USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 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 13 HIS : no HD1:sc= -2.71 X(o=-2.6,f=-2.1) USER MOD Set 1.2: A 22 THR OG1 : rot 29:sc= 0.0964 USER MOD Set 2.1: A 6 ASN : amide:sc= 1.04 K(o=1.5,f=-5.2) USER MOD Set 2.2: A 7 ASN : amide:sc= 0.413 K(o=1.5,f=-4.3!) USER MOD Set 2.3: A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 145:sc= 0.744 (180deg=-1.64!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.473 USER MOD Single : A 5 ASN : amide:sc= -2.37 K(o=-2.4,f=-0.49) USER MOD Single : A 10 LYS NZ :NH3+ -149:sc= 1.26 (180deg=0.636) USER MOD Single : A 11 SER OG : rot -43:sc= 0.96 USER MOD Single : A 21 TYR OH : rot -97:sc= 1.39 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0272 USER MOD Single : A 32 GLN : amide:sc= -0.0141 X(o=-0.014,f=0.15) USER MOD Single : A 34 HIS : no HE2:sc= -0.499! C(o=-0.5!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.341 -1.452 -4.424 1.00 0.00 N ATOM 2 CA CYS A 1 6.035 -1.537 -5.704 1.00 0.00 C ATOM 3 C CYS A 1 7.392 -0.802 -5.676 1.00 0.00 C ATOM 4 O CYS A 1 8.020 -0.657 -4.628 1.00 0.00 O ATOM 5 CB CYS A 1 5.110 -1.090 -6.866 1.00 0.00 C ATOM 6 SG CYS A 1 3.367 -1.634 -6.807 1.00 0.00 S ATOM 0 H1 CYS A 1 4.316 -1.390 -4.588 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.550 -2.299 -3.859 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.661 -0.606 -3.911 1.00 0.00 H new ATOM 0 HA CYS A 1 6.280 -2.583 -5.890 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.122 -0.001 -6.907 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.544 -1.449 -7.799 1.00 0.00 H new ATOM 12 N THR A 2 7.897 -0.456 -6.869 1.00 0.00 N ATOM 13 CA THR A 2 9.109 0.346 -7.106 1.00 0.00 C ATOM 14 C THR A 2 9.100 1.700 -6.355 1.00 0.00 C ATOM 15 O THR A 2 8.700 1.819 -5.200 1.00 0.00 O ATOM 16 CB THR A 2 9.270 0.553 -8.640 1.00 0.00 C ATOM 17 OG1 THR A 2 10.518 1.154 -8.927 1.00 0.00 O ATOM 18 CG2 THR A 2 8.181 1.427 -9.309 1.00 0.00 C ATOM 0 H THR A 2 7.449 -0.742 -7.740 1.00 0.00 H new ATOM 0 HA THR A 2 9.964 -0.199 -6.706 1.00 0.00 H new ATOM 0 HB THR A 2 9.181 -0.452 -9.052 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.607 1.277 -9.895 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.385 1.509 -10.377 1.00 0.00 H new ATOM 0 HG22 THR A 2 7.204 0.968 -9.161 1.00 0.00 H new ATOM 0 HG23 THR A 2 8.186 2.421 -8.861 1.00 0.00 H new ATOM 26 N ARG A 3 9.535 2.766 -7.009 1.00 0.00 N ATOM 27 CA ARG A 3 9.537 4.128 -6.523 1.00 0.00 C ATOM 28 C ARG A 3 8.456 5.005 -7.210 1.00 0.00 C ATOM 29 O ARG A 3 8.822 6.023 -7.792 1.00 0.00 O ATOM 30 CB ARG A 3 10.979 4.581 -6.782 1.00 0.00 C ATOM 31 CG ARG A 3 11.365 5.878 -6.080 1.00 0.00 C ATOM 32 CD ARG A 3 12.833 6.119 -6.412 1.00 0.00 C ATOM 33 NE ARG A 3 13.282 7.433 -5.905 1.00 0.00 N ATOM 34 CZ ARG A 3 13.182 8.618 -6.479 1.00 0.00 C ATOM 35 NH1 ARG A 3 12.644 8.733 -7.670 1.00 0.00 N ATOM 36 NH2 ARG A 3 13.631 9.674 -5.834 1.00 0.00 N ATOM 0 H ARG A 3 9.919 2.693 -7.951 1.00 0.00 H new ATOM 0 HA ARG A 3 9.268 4.218 -5.471 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.659 3.792 -6.461 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.121 4.706 -7.855 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.747 6.707 -6.425 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.217 5.797 -5.003 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.443 5.329 -5.975 1.00 0.00 H new ATOM 0 HD3 ARG A 3 12.978 6.073 -7.491 1.00 0.00 H new ATOM 0 HE ARG A 3 13.729 7.423 -4.988 1.00 0.00 H new ATOM 0 HH11 ARG A 3 12.301 7.905 -8.157 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.569 9.650 -8.109 1.00 0.00 H new ATOM 0 HH21 ARG A 3 14.047 9.568 -4.909 1.00 0.00 H new ATOM 0 HH22 ARG A 3 13.563 10.598 -6.260 1.00 0.00 H new ATOM 50 N PRO A 4 7.138 4.686 -7.145 1.00 0.00 N ATOM 51 CA PRO A 4 6.070 5.591 -7.592 1.00 0.00 C ATOM 52 C PRO A 4 5.858 6.713 -6.556 1.00 0.00 C ATOM 53 O PRO A 4 5.726 7.887 -6.888 1.00 0.00 O ATOM 54 CB PRO A 