USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 297 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 12 GLN : amide:sc= -0.021 K(o=-0.021,f=-0.98) USER MOD Single : A 13 GLN : amide:sc= -0.358 X(o=-0.36,f=-0.22) USER MOD Single : A 14 GLN : amide:sc= -0.0981 X(o=-0.098,f=-0.011) USER MOD Single : A 17 GLN : amide:sc= -2.64! K(o=-2.6!,f=-0.76) USER MOD Single : A 19 ASN : amide:sc= -1.51 K(o=-1.5,f=-2.7!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -156:sc= -2.6! (180deg=-5.11!) USER MOD Single : A 25 ASN : amide:sc= -0.237 X(o=-0.24,f=0) USER MOD Single : A 29 ASN : amide:sc= 0.887 K(o=0.89,f=-2.5!) USER MOD Single : A 31 GLN : amide:sc= -2.65 K(o=-2.7,f=-0.41) USER MOD Single : A 36 THR OG1 : rot -100:sc= -0.567! USER MOD Single : A 41 ASN : amide:sc= -0.0692 X(o=-0.069,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 123 N ARG A 10 9.454 1.265 -1.937 1.00 0.31 N ATOM 124 CA ARG A 10 8.283 0.867 -2.706 1.00 0.30 C ATOM 125 C ARG A 10 7.016 1.358 -2.020 1.00 0.21 C ATOM 126 O ARG A 10 6.177 2.027 -2.629 1.00 0.18 O ATOM 127 CB ARG A 10 8.230 -0.656 -2.872 1.00 0.39 C ATOM 128 CG ARG A 10 9.506 -1.247 -3.444 1.00 0.52 C ATOM 129 CD ARG A 10 9.832 -0.674 -4.817 1.00 0.71 C ATOM 130 NE ARG A 10 8.781 -0.948 -5.804 1.00 1.28 N ATOM 131 CZ ARG A 10 8.609 -0.248 -6.927 1.00 1.73 C ATOM 132 NH1 ARG A 10 9.397 0.779 -7.205 1.00 1.45 N ATOM 133 NH2 ARG A 10 7.645 -0.579 -7.778 1.00 2.74 N ATOM 0 HA ARG A 10 8.354 1.319 -3.695 1.00 0.30 H new ATOM 0 HB2 ARG A 10 8.030 -1.113 -1.903 1.00 0.39 H new ATOM 0 HB3 ARG A 10 7.395 -0.914 -3.524 1.00 0.39 H new ATOM 0 HG2 ARG A 10 10.334 -1.051 -2.763 1.00 0.52 H new ATOM 0 HG3 ARG A 10 9.403 -2.330 -3.518 1.00 0.52 H new ATOM 0 HD2 ARG A 10 9.975 0.403 -4.733 1.00 0.71 H new ATOM 0 HD3 ARG A 10 10.774 -1.094 -5.168 1.00 0.71 H new ATOM 0 HE ARG A 10 8.142 -1.722 -5.620 1.00 1.28 H new ATOM 0 HH11 ARG A 10 10.142 1.040 -6.559 1.00 1.45 H new ATOM 0 HH12 ARG A 10 9.259 1.309 -8.065 1.00 1.45 H new ATOM 0 HH21 ARG A 10 7.034 -1.370 -7.574 1.00 2.74 H new ATOM 0 HH22 ARG A 10 7.515 -0.042 -8.636 1.00 2.74 H new ATOM 147 N PHE A 11 6.912 1.072 -0.730 1.00 0.19 N ATOM 148 CA PHE A 11 5.688 1.328 0.010 1.00 0.17 C ATOM 149 C PHE A 11 5.334 2.807 0.024 1.00 0.15 C ATOM 150 O PHE A 11 4.254 3.173 -0.402 1.00 0.12 O ATOM 151 CB PHE A 11 5.795 0.825 1.448 1.00 0.22 C ATOM 152 CG PHE A 11 5.764 -0.670 1.603 1.00 0.21 C ATOM 153 CD1 PHE A 11 6.745 -1.475 1.049 1.00 0.56 C ATOM 154 CD2 PHE A 11 4.746 -1.262 2.319 1.00 0.44 C ATOM 155 CE1 PHE A 11 6.701 -2.846 1.204 1.00 0.56 C ATOM 156 CE2 PHE A 11 4.696 -2.627 2.478 1.00 0.46 C ATOM 157 CZ PHE A 11 5.674 -3.423 1.921 1.00 0.23 C ATOM 0 H PHE A 11 7.663 0.662 -0.175 1.00 0.19 H new ATOM 0 HA PHE A 11 4.896 0.784 -0.505 1.00 0.17 H new ATOM 0 HB2 PHE A 11 6.722 1.201 1.880 1.00 0.22 H new ATOM 0 HB3 PHE A 11 4.977 1.252 2.028 1.00 0.22 H new ATOM 0 HD1 PHE A 11 7.553 -1.026 0.490 1.00 0.56 H new ATOM 0 HD2 PHE A 11 3.977 -0.646 2.761 1.00 0.44 H new ATOM 0 HE1 PHE A 11 7.469 -3.465 0.765 1.00 0.56 H new ATOM 0 HE2 PHE A 11 3.890 -3.076 3.040 1.00 0.46 H new ATOM 0 HZ PHE A 11 5.636 -4.495 2.046 1.00 0.23 H new ATOM 167 N GLN A 12 6.260 3.654 0.468 1.00 0.20 N ATOM 168 CA GLN A 12 5.952 5.064 0.711 1.00 0.22 C ATOM 169 C GLN A 12 5.471 5.748 -0.558 1.00 0.20 C ATOM 170 O GLN A 12 4.525 6.529 -0.525 1.00 0.21 O ATOM 171 CB GLN A 12 7.178 5.795 1.255 1.00 0.32 C ATOM 172 CG GLN A 12 6.845 7.086 1.982 1.00 0.36 C ATOM 173 CD GLN A 12 8.069 7.944 2.248 1.00 0.54 C ATOM 174 OE1 GLN A 12 9.014 7.964 1.454 1.00 1.14 O ATOM 175 NE2 GLN A 12 8.077 8.633 3.378 1.00 1.26 N ATOM 0 H GLN A 12 7.226 3.392 0.666 1.00 0.20 H new ATOM 0 HA GLN A 12 5.153 5.104 1.451 1.00 0.22 H new ATOM 0 HB2 GLN A 12 7.713 5.133 1.935 1.00 0.32 H new ATOM 0 HB3 GLN A 12 7.854 6.017 0.429 1.00 0.32 H new ATOM 0 HG2 GLN A 12 6.129 7.656 1.391 1.00 0.36 H new ATOM 0 HG3 GLN A 12 6.360 6.850 2.929 1.00 0.36 H new ATOM 0 HE21 GLN A 12 7.276 8.590 4.008 1.00 1.26 H new ATOM 0 HE22 GLN A 12 8.885 9.208 3.619 1.00 1.26 H new ATOM 184 N GLN A 13 6.112 5.430 -1.678 1.00 0.21 N ATOM 185 