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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -155:sc= -0.116 (180deg=-1.18) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 -35:sc= 0.375 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.019 -0.596 -6.761 1.00 0.00 N ATOM 2 CA MET A 1 15.843 0.322 -6.765 1.00 0.00 C ATOM 3 C MET A 1 15.608 0.884 -5.362 1.00 0.00 C ATOM 4 O MET A 1 14.953 0.266 -4.545 1.00 0.00 O ATOM 5 CB MET A 1 14.662 -0.547 -7.201 1.00 0.00 C ATOM 6 CG MET A 1 14.164 -0.085 -8.571 1.00 0.00 C ATOM 7 SD MET A 1 14.631 -1.304 -9.826 1.00 0.00 S ATOM 8 CE MET A 1 15.514 -0.169 -10.926 1.00 0.00 C ATOM 0 H1 MET A 1 17.169 -0.972 -7.719 1.00 0.00 H new ATOM 0 H2 MET A 1 17.866 -0.074 -6.457 1.00 0.00 H new ATOM 0 H3 MET A 1 16.843 -1.383 -6.104 1.00 0.00 H new ATOM 0 HA MET A 1 15.987 1.175 -7.429 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.964 -1.593 -7.247 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.858 -0.479 -6.469 1.00 0.00 H new ATOM 0 HG2 MET A 1 13.081 0.038 -8.554 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.591 0.887 -8.816 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.895 -0.719 -11.786 1.00 0.00 H new ATOM 0 HE2 MET A 1 14.833 0.611 -11.267 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.346 0.286 -10.388 1.00 0.00 H new ATOM 20 N PRO A 2 16.156 2.046 -5.128 1.00 0.00 N ATOM 21 CA PRO A 2 16.013 2.708 -3.808 1.00 0.00 C ATOM 22 C PRO A 2 14.586 3.235 -3.623 1.00 0.00 C ATOM 23 O PRO A 2 13.749 3.107 -4.494 1.00 0.00 O ATOM 24 CB PRO A 2 17.012 3.859 -3.874 1.00 0.00 C ATOM 25 CG PRO A 2 17.176 4.144 -5.333 1.00 0.00 C ATOM 26 CD PRO A 2 16.955 2.845 -6.063 1.00 0.00 C ATOM 0 HA PRO A 2 16.199 2.036 -2.970 1.00 0.00 H new ATOM 0 HB2 PRO A 2 16.642 4.734 -3.340 1.00 0.00 H new ATOM 0 HB3 PRO A 2 17.962 3.584 -3.416 1.00 0.00 H new ATOM 0 HG2 PRO A 2 16.460 4.898 -5.662 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.171 4.538 -5.540 1.00 0.00 H new ATOM 0 HD2 PRO A 2 16.430 3.001 -7.005 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.899 2.355 -6.301 1.00 0.00 H new ATOM 34 N GLY A 3 14.306 3.826 -2.493 1.00 0.00 N ATOM 35 CA GLY A 3 12.936 4.361 -2.251 1.00 0.00 C ATOM 36 C GLY A 3 12.006 3.216 -1.846 1.00 0.00 C ATOM 37 O GLY A 3 10.954 3.024 -2.423 1.00 0.00 O ATOM 0 H GLY A 3 14.966 3.961 -1.728 1.00 0.00 H new ATOM 0 HA2 GLY A 3 12.963 5.117 -1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.560 4.848 -3.151 1.00 0.00 H new ATOM 41 N THR A 4 12.386 2.453 -0.859 1.00 0.00 N ATOM 42 CA THR A 4 11.524 1.320 -0.418 1.00 0.00 C ATOM 43 C THR A 4 11.502 1.271 1.114 1.00 0.00 C ATOM 44 O THR A 4 10.471 1.076 1.727 1.00 0.00 O ATOM 45 CB THR A 4 12.080 0.007 -1.009 1.00 0.00 C ATOM 46 OG1 THR A 4 11.011 -0.745 -1.564 1.00 0.00 O ATOM 47 CG2 THR A 4 12.786 -0.836 0.062 1.00 0.00 C ATOM 0 H THR A 4 13.256 2.565 -0.339 1.00 0.00 H new ATOM 0 HA THR A 4 10.502 1.455 -0.772 1.00 0.00 H new ATOM 0 HB THR A 4 12.809 0.262 -1.779 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.360 -1.579 -1.942 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.165 -1.753 -0.389 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.616 -0.268 0.483 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.079 -1.086 0.853 1.00 0.00 H new ATOM 55 N ILE A 5 12.637 1.449 1.731 1.00 0.00 N ATOM 56 CA ILE A 5 12.692 1.415 3.219 1.00 0.00 C ATOM 57 C ILE A 5 11.573 2.290 3.782 1.00 0.00 C ATOM 58 O ILE A 5 10.965 1.971 4.785 1.00 0.00 O ATOM 59 CB ILE A 5 14.045 1.946 3.694 1.00 0.00 C ATOM 60 CG1 ILE A 5 15.157 1.027 3.183 1.00 0.00 C ATOM 61 CG2 ILE A 5 14.075 1.981 5.222 1.00 0.00 C ATOM 62 CD1 ILE A 5 14.995 -0.361 3.801 1.00 0.00 C ATOM 0 H ILE A 5 13.530 1.617 1.268 1.00 0.00 H new ATOM 0 HA ILE A 5 12.566 0.390 3.567 1.00 0.00 H new ATOM 0 HB ILE A 5 14.196 2.954 3.307 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.117 0.960 2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.132 1.440 3.441 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.040 2.360 5.558 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.282 2.634 5.587 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.924 0.974 5.612 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.787 -1.016 3.437 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.057 -0.285 4.887 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.026 -0.773 3.521 1.00 0.00 H new ATOM 74 N LYS A 6 11.294 3.390 3.140 1.00 0.00 N ATOM 75 CA LYS A 6 10.211 4.285 3.634 1.00 0.00 C ATOM 76 C LYS A 6 8.856 3.689 3.254 1.00 0.00 C ATOM 77 O LYS A 6 7.989 3.512 4.087 1.00 0.00 O ATOM 78 CB LYS A 6 10.360 5.667 2.995 1.00 0.00 C ATOM 79 CG LYS A 6 10.581 6.714 4.087 1.00 0.00 C ATOM 80 CD LYS A 6 10.398 8.113 3.497 1.00 0.00 C ATOM 81 CE LYS A 6 10.863 9.161 4.512 1.00 0.00 C ATOM 82 NZ LYS A 6 10.086 8.868 5.748 1.00 0.00 N ATOM 0 H LYS A 6 11.769 3.708 2.295 1.00 0.00 H new ATOM 0 HA LYS A 6 10.278 4.380 4.718 1.00 0.00 H new ATOM 0 HB2 LYS A 6 11.199 5.669 2.300 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.468 5.911 2.418 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.876 6.557 4.904 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.582 6.612 4.506 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.969 8.207 2.574 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.351 8.278 3.242 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.935 9.087 4.693 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.669 10.172 4.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.008 9.732 6.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.135 8.537 5.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.572 8.131 6.297 1.00 0.00 H new ATOM 96 N GLU A 7 8.669 3.369 2.004 1.00 0.00 N ATOM 97 CA GLU A 7 7.372 2.778 1.577 1.00 0.00 C ATOM 98 C GLU A 7 7.135 1.484 2.352 1.00 0.00 C ATOM 99 O GLU A 7 6.050 1.221 2.825 1.00 0.00 O ATOM 100 CB GLU A 7 7.417 2.475 0.080 1.00 0.00 C ATOM 101 CG GLU A 7 7.848 3.728 -0.682 1.00 0.00 C ATOM 102 CD GLU A 7 6.691 4.220 -1.554 1.00 0.00 C ATOM 103 OE1 GLU A 7 6.344 3.521 -2.491 1.00 0.00 O ATOM 104 OE2 GLU A 7 6.173 5.287 -1.269 1.00 0.00 O ATOM 0 H GLU A 7 9.357 3.491 1.261 1.00 0.00 H new ATOM 0 HA GLU A 7 6.564 3.481 1.778 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.114 1.660 -0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.437 2.146 -0.265 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.146 4.508 0.019 1.00 0.00 H new ATOM 0 HG3 GLU A 7 8.717 3.508 -1.303 