4 4.832 4.702 -7.757 1.00 0.00 C ATOM 55 CG PRO A 4 5.013 3.652 -6.662 1.00 0.00 C ATOM 56 CD PRO A 4 6.535 3.481 -6.577 1.00 0.00 C ATOM 0 HA PRO A 4 6.305 6.096 -8.529 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.909 5.267 -7.625 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.790 4.249 -8.747 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.593 3.985 -5.713 1.00 0.00 H new ATOM 0 HG3 PRO A 4 4.518 2.715 -6.918 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.850 3.344 -5.542 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.854 2.595 -7.127 1.00 0.00 H new ATOM 64 N ASN A 5 5.932 6.372 -5.266 1.00 0.00 N ATOM 65 CA ASN A 5 5.980 7.264 -4.111 1.00 0.00 C ATOM 66 C ASN A 5 7.212 8.212 -4.027 1.00 0.00 C ATOM 67 O ASN A 5 7.553 8.655 -2.934 1.00 0.00 O ATOM 68 CB ASN A 5 5.797 6.391 -2.850 1.00 0.00 C ATOM 69 CG ASN A 5 6.793 5.237 -2.644 1.00 0.00 C ATOM 70 OD1 ASN A 5 6.714 4.514 -1.663 1.00 0.00 O ATOM 71 ND2 ASN A 5 7.740 5.009 -3.544 1.00 0.00 N ATOM 0 H ASN A 5 5.962 5.392 -4.985 1.00 0.00 H new ATOM 0 HA ASN A 5 5.168 7.984 -4.212 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.849 7.042 -1.978 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.792 5.970 -2.874 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.393 4.236 -3.413 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.816 5.606 -4.367 1.00 0.00 H new ATOM 78 N ASN A 6 7.836 8.573 -5.162 1.00 0.00 N ATOM 79 CA ASN A 6 8.882 9.607 -5.372 1.00 0.00 C ATOM 80 C ASN A 6 8.387 11.035 -5.019 1.00 0.00 C ATOM 81 O ASN A 6 8.471 11.971 -5.808 1.00 0.00 O ATOM 82 CB ASN A 6 9.354 9.517 -6.845 1.00 0.00 C ATOM 83 CG ASN A 6 8.212 9.510 -7.875 1.00 0.00 C ATOM 84 OD1 ASN A 6 7.405 10.425 -7.945 1.00 0.00 O ATOM 85 ND2 ASN A 6 8.099 8.446 -8.657 1.00 0.00 N ATOM 0 H ASN A 6 7.604 8.110 -6.041 1.00 0.00 H new ATOM 0 HA ASN A 6 9.716 9.414 -4.697 1.00 0.00 H new ATOM 0 HB2 ASN A 6 10.013 10.360 -7.056 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.946 8.610 -6.970 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.332 8.384 -9.327 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.779 7.689 -8.589 1.00 0.00 H new ATOM 92 N ASN A 7 7.853 11.175 -3.807 1.00 0.00 N ATOM 93 CA ASN A 7 7.050 12.286 -3.303 1.00 0.00 C ATOM 94 C ASN A 7 6.711 11.943 -1.827 1.00 0.00 C ATOM 95 O ASN A 7 7.511 12.192 -0.922 1.00 0.00 O ATOM 96 CB ASN A 7 5.815 12.439 -4.248 1.00 0.00 C ATOM 97 CG ASN A 7 5.190 11.094 -4.679 1.00 0.00 C ATOM 98 OD1 ASN A 7 4.369 10.529 -3.971 1.00 0.00 O ATOM 99 ND2 ASN A 7 5.618 10.486 -5.774 1.00 0.00 N ATOM 0 H ASN A 7 7.982 10.456 -3.095 1.00 0.00 H new ATOM 0 HA ASN A 7 7.552 13.253 -3.304 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.056 13.037 -3.744 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.117 12.991 -5.138 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.263 9.561 -6.016 1.00 0.00 H new ATOM 0 HD22 ASN A 7 6.303 10.943 -6.376 1.00 0.00 H new ATOM 106 N THR A 8 5.585 11.253 -1.601 1.00 0.00 N ATOM 107 CA THR A 8 5.136 10.593 -0.367 1.00 0.00 C ATOM 108 C THR A 8 6.279 9.978 0.459 1.00 0.00 C ATOM 109 O THR A 8 6.336 10.188 1.672 1.00 0.00 O ATOM 110 CB THR A 8 4.093 9.519 -0.761 1.00 0.00 C ATOM 111 OG1 THR A 8 2.878 10.172 -1.060 1.00 0.00 O ATOM 112 CG2 THR A 8 3.800 8.456 0.303 1.00 0.00 C ATOM 0 H THR A 8 4.901 11.131 -2.348 1.00 0.00 H new ATOM 0 HA THR A 8 4.697 11.348 0.286 1.00 0.00 H new ATOM 0 HB THR A 8 4.528 8.988 -1.608 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.204 9.508 -1.314 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.057 7.755 -0.078 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.717 7.918 0.542 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.417 8.938 1.203 1.00 0.00 H new ATOM 120 N ARG A 9 7.190 9.235 -0.184 1.00 0.00 N ATOM 121 CA ARG A 9 8.300 8.524 0.460 1.00 0.00 C ATOM 122 C ARG A 9 9.436 9.430 1.010 1.00 0.00 C ATOM 123 O ARG A 9 10.300 8.940 1.732 1.00 0.00 O ATOM 124 CB ARG A 9 