408 -12.698 1.00 22.02 N ATOM 107 CA PHE A 7 -7.547 4.963 -13.969 1.00 71.32 C ATOM 108 C PHE A 7 -6.546 4.031 -14.646 1.00 31.34 C ATOM 109 O PHE A 7 -6.195 4.219 -15.810 1.00 1.32 O ATOM 110 CB PHE A 7 -6.915 6.339 -13.754 1.00 44.31 C ATOM 111 CG PHE A 7 -7.147 7.291 -14.893 1.00 33.51 C ATOM 112 CD1 PHE A 7 -6.120 7.611 -15.766 1.00 14.41 C ATOM 113 CD2 PHE A 7 -8.393 7.864 -15.090 1.00 51.31 C ATOM 114 CE1 PHE A 7 -6.331 8.486 -16.815 1.00 52.11 C ATOM 115 CE2 PHE A 7 -8.610 8.739 -16.138 1.00 1.23 C ATOM 116 CZ PHE A 7 -7.578 9.052 -17.001 1.00 25.55 C ATOM 0 H PHE A 7 -7.247 4.207 -12.037 1.00 22.02 H new ATOM 0 HA PHE A 7 -8.416 5.068 -14.619 1.00 71.32 H new ATOM 0 HB2 PHE A 7 -7.316 6.775 -12.839 1.00 44.31 H new ATOM 0 HB3 PHE A 7 -5.842 6.218 -13.605 1.00 44.31 H new ATOM 0 HD1 PHE A 7 -5.143 7.172 -15.625 1.00 14.41 H new ATOM 0 HD2 PHE A 7 -9.203 7.624 -14.418 1.00 51.31 H new ATOM 0 HE1 PHE A 7 -5.522 8.727 -17.489 1.00 52.11 H new ATOM 0 HE2 PHE A 7 -9.586 9.178 -16.282 1.00 1.23 H new ATOM 0 HZ PHE A 7 -7.745 9.737 -17.819 1.00 25.55 H new ATOM 126 N ALA A 8 -6.090 3.025 -13.906 1.00 72.22 N ATOM 127 CA ALA A 8 -5.131 2.062 -14.434 1.00 11.42 C ATOM 128 C ALA A 8 -5.785 1.140 -15.457 1.00 32.34 C ATOM 129 O ALA A 8 -5.128 0.645 -16.373 1.00 3.34 O ATOM 130 CB ALA A 8 -4.521 1.250 -13.301 1.00 72.11 C ATOM 0 H ALA A 8 -6.369 2.856 -12.940 1.00 72.22 H new ATOM 0 HA ALA A 8 -4.338 2.615 -14.938 1.00 11.42 H new ATOM 0 HB1 ALA A 8 -3.807 0.535 -13.709 1.00 72.11 H new ATOM 0 HB2 ALA A 8 -4.009 1.919 -12.609 1.00 72.11 H new ATOM 0 HB3 ALA A 8 -5.309 0.714 -12.772 1.00 72.11 H new ATOM 136 N LYS A 9 -7.084 0.911 -15.294 1.00 61.53 N ATOM 137 CA LYS A 9 -7.828 0.047 -16.203 1.00 55.45 C ATOM 138 C LYS A 9 -8.361 0.840 -17.393 1.00 13.44 C ATOM 139 O LYS A 9 -8.465 0.318 -18.503 1.00 22.43 O ATOM 140 CB LYS A 9 -8.988 -0.626 -15.466 1.00 23.25 C ATOM 141 CG LYS A 9 -9.944 0.355 -14.811 1.00 55.42 C ATOM 142 CD LYS A 9 -11.382 0.094 -15.227 1.00 34.53 C ATOM 143 CE LYS A 9 -11.929 -1.170 -14.579 1.00 45.30 C ATOM 144 NZ LYS A 9 -12.963 -0.864 -13.553 1.00 12.04 N ATOM 0 H LYS A 9 -7.643 1.312 -14.541 1.00 61.53 H new ATOM 0 HA LYS A 9 -7.147 -0.719 -16.574 1.00 55.45 H new ATOM 0 HB2 LYS A 9 -9.543 -1.246 -16.170 1.00 23.25 H new ATOM 0 HB3 LYS A 9 -8.585 -1.292 -14.703 1.00 23.25 H new ATOM 0 HG2 LYS A 9 -9.858 0.279 -13.727 1.00 55.42 H new ATOM 0 HG3 LYS A 9 -9.665 1.373 -15.082 1.00 55.42 H new ATOM 0 HD2 LYS A 9 -12.003 0.945 -14.948 1.00 34.53 H new ATOM 0 HD3 LYS A 9 -11.437 0.001 -16.312 1.00 34.53 H new ATOM 