USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 369 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 16 THR OG1 : rot -103:sc= -1.27! USER MOD Set 1.2: A 24 GLN :FLIP amide:sc= -1.7 F(o=-4.1!,f=-3) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc=0.000435 USER MOD Single : A 11 GLN : amide:sc= -0.417 K(o=-0.42,f=-2.7) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0381) USER MOD Single : A 19 SER OG : rot 81:sc= 0.305 USER MOD Single : A 21 SER OG : rot 180:sc= -0.215 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.0282 F(o=-1.1!,f=-0.028) USER MOD Single : A 27 GLN : amide:sc= -1.58! C(o=-1.6!,f=-6.7!) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.723 F(o=-1.9!,f=-0.72) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 34 LYS NZ :NH3+ 170:sc= -0.0249 (180deg=-0.157) USER MOD Single : A 35 SER OG : rot -68:sc= 1.11 USER MOD Single : A 36 ASN : amide:sc= 0.555 K(o=0.56,f=-4.7!) USER MOD Single : A 38 GLN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD Single : A 40 MET CE :methyl -178:sc= -0.272 (180deg=-0.292) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.0341 X(o=-0.034,f=-0.076) USER MOD Single : A 48 THR OG1 : rot -74:sc= 0.289 USER MOD ----------------------------------------------------------------- ATOM 66 N ILE A 5 -4.320 12.729 1.391 1.00 0.00 N ATOM 67 CA ILE A 5 -4.871 11.422 1.063 1.00 0.00 C ATOM 68 C ILE A 5 -6.217 11.237 1.756 1.00 0.00 C ATOM 69 O ILE A 5 -6.318 11.380 2.978 1.00 0.00 O ATOM 70 CB ILE A 5 -3.911 10.285 1.474 1.00 0.00 C ATOM 71 CG1 ILE A 5 -2.526 10.515 0.859 1.00 0.00 C ATOM 72 CG2 ILE A 5 -4.470 8.936 1.036 1.00 0.00 C ATOM 73 CD1 ILE A 5 -1.491 9.495 1.282 1.00 0.00 C ATOM 0 HA ILE A 5 -5.006 11.376 -0.018 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.814 10.283 2.560 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -2.614 10.500 -0.227 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.177 11.510 1.136 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.783 8.144 1.332 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.438 8.772 1.509 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.590 8.926 -0.047 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.538 9.725 0.806 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.372 9.525 2.365 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.817 8.500 0.980 1.00 0.00 H new ATOM 85 N SER A 6 -7.242 10.924 0.969 1.00 0.00 N ATOM 86 CA SER A 6 -8.608 10.857 1.469 1.00 0.00 C ATOM 87 C SER A 6 -8.775 9.730 2.490 1.00 0.00 C ATOM 88 O SER A 6 -8.634 8.550 2.161 1.00 0.00 O ATOM 89 CB SER A 6 -9.579 10.660 0.302 1.00 0.00 C ATOM 90 OG SER A 6 -9.461 11.709 -0.649 1.00 0.00 O ATOM 0 H SER A 6 -7.149 10.712 -0.024 1.00 0.00 H new ATOM 0 HA SER A 6 -8.831 11.798 1.972 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.381 9.704 -0.182 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.601 10.621 0.679 1.00 0.00 H new ATOM 0 HG SER A 6 -10.091 11.557 -1.384 1.00 0.00 H new ATOM 96 N PRO A 7 -9.109 10.091 3.742 1.00 0.00 N ATOM 97 CA PRO A 7 -9.278 9.125 4.831 1.00 0.00 C ATOM 98 C PRO A 7 -10.438 8.172 4.579 1.00 0.00 C ATOM 99 O PRO A 7 -10.455 7.058 5.095 1.00 0.00 O ATOM 100 CB PRO A 7 -9.558 9.999 6.059 1.00 0.00 C ATOM 101 CG PRO A 7 -10.042 11.293 5.509 1.00 0.00 C ATOM 102 CD PRO A 7 -9.335 11.473 4.197 1.00 0.00 C ATOM 0 HA PRO A 7 -8.401 8.487 4.945 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.306 9.541 6.707 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.658 10.137 6.659 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.123 11.279 5.371 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.818 12.115 6.189 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.941 12.036 3.487 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.397 12.016 4.316 1.00 0.00 H new ATOM 110 N SER A 8 -11.401 8.613 3.777 1.00 0.00 N ATOM 111 CA SER A 8 -12.543 7.785 3.420 1.00 0.00 C ATOM 112 C SER A 8 -12.078 6.521 2.698 1.00 0.00 C ATOM 113 O SER A 8 -12.532 5.415 2.992 1.00 0.00 O ATOM 114 CB SER A 8 -13.497 8.580 2.529 1.00 0.00 C ATOM 115 OG SER A 8 -13.733 9.868 3.070 1.00 0.00 O ATOM 0 H SER A 8 -11.411 9.544 3.361 1.00 0.00 H new ATOM 0 HA SER A 8 -13.065 7.491 4.330 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.075 8.672 1.528 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.441 8.044 2.429 1.00 0.00 H new ATOM 0 HG SER A 8 -14.344 10.362 2.485 1.00 0.00 H new ATOM 121 N ALA A 9 -11.153 6.697 1.761 1.00 0.00 N ATOM 122 CA ALA A 9 -10.598 5.577 1.016 1.00 0.00 C ATOM 123 C ALA A 9 -9.707 4.729 1.913 1.00 0.00 C ATOM 124 O ALA A 9 -9.722 3.502 1.842 1.00 0.00 O ATOM 125 CB ALA A 9 -9.818 6.081 -0.190 1.00 0.00 C ATOM 0 H ALA A 9 -10.772 7.607 1.500 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.419 4.954 0.662 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -9.408 5.233 -0.739 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.482 6.648 -0.842 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.004 6.724 0.146 1.00 0.00 H new ATOM 131 N LEU A 10 -8.950 5.401 2.773 1.00 0.00 N ATOM 132 CA LEU A 10 -8.015 4.731 3.669 1.00 0.00 C ATOM 133 C LEU A 10 -8.747 3.853 4.678 1.00 0.00 C ATOM 134 O LEU A 10 -8.379 2.703 4.882 1.00 0.00 O ATOM 135 CB LEU A 10 -7.156 5.760 4.409 1.00 0.00 C ATOM 136 CG LEU A 10 -6.244 6.607 3.523 1.00 0.00 C ATOM 137 CD1 LEU A 10 -5.484 7.618 4.366 1.00 0.00 C ATOM 138 CD2 LEU A 10 -5.279 5.721 2.752 1.00 0.00 C ATOM 0 H LEU A 10 -8.966 6.416 2.869 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.373 