1.00 0.00 H new ATOM 111 N ASN A 8 8.146 0.677 2.500 1.00 0.00 N ATOM 112 CA ASN A 8 7.974 -0.592 3.256 1.00 0.00 C ATOM 113 C ASN A 8 7.226 -0.306 4.559 1.00 0.00 C ATOM 114 O ASN A 8 6.602 -1.177 5.133 1.00 0.00 O ATOM 115 CB ASN A 8 9.341 -1.182 3.571 1.00 0.00 C ATOM 116 CG ASN A 8 9.186 -2.648 3.976 1.00 0.00 C ATOM 117 OD1 ASN A 8 9.257 -2.979 5.144 1.00 0.00 O ATOM 118 ND2 ASN A 8 8.976 -3.548 3.055 1.00 0.00 N ATOM 0 H ASN A 8 9.083 0.841 2.131 1.00 0.00 H new ATOM 0 HA ASN A 8 7.403 -1.302 2.657 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.992 -1.102 2.701 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.814 -0.620 4.376 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.871 -4.529 3.315 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.916 -3.271 2.075 1.00 0.00 H new ATOM 125 N ILE A 9 7.288 0.909 5.034 1.00 0.00 N ATOM 126 CA ILE A 9 6.584 1.253 6.302 1.00 0.00 C ATOM 127 C ILE A 9 5.235 1.901 5.987 1.00 0.00 C ATOM 128 O ILE A 9 4.373 2.004 6.837 1.00 0.00 O ATOM 129 CB ILE A 9 7.439 2.231 7.104 1.00 0.00 C ATOM 130 CG1 ILE A 9 8.915 1.909 6.883 1.00 0.00 C ATOM 131 CG2 ILE A 9 7.104 2.099 8.590 1.00 0.00 C ATOM 132 CD1 ILE A 9 9.217 0.504 7.406 1.00 0.00 C ATOM 0 H ILE A 9 7.796 1.678 4.598 1.00 0.00 H new ATOM 0 HA ILE A 9 6.420 0.344 6.881 1.00 0.00 H new ATOM 0 HB ILE A 9 7.235 3.250 6.776 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.157 1.973 5.822 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.538 2.641 7.397 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.714 2.797 9.164 1.00 0.00 H new ATOM 0 HG22 ILE A 9 6.049 2.325 8.747 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.310 1.081 8.920 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.271 0.276 7.248 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.991 0.456 8.471 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.604 -0.222 6.872 1.00 0.00 H new ATOM 144 N ILE A 10 5.040 2.338 4.772 1.00 0.00 N ATOM 145 CA ILE A 10 3.741 2.975 4.413 1.00 0.00 C ATOM 146 C ILE A 10 3.101 2.172 3.279 1.00 0.00 C ATOM 147 O ILE A 10 1.965 1.751 3.361 1.00 0.00 O ATOM 148 CB ILE A 10 3.988 4.443 3.998 1.00 0.00 C ATOM 149 CG1 ILE A 10 2.891 5.325 4.599 1.00 0.00 C ATOM 150 CG2 ILE A 10 3.985 4.605 2.471 1.00 0.00 C ATOM 151 CD1 ILE A 10 1.525 4.864 4.088 1.00 0.00 C ATOM 0 H ILE A 10 5.722 2.282 4.015 1.00 0.00 H new ATOM 0 HA ILE A 10 3.062 2.978 5.265 1.00 0.00 H new ATOM 0 HB ILE A 10 4.968 4.742 4.370 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.921 5.270 5.687 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.059 6.367 4.328 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.162 5.650 2.216 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.772 3.988 2.038 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.019 4.293 2.074 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.745 5.493 4.517 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.498 4.942 3.001 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.358 3.828 4.381 1.00 0.00 H new ATOM 163 N PHE A 11 3.843 1.945 2.232 1.00 0.00 N ATOM 164 CA PHE A 11 3.327 1.159 1.092 1.00 0.00 C ATOM 165 C PHE A 11 2.548 -0.046 1.635 1.00 0.00 C ATOM 166 O PHE A 11 1.585 -0.494 1.046 1.00 0.00 O