USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 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 9 CYS SG : rot 180:sc= -0.29 USER MOD Single : A 12 LYS NZ :NH3+ -118:sc= 0 (180deg=-0.229) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 32:sc= 0.884 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 21 THR OG1 : rot 145:sc= 0.0972 USER MOD Single : A 26 SER OG : rot 5:sc= 0.837 USER MOD Single : A 37 ASN : amide:sc= -0.314 X(o=-0.31,f=-0.31) USER MOD Single : A 60 SER OG : rot 0:sc= 0.687 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.201 -9.516 0.762 1.00 0.00 N ATOM 83 CA CYS A 9 3.022 -8.526 0.074 1.00 0.00 C ATOM 84 C CYS A 9 3.116 -7.239 0.887 1.00 0.00 C ATOM 85 O CYS A 9 2.313 -7.002 1.789 1.00 0.00 O ATOM 86 CB CYS A 9 2.447 -8.229 -1.311 1.00 0.00 C ATOM 87 SG CYS A 9 3.570 -7.318 -2.396 1.00 0.00 S ATOM 0 HA CYS A 9 4.025 -8.937 -0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.179 -9.170 -1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.527 -7.657 -1.195 1.00 0.00 H new ATOM 0 HG CYS A 9 2.995 -7.117 -3.545 1.00 0.00 H new ATOM 93 N PHE A 10 4.104 -6.411 0.561 1.00 0.00 N ATOM 94 CA PHE A 10 4.305 -5.148 1.262 1.00 0.00 C ATOM 95 C PHE A 10 4.934 -4.108 0.340 1.00 0.00 C ATOM 96 O PHE A 10 5.482 -4.444 -0.710 1.00 0.00 O ATOM 97 CB PHE A 10 5.190 -5.358 2.492 1.00 0.00 C ATOM 98 CG PHE A 10 4.573 -6.252 3.529 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.548 -7.626 3.352 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.019 -5.719 4.682 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.980 -8.451 4.305 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.450 -6.539 5.638 1.00 0.00 C ATOM 103 CZ PHE A 10 3.432 -7.907 5.450 1.00 0.00 C ATOM 0 H PHE A 10 4.777 -6.592 -0.184 1.00 0.00 H new ATOM 0 HA PHE A 10 3.330 -4.781 1.583 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.142 -5.785 2.176 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.408 -4.390 2.942 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.977 -8.057 2.460 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.032 -4.650 4.835 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.965 -9.520 4.154 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.020 -6.110 6.531 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.990 -8.550 6.197 1.00 0.00 H new ATOM 113 N VAL A 11 4.851 -2.843 0.740 1.00 0.00 N ATOM 114 CA VAL A 11 5.412 -1.753 -0.049 1.00 0.00 C ATOM 115 C VAL A 11 5.824 -0.586 0.841 1.00 0.00 C ATOM 116 O VAL A 11 5.199 -0.323 1.869 1.00 0.00 O ATOM 117 CB VAL A 11 4.410 -1.251 -1.105 1.00 0.00 C ATOM 118 CG1 VAL A 11 4.029 -2.374 -2.057 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.176 -0.668 -0.433 1.00 0.00 C ATOM 0 H VAL A 11 4.400 -2.548 1.606 1.00 0.00 H new ATOM 0 HA VAL A 11 6.293 -2.149 -0.555 1.00 0.00 H new ATOM 0 HB VAL A 11 4.886 -0.461 -1.686 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.320 -2.000 -2.796 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.922 -2.740 -2.564 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.571 -3.188 -1.495 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.478 -0.318 -1.194 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.696 -1.435 0.174 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.469 0.168 0.203 1.00 0.00 H new ATOM 129 N LYS A 12 6.880 0.113 0.439 1.00 0.00 N ATOM 130 CA LYS A 12 7.377 1.255 1.199 1.00 0.00 C ATOM 131 C LYS A 12 6.997 2.566 0.519 1.00 0.00 C ATOM 132 O LYS A 12 7.292 2.775 -0.658 1.00 0.00 O ATOM 133 CB LYS A 12 8.897 1.169 1.353 1.00 0.00 C ATOM 134 CG LYS A 12 9.464 2.162 2.353 1.00 0.00 C ATOM 135 CD LYS A 12 10.975 2.271 2.235 1.00 0.00 C ATOM 136 CE LYS A 12 11.381 3.089 1.019 1.00 0.00 C ATOM 137 NZ LYS A 12 11.501 4.538 1.340 1.00 0.00 N ATOM 0 H LYS A 12 7.409 -0.091 -0.409 1.00 0.00 H new ATOM 0 HA LYS A 12 6.917 1.231 2.187 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.166 0.159 1.664 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.362 1.338 0.382 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.014 3.141 2.190 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.198 1.853 3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.379 2.732 3.136 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.409 1.273 2.165 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.333 2.722 0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.645 2.952 0.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.812 5.077 0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.312 4.686 2.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.463 4.865 1.116 1.00 0.00 H new ATOM 151 N ALA A 13 6.343 3.448 1.268 1.00 0.00 N ATOM 152 CA ALA A 13 5.926 4.740 0.738 1.00 0.00 C ATOM 153 C ALA A 13 7.132 5.623 0.433 1.00 0.00 C ATOM 154 O ALA A 13 7.735 6.203 1.337 1.00 0.00 O ATOM 155 CB ALA A 13 4.995 5.437 1.719 1.00 0.00 C ATOM 0 H ALA A 13 6.091 3.291 2.244 1.00 0.00 H new ATOM 0 HA ALA A 13 5.390 4.566 -0.195 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.691 6.401 1.310 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.113 4.819 1.885 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.513 5.591 2.665 1.00 0.00 H new ATOM 161 N LEU A 14 7.480 5.719 -0.846 1.00 0.00 N ATOM 162 CA LEU A 14 8.615 6.531 -1.270 1.00 0.00 C ATOM 163 C LEU A 14 8.450 7.978 -0.818 1.00 0.00 C ATOM 164 O LEU A 14 9.430 8.664 -0.526 1.00 0.00 O ATOM 165 CB LEU A 14 8.767 6.474 -2.792 1.00 0.00 C ATOM 166 CG LEU A 14 9.036 5.093 -3.389 