USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=11 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 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 14 TYR OH : 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= -0.11 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 16 TYR OH : rot 139:sc= 1.05 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 MET CE :methyl -176:sc= 0 (180deg=-0.016) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 37 GLN : amide:sc= -0.0213 K(o=-0.021,f=-2.1!) USER MOD Single : A 38 CYS SG : rot -81:sc= 0.0185 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.12 USER MOD Single : A 59 ASN : amide:sc= -1.55! K(o=-1.5!,f=0.23) 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 -9.688 -4.666 5.827 1.00 0.00 N ATOM 60 CA GLY A 7 -8.479 -4.416 5.064 1.00 0.00 C ATOM 61 C GLY A 7 -7.586 -5.638 4.978 1.00 0.00 C ATOM 62 O GLY A 7 -7.362 -6.325 5.975 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.748 -4.094 4.058 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.926 -3.597 5.523 1.00 0.00 H new ATOM 66 N THR A 8 -7.073 -5.911 3.782 1.00 0.00 N ATOM 67 CA THR A 8 -6.201 -7.060 3.568 1.00 0.00 C ATOM 68 C THR A 8 -4.765 -6.741 3.966 1.00 0.00 C ATOM 69 O THR A 8 -4.245 -5.659 3.692 1.00 0.00 O ATOM 70 CB THR A 8 -6.225 -7.517 2.098 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.556 -7.891 1.723 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.283 -8.691 1.881 1.00 0.00 C ATOM 0 H THR A 8 -7.246 -5.352 2.947 1.00 0.00 H new ATOM 0 HA THR A 8 -6.579 -7.866 4.197 1.00 0.00 H new ATOM 0 HB THR A 8 -5.893 -6.685 1.476 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.563 -8.179 0.786 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.317 -8.996 0.835 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.266 -8.394 2.140 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.589 -9.525 2.513 1.00 0.00 H new ATOM 80 N PRO A 9 -4.106 -7.704 4.628 1.00 0.00 N ATOM 81 CA PRO A 9 -2.719 -7.549 5.076 1.00 0.00 C ATOM 82 C PRO A 9 -1.732 -7.536 3.914 1.00 0.00 C ATOM 83 O PRO A 9 -1.764 -8.412 3.050 1.00 0.00 O ATOM 84 CB PRO A 9 -2.491 -8.781 5.957 1.00 0.00 C ATOM 85 CG PRO A 9 -3.461 -9.792 5.451 1.00 0.00 C ATOM 86 CD PRO A 9 -4.664 -9.018 4.988 1.00 0.00 C ATOM 0 HA PRO A 9 -2.561 -6.602 5.593 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.465 -9.141 5.876 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.668 -8.554 7.008 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.031 -10.370 4.633 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.731 -10.500 6.235 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.146 -9.497 4.136 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.415 -8.934 5.774 1.00 0.00 H new ATOM 94 N TYR A 10 -0.856 -6.538 3.900 1.00 0.00 N ATOM 95 CA TYR A 10 0.140 -6.410 2.842 1.00 0.00 C ATOM 96 C TYR A 10 1.511 -6.075 3.422 1.00 0.00 C ATOM 97 O TYR A 10 1.650 -5.849 4.624 1.00 0.00 O ATOM 98 CB TYR A 10 -0.282 -5.330 1.844 1.00 0.00 C ATOM 99 CG TYR A 10 -1.170 -5.845 0.734 1.00 0.00 C ATOM 100 CD1 TYR A 10 -2.471 -6.256 0.994 1.00 0.00 C ATOM 101 CD2 TYR A 10 -0.708 -5.920 -0.574 1.00 0.00 C ATOM 102 CE1 TYR A 10 -3.287 -6.728 -0.016 1.00 0.00 C ATOM 103 CE2 TYR A 10 -1.517 -6.389 -1.591 1.00 0.00 C ATOM 104 CZ TYR A 10 -2.805 -6.792 -1.307 1.00 0.00 C ATOM 105 OH TYR A 10 -3.614 -7.261 -2.317 1.00 0.00 O ATOM 0 H TYR A 10 -0.815 -5.806 4.609 1.00 0.00 H new ATOM 0 HA TYR A 10 0.209 -7.367 2.325 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.806 -4.538 2.379 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.611 -4.883 1.406 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.851 -6.206 2.004 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.301 -5.606 -0.800 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.296 -7.045 0.204 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.143 -6.440 -2.603 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.124 -7.241 -3.165 1.00 0.00 H new ATOM 115 N ARG A 11 2.520 -6.044 2.558 1.00 0.00 N ATOM 116 CA ARG A 11 3.881 -5.738 2.982 1.00 0.00 C ATOM 117 C ARG A 11 4.626 -4.960 1.901 1.00 0.00 C ATOM 118 O ARG A 11 4.573 -5.311 0.723 1.00 0.00 O ATOM 119 CB ARG A 11 4.637 -7.026 3.312 1.00 0.00 C ATOM 120 CG ARG A 11 6.142 -6.838 3.419 1.00 0.00 C ATOM 121 CD ARG A 11 6.863 -8.173 3.522 1.00 0.00 C ATOM 122 NE ARG A 11 6.805 -8.925 2.272 1.00 0.00 N ATOM 123 CZ ARG A 11 7.187 -10.192 2.158 1.00 0.00 C ATOM 124 NH1 ARG A 11 7.652 -10.846 3.214 1.00 0.00 N ATOM 125 NH2 ARG A 11 7.104 -10.809 0.986 1.00 0.00 N ATOM 0 H ARG A 11 2.421 -6.227 1.560 1.00 0.00 H new ATOM 0 HA ARG A 11 3.825 -5.119 3.877 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.261 -7.427 4.254 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.426 -7.769 2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.505 -6.293 2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.373 -6.230 4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.905 -8.002 3.794 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.418 -8.765 4.322 1.00 0.00 H new ATOM 0 HE ARG A 11 6.452 -8.451 1.441 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.717 -10.376 4.117 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.945 -11.819 3.123 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.747 -10.310 0.171 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.398 -11.782 0.900 1.00 0.00 H new ATOM 139 N ALA A 12 5.318 -3.902 2.311 1.00 0.00 N ATOM 140 CA ALA A 12 6.074 -3.076 1.378 1.00 0.00 C ATOM 141 C ALA A 12 7.428 -3.702 1.064 1.00 0.00 C ATOM 142 O ALA A 12 8.354 -3.640 1.873 1.00 0.00 O ATOM 143 CB ALA A 12 6.256 -1.675 1.943 1.00 0.00 C ATOM 0 H ALA A 12 5.371 -3.597 3.283 1.00 0.00 H new ATOM 0 HA ALA A 12 5.509 -3.011 0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.822 -1.068 1.236 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.280 -1.220 2.110 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.797 -1.731 2.888 1.00 0.00 H new ATOM 149 N MET A 13 7.537 -4.306 -0.115 1.00 0.00 N ATOM 150 CA MET A 13 8.779 -4.944 -0.535 1.00 0.00 C ATOM 151 C MET A 13 9.925 -3.937 -0.561 1.00 0.00 C ATOM 152 O MET A 13 11.088 -4.301 -0.384 1.00 0.00 O ATOM 153 CB MET A 13 8.610 -5.577 -1.917 1.00 0.00 C ATOM 154 CG MET A 13 7.428 -6.528 -2.009 1.00 0.00 C ATOM 155 SD MET A 13 7.621 -7.753 -3.319 1.00 0.00 S ATOM 156 CE MET A 13 6.980 -6.848 -4.725 1.00 0.00 C ATOM 0 H MET A 13 6.780 -4.367 -0.796 1.00 0.00 H new ATOM 0 HA MET A 13 9.020 -5.724 0.187 1.00 0.00 H new ATOM 0 HB2 MET A 13 8.488 -4.786 -2.657 1.00 0.00 H new ATOM 0 HB3 MET A 13 9.521 -6.117 -2.174 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.303 -7.039 -1.055 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.518 -5.954 -2.185 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.032 -7.474 -5.615 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.943 -6.571 -4.537 