USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 218 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -131:sc= -3.74! (180deg=-7.18!) USER MOD Single : A 4 THR OG1 : rot -61:sc= 0.246 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0956 X(o=-0.096,f=0) USER MOD Single : A 14 SER OG : rot 75:sc= 0.121 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -58:sc= -0.667 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.197 -0.533 -5.355 1.00 0.00 N ATOM 2 CA MET A 1 -12.707 -0.472 -5.301 1.00 0.00 C ATOM 3 C MET A 1 -12.227 0.975 -5.443 1.00 0.00 C ATOM 4 O MET A 1 -11.440 1.449 -4.647 1.00 0.00 O ATOM 5 CB MET A 1 -12.219 -1.316 -6.482 1.00 0.00 C ATOM 6 CG MET A 1 -11.782 -2.692 -5.975 1.00 0.00 C ATOM 7 SD MET A 1 -12.687 -3.980 -6.869 1.00 0.00 S ATOM 8 CE MET A 1 -13.087 -5.012 -5.438 1.00 0.00 C ATOM 0 H1 MET A 1 -14.550 -1.104 -4.561 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.586 0.429 -5.290 1.00 0.00 H new ATOM 0 H3 MET A 1 -14.494 -0.967 -6.252 1.00 0.00 H new ATOM 0 HA MET A 1 -12.321 -0.844 -4.352 1.00 0.00 H new ATOM 0 HB2 MET A 1 -13.014 -1.423 -7.220 1.00 0.00 H new ATOM 0 HB3 MET A 1 -11.387 -0.818 -6.980 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.709 -2.820 -6.118 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.973 -2.775 -4.905 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.656 -5.882 -5.765 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.165 -5.341 -4.958 1.00 0.00 H new ATOM 0 HE3 MET A 1 -13.680 -4.436 -4.728 1.00 0.00 H new ATOM 20 N PRO A 2 -12.718 1.630 -6.460 1.00 0.00 N ATOM 21 CA PRO A 2 -12.333 3.037 -6.716 1.00 0.00 C ATOM 22 C PRO A 2 -13.079 3.976 -5.766 1.00 0.00 C ATOM 23 O PRO A 2 -13.827 3.546 -4.911 1.00 0.00 O ATOM 24 CB PRO A 2 -12.768 3.269 -8.158 1.00 0.00 C ATOM 25 CG PRO A 2 -13.867 2.283 -8.405 1.00 0.00 C ATOM 26 CD PRO A 2 -13.667 1.126 -7.459 1.00 0.00 C ATOM 0 HA PRO A 2 -11.271 3.226 -6.559 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -13.117 4.291 -8.303 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.939 3.114 -8.848 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.840 2.746 -8.242 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.847 1.939 -9.439 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -14.607 0.824 -6.997 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.271 0.253 -7.978 1.00 0.00 H new ATOM 34 N GLY A 3 -12.882 5.257 -5.910 1.00 0.00 N ATOM 35 CA GLY A 3 -13.580 6.221 -5.017 1.00 0.00 C ATOM 36 C GLY A 3 -12.798 6.369 -3.710 1.00 0.00 C ATOM 37 O GLY A 3 -11.698 5.870 -3.574 1.00 0.00 O ATOM 0 H GLY A 3 -12.268 5.677 -6.608 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -13.670 7.189 -5.510 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -14.592 5.873 -4.810 1.00 0.00 H new ATOM 41 N THR A 4 -13.356 7.054 -2.750 1.00 0.00 N ATOM 42 CA THR A 4 -12.644 7.239 -1.454 1.00 0.00 C ATOM 43 C THR A 4 -13.270 6.339 -0.387 1.00 0.00 C ATOM 44 O THR A 4 -13.469 6.744 0.740 1.00 0.00 O ATOM 45 CB THR A 4 -12.760 8.700 -1.017 1.00 0.00 C ATOM 46 OG1 THR A 4 -11.862 8.943 0.057 1.00 0.00 O ATOM 47 CG2 THR A 4 -14.193 8.986 -0.563 1.00 0.00 C ATOM 0 H THR A 4 -14.275 7.494 -2.807 1.00 0.00 H new ATOM 0 HA THR A 4 -11.594 6.974 -1.578 1.00 0.00 H new ATOM 0 HB THR A 4 -12.510 9.352 -1.854 1.00 0.00 H new ATOM 0 HG1 THR A 4 -12.093 8.365 0.814 1.00 0.00 H new ATOM 0 HG21 THR A 4 -14.275 10.027 -0.252 1.00 0.00 H new ATOM 0 HG22 THR A 4 -14.880 8.799 -1.388 1.00 0.00 H new ATOM 0 HG23 THR A 4 -14.446 8.336 0.275 1.00 0.00 H new ATOM 55 N ILE A 5 -13.578 5.119 -0.733 1.00 0.00 N ATOM 56 CA ILE A 5 -14.187 4.194 0.265 1.00 0.00 C ATOM 57 C ILE A 5 -13.102 3.278 0.827 1.00 0.00 C ATOM 58 O ILE A 5 -13.186 2.802 1.942 1.00 0.00 O ATOM 59 CB ILE A 5 -15.275 3.356 -0.409 1.00 0.00 C ATOM 60 CG1 ILE A 5 -16.494 4.235 -0.696 1.00 0.00 C ATOM 61 CG2 ILE A 5 -15.684 2.209 0.516 1.00 0.00 C ATOM 62 CD1 ILE A 5 -16.756 4.266 -2.202 1.00 0.00 C ATOM 0 H ILE A 5 -13.435 4.723 -1.662 1.00 0.00 H new ATOM 0 HA ILE A 5 -14.633 4.770 1.076 1.00 0.00 H new ATOM 0 HB ILE A 5 -14.890 2.950 -1.345 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -17.367 3.847 -0.172 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -16.323 5.245 -0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -16.459 1.612 0.035 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -14.817 1.580 0.721 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -16.067 2.615 1.452 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -17.624 4.892 -2.407 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -15.885 4.674 -2.715 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -16.946 3.254 -2.559 1.00 0.00 H new ATOM 74 N LYS A 6 -12.086 3.036 0.057 1.00 0.00 N ATOM 75 CA LYS A 6 -10.978 2.158 0.521 1.00 0.00 C ATOM 76 C LYS A 6 -11.555 0.924 1.209 1.00 0.00 C ATOM 77 O LYS A 6 -11.325 0.691 2.380 1.00 0.00 O ATOM 78 CB LYS A 6 -10.095 2.927 1.506 1.00 0.00 C ATOM 79 CG LYS A 6 -9.633 4.236 0.864 1.00 0.00 C ATOM 80 CD LYS A 6 -8.696 3.928 -0.306 1.00 0.00 C ATOM 81 CE LYS A 6 -7.243 4.104 0.141 1.00 0.00 C ATOM 82 NZ LYS A 6 -6.462 3.163 -0.710 1.00 0.00 N ATOM 0 H LYS A 6 -11.972 3.411 -0.884 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.381 1.847 -0.336 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.649 3.135 2.422 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.232 2.322 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.494 4.805 0.514 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.120 4.854 1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.858 2.909 -0.657 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.913 4.592 -1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.909 5.132 0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.124 3.871 1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.454 3.226 -0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.798 2.191 -0.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.589 3.414 -1.711 1.00 0.00 H new ATOM 96 N GLU A 7 -12.296 0.124 0.493 1.00 0.00 N ATOM 97 CA GLU A 7 -12.872 -1.099 1.115 1.00 0.00 C ATOM 98 C GLU A 7 -11.923 -2.267 0.877 1.00 0.00 C ATOM 99 O GLU A 7 -12.327 -3.408 0.775 1.00 0.00 O ATOM 100 CB GLU A 7 -14.236 -1.408 0.495 1.00 0.00 C ATOM 101 CG GLU A 7 -14.980 -2.409 1.379 1.00 0.00 C ATOM 102 CD GLU A 7 -16.487 -2.261 1.159 1.00 0.00 C ATOM 103 OE1 GLU A 7 -16.932 -2.527 0.055 1.00 0.00 O ATOM 