USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 288 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 SER N :NH3+ 155:sc= 0.215 (180deg=0.0297) USER MOD Single : A 1 SER OG : rot 180:sc= 0.13 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.358 USER MOD Single : A 12 HIS : no HD1:sc= -1.1 X(o=-1.1,f=-0.95) USER MOD Single : A 14 HIS : no HD1:sc= -1.68 X(o=-1.7,f=-1.7!) USER MOD Single : A 15 GLN : amide:sc= -0.292 X(o=-0.29,f=-0.17) USER MOD Single : A 16 ASN : amide:sc= -0.0708 X(o=-0.071,f=-0.0013) USER MOD Single : A 21 GLN : amide:sc= 0.983 K(o=0.98,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 MET CE :methyl -153:sc= -0.0117 (180deg=-0.49) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -23.463 13.125 4.330 1.00 0.00 N ATOM 2 CA SER A 1 -22.713 12.215 3.410 1.00 0.00 C ATOM 3 C SER A 1 -21.396 11.779 4.064 1.00 0.00 C ATOM 4 O SER A 1 -20.321 12.081 3.580 1.00 0.00 O ATOM 5 CB SER A 1 -22.446 13.046 2.152 1.00 0.00 C ATOM 6 OG SER A 1 -23.659 13.652 1.720 1.00 0.00 O ATOM 0 H1 SER A 1 -24.096 13.736 3.775 1.00 0.00 H new ATOM 0 H2 SER A 1 -24.026 12.558 4.996 1.00 0.00 H new ATOM 0 H3 SER A 1 -22.790 13.715 4.860 1.00 0.00 H new ATOM 0 HA SER A 1 -23.270 11.307 3.180 1.00 0.00 H new ATOM 0 HB2 SER A 1 -21.698 13.811 2.360 1.00 0.00 H new ATOM 0 HB3 SER A 1 -22.042 12.412 1.363 1.00 0.00 H new ATOM 0 HG SER A 1 -23.490 14.186 0.916 1.00 0.00 H new ATOM 11 N ASP A 2 -21.477 11.076 5.167 1.00 0.00 N ATOM 12 CA ASP A 2 -20.236 10.624 5.867 1.00 0.00 C ATOM 13 C ASP A 2 -20.403 9.181 6.368 1.00 0.00 C ATOM 14 O ASP A 2 -21.360 8.508 6.031 1.00 0.00 O ATOM 15 CB ASP A 2 -20.076 11.591 7.049 1.00 0.00 C ATOM 16 CG ASP A 2 -19.953 13.029 6.534 1.00 0.00 C ATOM 17 OD1 ASP A 2 -18.850 13.425 6.199 1.00 0.00 O ATOM 18 OD2 ASP A 2 -20.968 13.709 6.482 1.00 0.00 O ATOM 0 H ASP A 2 -22.351 10.796 5.613 1.00 0.00 H new ATOM 0 HA ASP A 2 -19.365 10.631 5.212 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -20.933 11.507 7.717 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -19.192 11.327 7.629 1.00 0.00 H new ATOM 23 N LEU A 3 -19.475 8.709 7.170 1.00 0.00 N ATOM 24 CA LEU A 3 -19.554 7.310 7.711 1.00 0.00 C ATOM 25 C LEU A 3 -19.706 6.288 6.570 1.00 0.00 C ATOM 26 O LEU A 3 -20.705 5.599 6.478 1.00 0.00 O ATOM 27 CB LEU A 3 -20.787 7.308 8.618 1.00 0.00 C ATOM 28 CG LEU A 3 -20.616 6.256 9.720 1.00 0.00 C ATOM 29 CD1 LEU A 3 -20.818 6.910 11.089 1.00 0.00 C ATOM 30 CD2 LEU A 3 -21.653 5.145 9.530 1.00 0.00 C ATOM 0 H LEU A 3 -18.658 9.238 7.476 1.00 0.00 H new ATOM 0 HA LEU A 3 -18.650 7.028 8.251 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.926 8.294 9.061 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -21.681 7.093 8.032 1.00 0.00 H new ATOM 0 HG LEU A 3 -19.613 5.833 9.664 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.696 6.161 11.872 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -20.081 7.701 11.226 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -21.821 7.334 11.145 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -21.532 4.397 10.313 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -22.655 5.570 9.585 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.511 4.677 8.556 1.00 0.00 H new ATOM 42 N PRO A 4 -18.697 6.225 5.734 1.00 0.00 N ATOM 43 CA PRO A 4 -18.706 5.287 4.588 1.00 0.00 C ATOM 44 C PRO A 4 -18.251 3.888 5.034 1.00 0.00 C ATOM 45 O PRO A 4 -17.242 3.376 4.585 1.00 0.00 O ATOM 46 CB PRO A 4 -17.709 5.911 3.618 1.00 0.00 C ATOM 47 CG PRO A 4 -16.784 6.740 4.461 1.00 0.00 C ATOM 48 CD PRO A 4 -17.468 7.019 5.780 1.00 0.00 C ATOM 0 HA PRO A 4 -19.693 5.150 4.146 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -17.160 5.143 3.074 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -18.218 6.526 2.875 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.844 6.213 4.624 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.542 7.674 3.954 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -16.840 6.728 6.622 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -17.686 8.081 5.897 1.00 0.00 H new ATOM 56 N ALA A 5 -18.996 3.269 5.912 1.00 0.00 N ATOM 57 CA ALA A 5 -18.624 1.904 6.395 1.00 0.00 C ATOM 58 C ALA A 5 -19.763 0.918 6.115 1.00 0.00 C ATOM 59 O ALA A 5 -20.267 0.259 7.009 1.00 0.00 O ATOM 60 