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.574 -5.947 -4.880 1.00 0.00 H new ATOM 166 N TYR A 14 9.589 -2.671 -0.784 1.00 0.00 N ATOM 167 CA TYR A 14 10.591 -1.613 -0.837 1.00 0.00 C ATOM 168 C TYR A 14 10.036 -0.310 -0.269 1.00 0.00 C ATOM 169 O TYR A 14 8.822 -0.123 -0.188 1.00 0.00 O ATOM 170 CB TYR A 14 11.060 -1.396 -2.276 1.00 0.00 C ATOM 171 CG TYR A 14 11.004 -2.646 -3.126 1.00 0.00 C ATOM 172 CD1 TYR A 14 12.001 -3.611 -3.042 1.00 0.00 C ATOM 173 CD2 TYR A 14 9.957 -2.861 -4.012 1.00 0.00 C ATOM 174 CE1 TYR A 14 11.955 -4.754 -3.816 1.00 0.00 C ATOM 175 CE2 TYR A 14 9.902 -4.002 -4.789 1.00 0.00 C ATOM 176 CZ TYR A 14 10.903 -4.945 -4.688 1.00 0.00 C ATOM 177 OH TYR A 14 10.853 -6.082 -5.462 1.00 0.00 O ATOM 0 H TYR A 14 8.631 -2.353 -0.931 1.00 0.00 H new ATOM 0 HA TYR A 14 11.441 -1.922 -0.229 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.444 -0.625 -2.738 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.083 -1.021 -2.263 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.826 -3.465 -2.360 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.172 -2.124 -4.095 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.738 -5.494 -3.739 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.079 -4.155 -5.472 1.00 0.00 H new ATOM 0 HH TYR A 14 10.048 -6.063 -6.020 1.00 0.00 H new ATOM 187 N GLN A 15 10.935 0.588 0.121 1.00 0.00 N ATOM 188 CA GLN A 15 10.536 1.874 0.680 1.00 0.00 C ATOM 189 C GLN A 15 10.075 2.827 -0.418 1.00 0.00 C ATOM 190 O GLN A 15 10.645 2.855 -1.509 1.00 0.00 O ATOM 191 CB GLN A 15 11.697 2.498 1.458 1.00 0.00 C ATOM 192 CG GLN A 15 11.360 3.844 2.078 1.00 0.00 C ATOM 193 CD GLN A 15 12.542 4.470 2.792 1.00 0.00 C ATOM 194 OE1 GLN A 15 13.327 3.778 3.441 1.00 0.00 O ATOM 195 NE2 GLN A 15 12.675 5.786 2.676 1.00 0.00 N ATOM 0 H GLN A 15 11.944 0.449 0.060 1.00 0.00 H new ATOM 0 HA GLN A 15 9.702 1.702 1.360 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.006 1.811 2.246 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.549 2.619 0.789 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.011 4.521 1.299 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.539 3.719 2.784 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.001 6.320 2.128 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.451 6.263 3.135 1.00 0.00 H new ATOM 204 N TYR A 16 9.039 3.604 -0.123 1.00 0.00 N ATOM 205 CA TYR A 16 8.499 4.556 -1.086 1.00 0.00 C ATOM 206 C TYR A 16 8.700 5.990 -0.607 1.00 0.00 C ATOM 207 O TYR A 16 8.852 6.241 0.589 1.00 0.00 O ATOM 208 CB TYR A 16 7.011 4.288 -1.320 1.00 0.00 C ATOM 209 CG TYR A 16 6.363 5.265 -2.276 1.00 0.00 C ATOM 210 CD1 TYR A 16 6.708 5.283 -3.621 1.00 0.00 C ATOM 211 CD2 TYR A 16 5.405 6.169 -1.833 1.00 0.00 C ATOM 212 CE1 TYR A 16 6.119 6.173 -4.498 1.00 0.00 C ATOM 213 CE2 TYR A 16 4.810 7.062 -2.702 1.00 0.00 C ATOM 214 CZ TYR A 16 5.170 7.061 -4.034 1.00 0.00 C ATOM 215 OH TYR A 16 4.580 7.949 -4.904 1.00 0.00 O ATOM 0 H TYR A 16 8.556 3.593 0.775 1.00 0.00 H new ATOM 0 HA TYR A 16 9.037 4.428 -2.025 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.889 3.277 -1.709 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.489 4.327 -0.364 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.450 4.589 -3.988 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.121 6.173 -0.791 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.400 6.174 -5.541 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.067 7.758 -2.341 1.00 0.00 H new ATOM 0 HH TYR A 16 3.624 8.019 -4.702 1.00 0.00 H new ATOM 225 N ARG A 17 8.699 6.928 -1.549 1.00 0.00 N ATOM 226 CA ARG A 17 8.882 8.337 -1.224 1.00 0.00 C ATOM 227 C ARG A 17 7.770 9.185 -1.836 1.00 0.00 C ATOM 228 O ARG A 17 7.880 9.683 -2.956 1.00 0.00 O ATOM 229 CB ARG A 17 10.243 8.825 -1.724 1.00 0.00 C ATOM 230 CG ARG A 17 11.419 8.219 -0.976 1.00 0.00 C ATOM 231 CD ARG A 17 12.699 9.003 -1.221 1.00 0.00 C ATOM 232 NE ARG A 17 13.109 8.956 -2.622 1.00 0.00 N ATOM 233 CZ ARG A 17 14.260 9.447 -3.068 1.00 0.00 C ATOM 234 NH1 ARG A 17 15.111 10.018 -2.226 1.00 0.00 N ATOM 235 NH2 ARG A 17 14.563 9.366 -4.357 1.00 0.00 N ATOM 0 H ARG A 17 8.573 6.737 -2.543 1.00 0.00 H new ATOM 0 HA ARG A 17 8.841 8.442 -0.140 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.337 8.589 -2.784 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.286 9.910 -1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.202 8.200 0.092 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.558 7.185 -1.291 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.552 10.040 -0.921 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.496 8.600 -0.596 1.00 0.00 H new ATOM 0 HE ARG A 17 12.477 8.522 -3.295 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.882 10.081 -1.234 1.00 0.00 H new ATOM 0 HH12 ARG A 17 15.994 10.394 -2.571 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.912 8.926 -5.007 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.447 9.744 -4.698 1.00 0.00 H new ATOM 249 N PRO A 18 6.672 9.353 -1.084 1.00 0.00 N ATOM 250 CA PRO A 18 5.519 10.140 -1.531 1.00 0.00 C ATOM 251 C PRO A 18 5.824 11.632 -1.593 1.00 0.00 C ATOM 252 O PRO A 18 6.233 12.232 -0.599 1.00 0.00 O ATOM 253 CB PRO A 18 4.459 9.854 -0.464 1.00 0.00 C ATOM 254 CG PRO A 18 5.236 9.490 0.754 1.00 0.00 C ATOM 255 CD PRO A 18 6.472 8.788 0.262 1.00 0.00 C ATOM 0 HA PRO A 18 5.210 9.872 -2.541 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.830 10.727 -0.286 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.799 9.042 -0.770 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.495 10.377 1.331 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.654 8.842 1.409 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.328 8.980 0.910 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.334 7.707 0.228 1.00 0.00 H new ATOM 263 N GLN A 19 5.623 12.225 -2.765 1.00 0.00 N ATOM 264 CA GLN A 19 5.878 13.648 -2.955 1.00 0.00 C ATOM 265 C GLN A 19 4.911 14.489 -2.128 1.00 0.00 C ATOM 266 O GLN A 19 5.255 15.578 -1.671 1.00 0.00 O ATOM 267 CB GLN A 19 5.755 14.016 -4.435 1.00 0.00 C ATOM 268 CG GLN A 19 7.020 13.750 -5.235 1.00 0.00 C ATOM 269 CD GLN A 19 6.734 13.413 -6.685 1.00 0.00 C ATOM 270 OE1 GLN A 19 6.338 14.277 -7.468 1.00 0.00 O ATOM 271 NE2 GLN A 19 6.933 12.152 -7.051 1.00 0.00 N ATOM 0 H GLN A 19 5.284 11.742 -3.597 1.00 0.00 H new ATOM 0 HA GLN A 19 6.893 13.858 -2.618 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.932 13.452 -4.874 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.498 15.072 -4.518 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.665 14.628 -5.190 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.569 12.928 -4.776 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.262 11.469 -6.369 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.757 11.867 -8.014 1.00 0.00 H new ATOM 280 N ASN A 20 3.699 13.976 -1.940 1.00 0.00 N ATOM 281 CA ASN A 20 2.682 14.681 -1.169 1.00 0.00 