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= -2.2! C(o=-1!,f=-2.4!) USER MOD Set 1.2: A 22 THR OG1 : rot -60:sc= 1.19 USER MOD Set 2.1: A 11 SER OG : rot -41:sc= 2.08 USER MOD Set 2.2: A 21 TYR OH : rot -40:sc= 1.22 USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= 0.942 USER MOD Set 3.2: A 10 LYS NZ :NH3+ 175:sc= 2.99 (180deg=1.79) USER MOD Single : A 1 CYS N :NH3+ -133:sc= 1.1 (180deg=-0.067) USER MOD Single : A 2 THR OG1 : rot 23:sc= 0.712 USER MOD Single : A 5 ASN : amide:sc= -0.722 K(o=-0.72,f=-9.6!) USER MOD Single : A 6 ASN : amide:sc= 0.177 K(o=0.18,f=-3.4!) USER MOD Single : A 7 ASN : amide:sc= -0.962 X(o=-0.96,f=-1.2) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0136 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 34 HIS : no HE2:sc= -0.701! C(o=-0.7!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.091 -6.580 -4.506 1.00 0.00 N ATOM 2 CA CYS A 1 5.147 -5.312 -3.791 1.00 0.00 C ATOM 3 C CYS A 1 3.793 -4.856 -3.204 1.00 0.00 C ATOM 4 O CYS A 1 2.717 -5.365 -3.517 1.00 0.00 O ATOM 5 CB CYS A 1 5.777 -4.204 -4.658 1.00 0.00 C ATOM 6 SG CYS A 1 5.120 -3.788 -6.310 1.00 0.00 S ATOM 0 H1 CYS A 1 5.878 -7.187 -4.199 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.188 -7.054 -4.302 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.167 -6.406 -5.528 1.00 0.00 H new ATOM 0 HA CYS A 1 5.793 -5.495 -2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.751 -3.288 -4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.826 -4.467 -4.792 1.00 0.00 H new ATOM 12 N THR A 2 3.883 -3.842 -2.336 1.00 0.00 N ATOM 13 CA THR A 2 2.744 -3.078 -1.795 1.00 0.00 C ATOM 14 C THR A 2 2.322 -1.949 -2.753 1.00 0.00 C ATOM 15 O THR A 2 2.473 -2.043 -3.970 1.00 0.00 O ATOM 16 CB THR A 2 3.105 -2.555 -0.380 1.00 0.00 C ATOM 17 OG1 THR A 2 1.972 -1.987 0.248 1.00 0.00 O ATOM 18 CG2 THR A 2 4.225 -1.498 -0.347 1.00 0.00 C ATOM 0 H THR A 2 4.780 -3.516 -1.976 1.00 0.00 H new ATOM 0 HA THR A 2 1.877 -3.733 -1.704 1.00 0.00 H new ATOM 0 HB THR A 2 3.466 -3.439 0.146 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.157 -2.354 -0.154 1.00 0.00 H new ATOM 0 HG21 THR A 2 4.407 -1.193 0.683 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.137 -1.921 -0.767 1.00 0.00 H new ATOM 0 HG23 THR A 2 3.924 -0.631 -0.934 1.00 0.00 H new ATOM 26 N ARG A 3 1.818 -0.855 -2.188 1.00 0.00 N ATOM 27 CA ARG A 3 1.578 0.424 -2.826 1.00 0.00 C ATOM 28 C ARG A 3 2.764 1.332 -2.412 1.00 0.00 C ATOM 29 O ARG A 3 2.687 1.986 -1.370 1.00 0.00 O ATOM 30 CB ARG A 3 0.183 0.890 -2.361 1.00 0.00 C ATOM 31 CG ARG A 3 -0.348 2.144 -3.070 1.00 0.00 C ATOM 32 CD ARG A 3 0.292 3.417 -2.511 1.00 0.00 C ATOM 33 NE ARG A 3 -0.267 4.639 -3.125 1.00 0.00 N ATOM 34 CZ ARG A 3 -0.721 5.718 -2.521 1.00 0.00 C ATOM 35 NH1 ARG A 3 -1.050 5.704 -1.257 1.00 0.00 N ATOM 36 NH2 ARG A 3 -0.805 6.850 -3.178 1.00 0.00 N ATOM 0 H ARG A 3 1.550 -0.845 -1.204 1.00 0.00 H new ATOM 0 HA ARG A 3 1.549 0.418 -3.916 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.526 0.076 -2.514 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.219 1.084 -1.289 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.145 2.073 -4.139 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.430 2.198 -2.954 1.00 0.00 H new ATOM 0 HD2 ARG A 3 0.142 3.453 -1.432 1.00 0.00 H new ATOM 0 HD3 ARG A 3 1.368 3.386 -2.682 1.00 0.00 H new ATOM 0 HE ARG A 3 -0.306 4.648 -4.144 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -0.958 4.845 -0.715 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -1.399 6.553 -0.811 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.519 6.894 -4.156 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -1.156 7.686 -2.711 1.00 0.00 H new ATOM 50 N PRO A 4 3.897 1.325 -3.155 1.00 0.00 N ATOM 51 CA PRO A 4 5.066 2.155 -2.857 1.00 0.00 C ATOM 52 C PRO A 4 4.758 3.621 -3.204 1.00 0.00 C ATOM 53 O PRO A 4 4.129 4.297 -2.402 1.00 0.00 O ATOM 54 CB PRO A 4 6.223 1.529 -3.652 1.00 0.00 C ATOM 55 