USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 309 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 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.321 X(o=-0.32,f=-0.011) USER MOD Single : A 19 MET CE :methyl 136:sc= -0.0328 (180deg=-2.12!) USER MOD Single : A 22 ASN : amide:sc= 0.173 K(o=0.17,f=-6.6!) USER MOD Single : A 23 MET CE :methyl -109:sc= -0.24 (180deg=-0.52) USER MOD Single : A 25 GLN : amide:sc=-0.00683 X(o=-0.0068,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.593 K(o=-0.59,f=-1.4) USER MOD Single : A 38 ASN : amide:sc= 0.206 K(o=0.21,f=-3.2!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.299 K(o=-0.3,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -2.813 -3.682 9.703 1.00 0.00 N ATOM 78 CA SER A 9 -3.502 -4.942 9.482 1.00 0.00 C ATOM 79 C SER A 9 -2.694 -5.819 8.524 1.00 0.00 C ATOM 80 O SER A 9 -2.050 -5.312 7.606 1.00 0.00 O ATOM 81 CB SER A 9 -4.910 -4.710 8.930 1.00 0.00 C ATOM 82 OG SER A 9 -5.912 -4.906 9.924 1.00 0.00 O ATOM 0 HA SER A 9 -3.596 -5.453 10.440 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.983 -3.696 8.537 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.089 -5.389 8.096 1.00 0.00 H new ATOM 0 HG SER A 9 -6.796 -4.747 9.533 1.00 0.00 H new ATOM 88 N GLU A 10 -2.754 -7.119 8.770 1.00 0.00 N ATOM 89 CA GLU A 10 -2.035 -8.072 7.940 1.00 0.00 C ATOM 90 C GLU A 10 -2.790 -8.310 6.631 1.00 0.00 C ATOM 91 O GLU A 10 -2.186 -8.653 5.615 1.00 0.00 O ATOM 92 CB GLU A 10 -1.806 -9.386 8.688 1.00 0.00 C ATOM 93 CG GLU A 10 -0.589 -9.287 9.610 1.00 0.00 C ATOM 94 CD GLU A 10 0.328 -10.501 9.440 1.00 0.00 C ATOM 95 OE1 GLU A 10 0.941 -10.601 8.355 1.00 0.00 O ATOM 96 OE2 GLU A 10 0.395 -11.300 10.398 1.00 0.00 O ATOM 0 H GLU A 10 -3.289 -7.536 9.532 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.057 -7.653 7.702 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.691 -9.634 9.274 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.660 -10.195 7.973 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.035 -8.375 9.390 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.918 -9.218 10.647 1.00 0.00 H new ATOM 103 N GLU A 11 -4.100 -8.120 6.697 1.00 0.00 N ATOM 104 CA GLU A 11 -4.943 -8.310 5.529 1.00 0.00 C ATOM 105 C GLU A 11 -4.700 -7.194 4.511 1.00 0.00 C ATOM 106 O GLU A 11 -4.297 -7.459 3.379 1.00 0.00 O ATOM 107 CB GLU A 11 -6.420 -8.378 5.925 1.00 0.00 C ATOM 108 CG GLU A 11 -6.851 -9.823 6.184 1.00 0.00 C ATOM 109 CD GLU A 11 -7.214 -10.031 7.656 1.00 0.00 C ATOM 110 OE1 GLU A 11 -6.505 -9.446 8.503 1.00 0.00 O ATOM 111 OE2 GLU A 11 -8.193 -10.769 7.900 1.00 0.00 O ATOM 0 H GLU A 11 -4.598 -7.837 7.541 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.680 -9.261 5.066 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.589 -7.778 6.819 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.033 -7.948 5.133 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.707 -10.069 5.556 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.046 -10.502 5.905 1.00 0.00 H new ATOM 118 N ASP A 12 -4.954 -5.970 4.950 1.00 0.00 N ATOM 119 CA ASP A 12 -4.767 -4.813 4.091 1.00 0.00 C ATOM 120 C ASP A 12 -3.380 -4.879 3.448 1.00 0.00 C ATOM 121 O ASP A 12 -3.227 -4.590 2.262 1.00 0.00 O ATOM 122 CB ASP A 12 -4.856 -3.513 4.891 1.00 0.00 C ATOM 123 CG ASP A 12 -6.273 -2.977 5.101 1.00 0.00 C ATOM 124 OD1 ASP A 12 -7.212 -3.662 4.640 1.00 0.00 O ATOM 125 OD2 ASP A 12 -6.386 -1.895 5.717 1.00 0.00 O ATOM 0 H ASP A 12 -5.288 -5.754 5.889 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.551 -4.825 3.334 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.396 -3.672 5.866 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.267 -2.750 4.382 1.00 0.00 H new ATOM 130 N LEU A 13 -2.405 -5.262 4.259 1.00 0.00 N ATOM 131 CA LEU A 13 -1.036 -5.370 3.784 1.00 0.00 C ATOM 132 C LEU A 13 -0.984 -6.349 2.609 1.00 0.00 C ATOM 133 O LEU A 13 -0.779 -5.942 1.466 1.00 0.00 O ATOM 134 CB LEU A 13 -0.097 -5.739 4.934 1.00 0.00 C ATOM 135 CG LEU A 13 1.084 -4.794 5.165 1.00 0.00 C ATOM 136 CD1 LEU A 13 1.617 -4.923 6.594 1.00 0.00 C ATOM 137 CD2 LEU A 13 2.180 -5.021 4.122 1.00 0.00 C ATOM 0 H LEU A 13 -2.536 -5.501 5.242 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.685 -4.407 3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.682 -5.789 5.852 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.294 -6.740 4.750 1.00 0.00 H new ATOM 0 HG LEU A 13 0.731 -3.770 5.043 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.456 -4.241 6.732 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.826 -4.674 7.301 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.949 -5.947 6.767 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.008 -4.337 4.309 