8.763 7.388 -0.477 1.00 0.00 C ATOM 125 CG ARG A 9 10.035 7.726 -1.246 1.00 0.00 C ATOM 126 CD ARG A 9 10.443 6.594 -2.185 1.00 0.00 C ATOM 127 NE ARG A 9 11.768 6.944 -2.694 1.00 0.00 N ATOM 128 CZ ARG A 9 12.874 6.230 -2.749 1.00 0.00 C ATOM 129 NH1 ARG A 9 12.852 4.926 -2.618 1.00 0.00 N ATOM 130 NH2 ARG A 9 14.004 6.877 -2.936 1.00 0.00 N ATOM 0 H ARG A 9 7.173 9.109 -1.196 1.00 0.00 H new ATOM 0 HA ARG A 9 7.933 8.080 1.385 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.931 6.486 0.111 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.966 7.163 -1.186 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.881 8.639 -1.821 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.844 7.925 -0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.468 5.641 -1.657 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.728 6.488 -3.001 1.00 0.00 H new ATOM 0 HE ARG A 9 11.849 7.891 -3.065 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.966 4.443 -2.470 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.721 4.394 -2.664 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.000 7.892 -3.032 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.884 6.363 -2.985 1.00 0.00 H new ATOM 144 N LYS A 10 9.439 10.739 0.703 1.00 0.00 N ATOM 145 CA LYS A 10 10.368 11.744 1.250 1.00 0.00 C ATOM 146 C LYS A 10 11.840 11.531 0.814 1.00 0.00 C ATOM 147 O LYS A 10 12.722 11.294 1.639 1.00 0.00 O ATOM 148 CB LYS A 10 10.236 11.855 2.790 1.00 0.00 C ATOM 149 CG LYS A 10 8.806 11.902 3.355 1.00 0.00 C ATOM 150 CD LYS A 10 7.943 13.006 2.717 1.00 0.00 C ATOM 151 CE LYS A 10 6.622 13.239 3.471 1.00 0.00 C ATOM 152 NZ LYS A 10 5.842 11.991 3.622 1.00 0.00 N ATOM 0 H LYS A 10 8.772 11.140 0.044 1.00 0.00 H new ATOM 0 HA LYS A 10 10.069 12.698 0.815 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.752 11.006 3.239 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.760 12.754 3.113 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.326 10.936 3.196 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.852 12.061 4.432 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.511 13.936 2.692 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.724 12.738 1.683 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.835 13.655 4.456 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.025 13.977 2.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.826 12.215 3.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.050 11.353 2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.100 11.526 4.516 1.00 0.00 H new ATOM 166 N SER A 11 12.131 11.659 -0.488 1.00 0.00 N ATOM 167 CA SER A 11 13.454 11.366 -1.080 1.00 0.00 C ATOM 168 C SER A 11 14.314 12.590 -1.362 1.00 0.00 C ATOM 169 O SER A 11 15.145 12.572 -2.267 1.00 0.00 O ATOM 170 CB SER A 11 13.289 10.486 -2.330 1.00 0.00 C ATOM 171 OG SER A 11 12.593 9.312 -1.977 1.00 0.00 O ATOM 0 H SER A 11 11.446 11.974 -1.175 1.00 0.00 H new ATOM 0 HA SER A 11 14.010 10.819 -0.319 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.744 11.028 -3.103 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.265 10.235 -2.745 1.00 0.00 H new ATOM 0 HG SER A 11 12.940 8.969 -1.127 1.00 0.00 H new ATOM 177 N ILE A 12 14.125 13.631 -0.551 1.00 0.00 N ATOM 178 CA ILE A 12 14.792 14.922 -0.706 1.00 0.00 C ATOM 179 C ILE A 12 15.684 15.343 0.483 1.00 0.00 C ATOM 180 O ILE A 12 16.605 16.137 0.326 1.00 0.00 O ATOM 181 CB ILE A 12 13.763 15.990 -1.100 1.00 0.00 C ATOM 182 CG1 ILE A 12 12.571 15.536 -1.980 1.00 0.00 C ATOM 183 CG2 ILE A 12 14.481 17.160 -1.772 1.00 0.00 C ATOM 184 CD1 ILE A 12 12.949 15.143 -3.415 1.00 0.00 C ATOM 0 H ILE A 12 13.491 13.599 0.248 1.00 0.00 H new ATOM 0 HA ILE A 12 15.512 14.811 -1.517 1.00 0.00 H new ATOM 0 HB ILE A 12 13.296 16.271 -0.156 1.00 0.00 H new ATOM 0 HG12 ILE A 12 12.085 14.686 -1.500 1.00 0.00 H new ATOM 0 HG13 ILE A 12 11.838 16.342 -2.019 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.753 17.921 -2.053 1.00 0.00 H