CA GLN A 13 5.731 6.005 -2.962 1.00 0.23 C ATOM 186 C GLN A 13 4.308 5.606 -3.308 1.00 0.19 C ATOM 187 O GLN A 13 3.471 6.443 -3.664 1.00 0.21 O ATOM 188 CB GLN A 13 6.684 5.544 -4.065 1.00 0.28 C ATOM 189 CG GLN A 13 8.122 5.960 -3.829 1.00 0.37 C ATOM 190 CD GLN A 13 8.237 7.422 -3.502 1.00 0.59 C ATOM 191 OE1 GLN A 13 8.352 8.265 -4.391 1.00 1.19 O ATOM 192 NE2 GLN A 13 8.202 7.732 -2.228 1.00 0.44 N ATOM 0 H GLN A 13 6.896 4.779 -1.722 1.00 0.21 H new ATOM 0 HA GLN A 13 5.791 7.091 -2.884 1.00 0.23 H new ATOM 0 HB2 GLN A 13 6.636 4.458 -4.146 1.00 0.28 H new ATOM 0 HB3 GLN A 13 6.348 5.950 -5.019 1.00 0.28 H new ATOM 0 HG2 GLN A 13 8.541 5.372 -3.013 1.00 0.37 H new ATOM 0 HG3 GLN A 13 8.714 5.739 -4.717 1.00 0.37 H new ATOM 0 HE21 GLN A 13 8.105 6.998 -1.527 1.00 0.44 H new ATOM 0 HE22 GLN A 13 8.271 8.708 -1.938 1.00 0.44 H new ATOM 201 N GLN A 14 4.035 4.321 -3.167 1.00 0.16 N ATOM 202 CA GLN A 14 2.695 3.805 -3.401 1.00 0.15 C ATOM 203 C GLN A 14 1.712 4.338 -2.357 1.00 0.13 C ATOM 204 O GLN A 14 0.514 4.450 -2.614 1.00 0.14 O ATOM 205 CB GLN A 14 2.700 2.281 -3.390 1.00 0.16 C ATOM 206 CG GLN A 14 2.978 1.652 -4.749 1.00 0.22 C ATOM 207 CD GLN A 14 4.440 1.642 -5.128 1.00 0.53 C ATOM 208 OE1 GLN A 14 4.956 2.591 -5.712 1.00 1.24 O ATOM 209 NE2 GLN A 14 5.106 0.541 -4.823 1.00 0.37 N ATOM 0 H GLN A 14 4.720 3.617 -2.893 1.00 0.16 H new ATOM 0 HA GLN A 14 2.370 4.148 -4.383 1.00 0.15 H new ATOM 0 HB2 GLN A 14 3.452 1.936 -2.681 1.00 0.16 H new ATOM 0 HB3 GLN A 14 1.734 1.927 -3.028 1.00 0.16 H new ATOM 0 HG2 GLN A 14 2.605 0.628 -4.748 1.00 0.22 H new ATOM 0 HG3 GLN A 14 2.418 2.194 -5.511 1.00 0.22 H new ATOM 0 HE21 GLN A 14 4.635 -0.222 -4.337 1.00 0.37 H new ATOM 0 HE22 GLN A 14 6.091 0.455 -5.074 1.00 0.37 H new ATOM 218 N LEU A 15 2.232 4.676 -1.188 1.00 0.13 N ATOM 219 CA LEU A 15 1.417 5.208 -0.100 1.00 0.13 C ATOM 220 C LEU A 15 0.991 6.632 -0.378 1.00 0.15 C ATOM 221 O LEU A 15 -0.100 7.031 0.013 1.00 0.17 O ATOM 222 CB LEU A 15 2.161 5.146 1.234 1.00 0.15 C ATOM 223 CG LEU A 15 2.494 3.737 1.704 1.00 0.14 C ATOM 224 CD1 LEU A 15 3.015 3.744 3.122 1.00 0.20 C ATOM 225 CD2 LEU A 15 1.283 2.841 1.586 1.00 0.16 C ATOM 0 H LEU A 15 3.224 4.591 -0.964 1.00 0.13 H new ATOM 0 HA LEU A 15 0.527 4.582 -0.034 1.00 0.13 H new ATOM 0 HB2 LEU A 15 3.087 5.715 1.147 1.00 0.15 H new ATOM 0 HB3 LEU A 15 1.556 5.637 1.997 1.00 0.15 H new ATOM 0 HG LEU A 15 3.281 3.344 1.061 1.00 0.14 H new ATOM 0 HD11 LEU A 15 3.244 2.724 3.430 1.00 0.20 H new ATOM 0 HD12 LEU A 15 3.919 4.351 3.175 1.00 0.20 H new ATOM 0 HD13 LEU A 15 2.258 4.162 3.786 1.00 0.20 H new ATOM 0 HD21 LEU A 15 1.538 1.837 1.926 1.00 0.16 H new ATOM 0 HD22 LEU A 15 0.475 3.238 2.201 1.00 0.16 H new ATOM 0 HD23 LEU A 15 0.960 2.800 0.546 1.00 0.16 H new ATOM 237 N GLU A 16 1.859 7.404 -1.023 1.00 0.16 N ATOM 238 CA GLU A 16 1.508 8.756 -1.445 1.00 0.19 C ATOM 239 C GLU A 16 0.552 8.689 -2.624 1.00 0.16 C ATOM 240 O GLU A 16 -0.263 9.586 -2.845 1.00 0.17 O ATOM 241 CB GLU A 16 2.757 9.547 -1.819 1.00 0.28 C ATOM 242 CG GLU A 16 3.834 9.466 -0.757 1.00 0.37 C ATOM 243 CD GLU A 16 5.043 10.317 -1.079 1.00 0.54 C ATOM 244 OE1 GLU A 16 5.973 9.805 -1.740 1.00 0.62 O ATOM 245 OE2 GLU A 16 5.076 11.496 -0.675 1.00 0.88 O ATOM 0 H GLU A 16 2.808 7.118 -1.265 1.00 0.16 H new ATOM 0 HA GLU A 16 1.020 9.268 -0.616 1.00 0.19 H new ATOM 0 HB2 GLU A 16 3.152 9.171 -2.762 1.00 0.28 H new ATOM 0 HB3 GLU A 16 2.488 10.591 -1.980 1.00 0.28 H new ATOM 0 HG2 GLU A 16 3.418 9.782 0.200 1.00 0.37 H new ATOM 0 HG3 GLU A 16 4.147 8.428 -0.642 1.00 0.37 H new ATOM 252 N GLN A 17 0.655 7.606 -3.370 1.00 0.15 N ATOM 253 CA GLN A 17 -0.274 7.334 -4.444 1.00 0.17 C ATOM 254 C GLN A 17 -1.672 7.105 -3.877 1.00 0.17 C ATOM 255 O GLN A 17 -2.623 7.768 -4.285 1.00 0.22 O ATOM 256 CB GLN A 17 0.196 6.119 -5.220 1.00 0.18 C ATOM 257 CG GLN A 17 -0.757 5.684 -6.322 1.00 0.27 C ATOM 258 CD GLN A 17 -0.103 4.764 -7.335 1.00 0.27 C ATOM 259 OE1 GLN A 17 -0.488 4.739 -8.500 1.00 0.37 O ATOM 260 NE2 GLN A 17 0.901 4.019 -6.904 1.00 0.18 N ATOM 0 H GLN A 17 1.379 6.897 -3.249 1.00 0.15 H new ATOM 0 HA GLN A 17 -0.315 