C ATOM 282 C ASN A 20 2.146 13.801 -0.043 1.00 0.00 C ATOM 283 O ASN A 20 2.533 12.640 0.087 1.00 0.00 O ATOM 284 CB ASN A 20 1.534 15.119 -2.080 1.00 0.00 C ATOM 285 CG ASN A 20 2.006 15.471 -3.477 1.00 0.00 C ATOM 286 OD1 ASN A 20 2.570 16.542 -3.702 1.00 0.00 O ATOM 287 ND2 ASN A 20 1.777 14.569 -4.424 1.00 0.00 N ATOM 0 H ASN A 20 3.398 13.075 -2.311 1.00 0.00 H new ATOM 0 HA ASN A 20 3.143 15.564 -0.728 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.796 14.319 -2.140 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.034 15.982 -1.640 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.072 14.751 -5.383 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.306 13.694 -4.192 1.00 0.00 H new ATOM 294 N GLU A 21 1.254 14.363 0.767 1.00 0.00 N ATOM 295 CA GLU A 21 0.666 13.629 1.881 1.00 0.00 C ATOM 296 C GLU A 21 -0.385 12.640 1.386 1.00 0.00 C ATOM 297 O GLU A 21 -0.544 11.554 1.945 1.00 0.00 O ATOM 298 CB GLU A 21 0.037 14.599 2.884 1.00 0.00 C ATOM 299 CG GLU A 21 1.017 15.121 3.921 1.00 0.00 C ATOM 300 CD GLU A 21 0.325 15.652 5.162 1.00 0.00 C ATOM 301 OE1 GLU A 21 -0.088 16.830 5.152 1.00 0.00 O ATOM 302 OE2 GLU A 21 0.197 14.890 6.142 1.00 0.00 O ATOM 0 H GLU A 21 0.923 15.323 0.673 1.00 0.00 H new ATOM 0 HA GLU A 21 1.461 13.071 2.375 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.390 15.443 2.342 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.786 14.098 3.394 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.700 14.321 4.205 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.620 15.914 3.479 1.00 0.00 H new ATOM 309 N ASP A 22 -1.101 13.023 0.334 1.00 0.00 N ATOM 310 CA ASP A 22 -2.137 12.170 -0.237 1.00 0.00 C ATOM 311 C ASP A 22 -1.646 10.732 -0.367 1.00 0.00 C ATOM 312 O ASP A 22 -2.348 9.791 0.002 1.00 0.00 O ATOM 313 CB ASP A 22 -2.567 12.701 -1.605 1.00 0.00 C ATOM 314 CG ASP A 22 -3.928 12.182 -2.026 1.00 0.00 C ATOM 315 OD1 ASP A 22 -3.982 11.115 -2.671 1.00 0.00 O ATOM 316 OD2 ASP A 22 -4.939 12.844 -1.710 1.00 0.00 O ATOM 0 H ASP A 22 -0.983 13.918 -0.140 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.995 12.182 0.435 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.589 13.790 -1.578 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.826 12.416 -2.352 1.00 0.00 H new ATOM 321 N GLU A 23 -0.437 10.570 -0.895 1.00 0.00 N ATOM 322 CA GLU A 23 0.146 9.245 -1.076 1.00 0.00 C ATOM 323 C GLU A 23 0.705 8.713 0.241 1.00 0.00 C ATOM 324 O GLU A 23 1.306 9.455 1.018 1.00 0.00 O ATOM 325 CB GLU A 23 1.253 9.291 -2.131 1.00 0.00 C ATOM 326 CG GLU A 23 0.806 9.882 -3.457 1.00 0.00 C ATOM 327 CD GLU A 23 1.756 9.553 -4.593 1.00 0.00 C ATOM 328 OE1 GLU A 23 2.177 8.382 -4.694 1.00 0.00 O ATOM 329 OE2 GLU A 23 2.078 10.468 -5.380 1.00 0.00 O ATOM 0 H GLU A 23 0.158 11.339 -1.205 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.642 8.572 -1.415 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.087 9.877 -1.745 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.624 8.280 -2.300 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.188 9.508 -3.700 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.724 10.964 -3.359 1.00 0.00 H new ATOM 336 N LEU A 24 0.501 7.423 0.484 1.00 0.00 N ATOM 337 CA LEU A 24 0.983 6.789 1.707 1.00 0.00 C ATOM 338 C LEU A 24 2.421 6.308 1.540 1.00 0.00 C ATOM 339 O LEU A 24 2.774 5.721 0.518 1.00 0.00 O ATOM 340 CB LEU A 24 0.080 5.614 2.086 1.00 0.00 C ATOM 341 CG LEU A 24 0.100 5.200 3.557 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.534 6.277 4.423 1.00 0.00 C ATOM 343 CD2 LEU A 24 -0.615 3.870 3.747 1.00 0.00 C ATOM 0 H LEU A 24 0.005 6.795 -0.149 1.00 0.00 H new ATOM 0 HA LEU A 24 0.958 7.530 2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.945 5.867 1.814 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.366 4.752 1.483 1.00 0.00 H new ATOM 0 HG LEU A 24 1.138 5.078 3.866 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.511 5.965 5.467 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.021 7.208 4.310 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.568 6.431 4.113 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.591 3.591 4.800 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.651 3.964 3.420 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.116 3.101 3.157 1.00 0.00 H new ATOM 355 N GLU A 25 3.245 6.561 2.552 1.00 0.00 N ATOM 356 CA GLU A 25 4.644 6.151 2.517 1.00 0.00 C ATOM 357 C GLU A 25 4.795 4.691 2.935 1.00 0.00 C ATOM 358 O GLU A 25 3.969 4.157 3.676 1.00 0.00 O ATOM 359 CB GLU A 25 5.483 7.044 3.434 1.00 0.00 C ATOM 360 CG GLU A 25 6.969 7.018 3.117 1.00 0.00 C ATOM 361 CD GLU A 25 7.681 5.843 3.759 1.00 0.00 C ATOM 362 OE1 GLU A 25 7.151 5.299 4.751 1.00 0.00 O ATOM 363 OE2 GLU A 25 8.768 5.469 3.271 1.00 0.00 O ATOM 0 H GLU A 25 2.969 7.047 3.405 1.00 0.00 H new ATOM 0 HA GLU A 25 5.001 6.256 1.492 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.122 8.070 3.358 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.335 6.730 4.467 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.106 6.975 2.036 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.426 7.946 3.459 1.00 0.00 H new ATOM 370 N LEU A 26 5.854 4.051 2.453 1.00 0.00 N ATOM 371 CA LEU A 26 6.114 2.652 2.775 1.00 0.00 C ATOM 372 C LEU A 26 7.590 2.431 3.093 1.00 0.00 C ATOM 373 O LEU A 26 8.462 3.089 2.525 1.00 0.00 O ATOM 374 CB LEU A 26 5.691 1.753 1.612 1.00 0.00 C ATOM 375 CG LEU A 26 4.245 1.905 1.138 1.00 0.00 C ATOM 376 CD1 LEU A 26 4.035 1.170 -0.177 1.00 0.00 C ATOM 377 CD2 LEU A 26 3.280 1.392 2.197 1.00 0.00 C ATOM 0 H LEU A 26 6.547 4.478 1.838 1.00 0.00 H new ATOM 0 HA LEU A 26 5.529 2.393 3.657 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.352 1.950 0.768 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.849 0.715 1.905 1.00 0.00 H new ATOM 0 HG LEU A 26 4.045 2.964 0.975 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.001 1.289 -0.499 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.701 1.583 -0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.253 0.111 -0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.256 1.508 1.843 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.480 0.338 2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.412 1.962 3.117 1.00 0.00 H new ATOM 389 N ARG A 27 7.861 1.500 4.001 1.00 0.00 N ATOM 390 CA ARG A 27 9.231 1.192 4.393 1.00 0.00 C ATOM 391 C ARG A 27 9.536 -0.289 4.186 1.00 0.00 C ATOM 392 O ARG A 27 8.773 -1.155 4.613 1.00 0.00 O ATOM 393 CB ARG A 27 9.463 1.571 5.857 1.00 0.00 C ATOM 394 CG ARG A 27 10.908 1.920 6.174 1.00 0.00 C ATOM 395 CD ARG A 27 11.131 2.063 7.672 1.00 0.00 C ATOM 396 NE ARG A 27 11.472 0.789 8.298 1.00 0.00 N ATOM 397 CZ ARG A 27 12.661 0.208 8.183 1.00 0.00 C ATOM 398 NH1 ARG A 27 13.618 0.785 7.469 1.00 0.00 N ATOM 399 NH2 ARG A 27 12.896 -0.952 8.783 1.00 0.00 N ATOM 0 H ARG A 27 7.150 0.946 4.479 1.00 0.00 H new ATOM 0 HA ARG A 27 9.902 1.775 3.763 