USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 396 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 36 CYS SG : rot 174:sc= 0.957 USER MOD Set 1.2: A 39 CYS SG : rot -82:sc= -4.07! USER MOD Set 1.3: A 44 HIS :FLIP no HE2:sc= -7.42! C(o=-11!,f=-9.8!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0.694 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= -4.63! USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= -2.17 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -6.33! C(o=-12!,f=-21!) USER MOD Set 2.4: A 28 CYS SG : rot 46:sc= 1.16 USER MOD Set 3.1: A 5 ASN :FLIP amide:sc= 0.0299 X(o=-0.8,f=-0.76) USER MOD Set 3.2: A 8 ASN :FLIP amide:sc= -0.795 F(o=-7.4!,f=-0.76) USER MOD Single : A 2 GLN : amide:sc= 0.334 K(o=0.33,f=-1.7!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -5.59! C(o=-5.6!,f=-5.9!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.991! USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.049) USER MOD Single : A 17 ASN : amide:sc= -0.0224 X(o=-0.022,f=-0.00021) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -124:sc= -1.1 (180deg=-2.66!) USER MOD Single : A 27 ASN :FLIP amide:sc= -8.05! C(o=-12!,f=-8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -6.58! C(o=-6.6!,f=-14!) USER MOD Single : A 46 MET CE :methyl -141:sc= -1.28 (180deg=-3.57!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0191 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 -32.451 9.364 5.394 1.00 0.00 N ATOM 19 CA GLN A 2 -32.086 7.969 5.580 1.00 0.00 C ATOM 20 C GLN A 2 -33.306 7.070 5.372 1.00 0.00 C ATOM 21 O GLN A 2 -34.253 7.112 6.156 1.00 0.00 O ATOM 22 CB GLN A 2 -31.466 7.743 6.960 1.00 0.00 C ATOM 23 CG GLN A 2 -30.163 6.950 6.852 1.00 0.00 C ATOM 24 CD GLN A 2 -30.442 5.448 6.758 1.00 0.00 C ATOM 25 OE1 GLN A 2 -30.558 4.878 5.686 1.00 0.00 O ATOM 26 NE2 GLN A 2 -30.541 4.842 7.938 1.00 0.00 N ATOM 0 HA GLN A 2 -31.335 7.707 4.835 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -31.273 8.704 7.438 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -32.171 7.207 7.596 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -29.606 7.276 5.973 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -29.536 7.154 7.720 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -30.433 5.380 8.798 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -30.725 3.840 7.983 1.00 0.00 H new ATOM 35 N LYS A 3 -33.243 6.276 4.313 1.00 0.00 N ATOM 36 CA LYS A 3 -34.331 5.367 3.993 1.00 0.00 C ATOM 37 C LYS A 3 -34.558 4.416 5.171 1.00 0.00 C ATOM 38 O LYS A 3 -35.699 4.117 5.520 1.00 0.00 O ATOM 39 CB LYS A 3 -34.061 4.652 2.668 1.00 0.00 C ATOM 40 CG LYS A 3 -32.859 3.712 2.789 1.00 0.00 C ATOM 41 CD LYS A 3 -32.716 2.842 1.538 1.00 0.00 C ATOM 42 CE LYS A 3 -31.934 1.563 1.845 1.00 0.00 C ATOM 43 NZ LYS A 3 -32.441 0.438 1.029 1.00 0.00 N ATOM 0 H LYS A 3 -32.456 6.243 3.666 1.00 0.00 H new ATOM 0 HA LYS A 3 -35.259 5.920 3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -34.943 4.085 2.370 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -33.875 5.387 1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -31.950 4.295 2.937 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -32.976 3.077 3.667 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -33.704 2.585 1.155 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -32.207 3.405 0.756 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -30.875 1.719 1.641 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -32.022 1.321 2.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -31.900 -0.422 1.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -33.446 0.279 1.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -32.334 0.665 0.020 1.00 0.00 H new ATOM 57 N GLY A 4 -33.454 3.968 5.749 1.00 0.00 N ATOM 58 CA GLY A 4 -33.518 3.057 6.879 1.00 0.00 C ATOM 59 C GLY A 4 -34.297 3.679 8.040 1.00 0.00 C ATOM 60 O GLY A 4 -34.851 2.963 8.873 1.00 0.00 O ATOM 0 H GLY A 4 -32.510 4.219 5.456 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -33.995 2.126 6.574 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -32.509 2.806 7.206 1.00 0.00 H new ATOM 64 N ASN A 5 -34.314 5.003 8.058 1.00 0.00 N ATOM 65 CA ASN A 5 -35.016 5.728 9.103 1.00 0.00 C ATOM 66 C ASN A 5 -36.485 5.302 9.116 1.00 0.00 C ATOM 67 O ASN A 5 -37.103 5.221 10.176 1.00 0.00 O ATOM 68 CB ASN A 5 -34.964 7.237 8.857 1.00 0.00 C ATOM 69 CG ASN A 5 -35.009 8.010 10.176 1.00 0.00 C ATOM 70 OD1 ASN A 5 -33.967 8.815 10.368 1.00 0.00 O flip ATOM 71 ND2 ASN A 5 -35.928 7.885 10.968 1.00 0.00 N flip ATOM 0 H ASN A 5 -33.853 5.593 7.365 1.00 0.00 H new ATOM 0 HA ASN A 5 -34.533 5.500 10.053 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -34.053 7.489 8.315 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -35.803 7.535 8.228 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -36.698 7.250 10.759 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -35.926 8.416 11.839 1.00 0.00 H new ATOM 78 N PHE A 6 -37.002 5.039 7.924 1.00 0.00 N ATOM 79 CA PHE A 6 -38.387 4.622 7.785 1.00 0.00 C ATOM 80 C PHE A 6 -38.655 3.337 8.570 1.00 0.00 C ATOM 81 O PHE A 6 -39.795 3.056 8.937 1.00 0.00 O ATOM 82 CB PHE A 6 -38.626 4.357 6.297 1.00 0.00 C ATOM 83 CG PHE A 6 -40.060 4.631 5.839 1.00 0.00 C ATOM 84 CD1 PHE A 6 -41.081 3.858 6.297 1.00 0.00 C ATOM 85 CD2 PHE A 6 -40.313 5.648 4.972 1.00 0.00 C ATOM 86 CE1 PHE A 6 -42.411 4.113 5.872 1.00 0.00 C ATOM 87 CE2 PHE A 6 -41.644 5.903 4.546 1.00 0.00 C ATOM 88 CZ PHE A 6 -42.665 5.130 5.004 1.00 0.00 C ATOM 0 H PHE A 6 -36.487 5.107 7.046 1.00 0.00 H new ATOM 0 HA PHE A 6 -39.050 5.396 8.172 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -37.945 4.977 5.714 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -38.378 3.318 6.079 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -40.880 3.050 6.984 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -39.502 6.261 4.608 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -43.222 3.500 6.237 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -41.845 6.711 3.858 1.00 0.00 H new ATOM 0 HZ PHE A 6 -43.677 5.323 4.679 1.00 0.00 H new ATOM 