USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 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= -0.467 X(o=-0.47,f=-0.42) USER MOD Single : A 19 MET CE :methyl -151:sc= -0.198 (180deg=-0.954) USER MOD Single : A 22 ASN : amide:sc=-0.00576 X(o=-0.0058,f=-0.32) USER MOD Single : A 23 MET CE :methyl -176:sc= -0.531 (180deg=-0.547) USER MOD Single : A 25 GLN : amide:sc= -0.0539 X(o=-0.054,f=-0.18) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -2.77! C(o=-2.8!,f=-6.8!) USER MOD Single : A 38 ASN : amide:sc= 0.861 K(o=0.86,f=-5.3!) USER MOD Single : A 39 LYS NZ :NH3+ -124:sc= -1.48 (180deg=-4.73!) USER MOD Single : A 44 ASN : amide:sc= -0.251 K(o=-0.25,f=-1.2) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.0159 X(o=-0.016,f=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -3.049 -3.707 10.088 1.00 0.00 N ATOM 78 CA SER A 9 -3.611 -4.986 9.690 1.00 0.00 C ATOM 79 C SER A 9 -2.653 -5.706 8.739 1.00 0.00 C ATOM 80 O SER A 9 -2.037 -5.077 7.880 1.00 0.00 O ATOM 81 CB SER A 9 -4.979 -4.805 9.030 1.00 0.00 C ATOM 82 OG SER A 9 -6.048 -5.050 9.939 1.00 0.00 O ATOM 0 HA SER A 9 -3.747 -5.593 10.585 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.061 -3.791 8.639 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.064 -5.482 8.180 1.00 0.00 H new ATOM 0 HG SER A 9 -6.904 -4.922 9.479 1.00 0.00 H new ATOM 88 N GLU A 10 -2.557 -7.014 8.924 1.00 0.00 N ATOM 89 CA GLU A 10 -1.685 -7.826 8.093 1.00 0.00 C ATOM 90 C GLU A 10 -2.393 -8.204 6.791 1.00 0.00 C ATOM 91 O GLU A 10 -1.743 -8.522 5.796 1.00 0.00 O ATOM 92 CB GLU A 10 -1.216 -9.073 8.845 1.00 0.00 C ATOM 93 CG GLU A 10 -0.192 -9.857 8.022 1.00 0.00 C ATOM 94 CD GLU A 10 0.174 -11.173 8.712 1.00 0.00 C ATOM 95 OE1 GLU A 10 -0.736 -11.759 9.337 1.00 0.00 O ATOM 96 OE2 GLU A 10 1.356 -11.564 8.598 1.00 0.00 O ATOM 0 H GLU A 10 -3.069 -7.532 9.638 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.801 -7.238 7.845 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.776 -8.783 9.799 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.072 -9.710 9.070 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.597 -10.062 7.031 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.705 -9.254 7.881 1.00 0.00 H new ATOM 103 N GLU A 11 -3.717 -8.158 6.840 1.00 0.00 N ATOM 104 CA GLU A 11 -4.520 -8.492 5.676 1.00 0.00 C ATOM 105 C GLU A 11 -4.505 -7.339 4.671 1.00 0.00 C ATOM 106 O GLU A 11 -4.351 -7.559 3.471 1.00 0.00 O ATOM 107 CB GLU A 11 -5.952 -8.846 6.082 1.00 0.00 C ATOM 108 CG GLU A 11 -6.672 -9.594 4.958 1.00 0.00 C ATOM 109 CD GLU A 11 -8.137 -9.850 5.320 1.00 0.00 C ATOM 110 OE1 GLU A 11 -8.372 -10.801 6.097 1.00 0.00 O ATOM 111 OE2 GLU A 11 -8.988 -9.089 4.811 1.00 0.00 O ATOM 0 H GLU A 11 -4.253 -7.895 7.667 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.084 -9.370 5.198 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.937 -9.461 6.982 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.500 -7.936 6.327 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.617 -9.014 4.037 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.170 -10.542 4.767 1.00 0.00 H new ATOM 118 N ASP A 12 -4.666 -6.134 5.199 1.00 0.00 N ATOM 119 CA ASP A 12 -4.672 -4.946 4.363 1.00 0.00 C ATOM 120 C ASP A 12 -3.278 -4.739 3.768 1.00 0.00 C ATOM 121 O ASP A 12 -3.142 -4.206 2.668 1.00 0.00 O ATOM 122 CB ASP A 12 -5.028 -3.701 5.179 1.00 0.00 C ATOM 123 CG ASP A 12 -6.480 -3.238 5.051 1.00 0.00 C ATOM 124 OD1 ASP A 12 -7.248 -3.956 4.375 1.00 0.00 O ATOM 125 OD2 ASP A 12 -6.790 -2.176 5.634 1.00 0.00 O ATOM 0 H ASP A 12 -4.793 -5.955 6.195 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.416 -5.089 3.579 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.817 -3.901 6.230 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.374 -2.885 4.873 1.00 0.00 H new ATOM 130 N LEU A 13 -2.278 -5.171 4.521 1.00 0.00 N ATOM 131 CA LEU A 13 -0.899 -5.040 4.082 1.00 0.00 C ATOM 132 C LEU A 13 -0.644 -6.004 2.922 1.00 0.00 C ATOM 133 O LEU A 13 -0.487 -5.577 1.779 1.00 0.00 O ATOM 134 CB LEU A 13 0.059 -5.228 5.260 1.00 0.00 C ATOM 135 CG LEU A 13 0.962 -4.037 5.587 1.00 0.00 C ATOM 136 CD1 LEU A 13 1.802 -4.313 6.836 1.00 0.00 C ATOM 137 CD2 LEU A 13 1.830 -3.661 4.384 1.00 0.00 C ATOM 0 H LEU A 13 -2.395 -5.612 5.433 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.713 -4.033 3.708 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.529 -5.467 6.146 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.691 -6.092 5.054 1.00 0.00 H new ATOM 0 HG LEU A 13 0.329 -3.178 5.808 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.435 -3.451 7.047 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.143 -4.495 7.685 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.427 -5.190 