USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 Set 1.1: A 6 ASN : amide:sc= 2.22 K(o=3.2,f=0.15) USER MOD Set 1.2: A 32 GLN : amide:sc= 1 K(o=3.2,f=0.15) USER MOD Single : A 1 CYS N :NH3+ 167:sc= 1.06 (180deg=0.918) USER MOD Single : A 2 THR OG1 : rot -135:sc= 1.69 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.676 F(o=-2.7,f=-0.68) USER MOD Single : A 7 ASN : amide:sc= -0.451 X(o=-0.45,f=-0.72) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.141 USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= 0.808 (180deg=0.713) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -1.21 F(o=-2.6,f=-1.2) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -57:sc= 1.49 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.221 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.991 -5.587 -6.424 1.00 0.00 N ATOM 2 CA CYS A 1 6.556 -4.305 -6.010 1.00 0.00 C ATOM 3 C CYS A 1 6.003 -3.893 -4.622 1.00 0.00 C ATOM 4 O CYS A 1 5.458 -4.679 -3.846 1.00 0.00 O ATOM 5 CB CYS A 1 6.237 -3.169 -7.024 1.00 0.00 C ATOM 6 SG CYS A 1 6.536 -3.231 -8.827 1.00 0.00 S ATOM 0 H1 CYS A 1 6.191 -5.745 -7.432 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.417 -6.352 -5.863 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.962 -5.578 -6.272 1.00 0.00 H new ATOM 0 HA CYS A 1 7.637 -4.440 -5.965 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.174 -2.959 -6.908 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.776 -2.292 -6.665 1.00 0.00 H new ATOM 12 N THR A 2 6.161 -2.605 -4.304 1.00 0.00 N ATOM 13 CA THR A 2 5.503 -1.932 -3.189 1.00 0.00 C ATOM 14 C THR A 2 4.914 -0.586 -3.624 1.00 0.00 C ATOM 15 O THR A 2 4.945 -0.188 -4.787 1.00 0.00 O ATOM 16 CB THR A 2 6.485 -1.770 -2.024 1.00 0.00 C ATOM 17 OG1 THR A 2 5.874 -1.467 -0.785 1.00 0.00 O ATOM 18 CG2 THR A 2 7.564 -0.720 -2.281 1.00 0.00 C ATOM 0 H THR A 2 6.772 -1.985 -4.836 1.00 0.00 H new ATOM 0 HA THR A 2 4.670 -2.548 -2.850 1.00 0.00 H new ATOM 0 HB THR A 2 6.940 -2.758 -1.959 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.371 -0.748 -0.342 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.224 -0.657 -1.416 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.144 -1.001 -3.160 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.095 0.249 -2.451 1.00 0.00 H new ATOM 26 N ARG A 3 4.403 0.124 -2.630 1.00 0.00 N ATOM 27 CA ARG A 3 3.766 1.427 -2.725 1.00 0.00 C ATOM 28 C ARG A 3 4.733 2.511 -3.273 1.00 0.00 C ATOM 29 O ARG A 3 5.879 2.581 -2.816 1.00 0.00 O ATOM 30 CB ARG A 3 3.121 1.735 -1.360 1.00 0.00 C ATOM 31 CG ARG A 3 3.901 2.567 -0.326 1.00 0.00 C ATOM 32 CD ARG A 3 5.075 1.834 0.349 1.00 0.00 C ATOM 33 NE ARG A 3 6.368 2.299 -0.190 1.00 0.00 N ATOM 34 CZ ARG A 3 7.444 2.674 0.476 1.00 0.00 C ATOM 35 NH1 ARG A 3 7.645 2.305 1.716 1.00 0.00 N ATOM 36 NH2 ARG A 3 8.335 3.450 -0.096 1.00 0.00 N ATOM 0 H ARG A 3 4.424 -0.219 -1.670 1.00 0.00 H new ATOM 0 HA ARG A 3 2.968 1.425 -3.468 1.00 0.00 H new ATOM 0 HB2 ARG A 3 2.180 2.250 -1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 3 2.873 0.782 -0.893 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.285 3.461 -0.817 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.208 2.900 0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.044 2.003 1.425 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.976 0.760 0.192 1.00 0.00 H new ATOM 0 HE ARG A 3 6.439 2.335 -1.207 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.962 1.714 2.189 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.485 2.608 2.209 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.196 3.764 -1.056 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.166 3.739 0.420 1.00 0.00 H new ATOM 50 N PRO A 4 4.317 3.345 -4.247 1.00 0.00 N ATOM 51 CA PRO A 4 5.218 4.229 -4.990 1.00 0.00 C ATOM 52 C PRO A 4 5.898 5.313 -4.131 1.00 0.00 C ATOM 53 O PRO A 4 7.069 5.172 -3.788 1.00 0.00 O ATOM 54 CB PRO A 4 4.383 4.781 -6.158 1.00 0.00 C ATOM 55 CG PRO A 4 2.941 