4.094 3.061 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.815 6.426 4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.540 5.236 5.140 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.860 7.148 2.805 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.838 8.215 3.723 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.192 8.271 4.877 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.877 7.093 5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.637 6.341 2.126 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.665 5.155 3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.842 5.031 2.123 1.00 0.00 H new ATOM 150 N GLN A 11 -9.792 4.395 5.287 1.00 0.00 N ATOM 151 CA GLN A 11 -10.523 3.689 6.334 1.00 0.00 C ATOM 152 C GLN A 11 -11.210 2.451 5.772 1.00 0.00 C ATOM 153 O GLN A 11 -11.241 1.397 6.407 1.00 0.00 O ATOM 154 CB GLN A 11 -11.534 4.635 6.999 1.00 0.00 C ATOM 155 CG GLN A 11 -12.708 5.038 6.118 1.00 0.00 C ATOM 156 CD GLN A 11 -14.002 4.360 6.522 1.00 0.00 C ATOM 157 OE1 GLN A 11 -13.995 3.260 7.068 1.00 0.00 O ATOM 158 NE2 GLN A 11 -15.125 5.005 6.246 1.00 0.00 N ATOM 0 H GLN A 11 -10.155 5.324 5.074 1.00 0.00 H new ATOM 0 HA GLN A 11 -9.816 3.355 7.094 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -11.921 4.156 7.898 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -11.011 5.537 7.318 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -12.839 6.119 6.166 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.481 4.790 5.081 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -15.091 5.917 5.792 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -16.025 4.589 6.488 1.00 0.00 H new ATOM 167 N ASP A 12 -11.737 2.583 4.566 1.00 0.00 N ATOM 168 CA ASP A 12 -12.375 1.464 3.882 1.00 0.00 C ATOM 169 C ASP A 12 -11.325 0.437 3.461 1.00 0.00 C ATOM 170 O ASP A 12 -11.595 -0.766 3.403 1.00 0.00 O ATOM 171 CB ASP A 12 -13.161 1.954 2.666 1.00 0.00 C ATOM 172 CG ASP A 12 -13.950 0.846 1.995 1.00 0.00 C ATOM 173 OD1 ASP A 12 -14.904 0.328 2.609 1.00 0.00 O ATOM 174 OD2 ASP A 12 -13.626 0.498 0.840 1.00 0.00 O ATOM 0 H ASP A 12 -11.737 3.455 4.037 1.00 0.00 H new ATOM 0 HA ASP A 12 -13.073 0.989 4.571 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -13.844 2.745 2.975 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -12.471 2.392 1.945 1.00 0.00 H new ATOM 179 N LEU A 13 -10.123 0.924 3.173 1.00 0.00 N ATOM 180 CA LEU A 13 -8.990 0.064 2.860 1.00 0.00 C ATOM 181 C LEU A 13 -8.616 -0.777 4.079 1.00 0.00 C ATOM 182 O LEU A 13 -8.308 -1.962 3.962 1.00 0.00 O ATOM 183 CB LEU A 13 -7.797 0.914 2.417 1.00 0.00 C ATOM 184 CG LEU A 13 -6.546 0.135 2.024 1.00 0.00 C ATOM 185 CD1 LEU A 13 -6.807 -0.687 0.773 1.00 0.00 C ATOM 186 CD2 LEU A 13 -5.377 1.084 1.810 1.00 0.00 C ATOM 0 H LEU A 13 -9.908 1.921 3.150 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.267 -0.606 2.046 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.104 1.526 1.569 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.539 1.597 3.226 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.290 -0.547 2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.905 -1.237 0.505 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.618 -1.390 0.962 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.085 -0.024 -0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.492 0.513 1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.621 1.788 1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.179 1.631 2.732 1.00 0.00 H new ATOM 198 N LEU A 14 -8.653 -0.156 5.252 1.00 0.00 N ATOM 199 CA LEU A 14 -8.360 -0.853 6.499 1.00 0.00 C ATOM 200 C LEU A 14 -9.403 -1.922 6.749 1.00 0.00 C ATOM 201 O LEU A 14 -9.094 -2.999 7.243 1.00 0.00 O ATOM 202 CB LEU A 14 -8.354 0.121 7.675 1.00 0.00 C ATOM 203 CG LEU A 14 -7.681 1.454 7.393 1.00 0.00 C ATOM 204 CD1 LEU A 14 -7.864 2.405 8.563 1.00 0.00 C ATOM 205 CD2 LEU A 14 -6.203 1.260 7.092 1.00 0.00 C ATOM 0 H LEU A 14 -8.884 0.831 5.366 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.374 -1.309 6.410 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.384 0.307 7.980 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.852 -0.353 8.519 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.154 1.893 6.515 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.375 3.353 8.341 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.927 2.576 8.730 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.421 1.969 9.459 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.742 2.228 6.893 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.715 0.795 7.949 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.091 0.618 6.218 1.00 0.00 H new ATOM 217 N ARG A 15 -10.642 -1.606 6.391 1.00 0.00 N ATOM 218 CA ARG A 15 -11.760 -2.537 6.564 1.00 0.00 C ATOM 219 C ARG A 15 -11.479 -3.873 5.888 1.00 0.00 C ATOM 220 O ARG A 15 -11.589 -4.937 6.502 1.00 0.00 O ATOM 221 CB ARG A 15 -13.029 -1.974 5.925 1.00 0.00 C ATOM 222 CG ARG A 15 -13.690 -0.833 6.673 1.00 0.00 C ATOM 223 CD ARG A 15 -14.901 -0.339 5.895 1.00 0.00 C ATOM 224 NE ARG A 15 -15.626 0.730 6.579 1.00 0.00 N ATOM 225 CZ ARG A 15 -16.423 1.595 5.952 1.00 0.00 C ATOM 226 NH1 ARG A 15 -16.521 1.566 4.628 1.00 0.00 N ATOM 227 NH2 ARG A 15 -17.103 2.505 6.645 1.00 0.00 N ATOM 0 H ARG A 15 -10.902 -0.711 5.978 1.00 0.00 H new ATOM 0 HA ARG A 15 -11.888 -2.676 7.637 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -12.786 -1.632 4.919 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -13.752 -2.783 5.821 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -13.995 -1.165 7.665 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -12.980 -0.018 6.814 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -14.576 0.018 4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -15.578 -1.175 5.720 1.00 0.00 H new ATOM 0 HE ARG A 15 -15.516 0.819 7.589 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -15.987 0.882 4.092 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.131 2.227 4.147 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -17.016 2.543 7.661 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -17.712 3.165 6.161 1.00 0.00 H new ATOM 241 N THR A 16 -11.105 -3.798 4.621 1.00 0.00 N ATOM 242 CA THR A 16 -10.872 -4.988 3.822 1.00 0.00 C ATOM 243 C THR A 16 -9.565 -5.677 4.225 1.00 0.00 C ATOM 244 O THR A 16 -9.488 -6.904 4.271 1.00 0.00 O ATOM 245 CB THR A 16 -10.915 -4.666 2.308 1.00 0.00 C ATOM 246 OG1 THR A 16 -10.798 -5.857 1.530 1.00 0.00 O ATOM 247 CG2 THR A 16 -9.830 -3.687 1.918 1.00 0.00 C ATOM 0 H THR A 16 -10.956 -2.921 4.123 1.00 0.00 H new ATOM 0 HA THR A 16 -11.681 -5.690 4.022 1.00 0.00 H new ATOM 0 HB THR A 16 -11.881 -4.204 2.104 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.890 -5.922 1.167 1.00 0.00 H new ATOM 0 HG21 THR A 16 -9.890 -3.484 0.849 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.962 -2.758 2.472 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.854 -4.113 2.152 1.00 0.00 H new ATOM 255 N LEU A 17 -8.548 -4.877 4.536 1.00 0.00 N ATOM 256 CA LEU A 17 -7.240 -5.397 4.922 1.00 0.00 C ATOM 257 C LEU A 17 -7.309 -6.077 6.290 1.00 0.00 C ATOM 258 O LEU A 17 -6.589 -7.040 6.554 1.00 0.00 O ATOM 259 CB LEU A 17 -6.216 -4.251 4.924 1.00 0.00 C ATOM 260 CG LEU A 17 -4.761 -4.636 5.218 1.00 0.00 C ATOM 261 CD1 LEU A 17 -3.816 -3.681 4.506 1.00 0.00 C ATOM 262 CD2 LEU A 17 -4.488 -4.609 6.717 1.00 0.00 C ATOM 0 H LEU A 17 -8.606 -3.859 4.528 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.925 -6.150 4.199 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.250 -3.761 3.951 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.530 -3.514 5.663 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.594 -5.649 4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.785 -3.962 4.721 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.990 -3.731 3.431 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.995 -2.664 4.855 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.450 -4.885 6.903 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.671 -3.606 7.102 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.147 -5.317 7.220 1.00 0.00 H new ATOM 274 N LYS A 18 -8.190 -5.572 7.150 1.00 0.00 N ATOM 275 CA LYS A 18 -8.364 -6.116 8.491 1.00 0.00 C ATOM 276 C LYS A 18 -9.075 -7.466 8.434 1.00 0.00 C ATOM 277 O LYS A 18 -9.061 -8.235 9.396 1.00 0.00 O ATOM 278 CB LYS A 18 -9.158 -5.128 9.359 1.00 0.00 C ATOM 279 CG LYS A 18 -9.246 -5.513 10.830 1.00 0.00 C ATOM 280 CD LYS A 18 -7.872 -5.562 11.480 1.00 0.00 C ATOM 281 CE LYS A 18 -7.176 -4.207 11.455 1.00 0.00 C ATOM 282 NZ LYS A 18 -7.875 -3.196 12.292 1.00 0.00 N ATOM 0 H LYS A 18 -8.798 -4.781 6.938 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.381 -6.267 8.938 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.698 -4.143 9.281 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.168 -5.041 8.958 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.873 -4.794 11.358 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.728 -6.486 10.924 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.972 -5.899 12.512 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.253 -6.296 10.964 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.151 -4.321 11.808 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.121 -3.849 10.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.303 -2.329 12.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.801 -2.978 11.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.010 -3.573 13.252 1.00 0.00 H new ATOM 296 N SER A 19 -9.713 -7.739 7.307 1.00 0.00 N ATOM 297 CA SER A 19 -10.398 -9.002 7.105 1.00 0.00 C ATOM 298 C SER A 19 -9.548 -9.923 6.227 1.00 0.00 C ATOM 299 O SER A 19 -9.505 -9.773 5.005 1.00 0.00 O ATOM 300 CB SER A 19 -11.765 -8.745 6.474 1.00 0.00 C ATOM 301 OG SER A 19 -12.494 -7.788 7.234 1.00 0.00 O ATOM 0 H SER A 19 -9.770 -7.098 6.516 1.00 0.00 H new ATOM 0 HA SER A 19 -10.548 -9.497 8.065 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.639 -8.387 5.452 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.327 -9.677 6.418 1.00 0.00 H new ATOM 0 HG SER A 19 -12.197 -6.885 6.995 1.00 0.00 H new ATOM 307 N PRO A 20 -8.854 -10.888 6.840 1.00 0.00 N ATOM 308 CA PRO A 20 -7.892 -11.734 6.147 1.00 0.00 C ATOM 309 C PRO A 20 -8.547 -12.812 5.301 1.00 0.00 C ATOM 310 O PRO A 20 -8.689 -13.961 5.718 1.00 0.00 O ATOM 311 CB PRO A 20 -7.061 -12.361 7.280 1.00 0.00 C ATOM 312 CG PRO A 20 -7.557 -11.738 8.548 1.00 0.00 C ATOM 313 CD PRO A 20 -8.940 -11.233 8.260 1.00 0.00 C ATOM 0 HA PRO A 20 -7.297 -11.155 5.440 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.186 -13.444 7.302 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.998 -12.165 7.139 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.571 -12.466 9.359 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.904 -10.924 8.862 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.698 -11.993 8.449 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.194 -10.369 8.874 1.00 0.00 H new ATOM 321 N SER A 21 -8.966 -12.415 4.120 1.00 0.00 N ATOM 322 CA SER A 21 -9.399 -13.343 3.104 1.00 0.00 C ATOM 323 C SER A 21 -8.705 -12.964 1.811 1.00 0.00 C ATOM 324 O SER A 21 -8.696 -11.788 1.446 1.00 0.00 O ATOM 325 CB SER A 21 -10.919 -13.299 2.945 1.00 0.00 C ATOM 326 OG SER A 21 -11.378 -14.321 2.075 1.00 0.00 O ATOM 0 H SER A 21 -9.015 -11.436 3.838 1.00 0.00 H new ATOM 0 HA SER A 21 -9.138 -14.364 3.384 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.392 -13.410 3.921 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.218 -12.326 2.555 1.00 0.00 H new ATOM 0 HG SER A 21 -12.353 -14.268 1.995 1.00 0.00 H new ATOM 332 N SER A 22 -8.117 -13.950 1.142 1.00 0.00 N ATOM 333 CA SER A 22 -7.268 -13.717 -0.026 1.00 0.00 C ATOM 334 C SER A 22 -7.864 -12.691 -1.005 1.00 0.00 C ATOM 335 O SER A 22 -7.181 -11.730 -1.366 1.00 0.00 O ATOM 336 CB SER A 22 -6.975 -15.043 -0.744 1.00 0.00 C ATOM 337 OG SER A 22 -5.935 -14.895 -1.697 1.00 0.00 O ATOM 0 H SER A 22 -8.214 -14.934 1.392 1.00 0.00 H new ATOM 0 HA SER A 22 -6.335 -13.290 0.341 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.695 -15.801 -0.012 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.878 -15.397 -1.241 1.00 0.00 H new ATOM 0 HG SER A 22 -5.769 -15.755 -2.137 1.00 0.00 H new ATOM 343 N PRO A 23 -9.135 -12.846 -1.448 1.00 0.00 N ATOM 344 CA PRO A 23 -9.723 -11.922 -2.422 1.00 0.00 C ATOM 345 C PRO A 23 -9.820 -10.479 -1.916 1.00 0.00 C ATOM 346 O PRO A 23 -9.422 -9.549 -2.612 1.00 0.00 O ATOM 347 CB PRO A 23 -11.130 -12.483 -2.660 1.00 0.00 C ATOM 348 CG PRO A 23 -11.067 -13.899 -2.207 1.00 0.00 C ATOM 349 CD PRO A 23 -10.076 -13.923 -1.082 1.00 0.00 C ATOM 0 HA PRO A 23 -9.105 -11.864 -3.318 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.878 -11.923 -2.098 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.407 -12.418 -3.712 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -12.045 -14.247 -1.874 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.754 -14.556 -3.018 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -10.552 -13.734 -0.120 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.575 -14.888 -1.005 1.00 0.00 H new ATOM 357 N GLN A 24 -10.323 -10.275 -0.703 1.00 0.00 N ATOM 358 CA GLN A 24 -10.478 -8.915 -0.204 1.00 0.00 C ATOM 359 C GLN A 24 -9.136 -8.321 0.215 1.00 0.00 C ATOM 360 O GLN A 24 -8.878 -7.132 0.022 1.00 0.00 O ATOM 361 CB GLN A 24 -11.515 -8.822 0.921 1.00 0.00 C ATOM 362 CG GLN A 24 -11.272 -9.740 2.104 1.00 0.00 C ATOM 363 CD GLN A 24 -12.337 -9.571 3.170 1.00 0.00 C ATOM 364 OE1 GLN A 24 -12.633 -10.638 3.892 1.00 0.00 O flip ATOM 365 NE2 GLN A 24 -12.894 -8.486 3.340 1.00 0.00 N flip ATOM 0 H GLN A 24 -10.622 -11.011 -0.064 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.861 -8.315 -1.030 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.546 -7.793 1.281 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -12.498 -9.044 0.506 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.257 -10.776 1.765 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.292 -9.531 2.532 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.638 -7.685 2.762 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.611 -8.388 4.058 1.00 0.00 H new ATOM 374 N GLN A 25 -8.281 -9.149 0.785 1.00 0.00 N ATOM 375 CA GLN A 25 -7.003 -8.682 1.281 1.00 0.00 C ATOM 376 C GLN A 25 -6.052 -8.359 0.128 1.00 0.00 C ATOM 377 O GLN A 25 -5.533 -7.254 0.036 1.00 0.00 O ATOM 378 CB GLN A 25 -6.388 -9.718 2.218 1.00 0.00 C ATOM 379 CG GLN A 25 -5.355 -9.133 3.162 1.00 0.00 C ATOM 380 CD GLN A 25 -4.877 -10.135 4.192 1.00 0.00 C ATOM 381 OE1 GLN A 25 -4.819 -11.336 3.929 1.00 0.00 O ATOM 382 NE2 GLN A 25 -4.556 -9.654 5.381 1.00 0.00 N ATOM 0 H GLN A 25 -8.449 -10.147 0.915 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.169 -7.763 1.843 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.181 -10.186 2.802 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.923 -10.505 1.624 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.502 -8.775 2.585 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.781 -8.269 3.671 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.618 -8.652 5.559 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.247 -10.285 6.120 1.00 0.00 H new ATOM 391 N GLN A 26 -5.818 -9.323 -0.751 1.00 0.00 N ATOM 392 CA GLN A 26 -4.882 -9.127 -1.838 1.00 0.00 C ATOM 393 C GLN A 26 -5.479 -8.297 -2.980 1.00 0.00 C ATOM 394 O GLN A 26 -4.925 -7.268 -3.364 1.00 0.00 O ATOM 395 CB GLN A 26 -4.431 -10.493 -2.358 1.00 0.00 C ATOM 396 CG GLN A 26 -3.661 -10.422 -3.660 1.00 0.00 C ATOM 397 CD GLN A 26 -3.311 -11.789 -4.219 1.00 0.00 C ATOM 398 OE1 GLN A 26 -4.165 -12.770 -3.980 1.00 0.00 O flip ATOM 399 NE2 GLN A 26 -2.281 -11.960 -4.869 1.00 0.00 N flip ATOM 0 H GLN A 26 -6.262 -10.241 -0.730 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.030 -8.567 -1.454 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.808 -10.972 -1.603 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.307 -11.127 -2.498 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.252 -9.876 -4.395 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.744 -9.855 -3.502 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.646 -11.179 -5.033 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.062 -12.883 -5.244 1.00 0.00 H new ATOM 408 N GLN A 27 -6.624 -8.738 -3.498 1.00 0.00 N ATOM 409 CA GLN A 27 -7.218 -8.125 -4.687 1.00 0.00 C ATOM 410 C GLN A 27 -7.826 -6.752 -4.400 1.00 0.00 