USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 265 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 Single : A 1 ASP N :NH3+ -156:sc= 0.344 (180deg=0.139) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc=-0.00571 (180deg=-0.00571) USER MOD Single : A 11 LYS NZ :NH3+ -172:sc=-0.00177 (180deg=-0.0781) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -151:sc= 0.726 (180deg=0.234) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -173:sc=-0.00448 (180deg=-0.142) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= 0.606 (180deg=0.467) USER MOD Single : A 27 TYR OH : rot 80:sc=0.000374 USER MOD Single : A 33 THR OG1 : rot 83:sc= 1.16 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.310 -12.550 1.021 1.00 0.00 N ATOM 2 CA ASP A 1 7.316 -11.600 0.540 1.00 0.00 C ATOM 3 C ASP A 1 6.720 -10.203 0.566 1.00 0.00 C ATOM 4 O ASP A 1 5.493 -10.050 0.549 1.00 0.00 O ATOM 5 CB ASP A 1 7.769 -11.961 -0.891 1.00 0.00 C ATOM 6 CG ASP A 1 6.687 -11.773 -1.942 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.932 -11.085 -2.952 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.559 -12.297 -1.773 1.00 0.00 O ATOM 0 H1 ASP A 1 6.783 -13.398 1.392 1.00 0.00 H new ATOM 0 H2 ASP A 1 5.749 -12.108 1.777 1.00 0.00 H new ATOM 0 H3 ASP A 1 5.683 -12.819 0.236 1.00 0.00 H new ATOM 0 HA ASP A 1 8.192 -11.642 1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 1 8.630 -11.347 -1.155 1.00 0.00 H new ATOM 0 HB3 ASP A 1 8.101 -12.999 -0.906 1.00 0.00 H new ATOM 15 N CYS A 2 7.557 -9.192 0.624 1.00 0.00 N ATOM 16 CA CYS A 2 7.091 -7.833 0.661 1.00 0.00 C ATOM 17 C CYS A 2 6.963 -7.265 -0.715 1.00 0.00 C ATOM 18 O CYS A 2 7.490 -7.814 -1.699 1.00 0.00 O ATOM 19 CB CYS A 2 8.014 -6.979 1.485 1.00 0.00 C ATOM 20 SG CYS A 2 9.766 -7.093 1.019 1.00 0.00 S ATOM 0 H CYS A 2 8.572 -9.292 0.647 1.00 0.00 H new ATOM 0 HA CYS A 2 6.104 -7.836 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.696 -5.940 1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.911 -7.262 2.533 1.00 0.00 H new ATOM 25 N ARG A 3 6.269 -6.195 -0.795 1.00 0.00 N ATOM 26 CA ARG A 3 6.043 -5.529 -2.034 1.00 0.00 C ATOM 27 C ARG A 3 7.089 -4.472 -2.208 1.00 0.00 C ATOM 28 O ARG A 3 7.402 -3.728 -1.260 1.00 0.00 O ATOM 29 CB ARG A 3 4.647 -4.900 -2.058 1.00 0.00 C ATOM 30 CG ARG A 3 3.548 -5.859 -1.639 1.00 0.00 C ATOM 31 CD ARG A 3 3.584 -7.142 -2.441 1.00 0.00 C ATOM 32 NE ARG A 3 2.664 -8.131 -1.904 1.00 0.00 N ATOM 33 CZ ARG A 3 2.935 -9.436 -1.794 1.00 0.00 C ATOM 34 NH1 ARG A 3 4.057 -9.927 -2.326 1.00 0.00 N ATOM 35 NH2 ARG A 3 2.091 -10.242 -1.164 1.00 0.00 N ATOM 0 H ARG A 3 5.831 -5.743 0.008 1.00 0.00 H new ATOM 0 HA ARG A 3 6.103 -6.248 -2.851 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.635 -4.034 -1.396 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.438 -4.536 -3.064 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.652 -6.090 -0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.578 -5.378 -1.766 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.328 -6.931 -3.479 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.596 -7.546 -2.438 1.00 0.00 H new ATOM 0 HE ARG A 3 1.749 -7.808 -1.590 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.704 -9.307 -2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.267 -10.922 -2.244 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.232 -9.867 -0.762 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.301 -11.237 -1.082 1.00 0.00 H new ATOM 49 N TYR A 4 7.672 -4.437 -3.372 1.00 0.00 N ATOM 50 CA TYR A 4 8.620 -3.465 -3.705 1.00 0.00 C ATOM 51 C TYR A 4 7.920 -2.227 -4.205 1.00 0.00 C ATOM 52 O TYR A 4 6.686 -2.121 -4.115 1.00 0.00 O ATOM 53 CB TYR A 4 9.568 -3.997 -4.747 1.00 0.00 C ATOM 54 CG TYR A 4 10.484 -5.089 -4.255 1.00 0.00 C ATOM 55 CD1 TYR A 4 10.444 -6.361 -4.803 1.00 0.00 C ATOM 56 CD2 TYR A 4 11.399 -4.840 -3.238 1.00 0.00 C ATOM 57 CE1 TYR A 4 11.296 -7.351 -4.358 1.00 0.00 C ATOM 58 CE2 TYR A 4 12.242 -5.820 -2.789 1.00 0.00 C ATOM 59 CZ TYR A 4 12.193 -7.072 -3.350 1.00 0.00 C ATOM 60 OH TYR A 4 13.054 -8.052 -2.900 1.00 0.00 O ATOM 0 H TYR A 4 7.483 -5.107 -4.118 1.00 0.00 H new ATOM 0 HA TYR A 4 9.199 -3.208 -2.818 