4.680 -5.658 1.00 0.00 C ATOM 56 CD PRO A 4 2.969 3.417 -4.795 1.00 0.00 C ATOM 0 HA PRO A 4 6.082 3.676 -5.358 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.654 5.811 -6.391 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.533 4.198 -7.067 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.651 5.558 -5.081 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.233 4.591 -6.482 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.225 3.469 -4.000 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.740 2.532 -5.388 1.00 0.00 H new ATOM 64 N ASN A 5 5.194 6.399 -3.786 1.00 0.00 N ATOM 65 CA ASN A 5 5.626 7.627 -3.108 1.00 0.00 C ATOM 66 C ASN A 5 7.062 8.186 -3.352 1.00 0.00 C ATOM 67 O ASN A 5 7.190 9.340 -3.746 1.00 0.00 O ATOM 68 CB ASN A 5 5.173 7.613 -1.633 1.00 0.00 C ATOM 69 CG ASN A 5 5.406 6.359 -0.784 1.00 0.00 C ATOM 70 OD1 ASN A 5 6.322 5.470 -1.106 1.00 0.00 O flip ATOM 71 ND2 ASN A 5 4.764 6.176 0.238 1.00 0.00 N flip ATOM 0 H ASN A 5 4.197 6.442 -3.999 1.00 0.00 H new ATOM 0 HA ASN A 5 5.093 8.409 -3.649 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.669 8.444 -1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.104 7.824 -1.618 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.047 6.846 0.516 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.945 5.354 0.814 1.00 0.00 H new ATOM 78 N ASN A 6 8.141 7.452 -3.043 1.00 0.00 N ATOM 79 CA ASN A 6 9.574 7.792 -3.186 1.00 0.00 C ATOM 80 C ASN A 6 10.091 9.140 -2.616 1.00 0.00 C ATOM 81 O ASN A 6 11.301 9.336 -2.543 1.00 0.00 O ATOM 82 CB ASN A 6 10.024 7.562 -4.648 1.00 0.00 C ATOM 83 CG ASN A 6 10.524 6.136 -4.887 1.00 0.00 C ATOM 84 OD1 ASN A 6 11.707 5.901 -5.092 1.00 0.00 O ATOM 85 ND2 ASN A 6 9.652 5.145 -4.842 1.00 0.00 N ATOM 0 H ASN A 6 8.028 6.518 -2.650 1.00 0.00 H new ATOM 0 HA ASN A 6 10.063 7.097 -2.503 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.190 7.769 -5.319 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.816 8.268 -4.897 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.965 4.184 -4.978 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.666 5.341 -4.671 1.00 0.00 H new ATOM 92 N ASN A 7 9.215 10.020 -2.126 1.00 0.00 N ATOM 93 CA ASN A 7 9.507 11.207 -1.345 1.00 0.00 C ATOM 94 C ASN A 7 8.783 11.001 -0.005 1.00 0.00 C ATOM 95 O ASN A 7 9.391 11.134 1.050 1.00 0.00 O ATOM 96 CB ASN A 7 9.106 12.480 -2.126 1.00 0.00 C ATOM 97 CG ASN A 7 7.617 12.803 -2.073 1.00 0.00 C ATOM 98 OD1 ASN A 7 6.839 12.406 -2.924 1.00 0.00 O ATOM 99 ND2 ASN A 7 7.160 13.463 -1.021 1.00 0.00 N ATOM 0 H ASN A 7 8.213 9.906 -2.280 1.00 0.00 H new ATOM 0 HA ASN A 7 10.569 11.354 -1.149 1.00 0.00 H new ATOM 0 HB2 ASN A 7 9.664 13.327 -1.729 1.00 0.00 H new ATOM 0 HB3 ASN A 7 9.404 12.362 -3.168 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.160 13.638 -0.924 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.808 13.796 -0.307 1.00 0.00 H new ATOM 106 N THR A 8 7.483 10.639 -0.067 1.00 0.00 N ATOM 107 CA THR A 8 6.563 10.169 0.988 1.00 0.00 C ATOM 108 C THR A 8 6.301 11.151 2.157 1.00 0.00 C ATOM 109 O THR A 8 5.252 11.089 2.791 1.00 0.00 O ATOM 110 CB THR A 8 6.860 8.705 1.418 1.00 0.00 C ATOM 111 OG1 THR A 8 7.096 8.594 2.806 1.00 0.00 O ATOM 112 CG2 THR A 8 8.035 7.998 0.726 1.00 0.00 C ATOM 0 H THR A 8 6.998 10.674 -0.964 1.00 0.00 H new ATOM 0 HA THR A 8 5.585 10.153 0.508 1.00 0.00 H new ATOM 0 HB THR A 8 5.944 8.207 1.102 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.277 7.658 3.033 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.132 6.986 1.118 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.853 7.956 -0.348 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.955 8.551 0.916 1.00 0.00 H new ATOM 120 N ARG A 9 7.233 12.071 2.407 1.00 0.00 N ATOM 121 CA ARG A 9 7.093 13.242 3.279 1.00 0.00 C ATOM 122 C ARG A 9 8.161 14.237 2.734 1.00 0.00 C ATOM 123 O ARG A 9 8.151 14.561 1.540 1.00 0.00 O ATOM 124 CB ARG A 9 7.290 12.975 4.799 