USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 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 1 CYS N :NH3+ 145:sc= -2.45! (180deg=-2.18!) USER MOD Set 1.2: A 6 ASN : amide:sc= 0.377 K(o=3.8,f=-18!) USER MOD Set 1.3: A 7 ASN : amide:sc= 0.591 K(o=3.8,f=-11!) USER MOD Set 1.4: A 10 LYS NZ :NH3+ 179:sc= 2.37 (180deg=0) USER MOD Set 1.5: A 32 GLN : amide:sc= 2.95 K(o=3.8,f=-16!) USER MOD Single : A 2 THR OG1 : rot -45:sc= 0.929 USER MOD Single : A 5 ASN : amide:sc= -2.45 K(o=-2.5,f=-8.9!) USER MOD Single : A 8 THR OG1 : rot 72:sc= 0.597 USER MOD Single : A 11 SER OG : rot -85:sc= 1.21 USER MOD Single : A 13 HIS : no HD1:sc= -1.46 K(o=-1.5,f=-3.9!) USER MOD Single : A 21 TYR OH : rot 24:sc= 1.21 USER MOD Single : A 22 THR OG1 : rot -71:sc= 0.668 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0733 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.0035) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.092 0.838 -3.889 1.00 0.00 N ATOM 2 CA CYS A 1 4.430 -0.136 -4.928 1.00 0.00 C ATOM 3 C CYS A 1 5.705 0.242 -5.710 1.00 0.00 C ATOM 4 O CYS A 1 6.508 1.052 -5.243 1.00 0.00 O ATOM 5 CB CYS A 1 3.171 -0.350 -5.803 1.00 0.00 C ATOM 6 SG CYS A 1 1.741 -0.986 -4.877 1.00 0.00 S ATOM 0 H1 CYS A 1 3.058 0.917 -3.811 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.485 0.525 -2.979 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.492 1.765 -4.139 1.00 0.00 H new ATOM 0 HA CYS A 1 4.700 -1.092 -4.479 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.899 0.596 -6.271 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.411 -1.046 -6.607 1.00 0.00 H new ATOM 12 N THR A 2 5.900 -0.397 -6.877 1.00 0.00 N ATOM 13 CA THR A 2 7.071 -0.383 -7.772 1.00 0.00 C ATOM 14 C THR A 2 7.575 1.006 -8.154 1.00 0.00 C ATOM 15 O THR A 2 8.168 1.689 -7.322 1.00 0.00 O ATOM 16 CB THR A 2 7.039 -1.393 -8.932 1.00 0.00 C ATOM 17 OG1 THR A 2 6.945 -2.707 -8.413 1.00 0.00 O ATOM 18 CG2 THR A 2 8.305 -1.278 -9.831 1.00 0.00 C ATOM 0 H THR A 2 5.167 -0.997 -7.255 1.00 0.00 H new ATOM 0 HA THR A 2 7.857 -0.779 -7.129 1.00 0.00 H new ATOM 0 HB THR A 2 6.168 -1.169 -9.548 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.577 -2.812 -7.672 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.245 -2.007 -10.639 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.362 -0.274 -10.252 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.195 -1.472 -9.232 1.00 0.00 H new ATOM 26 N ARG A 3 7.581 1.292 -9.461 1.00 0.00 N ATOM 27 CA ARG A 3 8.283 2.355 -10.144 1.00 0.00 C ATOM 28 C ARG A 3 8.508 3.554 -9.212 1.00 0.00 C ATOM 29 O ARG A 3 7.526 4.149 -8.764 1.00 0.00 O ATOM 30 CB ARG A 3 7.520 2.572 -11.471 1.00 0.00 C ATOM 31 CG ARG A 3 6.336 3.556 -11.435 1.00 0.00 C ATOM 32 CD ARG A 3 5.877 3.928 -12.848 1.00 0.00 C ATOM 33 NE ARG A 3 5.193 5.239 -12.841 1.00 0.00 N ATOM 34 CZ ARG A 3 4.248 5.702 -13.637 1.00 0.00 C ATOM 35 NH1 ARG A 3 3.782 4.962 -14.615 1.00 0.00 N ATOM 36 NH2 ARG A 3 3.793 6.920 -13.436 1.00 0.00 N ATOM 0 H ARG A 3 7.042 0.726 -10.116 1.00 0.00 H new ATOM 0 HA ARG A 3 9.313 2.125 -10.418 1.00 0.00 H new ATOM 0 HB2 ARG A 3 8.231 2.923 -12.219 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.149 1.606 -11.812 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.506 3.110 -10.887 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.626 4.458 -10.896 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.736 3.963 -13.519 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.204 3.162 -13.232 1.00 0.00 H new ATOM 0 HE ARG A 3 5.498 5.883 -12.111 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.150 4.022 -14.764 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.051 5.326 -15.227 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.171 7.487 -12.677 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.063 7.298 -14.040 1.00 0.00 H new ATOM 50 N PRO A 4 9.802 3.822 -8.871 1.00 0.00 N ATOM 51 CA PRO A 4 10.254 4.694 -7.778 1.00 0.00 C ATOM 52 C PRO A 4 9.306 