104 OE2 GLU A 7 -17.169 -1.884 2.097 1.00 0.00 O ATOM 0 H GLU A 7 -12.526 0.264 -0.491 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.001 -0.939 2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -14.818 -0.492 0.394 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.108 -1.816 -0.508 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -14.665 -3.425 1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.736 -2.237 2.427 1.00 0.00 H new ATOM 111 N ASN A 8 -10.658 -1.980 0.796 1.00 0.00 N ATOM 112 CA ASN A 8 -9.655 -3.057 0.571 1.00 0.00 C ATOM 113 C ASN A 8 -8.462 -2.822 1.497 1.00 0.00 C ATOM 114 O ASN A 8 -7.321 -2.996 1.117 1.00 0.00 O ATOM 115 CB ASN A 8 -9.189 -3.025 -0.887 1.00 0.00 C ATOM 116 CG ASN A 8 -8.954 -4.453 -1.382 1.00 0.00 C ATOM 117 OD1 ASN A 8 -7.845 -4.813 -1.726 1.00 0.00 O ATOM 118 ND2 ASN A 8 -9.957 -5.287 -1.435 1.00 0.00 N ATOM 0 H ASN A 8 -10.271 -1.040 0.876 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.100 -4.029 0.782 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.938 -2.533 -1.508 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.271 -2.444 -0.973 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.810 -6.241 -1.765 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.887 -4.985 -1.146 1.00 0.00 H new ATOM 125 N ILE A 9 -8.723 -2.419 2.708 1.00 0.00 N ATOM 126 CA ILE A 9 -7.615 -2.157 3.666 1.00 0.00 C ATOM 127 C ILE A 9 -6.867 -3.456 3.978 1.00 0.00 C ATOM 128 O ILE A 9 -6.068 -3.924 3.191 1.00 0.00 O ATOM 129 CB ILE A 9 -8.201 -1.563 4.945 1.00 0.00 C ATOM 130 CG1 ILE A 9 -8.925 -0.258 4.602 1.00 0.00 C ATOM 131 CG2 ILE A 9 -7.077 -1.288 5.945 1.00 0.00 C ATOM 132 CD1 ILE A 9 -7.900 0.844 4.330 1.00 0.00 C ATOM 0 H ILE A 9 -9.660 -2.259 3.077 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.907 -1.454 3.226 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.906 -2.265 5.390 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.559 -0.402 3.727 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.578 0.034 5.425 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.497 -0.864 6.857 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.564 -2.220 6.181 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.368 -0.583 5.511 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.419 1.771 4.086 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.284 0.995 5.217 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.266 0.552 3.493 1.00 0.00 H new ATOM 144 N ILE A 10 -7.113 -4.042 5.116 1.00 0.00 N ATOM 145 CA ILE A 10 -6.413 -5.302 5.471 1.00 0.00 C ATOM 146 C ILE A 10 -4.899 -5.076 5.418 1.00 0.00 C ATOM 147 O ILE A 10 -4.429 -4.071 4.924 1.00 0.00 O ATOM 148 CB ILE A 10 -6.811 -6.379 4.468 1.00 0.00 C ATOM 149 CG1 ILE A 10 -8.279 -6.750 4.684 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.934 -7.618 4.663 1.00 0.00 C ATOM 151 CD1 ILE A 10 -9.170 -5.619 4.166 1.00 0.00 C ATOM 0 H ILE A 10 -7.771 -3.700 5.816 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.689 -5.615 6.478 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.674 -6.001 3.455 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.511 -7.679 4.163 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.470 -6.922 