USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=7 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=-0.00113 X(o=-0.0011,f=-0.053) USER MOD Single : A 19 MET CE :methyl -152:sc= -0.0823 (180deg=-0.567) USER MOD Single : A 22 ASN : amide:sc= -0.0906 K(o=-0.091,f=-0.63) USER MOD Single : A 23 MET CE :methyl -115:sc= -0.28 (180deg=-0.785) USER MOD Single : A 25 GLN : amide:sc= -0.394 K(o=-0.39,f=-3.1!) USER MOD Single : A 30 SER OG : rot 80:sc= 1.16 USER MOD Single : A 35 GLN : amide:sc= -2.73! C(o=-2.7!,f=-7.2!) USER MOD Single : A 38 ASN :FLIP amide:sc= -0.165 F(o=-1.1,f=-0.17) USER MOD Single : A 39 LYS NZ :NH3+ 179:sc= -0.0891 (180deg=-0.0971) USER MOD Single : A 44 ASN : amide:sc= -0.756 K(o=-0.76,f=-2.4!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.0753 K(o=-0.075,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -2.608 -4.240 10.038 1.00 0.00 N ATOM 78 CA SER A 9 -3.053 -5.615 9.889 1.00 0.00 C ATOM 79 C SER A 9 -2.181 -6.339 8.860 1.00 0.00 C ATOM 80 O SER A 9 -1.405 -5.707 8.145 1.00 0.00 O ATOM 81 CB SER A 9 -4.524 -5.676 9.474 1.00 0.00 C ATOM 82 OG SER A 9 -5.188 -6.810 10.026 1.00 0.00 O ATOM 0 HA SER A 9 -2.955 -6.112 10.854 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.030 -4.766 9.798 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.593 -5.709 8.387 1.00 0.00 H new ATOM 0 HG SER A 9 -6.125 -6.812 9.739 1.00 0.00 H new ATOM 88 N GLU A 10 -2.339 -7.654 8.819 1.00 0.00 N ATOM 89 CA GLU A 10 -1.576 -8.470 7.890 1.00 0.00 C ATOM 90 C GLU A 10 -2.347 -8.644 6.580 1.00 0.00 C ATOM 91 O GLU A 10 -1.747 -8.843 5.524 1.00 0.00 O ATOM 92 CB GLU A 10 -1.232 -9.827 8.508 1.00 0.00 C ATOM 93 CG GLU A 10 0.252 -9.901 8.874 1.00 0.00 C ATOM 94 CD GLU A 10 0.555 -11.168 9.676 1.00 0.00 C ATOM 95 OE1 GLU A 10 0.002 -12.224 9.300 1.00 0.00 O ATOM 96 OE2 GLU A 10 1.334 -11.053 10.647 1.00 0.00 O ATOM 0 H GLU A 10 -2.984 -8.174 9.414 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.639 -7.958 7.672 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.839 -9.989 9.399 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.477 -10.624 7.806 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.855 -9.888 7.966 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.531 -9.022 9.456 1.00 0.00 H new ATOM 103 N GLU A 11 -3.665 -8.561 6.690 1.00 0.00 N ATOM 104 CA GLU A 11 -4.523 -8.707 5.527 1.00 0.00 C ATOM 105 C GLU A 11 -4.362 -7.505 4.594 1.00 0.00 C ATOM 106 O GLU A 11 -4.004 -7.663 3.428 1.00 0.00 O ATOM 107 CB GLU A 11 -5.984 -8.886 5.943 1.00 0.00 C ATOM 108 CG GLU A 11 -6.223 -10.283 6.520 1.00 0.00 C ATOM 109 CD GLU A 11 -7.403 -10.968 5.828 1.00 0.00 C ATOM 110 OE1 GLU A 11 -8.548 -10.565 6.126 1.00 0.00 O ATOM 111 OE2 GLU A 11 -7.134 -11.879 5.015 1.00 0.00 O ATOM 0 H GLU A 11 -4.159 -8.395 7.567 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.221 -9.604 4.987 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.250 -8.132 6.684 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.633 -8.729 5.082 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.325 -10.889 6.399 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.417 -10.210 7.590 1.00 0.00 H new ATOM 118 N ASP A 12 -4.635 -6.330 5.143 1.00 0.00 N ATOM 119 CA ASP A 12 -4.525 -5.102 4.375 1.00 0.00 C ATOM 120 C ASP A 12 -3.135 -5.026 3.739 1.00 0.00 C ATOM 121 O ASP A 12 -3.012 -4.919 2.520 1.00 0.00 O ATOM 122 CB ASP A 12 -4.703 -3.874 5.271 1.00 0.00 C ATOM 123 CG ASP A 12 -3.914 -3.911 6.581 1.00 0.00 C ATOM 124 OD1 ASP A 12 -3.253 -4.945 6.818 1.00 0.00 O ATOM 125 OD2 ASP A 12 -3.991 -2.903 7.317 1.00 0.00 O ATOM 0 H ASP A 12 -4.932 -6.203 6.110 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.305 -5.109 3.614 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.406 -2.988 4.710 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.762 -3.764 5.505 1.00 0.00 H new ATOM 130 N LEU A 13 -2.124 -5.084 4.593 1.00 0.00 N ATOM 131 CA LEU A 13 -0.749 -5.023 4.130 1.00 0.00 C ATOM 132 C LEU A 13 -0.576 -5.962 2.934 1.00 0.00 C ATOM 133 O LEU A 13 -0.410 -5.508 1.803 1.00 0.00 O ATOM 134 CB LEU A 13 0.217 -5.310 5.282 1.00 0.00 C ATOM 135 CG LEU A 13 1.266 -4.232 5.561 1.00 0.00 C ATOM 136 CD1 LEU A 13 1.820 -4.361 6.982 1.00 0.00 C ATOM 137 CD2 LEU A 13 2.377 -4.261 4.509 1.00 0.00 C ATOM 0 H LEU A 13 -2.230 -5.173 5.604 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.507 -4.018 3.784 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.367 -5.465 6.189 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.734 -6.246 5.072 1.00 0.00 H new ATOM 0 HG LEU A 13 0.781 -3.258 5.490 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.564 -3.583 7.155 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.008 -4.252 7.701 