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.478 5.003 -4.800 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.527 4.790 -3.383 1.00 0.00 C ATOM 0 H LEU A 14 6.993 5.245 -1.606 1.00 0.00 H new ATOM 0 HA LEU A 14 9.514 6.126 -0.805 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.858 6.872 -3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.582 7.137 -3.081 1.00 0.00 H new ATOM 0 HG LEU A 14 8.532 4.348 -2.773 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.679 4.013 -5.208 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.402 5.174 -4.777 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.952 5.757 -5.428 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.699 3.803 -3.812 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.053 5.539 -3.975 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.898 4.811 -2.358 1.00 0.00 H new ATOM 180 N TYR A 15 7.204 8.435 -0.760 1.00 0.00 N ATOM 181 CA TYR A 15 6.910 9.801 -0.342 1.00 0.00 C ATOM 182 C TYR A 15 5.635 9.852 0.494 1.00 0.00 C ATOM 183 O TYR A 15 4.634 9.218 0.160 1.00 0.00 O ATOM 184 CB TYR A 15 6.769 10.710 -1.564 1.00 0.00 C ATOM 185 CG TYR A 15 7.809 10.457 -2.631 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.638 9.447 -3.570 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.965 11.226 -2.700 1.00 0.00 C ATOM 188 CE1 TYR A 15 8.586 9.211 -4.547 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.917 10.998 -3.674 1.00 0.00 C ATOM 190 CZ TYR A 15 9.724 9.989 -4.595 1.00 0.00 C ATOM 191 OH TYR A 15 10.671 9.758 -5.566 1.00 0.00 O ATOM 0 H TYR A 15 6.382 7.880 -0.997 1.00 0.00 H new ATOM 0 HA TYR A 15 7.739 10.154 0.272 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.777 10.573 -1.995 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.836 11.749 -1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.748 8.836 -3.535 1.00 0.00 H new ATOM 0 HD2 TYR A 15 9.121 12.015 -1.980 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.437 8.422 -5.269 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.808 11.607 -3.715 1.00 0.00 H new ATOM 0 HH TYR A 15 11.409 10.394 -5.461 1.00 0.00 H new ATOM 201 N ASP A 16 5.680 10.612 1.583 1.00 0.00 N ATOM 202 CA ASP A 16 4.529 10.749 2.468 1.00 0.00 C ATOM 203 C ASP A 16 3.256 11.005 1.667 1.00 0.00 C ATOM 204 O ASP A 16 3.281 11.687 0.643 1.00 0.00 O ATOM 205 CB ASP A 16 4.757 11.888 3.464 1.00 0.00 C ATOM 206 CG ASP A 16 3.463 12.554 3.887 1.00 0.00 C ATOM 207 OD1 ASP A 16 2.855 12.094 4.876 1.00 0.00 O ATOM 208 OD2 ASP A 16 3.058 13.536 3.230 1.00 0.00 O ATOM 0 H ASP A 16 6.501 11.143 1.874 1.00 0.00 H new ATOM 0 HA ASP A 16 4.410 9.815 3.017 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.267 11.499 4.345 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.416 12.632 3.016 1.00 0.00 H new ATOM 213 N TYR A 17 2.144 10.453 2.141 1.00 0.00 N ATOM 214 CA TYR A 17 0.862 10.618 1.468 1.00 0.00 C ATOM 215 C TYR A 17 -0.185 11.186 2.421 1.00 0.00 C ATOM 216 O TYR A 17 -0.269 10.782 3.580 1.00 0.00 O ATOM 217 CB TYR A 17 0.381 9.279 0.905 1.00 0.00 C ATOM 218 CG TYR A 17 -1.016 9.331 0.330 1.00 0.00 C ATOM 219 CD1 TYR A 17 -2.118 9.540 1.150 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.235 9.169 -1.033 1.00 0.00 C ATOM 221 CE1 TYR A 17 -3.397 9.587 0.629 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.510 9.216 -1.562 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.588 9.425 -0.727 1.00 0.00 C ATOM 224 OH TYR A 17 -4.860 9.471 -1.250 1.00 0.00 O ATOM 0 H TYR A 17 2.105 9.887 2.989 1.00 0.00 H new ATOM 0 HA TYR A 17 1.000 11.322 0.647 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.072 8.951 0.129 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.412 8.530 1.696 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.973 9.668 2.212 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.394 9.004 -1.690 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.243 9.750 1.281 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.662 9.090 -2.624 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.410 10.085 -0.720 1.00 0.00 H new ATOM 234 N GLU A 18 -0.981 12.127 1.923 1.00 0.00 N ATOM 235 CA GLU A 18 -2.022 12.752 2.730 1.00 0.00 C ATOM 236 C GLU A 18 -3.406 12.285 2.289 1.00 0.00 C ATOM 237 O GLU A 18 -3.757 12.371 1.113 1.00 0.00 O ATOM 238 CB GLU A 18 -1.930 14.276 2.630 1.00 0.00 C ATOM 239 CG GLU A 18 -1.841 14.788 1.202 1.00 0.00 C ATOM 240 CD GLU A 18 -2.299 16.228 1.069 1.00 0.00 C ATOM 241 OE1 GLU A 18 -3.205 16.634 1.827 1.00 0.00 O ATOM 242 OE2 GLU A 18 -1.752 16.948 0.208 1.00 0.00 O ATOM 0 H GLU A 18 -0.925 12.473 0.965 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.870 12.453 3.767 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -2.803 14.717 3.111 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.055 14.616 3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.812 14.704 0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.449 14.156 0.555 1.00 0.00 H new ATOM 249 N GLY A 19 -4.189 11.789 3.242 1.00 0.00 N ATOM 250 CA GLY A 19 -5.526 11.315 2.933 1.00 0.00 C ATOM 251 C GLY A 19 -6.598 12.321 3.303 1.00 0.00 C ATOM 252 O GLY A 19 -6.780 12.639 4.477 1.00 0.00 O ATOM 0 H GLY A 19 -3.922 11.707 4.223 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.592 11.093 1.868 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.709 10.381 3.465 1.00 0.00 H new ATOM 256 N GLN A 20 -7.308 12.823 2.297 1.00 0.00 N ATOM 257 CA GLN A 20 -8.365 13.801 2.524 1.00 0.00 C ATOM 258 C GLN A 20 -9.449 13.230 3.432 