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 :FLIP amide:sc= -0.627 F(o=-1.6!,f=-0.63) USER MOD Single : A 19 MET CE :methyl -145:sc= -0.236 (180deg=-1.02) USER MOD Single : A 22 ASN : amide:sc= -2.89 K(o=-2.9,f=-3.9!) USER MOD Single : A 23 MET CE :methyl -179:sc= 0 (180deg=-0.000232) USER MOD Single : A 25 GLN : amide:sc= -0.0976 X(o=-0.098,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -3.16! C(o=-3.2!,f=-7.6!) USER MOD Single : A 38 ASN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -155:sc= -1.46! (180deg=-2.74!) USER MOD Single : A 44 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.2 K(o=-0.2,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -3.389 -4.260 9.989 1.00 0.00 N ATOM 78 CA SER A 9 -3.634 -5.687 9.872 1.00 0.00 C ATOM 79 C SER A 9 -2.694 -6.296 8.831 1.00 0.00 C ATOM 80 O SER A 9 -2.218 -5.599 7.936 1.00 0.00 O ATOM 81 CB SER A 9 -5.092 -5.966 9.500 1.00 0.00 C ATOM 82 OG SER A 9 -5.511 -7.262 9.919 1.00 0.00 O ATOM 0 HA SER A 9 -3.440 -6.148 10.840 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.733 -5.212 9.957 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.214 -5.877 8.421 1.00 0.00 H new ATOM 0 HG SER A 9 -6.447 -7.401 9.665 1.00 0.00 H new ATOM 88 N GLU A 10 -2.454 -7.591 8.982 1.00 0.00 N ATOM 89 CA GLU A 10 -1.579 -8.302 8.065 1.00 0.00 C ATOM 90 C GLU A 10 -2.320 -8.624 6.766 1.00 0.00 C ATOM 91 O GLU A 10 -1.701 -8.772 5.714 1.00 0.00 O ATOM 92 CB GLU A 10 -1.026 -9.574 8.711 1.00 0.00 C ATOM 93 CG GLU A 10 0.317 -9.303 9.392 1.00 0.00 C ATOM 94 CD GLU A 10 1.027 -10.613 9.744 1.00 0.00 C ATOM 95 OE1 GLU A 10 0.682 -11.178 10.804 1.00 0.00 O ATOM 96 OE2 GLU A 10 1.897 -11.019 8.944 1.00 0.00 O ATOM 0 H GLU A 10 -2.850 -8.166 9.726 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.733 -7.657 7.827 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.739 -9.954 9.443 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.904 -10.348 7.953 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.949 -8.708 8.733 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.158 -8.716 10.297 1.00 0.00 H new ATOM 103 N GLU A 11 -3.636 -8.723 6.882 1.00 0.00 N ATOM 104 CA GLU A 11 -4.469 -9.024 5.730 1.00 0.00 C ATOM 105 C GLU A 11 -4.388 -7.891 4.705 1.00 0.00 C ATOM 106 O GLU A 11 -4.054 -8.122 3.544 1.00 0.00 O ATOM 107 CB GLU A 11 -5.917 -9.280 6.151 1.00 0.00 C ATOM 108 CG GLU A 11 -6.151 -10.765 6.436 1.00 0.00 C ATOM 109 CD GLU A 11 -7.229 -10.955 7.505 1.00 0.00 C ATOM 110 OE1 GLU A 11 -6.944 -10.597 8.668 1.00 0.00 O ATOM 111 OE2 GLU A 11 -8.314 -11.454 7.135 1.00 0.00 O ATOM 0 H GLU A 11 -4.146 -8.600 7.757 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.094 -9.936 5.265 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.150 -8.694 7.040 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.593 -8.946 5.364 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.450 -11.272 5.519 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.221 -11.227 6.767 1.00 0.00 H new ATOM 118 N ASP A 12 -4.699 -6.691 5.172 1.00 0.00 N ATOM 119 CA ASP A 12 -4.666 -5.521 4.310 1.00 0.00 C ATOM 120 C ASP A 12 -3.285 -5.410 3.661 1.00 0.00 C ATOM 121 O ASP A 12 -3.177 -5.225 2.450 1.00 0.00 O ATOM 122 CB ASP A 12 -4.917 -4.241 5.110 1.00 0.00 C ATOM 123 CG ASP A 12 -3.678 -3.645 5.781 1.00 0.00 C ATOM 124 OD1 ASP A 12 -2.887 -3.010 5.051 1.00 0.00 O ATOM 125 OD2 ASP A 12 -3.550 -3.837 7.010 1.00 0.00 O ATOM 0 H ASP A 12 -4.975 -6.503 6.136 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.446 -5.634 3.557 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.347 -3.493 4.444 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.662 -4.450 5.877 1.00 0.00 H new ATOM 130 N LEU A 13 -2.263 -5.529 4.496 1.00 0.00 N ATOM 131 CA LEU A 13 -0.893 -5.444 4.019 1.00 0.00 C ATOM 132 C LEU A 13 -0.758 -6.250 2.725 1.00 0.00 C ATOM 133 O LEU A 13 -0.599 -5.679 1.648 1.00 0.00 O ATOM 134 CB LEU A 13 0.084 -5.872 5.115 1.00 0.00 C ATOM 135 CG LEU A 13 1.203 -4.881 5.441 1.00 0.00 C ATOM 136 CD1 LEU A 13 1.563 -4.929 6.928 1.00 0.00 C ATOM 137 CD2 LEU A 13 2.423 -5.119 4.549 1.00 0.00 C ATOM 0 H LEU A 13 -2.356 -5.684 5.500 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.636 -4.412 3.781 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.483 -6.061 6.026 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.538 -6.818 4.820 1.00 0.00 H new ATOM 0 HG LEU A 13 0.840 -3.875 5.230 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.361 -4.215 7.132 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.686 -4.674 7.523 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.899 -5.933 7.189 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.204 -4.401 4.801 