USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 309 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 GLN : amide:sc= -0.0945 K(o=-0.54,f=-1.6) USER MOD Set 1.2: A 25 GLN : amide:sc= -0.443 K(o=-0.54,f=-3!) 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 19 MET CE :methyl -107:sc= -0.257 (180deg=-2.8!) USER MOD Single : A 22 ASN : amide:sc=-0.00674 X(o=-0.0067,f=-0.026) USER MOD Single : A 23 MET CE :methyl 159:sc= -0.38 (180deg=-0.498) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -4.6! C(o=-4.6!,f=-9.1!) USER MOD Single : A 38 ASN : amide:sc= -0.44 K(o=-0.44,f=-7.3!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.0645 X(o=-0.065,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -2.882 -4.488 9.925 1.00 0.00 N ATOM 78 CA SER A 9 -3.210 -5.898 9.797 1.00 0.00 C ATOM 79 C SER A 9 -2.366 -6.532 8.690 1.00 0.00 C ATOM 80 O SER A 9 -1.905 -5.841 7.783 1.00 0.00 O ATOM 81 CB SER A 9 -4.699 -6.093 9.509 1.00 0.00 C ATOM 82 OG SER A 9 -5.186 -7.329 10.026 1.00 0.00 O ATOM 0 HA SER A 9 -2.985 -6.390 10.743 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.264 -5.270 9.946 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.868 -6.059 8.433 1.00 0.00 H new ATOM 0 HG SER A 9 -6.141 -7.415 9.823 1.00 0.00 H new ATOM 88 N GLU A 10 -2.191 -7.841 8.800 1.00 0.00 N ATOM 89 CA GLU A 10 -1.412 -8.577 7.819 1.00 0.00 C ATOM 90 C GLU A 10 -2.245 -8.831 6.561 1.00 0.00 C ATOM 91 O GLU A 10 -1.697 -9.003 5.473 1.00 0.00 O ATOM 92 CB GLU A 10 -0.890 -9.890 8.406 1.00 0.00 C ATOM 93 CG GLU A 10 0.165 -9.628 9.483 1.00 0.00 C ATOM 94 CD GLU A 10 -0.066 -10.520 10.705 1.00 0.00 C ATOM 95 OE1 GLU A 10 -0.965 -10.172 11.500 1.00 0.00 O ATOM 96 OE2 GLU A 10 0.662 -11.530 10.816 1.00 0.00 O ATOM 0 H GLU A 10 -2.575 -8.411 9.554 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.548 -7.972 7.543 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.718 -10.456 8.833 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.461 -10.502 7.613 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.159 -9.813 9.076 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.133 -8.580 9.782 1.00 0.00 H new ATOM 103 N GLU A 11 -3.556 -8.848 6.752 1.00 0.00 N ATOM 104 CA GLU A 11 -4.470 -9.078 5.647 1.00 0.00 C ATOM 105 C GLU A 11 -4.419 -7.908 4.662 1.00 0.00 C ATOM 106 O GLU A 11 -4.137 -8.099 3.480 1.00 0.00 O ATOM 107 CB GLU A 11 -5.896 -9.306 6.153 1.00 0.00 C ATOM 108 CG GLU A 11 -6.400 -10.697 5.762 1.00 0.00 C ATOM 109 CD GLU A 11 -7.706 -11.030 6.487 1.00 0.00 C ATOM 110 OE1 GLU A 11 -7.709 -10.917 7.732 1.00 0.00 O ATOM 111 OE2 GLU A 11 -8.672 -11.390 5.780 1.00 0.00 O ATOM 0 H GLU A 11 -4.007 -8.706 7.656 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.156 -9.981 5.124 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.923 -9.197 7.237 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.559 -8.546 5.740 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.556 -10.741 4.684 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.644 -11.444 6.005 1.00 0.00 H new ATOM 118 N ASP A 12 -4.695 -6.723 5.186 1.00 0.00 N ATOM 119 CA ASP A 12 -4.684 -5.522 4.368 1.00 0.00 C ATOM 120 C ASP A 12 -3.334 -5.407 3.658 1.00 0.00 C ATOM 121 O ASP A 12 -3.281 -5.188 2.448 1.00 0.00 O ATOM 122 CB ASP A 12 -4.876 -4.270 5.225 1.00 0.00 C ATOM 123 CG ASP A 12 -3.596 -3.713 5.853 1.00 0.00 C ATOM 124 OD1 ASP A 12 -2.842 -3.050 5.109 1.00 0.00 O ATOM 125 OD2 ASP A 12 -3.401 -3.964 7.062 1.00 0.00 O ATOM 0 H ASP A 12 -4.928 -6.569 6.167 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.501 -5.595 3.650 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.329 -3.493 4.609 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.584 -4.498 6.022 1.00 0.00 H new ATOM 130 N LEU A 13 -2.275 -5.559 4.440 1.00 0.00 N ATOM 131 CA LEU A 13 -0.928 -5.475 3.901 1.00 0.00 C ATOM 132 C LEU A 13 -0.852 -6.279 2.601 1.00 0.00 C ATOM 133 O LEU A 13 -0.742 -5.706 1.518 1.00 0.00 O ATOM 134 CB LEU A 13 0.097 -5.906 4.952 1.00 0.00 C ATOM 135 CG LEU A 13 1.185 -4.883 5.286 1.00 0.00 C ATOM 136 CD1 LEU A 13 1.541 -4.928 6.774 1.00 0.00 C ATOM 137 CD2 LEU A 13 2.414 -5.078 4.397 1.00 0.00 C ATOM 0 H LEU A 13 -2.323 -5.740 5.443 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.681 -4.443 3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.436 -6.153 5.870 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.579 -6.821 4.607 1.00 0.00 H new ATOM 0 HG LEU A 13 0.793 -3.888 5.078 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.316 -4.192 6.985 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.655 -4.702 7.367 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.906 -5.923 7.031 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.171 -4.338 4.656 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.818 -6.079 4.549 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.130 -4.956 3.352 1.00 0.00 H new ATOM 149 N LYS A 14 -0.913 -7.594 2.752 1.00 0.00 N ATOM 150 CA LYS A 14 -0.853 -8.482 1.604 1.00 0.00 C ATOM 151 C LYS A 14 -1.650 -7.872 0.450 1.00 0.00 C ATOM 152 O LYS A 14 -1.174 -7.827 -0.683 1.00 0.00 O ATOM 153 CB LYS A 14 -1.311 -9.890 1.991 1.00 0.00 C ATOM 154 CG LYS A 14 -0.112 -10.802 2.259 1.00 0.00 C ATOM 155 CD LYS A 14 0.216 -11.653 1.030 1.00 0.00 C ATOM 156 CE LYS A 14 1.725 -11.867 0.898 1.00 0.00 C ATOM 157 NZ LYS A 14 2.015 -12.892 -0.129 1.00 0.00 N ATOM 0 H LYS A 14 -1.003 -8.066 3.652 1.00 0.00 H new ATOM 0 HA LYS A 14 0.176 -8.590 1.259 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.940 -9.840 2.880 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.921 -10.311 1.191 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.755 -10.199 2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.327 -11.451 3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.286 -12.617 1.106 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.166 -11.165 0.133 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.209 -10.928 0.630 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.140 -12.177 1.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.044 -13.025 -0.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.569 -13.791 0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.637 -12.581 -1.046 1.00 0.00 H new ATOM 171 N ALA A 15 -2.851 -7.418 0.777 1.00 0.00 N ATOM 172 CA ALA A 15 -3.719 -6.812 -0.218 1.00 0.00 C ATOM 173 C ALA A 15 -2.911 -5.823 -1.059 1.00 0.00 C ATOM 174 O ALA A 15 -2.849 -5.947 -2.281 1.00 0.00 O ATOM 175 CB ALA A 15 -4.910 -6.149 0.478 1.00 0.00 C ATOM 0 H ALA A 15 -3.244 -7.458 1.718 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.117 -7.570 -0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.561 -5.694 -0.269 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.468 -6.900 1.038 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.550 -5.380 1.162 1.00 0.00 H new ATOM 181 N ILE A 16 -2.311 -4.862 -0.372 1.00 0.00 N ATOM 182 CA ILE A 16 -1.509 -3.852 -1.040 1.00 0.00 C ATOM 183 C ILE A 16 -0.265 -4.509 -1.640 1.00 0.00 C ATOM 184 O ILE A 16 0.042 -4.309 -2.815 1.00 0.00 O ATOM 185 CB ILE A 16 -1.195 -2.698 -0.085 1.00 0.00 C ATOM 186 CG1 ILE A 16 -2.480 -2.041 0.423 1.00 0.00 C ATOM 187 CG2 ILE A 16 -0.253 -1.686 -0.739 1.00 0.00 C ATOM 188 CD1 ILE A 16 -2.195 -1.134 1.621 1.00 0.00 C ATOM 0 H ILE A 16 -2.365 -4.762 0.642 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.066 -3.409 -1.866 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.677 -3.105 0.784 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.936 -1.459 -0.378 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.198 -2.810 0.707 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.046 -0.876 -0.039 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.681 -2.180 -1.009 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.721 -1.280 -1.636 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.125 -0.679 1.963 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.761 -1.724 2.429 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.495 -0.352 1.327 1.00 0.00 H new ATOM 200 N GLN A 17 0.418 -5.281 -0.807 1.00 0.00 N ATOM 201 CA GLN A 17 1.622 -5.969 -1.241 1.00 0.00 C ATOM 202 C GLN A 17 1.432 -6.534 -2.650 1.00 0.00 C ATOM 203 O GLN A 17 2.262 -6.310 -3.530 1.00 0.00 O ATOM 204 CB GLN A 17 2.007 -7.074 -0.255 1.00 0.00 C ATOM 205 CG GLN A 17 3.441 -6.887 0.245 1.00 0.00 C ATOM 206 CD GLN A 17 4.406 -7.814 -0.498 1.00 0.00 C ATOM 207 OE1 GLN A 17 4.337 -9.028 -0.404 1.00 0.00 O ATOM 208 NE2 GLN A 17 5.307 -7.175 -1.239 1.00 0.00 N ATOM 0 H GLN A 17 0.160 -5.445 0.166 1.00 0.00 H new ATOM 0 HA GLN A 17 2.440 -5.249 -1.267 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.319 -7.068 0.591 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.910 -8.047 -0.737 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.747 -5.850 0.105 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.486 -7.091 1.315 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.309 -6.156 -1.273 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.996 -7.704 -1.773 1.00 0.00 H new ATOM 217 N ASP A 18 0.333 -7.255 -2.822 1.00 0.00 N ATOM 218 CA ASP A 18 0.024 -7.853 -4.109 1.00 0.00 C ATOM 219 C ASP A 18 0.039 -6.768 -5.187 1.00 0.00 C ATOM 220 O ASP A 18 0.640 -6.947 -6.245 1.00 0.00 O ATOM 221 CB ASP A 18 -1.366 -8.491 -4.100 1.00 0.00 C ATOM 222 CG ASP A 18 -1.490 -9.784 -4.909 1.00 0.00 C ATOM 223 OD1 ASP A 18 -0.494 -10.538 -4.929 1.00 0.00 O