5.743 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.222 -8.385 3.944 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.888 -7.351 4.509 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.066 -8.002 5.675 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.217 -5.881 4.319 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.943 -4.700 4.707 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.985 -5.468 3.102 1.00 0.00 H new ATOM 163 N PHE A 11 -4.134 -6.004 5.925 1.00 0.00 N ATOM 164 CA PHE A 11 -2.662 -5.861 5.914 1.00 0.00 C ATOM 165 C PHE A 11 -2.129 -6.188 4.519 1.00 0.00 C ATOM 166 O PHE A 11 -1.229 -6.988 4.357 1.00 0.00 O ATOM 167 CB PHE A 11 -2.077 -6.842 6.924 1.00 0.00 C ATOM 168 CG PHE A 11 -2.925 -6.860 8.173 1.00 0.00 C ATOM 169 CD1 PHE A 11 -3.239 -5.662 8.827 1.00 0.00 C ATOM 170 CD2 PHE A 11 -3.392 -8.079 8.684 1.00 0.00 C ATOM 171 CE1 PHE A 11 -4.020 -5.683 9.990 1.00 0.00 C ATOM 172 CE2 PHE A 11 -4.172 -8.098 9.845 1.00 0.00 C ATOM 173 CZ PHE A 11 -4.486 -6.901 10.499 1.00 0.00 C ATOM 0 H PHE A 11 -4.477 -6.865 6.351 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.381 -4.840 6.174 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.032 -7.841 6.490 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.055 -6.556 7.172 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.879 -4.722 8.435 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.150 -9.004 8.181 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.263 -4.759 10.494 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.532 -9.037 10.237 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.087 -6.917 11.396 1.00 0.00 H new ATOM 183 N GLY A 12 -2.679 -5.576 3.512 1.00 0.00 N ATOM 184 CA GLY A 12 -2.211 -5.846 2.126 1.00 0.00 C ATOM 185 C GLY A 12 -0.742 -5.462 1.995 1.00 0.00 C ATOM 186 O GLY A 12 0.148 -6.260 2.213 1.00 0.00 O ATOM 0 H GLY A 12 -3.436 -4.897 3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.344 -6.901 1.886 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.810 -5.279 1.413 1.00 0.00 H new ATOM 190 N VAL A 13 -0.488 -4.244 1.627 1.00 0.00 N ATOM 191 CA VAL A 13 0.918 -3.786 1.462 1.00 0.00 C ATOM 192 C VAL A 13 1.163 -2.534 2.308 1.00 0.00 C ATOM 193 O VAL A 13 2.139 -1.828 2.146 1.00 0.00 O ATOM 194 CB VAL A 13 1.162 -3.524 -0.038 1.00 0.00 C ATOM 195 CG1 VAL A 13 1.550 -2.064 -0.305 1.00 0.00 C ATOM 196 CG2 VAL A 13 2.276 -4.442 -0.521 1.00 0.00 C ATOM 0 H VAL A 13 -1.198 -3.538 1.431 1.00 0.00 H new ATOM 0 HA VAL A 13 1.619 -4.546 1.808 1.00 0.00 H new ATOM 0 HB VAL A 13 0.236 -3.724 -0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.713 -1.920 -1.373 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.748 -1.407 0.031 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.465 -1.826 0.237 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.458 -4.266 -1.581 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.186 -4.237 0.042 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.982 -5.481 -0.371 1.00 0.00 H new ATOM 206 N SER A 14 0.282 -2.267 3.209 1.00 0.00 N ATOM 207 CA SER A 14 0.431 -1.070 4.081 1.00 0.00 C ATOM 208 C SER A 14 1.387 -1.377 5.235 1.00 0.00 C ATOM 209 O SER A 14 0.974 -1.776 6.306 1.00 0.00 O