USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 446 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 47 SER OG : rot 180:sc= -0.14 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -156:sc= -0.0711 (180deg=-0.746) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 16 TYR OH : rot 125:sc= 1.26 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -1.47 K(o=-1.5,f=-3) USER MOD Single : A 35 MET CE :methyl 171:sc= -0.0465 (180deg=-0.116) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.0217 K(o=-0.022,f=-1.7) USER MOD Single : A 38 CYS SG : rot 180:sc= -0.266 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot -79:sc= 0.118 USER MOD Single : A 59 ASN : amide:sc= -0.432 X(o=-0.43,f=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -9.788 -4.827 5.927 1.00 0.00 N ATOM 60 CA GLY A 7 -8.692 -4.628 4.997 1.00 0.00 C ATOM 61 C GLY A 7 -7.776 -5.834 4.914 1.00 0.00 C ATOM 62 O GLY A 7 -7.562 -6.530 5.907 1.00 0.00 O ATOM 0 HA2 GLY A 7 -9.094 -4.412 4.007 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.113 -3.756 5.303 1.00 0.00 H new ATOM 66 N THR A 8 -7.235 -6.083 3.726 1.00 0.00 N ATOM 67 CA THR A 8 -6.340 -7.214 3.516 1.00 0.00 C ATOM 68 C THR A 8 -4.906 -6.857 3.888 1.00 0.00 C ATOM 69 O THR A 8 -4.418 -5.764 3.601 1.00 0.00 O ATOM 70 CB THR A 8 -6.375 -7.693 2.052 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.688 -8.157 1.719 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.365 -8.808 1.824 1.00 0.00 C ATOM 0 H THR A 8 -7.401 -5.516 2.894 1.00 0.00 H new ATOM 0 HA THR A 8 -6.690 -8.019 4.163 1.00 0.00 H new ATOM 0 HB THR A 8 -6.115 -6.851 1.411 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.702 -8.458 0.786 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.408 -9.130 0.784 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.363 -8.443 2.050 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.600 -9.650 2.475 1.00 0.00 H new ATOM 80 N PRO A 9 -4.212 -7.800 4.543 1.00 0.00 N ATOM 81 CA PRO A 9 -2.822 -7.607 4.968 1.00 0.00 C ATOM 82 C PRO A 9 -1.855 -7.575 3.789 1.00 0.00 C ATOM 83 O PRO A 9 -2.016 -8.318 2.821 1.00 0.00 O ATOM 84 CB PRO A 9 -2.549 -8.828 5.850 1.00 0.00 C ATOM 85 CG PRO A 9 -3.500 -9.867 5.365 1.00 0.00 C ATOM 86 CD PRO A 9 -4.730 -9.126 4.918 1.00 0.00 C ATOM 0 HA PRO A 9 -2.680 -6.654 5.478 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.516 -9.162 5.755 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.715 -8.601 6.903 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.068 -10.438 4.543 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.738 -10.578 6.156 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.214 -9.621 4.076 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.470 -9.058 5.715 1.00 0.00 H new ATOM 94 N TYR A 10 -0.851 -6.710 3.878 1.00 0.00 N ATOM 95 CA TYR A 10 0.142 -6.580 2.818 1.00 0.00 C ATOM 96 C TYR A 10 1.522 -6.286 3.397 1.00 0.00 C ATOM 97 O TYR A 10 1.675 -6.103 4.604 1.00 0.00 O ATOM 98 CB TYR A 10 -0.262 -5.469 1.846 1.00 0.00 C ATOM 99 CG TYR A 10 -1.129 -5.950 0.704 1.00 0.00 C ATOM 100 CD1 TYR A 10 -2.437 -6.364 0.925 1.00 0.00 C ATOM 101 CD2 TYR A 10 -0.640 -5.991 -0.596 1.00 0.00 C ATOM 102 CE1 TYR A 10 -3.232 -6.805 -0.115 1.00 0.00 C ATOM 103 CE2 TYR A 10 -1.429 -6.428 -1.642 1.00 0.00 C ATOM 104 CZ TYR A 10 -2.724 -6.834 -1.396 1.00 0.00 C ATOM 105 OH TYR A 10 -3.512 -7.272 -2.436 1.00 0.00 O ATOM 0 H TYR A 10 -0.703 -6.088 4.673 1.00 0.00 H new ATOM 0 HA TYR A 10 0.188 -7.527 2.280 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.796 -4.694 2.395 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.638 -5.009 1.439 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.839 -6.341 1.927 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.374 -5.676 -0.792 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.246 -7.125 0.075 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.034 -6.452 -2.647 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.003 -7.229 -3.273 1.00 0.00 H new ATOM 115 N ARG A 11 2.525 -6.244 2.526 1.00 0.00 N ATOM 116 CA ARG A 11 3.894 -5.974 2.949 1.00 0.00 C ATOM 117 C ARG A 11 4.629 -5.133 1.909 1.00 0.00 C ATOM 118 O ARG A 11 4.656 -5.474 0.727 1.00 0.00 O ATOM 119 CB ARG A 11 4.646 -7.285 3.183 1.00 0.00 C ATOM 120 CG ARG A 11 6.145 -7.104 3.362 1.00 0.00 C ATOM 121 CD ARG A 11 6.765 -8.284 4.093 1.00 0.00 C ATOM 122 NE ARG A 11 6.821 -9.479 3.256 1.00 0.00 N ATOM 123 CZ ARG A 11 7.633 -9.608 2.213 1.00 0.00 C ATOM 124 NH1 ARG A 11 8.453 -8.620 1.881 1.00 0.00 N ATOM 125 NH2 ARG A 11 7.626 -10.727 1.499 1.00 0.00 N ATOM 0 H ARG A 11 2.415 -6.394 1.523 1.00 0.00 H new ATOM 0 HA ARG A 11 3.855 -5.413 3.883 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.239 -7.774 4.068 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.467 -7.952 2.340 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.618 -6.990 2.387 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.338 -6.187 3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.772 -8.021 4.417 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.187 -8.498 4.992 1.00 0.00 H new ATOM 0 HE ARG A 11 6.203 -10.257 3.485 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.461 -7.759 2.427 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.076 -8.722 1.080 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.997 -11.489 1.751 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.250 -10.825 0.698 1.00 0.00 H new ATOM 139 N ALA A 12 5.222 -4.032 2.358 1.00 0.00 N ATOM 140 CA ALA A 12 5.958 -3.143 1.468 1.00 0.00 C ATOM 141 C ALA A 12 7.304 -3.745 1.080 1.00 0.00 C ATOM 142 O ALA A 12 8.241 -3.759 1.878 1.00 0.00 O ATOM 143 CB ALA A 12 6.154 -1.783 2.123 1.00 0.00 C ATOM 0 H ALA A 12 5.207 -3.734 3.333 1.00 0.00 H new ATOM 0 HA ALA A 12 5.372 -3.014 0.558 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.705 -1.130 1.447 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.182 -1.341 2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.715 -1.903 3.050 1.00 0.00 H new ATOM 149 N MET A 13 7.393 -4.242 -0.149 1.00 0.00 N ATOM 150 CA MET A 13 8.626 -4.845 -0.641 1.00 0.00 C ATOM 151 C MET A 13 9.752 -3.817 -0.692 1.00 0.00 C ATOM 152 O MET A 13 10.926 -4.161 -0.551 1.00 0.00 O ATOM 153 CB MET A 13 8.405 -5.446 -2.031 1.00 0.00 C ATOM 154 CG MET A 13 7.221 -6.396 -2.102 1.00 0.00 C ATOM 155 SD MET A 13 7.353 -7.571 -3.463 1.00 0.00 S ATOM 156 CE MET A 13 6.414 -6.725 -4.732 1.00 0.00 C ATOM 0 H MET A 13 6.627 -4.239 -0.822 1.00 0.00 H new ATOM 0 HA MET A 13 8.914 -5.638 0.049 1.00 0.00 H new ATOM 0 HB2 MET A 13 8.255 -4.638 -2.747 1.00 0.00 H new ATOM 0 HB3 MET A 13 9.306 -5.979 -2.335 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.142 -6.942 -1.162 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.303 -5.819 -2.213 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.039 -7.452 -5.453 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.574 -6.201 -4.275 