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.829 2.421 6.108 1.00 0.00 H new ATOM 0 HB3 ARG A 27 9.151 0.742 6.492 1.00 0.00 H new ATOM 0 HG2 ARG A 27 11.566 1.145 5.779 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.177 2.851 5.675 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.931 2.781 7.853 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.230 2.465 8.136 1.00 0.00 H new ATOM 0 HE ARG A 27 10.758 0.319 8.854 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.442 1.677 7.007 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.530 0.337 7.382 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.163 -1.399 9.334 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.810 -1.397 8.694 1.00 0.00 H new ATOM 413 N GLU A 28 10.656 -0.571 3.526 1.00 0.00 N ATOM 414 CA GLU A 28 11.059 -1.947 3.262 1.00 0.00 C ATOM 415 C GLU A 28 10.885 -2.814 4.505 1.00 0.00 C ATOM 416 O GLU A 28 11.642 -2.697 5.468 1.00 0.00 O ATOM 417 CB GLU A 28 12.516 -1.993 2.794 1.00 0.00 C ATOM 418 CG GLU A 28 12.933 -3.344 2.238 1.00 0.00 C ATOM 419 CD GLU A 28 14.440 -3.509 2.175 1.00 0.00 C ATOM 420 OE1 GLU A 28 15.040 -3.087 1.164 1.00 0.00 O ATOM 421 OE2 GLU A 28 15.018 -4.058 3.136 1.00 0.00 O ATOM 0 H GLU A 28 11.299 0.134 3.165 1.00 0.00 H new ATOM 0 HA GLU A 28 10.418 -2.342 2.474 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.667 -1.232 2.029 1.00 0.00 H new ATOM 0 HB3 GLU A 28 13.166 -1.737 3.631 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.510 -4.134 2.858 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.516 -3.466 1.238 1.00 0.00 H new ATOM 428 N GLY A 29 9.880 -3.684 4.477 1.00 0.00 N ATOM 429 CA GLY A 29 9.623 -4.557 5.607 1.00 0.00 C ATOM 430 C GLY A 29 8.561 -4.005 6.537 1.00 0.00 C ATOM 431 O GLY A 29 8.663 -4.140 7.756 1.00 0.00 O ATOM 0 H GLY A 29 9.239 -3.800 3.692 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.309 -5.535 5.242 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.548 -4.706 6.164 1.00 0.00 H new ATOM 435 N ASP A 30 7.539 -3.381 5.961 1.00 0.00 N ATOM 436 CA ASP A 30 6.454 -2.805 6.747 1.00 0.00 C ATOM 437 C ASP A 30 5.110 -3.394 6.330 1.00 0.00 C ATOM 438 O ASP A 30 4.886 -3.683 5.154 1.00 0.00 O ATOM 439 CB ASP A 30 6.430 -1.284 6.586 1.00 0.00 C ATOM 440 CG ASP A 30 7.364 -0.585 7.555 1.00 0.00 C ATOM 441 OD1 ASP A 30 8.501 -1.067 7.736 1.00 0.00 O ATOM 442 OD2 ASP A 30 6.956 0.445 8.131 1.00 0.00 O ATOM 0 H ASP A 30 7.439 -3.261 4.953 1.00 0.00 H new ATOM 0 HA ASP A 30 6.628 -3.049 7.795 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.710 -1.025 5.565 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.414 -0.921 6.740 1.00 0.00 H new ATOM 447 N ARG A 31 4.220 -3.570 7.301 1.00 0.00 N ATOM 448 CA ARG A 31 2.899 -4.127 7.036 1.00 0.00 C ATOM 449 C ARG A 31 1.936 -3.041 6.566 1.00 0.00 C ATOM 450 O ARG A 31 2.020 -1.892 7.000 1.00 0.00 O ATOM 451 CB ARG A 31 2.347 -4.806 8.290 1.00 0.00 C ATOM 452 CG ARG A 31 3.122 -6.047 8.703 1.00 0.00 C ATOM 453 CD ARG A 31 2.828 -7.220 7.781 1.00 0.00 C ATOM 454 NE ARG A 31 1.648 -7.968 8.206 1.00 0.00 N ATOM 455 CZ ARG A 31 1.607 -8.714 9.304 1.00 0.00 C ATOM 456 NH1 ARG A 31 2.675 -8.810 10.084 1.00 0.00 N ATOM 457 NH2 ARG A 31 0.496 -9.365 9.624 1.00 0.00 N ATOM 0 H ARG A 31 4.390 -3.335 8.279 1.00 0.00 H new ATOM 0 HA ARG A 31 2.997 -4.869 6.244 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.356 -4.092 9.113 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.306 -5.079 8.117 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.190 -5.831 8.690 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.864 -6.314 9.728 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.679 -6.854 6.765 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.690 -7.886 7.756 1.00 0.00 H new ATOM 0 HE ARG A 31 0.809 -7.915 7.628 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.530 -8.310 9.841 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.641 -9.384 10.927 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.328 -9.293 9.026 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.465 -9.938 10.467 1.00 0.00 H new ATOM 471 N VAL A 32 1.021 -3.413 5.676 1.00 0.00 N ATOM 472 CA VAL A 32 0.041 -2.471 5.147 1.00 0.00 C ATOM 473 C VAL A 32 -1.367 -3.052 5.209 1.00 0.00 C ATOM 474 O VAL A 32 -1.552 -4.267 5.142 1.00 0.00 O ATOM 475 CB VAL A 32 0.363 -2.085 3.691 1.00 0.00 C ATOM 476 CG1 VAL A 32 -0.502 -0.916 3.246 1.00 0.00 C ATOM 477 CG2 VAL A 32 1.840 -1.753 3.542 1.00 0.00 C ATOM 0 H VAL A 32 0.938 -4.360 5.306 1.00 0.00 H new ATOM 0 HA VAL A 32 0.090 -1.578 5.770 1.00 0.00 H new ATOM 0 HB VAL A 32 0.139 -2.937 3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.261 -0.657 2.215 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.554 -1.195 3.314 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.312 -0.057 3.890 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.050 -1.483 2.507 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.092 -0.917 4.194 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.438 -2.622 3.818 1.00 0.00 H new ATOM 487 N ASP A 33 -2.357 -2.175 5.335 1.00 0.00 N ATOM 488 CA ASP A 33 -3.750 -2.600 5.404 1.00 0.00 C ATOM 489 C ASP A 33 -4.533 -2.092 4.197 1.00 0.00 C ATOM 490 O ASP A 33 -5.170 -1.040 4.254 1.00 0.00 O ATOM 491 CB ASP A 33 -4.397 -2.095 6.695 1.00 0.00 C ATOM 492 CG ASP A 33 -5.494 -3.016 7.191 1.00 0.00 C ATOM 493 OD1 ASP A 33 -5.167 -4.108 7.702 1.00 0.00 O ATOM 494 OD2 ASP A 33 -6.680 -2.644 7.069 1.00 0.00 O ATOM 0 H ASP A 33 -2.221 -1.166 5.391 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.772 -3.690 5.398 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.633 -1.996 7.466 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.810 -1.101 6.526 1.00 0.00 H new ATOM 499 N VAL A 34 -4.480 -2.846 3.103 1.00 0.00 N ATOM 500 CA VAL A 34 -5.184 -2.473 1.882 1.00 0.00 C ATOM 501 C VAL A 34 -6.694 -2.571 2.067 1.00 0.00 C ATOM 502 O VAL A 34 -7.203 -3.565 2.586 1.00 0.00 O ATOM 503 CB VAL A 34 -4.763 -3.364 0.698 1.00 0.00 C ATOM 504 CG1 VAL A 34 -5.777 -3.263 -0.432 1.00 0.00 C ATOM 505 CG2 VAL A 34 -3.373 -2.982 0.213 1.00 0.00 C ATOM 0 H VAL A 34 -3.957 -3.719 3.038 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.915 -1.440 1.663 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.733 -4.400 1.037 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.464 -3.899 -1.260 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.754 -3.588 -0.074 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.841 -2.229 -0.772 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.091 -3.621 -0.624 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.374 -1.941 -0.110 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.657 -3.110 1.025 1.00 0.00 H new ATOM 515 N MET A 35 -7.406 -1.535 1.637 1.00 0.00 N ATOM 516 CA MET A 35 -8.859 -1.505 1.753 1.00 0.00 C ATOM 517 C MET A 35 -9.516 -1.598 0.380 1.00 0.00 C ATOM 518 O MET A 35 -10.422 -2.404 