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.796 -6.131 4.705 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.139 -4.994 3.504 1.00 0.00 H new ATOM 149 N LYS A 14 -0.825 -7.565 2.875 1.00 0.00 N ATOM 150 CA LYS A 14 -0.712 -8.455 1.732 1.00 0.00 C ATOM 151 C LYS A 14 -1.466 -7.852 0.545 1.00 0.00 C ATOM 152 O LYS A 14 -0.951 -7.823 -0.572 1.00 0.00 O ATOM 153 CB LYS A 14 -1.176 -9.865 2.104 1.00 0.00 C ATOM 154 CG LYS A 14 0.019 -10.789 2.346 1.00 0.00 C ATOM 155 CD LYS A 14 -0.399 -12.259 2.261 1.00 0.00 C ATOM 156 CE LYS A 14 -0.697 -12.825 3.650 1.00 0.00 C ATOM 157 NZ LYS A 14 -0.497 -14.291 3.667 1.00 0.00 N ATOM 0 H LYS A 14 -0.956 -8.035 3.771 1.00 0.00 H new ATOM 0 HA LYS A 14 0.330 -8.557 1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.795 -9.823 3.000 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.797 -10.270 1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.796 -10.585 1.609 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.448 -10.585 3.327 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.282 -12.354 1.629 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.394 -12.840 1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.047 -12.355 4.388 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.723 -12.589 3.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.704 -14.659 4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.135 -14.736 2.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.489 -14.510 3.418 1.00 0.00 H new ATOM 171 N ALA A 15 -2.674 -7.386 0.827 1.00 0.00 N ATOM 172 CA ALA A 15 -3.503 -6.785 -0.203 1.00 0.00 C ATOM 173 C ALA A 15 -2.679 -5.758 -0.982 1.00 0.00 C ATOM 174 O ALA A 15 -2.649 -5.784 -2.211 1.00 0.00 O ATOM 175 CB ALA A 15 -4.748 -6.168 0.438 1.00 0.00 C ATOM 0 H ALA A 15 -3.098 -7.413 1.754 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.842 -7.541 -0.911 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.370 -5.717 -0.335 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.315 -6.944 0.953 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.447 -5.403 1.154 1.00 0.00 H new ATOM 181 N ILE A 16 -2.029 -4.878 -0.234 1.00 0.00 N ATOM 182 CA ILE A 16 -1.206 -3.844 -0.838 1.00 0.00 C ATOM 183 C ILE A 16 -0.058 -4.499 -1.610 1.00 0.00 C ATOM 184 O ILE A 16 0.146 -4.211 -2.788 1.00 0.00 O ATOM 185 CB ILE A 16 -0.744 -2.841 0.220 1.00 0.00 C ATOM 186 CG1 ILE A 16 -1.935 -2.263 0.986 1.00 0.00 C ATOM 187 CG2 ILE A 16 0.122 -1.745 -0.406 1.00 0.00 C ATOM 188 CD1 ILE A 16 -1.468 -1.445 2.192 1.00 0.00 C ATOM 0 H ILE A 16 -2.056 -4.860 0.785 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.786 -3.267 -1.558 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.123 -3.369 0.943 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.527 -1.633 0.322 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.584 -3.072 1.321 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.438 -1.045 0.367 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.000 -2.195 -0.868 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.455 -1.214 -1.163 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.335 -1.046 2.719 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.897 -2.084 2.866 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.839 -0.622 1.852 1.00 0.00 H new ATOM 200 N GLN A 17 0.662 -5.366 -0.913 1.00 0.00 N ATOM 201 CA GLN A 17 1.784 -6.063 -1.518 1.00 0.00 C ATOM 202 C GLN A 17 1.420 -6.533 -2.927 1.00 0.00 C ATOM 203 O GLN A 17 2.122 -6.226 -3.889 1.00 0.00 O ATOM 204 CB GLN A 17 2.233 -7.238 -0.646 1.00 0.00 C ATOM 205 CG GLN A 17 3.680 -7.055 -0.184 1.00 0.00 C ATOM 206 CD GLN A 17 4.637 -7.897 -1.030 1.00 0.00 C ATOM 207 OE1 GLN A 17 5.449 -7.181 -1.802 1.00 0.00 O flip ATOM 208 NE2 GLN A 17 4.637 -9.116 -0.985 1.00 0.00 N flip ATOM 0 H GLN A 17 0.490 -5.601 0.064 1.00 0.00 H new ATOM 0 HA GLN A 17 2.621 -5.368 -1.594 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.578 -7.323 0.221 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.141 -8.168 -1.207 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.957 -6.003 -0.253 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.769 -7.340 0.864 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.986 -9.604 -0.369 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.288 -9.648 -1.563 1.00 0.00 H new ATOM 217 N ASP A 18 0.322 -7.271 -3.005 1.00 0.00 N ATOM 218 CA ASP A 18 -0.144 -7.787 -4.281 1.00 0.00 C ATOM 219 C ASP A 18 -0.170 -6.652 -5.306 1.00 0.00 C ATOM 220 O ASP A 18 0.264 -6.828 -6.443 1.00 0.00 O ATOM 221 CB ASP A 18 -1.562 -8.350 -4.162 1.00 0.00 C ATOM 222 CG ASP A 18 -1.872 -9.522 -5.095 1.00 0.00 C ATOM 223 OD1 ASP A 18 -0.909 -10.027 -5.712 1.00 0.00 O ATOM 224 OD2 ASP A 18 -3.065 -9.888 -5.170 1.00 0.00 O ATOM 0 H ASP A 18 -0.258 -7.524 -2.205 1.00 0.00 H new ATOM 0 HA ASP A 18 0.534 -8.581 -4.592 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.724 -8.671 -3.133 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.273 -7.548 -4.361 1.00 0.00 H new ATOM 229 N MET A 19 -0.684 -5.513 -4.867 1.00 0.00 N ATOM 230 CA MET A 19 -0.772 -4.349 -5.733 1.00 0.00 C ATOM 231 C MET A 19 0.616 -3.773 -6.021 1.00 0.00 C ATOM 232 O MET A 19 0.902 -3.367 -7.146 1.00 0.00 O ATOM 233 CB MET A 19 -1.640 -3.280 -5.065 1.00 0.00 C ATOM 234 CG MET A 19 -3.127 -3.577 -5.267 1.00 0.00 C ATOM 235 SD MET A 19 -3.776 -2.570 -6.591 1.00 0.00 S ATOM 236 CE MET A 19 -3.641 -0.953 -5.845 1.00 0.00 C ATOM 0 H MET A 19 -1.044 -5.371 -3.923 1.00 0.00 H new ATOM 0 HA MET A 19 -1.220 -4.656 -6.678 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.415 -3.238 -3.999 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.401 -2.301 -5.480 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.267 -4.633 -5.500 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.675 -3.378 -4.346 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.478 -0.333 -6.166 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.657 -1.051 -4.759 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.705 -0.487 -6.153 1.00 0.00 H new ATOM 246 N PHE A 20 1.441 -3.756 -4.984 1.00 0.00 N ATOM 247 CA PHE A 20 2.792 -3.237 -5.112 1.00 0.00 C ATOM 248 C PHE A 20 3.817 -4.238 -4.574 1.00 0.00 C ATOM 249 O PHE A 20 4.332 -4.071 -3.470 1.00 0.00 O ATOM 250 CB PHE A 20 2.860 -1.957 -4.277 1.00 0.00 C ATOM 251 CG PHE A 20 1.767 -0.939 -4.609 1.00 0.00 C ATOM 252 CD1 PHE A 20 1.776 -0.299 -5.809 1.00 0.00 C ATOM 253 CD2 PHE A 20 0.787 -0.674 -3.704 1.00 0.00 C ATOM 254 CE1 PHE A 20 0.762 0.646 -6.117 1.00 0.00 C ATOM 255 CE2 PHE A 20 -0.227 0.271 -4.012 1.00 0.00 C ATOM 256 CZ PHE A 20 -0.219 0.911 -5.212 1.00 0.00 C ATOM 0 H PHE A 20 1.200 -4.093 -4.052 1.00 0.00 H new ATOM 0 HA PHE A 20 3.022 -3.051 -6.161 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.789 -2.220 -3.222 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.834 -1.490 -4.425 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.554 -0.510 -6.528 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.780 -1.182 -2.751 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.769 1.155 -7.070 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.005 0.482 -3.293 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.991 1.629 -5.447 1.00 0.00 H new ATOM 266 N PRO A 21 4.089 -5.282 -5.401 1.00 0.00 N ATOM 267 CA PRO A 21 5.043 -6.310 -5.020 1.00 0.00 C ATOM 268 C PRO A 21 6.479 -5.796 -5.140 1.00 0.00 C ATOM 269 O PRO A 21 7.316 -6.077 -4.283 1.00 0.00 O ATOM 270 CB PRO A 21 4.752 -7.480 -5.946 1.00 0.00 C ATOM 271 CG PRO A 21 3.966 -6.903 -7.112 1.00 0.00 C ATOM 272 CD PRO A 21 3.498 -5.512 -6.716 1.00 0.00 C ATOM 0 HA PRO A 21 4.943 -6.611 -3.977 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.676 -7.945 -6.290 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.179 -8.252 -5.432 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.588 -6.856 -8.006 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.114 -7.539 -7.350 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.829 -4.763 -7.435 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.410 -5.457 -6.676 1.00 0.00 H new ATOM 280 N ASN A 22 6.721 -5.052 -6.210 1.00 0.00 N ATOM 281 CA ASN A 22 8.041 -4.497 -6.453 1.00 0.00 C ATOM 282 C ASN A 22 8.491 -3.706 -5.222 1.00 0.00 C ATOM 283 O ASN A 22 9.640 -3.814 -4.797 1.00 0.00 O ATOM 284 CB ASN A 22 8.026 -3.543 -7.648 1.00 0.00 C ATOM 285 CG ASN A 22 6.860 -2.557 -7.548 1.00 0.00 C ATOM 286 OD1 ASN A 22 6.974 -1.475 -6.996 1.00 0.00 O ATOM 287 ND2 ASN A 22 5.736 -2.989 -8.111 1.00 0.00 N ATOM 0 H ASN A 22 6.024 -4.821 -6.918 1.00 0.00 H new ATOM 0 HA ASN A 22 8.721 -5.323 -6.660 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.967 -2.995 -7.692 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.946 -4.114 -8.573 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.901 -2.403 -8.097 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.709 -3.906 -8.557 1.00 0.00 H new ATOM 294 N MET A 23 7.562 -2.929 -4.686 1.00 0.00 N ATOM 295 CA MET A 23 7.849 -2.120 -3.513 1.00 0.00 C ATOM 296 C MET A 23 8.382 -2.984 -2.368 1.00 0.00 C ATOM 297 O MET A 23 8.356 -4.212 -2.448 1.00 0.00 O ATOM 298 CB MET A 23 6.574 -1.406 -3.061 1.00 0.00 C ATOM 299 CG MET A 23 6.170 -0.321 -4.062 1.00 0.00 C ATOM 300 SD MET A 23 7.267 1.080 -3.919 1.00 0.00 S ATOM 301 CE MET A 23 6.487 1.948 -2.569 1.00 0.00 C ATOM 0 H MET A 23 6.610 -2.842 -5.042 1.00 0.00 H new ATOM 0 HA MET A 23 8.612 -1.388 -3.778 