0 HE2 LYS A 9 -12.358 -1.815 -15.346 1.00 45.30 H new ATOM 0 HE3 LYS A 9 -11.112 -1.724 -14.117 1.00 45.30 H new ATOM 0 HZ1 LYS A 9 -13.311 -1.751 -13.135 1.00 12.04 H new ATOM 0 HZ2 LYS A 9 -12.547 -0.270 -12.808 1.00 12.04 H new ATOM 0 HZ3 LYS A 9 -13.755 -0.358 -13.998 1.00 12.04 H new ATOM 158 N ILE A 10 -8.696 2.104 -17.153 1.00 72.31 N ATOM 159 CA ILE A 10 -9.215 2.968 -18.205 1.00 55.44 C ATOM 160 C ILE A 10 -8.108 3.395 -19.163 1.00 70.31 C ATOM 161 O ILE A 10 -8.361 3.687 -20.332 1.00 62.25 O ATOM 162 CB ILE A 10 -9.886 4.226 -17.621 1.00 63.11 C ATOM 163 CG1 ILE A 10 -8.835 5.297 -17.321 1.00 15.25 C ATOM 164 CG2 ILE A 10 -10.666 3.874 -16.364 1.00 14.24 C ATOM 165 CD1 ILE A 10 -8.604 6.255 -18.468 1.00 64.13 C ATOM 0 H ILE A 10 -8.617 2.551 -16.240 1.00 72.31 H new ATOM 0 HA ILE A 10 -9.960 2.388 -18.750 1.00 55.44 H new ATOM 0 HB ILE A 10 -10.584 4.624 -18.358 1.00 63.11 H new ATOM 0 HG12 ILE A 10 -9.145 5.863 -16.443 1.00 15.25 H new ATOM 0 HG13 ILE A 10 -7.893 4.810 -17.070 1.00 15.25 H new ATOM 0 HG21 ILE A 10 -11.134 4.773 -15.963 1.00 14.24 H new ATOM 0 HG22 ILE A 10 -11.436 3.141 -16.607 1.00 14.24 H new ATOM 0 HG23 ILE A 10 -9.988 3.455 -15.620 1.00 14.24 H new ATOM 0 HD11 ILE A 10 -7.847 6.986 -18.184 1.00 64.13 H new ATOM 0 HD12 ILE A 10 -8.263 5.700 -19.342 1.00 64.13 H new ATOM 0 HD13 ILE A 10 -9.535 6.770 -18.705 1.00 64.13 H new ATOM 177 N THR A 11 -6.878 3.427 -18.660 1.00 62.30 N ATOM 178 CA THR A 11 -5.731 3.816 -19.470 1.00 43.32 C ATOM 179 C THR A 11 -5.187 2.631 -20.259 1.00 62.22 C ATOM 180 O THR A 11 -4.781 1.621 -19.683 1.00 13.32 O ATOM 181 CB THR A 11 -4.602 4.401 -18.601 1.00 4.22 C ATOM 182 OG1 THR A 11 -4.352 3.545 -17.480 1.00 54.05 O ATOM 183 CG2 THR A 11 -4.963 5.795 -18.110 1.00 34.11 C ATOM 0 H THR A 11 -6.651 3.188 -17.695 1.00 62.30 H new ATOM 0 HA THR A 11 -6.080 4.581 -20.164 1.00 43.32 H new ATOM 0 HB THR A 11 -3.702 4.470 -19.213 1.00 4.22 H new ATOM 0 HG1 THR A 11 -4.719 3.953 -16.668 1.00 54.05 H new ATOM 0 HG21 THR A 11 -4.150 6.187 -17.499 1.00 34.11 H new ATOM 0 HG22 THR A 11 -5.123 6.452 -18.965 1.00 34.11 H new ATOM 0 HG23 THR A 11 -5.874 5.746 -17.514 1.00 34.11 H new ATOM 191 N LYS A 12 -5.180 2.759 -21.582 1.00 11.33 N ATOM 192 CA LYS A 12 -4.684 1.699 -22.451 1.00 41.43 C ATOM 193 C LYS A 12 -3.524 2.197 -23.308 1.00 23.33 C ATOM 194 O LYS A 12 -3.183 1.589 -24.323 1.00 5.32 O ATOM 195 CB LYS A 12 -5.809 1.180 -23.350 1.00 3.13 C ATOM 196 CG LYS A 12 -6.652 2.282 -23.967 1.00 42.32 C ATOM 197 CD LYS A 12 -5.902 3.005 -25.074 1.00 23.43 C ATOM 198 CE LYS A 12 -6.845 3.817 -25.948 1.00 64.33 C ATOM 199 NZ LYS A 12 -6.234 4.145 -27.266 1.00 72.03 N ATOM 0 H LYS A 12 -5.513 3.587 -22.076 1.00 11.33 H new ATOM 0 HA LYS A 12 -4.325 0.885 -21.821 1.00 41.43 H new ATOM 0 HB2 LYS A 12 -5.376 0.576 -24.147 1.00 3.13 H new ATOM 0 HB3 LYS A 12 -6.455 0.523 -22.767 1.00 3.13 H new ATOM 0 HG2 LYS A 12 -7.572 1.856 -24.368 1.00 42.32 H new ATOM 0 HG3 LYS A 12 -6.940 2.996 -23.195 1.00 42.32 H new ATOM 0 HD2 LYS A 12 -5.152 3.664 -24.637 1.00 23.43 H new ATOM 0 HD3 LYS A 12 -5.369 2.279 -25.688 1.00 23.43 H new ATOM 0 HE2 LYS A 12 -7.768 3.258 -26.104 1.00 64.33 H new ATOM 0 HE3 LYS A 12 -7.114 4.739 -25.433 1.00 64.33 H new ATOM 0 HZ1 LYS A 12 -6.908 4.699 -27.833 1.00 72.03 H new ATOM 0 HZ2 LYS A 12 -5.367 4.700 -27.118 1.00 72.03 H new ATOM 0 HZ3 LYS A 12 -6.000 3.265 -27.769 1.00 72.03 H new ATOM 213 N LYS A 13 -2.919 3.304 -22.891 1.00 55.55 N ATOM 214 CA LYS A 13 -1.795 3.883 -23.618 1.00 73.41 C ATOM 215 C LYS A 13 -0.549 3.936 -22.740 1.00 32.31 C ATOM 216 O LYS A 13 0.351 3.109 -22.874 1.00 64.40 O ATOM 217 CB LYS A 13 -2.147 5.289 -24.108 1.00 12.10 C ATOM 218 CG LYS A 13 -3.239 5.962 -23.293 1.00 63.44 C ATOM 219 CD LYS A 13 -3.159 7.475 -23.397 1.00 54.41 C ATOM 220 CE LYS A 13 -4.527 8.118 -23.224 1.00 40.31 C ATOM 221 NZ LYS A 13 -4.431 9.467 -22.600 1.00 41.12 N ATOM 0 H LYS A 13 -3.188 3.819 -22.053 1.00 55.55 H new ATOM 0 HA LYS A 13 -1.585 3.248 -24.478 1.00 73.41 H new ATOM 0 HB2 LYS A 13 -1.251 5.909 -24.081 1.00 12.10 H new ATOM 0 HB3 LYS A 13 -2.465 5.233 -25.149 1.00 12.10 H new ATOM 0 HG2 LYS A 13 -4.215 5.623 -23.641 1.00 63.44 H new ATOM 0 HG3 LYS A 13 -3.152 5.663 -22.248 1.00 63.44 H new ATOM 0 HD2 LYS A 13 -2.477 7.858 -22.638 1.00 54.41 H new ATOM 0 HD3 LYS A 13 -2.745 7.753 -24.366 1.00 54.41 H new ATOM 0 HE2 LYS A 13 -5.015 8.201 -24.195 1.00 40.31 H new ATOM 0 HE3 LYS A 13 -5.155 7.476 -22.606 1.00 40.31 H new ATOM 0 HZ1 LYS A 13 -5.384 9.872 -22.499 1.00 41.12 H new ATOM 0 HZ2 LYS A 13 -3.989 9.385 -21.662 1.00 41.12 H new ATOM 0 HZ3 LYS A 13 -3.853 10.088 -23.202 1.00 41.12 H new ATOM 235 N ASN A 14 -0.506 4.913 -21.841 1.00 1.35 N ATOM 236 CA ASN A 14 0.630 5.073 -20.940 1.00 12.15 C ATOM 237 C ASN A 14 0.949 3.761 -20.229 1.00 43.21 C ATOM 238 O ASN A 14 2.096 3.507 -19.861 1.00 35.53 O ATOM 239 CB ASN A 14 0.340 6.167 -19.909 1.00 61.53 C ATOM 240 CG ASN A 14 1.251 7.368 -20.070 1.00 25.04 C ATOM 241 OD1 ASN A 14 0.884 8.360 -20.699 1.00 10.33 O ATOM 242 ND2 ASN A 14 2.448 7.283 -19.500 1.00 11.15 N ATOM 0 H ASN A 14 -1.244 5.606 -21.717 1.00 1.35 H new ATOM 0 HA ASN A 