CB ALA A 5 -18.399 2.064 7.899 1.00 0.00 C ATOM 0 H ALA A 5 -19.850 3.651 6.318 1.00 0.00 H new ATOM 0 HA ALA A 5 -17.739 1.512 5.894 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -18.121 1.102 8.330 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -17.599 2.784 8.073 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -19.316 2.420 8.368 1.00 0.00 H new ATOM 66 N LEU A 6 -20.172 0.814 4.877 1.00 0.00 N ATOM 67 CA LEU A 6 -21.281 -0.127 4.523 1.00 0.00 C ATOM 68 C LEU A 6 -20.754 -1.566 4.467 1.00 0.00 C ATOM 69 O LEU A 6 -21.234 -2.435 5.170 1.00 0.00 O ATOM 70 CB LEU A 6 -21.775 0.323 3.141 1.00 0.00 C ATOM 71 CG LEU A 6 -23.245 0.743 3.233 1.00 0.00 C ATOM 72 CD1 LEU A 6 -23.334 2.201 3.689 1.00 0.00 C ATOM 73 CD2 LEU A 6 -23.904 0.599 1.859 1.00 0.00 C ATOM 0 H LEU A 6 -19.786 1.340 4.093 1.00 0.00 H new ATOM 0 HA LEU A 6 -22.084 -0.110 5.260 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -21.170 1.155 2.781 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -21.662 -0.488 2.421 1.00 0.00 H new ATOM 0 HG LEU A 6 -23.759 0.106 3.953 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -24.381 2.499 3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -22.866 2.305 4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -22.819 2.839 2.971 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -24.950 0.898 1.924 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -23.389 1.236 1.140 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -23.843 -0.439 1.533 1.00 0.00 H new ATOM 85 N SER A 7 -19.770 -1.822 3.641 1.00 0.00 N ATOM 86 CA SER A 7 -19.211 -3.204 3.543 1.00 0.00 C ATOM 87 C SER A 7 -17.683 -3.148 3.422 1.00 0.00 C ATOM 88 O SER A 7 -16.978 -3.197 4.411 1.00 0.00 O ATOM 89 CB SER A 7 -19.850 -3.809 2.287 1.00 0.00 C ATOM 90 OG SER A 7 -21.252 -3.941 2.485 1.00 0.00 O ATOM 0 H SER A 7 -19.330 -1.133 3.031 1.00 0.00 H new ATOM 0 HA SER A 7 -19.429 -3.805 4.426 1.00 0.00 H new ATOM 0 HB2 SER A 7 -19.652 -3.174 1.423 1.00 0.00 H new ATOM 0 HB3 SER A 7 -19.409 -4.783 2.074 1.00 0.00 H new ATOM 0 HG SER A 7 -21.661 -4.326 1.682 1.00 0.00 H new ATOM 96 N THR A 8 -17.168 -3.042 2.221 1.00 0.00 N ATOM 97 CA THR A 8 -15.684 -2.980 2.031 1.00 0.00 C ATOM 98 C THR A 8 -15.348 -2.129 0.795 1.00 0.00 C ATOM 99 O THR A 8 -14.666 -2.573 -0.111 1.00 0.00 O ATOM 100 CB THR A 8 -15.240 -4.439 1.825 1.00 0.00 C ATOM 101 OG1 THR A 8 -15.931 -5.291 2.732 1.00 0.00 O ATOM 102 CG2 THR A 8 -13.734 -4.556 2.070 1.00 0.00 C ATOM 0 H THR A 8 -17.714 -2.996 1.360 1.00 0.00 H new ATOM 0 HA THR A 8 -15.177 -2.523 2.881 1.00 0.00 H new ATOM 0 HB THR A 8 -15.471 -4.739 0.803 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.644 -6.218 2.593 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.421 -5.590 1.924 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.200 -3.913 1.370 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.506 -4.249 3.091 1.00 0.00 H new ATOM 110 N GLY A 9 -15.830 -0.911 0.751 1.00 0.00 N ATOM 111 CA GLY A 9 -15.550 -0.031 -0.425 1.00 0.00 C ATOM 112 C GLY A 9 -14.483 1.003 -0.058 1.00 0.00 C ATOM 113 O GLY A 9 -13.308 0.801 -0.300 1.00 0.00 O ATOM 0 H GLY A 9 -16.406 -0.488 1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.211 -0.633 -1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.464 0.473 -0.740 1.00 0.00 H new ATOM 117 N LEU A 10 -14.886 2.107 0.526 1.00 0.00 N ATOM 118 CA LEU A 10 -13.897 3.164 0.914 1.00 0.00 C ATOM 119 C LEU A 10 -12.853 2.590 1.880 1.00 0.00 C ATOM 120 O LEU A 10 -11.679 2.894 1.782 1.00 0.00 O ATOM 121 CB LEU A 10 -14.721 4.263 1.597 1.00 0.00 C ATOM 122 CG LEU A 10 -15.003 5.389 0.597 1.00 0.00 C ATOM 123 CD1 LEU A 10 -16.305 5.096 -0.154 1.00 0.00 C ATOM 124 CD2 LEU A 10 -15.135 6.719 1.345 1.00 0.00 C ATOM 0 H LEU A 10 -15.857 2.322 0.751 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.351 3.548 0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.659 3.850 1.970 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.180 4.655 2.459 1.00 0.00 H new ATOM 0 HG LEU A 10 -14.180 5.452 -0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -16.504 5.898 -0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.211 4.151 -0.690 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -17.128 5.029 