1.00 0.00 C ATOM 259 O GLN A 20 -10.015 13.940 4.264 1.00 0.00 O ATOM 260 CB GLN A 20 -8.978 14.238 1.192 1.00 0.00 C ATOM 261 CG GLN A 20 -8.002 14.967 0.283 1.00 0.00 C ATOM 262 CD GLN A 20 -7.786 16.410 0.696 1.00 0.00 C ATOM 263 OE1 GLN A 20 -6.971 16.702 1.571 1.00 0.00 O ATOM 264 NE2 GLN A 20 -8.519 17.322 0.066 1.00 0.00 N ATOM 0 H GLN A 20 -7.170 12.569 1.319 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.924 14.668 3.016 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.359 13.359 0.672 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.831 14.887 1.390 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.046 14.444 0.289 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.374 14.938 -0.741 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.183 17.035 -0.653 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.418 18.309 0.302 1.00 0.00 H new ATOM 273 N THR A 21 -9.735 11.942 3.268 1.00 0.00 N ATOM 274 CA THR A 21 -10.751 11.276 4.072 1.00 0.00 C ATOM 275 C THR A 21 -10.255 9.926 4.578 1.00 0.00 C ATOM 276 O THR A 21 -9.308 9.359 4.034 1.00 0.00 O ATOM 277 CB THR A 21 -12.051 11.065 3.272 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.807 10.196 2.161 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.600 12.393 2.772 1.00 0.00 C ATOM 0 H THR A 21 -9.276 11.339 2.585 1.00 0.00 H new ATOM 0 HA THR A 21 -10.957 11.926 4.922 1.00 0.00 H new ATOM 0 HB THR A 21 -12.789 10.610 3.933 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.595 9.634 2.006 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.518 12.219 2.210 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.812 13.042 3.622 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.864 12.871 2.126 1.00 0.00 H new ATOM 287 N ASP A 22 -10.901 9.417 5.621 1.00 0.00 N ATOM 288 CA ASP A 22 -10.526 8.132 6.200 1.00 0.00 C ATOM 289 C ASP A 22 -10.272 7.098 5.107 1.00 0.00 C ATOM 290 O ASP A 22 -9.286 6.362 5.153 1.00 0.00 O ATOM 291 CB ASP A 22 -11.621 7.635 7.145 1.00 0.00 C ATOM 292 CG ASP A 22 -11.518 8.252 8.526 1.00 0.00 C ATOM 293 OD1 ASP A 22 -11.778 9.466 8.655 1.00 0.00 O ATOM 294 OD2 ASP A 22 -11.177 7.519 9.478 1.00 0.00 O ATOM 0 H ASP A 22 -11.687 9.874 6.083 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.605 8.271 6.766 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.597 7.866 6.719 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.559 6.550 7.229 1.00 0.00 H new ATOM 299 N ASP A 23 -11.167 7.048 4.127 1.00 0.00 N ATOM 300 CA ASP A 23 -11.040 6.104 3.023 1.00 0.00 C ATOM 301 C ASP A 23 -9.590 6.005 2.557 1.00 0.00 C ATOM 302 O ASP A 23 -9.098 4.918 2.259 1.00 0.00 O ATOM 303 CB ASP A 23 -11.936 6.526 1.858 1.00 0.00 C ATOM 304 CG ASP A 23 -13.273 7.067 2.322 1.00 0.00 C ATOM 305 OD1 ASP A 23 -13.713 6.692 3.429 1.00 0.00 O ATOM 306 OD2 ASP A 23 -13.879 7.867 1.579 1.00 0.00 O ATOM 0 H ASP A 23 -11.989 7.650 4.074 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.356 5.123 3.377 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.425 7.286 1.268 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.101 5.671 1.202 1.00 0.00 H new ATOM 311 N GLU A 24 -8.915 7.148 2.495 1.00 0.00 N ATOM 312 CA GLU A 24 -7.523 7.189 2.063 1.00 0.00 C ATOM 313 C GLU A 24 -6.588 6.786 3.200 1.00 0.00 C ATOM 314 O GLU A 24 -7.017 6.622 4.343 1.00 0.00 O ATOM 315 CB GLU A 24 -7.162 8.590 1.564 1.00 0.00 C ATOM 316 CG GLU A 24 -7.959 9.027 0.347 1.00 0.00 C ATOM 317 CD GLU A 24 -7.967 10.533 0.165 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.912 11.091 -0.202 1.00 0.00 O ATOM 319 OE2 GLU A 24 -9.028 11.152 0.389 1.00 0.00 O ATOM 0 H GLU A 24 -9.309 8.057 2.738 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.402 6.477 1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.323 9.306 2.370 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.100 8.617 1.321 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.540 8.559 -0.544 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.985 8.671 0.442 1.00 0.00 H new ATOM 326 N LEU A 25 -5.309 6.627 2.878 1.00 0.00 N ATOM 327 CA LEU A 25 -4.312 6.242 3.871 1.00 0.00 C ATOM 328 C LEU A 25 -3.197 7.279 3.954 1.00 0.00 C ATOM 329 O LEU A 25 -2.634 7.683 2.936 1.00 0.00 O ATOM 330 CB LEU A 25 -3.724 4.872 3.527 1.00 0.00 C ATOM 331 CG LEU A 25 -3.258 4.025 4.713 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.448 3.566 5.541 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.450 2.830 4.229 1.00 0.00 C ATOM 0 H LEU A 25 -4.938 6.759 1.937 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.805 6.187 4.842 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.473 4.306 2.974 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.877 5.020 2.857 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.617 4.640 5.345 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.097 2.965 6.380 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.986 4.436 5.918 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.115 2.968 4.920 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.127 2.239 5.086 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.067 2.214 3.575 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.576 3.180 3.679 1.00 0.00 H new ATOM 345 N SER A 26 -2.882 7.705 5.173 1.00 0.00 N ATOM 346 CA SER A 26 -1.835 8.697 5.389 1.00 0.00 C ATOM 347 C SER A 26 -0.627 8.071 6.079 1.00 0.00 C ATOM 348 O SER A 26 -0.716 7.615 7.219 1.00 0.00 O ATOM 349 CB SER A 26 -2.370 9.859 6.229 1.00 0.00 C ATOM 350 OG SER A 26 -2.548 9.472 7.580 1.00 