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.988 -4.377 -5.588 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.174 -3.173 -5.124 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.737 -6.581 -5.589 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.445 -3.856 -2.795 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.260 -8.337 -4.797 1.00 0.00 H new ATOM 0 HE2 TYR A 4 12.944 -5.609 -1.996 1.00 0.00 H new ATOM 0 HH TYR A 4 13.620 -7.688 -2.188 1.00 0.00 H new ATOM 70 N MET A 5 8.679 -1.300 -4.729 1.00 0.00 N ATOM 71 CA MET A 5 8.115 -0.060 -5.204 1.00 0.00 C ATOM 72 C MET A 5 7.166 -0.372 -6.345 1.00 0.00 C ATOM 73 O MET A 5 7.496 -1.189 -7.205 1.00 0.00 O ATOM 74 CB MET A 5 9.205 0.903 -5.678 1.00 0.00 C ATOM 75 CG MET A 5 8.764 2.349 -5.654 1.00 0.00 C ATOM 76 SD MET A 5 9.989 3.482 -6.313 1.00 0.00 S ATOM 77 CE MET A 5 9.314 5.039 -5.745 1.00 0.00 C ATOM 0 H MET A 5 9.690 -1.379 -4.838 1.00 0.00 H new ATOM 0 HA MET A 5 7.582 0.426 -4.387 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.085 0.786 -5.046 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.503 0.636 -6.692 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.842 2.449 -6.227 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.533 2.633 -4.627 1.00 0.00 H new ATOM 0 HE1 MET A 5 9.958 5.855 -6.071 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.316 5.176 -6.161 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.256 5.035 -4.657 1.00 0.00 H new ATOM 87 N PHE A 6 5.985 0.237 -6.307 1.00 0.00 N ATOM 88 CA PHE A 6 4.898 0.048 -7.295 1.00 0.00 C ATOM 89 C PHE A 6 4.072 -1.215 -7.012 1.00 0.00 C ATOM 90 O PHE A 6 3.136 -1.538 -7.751 1.00 0.00 O ATOM 91 CB PHE A 6 5.376 0.117 -8.769 1.00 0.00 C ATOM 92 CG PHE A 6 6.054 1.415 -9.115 1.00 0.00 C ATOM 93 CD1 PHE A 6 5.317 2.532 -9.442 1.00 0.00 C ATOM 94 CD2 PHE A 6 7.435 1.514 -9.092 1.00 0.00 C ATOM 95 CE1 PHE A 6 5.941 3.724 -9.738 1.00 0.00 C ATOM 96 CE2 PHE A 6 8.064 2.695 -9.387 1.00 0.00 C ATOM 97 CZ PHE A 6 7.318 3.805 -9.710 1.00 0.00 C ATOM 0 H PHE A 6 5.738 0.898 -5.570 1.00 0.00 H new ATOM 0 HA PHE A 6 4.235 0.903 -7.165 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.064 -0.706 -8.959 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.520 -0.025 -9.428 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.239 2.473 -9.467 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.026 0.646 -8.837 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.353 4.594 -9.992 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.142 2.754 -9.366 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.810 4.738 -9.941 1.00 0.00 H new ATOM 107 N GLY A 7 4.406 -1.906 -5.929 1.00 0.00 N ATOM 108 CA GLY A 7 3.626 -3.047 -5.502 1.00 0.00 C ATOM 109 C GLY A 7 2.491 -2.583 -4.630 1.00 0.00 C ATOM 110 O GLY A 7 2.651 -1.611 -3.906 1.00 0.00 O ATOM 0 H GLY A 7 5.209 -1.693 -5.337 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.237 -3.580 -6.370 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.257 -3.747 -4.954 1.00 0.00 H new ATOM 114 N ASP A 8 1.364 -3.264 -4.699 1.00 0.00 N ATOM 115 CA ASP A 8 0.140 -2.869 -3.965 1.00 0.00 C ATOM 116 C ASP A 8 0.307 -2.976 -2.485 1.00 0.00 C ATOM 117 O ASP A 8 0.952 -3.908 -1.983 1.00 0.00 O ATOM 118 CB ASP A 8 -1.029 -3.717 -4.413 1.00 0.00 C ATOM 119 CG ASP A 8 -2.346 -3.455 -3.688 1.00 0.00 C ATOM 120 OD1 ASP A 8 -3.020 -2.448 -3.987 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.765 -4.301 -2.864 1.00 0.00 O ATOM 0 H ASP A 8 1.253 -4.109 -5.260 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.053 -1.822 -4.197 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.184 -3.557 -5.480 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.765 -4.767 -4.283 1.00 0.00 H new ATOM 126 N CYS A 9 -0.271 -2.058 -1.785 1.00 0.00 N ATOM 127 CA CYS A 9 -0.127 -2.043 -0.370 1.00 0.00 C ATOM 128 C CYS A 9 -1.336 -1.427 0.296 1.00 0.00 C ATOM 129 O CYS A 9 -2.086 -0.654 -0.332 1.00 0.00 O ATOM 130 CB CYS A 9 1.120 -1.258 -0.029 1.00 0.00 C ATOM 131 SG CYS A 9 1.021 0.528 -0.424 1.00 0.00 S ATOM 0 H CYS A 9 -0.847 -1.309 -2.170 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.041 -3.066 -0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.326 -1.371 1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.965 -1.690 -0.565 1.00 0.00 H new ATOM 136 N GLU A 10 -1.564 -1.805 1.533 1.00 0.00 N ATOM 137 CA GLU A 10 -2.604 -1.217 2.338 1.00 0.00 C ATOM 138 C GLU A 10 -1.931 -0.496 3.491 1.00 0.00 C ATOM 139 O GLU A 10 -2.365 0.575 3.923 1.00 0.00 O ATOM 140 CB GLU A 10 -3.509 -2.295 2.885 1.00 0.00 C ATOM 141 CG GLU A 10 -4.135 -3.191 1.838 1.00 0.00 C ATOM 142 CD GLU A 10 -4.866 -4.341 2.461 1.00 0.00 C ATOM 143 OE1 GLU A 10 -6.081 -4.244 2.675 1.00 0.00 O ATOM 144 OE2 GLU A 10 -4.219 -5.373 2.782 1.00 0.00 O ATOM 0 H GLU A 10 -1.030 -2.532 2.009 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.204 -0.531 1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.937 -2.913 3.577 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.305 -1.823 3.462 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.825 -2.610 1.226 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.360 -3.570 1.172 1.00 0.00 H new ATOM 151 N LYS A 11 -0.852 -1.093 3.978 1.00 0.00 N ATOM 152 CA LYS A 11 -0.074 -0.526 5.031 1.00 0.00 C ATOM 153 C LYS A 11 1.381 -0.727 4.714 1.00 0.00 C ATOM 154 O LYS A 11 1.713 -1.414 3.749 1.00 0.00 O ATOM 155 CB LYS A 11 -0.437 -1.111 6.408 1.00 0.00 C ATOM 156 CG LYS A 11 -0.315 -2.625 6.538 1.00 0.00 C ATOM 157 CD LYS A 11 -0.683 -3.064 7.949 1.00 0.00 C ATOM 158 CE LYS A 11 -0.623 -4.577 8.143 1.00 0.00 C ATOM 159 NZ LYS A 11 -1.564 -5.299 7.273 1.00 0.00 N ATOM 0 H LYS A 11 -0.503 -1.990 3.640 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.293 0.540 5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.203 -0.648 7.159 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.462 -0.826 6.644 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.969 -3.113 5.815 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.704 -2.936 6.307 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.008 -2.586 8.659 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.689 -2.714 8.181 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.390 -4.925 7.943 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.842 -4.815 9.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.581 -6.304 7.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.517 -4.896 7.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.261 -5.208 6.282 1.00 0.00 H new ATOM 173 N ASP A 12 2.250 -0.188 5.533 1.00 0.00 N ATOM 174 CA ASP A 12 3.695 -0.224 5.247 1.00 0.00 C ATOM 175 C ASP A 12 4.257 -1.609 5.428 1.00 0.00 C ATOM 176 O ASP A 12 5.330 -1.914 4.927 1.00 0.00 O ATOM 177 CB ASP A 12 4.474 0.763 6.110 1.00 0.00 C ATOM 178 CG ASP A 12 4.018 2.181 5.940 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.436 2.854 4.984 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.216 2.654 6.765 1.00 0.00 O ATOM 0 H ASP A 12 2.001 0.283 6.403 1.00 0.00 H new ATOM 0 HA ASP A 12 3.809 0.070 4.204 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.374 0.479 7.157 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.533 0.696 5.862 1.00 0.00 H new ATOM 185 N GLU A 13 3.499 -2.456 6.123 1.00 0.00 N ATOM 186 CA GLU A 13 3.880 -3.845 6.378 1.00 0.00 C ATOM 187 C GLU A 13 4.008 -4.572 5.070 1.00 0.00 C ATOM 188 O GLU A 13 4.888 -5.411 4.893 1.00 0.00 O ATOM 189 CB GLU A 13 2.787 -4.534 7.167 1.00 0.00 C ATOM 190 CG GLU A 13 3.099 -5.965 7.595 1.00 0.00 C ATOM 191 CD GLU A 13 4.317 -6.066 8.473 1.00 0.00 C ATOM 192 OE1 GLU A 13 4.218 -5.764 9.682 1.00 0.00 O ATOM 193 OE2 GLU A 13 5.397 -6.480 7.989 1.00 0.00 O ATOM 0 H GLU A 13 2.599 -2.197 6.527 1.00 0.00 H new ATOM 0 HA GLU A 13 4.821 -3.856 6.928 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.576 -3.943 8.058 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.877 -4.541 6.567 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.240 -6.374 8.127 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.247 -6.580 6.707 1.00 0.00 H new ATOM 200 N ASP A 14 3.125 -4.226 4.152 1.00 0.00 N ATOM 201 CA ASP A 14 3.070 -4.864 2.853 1.00 0.00 C ATOM 202 C ASP A 14 4.347 -4.617 2.085 1.00 0.00 C ATOM 203 O ASP A 14 4.823 -5.475 1.355 1.00 0.00 O ATOM 204 CB ASP A 14 1.890 -4.344 2.031 1.00 0.00 C