98 N ARG A 7 -37.585 2.592 8.805 1.00 0.00 N ATOM 99 CA ARG A 7 -37.691 1.342 9.540 1.00 0.00 C ATOM 100 C ARG A 7 -38.230 1.600 10.949 1.00 0.00 C ATOM 101 O ARG A 7 -38.639 0.669 11.641 1.00 0.00 O ATOM 102 CB ARG A 7 -36.332 0.646 9.641 1.00 0.00 C ATOM 103 CG ARG A 7 -36.502 -0.854 9.890 1.00 0.00 C ATOM 104 CD ARG A 7 -36.479 -1.634 8.574 1.00 0.00 C ATOM 105 NE ARG A 7 -36.845 -3.047 8.817 1.00 0.00 N ATOM 106 CZ ARG A 7 -35.976 -3.992 9.203 1.00 0.00 C ATOM 107 NH1 ARG A 7 -34.687 -3.681 9.390 1.00 0.00 N ATOM 108 NH2 ARG A 7 -36.398 -5.249 9.398 1.00 0.00 N ATOM 0 H ARG A 7 -36.641 2.829 8.500 1.00 0.00 H new ATOM 0 HA ARG A 7 -38.379 0.694 8.997 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -35.769 0.804 8.721 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -35.752 1.089 10.450 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -35.705 -1.211 10.542 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -37.443 -1.036 10.408 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -37.175 -1.186 7.864 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -35.487 -1.579 8.126 1.00 0.00 H new ATOM 0 HE ARG A 7 -37.819 -3.319 8.682 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -34.366 -2.725 9.239 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -34.026 -4.400 9.684 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -37.379 -5.486 9.253 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -35.738 -5.969 9.692 1.00 0.00 H new ATOM 122 N ASN A 8 -38.213 2.868 11.332 1.00 0.00 N ATOM 123 CA ASN A 8 -38.695 3.260 12.646 1.00 0.00 C ATOM 124 C ASN A 8 -40.177 2.895 12.771 1.00 0.00 C ATOM 125 O ASN A 8 -40.727 2.891 13.870 1.00 0.00 O ATOM 126 CB ASN A 8 -38.561 4.770 12.854 1.00 0.00 C ATOM 127 CG ASN A 8 -39.593 5.532 12.020 1.00 0.00 C ATOM 128 OD1 ASN A 8 -40.824 5.501 12.520 1.00 0.00 O flip ATOM 129 ND2 ASN A 8 -39.289 6.111 10.989 1.00 0.00 N flip ATOM 0 H ASN A 8 -37.873 3.638 10.755 1.00 0.00 H new ATOM 0 HA ASN A 8 -38.098 2.738 13.394 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -38.693 5.008 13.909 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -37.557 5.091 12.578 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -38.323 6.095 10.661 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -40.001 6.611 10.456 1.00 0.00 H new ATOM 136 N GLN A 9 -40.777 2.598 11.628 1.00 0.00 N ATOM 137 CA GLN A 9 -42.183 2.233 11.596 1.00 0.00 C ATOM 138 C GLN A 9 -42.447 1.052 12.533 1.00 0.00 C ATOM 139 O GLN A 9 -43.567 0.867 13.005 1.00 0.00 O ATOM 140 CB GLN A 9 -42.634 1.911 10.170 1.00 0.00 C ATOM 141 CG GLN A 9 -44.147 2.083 10.020 1.00 0.00 C ATOM 142 CD GLN A 9 -44.477 3.308 9.165 1.00 0.00 C ATOM 143 OE1 GLN A 9 -43.680 3.775 8.369 1.00 0.00 O ATOM 144 NE2 GLN A 9 -45.695 3.801 9.375 1.00 0.00 N ATOM 0 H GLN A 9 -40.316 2.603 10.718 1.00 0.00 H new ATOM 0 HA GLN A 9 -42.767 3.086 11.943 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -42.119 2.564 9.466 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -42.354 0.888 9.919 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -44.575 1.190 9.563 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -44.604 2.188 11.004 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -46.313 3.361 10.057 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -46.011 4.619 8.854 1.00 0.00 H new ATOM 153 N ARG A 10 -41.395 0.283 12.774 1.00 0.00 N ATOM 154 CA ARG A 10 -41.499 -0.875 13.646 1.00 0.00 C ATOM 155 C ARG A 10 -42.029 -0.459 15.019 1.00 0.00 C ATOM 156 O ARG A 10 -42.616 -1.271 15.735 1.00 0.00 O ATOM 157 CB ARG A 10 -40.141 -1.558 13.817 1.00 0.00 C ATOM 158 CG ARG A 10 -40.297 -2.934 14.470 1.00 0.00 C ATOM 159 CD ARG A 10 -39.224 -3.161 15.537 1.00 0.00 C ATOM 160 NE ARG A 10 -39.738 -4.069 16.585 1.00 0.00 N ATOM 161 CZ ARG A 10 -39.981 -5.374 16.397 1.00 0.00 C ATOM 162 NH1 ARG A 10 -39.757 -5.930 15.199 1.00 0.00 N ATOM 163 NH2 ARG A 10 -40.445 -6.121 17.406 1.00 0.00 N ATOM 0 H ARG A 10 -40.467 0.439 12.381 1.00 0.00 H new ATOM 0 HA ARG A 10 -42.191 -1.578 13.183 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -39.659 -1.665 12.845 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -39.490 -0.933 14.428 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -41.286 -3.016 14.921 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -40.228 -3.711 13.709 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -38.330 -3.587 15.081 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -38.933 -2.209 15.980 1.00 0.00 H new ATOM 0 HE ARG A 10 -39.919 -3.678 17.509 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -39.402 -5.361 14.431 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -39.942 -6.923 15.055 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -40.614 -5.697 18.318 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -40.630 -7.114 17.263 1.00 0.00 H new ATOM 177 N LYS A 11 -41.805 0.805 15.347 1.00 0.00 N ATOM 178 CA LYS A 11 -42.254 1.339 16.622 1.00 0.00 C ATOM 179 C LYS A 11 -43.134 2.565 16.375 1.00 0.00 C ATOM 180 O LYS A 11 -43.124 3.509 17.164 1.00 0.00 O ATOM 181 CB LYS A 11 -41.060 1.613 17.538 1.00 0.00 C ATOM 182 CG LYS A 11 -41.212 0.882 18.873 1.00 0.00 C ATOM 183 CD LYS A 11 -40.379 1.554 19.966 1.00 0.00 C ATOM 184 CE LYS A 11 -39.025 0.860 20.129 1.00 0.00 C ATOM 185 NZ LYS A 11 -38.060 1.757 20.802 1.00 0.00 N ATOM 0 H LYS A 11 -41.318 1.475 14.752 1.00 0.00 H new ATOM 0 HA LYS A 11 -42.868 0.607 17.147 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -40.140 1.294 17.048 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -40.971 2.685 17.715 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -42.262 0.870 19.167 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -40.900 -0.156 18.760 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -40.226 2.604 19.717 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -40.922 1.526 20.911 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -39.146 -0.055 20.710 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -38.639 0.569 19.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -37.147 1.270 20.