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.537 -6.049 4.187 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.777 -4.839 3.126 1.00 0.00 H new ATOM 149 N LYS A 14 -1.172 -7.620 2.931 1.00 0.00 N ATOM 150 CA LYS A 14 -1.148 -8.660 1.917 1.00 0.00 C ATOM 151 C LYS A 14 -1.833 -8.146 0.649 1.00 0.00 C ATOM 152 O LYS A 14 -1.450 -8.514 -0.460 1.00 0.00 O ATOM 153 CB LYS A 14 -1.756 -9.954 2.462 1.00 0.00 C ATOM 154 CG LYS A 14 -0.954 -11.173 2.004 1.00 0.00 C ATOM 155 CD LYS A 14 -1.842 -12.162 1.247 1.00 0.00 C ATOM 156 CE LYS A 14 -2.336 -13.275 2.174 1.00 0.00 C ATOM 157 NZ LYS A 14 -2.257 -14.588 1.494 1.00 0.00 N ATOM 0 H LYS A 14 -1.342 -7.953 3.880 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.121 -8.906 1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.779 -9.918 3.551 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.788 -10.045 2.124 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.133 -10.852 1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.510 -11.666 2.869 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.695 -11.636 0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.284 -12.596 0.417 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.735 -13.293 3.083 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.364 -13.076 2.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.596 -15.333 2.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.849 -14.572 0.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.271 -14.783 1.228 1.00 0.00 H new ATOM 171 N ALA A 15 -2.834 -7.303 0.856 1.00 0.00 N ATOM 172 CA ALA A 15 -3.575 -6.734 -0.257 1.00 0.00 C ATOM 173 C ALA A 15 -2.645 -5.842 -1.081 1.00 0.00 C ATOM 174 O ALA A 15 -2.475 -6.056 -2.280 1.00 0.00 O ATOM 175 CB ALA A 15 -4.792 -5.974 0.276 1.00 0.00 C ATOM 0 H ALA A 15 -3.149 -7.000 1.778 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.944 -7.521 -0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.348 -5.547 -0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.435 -6.659 0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.460 -5.174 0.938 1.00 0.00 H new ATOM 181 N ILE A 16 -2.067 -4.860 -0.405 1.00 0.00 N ATOM 182 CA ILE A 16 -1.158 -3.934 -1.059 1.00 0.00 C ATOM 183 C ILE A 16 0.054 -4.704 -1.587 1.00 0.00 C ATOM 184 O ILE A 16 0.438 -4.547 -2.746 1.00 0.00 O ATOM 185 CB ILE A 16 -0.794 -2.784 -0.118 1.00 0.00 C ATOM 186 CG1 ILE A 16 -2.041 -2.003 0.301 1.00 0.00 C ATOM 187 CG2 ILE A 16 0.267 -1.878 -0.744 1.00 0.00 C ATOM 188 CD1 ILE A 16 -1.763 -1.148 1.539 1.00 0.00 C ATOM 0 H ILE A 16 -2.211 -4.685 0.590 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.641 -3.470 -1.919 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.361 -3.208 0.788 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.368 -1.365 -0.520 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.856 -2.696 0.509 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.507 -1.069 -0.054 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.166 -2.459 -0.950 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.115 -1.460 -1.675 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.666 -0.603 1.815 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.460 -1.791 2.365 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.965 -0.439 1.320 1.00 0.00 H new ATOM 200 N GLN A 17 0.624 -5.519 -0.712 1.00 0.00 N ATOM 201 CA GLN A 17 1.786 -6.314 -1.075 1.00 0.00 C ATOM 202 C GLN A 17 1.592 -6.933 -2.461 1.00 0.00 C ATOM 203 O GLN A 17 2.445 -6.785 -3.335 1.00 0.00 O ATOM 204 CB GLN A 17 2.062 -7.393 -0.027 1.00 0.00 C ATOM 205 CG GLN A 17 3.484 -7.271 0.524 1.00 0.00 C ATOM 206 CD GLN A 17 4.425 -8.262 -0.165 1.00 0.00 C ATOM 207 OE1 GLN A 17 4.488 -9.433 0.169 1.00 0.00 O ATOM 208 NE2 GLN A 17 5.151 -7.727 -1.143 1.00 0.00 N ATOM 0 H GLN A 17 0.303 -5.646 0.248 1.00 0.00 H new ATOM 0 HA GLN A 17 2.655 -5.657 -1.109 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.344 -7.306 0.788 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.923 -8.379 -0.470 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.849 -6.255 0.377 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.479 -7.455 1.598 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.049 -6.738 -1.372 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.810 -8.306 -1.664 1.00 0.00 H new ATOM 217 N ASP A 18 0.466 -7.613 -2.619 1.00 0.00 N ATOM 218 CA ASP A 18 0.150 -8.255 -3.883 1.00 0.00 C ATOM 219 C ASP A 18 0.186 -7.212 -5.002 1.00 0.00 C ATOM 220 O ASP A 18 0.750 -7.458 -6.067 1.00 0.00 O ATOM 221 CB ASP A 18 -1.250 -8.870 -3.854 1.00 0.00 C ATOM 222 CG ASP A 18 -1.656 -9.614 -5.128 1.00 0.00 C ATOM 223 OD1 ASP A 18 -0.929 -10.565 -5.486 1.00 0.00 O ATOM 224 OD2 ASP