ATOM 210 CB SER A 14 -0.937 -0.687 4.642 1.00 0.00 C ATOM 211 OG SER A 14 -1.880 -1.698 4.306 1.00 0.00 O ATOM 0 H SER A 14 -0.550 -2.829 3.388 1.00 0.00 H new ATOM 0 HA SER A 14 0.837 -0.245 3.495 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.880 -0.571 5.724 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.255 0.273 4.235 1.00 0.00 H new ATOM 0 HG SER A 14 -1.733 -2.484 4.873 1.00 0.00 H new ATOM 217 N TYR A 15 2.660 -1.181 5.031 1.00 0.00 N ATOM 218 CA TYR A 15 3.640 -1.448 6.121 1.00 0.00 C ATOM 219 C TYR A 15 4.727 -0.377 6.088 1.00 0.00 C ATOM 220 O TYR A 15 5.878 -0.637 6.377 1.00 0.00 O ATOM 221 CB TYR A 15 4.272 -2.828 5.927 1.00 0.00 C ATOM 222 CG TYR A 15 3.792 -3.754 7.017 1.00 0.00 C ATOM 223 CD1 TYR A 15 4.447 -3.775 8.254 1.00 0.00 C ATOM 224 CD2 TYR A 15 2.694 -4.593 6.793 1.00 0.00 C ATOM 225 CE1 TYR A 15 4.003 -4.632 9.267 1.00 0.00 C ATOM 226 CE2 TYR A 15 2.250 -5.450 7.806 1.00 0.00 C ATOM 227 CZ TYR A 15 2.904 -5.470 9.043 1.00 0.00 C ATOM 228 OH TYR A 15 2.467 -6.315 10.042 1.00 0.00 O ATOM 0 H TYR A 15 3.064 -0.847 4.156 1.00 0.00 H new ATOM 0 HA TYR A 15 3.129 -1.425 7.083 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.004 -3.229 4.949 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.359 -2.750 5.953 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.295 -3.129 8.427 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.190 -4.579 5.838 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.508 -4.647 10.222 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.402 -6.096 7.633 1.00 0.00 H new ATOM 0 HH TYR A 15 1.694 -6.827 9.723 1.00 0.00 H new ATOM 238 N ASP A 16 4.358 0.825 5.742 1.00 0.00 N ATOM 239 CA ASP A 16 5.349 1.939 5.683 1.00 0.00 C ATOM 240 C ASP A 16 6.679 1.417 5.127 1.00 0.00 C ATOM 241 O ASP A 16 7.722 1.603 5.719 1.00 0.00 O ATOM 242 CB ASP A 16 5.558 2.500 7.092 1.00 0.00 C ATOM 243 CG ASP A 16 6.701 3.516 7.080 1.00 0.00 C ATOM 244 OD1 ASP A 16 7.132 3.882 5.998 1.00 0.00 O ATOM 245 OD2 ASP A 16 7.127 3.913 8.152 1.00 0.00 O ATOM 0 H ASP A 16 3.404 1.087 5.495 1.00 0.00 H new ATOM 0 HA ASP A 16 4.977 2.728 5.029 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.642 2.974 7.445 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.786 1.691 7.786 1.00 0.00 H new ATOM 250 N GLU A 17 6.648 0.766 3.992 1.00 0.00 N ATOM 251 CA GLU A 17 7.917 0.235 3.406 1.00 0.00 C ATOM 252 C GLU A 17 7.603 -0.748 2.277 1.00 0.00 C ATOM 253 O GLU A 17 8.419 -0.994 1.411 1.00 0.00 O ATOM 254 CB GLU A 17 8.727 -0.473 4.501 1.00 0.00 C ATOM 255 CG GLU A 17 9.803 -1.359 3.866 1.00 0.00 C ATOM 256 CD GLU A 17 10.708 -1.925 4.962 1.00 0.00 C ATOM 257 OE1 GLU A 17 10.212 -2.153 6.053 1.00 0.00 O ATOM 258 OE2 GLU A 17 11.881 -2.122 4.691 1.00 0.00 O ATOM 0 H GLU A 17 5.805 0.580 3.448 1.00 0.00 H new ATOM 0 HA GLU A 17 8.499 1.063 3.000 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.191 0.264 5.156 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.065 -1.078 5.121 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.338 -2.171 3.308 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.393 -0.781 3.155 1.00 0.00 H new ATOM 265 N TYR A 18 6.432 -1.306 2.274 1.00 0.00 N ATOM 266 CA TYR A 18 6.073 -2.265 