5.870 -7.620 1.00 0.00 C ATOM 53 O PRO A 4 8.401 5.762 -6.808 1.00 0.00 O ATOM 54 CB PRO A 4 11.737 5.010 -8.032 1.00 0.00 C ATOM 55 CG PRO A 4 11.930 4.673 -9.508 1.00 0.00 C ATOM 56 CD PRO A 4 10.955 3.512 -9.711 1.00 0.00 C ATOM 0 HA PRO A 4 10.214 4.223 -6.796 1.00 0.00 H new ATOM 0 HB2 PRO A 4 11.965 6.056 -7.827 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.389 4.411 -7.396 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.693 5.520 -10.152 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.958 4.383 -9.727 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.665 3.421 -10.758 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.408 2.564 -9.422 1.00 0.00 H new ATOM 64 N ASN A 5 9.560 7.026 -8.235 1.00 0.00 N ATOM 65 CA ASN A 5 8.534 8.051 -8.444 1.00 0.00 C ATOM 66 C ASN A 5 7.342 8.066 -7.448 1.00 0.00 C ATOM 67 O ASN A 5 7.488 8.615 -6.361 1.00 0.00 O ATOM 68 CB ASN A 5 8.190 8.186 -9.935 1.00 0.00 C ATOM 69 CG ASN A 5 7.732 6.942 -10.720 1.00 0.00 C ATOM 70 OD1 ASN A 5 6.617 6.920 -11.232 1.00 0.00 O ATOM 71 ND2 ASN A 5 8.527 5.891 -10.928 1.00 0.00 N ATOM 0 H ASN A 5 10.478 7.278 -8.601 1.00 0.00 H new ATOM 0 HA ASN A 5 8.991 8.996 -8.151 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.404 8.936 -10.023 1.00 0.00 H new ATOM 0 HB3 ASN A 5 9.070 8.586 -10.439 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.200 5.109 -11.495 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.462 5.870 -10.520 1.00 0.00 H new ATOM 78 N ASN A 6 6.182 7.464 -7.819 1.00 0.00 N ATOM 79 CA ASN A 6 5.020 7.206 -6.939 1.00 0.00 C ATOM 80 C ASN A 6 4.892 8.258 -5.823 1.00 0.00 C ATOM 81 O ASN A 6 4.767 9.449 -6.109 1.00 0.00 O ATOM 82 CB ASN A 6 4.786 5.713 -6.603 1.00 0.00 C ATOM 83 CG ASN A 6 5.782 4.978 -5.708 1.00 0.00 C ATOM 84 OD1 ASN A 6 5.886 5.239 -4.509 1.00 0.00 O ATOM 85 ND2 ASN A 6 6.440 3.974 -6.252 1.00 0.00 N ATOM 0 H ASN A 6 6.028 7.135 -8.772 1.00 0.00 H new ATOM 0 HA ASN A 6 4.110 7.382 -7.513 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.805 5.634 -6.134 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.733 5.170 -7.547 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.051 3.394 -5.677 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.338 3.777 -7.248 1.00 0.00 H new ATOM 92 N ASN A 7 4.793 7.813 -4.567 1.00 0.00 N ATOM 93 CA ASN A 7 5.019 8.711 -3.456 1.00 0.00 C ATOM 94 C ASN A 7 6.561 8.815 -3.344 1.00 0.00 C ATOM 95 O ASN A 7 7.099 9.901 -3.476 1.00 0.00 O ATOM 96 CB ASN A 7 4.281 8.252 -2.173 1.00 0.00 C ATOM 97 CG ASN A 7 4.972 7.156 -1.362 1.00 0.00 C ATOM 98 OD1 ASN A 7 5.385 7.342 -0.223 1.00 0.00 O ATOM 99 ND2 ASN A 7 5.185 5.983 -1.923 1.00 0.00 N ATOM 0 H ASN A 7 4.562 6.854 -4.308 1.00 0.00 H new ATOM 0 HA ASN A 7 4.596 9.703 -3.610 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.139 9.120 -1.528 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.289 7.898 -2.454 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.683 5.255 -1.410 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.852 5.802 -2.870 1.00 0.00 H new ATOM 106 N THR A 8 7.279 7.706 -3.072 1.00 0.00 N ATOM 107 CA THR A 8 8.712 7.561 -2.701 1.00 0.00 C ATOM 108 C THR A 8 9.333 8.615 -1.758 1.00 0.00 C ATOM 109 O THR A 8 10.522 8.540 -1.446 1.00 0.00 O ATOM 110 CB THR A 8 9.621 7.356 -3.930 1.00 0.00 C ATOM 111 OG1 THR A 8 10.804 6.711 -3.496 1.00 0.00 O ATOM 112 CG2 THR A 8 10.058 8.655 -4.622 1.00 0.00 C ATOM 0 H THR A 8 6.827 6.792 -3.109 1.00 0.00 H new ATOM 0 HA THR A 8 8.673 6.658 -2.092 1.00 0.00 H new ATOM 0 HB THR A 8 9.037 6.780 -4.648 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.606 5.776 -3.280 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.694 8.417 -5.475 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.178 9.198 -4.966 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.613 9.274 -3.917 1.00 0.00 H new ATOM 120 N ARG A 9 8.539 9.579 -1.287 1.00 0.00 N ATOM 121 CA ARG A 9 8.920 10.798 -0.570 1.00 0.00 C ATOM 122 