0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -15.336 7.519 0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.956 6.655 2.059 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -14.207 6.931 1.877 1.00 0.00 H new ATOM 136 N LEU A 11 -13.271 1.754 2.802 1.00 0.00 N ATOM 137 CA LEU A 11 -12.303 1.145 3.770 1.00 0.00 C ATOM 138 C LEU A 11 -11.217 0.373 3.005 1.00 0.00 C ATOM 139 O LEU A 11 -10.037 0.540 3.251 1.00 0.00 O ATOM 140 CB LEU A 11 -13.140 0.191 4.632 1.00 0.00 C ATOM 141 CG LEU A 11 -12.722 0.322 6.100 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.883 -0.105 7.001 1.00 0.00 C ATOM 143 CD2 LEU A 11 -11.511 -0.576 6.370 1.00 0.00 C ATOM 0 H LEU A 11 -14.242 1.467 2.926 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.797 1.895 4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.200 0.422 4.523 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.001 -0.836 4.294 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.459 1.359 6.311 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.586 -0.012 8.046 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.745 0.534 6.811 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.146 -1.142 6.789 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.214 -0.482 7.415 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.773 -1.613 6.159 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.683 -0.273 5.729 1.00 0.00 H new ATOM 155 N HIS A 12 -11.615 -0.457 2.068 1.00 0.00 N ATOM 156 CA HIS A 12 -10.615 -1.232 1.268 1.00 0.00 C ATOM 157 C HIS A 12 -9.798 -0.273 0.394 1.00 0.00 C ATOM 158 O HIS A 12 -8.590 -0.391 0.297 1.00 0.00 O ATOM 159 CB HIS A 12 -11.441 -2.186 0.395 1.00 0.00 C ATOM 160 CG HIS A 12 -10.848 -3.569 0.452 1.00 0.00 C ATOM 161 ND1 HIS A 12 -10.674 -4.347 -0.683 1.00 0.00 N ATOM 162 CD2 HIS A 12 -10.391 -4.331 1.499 1.00 0.00 C ATOM 163 CE1 HIS A 12 -10.133 -5.516 -0.294 1.00 0.00 C ATOM 164 NE2 HIS A 12 -9.940 -5.559 1.027 1.00 0.00 N ATOM 0 H HIS A 12 -12.590 -0.630 1.824 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.912 -1.776 1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.474 -2.208 0.741 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.458 -1.829 -0.635 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.383 -4.023 2.534 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.885 -6.322 -0.968 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.547 -6.327 1.572 1.00 0.00 H new ATOM 172 N LEU A 13 -10.450 0.682 -0.230 1.00 0.00 N ATOM 173 CA LEU A 13 -9.719 1.666 -1.091 1.00 0.00 C ATOM 174 C LEU A 13 -8.653 2.398 -0.264 1.00 0.00 C ATOM 175 O LEU A 13 -7.548 2.618 -0.724 1.00 0.00 O ATOM 176 CB LEU A 13 -10.793 2.647 -1.578 1.00 0.00 C ATOM 177 CG LEU A 13 -10.192 3.594 -2.624 1.00 0.00 C ATOM 178 CD1 LEU A 13 -11.118 3.669 -3.840 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.034 4.990 -2.018 1.00 0.00 C ATOM 0 H LEU A 13 -11.459 0.822 -0.179 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.203 1.186 -1.923 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.631 2.099 -2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.184 3.220 -0.737 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.217 3.219 -2.933 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.690 4.342 -4.583 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.231 2.675 -4.273 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.094 4.043 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.607 5.663 -2.761 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.009 5.364 -1.707 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.373 4.938 -1.153 1.00 0.00 H new ATOM 191 N HIS A 14 -8.975 2.765 0.956 1.00 0.00 N ATOM 192 CA HIS A 14 -7.978 3.470 1.821 1.00 0.00 C ATOM 193 C HIS A 14 -6.738 2.586 2.012 1.00 0.00 C ATOM 194 O HIS A 14 -5.617 3.041 1.881 1.00 0.00 O ATOM 195 CB HIS A 14 -8.694 3.695 3.158 1.00 0.00 C ATOM 196 CG HIS A 14 -7.731 4.291 4.149 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.376 5.630 4.122 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.034 3.739 5.196 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.501 5.838 5.124 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.258 4.717 5.810 1.00 0.00 N ATOM 0 H HIS A 14 -9.885 2.606 1.388 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.639 