A 18 -2.685 -9.214 -5.715 1.00 0.00 O ATOM 0 H ASP A 18 -0.239 -7.733 -1.892 1.00 0.00 H new ATOM 0 HA ASP A 18 0.885 -9.041 -4.055 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.310 -9.561 -3.013 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.975 -8.078 -3.667 1.00 0.00 H new ATOM 229 N MET A 19 -0.425 -6.070 -4.723 1.00 0.00 N ATOM 230 CA MET A 19 -0.470 -4.989 -5.693 1.00 0.00 C ATOM 231 C MET A 19 0.934 -4.459 -5.989 1.00 0.00 C ATOM 232 O MET A 19 1.273 -4.201 -7.143 1.00 0.00 O ATOM 233 CB MET A 19 -1.342 -3.854 -5.152 1.00 0.00 C ATOM 234 CG MET A 19 -2.824 -4.227 -5.206 1.00 0.00 C ATOM 235 SD MET A 19 -3.766 -3.145 -4.144 1.00 0.00 S ATOM 236 CE MET A 19 -3.508 -1.589 -4.980 1.00 0.00 C ATOM 0 H MET A 19 -0.893 -5.870 -3.839 1.00 0.00 H new ATOM 0 HA MET A 19 -0.894 -5.375 -6.620 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.057 -3.630 -4.124 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.170 -2.949 -5.735 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.189 -4.152 -6.230 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.958 -5.263 -4.894 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.452 -1.047 -5.040 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.782 -0.994 -4.425 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.132 -1.774 -5.986 1.00 0.00 H new ATOM 246 N PHE A 20 1.712 -4.312 -4.927 1.00 0.00 N ATOM 247 CA PHE A 20 3.072 -3.817 -5.059 1.00 0.00 C ATOM 248 C PHE A 20 4.073 -4.791 -4.434 1.00 0.00 C ATOM 249 O PHE A 20 4.614 -4.527 -3.361 1.00 0.00 O ATOM 250 CB PHE A 20 3.138 -2.485 -4.308 1.00 0.00 C ATOM 251 CG PHE A 20 2.183 -1.419 -4.848 1.00 0.00 C ATOM 252 CD1 PHE A 20 2.484 -0.754 -5.995 1.00 0.00 C ATOM 253 CD2 PHE A 20 1.032 -1.136 -4.180 1.00 0.00 C ATOM 254 CE1 PHE A 20 1.597 0.236 -6.496 1.00 0.00 C ATOM 255 CE2 PHE A 20 0.145 -0.146 -4.681 1.00 0.00 C ATOM 256 CZ PHE A 20 0.447 0.519 -5.829 1.00 0.00 C ATOM 0 H PHE A 20 1.427 -4.527 -3.972 1.00 0.00 H new ATOM 0 HA PHE A 20 3.326 -3.703 -6.113 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.913 -2.661 -3.256 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.158 -2.103 -4.356 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.398 -0.978 -6.525 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.793 -1.664 -3.269 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.836 0.764 -7.407 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.769 0.079 -4.151 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.227 1.272 -6.210 1.00 0.00 H new ATOM 266 N PRO A 21 4.295 -5.925 -5.151 1.00 0.00 N ATOM 267 CA PRO A 21 5.222 -6.939 -4.678 1.00 0.00 C ATOM 268 C PRO A 21 6.672 -6.491 -4.873 1.00 0.00 C ATOM 269 O PRO A 21 7.529 -6.771 -4.036 1.00 0.00 O ATOM 270 CB PRO A 21 4.875 -8.189 -5.471 1.00 0.00 C ATOM 271 CG PRO A 21 4.087 -7.710 -6.680 1.00 0.00 C ATOM 272 CD PRO A 21 3.673 -6.270 -6.426 1.00 0.00 C ATOM 0 HA PRO A 21 5.133 -7.124 -3.608 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.776 -8.720 -5.778 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.286 -8.882 -4.870 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.694 -7.779 -7.583 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.210 -8.337 -6.837 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.016 -5.613 -7.225 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.588 -6.173 -6.377 1.00 0.00 H new ATOM 280 N ASN A 22 6.901 -5.803 -5.981 1.00 0.00 N ATOM 281 CA ASN A 22 8.232 -5.313 -6.296 1.00 0.00 C ATOM 282 C ASN A 22 8.711 -4.392 -5.173 1.00 0.00 C ATOM 283 O ASN A 22 9.865 -4.467 -4.753 1.00 0.00 O ATOM 284 CB ASN A 22 8.230 -4.509 -7.598 1.00 0.00 C ATOM 285 CG ASN A 22 6.978 -3.635 -7.700 1.00 0.00 C ATOM 286 OD1 ASN A 22 5.855 -4.102 -7.610 1.00 0.00 O ATOM 287 ND2 ASN A 22 7.234 -2.345 -7.893 1.00 0.00 N ATOM 0 H ASN A 22 6.187 -5.573 -6.672 1.00 0.00 H new ATOM 0 HA ASN A 22 8.891 -6.175 -6.405 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.120 -3.882 -7.644 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.274 -5.188 -8.449 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.466 -1.679 -7.975 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.199 -2.021 -7.959 1.00 0.00 H new ATOM 294 N MET A 23 7.801 -3.544 -4.717 1.00 0.00 N ATOM 295 CA MET A 23 8.116 -2.610 -3.650 1.00 0.00 C ATOM 296 C MET A 23 8.661 -3.343 -2.422 1.00 0.00 C ATOM 297 O MET A 23 8.651 -4.572 -2.374 1.00 0.00 O ATOM 298 CB MET A 23 6.856 -1.833 -3.263 1.00 0.00 C ATOM 299 CG MET A 23 6.477 -0.826 -4.352 1.00 0.00 C ATOM 300 SD MET A 23 7.603 0.559 -4.320 1.00 0.00 S ATOM 301 CE MET A 23 6.999 1.417 -2.876 1.00 0.00 C ATOM 0 H MET A 23 6.845 -3.484 -5.067 1.00 0.00 H new ATOM 0 HA MET A 23 8.882 -1.923 -4.009 