0.169 1.00 0.00 O ATOM 519 CB MET A 35 -9.310 -0.226 2.462 1.00 0.00 C ATOM 520 CG MET A 35 -8.408 0.178 3.617 1.00 0.00 C ATOM 521 SD MET A 35 -8.900 -0.576 5.179 1.00 0.00 S ATOM 522 CE MET A 35 -7.783 0.241 6.316 1.00 0.00 C ATOM 0 H MET A 35 -7.000 -0.705 1.205 1.00 0.00 H new ATOM 0 HA MET A 35 -9.169 -2.367 2.344 1.00 0.00 H new ATOM 0 HB2 MET A 35 -9.346 0.588 1.738 1.00 0.00 H new ATOM 0 HB3 MET A 35 -10.324 -0.366 2.835 1.00 0.00 H new ATOM 0 HG2 MET A 35 -7.381 -0.107 3.388 1.00 0.00 H new ATOM 0 HG3 MET A 35 -8.422 1.263 3.721 1.00 0.00 H new ATOM 0 HE1 MET A 35 -7.916 -0.172 7.316 1.00 0.00 H new ATOM 0 HE2 MET A 35 -6.754 0.083 5.992 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.998 1.309 6.333 1.00 0.00 H new ATOM 532 N GLN A 36 -9.054 -0.768 -0.550 1.00 0.00 N ATOM 533 CA GLN A 36 -9.599 -0.757 -1.902 1.00 0.00 C ATOM 534 C GLN A 36 -8.516 -1.076 -2.928 1.00 0.00 C ATOM 535 O GLN A 36 -7.328 -1.079 -2.608 1.00 0.00 O ATOM 536 CB GLN A 36 -10.225 0.604 -2.211 1.00 0.00 C ATOM 537 CG GLN A 36 -10.873 0.678 -3.585 1.00 0.00 C ATOM 538 CD GLN A 36 -11.605 1.985 -3.815 1.00 0.00 C ATOM 539 OE1 GLN A 36 -11.144 3.050 -3.403 1.00 0.00 O ATOM 540 NE2 GLN A 36 -12.754 1.912 -4.477 1.00 0.00 N ATOM 0 H GLN A 36 -8.304 -0.095 -0.392 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.369 -1.526 -1.962 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -10.974 0.831 -1.452 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.456 1.373 -2.139 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.107 0.555 -4.351 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.572 -0.150 -3.698 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -13.100 1.009 -4.801 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.291 2.759 -4.662 1.00 0.00 H new ATOM 549 N GLN A 37 -8.936 -1.344 -4.160 1.00 0.00 N ATOM 550 CA GLN A 37 -8.001 -1.665 -5.232 1.00 0.00 C ATOM 551 C GLN A 37 -8.392 -0.959 -6.526 1.00 0.00 C ATOM 552 O GLN A 37 -9.531 -1.064 -6.982 1.00 0.00 O ATOM 553 CB GLN A 37 -7.951 -3.178 -5.458 1.00 0.00 C ATOM 554 CG GLN A 37 -7.814 -3.980 -4.174 1.00 0.00 C ATOM 555 CD GLN A 37 -7.642 -5.465 -4.429 1.00 0.00 C ATOM 556 OE1 GLN A 37 -6.795 -5.876 -5.221 1.00 0.00 O ATOM 557 NE2 GLN A 37 -8.449 -6.278 -3.757 1.00 0.00 N ATOM 0 H GLN A 37 -9.917 -1.345 -4.441 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.012 -1.316 -4.934 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.858 -3.490 -5.976 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.112 -3.412 -6.114 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.958 -3.611 -3.609 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.697 -3.821 -3.555 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.137 -5.893 -3.110 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.381 -7.287 -3.888 1.00 0.00 H new ATOM 566 N CYS A 38 -7.441 -0.240 -7.112 1.00 0.00 N ATOM 567 CA CYS A 38 -7.687 0.485 -8.354 1.00 0.00 C ATOM 568 C CYS A 38 -7.436 -0.408 -9.564 1.00 0.00 C ATOM 569 O CYS A 38 -6.578 -1.290 -9.530 1.00 0.00 O ATOM 570 CB CYS A 38 -6.798 1.727 -8.428 1.00 0.00 C ATOM 571 SG CYS A 38 -7.475 3.060 -9.444 1.00 0.00 S ATOM 0 H CYS A 38 -6.493 -0.143 -6.748 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.732 0.794 -8.365 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.632 2.103 -7.418 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.824 1.441 -8.825 1.00 0.00 H new ATOM 0 HG CYS A 38 -7.236 2.814 -10.698 1.00 0.00 H new ATOM 577 N ASP A 39 -8.192 -0.175 -10.631 1.00 0.00 N ATOM 578 CA ASP A 39 -8.052 -0.959 -11.853 1.00 0.00 C ATOM 579 C ASP A 39 -6.838 -0.502 -12.656 1.00 0.00 C ATOM 580 O ASP A 39 -6.548 -1.043 -13.724 1.00 0.00 O ATOM 581 CB ASP A 39 -9.316 -0.844 -12.706 1.00 0.00 C ATOM 582 CG ASP A 39 -10.583 -0.924 -11.877 1.00 0.00 C ATOM 583 OD1 ASP A 39 -11.050 -2.052 -11.614 1.00 0.00 O ATOM 584 OD2 ASP A 39 -11.106 0.142 -11.490 1.00 0.00 O ATOM 0 H ASP A 39 -8.908 0.550 -10.675 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.907 -2.002 -11.571 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.300 0.101 -13.249 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -9.322 -1.640 -13.451 1.00 0.00 H new ATOM 589 N ASP A 40 -6.134 0.498 -12.137 1.00 0.00 N ATOM 590 CA ASP A 40 -4.952 1.029 -12.806 1.00 0.00 C ATOM 591 C ASP A 40 -3.705 0.243 -12.411 1.00 0.00 C ATOM 592 O ASP A 40 -2.772 0.102 -13.200 1.00 0.00 O ATOM 593 CB ASP A 40 -4.767 2.508 -12.464 1.00 0.00 C ATOM 594 CG ASP A 40 -5.889 3.372 -13.007 1.00 0.00 C ATOM 595 OD1 ASP A 40 -7.046 2.902 -13.020 1.00 0.00 O ATOM 596 OD2 ASP A 40 -5.610 4.518 -13.419 1.00 0.00 O ATOM 0 H ASP A 40 -6.361 0.957 -11.255 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.098 0.928 -13.882 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.714 2.624 -11.381 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.816 2.855 -12.868 1.00 0.00 H new ATOM 601 N GLY A 41 -3.697 -0.265 -11.182 1.00 0.00 N ATOM 602 CA GLY A 41 -2.560 -1.029 -10.703 1.00 0.00 C ATOM 603 C GLY A 41 -2.025 -0.507 -9.384 1.00 0.00 C ATOM 604 O GLY A 41 -0.890 -0.799 -9.008 1.00 0.00 O ATOM 0 H GLY A 41 -4.457 -0.161 -10.510 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.851 -2.073 -10.586 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.767 -1.001 -11.450 1.00 0.00 H new ATOM 608 N TRP A 42 -2.843 0.268 -8.681 1.00 0.00 N ATOM 609 CA TRP A 42 -2.445 0.833 -7.397 1.00 0.00 C ATOM 610 C TRP A 42 -3.275 0.244 -6.262 1.00 0.00 C ATOM 611 O TRP A 42 -4.283 -0.421 -6.498 1.00 0.00 O ATOM 612 CB TRP A 42 -2.595 2.355 -7.418 1.00 0.00 C ATOM 613 CG TRP A 42 -1.391 3.063 -7.962 1.00 0.00 C ATOM 614 CD1 TRP A 42 -0.793 2.852 -9.172 1.00 0.00 C ATOM 615 CD2 TRP A 42 -0.638 4.094 -7.315 1.00 0.00 C ATOM 616 NE1 TRP A 42 0.286 3.691 -9.315 1.00 0.00 N ATOM 617 CE2 TRP A 42 0.402 4.463 -8.190 1.00 0.00 C ATOM 618 CE3 TRP A 42 -0.742 4.744 -6.082 1.00 0.00 C ATOM 619 CZ2 TRP A 42 1.330 5.450 -7.869 1.00 0.00 C ATOM 620 CZ3 TRP A 42 0.179 5.723 -5.764 1.00 0.00 C ATOM 621 CH2 TRP A 42 1.204 6.069 -6.655 1.00 0.00 C ATOM 0 H TRP A 42 -3.786 0.519 -8.978 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.399 0.580 -7.226 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.465 2.619 -8.019 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.788 2.708 -6.405 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.120 2.132 -9.908 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.901 3.732 -10.128 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -1.529 4.485 -5.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.121 5.718 -8.