0.00 O ATOM 0 H SER A 26 -3.337 7.379 6.026 1.00 0.00 H new ATOM 0 HA SER A 26 -1.521 9.075 4.416 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.677 10.699 6.176 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.319 10.202 5.818 1.00 0.00 H new ATOM 0 HG SER A 26 -2.214 8.559 7.706 1.00 0.00 H new ATOM 356 N PHE A 27 0.502 8.051 5.378 1.00 0.00 N ATOM 357 CA PHE A 27 1.729 7.480 5.921 1.00 0.00 C ATOM 358 C PHE A 27 2.916 8.405 5.672 1.00 0.00 C ATOM 359 O PHE A 27 2.970 9.135 4.682 1.00 0.00 O ATOM 360 CB PHE A 27 1.997 6.108 5.298 1.00 0.00 C ATOM 361 CG PHE A 27 1.472 5.973 3.897 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.090 6.630 2.845 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.361 5.189 3.632 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.609 6.508 1.555 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.125 5.063 2.344 1.00 0.00 C ATOM 366 CZ PHE A 27 0.500 5.723 1.304 1.00 0.00 C ATOM 0 H PHE A 27 0.593 8.424 4.433 1.00 0.00 H new ATOM 0 HA PHE A 27 1.601 7.364 6.997 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.071 5.923 5.294 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.543 5.339 5.923 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.958 7.244 3.035 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.131 4.670 4.441 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.100 7.026 0.744 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.992 4.449 2.151 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.123 5.626 0.297 1.00 0.00 H new ATOM 376 N PRO A 28 3.892 8.375 6.591 1.00 0.00 N ATOM 377 CA PRO A 28 5.097 9.204 6.494 1.00 0.00 C ATOM 378 C PRO A 28 6.017 8.761 5.362 1.00 0.00 C ATOM 379 O PRO A 28 5.717 7.806 4.646 1.00 0.00 O ATOM 380 CB PRO A 28 5.779 8.999 7.849 1.00 0.00 C ATOM 381 CG PRO A 28 5.298 7.668 8.317 1.00 0.00 C ATOM 382 CD PRO A 28 3.895 7.529 7.796 1.00 0.00 C ATOM 0 HA PRO A 28 4.858 10.245 6.275 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.865 9.016 7.753 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.509 9.787 8.552 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.935 6.868 7.940 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.318 7.606 9.405 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.655 6.492 7.559 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.160 7.868 8.526 1.00 0.00 H new ATOM 390 N GLU A 29 7.136 9.460 5.207 1.00 0.00 N ATOM 391 CA GLU A 29 8.099 9.137 4.160 1.00 0.00 C ATOM 392 C GLU A 29 8.893 7.884 4.519 1.00 0.00 C ATOM 393 O GLU A 29 9.828 7.936 5.318 1.00 0.00 O ATOM 394 CB GLU A 29 9.053 10.311 3.933 1.00 0.00 C ATOM 395 CG GLU A 29 10.016 10.099 2.777 1.00 0.00 C ATOM 396 CD GLU A 29 11.097 11.161 2.716 1.00 0.00 C ATOM 397 OE1 GLU A 29 11.875 11.273 3.685 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.163 11.880 1.697 1.00 0.00 O ATOM 0 H GLU A 29 7.399 10.253 5.792 1.00 0.00 H new ATOM 0 HA GLU A 29 7.546 8.945 3.240 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.469 11.212 3.747 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.625 10.484 4.844 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.481 9.118 2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.459 10.099 1.840 1.00 0.00 H new ATOM 405 N GLY A 30 8.513 6.758 3.923 1.00 0.00 N ATOM 406 CA GLY A 30 9.199 5.508 4.193 1.00 0.00 C ATOM 407 C GLY A 30 8.426 4.616 5.144 1.00 0.00 C ATOM 408 O GLY A 30 8.989 4.082 6.100 1.00 0.00 O ATOM 0 H GLY A 30 7.743 6.689 3.258 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.364 4.978 3.255 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.181 5.720 4.616 1.00 0.00 H new ATOM 412 N ALA A 31 7.133 4.457 4.884 1.00 0.00 N ATOM 413 CA ALA A 31 6.282 3.623 5.725 1.00 0.00 C ATOM 414 C ALA A 31 5.942 2.309 5.030 1.00 0.00 C ATOM 415 O ALA A 31 5.783 2.264 3.810 1.00 0.00 O ATOM 416 CB ALA A 31 5.010 4.372 6.093 1.00 0.00 C ATOM 0 H ALA A 31 6.651 4.894 4.098 1.00 0.00 H new ATOM 0 HA ALA A 31 6.831 3.389 6.637 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.383 3.738 6.721 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.267 5.281 6.637 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.467 4.634 5.185 1.00 0.00 H new ATOM 422 N ILE A 32 5.834 1.242 5.814 1.00 0.00 N ATOM 423 CA ILE A 32 5.513 -0.073 5.273 1.00 0.00 C ATOM 424 C ILE A 32 4.017 -0.354 5.363 1.00 0.00 C ATOM 425 O ILE A 32 3.427 -0.293 6.442 1.00 0.00 O ATOM 426 CB ILE A 32 6.278 -1.188 6.011 1.00 0.00 C ATOM 427 CG1 ILE A 32 7.774 -0.868 6.052 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.037 -2.531 5.338 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.460 -1.011 4.711 1.00 0.00 C ATOM 0 H ILE A 32 5.964 1.262 6.825 1.00 0.00 H new ATOM 0 HA ILE A 32 5.817 -0.066 4.226 1.00 0.00 H new ATOM 0 HB ILE A 32 5.909 -1.245 7.035 1.00 0.00 H new ATOM 0 HG12 ILE A 32 7.909 0.151 6.413 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.259 -1.528 6.771 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.584 -3.308 5.871 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.972 -2.760 5.355 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.382 -2.488 4.305 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.518 -0.769 4.816 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.356 -2.037 4.357 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.001 -0.331 3.993 1.00 0.00 H new ATOM 441 N ILE A 33 3.409 -0.664 4.223 1.00 0.00 N ATOM 442 CA ILE A 33 1.982 -0.958 4.173 1.00 0.00 C ATOM 443 C ILE A 33 1.731 -2.383 