C ARG A 9 9.855 10.604 0.642 1.00 0.00 C ATOM 123 O ARG A 9 10.637 11.499 0.976 1.00 0.00 O ATOM 124 CB ARG A 9 7.625 11.557 -0.233 1.00 0.00 C ATOM 125 CG ARG A 9 6.852 12.120 -1.452 1.00 0.00 C ATOM 126 CD ARG A 9 7.704 12.635 -2.634 1.00 0.00 C ATOM 127 NE ARG A 9 8.543 13.777 -2.222 1.00 0.00 N ATOM 128 CZ ARG A 9 8.287 15.069 -2.309 1.00 0.00 C ATOM 129 NH1 ARG A 9 7.127 15.484 -2.758 1.00 0.00 N ATOM 130 NH2 ARG A 9 9.213 15.925 -1.936 1.00 0.00 N ATOM 0 H ARG A 9 7.528 9.522 -1.408 1.00 0.00 H new ATOM 0 HA ARG A 9 9.554 11.392 -1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.964 10.888 0.318 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.871 12.383 0.434 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.189 11.340 -1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.219 12.938 -1.106 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.337 11.830 -3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.051 12.935 -3.454 1.00 0.00 H new ATOM 0 HE ARG A 9 9.446 13.534 -1.813 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.418 14.808 -3.042 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.933 16.483 -2.824 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.110 15.586 -1.587 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.035 16.927 -1.996 1.00 0.00 H new ATOM 144 N LYS A 10 9.813 9.423 1.269 1.00 0.00 N ATOM 145 CA LYS A 10 10.789 8.969 2.263 1.00 0.00 C ATOM 146 C LYS A 10 12.178 8.792 1.596 1.00 0.00 C ATOM 147 O LYS A 10 12.632 7.686 1.313 1.00 0.00 O ATOM 148 CB LYS A 10 10.267 7.715 2.989 1.00 0.00 C ATOM 149 CG LYS A 10 9.812 6.561 2.072 1.00 0.00 C ATOM 150 CD LYS A 10 8.276 6.453 2.080 1.00 0.00 C ATOM 151 CE LYS A 10 7.794 5.301 1.192 1.00 0.00 C ATOM 152 NZ LYS A 10 6.322 5.177 1.253 1.00 0.00 N ATOM 0 H LYS A 10 9.078 8.738 1.093 1.00 0.00 H new ATOM 0 HA LYS A 10 10.922 9.723 3.039 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.052 7.345 3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.429 8.005 3.623 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.167 6.732 1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.252 5.623 2.410 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.925 6.299 3.101 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.842 7.390 1.731 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.107 5.473 0.162 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.257 4.368 1.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.013 4.402 0.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.031 4.974 2.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.885 6.067 0.939 1.00 0.00 H new ATOM 166 N SER A 11 12.801 9.942 1.321 1.00 0.00 N ATOM 167 CA SER A 11 14.031 10.205 0.547 1.00 0.00 C ATOM 168 C SER A 11 14.325 11.696 0.264 1.00 0.00 C ATOM 169 O SER A 11 15.423 12.036 -0.172 1.00 0.00 O ATOM 170 CB SER A 11 14.023 9.436 -0.788 1.00 0.00 C ATOM 171 OG SER A 11 12.927 9.841 -1.593 1.00 0.00 O ATOM 0 H SER A 11 12.414 10.817 1.675 1.00 0.00 H new ATOM 0 HA SER A 11 14.831 9.850 1.196 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.957 9.613 -1.321 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.963 8.365 -0.596 1.00 0.00 H new ATOM 0 HG SER A 11 12.130 9.329 -1.342 1.00 0.00 H new ATOM 177 N ILE A 12 13.395 12.590 0.610 1.00 0.00 N ATOM 178 CA ILE A 12 13.492 14.054 0.649 1.00 0.00 C ATOM 179 C ILE A 12 14.852 14.683 1.008 1.00 0.00 C ATOM 180 O ILE A 12 15.260 15.686 0.428 1.00 0.00 O ATOM 181 CB ILE A 12 12.330 14.568 1.526 1.00 0.00 C ATOM 182 CG1 ILE A 12 11.082 14.762 0.646 1.00 0.00 C ATOM 183 CG2 ILE A 12 12.657 15.816 2.357 1.00 0.00 C ATOM 184 CD1 ILE A 12 9.781 14.926 1.444 1.00 0.00 C ATOM 0 H ILE A 12 12.467 12.279 0.897 1.00 0.00 H new ATOM 0 HA ILE A 12 13.407 14.395 -0.383 1.00 0.00 H new ATOM 0 HB ILE A 12 12.135 13.805 2.279 1.00 0.00 H new ATOM 0 HG12 ILE A 12 11.225 15.641 0.018 1.00 0.00 H new ATOM 0 HG13 ILE A 12 10.983 13.906 -0.021 1.00 0.00 H new