1.00 0.00 C ATOM 125 CG ARG A 9 8.298 11.962 5.383 1.00 0.00 C ATOM 126 CD ARG A 9 8.260 10.475 5.027 1.00 0.00 C ATOM 127 NE ARG A 9 8.982 10.086 3.796 1.00 0.00 N ATOM 128 CZ ARG A 9 10.282 9.996 3.549 1.00 0.00 C ATOM 129 NH1 ARG A 9 11.163 10.910 3.895 1.00 0.00 N ATOM 130 NH2 ARG A 9 10.707 8.941 2.895 1.00 0.00 N ATOM 0 H ARG A 9 8.159 12.018 1.983 1.00 0.00 H new ATOM 0 HA ARG A 9 6.070 13.616 3.242 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.536 13.938 5.246 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.312 12.685 5.184 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.292 12.322 5.119 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.214 12.026 6.468 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.675 9.911 5.862 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.218 10.172 4.925 1.00 0.00 H new ATOM 0 HE ARG A 9 8.381 9.848 3.007 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.859 11.752 4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.150 10.777 3.673 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.045 8.226 2.595 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.700 8.836 2.686 1.00 0.00 H new ATOM 144 N LYS A 10 8.988 14.814 3.618 1.00 0.00 N ATOM 145 CA LYS A 10 10.234 15.561 3.395 1.00 0.00 C ATOM 146 C LYS A 10 11.426 14.666 3.842 1.00 0.00 C ATOM 147 O LYS A 10 11.215 13.534 4.289 1.00 0.00 O ATOM 148 CB LYS A 10 10.150 16.918 4.133 1.00 0.00 C ATOM 149 CG LYS A 10 9.758 18.107 3.229 1.00 0.00 C ATOM 150 CD LYS A 10 8.648 17.831 2.196 1.00 0.00 C ATOM 151 CE LYS A 10 7.273 17.510 2.799 1.00 0.00 C ATOM 152 NZ LYS A 10 6.427 16.825 1.794 1.00 0.00 N ATOM 0 H LYS A 10 8.777 14.763 4.615 1.00 0.00 H new ATOM 0 HA LYS A 10 10.390 15.798 2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.423 16.835 4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.115 17.129 4.593 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.438 18.932 3.865 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.648 18.442 2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.550 18.701 1.547 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.957 16.997 1.566 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.391 16.878 3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.788 18.429 3.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.576 16.447 2.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.148 17.502 1.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.963 16.045 1.363 1.00 0.00 H new ATOM 166 N SER A 11 12.679 15.111 3.659 1.00 0.00 N ATOM 167 CA SER A 11 13.885 14.269 3.815 1.00 0.00 C ATOM 168 C SER A 11 13.845 13.169 2.735 1.00 0.00 C ATOM 169 O SER A 11 13.471 12.018 2.986 1.00 0.00 O ATOM 170 CB SER A 11 14.060 13.735 5.252 1.00 0.00 C ATOM 171 OG SER A 11 14.176 14.822 6.156 1.00 0.00 O ATOM 0 H SER A 11 12.890 16.074 3.396 1.00 0.00 H new ATOM 0 HA SER A 11 14.780 14.872 3.661 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.208 13.112 5.525 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.947 13.105 5.310 1.00 0.00 H new ATOM 0 HG SER A 11 14.285 14.479 7.068 1.00 0.00 H new ATOM 177 N ILE A 12 14.153 13.609 1.509 1.00 0.00 N ATOM 178 CA ILE A 12 13.954 12.893 0.241 1.00 0.00 C ATOM 179 C ILE A 12 15.239 12.485 -0.497 1.00 0.00 C ATOM 180 O ILE A 12 15.447 11.330 -0.855 1.00 0.00 O ATOM 181 CB ILE A 12 13.053 13.757 -0.664 1.00 0.00 C ATOM 182 CG1 ILE A 12 11.706 14.116 0.002 1.00 0.00 C ATOM 183 CG2 ILE A 12 12.843 13.108 -2.047 1.00 0.00 C ATOM 184 CD1 ILE A 12 11.046 15.353 -0.629 1.00 0.00 C ATOM 0 H ILE A 12 14.572 14.528 1.366 1.00 0.00 H new ATOM 0 HA ILE A 12 13.483 11.942 0.490 1.00 0.00 H new ATOM 0 HB ILE A 12 13.585 14.696 -0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 12 11.028 13.266 -0.077 1.00 0.00 H new ATOM 0 HG13 ILE A 12 11.867 14.297 1.065 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.203 13.747 -2.655 1.00 0.00 H new ATOM 0 HG22 ILE