3.693 1.00 0.00 C ATOM 444 O ILE A 33 2.285 -2.815 2.683 1.00 0.00 O ATOM 445 CB ILE A 33 1.237 0.023 3.248 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.432 1.461 3.731 1.00 0.00 C ATOM 447 CG2 ILE A 33 -0.242 -0.326 3.188 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.336 2.488 2.625 1.00 0.00 C ATOM 0 H ILE A 33 3.882 -0.718 3.321 1.00 0.00 H new ATOM 0 HA ILE A 33 1.601 -0.847 5.188 1.00 0.00 H new ATOM 0 HB ILE A 33 1.651 -0.062 2.243 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.683 1.685 4.490 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.407 1.546 4.211 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.755 0.376 2.531 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.362 -1.338 2.802 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.671 -0.266 4.188 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.484 3.485 3.040 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.103 2.289 1.876 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.352 2.431 2.160 1.00 0.00 H new ATOM 460 N ARG A 34 0.889 -3.108 4.423 1.00 0.00 N ATOM 461 CA ARG A 34 0.563 -4.485 4.072 1.00 0.00 C ATOM 462 C ARG A 34 -0.543 -4.530 3.022 1.00 0.00 C ATOM 463 O ARG A 34 -1.663 -4.082 3.267 1.00 0.00 O ATOM 464 CB ARG A 34 0.132 -5.263 5.316 1.00 0.00 C ATOM 465 CG ARG A 34 0.043 -6.764 5.095 1.00 0.00 C ATOM 466 CD ARG A 34 -0.439 -7.484 6.345 1.00 0.00 C ATOM 467 NE ARG A 34 0.562 -7.462 7.409 1.00 0.00 N ATOM 468 CZ ARG A 34 0.702 -6.456 8.265 1.00 0.00 C ATOM 469 NH1 ARG A 34 -0.090 -5.396 8.184 1.00 0.00 N ATOM 470 NH2 ARG A 34 1.636 -6.510 9.206 1.00 0.00 N ATOM 0 H ARG A 34 0.420 -2.764 5.261 1.00 0.00 H new ATOM 0 HA ARG A 34 1.457 -4.949 3.654 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.839 -5.064 6.122 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.839 -4.895 5.646 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.637 -6.971 4.269 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.021 -7.149 4.806 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.357 -7.017 6.701 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.682 -8.517 6.097 1.00 0.00 H new ATOM 0 HE ARG A 34 1.187 -8.263 7.499 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.810 -5.351 7.463 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.020 -4.625 8.843 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.247 -7.324 9.272 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.743 -5.737 9.863 1.00 0.00 H new ATOM 484 N ILE A 35 -0.221 -5.074 1.853 1.00 0.00 N ATOM 485 CA ILE A 35 -1.187 -5.178 0.767 1.00 0.00 C ATOM 486 C ILE A 35 -2.237 -6.243 1.065 1.00 0.00 C ATOM 487 O ILE A 35 -1.997 -7.437 0.878 1.00 0.00 O ATOM 488 CB ILE A 35 -0.498 -5.512 -0.569 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.511 -4.422 -0.935 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.533 -5.676 -1.672 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.133 -3.119 -1.355 1.00 0.00 C ATOM 0 H ILE A 35 0.702 -5.449 1.634 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.673 -4.206 0.683 1.00 0.00 H new ATOM 0 HB ILE A 35 0.039 -6.454 -0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.161 -4.238 -0.080 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.145 -4.782 -1.745 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.031 -5.912 -2.610 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.216 -6.485 -1.413 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.095 -4.749 -1.784 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.642 -2.393 -1.600 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.761 -3.289 -2.230 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.745 -2.736 -0.538 1.00 0.00 H new ATOM 503 N LEU A 36 -3.401 -5.805 1.529 1.00 0.00 N ATOM 504 CA LEU A 36 -4.490 -6.720 1.852 1.00 0.00 C ATOM 505 C LEU A 36 -5.215 -7.172 0.588 1.00 0.00 C ATOM 506 O LEU A 36 -5.409 -8.366 0.366 1.00 0.00 O ATOM 507 CB LEU A 36 -5.479 -6.051 2.809 1.00 0.00 C ATOM 508 CG LEU A 36 -4.974 -5.802 4.230 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.838 -4.764 4.930 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.950 -7.101 5.023 1.00 0.00 C ATOM 0 H LEU A 36 -3.616 -4.821 1.690 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.062 -7.597 2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.780 -5.096 2.379 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.374 -6.671 2.866 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.956 -5.417 4.171 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.463 -4.600 5.940 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.804 -3.827 4.374 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.867 -5.120 4.978 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.588 -6.905 6.032 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.957 -7.515 5.073 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.288 -7.815 4.532 1.00 0.00 H new ATOM 522 N ASN A 37 -5.610 -6.209 -0.238 1.00 0.00 N ATOM 523 CA ASN A 37 -6.311 -6.508 -1.481 1.00 0.00 C ATOM 524 C ASN A 37 -5.885 -5.551 -2.590 1.00 0.00 C ATOM 525 O ASN A 37 -6.142 -4.349 -2.521 1.00 0.00 O ATOM 526 CB ASN A 37 -7.824 -6.422 -1.271 1.00 0.00 C ATOM 527 CG ASN A 37 -8.306 -7.333 -0.158 1.00 0.00 C ATOM 528 OD1 ASN A 37 -8.521 -8.527 -0.368 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.479 -6.772 1.033 1.00 0.00 N ATOM 0 H ASN A 37 -5.457 -5.215 -0.069 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.050 -7.523 -1.781 