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.108 6.230 -4.813 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.908 6.839 -6.378 1.00 0.00 H new ATOM 632 N PHE A 43 -2.844 0.493 -5.029 1.00 0.00 N ATOM 633 CA PHE A 43 -3.548 -0.014 -3.857 1.00 0.00 C ATOM 634 C PHE A 43 -3.767 1.095 -2.833 1.00 0.00 C ATOM 635 O PHE A 43 -2.840 1.824 -2.482 1.00 0.00 O ATOM 636 CB PHE A 43 -2.762 -1.163 -3.221 1.00 0.00 C ATOM 637 CG PHE A 43 -2.810 -2.435 -4.018 1.00 0.00 C ATOM 638 CD1 PHE A 43 -4.009 -2.902 -4.532 1.00 0.00 C ATOM 639 CD2 PHE A 43 -1.656 -3.166 -4.253 1.00 0.00 C ATOM 640 CE1 PHE A 43 -4.057 -4.072 -5.266 1.00 0.00 C ATOM 641 CE2 PHE A 43 -1.698 -4.336 -4.986 1.00 0.00 C ATOM 642 CZ PHE A 43 -2.900 -4.791 -5.492 1.00 0.00 C ATOM 0 H PHE A 43 -2.011 1.042 -4.816 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.521 -0.384 -4.180 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.722 -0.858 -3.100 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.156 -1.354 -2.223 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.917 -2.345 -4.357 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.713 -2.817 -3.858 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.998 -4.423 -5.662 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.791 -4.895 -5.163 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.935 -5.707 -6.063 1.00 0.00 H new ATOM 652 N VAL A 44 -5.002 1.216 -2.356 1.00 0.00 N ATOM 653 CA VAL A 44 -5.345 2.235 -1.371 1.00 0.00 C ATOM 654 C VAL A 44 -5.680 1.607 -0.023 1.00 0.00 C ATOM 655 O VAL A 44 -6.587 0.782 0.081 1.00 0.00 O ATOM 656 CB VAL A 44 -6.540 3.088 -1.839 1.00 0.00 C ATOM 657 CG1 VAL A 44 -6.890 4.135 -0.792 1.00 0.00 C ATOM 658 CG2 VAL A 44 -6.236 3.741 -3.178 1.00 0.00 C ATOM 0 H VAL A 44 -5.782 0.621 -2.636 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.470 2.876 -1.262 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.403 2.435 -1.968 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -7.736 4.728 -1.139 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.153 3.641 0.143 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.032 4.787 -0.629 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.091 4.339 -3.493 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -5.360 4.383 -3.079 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.039 2.970 -3.923 1.00 0.00 H new ATOM 668 N GLY A 45 -4.940 2.002 1.008 1.00 0.00 N ATOM 669 CA GLY A 45 -5.174 1.468 2.337 1.00 0.00 C ATOM 670 C GLY A 45 -4.573 2.336 3.425 1.00 0.00 C ATOM 671 O GLY A 45 -4.476 3.554 3.276 1.00 0.00 O ATOM 0 H GLY A 45 -4.183 2.682 0.947 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.247 1.373 2.503 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.752 0.465 2.402 1.00 0.00 H new ATOM 675 N VAL A 46 -4.169 1.708 4.525 1.00 0.00 N ATOM 676 CA VAL A 46 -3.575 2.430 5.643 1.00 0.00 C ATOM 677 C VAL A 46 -2.255 1.797 6.068 1.00 0.00 C ATOM 678 O VAL A 46 -2.114 0.574 6.071 1.00 0.00 O ATOM 679 CB VAL A 46 -4.525 2.470 6.855 1.00 0.00 C ATOM 680 CG1 VAL A 46 -3.779 2.912 8.104 1.00 0.00 C ATOM 681 CG2 VAL A 46 -5.706 3.388 6.575 1.00 0.00 C ATOM 0 H VAL A 46 -4.243 0.700 4.665 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.393 3.448 5.299 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.909 1.465 7.028 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.466 2.934 8.950 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.970 2.211 8.312 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.365 3.908 7.947 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.367 3.405 7.441 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.344 4.396 6.376 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.254 3.021 5.707 1.00 0.00 H new ATOM 691 N SER A 47 -1.289 2.638 6.425 1.00 0.00 N ATOM 692 CA SER A 47 0.022 2.160 6.849 1.00 0.00 C ATOM 693 C SER A 47 -0.025 1.643 8.283 1.00 0.00 C ATOM 694 O SER A 47 -0.837 2.095 9.091 1.00 0.00 O ATOM 695 CB SER A 47 1.058 3.280 6.732 1.00 0.00 C ATOM 696 OG SER A 47 2.362 2.752 6.562 1.00 0.00 O ATOM 0 H SER A 47 -1.390 3.653 6.429 1.00 0.00 H new ATOM 0 HA SER A 47 0.310 1.337 6.195 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.810 3.923 5.888 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.028 3.903 7.626 1.00 0.00 H new ATOM 0 HG SER A 47 3.006 3.487 6.488 1.00 0.00 H new ATOM 702 N ARG A 48 0.851 0.693 8.592 1.00 0.00 N ATOM 703 CA ARG A 48 0.910 0.113 9.929 1.00 0.00 C ATOM 704 C ARG A 48 2.092 0.673 10.713 1.00 0.00 C ATOM 705 O ARG A 48 2.585 0.042 11.648 1.00 0.00 O ATOM 706 CB ARG A 48 1.017 -1.410 9.842 1.00 0.00 C ATOM 707 CG ARG A 48 -0.234 -2.079 9.296 1.00 0.00 C ATOM 708 CD ARG A 48 -1.310 -2.204 10.363 1.00 0.00 C ATOM 709 NE ARG A 48 -0.804 -2.837 11.578 1.00 0.00 N ATOM 710 CZ ARG A 48 -1.490 -2.899 12.714 1.00 0.00 C ATOM 711 NH1 ARG A 48 -2.703 -2.370 12.790 1.00 0.00 N ATOM 712 NH2 ARG A 48 -0.962 -3.491 13.778 1.00 0.00 N ATOM 0 H ARG A 48 1.530 0.308 7.935 1.00 0.00 H new ATOM 0 HA ARG A 48 -0.008 0.377 10.453 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.864 -1.670 9.208 1.00 0.00 H new ATOM 0 HB3 ARG A 48 1.228 -1.808 10.835 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -0.619 -1.502 8.455 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.018 -3.068 8.914 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.698 -1.214 10.604 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.144 -2.786 9.971 1.00 0.00 H new ATOM 0 HE ARG A 48 0.126 -3.254 11.553 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -3.112 -1.914 11.975 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -3.227 -2.419 13.664 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.029 -3.899 13.724 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.490 -3.538 14.650 1.00 0.00 H new ATOM 726 N ARG A 49 2.543 1.862 10.326 1.00 0.00 N ATOM 727 CA ARG A 49 3.669 2.506 10.992 1.00 0.00 C ATOM 728 C ARG A 49 3.327 3.945 11.367 1.00 0.00 C ATOM 729 O ARG A 49 3.719 4.432 12.428 1.00 0.00 O ATOM 730 CB ARG A 49 4.904 2.483 10.089 1.00 0.00 C ATOM 731 CG ARG A 49 6.087 3.252 10.656 1.00 0.00 C ATOM 732 CD ARG A 49 7.384 2.870 9.960 1.00 0.00 C ATOM 733 NE ARG A 49 8.016 1.709 10.579 1.00 0.00 N ATOM 734 CZ ARG A 49 8.535 1.719 11.802 1.00 0.00 C ATOM 735 NH1 ARG A 49 8.496 2.824 12.533 1.00 0.00 N ATOM 736 NH2 ARG A 49 9.094 0.621 12.296 1.00 0.00 N ATOM 0 H ARG A 49 2.146 2.399 9.555 1.00 0.00 H new ATOM 0 HA ARG A 49 3.885 1.952 11.905 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.201 1.448 9.920 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.641 2.901 9.117 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.914 4.322 10.544 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.174 3.053 11.724 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.183 2.656 8.910 1.00 0.00 H new ATOM 0 HD3 ARG A 49 8.072 3.715 9.987 1.00 0.00 H new ATOM 0 HE ARG A 49 8.062 0.842 10.043 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.067 3.669 12.157 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.895 2.829 13.472 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.125 -0.231 11.737 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.492 0.630 13.235 1.00 0.00 H new ATOM 750 N THR A 50 2.594 4.623 10.489 