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.056 -6.006 -5.241 1.00 0.00 H new ATOM 166 N TYR A 14 9.387 -2.556 -0.893 1.00 0.00 N ATOM 167 CA TYR A 14 10.367 -1.479 -0.964 1.00 0.00 C ATOM 168 C TYR A 14 9.808 -0.193 -0.362 1.00 0.00 C ATOM 169 O TYR A 14 8.602 0.049 -0.401 1.00 0.00 O ATOM 170 CB TYR A 14 10.784 -1.236 -2.416 1.00 0.00 C ATOM 171 CG TYR A 14 10.838 -2.497 -3.249 1.00 0.00 C ATOM 172 CD1 TYR A 14 11.973 -3.299 -3.258 1.00 0.00 C ATOM 173 CD2 TYR A 14 9.755 -2.885 -4.028 1.00 0.00 C ATOM 174 CE1 TYR A 14 12.027 -4.451 -4.018 1.00 0.00 C ATOM 175 CE2 TYR A 14 9.800 -4.036 -4.790 1.00 0.00 C ATOM 176 CZ TYR A 14 10.938 -4.816 -4.782 1.00 0.00 C ATOM 177 OH TYR A 14 10.987 -5.962 -5.541 1.00 0.00 O ATOM 0 H TYR A 14 8.420 -2.254 -1.010 1.00 0.00 H new ATOM 0 HA TYR A 14 11.241 -1.779 -0.387 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.084 -0.537 -2.874 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.764 -0.760 -2.429 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.827 -3.017 -2.661 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.863 -2.276 -4.038 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.917 -5.063 -4.014 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.949 -4.324 -5.389 1.00 0.00 H new ATOM 0 HH TYR A 14 10.138 -6.075 -6.018 1.00 0.00 H new ATOM 187 N GLN A 15 10.694 0.627 0.193 1.00 0.00 N ATOM 188 CA GLN A 15 10.291 1.888 0.803 1.00 0.00 C ATOM 189 C GLN A 15 9.785 2.866 -0.252 1.00 0.00 C ATOM 190 O GLN A 15 10.312 2.923 -1.363 1.00 0.00 O ATOM 191 CB GLN A 15 11.461 2.506 1.569 1.00 0.00 C ATOM 192 CG GLN A 15 11.106 3.801 2.282 1.00 0.00 C ATOM 193 CD GLN A 15 12.296 4.428 2.981 1.00 0.00 C ATOM 194 OE1 GLN A 15 13.399 4.473 2.435 1.00 0.00 O ATOM 195 NE2 GLN A 15 12.079 4.915 4.197 1.00 0.00 N ATOM 0 H GLN A 15 11.696 0.441 0.233 1.00 0.00 H new ATOM 0 HA GLN A 15 9.479 1.682 1.500 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.826 1.786 2.302 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.279 2.696 0.874 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.699 4.509 1.560 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.322 3.605 3.013 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.149 4.856 4.611 1.00 0.00 H new ATOM 0 HE22 GLN A 15 12.843 5.348 4.717 1.00 0.00 H new ATOM 204 N TYR A 16 8.760 3.633 0.103 1.00 0.00 N ATOM 205 CA TYR A 16 8.181 4.607 -0.815 1.00 0.00 C ATOM 206 C TYR A 16 8.215 6.009 -0.213 1.00 0.00 C ATOM 207 O TYR A 16 7.747 6.229 0.904 1.00 0.00 O ATOM 208 CB TYR A 16 6.741 4.222 -1.159 1.00 0.00 C ATOM 209 CG TYR A 16 6.082 5.161 -2.144 1.00 0.00 C ATOM 210 CD1 TYR A 16 6.188 4.949 -3.513 1.00 0.00 C ATOM 211 CD2 TYR A 16 5.353 6.260 -1.705 1.00 0.00 C ATOM 212 CE1 TYR A 16 5.588 5.805 -4.416 1.00 0.00 C ATOM 213 CE2 TYR A 16 4.749 7.120 -2.601 1.00 0.00 C ATOM 214 CZ TYR A 16 4.869 6.889 -3.956 1.00 0.00 C ATOM 215 OH TYR A 16 4.269 7.743 -4.852 1.00 0.00 O ATOM 0 H TYR A 16 8.313 3.599 1.019 1.00 0.00 H new ATOM 0 HA TYR A 16 8.777 4.608 -1.728 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.732 3.213 -1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.151 4.198 -0.243 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.749 4.101 -3.877 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.257 6.445 -0.645 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.681 5.627 -5.477 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.186 7.969 -2.243 1.00 0.00 H new ATOM 0 HH TYR A 16 3.312 7.808 -4.652 1.00 0.00 H new ATOM 225 N ARG A 17 8.771 6.955 -0.964 1.00 0.00 N ATOM 226 CA ARG A 17 8.867 8.335 -0.506 1.00 0.00 C ATOM 227 C ARG A 17 7.835 9.214 -1.208 1.00 0.00 C ATOM 228 O ARG A 17 8.070 9.744 -2.294 1.00 0.00 O ATOM 229 CB ARG A 17 10.273 8.882 -0.758 1.00 0.00 C ATOM 230 CG ARG A 17 11.308 8.384 0.237 1.00 0.00 C ATOM 231 CD ARG A 17 12.425 9.397 0.434 1.00 0.00 C ATOM 232 NE ARG A 17 13.258 9.531 -0.759 1.00 0.00 N ATOM 233 CZ ARG A 17 14.070 8.576 -1.199 1.00 0.00 C ATOM 234 NH1 ARG A 17 14.157 7.423 -0.550 1.00 0.00 N ATOM 235 NH2 ARG A 17 14.796 8.773 -2.292 1.00 0.00 N ATOM 0 H ARG A 17 9.161 6.790 -1.892 1.00 0.00 H new ATOM 0 HA ARG A 17 8.665 8.351 0.565 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.586 8.605 -1.765 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.242 9.971 -0.722 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.826 8.181 1.194 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.728 7.442 -0.114 1.00 0.00 H new ATOM 0 HD2 ARG A 17 11.995 10.366 0.687 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.045 9.093 1.277 1.00 0.00 H new ATOM 0 HE ARG A 17 13.214 10.405 -1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.599 7.267 0.290 1.00 0.00 H new ATOM 0 HH12 ARG A 17 14.781 6.692 -0.891 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.731 9.658 -2.795 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.419 8.039 -2.629 1.00 0.00 H new ATOM 249 N PRO A 18 6.663 9.371 -0.575 1.00 0.00 N ATOM 250 CA PRO A 18 5.571 10.184 -1.120 1.00 0.00 C ATOM 251 C PRO A 18 5.893 11.674 -1.101 1.00 0.00 C ATOM 252 O PRO A 18 6.028 12.275 -0.035 1.00 0.00 O ATOM 253 CB PRO A 18 4.400 9.878 -0.183 1.00 0.00 C ATOM 254 CG PRO A 18 5.037 9.468 1.099 1.00 0.00 C ATOM 255 CD PRO A 18 6.313 8.768 0.722 1.00 0.00 C ATOM 0 HA PRO A 18 5.371 9.950 -2.166 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.763 10.752 -0.047 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.770 9.084 -0.583 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.239 10.334 1.729 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.382 8.807 1.666 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.095 8.930 1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.171 7.691 0.639 1.00 0.00 H new ATOM 263 N GLN A 19 6.016 12.264 -2.286 1.00 0.00 N ATOM 264 CA GLN A 19 6.322 13.684 -2.403 1.00 0.00 C ATOM 265 C GLN A 19 5.059 14.527 -2.261 1.00 0.00 C ATOM 266 O GLN A 19 5.102 15.751 -2.380 1.00 0.00 O ATOM 267 CB GLN A 19 6.994 13.973 -3.747 1.00 0.00 C ATOM 268 CG GLN A 19 8.447 13.530 -3.809 1.00 0.00 C ATOM 269 CD GLN A 19 9.265 14.346 -4.790 1.00 0.00 C ATOM 270 OE1 GLN A 19 9.701 15.455 -4.480 1.00 0.00 O ATOM 271 NE2 GLN A 19 9.477 13.801 -5.981 1.00 0.00 N ATOM 0 H GLN A 19 5.908 11.780 -3.178 1.00 0.00 H new ATOM 0 HA GLN A 19 7.006 13.950 -1.597 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.436 13.472 -4.538 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.940 15.043 -3.948 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.890 13.611 -2.816 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.490 12.478 -4.092 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.097 12.879 -6.195 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.020 14.304 -6.683 1.00 0.00 H new ATOM 280 N ASN A 20 3.936 13.864 -2.007 1.00 0.00 N ATOM 281 CA ASN A 20 2.660 14.552 -1.850 1.00 0.00 C ATOM 282 C ASN A 20 1.954 14.105 -0.574 1.00 0.00 C ATOM 283 O ASN A 20 2.226 13.026 -0.048 1.00 0.00 O ATOM 284 CB ASN A 20 1.763 14.290 -3.061 1.00 0.00 C ATOM 285 CG ASN A 20 0.523 15.163 -3.061 1.00 0.00 C ATOM 286 OD1 ASN A 20 0.555 16.307 -2.609 1.00 0.00 O ATOM 287 ND2 ASN A 20 -0.579 14.625 -3.571 1.00 0.00 N ATOM 0 H ASN A 20 3.884 12.850 -1.905 1.00 0.00 H new ATOM 0 HA ASN A 20 2.859 15.621 -1.778 1.00 0.00 H new ATOM 0 HB2 ASN A 20 2.330 14.468 -3.975 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.466 13.241 -3.070 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.444 15.165 -3.599 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.560 13.672 -3.935 1.00 0.00 H new ATOM 294 N GLU A 21 1.046 14.942 -0.081 1.00 0.00 N ATOM 295 CA GLU A 21 0.302 14.632 1.133 1.00 0.00 C ATOM 296 C GLU A 21 -0.830 13.651 0.843 1.00 0.00 C ATOM 297 O GLU A 21 -1.526 13.202 1.753 1.00 0.00 O ATOM 298 CB GLU A 21 -0.265 15.912 1.751 1.00 0.00 C ATOM 299 CG GLU A 21 -1.366 16.552 0.923 1.00 0.00 C ATOM 300 CD GLU A 21 -1.880 17.842 1.533 1.00 0.00 C ATOM 301 OE1 GLU A 21 -1.143 18.849 1.502 1.00 0.00 O ATOM 302 OE2 GLU A 21 -3.021 17.843 2.041 1.00 0.00 O ATOM 0 H GLU A 21 0.809 15.839 -0.504 1.00 0.00 H new ATOM 0 HA GLU A 21 0.989 14.168 1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.654 15.685 2.744 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.544 16.631 1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.991 16.753 -0.080 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.193 15.849 0.819 1.00 0.00 H new ATOM 309 N ASP A 22 -1.008 13.324 -0.432 1.00 0.00 N ATOM 310 CA ASP A 22 -2.054 12.396 -0.845 1.00 0.00 C ATOM 311 C ASP A 22 -1.467 11.029 -1.181 1.00 0.00 C ATOM 312 O ASP A 22 -1.989 10.311 -2.033 1.00 0.00 O ATOM 313 CB ASP A 22 -2.811 12.950 -2.053 1.00 0.00 C ATOM 314 CG ASP A 22 -3.411 14.316 -1.783 1.00 0.00 C ATOM 315 OD1 ASP A 22 -3.911 14.533 -0.659 1.00 0.00 O ATOM 316 OD2 ASP A 22 -3.381 15.169 -2.695 1.00 0.00 O ATOM 0 H ASP A 22 -0.441 13.688 -1.198 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.749 12.279 -0.013 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.133 13.016 -2.904 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.605 12.256 -2.330 1.00 0.00 H new ATOM 321 N GLU A 23 -0.377 10.676 -0.506 1.00 0.00 N ATOM 322 CA GLU A 23 0.282 9.396 -0.735 1.00 0.00 C ATOM 323 C GLU A 23 0.780 8.797 0.577 1.00 0.00 C ATOM 324 O GLU A 23 1.369 9.493 1.406 1.00 0.00 O ATOM 325 CB GLU A 23 1.452 9.566 -1.707 1.00 0.00 C ATOM 326 CG GLU A 23 1.062 10.224 -3.020 1.00 0.00 C ATOM 327 CD GLU A 23 2.046 9.929 -4.135 1.00 0.00 C ATOM 328 OE1 GLU A 23 1.917 8.865 -4.775 1.00 0.00 O ATOM 329 OE2 GLU A 23 2.945 10.764 -4.368 1.00 0.00 O ATOM 0 H GLU A 23 0.068 11.259 0.203 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.448 8.714 -1.171 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.228 10.163 -1.228 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.885 8.588 -1.915 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.071 9.879 -3.315 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.995 11.302 -2.876 1.00 0.00 H new ATOM 336 N LEU A 24 0.539 7.504 0.759 1.00 0.00 N ATOM 337 CA LEU A 24 0.962 6.810 1.971 1.00 0.00 C ATOM 338 C LEU A 24 2.426 6.393 1.877 1.00 0.00 C ATOM 339 O LEU A 24 2.872 5.889 0.847 1.00 0.00 O ATOM 340 CB LEU A 24 0.084 5.581 2.211 1.00 0.00 C ATOM 341 CG LEU A 24 0.000 5.087 3.656 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.732 6.099 4.524 1.00 0.00 C ATOM 343 CD2 LEU A 24 -0.689 3.732 3.718 1.00 0.00 C ATOM 0 H LEU A 24 0.053 6.914 0.083 1.00 0.00 H new ATOM 0 HA LEU A 24 0.852 7.497 2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.925 5.807 1.866 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.457 4.766 1.591 1.00 0.00 H new ATOM 0 HG LEU A 24 1.014 4.974 4.040 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.782 5.731 5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.197 7.049 4.506 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.742 6.244 4.141 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.740 3.397 4.754 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.698 3.818 3.315 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.124 3.009 3.130 1.00 0.00 H new ATOM 355 N GLU A 25 3.167 6.605 2.960 1.00 0.00 N ATOM 356 CA GLU A 25 4.581 6.250 2.999 1.00 0.00 C ATOM 357 C GLU A 25 4.767 4.810 3.469 1.00 0.00 C ATOM 358 O GLU A 25 4.166 4.385 4.457 1.00 0.00 O ATOM 359 CB GLU A 25 5.344 7.202 3.922 1.00 0.00 C ATOM 360 CG GLU A 25 6.849 6.997 3.899 1.00 0.00 C ATOM 361 CD GLU A 25 7.538 7.592 5.111 1.00 0.00 C ATOM 362 OE1 GLU A 25 7.468 8.827 5.286 1.00 0.00 O ATOM 363 OE2 GLU A 25 8.147 6.825 5.885 1.00 0.00 O ATOM 0 H GLU A 25 2.812 7.020 3.821 1.00 0.00 H new ATOM 0 HA GLU A 25 4.980 6.339 1.988 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.121 8.230 3.634 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.984 7.072 4.942 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.066 5.930 3.850 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.259 7.447 2.995 1.00 0.00 H new ATOM 370 N LEU A 26 5.602 4.064 2.755 1.00 0.00 N ATOM 371 CA LEU A 26 5.868 2.671 3.097 1.00 0.00 C ATOM 372 C LEU A 26 7.339 2.468 3.448 1.00 0.00 C ATOM 373 O LEU A 26 8.166 3.354 3.233 1.00 0.00 O ATOM 374 CB LEU A 26 5.478 1.756 1.935 1.00 0.00 C ATOM 375 CG LEU A 26 4.054 1.920 1.401 1.00 0.00 C ATOM 376 CD1 LEU A 26 3.918 1.266 0.035 1.00 0.00 C ATOM 377 CD2 LEU A 26 3.047 1.331 2.379 1.00 0.00 C ATOM 0 H LEU A 26 6.107 4.400 1.935 1.00 0.00 H new ATOM 0 HA LEU A 26 5.267 2.416 3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.175 1.927 1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.609 0.722 2.253 1.00 0.00 H new ATOM 0 HG LEU A 26 3.847 2.985 1.294 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.898 1.393 -0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.613 1.733 -0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.145 0.203 0.116 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.039 1.456 1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.253 0.270 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.127 1.845 3.337 1.00 0.00 H new ATOM 389 N ARG A 27 7.657 1.295 3.985 1.00 0.00 N ATOM 390 CA ARG A 27 9.028 0.975 4.364 1.00 0.00 C ATOM 391 C ARG A 27 9.356 -0.479 4.040 1.00 0.00 C ATOM 392 O ARG A 27 8.555 -1.378 4.296 1.00 0.00 O ATOM 393 CB ARG A 27 9.241 1.237 5.856 1.00 0.00 C ATOM 394 CG ARG A 27 10.664 0.975 6.323 1.00 0.00 C ATOM 395 CD ARG A 27 10.760 0.971 7.841 1.00 0.00 C ATOM 396 NE ARG A 27 12.138 0.824 8.301 1.00 0.00 N ATOM 397 CZ ARG A 27 12.481 0.746 9.582 1.00 0.00 C ATOM 398 NH1 ARG A 27 11.550 0.801 10.525 1.00 0.00 N ATOM 399 NH2 ARG A 27 13.756 0.612 9.923 1.00 0.00 N ATOM 0 H ARG A 27 6.984 0.550 4.167 1.00 0.00 H new ATOM 0 HA ARG A 27 9.697 1.617 3.790 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.980 2.272 6.075 