A 12 13.807 12.984 -2.541 1.00 0.00 H new ATOM 0 HG23 ILE A 12 12.371 12.133 -1.924 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.103 15.560 -0.123 1.00 0.00 H new ATOM 0 HD12 ILE A 12 11.709 16.212 -0.526 1.00 0.00 H new ATOM 0 HD13 ILE A 12 10.857 15.165 -1.686 1.00 0.00 H new ATOM 196 N HIS A 13 16.043 13.502 -0.774 1.00 0.00 N ATOM 197 CA HIS A 13 17.195 13.578 -1.649 1.00 0.00 C ATOM 198 C HIS A 13 18.439 12.752 -1.266 1.00 0.00 C ATOM 199 O HIS A 13 18.570 11.582 -1.622 1.00 0.00 O ATOM 200 CB HIS A 13 17.477 15.090 -1.813 1.00 0.00 C ATOM 201 CG HIS A 13 17.536 15.947 -0.555 1.00 0.00 C ATOM 202 ND1 HIS A 13 17.528 15.651 0.792 1.00 0.00 N flip ATOM 203 CD2 HIS A 13 17.549 17.334 -0.612 1.00 0.00 C flip ATOM 204 CE1 HIS A 13 17.497 16.812 1.552 1.00 0.00 C flip ATOM 205 NE2 HIS A 13 17.521 17.793 0.650 1.00 0.00 N flip ATOM 0 H HIS A 13 15.877 14.406 -0.331 1.00 0.00 H new ATOM 0 HA HIS A 13 16.950 13.087 -2.591 1.00 0.00 H new ATOM 0 HB2 HIS A 13 18.428 15.198 -2.335 1.00 0.00 H new ATOM 0 HB3 HIS A 13 16.707 15.505 -2.464 1.00 0.00 H new ATOM 0 HD2 HIS A 13 17.577 17.935 -1.509 1.00 0.00 H new ATOM 0 HE1 HIS A 13 17.462 16.900 2.628 1.00 0.00 H new ATOM 0 HE2 HIS A 13 17.518 18.784 0.892 1.00 0.00 H new ATOM 214 N ILE A 14 19.393 13.408 -0.603 1.00 0.00 N ATOM 215 CA ILE A 14 20.755 12.901 -0.366 1.00 0.00 C ATOM 216 C ILE A 14 21.482 12.761 -1.733 1.00 0.00 C ATOM 217 O ILE A 14 21.481 13.711 -2.515 1.00 0.00 O ATOM 218 CB ILE A 14 20.777 11.654 0.564 1.00 0.00 C ATOM 219 CG1 ILE A 14 19.783 11.753 1.745 1.00 0.00 C ATOM 220 CG2 ILE A 14 22.188 11.401 1.137 1.00 0.00 C ATOM 221 CD1 ILE A 14 19.967 12.981 2.648 1.00 0.00 C ATOM 0 H ILE A 14 19.240 14.334 -0.203 1.00 0.00 H new ATOM 0 HA ILE A 14 21.336 13.618 0.214 1.00 0.00 H new ATOM 0 HB ILE A 14 20.472 10.823 -0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 14 18.769 11.763 1.346 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.877 10.855 2.355 1.00 0.00 H new ATOM 0 HG21 ILE A 14 22.167 10.523 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.888 11.233 0.319 1.00 0.00 H new ATOM 0 HG23 ILE A 14 22.507 12.268 1.715 1.00 0.00 H new ATOM 0 HD11 ILE A 14 19.224 12.961 3.446 1.00 0.00 H new ATOM 0 HD12 ILE A 14 20.967 12.967 3.082 1.00 0.00 H new ATOM 0 HD13 ILE A 14 19.841 13.889 2.058 1.00 0.00 H new ATOM 233 N GLY A 15 22.141 11.633 -2.030 1.00 0.00 N ATOM 234 CA GLY A 15 22.779 11.384 -3.331 1.00 0.00 C ATOM 235 C GLY A 15 23.739 10.186 -3.283 1.00 0.00 C ATOM 236 O GLY A 15 23.331 9.073 -3.612 1.00 0.00 O ATOM 0 H GLY A 15 22.247 10.862 -1.370 1.00 0.00 H new ATOM 0 HA2 GLY A 15 22.011 11.203 -4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 15 23.326 12.274 -3.643 1.00 0.00 H new ATOM 240 N PRO A 16 24.992 10.372 -2.817 1.00 0.00 N ATOM 241 CA PRO A 16 25.904 9.261 -2.530 1.00 0.00 C ATOM 242 C PRO A 16 25.291 8.295 -1.509 1.00 0.00 C ATOM 243 O PRO A 16 25.137 7.098 -1.742 1.00 0.00 O ATOM 244 CB PRO A 16 27.208 9.909 -2.039 1.00 0.00 C ATOM 245 CG PRO A 16 26.779 11.287 -1.528 1.00 0.00 C ATOM 246 CD PRO A 16 25.577 11.643 -2.408 1.00 0.00 C ATOM 0 HA PRO A 16 26.097 8.648 -3.410 1.00 0.00 H new ATOM 0 HB2 PRO A 16 27.672 9.319 -1.249 1.00 0.00 H new ATOM 0 HB3 PRO A 16 27.938 9.993 -2.844 1.00 0.00 H new ATOM 0 HG2 PRO A 16 26.507 11.256 -0.473 1.00 0.00 H new ATOM 0 HG3 PRO A 16 27.580 12.019 -1.630 1.00 0.00 H new ATOM 0 HD2 PRO A 16 24.855 12.246 -1.858 1.00 0.00 H new ATOM 0 HD3 PRO A 16 25.886 12.228 -3.274 1.00 0.00 H new ATOM 254 N GLY A 17 24.834 8.869 -0.403 1.00 0.00 N ATOM 255 CA GLY A 17 24.101 8.206 0.671 1.00 0.00 C ATOM 256 C GLY A 17 22.666 7.795 0.304 1.00 0.00 C ATOM 257 O GLY A 17 21.779 7.811 1.159 1.00 0.00 O ATOM 0 H GLY A 17 24.972 9.863 -0.220 1.00 0.00 H new ATOM 0 HA2 GLY A 17 24.653 7.317 0.976 1.00 0.00 H new ATOM 0 HA3 GLY A 17 24.066 8.871 1.534 1.00 0.00 H new ATOM 261 N ARG A 18 22.417 7.357 -0.942 1.00 0.00 N ATOM 262 CA ARG A 18 21.106 