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.284 -5.340 7.104 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.109 -3.485 4.731 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.866 -5.235 4.523 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.949 -4.084 3.522 1.00 0.00 H new ATOM 149 N LYS A 14 -0.620 -7.254 3.225 1.00 0.00 N ATOM 150 CA LYS A 14 -0.471 -8.260 2.188 1.00 0.00 C ATOM 151 C LYS A 14 -1.218 -7.806 0.932 1.00 0.00 C ATOM 152 O LYS A 14 -0.636 -7.736 -0.150 1.00 0.00 O ATOM 153 CB LYS A 14 -0.911 -9.631 2.704 1.00 0.00 C ATOM 154 CG LYS A 14 0.261 -10.378 3.345 1.00 0.00 C ATOM 155 CD LYS A 14 0.439 -11.761 2.716 1.00 0.00 C ATOM 156 CE LYS A 14 -0.060 -12.860 3.657 1.00 0.00 C ATOM 157 NZ LYS A 14 -1.230 -13.552 3.071 1.00 0.00 N ATOM 0 H LYS A 14 -0.757 -7.627 4.164 1.00 0.00 H new ATOM 0 HA LYS A 14 0.578 -8.371 1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.712 -9.509 3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.316 -10.220 1.881 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.176 -9.799 3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.089 -10.481 4.416 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.107 -11.809 1.774 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.491 -11.926 2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.739 -13.578 3.843 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.331 -12.427 4.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.556 -14.295 3.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.997 -12.867 2.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.960 -13.982 2.163 1.00 0.00 H new ATOM 171 N ALA A 15 -2.496 -7.511 1.117 1.00 0.00 N ATOM 172 CA ALA A 15 -3.329 -7.066 0.012 1.00 0.00 C ATOM 173 C ALA A 15 -2.534 -6.094 -0.861 1.00 0.00 C ATOM 174 O ALA A 15 -2.395 -6.307 -2.065 1.00 0.00 O ATOM 175 CB ALA A 15 -4.613 -6.440 0.561 1.00 0.00 C ATOM 0 H ALA A 15 -2.975 -7.571 2.015 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.619 -7.910 -0.614 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.238 -6.106 -0.267 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.156 -7.180 1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.361 -5.588 1.192 1.00 0.00 H new ATOM 181 N ILE A 16 -2.032 -5.048 -0.221 1.00 0.00 N ATOM 182 CA ILE A 16 -1.254 -4.043 -0.925 1.00 0.00 C ATOM 183 C ILE A 16 -0.054 -4.712 -1.599 1.00 0.00 C ATOM 184 O ILE A 16 0.166 -4.539 -2.797 1.00 0.00 O ATOM 185 CB ILE A 16 -0.871 -2.903 0.020 1.00 0.00 C ATOM 186 CG1 ILE A 16 -2.114 -2.266 0.644 1.00 0.00 C ATOM 187 CG2 ILE A 16 0.006 -1.871 -0.692 1.00 0.00 C ATOM 188 CD1 ILE A 16 -1.740 -1.383 1.835 1.00 0.00 C ATOM 0 H ILE A 16 -2.149 -4.875 0.777 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.850 -3.585 -1.715 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.280 -3.320 0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.636 -1.670 -0.105 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.803 -3.046 0.968 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.264 -1.071 0.003 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.918 -2.351 -1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.538 -1.454 -1.539 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.642 -0.943 2.259 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.240 -1.986 2.592 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.071 -0.589 1.503 1.00 0.00 H new ATOM 200 N GLN A 17 0.690 -5.463 -0.801 1.00 0.00 N ATOM 201 CA GLN A 17 1.861 -6.159 -1.305 1.00 0.00 C ATOM 202 C GLN A 17 1.569 -6.763 -2.680 1.00 0.00 C ATOM 203 O GLN A 17 2.316 -6.539 -3.632 1.00 0.00 O ATOM 204 CB GLN A 17 2.326 -7.235 -0.322 1.00 0.00 C ATOM 205 CG GLN A 17 3.711 -6.906 0.237 1.00 0.00 C ATOM 206 CD GLN A 17 4.790 -7.756 -0.437 1.00 0.00 C ATOM 207 OE1 GLN A 17 4.770 -8.975 -0.400 1.00 0.00 O ATOM 208 NE2 GLN A 17 5.731 -7.046 -1.054 1.00 0.00 N ATOM 0 H GLN A 17 0.504 -5.605 0.192 1.00 0.00 H new ATOM 0 HA GLN A 17 2.670 -5.436 -1.411 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.610 -7.319 0.496 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.353 -8.203 -0.823 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.927 -5.849 0.084 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.724 -7.081 1.313 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.688 -6.027 -1.047 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.495 -7.521 -1.534 1.00 0.00 H new ATOM 217 N ASP A 18 0.481 -7.515 -2.741 1.00 0.00 N ATOM 218 CA ASP A 18 0.080 -8.153 -3.985 1.00 0.00 C ATOM 219 C ASP A 18 0.021 -7.102 -5.095 1.00 0.00 C ATOM 220 O ASP A 18 0.524 -7.327 -6.195 1.00 0.00 O ATOM 221 CB ASP A 18 -1.307 -8.785 -3.857 1.00 0.00 C ATOM 222 CG ASP A 18 -1.476 -10.124 -4.578 1.00 0.00 C ATOM 223 OD1 ASP A 18 -0.464 -10.852 -4.667 1.00 0.00 O ATOM 224 OD2 ASP A 18 -2.613 -10.390 -5.023 1.00 0.00 O ATOM 0 H ASP A 18 -0.136 -7.698 -1.950 1.00 0.00 H new ATOM 0 HA ASP A 18 0.809 -8.929 -4.217 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.528 -8.928 -2.799 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.046 -8.084 -4.245 1.00 0.00 H new ATOM 229 N MET A 19 -0.599 -5.977 -4.769 1.00 0.00 N ATOM 230 CA MET A 19 -0.730 -4.891 -5.726 1.00 0.00 C ATOM 231 C MET A 19 0.633 -4.273 -6.045 1.00 0.00 C ATOM 232 O MET A 19 0.896 -3.897 -7.186 1.00 0.00 O ATOM 233 CB MET A 19 -1.657 -3.817 -5.154 1.00 0.00 C ATOM 234 CG MET A 19 -3.125 -4.179 -5.387 1.00 0.00 C ATOM 235 SD MET A 19 -3.763 -3.274 -6.787 1.00 0.00 S ATOM 236 CE MET A 19 -3.838 -1.633 -6.088 1.00 0.00 C ATOM 0 H MET A 19 -1.016 -5.794 -3.856 1.00 0.00 H new ATOM 0 HA MET A 19 -1.150 -5.293 -6.648 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.472 -3.703 -4.086 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.437 -2.856 -5.620 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.220 -5.251 -5.562 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.711 -3.948 -4.497 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.626 -1.064 -6.580 1.00 0.00 H new ATOM 0 HE2 MET A 19 -4.052 -1.701 -5.021 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.882 -1.131 -6.235 1.00 0.00 H new ATOM 246 N PHE A 20 1.463 -4.188 -5.016 1.00 0.00 N ATOM 247 CA PHE A 20 2.792 -3.622 -5.172 1.00 0.00 C ATOM 248 C PHE A 20 3.856 -4.552 -4.586 1.00 0.00 C ATOM 249 O PHE A 20 4.369 -4.306 -3.496 1.00 0.00 O ATOM 250 CB PHE A 20 2.808 -2.299 -4.403 1.00 0.00 C ATOM 251 CG PHE A 20 1.714 -1.319 -4.828 1.00 0.00 C ATOM 252 CD1 PHE A 20 1.699 -0.822 -6.094 1.00 0.00 C ATOM 253 CD2 PHE A 20 0.755 -0.943 -3.940 1.00 0.00 C ATOM 254 CE1 PHE A 20 0.683 0.088 -6.488 1.00 0.00 C ATOM 255 CE2 PHE A 20 -0.261 -0.033 -4.334 1.00 0.00 C ATOM 256 CZ PHE A 20 -0.275 0.463 -5.600 1.00 0.00 C ATOM 0 H PHE A 20 1.241 -4.502 -4.071 1.00 0.00 H new ATOM 0 HA PHE A 20 3.014 -3.480 -6.230 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.701 -2.508 -3.339 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.780 -1.824 -4.538 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.460 -1.120 -6.800 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.766 -1.337 -2.934 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.671 0.482 -7.493 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.022 0.265 -3.629 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.048 1.155 -5.900 1.00 0.00 H new ATOM 266 N PRO A 21 4.166 -5.629 -5.357 1.00 0.00 N ATOM 267 CA PRO A 21 5.159 -6.597 -4.926 1.00 0.00 C ATOM 268 C PRO A 21 6.575 -6.036 -5.081 1.00 0.00 C ATOM 269 O PRO A 21 7.369 -6.078 -4.144 1.00 0.00 O ATOM 270 CB PRO A 21 4.910 -7.826 -5.785 1.00 0.00 C ATOM 271 CG PRO A 21 4.098 -7.344 -6.977 1.00 0.00 C ATOM 272 CD PRO A 21 3.579 -5.952 -6.654 1.00 0.00 C ATOM 0 HA PRO A 21 5.074 -6.844 -3.868 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.850 -8.274 -6.108 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.369 -8.590 -5.227 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.715 -7.323 -7.876 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.270 -8.024 -7.175 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.879 -5.231 -7.415 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.490 -5.936 -6.611 1.00 0.00 H new ATOM 280 N ASN A 22 6.846 -5.524 -6.273 1.00 0.00 N ATOM 281 CA ASN A 22 8.152 -4.956 -6.563 1.00 0.00 C ATOM 282 C ASN A 22 8.591 -4.075 -5.392 1.00 0.00 C ATOM 283 O ASN A 22 9.725 -4.176 -4.926 1.00 0.00 O ATOM 284 CB ASN A 22 8.106 -4.084 -7.819 1.00 0.00 C ATOM 285 CG ASN A 22 9.414 -4.185 -8.605 1.00 0.00 C ATOM 286 OD1 ASN A 22 9.968 -5.254 -8.804 1.00 0.00 O ATOM 287 ND2 ASN A 22 9.876 -3.016 -9.039 1.00 0.00 N ATOM 0 H ASN A 22 6.184 -5.491 -7.048 1.00 0.00 H new ATOM 0 HA ASN A 22 8.850 -5.778 -6.720 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.273 -4.394 -8.451 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.925 -3.046 -7.539 1.00 0.00 H new ATOM 0 HD21 ASN A 22 10.744 -2.977 -9.574 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.363 -2.158 -8.837 1.00 0.00 H new ATOM 294 N MET A 23 7.671 -3.230 -4.950 1.00 0.00 N ATOM 295 CA MET A 23 7.950 -2.332 -3.843 1.00 0.00 C ATOM 296 C MET A 23 8.531 -3.096 -2.651 1.00 0.00 C ATOM 297 O MET A 23 8.741 -4.305 -2.726 1.00 0.00 O ATOM 298 CB MET A 23 6.659 -1.629 -3.418 1.00 0.00 C ATOM 299 CG MET A 23 6.274 -0.538 -4.420 1.00 0.00 C ATOM 300 SD MET A 23 7.276 0.915 -4.156 1.00 0.00 S ATOM 301 CE MET A 23 6.556 1.517 -2.638 1.00 0.00 C ATOM 0 H MET A 23 6.732 -3.149 -5.339 1.00 0.00 H new ATOM 0 HA MET A 23 8.684 -1.596 -4.172 1.00 0.00 H new ATOM 0 HB2 MET A 23 5.852 -2.358 -3.340 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.788 -1.190 -2.429 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.410 -0.903 -5.438 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.219 -0.287 -4.309 1.00 0.00 H new ATOM 0 HE1 MET A 23 6.080 2.481 -2.818 1.00 0.00 H new ATOM 0 HE2 MET A 23 5.811 0.806 -2.281 1.00 0.00 H new ATOM 0 HE3 MET A 23 7.336 1.633 -1.886 1.00 0.00 H new ATOM 311 N ASP A 24 8.774 -2.357 -1.578 1.00 0.00 N ATOM 312 CA ASP A 24 9.326 -2.949 -0.371 1.00 0.00 C ATOM 313 C ASP A 24 8.221 -3.086 0.677 1.00 0.00 C ATOM 314 O ASP A 24 7.464 -2.145 0.913 1.00 0.00 O ATOM 315 CB ASP A 24 10.431 -2.070 0.218 1.00 0.00 C ATOM 316 CG ASP A 24 11.654 -1.878 -0.682 1.00 0.00 C ATOM 317 OD1 ASP A 24 11.492 -1.207 -1.724 1.00 0.00 O ATOM 318 OD2 ASP A 24 12.722 -2.407 -0.307 1.00 0.00 O ATOM 0 H ASP A 24 8.599 -1.354 -1.519 1.00 0.00 H new ATOM 0 HA ASP A 24 9.741 -3.922 -0.633 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.011 -1.091 0.449 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.758 -2.507 1.161 1.00 0.00 H new ATOM 323 N GLN A 25 8.162 -4.265 1.279 1.00 0.00 N ATOM 324 CA GLN A 25 7.162 -4.537 2.297 1.00 0.00 C ATOM 325 C GLN A 25 7.265 -3.513 3.429 1.00 0.00 C ATOM 326 O GLN A 25 6.327 -2.755 3.673 1.00 0.00 O ATOM 327 CB GLN A 25 7.299 -5.963 2.833 1.00 0.00 C ATOM 328 CG GLN A 25 5.942 -6.669 2.867 1.00 0.00 C ATOM 329 CD GLN A 25 5.598 -7.128 4.286 1.00 0.00 C ATOM 330 OE1 GLN A 25 6.369 -6.977 5.219 1.00 0.00 O ATOM 331 NE2 GLN A 25 4.401 -7.696 4.395 1.00 0.00 N ATOM 0 H GLN A 25 8.791 -5.043 1.081 1.00 0.00 H new ATOM 0 HA GLN A 25 6.175 -4.449 1.842 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.990 -6.526 2.206 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.726 -5.939 3.836 1.00 0.00 H new ATOM 0 HG2 GLN A 25 5.168 -5.994 2.501 1.00 0.00 H new ATOM 0 HG3 GLN A 25 5.958 -7.528 2.197 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.805 -7.791 3.573 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.079 -8.037 5.301 1.00 0.00 H new ATOM 340 N GLU A 26 8.413 -3.523 4.091 1.00 0.00 N ATOM 341 CA GLU A 26 8.650 -2.605 5.192 1.00 0.00 C ATOM 342 C GLU A 26 8.095 -1.219 4.856 1.00 0.00 C ATOM 343 O GLU A 26 7.618 -0.507 5.739 1.00 0.00 O ATOM 344 CB GLU A 26 10.140 -2.531 5.532 1.00 0.00 C ATOM 345 CG GLU A 26 10.983 -2.353 4.268 1.00 0.00 C ATOM 346 CD GLU A 26 12.247 -1.542 4.561 1.00 0.00 C ATOM 347 OE1 GLU A 26 13.126 -2.092 5.258 1.00 0.00 O ATOM 348 OE2 GLU A 26 12.305 -0.389 4.081 1.00 0.00 O ATOM 0 H GLU A 26 9.189 -4.152 3.886 1.00 0.00 H new ATOM 0 HA GLU A 26 8.128 -2.981 6.072 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.320 -1.700 6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.444 -3.440 6.051 1.00 0.00 H new ATOM 0 HG2 GLU A 26 11.258 -3.330 3.869 1.00 0.00 H new ATOM 0 HG3 GLU A 26 10.394 -1.850 3.501 1.00 0.00 H new ATOM 355 N VAL A 27 8.176 -0.878 3.578 1.00 0.00 N ATOM 356 CA VAL A 27 7.687 0.409 3.115 1.00 0.00 C ATOM 357 C VAL A 27 6.159 0.379 3.057 1.00 0.00 C ATOM 358 O VAL A 27 5.494 1.232 3.643 1.00 0.00 O ATOM 359 CB VAL A 27 8.330 0.761 1.772 1.00 0.00 C ATOM 360 CG1 VAL A 27 7.725 2.041 1.193 1.00 0.00 C ATOM 361 CG2 VAL A 27 9.849 0.884 1.907 1.00 0.00 C ATOM 0 H VAL A 27 8.573 -1.471 2.849 1.00 0.00 H new ATOM 0 HA VAL A 27 7.970 1.198 3.812 1.00 0.00 H new ATOM 0 HB VAL A 27 8.120 -0.052 1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.200 2.268 0.239 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.655 1.901 1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.889 2.867 1.886 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.281 1.135 0.938 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.088 1.668 2.625 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.261 -0.063 2.254 1.00 0.00 H new ATOM 371 N ILE A 28 5.645 -0.612 2.344 1.00 0.00 N ATOM 372 CA ILE A 28 4.207 -0.765 2.201 1.00 0.00 C ATOM 373 C ILE A 28 3.553 -0.708 3.583 1.00 0.00 C ATOM 374 O ILE A 28 2.422 -0.242 3.720 1.00 0.00 O ATOM 375 CB ILE A 28 3.878 -2.037 1.418 1.00 0.00 C ATOM 376 CG1 ILE A 28 4.317 -1.911 -0.043 1.00 0.00 C ATOM 377 CG2 ILE A 28 2.395 -2.390 1.543 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.732 -3.269 -0.610 1.00 0.00 C ATOM 0 H ILE A 28 6.199 -1.318 1.859 1.00 0.00 H new ATOM 0 HA ILE A 28 3.793 0.057 1.617 1.00 0.00 H new ATOM 0 HB ILE A 28 4.442 -2.862 1.853 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.501 -1.499 -0.637 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.150 -1.212 -0.117 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.188 -3.298 0.977 