CG PRO A 4 5.513 0.920 -4.861 1.00 0.00 C ATOM 56 CD PRO A 4 4.204 0.421 -4.257 1.00 0.00 C ATOM 0 HA PRO A 4 5.340 2.178 -1.802 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.960 2.275 -3.949 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.751 0.774 -3.070 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.343 1.657 -5.646 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.090 0.109 -5.305 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.406 0.426 -4.999 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.304 -0.605 -3.903 1.00 0.00 H new ATOM 64 N ASN A 5 5.178 4.133 -4.371 1.00 0.00 N ATOM 65 CA ASN A 5 4.774 5.428 -4.939 1.00 0.00 C ATOM 66 C ASN A 5 4.485 6.540 -3.901 1.00 0.00 C ATOM 67 O ASN A 5 5.428 7.091 -3.334 1.00 0.00 O ATOM 68 CB ASN A 5 3.668 5.239 -5.997 1.00 0.00 C ATOM 69 CG ASN A 5 2.422 4.547 -5.444 1.00 0.00 C ATOM 70 OD1 ASN A 5 1.432 5.189 -5.109 1.00 0.00 O ATOM 71 ND2 ASN A 5 2.449 3.243 -5.247 1.00 0.00 N ATOM 0 H ASN A 5 5.836 3.635 -4.970 1.00 0.00 H new ATOM 0 HA ASN A 5 5.649 5.824 -5.454 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.388 6.213 -6.399 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.063 4.653 -6.827 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.650 2.775 -4.819 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.269 2.702 -5.523 1.00 0.00 H new ATOM 78 N ASN A 6 3.208 6.896 -3.642 1.00 0.00 N ATOM 79 CA ASN A 6 2.888 8.092 -2.848 1.00 0.00 C ATOM 80 C ASN A 6 3.676 9.268 -3.475 1.00 0.00 C ATOM 81 O ASN A 6 3.558 9.491 -4.680 1.00 0.00 O ATOM 82 CB ASN A 6 3.105 7.804 -1.347 1.00 0.00 C ATOM 83 CG ASN A 6 2.084 6.813 -0.777 1.00 0.00 C ATOM 84 OD1 ASN A 6 0.983 7.185 -0.378 1.00 0.00 O ATOM 85 ND2 ASN A 6 2.406 5.532 -0.725 1.00 0.00 N ATOM 0 H ASN A 6 2.394 6.376 -3.969 1.00 0.00 H new ATOM 0 HA ASN A 6 1.838 8.383 -2.881 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.110 7.408 -1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.046 8.739 -0.790 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.741 4.854 -0.354 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.320 5.222 -1.056 1.00 0.00 H new ATOM 92 N ASN A 7 4.419 10.053 -2.688 1.00 0.00 N ATOM 93 CA ASN A 7 5.424 10.941 -3.249 1.00 0.00 C ATOM 94 C ASN A 7 6.689 10.049 -3.177 1.00 0.00 C ATOM 95 O ASN A 7 7.189 9.600 -4.200 1.00 0.00 O ATOM 96 CB ASN A 7 5.447 12.305 -2.504 1.00 0.00 C ATOM 97 CG ASN A 7 6.794 12.651 -1.878 1.00 0.00 C ATOM 98 OD1 ASN A 7 7.717 13.107 -2.534 1.00 0.00 O ATOM 99 ND2 ASN A 7 6.975 12.339 -0.609 1.00 0.00 N ATOM 0 H ASN A 7 4.340 10.087 -1.672 1.00 0.00 H new ATOM 0 HA ASN A 7 5.267 11.287 -4.271 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.171 13.094 -3.204 1.00 0.00 H new ATOM 0 HB3 ASN A 7 4.688 12.292 -1.722 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.887 12.479 -0.175 1.00 0.00 H new ATOM 0 HD22 ASN A 7 6.203 11.958 -0.062 1.00 0.00 H new ATOM 106 N THR A 8 7.145 9.746 -1.947 1.00 0.00 N ATOM 107 CA THR A 8 8.330 9.002 -1.486 1.00 0.00 C ATOM 108 C THR A 8 9.690 9.426 -2.063 1.00 0.00 C ATOM 109 O THR A 8 10.703 9.294 -1.376 1.00 0.00 O ATOM 110 CB THR A 8 8.141 7.476 -1.522 1.00 0.00 C ATOM 111 OG1 THR A 8 8.993 6.907 -0.539 1.00 0.00 O ATOM 112 CG2 THR A 8 8.485 6.833 -2.867 1.00 0.00 C ATOM 0 H THR A 8 6.611 10.065 -1.139 1.00 0.00 H new ATOM 0 HA THR A 8 8.392 9.312 -0.443 1.00 0.00 H new ATOM 0 HB THR A 8 7.083 7.285 -1.340 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.890 5.932 -0.541 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.325 5.757 -2.807 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.847 7.252 -3.645 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.529 7.031 -3.109 1.00 0.00 H new ATOM 120 N ARG A 9 9.729 9.979 -3.279 1.00 0.00 N ATOM 121 CA ARG A 9 10.914 10.620 -3.865 1.00 0.00 C ATOM 122 C ARG A 9 11.274 11.921 -3.107 1.00 0.00 C ATOM 123 O ARG A 9 11.037 13.037 -3.574 1.00 0.00 O ATOM 124 CB ARG A 9 10.800 