8.189 -5.119 1.00 0.17 H new ATOM 0 HB2 GLN A 17 1.170 6.336 -5.660 1.00 0.18 H new ATOM 0 HB3 GLN A 17 0.337 5.290 -4.527 1.00 0.18 H new ATOM 0 HG2 GLN A 17 -1.613 5.177 -5.877 1.00 0.27 H new ATOM 0 HG3 GLN A 17 -1.140 6.567 -6.834 1.00 0.27 H new ATOM 0 HE21 GLN A 17 1.191 4.069 -5.927 1.00 0.18 H new ATOM 0 HE22 GLN A 17 1.386 3.394 -7.548 1.00 0.18 H new ATOM 269 N LEU A 18 -1.783 6.188 -2.907 1.00 0.14 N ATOM 270 CA LEU A 18 -3.056 5.933 -2.241 1.00 0.14 C ATOM 271 C LEU A 18 -3.495 7.183 -1.530 1.00 0.13 C ATOM 272 O LEU A 18 -4.673 7.524 -1.488 1.00 0.15 O ATOM 273 CB LEU A 18 -2.925 4.821 -1.209 1.00 0.12 C ATOM 274 CG LEU A 18 -2.788 3.408 -1.738 1.00 0.14 C ATOM 275 CD1 LEU A 18 -2.490 2.500 -0.578 1.00 0.16 C ATOM 276 CD2 LEU A 18 -4.062 2.966 -2.425 1.00 0.17 C ATOM 0 H LEU A 18 -1.008 5.616 -2.571 1.00 0.14 H new ATOM 0 HA LEU A 18 -3.782 5.633 -2.997 1.00 0.14 H new ATOM 0 HB2 LEU A 18 -2.056 5.036 -0.587 1.00 0.12 H new ATOM 0 HB3 LEU A 18 -3.799 4.857 -0.559 1.00 0.12 H new ATOM 0 HG LEU A 18 -1.982 3.368 -2.471 1.00 0.14 H new ATOM 0 HD11 LEU A 18 -2.387 1.475 -0.935 1.00 0.16 H new ATOM 0 HD12 LEU A 18 -1.562 2.813 -0.100 1.00 0.16 H new ATOM 0 HD13 LEU A 18 -3.305 2.552 0.144 1.00 0.16 H new ATOM 0 HD21 LEU A 18 -3.941 1.949 -2.797 1.00 0.17 H new ATOM 0 HD22 LEU A 18 -4.888 2.997 -1.714 1.00 0.17 H new ATOM 0 HD23 LEU A 18 -4.276 3.634 -3.259 1.00 0.17 H new ATOM 288 N ASN A 19 -2.511 7.851 -0.969 1.00 0.13 N ATOM 289 CA ASN A 19 -2.696 9.128 -0.299 1.00 0.15 C ATOM 290 C ASN A 19 -3.478 10.087 -1.183 1.00 0.18 C ATOM 291 O ASN A 19 -4.316 10.853 -0.718 1.00 0.20 O ATOM 292 CB ASN A 19 -1.317 9.711 0.006 1.00 0.17 C ATOM 293 CG ASN A 19 -1.342 10.890 0.957 1.00 0.22 C ATOM 294 OD1 ASN A 19 -1.230 10.724 2.170 1.00 0.25 O ATOM 295 ND2 ASN A 19 -1.468 12.089 0.410 1.00 0.25 N ATOM 0 H ASN A 19 -1.546 7.522 -0.963 1.00 0.13 H new ATOM 0 HA ASN A 19 -3.260 8.982 0.622 1.00 0.15 H new ATOM 0 HB2 ASN A 19 -0.689 8.928 0.431 1.00 0.17 H new ATOM 0 HB3 ASN A 19 -0.850 10.021 -0.929 1.00 0.17 H new ATOM 0 HD21 ASN A 19 -1.475 12.921 1.000 1.00 0.25 H new ATOM 0 HD22 ASN A 19 -1.558 12.181 -0.602 1.00 0.25 H new ATOM 302 N SER A 20 -3.208 10.002 -2.471 1.00 0.21 N ATOM 303 CA SER A 20 -3.821 10.890 -3.452 1.00 0.26 C ATOM 304 C SER A 20 -5.165 10.328 -3.905 1.00 0.26 C ATOM 305 O SER A 20 -6.015 11.047 -4.432 1.00 0.34 O ATOM 306 CB SER A 20 -2.889 11.065 -4.652 1.00 0.36 C ATOM 307 OG SER A 20 -3.354 12.075 -5.536 1.00 0.66 O ATOM 0 H SER A 20 -2.562 9.321 -2.870 1.00 0.21 H new ATOM 0 HA SER A 20 -3.989 11.863 -2.991 1.00 0.26 H new ATOM 0 HB2 SER A 20 -1.889 11.320 -4.302 1.00 0.36 H new ATOM 0 HB3 SER A 20 -2.807 10.120 -5.190 1.00 0.36 H new ATOM 0 HG SER A 20 -2.734 12.161 -6.290 1.00 0.66 H new ATOM 313 N MET A 21 -5.340 9.033 -3.676 1.00 0.22 N ATOM 314 CA MET A 21 -6.566 8.318 -4.022 1.00 0.24 C ATOM 315 C MET A 21 -7.673 8.685 -3.051 1.00 0.25 C ATOM 316 O MET A 21 -8.860 8.524 -3.338 1.00 0.38 O ATOM 317 CB MET A 21 -6.304 6.812 -3.943 1.00 0.24 C ATOM 318 CG MET A 21 -5.179 6.348 -4.844 1.00 0.30 C ATOM 319 SD MET A 21 -5.747 5.813 -6.470 1.00 0.79 S ATOM 320 CE MET A 21 -6.869 4.493 -6.018 1.00 1.41 C ATOM 0 H MET A 21 -4.631 8.443 -3.242 1.00 0.22 H new ATOM 0 HA MET A 21 -6.872 8.593 -5.032 1.00 0.24 H new ATOM 0 HB2 MET A 21 -6.068 6.546 -2.913 1.00 0.24 H new ATOM 0 HB3 MET A 21 -7.216 6.278 -4.209 1.00 0.24 H new ATOM 0 HG2 MET A 21 -4.461 7.159 -4.966 1.00 0.30 H new ATOM 0 HG3 MET A 21 -4.651 5.525 -4.362 1.00 0.30 H new ATOM 0 HE1 MET A 21 -6.970 3.800 -6.853 1.00 1.41 H new ATOM 0 HE2 MET A 21 -6.476 3.962 -5.151 1.00 1.41 H new ATOM 0 HE3 MET A 21 -7.845 4.913 -5.774 1.00 1.41 H new ATOM 330 N GLY A 22 -7.262 9.197 -1.903 1.00 0.18 N ATOM 331 CA GLY A 22 -8.181 9.439 -0.820 1.00 0.18 C ATOM 332 C GLY A 22 -7.975 8.430 0.287 1.00 0.16 C ATOM 333 O GLY A 22 -8.824 8.255 1.161 1.00 0.19 O ATOM 0 H GLY A 22 -6.295 9.451 -1.703 1.00 0.18 H new ATOM 0 HA2 GLY A 22 -8.037 10.447 -0.432 1.00 0.18 H new ATOM 0 HA3 GLY A 22 -9.206 9.382 -1.186 1.00 0.18 H new ATOM 337 N PHE A 23 -6.835 7.751 0.231 1.00 0.14 