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -37.931 2.618 20.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -38.423 2.014 21.742 1.00 0.00 H new ATOM 199 N THR A 12 -43.875 2.511 15.278 1.00 0.00 N ATOM 200 CA THR A 12 -44.760 3.606 14.918 1.00 0.00 C ATOM 201 C THR A 12 -43.982 4.700 14.183 1.00 0.00 C ATOM 202 O THR A 12 -42.766 4.811 14.334 1.00 0.00 O ATOM 203 CB THR A 12 -45.445 4.101 16.194 1.00 0.00 C ATOM 204 OG1 THR A 12 -45.690 2.911 16.939 1.00 0.00 O ATOM 205 CG2 THR A 12 -46.840 4.668 15.928 1.00 0.00 C ATOM 0 H THR A 12 -43.881 1.726 14.627 1.00 0.00 H new ATOM 0 HA THR A 12 -45.533 3.277 14.224 1.00 0.00 H new ATOM 0 HB THR A 12 -44.827 4.866 16.665 1.00 0.00 H new ATOM 0 HG1 THR A 12 -46.131 3.139 17.784 1.00 0.00 H new ATOM 0 HG21 THR A 12 -47.281 5.005 16.866 1.00 0.00 H new ATOM 0 HG22 THR A 12 -46.765 5.510 15.240 1.00 0.00 H new ATOM 0 HG23 THR A 12 -47.469 3.894 15.488 1.00 0.00 H new ATOM 213 N VAL A 13 -44.716 5.481 13.403 1.00 0.00 N ATOM 214 CA VAL A 13 -44.110 6.563 12.645 1.00 0.00 C ATOM 215 C VAL A 13 -44.887 7.855 12.899 1.00 0.00 C ATOM 216 O VAL A 13 -45.823 7.875 13.697 1.00 0.00 O ATOM 217 CB VAL A 13 -44.042 6.188 11.164 1.00 0.00 C ATOM 218 CG1 VAL A 13 -45.399 6.388 10.484 1.00 0.00 C ATOM 219 CG2 VAL A 13 -42.947 6.982 10.447 1.00 0.00 C ATOM 0 H VAL A 13 -45.724 5.386 13.280 1.00 0.00 H new ATOM 0 HA VAL A 13 -43.084 6.731 12.972 1.00 0.00 H new ATOM 0 HB VAL A 13 -43.787 5.130 11.098 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -45.323 6.114 9.432 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -46.145 5.759 10.969 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -45.697 7.433 10.566 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -42.920 6.696 9.395 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -43.158 8.048 10.528 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -41.982 6.768 10.906 1.00 0.00 H new ATOM 229 N LYS A 14 -44.471 8.904 12.206 1.00 0.00 N ATOM 230 CA LYS A 14 -45.116 10.199 12.346 1.00 0.00 C ATOM 231 C LYS A 14 -45.274 10.838 10.966 1.00 0.00 C ATOM 232 O LYS A 14 -44.307 10.945 10.213 1.00 0.00 O ATOM 233 CB LYS A 14 -44.353 11.072 13.345 1.00 0.00 C ATOM 234 CG LYS A 14 -45.017 12.443 13.493 1.00 0.00 C ATOM 235 CD LYS A 14 -45.048 12.882 14.958 1.00 0.00 C ATOM 236 CE LYS A 14 -45.229 14.397 15.073 1.00 0.00 C ATOM 237 NZ LYS A 14 -43.954 15.094 14.789 1.00 0.00 N ATOM 0 H LYS A 14 -43.694 8.884 11.545 1.00 0.00 H new ATOM 0 HA LYS A 14 -46.118 10.083 12.759 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -44.317 10.575 14.314 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -43.323 11.197 13.012 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -44.474 13.180 12.900 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -46.033 12.403 13.100 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -45.862 12.375 15.476 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -44.122 12.584 15.450 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -45.997 14.732 14.375 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -45.575 14.653 16.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -44.057 16.107 15.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -43.199 14.691 15.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -43.709 14.975 13.785 1.00 0.00 H new ATOM 251 N CYS A 15 -46.501 11.246 10.675 1.00 0.00 N ATOM 252 CA CYS A 15 -46.798 11.872 9.397 1.00 0.00 C ATOM 253 C CYS A 15 -46.366 13.337 9.469 1.00 0.00 C ATOM 254 O CYS A 15 -46.893 14.106 10.271 1.00 0.00 O ATOM 255 CB CYS A 15 -48.276 11.730 9.029 1.00 0.00 C ATOM 256 SG CYS A 15 -48.545 12.275 7.303 1.00 0.00 S ATOM 0 H CYS A 15 -47.301 11.155 11.302 1.00 0.00 H new ATOM 0 HA CYS A 15 -46.244 11.369 8.604 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -48.590 10.693 9.145 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -48.887 12.326 9.707 1.00 0.00 H new ATOM 0 HG CYS A 15 -49.803 12.149 6.999 1.00 0.00 H new ATOM 261 N PHE A 16 -45.410 13.681 8.618 1.00 0.00 N ATOM 262 CA PHE A 16 -44.901 15.042 8.574 1.00 0.00 C ATOM 263 C PHE A 16 -45.792 15.933 7.706 1.00 0.00 C ATOM 264 O PHE A 16 -45.396 17.035 7.332 1.00 0.00 O ATOM 265 CB PHE A 16 -43.504 14.977 7.953 1.00 0.00 C ATOM 266 CG PHE A 16 -43.465 15.351 6.469 1.00 0.00 C ATOM 267 CD1 PHE A 16 -44.078 14.557 5.551 1.00 0.00 C ATOM 268 CD2 PHE A 16 -42.818 16.478 6.070 1.00 0.00 C ATOM 269 CE1 PHE A 16 -44.042 14.905 4.174 1.00 0.00 C ATOM 270 CE2 PHE A 16 -42.781 16.827 4.693 1.00 0.00 C ATOM 271 CZ PHE A 16 -43.394 16.032 3.775 1.00 0.00 C ATOM 0 H PHE A 16 -44.975 13.041 7.954 1.00 0.00 H new ATOM 0 HA PHE A 16 -44.880 15.464 9.579 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -42.841 15.645 8.503 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -43.111 13.968 8.073 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -44.592 13.662 5.869 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -42.332 17.108 6.800 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -44.529 14.275 3.445 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -42.267 17.722 4.376 1.00 0.00 H new ATOM 0 HZ PHE A 16 -43.366 16.296 2.728 1.00 0.00 H new ATOM 281 N ASN A 17 -46.978 15.422 7.411 1.00 0.00 N ATOM 282 CA ASN A 17 -47.928 16.157 6.594 1.00 0.00 C ATOM 283 C ASN A 17 -49.157 16.503 7.436 1.00 0.00 C ATOM 284 O ASN A 17 -49.570 17.660 7.493 1.00 0.00 O ATOM 285 CB ASN A 17 -48.392 15.320 5.400 1.00 0.00 C ATOM 286 CG ASN A 17 -49.675 15.893 4.795 1.00 0.00 C ATOM 287 OD1 ASN A 17 -49.753 17.053 4.425 1.00 0.00 O ATOM 288 ND2 ASN A 17 -50.673 15.017 4.716 1.00 0.00 N ATOM 0 H ASN A 17 -47.303 14.507 7.723 1.00 0.00 H new ATOM 0 HA ASN A 17 -47.434 17.058 6.231 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -47.608 15.294 4.643 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -48.563 14.291 5.717 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -51.572 15.302 4.327 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -50.539 14.061 5.045 1.00 0.00 H new ATOM 295 N CYS A 18 -49.708 15.478 8.069 1.00 0.00 N ATOM 296 CA CYS A 18 -50.883 