6.667 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.462 -2.812 4.643 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.457 -4.509 4.108 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.190 -3.394 3.543 1.00 0.00 H new ATOM 149 N LYS A 14 -0.610 -7.285 3.256 1.00 0.00 N ATOM 150 CA LYS A 14 -0.377 -8.313 2.256 1.00 0.00 C ATOM 151 C LYS A 14 -1.123 -7.948 0.971 1.00 0.00 C ATOM 152 O LYS A 14 -0.592 -8.109 -0.127 1.00 0.00 O ATOM 153 CB LYS A 14 -0.744 -9.692 2.809 1.00 0.00 C ATOM 154 CG LYS A 14 0.249 -10.755 2.335 1.00 0.00 C ATOM 155 CD LYS A 14 -0.399 -11.695 1.316 1.00 0.00 C ATOM 156 CE LYS A 14 0.019 -13.146 1.566 1.00 0.00 C ATOM 157 NZ LYS A 14 1.292 -13.446 0.874 1.00 0.00 N ATOM 0 H LYS A 14 -0.740 -7.635 4.205 1.00 0.00 H new ATOM 0 HA LYS A 14 0.683 -8.367 2.006 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.755 -9.660 3.898 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.750 -9.960 2.488 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.118 -10.272 1.888 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.607 -11.330 3.189 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.484 -11.610 1.376 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.111 -11.398 0.307 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.131 -13.319 2.636 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.761 -13.821 1.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.561 -14.434 1.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.174 -13.301 -0.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.038 -12.814 1.230 1.00 0.00 H new ATOM 171 N ALA A 15 -2.343 -7.462 1.150 1.00 0.00 N ATOM 172 CA ALA A 15 -3.167 -7.072 0.019 1.00 0.00 C ATOM 173 C ALA A 15 -2.380 -6.109 -0.871 1.00 0.00 C ATOM 174 O ALA A 15 -2.145 -6.394 -2.045 1.00 0.00 O ATOM 175 CB ALA A 15 -4.475 -6.462 0.527 1.00 0.00 C ATOM 0 H ALA A 15 -2.780 -7.330 2.062 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.427 -7.941 -0.586 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.094 -6.169 -0.321 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.009 -7.197 1.129 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.255 -5.585 1.136 1.00 0.00 H new ATOM 181 N ILE A 16 -1.996 -4.987 -0.280 1.00 0.00 N ATOM 182 CA ILE A 16 -1.241 -3.980 -1.005 1.00 0.00 C ATOM 183 C ILE A 16 -0.032 -4.638 -1.674 1.00 0.00 C ATOM 184 O ILE A 16 0.199 -4.451 -2.868 1.00 0.00 O ATOM 185 CB ILE A 16 -0.874 -2.816 -0.081 1.00 0.00 C ATOM 186 CG1 ILE A 16 -2.129 -2.163 0.501 1.00 0.00 C ATOM 187 CG2 ILE A 16 0.018 -1.804 -0.802 1.00 0.00 C ATOM 188 CD1 ILE A 16 -1.795 -1.356 1.758 1.00 0.00 C ATOM 0 H ILE A 16 -2.194 -4.753 0.693 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.849 -3.547 -1.799 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.299 -3.212 0.756 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.583 -1.510 -0.245 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.864 -2.931 0.742 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.264 -0.987 -0.123 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.935 -2.294 -1.127 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.509 -1.408 -1.670 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.705 -0.902 2.152 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.364 -2.016 2.510 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.078 -0.574 1.508 1.00 0.00 H new ATOM 200 N GLN A 17 0.707 -5.393 -0.876 1.00 0.00 N ATOM 201 CA GLN A 17 1.886 -6.080 -1.375 1.00 0.00 C ATOM 202 C GLN A 17 1.608 -6.675 -2.757 1.00 0.00 C ATOM 203 O GLN A 17 2.354 -6.431 -3.704 1.00 0.00 O ATOM 204 CB GLN A 17 2.348 -7.160 -0.396 1.00 0.00 C ATOM 205 CG GLN A 17 3.729 -6.829 0.175 1.00 0.00 C ATOM 206 CD GLN A 17 4.812 -7.690 -0.478 1.00 0.00 C ATOM 207 OE1 GLN A 17 5.039 -8.832 -0.111 1.00 0.00 O ATOM 208 NE2 GLN A 17 5.467 -7.081 -1.462 1.00 0.00 N ATOM 0 H GLN A 17 0.512 -5.545 0.114 1.00 0.00 H new ATOM 0 HA GLN A 17 2.693 -5.353 -1.469 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.627 -7.252 0.416 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.382 -8.125 -0.903 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.951 -5.774 0.012 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.730 -6.992 1.253 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.226 -6.124 -1.719 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.210 -7.571 -1.960 1.00 0.00 H new ATOM 217 N ASP A 18 0.532 -7.445 -2.829 1.00 0.00 N ATOM 218 CA ASP A 18 0.146 -8.077 -4.079 1.00 0.00 C ATOM 219 C ASP A 18 0.102 -7.023 -5.186 1.00 0.00 C ATOM 220 O ASP A 18 0.640 -7.235 -6.272 1.00 0.00 O ATOM 221 CB ASP A 18 -1.244 -8.707 -3.971 1.00 0.00 C ATOM 222 CG ASP A 18 -1.770 -9.339 -5.262 1.00 0.00 