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.147 -2.552 2.592 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.792 -1.572 1.149 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.039 -3.151 -1.649 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.564 -3.667 -0.029 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.889 -3.958 -0.557 1.00 0.00 H new ATOM 390 N ARG A 29 4.292 -1.187 4.573 1.00 0.00 N ATOM 391 CA ARG A 29 3.798 -1.196 5.939 1.00 0.00 C ATOM 392 C ARG A 29 4.055 0.157 6.606 1.00 0.00 C ATOM 393 O ARG A 29 3.289 0.584 7.468 1.00 0.00 O ATOM 394 CB ARG A 29 4.471 -2.297 6.761 1.00 0.00 C ATOM 395 CG ARG A 29 4.570 -1.898 8.235 1.00 0.00 C ATOM 396 CD ARG A 29 4.844 -3.119 9.116 1.00 0.00 C ATOM 397 NE ARG A 29 3.575 -3.631 9.680 1.00 0.00 N ATOM 398 CZ ARG A 29 3.480 -4.731 10.439 1.00 0.00 C ATOM 399 NH1 ARG A 29 4.579 -5.441 10.730 1.00 0.00 N ATOM 400 NH2 ARG A 29 2.287 -5.121 10.908 1.00 0.00 N ATOM 0 H ARG A 29 5.229 -1.572 4.456 1.00 0.00 H new ATOM 0 HA ARG A 29 2.726 -1.389 5.902 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.904 -3.223 6.669 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.468 -2.493 6.366 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.367 -1.165 8.364 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.643 -1.419 8.549 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.332 -3.898 8.530 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.527 -2.851 9.922 1.00 0.00 H new ATOM 0 HE ARG A 29 2.719 -3.114 9.478 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.487 -5.144 10.374 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.507 -6.278 11.308 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.451 -4.580 10.687 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.215 -5.959 11.486 1.00 0.00 H new ATOM 414 N SER A 30 5.135 0.795 6.180 1.00 0.00 N ATOM 415 CA SER A 30 5.503 2.091 6.725 1.00 0.00 C ATOM 416 C SER A 30 4.529 3.162 6.229 1.00 0.00 C ATOM 417 O SER A 30 4.507 4.275 6.751 1.00 0.00 O ATOM 418 CB SER A 30 6.938 2.461 6.345 1.00 0.00 C ATOM 419 OG SER A 30 7.896 1.786 7.155 1.00 0.00 O ATOM 0 H SER A 30 5.767 0.439 5.463 1.00 0.00 H new ATOM 0 HA SER A 30 5.448 2.034 7.812 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.111 2.214 5.297 1.00 0.00 H new ATOM 0 HB3 SER A 30 7.073 3.538 6.445 1.00 0.00 H new ATOM 0 HG SER A 30 8.010 0.868 6.831 1.00 0.00 H new ATOM 425 N VAL A 31 3.749 2.788 5.226 1.00 0.00 N ATOM 426 CA VAL A 31 2.776 3.703 4.653 1.00 0.00 C ATOM 427 C VAL A 31 1.416 3.476 5.317 1.00 0.00 C ATOM 428 O VAL A 31 0.795 4.418 5.805 1.00 0.00 O ATOM 429 CB VAL A 31 2.733 3.537 3.133 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.606 4.372 2.522 1.00 0.00 C ATOM 431 CG2 VAL A 31 4.082 3.893 2.504 1.00 0.00 C ATOM 0 H VAL A 31 3.771 1.864 4.795 1.00 0.00 H new ATOM 0 HA VAL A 31 3.064 4.736 4.846 1.00 0.00 H new ATOM 0 HB VAL A 31 2.529 2.489 2.916 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.598 4.236 1.441 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.650 4.051 2.936 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.766 5.425 2.754 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.024 3.766 1.423 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.329 4.929 2.735 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.855 3.237 2.905 1.00 0.00 H new ATOM 441 N LEU A 32 0.995 2.220 5.315 1.00 0.00 N ATOM 442 CA LEU A 32 -0.280 1.857 5.911 1.00 0.00 C ATOM 443 C LEU A 32 -0.313 2.337 7.364 1.00 0.00 C ATOM 444 O LEU A 32 -1.342 2.815 7.840 1.00 0.00 O ATOM 445 CB LEU A 32 -0.537 0.357 5.754 1.00 0.00 C ATOM 446 CG LEU A 32 -1.692 -0.216 6.579 1.00 0.00 C ATOM 447 CD1 LEU A 32 -3.039 0.088 5.921 1.00 0.00 C ATOM 448 CD2 LEU A 32 -1.499 -1.713 6.826 1.00 0.00 C ATOM 0 H LEU A 32 1.514 1.441 4.910 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.099 2.354 5.391 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.731 0.150 4.702 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.374 -0.178 6.021 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.692 0.273 7.553 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.843 -0.330 6.527 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.169 1.167 5.840 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.066 -0.356 4.926 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.333 -2.095 7.414 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.458 -2.237 5.871 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.568 -1.875 7.369 1.00 0.00 H new ATOM 460 N GLU A 33 0.824 2.194 8.027 1.00 0.00 N ATOM 461 CA GLU A 33 0.938 2.608 9.416 1.00 0.00 C ATOM 462 C GLU A 33 0.947 4.134 9.516 1.00 0.00 C ATOM 463 O GLU A 33 0.369 4.702 10.441 1.00 0.00 O ATOM 