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.031 -2.527 -3.102 1.00 0.00 H new ATOM 0 HB3 MET A 23 7.022 -1.310 -2.321 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.506 -1.307 -5.330 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.455 -0.479 -4.198 1.00 0.00 H new ATOM 0 HE1 MET A 23 6.499 2.336 -3.181 1.00 0.00 H new ATOM 0 HE2 MET A 23 6.293 0.780 -2.343 1.00 0.00 H new ATOM 0 HE3 MET A 23 7.835 1.659 -2.220 1.00 0.00 H new ATOM 311 N ASP A 24 9.123 -2.557 -1.461 1.00 0.00 N ATOM 312 CA ASP A 24 9.670 -3.116 -0.236 1.00 0.00 C ATOM 313 C ASP A 24 8.586 -3.129 0.843 1.00 0.00 C ATOM 314 O ASP A 24 7.939 -2.113 1.090 1.00 0.00 O ATOM 315 CB ASP A 24 10.839 -2.274 0.279 1.00 0.00 C ATOM 316 CG ASP A 24 11.806 -1.782 -0.800 1.00 0.00 C ATOM 317 OD1 ASP A 24 12.255 -2.638 -1.593 1.00 0.00 O ATOM 318 OD2 ASP A 24 12.075 -0.561 -0.807 1.00 0.00 O ATOM 0 H ASP A 24 9.130 -1.538 -1.505 1.00 0.00 H new ATOM 0 HA ASP A 24 10.020 -4.125 -0.453 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.439 -1.409 0.809 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.398 -2.862 1.006 1.00 0.00 H new ATOM 323 N GLN A 25 8.421 -4.292 1.457 1.00 0.00 N ATOM 324 CA GLN A 25 7.426 -4.451 2.504 1.00 0.00 C ATOM 325 C GLN A 25 7.615 -3.383 3.582 1.00 0.00 C ATOM 326 O GLN A 25 6.662 -2.704 3.963 1.00 0.00 O ATOM 327 CB GLN A 25 7.485 -5.856 3.107 1.00 0.00 C ATOM 328 CG GLN A 25 6.911 -6.893 2.140 1.00 0.00 C ATOM 329 CD GLN A 25 7.786 -8.147 2.097 1.00 0.00 C ATOM 330 OE1 GLN A 25 7.847 -8.925 3.034 1.00 0.00 O ATOM 331 NE2 GLN A 25 8.458 -8.298 0.959 1.00 0.00 N ATOM 0 H GLN A 25 8.960 -5.133 1.249 1.00 0.00 H new ATOM 0 HA GLN A 25 6.438 -4.322 2.062 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.518 -6.110 3.347 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.926 -5.878 4.043 1.00 0.00 H new ATOM 0 HG2 GLN A 25 5.900 -7.161 2.447 1.00 0.00 H new ATOM 0 HG3 GLN A 25 6.837 -6.462 1.141 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.361 -7.608 0.214 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.070 -9.104 0.831 1.00 0.00 H new ATOM 340 N GLU A 26 8.852 -3.266 4.045 1.00 0.00 N ATOM 341 CA GLU A 26 9.178 -2.291 5.072 1.00 0.00 C ATOM 342 C GLU A 26 8.582 -0.927 4.717 1.00 0.00 C ATOM 343 O GLU A 26 8.162 -0.181 5.600 1.00 0.00 O ATOM 344 CB GLU A 26 10.691 -2.193 5.274 1.00 0.00 C ATOM 345 CG GLU A 26 11.222 -3.408 6.037 1.00 0.00 C ATOM 346 CD GLU A 26 10.833 -3.341 7.515 1.00 0.00 C ATOM 347 OE1 GLU A 26 9.653 -3.634 7.805 1.00 0.00 O ATOM 348 OE2 GLU A 26 11.724 -2.998 8.322 1.00 0.00 O ATOM 0 H GLU A 26 9.640 -3.830 3.727 1.00 0.00 H new ATOM 0 HA GLU A 26 8.740 -2.623 6.013 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.187 -2.122 4.306 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.930 -1.282 5.822 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.825 -4.322 5.594 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.307 -3.454 5.945 1.00 0.00 H new ATOM 355 N VAL A 27 8.566 -0.642 3.424 1.00 0.00 N ATOM 356 CA VAL A 27 8.029 0.619 2.942 1.00 0.00 C ATOM 357 C VAL A 27 6.501 0.573 3.001 1.00 0.00 C ATOM 358 O VAL A 27 5.873 1.439 3.609 1.00 0.00 O ATOM 359 CB VAL A 27 8.565 0.914 1.539 1.00 0.00 C ATOM 360 CG1 VAL A 27 7.896 2.156 0.947 1.00 0.00 C ATOM 361 CG2 VAL A 27 10.087 1.065 1.554 1.00 0.00 C ATOM 0 H VAL A 27 8.916 -1.263 2.695 1.00 0.00 H new ATOM 0 HA VAL A 27 8.354 1.441 3.579 1.00 0.00 H new ATOM 0 HB VAL A 27 8.319 0.065 0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.295 2.344 -0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.820 1.994 0.883 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.096 3.016 1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.442 1.274 0.545 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.365 1.887 2.214 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.541 0.142 1.914 1.00 0.00 H new ATOM 371 N ILE A 28 5.946 -0.445 2.359 1.00 0.00 N ATOM 372 CA ILE A 28 4.503 -0.614 2.331 1.00 0.00 C ATOM 373 C ILE A 28 3.938 -0.372 3.732 1.00 0.00 C ATOM 374 O ILE A 28 3.007 0.413 3.903 1.00 0.00 O ATOM 375 CB ILE A 28 4.135 -1.980 1.747 1.00 0.00 C ATOM 376 CG1 ILE A 28 4.317 -1.993 0.228 1.00 0.00 C ATOM 377 CG2 ILE A 28 2.719 -2.389 2.159 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.512 -3.420 -0.288 1.00 0.00 C ATOM 0 H ILE A 28 6.469 -1.161 1.855 1.00 0.00 H new ATOM 0 HA ILE A 28 4.046 0.123 1.671 1.00 0.00 H new ATOM 0 HB ILE A 28 4.817 -2.723 2.159 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.446 -1.545 -0.250 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.178 -1.383 -0.044 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.483 -3.363 1.731 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.658 -2.446 3.246 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.006 -1.650 1.794 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.639 -3.401 -1.370 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.398 -3.856 0.174 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.638 -4.021 -0.036 1.00 0.00 H new ATOM 390 N ARG A 29 4.524 -1.062 4.699 1.00 0.00 N ATOM 391 CA ARG A 29 4.091 -0.932 6.080 1.00 0.00 C ATOM 392 C ARG A 29 4.261 0.512 6.556 1.00 0.00 C ATOM 393 O ARG A 29 3.338 1.095 7.122 1.00 0.00 O ATOM 394 CB ARG A 29 4.888 -1.862 6.997 1.00 0.00 C ATOM 395 CG ARG A 29 4.909 -3.289 6.447 1.00 0.00 C ATOM 396 CD ARG A 29 4.828 -4.315 7.579 1.00 0.00 C ATOM 397 NE ARG A 29 4.762 -5.683 7.019 1.00 0.00 N ATOM 398 CZ ARG A 29 5.816 -6.341 6.517 1.00 0.00 C ATOM 399 NH1 ARG A 29 7.023 -5.760 6.501 1.00 0.00 N ATOM 400 NH2 ARG A 29 5.662 -7.580 6.030 1.00 0.00 N ATOM 0 H ARG A 29 5.295 -1.713 4.554 1.00 0.00 H new ATOM 0 HA ARG A 29 3.038 -1.211 6.125 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.908 -1.492 7.098 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.448 -1.859 7.994 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.073 -3.431 5.762 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.822 -3.448 5.872 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.698 -4.221 8.229 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.949 -4.122 8.193 1.00 0.00 H new ATOM 0 HE ARG A 29 3.858 -6.155 7.015 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.140 -4.817 6.871 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.825 -6.261 6.119 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.743 -8.022 6.041 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.464 -8.081 5.648 1.00 0.00 H new ATOM 414 N SER A 30 5.448 1.046 6.310 1.00 0.00 N ATOM 415 CA SER A 30 5.751 2.411 6.706 1.00 0.00 C ATOM 416 C SER A 30 4.638 3.351 6.240 1.00 0.00 C ATOM 417 O SER A 30 4.459 4.432 6.798 1.00 0.00 O ATOM 418 CB SER A 30 7.099 2.863 6.140 1.00 0.00 C ATOM 419 OG SER A 30 7.676 3.913 6.910 1.00 0.00 O ATOM 0 H SER A 30 6.212 0.558 5.841 1.00 0.00 H new ATOM 0 HA SER A 30 5.814 2.445 7.794 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.783 2.015 6.113 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.966 3.199 5.111 1.00 0.00 H new ATOM 0 HG SER A 30 8.536 4.172 6.517 1.00 0.00 H new ATOM 425 N VAL A 31 3.917 2.904 5.222 1.00 0.00 N ATOM 426 CA VAL A 31 2.826 3.692 4.674 1.00 0.00 C ATOM 427 C VAL A 31 1.527 3.327 5.397 1.00 0.00 C ATOM 428 O VAL A 31 0.855 4.197 5.948 1.00 0.00 O ATOM 429 CB VAL A 31 2.744 3.491 3.160 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.478 4.133 2.589 1.00 0.00 C ATOM 431 CG2 VAL A 31 3.995 4.034 2.466 1.00 0.00 C ATOM 0 H VAL A 31 4.067 2.006 4.762 1.00 0.00 H new ATOM 0 HA VAL A 31 3.002 4.755 4.838 1.00 0.00 H new ATOM 0 HB VAL A 31 2.692 2.419 2.967 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.445 3.975 1.511 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.600 3.679 3.049 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.486 5.203 2.799 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.911 3.878 1.390 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.092 5.100 2.672 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.875 3.511 2.841 1.00 0.00 H new ATOM 441 N LEU A 32 1.214 2.040 5.371 1.00 0.00 N ATOM 442 CA LEU A 32 0.008 1.550 6.016 1.00 0.00 C ATOM 443 C LEU A 32 0.008 1.983 7.484 1.00 0.00 C ATOM 444 O LEU A 32 -1.032 2.354 8.026 1.00 0.00 O ATOM 445 CB LEU A 32 -0.128 0.039 5.821 1.00 0.00 C ATOM 446 CG LEU A 32 -1.178 -0.658 6.689 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.572 -0.531 6.071 1.00 0.00 C ATOM 448 CD2 LEU A 32 -0.796 -2.116 6.947 1.00 0.00 C ATOM 0 H LEU A 32 1.775 1.321 4.913 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.876 1.989 5.554 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.366 -0.152 4.775 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.840 -0.421 6.017 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.208 -0.157 7.657 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.299 -1.035 6.707 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.836 0.523 5.982 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.575 -0.990 5.083 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.559 -2.588 7.566 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.720 -2.646 5.997 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.164 -2.155 7.462 1.00 0.00 H new ATOM 460 N GLU A 33 1.187 1.922 8.085 1.00 0.00 N ATOM 461 CA GLU A 33 1.337 2.303 9.479 1.00 0.00 C ATOM 462 C GLU A 33 1.333 3.826 9.617 1.00 0.00 C ATOM 463 O GLU A 33 0.943 4.359 