C ATOM 223 OD1 ASP A 18 -0.919 -9.755 -6.077 1.00 0.00 O ATOM 224 OD2 ASP A 18 -3.011 -9.391 -5.403 1.00 0.00 O ATOM 0 H ASP A 18 -0.085 -7.645 -2.042 1.00 0.00 H new ATOM 0 HA ASP A 18 0.878 -8.853 -4.304 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.221 -9.471 -3.194 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.949 -7.942 -3.645 1.00 0.00 H new ATOM 229 N MET A 19 -0.543 -5.908 -4.874 1.00 0.00 N ATOM 230 CA MET A 19 -0.664 -4.820 -5.829 1.00 0.00 C ATOM 231 C MET A 19 0.708 -4.233 -6.168 1.00 0.00 C ATOM 232 O MET A 19 0.960 -3.854 -7.310 1.00 0.00 O ATOM 233 CB MET A 19 -1.558 -3.725 -5.245 1.00 0.00 C ATOM 234 CG MET A 19 -3.036 -4.029 -5.502 1.00 0.00 C ATOM 235 SD MET A 19 -3.634 -3.045 -6.865 1.00 0.00 S ATOM 236 CE MET A 19 -3.547 -1.418 -6.135 1.00 0.00 C ATOM 0 H MET A 19 -0.987 -5.735 -3.972 1.00 0.00 H new ATOM 0 HA MET A 19 -1.107 -5.213 -6.744 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.382 -3.640 -4.173 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.298 -2.764 -5.688 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.165 -5.088 -5.724 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.620 -3.818 -4.606 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.309 -0.778 -6.580 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.717 -1.492 -5.061 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.562 -0.989 -6.318 1.00 0.00 H new ATOM 246 N PHE A 20 1.559 -4.177 -5.153 1.00 0.00 N ATOM 247 CA PHE A 20 2.898 -3.643 -5.329 1.00 0.00 C ATOM 248 C PHE A 20 3.949 -4.599 -4.761 1.00 0.00 C ATOM 249 O PHE A 20 4.483 -4.368 -3.678 1.00 0.00 O ATOM 250 CB PHE A 20 2.958 -2.322 -4.558 1.00 0.00 C ATOM 251 CG PHE A 20 1.870 -1.321 -4.953 1.00 0.00 C ATOM 252 CD1 PHE A 20 1.848 -0.803 -6.210 1.00 0.00 C ATOM 253 CD2 PHE A 20 0.926 -0.950 -4.047 1.00 0.00 C ATOM 254 CE1 PHE A 20 0.838 0.126 -6.577 1.00 0.00 C ATOM 255 CE2 PHE A 20 -0.083 -0.022 -4.414 1.00 0.00 C ATOM 256 CZ PHE A 20 -0.106 0.497 -5.671 1.00 0.00 C ATOM 0 H PHE A 20 1.346 -4.493 -4.207 1.00 0.00 H new ATOM 0 HA PHE A 20 3.107 -3.505 -6.390 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.875 -2.531 -3.492 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.934 -1.864 -4.718 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.598 -1.098 -6.929 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.944 -1.361 -3.049 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.820 0.538 -7.575 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.833 0.272 -3.695 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.874 1.204 -5.950 1.00 0.00 H new ATOM 266 N PRO A 21 4.221 -5.681 -5.539 1.00 0.00 N ATOM 267 CA PRO A 21 5.198 -6.673 -5.124 1.00 0.00 C ATOM 268 C PRO A 21 6.624 -6.146 -5.300 1.00 0.00 C ATOM 269 O PRO A 21 7.473 -6.340 -4.431 1.00 0.00 O ATOM 270 CB PRO A 21 4.907 -7.894 -5.982 1.00 0.00 C ATOM 271 CG PRO A 21 4.090 -7.390 -7.160 1.00 0.00 C ATOM 272 CD PRO A 21 3.608 -5.987 -6.828 1.00 0.00 C ATOM 0 HA PRO A 21 5.123 -6.919 -4.065 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.831 -8.363 -6.320 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.356 -8.646 -5.417 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.694 -7.381 -8.067 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.243 -8.050 -7.347 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.914 -5.272 -7.592 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.520 -5.945 -6.769 1.00 0.00 H new ATOM 280 N ASN A 22 6.843 -5.489 -6.429 1.00 0.00 N ATOM 281 CA ASN A 22 8.151 -4.932 -6.730 1.00 0.00 C ATOM 282 C ASN A 22 8.616 -4.070 -5.554 1.00 0.00 C ATOM 283 O ASN A 22 9.765 -4.165 -5.127 1.00 0.00 O ATOM 284 CB ASN A 22 8.099 -4.044 -7.975 1.00 0.00 C ATOM 285 CG ASN A 22 7.805 -4.873 -9.227 1.00 0.00 C ATOM 286 OD1 ASN A 22 8.365 -5.935 -9.445 1.00 0.00 O ATOM 287 ND2 ASN A 22 6.899 -4.330 -10.035 1.00 0.00 N ATOM 0 H ASN A 22 6.136 -5.330 -7.147 1.00 0.00 H new ATOM 0 HA ASN A 22 8.837 -5.760 -6.906 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.330 -3.281 -7.850 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.049 -3.523 -8.094 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.634 -4.806 -10.898 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.469 -3.438 -9.792 1.00 0.00 H new ATOM 294 N MET A 23 7.698 -3.250 -5.064 1.00 0.00 N ATOM 295 CA MET A 23 8.000 -2.372 -3.946 1.00 0.00 C ATOM 296 C MET A 23 8.547 -3.166 -2.758 1.00 0.00 C ATOM 297 O MET A 23 8.706 -4.383 -2.840 1.00 0.00 O ATOM 298 CB MET A 23 6.731 -1.629 -3.523 1.00 0.00 C ATOM 299 CG MET A 23 6.472 -0.425 -4.430 1.00 0.00 C ATOM 300 SD MET A 23 7.369 0.996 -3.830 1.00 0.00 S ATOM 301 CE MET A 23 6.317 1.476 -2.471 1.00 0.00 C ATOM 0 H MET A 23 6.745 -3.175 -5.420 1.00 0.00 H new ATOM 0 HA MET A 23 8.761 -1.659 -4.263 1.00 0.00 H new ATOM 0 HB2 MET A 23 5.879 -2.307 -3.561 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.828 -1.296 -2.490 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.779 -0.655 -5.450 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.405 -0.205 -4.461 1.00 0.00 H new ATOM 0 HE1 MET A 23 6.695 2.396 -2.026 1.00 0.00 H new ATOM 0 HE2 MET A 23 5.303 1.639 -2.836 1.00 0.00 H new ATOM 0 HE3 MET A 23 6.310 0.686 -1.720 1.00 0.00 H new ATOM 311 N ASP A 24 8.820 -2.444 -1.681 1.00 0.00 N ATOM 312 CA ASP A 24 9.346 -3.066 -0.477 1.00 0.00 C ATOM 313 C ASP A 24 8.245 -3.128 0.583 1.00 0.00 C ATOM 314 O ASP A 24 7.634 -2.111 0.908 1.00 0.00 O ATOM 315 CB ASP A 24 10.511 -2.257 0.097 1.00 0.00 C ATOM 316 CG ASP A 24 11.645 -1.967 -0.888 1.00 0.00 C ATOM 317 OD1 ASP A 24 11.331 -1.437 -1.976 1.00 0.00 O ATOM 318 OD2 ASP A 24 12.801 -2.283 -0.532 1.00 0.00 O ATOM 0 H ASP A 24 8.687 -1.435 -1.617 1.00 0.00 H new ATOM 0 HA ASP A 24 9.695 -4.065 -0.739 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.125 -1.309 0.473 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.921 -2.795 0.951 1.00 0.00 H new ATOM 323 N GLN A 25 8.026 -4.330 1.094 1.00 0.00 N ATOM 324 CA GLN A 25 7.009 -4.538 2.111 1.00 0.00 C ATOM 325 C GLN A 25 7.189 -3.536 3.253 1.00 0.00 C ATOM 326 O GLN A 25 6.291 -2.747 3.539 1.00 0.00 O ATOM 327 CB GLN A 25 7.040 -5.976 2.632 1.00 0.00 C ATOM 328 CG GLN A 25 5.626 -6.550 2.739 1.00 0.00 C ATOM 329 CD GLN A 25 5.311 -6.966 4.178 1.00 0.00 C ATOM 330 OE1 GLN A 25 5.607 -6.266 5.132 1.00 0.00 O ATOM 331 NE2 GLN A 25 4.695 -8.140 4.279 1.00 0.00 N ATOM 0 H GLN A 25 8.536 -5.171 0.823 1.00 0.00 H new ATOM 0 HA GLN A 25 6.031 -4.372 1.659 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.639 -6.596 1.964 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.522 -6.002 3.609 1.00 0.00 H new ATOM 0 HG2 GLN A 25 4.902 -5.807 2.404 1.00 0.00 H new ATOM 0 HG3 GLN A 25 5.528 -7.411 2.078 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.476 -8.675 3.439 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.441 -8.505 5.197 1.00 0.00 H new ATOM 340 N GLU A 26 8.357 -3.602 3.876 1.00 0.00 N ATOM 341 CA GLU A 26 8.667 -2.711 4.981 1.00 0.00 C ATOM 342 C GLU A 26 8.112 -1.312 4.707 1.00 0.00 C ATOM 343 O GLU A 26 7.608 -0.651 5.614 1.00 0.00 O ATOM 344 CB GLU A 26 10.174 -2.662 5.241 1.00 0.00 C ATOM 345 CG GLU A 26 10.656 -3.949 5.914 1.00 0.00 C ATOM 346 CD GLU A 26 11.800 -4.586 5.122 1.00 0.00 C ATOM 347 OE1 GLU A 26 11.516 -5.069 4.004 1.00 0.00 O ATOM 348 OE2 GLU A 26 12.932 -4.576 5.652 1.00 0.00 O ATOM 0 H GLU A 26 9.100 -4.259 3.636 1.00 0.00 H new ATOM 0 HA GLU A 26 8.189 -3.100 5.880 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.705 -2.519 4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.410 -1.806 5.873 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.989 -3.731 6.929 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.828 -4.654 5.995 1.00 0.00 H new ATOM 355 N VAL A 27 8.223 -0.902 3.452 1.00 0.00 N ATOM 356 CA VAL A 27 7.739 0.407 3.046 1.00 0.00 C ATOM 357 C VAL A 27 6.209 0.396 3.027 1.00 0.00 C ATOM 358 O VAL A 27 5.571 1.233 3.664 1.00 0.00 O ATOM 359 CB VAL A 27 8.351 0.797 1.699 1.00 0.00 C ATOM 360 CG1 VAL A 27 7.817 2.150 1.226 1.00 0.00 C ATOM 361 CG2 VAL A 27 9.879 0.806 1.774 1.00 0.00 C ATOM 0 H VAL A 27 8.641 -1.453 2.703 1.00 0.00 H new ATOM 0 HA VAL A 27 8.050 1.168 3.761 1.00 0.00 H new ATOM 0 HB VAL A 27 8.056 0.046 0.966 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.268 2.404 0.267 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.734 2.095 1.115 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.068 2.917 1.959 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.289 1.086 0.804 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.202 1.526 2.526 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.236 -0.188 2.045 1.00 0.00 H new ATOM 371 N ILE A 28 5.665 -0.561 2.290 1.00 0.00 N ATOM 372 CA ILE A 28 4.222 -0.691 2.179 1.00 0.00 C ATOM 373 C ILE A 28 3.604 -0.684 3.579 1.00 0.00 C ATOM 374 O ILE A 28 2.478 -0.224 3.762 1.00 0.00 O ATOM 375 CB ILE A 28 3.857 -1.926 1.353 1.00 0.00 C ATOM 376 CG1 ILE A 28 4.239 -1.735 -0.116 1.00 0.00 C ATOM 377 CG2 ILE A 28 2.378 -2.280 1.519 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.505 -3.081 -0.793 1.00 0.00 C ATOM 0 H ILE A 28 6.197 -1.254 1.764 1.00 0.00 H new ATOM 0 HA ILE A 28 3.804 0.160 1.641 1.00 0.00 H new ATOM 0 HB ILE A 28 4.434 -2.771 1.729 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.438 -1.213 -0.639 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.127 -1.107 -0.186 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.146 -3.161 0.921 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.169 -2.488 2.568 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.764 -1.443 1.186 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.774 -2.917 -1.836 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.323 -3.590 -0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.607 -3.697 -0.743 1.00 0.00 H new ATOM 390 N ARG A 29 4.369 -1.198 4.531 1.00 0.00 N ATOM 391 CA ARG A 29 3.912 -1.256 5.909 1.00 0.00 C ATOM 392 C ARG A 29 4.191 0.071 6.617 1.00 0.00 C ATOM 393 O ARG A 29 3.509 0.421 7.579 1.00 0.00 O ATOM 394 CB ARG A 29 4.602 -2.389 6.671 1.00 0.00 C ATOM 395 CG ARG A 29 4.746 -2.043 8.154 1.00 0.00 C ATOM 396 CD ARG A 29 5.040 -3.296 8.983 1.00 0.00 C ATOM 397 NE ARG A 29 4.024 -3.448 10.048 1.00 0.00 N ATOM 398 CZ ARG A 29 4.214 -4.149 11.174 1.00 0.00 C ATOM 399 NH1 ARG A 29 5.384 -4.767 11.389 1.00 0.00 N ATOM 400 NH2 ARG A 29 3.235 -4.233 12.085 1.00 0.00 N ATOM 0 H ARG A 29 5.303 -1.578 4.375 1.00 0.00 H new ATOM 0 HA ARG A 29 2.839 -1.445 5.895 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.027 -3.308 6.562 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.586 -2.576 6.240 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.550 -1.318 8.286 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.830 -1.572 8.512 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.039 -4.176 8.340 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.034 -3.225 9.425 1.00 0.00 H new ATOM 0 HE ARG A 29 3.122 -2.990 9.917 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.129 -4.703 10.696 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.529 -5.301 12.246 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.345 -3.763 11.921 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.380 -4.767 12.942 1.00 0.00 H new ATOM 414 N SER A 30 5.196 0.773 6.115 1.00 0.00 N ATOM 415 CA SER A 30 5.574 2.054 6.688 1.00 0.00 C ATOM 416 C SER A 30 4.561 3.127 6.284 1.00 0.00 C ATOM 417 O SER A 30 4.519 4.202 6.882 1.00 0.00 O ATOM 418 CB SER A 30 6.982 2.460 6.247 1.00 0.00 C ATOM 419 OG SER A 30 7.619 3.302 7.205 1.00 0.00 O ATOM 0 H SER A 30 5.760 0.479 5.318 1.00 0.00 H new ATOM 0 HA SER A 30 5.576 1.956 7.774 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.586 1.566 6.092 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.927 2.977 5.289 1.00 0.00 H new ATOM 0 HG SER A 30 8.516 3.538 6.888 1.00 0.00 H new ATOM 425 N VAL A 31 3.770 2.799 5.273 1.00 0.00 N ATOM 426 CA VAL A 31 2.760 3.722 4.783 1.00 0.00 C ATOM 427 C VAL A 31 1.433 3.442 5.492 1.00 0.00 C ATOM 428 O VAL A 31 0.789 4.361 5.996 1.00 0.00 O ATOM 429 CB VAL A 31 2.657 3.623 3.260 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.525 4.506 2.729 1.00 0.00 C ATOM 431 CG2 VAL A 31 3.988 3.979 2.595 1.00 0.00 C ATOM 0 H VAL A 31 3.808 1.907 4.780 1.00 0.00 H new ATOM 0 HA VAL A 31 3.039 4.751 5.010 1.00 0.00 H new ATOM 0 HB VAL A 31 2.423 2.589 3.007 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.473 4.418 1.644 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.579 4.186 3.165 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.716 5.544 3.000 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.886 3.900 1.513 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.266 4.999 2.860 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.761 3.292 2.938 1.00 0.00 H new ATOM 441 N LEU A 32 1.064 2.170 5.508 1.00 0.00 N ATOM 442 CA LEU A 32 -0.175 1.758 6.146 1.00 0.00 C ATOM 443 C LEU A 32 -0.188 2.256 7.593 1.00 0.00 C ATOM 444 O LEU A 32 -1.208 2.746 8.075 1.00 0.00 O ATOM 445 CB LEU A 32 -0.368 0.246 6.015 1.00 0.00 C ATOM 446 CG LEU A 32 -1.429 -0.376 6.925 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.811 -0.323 6.272 1.00 0.00 C ATOM 448 CD2 LEU A 32 -1.040 -1.800 7.328 1.00 0.00 C ATOM 0 H LEU A 32 1.601 1.411 5.089 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.031 2.210 5.644 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.628 0.021 4.981 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.586 -0.241 6.217 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.482 0.214 7.840 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.546 -0.772 6.940 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.082 0.715 6.078 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.791 -0.874 5.332 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.811 -2.219 7.975 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.941 -2.417 6.435 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.090 -1.780 7.862 1.00 0.00 H new ATOM 460 N GLU A 33 0.957 2.114 8.244 1.00 0.00 N ATOM 461 CA GLU A 33 1.090 2.544 9.626 1.00 0.00 C ATOM 462 C GLU A 33 1.076 4.071 9.711 1.00 