USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 3 TYR OH : rot 48:sc= 0.552 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0537 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -66:sc= -2.28! USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.26 K(o=-1.3,f=-4.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -57:sc= 0.76 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 10.306 -8.828 -1.643 1.00 0.00 N ATOM 26 CA PRO A 2 8.949 -8.487 -1.148 1.00 0.00 C ATOM 27 C PRO A 2 8.521 -7.108 -1.658 1.00 0.00 C ATOM 28 O PRO A 2 9.340 -6.301 -2.054 1.00 0.00 O ATOM 29 CB PRO A 2 9.107 -8.481 0.370 1.00 0.00 C ATOM 30 CG PRO A 2 10.556 -8.203 0.608 1.00 0.00 C ATOM 31 CD PRO A 2 11.311 -8.769 -0.565 1.00 0.00 C ATOM 0 HA PRO A 2 8.184 -9.186 -1.488 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.478 -7.718 0.829 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.813 -9.438 0.801 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.733 -7.131 0.700 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.889 -8.662 1.539 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.154 -8.135 -0.840 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.714 -9.757 -0.341 1.00 0.00 H new ATOM 39 N TYR A 3 7.240 -6.838 -1.649 1.00 0.00 N ATOM 40 CA TYR A 3 6.736 -5.513 -2.130 1.00 0.00 C ATOM 41 C TYR A 3 7.378 -4.374 -1.335 1.00 0.00 C ATOM 42 O TYR A 3 7.743 -4.542 -0.188 1.00 0.00 O ATOM 43 CB TYR A 3 5.229 -5.566 -1.884 1.00 0.00 C ATOM 44 CG TYR A 3 4.466 -4.857 -2.975 1.00 0.00 C ATOM 45 CD1 TYR A 3 4.778 -5.064 -4.326 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.425 -4.002 -2.621 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.044 -4.406 -5.319 1.00 0.00 C ATOM 48 CE2 TYR A 3 2.691 -3.348 -3.609 1.00 0.00 C ATOM 49 CZ TYR A 3 2.998 -3.547 -4.960 1.00 0.00 C ATOM 50 OH TYR A 3 2.270 -2.898 -5.937 1.00 0.00 O ATOM 0 H TYR A 3 6.517 -7.481 -1.328 1.00 0.00 H new ATOM 0 HA TYR A 3 6.977 -5.330 -3.177 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.905 -6.605 -1.828 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.000 -5.108 -0.922 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.583 -5.730 -4.600 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.186 -3.846 -1.579 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.284 -4.560 -6.361 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.884 -2.686 -3.332 1.00 0.00 H new ATOM 0 HH TYR A 3 2.007 -3.540 -6.630 1.00 0.00 H new ATOM 60 N THR A 4 7.522 -3.219 -1.938 1.00 0.00 N ATOM 61 CA THR A 4 8.148 -2.066 -1.217 1.00 0.00 C ATOM 62 C THR A 4 7.741 -0.740 -1.869 1.00 0.00 C ATOM 63 O THR A 4 8.533 -0.091 -2.528 1.00 0.00 O ATOM 64 CB THR A 4 9.677 -2.266 -1.316 1.00 0.00 C ATOM 65 OG1 THR A 4 9.992 -3.319 -2.221 1.00 0.00 O ATOM 66 CG2 THR A 4 10.237 -2.601 0.066 1.00 0.00 C ATOM 0 H THR A 4 7.234 -3.025 -2.897 1.00 0.00 H new ATOM 0 HA THR A 4 7.821 -2.029 -0.178 1.00 0.00 H new ATOM 0 HB THR A 4 10.124 -1.343 -1.686 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.965 -3.428 -2.270 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.316 -2.742 -0.003 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.021 -1.783 0.754 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.774 -3.517 0.434 1.00 0.00 H new ATOM 74 N ALA A 5 6.512 -0.326 -1.682 1.00 0.00 N ATOM 75 CA ALA A 5 6.047 0.968 -2.279 1.00 0.00 C ATOM 76 C ALA A 5 7.002 2.107 -1.903 1.00 0.00 C ATOM 77 O ALA A 5 7.483 2.169 -0.787 1.00 0.00 O ATOM 78 CB ALA A 5 4.663 1.231 -1.671 1.00 0.00 C ATOM 0 H ALA A 5 5.808 -0.828 -1.141 1.00 0.00 H new ATOM 0 HA ALA A 5 6.014 0.915 -3.367 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.264 2.165 -2.066 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.991 0.412 -1.928 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.750 1.303 -0.587 1.00 0.00 H new ATOM 84 N ARG A 6 7.273 3.003 -2.816 1.00 0.00 N ATOM 85 CA ARG A 6 8.185 4.140 -2.507 1.00 0.00 C ATOM 86 C ARG A 6 7.488 5.126 -1.560 1.00 0.00 C ATOM 87 O ARG A 6 7.261 6.273 -1.898 1.00 0.00 O ATOM 88 CB ARG A 6 8.487 4.795 -3.860 1.00 0.00 C ATOM 89 CG ARG A 6 7.188 5.245 -4.542 1.00 0.00 C ATOM 90 CD ARG A 6 7.471 6.464 -5.424 1.00 0.00 C ATOM 91 NE ARG A 6 7.085 7.646 -4.593 1.00 0.00 N ATOM 92 CZ ARG A 6 5.825 8.011 -4.457 1.00 0.00 C ATOM 93 NH1 ARG A 6 4.848 7.345 -5.028 1.00 0.00 N ATOM 94 NH2 ARG A 6 5.542 9.059 -3.732 1.00 0.00 N ATOM 0 H ARG A 6 6.900 2.995 -3.765 1.00 0.00 H new ATOM 0 HA ARG A 6 9.100 3.817 -2.010 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.145 5.652 -3.717 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.016 4.090 -4.502 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.781 4.433 -5.145 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.437 5.492 -3.791 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.522 6.509 -5.709 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.892 6.425 -6.347 1.00 0.00 H new ATOM 0 HE ARG A 6 7.813 8.182 -4.121 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.054 6.522 -5.594 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.883 7.651 -4.905 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.291 9.584 -3.280 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.572 9.353 -3.618 1.00 0.00 H new ATOM 108 N ILE A 7 7.138 4.682 -0.376 1.00 0.00 N ATOM 109 CA ILE A 7 6.442 5.578 0.590 1.00 0.00 C ATOM 110 C ILE A 7 7.161 5.615 1.942 1.00 0.00 C ATOM 111 O ILE A 7 7.301 6.666 2.541 1.00 0.00 O ATOM 112 CB ILE A 7 5.025 4.995 0.746 1.00 0.00 C ATOM 113 CG1 ILE A 7 4.240 5.858 1.787 1.00 0.00 C ATOM 114 CG2 ILE A 7 5.100 3.501 1.144 1.00 0.00 C ATOM 115 CD1 ILE A 7 4.318 5.300 3.230 1.00 0.00 C ATOM 0 H ILE A 7 7.307 3.734 -0.040 1.00 0.00 H new ATOM 0 HA ILE A 7 6.424 6.606 0.229 1.00 0.00 H new ATOM 0 HB ILE A 7 4.487 5.035 -0.201 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.634 6.874 1.776 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.195 5.918 1.484 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.091 3.102 1.251 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.630 2.945 0.371 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.631 3.403 2.091 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.752 5.946 3.901 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.898 4.295 3.255 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.359 5.266 3.551 1.00 0.00 H new ATOM 127 N LYS A 8 7.577 4.483 2.445 1.00 0.00 N ATOM 128 CA LYS A 8 8.239 4.467 3.782 1.00 0.00 C ATOM 129 C LYS A 8 9.218 3.299 3.933 1.00 0.00 C ATOM 130 O LYS A 8 9.712 3.053 5.019 1.00 0.00 O ATOM 131 CB LYS A 8 7.067 4.286 4.756 1.00 0.00 C ATOM 132 CG LYS A 8 7.579 4.310 6.206 1.00 0.00 C ATOM 133 CD LYS A 8 7.546 2.899 6.797 1.00 0.00 C ATOM 134 CE LYS A 8 8.413 2.851 8.057 1.00 0.00 C ATOM 135 NZ LYS A 8 7.804 1.787 8.905 1.00 0.00 N ATOM 0 H LYS A 8 7.488 3.574 1.991 1.00 0.00 H new ATOM 0 HA LYS A 8 8.828 5.369 3.951 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.334 5.079 4.607 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.560 3.342 4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.596 4.701 6.235 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.963 4.979 6.807 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.521 2.618 7.038 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.910 2.178 6.065 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.449 2.617 7.814 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.415 3.812 8.