ATOM 224 OD2 ASP A 18 -2.578 -9.988 -5.490 1.00 0.00 O ATOM 0 H ASP A 18 -0.354 -7.438 -2.091 1.00 0.00 H new ATOM 0 HA ASP A 18 0.771 -8.620 -4.313 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.648 -8.698 -3.068 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.084 -7.768 -4.487 1.00 0.00 H new ATOM 229 N MET A 19 -0.630 -5.666 -4.882 1.00 0.00 N ATOM 230 CA MET A 19 -0.702 -4.552 -5.812 1.00 0.00 C ATOM 231 C MET A 19 0.691 -3.983 -6.095 1.00 0.00 C ATOM 232 O MET A 19 0.973 -3.548 -7.210 1.00 0.00 O ATOM 233 CB MET A 19 -1.592 -3.454 -5.227 1.00 0.00 C ATOM 234 CG MET A 19 -3.067 -3.857 -5.281 1.00 0.00 C ATOM 235 SD MET A 19 -4.024 -2.822 -4.186 1.00 0.00 S ATOM 236 CE MET A 19 -4.023 -1.300 -5.120 1.00 0.00 C ATOM 0 H MET A 19 -1.127 -5.521 -4.003 1.00 0.00 H new ATOM 0 HA MET A 19 -1.125 -4.913 -6.750 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.302 -3.258 -4.195 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.444 -2.527 -5.781 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.441 -3.765 -6.301 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.177 -4.903 -4.995 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.362 -0.579 -4.639 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.672 -1.495 -6.133 1.00 0.00 H new ATOM 0 HE3 MET A 19 -5.035 -0.896 -5.158 1.00 0.00 H new ATOM 246 N PHE A 20 1.524 -4.005 -5.065 1.00 0.00 N ATOM 247 CA PHE A 20 2.880 -3.498 -5.188 1.00 0.00 C ATOM 248 C PHE A 20 3.891 -4.489 -4.610 1.00 0.00 C ATOM 249 O PHE A 20 4.395 -4.293 -3.505 1.00 0.00 O ATOM 250 CB PHE A 20 2.945 -2.196 -4.388 1.00 0.00 C ATOM 251 CG PHE A 20 1.851 -1.188 -4.749 1.00 0.00 C ATOM 252 CD1 PHE A 20 1.838 -0.612 -5.981 1.00 0.00 C ATOM 253 CD2 PHE A 20 0.893 -0.868 -3.839 1.00 0.00 C ATOM 254 CE1 PHE A 20 0.823 0.323 -6.317 1.00 0.00 C ATOM 255 CE2 PHE A 20 -0.121 0.067 -4.174 1.00 0.00 C ATOM 256 CZ PHE A 20 -0.135 0.643 -5.406 1.00 0.00 C ATOM 0 H PHE A 20 1.286 -4.366 -4.141 1.00 0.00 H new ATOM 0 HA PHE A 20 3.125 -3.343 -6.239 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.873 -2.430 -3.326 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.919 -1.732 -4.547 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.599 -0.866 -6.704 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.904 -1.325 -2.861 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.812 0.780 -7.296 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.882 0.321 -3.451 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.907 1.354 -5.661 1.00 0.00 H new ATOM 266 N PRO A 21 4.165 -5.560 -5.402 1.00 0.00 N ATOM 267 CA PRO A 21 5.107 -6.582 -4.980 1.00 0.00 C ATOM 268 C PRO A 21 6.548 -6.082 -5.099 1.00 0.00 C ATOM 269 O PRO A 21 7.376 -6.351 -4.229 1.00 0.00 O ATOM 270 CB PRO A 21 4.818 -7.777 -5.874 1.00 0.00 C ATOM 271 CG PRO A 21 4.049 -7.230 -7.065 1.00 0.00 C ATOM 272 CD PRO A 21 3.587 -5.824 -6.717 1.00 0.00 C ATOM 0 HA PRO A 21 4.994 -6.850 -3.930 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.742 -8.258 -6.194 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.234 -8.529 -5.344 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.681 -7.215 -7.953 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.194 -7.867 -7.293 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.933 -5.100 -7.454 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.499 -5.759 -6.692 1.00 0.00 H new ATOM 280 N ASN A 22 6.804 -5.364 -6.182 1.00 0.00 N ATOM 281 CA ASN A 22 8.131 -4.824 -6.426 1.00 0.00 C ATOM 282 C ASN A 22 8.578 -4.012 -5.208 1.00 0.00 C ATOM 283 O ASN A 22 9.734 -4.092 -4.795 1.00 0.00 O ATOM 284 CB ASN A 22 8.133 -3.894 -7.641 1.00 0.00 C ATOM 285 CG ASN A 22 8.132 -4.695 -8.944 1.00 0.00 C ATOM 286 OD1 ASN A 22 9.025 -5.478 -9.223 1.00 0.00 O ATOM 287 ND2 ASN A 22 7.082 -4.456 -9.725 1.00 0.00 N ATOM 0 H ASN A 22 6.115 -5.143 -6.901 1.00 0.00 H new ATOM 0 HA ASN A 22 8.806 -5.659 -6.611 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.258 -3.245 -7.608 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.010 -3.248 -7.608 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.989 -4.941 -10.617 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.370 -3.788 -9.431 1.00 0.00 H new ATOM 294 N MET A 23 7.639 -3.250 -4.668 1.00 0.00 N ATOM 295 CA MET A 23 7.922 -2.424 -3.507 1.00 0.00 C ATOM 296 C MET A 23 8.420 -3.276 -2.337 1.00 0.00 C ATOM 297 O MET A 23 8.356 -4.503 -2.386 1.00 0.00 O ATOM 298 CB MET A 23 6.653 -1.677 -3.090 1.00 0.00 C ATOM 299 CG MET A 23 6.273 -0.621 -4.130 1.00 0.00 C ATOM 300 SD MET A 23 7.408 0.754 -4.047 1.00 0.00 S ATOM 301 CE MET A 23 6.739 1.624 -2.639 1.00 0.00 C ATOM 0 H MET A 23 6.681 -3.187 -5.013 1.00 0.00 H new ATOM 0 HA MET A 23 8.703 -1.712 -3.773 1.00 0.00 H new ATOM 0 HB2 MET A 23 5.833 -2.385 -2.969 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.808 -1.200 -2.122 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.291 -1.059 -5.128 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.255 -0.274 -3.953 1.00 0.00 H new ATOM 0 HE1 MET A 23 7.504 2.275 -2.216 1.00 0.00 H new ATOM 0 HE2 MET A 23 5.885 2.224 -2.954 1.00 0.00 H new ATOM 0 HE3 MET A 23 6.418 0.905 -1.886 1.00 0.00 H new ATOM 311 N ASP A 24 8.906 -2.590 -1.312 1.00 0.00 N ATOM 312 CA ASP A 24 9.415 -3.268 -0.133 1.00 0.00 C ATOM 313 C ASP A 24 8.363 -3.211 0.977 1.00 0.00 C ATOM 314 O ASP A 24 7.760 -2.165 1.212 1.00 0.00 O ATOM 315 CB ASP A 24 10.686 -2.593 0.386 1.00 0.00 C ATOM 316 CG ASP A 24 11.759 -3.549 0.909 1.00 0.00 C ATOM 317 OD1 ASP A 24 12.479 -4.115 0.058 1.00 0.00 O ATOM 318 OD2 ASP A 24 11.836 -3.692 2.149 1.00 0.00 O ATOM 0 H ASP A 24 8.958 -1.572 -1.274 1.00 0.00 H new ATOM 0 HA ASP A 24 9.641 -4.298 -0.408 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.115 -1.994 -0.417 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.413 -1.905 1.186 1.00 0.00 H new ATOM 323 N GLN A 25 8.176 -4.348 1.630 1.00 0.00 N ATOM 324 CA GLN A 25 7.207 -4.440 2.710 1.00 0.00 C ATOM 325 C GLN A 25 7.446 -3.329 3.734 1.00 0.00 C ATOM 326 O GLN A 25 6.529 -2.582 4.070 1.00 0.00 O ATOM 327 CB GLN A 25 7.256 -5.818 3.374 1.00 0.00 C ATOM 328 CG GLN A 25 6.535 -6.863 2.520 1.00 0.00 C ATOM 329 CD GLN A 25 5.647 -7.760 3.386 1.00 0.00 C ATOM 330 OE1 GLN A 25 5.500 -7.564 4.581 1.00 0.00 O ATOM 331 NE2 GLN A 25 5.064 -8.751 2.717 1.00 0.00 N ATOM 0 H GLN A 25 8.678 -5.213 1.433 1.00 0.00 H new ATOM 0 HA GLN A 25 6.210 -4.311 2.289 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.293 -6.117 3.523 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.794 -5.767 4.360 1.00 0.00 H new ATOM 0 HG2 GLN A 25 5.928 -6.364 1.764 1.00 0.00 H new ATOM 0 HG3 GLN A 25 7.267 -7.472 1.990 1.00 0.00 H new ATOM 0 HE21 GLN A 25 5.230 -8.858 1.716 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.451 -9.404 3.205 1.00 0.00 H new ATOM 340 N GLU A 26 8.684 -3.255 4.201 1.00 0.00 N ATOM 341 CA GLU A 26 9.056 -2.247 5.180 1.00 0.00 C ATOM 342 C GLU A 26 8.434 -0.898 4.815 1.00 0.00 C ATOM 343 O GLU A 26 7.980 -0.162 5.690 1.00 0.00 O ATOM 344 CB GLU A 26 10.577 -2.136 5.302 1.00 0.00 C ATOM 345 CG GLU A 26 11.109 -3.065 6.394 1.00 0.00 C ATOM 346 CD GLU A 26 12.638 -3.029 6.448 1.00 0.00 C ATOM 347 OE1 GLU A 26 13.251 -3.722 5.608 1.00 0.00 O ATOM 348 OE2 GLU A 26 13.158 -2.310 7.328 1.00 0.00 O ATOM 0 H GLU A 26 9.442 -3.877 3.920 1.00 0.00 H new ATOM 0 HA GLU A 26 8.669 -2.552 6.152 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.041 -2.387 4.348 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.853 -1.106 5.529 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.700 -2.768 7.360 1.00 0.00 H new ATOM 0 HG3 GLU A 26 10.772 -4.084 6.205 1.00 0.00 H new ATOM 355 N VAL A 27 8.433 -0.614 3.521 1.00 0.00 N ATOM 356 CA VAL A 27 7.875 0.635 3.029 1.00 0.00 C ATOM 357 C VAL A 27 6.353 0.603 3.184 1.00 0.00 C ATOM 358 O VAL A 27 5.775 1.465 3.844 1.00 0.00 O ATOM 359 CB VAL A 27 8.325 0.877 1.587 1.00 0.00 C ATOM 360 CG1 VAL A 27 7.726 2.172 1.036 1.00 0.00 C ATOM 361 CG2 VAL A 27 9.851 0.891 1.483 1.00 0.00 C ATOM 0 H VAL A 27 8.810 -1.227 2.798 1.00 0.00 H new ATOM 0 HA VAL A 27 8.244 1.477 3.615 1.00 0.00 H new ATOM 0 HB VAL A 27 7.956 0.051 0.978 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.062 2.320 0.010 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.638 2.107 1.056 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.051 3.013 1.649 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.144 1.065 0.447 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.251 1.686 2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.247 -0.068 1.816 1.00 0.00 H new ATOM 371 N ILE A 28 5.748 -0.399 2.564 1.00 0.00 N ATOM 372 CA ILE A 28 4.304 -0.554 2.624 1.00 0.00 C ATOM 373 C ILE A 28 3.831 -0.324 4.061 1.00 0.00 C ATOM 374 O ILE A 28 2.970 0.519 4.307 1.00 0.00 O ATOM 375 CB ILE A 28 3.886 -1.908 2.048 1.00 0.00 C ATOM 376 CG1 ILE A 28 3.993 -1.911 0.522 1.00 0.00 C ATOM 377 CG2 ILE A 28 2.486 -2.298 2.525 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.353 -3.303 0.000 1.00 0.00 C ATOM 0 H ILE A 28 6.231 -1.112 2.017 1.00 0.00 H new ATOM 0 HA ILE A 28 3.814 0.195 2.002 1.00 0.00 H new ATOM 0 HB ILE A 28 4.576 -2.665 2.421 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.047 -1.589 0.087 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.750 -1.193 0.206 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.213 -3.264 2.101 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.477 -2.364 3.613 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.768 -1.544 2.201 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.423 -3.277 -1.087 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.311 -3.612 0.418 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.582 -4.014 0.297 1.00 0.00 H new ATOM 390 N ARG A 29 4.414 -1.090 4.972 1.00 0.00 N ATOM 391 CA ARG A 29 4.063 -0.980 6.377 1.00 0.00 C ATOM 392 C ARG A 29 4.316 0.443 6.879 1.00 0.00 C ATOM 393 O ARG A 29 3.581 0.946 7.727 1.00 0.00 O ATOM 394 CB ARG A 29 4.871 -1.964 7.226 1.00 0.00 C ATOM 395 CG ARG A 29 4.821 -3.372 6.630 1.00 0.00 C ATOM 396 CD ARG A 29 4.810 -4.434 7.731 1.00 0.00 C ATOM 397 NE ARG A 29 3.722 -4.153 8.694 1.00 0.00 N ATOM 398 CZ ARG A 29 3.472 -4.895 9.782 1.00 0.00 C ATOM 399 NH1 ARG A 29 4.230 -5.966 10.051 1.00 0.00 N ATOM 400 NH2 ARG A 29 2.463 -4.566 10.600 1.00 0.00 N ATOM 0 H ARG A 29 5.127 -1.789 4.764 1.00 0.00 H new ATOM 0 HA ARG A 29 3.004 -1.219 6.473 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.906 -1.629 7.291 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.478 -1.981 8.242 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.931 -3.477 6.010 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.682 -3.526 5.980 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.673 -5.423 7.293 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.770 -4.445 8.247 1.00 0.00 H new ATOM 0 HE ARG A 29 3.125 -3.344 8.519 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.998 -6.217 9.428 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.040 -6.531 10.879 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.885 -3.751 10.395 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.273 -5.131 11.428 1.00 0.00 H new ATOM 414 N SER A 30 5.359 1.052 6.333 1.00 0.00 N ATOM 415 CA SER A 30 5.718 2.407 6.714 1.00 0.00 C ATOM 416 C SER A 30 4.629 3.383 6.264 1.00 0.00 C ATOM 417 O SER A 30 4.510 4.480 6.809 1.00 0.00 O ATOM 418 CB SER A 30 7.069 2.807 6.118 1.00 0.00 C ATOM 419 OG SER A 30 8.048 3.045 7.125 1.00 0.00 O ATOM 0 H SER A 30 5.967 0.631 5.630 1.00 0.00 H new ATOM 0 HA SER A 30 5.805 2.445 7.800 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.419 2.018 5.452 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.946 3.705 5.512 1.00 0.00 H new ATOM 0 HG SER A 30 8.896 3.296 6.704 1.00 0.00 H new ATOM 425 N VAL A 31 3.862 2.950 5.275 1.00 0.00 N ATOM 426 CA VAL A 31 2.788 3.772 4.746 1.00 0.00 C ATOM 427 C VAL A 31 1.529 3.564 5.591 1.00 0.00 C ATOM 428 O VAL A 31 0.903 4.529 6.025 1.00 0.00 O ATOM 429 CB VAL A 31 2.571 3.459 3.264 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.394 4.260 2.701 1.00 0.00 C ATOM 431 CG2 VAL A 31 3.845 3.717 2.457 1.00 0.00 C ATOM 0 H VAL A 31 3.963 2.040 4.826 1.00 0.00 H new ATOM 0 HA VAL A 31 3.050 4.828 4.807 1.00 0.00 H new ATOM 0 HB VAL A 31 2.328 2.400 3.177 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.261 4.019 1.646 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.486 4.006 3.248 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.595 5.326 2.807 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.664 3.487 1.407 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.132 4.764 2.555 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.649 3.084 2.834 1.00 0.00 H new ATOM 441 N LEU A 32 1.197 2.298 5.798 1.00 0.00 N ATOM 442 CA LEU A 32 0.024 1.952 6.583 1.00 0.00 C ATOM 443 C LEU A 32 0.061 2.713 7.910 1.00 0.00 C ATOM 444 O LEU A 32 -0.850 3.481 8.215 1.00 0.00 O ATOM 445 CB LEU A 32 -0.081 0.434 6.748 1.00 0.00 C ATOM 446 CG LEU A 32 -1.455 -0.103 7.152 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.574 0.667 6.448 1.00 0.00 C ATOM 448 CD2 LEU A 32 -1.551 -1.609 6.902 1.00 0.00 C ATOM 0 H LEU A 32 1.719 1.500 5.436 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.885 2.258 6.065 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.208 -0.035 5.807 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.645 0.119 7.497 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.581 0.054 8.223 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.540 0.265 6.753 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.517 1.721 6.720 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.463 0.565 5.369 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.538 -1.965 7.198 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.394 -1.813 5.843 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.789 -2.124 7.487 1.00 0.00 H new ATOM 460 N GLU A 33 1.124 2.474 8.664 1.00 0.00 N ATOM 461 CA GLU A 33 1.292 3.127 9.951 1.00 0.00 C ATOM 462 C GLU A 33 1.288 4.647 9.778 1.00 0.00 C ATOM 463 O GLU A 33 0.839 5.375 10.663 1.00 0.00 O ATOM 