0.00 C ATOM 463 O GLU A 33 0.605 4.637 10.696 1.00 0.00 O ATOM 464 CB GLU A 33 2.360 1.971 10.258 1.00 0.00 C ATOM 465 CG GLU A 33 2.025 0.845 11.239 1.00 0.00 C ATOM 466 CD GLU A 33 2.278 1.283 12.683 1.00 0.00 C ATOM 467 OE1 GLU A 33 1.990 2.463 12.977 1.00 0.00 O ATOM 468 OE2 GLU A 33 2.753 0.427 13.460 1.00 0.00 O ATOM 0 H GLU A 33 1.801 1.707 7.840 1.00 0.00 H new ATOM 0 HA GLU A 33 0.239 2.161 10.189 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.020 1.593 9.477 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.901 2.762 10.778 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.981 0.554 11.121 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.629 -0.033 11.010 1.00 0.00 H new ATOM 475 N ALA A 34 1.597 4.695 8.665 1.00 0.00 N ATOM 476 CA ALA A 34 1.650 6.146 8.608 1.00 0.00 C ATOM 477 C ALA A 34 0.310 6.682 8.102 1.00 0.00 C ATOM 478 O ALA A 34 0.082 7.890 8.098 1.00 0.00 O ATOM 479 CB ALA A 34 2.823 6.580 7.726 1.00 0.00 C ATOM 0 H ALA A 34 1.986 4.222 7.850 1.00 0.00 H new ATOM 0 HA ALA A 34 1.817 6.563 9.601 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.863 7.668 7.683 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.754 6.199 8.146 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.689 6.182 6.720 1.00 0.00 H new ATOM 485 N GLN A 35 -0.542 5.756 7.686 1.00 0.00 N ATOM 486 CA GLN A 35 -1.854 6.120 7.179 1.00 0.00 C ATOM 487 C GLN A 35 -2.947 5.611 8.120 1.00 0.00 C ATOM 488 O GLN A 35 -3.947 5.052 7.671 1.00 0.00 O ATOM 489 CB GLN A 35 -2.060 5.587 5.759 1.00 0.00 C ATOM 490 CG GLN A 35 -1.095 6.254 4.778 1.00 0.00 C ATOM 491 CD GLN A 35 -1.549 7.676 4.442 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.710 7.936 4.170 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.572 8.578 4.475 1.00 0.00 N ATOM 0 H GLN A 35 -0.349 4.754 7.690 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.917 7.207 7.136 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.909 4.508 5.746 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -3.088 5.769 5.444 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.094 6.280 5.209 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.034 5.663 3.864 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.378 8.292 4.710 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.773 9.556 4.265 1.00 0.00 H new ATOM 502 N ARG A 36 -2.720 5.822 9.408 1.00 0.00 N ATOM 503 CA ARG A 36 -3.674 5.391 10.416 1.00 0.00 C ATOM 504 C ARG A 36 -4.231 4.010 10.065 1.00 0.00 C ATOM 505 O ARG A 36 -5.363 3.685 10.419 1.00 0.00 O ATOM 506 CB ARG A 36 -4.831 6.384 10.540 1.00 0.00 C ATOM 507 CG ARG A 36 -4.329 7.760 10.982 1.00 0.00 C ATOM 508 CD ARG A 36 -4.694 8.833 9.955 1.00 0.00 C ATOM 509 NE ARG A 36 -3.535 9.723 9.720 1.00 0.00 N ATOM 510 CZ ARG A 36 -3.569 10.809 8.935 1.00 0.00 C ATOM 511 NH1 ARG A 36 -4.703 11.146 8.306 1.00 0.00 N ATOM 512 NH2 ARG A 36 -2.469 11.558 8.780 1.00 0.00 N ATOM 0 H ARG A 36 -1.890 6.286 9.777 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.148 5.342 11.370 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.344 6.471 9.582 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.560 6.011 11.260 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.762 8.015 11.949 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.247 7.731 11.114 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.999 8.364 9.019 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.544 9.415 10.311 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.656 9.496 10.184 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.541 10.576 8.424 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.729 11.972 7.709 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.606 11.302 9.259 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.495 12.384 8.183 1.00 0.00 H new ATOM 526 N GLY A 37 -3.409 3.235 9.372 1.00 0.00 N ATOM 527 CA GLY A 37 -3.806 1.897 8.969 1.00 0.00 C ATOM 528 C GLY A 37 -4.850 1.947 7.852 1.00 0.00 C ATOM 529 O GLY A 37 -5.865 1.255 7.914 1.00 0.00 O ATOM 0 H GLY A 37 -2.471 3.508 9.080 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.932 1.341 8.630 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.212 1.360 9.827 1.00 0.00 H new ATOM 533 N ASN A 38 -4.565 2.773 6.856 1.00 0.00 N ATOM 534 CA ASN A 38 -5.466 2.923 5.726 1.00 0.00 C ATOM 535 C ASN A 38 -4.844 2.269 4.491 1.00 0.00 C ATOM 536 O ASN A 38 -3.682 2.518 4.172 1.00 0.00 O ATOM 537 CB ASN A 38 -5.709 4.400 5.407 1.00 0.00 C ATOM 538 CG ASN A 38 -7.054 4.595 4.705 1.00 0.00 C ATOM 539 OD1 ASN A 38 -7.235 4.255 3.548 1.00 0.00 O ATOM 540 ND2 ASN A 38 -7.985 5.161 5.468 1.00 0.00 N ATOM 0 H ASN A 38 -3.722 3.346 6.808 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.413 2.449 5.986 