new ATOM 0 HG22 ILE A 12 15.205 17.589 -1.079 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.998 16.806 -2.664 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.053 14.839 -3.957 1.00 0.00 H new ATOM 0 HD12 ILE A 12 13.405 15.996 -3.918 1.00 0.00 H new ATOM 0 HD13 ILE A 12 13.657 14.315 -3.391 1.00 0.00 H new ATOM 196 N HIS A 13 15.443 14.760 1.659 1.00 0.00 N ATOM 197 CA HIS A 13 16.187 14.886 2.908 1.00 0.00 C ATOM 198 C HIS A 13 17.709 15.057 2.758 1.00 0.00 C ATOM 199 O HIS A 13 18.288 16.075 3.128 1.00 0.00 O ATOM 200 CB HIS A 13 15.798 13.656 3.749 1.00 0.00 C ATOM 201 CG HIS A 13 15.912 12.246 3.193 1.00 0.00 C ATOM 202 ND1 HIS A 13 15.814 11.134 4.017 1.00 0.00 N ATOM 203 CD2 HIS A 13 15.957 11.723 1.920 1.00 0.00 C ATOM 204 CE1 HIS A 13 15.786 10.045 3.233 1.00 0.00 C ATOM 205 NE2 HIS A 13 15.859 10.340 1.937 1.00 0.00 N ATOM 0 H HIS A 13 14.648 14.130 1.768 1.00 0.00 H new ATOM 0 HA HIS A 13 15.914 15.820 3.399 1.00 0.00 H new ATOM 0 HB2 HIS A 13 16.401 13.689 4.656 1.00 0.00 H new ATOM 0 HB3 HIS A 13 14.760 13.794 4.052 1.00 0.00 H new ATOM 0 HD2 HIS A 13 16.056 12.315 1.022 1.00 0.00 H new ATOM 0 HE1 HIS A 13 15.712 9.037 3.613 1.00 0.00 H new ATOM 0 HE2 HIS A 13 15.846 9.699 1.143 1.00 0.00 H new ATOM 214 N ILE A 14 18.326 14.019 2.205 1.00 0.00 N ATOM 215 CA ILE A 14 19.737 13.951 1.801 1.00 0.00 C ATOM 216 C ILE A 14 19.901 14.190 0.285 1.00 0.00 C ATOM 217 O ILE A 14 20.339 15.265 -0.119 1.00 0.00 O ATOM 218 CB ILE A 14 20.339 12.639 2.366 1.00 0.00 C ATOM 219 CG1 ILE A 14 20.708 12.903 3.845 1.00 0.00 C ATOM 220 CG2 ILE A 14 21.546 12.051 1.604 1.00 0.00 C ATOM 221 CD1 ILE A 14 20.580 11.656 4.718 1.00 0.00 C ATOM 0 H ILE A 14 17.831 13.148 2.013 1.00 0.00 H new ATOM 0 HA ILE A 14 20.323 14.763 2.232 1.00 0.00 H new ATOM 0 HB ILE A 14 19.575 11.870 2.248 1.00 0.00 H new ATOM 0 HG12 ILE A 14 21.731 13.275 3.899 1.00 0.00 H new ATOM 0 HG13 ILE A 14 20.062 13.687 4.242 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.876 11.136 2.096 1.00 0.00 H new ATOM 0 HG22 ILE A 14 21.254 11.827 0.578 1.00 0.00 H new ATOM 0 HG23 ILE A 14 22.361 12.775 1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 14 20.851 11.901 5.745 1.00 0.00 H new ATOM 0 HD12 ILE A 14 19.551 11.297 4.691 1.00 0.00 H new ATOM 0 HD13 ILE A 14 21.246 10.879 4.342 1.00 0.00 H new ATOM 233 N GLY A 15 19.578 13.204 -0.565 1.00 0.00 N ATOM 234 CA GLY A 15 19.690 13.301 -2.028 1.00 0.00 C ATOM 235 C GLY A 15 20.797 12.417 -2.638 1.00 0.00 C ATOM 236 O GLY A 15 20.485 11.364 -3.198 1.00 0.00 O ATOM 0 H GLY A 15 19.225 12.301 -0.249 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.734 13.025 -2.473 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.880 14.340 -2.298 1.00 0.00 H new ATOM 240 N PRO A 16 22.092 12.800 -2.556 1.00 0.00 N ATOM 241 CA PRO A 16 23.185 12.052 -3.183 1.00 0.00 C ATOM 242 C PRO A 16 23.364 10.645 -2.601 1.00 0.00 C ATOM 243 O PRO A 16 23.623 9.686 -3.335 1.00 0.00 O ATOM 244 CB PRO A 16 24.436 12.927 -3.040 1.00 0.00 C ATOM 245 CG PRO A 16 24.143 13.756 -1.792 1.00 0.00 C ATOM 246 CD PRO A 16 22.625 13.951 -1.839 1.00 0.00 C ATOM 0 HA PRO A 16 22.967 11.861 -4.234 1.00 0.00 H new ATOM 0 HB2 PRO A 16 25.337 12.325 -2.921 1.00 0.00 H new ATOM 0 HB3 PRO A 16 24.588 13.558 -3.916 1.00 0.00 H new ATOM 0 HG2 PRO A 16 24.453 13.238 -0.884 1.00 0.00 H new ATOM 0 HG3 PRO A 16 24.671 14.710 -1.811 1.00 0.00 H new ATOM 0 HD2 PRO A 16 22.208 14.011 -0.834 1.00 0.00 H new ATOM 0 HD3 PRO A 16 22.367 14.880 -2.347 1.00 0.00 H new ATOM 254 N GLY A 17 23.119 10.511 -1.296 1.00 0.00 N ATOM 255 CA GLY A 17 23.021 9.247 -0.556 1.00 0.00 C ATOM 256 C GLY A 17 21.779 8.404 -0.895 1.00 0.00 C ATOM 257 O GLY A 17 21.173 7.773 -0.028 1.00 0.00 O ATOM 0 H GLY A 17 22.976 11.322 -0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 17 23.913 8.653 -0.756 1.00 0.00 H new ATOM 0 HA3 GLY A 17 23.016 9.465 0.512 1.00 0.00 H new ATOM 261 N ARG A 18 21.445 8.341 -2.188 1.00 0.00 N ATOM 262 CA ARG A 18 