C ATOM 411 O GLN A 27 -7.498 -5.769 -5.065 1.00 0.00 O ATOM 412 CB GLN A 27 -8.260 -9.064 -5.298 1.00 0.00 C ATOM 413 CG GLN A 27 -7.682 -10.415 -5.688 1.00 0.00 C ATOM 414 CD GLN A 27 -8.730 -11.383 -6.198 1.00 0.00 C ATOM 415 OE1 GLN A 27 -9.325 -12.133 -5.429 1.00 0.00 O ATOM 416 NE2 GLN A 27 -8.958 -11.378 -7.498 1.00 0.00 N ATOM 0 H GLN A 27 -7.159 -9.517 -3.114 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.414 -7.964 -5.405 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.070 -9.213 -4.584 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.695 -8.592 -6.179 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.924 -10.271 -6.457 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.181 -10.852 -4.824 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.443 -10.739 -8.104 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.650 -12.013 -7.897 1.00 0.00 H new ATOM 425 N GLN A 28 -8.702 -6.692 -3.401 1.00 0.00 N ATOM 426 CA GLN A 28 -9.445 -5.470 -3.097 1.00 0.00 C ATOM 427 C GLN A 28 -8.508 -4.345 -2.661 1.00 0.00 C ATOM 428 O GLN A 28 -8.632 -3.215 -3.135 1.00 0.00 O ATOM 429 CB GLN A 28 -10.494 -5.739 -2.013 1.00 0.00 C ATOM 430 CG GLN A 28 -11.338 -4.528 -1.646 1.00 0.00 C ATOM 431 CD GLN A 28 -12.207 -4.047 -2.791 1.00 0.00 C ATOM 432 OE1 GLN A 28 -12.486 -2.755 -2.820 1.00 0.00 O flip ATOM 433 NE2 GLN A 28 -12.635 -4.829 -3.636 1.00 0.00 N flip ATOM 0 H GLN A 28 -8.916 -7.477 -2.786 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.952 -5.151 -4.008 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.154 -6.538 -2.352 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -9.989 -6.101 -1.117 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.972 -4.777 -0.795 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.682 -3.717 -1.328 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.398 -5.820 -3.581 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.227 -4.488 -4.393 1.00 0.00 H new ATOM 442 N VAL A 29 -7.569 -4.655 -1.773 1.00 0.00 N ATOM 443 CA VAL A 29 -6.608 -3.660 -1.303 1.00 0.00 C ATOM 444 C VAL A 29 -5.796 -3.099 -2.464 1.00 0.00 C ATOM 445 O VAL A 29 -5.605 -1.888 -2.569 1.00 0.00 O ATOM 446 CB VAL A 29 -5.652 -4.240 -0.234 1.00 0.00 C ATOM 447 CG1 VAL A 29 -4.494 -3.288 0.055 1.00 0.00 C ATOM 448 CG2 VAL A 29 -6.416 -4.534 1.046 1.00 0.00 C ATOM 0 H VAL A 29 -7.452 -5.583 -1.365 1.00 0.00 H new ATOM 0 HA VAL A 29 -7.184 -2.856 -0.844 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.235 -5.167 -0.626 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.842 -3.727 0.810 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.926 -3.118 -0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.886 -2.339 0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.733 -4.942 1.792 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.859 -3.613 1.425 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -7.204 -5.258 0.841 1.00 0.00 H new ATOM 458 N LEU A 30 -5.347 -3.985 -3.348 1.00 0.00 N ATOM 459 CA LEU A 30 -4.554 -3.587 -4.503 1.00 0.00 C ATOM 460 C LEU A 30 -5.320 -2.586 -5.366 1.00 0.00 C ATOM 461 O LEU A 30 -4.775 -1.561 -5.781 1.00 0.00 O ATOM 462 CB LEU A 30 -4.177 -4.820 -5.330 1.00 0.00 C ATOM 463 CG LEU A 30 -3.269 -4.561 -6.534 1.00 0.00 C ATOM 464 CD1 LEU A 30 -1.904 -4.068 -6.079 1.00 0.00 C ATOM 465 CD2 LEU A 30 -3.133 -5.822 -7.375 1.00 0.00 C ATOM 0 H LEU A 30 -5.521 -4.988 -3.284 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.643 -3.105 -4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.684 -5.537 -4.674 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.094 -5.291 -5.685 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.723 -3.784 -7.149 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.273 -3.890 -6.950 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.020 -3.140 -5.519 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.439 -4.820 -5.442 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.484 -5.622 -8.228 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.701 -6.619 -6.769 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.116 -6.130 -7.731 1.00 0.00 H new ATOM 477 N ASN A 31 -6.591 -2.880 -5.618 1.00 0.00 N ATOM 478 CA ASN A 31 -7.423 -2.016 -6.448 1.00 0.00 C ATOM 479 C ASN A 31 -7.689 -0.676 -5.757 1.00 0.00 C ATOM 480 O ASN A 31 -7.585 0.381 -6.383 1.00 0.00 O ATOM 481 CB ASN A 31 -8.745 -2.707 -6.790 1.00 0.00 C ATOM 482 CG ASN A 31 -9.558 -1.928 -7.809 1.00 0.00 C ATOM 483 OD1 ASN A 31 -9.007 -1.239 -8.670 1.00 0.00 O ATOM 484 ND2 ASN A 31 -10.872 -2.041 -7.731 1.00 0.00 N ATOM 0 H ASN A 31 -7.067 -3.708 -5.260 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.881 -1.820 -7.373 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.541 -3.705 -7.178 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.332 -2.833 -5.880 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.467 -1.549 -8.398 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.292 -2.621 -7.004 1.00 0.00 H new ATOM 491 N ILE A 32 -8.022 -0.718 -4.465 1.00 0.00 N ATOM 492 CA ILE A 32 -8.251 0.506 -3.701 1.00 0.00 C ATOM 493 C ILE A 32 -6.996 1.368 -3.709 1.00 0.00 C ATOM 494 O ILE A 32 -7.065 2.582 -3.909 1.00 0.00 O ATOM 495 CB ILE A 32 -8.651 0.223 -2.231 1.00 0.00 C ATOM 496 CG1 ILE A 32 -9.945 -0.594 -2.168 1.00 0.00 C ATOM 497 CG2 ILE A 32 -8.813 1.534 -1.464 1.00 0.00 C ATOM 498 CD1 ILE A 32 -10.369 -0.952 -0.760 1.00 0.00 C ATOM 0 H ILE A 32 -8.138 -1.579 -3.931 1.00 0.00 H new ATOM 0 HA ILE A 32 -9.079 1.026 -4.183 