10.793 -5.401 1.00 0.00 C ATOM 125 CG ARG A 9 9.416 10.884 -6.075 1.00 0.00 C ATOM 126 CD ARG A 9 8.509 12.008 -5.564 1.00 0.00 C ATOM 127 NE ARG A 9 9.212 13.304 -5.526 1.00 0.00 N ATOM 128 CZ ARG A 9 9.310 14.232 -6.458 1.00 0.00 C ATOM 129 NH1 ARG A 9 8.716 14.063 -7.615 1.00 0.00 N ATOM 130 NH2 ARG A 9 10.017 15.314 -6.211 1.00 0.00 N ATOM 0 H ARG A 9 8.919 9.995 -3.899 1.00 0.00 H new ATOM 0 HA ARG A 9 11.760 9.946 -3.731 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.347 11.698 -5.665 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.327 9.957 -5.860 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.561 11.016 -7.147 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.901 9.933 -5.938 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.633 12.089 -6.207 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.150 11.760 -4.565 1.00 0.00 H new ATOM 0 HE ARG A 9 9.693 13.513 -4.651 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.179 13.214 -7.793 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.791 14.780 -8.336 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.480 15.426 -5.309 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.102 16.041 -6.922 1.00 0.00 H new ATOM 144 N LYS A 10 11.849 11.734 -1.914 1.00 0.00 N ATOM 145 CA LYS A 10 12.199 12.741 -0.904 1.00 0.00 C ATOM 146 C LYS A 10 13.726 12.830 -0.668 1.00 0.00 C ATOM 147 O LYS A 10 14.188 12.995 0.460 1.00 0.00 O ATOM 148 CB LYS A 10 11.399 12.411 0.378 1.00 0.00 C ATOM 149 CG LYS A 10 11.805 11.069 1.031 1.00 0.00 C ATOM 150 CD LYS A 10 10.620 10.371 1.727 1.00 0.00 C ATOM 151 CE LYS A 10 10.928 8.912 2.117 1.00 0.00 C ATOM 152 NZ LYS A 10 10.966 7.988 0.955 1.00 0.00 N ATOM 0 H LYS A 10 12.103 10.796 -1.603 1.00 0.00 H new ATOM 0 HA LYS A 10 11.925 13.737 -1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.539 13.215 1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.337 12.381 0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.216 10.407 0.269 1.00 0.00 H new ATOM 0 HG3 LYS A 10 12.596 11.247 1.759 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.349 10.932 2.622 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.754 10.390 1.065 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.888 8.876 2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.174 8.565 2.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.260 7.042 1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.020 7.930 0.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.644 8.343 0.251 1.00 0.00 H new ATOM 166 N SER A 11 14.532 12.797 -1.740 1.00 0.00 N ATOM 167 CA SER A 11 16.008 12.741 -1.708 1.00 0.00 C ATOM 168 C SER A 11 16.655 14.122 -1.570 1.00 0.00 C ATOM 169 O SER A 11 17.709 14.411 -2.135 1.00 0.00 O ATOM 170 CB SER A 11 16.544 11.938 -2.908 1.00 0.00 C ATOM 171 OG SER A 11 17.962 11.885 -2.875 1.00 0.00 O ATOM 0 H SER A 11 14.163 12.809 -2.691 1.00 0.00 H new ATOM 0 HA SER A 11 16.299 12.208 -0.803 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.136 10.928 -2.889 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.213 12.398 -3.839 1.00 0.00 H new ATOM 0 HG SER A 11 18.316 12.758 -2.605 1.00 0.00 H new ATOM 177 N ILE A 12 16.010 14.943 -0.748 1.00 0.00 N ATOM 178 CA ILE A 12 16.451 16.276 -0.343 1.00 0.00 C ATOM 179 C ILE A 12 17.212 16.310 1.000 1.00 0.00 C ATOM 180 O ILE A 12 17.923 17.264 1.304 1.00 0.00 O ATOM 181 CB ILE A 12 15.279 17.273 -0.391 1.00 0.00 C ATOM 182 CG1 ILE A 12 14.105 16.867 -1.317 1.00 0.00 C ATOM 183 CG2 ILE A 12 15.832 18.642 -0.800 1.00 0.00 C ATOM 184 CD1 ILE A 12 12.959 17.886 -1.347 1.00 0.00 C ATOM 0 H ILE A 12 15.119 14.685 -0.324 1.00 0.00 H new ATOM 0 HA ILE A 12 17.194 16.592 -1.075 1.00 0.00 H new ATOM 0 HB ILE A 12 14.842 17.292 0.607 1.00 0.00 H new ATOM 0 HG12 ILE A 12 14.484 16.731 -2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 12 13.714 15.904 -0.991 1.00 0.00 H new ATOM 0 HG21 ILE A 12 15.018 19.366 -0.841 1.00 