14 1.496 5.364 -21.535 1.00 12.15 H new ATOM 0 HB2 ASN A 14 -0.698 6.486 -20.004 1.00 61.53 H new ATOM 0 HB3 ASN A 14 0.457 5.757 -18.906 1.00 61.53 H new ATOM 0 HD21 ASN A 14 3.105 8.060 -19.575 1.00 11.15 H new ATOM 0 HD22 ASN A 14 2.710 6.441 -18.988 1.00 11.15 H new ATOM 249 N MET A 15 -0.072 2.932 -20.041 1.00 54.32 N ATOM 250 CA MET A 15 0.100 1.646 -19.377 1.00 22.33 C ATOM 251 C MET A 15 1.093 0.771 -20.135 1.00 71.24 C ATOM 252 O MET A 15 2.061 0.273 -19.561 1.00 42.53 O ATOM 253 CB MET A 15 -1.244 0.925 -19.256 1.00 52.43 C ATOM 254 CG MET A 15 -1.204 -0.287 -18.340 1.00 13.43 C ATOM 255 SD MET A 15 -2.145 -0.040 -16.822 1.00 35.54 S ATOM 256 CE MET A 15 -0.822 0.196 -15.638 1.00 15.34 C ATOM 0 H MET A 15 -1.027 3.128 -20.339 1.00 54.32 H new ATOM 0 HA MET A 15 0.495 1.832 -18.378 1.00 22.33 H new ATOM 0 HB2 MET A 15 -1.991 1.626 -18.884 1.00 52.43 H new ATOM 0 HB3 MET A 15 -1.568 0.610 -20.248 1.00 52.43 H new ATOM 0 HG2 MET A 15 -1.599 -1.153 -18.871 1.00 13.43 H new ATOM 0 HG3 MET A 15 -0.168 -0.513 -18.088 1.00 13.43 H new ATOM 0 HE1 MET A 15 -1.246 0.361 -14.647 1.00 15.34 H new ATOM 0 HE2 MET A 15 -0.189 -0.691 -15.619 1.00 15.34 H new ATOM 0 HE3 MET A 15 -0.226 1.062 -15.927 1.00 15.34 H new ATOM 266 N ALA A 16 0.845 0.587 -21.428 1.00 64.01 N ATOM 267 CA ALA A 16 1.719 -0.226 -22.265 1.00 74.40 C ATOM 268 C ALA A 16 3.005 0.519 -22.604 1.00 1.15 C ATOM 269 O ALA A 16 3.872 -0.005 -23.304 1.00 1.51 O ATOM 270 CB ALA A 16 0.995 -0.639 -23.538 1.00 71.22 C ATOM 0 H ALA A 16 0.046 0.990 -21.918 1.00 64.01 H new ATOM 0 HA ALA A 16 1.987 -1.122 -21.705 1.00 74.40 H new ATOM 0 HB1 ALA A 16 1.659 -1.246 -24.154 1.00 71.22 H new ATOM 0 HB2 ALA A 16 0.109 -1.219 -23.281 1.00 71.22 H new ATOM 0 HB3 ALA A 16 0.698 0.251 -24.093 1.00 71.22 H new ATOM 276 N HIS A 17 3.123 1.745 -22.103 1.00 34.23 N ATOM 277 CA HIS A 17 4.304 2.563 -22.353 1.00 21.25 C ATOM 278 C HIS A 17 5.203 2.610 -21.120 1.00 53.04 C ATOM 279 O HIS A 17 6.379 2.962 -21.212 1.00 1.24 O ATOM 280 CB HIS A 17 3.894 3.980 -22.754 1.00 32.05 C ATOM 281 CG HIS A 17 4.248 4.329 -24.166 1.00 73.24 C ATOM 282 ND1 HIS A 17 4.745 5.561 -24.535 1.00 63.24 N ATOM 283 CD2 HIS A 17 4.175 3.598 -25.303 1.00 43.15 C ATOM 284 CE1 HIS A 17 4.962 5.573 -25.838 1.00 51.45 C ATOM 285 NE2 HIS A 17 4.625 4.394 -26.328 1.00 55.14 N ATOM 0 H HIS A 17 2.415 2.193 -21.522 1.00 34.23 H new ATOM 0 HA HIS A 17 4.863 2.110 -23.172 1.00 21.25 H new ATOM 0 HB2 HIS A 17 2.818 4.089 -22.620 1.00 32.05 H new ATOM 0 HB3 HIS A 17 4.373 4.692 -22.082 1.00 32.05 H new ATOM 0 HD2 HIS A 17 3.828 2.579 -25.388 1.00 43.15 H new ATOM 0 HE1 HIS A 17 5.349 6.406 -26.406 1.00 51.45 H new ATOM 0 HE2 HIS A 17 4.689 4.119 -27.308 1.00 55.14 H new ATOM 293 N ILE A 18 4.641 2.254 -19.970 1.00 55.22 N ATOM 294 CA ILE A 18 5.391 2.256 -18.721 1.00 3.12 C ATOM 295 C ILE A 18 6.684 1.459 -18.855 1.00 43.03 C ATOM 296 O ILE A 18 7.727 1.855 -18.334 1.00 13.23 O ATOM 297 CB ILE A 18 4.560 1.672 -17.563 1.00 54.34 C ATOM 298 CG1 ILE A 18 4.335 0.173 -17.773 1.00 42.42 C ATOM 299 CG2 ILE A 18 3.229 2.401 -17.447 1.00 4.32 C ATOM 300 CD1 ILE A 18 3.193 -0.387 -16.955 1.00 10.11 C ATOM 0 H ILE A 18 3.669 1.960 -19.878 1.00 55.22 H new ATOM 0 HA ILE A 18 5.629 3.296 -18.498 1.00 3.12 H new ATOM 0 HB ILE A 18 5.111 1.811 -16.633 1.00 54.34 H new ATOM 0 HG12 ILE A 18 4.140 -0.012 -18.829 1.00 42.42 H new ATOM 0 HG13 ILE A 18 5.250 -0.363 -17.519 1.00 42.42 H new ATOM 0 HG21 ILE A 18 2.653 1.977 -16.625 1.00 4.32 H new ATOM 0 HG22 ILE A 18 3.409 3.459 -17.257 1.00 4.32 H new ATOM 0 HG23 ILE A 18 2.671 2.289 -18.377 1.00 4.32 H new ATOM 0 HD11 ILE A 18 3.092 -1.454 -17.154 1.00 10.11 H new ATOM 0 HD12 ILE A 18 3.395 -0.233 -15.895 1.00 10.11 H new ATOM 0 HD13 ILE A 18 2.268 0.122 -17.225 1.00 10.11 H new ATOM 312 N ARG A 19 6.609 0.335 -19.560 1.00 23.54 N ATOM 313 CA ARG A 19 7.774 -0.518 -19.764 1.00 30.34 C ATOM 314 C ARG A 19 8.351 -0.979 -18.428 1.00 72.43 C ATOM 315 O ARG A 19 7.685 -1.674 -17.660 1.00 63.45 O ATOM 316 CB ARG A 19 8.844 0.227 -20.564 1.00 22.53 C ATOM 317 CG ARG A 19 8.983 -0.262 -21.996 1.00 43.55 C ATOM 318 CD ARG A 19 9.763 0.728 -22.849 1.00 30.43 C ATOM 319 NE ARG A 19 11.189 0.718 -22.532 1.00 53.02 N ATOM 320 CZ ARG A 19 12.004 -0.284 -22.843 1.00 53.33 C ATOM 321 NH1 ARG A 19 11.536 -1.351 -23.476 1.00 44.12 N ATOM 322 NH2 ARG A 19 13.289 -0.219 -22.522 1.00 5.23 N ATOM 0 H ARG A 19 5.754 -0.006 -19.999 1.00 23.54 H new ATOM 0 HA ARG A 19 7.456 -1.397 -20.325 1.00 30.34 H new ATOM 0 HB2 ARG A 19 8.604 1.290 -20.574 1.00 22.53 H new ATOM 0 HB3 ARG A 19 9.804 0.121 -20.058 1.00 22.53 H new ATOM 0 HG2 ARG A 19 9.488 -1.228 -22.005 1.00 43.55 H new ATOM 0 HG3 ARG A 19 7.994 -0.415 -22.427 1.00 43.55 H new ATOM 0 HD2 ARG A 19 9.624 0.487 -23.903 1.00 30.43 H new ATOM 0 HD3 ARG A 19 9.365 1.731 -22.696 1.00 30.43 H new ATOM 0 HE ARG A 19 11.580 1.524 -22.045 1.00 53.02 H new ATOM 0 HH11 ARG A 19 10.548 -1.404 -23.725 1.00 44.12 H new ATOM 0 HH12 ARG A 19 12.164 -2.119 -23.714 1.00 44.12 H new ATOM 0 HH21 ARG A 19 13.652 0.601 -22.036 1.00 5.23 H new ATOM 0 HH22 ARG A 19 13.914 -0.989 -22.761 1.00 5.23 H new TER 336 ARG A 19