6.808 -1.306 1.00 0.00 C ATOM 263 C ARG A 18 20.744 5.565 -0.475 1.00 0.00 C ATOM 264 O ARG A 18 19.569 5.222 -0.364 1.00 0.00 O ATOM 265 CB ARG A 18 20.948 6.603 -2.828 1.00 0.00 C ATOM 266 CG ARG A 18 21.607 5.377 -3.489 1.00 0.00 C ATOM 267 CD ARG A 18 21.087 3.981 -3.088 1.00 0.00 C ATOM 268 NE ARG A 18 19.651 3.949 -2.723 1.00 0.00 N ATOM 269 CZ ARG A 18 18.576 3.538 -3.361 1.00 0.00 C ATOM 270 NH1 ARG A 18 18.577 3.186 -4.621 1.00 0.00 N ATOM 271 NH2 ARG A 18 17.449 3.490 -2.693 1.00 0.00 N ATOM 0 H ARG A 18 23.097 7.373 -1.702 1.00 0.00 H new ATOM 0 HA ARG A 18 20.365 7.563 -1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 18 19.881 6.560 -3.045 1.00 0.00 H new ATOM 0 HB3 ARG A 18 21.338 7.493 -3.322 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.497 5.478 -4.569 1.00 0.00 H new ATOM 0 HG3 ARG A 18 22.675 5.412 -3.272 1.00 0.00 H new ATOM 0 HD2 ARG A 18 21.255 3.292 -3.915 1.00 0.00 H new ATOM 0 HD3 ARG A 18 21.673 3.616 -2.244 1.00 0.00 H new ATOM 0 HE ARG A 18 19.457 4.319 -1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 18 19.442 3.223 -5.160 1.00 0.00 H new ATOM 0 HH12 ARG A 18 17.713 2.875 -5.064 1.00 0.00 H new ATOM 0 HH21 ARG A 18 17.426 3.766 -1.711 1.00 0.00 H new ATOM 0 HH22 ARG A 18 16.595 3.176 -3.155 1.00 0.00 H new ATOM 285 N ALA A 19 21.729 4.894 0.134 1.00 0.00 N ATOM 286 CA ALA A 19 21.543 3.798 1.088 1.00 0.00 C ATOM 287 C ALA A 19 21.057 4.266 2.482 1.00 0.00 C ATOM 288 O ALA A 19 20.992 3.461 3.408 1.00 0.00 O ATOM 289 CB ALA A 19 22.860 3.012 1.180 1.00 0.00 C ATOM 0 H ALA A 19 22.712 5.108 -0.031 1.00 0.00 H new ATOM 0 HA ALA A 19 20.743 3.155 0.720 1.00 0.00 H new ATOM 0 HB1 ALA A 19 22.744 2.190 1.886 1.00 0.00 H new ATOM 0 HB2 ALA A 19 23.115 2.614 0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 19 23.656 3.674 1.521 1.00 0.00 H new ATOM 295 N PHE A 20 20.685 5.546 2.637 1.00 0.00 N ATOM 296 CA PHE A 20 20.100 6.120 3.836 1.00 0.00 C ATOM 297 C PHE A 20 19.225 7.346 3.523 1.00 0.00 C ATOM 298 O PHE A 20 19.003 8.178 4.402 1.00 0.00 O ATOM 299 CB PHE A 20 21.189 6.378 4.882 1.00 0.00 C ATOM 300 CG PHE A 20 22.364 7.232 4.441 1.00 0.00 C ATOM 301 CD1 PHE A 20 22.289 8.638 4.547 1.00 0.00 C ATOM 302 CD2 PHE A 20 23.587 6.614 4.095 1.00 0.00 C ATOM 303 CE1 PHE A 20 23.444 9.421 4.354 1.00 0.00 C ATOM 304 CE2 PHE A 20 24.745 7.395 3.917 1.00 0.00 C ATOM 305 CZ PHE A 20 24.674 8.796 4.064 1.00 0.00 C ATOM 0 H PHE A 20 20.793 6.232 1.890 1.00 0.00 H new ATOM 0 HA PHE A 20 19.410 5.398 4.274 1.00 0.00 H new ATOM 0 HB2 PHE A 20 20.726 6.855 5.746 1.00 0.00 H new ATOM 0 HB3 PHE A 20 21.574 5.415 5.218 1.00 0.00 H new ATOM 0 HD1 PHE A 20 21.346 9.113 4.776 1.00 0.00 H new ATOM 0 HD2 PHE A 20 23.633 5.543 3.967 1.00 0.00 H new ATOM 0 HE1 PHE A 20 23.387 10.497 4.428 1.00 0.00 H new ATOM 0 HE2 PHE A 20 25.684 6.923 3.669 1.00 0.00 H new ATOM 0 HZ PHE A 20 25.567 9.393 3.954 1.00 0.00 H new ATOM 315 N TYR A 21 18.608 7.418 2.328 1.00 0.00 N ATOM 316 CA TYR A 21 17.710 8.542 1.988 1.00 0.00 C ATOM 317 C TYR A 21 16.311 8.293 2.617 1.00 0.00 C ATOM 318 O TYR A 21 15.288 8.453 1.959 1.00 0.00 O ATOM 319 CB TYR A 21 17.524 8.759 0.472 1.00 0.00 C ATOM 320 CG TYR A 21 17.507 7.573 -0.472 1.00 0.00 C ATOM 321 CD1 TYR A 21 16.587 6.540 -0.179 1.00 0.00 C ATOM 322 CD2 TYR A 21 17.806 7.848 -1.829 1.00 0.00 C ATOM 323 CE1 TYR A 21 15.881 5.895 -1.212 1.00 0.00 C ATOM 324 CE2 TYR A 21 17.169 7.134 -2.864 1.00 0.00 C ATOM 325 CZ TYR A 21 16.169 6.201 -2.550 1.00 0.00 C ATOM 326 OH TYR A 21 15.489 5.564 -3.543 1.00 0.00 O ATOM 0 H TYR A 21 18.712 6.722 1.590 1.00 0.00 H new ATOM 0 HA TYR A 21 18.185 9.438 2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 21 16.584 9.294 0.335 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.321 9.424 0.141 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.424 6.243 0.847 1.00 0.00 H new ATOM 0 HD2 TYR A 21 18.529 8.612 -2.073 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.120 