464 CB GLU A 33 2.187 2.008 10.066 1.00 0.00 C ATOM 465 CG GLU A 33 1.835 0.768 10.890 1.00 0.00 C ATOM 466 CD GLU A 33 1.729 1.110 12.377 1.00 0.00 C ATOM 467 OE1 GLU A 33 1.089 2.140 12.679 1.00 0.00 O ATOM 468 OE2 GLU A 33 2.292 0.334 13.179 1.00 0.00 O ATOM 0 H GLU A 33 1.675 1.797 7.629 1.00 0.00 H new ATOM 0 HA GLU A 33 0.070 2.233 9.959 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.911 1.743 9.295 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.661 2.752 10.706 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.890 0.351 10.541 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.596 0.001 10.743 1.00 0.00 H new ATOM 475 N ALA A 34 1.609 4.755 8.550 1.00 0.00 N ATOM 476 CA ALA A 34 1.700 6.205 8.518 1.00 0.00 C ATOM 477 C ALA A 34 0.386 6.783 7.988 1.00 0.00 C ATOM 478 O ALA A 34 0.177 7.994 8.026 1.00 0.00 O ATOM 479 CB ALA A 34 2.904 6.622 7.672 1.00 0.00 C ATOM 0 H ALA A 34 2.087 4.280 7.784 1.00 0.00 H new ATOM 0 HA ALA A 34 1.853 6.602 9.521 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.973 7.710 7.648 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.815 6.211 8.107 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.784 6.243 6.657 1.00 0.00 H new ATOM 485 N GLN A 35 -0.464 5.889 7.506 1.00 0.00 N ATOM 486 CA GLN A 35 -1.752 6.295 6.968 1.00 0.00 C ATOM 487 C GLN A 35 -2.880 5.850 7.901 1.00 0.00 C ATOM 488 O GLN A 35 -3.916 5.370 7.442 1.00 0.00 O ATOM 489 CB GLN A 35 -1.956 5.741 5.557 1.00 0.00 C ATOM 490 CG GLN A 35 -0.965 6.367 4.574 1.00 0.00 C ATOM 491 CD GLN A 35 -1.329 7.823 4.279 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.474 8.166 4.033 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.294 8.658 4.319 1.00 0.00 N ATOM 0 H GLN A 35 -0.287 4.885 7.476 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.770 7.383 6.901 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.830 4.658 5.566 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.976 5.941 5.228 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.043 6.317 4.987 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.958 5.795 3.646 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.639 8.304 4.531 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.433 9.652 4.137 1.00 0.00 H new ATOM 502 N ARG A 36 -2.642 6.025 9.192 1.00 0.00 N ATOM 503 CA ARG A 36 -3.625 5.648 10.193 1.00 0.00 C ATOM 504 C ARG A 36 -4.252 4.297 9.838 1.00 0.00 C ATOM 505 O ARG A 36 -5.404 4.036 10.178 1.00 0.00 O ATOM 506 CB ARG A 36 -4.729 6.701 10.305 1.00 0.00 C ATOM 507 CG ARG A 36 -4.300 7.851 11.218 1.00 0.00 C ATOM 508 CD ARG A 36 -5.441 8.850 11.415 1.00 0.00 C ATOM 509 NE ARG A 36 -5.142 9.741 12.558 1.00 0.00 N ATOM 510 CZ ARG A 36 -5.974 10.690 13.010 1.00 0.00 C ATOM 511 NH1 ARG A 36 -7.162 10.876 12.418 1.00 0.00 N ATOM 512 NH2 ARG A 36 -5.619 11.452 14.053 1.00 0.00 N ATOM 0 H ARG A 36 -1.782 6.423 9.568 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.111 5.574 11.151 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.969 7.088 9.315 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.637 6.241 10.696 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.987 7.455 12.184 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.437 8.359 10.787 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.579 9.441 10.509 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.375 8.317 11.593 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.246 9.626 13.032 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.433 10.296 11.624 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.795 11.598 12.761 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.715 11.310 14.504 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.253 12.174 14.396 1.00 0.00 H new ATOM 526 N GLY A 37 -3.465 3.476 9.160 1.00 0.00 N ATOM 527 CA GLY A 37 -3.928 2.159 8.755 1.00 0.00 C ATOM 528 C GLY A 37 -5.043 2.266 7.713 1.00 0.00 C ATOM 529 O GLY A 37 -6.053 1.571 7.805 1.00 0.00 O ATOM 0 H GLY A 37 -2.509 3.697 8.880 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.096 1.587 8.345 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.291 1.613 9.626 1.00 0.00 H new ATOM 533 N ASN A 38 -4.821 3.144 6.745 1.00 0.00 N ATOM 534 CA ASN A 38 -5.795 3.351 5.686 1.00 0.00 C ATOM 535 C ASN A 38 -5.211 2.860 4.360 1.00 0.00 C ATOM 536 O ASN A 38 -4.570 3.624 3.639 1.00 0.00 O ATOM 537 CB ASN A 38 -6.134 4.835 5.533 1.00 0.00 C ATOM 538 CG ASN A 38 -7.620 5.028 5.224 1.00 0.00 C ATOM 539 OD1 ASN A 38 -8.012 4.472 4.082 1.00 0.00 O flip ATOM 540 ND2 ASN A 38 -8.362 5.642 5.974 1.00 0.00 N flip ATOM 0 H ASN A 38 -3.982 3.719 6.672 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.699 2.799 5.945 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -5.877 