0.00 H new ATOM 0 HG22 ILE A 12 16.572 18.969 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.300 18.567 -1.781 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.175 17.532 -2.016 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.552 18.006 -0.343 1.00 0.00 H new ATOM 0 HD13 ILE A 12 13.334 18.845 -1.703 1.00 0.00 H new ATOM 196 N HIS A 13 17.062 15.253 1.797 1.00 0.00 N ATOM 197 CA HIS A 13 17.668 15.028 3.090 1.00 0.00 C ATOM 198 C HIS A 13 19.130 14.565 2.982 1.00 0.00 C ATOM 199 O HIS A 13 20.041 15.326 2.656 1.00 0.00 O ATOM 200 CB HIS A 13 16.710 14.069 3.824 1.00 0.00 C ATOM 201 CG HIS A 13 16.353 12.738 3.180 1.00 0.00 C ATOM 202 ND1 HIS A 13 15.477 11.855 3.790 1.00 0.00 N ATOM 203 CD2 HIS A 13 16.742 12.103 2.019 1.00 0.00 C ATOM 204 CE1 HIS A 13 15.368 10.779 2.997 1.00 0.00 C ATOM 205 NE2 HIS A 13 16.116 10.867 1.896 1.00 0.00 N ATOM 0 H HIS A 13 16.463 14.474 1.524 1.00 0.00 H new ATOM 0 HA HIS A 13 17.775 15.943 3.672 1.00 0.00 H new ATOM 0 HB2 HIS A 13 17.145 13.855 4.800 1.00 0.00 H new ATOM 0 HB3 HIS A 13 15.779 14.608 4.001 1.00 0.00 H new ATOM 0 HD2 HIS A 13 17.439 12.511 1.302 1.00 0.00 H new ATOM 0 HE1 HIS A 13 14.740 9.930 3.226 1.00 0.00 H new ATOM 0 HE2 HIS A 13 16.207 10.187 1.141 1.00 0.00 H new ATOM 214 N ILE A 14 19.359 13.285 3.237 1.00 0.00 N ATOM 215 CA ILE A 14 20.678 12.662 3.315 1.00 0.00 C ATOM 216 C ILE A 14 21.176 12.297 1.898 1.00 0.00 C ATOM 217 O ILE A 14 21.389 11.141 1.546 1.00 0.00 O ATOM 218 CB ILE A 14 20.590 11.505 4.328 1.00 0.00 C ATOM 219 CG1 ILE A 14 20.031 12.026 5.672 1.00 0.00 C ATOM 220 CG2 ILE A 14 21.960 10.845 4.559 1.00 0.00 C ATOM 221 CD1 ILE A 14 20.067 10.978 6.782 1.00 0.00 C ATOM 0 H ILE A 14 18.601 12.622 3.402 1.00 0.00 H new ATOM 0 HA ILE A 14 21.446 13.337 3.691 1.00 0.00 H new ATOM 0 HB ILE A 14 19.920 10.752 3.914 1.00 0.00 H new ATOM 0 HG12 ILE A 14 20.606 12.898 5.985 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.003 12.358 5.527 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.856 10.034 5.280 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.336 10.447 3.616 1.00 0.00 H new ATOM 0 HG23 ILE A 14 22.660 11.586 4.945 1.00 0.00 H new ATOM 0 HD11 ILE A 14 19.661 11.405 7.699 1.00 0.00 H new ATOM 0 HD12 ILE A 14 19.469 10.116 6.488 1.00 0.00 H new ATOM 0 HD13 ILE A 14 21.097 10.664 6.953 1.00 0.00 H new ATOM 233 N GLY A 15 21.353 13.340 1.079 1.00 0.00 N ATOM 234 CA GLY A 15 21.809 13.284 -0.315 1.00 0.00 C ATOM 235 C GLY A 15 23.197 12.639 -0.500 1.00 0.00 C ATOM 236 O GLY A 15 23.298 11.578 -1.116 1.00 0.00 O ATOM 0 H GLY A 15 21.173 14.296 1.387 1.00 0.00 H new ATOM 0 HA2 GLY A 15 21.080 12.725 -0.902 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.834 14.296 -0.718 1.00 0.00 H new ATOM 240 N PRO A 16 24.281 13.251 0.027 1.00 0.00 N ATOM 241 CA PRO A 16 25.631 12.681 -0.026 1.00 0.00 C ATOM 242 C PRO A 16 25.719 11.295 0.623 1.00 0.00 C ATOM 243 O PRO A 16 26.246 10.342 0.054 1.00 0.00 O ATOM 244 CB PRO A 16 26.554 13.708 0.649 1.00 0.00 C ATOM 245 CG PRO A 16 25.610 14.529 1.529 1.00 0.00 C ATOM 246 CD PRO A 16 24.301 14.524 0.738 1.00 0.00 C ATOM 0 HA PRO A 16 25.933 12.505 -1.059 1.00 0.00 H new ATOM 0 HB2 PRO A 16 27.329 13.221 1.241 1.00 0.00 H new ATOM 0 HB3 PRO A 16 27.060 14.334 -0.086 1.00 0.00 H new ATOM 0 HG2 PRO A 16 25.486 14.080 2.515 1.00 0.00 H new ATOM 0 HG3 PRO A 16 25.983 15.541 1.684 1.00 0.00 H new ATOM 0 HD2 PRO A 16 23.441 14.617 1.401 1.00 0.00 H new ATOM 0 HD3 PRO A 16 24.259 15.363 0.043 1.00 0.00 H new ATOM 254 N GLY A 17 25.123 11.175 1.805 1.00 0.00 N ATOM 255 CA GLY A 17 24.991 9.934 2.570 1.00 0.00 C ATOM 256 C GLY A 17 23.976 8.941 1.979 1.00 0.00 C ATOM 257 O GLY A 17 23.225 8.299 2.711 1.00 0.00 O ATOM 0 H GLY A 17 24.700 11.973 2.279 1.00 0.00 H new ATOM 0 HA2 GLY A 17 25.966 9.450 2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 17 24.694 10.178 3.590 1.00 0.00 H new ATOM 261 N ARG A 18 23.991 8.763 0.652 1.00 0.00 N ATOM 