ATOM 205 CG ASP A 14 0.538 -4.638 2.624 1.00 0.00 C ATOM 206 OD1 ASP A 14 0.110 -5.817 2.616 1.00 0.00 O ATOM 207 OD2 ASP A 14 -0.151 -3.699 3.087 1.00 0.00 O ATOM 0 H ASP A 14 2.427 -3.495 4.287 1.00 0.00 H new ATOM 0 HA ASP A 14 2.943 -5.933 3.022 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.994 -3.265 1.912 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.938 -4.781 1.033 1.00 0.00 H new ATOM 212 N CYS A 15 4.927 -3.481 2.309 1.00 0.00 N ATOM 213 CA CYS A 15 6.115 -3.077 1.620 1.00 0.00 C ATOM 214 C CYS A 15 7.342 -3.562 2.360 1.00 0.00 C ATOM 215 O CYS A 15 7.280 -3.905 3.552 1.00 0.00 O ATOM 216 CB CYS A 15 6.151 -1.569 1.533 1.00 0.00 C ATOM 217 SG CYS A 15 4.590 -0.850 0.949 1.00 0.00 S ATOM 0 H CYS A 15 4.586 -2.797 2.985 1.00 0.00 H new ATOM 0 HA CYS A 15 6.109 -3.510 0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.387 -1.160 2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.956 -1.269 0.861 1.00 0.00 H new ATOM 222 N CYS A 16 8.432 -3.635 1.649 1.00 0.00 N ATOM 223 CA CYS A 16 9.713 -3.989 2.207 1.00 0.00 C ATOM 224 C CYS A 16 10.225 -2.908 3.181 1.00 0.00 C ATOM 225 O CYS A 16 9.612 -1.841 3.326 1.00 0.00 O ATOM 226 CB CYS A 16 10.683 -4.218 1.076 1.00 0.00 C ATOM 227 SG CYS A 16 10.090 -5.448 -0.124 1.00 0.00 S ATOM 0 H CYS A 16 8.459 -3.447 0.647 1.00 0.00 H new ATOM 0 HA CYS A 16 9.613 -4.905 2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.864 -3.274 0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.639 -4.547 1.484 1.00 0.00 H new ATOM 232 N LYS A 17 11.363 -3.170 3.794 1.00 0.00 N ATOM 233 CA LYS A 17 11.897 -2.329 4.878 1.00 0.00 C ATOM 234 C LYS A 17 12.240 -0.948 4.398 1.00 0.00 C ATOM 235 O LYS A 17 11.784 0.049 4.951 1.00 0.00 O ATOM 236 CB LYS A 17 13.143 -2.947 5.485 1.00 0.00 C ATOM 237 CG LYS A 17 13.050 -4.394 5.976 1.00 0.00 C ATOM 238 CD LYS A 17 12.043 -4.638 7.119 1.00 0.00 C ATOM 239 CE LYS A 17 10.599 -4.757 6.625 1.00 0.00 C ATOM 240 NZ LYS A 17 9.657 -5.002 7.721 1.00 0.00 N ATOM 0 H LYS A 17 11.953 -3.970 3.563 1.00 0.00 H new ATOM 0 HA LYS A 17 11.110 -2.262 5.629 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.940 -2.895 4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.450 -2.326 6.326 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.779 -5.030 5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.038 -4.711 6.310 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.317 -5.550 7.649 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.110 -3.820 7.836 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.318 -3.841 6.105 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.530 -5.569 5.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.692 -5.075 7.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.908 -5.889 8.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.702 -4.215 8.400 1.00 0.00 H new ATOM 254 N HIS A 18 13.017 -0.903 3.360 1.00 0.00 N ATOM 255 CA HIS A 18 13.491 0.364 2.765 1.00 0.00 C ATOM 256 C HIS A 18 12.379 1.110 2.003 1.00 0.00 C ATOM 257 O HIS A 18 12.639 2.106 1.339 1.00 0.00 O ATOM 258 CB HIS A 18 14.689 0.116 1.817 1.00 0.00 C ATOM 259 CG HIS A 18 15.946 -0.384 2.488 1.00 0.00 C ATOM 260 ND1 HIS A 18 17.125 0.327 2.546 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.198 -1.561 3.105 1.00 0.00 C ATOM 262 CE1 HIS A 18 18.033 -0.419 3.179 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.521 -1.583 3.543 1.00 0.00 N ATOM 0 H HIS A 18 13.357 -1.736 2.879 1.00 0.00 H new ATOM 0 HA HIS A 18 13.808 0.994 3.596 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.388 -0.607 1.059 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.919 1.046 1.297 1.00 0.00 H new ATOM 0 HD2 HIS A 18 15.484 -2.360 3.238 1.00 0.00 H new ATOM 0 HE1 HIS A 18 19.051 -0.113 3.369 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.995 -2.338 4.040 1.00 0.00 H new ATOM 271 N LEU A 19 11.158 0.659 2.144 1.00 0.00 N ATOM 272 CA LEU A 19 10.039 1.212 1.421 1.00 0.00 C ATOM 273 C LEU A 19 8.952 1.641 2.390 1.00 0.00 C ATOM 274 O LEU A 19 9.081 1.462 3.601 1.00 0.00 O ATOM 275 CB LEU A 19 9.481 0.157 0.455 1.00 0.00 C ATOM 276 CG LEU A 19 10.434 -0.344 -0.633 1.00 0.00 C ATOM 277 CD1 LEU A 19 9.878 -1.552 -1.291 1.00 0.00 C ATOM 278 CD2 LEU A 19 10.631 0.702 -1.686 1.00 0.00 C ATOM 0 H LEU A 19 10.910 -0.108 2.769 1.00 0.00 H new ATOM 0 HA LEU A 19 10.375 2.082 0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.150 -0.701 1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.597 0.572 -0.030 1.00 0.00 H new ATOM 0 HG LEU A 19 11.385 -0.577 -0.154 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.567 -1.896 -2.062 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.740 -2.339 -0.550 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.917 -1.309 -1.745 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.312 0.326 -2.450 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.671 0.944 -2.143 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.054 1.599 -1.233 1.00 0.00 H new ATOM 290 N GLY A 20 7.913 2.211 1.850 1.00 0.00 N ATOM 291 CA GLY A 20 6.764 2.623 2.602 1.00 0.00 C ATOM 292 C GLY A 20 5.562 2.565 1.710 1.00 0.00 C ATOM 293 O GLY A 20 5.717 2.448 0.507 1.00 0.00 O ATOM 0 H GLY A 20 7.840 2.406 0.852 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.625 1.974 3.466 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.904 3.635 2.983 1.00 0.00 H new ATOM 297 N CYS A 21 4.397 2.641 2.255 1.00 0.00 N ATOM 298 CA CYS A 21 3.191 2.519 1.452 1.00 0.00 C ATOM 299 C CYS A 21 2.580 3.881 1.123 1.00 0.00 C ATOM 300 O CYS A 21 2.401 4.728 2.004 1.00 0.00 O ATOM 301 CB CYS A 21 2.173 1.626 2.177 1.00 0.00 C ATOM 302 SG CYS A 21 0.560 1.423 1.341 1.00 0.00 S ATOM 0 H CYS A 21 4.235 2.787 3.251 1.00 0.00 H new ATOM 0 HA CYS A 21 3.464 2.057 0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.616 0.640 2.316 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.997 2.039 3.170 1.00 0.00 H new ATOM 307 N LYS A 22 2.296 4.111 -0.135 1.00 0.00 N ATOM 308 CA LYS A 22 1.592 5.296 -0.539 1.00 0.00 C ATOM 309 C LYS A 22 0.151 5.029 -0.688 1.00 0.00 C ATOM 310 O LYS A 22 -0.290 4.424 -1.669 1.00 0.00 O ATOM 311 CB LYS A 22 2.159 5.960 -1.786 1.00 0.00 C ATOM 312 CG LYS A 22 3.200 6.991 -1.465 1.00 0.00 C ATOM 313 CD LYS A 22 2.579 8.236 -0.805 1.00 0.00 C ATOM 314 CE LYS A 22 1.740 9.057 -1.787 1.00 0.00 C ATOM 315 NZ LYS A 22 1.218 10.302 -1.173 1.00 0.00 N ATOM 0 H LYS A 22 2.546 3.485 -0.901 1.00 0.00 H new ATOM 0 HA LYS A 22 1.738 6.015 0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.594 5.198 -2.433 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.349 6.428 -2.345 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.947 6.560 -0.799 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.718 7.283 -2.379 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.954 7.927 0.033 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.373 8.862 -0.397 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.346 9.309 -2.657 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.906 8.452 -2.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.321 10.564 -1.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.058 10.147 -0.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.909 11.069 -1.302 1.00 0.00 H new ATOM 329 N ARG A 23 -0.588 5.547 0.251 1.00 0.00 N ATOM 330 CA ARG A 23 -2.016 5.334 0.362 1.00 0.00 C ATOM 331 C ARG A 23 -2.803 6.002 -0.738 1.00 0.00 C ATOM 332 O ARG A 23 -3.959 5.670 -0.967 1.00 0.00 O ATOM 333 CB ARG A 23 -2.548 5.782 1.723 1.00 0.00 C ATOM 334 CG ARG A 23 -2.194 4.892 2.911 1.00 0.00 C ATOM 335 CD ARG A 23 -0.721 4.870 3.289 1.00 0.00 C ATOM 336 NE ARG A 23 -0.522 4.029 4.478 1.00 0.00 N ATOM 337 CZ ARG A 23 0.648 3.725 5.057 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.798 4.103 4.523 1.00 0.00 N ATOM 339 NH2 ARG A 23 0.665 3.016 6.166 1.00 0.00 N ATOM 0 H ARG A 23 -0.210 6.147 0.984 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.158 4.258 0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.174 6.786 1.924 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.634 5.853 1.660 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.769 5.222 3.776 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.510 3.873 2.688 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.129 4.486 2.458 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.372 