1.194 1.00 0.00 C ATOM 267 C TYR A 18 5.225 -1.550 0.146 1.00 0.00 C ATOM 268 O TYR A 18 4.874 -2.114 -0.870 1.00 0.00 O ATOM 269 CB TYR A 18 5.287 -3.441 1.773 1.00 0.00 C ATOM 270 CG TYR A 18 5.672 -4.704 1.039 1.00 0.00 C ATOM 271 CD1 TYR A 18 5.213 -4.926 -0.266 1.00 0.00 C ATOM 272 CD2 TYR A 18 6.488 -5.654 1.664 1.00 0.00 C ATOM 273 CE1 TYR A 18 5.571 -6.098 -0.944 1.00 0.00 C ATOM 274 CE2 TYR A 18 6.844 -6.826 0.987 1.00 0.00 C ATOM 275 CZ TYR A 18 6.384 -7.049 -0.316 1.00 0.00 C ATOM 276 OH TYR A 18 6.736 -8.206 -0.983 1.00 0.00 O ATOM 0 H TYR A 18 5.705 -1.142 2.971 1.00 0.00 H new ATOM 0 HA TYR A 18 6.986 -2.643 0.734 1.00 0.00 H new ATOM 0 HB2 TYR A 18 5.497 -3.546 2.837 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.216 -3.262 1.676 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.583 -4.194 -0.749 1.00 0.00 H new ATOM 0 HD2 TYR A 18 6.843 -5.483 2.669 1.00 0.00 H new ATOM 0 HE1 TYR A 18 5.220 -6.268 -1.951 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.474 -7.558 1.470 1.00 0.00 H new ATOM 0 HH TYR A 18 7.304 -8.757 -0.405 1.00 0.00 H new ATOM 286 N ARG A 19 4.907 -0.305 0.373 1.00 0.00 N ATOM 287 CA ARG A 19 4.099 0.441 -0.628 1.00 0.00 C ATOM 288 C ARG A 19 5.046 1.138 -1.599 1.00 0.00 C ATOM 289 O ARG A 19 4.748 2.182 -2.145 1.00 0.00 O ATOM 290 CB ARG A 19 3.217 1.475 0.075 1.00 0.00 C ATOM 291 CG ARG A 19 2.118 1.937 -0.884 1.00 0.00 C ATOM 292 CD ARG A 19 1.131 2.835 -0.137 1.00 0.00 C ATOM 293 NE ARG A 19 -0.035 2.025 0.314 1.00 0.00 N ATOM 294 CZ ARG A 19 -1.112 2.621 0.749 1.00 0.00 C ATOM 295 NH1 ARG A 19 -1.102 3.906 0.977 1.00 0.00 N ATOM 296 NH2 ARG A 19 -2.200 1.933 0.956 1.00 0.00 N ATOM 0 H ARG A 19 5.171 0.224 1.204 1.00 0.00 H new ATOM 0 HA ARG A 19 3.455 -0.250 -1.171 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.774 1.043 0.972 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.818 2.326 0.394 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.556 2.479 -1.722 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.598 1.074 -1.300 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.620 3.296 0.721 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.796 3.644 -0.786 1.00 0.00 H new ATOM 0 HE ARG A 19 0.008 1.006 0.283 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.252 4.446 0.815 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.944 4.370 1.317 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.210 0.929 0.778 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.041 2.399 1.296 1.00 0.00 H new ATOM 310 N TYR A 20 6.185 0.550 -1.820 1.00 0.00 N ATOM 311 CA TYR A 20 7.172 1.135 -2.752 1.00 0.00 C ATOM 312 C TYR A 20 7.464 2.581 -2.359 1.00 0.00 C ATOM 313 O TYR A 20 7.454 3.473 -3.184 1.00 0.00 O ATOM 314 CB TYR A 20 6.604 1.083 -4.162 1.00 0.00 C ATOM 315 CG TYR A 20 7.411 0.119 -4.993 1.00 0.00 C ATOM 316 CD1 TYR A 20 8.582 0.551 -5.625 1.00 0.00 C ATOM 317 CD2 TYR A 20 6.988 -1.208 -5.131 1.00 0.00 C ATOM 318 CE1 TYR A 20 9.333 -0.344 -6.396 1.00 0.00 C ATOM 319 CE2 TYR A 20 7.739 -2.104 -5.902 1.00 0.00 C ATOM 320 CZ TYR A 20 8.911 -1.672 -6.535 1.00 0.00 C ATOM 321 OH TYR A 20 9.650 -2.555 -7.296 1.00 0.00 O ATOM 0 H TYR A 20 6.475 -0.326 -1.385 1.00 0.00 H new ATOM 0 HA TYR A 