1.00 0.00 H new ATOM 0 HB2 MET A 23 5.765 -2.129 -2.957 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.731 -0.960 -2.079 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.205 -0.719 -5.076 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.142 -0.009 -3.878 1.00 0.00 H new ATOM 0 HE1 MET A 23 7.038 2.865 -2.359 1.00 0.00 H new ATOM 0 HE2 MET A 23 5.461 2.196 -2.840 1.00 0.00 H new ATOM 0 HE3 MET A 23 6.485 1.315 -1.682 1.00 0.00 H new ATOM 311 N ASP A 24 8.854 -2.309 -1.330 1.00 0.00 N ATOM 312 CA ASP A 24 9.393 -3.000 -0.171 1.00 0.00 C ATOM 313 C ASP A 24 8.303 -3.124 0.896 1.00 0.00 C ATOM 314 O ASP A 24 7.539 -2.187 1.120 1.00 0.00 O ATOM 315 CB ASP A 24 10.563 -2.225 0.437 1.00 0.00 C ATOM 316 CG ASP A 24 11.893 -2.981 0.469 1.00 0.00 C ATOM 317 OD1 ASP A 24 12.147 -3.724 -0.503 1.00 0.00 O ATOM 318 OD2 ASP A 24 12.626 -2.798 1.465 1.00 0.00 O ATOM 0 H ASP A 24 8.874 -1.291 -1.268 1.00 0.00 H new ATOM 0 HA ASP A 24 9.740 -3.981 -0.495 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.700 -1.302 -0.127 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.300 -1.940 1.456 1.00 0.00 H new ATOM 323 N GLN A 25 8.266 -4.289 1.525 1.00 0.00 N ATOM 324 CA GLN A 25 7.283 -4.548 2.563 1.00 0.00 C ATOM 325 C GLN A 25 7.399 -3.505 3.677 1.00 0.00 C ATOM 326 O GLN A 25 6.436 -2.800 3.974 1.00 0.00 O ATOM 327 CB GLN A 25 7.434 -5.965 3.121 1.00 0.00 C ATOM 328 CG GLN A 25 6.775 -6.991 2.197 1.00 0.00 C ATOM 329 CD GLN A 25 5.939 -7.992 2.997 1.00 0.00 C ATOM 330 OE1 GLN A 25 6.375 -9.085 3.322 1.00 0.00 O ATOM 331 NE2 GLN A 25 4.718 -7.560 3.296 1.00 0.00 N ATOM 0 H GLN A 25 8.901 -5.064 1.336 1.00 0.00 H new ATOM 0 HA GLN A 25 6.289 -4.471 2.122 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.491 -6.203 3.239 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.983 -6.020 4.112 1.00 0.00 H new ATOM 0 HG2 GLN A 25 6.141 -6.479 1.473 1.00 0.00 H new ATOM 0 HG3 GLN A 25 7.541 -7.521 1.632 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.416 -6.634 2.993 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.083 -8.155 3.828 1.00 0.00 H new ATOM 340 N GLU A 26 8.586 -3.440 4.261 1.00 0.00 N ATOM 341 CA GLU A 26 8.840 -2.495 5.335 1.00 0.00 C ATOM 342 C GLU A 26 8.266 -1.122 4.981 1.00 0.00 C ATOM 343 O GLU A 26 7.766 -0.411 5.851 1.00 0.00 O ATOM 344 CB GLU A 26 10.337 -2.402 5.640 1.00 0.00 C ATOM 345 CG GLU A 26 11.110 -1.867 4.434 1.00 0.00 C ATOM 346 CD GLU A 26 12.536 -2.420 4.407 1.00 0.00 C ATOM 347 OE1 GLU A 26 12.665 -3.661 4.489 1.00 0.00 O ATOM 348 OE2 GLU A 26 13.466 -1.590 4.305 1.00 0.00 O ATOM 0 H GLU A 26 9.382 -4.026 4.011 1.00 0.00 H new ATOM 0 HA GLU A 26 8.341 -2.854 6.235 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.497 -1.749 6.498 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.718 -3.386 5.913 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.592 -2.142 3.515 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.139 -0.778 4.470 1.00 0.00 H new ATOM 355 N VAL A 27 8.358 -0.790 3.701 1.00 0.00 N ATOM 356 CA VAL A 27 7.853 0.486 3.221 1.00 0.00 C ATOM 357 C VAL A 27 6.324 0.474 3.264 1.00 0.00 C ATOM 358 O VAL A 27 5.711 1.322 3.911 1.00 0.00 O ATOM 359 CB VAL A 27 8.410 0.777 1.826 1.00 0.00 C ATOM 360 CG1 VAL A 27 7.830 2.076 1.265 1.00 0.00 C ATOM 361 CG2 VAL A 27 9.939 0.821 1.844 1.00 0.00 C ATOM 0 H VAL A 27 8.774 -1.382 2.982 1.00 0.00 H new ATOM 0 HA VAL A 27 8.189 1.297 3.867 1.00 0.00 H new ATOM 0 HB VAL A 27 8.107 -0.037 1.167 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.242 2.260 0.273 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.745 1.991 1.198 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.089 2.905 1.924 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.309 1.029 0.840 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.272 1.605 2.524 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.327 -0.140 2.181 1.00 0.00 H new ATOM 371 N ILE A 28 5.752 -0.497 2.568 1.00 0.00 N ATOM 372 CA ILE A 28 4.306 -0.631 2.518 1.00 0.00 C ATOM 373 C ILE A 28 3.727 -0.380 3.912 1.00 0.00 C ATOM 374 O ILE A 28 2.815 0.429 4.073 1.00 0.00 O ATOM 375 CB ILE A 28 3.913 -1.985 1.924 1.00 0.00 C ATOM 376 CG1 ILE A 28 4.084 -1.986 0.403 1.00 0.00 C ATOM 377 CG2 ILE A 28 2.494 -2.376 2.341 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.362 -3.398 -0.116 1.00 0.00 C ATOM 0 H ILE A 28 6.264 -1.199 2.034 1.00 0.00 H new ATOM 0 HA ILE A 28 3.877 0.119 1.854 1.00 0.00 H new ATOM 0 HB ILE A 28 4.586 -2.743 2.325 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.183 -1.592 -0.068 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.904 -1.324 0.125 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.240 -3.342 1.905 