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.098 -5.393 -1.039 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.332 -6.686 -2.198 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.803 -7.335 1.820 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.288 -5.778 1.161 1.00 0.00 H new ATOM 647 N PHE A 46 -6.283 2.067 -7.413 1.00 0.00 N ATOM 648 CA PHE A 46 -5.848 2.191 -6.026 1.00 0.00 C ATOM 649 C PHE A 46 -5.895 0.839 -5.319 1.00 0.00 C ATOM 650 O PHE A 46 -6.697 -0.027 -5.666 1.00 0.00 O ATOM 651 CB PHE A 46 -6.726 3.199 -5.282 1.00 0.00 C ATOM 652 CG PHE A 46 -6.507 4.620 -5.716 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.623 4.977 -7.050 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.186 5.600 -4.790 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.421 6.283 -7.452 1.00 0.00 C ATOM 656 CE2 PHE A 46 -5.984 6.908 -5.186 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.103 7.251 -6.519 1.00 0.00 C ATOM 0 HA PHE A 46 -4.818 2.547 -6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.773 2.938 -5.434 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.530 3.120 -4.213 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.874 4.225 -7.784 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.093 5.338 -3.746 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.512 6.547 -8.495 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.733 7.662 -4.454 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.948 8.273 -6.831 1.00 0.00 H new ATOM 667 N TRP A 47 -5.029 0.668 -4.327 1.00 0.00 N ATOM 668 CA TRP A 47 -4.970 -0.578 -3.571 1.00 0.00 C ATOM 669 C TRP A 47 -5.510 -0.384 -2.159 1.00 0.00 C ATOM 670 O TRP A 47 -5.814 0.736 -1.750 1.00 0.00 O ATOM 671 CB TRP A 47 -3.532 -1.096 -3.513 1.00 0.00 C ATOM 672 CG TRP A 47 -3.091 -1.767 -4.779 1.00 0.00 C ATOM 673 CD1 TRP A 47 -3.894 -2.284 -5.756 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.743 -1.994 -5.204 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.126 -2.819 -6.762 1.00 0.00 N ATOM 676 CE2 TRP A 47 -1.803 -2.653 -6.448 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.491 -1.703 -4.656 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.659 -3.025 -7.149 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.644 -2.074 -5.353 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.553 -2.728 -6.588 1.00 0.00 C ATOM 0 H TRP A 47 -4.358 1.376 -4.027 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.593 -1.313 -4.081 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.862 -0.263 -3.299 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.440 -1.800 -2.686 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.974 -2.274 -5.740 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.483 -3.267 -7.606 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.411 -1.197 -3.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.726 -3.530 -8.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.617 -1.856 -4.938 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.458 -3.004 -7.108 1.00 0.00 H new ATOM 691 N GLU A 48 -5.628 -1.482 -1.418 1.00 0.00 N ATOM 692 CA GLU A 48 -6.133 -1.430 -0.051 1.00 0.00 C ATOM 693 C GLU A 48 -5.233 -2.224 0.892 1.00 0.00 C ATOM 694 O GLU A 48 -5.036 -3.425 0.715 1.00 0.00 O ATOM 695 CB GLU A 48 -7.561 -1.976 0.010 1.00 0.00 C ATOM 696 CG GLU A 48 -8.380 -1.411 1.158 1.00 0.00 C ATOM 697 CD GLU A 48 -9.872 -1.595 0.956 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.399 -1.099 -0.061 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.512 -2.235 1.817 1.00 0.00 O ATOM 0 H GLU A 48 -5.381 -2.417 -1.741 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.136 -0.388 0.268 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.066 -1.754 -0.930 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.522 -3.061 0.102 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.080 -1.897 2.087 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.160 -0.349 1.268 1.00 0.00 H new ATOM 706 N GLY A 49 -4.688 -1.541 1.894 1.00 0.00 N ATOM 707 CA GLY A 49 -3.815 -2.197 2.850 1.00 0.00 C ATOM 708 C GLY A 49 -3.816 -1.512 4.202 1.00 0.00 C ATOM 709 O GLY A 49 -4.211 -0.352 4.316 1.00 0.00 O ATOM 0 H GLY A 49 -4.835 -0.546 2.061 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.128 -3.234 2.971 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.799 -2.215 2.456 1.00 0.00 H new ATOM 713 N GLU A 50 -3.376 -2.232 5.229 1.00 0.00 N ATOM 714 CA GLU A 50 -3.331 -1.686 6.580 1.00 0.00 C ATOM 715 C GLU A 50 -1.932 -1.175 6.914 1.00 0.00 C ATOM 716 O GLU A 50 -0.933 -1.698 6.421 1.00 0.00 O ATOM 717 CB GLU A 50 -3.753 -2.748 7.598 1.00 0.00 C ATOM 718 CG GLU A 50 -3.873 -2.219 9.017 1.00 0.00 C ATOM 719 CD GLU A 50 -3.600 -3.283 10.062 1.00 0.00 C ATOM 720 OE1 GLU A 50 -2.798 -4.198 9.780 1.00 0.00 O ATOM 721 OE2 GLU A 50 -4.188 -3.201 11.160 1.00 0.00 O ATOM 0 H GLU A 50 -3.046 -3.194 5.151 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.027 -0.849 6.629 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.711 -3.169 7.294 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.028 -3.562 7.583 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.174 -1.394 9.153 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.875 -1.816 9.167 1.00 0.00 H new ATOM 793 N ILE A 55 -6.329 2.035 8.045 1.00 0.00 N ATOM 794 CA ILE A 55 -6.737 1.362 6.818 1.00 0.00 C ATOM 795 C ILE A 55 -7.357 2.346 5.832 1.00 0.00 C ATOM 796 O ILE A 55 -8.215 3.148 6.195 1.00 0.00 O ATOM 797 CB ILE A 55 -7.745 0.233 