20.347 7.610 -2.817 1.00 0.00 C ATOM 263 C ARG A 18 20.158 6.158 -2.328 1.00 0.00 C ATOM 264 O ARG A 18 19.043 5.635 -2.365 1.00 0.00 O ATOM 265 CB ARG A 18 20.539 7.691 -4.338 1.00 0.00 C ATOM 266 CG ARG A 18 21.866 7.058 -4.785 1.00 0.00 C ATOM 267 CD ARG A 18 22.057 7.157 -6.296 1.00 0.00 C ATOM 268 NE ARG A 18 21.998 8.534 -6.836 1.00 0.00 N ATOM 269 CZ ARG A 18 22.932 9.468 -6.863 1.00 0.00 C ATOM 270 NH1 ARG A 18 23.889 9.542 -5.967 1.00 0.00 N ATOM 271 NH2 ARG A 18 22.866 10.361 -7.828 1.00 0.00 N ATOM 0 H ARG A 18 21.990 8.850 -2.884 1.00 0.00 H new ATOM 0 HA ARG A 18 19.415 8.089 -2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 18 19.711 7.186 -4.835 1.00 0.00 H new ATOM 0 HB3 ARG A 18 20.511 8.734 -4.652 1.00 0.00 H new ATOM 0 HG2 ARG A 18 22.695 7.555 -4.280 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.890 6.011 -4.483 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.021 6.720 -6.557 1.00 0.00 H new ATOM 0 HD3 ARG A 18 21.291 6.556 -6.786 1.00 0.00 H new ATOM 0 HE ARG A 18 21.104 8.801 -7.248 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.932 8.860 -5.210 1.00 0.00 H new ATOM 0 HH12 ARG A 18 24.589 10.281 -6.028 1.00 0.00 H new ATOM 0 HH21 ARG A 18 22.115 10.314 -8.516 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.566 11.100 -7.888 1.00 0.00 H new ATOM 285 N ALA A 19 21.252 5.526 -1.878 1.00 0.00 N ATOM 286 CA ALA A 19 21.318 4.141 -1.401 1.00 0.00 C ATOM 287 C ALA A 19 21.655 3.988 0.099 1.00 0.00 C ATOM 288 O ALA A 19 21.956 2.885 0.550 1.00 0.00 O ATOM 289 CB ALA A 19 22.292 3.363 -2.300 1.00 0.00 C ATOM 0 H ALA A 19 22.158 5.992 -1.836 1.00 0.00 H new ATOM 0 HA ALA A 19 20.316 3.719 -1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 19 22.354 2.329 -1.960 1.00 0.00 H new ATOM 0 HB2 ALA A 19 21.934 3.386 -3.329 1.00 0.00 H new ATOM 0 HB3 ALA A 19 23.279 3.822 -2.249 1.00 0.00 H new ATOM 295 N PHE A 20 21.568 5.068 0.887 1.00 0.00 N ATOM 296 CA PHE A 20 21.740 5.029 2.348 1.00 0.00 C ATOM 297 C PHE A 20 21.022 6.144 3.127 1.00 0.00 C ATOM 298 O PHE A 20 21.144 6.182 4.349 1.00 0.00 O ATOM 299 CB PHE A 20 23.235 5.040 2.692 1.00 0.00 C ATOM 300 CG PHE A 20 23.947 6.318 2.291 1.00 0.00 C ATOM 301 CD1 PHE A 20 23.913 7.461 3.120 1.00 0.00 C ATOM 302 CD2 PHE A 20 24.760 6.312 1.135 1.00 0.00 C ATOM 303 CE1 PHE A 20 24.651 8.609 2.768 1.00 0.00 C ATOM 304 CE2 PHE A 20 25.545 7.437 0.816 1.00 0.00 C ATOM 305 CZ PHE A 20 25.465 8.594 1.616 1.00 0.00 C ATOM 0 H PHE A 20 21.375 6.002 0.526 1.00 0.00 H new ATOM 0 HA PHE A 20 21.263 4.103 2.668 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.352 4.892 3.765 1.00 0.00 H new ATOM 0 HB3 PHE A 20 23.718 4.196 2.199 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.322 7.455 4.024 1.00 0.00 H new ATOM 0 HD2 PHE A 20 24.779 5.443 0.495 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.593 9.498 3.379 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.205 7.413 -0.038 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.030 9.474 1.346 1.00 0.00 H new ATOM 315 N TYR A 21 20.257 7.029 2.473 1.00 0.00 N ATOM 316 CA TYR A 21 19.803 8.266 3.128 1.00 0.00 C ATOM 317 C TYR A 21 18.904 8.087 4.373 1.00 0.00 C ATOM 318 O TYR A 21 18.829 9.016 5.164 1.00 0.00 O ATOM 319 CB TYR A 21 18.998 9.116 2.119 1.00 0.00 C ATOM 320 CG TYR A 21 18.209 8.416 1.011 1.00 0.00 C ATOM 321 CD1 TYR A 21 17.369 7.315 1.297 1.00 0.00 C ATOM 322 CD2 TYR A 21 18.109 9.041 -0.256 1.00 0.00 C ATOM 323 CE1 TYR A 21 16.651 6.694 0.255 1.00 0.00 C ATOM 324 CE2 TYR A 21 17.354 8.438 -1.284 1.00 0.00 C ATOM 325 CZ TYR A 21 16.780 7.178 -1.058 1.00 0.00 C ATOM 326 OH TYR A 21 16.426 6.382 -2.107 1.00 0.00 O ATOM 0 H TYR A 21 19.944 6.916 1.509 1.00 0.00 H new ATOM 0 HA TYR A 21 20.725 8.738 3.468 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.294 9.722 2.690 1.00 0.00 H new ATOM 0 HB3 TYR A 21 19.695 9.803 1.640 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.278 6.951 2.310 1.00 0.00 H new ATOM 0 HD2 TYR A 21 