464 CB GLU A 33 2.573 2.657 10.642 1.00 0.00 C ATOM 465 CG GLU A 33 2.299 1.449 11.541 1.00 0.00 C ATOM 466 CD GLU A 33 2.193 1.872 13.008 1.00 0.00 C ATOM 467 OE1 GLU A 33 1.648 2.971 13.244 1.00 0.00 O ATOM 468 OE2 GLU A 33 2.659 1.085 13.860 1.00 0.00 O ATOM 0 H GLU A 33 1.878 1.837 8.408 1.00 0.00 H new ATOM 0 HA GLU A 33 0.453 2.851 10.589 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.320 2.395 9.892 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.989 3.470 11.236 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.374 0.962 11.231 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.098 0.717 11.426 1.00 0.00 H new ATOM 475 N ALA A 34 1.794 5.082 8.634 1.00 0.00 N ATOM 476 CA ALA A 34 1.855 6.503 8.335 1.00 0.00 C ATOM 477 C ALA A 34 0.483 6.977 7.851 1.00 0.00 C ATOM 478 O ALA A 34 0.239 8.178 7.745 1.00 0.00 O ATOM 479 CB ALA A 34 2.958 6.761 7.306 1.00 0.00 C ATOM 0 H ALA A 34 2.166 4.476 7.903 1.00 0.00 H new ATOM 0 HA ALA A 34 2.104 7.074 9.230 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.004 7.827 7.081 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.916 6.433 7.710 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.741 6.207 6.393 1.00 0.00 H new ATOM 485 N GLN A 35 -0.377 6.009 7.569 1.00 0.00 N ATOM 486 CA GLN A 35 -1.717 6.312 7.099 1.00 0.00 C ATOM 487 C GLN A 35 -2.757 5.843 8.119 1.00 0.00 C ATOM 488 O GLN A 35 -3.788 5.285 7.748 1.00 0.00 O ATOM 489 CB GLN A 35 -1.973 5.684 5.728 1.00 0.00 C ATOM 490 CG GLN A 35 -1.028 6.266 4.674 1.00 0.00 C ATOM 491 CD GLN A 35 -1.448 7.686 4.286 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.617 8.036 4.282 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.432 8.480 3.960 1.00 0.00 N ATOM 0 H GLN A 35 -0.171 5.014 7.657 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.806 7.393 6.989 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.837 4.604 5.787 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -3.007 5.859 5.431 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.009 6.277 5.060 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.027 5.629 3.790 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.523 8.122 3.985 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.608 9.446 3.685 1.00 0.00 H new ATOM 502 N ARG A 36 -2.448 6.085 9.385 1.00 0.00 N ATOM 503 CA ARG A 36 -3.342 5.693 10.461 1.00 0.00 C ATOM 504 C ARG A 36 -3.960 4.325 10.167 1.00 0.00 C ATOM 505 O ARG A 36 -5.095 4.055 10.558 1.00 0.00 O ATOM 506 CB ARG A 36 -4.461 6.720 10.649 1.00 0.00 C ATOM 507 CG ARG A 36 -3.957 7.947 11.412 1.00 0.00 C ATOM 508 CD ARG A 36 -4.525 7.981 12.832 1.00 0.00 C ATOM 509 NE ARG A 36 -3.802 8.986 13.643 1.00 0.00 N ATOM 510 CZ ARG A 36 -2.582 8.796 14.162 1.00 0.00 C ATOM 511 NH1 ARG A 36 -1.941 7.637 13.959 1.00 0.00 N ATOM 512 NH2 ARG A 36 -2.003 9.764 14.885 1.00 0.00 N ATOM 0 H ARG A 36 -1.591 6.547 9.689 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.754 5.640 11.377 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.846 7.025 9.676 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.290 6.265 11.192 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.868 7.932 11.452 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.244 8.854 10.880 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.588 8.222 12.802 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.435 6.997 13.292 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.262 9.880 13.818 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.382 6.900 13.409 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.012 7.492 14.354 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.491 10.646 15.040 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.074 9.619 15.280 1.00 0.00 H new ATOM 526 N GLY A 37 -3.186 3.497 9.481 1.00 0.00 N ATOM 527 CA GLY A 37 -3.643 2.163 9.130 1.00 0.00 C ATOM 528 C GLY A 37 -4.723 2.220 8.048 1.00 0.00 C ATOM 529 O GLY A 37 -5.765 1.578 8.171 1.00 0.00 O ATOM 0 H GLY A 37 -2.245 3.724 9.159 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.801 1.567 8.777 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.037 1.665 10.016 1.00 0.00 H new ATOM 533 N ASN A 38 -4.438 2.996 7.012 1.00 0.00 N ATOM 534 CA ASN A 38 -5.372 3.146 5.909 1.00 0.00 C ATOM 535 C ASN A 38 -4.835 2.399 4.687 1.00 0.00 C ATOM 536 O ASN A 38 -3.634 2.416 4.423 1.00 0.00 O ATOM 537 CB ASN A 38 -5.543 4.617 5.528 1.00 0.00 C ATOM 538 CG ASN A 38 -6.848 4.838 4.762 1.00 0.00 C ATOM 539 OD1 ASN A 38 -7.218 4.077 3.882 1.00 0.00 O ATOM 540 ND2 ASN A 38 -7.524 5.918 5.144 1.00 0.00 N ATOM 0 H ASN A 38 -3.573 3.528 6.913 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.334 2.742 6.224 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -5.537 