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.345 1.695 9.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.820 2.040 9.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.822 0.882 8.393 1.00 0.00 H new ATOM 149 N GLY A 9 9.470 2.541 2.890 1.00 0.00 N ATOM 150 CA GLY A 9 10.369 1.365 3.038 1.00 0.00 C ATOM 151 C GLY A 9 9.700 0.377 4.003 1.00 0.00 C ATOM 152 O GLY A 9 10.342 -0.491 4.563 1.00 0.00 O ATOM 0 H GLY A 9 9.093 2.689 1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.543 0.894 2.071 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.341 1.674 3.422 1.00 0.00 H new ATOM 156 N ARG A 10 8.402 0.512 4.200 1.00 0.00 N ATOM 157 CA ARG A 10 7.678 -0.399 5.118 1.00 0.00 C ATOM 158 C ARG A 10 7.672 -1.811 4.535 1.00 0.00 C ATOM 159 O ARG A 10 7.522 -2.785 5.248 1.00 0.00 O ATOM 160 CB ARG A 10 6.238 0.164 5.209 1.00 0.00 C ATOM 161 CG ARG A 10 5.304 -0.870 5.849 1.00 0.00 C ATOM 162 CD ARG A 10 4.004 -0.190 6.287 1.00 0.00 C ATOM 163 NE ARG A 10 4.303 0.398 7.630 1.00 0.00 N ATOM 164 CZ ARG A 10 3.338 0.749 8.456 1.00 0.00 C ATOM 165 NH1 ARG A 10 2.072 0.595 8.141 1.00 0.00 N ATOM 166 NH2 ARG A 10 3.648 1.263 9.614 1.00 0.00 N ATOM 0 H ARG A 10 7.822 1.223 3.755 1.00 0.00 H new ATOM 0 HA ARG A 10 8.143 -0.455 6.102 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.235 1.081 5.798 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.878 0.423 4.214 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.087 -1.667 5.138 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.791 -1.332 6.708 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.704 0.581 5.577 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.185 -0.906 6.344 1.00 0.00 H new ATOM 0 HE ARG A 10 5.274 0.530 7.912 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.816 0.195 7.238 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.345 0.875 8.799 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.627 1.389 9.870 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.911 1.539 10.263 1.00 0.00 H new ATOM 180 N THR A 11 7.797 -1.924 3.234 1.00 0.00 N ATOM 181 CA THR A 11 7.753 -3.260 2.578 1.00 0.00 C ATOM 182 C THR A 11 6.350 -3.840 2.784 1.00 0.00 C ATOM 183 O THR A 11 5.701 -3.559 3.775 1.00 0.00 O ATOM 184 CB THR A 11 8.878 -4.117 3.231 1.00 0.00 C ATOM 185 OG1 THR A 11 9.823 -4.480 2.237 1.00 0.00 O ATOM 186 CG2 THR A 11 8.311 -5.393 3.868 1.00 0.00 C ATOM 0 H THR A 11 7.929 -1.138 2.597 1.00 0.00 H new ATOM 0 HA THR A 11 7.930 -3.226 1.503 1.00 0.00 H new ATOM 0 HB THR A 11 9.350 -3.521 4.012 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.401 -5.081 1.588 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.122 -5.968 4.315 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.589 -5.125 4.639 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.819 -5.994 3.103 1.00 0.00 H new ATOM 194 N PHE A 12 5.882 -4.636 1.866 1.00 0.00 N ATOM 195 CA PHE A 12 4.523 -5.206 2.028 1.00 0.00 C ATOM 196 C PHE A 12 4.458 -6.645 1.519 1.00 0.00 C ATOM 197 O PHE A 12 4.794 -6.941 0.392 1.00 0.00 O ATOM 198 CB PHE A 12 3.632 -4.251 1.230 1.00 0.00 C ATOM 199 CG PHE A 12 3.219 -3.133 2.157 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.034 -1.999 2.330 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.032 -3.256 2.865 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.636 -0.983 3.222 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.636 -2.259 3.756 1.00 0.00 C ATOM 204 CZ PHE A 12 2.433 -1.123 3.932 1.00 0.00 C ATOM 0 H PHE A 12 6.378 -4.913 1.019 1.00 0.00 H new ATOM 0 HA PHE A 12 4.208 -5.278 3.069 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.170 -3.855 0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.756 -4.774 0.847 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.960 -1.908 1.782 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.411 -4.129 2.725 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.250 -0.105 3.358 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.715 -2.364 4.310 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.121 -0.349 4.618 1.00 0.00 H new ATOM 214 N SER A 13 4.035 -7.546 2.368 1.00 0.00 N ATOM 215 CA SER A 13 3.947 -8.984 1.974 1.00 0.00 C ATOM 216 C SER A 13 3.065 -9.154 0.737 1.00 0.00 C ATOM 217 O SER A 13 3.258 -10.068 -0.042 1.00 0.00 O ATOM 218 CB SER A 13 3.321 -9.695 3.173 1.00 0.00 C ATOM 219 OG SER A 13 4.351 -10.239 3.988 1.00 0.00 O ATOM 0 H SER A 13 3.745 -7.345 3.325 1.00 0.00 H new ATOM 0 HA SER A 13 4.926 -9.392 1.722 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.716 -8.995 3.750 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.654 -10.487 2.833 1.00 0.00 H new ATOM 0 HG SER A 13 3.952 -10.694 4.759 1.00 0.00 H new ATOM 225 N ASN A 14 2.101 -8.285 0.550 1.00 0.00 N ATOM 226 CA ASN A 14 1.214 -8.414 -0.640 1.00 0.00 C ATOM 227 C ASN A 14 0.789 -7.049 -1.174 1.00 0.00 C ATOM 228 O ASN A 14 0.615 -6.102 -0.429 1.00 0.00 O ATOM 229 CB ASN A 14 0.000 -9.200 -0.153 1.00 0.00 C ATOM 230 CG ASN A 14 0.330 -10.694 -0.130 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.180 -11.151 -0.867 1.00 0.00 O ATOM 232 ND2 ASN A 14 -0.312 -11.479 0.690 1.00 0.00 N ATOM 0 H ASN A 14 1.894 -7.499 1.167 1.00 0.00 H new ATOM 0 HA ASN A 14 1.727 -8.913 -1.462 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.286 -8.865 0.844 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.852 -9.016 -0.808 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.100 -12.476 0.712 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.026 -11.095 1.309 1.00 0.00 H new ATOM 239 N GLU A 15 0.609 -6.953 -2.468 1.00 0.00 N ATOM 240 CA GLU A 15 0.179 -5.660 -3.075 1.00 0.00 C ATOM 241 C GLU A 15 -1.204 -5.283 -2.553 1.00 0.00 C ATOM 242 O GLU A 15 -1.551 -4.121 -2.463 1.00 0.00 O ATOM 243 CB GLU A 15 0.144 -5.908 -4.585 1.00 0.00 C ATOM 244 CG GLU A 15 -0.244 -4.614 -5.306 1.00 0.00 C ATOM 245 CD GLU A 15 -0.129 -4.815 -6.818 1.00 0.00 C ATOM 246 OE1 GLU A 15 -0.804 -5.692 -7.333 1.00 0.00 O ATOM 247 OE2 GLU A 15 0.632 -4.089 -7.436 1.00 0.00 O ATOM 0 H GLU A 15 0.742 -7.717 -3.130 1.00 0.00 H new ATOM 0 HA GLU A 15 0.852 -4.840 -2.826 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.119 -6.251 -4.931 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.572 -6.696 -4.818 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.263 -4.331 -5.043 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.406 -3.799 -4.987 1.00 0.00 H new ATOM 254 N LYS A 16 -1.988 -6.265 -2.198 1.00 0.00 N ATOM 255 CA LYS A 16 -3.351 -5.988 -1.663 1.00 0.00 C ATOM 256 C LYS A 16 -3.233 -5.183 -0.371 1.00 0.00 C ATOM 257 O LYS A 16 -4.009 -4.281 -0.114 1.00 0.00 O ATOM 258 CB LYS A 16 -3.973 -7.358 -1.392 1.00 0.00 C ATOM 259 CG LYS A 16 -4.409 -7.991 -2.716 1.00 0.00 C ATOM 