N ATOM 338 CA PHE A 23 -6.471 6.753 1.220 1.00 0.14 C ATOM 339 C PHE A 23 -5.264 7.219 2.016 1.00 0.11 C ATOM 340 O PHE A 23 -4.143 7.235 1.516 1.00 0.11 O ATOM 341 CB PHE A 23 -6.177 5.425 0.526 1.00 0.16 C ATOM 342 CG PHE A 23 -7.413 4.729 0.042 1.00 0.21 C ATOM 343 CD1 PHE A 23 -8.190 3.996 0.919 1.00 0.25 C ATOM 344 CD2 PHE A 23 -7.808 4.824 -1.283 1.00 0.30 C ATOM 345 CE1 PHE A 23 -9.339 3.367 0.485 1.00 0.32 C ATOM 346 CE2 PHE A 23 -8.955 4.193 -1.725 1.00 0.37 C ATOM 347 CZ PHE A 23 -9.722 3.465 -0.838 1.00 0.36 C ATOM 0 H PHE A 23 -6.139 7.880 -0.503 1.00 0.14 H new ATOM 0 HA PHE A 23 -7.302 6.612 1.911 1.00 0.14 H new ATOM 0 HB2 PHE A 23 -5.513 5.603 -0.320 1.00 0.16 H new ATOM 0 HB3 PHE A 23 -5.645 4.771 1.217 1.00 0.16 H new ATOM 0 HD1 PHE A 23 -7.895 3.915 1.955 1.00 0.25 H new ATOM 0 HD2 PHE A 23 -7.213 5.398 -1.978 1.00 0.30 H new ATOM 0 HE1 PHE A 23 -9.939 2.798 1.180 1.00 0.32 H new ATOM 0 HE2 PHE A 23 -9.250 4.269 -2.761 1.00 0.37 H new ATOM 0 HZ PHE A 23 -10.621 2.972 -1.178 1.00 0.36 H new ATOM 357 N ILE A 24 -5.502 7.593 3.254 1.00 0.12 N ATOM 358 CA ILE A 24 -4.464 8.166 4.098 1.00 0.12 C ATOM 359 C ILE A 24 -4.330 7.389 5.389 1.00 0.15 C ATOM 360 O ILE A 24 -3.621 7.801 6.313 1.00 0.23 O ATOM 361 CB ILE A 24 -4.707 9.661 4.425 1.00 0.14 C ATOM 362 CG1 ILE A 24 -6.200 9.974 4.608 1.00 0.13 C ATOM 363 CG2 ILE A 24 -4.108 10.544 3.345 1.00 0.19 C ATOM 364 CD1 ILE A 24 -6.952 10.174 3.303 1.00 0.14 C ATOM 0 H ILE A 24 -6.413 7.511 3.706 1.00 0.12 H new ATOM 0 HA ILE A 24 -3.539 8.098 3.525 1.00 0.12 H new ATOM 0 HB ILE A 24 -4.211 9.873 5.372 1.00 0.14 H new ATOM 0 HG12 ILE A 24 -6.666 9.160 5.163 1.00 0.13 H new ATOM 0 HG13 ILE A 24 -6.301 10.873 5.215 1.00 0.13 H new ATOM 0 HG21 ILE A 24 -4.287 11.591 3.590 1.00 0.19 H new ATOM 0 HG22 ILE A 24 -3.035 10.365 3.282 1.00 0.19 H new ATOM 0 HG23 ILE A 24 -4.571 10.311 2.386 1.00 0.19 H new ATOM 0 HD11 ILE A 24 -7.999 10.391 3.516 1.00 0.14 H new ATOM 0 HD12 ILE A 24 -6.513 11.007 2.754 1.00 0.14 H new ATOM 0 HD13 ILE A 24 -6.884 9.268 2.701 1.00 0.14 H new ATOM 376 N ASN A 25 -5.013 6.259 5.450 1.00 0.18 N ATOM 377 CA ASN A 25 -4.848 5.333 6.553 1.00 0.21 C ATOM 378 C ASN A 25 -3.541 4.603 6.334 1.00 0.18 C ATOM 379 O ASN A 25 -3.543 3.491 5.826 1.00 0.17 O ATOM 380 CB ASN A 25 -5.998 4.315 6.603 1.00 0.28 C ATOM 381 CG ASN A 25 -6.341 3.850 8.012 1.00 1.19 C ATOM 382 OD1 ASN A 25 -7.490 3.517 8.298 1.00 1.80 O ATOM 383 ND2 ASN A 25 -5.365 3.823 8.902 1.00 1.84 N ATOM 0 H ASN A 25 -5.688 5.962 4.746 1.00 0.18 H new ATOM 0 HA ASN A 25 -4.850 5.880 7.496 1.00 0.21 H new ATOM 0 HB2 ASN A 25 -6.885 4.759 6.150 1.00 0.28 H new ATOM 0 HB3 ASN A 25 -5.731 3.448 5.998 1.00 0.28 H new ATOM 0 HD21 ASN A 25 -5.554 3.520 9.857 1.00 1.84 H new ATOM 0 HD22 ASN A 25 -4.422 4.105 8.634 1.00 1.84 H new ATOM 390 N ARG A 26 -2.434 5.254 6.678 1.00 0.22 N ATOM 391 CA ARG A 26 -1.105 4.729 6.388 1.00 0.25 C ATOM 392 C ARG A 26 -0.999 3.268 6.768 1.00 0.23 C ATOM 393 O ARG A 26 -0.518 2.457 5.985 1.00 0.24 O ATOM 394 CB ARG A 26 -0.039 5.535 7.120 1.00 0.45 C ATOM 395 CG ARG A 26 0.551 6.650 6.285 1.00 0.60 C ATOM 396 CD ARG A 26 1.380 6.083 5.145 1.00 0.51 C ATOM 397 NE ARG A 26 1.121 6.791 3.899 1.00 0.95 N ATOM 398 CZ ARG A 26 1.782 7.881 3.483 1.00 1.10 C ATOM 399 NH1 ARG A 26 2.828 8.353 4.154 1.00 1.42 N ATOM 400 NH2 ARG A 26 1.414 8.488 2.364 1.00 1.63 N ATOM 0 H ARG A 26 -2.432 6.152 7.161 1.00 0.22 H new ATOM 0 HA ARG A 26 -0.941 4.817 5.314 1.00 0.25 H new ATOM 0 HB2 ARG A 26 -0.473 5.960 8.025 1.00 0.45 H new ATOM 0 HB3 ARG A 26 0.761 4.864 7.434 1.00 0.45 H new ATOM 0 HG2 ARG A 26 -0.248 7.274 5.885 1.00 0.60 H new ATOM 0 HG3 ARG A 26 1.173 7.290 6.911 1.00 0.60 H new ATOM 0 HD2 ARG A 26 2.439 6.154 5.393 1.00 0.51 H new ATOM 0 HD3 ARG A 26 1.152 5.025 5.018 1.00 0.51 H new ATOM 0 HE ARG A 26 0.381 6.430 3.297 1.00 0.95 H new ATOM 0 HH11 ARG A 26 3.143 7.884 5.004 1.00 1.42 H new ATOM 0 HH12 ARG A 26 3.316 9.184 3.819 1.00 1.42 H new ATOM 0 HH21 ARG A 26 0.630 8.126 1.822 1.00 1.63 H new ATOM 0 HH22 ARG A 26 1.915 9.317 2.045 1.00 1.63 H new ATOM 414 N GLU A 27 -1.488 2.947 7.951 