ATOM 0 HG21 ILE A 12 11.783 16.104 2.940 1.00 0.00 H new ATOM 0 HG22 ILE A 12 13.486 15.598 3.030 1.00 0.00 H new ATOM 0 HG23 ILE A 12 12.935 16.634 1.692 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.946 15.058 0.756 1.00 0.00 H new ATOM 0 HD12 ILE A 12 9.613 14.037 2.052 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.859 15.799 2.091 1.00 0.00 H new ATOM 196 N HIS A 13 15.499 14.121 2.020 1.00 0.00 N ATOM 197 CA HIS A 13 16.668 14.619 2.712 1.00 0.00 C ATOM 198 C HIS A 13 17.970 14.563 1.899 1.00 0.00 C ATOM 199 O HIS A 13 18.253 15.411 1.055 1.00 0.00 O ATOM 200 CB HIS A 13 16.694 13.890 4.070 1.00 0.00 C ATOM 201 CG HIS A 13 16.618 12.373 4.096 1.00 0.00 C ATOM 202 ND1 HIS A 13 16.517 11.668 5.287 1.00 0.00 N ATOM 203 CD2 HIS A 13 16.586 11.411 3.113 1.00 0.00 C ATOM 204 CE1 HIS A 13 16.424 10.364 4.979 1.00 0.00 C ATOM 205 NE2 HIS A 13 16.468 10.144 3.665 1.00 0.00 N ATOM 0 H HIS A 13 15.189 13.230 2.406 1.00 0.00 H new ATOM 0 HA HIS A 13 16.597 15.695 2.872 1.00 0.00 H new ATOM 0 HB2 HIS A 13 17.611 14.182 4.582 1.00 0.00 H new ATOM 0 HB3 HIS A 13 15.863 14.271 4.663 1.00 0.00 H new ATOM 0 HD2 HIS A 13 16.645 11.615 2.054 1.00 0.00 H new ATOM 0 HE1 HIS A 13 16.325 9.580 5.715 1.00 0.00 H new ATOM 0 HE2 HIS A 13 16.425 9.249 3.177 1.00 0.00 H new ATOM 214 N ILE A 14 18.792 13.559 2.174 1.00 0.00 N ATOM 215 CA ILE A 14 20.174 13.432 1.687 1.00 0.00 C ATOM 216 C ILE A 14 20.229 12.908 0.225 1.00 0.00 C ATOM 217 O ILE A 14 21.044 12.063 -0.135 1.00 0.00 O ATOM 218 CB ILE A 14 20.949 12.599 2.736 1.00 0.00 C ATOM 219 CG1 ILE A 14 20.929 13.278 4.129 1.00 0.00 C ATOM 220 CG2 ILE A 14 22.418 12.344 2.351 1.00 0.00 C ATOM 221 CD1 ILE A 14 21.073 12.256 5.263 1.00 0.00 C ATOM 0 H ILE A 14 18.511 12.776 2.765 1.00 0.00 H new ATOM 0 HA ILE A 14 20.669 14.400 1.603 1.00 0.00 H new ATOM 0 HB ILE A 14 20.429 11.642 2.770 1.00 0.00 H new ATOM 0 HG12 ILE A 14 21.738 14.005 4.190 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.996 13.828 4.252 1.00 0.00 H new ATOM 0 HG21 ILE A 14 22.901 11.755 3.130 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.458 11.800 1.407 1.00 0.00 H new ATOM 0 HG23 ILE A 14 22.936 13.297 2.242 1.00 0.00 H new ATOM 0 HD11 ILE A 14 21.054 12.772 6.223 1.00 0.00 H new ATOM 0 HD12 ILE A 14 20.249 11.544 5.218 1.00 0.00 H new ATOM 0 HD13 ILE A 14 22.018 11.724 5.156 1.00 0.00 H new ATOM 233 N GLY A 15 19.362 13.444 -0.647 1.00 0.00 N ATOM 234 CA GLY A 15 19.063 12.998 -2.017 1.00 0.00 C ATOM 235 C GLY A 15 20.193 12.295 -2.796 1.00 0.00 C ATOM 236 O GLY A 15 20.048 11.115 -3.123 1.00 0.00 O ATOM 0 H GLY A 15 18.809 14.263 -0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.212 12.319 -1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.747 13.868 -2.593 1.00 0.00 H new ATOM 240 N PRO A 16 21.310 12.987 -3.104 1.00 0.00 N ATOM 241 CA PRO A 16 22.458 12.402 -3.807 1.00 0.00 C ATOM 242 C PRO A 16 23.129 11.246 -3.054 1.00 0.00 C ATOM 243 O PRO A 16 23.521 10.235 -3.637 1.00 0.00 O ATOM 244 CB PRO A 16 23.431 13.566 -4.044 1.00 0.00 C ATOM 245 CG PRO A 16 23.076 14.567 -2.944 1.00 0.00 C ATOM 246 CD PRO A 16 21.565 14.390 -2.800 1.00 0.00 C ATOM 0 HA PRO A 16 22.128 11.942 -4.738 1.00 0.00 H new ATOM 0 HB2 PRO A 16 24.469 13.241 -3.970 1.00 0.00 H new ATOM 0 HB3 PRO A 16 23.303 13.999 -5.036 1.00 0.00 H new ATOM 0 HG2 PRO A 16 23.599 14.348 -2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 16 23.339 15.587 -3.225 1.00 0.00 H new ATOM 0 HD2 PRO A 16 21.234 14.640 -1.792 1.00 0.00 H new ATOM 0 HD3 PRO A 16 21.026 15.045 -3.484 1.00 0.00 H new ATOM 254 N GLY A 17 23.225 11.378 -1.735 1.00 0.00 N ATOM 255 CA GLY A 17 23.775 10.383 -0.822 1.00 0.00 C ATOM 256 C GLY A 17 22.774 9.252 -0.569 1.00 0.00 C ATOM 257 O GLY A 17 22.382 8.985 0.565 1.00 0.00 O ATOM 0 H GLY A 17 22.907 12.219 -1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 17 24.695 9.972 -1.239 1.00 0.00 H new ATOM 0 HA3 GLY A 17 24.038 10.858 0.123 1.00 0.00 H new ATOM 261 N