260 CD LYS A 16 -5.871 -7.630 -3.000 1.00 0.00 C ATOM 261 CE LYS A 16 -6.051 -7.360 -4.497 1.00 0.00 C ATOM 262 NZ LYS A 16 -6.238 -8.704 -5.110 1.00 0.00 N ATOM 0 H LYS A 16 -1.741 -7.253 -2.256 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.961 -5.409 -2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.253 -8.003 -0.888 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.830 -7.255 -0.726 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.772 -7.638 -3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.294 -9.074 -2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.525 -8.443 -2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.157 -6.750 -2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.913 -6.718 -4.682 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.181 -6.853 -4.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.368 -8.602 -6.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.399 -9.290 -4.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.077 -9.160 -4.698 1.00 0.00 H new ATOM 276 N GLU A 17 -2.246 -5.494 0.431 1.00 0.00 N ATOM 277 CA GLU A 17 -2.044 -4.736 1.699 1.00 0.00 C ATOM 278 C GLU A 17 -1.549 -3.333 1.361 1.00 0.00 C ATOM 279 O GLU A 17 -2.157 -2.344 1.722 1.00 0.00 O ATOM 280 CB GLU A 17 -0.971 -5.504 2.469 1.00 0.00 C ATOM 281 CG GLU A 17 -1.623 -6.342 3.573 1.00 0.00 C ATOM 282 CD GLU A 17 -1.686 -7.808 3.139 1.00 0.00 C ATOM 283 OE1 GLU A 17 -2.136 -8.058 2.032 1.00 0.00 O ATOM 284 OE2 GLU A 17 -1.283 -8.655 3.919 1.00 0.00 O ATOM 0 H GLU A 17 -1.572 -6.241 0.261 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.960 -4.642 2.283 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.415 -6.150 1.789 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.254 -4.808 2.904 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.052 -6.251 4.497 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.627 -5.971 3.780 1.00 0.00 H new ATOM 291 N LEU A 18 -0.451 -3.246 0.644 1.00 0.00 N ATOM 292 CA LEU A 18 0.089 -1.907 0.245 1.00 0.00 C ATOM 293 C LEU A 18 -1.001 -1.144 -0.518 1.00 0.00 C ATOM 294 O LEU A 18 -1.069 0.067 -0.476 1.00 0.00 O ATOM 295 CB LEU A 18 1.304 -2.218 -0.656 1.00 0.00 C ATOM 296 CG LEU A 18 2.247 -0.997 -0.900 1.00 0.00 C ATOM 297 CD1 LEU A 18 2.011 -0.441 -2.305 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.052 0.140 0.128 1.00 0.00 C ATOM 0 H LEU A 18 0.093 -4.045 0.319 1.00 0.00 H new ATOM 0 HA LEU A 18 0.384 -1.286 1.091 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.881 -3.024 -0.203 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.945 -2.584 -1.618 1.00 0.00 H new ATOM 0 HG LEU A 18 3.267 -1.364 -0.788 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.669 0.411 -2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.222 -1.215 -3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.973 -0.122 -2.400 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.737 0.957 -0.099 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.025 0.503 0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.256 -0.237 1.130 1.00 0.00 H new ATOM 310 N ARG A 19 -1.886 -1.861 -1.175 1.00 0.00 N ATOM 311 CA ARG A 19 -3.010 -1.196 -1.900 1.00 0.00 C ATOM 312 C ARG A 19 -3.883 -0.478 -0.871 1.00 0.00 C ATOM 313 O ARG A 19 -4.138 0.708 -0.971 1.00 0.00 O ATOM 314 CB ARG A 19 -3.789 -2.328 -2.564 1.00 0.00 C ATOM 315 CG ARG A 19 -3.380 -2.440 -4.031 1.00 0.00 C ATOM 316 CD ARG A 19 -4.125 -1.379 -4.837 1.00 0.00 C ATOM 317 NE ARG A 19 -3.623 -1.534 -6.236 1.00 0.00 N ATOM 318 CZ ARG A 19 -2.413 -1.142 -6.579 