15.658 8.906 1.00 0.00 C ATOM 297 C CYS A 18 -50.429 15.705 10.367 1.00 0.00 C ATOM 298 O CYS A 18 -51.011 16.423 11.178 1.00 0.00 O ATOM 299 CB CYS A 18 -51.923 14.563 8.665 1.00 0.00 C ATOM 300 SG CYS A 18 -51.363 12.993 9.422 1.00 0.00 S ATOM 0 H CYS A 18 -49.363 14.519 8.019 1.00 0.00 H new ATOM 0 HA CYS A 18 -51.375 16.596 8.650 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -52.882 14.860 9.090 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -52.078 14.426 7.595 1.00 0.00 H new ATOM 0 HG CYS A 18 -52.253 12.069 9.214 1.00 0.00 H new ATOM 305 N GLY A 19 -49.395 14.930 10.657 1.00 0.00 N ATOM 306 CA GLY A 19 -48.857 14.873 12.006 1.00 0.00 C ATOM 307 C GLY A 19 -49.166 13.526 12.663 1.00 0.00 C ATOM 308 O GLY A 19 -48.312 12.948 13.334 1.00 0.00 O ATOM 0 H GLY A 19 -48.915 14.336 9.981 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -47.779 15.029 11.978 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -49.281 15.679 12.605 1.00 0.00 H new ATOM 312 N LYS A 20 -50.390 13.065 12.448 1.00 0.00 N ATOM 313 CA LYS A 20 -50.822 11.798 13.011 1.00 0.00 C ATOM 314 C LYS A 20 -49.685 10.779 12.896 1.00 0.00 C ATOM 315 O LYS A 20 -48.873 10.852 11.975 1.00 0.00 O ATOM 316 CB LYS A 20 -52.127 11.339 12.359 1.00 0.00 C ATOM 317 CG LYS A 20 -53.064 10.708 13.391 1.00 0.00 C ATOM 318 CD LYS A 20 -53.289 9.224 13.092 1.00 0.00 C ATOM 319 CE LYS A 20 -54.437 9.034 12.099 1.00 0.00 C ATOM 320 NZ LYS A 20 -55.113 7.738 12.331 1.00 0.00 N ATOM 0 H LYS A 20 -51.096 13.547 11.891 1.00 0.00 H new ATOM 0 HA LYS A 20 -51.045 11.909 14.072 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -52.620 12.189 11.887 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -51.910 10.618 11.571 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -52.641 10.822 14.389 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -54.020 11.232 13.388 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -52.376 8.788 12.686 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -53.512 8.692 14.017 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -55.154 9.849 12.202 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -54.054 9.074 11.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -55.890 7.625 11.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -54.430 6.963 12.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -55.495 7.714 13.298 1.00 0.00 H new ATOM 334 N GLU A 21 -49.665 9.853 13.843 1.00 0.00 N ATOM 335 CA GLU A 21 -48.642 8.821 13.859 1.00 0.00 C ATOM 336 C GLU A 21 -49.215 7.497 13.350 1.00 0.00 C ATOM 337 O GLU A 21 -50.431 7.304 13.346 1.00 0.00 O ATOM 338 CB GLU A 21 -48.048 8.660 15.259 1.00 0.00 C ATOM 339 CG GLU A 21 -49.149 8.442 16.300 1.00 0.00 C ATOM 340 CD GLU A 21 -49.387 9.714 17.118 1.00 0.00 C ATOM 341 OE1 GLU A 21 -50.220 10.530 16.668 1.00 0.00 O ATOM 342 OE2 GLU A 21 -48.732 9.839 18.175 1.00 0.00 O ATOM 0 H GLU A 21 -50.341 9.796 14.605 1.00 0.00 H new ATOM 0 HA GLU A 21 -47.836 9.125 13.191 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -47.359 7.815 15.271 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -47.469 9.547 15.517 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -50.073 8.147 15.802 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -48.870 7.624 16.965 1.00 0.00 H new ATOM 349 N GLY A 22 -48.315 6.620 12.933 1.00 0.00 N ATOM 350 CA GLY A 22 -48.716 5.320 12.423 1.00 0.00 C ATOM 351 C GLY A 22 -48.438 5.209 10.923 1.00 0.00 C ATOM 352 O GLY A 22 -48.153 4.124 10.420 1.00 0.00 O ATOM 0 H GLY A 22 -47.308 6.784 12.938 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -48.178 4.535 12.955 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -49.778 5.163 12.612 1.00 0.00 H new ATOM 356 N HIS A 23 -48.529 6.347 10.251 1.00 0.00 N ATOM 357 CA HIS A 23 -48.291 6.392 8.818 1.00 0.00 C ATOM 358 C HIS A 23 -47.505 7.656 8.468 1.00 0.00 C ATOM 359 O HIS A 23 -47.123 8.419 9.354 1.00 0.00 O ATOM 360 CB HIS A 23 -49.606 6.278 8.045 1.00 0.00 C ATOM 361 CG HIS A 23 -50.443 7.535 8.067 1.00 0.00 C ATOM 362 ND1 HIS A 23 -51.688 7.596 8.667 1.00 0.00 N ATOM 363 CD2 HIS A 23 -50.198 8.777 7.559 1.00 0.00 C ATOM 364 CE1 HIS A 23 -52.164 8.824 8.520 1.00 0.00 C ATOM 365 NE2 HIS A 23 -51.240 9.554 7.832 1.00 0.00 N ATOM 0 H HIS A 23 -48.764 7.246 10.672 1.00 0.00 H new ATOM 0 HA HIS A 23 -47.686 5.536 8.519 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -49.385 6.019 7.009 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -50.190 5.457 8.461 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -52.160 6.826 9.142 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -49.308 9.077 7.026 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -53.116 9.183 8.881 1.00 0.00 H new ATOM 373 N ILE A 24 -47.287 7.840 7.174 1.00 0.00 N ATOM 374 CA ILE A 24 -46.553 8.999 6.696 1.00 0.00 C ATOM 375 C ILE A 24 -47.363 9.692 5.598 1.00 0.00 C ATOM 376 O ILE A 24 -48.307 9.116 5.059 1.00 0.00 O ATOM 377 CB ILE A 24 -45.143 8.598 6.259 1.00 0.00 C ATOM 378 CG1 ILE A 24 -44.908 8.934 4.785 1.00 0.00 C ATOM 379 CG2 ILE A 24 -44.875 7.122 6.559 1.00 0.00 C ATOM 380 CD1 ILE A 24 -43.667 8.216 4.249 1.00 0.00 C ATOM 0 H ILE A 24 -47.606 7.206 6.442 1.00 0.00 H new ATOM 0 HA ILE A 24 -46.419 9.723 7.500 1.00 0.00 H new ATOM 0 HB ILE A 24 -44.428 9.181 6.840 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -45.781 8.645 4.199 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -44.788 10.011 4.669 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -43.866 6.863 6.239 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -44.972 6.945 7.630 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -45.596 6.505 6.022 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -43.523 8.472 3.199 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -42.792 8.525 4.821 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -43.801 7.138 4.344 1.00 0.00 H new ATOM 392 N ALA A 25 -46.963 10.919 5.297 1.00 0.00 N ATOM 393 CA ALA A 25 -47.640 11.696 4.273 1.00 0.00 C ATOM 394 C ALA A 25 -47.662 10.902 2.967 1.00 0.00 C ATOM 395 O ALA A 25 -48.719 10.713 2.368 1.00 0.00 O ATOM 396 