USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 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 NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 22 LYS NZ :NH3+ -177:sc= 0.544 (180deg=0.494) USER MOD Set 1.2: A 40 CYS SG : rot 180:sc= -0.482 USER MOD Single : A 1 ASN : amide:sc= 0.412 K(o=0.41,f=-5!) USER MOD Single : A 1 ASN N :NH3+ 164:sc= 0.595 (180deg=0.471) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0.00038) USER MOD Single : A 5 GLN : amide:sc= -0.0238 K(o=-0.024,f=-0.57) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= -0.099 (180deg=-0.388) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.526 F(o=-1.6,f=-0.53) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -133:sc= 0.142 (180deg=-0.0436) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN :FLIP amide:sc= 0.886 F(o=-0.028,f=0.89) USER MOD Single : A 44 SER OG : rot -9:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 18.477 -30.387 2.531 1.00 0.00 N ATOM 2 CA ASN A 1 18.186 -31.820 2.399 1.00 0.00 C ATOM 3 C ASN A 1 17.838 -32.119 0.961 1.00 0.00 C ATOM 4 O ASN A 1 17.024 -31.407 0.373 1.00 0.00 O ATOM 5 CB ASN A 1 17.007 -32.222 3.309 1.00 0.00 C ATOM 6 CG ASN A 1 17.302 -32.029 4.788 1.00 0.00 C ATOM 7 OD1 ASN A 1 18.108 -31.178 5.164 1.00 0.00 O ATOM 8 ND2 ASN A 1 16.631 -32.770 5.632 1.00 0.00 N ATOM 0 H1 ASN A 1 18.451 -30.119 3.535 1.00 0.00 H new ATOM 0 H2 ASN A 1 19.421 -30.187 2.144 1.00 0.00 H new ATOM 0 H3 ASN A 1 17.765 -29.839 2.007 1.00 0.00 H new ATOM 0 HA ASN A 1 19.065 -32.391 2.700 1.00 0.00 H new ATOM 0 HB2 ASN A 1 16.131 -31.633 3.040 1.00 0.00 H new ATOM 0 HB3 ASN A 1 16.756 -33.267 3.128 1.00 0.00 H new ATOM 0 HD21 ASN A 1 16.768 -32.651 6.636 1.00 0.00 H new ATOM 0 HD22 ASN A 1 15.971 -33.466 5.286 1.00 0.00 H new ATOM 17 N PRO A 2 18.454 -33.140 0.335 1.00 0.00 N ATOM 18 CA PRO A 2 18.144 -33.506 -1.027 1.00 0.00 C ATOM 19 C PRO A 2 16.958 -34.470 -1.091 1.00 0.00 C ATOM 20 O PRO A 2 17.113 -35.699 -1.038 1.00 0.00 O ATOM 21 CB PRO A 2 19.426 -34.166 -1.548 1.00 0.00 C ATOM 22 CG PRO A 2 20.254 -34.488 -0.333 1.00 0.00 C ATOM 23 CD PRO A 2 19.494 -34.013 0.889 1.00 0.00 C ATOM 0 HA PRO A 2 17.850 -32.644 -1.626 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.197 -35.069 -2.114 1.00 0.00 H new ATOM 0 HB3 PRO A 2 19.964 -33.497 -2.220 1.00 0.00 H new ATOM 0 HG2 PRO A 2 20.442 -35.560 -0.273 1.00 0.00 H new ATOM 0 HG3 PRO A 2 21.225 -33.997 -0.393 1.00 0.00 H new ATOM 0 HD2 PRO A 2 19.063 -34.848 1.442 1.00 0.00 H new ATOM 0 HD3 PRO A 2 20.143 -33.474 1.580 1.00 0.00 H new ATOM 31 N ASN A 3 15.779 -33.909 -1.141 1.00 0.00 N ATOM 32 CA ASN A 3 14.549 -34.688 -1.155 1.00 0.00 C ATOM 33 C ASN A 3 13.655 -34.226 -2.293 1.00 0.00 C ATOM 34 O ASN A 3 12.520 -34.678 -2.442 1.00 0.00 O ATOM 35 CB ASN A 3 13.824 -34.550 0.199 1.00 0.00 C ATOM 36 CG ASN A 3 13.332 -33.138 0.470 1.00 0.00 C ATOM 37 OD1 ASN A 3 14.079 -32.283 0.966 1.00 0.00 O ATOM 38 ND2 ASN A 3 12.083 -32.888 0.211 1.00 0.00 N ATOM 0 H ASN A 3 15.634 -32.900 -1.173 1.00 0.00 H new ATOM 0 HA ASN A 3 14.791 -35.739 -1.312 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.976 -35.235 0.222 1.00 0.00 H new ATOM 0 HB3 ASN A 3 14.500 -34.853 0.999 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.694 -31.968 0.416 1.00 0.00 H new ATOM 0 HD22 ASN A 3 11.492 -33.612 -0.198 1.00 0.00 H new ATOM 45 N ALA A 4 14.172 -33.324 -3.083 1.00 0.00 N ATOM 46 CA ALA A 4 13.490 -32.794 -4.228 1.00 0.00 C ATOM 47 C ALA A 4 14.533 -32.383 -5.234 1.00 0.00 C ATOM 48 O ALA A 4 15.710 -32.229 -4.878 1.00 0.00 O ATOM 49 CB ALA A 4 12.626 -31.596 -3.834 1.00 0.00 C ATOM 0 H ALA A 4 15.102 -32.929 -2.943 1.00 0.00 H new ATOM 0 HA ALA A 4 12.828 -33.548 -4.654 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.117 -31.208 -4.717 1.00 0.00 H new ATOM 0 HB2 ALA A 4 11.887 -31.908 -3.096 1.00 0.00 H new ATOM 0 HB3 ALA A 4 13.257 -30.816 -3.408 1.00 0.00 H new ATOM 55 N GLN A 5 14.135 -32.222 -6.456 1.00 0.00 N ATOM 56 CA GLN A 5 15.042 -31.815 -7.496 1.00 0.00 C ATOM 57 C GLN A 5 15.064 -30.311 -7.519 1.00 0.00 C ATOM 58 O GLN A 5 14.026 -29.681 -7.712 1.00 0.00 O ATOM 59 CB GLN A 5 14.576 -32.363 -8.836 1.00 0.00 C ATOM 60 CG GLN A 5 14.442 -33.876 -8.850 1.00 0.00 C ATOM 61 CD GLN A 5 15.766 -34.588 -8.663 1.00 0.00 C ATOM 62 OE1 GLN A 5 16.814 -34.103 -9.079 1.00 0.00 O ATOM 63 NE2 GLN A 5 15.741 -35.720 -8.028 1.00 0.00 N ATOM 0 H GLN A 5 13.174 -32.367 -6.767 1.00 0.00 H new ATOM 0 HA GLN A 5 16.043 -32.202 -7.308 1.00 0.00 H new ATOM 0 HB2 GLN A 5 13.614 -31.917 -9.089 1.00 0.00 H new ATOM 0 HB3 GLN A 5 15.281 -32.060 -9.610 1.00 0.00 H new ATOM 0 HG2 GLN A 5 13.756 -34.182 -8.060 1.00 0.00 H new ATOM 0 HG3 GLN A 5 13.998 -34.187 -9.796 1.00 0.00 H new ATOM 0 HE21 GLN A 5 14.854 -36.098 -7.694 1.00 0.00 H new ATOM 0 HE22 GLN A 5 16.608 -36.231 -7.863 1.00 0.00 H new ATOM 72 N LEU A 6 16.218 -29.740 -7.295 1.00 0.00 N ATOM 73 CA LEU A 6 16.340 -28.307 -7.181 1.00 0.00 C ATOM 74 C LEU A 6 16.064 -27.586 -8.473 1.00 0.00 C ATOM 75 O LEU A 6 16.495 -28.010 -9.564 