1.00 0.25 N ATOM 415 CA GLU A 27 -1.468 1.587 8.455 1.00 0.29 C ATOM 416 C GLU A 27 -2.155 0.646 7.474 1.00 0.24 C ATOM 417 O GLU A 27 -1.614 -0.394 7.125 1.00 0.26 O ATOM 418 CB GLU A 27 -2.153 1.526 9.819 1.00 0.42 C ATOM 419 CG GLU A 27 -1.754 2.674 10.731 1.00 0.79 C ATOM 420 CD GLU A 27 -2.722 3.840 10.669 1.00 1.58 C ATOM 421 OE1 GLU A 27 -2.728 4.561 9.652 1.00 2.44 O ATOM 422 OE2 GLU A 27 -3.489 4.037 11.636 1.00 1.79 O ATOM 0 H GLU A 27 -1.910 3.621 8.589 1.00 0.25 H new ATOM 0 HA GLU A 27 -0.431 1.269 8.567 1.00 0.29 H new ATOM 0 HB2 GLU A 27 -3.234 1.539 9.678 1.00 0.42 H new ATOM 0 HB3 GLU A 27 -1.906 0.581 10.303 1.00 0.42 H new ATOM 0 HG2 GLU A 27 -1.694 2.312 11.757 1.00 0.79 H new ATOM 0 HG3 GLU A 27 -0.758 3.020 10.456 1.00 0.79 H new ATOM 429 N ALA A 28 -3.327 1.044 7.000 1.00 0.22 N ATOM 430 CA ALA A 28 -4.088 0.231 6.069 1.00 0.21 C ATOM 431 C ALA A 28 -3.401 0.201 4.712 1.00 0.15 C ATOM 432 O ALA A 28 -3.264 -0.859 4.101 1.00 0.14 O ATOM 433 CB ALA A 28 -5.507 0.755 5.939 1.00 0.26 C ATOM 0 H ALA A 28 -3.771 1.928 7.247 1.00 0.22 H new ATOM 0 HA ALA A 28 -4.135 -0.787 6.456 1.00 0.21 H new ATOM 0 HB1 ALA A 28 -6.062 0.133 5.237 1.00 0.26 H new ATOM 0 HB2 ALA A 28 -5.996 0.727 6.913 1.00 0.26 H new ATOM 0 HB3 ALA A 28 -5.484 1.782 5.574 1.00 0.26 H new ATOM 439 N ASN A 29 -2.953 1.376 4.268 1.00 0.14 N ATOM 440 CA ASN A 29 -2.271 1.519 2.989 1.00 0.10 C ATOM 441 C ASN A 29 -1.086 0.561 2.888 1.00 0.10 C ATOM 442 O ASN A 29 -1.088 -0.361 2.068 1.00 0.09 O ATOM 443 CB ASN A 29 -1.772 2.961 2.805 1.00 0.11 C ATOM 444 CG ASN A 29 -2.891 3.984 2.664 1.00 0.11 C ATOM 445 OD1 ASN A 29 -4.018 3.764 3.094 1.00 0.14 O ATOM 446 ND2 ASN A 29 -2.578 5.136 2.082 1.00 0.11 N ATOM 0 H ASN A 29 -3.054 2.249 4.785 1.00 0.14 H new ATOM 0 HA ASN A 29 -2.988 1.278 2.204 1.00 0.10 H new ATOM 0 HB2 ASN A 29 -1.150 3.232 3.658 1.00 0.11 H new ATOM 0 HB3 ASN A 29 -1.137 3.006 1.920 1.00 0.11 H new ATOM 0 HD21 ASN A 29 -3.284 5.866 1.983 1.00 0.11 H new ATOM 0 HD22 ASN A 29 -1.632 5.291 1.734 1.00 0.11 H new ATOM 453 N LEU A 30 -0.087 0.750 3.746 1.00 0.11 N ATOM 454 CA LEU A 30 1.143 -0.016 3.620 1.00 0.12 C ATOM 455 C LEU A 30 0.957 -1.459 4.061 1.00 0.11 C ATOM 456 O LEU A 30 1.665 -2.321 3.584 1.00 0.11 O ATOM 457 CB LEU A 30 2.339 0.641 4.344 1.00 0.17 C ATOM 458 CG LEU A 30 2.058 1.327 5.688 1.00 0.21 C ATOM 459 CD1 LEU A 30 1.719 0.322 6.767 1.00 0.24 C ATOM 460 CD2 LEU A 30 3.253 2.162 6.126 1.00 0.27 C ATOM 0 H LEU A 30 -0.105 1.414 4.520 1.00 0.11 H new ATOM 0 HA LEU A 30 1.387 -0.020 2.558 1.00 0.12 H new ATOM 0 HB2 LEU A 30 3.096 -0.126 4.508 1.00 0.17 H new ATOM 0 HB3 LEU A 30 2.775 1.381 3.672 1.00 0.17 H new ATOM 0 HG LEU A 30 1.196 1.979 5.543 1.00 0.21 H new ATOM 0 HD11 LEU A 30 1.526 0.845 7.704 1.00 0.24 H new ATOM 0 HD12 LEU A 30 0.831 -0.239 6.476 1.00 0.24 H new ATOM 0 HD13 LEU A 30 2.555 -0.365 6.900 1.00 0.24 H new ATOM 0 HD21 LEU A 30 3.033 2.640 7.081 1.00 0.27 H new ATOM 0 HD22 LEU A 30 4.126 1.519 6.235 1.00 0.27 H new ATOM 0 HD23 LEU A 30 3.457 2.927 5.376 1.00 0.27 H new ATOM 472 N GLN A 31 -0.009 -1.738 4.934 1.00 0.11 N ATOM 473 CA GLN A 31 -0.291 -3.126 5.300 1.00 0.13 C ATOM 474 C GLN A 31 -0.843 -3.875 4.110 1.00 0.09 C ATOM 475 O GLN A 31 -0.634 -5.082 3.959 1.00 0.09 O ATOM 476 CB GLN A 31 -1.259 -3.213 6.471 1.00 0.20 C ATOM 477 CG GLN A 31 -0.553 -3.272 7.814 1.00 0.30 C ATOM 478 CD GLN A 31 -0.115 -4.677 8.191 1.00 1.19 C ATOM 479 OE1 GLN A 31 0.025 -4.995 9.371 1.00 1.52 O ATOM 480 NE2 GLN A 31 0.077 -5.537 7.198 1.00 2.18 N ATOM 0 H GLN A 31 -0.597 -1.042 5.392 1.00 0.11 H new ATOM 0 HA GLN A 31 0.647 -3.585 5.611 1.00 0.13 H new ATOM 0 HB2 GLN A 31 -1.923 -2.349 6.452 1.00 0.20 H new ATOM 0 HB3 GLN A 31 -1.884 -4.098 6.355 1.00 0.20 H new ATOM 0 HG2 GLN A 31 0.320 -2.619 7.789 1.00 0.30 H new ATOM 0 HG3 GLN A 31 -1.218 -2.885 8.586 1.00 0.30 H new ATOM 0 HE21 GLN A 31 -0.049 -5.236 6.231 1.00 2.18 H new ATOM 0 HE22 GLN A 31 0.350 -6.498 7.402 1.00 2.18 H new ATOM 489 N ALA A 32 -1.502 -3.137 3.240 1.00 0.09 N ATOM 490 CA ALA A 32 -2.039 -3.712 2.027 1.00 0.09 C ATOM 491 C ALA A 32 -0.887 -3.951 