ARG A 18 22.371 8.570 -1.647 1.00 0.00 N ATOM 262 CA ARG A 18 21.397 7.473 -1.650 1.00 0.00 C ATOM 263 C ARG A 18 21.623 6.424 -0.533 1.00 0.00 C ATOM 264 O ARG A 18 20.682 5.998 0.132 1.00 0.00 O ATOM 265 CB ARG A 18 21.327 6.844 -3.055 1.00 0.00 C ATOM 266 CG ARG A 18 22.633 6.162 -3.506 1.00 0.00 C ATOM 267 CD ARG A 18 22.521 5.624 -4.937 1.00 0.00 C ATOM 268 NE ARG A 18 21.545 4.521 -5.012 1.00 0.00 N ATOM 269 CZ ARG A 18 21.111 3.878 -6.080 1.00 0.00 C ATOM 270 NH1 ARG A 18 21.571 4.194 -7.267 1.00 0.00 N ATOM 271 NH2 ARG A 18 20.218 2.924 -5.926 1.00 0.00 N ATOM 0 H ARG A 18 22.729 8.776 -2.579 1.00 0.00 H new ATOM 0 HA ARG A 18 20.424 7.903 -1.410 1.00 0.00 H new ATOM 0 HB2 ARG A 18 20.522 6.110 -3.073 1.00 0.00 H new ATOM 0 HB3 ARG A 18 21.067 7.619 -3.776 1.00 0.00 H new ATOM 0 HG2 ARG A 18 23.456 6.875 -3.448 1.00 0.00 H new ATOM 0 HG3 ARG A 18 22.871 5.344 -2.826 1.00 0.00 H new ATOM 0 HD2 ARG A 18 22.219 6.428 -5.609 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.497 5.275 -5.275 1.00 0.00 H new ATOM 0 HE ARG A 18 21.154 4.215 -4.121 1.00 0.00 H new ATOM 0 HH11 ARG A 18 22.264 4.936 -7.364 1.00 0.00 H new ATOM 0 HH12 ARG A 18 21.236 3.697 -8.093 1.00 0.00 H new ATOM 0 HH21 ARG A 18 19.874 2.693 -4.994 1.00 0.00 H new ATOM 0 HH22 ARG A 18 19.870 2.415 -6.739 1.00 0.00 H new ATOM 285 N ALA A 19 22.883 6.040 -0.284 1.00 0.00 N ATOM 286 CA ALA A 19 23.278 5.089 0.768 1.00 0.00 C ATOM 287 C ALA A 19 23.239 5.659 2.208 1.00 0.00 C ATOM 288 O ALA A 19 23.420 4.921 3.174 1.00 0.00 O ATOM 289 CB ALA A 19 24.672 4.547 0.425 1.00 0.00 C ATOM 0 H ALA A 19 23.676 6.390 -0.821 1.00 0.00 H new ATOM 0 HA ALA A 19 22.535 4.291 0.778 1.00 0.00 H new ATOM 0 HB1 ALA A 19 24.986 3.839 1.192 1.00 0.00 H new ATOM 0 HB2 ALA A 19 24.639 4.044 -0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 19 25.382 5.372 0.380 1.00 0.00 H new ATOM 295 N PHE A 20 22.970 6.960 2.356 1.00 0.00 N ATOM 296 CA PHE A 20 22.811 7.706 3.608 1.00 0.00 C ATOM 297 C PHE A 20 21.322 7.979 3.925 1.00 0.00 C ATOM 298 O PHE A 20 21.012 8.612 4.931 1.00 0.00 O ATOM 299 CB PHE A 20 23.604 9.030 3.524 1.00 0.00 C ATOM 300 CG PHE A 20 25.012 8.991 2.935 1.00 0.00 C ATOM 301 CD1 PHE A 20 25.820 7.837 3.058 1.00 0.00 C ATOM 302 CD2 PHE A 20 25.533 10.137 2.293 1.00 0.00 C ATOM 303 CE1 PHE A 20 27.090 7.792 2.444 1.00 0.00 C ATOM 304 CE2 PHE A 20 26.802 10.095 1.679 1.00 0.00 C ATOM 305 CZ PHE A 20 27.573 8.916 1.742 1.00 0.00 C ATOM 0 H PHE A 20 22.849 7.564 1.543 1.00 0.00 H new ATOM 0 HA PHE A 20 23.206 7.099 4.423 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.016 9.734 2.935 1.00 0.00 H new ATOM 0 HB3 PHE A 20 23.676 9.440 4.531 1.00 0.00 H new ATOM 0 HD1 PHE A 20 25.464 6.988 3.623 1.00 0.00 H new ATOM 0 HD2 PHE A 20 24.956 11.050 2.272 1.00 0.00 H new ATOM 0 HE1 PHE A 20 27.692 6.898 2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 20 27.182 10.964 1.162 1.00 0.00 H new ATOM 0 HZ PHE A 20 28.535 8.874 1.252 1.00 0.00 H new ATOM 315 N TYR A 21 20.392 7.464 3.103 1.00 0.00 N ATOM 316 CA TYR A 21 18.934 7.538 3.294 1.00 0.00 C ATOM 317 C TYR A 21 18.400 6.882 4.556 1.00 0.00 C ATOM 318 O TYR A 21 17.212 7.006 4.849 1.00 0.00 O ATOM 319 CB TYR A 21 18.265 6.802 2.129 1.00 0.00 C ATOM 320 CG TYR A 21 18.086 7.621 0.893 1.00 0.00 C ATOM 321 CD1 TYR A 21 18.849 8.795 0.670 1.00 0.00 C ATOM 322 CD2 TYR A 21 17.113 7.230 -0.056 1.00 0.00 C ATOM 323 CE1 TYR A 21 18.662 9.543 -0.502 1.00 0.00 C ATOM 324 CE2 TYR A 21 16.976 7.949 -1.256 1.00 0.00 C ATOM 325 CZ TYR A 21 17.769 9.086 -1.479 1.00 0.00 C ATOM 326 OH TYR A 21 17.697 9.717 -2.680 1.00 0.00 O ATOM 0 H TYR A 21 20.647 6.964 2.251 1.00 0.00 H new ATOM 0 HA TYR A 21 18.710 8.603 3.360 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.860 5.923 1.883 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.289 6.444 2.456 1.00 0.00 H new ATOM 0 HD1 TYR A 21 19.575 9.114 1.403 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.476 6.380 0.141 1.00 0.00 H