1.00 0.00 O ATOM 76 CB LEU A 6 17.712 -27.889 -6.654 1.00 0.00 C ATOM 77 CG LEU A 6 18.083 -28.352 -5.249 1.00 0.00 C ATOM 78 CD1 LEU A 6 19.461 -27.836 -4.876 1.00 0.00 C ATOM 79 CD2 LEU A 6 17.043 -27.893 -4.230 1.00 0.00 C ATOM 0 H LEU A 6 17.095 -30.249 -7.187 1.00 0.00 H new ATOM 0 HA LEU A 6 15.575 -28.015 -6.462 1.00 0.00 H new ATOM 0 HB2 LEU A 6 18.468 -28.262 -7.345 1.00 0.00 H new ATOM 0 HB3 LEU A 6 17.767 -26.801 -6.678 1.00 0.00 H new ATOM 0 HG LEU A 6 18.102 -29.442 -5.240 1.00 0.00 H new ATOM 0 HD11 LEU A 6 19.716 -28.172 -3.871 1.00 0.00 H new ATOM 0 HD12 LEU A 6 20.196 -28.218 -5.584 1.00 0.00 H new ATOM 0 HD13 LEU A 6 19.462 -26.746 -4.905 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.331 -28.236 -3.236 1.00 0.00 H new ATOM 0 HD22 LEU A 6 16.984 -26.805 -4.235 1.00 0.00 H new ATOM 0 HD23 LEU A 6 16.070 -28.310 -4.490 1.00 0.00 H new ATOM 91 N ILE A 7 15.302 -26.538 -8.356 1.00 0.00 N ATOM 92 CA ILE A 7 15.091 -25.622 -9.428 1.00 0.00 C ATOM 93 C ILE A 7 16.314 -24.745 -9.566 1.00 0.00 C ATOM 94 O ILE A 7 17.145 -24.685 -8.636 1.00 0.00 O ATOM 95 CB ILE A 7 13.850 -24.757 -9.217 1.00 0.00 C ATOM 96 CG1 ILE A 7 13.897 -24.047 -7.865 1.00 0.00 C ATOM 97 CG2 ILE A 7 12.587 -25.600 -9.367 1.00 0.00 C ATOM 98 CD1 ILE A 7 12.737 -23.141 -7.661 1.00 0.00 C ATOM 0 H ILE A 7 14.804 -26.296 -7.499 1.00 0.00 H new ATOM 0 HA ILE A 7 14.926 -26.197 -10.339 1.00 0.00 H new ATOM 0 HB ILE A 7 13.832 -23.983 -9.984 1.00 0.00 H new ATOM 0 HG12 ILE A 7 13.919 -24.790 -7.068 1.00 0.00 H new ATOM 0 HG13 ILE A 7 14.821 -23.473 -7.791 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.710 -24.971 -9.214 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.554 -26.032 -10.367 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.593 -26.400 -8.627 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.817 -22.661 -6.686 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.729 -22.380 -8.441 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.813 -23.717 -7.706 1.00 0.00 H new ATOM 110 N GLU A 8 16.451 -24.112 -10.700 1.00 0.00 N ATOM 111 CA GLU A 8 17.585 -23.259 -10.983 1.00 0.00 C ATOM 112 C GLU A 8 17.615 -22.151 -9.971 1.00 0.00 C ATOM 113 O GLU A 8 16.573 -21.529 -9.710 1.00 0.00 O ATOM 114 CB GLU A 8 17.511 -22.652 -12.404 1.00 0.00 C ATOM 115 CG GLU A 8 17.498 -23.655 -13.562 1.00 0.00 C ATOM 116 CD GLU A 8 16.217 -24.443 -13.658 1.00 0.00 C ATOM 117 OE1 GLU A 8 15.281 -23.994 -14.348 1.00 0.00 O ATOM 118 OE2 GLU A 8 16.110 -25.513 -13.035 1.00 0.00 O ATOM 0 H GLU A 8 15.776 -24.171 -11.463 1.00 0.00 H new ATOM 0 HA GLU A 8 18.491 -23.863 -10.929 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.612 -22.039 -12.470 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.362 -21.984 -12.537 1.00 0.00 H new ATOM 0 HG2 GLU A 8 17.657 -23.120 -14.498 1.00 0.00 H new ATOM 0 HG3 GLU A 8 18.333 -24.346 -13.444 1.00 0.00 H new ATOM 125 N ASP A 9 18.783 -21.952 -9.372 1.00 0.00 N ATOM 126 CA ASP A 9 18.993 -20.943 -8.330 1.00 0.00 C ATOM 127 C ASP A 9 18.406 -19.599 -8.747 1.00 0.00 C ATOM 128 O ASP A 9 18.834 -19.017 -9.759 1.00 0.00 O ATOM 129 CB ASP A 9 20.488 -20.786 -8.026 1.00 0.00 C ATOM 130 CG ASP A 9 20.754 -19.758 -6.947 1.00 0.00 C ATOM 131 OD1 ASP A 9 20.751 -20.116 -5.740 1.00 0.00 O ATOM 132 OD2 ASP A 9 20.967 -18.582 -7.265 1.00 0.00 O ATOM 0 H ASP A 9 19.621 -22.489 -9.595 1.00 0.00 H new ATOM 0 HA ASP A 9 18.481 -21.281 -7.429 1.00 0.00 H new ATOM 0 HB2 ASP A 9 20.896 -21.748 -7.715 1.00 0.00 H new ATOM 0 HB3 ASP A 9 21.012 -20.497 -8.937 1.00 0.00 H new ATOM 137 N PRO A 10 17.371 -19.123 -8.040 1.00 0.00 N ATOM 138 CA PRO A 10 16.741 -17.863 -8.353 1.00 0.00 C ATOM 139 C PRO A 10 17.586 -16.693 -7.884 1.00 0.00 C ATOM 140 O PRO A 10 18.063 -16.673 -6.735 1.00 0.00 O ATOM 141 CB PRO A 10 15.405 -17.900 -7.581 1.00 0.00 C ATOM 142 CG PRO A 10 15.322 -19.256 -6.958 1.00 0.00 C ATOM 143 CD PRO A 10 16.722 -19.776 -6.888 1.00 0.00 C ATOM 0 HA PRO A 10 16.607 -17.731 -9.427 1.00 0.00 H new ATOM 0 HB2 PRO A 10 15.373 -17.120 -6.821 1.00 0.00 H new ATOM 0 HB3 PRO A 10 14.563 -17.727 -8.251 1.00 0.00 H new ATOM 0 HG2 PRO A 10 14.879 -19.200 -5.964 1.00 0.00 H new ATOM 0 HG3 PRO A 10 14.691 -19.918 -7.551 1.00 0.00 H new ATOM 0 HD2 PRO A 10 17.205 -19.511 -5.948 1.00 0.00 H new ATOM 0 HD3 PRO A 10 16.754 -20.863 -6.968 1.00 0.00 H new ATOM 151 N LEU A 11 17.794 -15.748 -8.757 1.00 0.00 N ATOM 152 CA LEU A 11 18.515 -14.567 -8.410 1.00 0.00 C ATOM 153 C LEU A 11 17.801 -13.368 -8.981 1.00 0.00 C ATOM 154 O LEU A 11 18.048 -12.960 -10.106 1.00 0.00 O ATOM 155 CB LEU A 11 19.969 -14.628 -8.904 1.00 0.00 C ATOM 156 CG LEU A 11 20.843 -13.404 -8.602 1.00 0.00 C ATOM 157 CD1 LEU A 11 20.993 -13.197 -7.106 1.00 0.00 C ATOM 158 CD2 LEU A 11 22.201 -13.541 -9.266 1.00 0.00 C ATOM 0 H LEU A 11 17.468 -15.779 -9.723 1.00 0.00 H new ATOM 0 HA LEU A 11 18.553 -14.484 -7.324 1.00 0.00 H new ATOM 0 HB2 LEU A 11 20.444 -15.504 -8.462 1.00 0.00 H new ATOM 0 HB3 LEU A 11 19.957 -14.782 -9.983 1.00 0.00 H new ATOM 0 HG LEU A 11 20.347 -12.525 -9.013 1.00 0.00 H new ATOM 0 HD11 LEU A 11 21.617 -12.323 -6.920 1.00 0.00 H new ATOM 0 HD12 LEU A 11 20.011 -13.043 -6.660 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.459 -14.077 -6.662 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.807 -12.663 -9.040 1.00 0.00 H new ATOM 0 HD22 LEU A 11 22.701 -14.433 -8.890 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.072 -13.625 -10.345 1.00 0.00 H new ATOM 170 N ASP A 12 16.895 -12.857 -8.192 1.00 0.00 N ATOM 171 CA ASP A 12 16.074 -11.674 -8.455 1.00 0.00 C ATOM 172 C ASP A 12 15.397 -11.395 -7.172 1.00 0.00 C ATOM 173 O ASP A 12 15.480 -12.216 -6.242 1.00 0.00 O ATOM 174 CB ASP A 12 14.924 -11.896 -9.492 1.00 0.00 C ATOM 175 CG ASP A 12 15.337 -12.094 -10.925 1.00 0.00 C ATOM 176 OD1 ASP A 12 15.649 -11.098 -11.615 1.00 0.00 O ATOM 177 OD2 ASP A 12 15.323 -13.246 -11.399 1.00 0.00 O ATOM 0 H ASP A 12 16.686 -13.273 -7.285 1.00 0.00 H new ATOM 0 HA ASP A 12 16.723 -10.893 -8.850 1.00 0.00 H new ATOM 0 HB2 ASP A 12 14.348 -12.767 -9.180 1.00 0.00 H new ATOM 0 HB3 ASP A 12 14.254 -11.038 -9.446 1.00 0.00 H new ATOM 182 N LYS A 13 14.754 -10.281 -7.066 1.00 0.00 N ATOM 183 CA LYS A 13 13.905 -10.043 -5.937 1.00 0.00 C ATOM 184 C LYS A 13 12.611 -9.515 -6.378 1.00 0.00 C ATOM 185 O LYS A 13 12.481 -8.348 -6.717 1.00 0.00 O ATOM 186 CB LYS A 13 14.508 -9.141 -4.859 1.00 0.00 C ATOM 187 CG LYS A 13 15.659 -9.765 -4.102 1.00 0.00 C ATOM 188 CD LYS A 13 16.070 -8.945 -2.895 1.00 0.00 C ATOM 189 CE LYS A 13 14.984 -8.935 -1.815 1.00 0.00 C ATOM 190 NZ LYS A 13 14.635 -10.307 -1.365 1.00 0.00 N ATOM 0 H LYS A 13 14.797 -9.519 -7.743 1.00 0.00 H new ATOM 0 HA LYS A 13 13.776 -11.015 -5.461 1.00 0.00 H new ATOM 0 HB2 LYS A 13 14.852 -8.217 -5.324 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.726 -8.869 -4.150 1.00 0.00 H new ATOM 0 HG2 LYS A 13 15.377 -10.767 -3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 13 16.513 -9.875 -4.771 1.00 0.00 H new ATOM 0 HD2 LYS A 13 16.993 -9.349 -2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 13 16.282 -7.922 -3.206 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.326 -8.350 -0.962 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.092 -8.442 -2.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.113 -10.256 -0.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.042 -10.768 -2.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.505 -10.859 -1.228 1.00 0.00 H new ATOM 204 N PRO A 14 11.647 -10.386 -6.479 1.00 0.00 N ATOM 205 CA PRO A 14 10.292 -9.979 -6.637 1.00 0.00 C ATOM 206 C PRO A 14 9.841 -9.360 -5.326 1.00 0.00 C ATOM 207 O PRO A 14 10.008 -9.974 -4.245 1.00 0.00 O ATOM 208 CB PRO A 14 9.572 -11.320 -6.820 1.00 0.00 C ATOM 209 CG PRO A 14 10.605 -12.229 -7.338 1.00 0.00 C ATOM 210 CD PRO A 14 11.802 -11.855 -6.561 1.00 0.00 C ATOM 0 HA PRO A 14 10.117 -9.268 -7.444 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.163 -11.682 -5.877 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.738 -11.230 -7.516 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.336 -13.274 -7.185 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.761 -12.094 -8.408 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.816 -12.323 -5.576 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.725 -12.144 -7.064 1.00 0.00 H new ATOM 218 N ILE A 15 9.321 -8.184 -5.383 1.00 0.00 N ATOM 219 CA ILE A 15 8.767 -7.585 -4.218 1.00 0.00 C ATOM 220 C ILE A 15 7.294 -7.667 -4.402 1.00 0.00 C ATOM 221 O ILE A 15 6.777 -7.237 -5.432 1.00 0.00 O ATOM 222 CB ILE A 15 9.197 -6.103 -3.974 1.00 0.00 C ATOM 223 CG1 ILE A 15 10.728 -5.931 -4.046 1.00 0.00 C ATOM 224 CG2 ILE A 15 8.691 -5.624 -2.613 1.00 0.00 C ATOM 225 CD1 ILE A 15 11.273 -5.703 -5.446 1.00 0.00 C ATOM 0 H ILE A 15 9.267 -7.615 -6.228 1.00 0.00 H new ATOM 0 HA ILE A 15 9.132 -8.114 -3.337 1.00 0.00 H new ATOM 0 HB ILE A 15 8.752 -5.500 -4.765 1.00 0.00 H new ATOM 0 HG12 ILE A 15 11.016 -5.089 -3.416 1.00 0.00 H new ATOM 0 HG13 ILE A 15 11.201 -6.819 -3.626 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.997 -4.590 -2.454 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.603 -5.689 -2.586 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.112 -6.251 -1.827 1.00 0.00 H new ATOM 0 HD11 ILE A 15 12.356 -5.593 -5.401 1.00 0.00 H new ATOM 0 HD12 ILE A 15 11.021 -6.555 -6.078 1.00 0.00 H new ATOM 0 HD13 ILE A 15 10.833 -4.798 -5.865 1.00 0.00 H new ATOM 237 N GLN A 16 6.624 -8.263 -3.480 1.00 0.00 N ATOM 238 CA GLN A 16 5.228 -8.496 -3.642 1.00 0.00 C ATOM 239 C GLN A 16 4.413 -7.249 -3.480 1.00 0.00 C ATOM 240 O GLN A 16 4.759 -6.349 -2.696 1.00 0.00 O ATOM 241 CB GLN A 16 4.730 -9.646 -2.774 1.00 0.00 C ATOM 242 CG GLN A 16 5.381 -10.980 -3.133 1.00 0.00 C ATOM 243 CD GLN A 16 5.247 -11.331 -4.616 1.00 0.00 C ATOM 244 OE1 GLN A 16 4.167 -10.926 -5.238 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 6.111 -11.996 -5.186 1.00 0.00 N flip ATOM 0 H GLN A 16 7.019 -8.600 -2.602 1.00 0.00 H new ATOM 0 HA GLN A 16 5.085 -8.811 -4.676 