CB ALA A 25 -46.946 13.052 4.120 1.00 0.00 C ATOM 0 H ALA A 25 -46.179 11.394 5.744 1.00 0.00 H new ATOM 0 HA ALA A 25 -48.674 11.889 4.558 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -47.453 13.636 3.352 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -46.984 13.589 5.068 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -45.906 12.898 3.831 1.00 0.00 H new ATOM 402 N LYS A 26 -46.481 10.456 2.562 1.00 0.00 N ATOM 403 CA LYS A 26 -46.351 9.686 1.338 1.00 0.00 C ATOM 404 C LYS A 26 -47.515 8.698 1.236 1.00 0.00 C ATOM 405 O LYS A 26 -47.896 8.292 0.138 1.00 0.00 O ATOM 406 CB LYS A 26 -44.974 9.023 1.264 1.00 0.00 C ATOM 407 CG LYS A 26 -45.056 7.544 1.648 1.00 0.00 C ATOM 408 CD LYS A 26 -43.710 6.847 1.439 1.00 0.00 C ATOM 409 CE LYS A 26 -43.063 7.289 0.125 1.00 0.00 C ATOM 410 NZ LYS A 26 -42.241 8.502 0.335 1.00 0.00 N ATOM 0 H LYS A 26 -45.606 10.614 3.061 1.00 0.00 H new ATOM 0 HA LYS A 26 -46.410 10.341 0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -44.574 9.119 0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -44.282 9.538 1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -45.359 7.452 2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -45.822 7.051 1.049 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -43.045 7.076 2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -43.853 5.766 1.433 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -42.442 6.485 -0.270 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -43.835 7.490 -0.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -42.561 9.254 -0.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -42.341 8.823 1.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -41.243 8.283 0.142 1.00 0.00 H new ATOM 424 N ASN A 27 -48.048 8.340 2.394 1.00 0.00 N ATOM 425 CA ASN A 27 -49.162 7.408 2.449 1.00 0.00 C ATOM 426 C ASN A 27 -50.081 7.786 3.612 1.00 0.00 C ATOM 427 O ASN A 27 -50.320 6.977 4.507 1.00 0.00 O ATOM 428 CB ASN A 27 -48.671 5.977 2.681 1.00 0.00 C ATOM 429 CG ASN A 27 -47.193 5.961 3.075 1.00 0.00 C ATOM 430 OD1 ASN A 27 -46.906 6.723 4.127 1.00 0.00 O flip ATOM 431 ND2 ASN A 27 -46.367 5.302 2.465 1.00 0.00 N flip ATOM 0 H ASN A 27 -47.730 8.678 3.302 1.00 0.00 H new ATOM 0 HA ASN A 27 -49.692 7.459 1.498 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -49.265 5.508 3.465 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -48.816 5.388 1.775 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -46.654 4.738 1.665 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -45.389 5.315 2.755 1.00 0.00 H new ATOM 438 N CYS A 28 -50.573 9.015 3.561 1.00 0.00 N ATOM 439 CA CYS A 28 -51.460 9.510 4.600 1.00 0.00 C ATOM 440 C CYS A 28 -52.869 8.982 4.319 1.00 0.00 C ATOM 441 O CYS A 28 -53.325 8.998 3.177 1.00 0.00 O ATOM 442 CB CYS A 28 -51.431 11.037 4.688 1.00 0.00 C ATOM 443 SG CYS A 28 -52.472 11.603 6.082 1.00 0.00 S ATOM 0 H CYS A 28 -50.374 9.683 2.816 1.00 0.00 H new ATOM 0 HA CYS A 28 -51.124 9.149 5.572 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -50.406 11.382 4.825 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -51.791 11.470 3.755 1.00 0.00 H new ATOM 0 HG CYS A 28 -52.220 10.880 7.133 1.00 0.00 H new ATOM 448 N ARG A 29 -53.517 8.526 5.380 1.00 0.00 N ATOM 449 CA ARG A 29 -54.864 7.994 5.263 1.00 0.00 C ATOM 450 C ARG A 29 -55.795 9.039 4.644 1.00 0.00 C ATOM 451 O ARG A 29 -56.753 8.693 3.955 1.00 0.00 O ATOM 452 CB ARG A 29 -55.413 7.577 6.629 1.00 0.00 C ATOM 453 CG ARG A 29 -55.117 6.102 6.911 1.00 0.00 C ATOM 454 CD ARG A 29 -55.464 5.741 8.356 1.00 0.00 C ATOM 455 NE ARG A 29 -56.923 5.863 8.572 1.00 0.00 N ATOM 456 CZ ARG A 29 -57.553 5.467 9.687 1.00 0.00 C ATOM 457 NH1 ARG A 29 -56.856 4.920 10.692 1.00 0.00 N ATOM 458 NH2 ARG A 29 -58.880 5.616 9.795 1.00 0.00 N ATOM 0 H ARG A 29 -53.134 8.514 6.325 1.00 0.00 H new ATOM 0 HA ARG A 29 -54.819 7.115 4.619 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -54.969 8.196 7.408 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -56.489 7.748 6.660 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -55.690 5.475 6.228 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -54.063 5.896 6.724 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -55.140 4.723 8.573 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -54.930 6.399 9.042 1.00 0.00 H new ATOM 0 HE ARG A 29 -57.484 6.274 7.826 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -55.846 4.805 10.609 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -57.335 4.619 11.540 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -59.411 6.031 9.029 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -59.360 5.315 10.643 1.00 0.00 H new ATOM 472 N ALA A 30 -55.482 10.298 4.913 1.00 0.00 N ATOM 473 CA ALA A 30 -56.278 11.396 4.392 1.00 0.00 C ATOM 474 C ALA A 30 -56.711 11.071 2.962 1.00 0.00 C ATOM 475 O ALA A 30 -55.938 10.510 2.187 1.00 0.00 O ATOM 476 CB ALA A 30 -55.476 12.696 4.478 1.00 0.00 C ATOM 0 H ALA A 30 -54.687 10.582 5.486 1.00 0.00 H new ATOM 0 HA ALA A 30 -57.181 11.532 4.987 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -56.074 13.519 4.087 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -55.219 12.897 5.518 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -54.563 12.600 3.890 1.00 0.00 H new ATOM 482 N PRO A 31 -57.979 11.450 2.644 1.00 0.00 N ATOM 483 CA PRO A 31 -58.523 11.205 1.319 1.00 0.00 C ATOM 484 C PRO A 31 -57.940 12.183 0.298 1.00 0.00 C ATOM 485 O PRO A 31 -57.764 11.835 -0.870 1.00 0.00 O ATOM 486 CB PRO A 31 -60.028 11.343 1.481 1.00 0.00 C ATOM 487 CG PRO A 31 -60.239 12.113 2.775 1.00 0.00 C ATOM 488 CD PRO A 31 -58.923 12.117 3.535 1.00 0.00 C ATOM 0 HA PRO A 31 -58.266 10.218 0.934 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -60.465 11.874 0.635 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -60.507 10.365 1.526 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -60.561 13.133 2.564 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -61.023 11.648 3.372 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -58.601 13.133 3.764 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -59.012 