1.00 0.00 C ATOM 319 NH1 ARG A 19 -1.595 -0.587 -5.712 1.00 0.00 N ATOM 320 NH2 ARG A 19 -2.015 -1.306 -7.811 1.00 0.00 N ATOM 0 H ARG A 19 -1.875 -2.879 -1.238 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.675 -0.466 -2.637 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.594 -3.268 -2.049 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.860 -2.139 -2.488 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.303 -2.303 -4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.613 -3.434 -4.412 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.203 -1.529 -4.786 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.924 -0.379 -4.454 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.230 -1.952 -6.941 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.892 -0.450 -4.746 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.663 -0.293 -6.006 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.639 -1.733 -8.496 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.080 -1.007 -8.089 1.00 0.00 H new ATOM 334 N ASP A 20 -4.311 -1.193 0.143 1.00 0.00 N ATOM 335 CA ASP A 20 -5.133 -0.560 1.221 1.00 0.00 C ATOM 336 C ASP A 20 -4.288 0.505 1.901 1.00 0.00 C ATOM 337 O ASP A 20 -4.753 1.596 2.176 1.00 0.00 O ATOM 338 CB ASP A 20 -5.479 -1.689 2.194 1.00 0.00 C ATOM 339 CG ASP A 20 -6.351 -1.141 3.325 1.00 0.00 C ATOM 340 OD1 ASP A 20 -5.848 -0.348 4.103 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.508 -1.524 3.393 1.00 0.00 O ATOM 0 H ASP A 20 -4.126 -2.188 0.270 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.040 -0.085 0.847 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.005 -2.487 1.669 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.567 -2.124 2.602 1.00 0.00 H new ATOM 346 N PHE A 21 -3.024 0.219 2.121 1.00 0.00 N ATOM 347 CA PHE A 21 -2.128 1.248 2.721 1.00 0.00 C ATOM 348 C PHE A 21 -2.075 2.442 1.755 1.00 0.00 C ATOM 349 O PHE A 21 -1.932 3.579 2.156 1.00 0.00 O ATOM 350 CB PHE A 21 -0.747 0.576 2.868 1.00 0.00 C ATOM 351 CG PHE A 21 0.046 1.274 3.960 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.546 1.537 5.204 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.372 1.666 3.725 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.184 2.186 6.207 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.099 2.317 4.728 1.00 0.00 C ATOM 356 CZ PHE A 21 1.506 2.576 5.968 1.00 0.00 C ATOM 0 H PHE A 21 -2.582 -0.676 1.911 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.469 1.610 3.691 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.869 -0.479 3.111 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.205 0.625 1.923 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.567 1.238 5.389 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.832 1.465 2.769 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.273 2.385 7.165 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.119 2.620 4.544 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.069 3.077 6.741 1.00 0.00 H new ATOM 366 N LEU A 22 -2.230 2.172 0.478 1.00 0.00 N ATOM 367 CA LEU A 22 -2.232 3.261 -0.548 1.00 0.00 C ATOM 368 C LEU A 22 -3.547 4.044 -0.504 1.00 0.00 C ATOM 369 O LEU A 22 -3.648 5.119 -1.065 1.00 0.00 O ATOM 370 CB LEU A 22 -2.081 2.542 -1.898 1.00 0.00 C ATOM 371 CG LEU A 22 -0.701 2.825 -2.500 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.398 2.369 -1.534 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.565 2.052 -3.814 1.00 0.00 C ATOM 0 H LEU A 22 -2.356 1.232 0.102 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.432 