262 CA ARG A 18 23.148 7.832 -0.102 1.00 0.00 C ATOM 263 C ARG A 18 23.111 6.426 0.532 1.00 0.00 C ATOM 264 O ARG A 18 22.052 5.827 0.702 1.00 0.00 O ATOM 265 CB ARG A 18 23.628 7.852 -1.569 1.00 0.00 C ATOM 266 CG ARG A 18 23.080 6.707 -2.440 1.00 0.00 C ATOM 267 CD ARG A 18 24.082 5.551 -2.536 1.00 0.00 C ATOM 268 NE ARG A 18 23.491 4.422 -3.277 1.00 0.00 N ATOM 269 CZ ARG A 18 24.030 3.252 -3.557 1.00 0.00 C ATOM 270 NH1 ARG A 18 25.259 2.989 -3.180 1.00 0.00 N ATOM 271 NH2 ARG A 18 23.315 2.365 -4.216 1.00 0.00 N ATOM 0 H ARG A 18 24.622 9.290 0.048 1.00 0.00 H new ATOM 0 HA ARG A 18 22.106 8.150 -0.072 1.00 0.00 H new ATOM 0 HB2 ARG A 18 23.340 8.802 -2.019 1.00 0.00 H new ATOM 0 HB3 ARG A 18 24.717 7.811 -1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 18 22.142 6.344 -2.019 1.00 0.00 H new ATOM 0 HG3 ARG A 18 22.857 7.082 -3.439 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.990 5.888 -3.037 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.371 5.227 -1.536 1.00 0.00 H new ATOM 0 HE ARG A 18 22.540 4.565 -3.618 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.797 3.690 -2.670 1.00 0.00 H new ATOM 0 HH12 ARG A 18 25.676 2.084 -3.397 1.00 0.00 H new ATOM 0 HH21 ARG A 18 22.361 2.588 -4.501 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.715 1.454 -4.442 1.00 0.00 H new ATOM 285 N ALA A 19 24.271 5.925 0.966 1.00 0.00 N ATOM 286 CA ALA A 19 24.418 4.624 1.624 1.00 0.00 C ATOM 287 C ALA A 19 23.910 4.569 3.089 1.00 0.00 C ATOM 288 O ALA A 19 24.057 3.545 3.752 1.00 0.00 O ATOM 289 CB ALA A 19 25.890 4.226 1.502 1.00 0.00 C ATOM 0 H ALA A 19 25.155 6.425 0.867 1.00 0.00 H new ATOM 0 HA ALA A 19 23.770 3.906 1.121 1.00 0.00 H new ATOM 0 HB1 ALA A 19 26.046 3.259 1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 19 26.162 4.158 0.449 1.00 0.00 H new ATOM 0 HB3 ALA A 19 26.512 4.977 1.990 1.00 0.00 H new ATOM 295 N PHE A 20 23.282 5.642 3.588 1.00 0.00 N ATOM 296 CA PHE A 20 22.551 5.730 4.847 1.00 0.00 C ATOM 297 C PHE A 20 21.363 6.709 4.719 1.00 0.00 C ATOM 298 O PHE A 20 20.920 7.302 5.700 1.00 0.00 O ATOM 299 CB PHE A 20 23.516 6.042 5.998 1.00 0.00 C ATOM 300 CG PHE A 20 24.358 7.294 5.837 1.00 0.00 C ATOM 301 CD1 PHE A 20 25.624 7.212 5.214 1.00 0.00 C ATOM 302 CD2 PHE A 20 23.940 8.506 6.428 1.00 0.00 C ATOM 303 CE1 PHE A 20 26.480 8.331 5.205 1.00 0.00 C ATOM 304 CE2 PHE A 20 24.792 9.628 6.414 1.00 0.00 C ATOM 305 CZ PHE A 20 26.063 9.535 5.810 1.00 0.00 C ATOM 0 H PHE A 20 23.274 6.529 3.084 1.00 0.00 H new ATOM 0 HA PHE A 20 22.103 4.766 5.090 1.00 0.00 H new ATOM 0 HB2 PHE A 20 22.937 6.133 6.917 1.00 0.00 H new ATOM 0 HB3 PHE A 20 24.185 5.191 6.126 1.00 0.00 H new ATOM 0 HD1 PHE A 20 25.936 6.291 4.744 1.00 0.00 H new ATOM 0 HD2 PHE A 20 22.967 8.573 6.891 1.00 0.00 H new ATOM 0 HE1 PHE A 20 27.451 8.267 4.737 1.00 0.00 H new ATOM 0 HE2 PHE A 20 24.473 10.556 6.864 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.721 10.391 5.811 1.00 0.00 H new ATOM 315 N TYR A 21 20.785 6.788 3.509 1.00 0.00 N ATOM 316 CA TYR A 21 19.638 7.566 3.030 1.00 0.00 C ATOM 317 C TYR A 21 18.373 7.691 3.899 1.00 0.00 C ATOM 318 O TYR A 21 17.433 8.376 3.502 1.00 0.00 O ATOM 319 CB TYR A 21 19.188 6.878 1.717 1.00 0.00 C ATOM 320 CG TYR A 21 19.262 7.725 0.483 1.00 0.00 C ATOM 321 CD1 TYR A 21 19.018 9.118 0.540 1.00 0.00 C ATOM 322 CD2 TYR A 21 19.654 7.132 -0.739 1.00 0.00 C ATOM 323 CE1 TYR A 21 19.304 9.927 -0.575 1.00 0.00 C ATOM 324 CE2 TYR A 21 19.929 7.944 -1.854 1.00 0.00 C ATOM 325 CZ TYR A 21 19.790 9.337 -1.754 1.00 0.00 C ATOM 326 OH TYR A 21 20.043 10.107 -2.843 1.00 0.00 O ATOM 0 H TYR A 21 21.166 6.231 2.744 1.00 0.00 H new ATOM 0 HA TYR A 21 20.015 8.587 2.980 1.00 0.00 H new ATOM 0 HB2 TYR A 21 19.802 5.991 1.564 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.160 6.537 1.841 1.00 0.00 H new ATOM 0 HD1 TYR A 21 18.613 9.559 1.438 1.00 0.00 H new ATOM 0 HD2 TYR A 21 19.742 6.058 -0.816 1.00 0.00 H new ATOM 0 HE1 TYR A 