ATOM 167 CB PHE A 11 4.542 0.718 0.259 1.00 0.00 C ATOM 168 CG PHE A 11 4.392 -0.709 -0.212 1.00 0.00 C ATOM 169 CD1 PHE A 11 4.606 -1.762 0.685 1.00 0.00 C ATOM 170 CD2 PHE A 11 4.042 -0.975 -1.537 1.00 0.00 C ATOM 171 CE1 PHE A 11 4.469 -3.086 0.254 1.00 0.00 C ATOM 172 CE2 PHE A 11 3.902 -2.299 -1.971 1.00 0.00 C ATOM 173 CZ PHE A 11 4.116 -3.355 -1.075 1.00 0.00 C ATOM 0 H PHE A 11 4.800 2.279 2.122 1.00 0.00 H new ATOM 0 HA PHE A 11 2.649 1.739 0.466 1.00 0.00 H new ATOM 0 HB2 PHE A 11 4.655 1.378 -0.601 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.449 0.813 0.856 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.877 -1.553 1.709 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.879 -0.160 -2.227 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.635 -3.899 0.945 1.00 0.00 H new ATOM 0 HE2 PHE A 11 3.629 -2.506 -2.995 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.009 -4.376 -1.409 1.00 0.00 H new ATOM 183 N GLY A 12 2.959 -0.563 2.760 1.00 0.00 N ATOM 184 CA GLY A 12 2.242 -1.729 3.350 1.00 0.00 C ATOM 185 C GLY A 12 0.948 -1.240 3.999 1.00 0.00 C ATOM 186 O GLY A 12 -0.107 -1.817 3.822 1.00 0.00 O ATOM 0 H GLY A 12 3.760 -0.229 3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.021 -2.465 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.871 -2.223 4.090 1.00 0.00 H new ATOM 190 N VAL A 13 1.022 -0.171 4.741 1.00 0.00 N ATOM 191 CA VAL A 13 -0.199 0.373 5.396 1.00 0.00 C ATOM 192 C VAL A 13 -1.137 0.915 4.318 1.00 0.00 C ATOM 193 O VAL A 13 -2.344 0.876 4.450 1.00 0.00 O ATOM 194 CB VAL A 13 0.198 1.505 6.346 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.059 2.181 6.892 1.00 0.00 C ATOM 196 CG2 VAL A 13 1.011 0.933 7.509 1.00 0.00 C ATOM 0 H VAL A 13 1.879 0.351 4.923 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.701 -0.412 5.961 1.00 0.00 H new ATOM 0 HB VAL A 13 0.798 2.237 5.805 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.774 2.987 7.568 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.641 2.589 6.066 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.660 1.450 7.432 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.294 1.739 8.186 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.410 0.201 8.048 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.909 0.451 7.123 1.00 0.00 H new ATOM 206 N SER A 14 -0.586 1.417 3.247 1.00 0.00 N ATOM 207 CA SER A 14 -1.439 1.957 2.152 1.00 0.00 C ATOM 208 C SER A 14 -2.005 0.791 1.340 1.00 0.00 C ATOM 209 O SER A 14 -3.106 0.853 0.829 1.00 0.00 O ATOM 210 CB SER A 14 -0.596 2.853 1.245 1.00 0.00 C ATOM 211 OG SER A 14 -1.178 4.149 1.192 1.00 0.00 O ATOM 0 H SER A 14 0.419 1.476 3.083 1.00 0.00 H new ATOM 0 HA SER A 14 -2.257 2.541 2.574 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.424 2.915 1.623 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.539 2.426 0.244 1.00 0.00 H new ATOM 0 HG SER A 14 -0.639 4.726 0.612 1.00 0.00 H new ATOM 217 N TYR A 15 -1.263 -0.276 1.226 1.00 0.00 N ATOM 218 CA TYR A 15 -1.758 -1.450 0.456 1.00 0.00 C ATOM 219 C TYR A 15 -3.012 -1.991 1.134 1.00 0.00 C ATOM 220 O TYR A 15 -4.048 -2.141 0.516 1.00 0.00 O ATOM 221 CB TYR A 15 -0.684 -2.534 0.437 1.00 0.00 C ATOM 222 CG TYR A 15 -0.689 -3.232 -0.901 1.00 0.00 C ATOM 223 