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.439 -2.442 3.428 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.790 -1.622 1.988 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.479 -3.371 -1.199 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.276 -3.779 0.339 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.529 -4.051 0.142 1.00 0.00 H new ATOM 390 N ARG A 29 4.281 -1.089 4.885 1.00 0.00 N ATOM 391 CA ARG A 29 3.831 -0.954 6.260 1.00 0.00 C ATOM 392 C ARG A 29 4.079 0.470 6.761 1.00 0.00 C ATOM 393 O ARG A 29 3.234 1.048 7.442 1.00 0.00 O ATOM 394 CB ARG A 29 4.554 -1.943 7.176 1.00 0.00 C ATOM 395 CG ARG A 29 4.618 -3.333 6.540 1.00 0.00 C ATOM 396 CD ARG A 29 4.745 -4.420 7.610 1.00 0.00 C ATOM 397 NE ARG A 29 5.014 -5.728 6.973 1.00 0.00 N ATOM 398 CZ ARG A 29 5.414 -6.820 7.640 1.00 0.00 C ATOM 399 NH1 ARG A 29 5.592 -6.767 8.967 1.00 0.00 N ATOM 400 NH2 ARG A 29 5.635 -7.965 6.979 1.00 0.00 N ATOM 0 H ARG A 29 5.038 -1.759 4.748 1.00 0.00 H new ATOM 0 HA ARG A 29 2.763 -1.170 6.283 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.563 -1.585 7.379 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.038 -2.001 8.134 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.721 -3.506 5.945 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.468 -3.387 5.859 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.551 -4.170 8.300 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.828 -4.474 8.196 1.00 0.00 H new ATOM 0 HE ARG A 29 4.887 -5.804 5.964 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.423 -5.896 9.470 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.896 -7.598 9.474 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.499 -8.005 5.969 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.939 -8.796 7.486 1.00 0.00 H new ATOM 414 N SER A 30 5.243 0.995 6.405 1.00 0.00 N ATOM 415 CA SER A 30 5.612 2.340 6.811 1.00 0.00 C ATOM 416 C SER A 30 4.616 3.351 6.239 1.00 0.00 C ATOM 417 O SER A 30 4.566 4.498 6.683 1.00 0.00 O ATOM 418 CB SER A 30 7.034 2.681 6.358 1.00 0.00 C ATOM 419 OG SER A 30 7.670 3.600 7.242 1.00 0.00 O ATOM 0 H SER A 30 5.942 0.513 5.840 1.00 0.00 H new ATOM 0 HA SER A 30 5.585 2.389 7.900 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.625 1.767 6.299 1.00 0.00 H new ATOM 0 HB3 SER A 30 7.003 3.106 5.355 1.00 0.00 H new ATOM 0 HG SER A 30 8.575 3.791 6.919 1.00 0.00 H new ATOM 425 N VAL A 31 3.848 2.890 5.263 1.00 0.00 N ATOM 426 CA VAL A 31 2.857 3.740 4.626 1.00 0.00 C ATOM 427 C VAL A 31 1.518 3.585 5.351 1.00 0.00 C ATOM 428 O VAL A 31 0.945 4.567 5.820 1.00 0.00 O ATOM 429 CB VAL A 31 2.770 3.415 3.134 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.623 4.181 2.472 1.00 0.00 C ATOM 431 CG2 VAL A 31 4.098 3.703 2.432 1.00 0.00 C ATOM 0 H VAL A 31 3.892 1.939 4.898 1.00 0.00 H new ATOM 0 HA VAL A 31 3.148 4.788 4.700 1.00 0.00 H new ATOM 0 HB VAL A 31 2.563 2.349 3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.583 3.932 1.412 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.681 3.905 2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.787 5.252 2.587 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.009 3.463 1.372 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.348 4.758 2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.884 3.093 2.877 1.00 0.00 H new ATOM 441 N LEU A 32 1.058 2.344 5.419 1.00 0.00 N ATOM 442 CA LEU A 32 -0.202 2.048 6.078 1.00 0.00 C ATOM 443 C LEU A 32 -0.170 2.602 7.504 1.00 0.00 C ATOM 444 O LEU A 32 -1.178 3.099 8.004 1.00 0.00 O ATOM 445 CB LEU A 32 -0.505 0.550 6.007 1.00 0.00 C ATOM 446 CG LEU A 32 -1.691 0.066 6.843 1.00 0.00 C ATOM 447 CD1 LEU A 32 -3.003 0.668 6.335 1.00 0.00 C ATOM 448 CD2 LEU A 32 -1.742 -1.463 6.887 1.00 0.00 C ATOM 0 H LEU A 32 1.536 1.532 5.028 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.026 2.541 5.563 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.688 0.285 4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.384 0.004 6.323 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.552 0.414 7.866 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.830 0.307 6.947 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.953 1.755 6.397 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.162 0.371 5.298 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.594 -1.781 7.488 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.846 -1.853 5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.823 -1.845 7.330 1.00 0.00 H new ATOM 460 N GLU A 33 1.000 2.498 8.119 1.00 0.00 N ATOM 461 CA GLU A 33 1.177 2.982 9.477 1.00 0.00 C ATOM 462 C GLU A 33 1.126 4.511 9.506 1.00 0.00 C ATOM 463 O GLU A 33 0.488 5.098 10.379 1.00 0.00 O ATOM 464 CB GLU A 33 2.486 