11.589 4.484 1.00 0.00 H new ATOM 496 N ARG A 32 -57.655 13.386 0.773 1.00 0.00 N ATOM 497 CA ARG A 32 -57.094 14.416 -0.085 1.00 0.00 C ATOM 498 C ARG A 32 -58.158 14.936 -1.054 1.00 0.00 C ATOM 499 O ARG A 32 -58.857 14.151 -1.695 1.00 0.00 O ATOM 500 CB ARG A 32 -55.904 13.881 -0.883 1.00 0.00 C ATOM 501 CG ARG A 32 -54.968 15.017 -1.300 1.00 0.00 C ATOM 502 CD ARG A 32 -55.411 15.633 -2.628 1.00 0.00 C ATOM 503 NE ARG A 32 -55.253 14.648 -3.721 1.00 0.00 N ATOM 504 CZ ARG A 32 -55.916 14.703 -4.884 1.00 0.00 C ATOM 505 NH1 ARG A 32 -56.787 15.697 -5.112 1.00 0.00 N ATOM 506 NH2 ARG A 32 -55.709 13.766 -5.819 1.00 0.00 N ATOM 0 H ARG A 32 -57.802 13.671 1.741 1.00 0.00 H new ATOM 0 HA ARG A 32 -56.751 15.230 0.554 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -55.356 13.155 -0.282 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -56.262 13.356 -1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -54.954 15.784 -0.526 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -53.950 14.639 -1.392 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -56.451 15.951 -2.562 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -54.819 16.523 -2.841 1.00 0.00 H new ATOM 0 HE ARG A 32 -54.598 13.879 -3.580 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -56.944 16.410 -4.400 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -57.292 15.740 -5.997 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -55.046 13.010 -5.646 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -56.214 13.808 -6.704 1.00 0.00 H new ATOM 520 N LYS A 33 -58.247 16.256 -1.134 1.00 0.00 N ATOM 521 CA LYS A 33 -59.213 16.888 -2.015 1.00 0.00 C ATOM 522 C LYS A 33 -58.922 18.389 -2.090 1.00 0.00 C ATOM 523 O LYS A 33 -59.833 19.209 -1.987 1.00 0.00 O ATOM 524 CB LYS A 33 -60.640 16.562 -1.569 1.00 0.00 C ATOM 525 CG LYS A 33 -61.666 17.166 -2.529 1.00 0.00 C ATOM 526 CD LYS A 33 -62.663 16.106 -3.004 1.00 0.00 C ATOM 527 CE LYS A 33 -63.388 16.564 -4.270 1.00 0.00 C ATOM 528 NZ LYS A 33 -64.532 17.438 -3.926 1.00 0.00 N ATOM 0 H LYS A 33 -57.666 16.904 -0.603 1.00 0.00 H new ATOM 0 HA LYS A 33 -59.121 16.492 -3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -60.772 15.481 -1.523 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -60.807 16.947 -0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -62.200 17.977 -2.033 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -61.154 17.600 -3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -62.139 15.170 -3.199 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -63.390 15.906 -2.217 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -62.695 17.100 -4.919 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -63.741 15.697 -4.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -65.013 17.740 -4.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -65.200 16.915 -3.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -64.188 18.275 -3.413 1.00 0.00 H new ATOM 542 N LYS A 34 -57.647 18.702 -2.271 1.00 0.00 N ATOM 543 CA LYS A 34 -57.223 20.089 -2.362 1.00 0.00 C ATOM 544 C LYS A 34 -57.612 20.823 -1.077 1.00 0.00 C ATOM 545 O LYS A 34 -58.795 21.013 -0.800 1.00 0.00 O ATOM 546 CB LYS A 34 -57.779 20.737 -3.632 1.00 0.00 C ATOM 547 CG LYS A 34 -56.726 20.760 -4.742 1.00 0.00 C ATOM 548 CD LYS A 34 -57.379 20.617 -6.119 1.00 0.00 C ATOM 549 CE LYS A 34 -56.325 20.620 -7.227 1.00 0.00 C ATOM 550 NZ LYS A 34 -56.776 19.801 -8.374 1.00 0.00 N ATOM 0 H LYS A 34 -56.894 18.019 -2.357 1.00 0.00 H new ATOM 0 HA LYS A 34 -56.138 20.150 -2.449 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -58.657 20.187 -3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -58.104 21.754 -3.413 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -56.165 21.693 -4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -56.012 19.951 -4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -57.952 19.691 -6.159 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -58.082 21.434 -6.279 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -56.136 21.642 -7.555 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -55.383 20.230 -6.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -56.049 19.814 -9.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -56.934 18.822 -8.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -57.663 20.191 -8.751 1.00 0.00 H new ATOM 564 N GLY A 35 -56.593 21.214 -0.325 1.00 0.00 N ATOM 565 CA GLY A 35 -56.814 21.922 0.925 1.00 0.00 C ATOM 566 C GLY A 35 -55.507 22.514 1.458 1.00 0.00 C ATOM 567 O GLY A 35 -54.505 21.811 1.574 1.00 0.00 O ATOM 0 H GLY A 35 -55.613 21.054 -0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -57.543 22.718 0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -57.237 21.241 1.663 1.00 0.00 H new ATOM 571 N CYS A 36 -55.561 23.800 1.767 1.00 0.00 N ATOM 572 CA CYS A 36 -54.395 24.495 2.285 1.00 0.00 C ATOM 573 C CYS A 36 -54.144 24.013 3.715 1.00 0.00 C ATOM 574 O CYS A 36 -54.867 24.389 4.637 1.00 0.00 O ATOM 575 CB CYS A 36 -54.564 26.014 2.217 1.00 0.00 C ATOM 576 SG CYS A 36 -53.047 26.841 2.819 1.00 0.00 S ATOM 0 H CYS A 36 -56.394 24.380 1.669 1.00 0.00 H new ATOM 0 HA CYS A 36 -53.528 24.264 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -54.772 26.319 1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -55.419 26.320 2.820 1.00 0.00 H new ATOM 0 HG CYS A 36 -53.155 28.125 2.647 1.00 0.00 H new ATOM 581 N TRP A 37 -53.117 23.187 3.855 1.00 0.00 N ATOM 582 CA TRP A 37 -52.762 22.649 5.158 1.00 0.00 C ATOM 583 C TRP A 37 -51.789 23.625 5.823 1.00 0.00 C ATOM 584 O TRP A 37 -51.105 23.268 6.780 1.00 0.00 O ATOM 585 CB TRP A 37 -52.197 21.234 5.030 1.00 0.00 C ATOM 586 CG TRP A 37 -50.706 21.127 5.359 1.00 0.00 C ATOM 587 CD1 TRP A 37 -50.090 20.204 6.110 1.00 0.00 C ATOM 588 CD2 TRP A 37 -49.662 22.019 4.914 1.00 0.00 C ATOM 589 NE1 TRP A 37 -48.731 20.433 6.181 1.00 0.00 N ATOM 590 CE2 TRP A 37 -48.463 21.573 5.431 1.00 0.00 C ATOM 591 CE3 TRP A 37 -49.728 23.164 4.102 1.00 0.00 C ATOM 592 CZ2 TRP A 37 -47.240 22.211 5.193 1.00 0.00 C ATOM 593 CZ3 TRP A 37 -48.498 23.792 3.874 1.00 0.00 C ATOM 594 CH2 TRP A 37 -47.281 23.355 4.386 1.00 0.00 C ATOM 0 H TRP A 37 -52.520 22.877 3.088 1.00 0.00 H new ATOM 0 HA TRP A 37 -53.645 22.553 5.790 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -52.753 20.570 5.692 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -52.360 20.879 4.012 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -50.594 19.383 6.599 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -48.049 19.870 6.690 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -50.655 23.531 3.