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.558 0.608 6.428 1.00 0.00 H new ATOM 0 HG2 ARG A 27 11.005 0.016 5.933 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.328 1.739 5.917 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.344 1.899 8.233 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.155 0.157 8.240 1.00 0.00 H new ATOM 0 HE ARG A 27 12.878 0.779 7.600 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.568 0.903 10.267 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.816 0.741 11.508 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.475 0.569 9.201 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.017 0.552 10.907 1.00 0.00 H new ATOM 413 N GLU A 28 10.539 -0.702 3.476 1.00 0.00 N ATOM 414 CA GLU A 28 10.971 -2.048 3.116 1.00 0.00 C ATOM 415 C GLU A 28 10.862 -2.992 4.310 1.00 0.00 C ATOM 416 O GLU A 28 11.609 -2.872 5.280 1.00 0.00 O ATOM 417 CB GLU A 28 12.412 -2.023 2.600 1.00 0.00 C ATOM 418 CG GLU A 28 12.831 -3.308 1.905 1.00 0.00 C ATOM 419 CD GLU A 28 14.334 -3.416 1.736 1.00 0.00 C ATOM 420 OE1 GLU A 28 15.068 -2.946 2.631 1.00 0.00 O ATOM 421 OE2 GLU A 28 14.776 -3.970 0.708 1.00 0.00 O ATOM 0 H GLU A 28 11.215 0.031 3.259 1.00 0.00 H new ATOM 0 HA GLU A 28 10.316 -2.414 2.326 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.526 -1.190 1.906 1.00 0.00 H new ATOM 0 HB3 GLU A 28 13.086 -1.836 3.436 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.471 -4.161 2.480 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.354 -3.359 0.926 1.00 0.00 H new ATOM 428 N GLY A 29 9.925 -3.931 4.230 1.00 0.00 N ATOM 429 CA GLY A 29 9.734 -4.882 5.310 1.00 0.00 C ATOM 430 C GLY A 29 8.724 -4.402 6.333 1.00 0.00 C ATOM 431 O GLY A 29 8.911 -4.590 7.536 1.00 0.00 O ATOM 0 H GLY A 29 9.295 -4.051 3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.403 -5.835 4.897 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.689 -5.063 5.804 1.00 0.00 H new ATOM 435 N ASP A 30 7.651 -3.780 5.857 1.00 0.00 N ATOM 436 CA ASP A 30 6.608 -3.271 6.739 1.00 0.00 C ATOM 437 C ASP A 30 5.234 -3.768 6.299 1.00 0.00 C ATOM 438 O ASP A 30 4.997 -3.997 5.113 1.00 0.00 O ATOM 439 CB ASP A 30 6.628 -1.742 6.758 1.00 0.00 C ATOM 440 CG ASP A 30 7.580 -1.188 7.800 1.00 0.00 C ATOM 441 OD1 ASP A 30 8.771 -1.563 7.774 1.00 0.00 O ATOM 442 OD2 ASP A 30 7.134 -0.380 8.641 1.00 0.00 O ATOM 0 H ASP A 30 7.481 -3.616 4.865 1.00 0.00 H new ATOM 0 HA ASP A 30 6.804 -3.642 7.745 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.917 -1.373 5.774 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.622 -1.371 6.955 1.00 0.00 H new ATOM 447 N ARG A 31 4.334 -3.934 7.263 1.00 0.00 N ATOM 448 CA ARG A 31 2.985 -4.406 6.975 1.00 0.00 C ATOM 449 C ARG A 31 2.105 -3.266 6.473 1.00 0.00 C ATOM 450 O ARG A 31 2.249 -2.121 6.902 1.00 0.00 O ATOM 451 CB ARG A 31 2.364 -5.032 8.225 1.00 0.00 C ATOM 452 CG ARG A 31 2.808 -6.464 8.475 1.00 0.00 C ATOM 453 CD ARG A 31 2.067 -7.441 7.576 1.00 0.00 C ATOM 454 NE ARG A 31 0.761 -7.803 8.120 1.00 0.00 N ATOM 455 CZ ARG A 31 0.598 -8.569 9.193 1.00 0.00 C ATOM 456 NH1 ARG A 31 1.653 -9.052 9.833 1.00 0.00 N ATOM 457 NH2 ARG A 31 -0.623 -8.854 9.627 1.00 0.00 N ATOM 0 H ARG A 31 4.515 -3.749 8.250 1.00 0.00 H new ATOM 0 HA ARG A 31 3.051 -5.162 6.192 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.623 -4.424 9.092 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.278 -5.008 8.131 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.881 -6.549 8.301 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.633 -6.724 9.519 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.938 -6.998 6.588 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.668 -8.341 7.446 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.072 -7.448 7.650 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.593 -8.836 9.502 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.525 -9.640 10.657 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.438 -8.485 9.137 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.747 -9.442 10.451 1.00 0.00 H new ATOM 471 N VAL A 32 1.193 -3.586 5.560 1.00 0.00 N ATOM 472 CA VAL A 32 0.289 -2.589 5.000 1.00 0.00 C ATOM 473 C VAL A 32 -1.140 -3.116 4.939 1.00 0.00 C ATOM 474 O VAL A 32 -1.381 -4.238 4.495 1.00 0.00 O ATOM 475 CB VAL A 32 0.728 -2.165 3.586 1.00 0.00 C ATOM 476 CG1 VAL A 32 0.038 -0.873 3.177 1.00 0.00 C ATOM 477 CG2 VAL A 32 2.241 -2.015 3.521 1.00 0.00 C ATOM 0 H VAL A 32 1.061 -4.528 5.193 1.00 0.00 H new ATOM 0 HA VAL A 32 0.326 -1.722 5.660 1.00 0.00 H new ATOM 0 HB VAL A 32 0.432 -2.944 2.884 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.361 -0.589 2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.042 -1.020 3.182 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.300 -0.082 3.880 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.534 -1.715 2.515 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.562 -1.256 4.234 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.712 -2.967 3.767 1.00 0.00 H new ATOM 487 N ASP A 33 -2.086 -2.297 5.388 1.00 0.00 N ATOM 488 CA ASP A 33 -3.493 -2.679 5.384 1.00 0.00 C ATOM 489 C ASP A 33 -4.221 -2.061 4.194 1.00 0.00 C ATOM 490 O ASP A 33 -4.568 -0.880 4.212 1.00 0.00 O ATOM 491 CB ASP A 33 -4.165 -2.248 6.689 1.00 0.00 C ATOM 492 CG ASP A 33 -3.487 -2.837 7.910 1.00 0.00 C ATOM 493 OD1 ASP A 33 -2.958 -3.964 7.810 1.00 0.00 O ATOM 494 OD2 ASP A 33 -3.487 -2.172 8.968 1.00 0.00 O ATOM 0 H ASP A 33 -1.903 -1.365 5.759 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.549 -3.764 5.297 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.152 -1.160 6.759 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.211 -2.554 6.674 1.00 0.00 H new ATOM 499 N VAL A 34 -4.447 -2.866 3.161 1.00 0.00 N ATOM 500 CA VAL A 34 -5.133 -2.398 1.963 1.00 0.00 C ATOM 501 C VAL A 34 -6.638 -2.617 2.070 1.00 0.00 C ATOM 502 O VAL A 34 -7.091 -3.655 2.552 1.00 0.00 O ATOM 503 CB VAL A 34 -4.610 -3.111 0.702 1.00 0.00 C ATOM 504 CG1 VAL A 34 -5.573 -2.917 -0.459 1.00 0.00 C ATOM 505 CG2 VAL A 34 -3.220 -2.607 0.343 1.00 0.00 C ATOM 0 H VAL A 34 -4.165 -3.846 3.130 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.929 -1.331 1.879 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.541 -4.179 0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.187 -3.428 -1.341 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.547 -3.331 -0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.677 -1.853 -0.672 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.866 -3.121 -0.550 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.260 -1.535 0.152 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.537 -2.803 1.169 1.00 0.00 H new ATOM 515 N MET A 35 -7.407 -1.633 1.617 1.00 0.00 N ATOM 516 CA MET A 35 -8.862 -1.719 1.660 1.00 0.00 C ATOM 517 C MET A 35 -9.445 -1.790 0.253 1.00 0.00 C ATOM 518 O MET A 35 -10.142 -2.744 -0.092 1.00 0.00 O ATOM 519 CB MET A 35 -9.444 -0.517 2.406 1.00 0.00 C ATOM 520 CG MET A 35 -9.134 -0.516 3.894 1.00 0.00 C ATOM 521 SD MET A 35 -7.366 -0.433 4.235 1.00 0.00 S ATOM 522 CE MET A 35 -7.372 0.255 5.889 1.00 0.00 C ATOM 0 H MET A 35 -7.047 -0.767 1.216 1.00 0.00 H new ATOM 0 HA MET A 35 -9.131 -2.632 2.191 1.00 0.00 H new ATOM 0 HB2 MET A 35 -9.055 0.399 1.962 1.00 0.00 H new ATOM 0 HB3 MET A 35 -10.525 -0.503 2.269 1.00 0.00 H new ATOM 0 HG2 MET A 35 -9.631 0.333 4.364 1.00 0.00 H new ATOM 0 HG3 MET A 35 -9.546 -1.418 4.348 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.364 0.219 6.302 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.712 1.290 5.851 1.00 0.00 H new ATOM 0 HE3 MET A 35 -8.044 -0.325 6.522 1.00 0.00 H new ATOM 532 N GLN A 36 -9.155 -0.776 -0.555 1.00 0.00 N ATOM 533 CA GLN A 36 -9.652 -0.724 -1.925 1.00 0.00 C ATOM 534 C GLN A 36 -8.526 -0.975 -2.922 1.00 0.00 C ATOM 535 O GLN A 36 -7.355 -0.746 -2.620 1.00 0.00 O ATOM 536 CB GLN A 36 -10.302 0.632 -2.203 1.00 0.00 C ATOM 537 CG GLN A 36 -10.737 0.813 -3.649 1.00 0.00 C ATOM 538 CD GLN A 36 -11.160 2.236 -3.957 1.00 0.00 C ATOM 539 OE1 GLN A 36 -10.336 3.077 -4.317 1.00 0.00 O ATOM 540 NE2 GLN A 36 -12.451 2.513 -3.816 1.00 0.00 N ATOM 0 H GLN A 36 -8.578 0.021 -0.285 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.400 -1.508 -2.044 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.170 0.750 -1.554 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.599 1.423 -1.942 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.917 0.531 -4.309 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.565 0.137 -3.863 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -13.099 1.785 -3.515 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.795 3.454 -4.009 1.00 0.00 H new ATOM 549 N GLN A 37 -8.888 -1.448 -4.110 1.00 0.00 N ATOM 550 CA GLN A 37 -7.907 -1.731 -5.151 1.00 0.00 C ATOM 551 C GLN A 37 -8.295 -1.056 -6.463 1.00 0.00 C ATOM 552 O GLN A 37 -9.416 -1.215 -6.947 1.00 0.00 O ATOM 553 CB GLN A 37 -7.777 -3.241 -5.361 1.00 0.00 C ATOM 554 CG GLN A 37 -7.708 -4.031 -4.064 1.00 0.00 C ATOM 555 CD GLN A 37 -7.169 -5.435 -4.264 1.00 0.00 C ATOM 556 OE1 GLN A 37 -6.832 -5.829 -5.381 1.00 0.00 O ATOM 557 NE2 GLN A 37 -7.086 -6.197 -3.180 1.00 0.00 N ATOM 0 H GLN A 37 -9.853 -1.643 -4.376 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.946 -1.331 -4.828 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.627 -3.593 -5.946 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.881 -3.442 -5.948 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.075 -3.500 -3.353 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.704 -4.087 -3.624 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.377 -5.829 -2.274 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.731 -7.151 -3.253 1.00 0.00 H new ATOM 566 N CYS A 38 -7.361 -0.301 -7.032 1.00 0.00 N ATOM 567 CA CYS A 38 -7.605 0.400 -8.287 1.00 0.00 C ATOM 568 C CYS A 38 -7.372 -0.522 -9.479 1.00 0.00 C ATOM 569 O CYS A 38 -6.682 -1.535 -9.367 1.00 0.00 O ATOM 570 CB CYS A 38 -6.701 1.629 -8.393 1.00 0.00 C ATOM 571 SG CYS A 38 -7.162 2.773 -9.715 1.00 0.00 S ATOM 0 H CYS A 38 -6.428 -0.159 -6.644 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.646 0.722 -8.298 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.719 2.163 -7.443 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.675 1.299 -8.554 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.341 3.781 -9.723 1.00 0.00 H new ATOM 577 N ASP A 39 -7.954 -0.165 -10.619 1.00 0.00 N ATOM 578 CA ASP A 39 -7.811 -0.961 -11.833 1.00 0.00 C ATOM 579 C ASP A 39 -6.479 -0.671 -12.519 1.00 0.00 C ATOM 580 O ASP A 39 -5.851 -1.568 -13.080 1.00 0.00 O ATOM 581 CB ASP A 39 -8.966 -0.677 -12.793 1.00 0.00 C ATOM 582 CG ASP A 39 -10.232 -1.420 -12.412 1.00 0.00 C ATOM 583 OD1 ASP A 39 -10.221 -2.668 -12.447 1.00 0.00 O ATOM 584 OD2 ASP A 39 -11.233 -0.753 -12.078 1.00 0.00 O ATOM 0 H ASP A 39 -8.529 0.670 -10.728 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.833 -2.014 -11.553 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.167 0.394 -12.808 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.672 -0.960 -13.804 1.00 0.00 H new ATOM 589 N ASP A 40 -6.057 0.588 -12.470 1.00 0.00 N ATOM 590 CA ASP A 40 -4.800 0.997 -13.086 1.00 0.00 C ATOM 591 C ASP A 40 -3.639 0.157 -12.562 1.00 0.00 C ATOM 592 O ASP A 40 -2.724 -0.190 -13.308 1.00 0.00 O ATOM 593 CB ASP A 40 -4.535 2.479 -12.819 1.00 0.00 C ATOM 594 CG ASP A 40 -5.304 3.384 -13.762 1.00 0.00 C ATOM 595 OD1 ASP A 40 -6.505 3.126 -13.983 1.00 0.00 O ATOM 596 OD2 ASP A 40 -4.703 4.349 -14.281 1.00 0.00 O ATOM 0 H ASP A 40 -6.567 1.343 -12.010 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.883 0.839 -14.161 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.809 2.714 -11.790 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.468 2.678 -12.919 1.00 0.00 H new ATOM 601 N GLY A 41 -3.683 -0.165 -11.273 1.00 0.00 N ATOM 602 CA GLY A 41 -2.628 -0.960 -10.671 1.00 0.00 C ATOM 603 C GLY A 41 -2.114 -0.357 -9.378 1.00 0.00 C ATOM 604 O GLY A 41 -0.950 -0.537 -9.022 1.00 0.00 O ATOM 0 H GLY A 41 -4.430 0.110 -10.635 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.001 -1.966 -10.476 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.803 -1.057 -11.376 1.00 0.00 H new ATOM 608 N TRP A 42 -2.984 0.359 -8.675 1.00 0.00 N ATOM 609 CA TRP A 42 -2.611 0.991 -7.414 1.00 0.00 C ATOM 610 C TRP A 42 -3.461 0.460 -6.266 1.00 0.00 C ATOM 611 O TRP A 42 -4.516 -0.136 -6.486 1.00 0.00 O ATOM 612 CB TRP A 42 -2.762 2.510 -7.518 1.00 0.00 C ATOM 613 CG TRP A 42 -1.530 3.197 -8.026 1.00 0.00 C ATOM 614 CD1 TRP A 42 -0.943 3.027 -9.247 1.00 0.00 C ATOM 615 CD2 TRP A 42 -0.735 4.159 -7.325 1.00 0.00 C ATOM 616 NE1 TRP A 42 0.170 3.827 -9.348 1.00 0.00 N ATOM 617 CE2 TRP A 42 0.319 4.532 -8.183 1.00 0.00 C ATOM 618 CE3 TRP A 42 -0.812 4.744 -6.059 1.00 0.00 C ATOM 619 CZ2 TRP A 42 1.286 5.462 -7.811 1.00 0.00 C ATOM 620 CZ3 TRP A 42 0.149 5.667 -5.692 1.00 0.00 C ATOM 621 CH2 TRP A 42 1.187 6.018 -6.565 1.00 0.00 C ATOM 0 H TRP A 42 -3.952 0.517 -8.956 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.568 0.750 -7.209 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.597 2.740 -8.180 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.014 2.911 -6.536 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.300 2.362 -10.019 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.785 3.886 -10.159 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -1.608 4.480 -5.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.086 5.735 -8.