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.856 -0.359 -1.766 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -10.745 -0.029 -2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -9.814 -1.511 -2.743 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.094 1.320 -0.433 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.871 2.082 -1.477 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.590 2.137 -1.934 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.293 -1.530 -0.794 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.587 -1.544 -0.284 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.533 -0.040 -0.186 1.00 0.00 H new ATOM 510 N LEU A 33 -5.846 0.719 -3.529 1.00 0.00 N ATOM 511 CA LEU A 33 -4.562 1.406 -3.488 1.00 0.00 C ATOM 512 C LEU A 33 -4.332 2.257 -4.735 1.00 0.00 C ATOM 513 O LEU A 33 -3.679 3.283 -4.672 1.00 0.00 O ATOM 514 CB LEU A 33 -3.408 0.418 -3.280 1.00 0.00 C ATOM 515 CG LEU A 33 -3.192 -0.062 -1.836 1.00 0.00 C ATOM 516 CD1 LEU A 33 -2.154 -1.173 -1.806 1.00 0.00 C ATOM 517 CD2 LEU A 33 -2.755 1.088 -0.925 1.00 0.00 C ATOM 0 H LEU A 33 -5.781 -0.292 -3.408 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.588 2.080 -2.632 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.583 -0.454 -3.911 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.487 0.885 -3.629 1.00 0.00 H new ATOM 0 HG LEU A 33 -4.142 -0.444 -1.463 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.008 -1.507 -0.779 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.499 -2.010 -2.414 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.210 -0.800 -2.204 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.611 0.714 0.089 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.819 1.508 -1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.523 1.861 -0.921 1.00 0.00 H new ATOM 529 N LYS A 34 -4.862 1.839 -5.866 1.00 0.00 N ATOM 530 CA LYS A 34 -4.646 2.565 -7.112 1.00 0.00 C ATOM 531 C LYS A 34 -5.422 3.897 -7.164 1.00 0.00 C ATOM 532 O LYS A 34 -4.999 4.839 -7.829 1.00 0.00 O ATOM 533 CB LYS A 34 -5.011 1.655 -8.298 1.00 0.00 C ATOM 534 CG LYS A 34 -4.666 2.224 -9.668 1.00 0.00 C ATOM 535 CD LYS A 34 -5.808 3.043 -10.249 1.00 0.00 C ATOM 536 CE LYS A 34 -5.421 3.677 -11.574 1.00 0.00 C ATOM 537 NZ LYS A 34 -5.006 2.664 -12.581 1.00 0.00 N ATOM 0 H LYS A 34 -5.443 1.005 -5.954 1.00 0.00 H new ATOM 0 HA LYS A 34 -3.591 2.833 -7.171 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.499 0.701 -8.177 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.081 1.449 -8.264 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.776 2.849 -9.588 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.422 1.408 -10.348 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.680 2.404 -10.391 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.095 3.821 -9.542 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.265 4.248 -11.962 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.606 4.382 -11.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.914 3.118 -13.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.091 2.254 -12.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.722 1.911 -12.631 1.00 0.00 H new ATOM 551 N SER A 35 -6.537 3.987 -6.444 1.00 0.00 N ATOM 552 CA SER A 35 -7.473 5.104 -6.627 1.00 0.00 C ATOM 553 C SER A 35 -7.063 6.394 -5.891 1.00 0.00 C ATOM 554 O SER A 35 -7.390 7.493 -6.341 1.00 0.00 O ATOM 555 CB SER A 35 -8.880 4.683 -6.192 1.00 0.00 C ATOM 556 OG SER A 35 -8.915 4.299 -4.824 1.00 0.00 O ATOM 0 H SER A 35 -6.817 3.310 -5.734 1.00 0.00 H new ATOM 0 HA SER A 35 -7.455 5.342 -7.691 1.00 0.00 H new ATOM 0 HB2 SER A 35 -9.574 5.508 -6.356 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.219 3.853 -6.812 1.00 0.00 H new ATOM 0 HG SER A 35 -8.418 3.463 -4.706 1.00 0.00 H new ATOM 562 N ASN A 36 -6.334 6.267 -4.787 1.00 0.00 N ATOM 563 CA ASN A 36 -6.050 7.416 -3.901 1.00 0.00 C ATOM 564 C ASN A 36 -4.992 7.027 -2.863 1.00 0.00 C ATOM 565 O ASN A 36 -4.074 7.790 -2.575 1.00 0.00 O ATOM 566 CB ASN A 36 -7.330 7.900 -3.207 1.00 0.00 C ATOM 567 CG ASN A 36 -7.143 9.226 -2.496 1.00 0.00 C ATOM 568 OD1 ASN A 36 -6.786 9.273 -1.320 1.00 0.00 O ATOM 569 ND2 ASN A 36 -7.396 10.317 -3.202 1.00 0.00 N ATOM 0 H ASN A 36 -5.925 5.386 -4.475 1.00 0.00 H new ATOM 0 HA ASN A 36 -5.665 8.235 -4.508 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.125 7.998 -3.946 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -7.655 7.149 -2.487 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.297 11.237 -2.772 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.690 10.238 -4.175 1.00 0.00 H new ATOM 576 N PRO A 37 -5.127 5.813 -2.296 1.00 0.00 N ATOM 577 CA PRO A 37 -4.031 5.046 -1.675 1.00 0.00 C ATOM 578 C PRO A 37 -2.749 4.981 -2.521 1.00 0.00 C ATOM 579 O PRO A 37 -1.796 4.316 -2.126 1.00 0.00 O ATOM 580 CB PRO A 37 -4.647 3.682 -1.438 1.00 0.00 C ATOM 581 CG PRO A 37 -6.071 3.981 -1.165 1.00 0.00 C ATOM 582 CD PRO A 37 -6.421 5.104 -2.095 1.00 0.00 C ATOM 0 HA PRO A 37 -3.676 5.520 -0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -4.534 3.035 -2.308 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -4.177 3.171 -0.598 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -6.699 3.109 -1.347 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -6.221 4.270 -0.125 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -6.825 4.733 -3.037 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.175 5.762 -1.662 1.00 0.00 H new ATOM 590 N GLN A 38 -2.789 5.601 -3.717 1.00 0.00 N ATOM 591 CA GLN A 38 -1.708 5.618 -4.729 1.00 0.00 C ATOM 592 C GLN A 38 -0.332 5.889 -4.124 1.00 0.00 C ATOM 593 O GLN A 38 0.672 5.790 -4.809 1.00 0.00 O ATOM 594 CB GLN A 38 -2.002 6.670 -5.797 1.00 0.00 C ATOM 595 CG GLN A 38 -2.198 8.072 -5.246 1.00 0.00 C ATOM 596 CD GLN A 38 -2.527 9.079 -6.329 1.00 0.00 C ATOM 597 OE1 GLN A 38 -1.639 9.698 -6.910 1.00 0.00 O ATOM 598 NE2 GLN A 38 -3.810 9.248 -6.608 1.00 0.00 N ATOM 0 H GLN A 38 -3.609 6.127 -4.019 1.00 0.00 H new ATOM 0 HA GLN A 38 -1.683 4.622 -5.172 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.181 6.684 -6.514 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.898 6.377 -6.344 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.001 8.060 -4.509 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.292 8.385 -4.726 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -4.517 8.714 -6.102 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.092 9.912 -7.329 1.00 0.00 H new ATOM 607 N LEU A 39 -0.305 6.287 -2.871 1.00 0.00 N ATOM 608 CA LEU A 39 0.916 6.210 -2.060 1.00 0.00 C ATOM 609 C LEU A 39 1.578 4.830 -2.284 1.00 0.00 C ATOM 610 O LEU A 39 2.803 4.696 -2.252 1.00 0.00 O ATOM 611 CB LEU A 39 0.519 6.354 -0.579 1.00 0.00 C ATOM 612 CG LEU A 39 1.660 6.522 0.442 1.00 0.00 C ATOM 613 CD1 LEU A 39 2.306 5.188 0.785 1.00 0.00 C ATOM 614 CD2 LEU A 39 2.704 7.497 -0.077 1.00 0.00 C ATOM 0 H LEU A 39 -1.112 6.671 -2.379 1.00 0.00 H new ATOM 0 HA LEU A 39 1.615 6.998 -2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.144 7.214 -0.489 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.060 5.474 -0.297 1.00 0.00 H new ATOM 0 HG LEU A 39 1.225 6.926 1.356 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.106 5.346 1.508 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.558 4.521 1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.717 4.740 -0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.501 7.602 0.659 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.120 7.121 -1.012 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.240 8.468 -0.251 1.00 0.00 H new ATOM 626 N MET A 40 0.735 3.825 -2.533 1.00 0.00 N ATOM 627 CA MET A 40 1.162 2.470 -2.883 1.00 0.00 C ATOM 628 C MET A 40 2.096 2.481 -4.076 1.00 0.00 C ATOM 629 O MET A 40 2.962 1.629 -4.198 1.00 0.00 O ATOM 630 CB MET A 40 -0.064 1.627 -3.238 1.00 0.00 C ATOM 631 CG MET A 40 -0.713 1.989 -4.575 1.00 0.00 C ATOM 632 SD MET A 40 -0.146 0.980 -5.964 1.00 0.00 S ATOM 633 CE MET A 40 -0.944 -0.582 -5.599 1.00 0.00 C ATOM 0 H MET A 40 -0.279 3.932 -2.496 1.00 0.00 H new ATOM 0 HA MET A 40 1.686 2.050 -2.025 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.227 0.577 -3.261 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.806 1.735 -2.447 1.00 0.00 H new ATOM 0 HG2 MET A 40 -1.794 1.886 -4.482 1.00 0.00 H new ATOM 0 HG3 MET A 40 -0.510 3.037 -4.794 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.661 -1.320 -6.350 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.632 -0.929 -4.614 1.00 0.00 H new ATOM 0 HE3 MET A 40 -2.026 -0.449 -5.611 1.00 0.00 H new ATOM 643 N ALA A 41 1.898 3.443 -4.955 1.00 0.00 N ATOM 644 CA ALA A 41 2.719 3.558 -6.154 1.00 0.00 C ATOM 645 C ALA A 41 4.197 3.631 -5.781 1.00 0.00 C ATOM 646 O ALA A 41 5.036 2.973 -6.393 1.00 0.00 O ATOM 647 CB ALA A 41 2.297 4.771 -6.973 1.00 0.00 C ATOM 0 H ALA A 41 1.177 4.159 -4.866 1.00 0.00 H new ATOM 0 HA ALA A 41 2.570 2.670 -6.768 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.920 4.842 -7.865 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.253 4.666 -7.267 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.416 5.674 -6.374 1.00 0.00 H new ATOM 653 N ALA A 42 4.500 4.405 -4.743 1.00 0.00 N ATOM 654 CA ALA A 42 5.857 4.493 -4.222 1.00 0.00 C ATOM 655 C ALA A 42 6.261 3.181 -3.548 1.00 0.00 C ATOM 656 O ALA A 42 7.405 2.744 -3.650 1.00 0.00 O ATOM 657 CB ALA A 42 5.975 5.655 -3.246 1.00 0.00 C ATOM 0 H ALA A 42 3.821 4.981 -4.246 1.00 0.00 H new ATOM 0 HA ALA A 42 6.536 4.671 -5.056 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.995 5.708 -2.865 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.730 6.586 -3.757 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.285 5.504 -2.416 1.00 0.00 H new ATOM 663 N PHE A 43 5.300 2.566 -2.863 1.00 0.00 N ATOM 664 CA PHE A 43 5.502 1.285 -2.182 1.00 0.00 C ATOM 665 C PHE A 43 5.881 0.192 -3.187 1.00 0.00 C ATOM 666 O PHE A 43 6.803 -0.591 -2.954 1.00 0.00 O ATOM 667 CB PHE A 43 4.216 0.911 -1.423 1.00 0.00 C ATOM 668 CG PHE A 43 4.233 -0.437 -0.754 1.00 0.00 C ATOM 669 CD1 PHE A 43 5.324 -0.851 -0.007 1.00 0.00 C ATOM 670 CD2 PHE A 43 3.139 -1.284 -0.865 1.00 0.00 C ATOM 671 CE1 PHE A 43 5.327 -2.088 0.611 1.00 0.00 C ATOM 672 CE2 PHE A 43 3.136 -2.520 -0.250 1.00 0.00 C ATOM 673 CZ PHE A 43 4.230 -2.924 0.490 1.00 0.00 C ATOM 0 H PHE A 43 4.357 2.941 -2.763 1.00 0.00 H new ATOM 0 HA PHE A 43 6.324 1.377 -1.472 1.00 0.00 H new ATOM 0 HB2 PHE A 43 4.026 1.672 -0.666 1.00 0.00 H new ATOM 0 HB3 PHE A 43 3.380 0.941 -2.121 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.181 -0.201 0.094 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.279 -0.972 -1.440 1.00 0.00 H new ATOM 0 HE1 PHE A 43 6.185 -2.402 1.188 1.00 0.00 H new ATOM 0 HE2 PHE A 43 2.279 -3.170 -0.347 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.230 -3.890 0.973 1.00 0.00 H new ATOM 683 N ILE A 44 5.164 0.162 -4.303 1.00 0.00 N ATOM 684 CA ILE A 44 5.434 -0.780 -5.388 1.00 0.00 C ATOM 685 C ILE A 44 6.816 -0.538 -5.975 