new ATOM 0 HE1 TYR A 21 19.203 10.466 -0.650 1.00 0.00 H new ATOM 0 HE2 TYR A 21 16.264 7.629 -2.003 1.00 0.00 H new ATOM 0 HH TYR A 21 18.540 10.185 -2.855 1.00 0.00 H new ATOM 336 N THR A 22 19.265 6.195 5.294 1.00 0.00 N ATOM 337 CA THR A 22 18.909 5.459 6.495 1.00 0.00 C ATOM 338 C THR A 22 18.238 4.130 6.123 1.00 0.00 C ATOM 339 O THR A 22 17.212 4.088 5.448 1.00 0.00 O ATOM 340 CB THR A 22 18.138 6.340 7.504 1.00 0.00 C ATOM 341 OG1 THR A 22 16.744 6.242 7.357 1.00 0.00 O ATOM 342 CG2 THR A 22 18.523 7.838 7.447 1.00 0.00 C ATOM 0 H THR A 22 20.257 6.135 5.065 1.00 0.00 H new ATOM 0 HA THR A 22 19.812 5.184 7.039 1.00 0.00 H new ATOM 0 HB THR A 22 18.436 5.940 8.473 1.00 0.00 H new ATOM 0 HG1 THR A 22 16.471 6.686 6.527 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.941 8.392 8.183 1.00 0.00 H new ATOM 0 HG22 THR A 22 19.585 7.949 7.666 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.315 8.229 6.451 1.00 0.00 H new ATOM 350 N THR A 23 18.811 3.027 6.609 1.00 0.00 N ATOM 351 CA THR A 23 18.519 1.641 6.202 1.00 0.00 C ATOM 352 C THR A 23 17.025 1.338 6.233 1.00 0.00 C ATOM 353 O THR A 23 16.422 1.080 5.193 1.00 0.00 O ATOM 354 CB THR A 23 19.264 0.647 7.104 1.00 0.00 C ATOM 355 OG1 THR A 23 19.119 1.004 8.466 1.00 0.00 O ATOM 356 CG2 THR A 23 20.745 0.617 6.710 1.00 0.00 C ATOM 0 H THR A 23 19.528 3.073 7.333 1.00 0.00 H new ATOM 0 HA THR A 23 18.864 1.531 5.174 1.00 0.00 H new ATOM 0 HB THR A 23 18.837 -0.347 6.971 1.00 0.00 H new ATOM 0 HG1 THR A 23 19.599 0.359 9.026 1.00 0.00 H new ATOM 0 HG21 THR A 23 21.277 -0.088 7.349 1.00 0.00 H new ATOM 0 HG22 THR A 23 20.838 0.306 5.669 1.00 0.00 H new ATOM 0 HG23 THR A 23 21.174 1.612 6.831 1.00 0.00 H new ATOM 364 N GLY A 24 16.422 1.441 7.415 1.00 0.00 N ATOM 365 CA GLY A 24 14.967 1.431 7.598 1.00 0.00 C ATOM 366 C GLY A 24 14.177 2.139 6.468 1.00 0.00 C ATOM 367 O GLY A 24 13.165 1.611 6.007 1.00 0.00 O ATOM 0 H GLY A 24 16.937 1.536 8.290 1.00 0.00 H new ATOM 0 HA2 GLY A 24 14.629 0.397 7.669 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.729 1.911 8.547 1.00 0.00 H new ATOM 371 N GLU A 25 14.655 3.294 5.968 1.00 0.00 N ATOM 372 CA GLU A 25 13.988 4.027 4.882 1.00 0.00 C ATOM 373 C GLU A 25 14.165 3.347 3.522 1.00 0.00 C ATOM 374 O GLU A 25 13.197 2.996 2.851 1.00 0.00 O ATOM 375 CB GLU A 25 14.563 5.443 4.787 1.00 0.00 C ATOM 376 CG GLU A 25 13.538 6.426 4.208 1.00 0.00 C ATOM 377 CD GLU A 25 14.141 7.796 3.918 1.00 0.00 C ATOM 378 OE1 GLU A 25 13.709 8.792 4.488 1.00 0.00 O ATOM 379 OE2 GLU A 25 15.133 7.833 2.999 1.00 0.00 O ATOM 0 H GLU A 25 15.508 3.740 6.304 1.00 0.00 H new ATOM 0 HA GLU A 25 12.925 4.047 5.120 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.872 5.779 5.777 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.455 5.434 4.160 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.123 6.013 3.288 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.711 6.538 4.909 1.00 0.00 H new ATOM 387 N ILE A 26 15.429 3.186 3.116 1.00 0.00 N ATOM 388 CA ILE A 26 15.843 2.614 1.835 1.00 0.00 C ATOM 389 C ILE A 26 15.218 1.222 1.637 1.00 0.00 C ATOM 390 O ILE A 26 14.611 0.939 0.610 1.00 0.00 O ATOM 391 CB ILE A 26 17.395 2.589 1.683 1.00 0.00 C ATOM 392 CG1 ILE A 26 18.189 3.128 2.883 1.00 0.00 C ATOM 393 CG2 ILE A 26 17.797 3.398 0.453 1.00 0.00 C ATOM 394 CD1 ILE A 26 19.717 3.023 2.798 1.00 0.00 C ATOM 0 H ILE A 26 16.221 3.462 3.696 1.00 0.00 H new ATOM 0 HA ILE A 26 15.469 3.261 1.041 1.00 0.00 H new ATOM 0 HB ILE A 26 17.648 1.532 1.598 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.927 4.177 3.022 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.860 2.596 3.776 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.882 3.382 0.345 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.338 2.963 -0.435 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.459 4.428 0.569 1.00 0.00 H new ATOM 0 HD11 ILE A 26 20.161 3.436 3.704 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.005 