4.409 1.384 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.547 4.359 3.019 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.084 2.751 3.537 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.081 2.703 5.497 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.050 6.794 5.346 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.637 4.603 6.611 1.00 0.00 H new ATOM 208 N GLN A 15 -6.935 1.323 2.307 1.00 0.00 N ATOM 209 CA GLN A 15 -5.772 0.401 2.489 1.00 0.00 C ATOM 210 C GLN A 15 -5.034 0.233 1.157 1.00 0.00 C ATOM 211 O GLN A 15 -3.828 0.110 1.122 1.00 0.00 O ATOM 212 CB GLN A 15 -6.374 -0.932 2.950 1.00 0.00 C ATOM 213 CG GLN A 15 -5.706 -1.377 4.257 1.00 0.00 C ATOM 214 CD GLN A 15 -6.001 -0.363 5.369 1.00 0.00 C ATOM 215 OE1 GLN A 15 -5.102 0.074 6.060 1.00 0.00 O ATOM 216 NE2 GLN A 15 -7.229 0.032 5.577 1.00 0.00 N ATOM 0 H GLN A 15 -7.851 0.892 2.429 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.050 0.781 3.213 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.449 -0.825 3.098 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.232 -1.691 2.181 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.073 -2.362 4.545 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.629 -1.467 4.112 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.987 -0.332 4.999 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.430 0.705 6.317 1.00 0.00 H new ATOM 225 N ASN A 16 -5.751 0.247 0.059 1.00 0.00 N ATOM 226 CA ASN A 16 -5.089 0.107 -1.274 1.00 0.00 C ATOM 227 C ASN A 16 -4.172 1.313 -1.553 1.00 0.00 C ATOM 228 O ASN A 16 -3.341 1.274 -2.439 1.00 0.00 O ATOM 229 CB ASN A 16 -6.237 0.059 -2.287 1.00 0.00 C ATOM 230 CG ASN A 16 -5.802 -0.727 -3.526 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.852 -0.219 -4.629 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.377 -1.954 -3.394 1.00 0.00 N ATOM 0 H ASN A 16 -6.765 0.349 0.029 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.461 -0.782 -1.326 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.112 -0.409 -1.837 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.527 1.071 -2.570 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.088 -2.485 -4.216 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.334 -2.382 -2.469 1.00 0.00 H new ATOM 239 N ILE A 17 -4.318 2.378 -0.800 1.00 0.00 N ATOM 240 CA ILE A 17 -3.457 3.581 -1.010 1.00 0.00 C ATOM 241 C ILE A 17 -2.445 3.700 0.141 1.00 0.00 C ATOM 242 O ILE A 17 -1.304 4.068 -0.065 1.00 0.00 O ATOM 243 CB ILE A 17 -4.430 4.770 -1.007 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.382 4.666 -2.209 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.648 6.085 -1.088 1.00 0.00 C ATOM 246 CD1 ILE A 17 -4.581 4.645 -3.516 1.00 0.00 C ATOM 0 H ILE A 17 -5.000 2.464 -0.046 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.884 3.533 -1.936 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.009 4.752 -0.083 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.985 3.761 -2.128 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.072 5.510 -2.210 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.345 6.923 -1.085 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.981 6.165 -0.230 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.061 6.104 -2.007 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.265 4.571 -4.361 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.998 5.562 -3.600 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.909 3.787 -3.517 1.00 0.00 H new ATOM 258 N VAL A 18 -2.860 3.397 1.348 1.00 0.00 N ATOM 259 CA VAL A 18 -1.930 3.496 2.519 1.00 0.00 C ATOM 260 C VAL A 18 -1.082 2.225 2.648 1.00 0.00 C ATOM 261 O VAL A 18 0.105 2.288 2.903 1.00 0.00 O ATOM 262 CB VAL A 18 -2.844 3.664 3.742 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.016 3.574 5.026 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.532 5.030 3.681 1.00 0.00 C ATOM 0 H VAL A 18 -3.804 3.085 1.574 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.230 4.325 2.415 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.594 2.873 3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.670 3.694 5.890 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.525 2.602 5.075 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.263 