5.884 3.487 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.360 3.636 4.906 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.806 4.637 3.654 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.677 3.861 4.981 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.211 2.699 6.582 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.554 2.783 6.609 1.00 0.00 H new ATOM 353 N LYS A 24 -2.174 6.902 -1.429 1.00 0.00 N ATOM 354 CA LYS A 24 -2.832 7.656 -2.473 1.00 0.00 C ATOM 355 C LYS A 24 -2.699 6.919 -3.771 1.00 0.00 C ATOM 356 O LYS A 24 -3.545 7.009 -4.659 1.00 0.00 O ATOM 357 CB LYS A 24 -2.191 9.042 -2.599 1.00 0.00 C ATOM 358 CG LYS A 24 -2.741 9.890 -3.736 1.00 0.00 C ATOM 359 CD LYS A 24 -1.924 11.143 -3.926 1.00 0.00 C ATOM 360 CE LYS A 24 -2.332 11.880 -5.178 1.00 0.00 C ATOM 361 NZ LYS A 24 -1.469 13.041 -5.436 1.00 0.00 N ATOM 0 H LYS A 24 -1.192 7.141 -1.292 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.887 7.775 -2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.331 9.580 -1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.117 8.920 -2.740 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.742 9.310 -4.659 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.777 10.156 -3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.048 11.795 -3.061 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.866 10.885 -3.982 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.290 11.200 -6.029 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.366 12.210 -5.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.782 13.520 -6.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.528 13.702 -4.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.485 12.724 -5.551 1.00 0.00 H new ATOM 375 N MET A 25 -1.650 6.159 -3.866 1.00 0.00 N ATOM 376 CA MET A 25 -1.322 5.519 -5.097 1.00 0.00 C ATOM 377 C MET A 25 -1.552 4.021 -5.005 1.00 0.00 C ATOM 378 O MET A 25 -1.507 3.316 -6.005 1.00 0.00 O ATOM 379 CB MET A 25 0.131 5.815 -5.454 1.00 0.00 C ATOM 380 CG MET A 25 0.533 7.293 -5.416 1.00 0.00 C ATOM 381 SD MET A 25 -0.538 8.372 -6.398 1.00 0.00 S ATOM 382 CE MET A 25 -0.360 7.671 -8.034 1.00 0.00 C ATOM 0 H MET A 25 -1.005 5.968 -3.099 1.00 0.00 H new ATOM 0 HA MET A 25 -1.971 5.909 -5.881 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.775 5.264 -4.768 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.327 5.429 -6.454 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.525 7.635 -4.381 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.557 7.390 -5.776 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.864 8.309 -8.760 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.698 7.600 -8.286 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.805 6.676 -8.054 1.00 0.00 H new ATOM 392 N LYS A 26 -1.782 3.554 -3.778 1.00 0.00 N ATOM 393 CA LYS A 26 -2.010 2.136 -3.448 1.00 0.00 C ATOM 394 C LYS A 26 -0.799 1.306 -3.756 1.00 0.00 C ATOM 395 O LYS A 26 -0.896 0.107 -4.020 1.00 0.00 O ATOM 396 CB LYS A 26 -3.267 1.559 -4.128 1.00 0.00 C ATOM 397 CG LYS A 26 -4.537 2.321 -3.795 1.00 0.00 C ATOM 398 CD LYS A 26 -4.639 2.520 -2.302 1.00 0.00 C ATOM 399 CE LYS A 26 -5.887 3.271 -1.906 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.904 3.573 -0.461 1.00 0.00 N ATOM 0 H LYS A 26 -1.817 4.163 -2.960 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.191 2.093 -2.374 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.122 1.565 -5.208 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.388 0.518 -3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.535 3.287 -4.300 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.406 1.773 -4.158 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.630 1.549 -1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.763 3.065 -1.950 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.949 4.200 -2.473 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.766 2.680 -2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.868 3.838 -0.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.601 2.733 0.