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.930 -9.419 -1.727 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.649 -9.734 -2.880 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.438 -10.945 -2.868 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.928 -11.771 -2.536 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.942 -12.297 -4.676 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.997 -12.246 -6.168 1.00 0.00 H new ATOM 254 N TYR A 17 3.372 -7.185 -4.267 1.00 0.00 N ATOM 255 CA TYR A 17 2.478 -6.079 -4.289 1.00 0.00 C ATOM 256 C TYR A 17 1.177 -6.509 -3.674 1.00 0.00 C ATOM 257 O TYR A 17 0.636 -7.575 -4.013 1.00 0.00 O ATOM 258 CB TYR A 17 2.233 -5.621 -5.740 1.00 0.00 C ATOM 259 CG TYR A 17 3.495 -5.350 -6.520 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.123 -4.119 -6.462 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.067 -6.342 -7.310 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.286 -3.881 -7.165 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.225 -6.114 -8.015 1.00 0.00 C ATOM 264 CZ TYR A 17 5.835 -4.880 -7.938 1.00 0.00 C ATOM 265 OH TYR A 17 7.008 -4.641 -8.632 1.00 0.00 O ATOM 0 H TYR A 17 3.124 -7.925 -4.924 1.00 0.00 H new ATOM 0 HA TYR A 17 2.908 -5.248 -3.729 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.655 -6.386 -6.259 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.625 -4.716 -5.727 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.697 -3.332 -5.857 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.592 -7.310 -7.371 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.764 -2.914 -7.109 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.654 -6.896 -8.625 1.00 0.00 H new ATOM 0 HH TYR A 17 7.264 -5.446 -9.128 1.00 0.00 H new ATOM 275 N ARG A 18 0.712 -5.742 -2.760 1.00 0.00 N ATOM 276 CA ARG A 18 -0.553 -5.956 -2.146 1.00 0.00 C ATOM 277 C ARG A 18 -1.386 -4.716 -2.349 1.00 0.00 C ATOM 278 O ARG A 18 -0.927 -3.604 -2.092 1.00 0.00 O ATOM 279 CB ARG A 18 -0.414 -6.293 -0.653 1.00 0.00 C ATOM 280 CG ARG A 18 0.382 -5.278 0.164 1.00 0.00 C ATOM 281 CD ARG A 18 0.262 -5.555 1.649 1.00 0.00 C ATOM 282 NE ARG A 18 -1.131 -5.421 2.098 1.00 0.00 N ATOM 283 CZ ARG A 18 -1.531 -4.845 3.236 1.00 0.00 C ATOM 284 NH1 ARG A 18 -0.649 -4.440 4.132 1.00 0.00 N ATOM 285 NH2 ARG A 18 -2.825 -4.709 3.476 1.00 0.00 N ATOM 0 H ARG A 18 1.210 -4.925 -2.406 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.040 -6.815 -2.608 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.411 -6.383 -0.222 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.064 -7.268 -0.559 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.431 -5.312 -0.131 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.022 -4.272 -0.051 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.623 -6.561 1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.895 -4.863 2.204 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.855 -5.800 1.488 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.348 -4.566 3.959 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.965 -4.002 4.997 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.508 -5.042 2.795 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.140 -4.271 4.342 1.00 0.00 H new ATOM 299 N VAL A 19 -2.569 -4.879 -2.852 1.00 0.00 N ATOM 300 CA VAL A 19 -3.411 -3.740 -3.099 1.00 0.00 C ATOM 301 C VAL A 19 -3.980 -3.192 -1.807 1.00 0.00 C ATOM 302 O VAL A 19 -4.428 -3.946 -0.943 1.00 0.00 O ATOM 303 CB VAL A 19 -4.556 -4.020 -4.129 1.00 0.00 C ATOM 304 CG1 VAL A 19 -3.988 -4.366 -5.491 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.491 -5.127 -3.653 1.00 0.00 C ATOM 0 H VAL A 19 -2.976 -5.781 -3.100 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.766 -2.987 -3.553 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.139 -3.103 -4.214 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.804 -4.556 -6.188 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.385 -3.534 -5.856 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.365 -5.257 -5.410 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.271 -5.289 -4.397 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.924 -6.048 -3.515 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.947 -4.836 -2.707 1.00 0.00 H new ATOM 315 N CYS A 20 -3.878 -1.893 -1.641 1.00 0.00 N ATOM 316 CA CYS A 20 -4.507 -1.242 -0.528 1.00 0.00 C ATOM 317 C CYS A 20 -5.990 -1.381 -0.702 1.00 0.00 C ATOM 318 O CYS A 20 -6.543 -0.876 -1.666 1.00 0.00 O ATOM 319 CB CYS A 20 -4.137 0.229 -0.444 1.00 0.00 C ATOM 320 SG CYS A 20 -5.125 1.139 0.802 1.00 0.00 S ATOM 0 H CYS A 20 -3.364 -1.271 -2.266 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.168 -1.708 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.079 0.319 -0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.278 0.691 -1.421 1.00 0.00 H new ATOM 325 N GLU A 21 -6.616 -2.044 0.220 1.00 0.00 N ATOM 326 CA GLU A 21 -8.020 -2.387 0.137 1.00 0.00 C ATOM 327 C GLU A 21 -8.949 -1.154 0.068 1.00 0.00 C ATOM 328 O GLU A 21 -10.100 -1.251 -0.393 1.00 0.00 O ATOM 329 CB GLU A 21 -8.361 -3.337 1.287 1.00 0.00 C ATOM 330 CG GLU A 21 -7.391 -4.520 1.326 1.00 0.00 C ATOM 331 CD GLU A 21 -7.712 -5.560 2.356 1.00 0.00 C ATOM 332 OE1 GLU A 21 -7.374 -5.376 3.544 1.00 0.00 O ATOM 333 OE2 GLU A 21 -8.253 -6.614 1.982 1.00 0.00 O ATOM 0 H GLU A 21 -6.164 -2.373 1.073 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.200 -2.899 -0.808 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.321 -2.798 2.233 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.381 -3.702 1.171 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.377 -4.993 0.344 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.386 -4.142 1.512 1.00 0.00 H new ATOM 340 N LYS A 22 -8.450 -0.001 0.487 1.00 0.00 N ATOM 341 CA LYS A 22 -9.229 1.225 0.421 1.00 0.00 C ATOM 342 C LYS A 22 -8.990 1.946 -0.926 1.00 0.00 C ATOM 343 O LYS A 22 -9.933 2.235 -1.660 1.00 0.00 O ATOM 344 CB LYS A 22 -8.877 2.134 1.643 1.00 0.00 C ATOM 345 CG LYS A 22 -9.692 3.446 1.817 1.00 0.00 C ATOM 346 CD LYS A 22 -9.290 4.549 0.839 1.00 0.00 C ATOM 347 CE LYS A 22 -10.072 5.840 1.064 1.00 0.00 C ATOM 348 NZ LYS A 22 -9.805 6.452 2.395 1.00 0.00 N ATOM 0 H LYS A 22 -7.513 0.111 0.875 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.292 0.988 0.472 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.996 1.541 2.550 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.822 2.400 1.572 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.752 3.226 1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.564 3.811 2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.224 4.751 0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.452 4.203 -0.182 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.816 6.555 0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.138 5.634 0.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.400 7.297 2.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.026 5.765 3.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.803 6.722 2.458 1.00 0.00 H new ATOM 362 N CYS A 23 -7.739 2.173 -1.268 1.00 0.00 N ATOM 363 CA CYS A 23 -7.405 2.978 -2.451 1.00 0.00 C ATOM 364 C CYS A 23 -7.340 2.142 -3.732 1.00 0.00 C ATOM 365 O CYS A 23 -7.377 2.684 -4.842 1.00 0.00 O ATOM 366 CB CYS A 23 -6.076 3.682 -2.232 1.00 0.00 C ATOM 367 SG CYS A 23 -5.962 4.583 -0.652 1.00 0.00 S ATOM 0 H CYS A 23 -6.932 1.819 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.204 3.708 -2.581 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.275 2.944 -2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.909 4.383 -3.050 1.00 0.00 H new ATOM 372 N GLY A 24 -7.244 0.829 -3.575 1.00 0.00 N ATOM 373 CA GLY A 24 -7.136 -0.082 -4.706 1.00 0.00 C ATOM 374 C GLY A 24 -5.853 0.122 -5.464 1.00 0.00 C ATOM 375 O GLY A 24 -5.830 0.082 -6.686 1.00 0.00 O ATOM 0 H GLY A 24 -7.239 0.367 -2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.189 -1.111 -4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.982 0.068 -5.376 1.00 0.00 H new ATOM 379 N LYS A 25 -4.793 0.367 -4.738 1.00 0.00 N ATOM 380 CA LYS A 25 -3.499 0.596 -5.337 1.00 0.00 C ATOM 381 C LYS A 25 -2.540 -0.489 -4.892 1.00 0.00 C ATOM 382 O LYS A 25 -2.471 -0.777 -3.694 1.00 0.00 O ATOM 383 CB LYS A 25 -2.937 1.971 -4.932 1.00 0.00 C ATOM 384 CG LYS A 25 -3.758 3.176 -5.394 1.00 0.00 C ATOM 385 CD LYS A 25 -3.926 3.196 -6.908 1.00 0.00 C ATOM 386 CE LYS A 25 -4.585 4.482 -7.390 1.00 0.00 C ATOM 387 NZ LYS A 25 -5.918 4.713 -6.785 1.00 0.00 N ATOM 0 H LYS A 25 -4.799 0.414 -3.719 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.613 0.576 -6.421 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.853 2.005 -3.846 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.928 2.065 -5.333 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.739 3.152 -4.919 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.270 4.095 -5.070 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.951 3.088 -7.383 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.528 2.342 -7.218 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.935 5.326 -7.157 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.686 4.447 -8.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.596 4.977 -7.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.241 3.844 -6.