10.655 1.00 0.00 O ATOM 464 CB GLU A 33 2.610 1.702 10.078 1.00 0.00 C ATOM 465 CG GLU A 33 2.298 0.425 10.861 1.00 0.00 C ATOM 466 CD GLU A 33 2.260 0.700 12.366 1.00 0.00 C ATOM 467 OE1 GLU A 33 1.495 1.607 12.758 1.00 0.00 O ATOM 468 OE2 GLU A 33 2.997 -0.004 13.090 1.00 0.00 O ATOM 0 H GLU A 33 2.048 1.614 7.632 1.00 0.00 H new ATOM 0 HA GLU A 33 0.489 1.905 10.037 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.321 1.480 9.282 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.085 2.429 10.736 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.339 0.021 10.537 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.052 -0.332 10.645 1.00 0.00 H new ATOM 475 N ALA A 34 1.770 4.486 8.554 1.00 0.00 N ATOM 476 CA ALA A 34 1.822 5.938 8.543 1.00 0.00 C ATOM 477 C ALA A 34 0.441 6.490 8.184 1.00 0.00 C ATOM 478 O ALA A 34 0.155 7.662 8.426 1.00 0.00 O ATOM 479 CB ALA A 34 2.907 6.403 7.570 1.00 0.00 C ATOM 0 H ALA A 34 2.091 4.041 7.694 1.00 0.00 H new ATOM 0 HA ALA A 34 2.084 6.320 9.530 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.946 7.492 7.562 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.873 6.008 7.886 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.677 6.041 6.568 1.00 0.00 H new ATOM 485 N GLN A 35 -0.379 5.620 7.613 1.00 0.00 N ATOM 486 CA GLN A 35 -1.723 6.006 7.219 1.00 0.00 C ATOM 487 C GLN A 35 -2.734 5.570 8.281 1.00 0.00 C ATOM 488 O GLN A 35 -3.912 5.380 7.982 1.00 0.00 O ATOM 489 CB GLN A 35 -2.081 5.423 5.850 1.00 0.00 C ATOM 490 CG GLN A 35 -1.246 6.070 4.743 1.00 0.00 C ATOM 491 CD GLN A 35 -1.388 7.593 4.769 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.474 8.140 4.863 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.232 8.245 4.679 1.00 0.00 N ATOM 0 H GLN A 35 -0.138 4.649 7.414 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.758 7.092 7.136 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.913 4.346 5.854 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -3.141 5.580 5.650 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.198 5.797 4.866 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.563 5.688 3.773 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.642 7.725 4.603 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.220 9.265 4.686 1.00 0.00 H new ATOM 502 N ARG A 36 -2.237 5.425 9.501 1.00 0.00 N ATOM 503 CA ARG A 36 -3.082 5.015 10.610 1.00 0.00 C ATOM 504 C ARG A 36 -3.653 3.619 10.354 1.00 0.00 C ATOM 505 O ARG A 36 -4.683 3.253 10.920 1.00 0.00 O ATOM 506 CB ARG A 36 -4.234 6.000 10.817 1.00 0.00 C ATOM 507 CG ARG A 36 -3.784 7.202 11.650 1.00 0.00 C ATOM 508 CD ARG A 36 -3.643 6.825 13.126 1.00 0.00 C ATOM 509 NE ARG A 36 -4.440 7.749 13.964 1.00 0.00 N ATOM 510 CZ ARG A 36 -4.605 7.612 15.286 1.00 0.00 C ATOM 511 NH1 ARG A 36 -4.029 6.588 15.930 1.00 0.00 N ATOM 512 NH2 ARG A 36 -5.345 8.499 15.965 1.00 0.00 N ATOM 0 H ARG A 36 -1.260 5.584 9.746 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.466 5.000 11.509 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.604 6.341 9.850 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.062 5.497 11.316 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.831 7.574 11.273 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.506 8.012 11.545 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.978 5.800 13.281 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.595 6.866 13.422 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.892 8.540 13.506 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.465 5.913 15.413 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.154 6.483 16.937 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.783 9.279 15.475 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.470 8.394 16.972 1.00 0.00 H new ATOM 526 N GLY A 37 -2.961 2.878 9.502 1.00 0.00 N ATOM 527 CA GLY A 37 -3.387 1.530 9.164 1.00 0.00 C ATOM 528 C GLY A 37 -4.479 1.553 8.093 1.00 0.00 C ATOM 529 O GLY A 37 -5.464 0.823 8.191 1.00 0.00 O ATOM 0 H GLY A 37 -2.108 3.185 9.035 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.534 0.954 8.806 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.759 1.028 10.057 1.00 0.00 H new ATOM 533 N ASN A 38 -4.266 2.397 7.094 1.00 0.00 N ATOM 534 CA ASN A 38 -5.220 2.524 6.006 1.00 0.00 C ATOM 535 C ASN A 38 -4.636 1.885 4.744 1.00 0.00 C ATOM 536 O ASN A 38 -3.431 1.961 4.507 1.00 0.00 O ATOM 537 CB ASN A 38 -5.513 3.994 5.699 1.00 0.00 C ATOM 538 CG ASN A 38 -6.914 4.161 5.106 1.00 0.00 C ATOM 539 OD1 ASN A 38 -7.207 3.722 4.006 1.00 0.00 O ATOM 540 ND2 ASN A 38 -7.759 4.820 5.894 1.00 0.00 N ATOM 0 H ASN A 38 -3.447 2.999 7.015 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.143 2.028 6.307 