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.099 6.126 -4.715 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.923 6.742 -6.248 1.00 0.00 H new ATOM 632 N PHE A 43 -2.997 0.680 -5.041 1.00 0.00 N ATOM 633 CA PHE A 43 -3.715 0.222 -3.857 1.00 0.00 C ATOM 634 C PHE A 43 -3.945 1.372 -2.881 1.00 0.00 C ATOM 635 O PHE A 43 -3.093 2.248 -2.725 1.00 0.00 O ATOM 636 CB PHE A 43 -2.939 -0.901 -3.166 1.00 0.00 C ATOM 637 CG PHE A 43 -2.953 -2.196 -3.927 1.00 0.00 C ATOM 638 CD1 PHE A 43 -4.131 -2.684 -4.469 1.00 0.00 C ATOM 639 CD2 PHE A 43 -1.787 -2.925 -4.101 1.00 0.00 C ATOM 640 CE1 PHE A 43 -4.147 -3.875 -5.170 1.00 0.00 C ATOM 641 CE2 PHE A 43 -1.797 -4.116 -4.801 1.00 0.00 C ATOM 642 CZ PHE A 43 -2.978 -4.592 -5.336 1.00 0.00 C ATOM 0 H PHE A 43 -2.127 1.173 -4.842 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.685 -0.159 -4.176 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.906 -0.584 -3.024 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.361 -1.067 -2.175 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.048 -2.127 -4.342 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.860 -2.558 -3.685 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -5.072 -4.245 -5.587 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.882 -4.675 -4.930 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.988 -5.523 -5.883 1.00 0.00 H new ATOM 652 N VAL A 44 -5.102 1.364 -2.227 1.00 0.00 N ATOM 653 CA VAL A 44 -5.445 2.405 -1.266 1.00 0.00 C ATOM 654 C VAL A 44 -5.799 1.806 0.090 1.00 0.00 C ATOM 655 O VAL A 44 -6.746 1.030 0.210 1.00 0.00 O ATOM 656 CB VAL A 44 -6.627 3.260 -1.762 1.00 0.00 C ATOM 657 CG1 VAL A 44 -7.024 4.284 -0.710 1.00 0.00 C ATOM 658 CG2 VAL A 44 -6.277 3.941 -3.076 1.00 0.00 C ATOM 0 H VAL A 44 -5.818 0.647 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.566 3.041 -1.161 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.480 2.604 -1.935 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -7.860 4.878 -1.078 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.319 3.770 0.205 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.178 4.938 -0.502 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.123 4.541 -3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -5.410 4.586 -2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.047 3.186 -3.827 1.00 0.00 H new ATOM 668 N GLY A 45 -5.031 2.173 1.112 1.00 0.00 N ATOM 669 CA GLY A 45 -5.279 1.663 2.447 1.00 0.00 C ATOM 670 C GLY A 45 -4.607 2.496 3.521 1.00 0.00 C ATOM 671 O GLY A 45 -4.513 3.717 3.401 1.00 0.00 O ATOM 0 H GLY A 45 -4.241 2.815 1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.353 1.639 2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.922 0.635 2.512 1.00 0.00 H new ATOM 675 N VAL A 46 -4.138 1.834 4.574 1.00 0.00 N ATOM 676 CA VAL A 46 -3.472 2.522 5.674 1.00 0.00 C ATOM 677 C VAL A 46 -2.121 1.885 5.982 1.00 0.00 C ATOM 678 O VAL A 46 -1.932 0.684 5.791 1.00 0.00 O ATOM 679 CB VAL A 46 -4.335 2.509 6.949 1.00 0.00 C ATOM 680 CG1 VAL A 46 -3.527 2.987 8.146 1.00 0.00 C ATOM 681 CG2 VAL A 46 -5.578 3.365 6.759 1.00 0.00 C ATOM 0 H VAL A 46 -4.207 0.823 4.689 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.321 3.554 5.357 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.653 1.484 7.141 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.154 2.971 9.038 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.670 2.329 8.293 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.177 4.004 7.966 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.177 3.345 7.670 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.283 4.392 6.542 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.166 2.973 5.929 1.00 0.00 H new ATOM 691 N SER A 47 -1.185 2.699 6.459 1.00 0.00 N ATOM 692 CA SER A 47 0.151 2.216 6.791 1.00 0.00 C ATOM 693 C SER A 47 0.177 1.608 8.190 1.00 0.00 C ATOM 694 O SER A 47 -0.763 1.773 8.968 1.00 0.00 O ATOM 695 CB SER A 47 1.166 3.357 6.699 1.00 0.00 C ATOM 696 OG SER A 47 2.464 2.914 7.052 1.00 0.00 O ATOM 0 H SER A 47 -1.327 3.696 6.624 1.00 0.00 H new ATOM 0 HA SER A 47 0.420 1.442 6.073 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.178 3.756 5.685 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.864 4.171 7.359 1.00 0.00 H new ATOM 0 HG SER A 47 3.095 3.661 6.984 1.00 0.00 H new ATOM 702 N ARG A 48 1.260 0.904 8.502 1.00 0.00 N ATOM 703 CA ARG A 48 1.409 0.270 9.806 1.00 0.00 C ATOM 704 C ARG A 48 2.520 0.937 10.611 1.00 0.00 C ATOM 705 O ARG A 48 2.895 0.462 11.683 1.00 0.00 O ATOM 706 CB ARG A 48 1.710 -1.221 9.640 1.00 0.00 C ATOM 707 CG ARG A 48 0.553 -2.015 9.058 1.00 0.00 C ATOM 708 CD ARG A 48 -0.508 -2.306 10.108 1.00 0.00 C ATOM 709 NE ARG A 48 -0.074 -3.330 11.055 1.00 0.00 N ATOM 710 CZ ARG A 48 -0.910 -4.033 11.811 1.00 0.00 C ATOM 711 NH1 ARG A 48 -2.217 -3.824 11.731 1.00 0.00 N ATOM 712 NH2 ARG A 48 -0.439 -4.947 12.649 1.00 0.00 N ATOM 0 H ARG A 48 2.047 0.758 7.870 1.00 0.00 H new ATOM 0 HA ARG A 48 0.471 0.387 10.348 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.581 -1.337 8.994 1.00 0.00 H new ATOM 0 HB3 ARG A 48 1.975 -1.640 10.611 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.107 -1.459 8.233 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.925 -2.953 8.646 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -0.744 -1.389 10.648 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -1.425 -2.632 9.617 1.00 0.00 H new ATOM 0 HE ARG A 48 0.925 -3.515 11.140 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.583 -3.122 11.088 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.857 -4.365 12.313 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.566 -5.110 12.713 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.082 -5.486 13.229 1.00 0.00 H new ATOM 726 N ARG A 49 3.042 2.041 10.087 1.00 0.00 N ATOM 727 CA ARG A 49 4.111 2.773 10.757 1.00 0.00 C ATOM 728 C ARG A 49 3.670 4.195 11.090 1.00 0.00 C ATOM 729 O ARG A 49 4.016 4.735 12.141 1.00 0.00 O ATOM 730 CB ARG A 49 5.362 2.808 9.877 1.00 0.00 C ATOM 731 CG ARG A 49 6.548 3.498 10.532 1.00 0.00 C ATOM 732 CD ARG A 49 7.308 2.550 11.447 1.00 0.00 C ATOM 733 NE ARG A 49 8.375 3.231 12.176 1.00 0.00 N ATOM 734 CZ ARG A 49 8.165 3.992 13.244 1.00 0.00 C ATOM 735 NH1 ARG A 49 6.935 4.168 13.705 1.00 0.00 N ATOM 736 NH2 ARG A 49 9.188 4.578 13.853 1.00 0.00 N ATOM 0 H ARG A 49 2.743 2.448 9.201 1.00 0.00 H new ATOM 0 HA ARG A 49 4.344 2.256 11.688 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.643 1.787 9.619 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.125 3.319 8.944 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.219 3.879 9.762 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.200 4.357 11.105 1.00 0.00 H new ATOM 0 HD2 ARG A 49 6.615 2.098 12.157 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.733 1.739 10.856 1.00 0.00 H new ATOM 0 HE ARG A 49 9.334 3.116 11.847 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.147 3.718 13.239 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.777 4.753 14.525 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.136 4.444 13.501 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.026 5.162 14.673 1.00 0.00 H new ATOM 750 N THR A 50 2.904 4.799 10.186 1.00 0.00 N ATOM 751 CA THR A 50 2.417 