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.854 5.481 -6.087 1.00 0.00 H new ATOM 401 N PRO A 26 -1.839 -1.143 -5.832 1.00 0.00 N ATOM 402 CA PRO A 26 -0.839 -2.164 -5.507 1.00 0.00 C ATOM 403 C PRO A 26 0.383 -1.557 -4.822 1.00 0.00 C ATOM 404 O PRO A 26 1.106 -0.737 -5.411 1.00 0.00 O ATOM 405 CB PRO A 26 -0.426 -2.740 -6.873 1.00 0.00 C ATOM 406 CG PRO A 26 -1.446 -2.249 -7.841 1.00 0.00 C ATOM 407 CD PRO A 26 -1.979 -0.966 -7.284 1.00 0.00 C ATOM 0 HA PRO A 26 -1.240 -2.911 -4.822 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.573 -2.406 -7.153 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.402 -3.829 -6.848 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.003 -2.090 -8.824 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.245 -2.979 -7.966 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.412 -0.106 -7.641 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.018 -0.804 -7.571 1.00 0.00 H new ATOM 415 N LEU A 27 0.586 -1.926 -3.590 1.00 0.00 N ATOM 416 CA LEU A 27 1.704 -1.472 -2.802 1.00 0.00 C ATOM 417 C LEU A 27 2.675 -2.588 -2.573 1.00 0.00 C ATOM 418 O LEU A 27 2.299 -3.651 -2.089 1.00 0.00 O ATOM 419 CB LEU A 27 1.241 -0.938 -1.438 1.00 0.00 C ATOM 420 CG LEU A 27 0.938 0.552 -1.320 1.00 0.00 C ATOM 421 CD1 LEU A 27 2.183 1.357 -1.609 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.204 0.975 -2.227 1.00 0.00 C ATOM 0 H LEU A 27 -0.033 -2.565 -3.091 1.00 0.00 H new ATOM 0 HA LEU A 27 2.187 -0.669 -3.359 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.343 -1.485 -1.152 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.010 -1.182 -0.705 1.00 0.00 H new ATOM 0 HG LEU A 27 0.618 0.748 -0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.957 2.420 -1.522 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.962 1.092 -0.894 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.530 1.141 -2.620 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.385 2.043 -2.110 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.057 0.763 -3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.105 0.423 -1.959 1.00 0.00 H new ATOM 434 N ALA A 28 3.901 -2.366 -2.934 1.00 0.00 N ATOM 435 CA ALA A 28 4.932 -3.313 -2.650 1.00 0.00 C ATOM 436 C ALA A 28 5.228 -3.272 -1.163 1.00 0.00 C ATOM 437 O ALA A 28 5.114 -2.216 -0.519 1.00 0.00 O ATOM 438 CB ALA A 28 6.164 -3.030 -3.484 1.00 0.00 C ATOM 0 H ALA A 28 4.213 -1.531 -3.429 1.00 0.00 H new ATOM 0 HA ALA A 28 4.603 -4.318 -2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.937 -3.763 -3.252 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.910 -3.094 -4.542 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.534 -2.030 -3.259 1.00 0.00 H new ATOM 444 N LEU A 29 5.577 -4.411 -0.638 1.00 0.00 N ATOM 445 CA LEU A 29 5.807 -4.635 0.798 1.00 0.00 C ATOM 446 C LEU A 29 6.749 -3.642 1.533 1.00 0.00 C ATOM 447 O LEU A 29 6.693 -3.558 2.751 1.00 0.00 O ATOM 448 CB LEU A 29 6.211 -6.092 1.056 1.00 0.00 C ATOM 449 CG LEU A 29 5.066 -7.119 1.281 1.00 0.00 C ATOM 450 CD1 LEU A 29 3.955 -6.998 0.250 1.00 0.00 C ATOM 451 CD2 LEU A 29 5.631 -8.515 1.236 1.00 0.00 C ATOM 0 H LEU A 29 5.719 -5.251 -1.200 1.00 0.00 H new ATOM 0 HA LEU A 29 4.840 -4.420 1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.808 -6.432 0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.860 -6.112 1.932 1.00 0.00 H new ATOM 0 HG LEU A 29 4.630 -6.906 2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.184 -7.740 0.457 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.521 -5.999 0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.363 -7.168 -0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.830 -9.237 1.394 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.091 -8.690 0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.381 -8.629 2.018 1.00 0.00 H new ATOM 463 N THR A 30 7.584 -2.894 0.843 1.00 0.00 N ATOM 464 CA THR A 30 8.436 -1.953 1.561 1.00 0.00 C ATOM 465 C THR A 30 7.723 -0.584 1.707 1.00 0.00 C ATOM 466 O THR A 30 7.804 0.073 2.752 1.00 0.00 O ATOM 467 CB THR A 30 9.779 -1.745 0.834 1.00 0.00 C ATOM 468 OG1 THR A 30 10.251 -3.010 0.323 1.00 0.00 O ATOM 469 CG2 THR A 30 10.824 -1.184 1.793 1.00 0.00 C ATOM 0 H THR A 30 7.695 -2.910 -0.171 1.00 0.00 H new ATOM 0 HA THR A 30 8.632 -2.375 2.547 1.00 0.00 H new ATOM 0 HB THR A 30 9.625 -1.041 0.017 1.00 0.00 H new ATOM 0 HG1 THR A 30 11.104 -2.878 -0.141 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.766 -1.043 1.263 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.481 -0.226 2.185 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.972 -1.881 2.618 1.00 0.00 H new ATOM 477 N ALA A 31 6.988 -0.192 0.673 1.00 0.00 N ATOM 478 CA ALA A 31 6.337 1.119 0.623 1.00 0.00 C ATOM 479 C ALA A 31 4.945 1.110 1.248 1.00 0.00 C ATOM 480 O ALA A 31 4.363 2.177 1.494 1.00 0.00 O ATOM 481 CB ALA A 31 6.264 1.610 -0.814 1.00 0.00 C ATOM 0 H ALA A 31 6.825 -0.768 -0.153 1.00 0.00 H new ATOM 0 HA ALA A 31 6.946 1.802 1.215 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.778 2.585 -0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.272 1.695 -1.221 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.690 0.902 -1.412 1.00 0.00 H new ATOM 487 N ILE A 32 4.413 -0.085 1.505 1.00 0.00 N ATOM 488 CA ILE A 32 3.074 -0.237 2.090 1.00 0.00 C ATOM 489 C ILE A 32 2.935 0.524 3.418 1.00 0.00 C ATOM 490 O ILE A 32 1.909 1.150 3.657 1.00 0.00 O ATOM 491 CB ILE A 32 2.649 -1.743 2.264 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.239 -1.874 2.884 1.00 0.00 C ATOM 493 CG2 ILE A 32 3.655 -2.515 3.098 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.114 -1.300 2.043 1.00 0.00 C ATOM 0 H ILE A 32 4.889 -0.968 1.317 1.00 0.00 H new ATOM 0 HA ILE A 32 2.387 0.209 1.371 1.00 0.00 H new ATOM 0 HB ILE A 32 2.624 -2.175 1.264 