3.981 -0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.213 1.469 -1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.860 2.875 -2.584 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.598 3.895 -2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.375 2.575 -1.971 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.301 2.909 -0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.300 1.299 -1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.414 2.247 -4.251 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.670 0.984 -3.621 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.342 2.374 -4.507 1.00 0.00 H new ATOM 385 N GLU A 23 -4.555 3.529 0.158 1.00 0.00 N ATOM 386 CA GLU A 23 -5.841 4.279 0.232 1.00 0.00 C ATOM 387 C GLU A 23 -5.604 5.545 1.048 1.00 0.00 C ATOM 388 O GLU A 23 -6.121 6.605 0.746 1.00 0.00 O ATOM 389 CB GLU A 23 -6.827 3.346 0.933 1.00 0.00 C ATOM 390 CG GLU A 23 -8.258 3.774 0.604 1.00 0.00 C ATOM 391 CD GLU A 23 -9.245 2.823 1.284 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.367 2.897 2.495 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.860 2.038 0.582 1.00 0.00 O ATOM 0 H GLU A 23 -4.541 2.632 0.644 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.226 4.572 -0.744 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.661 2.317 0.613 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.667 3.374 2.011 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.430 4.796 0.942 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.413 3.765 -0.475 1.00 0.00 H new ATOM 400 N THR A 24 -4.792 5.434 2.063 1.00 0.00 N ATOM 401 CA THR A 24 -4.464 6.624 2.903 1.00 0.00 C ATOM 402 C THR A 24 -3.049 7.106 2.565 1.00 0.00 C ATOM 403 O THR A 24 -2.243 7.372 3.436 1.00 0.00 O ATOM 404 CB THR A 24 -4.555 6.145 4.358 1.00 0.00 C ATOM 405 OG1 THR A 24 -4.215 7.216 5.227 1.00 0.00 O ATOM 406 CG2 THR A 24 -3.592 4.976 4.591 1.00 0.00 C ATOM 0 H THR A 24 -4.339 4.566 2.349 1.00 0.00 H new ATOM 0 HA THR A 24 -5.142 7.460 2.729 1.00 0.00 H new ATOM 0 HB THR A 24 -5.573 5.812 4.560 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.321 7.548 5.002 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.666 4.645 5.627 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.853 4.152 3.927 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.571 5.299 4.385 1.00 0.00 H new ATOM 414 N PHE A 25 -2.752 7.204 1.296 1.00 0.00 N ATOM 415 CA PHE A 25 -1.392 7.653 0.858 1.00 0.00 C ATOM 416 C PHE A 25 -1.482 8.983 0.117 1.00 0.00 C ATOM 417 O PHE A 25 -0.598 9.815 0.193 1.00 0.00 O ATOM 418 CB PHE A 25 -0.902 6.541 -0.088 1.00 0.00 C ATOM 419 CG PHE A 25 0.087 5.616 0.599 1.00 0.00 C ATOM 420 CD1 PHE A 25 0.052 5.420 1.986 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.040 4.943 -0.174 1.00 0.00 C ATOM 422 CE1 PHE A 25 0.964 4.556 2.594 1.00 0.00 C ATOM 423 CE2 PHE A 25 1.953 4.078 0.433 1.00 0.00 C ATOM 424 CZ PHE A 25 1.913 3.885 1.818 1.00 0.00 C ATOM 0 H PHE A 25 -3.398 6.991 0.536 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.716 7.809 1.699 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.755 5.963 -0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.433 6.989 -0.964 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.682 5.938 2.585 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.069 5.093 -1.243 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.936 4.406 3.663 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.688 3.560 -0.165 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.618 3.215 2.289 1.00 0.00 H new