4.362 5.029 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.181 5.150 4.549 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.778 5.817 3.680 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.128 5.097 2.771 1.00 0.00 H new ATOM 274 N ASP A 19 -1.685 1.077 2.475 1.00 0.00 N ATOM 275 CA ASP A 19 -0.919 -0.205 2.594 1.00 0.00 C ATOM 276 C ASP A 19 -0.072 -0.473 1.338 1.00 0.00 C ATOM 277 O ASP A 19 0.661 -1.440 1.281 1.00 0.00 O ATOM 278 CB ASP A 19 -1.979 -1.299 2.771 1.00 0.00 C ATOM 279 CG ASP A 19 -1.697 -2.078 4.057 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.889 -2.991 4.010 1.00 0.00 O ATOM 281 OD2 ASP A 19 -2.293 -1.748 5.069 1.00 0.00 O ATOM 0 H ASP A 19 -2.675 0.970 2.256 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.221 -0.171 3.430 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.973 -0.854 2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.968 -1.973 1.915 1.00 0.00 H new ATOM 286 N VAL A 20 -0.153 0.368 0.337 1.00 0.00 N ATOM 287 CA VAL A 20 0.666 0.143 -0.893 1.00 0.00 C ATOM 288 C VAL A 20 1.791 1.183 -0.980 1.00 0.00 C ATOM 289 O VAL A 20 2.840 0.925 -1.537 1.00 0.00 O ATOM 290 CB VAL A 20 -0.310 0.281 -2.066 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.439 0.067 -3.383 1.00 0.00 C ATOM 292 CG2 VAL A 20 -1.410 -0.777 -1.936 1.00 0.00 C ATOM 0 H VAL A 20 -0.748 1.196 0.318 1.00 0.00 H new ATOM 0 HA VAL A 20 1.147 -0.835 -0.894 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.752 1.277 -2.055 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.256 0.165 -4.217 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.228 0.813 -3.478 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.879 -0.930 -3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.107 -0.682 -2.769 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.962 -1.771 -1.949 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.945 -0.632 -0.997 1.00 0.00 H new ATOM 302 N GLN A 21 1.588 2.351 -0.425 1.00 0.00 N ATOM 303 CA GLN A 21 2.654 3.401 -0.467 1.00 0.00 C ATOM 304 C GLN A 21 3.715 3.123 0.607 1.00 0.00 C ATOM 305 O GLN A 21 4.893 3.333 0.388 1.00 0.00 O ATOM 306 CB GLN A 21 1.933 4.723 -0.184 1.00 0.00 C ATOM 307 CG GLN A 21 1.465 5.342 -1.503 1.00 0.00 C ATOM 308 CD GLN A 21 0.781 6.684 -1.228 1.00 0.00 C ATOM 309 OE1 GLN A 21 1.317 7.728 -1.542 1.00 0.00 O ATOM 310 NE2 GLN A 21 -0.389 6.703 -0.648 1.00 0.00 N ATOM 0 H GLN A 21 0.731 2.624 0.056 1.00 0.00 H new ATOM 0 HA GLN A 21 3.171 3.422 -1.426 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.080 4.551 0.472 1.00 0.00 H new ATOM 0 HB3 GLN A 21 2.601 5.410 0.335 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.315 5.486 -2.170 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.774 4.667 -2.008 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.841 5.828 -0.383 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -0.850 7.593 -0.460 1.00 0.00 H new ATOM 319 N TYR A 22 3.306 2.650 1.761 1.00 0.00 N ATOM 320 CA TYR A 22 4.291 2.354 2.850 1.00 0.00 C ATOM 321 C TYR A 22 5.249 1.227 2.418 1.00 0.00 C ATOM 322 O TYR A 22 6.403 1.206 2.804 1.00 0.00 O ATOM 323 CB TYR A 22 3.434 1.953 4.072 1.00 0.00 C ATOM 324 CG TYR A 22 3.316 0.448 4.190 1.00 0.00 C ATOM 325 CD1 TYR A 22 4.295 -0.282 4.875 1.00 0.00 C ATOM 326 CD2 TYR A 22 2.224 -0.213 3.622 1.00 0.00 C ATOM 327 CE1 TYR A 22 4.180 -1.673 4.986 1.00 0.00 C ATOM 328 CE2 TYR A 22 2.109 -1.603 3.733 1.00 0.00 C ATOM 329 CZ TYR A 22 3.086 -2.333 4.416 1.00 0.00 C ATOM 330 OH TYR A 22 2.972 -3.704 4.526 1.00 0.00 O ATOM 0 H TYR A 22 2.332 2.456 1.995 1.00 0.00 H new ATOM 0 HA TYR A 22 4.927 3.208 3.083 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.880 2.357 4.981 1.00 0.00 H new ATOM 0 HB3 TYR A 22 2.440 2.392 3.982 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.138 0.228 5.317 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.467 0.350 3.096 1.00 0.00 H new ATOM 0 HE1 TYR A 22 4.936 -2.237 5.512 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.265 -2.112 3.291 1.00 0.00 H new ATOM 0 HH TYR A 22 2.154 -4.001 4.076 1.00 0.00 H new ATOM 340 N MET A 23 4.776 0.299 1.618 1.00 0.00 N ATOM 341 CA MET A 23 5.656 -0.822 1.158 1.00 0.00 C ATOM 342 C MET A 23 6.474 -0.409 -0.077 1.00 0.00 C ATOM 343 O MET A 23 7.420 -1.078 -0.447 1.00 0.00 O ATOM 344 CB MET A 23 4.697 -1.965 0.805 1.00 0.00 C ATOM 345 CG MET A 23 5.065 -3.215 1.608 1.00 0.00 C ATOM 346 SD MET A 23 5.793 -4.451 0.502 1.00 0.00 S ATOM 347 CE MET A 23 7.527 -4.133 0.912 1.00 0.00 C ATOM 0 H MET A 23 3.820 0.270 1.265 1.00 0.00 H new ATOM 0 HA MET A 23 6.375 -1.109 1.925 1.00 0.00 H new ATOM 0 HB2 MET A 23 3.670 -1.671 1.022 1.00 0.00 H new ATOM 0 HB3 MET A 23 4.748 -2.179 -0.263 1.00 0.00 H new ATOM 0 HG2 MET A 23 5.771 -2.958 2.398 1.00 0.00 H new ATOM 0 HG3 MET A 23 4.178 -3.623 2.093 1.00 0.00 H new ATOM 0 HE1 MET A 23 8.157 -4.401 0.064 1.00 0.00 H new ATOM 0 HE2 MET A 23 7.659 -3.076 1.141 1.00 0.00 H new ATOM 0 HE3 MET A 23 7.811 -4.730 1.778 1.00 0.00 H new ATOM 357 N TYR A 24 6.125 0.684 -0.716 1.00 0.00 N ATOM 358 CA TYR A 24 6.889 1.128 -1.923 1.00 0.00 C ATOM 359 C TYR A 24 7.896 2.226 -1.544 1.00 0.00 C ATOM 360 O TYR A 24 8.050 3.210 -2.245 1.00 0.00 O ATOM 361 CB TYR A 24 5.826 1.668 -2.888 1.00 0.00 C ATOM 362 CG TYR A 24 5.325 0.549 -3.775 1.00 0.00 C ATOM 363 CD1 TYR A 24 4.719 -0.581 -3.210 1.00 0.00 C ATOM 364 CD2 TYR A 24 5.463 0.645 -5.165 1.00 0.00 C ATOM 365 CE1 TYR A 24 4.254 -1.613 -4.032 1.00 0.00 C ATOM 366 CE2 TYR A 24 4.998 -0.387 -5.988 1.00 0.00 C ATOM 367 CZ TYR A 24 4.393 -1.515 -5.421 1.00 0.00 C ATOM 368 OH TYR A 24 3.934 -2.533 -6.232 1.00 0.00 O ATOM 0 H TYR A 24 5.345 1.286 -0.453 1.00 0.00 H new ATOM 0 HA TYR A 24 7.466 0.318 -2.369 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.997 2.099 -2.327 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.247 2.467 -3.498 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.611 -0.655 -2.138 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.929 1.516 -5.602 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.788 -2.484 -3.595 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.106 -0.313 -7.060 1.00 0.00 H new ATOM 0 HH TYR A 24 4.107 -2.307 -7.170 1.00 0.00 H new ATOM 378 N GLY A 25 8.584 2.059 -0.442 1.00 0.00 N ATOM 379 CA GLY A 25 9.583 3.084 -0.013 1.00 0.00 C ATOM 380 C GLY A 25 10.566 2.463 0.985 1.00 0.00 C ATOM 381 O GLY A 25 10.804 3.002 2.048 1.00 0.00 O ATOM 0 H GLY A 25 8.496 1.255 0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.123 3.465 -0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.074 3.933 0.444 1.00 0.00 H new ATOM 385 N LEU A 26 11.141 1.332 0.650 1.00 0.00 N ATOM 386 CA LEU A 26 12.113 0.672 1.580 1.00 0.00 C ATOM 387 C LEU A 26 13.539 0.702 1.007 1.00 0.00 C ATOM 388 O LEU A 26 14.488 0.360 1.686 1.00 0.00 O ATOM 389 CB LEU A 26 11.621 -0.772 1.714 1.00 0.00 C ATOM 390 CG LEU A 26 10.876 -0.943 3.041 1.00 0.00 C ATOM 391 CD1 LEU A 26 9.416 -0.514 2.871 1.00 0.00 C ATOM 392 CD2 LEU A 26 10.928 -2.411 3.469 1.00 0.00 C ATOM 0 H LEU A 26 10.979 0.837 -0.227 1.00 0.00 H new ATOM 0 HA LEU A 26 12.158 1.184 2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.963 -1.021 0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.465 -1.460 1.669 1.00 0.00 H new ATOM 0 HG LEU A 26 11.349 -0.323 3.803 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.888 -0.637 3.817 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.377 0.532 2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.942 -1.131 2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.398 -2.534 4.414 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.457 -3.030 2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.967 -2.717 3.593 1.00 0.00 H new ATOM 404 N SER A 27 13.699 1.106 -0.232 1.00 0.00 N ATOM 405 CA SER A 27 15.066 1.156 -0.845 1.00 0.00 C ATOM 406 C SER A 27 15.981 2.134 -0.082 1.00 0.00 C ATOM 407 O SER A 27 17.078 1.765 0.294 1.00 0.00 O ATOM 408 CB SER A 27 14.849 1.625 -2.286 1.00 0.00 C ATOM 409 OG SER A 27 14.296 0.559 -3.046 1.00 0.00 O ATOM 0 H SER A 27 12.941 1.404 -0.846 1.00 0.00 H new ATOM 0 HA SER A 27 15.559 0.184 -0.805 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.180 2.486 -2.304 1.00 0.00 H new ATOM 0 HB3 SER A 27 15.794 1.947 -2.723 1.00 0.00 H new ATOM 0 HG SER A 27 14.154 0.855 -3.969 1.00 0.00 H new ATOM 415 N PRO A 28 15.510 3.349 0.131 1.00 0.00 N ATOM 416 CA PRO A 28 16.327 4.356 0.864 1.00 0.00 C ATOM 417 C PRO A 28 16.441 4.001 2.356 1.00 0.00 C ATOM 418 O PRO A 28 17.307 4.495 3.052 1.00 0.00 O ATOM 419 