5.232 6.428 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.700 4.938 4.917 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -8.409 6.152 4.694 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.158 6.513 5.887 1.00 0.00 H new ATOM 547 N LYS A 39 -5.751 1.762 3.972 1.00 0.00 N ATOM 548 CA LYS A 39 -5.385 1.011 2.784 1.00 0.00 C ATOM 549 C LYS A 39 -5.429 1.937 1.567 1.00 0.00 C ATOM 550 O LYS A 39 -4.460 2.025 0.814 1.00 0.00 O ATOM 551 CB LYS A 39 -6.265 -0.232 2.643 1.00 0.00 C ATOM 552 CG LYS A 39 -5.652 -1.229 1.657 1.00 0.00 C ATOM 553 CD LYS A 39 -6.665 -2.308 1.267 1.00 0.00 C ATOM 554 CE LYS A 39 -7.072 -2.172 -0.201 1.00 0.00 C ATOM 555 NZ LYS A 39 -8.108 -3.172 -0.546 1.00 0.00 N ATOM 0 H LYS A 39 -6.747 1.751 4.193 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.363 0.641 2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.388 -0.707 3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.259 0.058 2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.315 -0.702 0.764 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.773 -1.694 2.104 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.235 -3.295 1.439 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.548 -2.230 1.902 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.451 -1.167 -0.388 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.200 -2.308 -0.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.373 -3.066 -1.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.733 -4.129 -0.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.946 -3.024 0.052 1.00 0.00 H new ATOM 569 N ASP A 40 -6.562 2.605 1.412 1.00 0.00 N ATOM 570 CA ASP A 40 -6.745 3.522 0.300 1.00 0.00 C ATOM 571 C ASP A 40 -5.636 4.575 0.325 1.00 0.00 C ATOM 572 O ASP A 40 -4.867 4.695 -0.627 1.00 0.00 O ATOM 573 CB ASP A 40 -8.089 4.247 0.399 1.00 0.00 C ATOM 574 CG ASP A 40 -9.300 3.429 -0.052 1.00 0.00 C ATOM 575 OD1 ASP A 40 -9.687 2.518 0.712 1.00 0.00 O ATOM 576 OD2 ASP A 40 -9.813 3.733 -1.151 1.00 0.00 O ATOM 0 H ASP A 40 -7.363 2.530 2.038 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.715 2.943 -0.623 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.243 4.556 1.433 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.040 5.156 -0.201 1.00 0.00 H new ATOM 581 N ALA A 41 -5.590 5.313 1.424 1.00 0.00 N ATOM 582 CA ALA A 41 -4.588 6.353 1.586 1.00 0.00 C ATOM 583 C ALA A 41 -3.198 5.755 1.358 1.00 0.00 C ATOM 584 O ALA A 41 -2.345 6.380 0.728 1.00 0.00 O ATOM 585 CB ALA A 41 -4.729 6.988 2.971 1.00 0.00 C ATOM 0 H ALA A 41 -6.230 5.212 2.211 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.733 7.143 0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.977 7.768 3.092 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -5.723 7.423 3.072 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.587 6.226 3.737 1.00 0.00 H new ATOM 591 N ALA A 42 -3.012 4.553 1.883 1.00 0.00 N ATOM 592 CA ALA A 42 -1.740 3.864 1.745 1.00 0.00 C ATOM 593 C ALA A 42 -1.457 3.618 0.262 1.00 0.00 C ATOM 594 O ALA A 42 -0.374 3.935 -0.228 1.00 0.00 O ATOM 595 CB ALA A 42 -1.771 2.568 2.557 1.00 0.00 C ATOM 0 H ALA A 42 -3.721 4.038 2.405 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.927 4.475 2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.817 2.051 2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.946 2.801 3.607 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.573 1.927 2.189 1.00 0.00 H new ATOM 601 N ILE A 43 -2.449 3.054 -0.411 1.00 0.00 N ATOM 602 CA ILE A 43 -2.321 2.761 -1.828 1.00 0.00 C ATOM 603 C ILE A 43 -1.939 4.040 -2.576 1.00 0.00 C ATOM 604 O ILE A 43 -0.870 4.114 -3.180 1.00 0.00 O ATOM 605 CB ILE A 43 -3.594 2.097 -2.356 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.758 0.689 -1.778 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.618 2.095 -3.886 1.00 0.00 C ATOM 608 CD1 ILE A 43 -5.162 0.146 -2.049 1.00 0.00 C ATOM 0 H ILE A 43 -3.345 2.792 -0.001 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.521 2.041 -1.997 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.449 2.684 -2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.015 0.023 -2.217 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.573 0.709 -0.704 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.533 1.617 -4.235 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.582 3.121 -4.252 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.756 1.545 -4.263 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -5.252 -0.855 -1.628 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.901 0.801 -1.588 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -5.335 0.105 -3.124 1.00 0.00 H new ATOM 620 N ASN A 44 -2.834 