2.466 10.077 1.00 0.00 C ATOM 465 CG GLU A 33 2.248 1.204 10.909 1.00 0.00 C ATOM 466 CD GLU A 33 2.120 1.544 12.395 1.00 0.00 C ATOM 467 OE1 GLU A 33 3.112 2.070 12.945 1.00 0.00 O ATOM 468 OE2 GLU A 33 1.033 1.270 12.949 1.00 0.00 O ATOM 0 H GLU A 33 1.834 2.086 7.701 1.00 0.00 H new ATOM 0 HA GLU A 33 0.360 2.599 10.088 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.196 2.251 9.279 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.933 3.239 10.702 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.342 0.704 10.567 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.072 0.506 10.762 1.00 0.00 H new ATOM 475 N ALA A 34 1.806 5.113 8.541 1.00 0.00 N ATOM 476 CA ALA A 34 1.846 6.562 8.446 1.00 0.00 C ATOM 477 C ALA A 34 0.519 7.068 7.876 1.00 0.00 C ATOM 478 O ALA A 34 0.269 8.272 7.852 1.00 0.00 O ATOM 479 CB ALA A 34 3.045 6.985 7.595 1.00 0.00 C ATOM 0 H ALA A 34 2.334 4.623 7.818 1.00 0.00 H new ATOM 0 HA ALA A 34 1.973 7.008 9.432 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.075 8.072 7.524 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.964 6.626 8.058 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.951 6.558 6.596 1.00 0.00 H new ATOM 485 N GLN A 35 -0.296 6.123 7.431 1.00 0.00 N ATOM 486 CA GLN A 35 -1.591 6.458 6.863 1.00 0.00 C ATOM 487 C GLN A 35 -2.713 6.039 7.815 1.00 0.00 C ATOM 488 O GLN A 35 -3.720 5.478 7.385 1.00 0.00 O ATOM 489 CB GLN A 35 -1.770 5.813 5.487 1.00 0.00 C ATOM 490 CG GLN A 35 -0.800 6.416 4.469 1.00 0.00 C ATOM 491 CD GLN A 35 -1.196 7.852 4.119 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.362 8.190 3.996 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.163 8.676 3.967 1.00 0.00 N ATOM 0 H GLN A 35 -0.085 5.125 7.452 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.639 7.539 6.730 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.604 4.738 5.561 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.795 5.954 5.146 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.212 6.402 4.873 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.791 5.807 3.565 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.789 8.328 4.084 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.322 9.656 3.733 1.00 0.00 H new ATOM 502 N ARG A 36 -2.502 6.327 9.091 1.00 0.00 N ATOM 503 CA ARG A 36 -3.482 5.986 10.108 1.00 0.00 C ATOM 504 C ARG A 36 -4.106 4.622 9.808 1.00 0.00 C ATOM 505 O ARG A 36 -5.263 4.376 10.144 1.00 0.00 O ATOM 506 CB ARG A 36 -4.589 7.040 10.180 1.00 0.00 C ATOM 507 CG ARG A 36 -4.028 8.396 10.612 1.00 0.00 C ATOM 508 CD ARG A 36 -4.899 9.027 11.701 1.00 0.00 C ATOM 509 NE ARG A 36 -5.203 10.433 11.353 1.00 0.00 N ATOM 510 CZ ARG A 36 -5.816 11.295 12.177 1.00 0.00 C ATOM 511 NH1 ARG A 36 -6.193 10.900 13.400 1.00 0.00 N ATOM 512 NH2 ARG A 36 -6.051 12.552 11.777 1.00 0.00 N ATOM 0 H ARG A 36 -1.666 6.793 9.444 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.966 5.950 11.067 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.070 7.135 9.206 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.356 6.719 10.884 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.010 8.272 10.982 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.975 9.063 9.751 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.825 8.462 11.811 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.384 8.984 12.661 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.929 10.767 10.429 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.014 9.943 13.705 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.659 11.556 14.027 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.764 12.853 10.846 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.517 13.208 12.404 1.00 0.00 H new ATOM 526 N GLY A 37 -3.310 3.769 9.179 1.00 0.00 N ATOM 527 CA GLY A 37 -3.770 2.435 8.830 1.00 0.00 C ATOM 528 C GLY A 37 -4.917 2.497 7.820 1.00 0.00 C ATOM 529 O GLY A 37 -5.952 1.861 8.012 1.00 0.00 O ATOM 0 H GLY A 37 -2.350 3.976 8.902 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.944 1.859 8.413 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.100 1.914 9.729 1.00 0.00 H new ATOM 533 N ASN A 38 -4.695 3.269 6.767 1.00 0.00 N ATOM 534 CA ASN A 38 -5.698 3.422 5.727 1.00 0.00 C ATOM 535 C ASN A 38 -5.150 2.868 4.410 1.00 0.00 C ATOM 536 O ASN A 38 -4.485 3.581 3.661 1.00 0.00 O ATOM 537 CB ASN A 38 -6.046 4.896 5.510 1.00 0.00 C ATOM 538 CG ASN A 38 -7.562 5.098 5.446 1.00 0.00 C ATOM 539 OD1 ASN A 38 -8.196 5.533 6.393 1.00 0.00 O ATOM 540 ND2 ASN A 38 -8.104 4.759 4.280 1.00 0.00 N ATOM 0 H ASN A 38 -3.835 3.795 6.611 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.592 2.882 6.039 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -5.630 