5.367 6.449 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -5.533 5.269 4.734 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -7.996 6.045 6.837 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -9.348 5.752 5.738 1.00 0.00 H new ATOM 547 N LYS A 39 -5.454 1.589 4.077 1.00 0.00 N ATOM 548 CA LYS A 39 -4.961 0.987 2.850 1.00 0.00 C ATOM 549 C LYS A 39 -5.164 1.964 1.691 1.00 0.00 C ATOM 550 O LYS A 39 -4.206 2.346 1.021 1.00 0.00 O ATOM 551 CB LYS A 39 -5.611 -0.379 2.624 1.00 0.00 C ATOM 552 CG LYS A 39 -4.984 -1.093 1.425 1.00 0.00 C ATOM 553 CD LYS A 39 -6.027 -1.921 0.673 1.00 0.00 C ATOM 554 CE LYS A 39 -5.357 -2.924 -0.269 1.00 0.00 C ATOM 555 NZ LYS A 39 -6.367 -3.820 -0.876 1.00 0.00 N ATOM 0 H LYS A 39 -5.986 0.959 4.677 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.890 0.796 2.923 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.497 -0.992 3.518 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.681 -0.254 2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.542 -0.359 0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.176 -1.741 1.765 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.658 -2.452 1.386 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.678 -1.260 0.102 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.817 -2.392 -1.052 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.623 -3.513 0.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.897 -4.483 -1.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.852 -4.354 -0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.062 -3.253 -1.403 1.00 0.00 H new ATOM 569 N ASP A 40 -6.418 2.340 1.489 1.00 0.00 N ATOM 570 CA ASP A 40 -6.760 3.265 0.422 1.00 0.00 C ATOM 571 C ASP A 40 -5.746 4.411 0.402 1.00 0.00 C ATOM 572 O ASP A 40 -5.030 4.595 -0.581 1.00 0.00 O ATOM 573 CB ASP A 40 -8.150 3.867 0.638 1.00 0.00 C ATOM 574 CG ASP A 40 -8.513 5.012 -0.309 1.00 0.00 C ATOM 575 OD1 ASP A 40 -8.214 6.169 0.059 1.00 0.00 O ATOM 576 OD2 ASP A 40 -9.083 4.705 -1.378 1.00 0.00 O ATOM 0 H ASP A 40 -7.210 2.021 2.047 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.749 2.714 -0.518 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.893 3.077 0.529 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.217 4.229 1.664 1.00 0.00 H new ATOM 581 N ALA A 41 -5.718 5.153 1.500 1.00 0.00 N ATOM 582 CA ALA A 41 -4.804 6.276 1.622 1.00 0.00 C ATOM 583 C ALA A 41 -3.390 5.818 1.259 1.00 0.00 C ATOM 584 O ALA A 41 -2.682 6.503 0.522 1.00 0.00 O ATOM 585 CB ALA A 41 -4.887 6.850 3.038 1.00 0.00 C ATOM 0 H ALA A 41 -6.314 4.998 2.313 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.079 7.073 0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.201 7.692 3.130 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -5.905 7.187 3.235 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.614 6.080 3.759 1.00 0.00 H new ATOM 591 N ALA A 42 -3.021 4.664 1.794 1.00 0.00 N ATOM 592 CA ALA A 42 -1.704 4.107 1.537 1.00 0.00 C ATOM 593 C ALA A 42 -1.526 3.905 0.030 1.00 0.00 C ATOM 594 O ALA A 42 -0.636 4.498 -0.578 1.00 0.00 O ATOM 595 CB ALA A 42 -1.537 2.805 2.323 1.00 0.00 C ATOM 0 H ALA A 42 -3.611 4.099 2.405 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.926 4.792 1.873 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.549 2.388 2.130 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.643 3.007 3.389 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.300 2.091 2.011 1.00 0.00 H new ATOM 601 N ILE A 43 -2.387 3.067 -0.528 1.00 0.00 N ATOM 602 CA ILE A 43 -2.336 2.780 -1.951 1.00 0.00 C ATOM 603 C ILE A 43 -2.046 4.072 -2.718 1.00 0.00 C ATOM 604 O ILE A 43 -1.144 4.114 -3.552 1.00 0.00 O ATOM 605 CB ILE A 43 -3.616 2.072 -2.401 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.646 0.626 -1.904 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.787 2.161 -3.919 1.00 0.00 C ATOM 608 CD1 ILE A 43 -5.007 -0.019 -2.176 1.00 0.00 C ATOM 0 H ILE A 43 -3.124 2.578 -0.020 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.522 2.089 -2.171 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.466 2.584 -1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.862 0.052 -2.398 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.435 0.601 -0.835 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.704 1.650 -4.212 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.843 3.208 -4.218 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.936 1.689 -4.409 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -5.002 -1.047 -1.813 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.786 0.544 -1.661 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -5.204 -0.014 -3.248 1.00 0.00 H new ATOM 620 N ASN A 44 -2.829 5.095 -2.407 1.00 0.00 N ATOM 621 CA ASN A 44 -2.668 6.385 -3.056 1.00 0.00 C ATOM 622 C ASN A 44 -1.258 6.914 -2.786 1.00 0.00 C ATOM 623 O ASN A 44 -0.589 7.403 -3.696 1.00 0.00 O ATOM 624 CB ASN A 44 -3.668 7.406 -2.511 1.00 0.00 C ATOM 625 CG ASN A 44 -3.642 8.694 -3.335 1.00 0.00 C ATOM 626 OD1 ASN A 44 -2.600 9.181 -3.741 1.00 0.00 O ATOM 627 ND2 ASN A 44 -4.844 9.217 -3.559 1.00 0.00 N ATOM 0 H ASN A 44 -3.577 5.056 -1.714 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.839 6.248 -4.124 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.672 6.981 -2.526 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.433 7.631 -1.471 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -4.933 10.077 -4.100 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.677 8.758 -3.190 1.00 0.00 H new ATOM 634 N SER A 45 -0.847 6.799 -1.532 1.00 0.00 N ATOM 635 CA SER A 45 0.471 7.260 -1.130 1.00 0.00 C ATOM 636 C SER A 45 1.550 6.487 -1.892 1.00 0.00 C ATOM 637 O SER A 45 2.464 7.085 -2.457 1.00 0.00 O ATOM 638 CB SER A 45 0.673 7.106 0.379 1.00 0.00 C ATOM 639 OG SER A 45 1.877 7.725 0.822 1.00 0.00 O ATOM 0 H SER A 45 -1.404 6.393 -0.780 1.00 0.00 H new ATOM 0 HA SER A 45 0.551 8.320 -1.373 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.175 7.545 0.905 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.694 6.047 0.636 1.00 0.00 H new ATOM 0 HG SER A 45 1.969 7.606 1.790 1.00 0.00 H new ATOM 645 N LEU A 46 1.408 5.170 -1.881 1.00 0.00 N ATOM 646 CA LEU A 46 2.359 4.309 -2.564 1.00 0.00 C ATOM 647 C LEU A 46 2.405 4.683 -4.047 1.00 0.00 C ATOM 648 O LEU A 46 3.477 4.940 -4.593 1.00 0.00 O ATOM 649 CB LEU A 46 2.027 2.837 -2.311 1.00 0.00 C ATOM 650 CG LEU A 46 2.220 2.343 -0.876 1.00 0.00 C ATOM 651 CD1 LEU A 46 1.126 1.347 -0.487 1.00 0.00 C ATOM 652 CD2 LEU A 46 3.622 1.761 -0.681 1.00 0.00 C ATOM 0 H LEU A 46 0.649 4.678 -1.410 1.00 0.00 H new ATOM 0 HA LEU A 46 3.363 4.458 -2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.989 2.665 -2.597 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.645 2.227 -2.970 1.00 0.00 H new ATOM 0 HG LEU A 46 2.130 3.197 -0.205 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.287 1.012 0.538 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.151 1.829 -0.562 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.159 0.489 -1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.733 1.417 0.347 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.766 0.922 -1.362 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.367 2.529 -0.889 1.00 0.00 H new ATOM 664 N LEU A 47 1.229 4.701 -4.657 1.00 0.00 N ATOM 665 CA LEU A 47 1.122 5.039 -6.066 1.00 0.00 C ATOM 666 C LEU A 47 2.033 6.229 -6.371 1.00 0.00 C ATOM 667 O LEU A 47 2.882 6.155 -7.258 1.00 0.00 O ATOM 668 CB LEU A 47 -0.340 5.269 -6.452 1.00 0.00 C ATOM 669 CG LEU A 47 -0.935 4.275 -7.451 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.325 4.721 -7.908 1.00 0.00 C ATOM 671 CD2 LEU A 47 0.012 4.052 -8.632 1.00 0.00 C ATOM 0 H LEU A 47 0.342 4.487 -4.201 1.00 0.00 H new ATOM 0 HA LEU A 47 1.464 4.209 -6.684 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.943 5.246 -5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.431 6.272 -6.869 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.055 3.316 -6.948 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.725 3.996 -8.618 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.988 4.787 -7.045 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.255 5.697 -8.387 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.435 3.341 -9.327 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.186 4.999 -9.143 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.960 3.656 -8.268 1.00 0.00 H new ATOM 683 N GLN A 48 1.827 7.300 -5.619 1.00 0.00 N ATOM 684 CA GLN A 48 2.619 8.505 -5.798 1.00 0.00 C ATOM 685 C GLN A 48 4.088 8.227 -5.474 1.00 0.00 C ATOM 686 O GLN A 48 4.963 8.432 -6.315 1.00 0.00 O ATOM 687 CB GLN A 48 2.076 9.650 -4.941 1.00 0.00 C ATOM 688 CG GLN A 48 1.684 10.847 -5.810 1.00 0.00 C ATOM 689 CD GLN A 48 2.751 11.942 -5.749 1.00 0.00 C ATOM 690 OE1 GLN A 48 3.905 11.703 -5.433 1.00 0.00 O ATOM 691 NE2 GLN A 48 2.302 13.153 -6.067 1.00 0.00 N ATOM 0 H GLN A 48 1.122 7.358 -4.884 1.00 0.00 H new ATOM 0 HA GLN A 48 2.549 8.811 -6.842 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.209 9.307 -4.376 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.830 9.955 -4.215 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.549 10.523 -6.842 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.727 11.247 -5.474 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.323 13.283 -6.322 1.00 0.00 H new ATOM 0 HE22 GLN A 48 2.937 13.951 -6.055 1.00 0.00 H new