CD1 TYR A 15 -0.726 -2.481 -2.081 1.00 0.00 C ATOM 224 CD2 TYR A 15 -0.659 -4.630 -0.960 1.00 0.00 C ATOM 225 CE1 TYR A 15 -0.731 -3.128 -3.322 1.00 0.00 C ATOM 226 CE2 TYR A 15 -0.664 -5.278 -2.201 1.00 0.00 C ATOM 227 CZ TYR A 15 -0.700 -4.528 -3.382 1.00 0.00 C ATOM 228 OH TYR A 15 -0.705 -5.166 -4.605 1.00 0.00 O ATOM 0 H TYR A 15 -0.334 -0.385 1.634 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.988 -1.152 -0.567 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.295 -2.093 0.624 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.867 -3.254 1.234 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.751 -1.402 -2.034 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.632 -5.209 -0.049 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.759 -2.549 -4.233 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.640 -6.357 -2.247 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.680 -6.136 -4.468 1.00 0.00 H new ATOM 238 N ASP A 16 -2.933 -2.274 2.406 1.00 0.00 N ATOM 239 CA ASP A 16 -4.132 -2.791 3.119 1.00 0.00 C ATOM 240 C ASP A 16 -5.307 -1.859 2.832 1.00 0.00 C ATOM 241 O ASP A 16 -6.458 -2.240 2.927 1.00 0.00 O ATOM 242 CB ASP A 16 -3.857 -2.826 4.624 1.00 0.00 C ATOM 243 CG ASP A 16 -3.506 -4.254 5.047 1.00 0.00 C ATOM 244 OD1 ASP A 16 -2.335 -4.592 5.002 1.00 0.00 O ATOM 245 OD2 ASP A 16 -4.414 -4.984 5.407 1.00 0.00 O ATOM 0 H ASP A 16 -2.095 -2.170 2.978 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.365 -3.800 2.778 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.037 -2.151 4.870 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -4.732 -2.478 5.172 1.00 0.00 H new ATOM 250 N GLU A 17 -5.021 -0.636 2.473 1.00 0.00 N ATOM 251 CA GLU A 17 -6.108 0.332 2.170 1.00 0.00 C ATOM 252 C GLU A 17 -6.297 0.421 0.653 1.00 0.00 C ATOM 253 O GLU A 17 -7.306 0.898 0.171 1.00 0.00 O ATOM 254 CB GLU A 17 -5.729 1.711 2.718 1.00 0.00 C ATOM 255 CG GLU A 17 -6.993 2.551 2.907 1.00 0.00 C ATOM 256 CD GLU A 17 -6.649 3.820 3.691 1.00 0.00 C ATOM 257 OE1 GLU A 17 -5.874 4.614 3.185 1.00 0.00 O ATOM 258 OE2 GLU A 17 -7.168 3.976 4.783 1.00 0.00 O ATOM 0 H GLU A 17 -4.075 -0.267 2.377 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.036 -0.001 2.635 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.205 1.605 3.668 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.046 2.212 2.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.417 2.813 1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.749 1.975 3.440 1.00 0.00 H new ATOM 265 N TYR A 18 -5.334 -0.031 -0.108 1.00 0.00 N ATOM 266 CA TYR A 18 -5.467 0.034 -1.592 1.00 0.00 C ATOM 267 C TYR A 18 -6.083 -1.267 -2.116 1.00 0.00 C ATOM 268 O TYR A 18 -7.071 -1.257 -2.823 1.00 0.00 O ATOM 269 CB TYR A 18 -4.084 0.227 -2.219 1.00 0.00 C ATOM 270 CG TYR A 18 -4.036 1.550 -2.947 1.00 0.00 C ATOM 271 CD1 TYR A 18 -4.118 2.749 -2.228 1.00 0.00 C ATOM 272 CD2 TYR A 18 -3.910 1.577 -4.341 1.00 0.00 C ATOM 273 CE1 TYR A 18 -4.072 3.974 -2.903 1.00 0.00 C ATOM 274 CE2 TYR A 18 -3.862 2.802 -5.016 1.00 0.00 C ATOM 275 CZ TYR A 18 -3.944 4.001 -4.298 1.00 0.00 C ATOM 276 OH TYR A 18 -3.897 5.209 -4.963 1.00 0.00 O ATOM 0 H TYR A 18 -4.465 -0.441 0.233 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.112 0.871 -1.858 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.316 0.198 -1.446 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.871 -0.588 -2.911 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.217 2.728 -1.153 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.850 0.652 -4.896 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.135 4.899 -2.349 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.762 2.822 -6.091 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.805 5.049 -5.926 1.00 0.00 H new ATOM 286 N ARG A 19 -5.502 -2.386 -1.780 1.00 0.00 N ATOM 287 CA ARG A 19 -6.044 -3.688 -2.264 1.00 0.00 C ATOM 288 C ARG A 19 -7.510 -3.835 -1.843 1.00 0.00 C ATOM 289 O ARG A 19 -8.272 -4.549 -2.461 1.00 0.00 O ATOM 290 CB ARG A 19 -5.228 -4.832 -1.660 1.00 0.00 C ATOM 291 CG ARG A 19 -4.347 -5.458 -2.742 1.00 0.00 C ATOM 292 CD ARG A 19 -4.484 -6.980 -2.695 1.00 0.00 C ATOM 293 NE ARG A 19 -3.129 -7.601 -2.660 1.00 0.00 N ATOM 294 CZ ARG A 19 -2.953 -8.809 -3.116 1.00 0.00 C ATOM 295 NH1 ARG A 19 -3.956 -9.643 -3.158 1.00 0.00 N ATOM 296 NH2 ARG A 19 -1.775 -9.187 -3.528 1.00 0.00 N ATOM 0 H ARG A 19 -4.673 -2.455 -1.190 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.979 -3.720 -3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.610 -4.460 -0.843 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.894 -5.585 -1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.640 -5.086 -3.724 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.307 -5.171 -2.590 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.055 -7.277 -1.815 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.035 -7.333 -3.567 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.339 -7.080 -2.279 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.877 -9.349 -2.834 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.818 -10.589 -3.515 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.990 -8.537 -3.494 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.639 -10.133 -3.885 1.00 0.00 H new ATOM 310 N TYR A 20 -7.907 -3.174 -0.791 1.00 0.00 N ATOM 311 CA TYR A 20 -9.321 -3.288 -0.332 1.00 0.00 C ATOM 312 C TYR A 20 -10.254 -2.613 -1.341 1.00 0.00 C ATOM 313 O TYR A 20 -11.286 -3.145 -1.697 1.00 0.00 O ATOM 314 CB TYR A 20 -9.471 -2.611 1.031 1.00 0.00 C ATOM 315 CG TYR A 20 -10.918 -2.663 1.460 1.00 0.00 C ATOM 316 CD1 TYR A 20 -11.423 -3.815 2.073 1.00 0.00 C ATOM 317 CD2 TYR A 20 -11.752 -1.562 1.242 1.00 0.00 C ATOM 318 CE1 TYR A 20 -12.765 -3.864 2.469 1.00 0.00 C ATOM 319 CE2 TYR A 20 -13.094 -1.611 1.638 1.00 0.00 C ATOM 320 CZ TYR A 20 -13.601 -2.763 2.252 1.00 0.00 C ATOM 321 OH TYR A 20 -14.923 -2.812 2.642 1.00 0.00 O ATOM 0 H TYR A 20 -7.315 -2.561 -0.230 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.586 -4.342 -0.249 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -8.843 -3.111 1.769 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -9.134 -1.576 0.974 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.778 -4.665 2.240 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.361 -0.674 0.768 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -13.155 -4.753 2.943 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -13.738 -0.761 1.470 1.00 0.00 H new