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.035 -2.929 3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.237 -1.377 3.854 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.328 -3.550 3.196 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.630 -2.487 2.611 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.731 -2.063 4.087 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.835 -1.439 2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.287 -0.236 1.882 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.081 -1.812 1.081 1.00 0.00 H new ATOM 506 N VAL A 33 3.989 0.517 4.233 1.00 0.00 N ATOM 507 CA VAL A 33 3.964 1.203 5.518 1.00 0.00 C ATOM 508 C VAL A 33 3.783 2.716 5.329 1.00 0.00 C ATOM 509 O VAL A 33 2.885 3.317 5.942 1.00 0.00 O ATOM 510 CB VAL A 33 5.215 0.866 6.415 1.00 0.00 C ATOM 511 CG1 VAL A 33 6.536 1.170 5.714 1.00 0.00 C ATOM 512 CG2 VAL A 33 5.140 1.592 7.755 1.00 0.00 C ATOM 0 H VAL A 33 4.868 0.044 4.024 1.00 0.00 H new ATOM 0 HA VAL A 33 3.098 0.827 6.063 1.00 0.00 H new ATOM 0 HB VAL A 33 5.188 -0.208 6.597 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.365 0.920 6.376 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.608 0.578 4.802 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.579 2.230 5.463 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.016 1.342 8.354 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.113 2.668 7.585 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.238 1.286 8.285 1.00 0.00 H new ATOM 522 N ASP A 34 4.586 3.299 4.420 1.00 0.00 N ATOM 523 CA ASP A 34 4.520 4.728 4.099 1.00 0.00 C ATOM 524 C ASP A 34 3.132 5.073 3.671 1.00 0.00 C ATOM 525 O ASP A 34 2.457 5.919 4.292 1.00 0.00 O ATOM 526 CB ASP A 34 5.467 5.116 2.946 1.00 0.00 C ATOM 527 CG ASP A 34 6.939 5.075 3.273 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.480 6.087 3.765 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.608 4.063 2.962 1.00 0.00 O ATOM 0 H ASP A 34 5.295 2.791 3.892 1.00 0.00 H new ATOM 0 HA ASP A 34 4.818 5.270 4.997 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.281 4.448 2.105 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.214 6.123 2.615 1.00 0.00 H new ATOM 534 N HIS A 35 2.680 4.364 2.638 1.00 0.00 N ATOM 535 CA HIS A 35 1.367 4.571 2.075 1.00 0.00 C ATOM 536 C HIS A 35 0.293 4.455 3.124 1.00 0.00 C ATOM 537 O HIS A 35 -0.468 5.369 3.309 1.00 0.00 O ATOM 538 CB HIS A 35 1.070 3.596 0.907 1.00 0.00 C ATOM 539 CG HIS A 35 -0.366 3.673 0.401 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.750 4.376 -0.701 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.496 3.179 0.938 1.00 0.00 C ATOM 542 CE1 HIS A 35 -2.068 4.330 -0.838 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.556 3.603 0.190 1.00 0.00 N ATOM 0 H HIS A 35 3.221 3.633 2.175 1.00 0.00 H new ATOM 0 HA HIS A 35 1.361 5.586 1.677 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.749 3.812 0.082 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.278 2.577 1.233 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.115 4.867 -1.330 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.555 2.551 1.815 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.645 4.790 -1.627 1.00 0.00 H new ATOM 551 N LEU A 36 0.248 3.333 3.814 1.00 0.00 N ATOM 552 CA LEU A 36 -0.835 3.058 4.744 1.00 0.00 C ATOM 553 C LEU A 36 -0.858 4.097 5.860 1.00 0.00 C ATOM 554 O LEU A 36 -1.911 4.423 6.401 1.00 0.00 O ATOM 555 CB LEU A 36 -0.719 1.637 5.308 1.00 0.00 C ATOM 556 CG LEU A 36 -1.937 1.117 6.069 1.00 0.00 C ATOM 557 CD1 LEU A 36 -3.123 0.923 5.134 1.00 0.00 C ATOM 558 CD2 LEU A 36 -1.613 -0.165 6.816 1.00 0.00 C ATOM 0 H LEU A 36 0.949 2.594 3.750 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.780 3.124 4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.513 0.956 4.483 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.143 1.601 5.974 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.213 1.869 6.808 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.977 0.552 5.701 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.381 1.876 4.671 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.861 0.202 4.359 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.500 -0.510 7.348 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.295 -0.929 6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.812 0.023 7.531 1.00 0.00 H new ATOM 570 N GLU A 37 0.295 4.644 6.153 1.00 0.00 N ATOM 571 CA GLU A 37 0.419 5.669 7.140 1.00 0.00 C ATOM 572 C GLU A 37 -0.040 7.051 6.619 1.00 0.00 C ATOM 573 O GLU A 37 -0.662 7.805 7.369 1.00 0.00 O ATOM 574 CB GLU A 37 1.853 5.747 7.620 1.00 0.00 C ATOM 575 CG GLU A 37 2.105 6.816 8.652 1.00 0.00 C ATOM 576 CD GLU A 37 3.545 6.924 8.989 1.00 0.00 C ATOM 577 OE1 GLU A 37 4.298 7.520 8.196 1.00 0.00 O ATOM 578 OE2 GLU A 37 3.956 6.425 10.048 1.00 0.00 O ATOM 0 H GLU A 37 1.175 4.384 5.707 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.238 5.404 7.969 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.137 4.781 8.038 