1.00 0.00 C ATOM 686 O ILE A 44 7.585 -1.473 -6.193 1.00 0.00 O ATOM 687 CB ILE A 44 4.369 -0.659 -6.509 1.00 0.00 C ATOM 688 CG1 ILE A 44 3.143 -1.517 -6.207 1.00 0.00 C ATOM 689 CG2 ILE A 44 4.936 -1.047 -7.871 1.00 0.00 C ATOM 690 CD1 ILE A 44 2.493 -1.260 -4.865 1.00 0.00 C ATOM 0 H ILE A 44 4.379 0.788 -4.484 1.00 0.00 H new ATOM 0 HA ILE A 44 5.391 -1.786 -4.970 1.00 0.00 H new ATOM 0 HB ILE A 44 4.070 0.389 -6.542 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.402 -1.352 -6.989 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.432 -2.567 -6.258 1.00 0.00 H new ATOM 0 HG21 ILE A 44 4.159 -0.949 -8.630 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.770 -0.390 -8.118 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.284 -2.079 -7.839 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.632 -1.918 -4.746 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.212 -1.455 -4.069 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.166 -0.222 -4.812 1.00 0.00 H new ATOM 702 N LYS A 45 7.107 0.723 -6.246 1.00 0.00 N ATOM 703 CA LYS A 45 8.419 1.123 -6.754 1.00 0.00 C ATOM 704 C LYS A 45 9.532 0.768 -5.765 1.00 0.00 C ATOM 705 O LYS A 45 10.619 0.345 -6.164 1.00 0.00 O ATOM 706 CB LYS A 45 8.438 2.621 -7.062 1.00 0.00 C ATOM 707 CG LYS A 45 7.524 3.012 -8.214 1.00 0.00 C ATOM 708 CD LYS A 45 7.958 2.349 -9.510 1.00 0.00 C ATOM 709 CE LYS A 45 6.952 2.574 -10.627 1.00 0.00 C ATOM 710 NZ LYS A 45 7.416 1.997 -11.917 1.00 0.00 N ATOM 0 H LYS A 45 6.452 1.495 -6.124 1.00 0.00 H new ATOM 0 HA LYS A 45 8.602 0.571 -7.676 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.141 3.172 -6.169 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.458 2.923 -7.299 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.499 2.725 -7.981 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.532 4.095 -8.336 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.929 2.742 -9.811 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.085 1.279 -9.346 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.997 2.126 -10.351 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.779 3.643 -10.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.702 2.172 -12.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.314 2.443 -12.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.557 0.972 -11.808 1.00 0.00 H new ATOM 724 N GLN A 46 9.255 0.940 -4.476 1.00 0.00 N ATOM 725 CA GLN A 46 10.199 0.562 -3.429 1.00 0.00 C ATOM 726 C GLN A 46 10.315 -0.960 -3.360 1.00 0.00 C ATOM 727 O GLN A 46 11.293 -1.505 -2.845 1.00 0.00 O ATOM 728 CB GLN A 46 9.753 1.127 -2.074 1.00 0.00 C ATOM 729 CG GLN A 46 10.741 0.898 -0.937 1.00 0.00 C ATOM 730 CD GLN A 46 12.074 1.585 -1.164 1.00 0.00 C ATOM 731 OE1 GLN A 46 12.259 2.742 -0.790 1.00 0.00 O ATOM 732 NE2 GLN A 46 13.012 0.875 -1.768 1.00 0.00 N ATOM 0 H GLN A 46 8.382 1.340 -4.131 1.00 0.00 H new ATOM 0 HA GLN A 46 11.177 0.981 -3.668 1.00 0.00 H new ATOM 0 HB2 GLN A 46 9.583 2.198 -2.180 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.797 0.677 -1.804 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.305 1.260 -0.006 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.906 -0.173 -0.816 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.817 -0.082 -2.062 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.930 1.284 -1.939 1.00 0.00 H new ATOM 741 N ARG A 47 9.282 -1.622 -3.889 1.00 0.00 N ATOM 742 CA ARG A 47 9.244 -3.073 -4.063 1.00 0.00 C ATOM 743 C ARG A 47 9.303 -3.792 -2.715 1.00 0.00 C ATOM 744 O ARG A 47 9.896 -4.865 -2.589 1.00 0.00 O ATOM 745 CB ARG A 47 10.369 -3.519 -5.010 1.00 0.00 C ATOM 746 CG ARG A 47 10.243 -4.955 -5.504 1.00 0.00 C ATOM 747 CD ARG A 47 10.936 -5.140 -6.846 1.00 0.00 C ATOM 748 NE ARG A 47 10.199 -4.476 -7.923 1.00 0.00 N ATOM 749 CZ ARG A 47 10.677 -4.248 -9.144 1.00 0.00 C ATOM 750 NH1 ARG A 47 11.926 -4.579 -9.456 1.00 0.00 N ATOM 751 NH2 ARG A 47 9.895 -3.679 -10.051 1.00 0.00 N ATOM 0 H ARG A 47 8.435 -1.155 -4.213 1.00 0.00 H new ATOM 0 HA ARG A 47 8.294 -3.350 -4.521 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.388 -2.852 -5.872 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.325 -3.406 -4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 47 10.678 -5.634 -4.771 1.00 0.00 H new ATOM 0 HG3 ARG A 47 9.190 -5.219 -5.597 1.00 0.00 H new ATOM 0 HD2 ARG A 47 11.948 -4.738 -6.793 1.00 0.00 H new ATOM 0 HD3 ARG A 47 11.027 -6.204 -7.067 1.00 0.00 H new ATOM 0 HE ARG A 47 9.248 -4.165 -7.723 1.00 0.00 H new ATOM 0 HH11 ARG A 47 12.529 -5.012 -8.756 1.00 0.00 H new ATOM 0 HH12 ARG A 47 12.282 -4.400 -10.395 1.00 0.00 H new ATOM 0 HH21 ARG A 47 8.938 -3.421 -9.810 1.00 0.00 H new ATOM 0 HH22 ARG A 47 10.250 -3.499 -10.990 1.00 0.00 H new ATOM 765 N THR A 48 8.666 -3.179 -1.715 1.00 0.00 N ATOM 766 CA THR A 48 8.555 -3.758 -0.377 1.00 0.00 C ATOM 767 C THR A 48 9.937 -4.091 0.201 1.00 0.00 C ATOM 768 O THR A 48 10.128 -5.109 0.871 1.00 0.00 O ATOM 769 CB THR A 48 7.670 -5.027 -0.413 1.00 0.00 C ATOM 770 OG1 THR A 48 6.545 -4.801 -1.276 1.00 0.00 O ATOM 771 CG2 THR A 48 7.156 -5.389 0.975 1.00 0.00 C ATOM 0 H THR A 48 8.214 -2.270 -1.811 1.00 0.00 H new ATOM 0 HA THR A 48 8.088 -3.017 0.272 1.00 0.00 H new ATOM 0 HB THR A 48 8.281 -5.850 -0.784 1.00 0.00 H new ATOM 0 HG1 THR A 48 5.906 -4.206 -0.831 1.00 0.00 H new ATOM 0 HG21 THR A 48 6.538 -6.285 0.912 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.000 -5.576 1.638 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.561 -4.565 1.369 1.00 0.00 H new