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -5.687 4.983 6.328 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.906 4.776 4.773 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -8.917 5.334 5.091 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.767 5.422 6.430 1.00 0.00 H new ATOM 547 N LYS A 39 -5.643 1.445 3.831 1.00 0.00 N ATOM 548 CA LYS A 39 -5.185 0.753 2.638 1.00 0.00 C ATOM 549 C LYS A 39 -5.298 1.690 1.435 1.00 0.00 C ATOM 550 O LYS A 39 -4.324 1.903 0.715 1.00 0.00 O ATOM 551 CB LYS A 39 -5.938 -0.568 2.462 1.00 0.00 C ATOM 552 CG LYS A 39 -5.332 -1.397 1.328 1.00 0.00 C ATOM 553 CD LYS A 39 -6.419 -2.146 0.555 1.00 0.00 C ATOM 554 CE LYS A 39 -5.847 -3.387 -0.133 1.00 0.00 C ATOM 555 NZ LYS A 39 -5.943 -3.254 -1.604 1.00 0.00 N ATOM 0 H LYS A 39 -6.606 1.240 4.099 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.133 0.483 2.734 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.904 -1.137 3.391 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.988 -0.367 2.249 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.782 -0.745 0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.615 -2.109 1.736 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.218 -2.439 1.236 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.862 -1.485 -0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.806 -3.524 0.159 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.389 -4.274 0.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.468 -4.063 -1.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.441 -2.372 -1.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.987 -3.233 -2.014 1.00 0.00 H new ATOM 569 N ASP A 40 -6.496 2.226 1.253 1.00 0.00 N ATOM 570 CA ASP A 40 -6.750 3.136 0.149 1.00 0.00 C ATOM 571 C ASP A 40 -5.755 4.297 0.212 1.00 0.00 C ATOM 572 O ASP A 40 -5.058 4.576 -0.763 1.00 0.00 O ATOM 573 CB ASP A 40 -8.162 3.719 0.229 1.00 0.00 C ATOM 574 CG ASP A 40 -9.239 2.905 -0.490 1.00 0.00 C ATOM 575 OD1 ASP A 40 -9.186 2.869 -1.738 1.00 0.00 O ATOM 576 OD2 ASP A 40 -10.092 2.336 0.225 1.00 0.00 O ATOM 0 H ASP A 40 -7.302 2.047 1.852 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.643 2.577 -0.780 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.440 3.815 1.278 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.148 4.725 -0.190 1.00 0.00 H new ATOM 581 N ALA A 41 -5.720 4.942 1.368 1.00 0.00 N ATOM 582 CA ALA A 41 -4.821 6.066 1.571 1.00 0.00 C ATOM 583 C ALA A 41 -3.381 5.614 1.322 1.00 0.00 C ATOM 584 O ALA A 41 -2.626 6.291 0.626 1.00 0.00 O ATOM 585 CB ALA A 41 -5.020 6.631 2.979 1.00 0.00 C ATOM 0 H ALA A 41 -6.299 4.708 2.174 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.042 6.866 0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.346 7.474 3.131 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.051 6.965 3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.805 5.857 3.715 1.00 0.00 H new ATOM 591 N ALA A 42 -3.044 4.473 1.904 1.00 0.00 N ATOM 592 CA ALA A 42 -1.708 3.922 1.754 1.00 0.00 C ATOM 593 C ALA A 42 -1.422 3.686 0.270 1.00 0.00 C ATOM 594 O ALA A 42 -0.415 4.158 -0.255 1.00 0.00 O ATOM 595 CB ALA A 42 -1.587 2.642 2.583 1.00 0.00 C ATOM 0 H ALA A 42 -3.673 3.915 2.481 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.960 4.622 2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.585 2.229 2.470 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.769 2.870 3.633 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.321 1.914 2.237 1.00 0.00 H new ATOM 601 N ILE A 43 -2.326 2.955 -0.365 1.00 0.00 N ATOM 602 CA ILE A 43 -2.184 2.650 -1.778 1.00 0.00 C ATOM 603 C ILE A 43 -1.897 3.941 -2.548 1.00 0.00 C ATOM 604 O ILE A 43 -0.884 4.044 -3.238 1.00 0.00 O ATOM 605 CB ILE A 43 -3.410 1.889 -2.288 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.407 0.444 -1.786 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.507 1.965 -3.813 1.00 0.00 C ATOM 608 CD1 ILE A 43 -4.669 -0.295 -2.235 1.00 0.00 C ATOM 0 H ILE A 43 -3.160 2.565 0.074 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.335 1.986 -1.941 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.302 2.368 -1.884 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.525 -0.074 -2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.343 0.433 -0.698 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.387 1.416 -4.149 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.590 3.007 -4.121 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.614 1.526 -4.257 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.642 -1.320 -1.865 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.548 0.211 -1.837 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -4.718 -0.304 -3.324 1.00 0.00 H new