21 19.151 10.995 -0.525 1.00 0.00 H new ATOM 0 HE2 TYR A 21 20.246 7.497 -2.784 1.00 0.00 H new ATOM 0 HH TYR A 21 19.339 10.782 -2.937 1.00 0.00 H new ATOM 336 N THR A 22 18.319 6.987 5.026 1.00 0.00 N ATOM 337 CA THR A 22 17.136 6.739 5.866 1.00 0.00 C ATOM 338 C THR A 22 16.290 5.597 5.289 1.00 0.00 C ATOM 339 O THR A 22 15.972 5.557 4.103 1.00 0.00 O ATOM 340 CB THR A 22 16.236 7.959 6.185 1.00 0.00 C ATOM 341 OG1 THR A 22 15.337 8.258 5.140 1.00 0.00 O ATOM 342 CG2 THR A 22 17.001 9.229 6.561 1.00 0.00 C ATOM 0 H THR A 22 19.153 6.542 5.408 1.00 0.00 H new ATOM 0 HA THR A 22 17.564 6.464 6.830 1.00 0.00 H new ATOM 0 HB THR A 22 15.679 7.639 7.065 1.00 0.00 H new ATOM 0 HG1 THR A 22 15.840 8.455 4.322 1.00 0.00 H new ATOM 0 HG21 THR A 22 16.294 10.032 6.768 1.00 0.00 H new ATOM 0 HG22 THR A 22 17.606 9.040 7.448 1.00 0.00 H new ATOM 0 HG23 THR A 22 17.650 9.521 5.735 1.00 0.00 H new ATOM 350 N THR A 23 15.867 4.678 6.152 1.00 0.00 N ATOM 351 CA THR A 23 15.085 3.469 5.840 1.00 0.00 C ATOM 352 C THR A 23 13.840 3.805 5.023 1.00 0.00 C ATOM 353 O THR A 23 13.678 3.327 3.901 1.00 0.00 O ATOM 354 CB THR A 23 14.679 2.761 7.139 1.00 0.00 C ATOM 355 OG1 THR A 23 14.242 3.701 8.102 1.00 0.00 O ATOM 356 CG2 THR A 23 15.885 1.974 7.666 1.00 0.00 C ATOM 0 H THR A 23 16.069 4.755 7.149 1.00 0.00 H new ATOM 0 HA THR A 23 15.712 2.808 5.242 1.00 0.00 H new ATOM 0 HB THR A 23 13.852 2.079 6.941 1.00 0.00 H new ATOM 0 HG1 THR A 23 13.985 3.232 8.924 1.00 0.00 H new ATOM 0 HG21 THR A 23 15.612 1.465 8.590 1.00 0.00 H new ATOM 0 HG22 THR A 23 16.192 1.238 6.923 1.00 0.00 H new ATOM 0 HG23 THR A 23 16.710 2.659 7.860 1.00 0.00 H new ATOM 364 N GLY A 24 12.997 4.686 5.554 1.00 0.00 N ATOM 365 CA GLY A 24 11.899 5.321 4.811 1.00 0.00 C ATOM 366 C GLY A 24 12.240 5.657 3.335 1.00 0.00 C ATOM 367 O GLY A 24 11.352 5.689 2.481 1.00 0.00 O ATOM 0 H GLY A 24 13.054 4.987 6.527 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.032 4.660 4.830 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.612 6.239 5.324 1.00 0.00 H new ATOM 371 N GLU A 25 13.500 6.008 3.024 1.00 0.00 N ATOM 372 CA GLU A 25 14.030 6.088 1.657 1.00 0.00 C ATOM 373 C GLU A 25 14.418 4.715 1.087 1.00 0.00 C ATOM 374 O GLU A 25 13.740 4.170 0.222 1.00 0.00 O ATOM 375 CB GLU A 25 15.191 7.082 1.616 1.00 0.00 C ATOM 376 CG GLU A 25 15.469 7.697 0.231 1.00 0.00 C ATOM 377 CD GLU A 25 14.413 8.693 -0.238 1.00 0.00 C ATOM 378 OE1 GLU A 25 13.281 8.298 -0.506 1.00 0.00 O ATOM 379 OE2 GLU A 25 14.790 9.993 -0.323 1.00 0.00 O ATOM 0 H GLU A 25 14.191 6.249 3.734 1.00 0.00 H new ATOM 0 HA GLU A 25 13.235 6.452 1.006 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.986 7.888 2.321 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.094 6.579 1.962 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.437 8.197 0.256 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.544 6.894 -0.502 1.00 0.00 H new ATOM 387 N ILE A 26 15.545 4.177 1.572 1.00 0.00 N ATOM 388 CA ILE A 26 16.238 2.993 1.055 1.00 0.00 C ATOM 389 C ILE A 26 15.343 1.740 1.099 1.00 0.00 C ATOM 390 O ILE A 26 15.118 1.047 0.108 1.00 0.00 O ATOM 391 CB ILE A 26 17.584 2.746 1.808 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.858 3.608 3.053 1.00 0.00 C ATOM 393 CG2 ILE A 26 18.764 2.848 0.841 1.00 0.00 C ATOM 394 CD1 ILE A 26 19.144 3.292 3.825 1.00 0.00 C ATOM 0 H ILE A 26 16.022 4.579 2.379 1.00 0.00 H new ATOM 0 HA ILE A 26 16.471 3.192 0.009 1.00 0.00 H new ATOM 0 HB ILE A 26 17.471 1.736 2.201 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.891 4.653 2.746 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.014 3.503 3.735 1.00 0.00 H new ATOM 0 HG21 ILE A 26 19.694 2.673 1.382 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.656 2.101 0.055 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.785 3.843 0.396 1.00 0.00 H new ATOM 0 HD11 ILE A 26 19.229 3.963 4.680 1.00 0.00 H new ATOM 0 HD12 ILE A 26 19.114 2.260 4.175 1.00 0.00 H