1.976 2.698 1.00 0.00 H new ATOM 0 HD13 ILE A 26 20.072 3.582 1.932 1.00 0.00 H new ATOM 406 N ILE A 27 15.301 0.385 2.673 1.00 0.00 N ATOM 407 CA ILE A 27 14.674 -0.934 2.774 1.00 0.00 C ATOM 408 C ILE A 27 13.140 -0.797 2.799 1.00 0.00 C ATOM 409 O ILE A 27 12.461 -1.515 2.068 1.00 0.00 O ATOM 410 CB ILE A 27 15.257 -1.710 3.974 1.00 0.00 C ATOM 411 CG1 ILE A 27 16.685 -2.241 3.695 1.00 0.00 C ATOM 412 CG2 ILE A 27 14.385 -2.911 4.382 1.00 0.00 C ATOM 413 CD1 ILE A 27 17.683 -1.236 3.098 1.00 0.00 C ATOM 0 H ILE A 27 15.836 0.622 3.509 1.00 0.00 H new ATOM 0 HA ILE A 27 14.906 -1.528 1.890 1.00 0.00 H new ATOM 0 HB ILE A 27 15.283 -0.983 4.786 1.00 0.00 H new ATOM 0 HG12 ILE A 27 17.098 -2.618 4.631 1.00 0.00 H new ATOM 0 HG13 ILE A 27 16.607 -3.090 3.016 1.00 0.00 H new ATOM 0 HG21 ILE A 27 14.842 -3.421 5.230 1.00 0.00 H new ATOM 0 HG22 ILE A 27 13.391 -2.561 4.661 1.00 0.00 H new ATOM 0 HG23 ILE A 27 14.304 -3.603 3.544 1.00 0.00 H new ATOM 0 HD11 ILE A 27 18.646 -1.725 2.948 1.00 0.00 H new ATOM 0 HD12 ILE A 27 17.307 -0.874 2.141 1.00 0.00 H new ATOM 0 HD13 ILE A 27 17.805 -0.395 3.781 1.00 0.00 H new ATOM 425 N GLY A 28 12.579 0.145 3.578 1.00 0.00 N ATOM 426 CA GLY A 28 11.159 0.516 3.506 1.00 0.00 C ATOM 427 C GLY A 28 10.674 0.767 2.063 1.00 0.00 C ATOM 428 O GLY A 28 9.645 0.246 1.635 1.00 0.00 O ATOM 0 H GLY A 28 13.102 0.671 4.278 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.559 -0.277 3.952 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.993 1.414 4.101 1.00 0.00 H new ATOM 432 N ASP A 29 11.442 1.536 1.285 1.00 0.00 N ATOM 433 CA ASP A 29 11.206 1.797 -0.131 1.00 0.00 C ATOM 434 C ASP A 29 11.365 0.549 -1.009 1.00 0.00 C ATOM 435 O ASP A 29 10.483 0.210 -1.798 1.00 0.00 O ATOM 436 CB ASP A 29 12.091 2.972 -0.599 1.00 0.00 C ATOM 437 CG ASP A 29 11.317 4.039 -1.375 1.00 0.00 C ATOM 438 OD1 ASP A 29 10.408 4.657 -0.828 1.00 0.00 O ATOM 439 OD2 ASP A 29 11.695 4.253 -2.658 1.00 0.00 O ATOM 0 H ASP A 29 12.273 2.009 1.640 1.00 0.00 H new ATOM 0 HA ASP A 29 10.161 2.085 -0.249 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.560 3.433 0.270 1.00 0.00 H new ATOM 0 HB3 ASP A 29 12.894 2.586 -1.227 1.00 0.00 H new ATOM 445 N ILE A 30 12.484 -0.158 -0.850 1.00 0.00 N ATOM 446 CA ILE A 30 12.732 -1.418 -1.550 1.00 0.00 C ATOM 447 C ILE A 30 11.595 -2.444 -1.339 1.00 0.00 C ATOM 448 O ILE A 30 11.105 -3.021 -2.308 1.00 0.00 O ATOM 449 CB ILE A 30 14.123 -1.942 -1.147 1.00 0.00 C ATOM 450 CG1 ILE A 30 15.267 -1.097 -1.755 1.00 0.00 C ATOM 451 CG2 ILE A 30 14.337 -3.434 -1.450 1.00 0.00 C ATOM 452 CD1 ILE A 30 15.477 -1.284 -3.262 1.00 0.00 C ATOM 0 H ILE A 30 13.244 0.127 -0.232 1.00 0.00 H new ATOM 0 HA ILE A 30 12.734 -1.243 -2.626 1.00 0.00 H new ATOM 0 HB ILE A 30 14.154 -1.835 -0.063 1.00 0.00 H new ATOM 0 HG12 ILE A 30 15.065 -0.044 -1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 30 16.195 -1.345 -1.240 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.339 -3.729 -1.138 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.600 -4.025 -0.907 1.00 0.00 H new ATOM 0 HG23 ILE A 30 14.224 -3.608 -2.520 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.299 -0.651 -3.596 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.714 -2.327 -3.470 1.00 0.00 H new ATOM 0 HD13 ILE A 30 14.567 -1.006 -3.793 1.00 0.00 H new ATOM 464 N ARG A 31 11.131 -2.655 -0.097 1.00 0.00 N ATOM 465 CA ARG A 31 10.016 -3.553 0.196 1.00 0.00 C ATOM 466 C ARG A 31 8.670 -3.001 -0.319 1.00 0.00 C ATOM 467 O ARG A 31 7.879 -3.765 -0.872 1.00 0.00 O ATOM 468 CB ARG A 31 10.053 -4.004 1.664 1.00 0.00 C ATOM 469 CG ARG A 31 9.542 -2.981 2.690 1.00 0.00 C ATOM 470 CD ARG A 31 10.249 -3.129 4.044 1.00 0.00 C ATOM 471 NE ARG A 31 10.375 -4.542 4.433 1.00 0.00 N ATOM 472 CZ ARG A 31 9.497 -5.326 5.030 1.00 0.00 C ATOM 473 NH1 ARG A 31 8.335 -4.845 5.400 1.00 0.00 N ATOM 474 NH2 ARG A 31 9.806 -6.589 5.229 1.00 0.00 N ATOM 0 H ARG A 31 11.523 -2.204 0.730 1.00 0.00 H new ATOM 0 HA