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.502 5.926 6.762 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.746 7.775 8.278 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.536 6.592 9.554 1.00 0.00 H new ATOM 585 N ASN A 38 0.218 7.388 5.347 1.00 0.00 N ATOM 586 CA ASN A 38 -0.061 8.757 4.918 1.00 0.00 C ATOM 587 C ASN A 38 -1.238 8.814 4.017 1.00 0.00 C ATOM 588 O ASN A 38 -1.630 9.897 3.571 1.00 0.00 O ATOM 589 CB ASN A 38 1.161 9.422 4.228 1.00 0.00 C ATOM 590 CG ASN A 38 1.385 8.979 2.776 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.864 9.735 1.831 1.00 0.00 O flip ATOM 592 ND2 ASN A 38 2.049 7.994 2.510 1.00 0.00 N flip ATOM 0 H ASN A 38 0.599 6.766 4.634 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.282 9.319 5.825 1.00 0.00 H new ATOM 0 HB2 ASN A 38 1.031 10.504 4.249 1.00 0.00 H new ATOM 0 HB3 ASN A 38 2.057 9.197 4.807 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.441 7.425 3.261 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.213 7.737 1.537 1.00 0.00 H new ATOM 599 N HIS A 39 -1.821 7.679 3.759 1.00 0.00 N ATOM 600 CA HIS A 39 -2.877 7.619 2.803 1.00 0.00 C ATOM 601 C HIS A 39 -4.124 8.348 3.279 1.00 0.00 C ATOM 602 O HIS A 39 -4.255 8.654 4.485 1.00 0.00 O ATOM 603 CB HIS A 39 -3.186 6.189 2.322 1.00 0.00 C ATOM 604 CG HIS A 39 -4.012 5.292 3.235 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.690 4.160 2.759 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.257 5.344 4.558 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.327 3.593 3.797 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.059 4.296 4.867 1.00 0.00 N ATOM 0 H HIS A 39 -1.582 6.789 4.197 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.511 8.151 1.925 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.706 6.263 1.367 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.237 5.688 2.131 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.882 6.086 5.248 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.950 2.712 3.755 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.405 4.085 5.803 1.00 0.00 H new ATOM 616 N CYS A 40 -5.022 8.594 2.356 1.00 0.00 N ATOM 617 CA CYS A 40 -6.251 9.289 2.624 1.00 0.00 C ATOM 618 C CYS A 40 -7.058 8.616 3.736 1.00 0.00 C ATOM 619 O CYS A 40 -7.396 7.406 3.665 1.00 0.00 O ATOM 620 CB CYS A 40 -7.073 9.399 1.345 1.00 0.00 C ATOM 621 SG CYS A 40 -7.382 7.817 0.533 1.00 0.00 S ATOM 0 H CYS A 40 -4.914 8.311 1.382 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.002 10.290 2.975 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -8.029 9.869 1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.556 10.058 0.648 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.088 8.011 -0.541 1.00 0.00 H new ATOM 627 N ALA A 41 -7.335 9.390 4.758 1.00 0.00 N ATOM 628 CA ALA A 41 -8.107 8.958 5.893 1.00 0.00 C ATOM 629 C ALA A 41 -9.535 8.648 5.472 1.00 0.00 C ATOM 630 O ALA A 41 -10.001 9.107 4.417 1.00 0.00 O ATOM 631 CB ALA A 41 -8.082 10.013 6.977 1.00 0.00 C ATOM 0 H ALA A 41 -7.022 10.359 4.823 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.664 8.046 6.294 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.670 9.673 7.829 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.053 10.187 7.292 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -8.505 10.941 6.592 1.00 0.00 H new ATOM 637 N GLY A 42 -10.205 7.849 6.245 1.00 0.00 N ATOM 638 CA GLY A 42 -11.535 7.460 5.893 1.00 0.00 C ATOM 639 C GLY A 42 -11.568 6.013 5.492 1.00 0.00 C ATOM 640 O GLY A 42 -12.456 5.571 4.760 1.00 0.00 O ATOM 0 H GLY A 42 -9.855 7.456 7.119 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.205 7.625 6.737 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.897 8.080 5.073 1.00 0.00 H new ATOM 644 N ALA A 43 -10.567 5.277 5.913 1.00 0.00 N ATOM 645 CA ALA A 43 -10.479 3.886 5.579 1.00 0.00 C ATOM 646 C ALA A 43 -11.083 3.035 6.682 1.00 0.00 C ATOM 647 O ALA A 43 -10.439 2.764 7.690 1.00 0.00 O ATOM 648 CB ALA A 43 -9.025 3.494 5.349 1.00 0.00 C ATOM 0 H ALA A 43 -9.801 5.626 6.490 1.00 0.00 H new ATOM 0 HA ALA A 43 -11.041 3.713 4.661 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.969 2.435 5.096 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.614 4.085 4.530 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.450 3.681 6.256 1.00 0.00 H new ATOM 654 N SER A 44 -12.314 2.656 6.488 1.00 0.00 N ATOM 655 CA SER A 44 -13.060 1.771 7.361 1.00 0.00 C ATOM 656 C SER A 44 -14.297 1.339 6.581 1.00 0.00 C ATOM 657 O SER A 44 -15.399 1.851 6.850 1.00 0.00 O ATOM 658 CB SER A 44 -13.486 2.465 8.689 1.00 0.00 C ATOM 659 OG SER A 44 -12.367 2.911 9.457 1.00 0.00 O ATOM 660 OXT SER A 44 -14.141 0.593 5.593 1.00 0.00 O ATOM 0 H SER A 44 -12.857 2.965 5.682 1.00 0.00 H new ATOM 0 HA SER A 44 -12.436 0.925 7.647 1.00 0.00 H new ATOM 0 HB2 SER A 44 -14.128 3.316 8.461 1.00 0.00 H new ATOM 0 HB3 SER A 44 -14.078 1.770 9.285 1.00 0.00 H new ATOM 0 HG SER A 44 -11.541 2.557 9.067 1.00 0.00 H new TER 666 SER A 44 HETATM 667 ZN ZN A 101 -4.547 3.400 0.790 1.00 0.00 ZN