1.00 0.00 N ATOM 751 CA THR A 50 2.201 6.006 10.727 1.00 0.00 C ATOM 752 C THR A 50 0.690 6.128 10.885 1.00 0.00 C ATOM 753 O THR A 50 0.168 7.219 11.116 1.00 0.00 O ATOM 754 CB THR A 50 2.662 6.926 9.581 1.00 0.00 C ATOM 755 OG1 THR A 50 2.228 6.397 8.323 1.00 0.00 O ATOM 756 CG2 THR A 50 4.176 7.072 9.580 1.00 0.00 C ATOM 0 H THR A 50 2.261 4.236 9.606 1.00 0.00 H new ATOM 0 HA THR A 50 2.687 6.318 11.651 1.00 0.00 H new ATOM 0 HB THR A 50 2.218 7.910 9.734 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.524 6.989 7.600 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.478 7.726 8.762 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.501 7.502 10.527 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.636 6.092 9.450 1.00 0.00 H new ATOM 764 N GLN A 51 -0.007 5.003 10.760 1.00 0.00 N ATOM 765 CA GLN A 51 -1.459 4.986 10.889 1.00 0.00 C ATOM 766 C GLN A 51 -2.098 6.038 9.988 1.00 0.00 C ATOM 767 O GLN A 51 -3.143 6.601 10.317 1.00 0.00 O ATOM 768 CB GLN A 51 -1.866 5.229 12.343 1.00 0.00 C ATOM 769 CG GLN A 51 -1.244 4.245 13.321 1.00 0.00 C ATOM 770 CD GLN A 51 -1.897 4.289 14.688 1.00 0.00 C ATOM 771 OE1 GLN A 51 -1.637 5.192 15.484 1.00 0.00 O ATOM 772 NE2 GLN A 51 -2.750 3.311 14.969 1.00 0.00 N ATOM 0 H GLN A 51 0.410 4.092 10.570 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.814 4.003 10.579 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.580 6.241 12.627 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.952 5.171 12.422 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.325 3.236 12.916 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.181 4.463 13.423 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.936 2.583 14.280 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.219 3.288 15.874 1.00 0.00 H new ATOM 781 N LYS A 52 -1.464 6.300 8.850 1.00 0.00 N ATOM 782 CA LYS A 52 -1.970 7.283 7.900 1.00 0.00 C ATOM 783 C LYS A 52 -2.741 6.604 6.772 1.00 0.00 C ATOM 784 O LYS A 52 -2.550 5.418 6.504 1.00 0.00 O ATOM 785 CB LYS A 52 -0.816 8.104 7.321 1.00 0.00 C ATOM 786 CG LYS A 52 -0.196 9.069 8.317 1.00 0.00 C ATOM 787 CD LYS A 52 -1.044 10.319 8.483 1.00 0.00 C ATOM 788 CE LYS A 52 -0.878 10.924 9.869 1.00 0.00 C ATOM 789 NZ LYS A 52 0.285 11.853 9.933 1.00 0.00 N ATOM 0 H LYS A 52 -0.598 5.844 8.563 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.650 7.948 8.432 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.045 7.425 6.957 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.177 8.666 6.460 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.082 8.575 9.282 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.803 9.348 7.982 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.763 11.053 7.728 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.093 10.074 8.315 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.787 11.460 10.142 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.746 10.126 10.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.364 12.244 10.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.156 11.336 9.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.148 12.628 9.254 1.00 0.00 H new ATOM 803 N PHE A 53 -3.610 7.364 6.115 1.00 0.00 N ATOM 804 CA PHE A 53 -4.409 6.835 5.015 1.00 0.00 C ATOM 805 C PHE A 53 -4.081 7.554 3.710 1.00 0.00 C ATOM 806 O PHE A 53 -3.918 8.773 3.684 1.00 0.00 O ATOM 807 CB PHE A 53 -5.901 6.975 5.327 1.00 0.00 C ATOM 808 CG PHE A 53 -6.787 6.256 4.352 1.00 0.00 C ATOM 809 CD1 PHE A 53 -6.838 6.646 3.023 1.00 0.00 C ATOM 810 CD2 PHE A 53 -7.570 5.189 4.762 1.00 0.00 C ATOM 811 CE1 PHE A 53 -7.653 5.987 2.123 1.00 0.00 C ATOM 812 CE2 PHE A 53 -8.388 4.526 3.867 1.00 0.00 C ATOM 813 CZ PHE A 53 -8.428 4.924 2.545 1.00 0.00 C ATOM 0 H PHE A 53 -3.779 8.348 6.325 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.167 5.779 4.898 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -6.092 6.592 6.330 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.165 8.033 5.334 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.233 7.475 2.687 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.541 4.871 5.794 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.684 6.302 1.091 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.995 3.698 4.201 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.064 4.405 1.843 1.00 0.00 H new ATOM 823 N GLY A 54 -3.987 6.788 2.627 1.00 0.00 N ATOM 824 CA GLY A 54 -3.678 7.368 1.333 1.00 0.00 C ATOM 825 C GLY A 54 -3.576 6.324 0.239 1.00 0.00 C ATOM 826 O GLY A 54 -4.069 5.205 0.389 1.00 0.00 O ATOM 0 H GLY A 54 -4.119 5.777 2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.449 8.092 1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -2.737 7.914 1.399 1.00 0.00 H new ATOM 830 N THR A 55 -2.935 6.688 -0.867 1.00 0.00 N ATOM 831 CA THR A 55 -2.773 5.776 -1.992 1.00 0.00 C ATOM 832 C THR A 55 -1.299 5.576 -2.329 1.00 0.00 C ATOM 833 O THR A 55 -0.511 6.522 -2.298 1.00 0.00 O ATOM 834 CB THR A 55 -3.509 6.290 -3.243 1.00 0.00 C ATOM 835 OG1 THR A 55 -3.343 5.365 -4.324 1.00 0.00 O ATOM 836 CG2 THR A 55 -2.985 7.658 -3.655 1.00 0.00 C ATOM 0 H THR A 55 -2.519 7.609 -1.008 1.00 0.00 H new ATOM 0 HA THR A 55 -3.207 4.823 -1.691 1.00 0.00 H new ATOM 0 HB THR A 55 -4.568 6.381 -3.003 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.815 5.698 -5.115 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.520 8.001 -4.541 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.139 8.367 -2.841 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.920 7.588 -3.878 1.00 0.00 H new ATOM 844 N PHE A 56 -0.934 4.340 -2.652 1.00 0.00 N ATOM 845 CA PHE A 56 0.446 4.016 -2.995 1.00 0.00 C ATOM 846 C PHE A 56 0.500 2.980 -4.114 1.00 0.00 C ATOM 847 O PHE A 56 -0.440 2.215 -4.331 1.00 0.00 O ATOM 848 CB PHE A 56 1.191 3.495 -1.765 1.00 0.00 C ATOM 849 CG PHE A 56 0.396 2.511 -0.955 1.00 0.00 C ATOM 850 CD1 PHE A 56 -0.576 2.949 -0.069 1.00 0.00 C ATOM 851 CD2 PHE A 56 0.620 1.150 -1.079 1.00 0.00 C ATOM 852 CE1 PHE A 56 -1.310 2.046 0.678 1.00 0.00 C ATOM 853 CE2 PHE A 56 -0.112 0.243 -0.336 1.00 0.00 C ATOM 854 CZ PHE A 56 -1.077 0.692 0.545 1.00 0.00 C ATOM 0 H PHE A 56 -1.574 3.546 -2.683 1.00 0.00 H new ATOM 0 HA PHE A 56 0.930 4.928 -3.345 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.120 3.023 -2.086 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.464 4.339 -1.131 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.762 4.007 0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.375 0.793 -1.764 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.065 2.400 1.365 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.070 -0.816 -0.444 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.648 -0.015 1.128 1.00 0.00 H new ATOM 864 N PRO A 57 1.626 2.953 -4.842 1.00 0.00 N ATOM 865 CA PRO A 57 1.830 2.016 -5.950 1.00 0.00 C ATOM 866 C PRO A 57 1.990 0.577 -5.471 1.00 0.00 C ATOM 867 O PRO A 57 2.974 0.237 -4.816 1.00 0.00 