5.167 -0.975 1.00 0.00 H new ATOM 0 HE2 TYR A 21 17.449 7.304 -3.893 1.00 0.00 H new ATOM 0 HH TYR A 21 15.803 5.887 -4.414 1.00 0.00 H new ATOM 336 N THR A 22 16.271 7.866 3.883 1.00 0.00 N ATOM 337 CA THR A 22 15.091 7.523 4.709 1.00 0.00 C ATOM 338 C THR A 22 14.544 6.104 4.495 1.00 0.00 C ATOM 339 O THR A 22 14.215 5.700 3.384 1.00 0.00 O ATOM 340 CB THR A 22 13.976 8.596 4.726 1.00 0.00 C ATOM 341 OG1 THR A 22 13.220 8.721 3.539 1.00 0.00 O ATOM 342 CG2 THR A 22 14.560 9.971 5.046 1.00 0.00 C ATOM 0 H THR A 22 17.135 7.738 4.409 1.00 0.00 H new ATOM 0 HA THR A 22 15.502 7.521 5.718 1.00 0.00 H new ATOM 0 HB THR A 22 13.293 8.241 5.498 1.00 0.00 H new ATOM 0 HG1 THR A 22 13.820 8.906 2.787 1.00 0.00 H new ATOM 0 HG21 THR A 22 13.761 10.713 5.054 1.00 0.00 H new ATOM 0 HG22 THR A 22 15.039 9.944 6.025 1.00 0.00 H new ATOM 0 HG23 THR A 22 15.297 10.239 4.288 1.00 0.00 H new ATOM 350 N THR A 23 14.387 5.356 5.598 1.00 0.00 N ATOM 351 CA THR A 23 14.097 3.910 5.682 1.00 0.00 C ATOM 352 C THR A 23 12.890 3.516 4.832 1.00 0.00 C ATOM 353 O THR A 23 13.020 2.803 3.838 1.00 0.00 O ATOM 354 CB THR A 23 13.842 3.515 7.146 1.00 0.00 C ATOM 355 OG1 THR A 23 12.916 4.406 7.739 1.00 0.00 O ATOM 356 CG2 THR A 23 15.163 3.528 7.924 1.00 0.00 C ATOM 0 H THR A 23 14.465 5.774 6.525 1.00 0.00 H new ATOM 0 HA THR A 23 14.966 3.379 5.294 1.00 0.00 H new ATOM 0 HB THR A 23 13.423 2.509 7.175 1.00 0.00 H new ATOM 0 HG1 THR A 23 12.760 4.144 8.670 1.00 0.00 H new ATOM 0 HG21 THR A 23 14.977 3.248 8.961 1.00 0.00 H new ATOM 0 HG22 THR A 23 15.857 2.818 7.475 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.595 4.528 7.891 1.00 0.00 H new ATOM 364 N GLY A 24 11.722 4.049 5.187 1.00 0.00 N ATOM 365 CA GLY A 24 10.500 3.990 4.380 1.00 0.00 C ATOM 366 C GLY A 24 10.715 4.182 2.860 1.00 0.00 C ATOM 367 O GLY A 24 9.970 3.600 2.060 1.00 0.00 O ATOM 0 H GLY A 24 11.594 4.548 6.067 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.019 3.026 4.545 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.810 4.756 4.735 1.00 0.00 H new ATOM 371 N GLU A 25 11.704 4.994 2.445 1.00 0.00 N ATOM 372 CA GLU A 25 12.133 5.170 1.056 1.00 0.00 C ATOM 373 C GLU A 25 13.002 4.000 0.562 1.00 0.00 C ATOM 374 O GLU A 25 12.612 3.274 -0.348 1.00 0.00 O ATOM 375 CB GLU A 25 12.875 6.508 0.961 1.00 0.00 C ATOM 376 CG GLU A 25 12.471 7.367 -0.244 1.00 0.00 C ATOM 377 CD GLU A 25 13.159 8.726 -0.185 1.00 0.00 C ATOM 378 OE1 GLU A 25 12.807 9.539 0.669 1.00 0.00 O ATOM 379 OE2 GLU A 25 14.163 8.926 -1.073 1.00 0.00 O ATOM 0 H GLU A 25 12.243 5.565 3.096 1.00 0.00 H new ATOM 0 HA GLU A 25 11.260 5.179 0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 25 12.696 7.076 1.874 1.00 0.00 H new ATOM 0 HB3 GLU A 25 13.946 6.314 0.912 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.740 6.856 -1.169 1.00 0.00 H new ATOM 0 HG3 GLU A 25 11.389 7.501 -0.257 1.00 0.00 H new ATOM 387 N ILE A 26 14.182 3.815 1.176 1.00 0.00 N ATOM 388 CA ILE A 26 15.186 2.804 0.810 1.00 0.00 C ATOM 389 C ILE A 26 14.594 1.384 0.775 1.00 0.00 C ATOM 390 O ILE A 26 14.671 0.688 -0.231 1.00 0.00 O ATOM 391 CB ILE A 26 16.429 2.835 1.748 1.00 0.00 C ATOM 392 CG1 ILE A 26 16.362 3.789 2.945 1.00 0.00 C ATOM 393 CG2 ILE A 26 17.688 3.133 0.941 1.00 0.00 C ATOM 394 CD1 ILE A 26 17.359 3.493 4.070 1.00 0.00 C ATOM 0 H ILE A 26 14.473 4.386 1.969 1.00 0.00 H new ATOM 0 HA ILE A 26 15.513 3.066 -0.196 1.00 0.00 H new ATOM 0 HB ILE A 26 16.449 1.837 2.186 1.00 0.00 H new ATOM 0 HG12 ILE A 26 16.531 4.805 2.589 1.00 0.00 H new ATOM 0 HG13 ILE A 26 15.353 3.759 3.357 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.551 3.152 1.607 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.829 2.359 0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.586 4.102 0.452 1.00 0.00 H new ATOM 0 HD11 ILE A 26 17.232 4.223 4.870 1.00 0.00 H new ATOM 0 HD12 ILE A 26 17.180 2.491 4.461 1.00 0.00 H new ATOM 0 HD13 ILE A 26 18.375 3.554 3.681 1.00 0.00 H