1.075 1.00 0.06 C ATOM 492 O ALA A 32 -0.862 -4.918 0.317 1.00 0.08 O ATOM 493 CB ALA A 32 -3.095 -2.800 1.409 1.00 0.12 C ATOM 0 H ALA A 32 -1.678 -2.138 3.352 1.00 0.09 H new ATOM 0 HA ALA A 32 -2.536 -4.657 2.247 1.00 0.09 H new ATOM 0 HB1 ALA A 32 -3.482 -3.257 0.498 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -3.911 -2.656 2.117 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.648 -1.835 1.169 1.00 0.12 H new ATOM 499 N LEU A 33 0.099 -3.069 1.162 1.00 0.05 N ATOM 500 CA LEU A 33 1.319 -3.212 0.401 1.00 0.08 C ATOM 501 C LEU A 33 2.234 -4.270 1.014 1.00 0.09 C ATOM 502 O LEU A 33 3.114 -4.785 0.344 1.00 0.12 O ATOM 503 CB LEU A 33 2.052 -1.878 0.312 1.00 0.11 C ATOM 504 CG LEU A 33 1.632 -0.967 -0.838 1.00 0.14 C ATOM 505 CD1 LEU A 33 0.569 0.036 -0.428 1.00 0.13 C ATOM 506 CD2 LEU A 33 2.839 -0.245 -1.382 1.00 0.20 C ATOM 0 H LEU A 33 0.071 -2.242 1.759 1.00 0.05 H new ATOM 0 HA LEU A 33 1.047 -3.537 -0.603 1.00 0.08 H new ATOM 0 HB2 LEU A 33 1.905 -1.341 1.249 1.00 0.11 H new ATOM 0 HB3 LEU A 33 3.120 -2.077 0.222 1.00 0.11 H new ATOM 0 HG LEU A 33 1.195 -1.599 -1.611 1.00 0.14 H new ATOM 0 HD11 LEU A 33 0.307 0.659 -1.283 1.00 0.13 H new ATOM 0 HD12 LEU A 33 -0.317 -0.495 -0.080 1.00 0.13 H new ATOM 0 HD13 LEU A 33 0.953 0.665 0.375 1.00 0.13 H new ATOM 0 HD21 LEU A 33 2.535 0.404 -2.203 1.00 0.20 H new ATOM 0 HD22 LEU A 33 3.290 0.356 -0.592 1.00 0.20 H new ATOM 0 HD23 LEU A 33 3.565 -0.972 -1.745 1.00 0.20 H new ATOM 518 N ILE A 34 2.033 -4.581 2.291 1.00 0.08 N ATOM 519 CA ILE A 34 2.808 -5.634 2.942 1.00 0.11 C ATOM 520 C ILE A 34 2.323 -6.986 2.449 1.00 0.11 C ATOM 521 O ILE A 34 3.108 -7.905 2.215 1.00 0.19 O ATOM 522 CB ILE A 34 2.701 -5.594 4.489 1.00 0.16 C ATOM 523 CG1 ILE A 34 3.148 -4.234 5.030 1.00 0.20 C ATOM 524 CG2 ILE A 34 3.529 -6.715 5.104 1.00 0.22 C ATOM 525 CD1 ILE A 34 3.239 -4.172 6.539 1.00 0.34 C ATOM 0 H ILE A 34 1.347 -4.124 2.892 1.00 0.08 H new ATOM 0 HA ILE A 34 3.854 -5.471 2.684 1.00 0.11 H new ATOM 0 HB ILE A 34 1.657 -5.741 4.766 1.00 0.16 H new ATOM 0 HG12 ILE A 34 4.122 -3.989 4.607 1.00 0.20 H new ATOM 0 HG13 ILE A 34 2.450 -3.471 4.687 1.00 0.20 H new ATOM 0 HG21 ILE A 34 3.445 -6.676 6.190 1.00 0.22 H new ATOM 0 HG22 ILE A 34 3.162 -7.677 4.746 1.00 0.22 H new ATOM 0 HG23 ILE A 34 4.574 -6.596 4.816 1.00 0.22 H new ATOM 0 HD11 ILE A 34 3.562 -3.176 6.843 1.00 0.34 H new ATOM 0 HD12 ILE A 34 2.261 -4.384 6.972 1.00 0.34 H new ATOM 0 HD13 ILE A 34 3.960 -4.910 6.891 1.00 0.34 H new ATOM 537 N ALA A 35 1.014 -7.090 2.282 1.00 0.11 N ATOM 538 CA ALA A 35 0.403 -8.318 1.815 1.00 0.14 C ATOM 539 C ALA A 35 0.550 -8.476 0.298 1.00 0.12 C ATOM 540 O ALA A 35 0.454 -9.586 -0.223 1.00 0.19 O ATOM 541 CB ALA A 35 -1.057 -8.345 2.225 1.00 0.23 C ATOM 0 H ALA A 35 0.354 -6.334 2.465 1.00 0.11 H new ATOM 0 HA ALA A 35 0.919 -9.160 2.276 1.00 0.14 H new ATOM 0 HB1 ALA A 35 -1.517 -9.269 1.874 1.00 0.23 H new ATOM 0 HB2 ALA A 35 -1.131 -8.293 3.311 1.00 0.23 H new ATOM 0 HB3 ALA A 35 -1.574 -7.492 1.785 1.00 0.23 H new ATOM 547 N THR A 36 0.777 -7.368 -0.408 1.00 0.12 N ATOM 548 CA THR A 36 0.944 -7.418 -1.861 1.00 0.14 C ATOM 549 C THR A 36 2.413 -7.277 -2.270 1.00 0.14 C ATOM 550 O THR A 36 2.797 -7.637 -3.382 1.00 0.17 O ATOM 551 CB THR A 36 0.123 -6.313 -2.545 1.00 0.16 C ATOM 552 OG1 THR A 36 0.470 -5.037 -1.992 1.00 0.17 O ATOM 553 CG2 THR A 36 -1.366 -6.552 -2.362 1.00 0.17 C ATOM 0 H THR A 36 0.849 -6.435 -0.003 1.00 0.12 H new ATOM 0 HA THR A 36 0.585 -8.395 -2.186 1.00 0.14 H new ATOM 0 HB THR A 36 0.352 -6.329 -3.611 1.00 0.16 H new ATOM 0 HG1 THR A 36 -0.209 -4.768 -1.338 1.00 0.17 H new ATOM 0 HG21 THR A 36 -1.925 -5.757 -2.855 1.00 0.17 H new ATOM 0 HG22 THR A 36 -1.637 -7.512 -2.801 1.00 0.17 H new ATOM 0 HG23 THR A 36 -1.605 -6.559 -1.299 1.00 0.17 H new ATOM 561 N GLY A 37 3.224 -6.761 -1.359 1.00 0.14 N ATOM 562 CA GLY A 37 4.642 -6.587 -1.612 1.00 0.17 C ATOM 563 C GLY A 37 4.952 -5.484 -2.602 1.00 0.20 C ATOM 564 O GLY A 37 5.961 -5.549 -3.308 1.00 0.29 O ATOM 0 H GLY A 37 2.920 -6.455 -0.435 1.00 0.14 H new ATOM 0 HA2 GLY A 37 5.146 -6.370 -0.670 1.00 0.17 H new ATOM 0 