ATOM 0 HH TYR A 20 -15.362 -1.964 2.419 1.00 0.00 H new ATOM 331 N ARG A 21 -9.904 -1.443 -1.798 1.00 0.00 N ATOM 332 CA ARG A 21 -10.778 -0.733 -2.777 1.00 0.00 C ATOM 333 C ARG A 21 -10.700 -1.425 -4.140 1.00 0.00 C ATOM 334 O ARG A 21 -11.660 -1.459 -4.884 1.00 0.00 O ATOM 335 CB ARG A 21 -10.308 0.716 -2.919 1.00 0.00 C ATOM 336 CG ARG A 21 -11.209 1.632 -2.090 1.00 0.00 C ATOM 337 CD ARG A 21 -11.341 2.988 -2.788 1.00 0.00 C ATOM 338 NE ARG A 21 -10.992 4.077 -1.832 1.00 0.00 N ATOM 339 CZ ARG A 21 -11.821 5.069 -1.643 1.00 0.00 C ATOM 340 NH1 ARG A 21 -11.794 6.102 -2.440 1.00 0.00 N ATOM 341 NH2 ARG A 21 -12.675 5.026 -0.657 1.00 0.00 N ATOM 0 H ARG A 21 -9.052 -0.947 -1.537 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.808 -0.754 -2.420 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.274 0.808 -2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.333 1.016 -3.967 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.192 1.178 -1.966 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.791 1.764 -1.092 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.683 3.027 -3.656 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.359 3.123 -3.153 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.107 4.048 -1.326 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.126 6.135 -3.210 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.441 6.877 -2.293 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.695 4.218 -0.034 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.322 5.800 -0.509 1.00 0.00 H new ATOM 355 N SER A 22 -9.564 -1.967 -4.479 1.00 0.00 N ATOM 356 CA SER A 22 -9.424 -2.644 -5.800 1.00 0.00 C ATOM 357 C SER A 22 -10.138 -4.000 -5.777 1.00 0.00 C ATOM 358 O SER A 22 -10.212 -4.685 -6.778 1.00 0.00 O ATOM 359 CB SER A 22 -7.941 -2.859 -6.106 1.00 0.00 C ATOM 360 OG SER A 22 -7.800 -3.322 -7.444 1.00 0.00 O ATOM 0 H SER A 22 -8.725 -1.971 -3.899 1.00 0.00 H new ATOM 0 HA SER A 22 -9.874 -2.017 -6.570 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.391 -1.928 -5.971 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.516 -3.583 -5.411 1.00 0.00 H new ATOM 0 HG SER A 22 -8.552 -3.909 -7.668 1.00 0.00 H new ATOM 366 N VAL A 23 -10.659 -4.399 -4.648 1.00 0.00 N ATOM 367 CA VAL A 23 -11.357 -5.717 -4.584 1.00 0.00 C ATOM 368 C VAL A 23 -12.868 -5.506 -4.464 1.00 0.00 C ATOM 369 O VAL A 23 -13.652 -6.300 -4.944 1.00 0.00 O ATOM 370 CB VAL A 23 -10.857 -6.502 -3.370 1.00 0.00 C ATOM 371 CG1 VAL A 23 -11.549 -7.866 -3.324 1.00 0.00 C ATOM 372 CG2 VAL A 23 -9.346 -6.706 -3.483 1.00 0.00 C ATOM 0 H VAL A 23 -10.633 -3.875 -3.773 1.00 0.00 H new ATOM 0 HA VAL A 23 -11.145 -6.275 -5.496 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.084 -5.946 -2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.193 -8.426 -2.459 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -12.627 -7.725 -3.246 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.321 -8.421 -4.234 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.989 -7.265 -2.618 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.121 -7.262 -4.393 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.850 -5.736 -3.518 1.00 0.00 H new ATOM 382 N ILE A 24 -13.287 -4.450 -3.825 1.00 0.00 N