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -46.315 21.841 5.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -48.494 24.678 3.257 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -46.373 23.895 4.163 1.00 0.00 H new ATOM 605 N LYS A 38 -51.759 24.837 5.289 1.00 0.00 N ATOM 606 CA LYS A 38 -50.881 25.866 5.818 1.00 0.00 C ATOM 607 C LYS A 38 -51.709 26.878 6.614 1.00 0.00 C ATOM 608 O LYS A 38 -51.234 27.433 7.603 1.00 0.00 O ATOM 609 CB LYS A 38 -50.055 26.496 4.694 1.00 0.00 C ATOM 610 CG LYS A 38 -48.627 26.785 5.159 1.00 0.00 C ATOM 611 CD LYS A 38 -48.269 28.258 4.950 1.00 0.00 C ATOM 612 CE LYS A 38 -48.275 29.018 6.278 1.00 0.00 C ATOM 613 NZ LYS A 38 -47.500 30.273 6.160 1.00 0.00 N ATOM 0 H LYS A 38 -52.329 25.129 4.495 1.00 0.00 H new ATOM 0 HA LYS A 38 -50.158 25.431 6.508 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -50.033 25.826 3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -50.528 27.421 4.365 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -48.525 26.529 6.214 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -47.927 26.156 4.609 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -47.285 28.335 4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -48.981 28.715 4.262 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -49.301 29.243 6.570 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -47.849 28.393 7.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -47.514 30.777 7.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -46.517 30.051 5.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -47.923 30.875 5.425 1.00 0.00 H new ATOM 627 N CYS A 39 -52.934 27.085 6.152 1.00 0.00 N ATOM 628 CA CYS A 39 -53.832 28.020 6.808 1.00 0.00 C ATOM 629 C CYS A 39 -54.935 27.218 7.502 1.00 0.00 C ATOM 630 O CYS A 39 -55.284 27.497 8.648 1.00 0.00 O ATOM 631 CB CYS A 39 -54.403 29.042 5.823 1.00 0.00 C ATOM 632 SG CYS A 39 -55.379 28.190 4.532 1.00 0.00 S ATOM 0 H CYS A 39 -53.325 26.621 5.332 1.00 0.00 H new ATOM 0 HA CYS A 39 -53.281 28.598 7.550 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -55.032 29.758 6.353 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -53.593 29.608 5.364 1.00 0.00 H new ATOM 0 HG CYS A 39 -54.579 27.731 3.616 1.00 0.00 H new ATOM 637 N GLY A 40 -55.454 26.237 6.778 1.00 0.00 N ATOM 638 CA GLY A 40 -56.511 25.392 7.310 1.00 0.00 C ATOM 639 C GLY A 40 -57.822 25.613 6.553 1.00 0.00 C ATOM 640 O GLY A 40 -58.903 25.473 7.121 1.00 0.00 O ATOM 0 H GLY A 40 -55.163 26.008 5.828 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -56.216 24.345 7.237 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -56.657 25.609 8.368 1.00 0.00 H new ATOM 644 N LYS A 41 -57.683 25.953 5.279 1.00 0.00 N ATOM 645 CA LYS A 41 -58.842 26.194 4.438 1.00 0.00 C ATOM 646 C LYS A 41 -58.831 25.208 3.267 1.00 0.00 C ATOM 647 O LYS A 41 -57.820 25.064 2.582 1.00 0.00 O ATOM 648 CB LYS A 41 -58.895 27.661 4.006 1.00 0.00 C ATOM 649 CG LYS A 41 -59.993 28.415 4.760 1.00 0.00 C ATOM 650 CD LYS A 41 -60.033 29.886 4.343 1.00 0.00 C ATOM 651 CE LYS A 41 -60.986 30.096 3.165 1.00 0.00 C ATOM 652 NZ LYS A 41 -60.732 31.403 2.518 1.00 0.00 N ATOM 0 H LYS A 41 -56.785 26.067 4.810 1.00 0.00 H new ATOM 0 HA LYS A 41 -59.761 26.017 4.996 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -57.931 28.134 4.192 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -59.078 27.722 2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -60.959 27.951 4.562 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -59.818 28.342 5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -60.351 30.498 5.187 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -59.031 30.217 4.069 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -60.858 29.293 2.439 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -62.018 30.050 3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -61.388 31.529 1.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -60.877 32.166 3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -59.753 31.433 2.169 1.00 0.00 H new ATOM 666 N GLU A 42 -59.968 24.555 3.074 1.00 0.00 N ATOM 667 CA GLU A 42 -60.102 23.588 1.999 1.00 0.00 C ATOM 668 C GLU A 42 -60.503 24.290 0.700 1.00 0.00 C ATOM 669 O GLU A 42 -60.974 25.425 0.724 1.00 0.00 O ATOM 670 CB GLU A 42 -61.110 22.496 2.366 1.00 0.00 C ATOM 671 CG GLU A 42 -62.519 23.076 2.505 1.00 0.00 C ATOM 672 CD GLU A 42 -63.090 22.798 3.897 1.00 0.00 C ATOM 673 OE1 GLU A 42 -63.364 21.610 4.171 1.00 0.00 O ATOM 674 OE2 GLU A 42 -63.241 23.781 4.655 1.00 0.00 O ATOM 0 H GLU A 42 -60.805 24.677 3.645 1.00 0.00 H new ATOM 0 HA GLU A 42 -59.135 23.108 1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -61.106 21.720 1.601 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -60.814 22.022 3.302 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -62.493 24.151 2.326 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -63.171 22.642 1.747 1.00 0.00 H new ATOM 681 N GLY A 43 -60.299 23.585 -0.403 1.00 0.00 N ATOM 682 CA GLY A 43 -60.633 24.126 -1.710 1.00 0.00 C ATOM 683 C GLY A 43 -59.380 24.622 -2.434 1.00 0.00 C ATOM 684 O GLY A 43 -59.355 24.690 -3.662 1.00 0.00 O ATOM 0 H GLY A 43 -59.907 22.644 -0.419 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -61.125 23.360 -2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -61.341 24.947 -1.598 1.00 0.00 H new ATOM 688 N HIS A 44 -58.371 24.955 -1.643 1.00 0.00 N ATOM 689 CA HIS A 44 -57.118 25.442 -2.194 1.00 0.00 C ATOM 690 C HIS A 44 -55.946 24.779 -1.470 1.00 0.00 C ATOM 691 O HIS A 44 -56.146 23.897 -0.635 