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -5.428 4.584 6.612 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.770 4.379 5.000 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -8.718 4.985 5.589 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.448 5.161 6.804 1.00 0.00 H new ATOM 547 N LYS A 39 -5.516 1.269 3.969 1.00 0.00 N ATOM 548 CA LYS A 39 -5.103 0.617 2.738 1.00 0.00 C ATOM 549 C LYS A 39 -5.176 1.620 1.585 1.00 0.00 C ATOM 550 O LYS A 39 -4.151 1.997 1.019 1.00 0.00 O ATOM 551 CB LYS A 39 -5.924 -0.652 2.502 1.00 0.00 C ATOM 552 CG LYS A 39 -5.257 -1.551 1.459 1.00 0.00 C ATOM 553 CD LYS A 39 -6.291 -2.425 0.746 1.00 0.00 C ATOM 554 CE LYS A 39 -7.022 -1.634 -0.341 1.00 0.00 C ATOM 555 NZ LYS A 39 -8.487 -1.751 -0.170 1.00 0.00 N ATOM 0 H LYS A 39 -6.514 1.208 4.170 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.066 0.289 2.810 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.035 -1.197 3.439 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.927 -0.384 2.168 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.729 -0.937 0.729 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.512 -2.183 1.942 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.797 -3.289 0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.011 -2.806 1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.727 -0.586 -0.297 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.734 -2.005 -1.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.968 -1.209 -0.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.765 -2.751 -0.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.759 -1.376 0.761 1.00 0.00 H new ATOM 569 N ASP A 40 -6.398 2.025 1.272 1.00 0.00 N ATOM 570 CA ASP A 40 -6.618 2.977 0.197 1.00 0.00 C ATOM 571 C ASP A 40 -5.670 4.165 0.371 1.00 0.00 C ATOM 572 O ASP A 40 -4.950 4.531 -0.556 1.00 0.00 O ATOM 573 CB ASP A 40 -8.052 3.510 0.218 1.00 0.00 C ATOM 574 CG ASP A 40 -8.694 3.696 -1.158 1.00 0.00 C ATOM 575 OD1 ASP A 40 -8.007 3.374 -2.152 1.00 0.00 O ATOM 576 OD2 ASP A 40 -9.856 4.155 -1.186 1.00 0.00 O ATOM 0 H ASP A 40 -7.246 1.711 1.744 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.437 2.465 -0.748 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.669 2.826 0.800 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.060 4.468 0.738 1.00 0.00 H new ATOM 581 N ALA A 41 -5.700 4.735 1.567 1.00 0.00 N ATOM 582 CA ALA A 41 -4.853 5.874 1.875 1.00 0.00 C ATOM 583 C ALA A 41 -3.390 5.497 1.629 1.00 0.00 C ATOM 584 O ALA A 41 -2.617 6.302 1.113 1.00 0.00 O ATOM 585 CB ALA A 41 -5.105 6.323 3.316 1.00 0.00 C ATOM 0 H ALA A 41 -6.298 4.429 2.334 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.091 6.716 1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.469 7.178 3.547 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.151 6.607 3.431 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.874 5.504 3.998 1.00 0.00 H new ATOM 591 N ALA A 42 -3.056 4.273 2.011 1.00 0.00 N ATOM 592 CA ALA A 42 -1.700 3.780 1.838 1.00 0.00 C ATOM 593 C ALA A 42 -1.390 3.665 0.344 1.00 0.00 C ATOM 594 O ALA A 42 -0.371 4.171 -0.123 1.00 0.00 O ATOM 595 CB ALA A 42 -1.545 2.446 2.570 1.00 0.00 C ATOM 0 H ALA A 42 -3.700 3.608 2.439 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.981 4.475 2.271 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.528 2.076 2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.747 2.588 3.632 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.249 1.722 2.160 1.00 0.00 H new ATOM 601 N ILE A 43 -2.288 2.997 -0.364 1.00 0.00 N ATOM 602 CA ILE A 43 -2.123 2.809 -1.796 1.00 0.00 C ATOM 603 C ILE A 43 -1.885 4.167 -2.459 1.00 0.00 C ATOM 604 O ILE A 43 -0.888 4.355 -3.155 1.00 0.00 O ATOM 605 CB ILE A 43 -3.313 2.042 -2.376 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.388 0.627 -1.797 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.267 2.033 -3.905 1.00 0.00 C ATOM 608 CD1 ILE A 43 -4.782 0.028 -1.993 1.00 0.00 C ATOM 0 H ILE A 43 -3.132 2.579 0.027 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.246 2.195 -2.002 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.227 2.559 -2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.645 -0.007 -2.280 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.145 0.651 -0.735 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.124 1.481 -4.292 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.298 3.057 -4.276 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.347 1.554 -4.239 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.808 -0.977 -1.573 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.520 0.652 -1.489 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -5.012 -0.017 -3.057 1.00 0.00 H new