CB PRO A 28 15.557 5.660 0.667 1.00 0.00 C ATOM 420 CG PRO A 28 14.147 5.239 0.411 1.00 0.00 C ATOM 421 CD PRO A 28 14.206 3.899 -0.272 1.00 0.00 C ATOM 0 HA PRO A 28 17.352 4.412 0.498 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.625 6.296 1.549 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.957 6.232 -0.170 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.589 5.172 1.345 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.634 5.969 -0.215 1.00 0.00 H new ATOM 0 HD2 PRO A 28 13.386 3.254 0.044 1.00 0.00 H new ATOM 0 HD3 PRO A 28 14.133 4.000 -1.355 1.00 0.00 H new ATOM 429 N ALA A 29 15.576 3.148 2.849 1.00 0.00 N ATOM 430 CA ALA A 29 15.634 2.761 4.291 1.00 0.00 C ATOM 431 C ALA A 29 16.717 1.697 4.519 1.00 0.00 C ATOM 432 O ALA A 29 17.447 1.747 5.490 1.00 0.00 O ATOM 433 CB ALA A 29 14.249 2.190 4.610 1.00 0.00 C ATOM 0 H ALA A 29 14.831 2.703 2.313 1.00 0.00 H new ATOM 0 HA ALA A 29 15.884 3.608 4.930 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.214 1.883 5.655 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.491 2.952 4.430 1.00 0.00 H new ATOM 0 HB3 ALA A 29 14.055 1.328 3.972 1.00 0.00 H new ATOM 439 N ILE A 30 16.825 0.736 3.633 1.00 0.00 N ATOM 440 CA ILE A 30 17.861 -0.335 3.801 1.00 0.00 C ATOM 441 C ILE A 30 19.269 0.234 3.588 1.00 0.00 C ATOM 442 O ILE A 30 20.184 -0.071 4.330 1.00 0.00 O ATOM 443 CB ILE A 30 17.530 -1.393 2.736 1.00 0.00 C ATOM 444 CG1 ILE A 30 16.182 -2.055 3.062 1.00 0.00 C ATOM 445 CG2 ILE A 30 18.627 -2.463 2.707 1.00 0.00 C ATOM 446 CD1 ILE A 30 16.222 -2.674 4.465 1.00 0.00 C ATOM 0 H ILE A 30 16.242 0.646 2.801 1.00 0.00 H new ATOM 0 HA ILE A 30 17.848 -0.758 4.806 1.00 0.00 H new ATOM 0 HB ILE A 30 17.471 -0.908 1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 30 15.382 -1.316 3.005 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.958 -2.825 2.323 1.00 0.00 H new ATOM 0 HG21 ILE A 30 18.387 -3.210 1.950 1.00 0.00 H new ATOM 0 HG22 ILE A 30 19.583 -1.998 2.467 1.00 0.00 H new ATOM 0 HG23 ILE A 30 18.692 -2.943 3.683 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.261 -3.140 4.685 1.00 0.00 H new ATOM 0 HD12 ILE A 30 17.009 -3.427 4.508 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.424 -1.895 5.201 1.00 0.00 H new ATOM 458 N THR A 31 19.448 1.055 2.583 1.00 0.00 N ATOM 459 CA THR A 31 20.804 1.644 2.323 1.00 0.00 C ATOM 460 C THR A 31 21.245 2.530 3.501 1.00 0.00 C ATOM 461 O THR A 31 22.418 2.618 3.808 1.00 0.00 O ATOM 462 CB THR A 31 20.661 2.466 1.030 1.00 0.00 C ATOM 463 OG1 THR A 31 21.952 2.841 0.566 1.00 0.00 O ATOM 464 CG2 THR A 31 19.829 3.726 1.287 1.00 0.00 C ATOM 0 H THR A 31 18.718 1.344 1.932 1.00 0.00 H new ATOM 0 HA THR A 31 21.567 0.873 2.217 1.00 0.00 H new ATOM 0 HB THR A 31 20.157 1.858 0.279 1.00 0.00 H new ATOM 0 HG1 THR A 31 21.864 3.363 -0.258 1.00 0.00 H new ATOM 0 HG21 THR A 31 19.737 4.296 0.363 1.00 0.00 H new ATOM 0 HG22 THR A 31 18.837 3.442 1.638 1.00 0.00 H new ATOM 0 HG23 THR A 31 20.320 4.338 2.044 1.00 0.00 H new ATOM 472 N LYS A 32 20.314 3.169 4.173 1.00 0.00 N ATOM 473 CA LYS A 32 20.687 4.030 5.339 1.00 0.00 C ATOM 474 C LYS A 32 21.077 3.151 6.535 1.00 0.00 C ATOM 475 O LYS A 32 21.885 3.532 7.361 1.00 0.00 O ATOM 476 CB LYS A 32 19.434 4.850 5.658 1.00 0.00 C ATOM 477 CG LYS A 32 19.831 6.101 6.447 1.00 0.00 C ATOM 478 CD LYS A 32 18.603 6.661 7.168 1.00 0.00 C ATOM 479 CE LYS A 32 18.879 8.102 7.607 1.00 0.00 C ATOM 480 NZ LYS A 32 17.605 8.575 8.220 1.00 0.00 N ATOM 0 H LYS A 32 19.316 3.131 3.964 1.00 0.00 H new ATOM 0 HA LYS A 32 21.540 4.672 5.120 1.00 0.00 H new ATOM 0 HB2 LYS A 32 18.928 5.134 4.736 1.00 0.00 H new ATOM 0 HB3 LYS A 32 18.731 4.250 6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 32 20.610 5.856 7.169 1.00 0.00 H new ATOM 0 HG3 LYS A 32 20.245 6.852 5.774 1.00 0.00 H new ATOM 0 HD2 LYS A 32 17.736 6.631 6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 32 18.365 6.045 8.035 1.00 0.00 H new ATOM 0 HE2 LYS A 32 19.700 8.145 8.323 1.00 0.00 H new ATOM 0 HE3 LYS A 32 19.163 8.725 6.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 17.719 9.557 8.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.842 8.530 7.