18.611 9.980 -0.435 1.00 0.00 H new ATOM 0 HE1 TYR A 21 16.007 5.853 0.464 1.00 0.00 H new ATOM 0 HE2 TYR A 21 17.220 8.939 -2.231 1.00 0.00 H new ATOM 0 HH TYR A 21 17.224 5.943 -2.468 1.00 0.00 H new ATOM 336 N THR A 22 18.405 6.869 4.612 1.00 0.00 N ATOM 337 CA THR A 22 17.684 6.321 5.773 1.00 0.00 C ATOM 338 C THR A 22 17.249 4.897 5.423 1.00 0.00 C ATOM 339 O THR A 22 16.430 4.724 4.517 1.00 0.00 O ATOM 340 CB THR A 22 16.406 7.093 6.184 1.00 0.00 C ATOM 341 OG1 THR A 22 15.452 7.125 5.150 1.00 0.00 O ATOM 342 CG2 THR A 22 16.596 8.535 6.630 1.00 0.00 C ATOM 0 H THR A 22 18.511 6.146 3.901 1.00 0.00 H new ATOM 0 HA THR A 22 18.376 6.388 6.612 1.00 0.00 H new ATOM 0 HB THR A 22 16.074 6.517 7.047 1.00 0.00 H new ATOM 0 HG1 THR A 22 15.544 6.322 4.595 1.00 0.00 H new ATOM 0 HG21 THR A 22 15.629 8.966 6.891 1.00 0.00 H new ATOM 0 HG22 THR A 22 17.252 8.563 7.500 1.00 0.00 H new ATOM 0 HG23 THR A 22 17.043 9.111 5.819 1.00 0.00 H new ATOM 350 N THR A 23 17.667 3.898 6.205 1.00 0.00 N ATOM 351 CA THR A 23 17.364 2.480 5.961 1.00 0.00 C ATOM 352 C THR A 23 15.862 2.256 5.821 1.00 0.00 C ATOM 353 O THR A 23 15.384 1.820 4.778 1.00 0.00 O ATOM 354 CB THR A 23 17.943 1.595 7.073 1.00 0.00 C ATOM 355 OG1 THR A 23 17.833 2.234 8.331 1.00 0.00 O ATOM 356 CG2 THR A 23 19.412 1.305 6.745 1.00 0.00 C ATOM 0 H THR A 23 18.234 4.051 7.039 1.00 0.00 H new ATOM 0 HA THR A 23 17.837 2.197 5.021 1.00 0.00 H new ATOM 0 HB THR A 23 17.383 0.661 7.128 1.00 0.00 H new ATOM 0 HG1 THR A 23 18.206 1.653 9.027 1.00 0.00 H new ATOM 0 HG21 THR A 23 19.842 0.676 7.525 1.00 0.00 H new ATOM 0 HG22 THR A 23 19.476 0.789 5.787 1.00 0.00 H new ATOM 0 HG23 THR A 23 19.964 2.243 6.690 1.00 0.00 H new ATOM 364 N GLY A 24 15.114 2.643 6.851 1.00 0.00 N ATOM 365 CA GLY A 24 13.651 2.746 6.837 1.00 0.00 C ATOM 366 C GLY A 24 13.030 3.115 5.468 1.00 0.00 C ATOM 367 O GLY A 24 12.045 2.499 5.069 1.00 0.00 O ATOM 0 H GLY A 24 15.520 2.903 7.750 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.232 1.794 7.163 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.348 3.495 7.569 1.00 0.00 H new ATOM 371 N GLU A 25 13.613 4.067 4.713 1.00 0.00 N ATOM 372 CA GLU A 25 13.074 4.455 3.392 1.00 0.00 C ATOM 373 C GLU A 25 13.371 3.421 2.310 1.00 0.00 C ATOM 374 O GLU A 25 12.478 2.809 1.733 1.00 0.00 O ATOM 375 CB GLU A 25 13.637 5.810 2.954 1.00 0.00 C ATOM 376 CG GLU A 25 12.763 6.464 1.864 1.00 0.00 C ATOM 377 CD GLU A 25 13.180 7.894 1.526 1.00 0.00 C ATOM 378 OE1 GLU A 25 13.465 8.191 0.368 1.00 0.00 O ATOM 379 OE2 GLU A 25 13.186 8.779 2.550 1.00 0.00 O ATOM 0 H GLU A 25 14.450 4.579 4.991 1.00 0.00 H new ATOM 0 HA GLU A 25 11.992 4.519 3.511 1.00 0.00 H new ATOM 0 HB2 GLU A 25 13.701 6.474 3.816 1.00 0.00 H new ATOM 0 HB3 GLU A 25 14.651 5.678 2.577 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.809 5.857 0.960 1.00 0.00 H new ATOM 0 HG3 GLU A 25 11.724 6.465 2.194 1.00 0.00 H new ATOM 387 N ILE A 26 14.663 3.254 2.039 1.00 0.00 N ATOM 388 CA ILE A 26 15.230 2.369 1.024 1.00 0.00 C ATOM 389 C ILE A 26 14.721 0.925 1.205 1.00 0.00 C ATOM 390 O ILE A 26 14.207 0.301 0.278 1.00 0.00 O ATOM 391 CB ILE A 26 16.786 2.433 1.055 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.384 3.225 2.230 1.00 0.00 C ATOM 393 CG2 ILE A 26 17.339 2.990 -0.254 1.00 0.00 C ATOM 394 CD1 ILE A 26 18.894 3.127 2.392 1.00 0.00 C ATOM 0 H ILE A 26 15.384 3.762 2.551 1.00 0.00 H new ATOM 0 HA ILE A 26 14.899 2.711 0.043 1.00 0.00 H new ATOM 0 HB ILE A 26 17.092 1.396 1.195 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.117 4.275 2.109 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.915 2.881 3.152 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.427 3.023 -0.204 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.033 2.349 -1.080 1.00 0.00 H new ATOM 0 HG23 ILE A 26 16.952 3.996 -0.413 1.00 0.00 H new ATOM 0 HD11 ILE A 26 19.207 3.723 3.249 1.00 0.00 H new ATOM 0 HD12 ILE A 26 19.176 2.086 2.551 