7.103 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.115 -0.828 8.006 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.225 -0.389 5.800 1.00 0.00 C ATOM 800 CD1 ILE A 55 -7.287 -0.545 9.482 1.00 0.00 C ATOM 0 HA ILE A 55 -5.837 0.931 6.380 1.00 0.00 H new ATOM 0 HB ILE A 55 -8.606 0.657 7.620 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -7.557 -1.798 7.776 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -6.051 -0.901 7.780 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -8.937 -1.185 6.017 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.709 0.373 5.189 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.374 -0.801 5.258 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -6.816 -1.338 10.062 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -6.820 0.409 9.726 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.349 -0.502 9.723 1.00 0.00 H new ATOM 812 N GLY A 56 -6.916 2.276 4.579 1.00 0.00 N ATOM 813 CA GLY A 56 -7.440 3.165 3.558 1.00 0.00 C ATOM 814 C GLY A 56 -7.050 2.734 2.158 1.00 0.00 C ATOM 815 O GLY A 56 -6.730 1.568 1.927 1.00 0.00 O ATOM 0 H GLY A 56 -6.206 1.620 4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.527 3.200 3.634 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -7.075 4.176 3.739 1.00 0.00 H new ATOM 819 N VAL A 57 -7.079 3.676 1.221 1.00 0.00 N ATOM 820 CA VAL A 57 -6.726 3.387 -0.164 1.00 0.00 C ATOM 821 C VAL A 57 -5.631 4.325 -0.660 1.00 0.00 C ATOM 822 O VAL A 57 -5.597 5.502 -0.300 1.00 0.00 O ATOM 823 CB VAL A 57 -7.950 3.508 -1.092 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.012 2.488 -0.712 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.515 4.920 -1.046 1.00 0.00 C ATOM 0 H VAL A 57 -7.343 4.646 1.396 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.360 2.361 -0.190 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.631 3.301 -2.114 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.869 2.589 -1.379 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.600 1.483 -0.801 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.330 2.660 0.316 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.379 4.988 -1.707 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.819 5.157 -0.026 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.753 5.628 -1.371 1.00 0.00 H new ATOM 835 N PHE A 58 -4.737 3.796 -1.489 1.00 0.00 N ATOM 836 CA PHE A 58 -3.640 4.586 -2.034 1.00 0.00 C ATOM 837 C PHE A 58 -3.522 4.384 -3.542 1.00 0.00 C ATOM 838 O PHE A 58 -3.981 3.386 -4.099 1.00 0.00 O ATOM 839 CB PHE A 58 -2.323 4.207 -1.353 1.00 0.00 C ATOM 840 CG PHE A 58 -2.192 2.736 -1.078 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.031 2.110 -0.172 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.228 1.980 -1.727 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.912 0.757 0.083 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.104 0.627 -1.476 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.948 0.014 -0.571 1.00 0.00 C ATOM 0 H PHE A 58 -4.751 2.824 -1.798 1.00 0.00 H new ATOM 0 HA PHE A 58 -3.851 5.638 -1.841 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.493 4.526 -1.983 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.239 4.753 -0.413 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.787 2.686 0.341 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.566 2.454 -2.437 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.572 0.281 0.793 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.348 0.049 -1.987 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.855 -1.044 -0.375 1.00 0.00 H new ATOM 855 N PRO A 59 -2.892 5.355 -4.221 1.00 0.00 N ATOM 856 CA PRO A 59 -2.698 5.307 -5.673 1.00 0.00 C ATOM 857 C PRO A 59 -1.700 4.233 -6.090 1.00 0.00 C ATOM 858 O PRO A 59 -1.395 4.081 -7.273 1.00 0.00 O ATOM 859 CB PRO A 59 -2.155 6.700 -6.004 1.00 0.00 C ATOM 860 CG PRO A 59 -1.510 7.164 -4.744 1.00 0.00 C ATOM 861 CD PRO A 59 -2.319 6.572 -3.623 1.00 0.00 C ATOM 0 HA PRO A 59 -3.619 5.057 -6.199 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.438 6.661 -6.824 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.955 7.374 -6.311 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.472 6.835 -4.693 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.502 8.252 -4.687 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.698 6.340 -2.758 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.096 7.257 -3.283 1.00 0.00 H new ATOM 869 N SER A 60 -1.194 3.489 -5.112 1.00 0.00 N ATOM 870 CA SER A 60 -0.228 2.430 -5.377 1.00 0.00 C ATOM 871 C SER A 60 0.843 2.905 -6.355 1.00 0.00 C ATOM 872 O SER A 60 1.294 2.149 -7.215 1.00 0.00 O ATOM 873 CB SER A 60 -0.934 1.194 -5.938 1.00 0.00 C ATOM 874 OG SER A 60 -1.413 1.432 -7.250 1.00 0.00 O ATOM 0 H SER A 60 -1.437 3.600 -4.128 1.00 0.00 H new ATOM 0 HA SER A 60 0.254 2.168 -4.435 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.244 0.350 -5.947 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.765 0.920 -5.288 1.00 0.00 H new ATOM 0 HG SER A 60 -1.184 2.346 -7.521 1.00 0.00 H new ATOM 880 N VAL A 61 1.246 4.164 -6.216 1.00 0.00 N ATOM 881 CA VAL A 61 2.264 4.742 -7.085 1.00 0.00 C ATOM 882 C VAL A 61 3.370 5.404 -6.271 1.00 0.00 C ATOM 883 O VAL A 61 4.524 5.457 -6.699 1.00 0.00 O ATOM 884 CB VAL A 61 1.658 5.780 -8.047 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.628 5.128 -8.957 1.00 0.00 C ATOM 886 CG2 VAL A 61 1.040 6.931 -7.268 1.00 0.00 C ATOM 0 H VAL A 61 0.883 4.804 -5.509 1.00 0.00 H new ATOM 