ATOM 383 CA ILE A 24 -14.750 -4.208 -3.677 1.00 0.00 C ATOM 384 C ILE A 24 -15.180 -3.059 -4.592 1.00 0.00 C ATOM 385 O ILE A 24 -16.349 -2.883 -4.873 1.00 0.00 O ATOM 386 CB ILE A 24 -15.065 -3.850 -2.224 1.00 0.00 C ATOM 387 CG1 ILE A 24 -14.879 -5.088 -1.343 1.00 0.00 C ATOM 388 CG2 ILE A 24 -16.512 -3.367 -2.119 1.00 0.00 C ATOM 389 CD1 ILE A 24 -13.392 -5.436 -1.256 1.00 0.00 C ATOM 0 H ILE A 24 -12.683 -3.746 -3.400 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.293 -5.111 -3.955 1.00 0.00 H new ATOM 0 HB ILE A 24 -14.392 -3.060 -1.891 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -15.278 -4.901 -0.346 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -15.436 -5.929 -1.757 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -16.736 -3.112 -1.083 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -16.648 -2.487 -2.747 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -17.185 -4.158 -2.452 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -13.261 -6.318 -0.629 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.007 -5.641 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -12.847 -4.598 -0.822 1.00 0.00 H new ATOM 401 N LYS A 25 -14.248 -2.276 -5.060 1.00 0.00 N ATOM 402 CA LYS A 25 -14.613 -1.142 -5.955 1.00 0.00 C ATOM 403 C LYS A 25 -13.546 -0.979 -7.040 1.00 0.00 C ATOM 404 O LYS A 25 -12.547 -0.316 -6.848 1.00 0.00 O ATOM 405 CB LYS A 25 -14.706 0.146 -5.134 1.00 0.00 C ATOM 406 CG LYS A 25 -15.677 1.115 -5.813 1.00 0.00 C ATOM 407 CD LYS A 25 -16.744 1.557 -4.811 1.00 0.00 C ATOM 408 CE LYS A 25 -17.822 0.476 -4.701 1.00 0.00 C ATOM 409 NZ LYS A 25 -19.114 1.214 -4.750 1.00 0.00 N ATOM 0 H LYS A 25 -13.252 -2.372 -4.862 1.00 0.00 H new ATOM 0 HA LYS A 25 -15.576 -1.346 -6.423 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -15.047 -0.078 -4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.721 0.605 -5.044 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.136 1.983 -6.190 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -16.146 0.634 -6.671 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.291 1.734 -3.836 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -17.190 2.499 -5.131 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -17.746 -0.242 -5.518 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -17.724 -0.086 -3.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -19.902 0.539 -4.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -19.161 1.885 -3.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -19.183 1.734 -5.648 1.00 0.00 H new ATOM 423 N ALA A 26 -13.751 -1.579 -8.182 1.00 0.00 N ATOM 424 CA ALA A 26 -12.749 -1.457 -9.279 1.00 0.00 C ATOM 425 C ALA A 26 -13.410 -0.820 -10.503 1.00 0.00 C ATOM 426 O ALA A 26 -12.755 -0.024 -11.158 1.00 0.00 O ATOM 427 CB ALA A 26 -12.224 -2.845 -9.649 1.00 0.00 C ATOM 428 OXT ALA A 26 -14.558 -1.137 -10.765 1.00 0.00 O ATOM 0 H ALA A 26 -14.569 -2.148 -8.402 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.920 -0.833 -8.946 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.491 -2.755 -10.451 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.754 -3.300 -8.777 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.052 -3.470 -9.982 1.00 0.00 H new TER 434 ALA A 26