new ATOM 406 N ILE A 27 13.964 0.978 1.877 1.00 0.00 N ATOM 407 CA ILE A 27 13.258 -0.297 2.047 1.00 0.00 C ATOM 408 C ILE A 27 12.091 -0.372 1.042 1.00 0.00 C ATOM 409 O ILE A 27 11.831 -1.417 0.446 1.00 0.00 O ATOM 410 CB ILE A 27 12.817 -0.474 3.514 1.00 0.00 C ATOM 411 CG1 ILE A 27 14.001 -0.769 4.469 1.00 0.00 C ATOM 412 CG2 ILE A 27 11.794 -1.615 3.678 1.00 0.00 C ATOM 413 CD1 ILE A 27 15.205 0.182 4.377 1.00 0.00 C ATOM 0 H ILE A 27 13.929 1.555 2.717 1.00 0.00 H new ATOM 0 HA ILE A 27 13.923 -1.133 1.829 1.00 0.00 H new ATOM 0 HB ILE A 27 12.365 0.481 3.782 1.00 0.00 H new ATOM 0 HG12 ILE A 27 13.627 -0.750 5.493 1.00 0.00 H new ATOM 0 HG13 ILE A 27 14.351 -1.783 4.277 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.512 -1.703 4.727 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.908 -1.398 3.081 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.237 -2.552 3.342 1.00 0.00 H new ATOM 0 HD11 ILE A 27 15.967 -0.126 5.092 1.00 0.00 H new ATOM 0 HD12 ILE A 27 15.619 0.149 3.369 1.00 0.00 H new ATOM 0 HD13 ILE A 27 14.884 1.199 4.604 1.00 0.00 H new ATOM 425 N GLY A 28 11.421 0.766 0.801 1.00 0.00 N ATOM 426 CA GLY A 28 10.468 0.904 -0.295 1.00 0.00 C ATOM 427 C GLY A 28 11.072 0.442 -1.630 1.00 0.00 C ATOM 428 O GLY A 28 10.610 -0.526 -2.231 1.00 0.00 O ATOM 0 H GLY A 28 11.529 1.610 1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.575 0.319 -0.077 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.155 1.945 -0.377 1.00 0.00 H new ATOM 432 N ASP A 29 12.175 1.087 -2.030 1.00 0.00 N ATOM 433 CA ASP A 29 12.958 0.803 -3.232 1.00 0.00 C ATOM 434 C ASP A 29 13.367 -0.671 -3.300 1.00 0.00 C ATOM 435 O ASP A 29 13.165 -1.344 -4.310 1.00 0.00 O ATOM 436 CB ASP A 29 14.211 1.712 -3.224 1.00 0.00 C ATOM 437 CG ASP A 29 14.760 2.092 -4.602 1.00 0.00 C ATOM 438 OD1 ASP A 29 15.924 2.496 -4.689 1.00 0.00 O ATOM 439 OD2 ASP A 29 13.932 1.984 -5.667 1.00 0.00 O ATOM 0 H ASP A 29 12.563 1.862 -1.493 1.00 0.00 H new ATOM 0 HA ASP A 29 12.349 1.007 -4.113 1.00 0.00 H new ATOM 0 HB2 ASP A 29 13.971 2.627 -2.683 1.00 0.00 H new ATOM 0 HB3 ASP A 29 15.000 1.209 -2.664 1.00 0.00 H new ATOM 445 N ILE A 30 13.897 -1.171 -2.181 1.00 0.00 N ATOM 446 CA ILE A 30 14.195 -2.587 -1.994 1.00 0.00 C ATOM 447 C ILE A 30 12.982 -3.492 -2.316 1.00 0.00 C ATOM 448 O ILE A 30 13.142 -4.472 -3.041 1.00 0.00 O ATOM 449 CB ILE A 30 14.778 -2.792 -0.585 1.00 0.00 C ATOM 450 CG1 ILE A 30 16.199 -2.201 -0.435 1.00 0.00 C ATOM 451 CG2 ILE A 30 14.743 -4.253 -0.106 1.00 0.00 C ATOM 452 CD1 ILE A 30 17.302 -2.975 -1.169 1.00 0.00 C ATOM 0 H ILE A 30 14.133 -0.595 -1.373 1.00 0.00 H new ATOM 0 HA ILE A 30 14.951 -2.900 -2.714 1.00 0.00 H new ATOM 0 HB ILE A 30 14.111 -2.231 0.070 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.190 -1.175 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 30 16.449 -2.159 0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.170 -4.318 0.895 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.711 -4.604 -0.083 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.322 -4.874 -0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 30 18.262 -2.485 -1.005 1.00 0.00 H new ATOM 0 HD12 ILE A 30 17.346 -3.995 -0.788 1.00 0.00 H new ATOM 0 HD13 ILE A 30 17.083 -2.996 -2.237 1.00 0.00 H new ATOM 464 N ARG A 31 11.757 -3.173 -1.857 1.00 0.00 N ATOM 465 CA ARG A 31 10.573 -3.931 -2.233 1.00 0.00 C ATOM 466 C ARG A 31 10.212 -3.761 -3.731 1.00 0.00 C ATOM 467 O ARG A 31 9.971 -4.761 -4.407 1.00 0.00 O ATOM 468 CB ARG A 31 9.436 -3.576 -1.276 1.00 0.00 C ATOM 469 CG ARG A 31 9.744 -3.905 0.199 1.00 0.00 C ATOM 470 CD ARG A 31 8.938 -2.990 1.130 1.00 0.00 C ATOM 471 NE ARG A 31 7.507 -3.013 0.779 1.00 0.00 N ATOM 472 CZ ARG A 31 6.641 -3.987 1.028 1.00 0.00 C ATOM 473 NH1 ARG A 31 7.014 -5.018 1.749 1.00 0.00 N ATOM 474 NH2 ARG A 31 5.418 -3.935 0.542 1.00 0.00 N ATOM 0 H ARG A 31 11.573 -2.393 -1.226 1.00 0.00 H new ATOM 0 HA ARG A 31 10.775 -4.997 -2.132 