6.159 10.383 1.00 0.00 C ATOM 752 C THR A 50 0.917 6.172 10.654 1.00 0.00 C ATOM 753 O THR A 50 0.376 7.158 11.153 1.00 0.00 O ATOM 754 CB THR A 50 2.713 7.044 9.158 1.00 0.00 C ATOM 755 OG1 THR A 50 2.220 6.416 7.969 1.00 0.00 O ATOM 756 CG2 THR A 50 4.207 7.297 9.021 1.00 0.00 C ATOM 0 H THR A 50 2.608 4.368 9.310 1.00 0.00 H new ATOM 0 HA THR A 50 2.943 6.561 11.249 1.00 0.00 H new ATOM 0 HB THR A 50 2.210 8.001 9.299 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.411 6.986 7.195 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.391 7.924 8.149 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.574 7.801 9.915 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.727 6.347 8.901 1.00 0.00 H new ATOM 764 N GLN A 51 0.251 5.070 10.323 1.00 0.00 N ATOM 765 CA GLN A 51 -1.188 4.956 10.532 1.00 0.00 C ATOM 766 C GLN A 51 -1.940 6.006 9.722 1.00 0.00 C ATOM 767 O GLN A 51 -2.979 6.510 10.150 1.00 0.00 O ATOM 768 CB GLN A 51 -1.522 5.105 12.017 1.00 0.00 C ATOM 769 CG GLN A 51 -1.201 3.868 12.840 1.00 0.00 C ATOM 770 CD GLN A 51 -1.631 4.001 14.288 1.00 0.00 C ATOM 771 OE1 GLN A 51 -1.497 5.066 14.892 1.00 0.00 O ATOM 772 NE2 GLN A 51 -2.152 2.919 14.853 1.00 0.00 N ATOM 0 H GLN A 51 0.684 4.244 9.909 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.502 3.969 10.193 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.970 5.954 12.422 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.582 5.335 12.121 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.695 3.003 12.397 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.128 3.678 12.800 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.244 2.057 14.315 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.460 2.949 15.825 1.00 0.00 H new ATOM 781 N LYS A 52 -1.410 6.332 8.548 1.00 0.00 N ATOM 782 CA LYS A 52 -2.031 7.322 7.676 1.00 0.00 C ATOM 783 C LYS A 52 -2.890 6.647 6.611 1.00 0.00 C ATOM 784 O LYS A 52 -2.742 5.454 6.345 1.00 0.00 O ATOM 785 CB LYS A 52 -0.960 8.188 7.009 1.00 0.00 C ATOM 786 CG LYS A 52 -0.453 9.316 7.891 1.00 0.00 C ATOM 787 CD LYS A 52 0.140 10.446 7.066 1.00 0.00 C ATOM 788 CE LYS A 52 1.202 11.207 7.845 1.00 0.00 C ATOM 789 NZ LYS A 52 0.601 12.094 8.879 1.00 0.00 N ATOM 0 H LYS A 52 -0.551 5.925 8.178 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.673 7.956 8.288 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.119 7.556 6.723 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.367 8.611 6.091 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.272 9.700 8.499 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.301 8.931 8.578 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.577 10.041 6.153 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.652 11.131 6.763 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.879 10.499 8.323 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.799 11.805 7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.357 12.595 9.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.026 12.786 8.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.052 11.521 9.551 1.00 0.00 H new ATOM 803 N PHE A 53 -3.786 7.417 6.004 1.00 0.00 N ATOM 804 CA PHE A 53 -4.668 6.893 4.967 1.00 0.00 C ATOM 805 C PHE A 53 -4.458 7.633 3.649 1.00 0.00 C ATOM 806 O PHE A 53 -4.721 8.830 3.548 1.00 0.00 O ATOM 807 CB PHE A 53 -6.129 7.011 5.404 1.00 0.00 C ATOM 808 CG PHE A 53 -7.099 6.424 4.418 1.00 0.00 C ATOM 809 CD1 PHE A 53 -7.437 7.114 3.265 1.00 0.00 C ATOM 810 CD2 PHE A 53 -7.671 5.183 4.644 1.00 0.00 C ATOM 811 CE1 PHE A 53 -8.329 6.577 2.356 1.00 0.00 C ATOM 812 CE2 PHE A 53 -8.564 4.640 3.739 1.00 0.00 C ATOM 813 CZ PHE A 53 -8.892 5.338 2.593 1.00 0.00 C ATOM 0 H PHE A 53 -3.921 8.406 6.212 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.425 5.841 4.815 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -6.254 6.512 6.365 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.370 8.063 5.557 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.998 8.082 3.074 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.416 4.633 5.538 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.586 7.125 1.462 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.004 3.672 3.928 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.588 4.916 1.883 1.00 0.00 H new ATOM 823 N GLY A 54 -3.980 6.909 2.641 1.00 0.00 N ATOM 824 CA GLY A 54 -3.742 7.513 1.343 1.00 0.00 C ATOM 825 C GLY A 54 -3.649 6.484 0.233 1.00 0.00 C ATOM 826 O GLY A 54 -4.185 5.382 0.351 1.00 0.00 O ATOM 0 H GLY A 54 -3.754 5.916 2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.546 8.213 1.119 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -2.818 8.090 1.378 1.00 0.00 H new ATOM 830 N THR A 55 -2.968 6.844 -0.850 1.00 0.00 N ATOM 831 CA THR A 55 -2.809 5.946 -1.987 1.00 0.00 C ATOM 832 C THR A 55 -1.336 5.708 -2.298 1.00 0.00 C ATOM 833 O THR A 55 -0.526 6.634 -2.259 1.00 0.00 O ATOM 834 CB THR A 55 -3.505 6.501 -3.244 1.00 0.00 C ATOM 835 OG1 THR A 55 -3.257 5.641 -4.361 1.00 0.00 O ATOM 836 CG2 THR A 55 -3.011 7.905 -3.559 1.00 0.00 C ATOM 0 H THR A 55 -2.517 7.752 -0.964 1.00 0.00 H new ATOM 0 HA THR A 55 -3.276 5.001 -1.710 1.00 0.00 H new ATOM 0 HB THR A 55 -4.577 6.544 -3.051 1.00 0.00 H new ATOM 0 HG1 THR A 55 -2.361 5.818 -4.718 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.516 8.277 -4.450 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.227 8.564 -2.718 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.935 7.881 -3.735 1.00 0.00 H new ATOM 844 N PHE A 56 -0.995 4.461 -2.608 1.00 0.00 N ATOM 845 CA PHE A 56 0.382 4.102 -2.926 1.00 0.00 C ATOM 846 C PHE A 56 0.429 3.068 -4.047 1.00 0.00 C ATOM 847 O PHE A 56 -0.527 2.330 -4.286 1.00 0.00 O ATOM 848 CB PHE A 56 1.088 3.555 -1.684 1.00 0.00 C ATOM 849 CG PHE A 56 0.241 2.614 -0.877 1.00 0.00 C ATOM 850 CD1 PHE A 56 -0.703 3.100 0.013 1.00 0.00 C ATOM 851 CD2 PHE A 56 0.388 1.242 -1.008 1.00 0.00 C ATOM 852 CE1 PHE A 56 -1.485 2.236 0.757 1.00 0.00 C ATOM 853 CE2 PHE A 56 -0.391 0.374 -0.268 1.00 0.00 C ATOM 854 CZ PHE A 56 -1.328 0.871 0.617 1.00 0.00 C ATOM 0 H PHE A 56 -1.653 3.683 -2.646 1.00 0.00 H new ATOM 0 HA PHE A 56 0.897 5.002 -3.263 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.998 3.039 -1.991 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.392 4.389 -1.052 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.830 4.166 0.127 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.120 0.847 -1.697 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.218 2.628 1.447 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.268 -0.693 -0.381 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.936 0.194 1.198 1.00 0.00 H new ATOM 864 N PRO A 57 1.568 3.014 -4.754 1.00 0.00 N ATOM 865 CA PRO A 57 1.768 2.076 -5.862 1.00 0.00 C ATOM 866 C PRO A 57 1.880 0.632 -5.386 1.00 0.00 C ATOM 867 O PRO A 57 2.842 0.262 -4.714 1.00 0.00 O ATOM 868 CB PRO A 57 3.088 2.538 -6.484 1.00 0.00 