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.255 4.361 -0.263 1.00 0.00 H new ATOM 414 N TYR A 27 0.342 1.919 -3.649 1.00 0.00 N ATOM 415 CA TYR A 27 1.568 1.212 -3.930 1.00 0.00 C ATOM 416 C TYR A 27 2.689 1.654 -3.054 1.00 0.00 C ATOM 417 O TYR A 27 2.671 2.757 -2.498 1.00 0.00 O ATOM 418 CB TYR A 27 1.999 1.224 -5.422 1.00 0.00 C ATOM 419 CG TYR A 27 2.484 2.548 -6.034 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.696 3.121 -5.647 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.773 3.177 -7.042 1.00 0.00 C ATOM 422 CE1 TYR A 27 4.175 4.263 -6.229 1.00 0.00 C ATOM 423 CE2 TYR A 27 2.248 4.342 -7.628 1.00 0.00 C ATOM 424 CZ TYR A 27 3.454 4.875 -7.211 1.00 0.00 C ATOM 425 OH TYR A 27 3.956 6.009 -7.803 1.00 0.00 O ATOM 0 H TYR A 27 0.456 2.894 -3.373 1.00 0.00 H new ATOM 0 HA TYR A 27 1.332 0.174 -3.697 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.797 0.491 -5.543 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.153 0.875 -6.014 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.273 2.649 -4.865 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.837 2.756 -7.377 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.120 4.678 -5.912 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.679 4.830 -8.406 1.00 0.00 H new ATOM 0 HH TYR A 27 4.620 5.759 -8.479 1.00 0.00 H new ATOM 435 N CYS A 28 3.657 0.811 -2.959 1.00 0.00 N ATOM 436 CA CYS A 28 4.821 1.053 -2.161 1.00 0.00 C ATOM 437 C CYS A 28 5.770 2.024 -2.842 1.00 0.00 C ATOM 438 O CYS A 28 6.044 1.918 -4.043 1.00 0.00 O ATOM 439 CB CYS A 28 5.528 -0.258 -1.853 1.00 0.00 C ATOM 440 SG CYS A 28 4.487 -1.462 -0.976 1.00 0.00 S ATOM 0 H CYS A 28 3.668 -0.087 -3.442 1.00 0.00 H new ATOM 0 HA CYS A 28 4.499 1.509 -1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.874 -0.702 -2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.413 -0.051 -1.252 1.00 0.00 H new ATOM 445 N ALA A 29 6.242 2.955 -2.073 1.00 0.00 N ATOM 446 CA ALA A 29 7.189 3.952 -2.478 1.00 0.00 C ATOM 447 C ALA A 29 8.379 3.794 -1.544 1.00 0.00 C ATOM 448 O ALA A 29 8.423 2.814 -0.816 1.00 0.00 O ATOM 449 CB ALA A 29 6.561 5.334 -2.367 1.00 0.00 C ATOM 0 H ALA A 29 5.964 3.046 -1.096 1.00 0.00 H new ATOM 0 HA ALA A 29 7.500 3.836 -3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.285 6.088 -2.676 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.683 5.388 -3.011 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.265 5.517 -1.334 1.00 0.00 H new ATOM 455 N TRP A 30 9.311 4.729 -1.508 1.00 0.00 N ATOM 456 CA TRP A 30 10.499 4.548 -0.659 1.00 0.00 C ATOM 457 C TRP A 30 10.244 4.910 0.788 1.00 0.00 C ATOM 458 O TRP A 30 11.087 4.684 1.664 1.00 0.00 O ATOM 459 CB TRP A 30 11.740 5.256 -1.210 1.00 0.00 C ATOM 460 CG TRP A 30 12.233 4.634 -2.466 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.083 5.081 -3.725 1.00 0.00 C ATOM 462 CD2 TRP A 30 12.935 3.413 -2.557 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.653 4.194 -4.602 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.183 3.157 -3.899 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.367 2.529 -1.618 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.858 2.014 -4.326 1.00 0.00 C ATOM 467 CZ3 TRP A 30 14.039 1.391 -2.012 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.279 1.141 -3.361 1.00 0.00 C ATOM 0 H TRP A 30 9.282 5.601 -2.036 1.00 0.00 H new ATOM 0 HA TRP A 30 10.713 3.480 -0.684 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.506 6.304 -1.394 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.531 5.233 -0.461 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.588 6.000 -4.004 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.676 4.295 -5.617 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.185 2.717 -0.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.041 1.826 -5.