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.217 -2.512 -1.364 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.537 -4.112 -1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.502 -4.948 0.404 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.810 -3.782 0.391 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.068 -3.310 2.164 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.317 -1.970 1.062 1.00 0.00 H new ATOM 0 HE ARG A 31 7.144 -2.193 0.293 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.965 -5.067 2.115 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.353 -5.770 1.944 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.130 -3.142 -0.031 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.759 -4.688 0.738 1.00 0.00 H new ATOM 488 N GLN A 32 10.221 -2.532 -4.288 1.00 0.00 N ATOM 489 CA GLN A 32 10.124 -2.340 -5.752 1.00 0.00 C ATOM 490 C GLN A 32 11.105 -3.212 -6.564 1.00 0.00 C ATOM 491 O GLN A 32 10.746 -3.770 -7.597 1.00 0.00 O ATOM 492 CB GLN A 32 10.146 -0.874 -6.235 1.00 0.00 C ATOM 493 CG GLN A 32 9.569 0.178 -5.279 1.00 0.00 C ATOM 494 CD GLN A 32 9.557 1.574 -5.884 1.00 0.00 C ATOM 495 OE1 GLN A 32 10.263 2.471 -5.444 1.00 0.00 O ATOM 496 NE2 GLN A 32 8.743 1.792 -6.902 1.00 0.00 N ATOM 0 H GLN A 32 10.294 -1.666 -3.754 1.00 0.00 H new ATOM 0 HA GLN A 32 9.117 -2.699 -5.964 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.179 -0.604 -6.454 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.596 -0.818 -7.174 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.552 -0.104 -5.005 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.155 0.189 -4.360 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.160 1.036 -7.260 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.698 2.717 -7.330 1.00 0.00 H new ATOM 505 N ALA A 33 12.334 -3.390 -6.076 1.00 0.00 N ATOM 506 CA ALA A 33 13.331 -4.254 -6.710 1.00 0.00 C ATOM 507 C ALA A 33 13.100 -5.772 -6.551 1.00 0.00 C ATOM 508 O ALA A 33 13.806 -6.561 -7.175 1.00 0.00 O ATOM 509 CB ALA A 33 14.703 -3.854 -6.188 1.00 0.00 C ATOM 0 H ALA A 33 12.667 -2.936 -5.225 1.00 0.00 H new ATOM 0 HA ALA A 33 13.244 -4.095 -7.785 1.00 0.00 H new ATOM 0 HB1 ALA A 33 15.465 -4.485 -6.646 1.00 0.00 H new ATOM 0 HB2 ALA A 33 14.897 -2.811 -6.437 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.731 -3.980 -5.106 1.00 0.00 H new ATOM 515 N HIS A 34 12.091 -6.191 -5.776 1.00 0.00 N ATOM 516 CA HIS A 34 11.628 -7.572 -5.670 1.00 0.00 C ATOM 517 C HIS A 34 10.444 -7.882 -6.614 1.00 0.00 C ATOM 518 O HIS A 34 9.873 -8.973 -6.585 1.00 0.00 O ATOM 519 CB HIS A 34 11.337 -7.904 -4.196 1.00 0.00 C ATOM 520 CG HIS A 34 12.534 -7.719 -3.288 1.00 0.00 C ATOM 521 ND1 HIS A 34 12.408 -7.393 -1.947 1.00 0.00 N ATOM 522 CD2 HIS A 34 13.890 -7.790 -3.514 1.00 0.00 C ATOM 523 CE1 HIS A 34 13.648 -7.286 -1.443 1.00 0.00 C ATOM 524 NE2 HIS A 34 14.598 -7.531 -2.344 1.00 0.00 N ATOM 0 H HIS A 34 11.559 -5.551 -5.186 1.00 0.00 H new ATOM 0 HA HIS A 34 12.424 -8.233 -6.013 1.00 0.00 H new ATOM 0 HB2 HIS A 34 10.522 -7.272 -3.843 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.993 -8.936 -4.125 1.00 0.00 H new ATOM 0 HD2 HIS A 34 14.342 -8.016 -4.468 1.00 0.00 H new ATOM 0 HE1 HIS A 34 13.854 -7.028 -0.415 1.00 0.00 H new ATOM 0 HE2 HIS A 34 15.609 -7.529 -2.208 1.00 0.00 H new ATOM 533 N CYS A 35 10.077 -6.936 -7.487 1.00 0.00 N ATOM 534 CA CYS A 35 8.906 -6.965 -8.351 1.00 0.00 C ATOM 535 C CYS A 35 9.035 -7.961 -9.528 1.00 0.00 C ATOM 536 O CYS A 35 9.014 -7.555 -10.687 1.00 0.00 O ATOM 537 CB CYS A 35 8.646 -5.513 -8.777 1.00 0.00 C ATOM 538 SG CYS A 35 7.006 -5.205 -9.474 1.00 0.00 S ATOM 539 OXT CYS A 35 9.151 -9.277 -9.192 1.00 0.00 O ATOM 0 H CYS A 35 10.625 -6.085 -7.611 1.00 0.00 H new ATOM 0 HA CYS A 35 8.040 -7.353 -7.815 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.784 -4.866 -7.911 1.00 0.00 H new ATOM 0 HB3 CYS A 35 9.397 -5.226 -9.513 1.00 0.00 H new TER 544 CYS A 35