0 HA VAL A 61 2.686 3.922 -7.667 1.00 0.00 H new ATOM 0 HB VAL A 61 2.457 6.181 -8.671 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.211 5.877 -9.630 1.00 0.00 H new ATOM 0 HG12 VAL A 61 1.105 4.341 -9.541 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.171 4.698 -8.353 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.616 7.655 -7.964 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.253 6.549 -6.618 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.807 7.415 -6.663 1.00 0.00 H new ATOM 896 N LEU A 62 3.011 5.907 -5.095 1.00 0.00 N ATOM 897 CA LEU A 62 3.974 6.566 -4.219 1.00 0.00 C ATOM 898 C LEU A 62 4.707 5.548 -3.352 1.00 0.00 C ATOM 899 O LEU A 62 5.469 5.914 -2.457 1.00 0.00 O ATOM 900 CB LEU A 62 3.267 7.593 -3.333 1.00 0.00 C ATOM 901 CG LEU A 62 2.517 8.708 -4.064 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.735 9.561 -3.078 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.487 9.567 -4.864 1.00 0.00 C ATOM 0 H LEU A 62 2.061 5.871 -4.726 1.00 0.00 H new ATOM 0 HA LEU A 62 4.706 7.077 -4.844 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.559 7.065 -2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.009 8.050 -2.678 1.00 0.00 H new ATOM 0 HG LEU A 62 1.810 8.251 -4.757 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.208 10.349 -3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.014 8.938 -2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.422 10.009 -2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.937 10.355 -5.378 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.218 10.015 -4.190 1.00 0.00 H new ATOM 0 HD23 LEU A 62 4.002 8.947 -5.598 1.00 0.00 H new ATOM 915 N VAL A 63 4.472 4.268 -3.624 1.00 0.00 N ATOM 916 CA VAL A 63 5.113 3.197 -2.871 1.00 0.00 C ATOM 917 C VAL A 63 5.978 2.329 -3.778 1.00 0.00 C ATOM 918 O VAL A 63 5.772 2.283 -4.990 1.00 0.00 O ATOM 919 CB VAL A 63 4.072 2.306 -2.167 1.00 0.00 C ATOM 920 CG1 VAL A 63 3.187 3.140 -1.253 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.236 1.553 -3.191 1.00 0.00 C ATOM 0 H VAL A 63 3.843 3.948 -4.360 1.00 0.00 H new ATOM 0 HA VAL A 63 5.743 3.672 -2.119 1.00 0.00 H new ATOM 0 HB VAL A 63 4.599 1.575 -1.554 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.458 2.494 -0.764 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.802 3.629 -0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.666 3.895 -1.841 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.506 0.929 -2.676 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.717 2.266 -3.832 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.886 0.924 -3.800 1.00 0.00 H new ATOM 931 N GLU A 64 6.947 1.642 -3.181 1.00 0.00 N ATOM 932 CA GLU A 64 7.844 0.775 -3.936 1.00 0.00 C ATOM 933 C GLU A 64 7.856 -0.636 -3.354 1.00 0.00 C ATOM 934 O GLU A 64 7.996 -0.818 -2.145 1.00 0.00 O ATOM 935 CB GLU A 64 9.262 1.349 -3.938 1.00 0.00 C ATOM 936 CG GLU A 64 10.300 0.406 -4.523 1.00 0.00 C ATOM 937 CD GLU A 64 9.970 -0.020 -5.940 1.00 0.00 C ATOM 938 OE1 GLU A 64 9.891 0.862 -6.821 1.00 0.00 O ATOM 939 OE2 GLU A 64 9.789 -1.234 -6.169 1.00 0.00 O ATOM 0 H GLU A 64 7.131 1.669 -2.178 1.00 0.00 H new ATOM 0 HA GLU A 64 7.479 0.723 -4.962 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.267 2.279 -4.506 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.545 1.598 -2.915 1.00 0.00 H new ATOM 0 HG2 GLU A 64 11.275 0.893 -4.512 1.00 0.00 H new ATOM 0 HG3 GLU A 64 10.379 -0.479 -3.891 1.00 0.00 H new ATOM 946 N GLU A 65 7.706 -1.630 -4.224 1.00 0.00 N ATOM 947 CA GLU A 65 7.698 -3.024 -3.796 1.00 0.00 C ATOM 948 C GLU A 65 9.002 -3.384 -3.090 1.00 0.00 C ATOM 949 O GLU A 65 10.078 -2.926 -3.478 1.00 0.00 O ATOM 950 CB GLU A 65 7.482 -3.948 -4.996 1.00 0.00 C ATOM 951 CG GLU A 65 6.018 -4.186 -5.326 1.00 0.00 C ATOM 952 CD GLU A 65 5.814 -5.367 -6.255 1.00 0.00 C ATOM 953 OE1 GLU A 65 6.305 -6.468 -5.930 1.00 0.00 O ATOM 954 OE2 GLU A 65 5.165 -5.189 -7.307 1.00 0.00 O ATOM 0 H GLU A 65 7.589 -1.496 -5.228 1.00 0.00 H new ATOM 0 HA GLU A 65 6.876 -3.157 -3.093 1.00 0.00 H new ATOM 0 HB2 GLU A 65 7.977 -3.519 -5.867 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.961 -4.907 -4.797 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.464 -4.355 -4.403 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.603 -3.290 -5.787 1.00 0.00 H new ATOM 961 N LEU A 66 8.899 -4.207 -2.052 1.00 0.00 N ATOM 962 CA LEU A 66 10.069 -4.629 -1.291 1.00 0.00 C ATOM 963 C LEU A 66 10.640 -5.930 -1.846 1.00 0.00 C ATOM 964 O LEU A 66 9.917 -6.911 -2.023 1.00 0.00 O ATOM 965 CB LEU A 66 9.706 -4.806 0.184 1.00 0.00 C ATOM 966 CG LEU A 66 9.150 -3.570 0.892 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.641 -3.932 2.278 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.212 -2.483 0.979 1.00 0.00 C ATOM 0 H LEU A 66 8.017 -4.595 -1.718 1.00 0.00 H new ATOM 0 HA LEU A 66 10.829 -3.853 -1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.971 -5.607 0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.596 -5.137 0.719 1.00 0.00 H new ATOM 0 HG LEU A 66 8.313 -3.187 0.309 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.249 -3.040 2.766 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.849 -4.676 2.192 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.459 -4.340 2.871 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.799 -1.611 1.486 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.069 -2.856 1.539 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.529 -2.203 -0.026 1.00 0.00 H new