20 8.102 0.569 -2.709 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.560 0.770 -4.134 1.00 0.00 H new ATOM 0 HB3 TYR A 20 6.627 2.076 -4.612 1.00 0.00 H new ATOM 0 HD1 TYR A 20 8.907 1.575 -5.518 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.084 -1.541 -4.643 1.00 0.00 H new ATOM 0 HE1 TYR A 20 10.237 -0.011 -6.883 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.414 -3.128 -6.008 1.00 0.00 H new ATOM 0 HH TYR A 20 9.219 -3.435 -7.287 1.00 0.00 H new ATOM 331 N ARG A 21 7.735 2.822 -1.105 1.00 0.00 N ATOM 332 CA ARG A 21 8.037 4.214 -0.669 1.00 0.00 C ATOM 333 C ARG A 21 9.520 4.509 -0.912 1.00 0.00 C ATOM 334 O ARG A 21 10.200 5.059 -0.070 1.00 0.00 O ATOM 335 CB ARG A 21 7.725 4.362 0.822 1.00 0.00 C ATOM 336 CG ARG A 21 7.082 5.727 1.072 1.00 0.00 C ATOM 337 CD ARG A 21 7.341 6.158 2.516 1.00 0.00 C ATOM 338 NE ARG A 21 7.779 7.582 2.536 1.00 0.00 N ATOM 339 CZ ARG A 21 9.047 7.874 2.634 1.00 0.00 C ATOM 340 NH1 ARG A 21 9.761 7.363 3.599 1.00 0.00 N ATOM 341 NH2 ARG A 21 9.600 8.680 1.769 1.00 0.00 N ATOM 0 H ARG A 21 7.760 2.118 -0.367 1.00 0.00 H new ATOM 0 HA ARG A 21 7.426 4.915 -1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.054 3.566 1.145 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.639 4.265 1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.491 6.465 0.382 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.010 5.675 0.884 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.436 6.036 3.112 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.106 5.524 2.965 1.00 0.00 H new ATOM 0 HE ARG A 21 7.087 8.329 2.473 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.328 6.735 4.277 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.752 7.591 3.676 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.041 9.082 1.016 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.591 8.908 1.846 1.00 0.00 H new ATOM 355 N SER A 22 10.029 4.144 -2.059 1.00 0.00 N ATOM 356 CA SER A 22 11.467 4.399 -2.355 1.00 0.00 C ATOM 357 C SER A 22 12.333 3.451 -1.525 1.00 0.00 C ATOM 358 O SER A 22 13.301 3.856 -0.911 1.00 0.00 O ATOM 359 CB SER A 22 11.813 5.846 -1.999 1.00 0.00 C ATOM 360 OG SER A 22 13.033 6.205 -2.635 1.00 0.00 O ATOM 0 H SER A 22 9.509 3.680 -2.804 1.00 0.00 H new ATOM 0 HA SER A 22 11.655 4.231 -3.415 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.012 6.513 -2.319 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.906 5.955 -0.918 1.00 0.00 H new ATOM 0 HG SER A 22 13.743 5.592 -2.351 1.00 0.00 H new ATOM 366 N VAL A 23 11.996 2.188 -1.495 1.00 0.00 N ATOM 367 CA VAL A 23 12.801 1.226 -0.703 1.00 0.00 C ATOM 368 C VAL A 23 14.205 1.117 -1.306 1.00 0.00 C ATOM 369 O VAL A 23 15.197 1.237 -0.615 1.00 0.00 O ATOM 370 CB VAL A 23 12.115 -0.142 -0.715 1.00 0.00 C ATOM 371 CG1 VAL A 23 12.017 -0.662 -2.150 1.00 0.00 C ATOM 372 CG2 VAL A 23 12.929 -1.120 0.127 1.00 0.00 C ATOM 0 H VAL A 23 11.198 1.786 -1.986 1.00 0.00 H new ATOM 0 HA VAL A 23 12.883 1.574 0.327 1.00 0.00 H new ATOM 0 HB VAL A 23 11.111 -0.047 -0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.528 -1.636 -2.151 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.436 0.037 -2.751 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.018 -0.758 -2.571 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.444 -2.096 0.121 1.00 0.00 H new ATOM 0 HG22 VAL A 23 13.932 -1.211 -0.289 1.00 0.00 H new ATOM 0 HG23 VAL A 23 12.993 -0.753 1.151 1.00 0.00 H new ATOM 382 N ILE A 24 14.299 0.907 -2.592 1.00 0.00 N ATOM 383 CA ILE A 24 15.639 0.808 -3.234 1.00 0.00 C ATOM 384 C ILE A 24 15.593 1.516 -4.583 1.00 0.00 C ATOM 385 O ILE A 24 16.335 1.198 -5.491 1.00 0.00 O ATOM 386 CB ILE A 24 16.017 -0.659 -3.428 1.00 0.00 C ATOM 387 CG1 ILE A 24 16.155 -1.325 -2.059 1.00 0.00 C ATOM 388 CG2 ILE A 24 17.350 -0.757 -4.172 1.00 0.00 C ATOM 389 CD1 ILE A 24 15.286 -2.578 -2.019 1.00 0.00 C ATOM 0 H ILE A 24 13.506 0.800 -3.224 1.00 0.00 H new ATOM 0 HA ILE A 24 16.388 1.279 -2.597 1.00 0.00 H new ATOM 0 HB ILE A 24 15.242 -1.159 -4.010 1.00 0.00 H new ATOM 0 HG12 ILE A 24 17.197 -1.585 -1.871 1.00 0.00 H new ATOM 0 HG13 ILE A 24 15.852 -0.633 -1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.615 -1.806 -4.308 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.259 -0.277 -5.146 1.00 0.00 H new ATOM 0 HG23 ILE A 24 18.127 -0.258 -3.593 1.00 0.00 H new ATOM 0 HD11 ILE A 24 15.382 -3.056 -1.044 1.00 0.00 H new ATOM 0 HD12 ILE A 24 14.245 -2.304 -2.188 1.00 0.00 H new ATOM 0 HD13 ILE A 24 15.610 -3.270 -2.796 1.00 0.00 H new ATOM 401 N LYS A 25 14.722 2.485 -4.694 1.00 0.00 N ATOM 402 CA LYS A 25 14.571 3.270 -5.953 1.00 0.00 C ATOM 403 C LYS A 25 15.005 2.446 -7.168 1.00 0.00 C ATOM 404 O LYS A 25 14.224 1.721 -7.751 1.00 0.00 O ATOM 405 CB LYS A 25 15.422 4.532 -5.854 1.00 0.00 C ATOM 406 CG LYS A 25 14.820 5.470 -4.805 1.00 0.00 C ATOM 407 CD LYS A 25 14.986 6.919 -5.263 1.00 0.00 C ATOM 408 CE LYS A 25 16.475 7.250 -5.382 1.00 0.00 C ATOM 409 NZ LYS A 25 16.883 7.673 -4.013 1.00 0.00 N ATOM 0 H LYS A 25 14.093 2.771 -3.944 1.00 0.00 H new ATOM 0 HA LYS A 25 13.521 3.534 -6.082 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.445 4.273 -5.582 1.00 0.00 H new ATOM 0 HB3 LYS A 25 15.466 5.031 -6.822 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.764 5.242 -4.660 1.00 0.00 H new ATOM 0 HG3 LYS A 25 15.313 5.322 -3.844 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.492 7.067 -6.223 1.00 0.00 H new ATOM 0 HD3 LYS A 25 14.509 7.593 -4.552 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.047 6.384 -5.715 1.00 0.00 H new ATOM 0 HE3 LYS A 25 16.647 8.044 -6.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 17.894 7.917 -4.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 16.326 8.503 -3.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 16.714 6.895 -3.344 1.00 0.00 H new ATOM 423 N ALA A 26 16.248 2.552 -7.553 1.00 0.00 N ATOM 424 CA ALA A 26 16.732 1.776 -8.729 1.00 0.00 C ATOM 425 C ALA A 26 17.835 0.813 -8.287 1.00 0.00 C ATOM 426 O ALA A 26 17.520 -0.333 -8.011 1.00 0.00 O ATOM 427 CB ALA A 26 17.288 2.739 -9.780 1.00 0.00 C ATOM 428 OXT ALA A 26 18.978 1.237 -8.231 1.00 0.00 O ATOM 0 H ALA A 26 16.948 3.142 -7.104 1.00 0.00 H new ATOM 0 HA ALA A 26 15.905 1.209 -9.155 1.00 0.00 H new ATOM 0 HB1 ALA A 26 17.643 2.173 -10.641 1.00 0.00 H new ATOM 0 HB2 ALA A 26 16.503 3.426 -10.096 1.00 0.00 H new ATOM 0 HB3 ALA A 26 18.115 3.306 -9.353 1.00 0.00 H new TER 434 ALA A 26