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.382 0.687 -1.268 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.806 0.244 -3.650 1.00 0.00 H new ATOM 479 N ASP A 31 9.088 5.430 1.028 1.00 0.00 N ATOM 480 CA ASP A 31 8.624 5.819 2.296 1.00 0.00 C ATOM 481 C ASP A 31 7.164 6.094 2.075 1.00 0.00 C ATOM 482 O ASP A 31 6.711 6.071 0.930 1.00 0.00 O ATOM 483 CB ASP A 31 9.379 7.077 2.769 1.00 0.00 C ATOM 484 CG ASP A 31 9.005 7.544 4.161 1.00 0.00 C ATOM 485 OD1 ASP A 31 8.162 8.453 4.291 1.00 0.00 O ATOM 486 OD2 ASP A 31 9.545 7.012 5.151 1.00 0.00 O ATOM 0 H ASP A 31 8.406 5.601 0.289 1.00 0.00 H new ATOM 0 HA ASP A 31 8.782 5.067 3.069 1.00 0.00 H new ATOM 0 HB2 ASP A 31 10.450 6.875 2.742 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.189 7.886 2.064 1.00 0.00 H new ATOM 491 N PHE A 32 6.438 6.314 3.102 1.00 0.00 N ATOM 492 CA PHE A 32 5.014 6.599 2.988 1.00 0.00 C ATOM 493 C PHE A 32 4.784 8.035 2.546 1.00 0.00 C ATOM 494 O PHE A 32 3.676 8.417 2.164 1.00 0.00 O ATOM 495 CB PHE A 32 4.273 6.294 4.300 1.00 0.00 C ATOM 496 CG PHE A 32 4.844 6.956 5.523 1.00 0.00 C ATOM 497 CD1 PHE A 32 4.523 8.260 5.848 1.00 0.00 C ATOM 498 CD2 PHE A 32 5.693 6.262 6.351 1.00 0.00 C ATOM 499 CE1 PHE A 32 5.045 8.850 6.974 1.00 0.00 C ATOM 500 CE2 PHE A 32 6.216 6.845 7.476 1.00 0.00 C ATOM 501 CZ PHE A 32 5.894 8.141 7.789 1.00 0.00 C ATOM 0 H PHE A 32 6.790 6.307 4.059 1.00 0.00 H new ATOM 0 HA PHE A 32 4.603 5.941 2.222 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.233 6.601 4.192 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.272 5.215 4.457 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.855 8.821 5.211 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.952 5.241 6.112 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.788 9.870 7.218 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.881 6.284 8.116 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.307 8.603 8.674 1.00 0.00 H new ATOM 511 N THR A 33 5.827 8.816 2.620 1.00 0.00 N ATOM 512 CA THR A 33 5.804 10.178 2.212 1.00 0.00 C ATOM 513 C THR A 33 6.316 10.272 0.769 1.00 0.00 C ATOM 514 O THR A 33 7.483 9.947 0.485 1.00 0.00 O ATOM 515 CB THR A 33 6.728 10.990 3.120 1.00 0.00 C ATOM 516 OG1 THR A 33 6.502 10.599 4.491 1.00 0.00 O ATOM 517 CG2 THR A 33 6.467 12.481 2.967 1.00 0.00 C ATOM 0 H THR A 33 6.732 8.508 2.975 1.00 0.00 H new ATOM 0 HA THR A 33 4.788 10.567 2.276 1.00 0.00 H new ATOM 0 HB THR A 33 7.762 10.793 2.837 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.021 9.792 4.691 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.137 13.037 3.623 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.644 12.777 1.933 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.433 12.699 3.235 1.00 0.00 H new ATOM 525 N PHE A 34 5.463 10.676 -0.124 1.00 0.00 N ATOM 526 CA PHE A 34 5.805 10.829 -1.514 1.00 0.00 C ATOM 527 C PHE A 34 4.826 11.822 -2.108 1.00 0.00 C ATOM 528 O PHE A 34 3.615 11.627 -2.014 1.00 0.00 O ATOM 529 CB PHE A 34 5.705 9.459 -2.215 1.00 0.00 C ATOM 530 CG PHE A 34 6.167 9.420 -3.643 1.00 0.00 C ATOM 531 CD1 PHE A 34 5.261 9.498 -4.685 1.00 0.00 C ATOM 532 CD2 PHE A 34 7.512 9.283 -3.941 1.00 0.00 C ATOM 533 CE1 PHE A 34 5.686 9.444 -5.996 1.00 0.00 C ATOM 534 CE2 PHE A 34 7.946 9.230 -5.248 1.00 0.00 C ATOM 535 CZ PHE A 34 7.032 9.311 -6.278 1.00 0.00 C ATOM 0 H PHE A 34 4.495 10.913 0.092 1.00 0.00 H new ATOM 0 HA PHE A 34 6.824 11.194 -1.642 1.00 0.00 H new ATOM 0 HB2 PHE A 34 6.289 8.737 -1.644 1.00 0.00 H new ATOM 0 HB3 PHE A 34 4.667 9.129 -2.180 1.00 0.00 H new ATOM 0 HD1 PHE A 34 4.208 9.602 -4.470 1.00 0.00 H new ATOM 0 HD2 PHE A 34 8.231 9.217 -3.138 1.00 0.00 H new ATOM 0 HE1 PHE A 34 4.968 9.506 -6.801 1.00 0.00 H new ATOM 0 HE2 PHE A 34 8.999 9.125 -5.465 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.368 9.271 -7.304 1.00 0.00 H new ATOM 545 N THR A 35 5.329 12.888 -2.653 1.00 0.00 N ATOM 546 CA THR A 35 4.486 13.919 -3.225 1.00 0.00 C ATOM 547 C THR A 35 4.414 13.784 -4.747 1.00 0.00 C ATOM 548 O THR A 35 4.396 12.664 -5.283 1.00 0.00 O ATOM 549 CB THR A 35 5.007 15.318 -2.852 1.00 0.00 C ATOM 550 OG1 THR A 35 5.137 15.408 -1.413 1.00 0.00 O ATOM 551 CG2 THR A 35 4.049 16.401 -3.337 1.00 0.00 C ATOM 0 H THR A 35 6.329 13.077 -2.719 1.00 0.00 H new ATOM 0 HA THR A 35 3.484 13.793 -2.814 1.00 0.00 H new ATOM 0 HB THR A 35 5.975 15.469 -3.330 1.00 0.00 H new ATOM 0 HG1 THR A 35 5.470 16.297 -1.170 1.00 0.00 H new ATOM 0 HG21 THR A 35 4.438 17.381 -3.062 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.951 16.341 -4.421 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.072 16.256 -2.875 1.00 0.00 H new TER 559 THR A 35