ATOM 620 N ASN A 44 -2.816 5.078 -2.221 1.00 0.00 N ATOM 621 CA ASN A 44 -2.719 6.413 -2.787 1.00 0.00 C ATOM 622 C ASN A 44 -1.312 6.963 -2.547 1.00 0.00 C ATOM 623 O ASN A 44 -0.743 7.622 -3.416 1.00 0.00 O ATOM 624 CB ASN A 44 -3.719 7.365 -2.127 1.00 0.00 C ATOM 625 CG ASN A 44 -3.702 8.735 -2.807 1.00 0.00 C ATOM 626 OD1 ASN A 44 -3.452 8.865 -3.994 1.00 0.00 O ATOM 627 ND2 ASN A 44 -3.981 9.748 -1.991 1.00 0.00 N ATOM 0 H ASN A 44 -3.642 4.918 -1.644 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.937 6.344 -3.853 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.721 6.940 -2.182 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.477 7.477 -1.070 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.995 10.703 -2.349 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.181 9.570 -1.007 1.00 0.00 H new ATOM 634 N SER A 45 -0.792 6.673 -1.363 1.00 0.00 N ATOM 635 CA SER A 45 0.538 7.131 -0.998 1.00 0.00 C ATOM 636 C SER A 45 1.588 6.432 -1.863 1.00 0.00 C ATOM 637 O SER A 45 2.403 7.089 -2.509 1.00 0.00 O ATOM 638 CB SER A 45 0.819 6.880 0.485 1.00 0.00 C ATOM 639 OG SER A 45 0.723 8.074 1.256 1.00 0.00 O ATOM 0 H SER A 45 -1.267 6.127 -0.645 1.00 0.00 H new ATOM 0 HA SER A 45 0.590 8.206 -1.173 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.113 6.143 0.868 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.816 6.455 0.598 1.00 0.00 H new ATOM 0 HG SER A 45 0.907 7.872 2.197 1.00 0.00 H new ATOM 645 N LEU A 46 1.534 5.108 -1.849 1.00 0.00 N ATOM 646 CA LEU A 46 2.471 4.313 -2.625 1.00 0.00 C ATOM 647 C LEU A 46 2.359 4.697 -4.101 1.00 0.00 C ATOM 648 O LEU A 46 3.359 5.025 -4.738 1.00 0.00 O ATOM 649 CB LEU A 46 2.255 2.822 -2.359 1.00 0.00 C ATOM 650 CG LEU A 46 2.630 2.328 -0.960 1.00 0.00 C ATOM 651 CD1 LEU A 46 1.609 1.311 -0.447 1.00 0.00 C ATOM 652 CD2 LEU A 46 4.055 1.772 -0.938 1.00 0.00 C ATOM 0 H LEU A 46 0.856 4.566 -1.313 1.00 0.00 H new ATOM 0 HA LEU A 46 3.496 4.523 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.204 2.591 -2.535 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.833 2.256 -3.089 1.00 0.00 H new ATOM 0 HG LEU A 46 2.607 3.179 -0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.898 0.976 0.549 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.624 1.776 -0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.576 0.456 -1.122 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.296 1.428 0.068 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.131 0.937 -1.635 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.755 2.554 -1.231 1.00 0.00 H new ATOM 664 N LEU A 47 1.134 4.645 -4.603 1.00 0.00 N ATOM 665 CA LEU A 47 0.879 4.983 -5.992 1.00 0.00 C ATOM 666 C LEU A 47 1.711 6.209 -6.375 1.00 0.00 C ATOM 667 O LEU A 47 2.560 6.135 -7.262 1.00 0.00 O ATOM 668 CB LEU A 47 -0.622 5.159 -6.234 1.00 0.00 C ATOM 669 CG LEU A 47 -1.277 4.130 -7.158 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.716 4.530 -7.491 1.00 0.00 C ATOM 671 CD2 LEU A 47 -0.437 3.910 -8.417 1.00 0.00 C ATOM 0 H LEU A 47 0.307 4.374 -4.072 1.00 0.00 H new ATOM 0 HA LEU A 47 1.191 4.168 -6.646 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.131 5.129 -5.271 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.789 6.152 -6.652 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.322 3.177 -6.631 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.159 3.782 -8.149 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.298 4.594 -6.572 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.718 5.499 -7.990 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.925 3.174 -9.056 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.338 4.851 -8.957 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.552 3.547 -8.136 1.00 0.00 H new ATOM 683 N GLN A 48 1.438 7.308 -5.687 1.00 0.00 N ATOM 684 CA GLN A 48 2.150 8.548 -5.944 1.00 0.00 C ATOM 685 C GLN A 48 3.657 8.340 -5.775 1.00 0.00 C ATOM 686 O GLN A 48 4.431 8.609 -6.691 1.00 0.00 O ATOM 687 CB GLN A 48 1.646 9.669 -5.033 1.00 0.00 C ATOM 688 CG GLN A 48 1.220 10.890 -5.851 1.00 0.00 C ATOM 689 CD GLN A 48 1.839 12.171 -5.287 1.00 0.00 C ATOM 690 OE1 GLN A 48 2.733 12.146 -4.457 1.00 0.00 O ATOM 691 NE2 GLN A 48 1.315 13.289 -5.782 1.00 0.00 N ATOM 0 H GLN A 48 0.733 7.365 -4.952 1.00 0.00 H new ATOM 0 HA GLN A 48 1.957 8.848 -6.974 1.00 0.00 H new ATOM 0 HB2 GLN A 48 0.803 9.311 -4.442 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.430 9.953 -4.331 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.525 10.761 -6.889 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.133 10.974 -5.846 1.00 0.00 H new ATOM 0 HE21 GLN A 48 0.568 13.239 -6.475 1.00 0.00 H new ATOM 0 HE22 GLN A 48 1.660 14.196 -5.469 1.00 0.00 H new