C ATOM 869 CG PRO A 57 3.809 3.223 -5.375 1.00 0.00 C ATOM 870 CD PRO A 57 2.748 3.864 -4.525 1.00 0.00 C ATOM 0 HA PRO A 57 0.928 2.082 -6.557 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.662 1.694 -6.868 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.916 3.214 -7.322 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.397 2.512 -4.795 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.502 3.969 -5.763 1.00 0.00 H new ATOM 0 HD2 PRO A 57 3.032 3.882 -3.473 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.564 4.896 -4.823 1.00 0.00 H new ATOM 878 N GLY A 58 0.889 -0.182 -5.739 1.00 0.00 N ATOM 879 CA GLY A 58 0.896 -1.577 -5.339 1.00 0.00 C ATOM 880 C GLY A 58 2.135 -2.310 -5.813 1.00 0.00 C ATOM 881 O GLY A 58 2.398 -3.435 -5.392 1.00 0.00 O ATOM 0 H GLY A 58 0.082 0.100 -6.295 1.00 0.00 H new ATOM 0 HA2 GLY A 58 0.833 -1.641 -4.253 1.00 0.00 H new ATOM 0 HA3 GLY A 58 0.010 -2.071 -5.739 1.00 0.00 H new ATOM 885 N ASN A 59 2.898 -1.670 -6.694 1.00 0.00 N ATOM 886 CA ASN A 59 4.116 -2.270 -7.227 1.00 0.00 C ATOM 887 C ASN A 59 5.197 -2.354 -6.154 1.00 0.00 C ATOM 888 O ASN A 59 6.178 -3.082 -6.302 1.00 0.00 O ATOM 889 CB ASN A 59 4.628 -1.460 -8.420 1.00 0.00 C ATOM 890 CG ASN A 59 3.629 -1.416 -9.560 1.00 0.00 C ATOM 891 OD1 ASN A 59 3.731 -2.180 -10.520 1.00 0.00 O ATOM 892 ND2 ASN A 59 2.656 -0.517 -9.460 1.00 0.00 N ATOM 0 H ASN A 59 2.695 -0.737 -7.053 1.00 0.00 H new ATOM 0 HA ASN A 59 3.878 -3.281 -7.557 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.851 -0.443 -8.097 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.563 -1.894 -8.776 1.00 0.00 H new ATOM 0 HD21 ASN A 59 1.955 -0.440 -10.197 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.610 0.096 -8.646 1.00 0.00 H new ATOM 899 N TYR A 60 5.009 -1.604 -5.073 1.00 0.00 N ATOM 900 CA TYR A 60 5.968 -1.592 -3.975 1.00 0.00 C ATOM 901 C TYR A 60 5.555 -2.570 -2.880 1.00 0.00 C ATOM 902 O TYR A 60 6.396 -3.092 -2.148 1.00 0.00 O ATOM 903 CB TYR A 60 6.093 -0.182 -3.395 1.00 0.00 C ATOM 904 CG TYR A 60 6.884 0.765 -4.269 1.00 0.00 C ATOM 905 CD1 TYR A 60 6.368 1.224 -5.474 1.00 0.00 C ATOM 906 CD2 TYR A 60 8.149 1.199 -3.890 1.00 0.00 C ATOM 907 CE1 TYR A 60 7.088 2.088 -6.277 1.00 0.00 C ATOM 908 CE2 TYR A 60 8.875 2.064 -4.685 1.00 0.00 C ATOM 909 CZ TYR A 60 8.340 2.506 -5.877 1.00 0.00 C ATOM 910 OH TYR A 60 9.061 3.367 -6.672 1.00 0.00 O ATOM 0 H TYR A 60 4.201 -0.997 -4.934 1.00 0.00 H new ATOM 0 HA TYR A 60 6.936 -1.903 -4.368 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.095 0.228 -3.240 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.568 -0.242 -2.416 1.00 0.00 H new ATOM 0 HD1 TYR A 60 5.387 0.900 -5.789 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.571 0.854 -2.958 1.00 0.00 H new ATOM 0 HE1 TYR A 60 6.673 2.434 -7.212 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.856 2.392 -4.375 1.00 0.00 H new ATOM 0 HH TYR A 60 9.921 3.564 -6.245 1.00 0.00 H new ATOM 920 N VAL A 61 4.253 -2.814 -2.774 1.00 0.00 N ATOM 921 CA VAL A 61 3.726 -3.731 -1.770 1.00 0.00 C ATOM 922 C VAL A 61 3.266 -5.038 -2.407 1.00 0.00 C ATOM 923 O VAL A 61 3.271 -5.180 -3.629 1.00 0.00 O ATOM 924 CB VAL A 61 2.547 -3.104 -1.002 1.00 0.00 C ATOM 925 CG1 VAL A 61 2.945 -1.757 -0.419 1.00 0.00 C ATOM 926 CG2 VAL A 61 1.334 -2.965 -1.909 1.00 0.00 C ATOM 0 H VAL A 61 3.543 -2.389 -3.371 1.00 0.00 H new ATOM 0 HA VAL A 61 4.537 -3.937 -1.072 1.00 0.00 H new ATOM 0 HB VAL A 61 2.281 -3.765 -0.177 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.099 -1.330 0.120 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.782 -1.890 0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 61 3.239 -1.084 -1.225 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.511 -2.520 -1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.584 -2.326 -2.756 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.037 -3.949 -2.272 1.00 0.00 H new ATOM 936 N ALA A 62 2.869 -5.990 -1.569 1.00 0.00 N ATOM 937 CA ALA A 62 2.404 -7.285 -2.049 1.00 0.00 C ATOM 938 C ALA A 62 1.528 -7.974 -1.009 1.00 0.00 C ATOM 939 O ALA A 62 1.681 -7.775 0.197 1.00 0.00 O ATOM 940 CB ALA A 62 3.588 -8.169 -2.415 1.00 0.00 C ATOM 0 H ALA A 62 2.860 -5.888 -0.554 1.00 0.00 H new ATOM 0 HA ALA A 62 1.800 -7.118 -2.941 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.226 -9.133 -2.772 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.172 -7.688 -3.199 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.215 -8.320 -1.536 1.00 0.00 H new ATOM 946 N PRO A 63 0.587 -8.804 -1.483 1.00 0.00 N ATOM 947 CA PRO A 63 -0.332 -9.540 -0.609 1.00 0.00 C ATOM 948 C PRO A 63 0.373 -10.634 0.185 1.00 0.00 C ATOM 949 O PRO A 63 0.868 -11.607 -0.385 1.00 0.00 O ATOM 950 CB PRO A 63 -1.338 -10.152 -1.588 1.00 0.00 C ATOM 951 CG PRO A 63 -0.596 -10.259 -2.875 1.00 0.00 C ATOM 952 CD PRO A 63 0.348 -9.090 -2.907 1.00 0.00 C ATOM 0 HA PRO A 63 -0.786 -8.893 0.142 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.680 -11.129 -1.246 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -2.222 -9.523 -1.692 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -0.052 -11.202 -2.935 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.280 -10.232 -3.723 1.00 0.00 H new ATOM 0 HD2 PRO A 63 1.273 -9.335 -3.428 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.090 -8.234 -3.421 1.00 0.00 H new ATOM 960 N VAL A 64 0.415 -10.470 1.503 1.00 0.00 N ATOM 961 CA VAL A 64 1.058 -11.445 2.375 1.00 0.00 C ATOM 962 C VAL A 64 0.072 -12.518 2.822 1.00 0.00 C ATOM 963 O VAL A 64 0.454 -13.504 3.452 1.00 0.00 O ATOM 964 CB VAL A 64 1.665 -10.771 3.620 1.00 0.00 C ATOM 965 CG1 VAL A 64 0.678 -9.784 4.227 1.00 0.00 C ATOM 966 CG2 VAL A 64 2.082 -11.817 4.642 1.00 0.00 C ATOM 0 H VAL A 64 0.011 -9.670 1.991 1.00 0.00 H new ATOM 0 HA VAL A 64 1.857 -11.908 1.796 1.00 0.00 H new ATOM 0 HB VAL A 64 2.554 -10.219 3.316 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.124 -9.317 5.105 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.433 -9.016 3.493 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -0.231 -10.311 4.518 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.509 -11.323 5.515 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.211 -12.398 4.944 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.826 -12.480 4.201 1.00 0.00 H new ATOM 976 N SER A 65 -1.200 -12.320 2.490 1.00 0.00 N ATOM 977 CA SER A 65 -2.243 -13.269 2.860 1.00 0.00 C ATOM 978 C SER A 65 -2.146 -14.538 2.019 1.00 0.00 C ATOM 979 O SER A 65 -2.946 -15.461 2.171 1.00 0.00 O ATOM 980 CB SER A 65 -3.625 -12.634 2.687 1.00 0.00 C ATOM 981 OG SER A 65 -4.052 -12.702 1.337 1.00 0.00 O ATOM 0 H SER A 65 -1.533 -11.511 1.966 1.00 0.00 H new ATOM 0 HA SER A 65 -2.102 -13.536 3.907 1.00 0.00 H new ATOM 0 HB2 SER A 65 -4.346 -13.144 3.326 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.594 -11.593 3.010 1.00 0.00 H new ATOM 0 HG SER A 65 -4.938 -12.291 1.253 1.00 0.00 H new