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.382 3.502 1.492 1.00 0.00 H new ATOM 406 N ILE A 27 14.828 0.424 2.437 1.00 0.00 N ATOM 407 CA ILE A 27 14.406 -0.907 2.870 1.00 0.00 C ATOM 408 C ILE A 27 12.867 -0.986 2.906 1.00 0.00 C ATOM 409 O ILE A 27 12.303 -1.949 2.384 1.00 0.00 O ATOM 410 CB ILE A 27 15.068 -1.297 4.209 1.00 0.00 C ATOM 411 CG1 ILE A 27 16.599 -1.529 4.106 1.00 0.00 C ATOM 412 CG2 ILE A 27 14.445 -2.587 4.781 1.00 0.00 C ATOM 413 CD1 ILE A 27 17.425 -0.467 3.359 1.00 0.00 C ATOM 0 H ILE A 27 15.234 0.966 3.200 1.00 0.00 H new ATOM 0 HA ILE A 27 14.748 -1.646 2.146 1.00 0.00 H new ATOM 0 HB ILE A 27 14.889 -0.444 4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 27 16.996 -1.615 5.118 1.00 0.00 H new ATOM 0 HG13 ILE A 27 16.763 -2.489 3.617 1.00 0.00 H new ATOM 0 HG21 ILE A 27 14.930 -2.838 5.724 1.00 0.00 H new ATOM 0 HG22 ILE A 27 13.380 -2.432 4.951 1.00 0.00 H new ATOM 0 HG23 ILE A 27 14.584 -3.404 4.073 1.00 0.00 H new ATOM 0 HD11 ILE A 27 18.476 -0.755 3.363 1.00 0.00 H new ATOM 0 HD12 ILE A 27 17.074 -0.390 2.330 1.00 0.00 H new ATOM 0 HD13 ILE A 27 17.311 0.497 3.854 1.00 0.00 H new ATOM 425 N GLY A 28 12.175 0.036 3.451 1.00 0.00 N ATOM 426 CA GLY A 28 10.710 0.124 3.370 1.00 0.00 C ATOM 427 C GLY A 28 10.211 -0.063 1.929 1.00 0.00 C ATOM 428 O GLY A 28 9.443 -0.979 1.639 1.00 0.00 O ATOM 0 H GLY A 28 12.612 0.810 3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.263 -0.635 4.012 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.382 1.093 3.746 1.00 0.00 H new ATOM 432 N ASP A 29 10.764 0.732 1.002 1.00 0.00 N ATOM 433 CA ASP A 29 10.535 0.632 -0.435 1.00 0.00 C ATOM 434 C ASP A 29 10.810 -0.786 -0.941 1.00 0.00 C ATOM 435 O ASP A 29 9.948 -1.415 -1.544 1.00 0.00 O ATOM 436 CB ASP A 29 11.429 1.647 -1.174 1.00 0.00 C ATOM 437 CG ASP A 29 10.852 2.027 -2.532 1.00 0.00 C ATOM 438 OD1 ASP A 29 10.753 3.214 -2.843 1.00 0.00 O ATOM 439 OD2 ASP A 29 10.494 0.991 -3.325 1.00 0.00 O ATOM 0 H ASP A 29 11.405 1.487 1.247 1.00 0.00 H new ATOM 0 HA ASP A 29 9.488 0.860 -0.635 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.542 2.543 -0.564 1.00 0.00 H new ATOM 0 HB3 ASP A 29 12.425 1.224 -1.308 1.00 0.00 H new ATOM 445 N ILE A 30 12.005 -1.301 -0.651 1.00 0.00 N ATOM 446 CA ILE A 30 12.378 -2.684 -0.946 1.00 0.00 C ATOM 447 C ILE A 30 11.353 -3.741 -0.457 1.00 0.00 C ATOM 448 O ILE A 30 11.200 -4.770 -1.115 1.00 0.00 O ATOM 449 CB ILE A 30 13.839 -2.898 -0.502 1.00 0.00 C ATOM 450 CG1 ILE A 30 14.824 -2.267 -1.509 1.00 0.00 C ATOM 451 CG2 ILE A 30 14.252 -4.343 -0.182 1.00 0.00 C ATOM 452 CD1 ILE A 30 14.908 -3.024 -2.839 1.00 0.00 C ATOM 0 H ILE A 30 12.747 -0.765 -0.201 1.00 0.00 H new ATOM 0 HA ILE A 30 12.335 -2.852 -2.022 1.00 0.00 H new ATOM 0 HB ILE A 30 13.892 -2.383 0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.522 -1.238 -1.704 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.816 -2.228 -1.059 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.300 -4.364 0.118 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.634 -4.727 0.630 1.00 0.00 H new ATOM 0 HG23 ILE A 30 14.115 -4.965 -1.067 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.619 -2.525 -3.498 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.240 -4.046 -2.656 1.00 0.00 H new ATOM 0 HD13 ILE A 30 13.926 -3.041 -3.311 1.00 0.00 H new ATOM 464 N ARG A 31 10.640 -3.543 0.667 1.00 0.00 N ATOM 465 CA ARG A 31 9.488 -4.360 1.057 1.00 0.00 C ATOM 466 C ARG A 31 8.249 -4.146 0.169 1.00 0.00 C ATOM 467 O ARG A 31 7.588 -5.116 -0.203 1.00 0.00 O ATOM 468 CB ARG A 31 9.153 -4.208 2.557 1.00 0.00 C ATOM 469 CG ARG A 31 10.318 -4.232 3.573 1.00 0.00 C ATOM 470 CD ARG A 31 11.521 -5.124 3.232 1.00 0.00 C ATOM 471 NE ARG A 31 11.077 -6.469 2.829 1.00 0.00 N ATOM 472 CZ ARG A 31 11.300 -7.142 1.714 1.00 0.00 C ATOM 473 NH1 ARG A 31 12.055 -6.654 0.768 1.00 0.00 N ATOM 474 NH2 ARG A 31 10.671 -8.267 1.472 1.00 0.00 N ATOM 0 H ARG A 31 10.854 -2.802 1.334 1.00 0.00 H new ATOM 0 HA ARG A 31 9.794 -5.393 0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.619 -3.266 2.685 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.461 -5.006 2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.678 -3.211 3.700 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.921 -4.552 4.536 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.099 -4.671 2.427 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.181 -5.198 4.096 1.00 0.00 H new ATOM 0 HE ARG A 31 10.508 -6.958 3.519 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.486 -5.736 0.882 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.214 -7.190 -0.085 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.001 -8.632 2.148 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.852 -8.777 0.607 1.00 0.00 H new ATOM 488 N GLN A 32 7.940 -2.904 -0.218 1.00 0.00 N ATOM 489 CA GLN A 32 6.939 -2.654 -1.258 1.00 0.00 C ATOM 490 C GLN A 32 7.314 -3.319 -2.610 1.00 0.00 C ATOM 491 O GLN A 32 6.459 -3.878 -3.300 1.00 0.00 O ATOM 492 CB GLN A 32 6.565 -1.159 -1.386 1.00 0.00 C ATOM 493 CG GLN A 32 6.695 -0.300 -0.116 1.00 0.00 C ATOM 494 CD GLN A 32 5.851 -0.823 1.044 1.00 0.00 C ATOM 495 OE1 GLN A 32 6.349 -1.338 2.034 1.00 0.00 O ATOM 496 NE2 GLN A 32 4.540 -0.690 0.948 1.00 0.00 N ATOM 0 H GLN A 32 8.366 -2.062 0.170 1.00 0.00 H new ATOM 0 HA GLN A 32 6.023 -3.147 -0.931 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.192 -0.717 -2.161 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.534 -1.095 -1.735 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.741 -0.267 0.189 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.396 0.723 -0.343 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.130 -0.259 0.119 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.937 -1.018 1.703 1.00 0.00 H new ATOM 505 N ALA A 33 8.610 -3.367 -2.954 1.00 0.00 N ATOM 506 CA ALA A 33 9.127 -3.759 -4.273 1.00 0.00 C ATOM 507 C ALA A 33 9.045 -5.264 -4.616 1.00 0.00 C ATOM 508 O ALA A 33 9.760 -5.745 -5.492 1.00 0.00 O ATOM 509 CB ALA A 33 10.552 -3.208 -4.428 1.00 0.00 C ATOM 0 H ALA A 33 9.353 -3.125 -2.298 1.00 0.00 H new ATOM 0 HA ALA A 33 8.457 -3.313 -5.008 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.948 -3.492 -5.403 1.00 0.00 H new ATOM 0 HB2 ALA A 33 10.533 -2.121 -4.347 1.00 0.00 H new ATOM 0 HB3 ALA A 33 11.188 -3.619 -3.644 1.00 0.00 H new ATOM 515 N HIS A 34 8.122 -5.987 -3.972 1.00 0.00 N ATOM 516 CA HIS A 34 7.691 -7.347 -4.303 1.00 0.00 C ATOM 517 C HIS A 34 6.323 -7.400 -5.031 1.00 0.00 C ATOM 518 O HIS A 34 5.909 -8.460 -5.494 1.00 0.00 O ATOM 519 CB HIS A 34 7.749 -8.242 -3.060 1.00 0.00 C ATOM 520 CG HIS A 34 9.134 -8.310 -2.468 1.00 0.00 C ATOM 521 ND1 HIS A 34 10.168 -9.045 -3.029 1.00 0.00 N ATOM 522 CD2 HIS A 34 9.710 -7.619 -1.436 1.00 0.00 C ATOM 523 CE1 HIS A 34 11.268 -8.822 -2.290 1.00 0.00 C ATOM 524 NE2 HIS A 34 11.036 -8.017 -1.248 1.00 0.00 N ATOM 0 H HIS A 34 7.629 -5.616 -3.160 1.00 0.00 H new ATOM 0 HA HIS A 34 8.397 -7.746 -5.031 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.054 -7.864 -2.310 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.419 -9.247 -3.323 1.00 0.00 H new ATOM 0 HD1 HIS A 34 10.105 -9.645 -3.852 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.207 -6.867 -0.846 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.235 -9.247 -2.514 1.00 0.00 H new ATOM 533 N CYS A 35 5.651 -6.248 -5.178 1.00 0.00 N ATOM 534 CA CYS A 35 4.462 -5.983 -6.003 1.00 0.00 C ATOM 535 C CYS A 35 4.423 -6.786 -7.326 1.00 0.00 C ATOM 536 O CYS A 35 5.163 -6.494 -8.261 1.00 0.00 O ATOM 537 CB CYS A 35 4.502 -4.470 -6.264 1.00 0.00 C ATOM 538 SG CYS A 35 3.367 -3.679 -7.426 1.00 0.00 S ATOM 539 OXT CYS A 35 3.535 -7.806 -7.406 1.00 0.00 O ATOM 0 H CYS A 35 5.950 -5.408 -4.682 1.00 0.00 H new ATOM 0 HA CYS A 35 3.558 -6.303 -5.485 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.361 -3.979 -5.301 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.512 -4.233 -6.598 1.00 0.00 H new