O ATOM 868 CB PRO A 57 3.125 2.510 -6.600 1.00 0.00 C ATOM 869 CG PRO A 57 3.848 3.220 -5.508 1.00 0.00 C ATOM 870 CD PRO A 57 2.787 3.836 -4.639 1.00 0.00 C ATOM 0 HA PRO A 57 0.977 1.997 -6.628 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.714 1.680 -6.991 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.919 3.177 -7.437 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.467 2.529 -4.936 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.513 3.983 -5.912 1.00 0.00 H new ATOM 0 HD2 PRO A 57 3.091 3.866 -3.593 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.569 4.862 -4.937 1.00 0.00 H new ATOM 878 N GLY A 58 1.015 -0.264 -5.802 1.00 0.00 N ATOM 879 CA GLY A 58 1.067 -1.657 -5.397 1.00 0.00 C ATOM 880 C GLY A 58 2.343 -2.343 -5.844 1.00 0.00 C ATOM 881 O GLY A 58 2.723 -3.378 -5.299 1.00 0.00 O ATOM 0 H GLY A 58 0.190 -0.006 -6.343 1.00 0.00 H new ATOM 0 HA2 GLY A 58 0.985 -1.720 -4.312 1.00 0.00 H new ATOM 0 HA3 GLY A 58 0.209 -2.185 -5.813 1.00 0.00 H new ATOM 885 N ASN A 59 3.004 -1.766 -6.842 1.00 0.00 N ATOM 886 CA ASN A 59 4.244 -2.331 -7.365 1.00 0.00 C ATOM 887 C ASN A 59 5.329 -2.347 -6.292 1.00 0.00 C ATOM 888 O ASN A 59 6.366 -2.990 -6.454 1.00 0.00 O ATOM 889 CB ASN A 59 4.721 -1.530 -8.578 1.00 0.00 C ATOM 890 CG ASN A 59 3.598 -1.231 -9.552 1.00 0.00 C ATOM 891 OD1 ASN A 59 3.423 -1.932 -10.549 1.00 0.00 O ATOM 892 ND2 ASN A 59 2.831 -0.185 -9.268 1.00 0.00 N ATOM 0 H ASN A 59 2.703 -0.908 -7.305 1.00 0.00 H new ATOM 0 HA ASN A 59 4.046 -3.358 -7.671 1.00 0.00 H new ATOM 0 HB2 ASN A 59 5.164 -0.593 -8.240 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.505 -2.086 -9.092 1.00 0.00 H new ATOM 0 HD21 ASN A 59 2.060 0.065 -9.887 1.00 0.00 H new ATOM 0 HD22 ASN A 59 3.013 0.368 -8.430 1.00 0.00 H new ATOM 899 N TYR A 60 5.081 -1.637 -5.198 1.00 0.00 N ATOM 900 CA TYR A 60 6.038 -1.568 -4.099 1.00 0.00 C ATOM 901 C TYR A 60 5.633 -2.504 -2.965 1.00 0.00 C ATOM 902 O TYR A 60 6.461 -2.898 -2.143 1.00 0.00 O ATOM 903 CB TYR A 60 6.144 -0.134 -3.577 1.00 0.00 C ATOM 904 CG TYR A 60 6.993 0.766 -4.447 1.00 0.00 C ATOM 905 CD1 TYR A 60 6.546 1.180 -5.696 1.00 0.00 C ATOM 906 CD2 TYR A 60 8.242 1.200 -4.021 1.00 0.00 C ATOM 907 CE1 TYR A 60 7.318 2.001 -6.495 1.00 0.00 C ATOM 908 CE2 TYR A 60 9.020 2.022 -4.813 1.00 0.00 C ATOM 909 CZ TYR A 60 8.554 2.420 -6.049 1.00 0.00 C ATOM 910 OH TYR A 60 9.327 3.238 -6.840 1.00 0.00 O ATOM 0 H TYR A 60 4.226 -1.101 -5.048 1.00 0.00 H new ATOM 0 HA TYR A 60 7.010 -1.883 -4.477 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.143 0.290 -3.498 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.562 -0.153 -2.571 1.00 0.00 H new ATOM 0 HD1 TYR A 60 5.578 0.854 -6.048 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.611 0.890 -3.055 1.00 0.00 H new ATOM 0 HE1 TYR A 60 6.956 2.313 -7.463 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.988 2.351 -4.466 1.00 0.00 H new ATOM 0 HH TYR A 60 10.167 3.441 -6.378 1.00 0.00 H new ATOM 920 N VAL A 61 4.352 -2.859 -2.927 1.00 0.00 N ATOM 921 CA VAL A 61 3.836 -3.751 -1.896 1.00 0.00 C ATOM 922 C VAL A 61 3.360 -5.069 -2.498 1.00 0.00 C ATOM 923 O VAL A 61 3.354 -5.240 -3.716 1.00 0.00 O ATOM 924 CB VAL A 61 2.672 -3.102 -1.124 1.00 0.00 C ATOM 925 CG1 VAL A 61 3.080 -1.737 -0.591 1.00 0.00 C ATOM 926 CG2 VAL A 61 1.441 -2.991 -2.011 1.00 0.00 C ATOM 0 H VAL A 61 3.653 -2.542 -3.599 1.00 0.00 H new ATOM 0 HA VAL A 61 4.657 -3.945 -1.205 1.00 0.00 H new ATOM 0 HB VAL A 61 2.423 -3.738 -0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.245 -1.294 -0.048 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.931 -1.848 0.081 1.00 0.00 H new ATOM 0 HG13 VAL A 61 3.357 -1.089 -1.423 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.628 -2.530 -1.449 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.674 -2.378 -2.881 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.138 -3.985 -2.338 1.00 0.00 H new ATOM 936 N ALA A 62 2.962 -5.997 -1.634 1.00 0.00 N ATOM 937 CA ALA A 62 2.481 -7.299 -2.080 1.00 0.00 C ATOM 938 C ALA A 62 1.558 -7.929 -1.042 1.00 0.00 C ATOM 939 O ALA A 62 1.730 -7.753 0.164 1.00 0.00 O ATOM 940 CB ALA A 62 3.655 -8.222 -2.375 1.00 0.00 C ATOM 0 H ALA A 62 2.963 -5.872 -0.622 1.00 0.00 H new ATOM 0 HA ALA A 62 1.908 -7.153 -2.996 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.282 -9.191 -2.707 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.274 -7.784 -3.158 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.251 -8.353 -1.472 1.00 0.00 H new ATOM 946 N PRO A 63 0.555 -8.680 -1.519 1.00 0.00 N ATOM 947 CA PRO A 63 -0.415 -9.350 -0.649 1.00 0.00 C ATOM 948 C PRO A 63 0.207 -10.503 0.132 1.00 0.00 C ATOM 949 O PRO A 63 0.376 -11.603 -0.394 1.00 0.00 O ATOM 950 CB PRO A 63 -1.468 -9.875 -1.628 1.00 0.00 C ATOM 951 CG PRO A 63 -0.741 -10.026 -2.920 1.00 0.00 C ATOM 952 CD PRO A 63 0.290 -8.933 -2.946 1.00 0.00 C ATOM 0 HA PRO A 63 -0.816 -8.676 0.108 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.881 -10.826 -1.293 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -2.303 -9.180 -1.722 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -0.271 -11.007 -2.991 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.424 -9.938 -3.765 1.00 0.00 H new ATOM 0 HD2 PRO A 63 1.192 -9.244 -3.473 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.082 -8.041 -3.450 1.00 0.00 H new ATOM 960 N VAL A 64 0.545 -10.245 1.391 1.00 0.00 N ATOM 961 CA VAL A 64 1.147 -11.261 2.246 1.00 0.00 C ATOM 962 C VAL A 64 0.112 -12.290 2.689 1.00 0.00 C ATOM 963 O VAL A 64 0.459 -13.391 3.115 1.00 0.00 O ATOM 964 CB VAL A 64 1.797 -10.634 3.493 1.00 0.00 C ATOM 965 CG1 VAL A 64 0.898 -9.556 4.079 1.00 0.00 C ATOM 966 CG2 VAL A 64 2.105 -11.704 4.529 1.00 0.00 C ATOM 0 H VAL A 64 0.412 -9.340 1.842 1.00 0.00 H new ATOM 0 HA VAL A 64 1.918 -11.755 1.654 1.00 0.00 H new ATOM 0 HB VAL A 64 2.736 -10.168 3.196 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.374 -9.124 4.959 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.734 -8.776 3.336 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -0.059 -9.995 4.362 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.564 -11.242 5.403 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.181 -12.201 4.824 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.791 -12.436 4.103 1.00 0.00 H new ATOM 976 N SER A 65 -1.161 -11.923 2.584 1.00 0.00 N ATOM 977 CA SER A 65 -2.248 -12.812 2.977 1.00 0.00 C ATOM 978 C SER A 65 -2.019 -14.221 2.438 1.00 0.00 C ATOM 979 O SER A 65 -2.313 -15.210 3.109 1.00 0.00 O ATOM 980 CB SER A 65 -3.586 -12.271 2.470 1.00 0.00 C ATOM 981 OG SER A 65 -4.549 -13.307 2.368 1.00 0.00 O ATOM 0 H SER A 65 -1.465 -11.016 2.230 1.00 0.00 H new ATOM 0 HA SER A 65 -2.272 -12.858 4.066 1.00 0.00 H new ATOM 0 HB2 SER A 65 -3.949 -11.498 3.147 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.447 -11.802 1.496 1.00 0.00 H new ATOM 0 HG SER A 65 -5.396 -12.936 2.043 1.00 0.00 H new