5.014 -2.512 1.00 0.00 N ATOM 621 CA ASN A 44 -2.605 6.286 -3.176 1.00 0.00 C ATOM 622 C ASN A 44 -1.178 6.757 -2.887 1.00 0.00 C ATOM 623 O ASN A 44 -0.499 7.272 -3.774 1.00 0.00 O ATOM 624 CB ASN A 44 -3.569 7.357 -2.663 1.00 0.00 C ATOM 625 CG ASN A 44 -3.219 8.731 -3.238 1.00 0.00 C ATOM 626 OD1 ASN A 44 -3.532 9.057 -4.371 1.00 0.00 O ATOM 627 ND2 ASN A 44 -2.554 9.517 -2.396 1.00 0.00 N ATOM 0 H ASN A 44 -3.720 4.948 -2.010 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.763 6.142 -4.245 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.590 7.093 -2.938 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.531 7.394 -1.574 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.275 10.454 -2.686 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.323 9.182 -1.461 1.00 0.00 H new ATOM 634 N SER A 45 -0.766 6.564 -1.643 1.00 0.00 N ATOM 635 CA SER A 45 0.568 6.962 -1.226 1.00 0.00 C ATOM 636 C SER A 45 1.619 6.178 -2.014 1.00 0.00 C ATOM 637 O SER A 45 2.510 6.767 -2.624 1.00 0.00 O ATOM 638 CB SER A 45 0.762 6.749 0.276 1.00 0.00 C ATOM 639 OG SER A 45 1.932 7.402 0.762 1.00 0.00 O ATOM 0 H SER A 45 -1.332 6.137 -0.910 1.00 0.00 H new ATOM 0 HA SER A 45 0.688 8.025 -1.433 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.111 7.124 0.811 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.830 5.681 0.485 1.00 0.00 H new ATOM 0 HG SER A 45 2.019 7.243 1.725 1.00 0.00 H new ATOM 645 N LEU A 46 1.480 4.861 -1.976 1.00 0.00 N ATOM 646 CA LEU A 46 2.406 3.990 -2.679 1.00 0.00 C ATOM 647 C LEU A 46 2.391 4.334 -4.170 1.00 0.00 C ATOM 648 O LEU A 46 3.442 4.557 -4.770 1.00 0.00 O ATOM 649 CB LEU A 46 2.091 2.522 -2.384 1.00 0.00 C ATOM 650 CG LEU A 46 2.379 2.048 -0.958 1.00 0.00 C ATOM 651 CD1 LEU A 46 1.337 1.027 -0.498 1.00 0.00 C ATOM 652 CD2 LEU A 46 3.805 1.507 -0.838 1.00 0.00 C ATOM 0 H LEU A 46 0.740 4.376 -1.469 1.00 0.00 H new ATOM 0 HA LEU A 46 3.424 4.151 -2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.037 2.347 -2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.663 1.902 -3.074 1.00 0.00 H new ATOM 0 HG LEU A 46 2.303 2.907 -0.291 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.565 0.707 0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.347 1.482 -0.521 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.355 0.164 -1.163 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.984 1.177 0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.933 0.665 -1.519 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.515 2.293 -1.095 1.00 0.00 H new ATOM 664 N LEU A 47 1.188 4.366 -4.725 1.00 0.00 N ATOM 665 CA LEU A 47 1.023 4.679 -6.135 1.00 0.00 C ATOM 666 C LEU A 47 1.953 5.835 -6.509 1.00 0.00 C ATOM 667 O LEU A 47 2.850 5.672 -7.334 1.00 0.00 O ATOM 668 CB LEU A 47 -0.449 4.946 -6.455 1.00 0.00 C ATOM 669 CG LEU A 47 -1.132 3.928 -7.371 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.550 4.378 -7.729 1.00 0.00 C ATOM 671 CD2 LEU A 47 -0.285 3.657 -8.616 1.00 0.00 C ATOM 0 H LEU A 47 0.319 4.181 -4.224 1.00 0.00 H new ATOM 0 HA LEU A 47 1.310 3.827 -6.751 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.002 4.989 -5.517 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.527 5.930 -6.917 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.220 2.986 -6.830 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.013 3.637 -8.381 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.140 4.480 -6.818 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.508 5.338 -8.243 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.793 2.930 -9.250 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.144 4.586 -9.169 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.686 3.262 -8.317 1.00 0.00 H new ATOM 683 N GLN A 48 1.707 6.976 -5.883 1.00 0.00 N ATOM 684 CA GLN A 48 2.512 8.159 -6.140 1.00 0.00 C ATOM 685 C GLN A 48 3.989 7.864 -5.873 1.00 0.00 C ATOM 686 O GLN A 48 4.822 7.986 -6.770 1.00 0.00 O ATOM 687 CB GLN A 48 2.029 9.344 -5.301 1.00 0.00 C ATOM 688 CG GLN A 48 1.457 10.449 -6.191 1.00 0.00 C ATOM 689 CD GLN A 48 2.423 11.632 -6.284 1.00 0.00 C ATOM 690 OE1 GLN A 48 3.289 11.694 -7.141 1.00 0.00 O ATOM 691 NE2 GLN A 48 2.227 12.565 -5.356 1.00 0.00 N ATOM 0 H GLN A 48 0.962 7.107 -5.199 1.00 0.00 H new ATOM 0 HA GLN A 48 2.400 8.430 -7.190 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.268 9.009 -4.596 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.857 9.739 -4.712 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.263 10.054 -7.188 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.501 10.786 -5.790 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.483 12.451 -4.667 1.00 0.00 H new ATOM 0 HE22 GLN A 48 2.820 13.394 -5.333 1.00 0.00 H new