ATOM 620 N ASN A 44 -2.807 4.893 -2.403 1.00 0.00 N ATOM 621 CA ASN A 44 -2.664 6.173 -3.076 1.00 0.00 C ATOM 622 C ASN A 44 -1.295 6.769 -2.744 1.00 0.00 C ATOM 623 O ASN A 44 -0.598 7.262 -3.629 1.00 0.00 O ATOM 624 CB ASN A 44 -3.735 7.162 -2.611 1.00 0.00 C ATOM 625 CG ASN A 44 -3.427 8.576 -3.106 1.00 0.00 C ATOM 626 OD1 ASN A 44 -2.793 8.780 -4.128 1.00 0.00 O ATOM 627 ND2 ASN A 44 -3.911 9.539 -2.327 1.00 0.00 N ATOM 0 H ASN A 44 -3.646 4.804 -1.830 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.769 6.004 -4.148 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.711 6.848 -2.981 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.791 7.158 -1.522 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.760 10.518 -2.572 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.434 9.299 -1.485 1.00 0.00 H new ATOM 634 N SER A 45 -0.950 6.703 -1.467 1.00 0.00 N ATOM 635 CA SER A 45 0.324 7.230 -1.007 1.00 0.00 C ATOM 636 C SER A 45 1.474 6.507 -1.712 1.00 0.00 C ATOM 637 O SER A 45 2.447 7.136 -2.124 1.00 0.00 O ATOM 638 CB SER A 45 0.462 7.093 0.510 1.00 0.00 C ATOM 639 OG SER A 45 1.125 8.213 1.090 1.00 0.00 O ATOM 0 H SER A 45 -1.531 6.292 -0.736 1.00 0.00 H new ATOM 0 HA SER A 45 0.364 8.291 -1.253 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.527 6.987 0.956 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.016 6.184 0.743 1.00 0.00 H new ATOM 0 HG SER A 45 1.192 8.088 2.060 1.00 0.00 H new ATOM 645 N LEU A 46 1.323 5.196 -1.828 1.00 0.00 N ATOM 646 CA LEU A 46 2.337 4.381 -2.475 1.00 0.00 C ATOM 647 C LEU A 46 2.419 4.757 -3.956 1.00 0.00 C ATOM 648 O LEU A 46 3.493 5.083 -4.459 1.00 0.00 O ATOM 649 CB LEU A 46 2.066 2.895 -2.232 1.00 0.00 C ATOM 650 CG LEU A 46 2.250 2.406 -0.794 1.00 0.00 C ATOM 651 CD1 LEU A 46 1.180 1.377 -0.424 1.00 0.00 C ATOM 652 CD2 LEU A 46 3.665 1.865 -0.576 1.00 0.00 C ATOM 0 H LEU A 46 0.514 4.678 -1.485 1.00 0.00 H new ATOM 0 HA LEU A 46 3.317 4.577 -2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.044 2.677 -2.541 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.725 2.315 -2.879 1.00 0.00 H new ATOM 0 HG LEU A 46 2.124 3.257 -0.125 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.334 1.046 0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.193 1.830 -0.515 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.250 0.521 -1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.769 1.524 0.454 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.844 1.031 -1.254 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.391 2.654 -0.772 1.00 0.00 H new ATOM 664 N LEU A 47 1.269 4.699 -4.613 1.00 0.00 N ATOM 665 CA LEU A 47 1.197 5.030 -6.026 1.00 0.00 C ATOM 666 C LEU A 47 2.075 6.251 -6.305 1.00 0.00 C ATOM 667 O LEU A 47 2.957 6.204 -7.161 1.00 0.00 O ATOM 668 CB LEU A 47 -0.259 5.207 -6.461 1.00 0.00 C ATOM 669 CG LEU A 47 -0.774 4.210 -7.502 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.149 4.627 -8.026 1.00 0.00 C ATOM 671 CD2 LEU A 47 0.240 4.026 -8.633 1.00 0.00 C ATOM 0 H LEU A 47 0.380 4.428 -4.193 1.00 0.00 H new ATOM 0 HA LEU A 47 1.589 4.211 -6.630 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.893 5.138 -5.577 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.378 6.214 -6.861 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.895 3.241 -7.018 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.492 3.902 -8.764 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.857 4.665 -7.198 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.079 5.611 -8.489 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.150 3.313 -9.359 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.416 4.983 -9.123 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.178 3.650 -8.223 1.00 0.00 H new ATOM 683 N GLN A 48 1.802 7.317 -5.566 1.00 0.00 N ATOM 684 CA GLN A 48 2.557 8.549 -5.724 1.00 0.00 C ATOM 685 C GLN A 48 4.025 8.323 -5.356 1.00 0.00 C ATOM 686 O GLN A 48 4.912 8.512 -6.187 1.00 0.00 O ATOM 687 CB GLN A 48 1.948 9.675 -4.885 1.00 0.00 C ATOM 688 CG GLN A 48 1.658 10.905 -5.747 1.00 0.00 C ATOM 689 CD GLN A 48 2.730 11.979 -5.549 1.00 0.00 C ATOM 690 OE1 GLN A 48 2.858 12.577 -4.493 1.00 0.00 O ATOM 691 NE2 GLN A 48 3.489 12.190 -6.620 1.00 0.00 N ATOM 0 H GLN A 48 1.069 7.353 -4.857 1.00 0.00 H new ATOM 0 HA GLN A 48 2.508 8.852 -6.770 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.026 9.328 -4.418 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.631 9.944 -4.080 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.617 10.616 -6.797 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.680 11.311 -5.490 1.00 0.00 H new ATOM 0 HE21 GLN A 48 3.328 11.654 -7.473 1.00 0.00 H new ATOM 0 HE22 GLN A 48 4.232 12.888 -6.589 1.00 0.00 H new