HA3 GLY A 37 5.053 -7.525 -1.986 1.00 0.17 H new ATOM 568 N GLY A 38 4.107 -4.458 -2.656 1.00 0.17 N ATOM 569 CA GLY A 38 4.387 -3.336 -3.516 1.00 0.25 C ATOM 570 C GLY A 38 3.541 -3.358 -4.767 1.00 0.21 C ATOM 571 O GLY A 38 3.876 -2.720 -5.765 1.00 0.37 O ATOM 0 H GLY A 38 3.241 -4.389 -2.121 1.00 0.17 H new ATOM 0 HA2 GLY A 38 4.207 -2.409 -2.972 1.00 0.25 H new ATOM 0 HA3 GLY A 38 5.442 -3.344 -3.791 1.00 0.25 H new ATOM 575 N ASP A 39 2.433 -4.080 -4.708 1.00 0.11 N ATOM 576 CA ASP A 39 1.485 -4.088 -5.805 1.00 0.14 C ATOM 577 C ASP A 39 0.327 -3.236 -5.384 1.00 0.13 C ATOM 578 O ASP A 39 -0.621 -3.695 -4.747 1.00 0.16 O ATOM 579 CB ASP A 39 1.002 -5.489 -6.182 1.00 0.20 C ATOM 580 CG ASP A 39 0.182 -5.478 -7.467 1.00 0.28 C ATOM 581 OD1 ASP A 39 -0.815 -4.732 -7.530 1.00 0.52 O ATOM 582 OD2 ASP A 39 0.530 -6.216 -8.416 1.00 0.64 O ATOM 0 H ASP A 39 2.171 -4.665 -3.915 1.00 0.11 H new ATOM 0 HA ASP A 39 1.976 -3.702 -6.698 1.00 0.14 H new ATOM 0 HB2 ASP A 39 1.861 -6.149 -6.304 1.00 0.20 H new ATOM 0 HB3 ASP A 39 0.400 -5.897 -5.370 1.00 0.20 H new ATOM 587 N ILE A 40 0.446 -1.972 -5.693 1.00 0.15 N ATOM 588 CA ILE A 40 -0.449 -0.987 -5.162 1.00 0.17 C ATOM 589 C ILE A 40 -1.854 -1.166 -5.695 1.00 0.19 C ATOM 590 O ILE A 40 -2.817 -0.809 -5.033 1.00 0.22 O ATOM 591 CB ILE A 40 0.074 0.412 -5.449 1.00 0.20 C ATOM 592 CG1 ILE A 40 -0.507 1.373 -4.421 1.00 0.25 C ATOM 593 CG2 ILE A 40 -0.219 0.852 -6.887 1.00 0.29 C ATOM 594 CD1 ILE A 40 -1.676 2.210 -4.907 1.00 0.52 C ATOM 0 H ILE A 40 1.163 -1.601 -6.317 1.00 0.15 H new ATOM 0 HA ILE A 40 -0.496 -1.122 -4.081 1.00 0.17 H new ATOM 0 HB ILE A 40 1.160 0.414 -5.361 1.00 0.20 H new ATOM 0 HG12 ILE A 40 -0.828 0.799 -3.552 1.00 0.25 H new ATOM 0 HG13 ILE A 40 0.285 2.043 -4.086 1.00 0.25 H new ATOM 0 HG21 ILE A 40 0.172 1.857 -7.047 1.00 0.29 H new ATOM 0 HG22 ILE A 40 0.258 0.162 -7.583 1.00 0.29 H new ATOM 0 HG23 ILE A 40 -1.296 0.851 -7.056 1.00 0.29 H new ATOM 0 HD11 ILE A 40 -2.017 2.861 -4.102 1.00 0.52 H new ATOM 0 HD12 ILE A 40 -1.361 2.817 -5.756 1.00 0.52 H new ATOM 0 HD13 ILE A 40 -2.491 1.554 -5.213 1.00 0.52 H new ATOM 606 N ASN A 41 -1.965 -1.754 -6.872 1.00 0.19 N ATOM 607 CA ASN A 41 -3.263 -1.997 -7.467 1.00 0.26 C ATOM 608 C ASN A 41 -4.033 -2.956 -6.578 1.00 0.24 C ATOM 609 O ASN A 41 -5.172 -2.691 -6.192 1.00 0.26 O ATOM 610 CB ASN A 41 -3.130 -2.601 -8.870 1.00 0.33 C ATOM 611 CG ASN A 41 -2.035 -1.958 -9.697 1.00 0.68 C ATOM 612 OD1 ASN A 41 -2.248 -0.936 -10.352 1.00 1.29 O ATOM 613 ND2 ASN A 41 -0.855 -2.563 -9.684 1.00 0.64 N ATOM 0 H ASN A 41 -1.174 -2.071 -7.432 1.00 0.19 H new ATOM 0 HA ASN A 41 -3.789 -1.047 -7.557 1.00 0.26 H new ATOM 0 HB2 ASN A 41 -2.929 -3.669 -8.781 1.00 0.33 H new ATOM 0 HB3 ASN A 41 -4.080 -2.498 -9.394 1.00 0.33 H new ATOM 0 HD21 ASN A 41 -0.081 -2.184 -10.230 1.00 0.64 H new ATOM 0 HD22 ASN A 41 -0.721 -3.407 -9.128 1.00 0.64 H new ATOM 620 N ALA A 42 -3.372 -4.054 -6.228 1.00 0.22 N ATOM 621 CA ALA A 42 -3.946 -5.048 -5.346 1.00 0.22 C ATOM 622 C ALA A 42 -4.099 -4.488 -3.936 1.00 0.22 C ATOM 623 O ALA A 42 -5.027 -4.848 -3.221 1.00 0.29 O ATOM 624 CB ALA A 42 -3.091 -6.304 -5.349 1.00 0.22 C ATOM 0 H ALA A 42 -2.429 -4.274 -6.549 1.00 0.22 H new ATOM 0 HA ALA A 42 -4.940 -5.311 -5.709 1.00 0.22 H new ATOM 0 HB1 ALA A 42 -3.531 -7.046 -4.682 1.00 0.22 H new ATOM 0 HB2 ALA A 42 -3.042 -6.708 -6.360 1.00 0.22 H new ATOM 0 HB3 ALA A 42 -2.085 -6.060 -5.007 1.00 0.22 H new ATOM 630 N ALA A 43 -3.175 -3.608 -3.536 1.00 0.17 N ATOM 631 CA ALA A 43 -3.304 -2.875 -2.281 1.00 0.19 C ATOM 632 C ALA A 43 -4.652 -2.155 -2.202 1.00 0.22 C ATOM 633 O ALA A 43 -5.367 -2.281 -1.207 1.00 0.24 O ATOM 634 CB ALA A 43 -2.165 -1.881 -2.128 1.00 0.19 C ATOM 0 H ALA A 43 -2.331 -3.389 -4.066 1.00 0.17 H new ATOM 0 HA ALA A 43 -3.254 -3.594 -1.463 1.00 0.19 H new ATOM 0 HB1 ALA A 43 -2.276 -1.342 -1.187 1.00 0.19 H new ATOM 0 HB2 ALA A 43 -1.214 -2.414 -2.131 1.00 0.19 H new ATOM 0 HB3 ALA A 43 -2.187 -1.173 -2.956 1.00 0.19 H new ATOM 640 N ILE A 44 -5.008 -1.421 -3.257 1.00 0.24 N ATOM 641 CA ILE A 44 -6.287 -0.714 -3.296 1.00 0.28 C ATOM 642 C ILE A 44 -7.434 -1.716 -3.295 1.00 0.32 C ATOM 643 O ILE A 44 -8.449 -1.512 -2.629 1.00 0.38 O ATOM 644 CB ILE A 44 -6.435 0.189 -4.542 1.00 0.27 C ATOM 645 CG1 ILE A 44 -5.107 0.830 -4.917 1.00 0.37 C ATOM 646 CG2 ILE A 44 -7.459 1.276 -4.267 1.00 0.32 C ATOM 647 CD1 ILE A 44 -5.115 1.511 -6.271 1.00 0.36 C ATOM 0 H ILE A 44 -4.432 -1.301 -4.090 1.00 0.24 H new ATOM 0 HA ILE A 44 -6.317 -0.080 -2.410 1.00 0.28 H new ATOM 0 HB ILE A 44 -6.766 -0.432 -5.374 1.00 0.27 H new ATOM 0 HG12 ILE A 44 -4.840 1.562 -4.155 1.00 0.37 H new ATOM 0 HG13 ILE A 44 -4.331 0.065 -4.910 1.00 0.37 H new ATOM 0 HG21 ILE A 44 -7.561 1.911 -5.147 1.00 0.32 H new ATOM 0 HG22 ILE A 44 -8.421 0.819 -4.036 1.00 0.32 H new ATOM 0 HG23 ILE A 44 -7.131 1.879 -3.421 1.00 0.32 H new ATOM 0 HD11 ILE A 44 -4.134 1.943 -6.467 1.00 0.36 H new ATOM 0 HD12 ILE A 44 -5.350 0.780 -7.045 1.00 0.36 H new ATOM 0 HD13 ILE A 44 -5.867 2.300 -6.277 1.00 0.36 H new ATOM 659 N GLU A 45 -7.256 -2.808 -4.036 1.00 0.31 N ATOM 660 CA GLU A 45 -8.257 -3.865 -4.091 1.00 0.39 C ATOM 661 C GLU A 45 -8.467 -4.485 -2.716 1.00 0.35 C ATOM 662 O GLU A 45 -9.520 -5.044 -2.435 1.00 0.41 O ATOM 663 CB GLU A 45 -7.864 -4.946 -5.094 1.00 0.51 C ATOM 664 CG GLU A 45 -7.827 -4.464 -6.538 1.00 1.14 C ATOM 665 CD GLU A 45 -7.651 -5.601 -7.521 1.00 1.68 C ATOM 666 OE1 GLU A 45 -6.491 -5.965 -7.809 1.00 2.35 O ATOM 667 OE2 GLU A 45 -8.663 -6.125 -8.023 1.00 2.01 O ATOM 0 H GLU A 45 -6.428 -2.982 -4.605 1.00 0.31 H new ATOM 0 HA GLU A 45 -9.193 -3.413 -4.420 1.00 0.39 H new ATOM 0 HB2 GLU A 45 -6.882 -5.336 -4.826 1.00 0.51 H new ATOM 0 HB3 GLU A 45 -8.569 -5.774 -5.016 1.00 0.51 H new ATOM 0 HG2 GLU A 45 -8.751 -3.931 -6.764 1.00 1.14 H new ATOM 0 HG3 GLU A 45 -7.011 -3.752 -6.660 1.00 1.14 H new ATOM 674 N ARG A 46 -7.465 -4.388 -1.855 1.00 0.29 N ATOM 675 CA ARG A 46 -7.606 -4.868 -0.488 1.00 0.30 C ATOM 676 C ARG A 46 -8.286 -3.823 0.386 1.00 0.30 C ATOM 677 O ARG A 46 -9.037 -4.159 1.293 1.00 0.38 O ATOM 678 CB ARG A 46 -6.255 -5.255 0.106 1.00 0.37 C ATOM 679 CG ARG A 46 -5.628 -6.449 -0.584 1.00 0.47 C ATOM 680 CD ARG A 46 -4.400 -6.933 0.155 1.00 0.53 C ATOM 681 NE ARG A 46 -3.755 -8.042 -0.544 1.00 1.35 N ATOM 682 CZ ARG A 46 -3.384 -9.195 0.013 1.00 1.50 C ATOM 683 NH1 ARG A 46 -3.734 -9.510 1.256 1.00 1.48 N ATOM 684 NH2 ARG A 46 -2.681 -10.065 -0.694 1.00 2.47 N ATOM 0 H ARG A 46 -6.554 -3.986 -2.075 1.00 0.29 H new ATOM 0 HA ARG A 46 -8.232 -5.760 -0.516 1.00 0.30 H new ATOM 0 HB2 ARG A 46 -5.577 -4.405 0.037 1.00 0.37 H new ATOM 0 HB3 ARG A 46 -6.380 -5.478 1.166 1.00 0.37 H new ATOM 0 HG2 ARG A 46 -6.357 -7.257 -0.650 1.00 0.47 H new ATOM 0 HG3 ARG A 46 -5.357 -6.180 -1.605 1.00 0.47 H new ATOM 0 HD2 ARG A 46 -3.693 -6.111 0.265 1.00 0.53 H new ATOM 0 HD3 ARG A 46 -4.680 -7.249 1.160 1.00 0.53 H new ATOM 0 HE ARG A 46 -3.573 -7.924 -1.541 1.00 1.35 H new ATOM 0 HH11 ARG A 46 -4.299 -8.863 1.806 1.00 1.48 H new ATOM 0 HH12 ARG A 46 -3.438 -10.399 1.660 1.00 1.48 H new ATOM 0 HH21 ARG A 46 -2.427 -9.851 -1.658 1.00 2.47 H new ATOM 0 HH22 ARG A 46 -2.394 -10.949 -0.275 1.00 2.47 H new ATOM 698 N LEU A 47 -8.034 -2.559 0.096 1.00 0.27 N ATOM 699 CA LEU A 47 -8.634 -1.467 0.856 1.00 0.28 C ATOM 700 C LEU A 47 -10.132 -1.374 0.595 1.00 0.36 C ATOM 701 O LEU A 47 -10.916 -1.083 1.501 1.00 0.45 O ATOM 702 CB LEU A 47 -7.963 -0.149 0.496 1.00 0.27 C ATOM 703 CG LEU A 47 -6.494 -0.053 0.884 1.00 0.20 C ATOM 704 CD1 LEU A 47 -5.874 1.165 0.244 1.00 0.23 C ATOM 705 CD2 LEU A 47 -6.342 0.004 2.395 1.00 0.26 C ATOM 0 H LEU A 47 -7.418 -2.259 -0.660 1.00 0.27 H new ATOM 0 HA LEU A 47 -8.484 -1.671 1.916 1.00 0.28 H new ATOM 0 HB2 LEU A 47 -8.051 0.005 -0.579 1.00 0.27 H new ATOM 0 HB3 LEU A 47 -8.506 0.663 0.980 1.00 0.27 H new ATOM 0 HG LEU A 47 -5.977 -0.943 0.525 1.00 0.20 H new ATOM 0 HD11 LEU A 47 -4.823 1.229 0.525 1.00 0.23 H new ATOM 0 HD12 LEU A 47 -5.956 1.088 -0.840 1.00 0.23 H new ATOM 0 HD13 LEU A 47 -6.395 2.060 0.584 1.00 0.23 H new ATOM 0 HD21 LEU A 47 -5.285 0.072 2.652 1.00 0.26 H new ATOM 0 HD22 LEU A 47 -6.866 0.878 2.781 1.00 0.26 H new ATOM 0 HD23 LEU A 47 -6.765 -0.898 2.838 1.00 0.26 H new