new ATOM 0 HD13 ILE A 26 20.004 3.428 3.170 1.00 0.00 H new ATOM 406 N ILE A 27 14.801 1.482 2.288 1.00 0.00 N ATOM 407 CA ILE A 27 13.858 0.403 2.569 1.00 0.00 C ATOM 408 C ILE A 27 12.496 0.729 1.924 1.00 0.00 C ATOM 409 O ILE A 27 11.884 -0.155 1.323 1.00 0.00 O ATOM 410 CB ILE A 27 13.803 0.086 4.081 1.00 0.00 C ATOM 411 CG1 ILE A 27 15.046 -0.699 4.567 1.00 0.00 C ATOM 412 CG2 ILE A 27 12.557 -0.738 4.454 1.00 0.00 C ATOM 413 CD1 ILE A 27 16.406 -0.101 4.174 1.00 0.00 C ATOM 0 H ILE A 27 15.016 2.041 3.114 1.00 0.00 H new ATOM 0 HA ILE A 27 14.198 -0.526 2.111 1.00 0.00 H new ATOM 0 HB ILE A 27 13.769 1.059 4.571 1.00 0.00 H new ATOM 0 HG12 ILE A 27 15.003 -0.775 5.654 1.00 0.00 H new ATOM 0 HG13 ILE A 27 14.989 -1.714 4.174 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.560 -0.937 5.526 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.659 -0.179 4.191 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.569 -1.682 3.909 1.00 0.00 H new ATOM 0 HD11 ILE A 27 17.206 -0.729 4.565 1.00 0.00 H new ATOM 0 HD12 ILE A 27 16.481 -0.051 3.088 1.00 0.00 H new ATOM 0 HD13 ILE A 27 16.496 0.902 4.590 1.00 0.00 H new ATOM 425 N GLY A 28 12.061 2.005 1.959 1.00 0.00 N ATOM 426 CA GLY A 28 10.900 2.474 1.188 1.00 0.00 C ATOM 427 C GLY A 28 10.955 2.042 -0.290 1.00 0.00 C ATOM 428 O GLY A 28 10.000 1.478 -0.822 1.00 0.00 O ATOM 0 H GLY A 28 12.504 2.733 2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.987 2.087 1.642 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.848 3.561 1.243 1.00 0.00 H new ATOM 432 N ASP A 29 12.112 2.256 -0.932 1.00 0.00 N ATOM 433 CA ASP A 29 12.467 1.751 -2.253 1.00 0.00 C ATOM 434 C ASP A 29 12.363 0.227 -2.337 1.00 0.00 C ATOM 435 O ASP A 29 11.615 -0.315 -3.149 1.00 0.00 O ATOM 436 CB ASP A 29 13.883 2.236 -2.628 1.00 0.00 C ATOM 437 CG ASP A 29 14.046 2.461 -4.126 1.00 0.00 C ATOM 438 OD1 ASP A 29 14.667 1.658 -4.809 1.00 0.00 O ATOM 439 OD2 ASP A 29 13.473 3.573 -4.643 1.00 0.00 O ATOM 0 H ASP A 29 12.858 2.815 -0.518 1.00 0.00 H new ATOM 0 HA ASP A 29 11.750 2.148 -2.972 1.00 0.00 H new ATOM 0 HB2 ASP A 29 14.097 3.165 -2.099 1.00 0.00 H new ATOM 0 HB3 ASP A 29 14.616 1.502 -2.292 1.00 0.00 H new ATOM 445 N ILE A 30 13.105 -0.463 -1.470 1.00 0.00 N ATOM 446 CA ILE A 30 13.098 -1.927 -1.414 1.00 0.00 C ATOM 447 C ILE A 30 11.672 -2.526 -1.345 1.00 0.00 C ATOM 448 O ILE A 30 11.415 -3.529 -2.009 1.00 0.00 O ATOM 449 CB ILE A 30 14.027 -2.396 -0.282 1.00 0.00 C ATOM 450 CG1 ILE A 30 15.504 -2.224 -0.700 1.00 0.00 C ATOM 451 CG2 ILE A 30 13.760 -3.844 0.167 1.00 0.00 C ATOM 452 CD1 ILE A 30 16.496 -2.494 0.439 1.00 0.00 C ATOM 0 H ILE A 30 13.726 -0.026 -0.789 1.00 0.00 H new ATOM 0 HA ILE A 30 13.493 -2.316 -2.353 1.00 0.00 H new ATOM 0 HB ILE A 30 13.812 -1.764 0.580 1.00 0.00 H new ATOM 0 HG12 ILE A 30 15.720 -2.899 -1.528 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.653 -1.209 -1.069 1.00 0.00 H new ATOM 0 HG21 ILE A 30 14.450 -4.110 0.968 1.00 0.00 H new ATOM 0 HG22 ILE A 30 12.735 -3.930 0.528 1.00 0.00 H new ATOM 0 HG23 ILE A 30 13.905 -4.519 -0.676 1.00 0.00 H new ATOM 0 HD11 ILE A 30 17.514 -2.355 0.075 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.306 -1.801 1.259 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.374 -3.518 0.793 1.00 0.00 H new ATOM 464 N ARG A 31 10.718 -1.912 -0.622 1.00 0.00 N ATOM 465 CA ARG A 31 9.314 -2.350 -0.615 1.00 0.00 C ATOM 466 C ARG A 31 8.666 -2.449 -2.020 1.00 0.00 C ATOM 467 O ARG A 31 7.760 -3.259 -2.219 1.00 0.00 O ATOM 468 CB ARG A 31 8.449 -1.487 0.329 1.00 0.00 C ATOM 469 CG ARG A 31 8.921 -1.296 1.788 1.00 0.00 C ATOM 470 CD ARG A 31 9.739 -2.442 2.402 1.00 0.00 C ATOM 471 NE ARG A 31 9.039 -3.730 2.261 1.00 0.00 N ATOM 472 CZ ARG A 31 9.555 -4.914 1.996 1.00 0.00 C ATOM 473 NH1 ARG A 31 10.848 -5.103 2.035 1.00 0.00 N ATOM 474 NH2 ARG A 31 8.767 -5.905 1.647 1.00 0.00 N ATOM 0 H ARG A 31 10.899 -1.102 -0.029 1.00 0.00 H new ATOM 0 HA ARG A 31 9.344 -3.369 -0.230 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.351 -0.499 -0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.451 -1.924 0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.520 -0.386 1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.042 -1.133 2.412 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.713 -2.499 1.915 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.921 -2.238 3.457 1.00 0.00 H new ATOM 0 HE ARG A 31 8.027 -3.703 2.384 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.469 -4.330 2.272 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.235 -6.024 1.828 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.760 -5.757 1.582 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.162 -6.823 1.441 1.00 0.00 H new ATOM 488 N GLN A 32 9.137 -1.662 -2.998 1.00 0.00 N ATOM 489 CA GLN A 32 8.779 -1.758 -4.412 1.00 0.00 C ATOM 490 C GLN A 32 9.440 -2.942 -5.159 1.00 0.00 C ATOM 491 O GLN A 32 8.937 -3.372 -6.193 1.00 0.00 O ATOM 492 CB GLN A 32 9.111 -0.428 -5.102 1.00 0.00 C ATOM 493 CG GLN A 32 8.580 -0.371 -6.549 1.00 0.00 C ATOM 494 CD GLN A 32 8.380 1.065 -7.010 1.00 0.00 C ATOM 495 OE1 GLN A 32 7.300 1.477 -7.410 1.00 0.00 O ATOM 496 NE2 GLN A 32 9.409 1.883 -6.912 1.00 0.00 N ATOM 0 H GLN A 32 9.804 -0.913 -2.813 1.00 0.00 H new ATOM 0 HA GLN A 32 7.709 -1.960 -4.454 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.683 0.394 -4.528 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.191 -0.284 -5.108 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.280 -0.875 -7.215 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.635 -0.910 -6.613 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.308 1.535 -6.578 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.307 2.864 -7.170 1.00 0.00 H new ATOM 505 N ALA A 33 10.569 -3.466 -4.662 1.00 0.00 N ATOM 506 CA ALA A 33 11.438 -4.408 -5.379 1.00 0.00 C ATOM 507 C ALA A 33 11.180 -5.915 -5.199 1.00 0.00 C ATOM 508 O ALA A 33 11.781 -6.714 -5.914 1.00 0.00 O ATOM 509 CB ALA A 33 12.892 -4.045 -5.068 1.00 0.00 C ATOM 0 H ALA A 33 10.911 -3.241 -3.728 1.00 0.00 H new ATOM 0 HA ALA A 33 11.190 -4.277 -6.432 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.558 -4.732 -5.590 1.00 0.00 H new ATOM 0 HB2 ALA A 33 13.091 -3.025 -5.398 1.00 0.00 H new ATOM 0 HB3 ALA A 33 13.064 -4.119 -3.994 1.00 0.00 H new ATOM 515 N HIS A 34 10.256 -6.331 -4.324 1.00 0.00 N ATOM 516 CA HIS A 34 9.843 -7.734 -4.171 1.00 0.00 C ATOM 517 C HIS A 34 8.727 -8.174 -5.145 1.00 0.00 C ATOM 518 O HIS A 34 8.089 -9.207 -4.961 1.00 0.00 O ATOM 519 CB HIS A 34 9.458 -8.014 -2.707 1.00 0.00 C ATOM 520 CG HIS A 34 10.480 -7.567 -1.692 1.00 0.00 C ATOM 521 ND1 HIS A 34 11.522 -8.370 -1.254 1.00 0.00 N ATOM 522 CD2 HIS A 34 10.644 -6.373 -1.038 1.00 0.00 C ATOM 523 CE1 HIS A 34 12.206 -7.670 -0.333 1.00 0.00 C ATOM 524 NE2 HIS A 34 11.675 -6.466 -0.103 1.00 0.00 N ATOM 0 H HIS A 34 9.767 -5.695 -3.694 1.00 0.00 H new ATOM 0 HA HIS A 34 10.706 -8.342 -4.441 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.511 -7.518 -2.493 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.291 -9.084 -2.588 1.00 0.00 H new ATOM 0 HD1 HIS A 34 11.731 -9.316 -1.572 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.057 -5.485 -1.221 1.00 0.00 H new ATOM 0 HE1 HIS A 34 13.089 -8.041 0.167 1.00 0.00 H new ATOM 533 N CYS A 35 8.485 -7.354 -6.167 1.00 0.00 N ATOM 534 CA CYS A 35 7.373 -7.386 -7.094 1.00 0.00 C ATOM 535 C CYS A 35 7.581 -8.313 -8.309 1.00 0.00 C ATOM 536 O CYS A 35 6.695 -9.080 -8.669 1.00 0.00 O ATOM 537 CB CYS A 35 7.104 -5.919 -7.464 1.00 0.00 C ATOM 538 SG CYS A 35 5.349 -5.494 -7.586 1.00 0.00 S ATOM 539 OXT CYS A 35 8.766 -8.229 -8.962 1.00 0.00 O ATOM 0 H CYS A 35 9.122 -6.586 -6.379 1.00 0.00 H new ATOM 0 HA CYS A 35 6.498 -7.838 -6.627 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.571 -5.276 -6.718 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.586 -5.702 -8.417 1.00 0.00 H new