5.495 6.320 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -5.589 5.249 4.585 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -9.109 4.857 4.137 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.515 4.401 3.528 1.00 0.00 H new ATOM 547 N LYS A 39 -5.449 1.600 4.169 1.00 0.00 N ATOM 548 CA LYS A 39 -4.995 0.942 2.956 1.00 0.00 C ATOM 549 C LYS A 39 -5.158 1.896 1.771 1.00 0.00 C ATOM 550 O LYS A 39 -4.193 2.184 1.064 1.00 0.00 O ATOM 551 CB LYS A 39 -5.713 -0.396 2.771 1.00 0.00 C ATOM 552 CG LYS A 39 -5.114 -1.184 1.604 1.00 0.00 C ATOM 553 CD LYS A 39 -5.903 -2.470 1.348 1.00 0.00 C ATOM 554 CE LYS A 39 -6.797 -2.328 0.114 1.00 0.00 C ATOM 555 NZ LYS A 39 -6.160 -2.960 -1.063 1.00 0.00 N ATOM 0 H LYS A 39 -6.000 1.011 4.793 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.934 0.701 3.028 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.638 -0.982 3.687 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.774 -0.221 2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.116 -0.567 0.705 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.074 -1.428 1.821 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.213 -3.302 1.208 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.514 -2.706 2.219 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.765 -2.792 0.304 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.983 -1.273 -0.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.523 -2.519 -1.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.130 -2.829 -1.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.380 -3.977 -1.073 1.00 0.00 H new ATOM 569 N ASP A 40 -6.386 2.360 1.590 1.00 0.00 N ATOM 570 CA ASP A 40 -6.687 3.276 0.503 1.00 0.00 C ATOM 571 C ASP A 40 -5.636 4.387 0.472 1.00 0.00 C ATOM 572 O ASP A 40 -4.874 4.498 -0.488 1.00 0.00 O ATOM 573 CB ASP A 40 -8.058 3.927 0.696 1.00 0.00 C ATOM 574 CG ASP A 40 -8.850 4.161 -0.591 1.00 0.00 C ATOM 575 OD1 ASP A 40 -8.324 3.778 -1.659 1.00 0.00 O ATOM 576 OD2 ASP A 40 -9.964 4.718 -0.480 1.00 0.00 O ATOM 0 H ASP A 40 -7.184 2.119 2.178 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.685 2.708 -0.427 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.651 3.299 1.361 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.921 4.884 1.200 1.00 0.00 H new ATOM 581 N ALA A 41 -5.628 5.181 1.532 1.00 0.00 N ATOM 582 CA ALA A 41 -4.682 6.279 1.638 1.00 0.00 C ATOM 583 C ALA A 41 -3.278 5.771 1.307 1.00 0.00 C ATOM 584 O ALA A 41 -2.514 6.449 0.622 1.00 0.00 O ATOM 585 CB ALA A 41 -4.766 6.892 3.037 1.00 0.00 C ATOM 0 H ALA A 41 -6.262 5.086 2.326 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.925 7.065 0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.056 7.716 3.117 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -5.775 7.265 3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.526 6.133 3.782 1.00 0.00 H new ATOM 591 N ALA A 42 -2.980 4.581 1.808 1.00 0.00 N ATOM 592 CA ALA A 42 -1.681 3.974 1.574 1.00 0.00 C ATOM 593 C ALA A 42 -1.493 3.745 0.073 1.00 0.00 C ATOM 594 O ALA A 42 -0.530 4.232 -0.517 1.00 0.00 O ATOM 595 CB ALA A 42 -1.569 2.679 2.381 1.00 0.00 C ATOM 0 H ALA A 42 -3.616 4.021 2.375 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.882 4.636 1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.594 2.224 2.205 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.680 2.901 3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.353 1.988 2.071 1.00 0.00 H new ATOM 601 N ILE A 43 -2.428 3.002 -0.501 1.00 0.00 N ATOM 602 CA ILE A 43 -2.378 2.702 -1.922 1.00 0.00 C ATOM 603 C ILE A 43 -2.024 3.974 -2.695 1.00 0.00 C ATOM 604 O ILE A 43 -1.060 3.992 -3.459 1.00 0.00 O ATOM 605 CB ILE A 43 -3.683 2.048 -2.378 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.853 0.664 -1.748 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.767 1.997 -3.905 1.00 0.00 C ATOM 608 CD1 ILE A 43 -5.265 0.124 -1.981 1.00 0.00 C ATOM 0 H ILE A 43 -3.225 2.599 -0.008 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.594 1.974 -2.130 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.513 2.664 -2.030 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.122 -0.025 -2.172 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.654 0.721 -0.678 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.705 1.527 -4.202 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.725 3.010 -4.306 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.931 1.417 -4.296 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -5.358 -0.861 -1.523 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.992 0.802 -1.535 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -5.452 0.045 -3.052 1.00 0.00 H new ATOM 620 N ASN A 44 -2.823 5.006 -2.470 1.00 0.00 N ATOM 621 CA ASN A 44 -2.607 6.279 -3.137 1.00 0.00 C ATOM 622 C ASN A 44 -1.171 6.745 -2.884 1.00 0.00 C ATOM 623 O ASN A 44 -0.484 7.178 -3.807 1.00 0.00 O ATOM 624 CB ASN A 44 -3.554 7.352 -2.596 1.00 0.00 C ATOM 625 CG ASN A 44 -3.357 8.679 -3.332 1.00 0.00 C ATOM 626 OD1 ASN A 44 -3.045 8.724 -4.511 1.00 0.00 O ATOM 627 ND2 ASN A 44 -3.557 9.753 -2.574 1.00 0.00 N ATOM 0 H ASN A 44 -3.621 4.987 -1.835 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.793 6.138 -4.202 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.586 7.020 -2.707 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.378 7.494 -1.530 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.451 10.686 -2.973 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -3.817 9.644 -1.594 1.00 0.00 H new ATOM 634 N SER A 45 -0.762 6.639 -1.628 1.00 0.00 N ATOM 635 CA SER A 45 0.579 7.044 -1.242 1.00 0.00 C ATOM 636 C SER A 45 1.616 6.241 -2.031 1.00 0.00 C ATOM 637 O SER A 45 2.513 6.815 -2.646 1.00 0.00 O ATOM 638 CB SER A 45 0.798 6.860 0.261 1.00 0.00 C ATOM 639 OG SER A 45 1.413 8.001 0.854 1.00 0.00 O ATOM 0 H SER A 45 -1.335 6.279 -0.865 1.00 0.00 H new ATOM 0 HA SER A 45 0.696 8.103 -1.473 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.159 6.671 0.746 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.421 5.982 0.432 1.00 0.00 H new ATOM 0 HG SER A 45 1.534 7.845 1.814 1.00 0.00 H new ATOM 645 N LEU A 46 1.457 4.927 -1.988 1.00 0.00 N ATOM 646 CA LEU A 46 2.368 4.040 -2.692 1.00 0.00 C ATOM 647 C LEU A 46 2.366 4.391 -4.181 1.00 0.00 C ATOM 648 O LEU A 46 3.423 4.593 -4.776 1.00 0.00 O ATOM 649 CB LEU A 46 2.022 2.578 -2.403 1.00 0.00 C ATOM 650 CG LEU A 46 2.185 2.123 -0.952 1.00 0.00 C ATOM 651 CD1 LEU A 46 1.249 0.956 -0.634 1.00 0.00 C ATOM 652 CD2 LEU A 46 3.646 1.787 -0.643 1.00 0.00 C ATOM 0 H LEU A 46 0.711 4.455 -1.477 1.00 0.00 H new ATOM 0 HA LEU A 46 3.388 4.178 -2.334 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.989 2.404 -2.703 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.648 1.946 -3.033 1.00 0.00 H new ATOM 0 HG LEU A 46 1.900 2.950 -0.301 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.386 0.652 0.404 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.215 1.266 -0.788 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.478 0.117 -1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.734 1.466 0.395 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.982 0.985 -1.300 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.264 2.670 -0.803 1.00 0.00 H new ATOM 664 N LEU A 47 1.167 4.451 -4.740 1.00 0.00 N ATOM 665 CA LEU A 47 1.013 4.774 -6.148 1.00 0.00 C ATOM 666 C LEU A 47 1.923 5.952 -6.499 1.00 0.00 C ATOM 667 O LEU A 47 2.806 5.828 -7.347 1.00 0.00 O ATOM 668 CB LEU A 47 -0.460 5.013 -6.485 1.00 0.00 C ATOM 669 CG LEU A 47 -1.099 4.012 -7.451 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.495 4.473 -7.874 1.00 0.00 C ATOM 671 CD2 LEU A 47 -0.190 3.755 -8.655 1.00 0.00 C ATOM 0 H LEU A 47 0.292 4.281 -4.243 1.00 0.00 H new ATOM 0 HA LEU A 47 1.325 3.934 -6.768 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.030 5.006 -5.556 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.557 6.012 -6.911 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.218 3.062 -6.930 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.927 3.744 -8.560 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.131 4.563 -6.993 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.424 5.441 -8.371 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.668 3.040 -9.325 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.016 4.691 -9.186 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.762 3.350 -8.312 1.00 0.00 H new ATOM 683 N GLN A 48 1.677 7.069 -5.830 1.00 0.00 N ATOM 684 CA GLN A 48 2.464 8.269 -6.061 1.00 0.00 C ATOM 685 C GLN A 48 3.956 7.957 -5.937 1.00 0.00 C ATOM 686 O GLN A 48 4.720 8.173 -6.877 1.00 0.00 O ATOM 687 CB GLN A 48 2.055 9.386 -5.099 1.00 0.00 C ATOM 688 CG GLN A 48 1.890 10.714 -5.840 1.00 0.00 C ATOM 689 CD GLN A 48 2.862 11.767 -5.302 1.00 0.00 C ATOM 690 OE1 GLN A 48 3.948 11.465 -4.835 1.00 0.00 O ATOM 691 NE2 GLN A 48 2.413 13.015 -5.394 1.00 0.00 N ATOM 0 H GLN A 48 0.944 7.168 -5.128 1.00 0.00 H new ATOM 0 HA GLN A 48 2.269 8.618 -7.075 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.119 9.122 -4.606 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.808 9.492 -4.318 1.00 0.00 H new ATOM 0 HG2 GLN A 48 2.064 10.564 -6.906 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.866 11.070 -5.731 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.494 13.198 -5.796 1.00 0.00 H new ATOM 0 HE22 GLN A 48 2.988 13.790 -5.063 1.00 0.00 H new