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 17.363 7.969 9.030 1.00 0.00 H new ATOM 494 N TYR A 33 20.514 1.972 6.620 1.00 0.00 N ATOM 495 CA TYR A 33 20.849 1.047 7.743 1.00 0.00 C ATOM 496 C TYR A 33 22.139 0.282 7.416 1.00 0.00 C ATOM 497 O TYR A 33 23.020 0.152 8.245 1.00 0.00 O ATOM 498 CB TYR A 33 19.658 0.088 7.835 1.00 0.00 C ATOM 499 CG TYR A 33 19.651 -0.585 9.186 1.00 0.00 C ATOM 500 CD1 TYR A 33 19.025 0.033 10.274 1.00 0.00 C ATOM 501 CD2 TYR A 33 20.272 -1.830 9.349 1.00 0.00 C ATOM 502 CE1 TYR A 33 19.018 -0.593 11.526 1.00 0.00 C ATOM 503 CE2 TYR A 33 20.265 -2.455 10.602 1.00 0.00 C ATOM 504 CZ TYR A 33 19.638 -1.837 11.689 1.00 0.00 C ATOM 505 OH TYR A 33 19.632 -2.453 12.924 1.00 0.00 O ATOM 0 H TYR A 33 19.832 1.609 5.954 1.00 0.00 H new ATOM 0 HA TYR A 33 21.017 1.572 8.684 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.727 0.634 7.685 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.719 -0.661 7.045 1.00 0.00 H new ATOM 0 HD1 TYR A 33 18.547 0.993 10.148 1.00 0.00 H new ATOM 0 HD2 TYR A 33 20.756 -2.307 8.509 1.00 0.00 H new ATOM 0 HE1 TYR A 33 18.534 -0.116 12.366 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.744 -3.415 10.729 1.00 0.00 H new ATOM 0 HH TYR A 33 20.104 -3.310 12.865 1.00 0.00 H new ATOM 515 N VAL A 34 22.253 -0.219 6.209 1.00 0.00 N ATOM 516 CA VAL A 34 23.483 -0.973 5.811 1.00 0.00 C ATOM 517 C VAL A 34 24.614 0.009 5.455 1.00 0.00 C ATOM 518 O VAL A 34 24.397 1.202 5.350 1.00 0.00 O ATOM 519 CB VAL A 34 23.054 -1.813 4.594 1.00 0.00 C ATOM 520 CG1 VAL A 34 23.038 -0.948 3.327 1.00 0.00 C ATOM 521 CG2 VAL A 34 24.031 -2.977 4.401 1.00 0.00 C ATOM 0 H VAL A 34 21.544 -0.137 5.480 1.00 0.00 H new ATOM 0 HA VAL A 34 23.870 -1.604 6.611 1.00 0.00 H new ATOM 0 HB VAL A 34 22.051 -2.200 4.773 1.00 0.00 H new ATOM 0 HG11 VAL A 34 22.733 -1.556 2.475 1.00 0.00 H new ATOM 0 HG12 VAL A 34 22.334 -0.126 3.457 1.00 0.00 H new ATOM 0 HG13 VAL A 34 24.036 -0.547 3.148 1.00 0.00 H new ATOM 0 HG21 VAL A 34 23.725 -3.570 3.539 1.00 0.00 H new ATOM 0 HG22 VAL A 34 25.035 -2.586 4.234 1.00 0.00 H new ATOM 0 HG23 VAL A 34 24.030 -3.605 5.292 1.00 0.00 H new ATOM 531 N VAL A 35 25.818 -0.491 5.277 1.00 0.00 N ATOM 532 CA VAL A 35 26.985 0.392 4.933 1.00 0.00 C ATOM 533 C VAL A 35 27.210 1.430 6.044 1.00 0.00 C ATOM 534 O VAL A 35 26.877 2.593 5.905 1.00 0.00 O ATOM 535 CB VAL A 35 26.626 1.075 3.602 1.00 0.00 C ATOM 536 CG1 VAL A 35 27.820 1.897 3.106 1.00 0.00 C ATOM 537 CG2 VAL A 35 26.275 0.017 2.550 1.00 0.00 C ATOM 0 H VAL A 35 26.044 -1.482 5.356 1.00 0.00 H new ATOM 0 HA VAL A 35 27.910 -0.178 4.840 1.00 0.00 H new ATOM 0 HB VAL A 35 25.769 1.729 3.761 1.00 0.00 H new ATOM 0 HG11 VAL A 35 27.563 2.380 2.163 1.00 0.00 H new ATOM 0 HG12 VAL A 35 28.071 2.657 3.846 1.00 0.00 H new ATOM 0 HG13 VAL A 35 28.677 1.240 2.956 1.00 0.00 H new ATOM 0 HG21 VAL A 35 26.022 0.508 1.610 1.00 0.00 H new ATOM 0 HG22 VAL A 35 27.130 -0.641 2.397 1.00 0.00 H new ATOM 0 HG23 VAL A 35 25.423 -0.569 2.894 1.00 0.00 H new ATOM 547 N ARG A 36 27.776 1.007 7.147 1.00 0.00 N ATOM 548 CA ARG A 36 28.032 1.949 8.280 1.00 0.00 C ATOM 549 C ARG A 36 29.524 2.306 8.348 1.00 0.00 C ATOM 550 O ARG A 36 30.338 1.397 8.308 1.00 0.00 O ATOM 551 CB ARG A 36 27.600 1.185 9.536 1.00 0.00 C ATOM 552 CG ARG A 36 27.596 2.130 10.741 1.00 0.00 C ATOM 553 CD ARG A 36 27.386 1.321 12.025 1.00 0.00 C ATOM 554 NE ARG A 36 28.758 0.996 12.514 1.00 0.00 N ATOM 555 CZ ARG A 36 28.957 0.741 13.779 1.00 0.00 C ATOM 556 NH1 ARG A 36 28.841 -0.482 14.224 1.00 0.00 N ATOM 557 NH2 ARG A 36 29.274 1.711 14.597 1.00 0.00 N ATOM 558 OXT ARG A 36 29.825 3.484 8.442 1.00 0.00 O ATOM 0 H ARG A 36 28.073 0.045 7.312 1.00 0.00 H new ATOM 0 HA ARG A 36 27.489 2.887 8.169 1.00 0.00 H new ATOM 0 HB2 ARG A 36 26.606 0.761 9.391 1.00 0.00 H new ATOM 0 HB3 ARG A 36 28.279 0.352 9.718 1.00 0.00 H new ATOM 0 HG2 ARG A 36 28.539 2.675 10.792 1.00 0.00 H new ATOM 0 HG3 ARG A 36 26.805 2.872 10.632 1.00 0.00 H new ATOM 0 HD2 ARG A 36 26.830 1.896 12.766 1.00 0.00 H new ATOM 0 HD3 ARG A 36 26.813 0.415 11.830 1.00 0.00 H new ATOM 0 HE ARG A 36 29.540 0.973 11.860 1.00 0.00 H new ATOM 0 HH11 ARG A 36 28.595 -1.237 13.583 1.00 0.00 H new ATOM 0 HH12 ARG A 36 28.996 -0.682 15.212 1.00 0.00 H new ATOM 0 HH21 ARG A 36 29.365 2.664 14.246 1.00 0.00 H new ATOM 0 HH22 ARG A 36 29.430 1.514 15.586 1.00 0.00 H new TER 572 ARG A 36