ARG A 31 10.131 -4.474 -0.376 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.461 -4.914 1.760 1.00 0.00 H new ATOM 0 HB3 ARG A 31 11.080 -4.264 1.919 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.699 -1.973 2.307 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.468 -3.107 2.825 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.239 -2.675 3.991 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.691 -2.588 4.808 1.00 0.00 H new ATOM 0 HE ARG A 31 11.269 -4.979 4.209 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.110 -3.865 5.226 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.656 -5.450 5.861 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.711 -6.947 4.924 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.141 -7.211 5.689 1.00 0.00 H new ATOM 488 N GLN A 32 8.424 -1.679 -0.216 1.00 0.00 N ATOM 489 CA GLN A 32 7.313 -1.014 -0.911 1.00 0.00 C ATOM 490 C GLN A 32 7.281 -1.434 -2.398 1.00 0.00 C ATOM 491 O GLN A 32 6.275 -1.933 -2.901 1.00 0.00 O ATOM 492 CB GLN A 32 7.405 0.513 -0.752 1.00 0.00 C ATOM 493 CG GLN A 32 6.047 1.162 -1.071 1.00 0.00 C ATOM 494 CD GLN A 32 6.196 2.566 -1.637 1.00 0.00 C ATOM 495 OE1 GLN A 32 6.108 3.560 -0.921 1.00 0.00 O ATOM 496 NE2 GLN A 32 6.427 2.682 -2.930 1.00 0.00 N ATOM 0 H GLN A 32 8.990 -1.048 0.351 1.00 0.00 H new ATOM 0 HA GLN A 32 6.375 -1.331 -0.456 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.706 0.763 0.265 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.172 0.910 -1.418 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.509 0.540 -1.786 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.443 1.201 -0.164 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.498 1.848 -3.512 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.535 3.606 -3.348 1.00 0.00 H new ATOM 505 N ALA A 33 8.430 -1.347 -3.078 1.00 0.00 N ATOM 506 CA ALA A 33 8.560 -1.564 -4.521 1.00 0.00 C ATOM 507 C ALA A 33 8.451 -3.022 -5.021 1.00 0.00 C ATOM 508 O ALA A 33 8.641 -3.275 -6.213 1.00 0.00 O ATOM 509 CB ALA A 33 9.869 -0.923 -4.969 1.00 0.00 C ATOM 0 H ALA A 33 9.316 -1.118 -2.628 1.00 0.00 H new ATOM 0 HA ALA A 33 7.688 -1.096 -4.979 1.00 0.00 H new ATOM 0 HB1 ALA A 33 9.996 -1.067 -6.042 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.847 0.144 -4.746 1.00 0.00 H new ATOM 0 HB3 ALA A 33 10.701 -1.387 -4.439 1.00 0.00 H new ATOM 515 N HIS A 34 8.063 -3.953 -4.141 1.00 0.00 N ATOM 516 CA HIS A 34 7.866 -5.380 -4.393 1.00 0.00 C ATOM 517 C HIS A 34 6.382 -5.806 -4.442 1.00 0.00 C ATOM 518 O HIS A 34 6.069 -6.962 -4.717 1.00 0.00 O ATOM 519 CB HIS A 34 8.698 -6.202 -3.394 1.00 0.00 C ATOM 520 CG HIS A 34 10.189 -5.979 -3.515 1.00 0.00 C ATOM 521 ND1 HIS A 34 11.060 -6.191 -2.458 1.00 0.00 N ATOM 522 CD2 HIS A 34 10.989 -5.576 -4.561 1.00 0.00 C ATOM 523 CE1 HIS A 34 12.298 -5.911 -2.896 1.00 0.00 C ATOM 524 NE2 HIS A 34 12.326 -5.547 -4.177 1.00 0.00 N ATOM 0 H HIS A 34 7.866 -3.710 -3.170 1.00 0.00 H new ATOM 0 HA HIS A 34 8.229 -5.591 -5.399 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.383 -5.952 -2.381 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.485 -7.261 -3.542 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.628 -5.318 -5.545 1.00 0.00 H new ATOM 0 HE1 HIS A 34 13.179 -5.974 -2.275 1.00 0.00 H new ATOM 0 HE2 HIS A 34 13.138 -5.304 -4.744 1.00 0.00 H new ATOM 533 N CYS A 35 5.471 -4.847 -4.237 1.00 0.00 N ATOM 534 CA CYS A 35 4.023 -4.910 -4.436 1.00 0.00 C ATOM 535 C CYS A 35 3.573 -5.791 -5.627 1.00 0.00 C ATOM 536 O CYS A 35 2.673 -6.612 -5.489 1.00 0.00 O ATOM 537 CB CYS A 35 3.611 -3.449 -4.642 1.00 0.00 C ATOM 538 SG CYS A 35 1.888 -3.101 -5.069 1.00 0.00 S ATOM 539 OXT CYS A 35 4.189 -5.594 -6.819 1.00 0.00 O ATOM 0 H CYS A 35 5.756 -3.928 -3.898 1.00 0.00 H new ATOM 0 HA CYS A 35 3.544 -5.387 -3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.844 -2.905 -3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.240 -3.033 -5.429 1.00 0.00 H new TER 544 CYS A 35