1.00 0.00 O ATOM 692 CB HIS A 44 -57.059 26.971 -2.142 1.00 0.00 C ATOM 693 CG HIS A 44 -56.656 27.524 -0.796 1.00 0.00 C ATOM 694 ND1 HIS A 44 -55.491 28.099 -0.381 1.00 0.00 N flip ATOM 695 CD2 HIS A 44 -57.500 27.516 0.301 1.00 0.00 C flip ATOM 696 CE1 HIS A 44 -55.617 28.427 0.899 1.00 0.00 C flip ATOM 697 NE2 HIS A 44 -56.861 28.066 1.324 1.00 0.00 N flip ATOM 0 H HIS A 44 -58.396 24.897 -0.625 1.00 0.00 H new ATOM 0 HA HIS A 44 -57.050 25.169 -3.247 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -56.353 27.323 -2.894 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -58.037 27.372 -2.410 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -54.663 28.251 -0.957 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -58.508 27.128 0.320 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -54.859 28.902 1.504 1.00 0.00 H new ATOM 705 N GLN A 45 -54.748 25.228 -1.814 1.00 0.00 N ATOM 706 CA GLN A 45 -53.543 24.689 -1.206 1.00 0.00 C ATOM 707 C GLN A 45 -52.598 25.822 -0.805 1.00 0.00 C ATOM 708 O GLN A 45 -52.836 26.982 -1.138 1.00 0.00 O ATOM 709 CB GLN A 45 -52.848 23.702 -2.147 1.00 0.00 C ATOM 710 CG GLN A 45 -52.049 24.442 -3.223 1.00 0.00 C ATOM 711 CD GLN A 45 -50.630 23.882 -3.333 1.00 0.00 C ATOM 712 OE1 GLN A 45 -49.886 23.814 -2.369 1.00 0.00 O ATOM 713 NE2 GLN A 45 -50.298 23.487 -4.559 1.00 0.00 N ATOM 0 H GLN A 45 -54.586 25.959 -2.506 1.00 0.00 H new ATOM 0 HA GLN A 45 -53.827 24.144 -0.306 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -52.183 23.055 -1.575 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -53.591 23.058 -2.618 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -52.555 24.351 -4.184 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -52.007 25.505 -2.984 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -50.970 23.572 -5.322 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -49.372 23.099 -4.736 1.00 0.00 H new ATOM 722 N MET A 46 -51.545 25.448 -0.093 1.00 0.00 N ATOM 723 CA MET A 46 -50.563 26.419 0.358 1.00 0.00 C ATOM 724 C MET A 46 -50.013 27.229 -0.818 1.00 0.00 C ATOM 725 O MET A 46 -49.925 28.454 -0.747 1.00 0.00 O ATOM 726 CB MET A 46 -49.413 25.694 1.061 1.00 0.00 C ATOM 727 CG MET A 46 -48.396 26.691 1.621 1.00 0.00 C ATOM 728 SD MET A 46 -46.791 26.394 0.901 1.00 0.00 S ATOM 729 CE MET A 46 -45.971 25.616 2.282 1.00 0.00 C ATOM 0 H MET A 46 -51.351 24.485 0.183 1.00 0.00 H new ATOM 0 HA MET A 46 -51.050 27.105 1.051 1.00 0.00 H new ATOM 0 HB2 MET A 46 -49.807 25.078 1.870 1.00 0.00 H new ATOM 0 HB3 MET A 46 -48.920 25.021 0.359 1.00 0.00 H new ATOM 0 HG2 MET A 46 -48.717 27.710 1.406 1.00 0.00 H new ATOM 0 HG3 MET A 46 -48.340 26.596 2.705 1.00 0.00 H new ATOM 0 HE1 MET A 46 -44.939 25.963 2.335 1.00 0.00 H new ATOM 0 HE2 MET A 46 -46.489 25.875 3.206 1.00 0.00 H new ATOM 0 HE3 MET A 46 -45.984 24.534 2.150 1.00 0.00 H new ATOM 739 N LYS A 47 -49.654 26.511 -1.873 1.00 0.00 N ATOM 740 CA LYS A 47 -49.116 27.147 -3.063 1.00 0.00 C ATOM 741 C LYS A 47 -50.163 28.098 -3.646 1.00 0.00 C ATOM 742 O LYS A 47 -49.851 28.915 -4.511 1.00 0.00 O ATOM 743 CB LYS A 47 -48.619 26.095 -4.056 1.00 0.00 C ATOM 744 CG LYS A 47 -47.748 25.048 -3.356 1.00 0.00 C ATOM 745 CD LYS A 47 -46.279 25.206 -3.751 1.00 0.00 C ATOM 746 CE LYS A 47 -45.466 25.814 -2.606 1.00 0.00 C ATOM 747 NZ LYS A 47 -44.018 25.733 -2.899 1.00 0.00 N ATOM 0 H LYS A 47 -49.725 25.495 -1.928 1.00 0.00 H new ATOM 0 HA LYS A 47 -48.243 27.750 -2.811 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -49.470 25.607 -4.530 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -48.047 26.579 -4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -47.851 25.148 -2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -48.093 24.048 -3.618 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -45.865 24.234 -4.020 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -46.202 25.841 -4.634 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -45.756 26.854 -2.459 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -45.685 25.288 -1.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -43.481 26.150 -2.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -43.743 24.737 -3.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -43.811 26.255 -3.774 1.00 0.00 H new ATOM 761 N ASP A 48 -51.383 27.959 -3.151 1.00 0.00 N ATOM 762 CA ASP A 48 -52.478 28.795 -3.613 1.00 0.00 C ATOM 763 C ASP A 48 -53.141 29.470 -2.411 1.00 0.00 C ATOM 764 O ASP A 48 -54.308 29.855 -2.475 1.00 0.00 O ATOM 765 CB ASP A 48 -53.540 27.964 -4.334 1.00 0.00 C ATOM 766 CG ASP A 48 -53.276 27.726 -5.822 1.00 0.00 C ATOM 767 OD1 ASP A 48 -53.555 28.660 -6.604 1.00 0.00 O ATOM 768 OD2 ASP A 48 -52.802 26.614 -6.144 1.00 0.00 O ATOM 0 H ASP A 48 -51.638 27.280 -2.434 1.00 0.00 H new ATOM 0 HA ASP A 48 -52.070 29.534 -4.303 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -53.623 26.998 -3.836 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -54.504 28.462 -4.227 1.00 0.00 H new ATOM 773 N CYS A 49 -52.370 29.592 -1.341 1.00 0.00 N ATOM 774 CA CYS A 49 -52.868 30.213 -0.125 1.00 0.00 C ATOM 775 C CYS A 49 -53.141 31.690 -0.417 1.00 0.00 C ATOM 776 O CYS A 49 -52.535 32.270 -1.316 1.00 0.00 O ATOM 777 CB CYS A 49 -51.895 30.032 1.042 1.00 0.00 C ATOM 778 SG CYS A 49 -52.730 30.433 2.620 1.00 0.00 S ATOM 0 H CYS A 49 -51.403 29.271 -1.290 1.00 0.00 H new ATOM 0 HA CYS A 49 -53.794 29.727 0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -51.529 29.006 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -51.027 30.677 0.906 1.00 0.00 H new ATOM 0 HG CYS A 49 -51.896 30.274 3.605 1.00 0.00 H new ATOM 783 N THR A 50 -54.053 32.255 0.360 1.00 0.00 N ATOM 784 CA THR A 50 -54.413 33.653 0.196 1.00 0.00 C ATOM 785 C THR A 50 -53.684 34.516 1.227 1.00 0.00 C ATOM 786 O THR A 50 -53.519 35.719 1.030 1.00 0.00 O ATOM 787 CB THR A 50 -55.937 33.761 0.281 1.00 0.00 C ATOM 788 OG1 THR A 50 -56.253 33.221 1.561 1.00 0.00 O ATOM 789 CG2 THR A 50 -56.647 32.828 -0.704 1.00 0.00 C ATOM 0 H THR A 50 -54.553 31.770 1.105 1.00 0.00 H new ATOM 0 HA THR A 50 -54.099 34.031 -0.777 1.00 0.00 H new ATOM 0 HB THR A 50 -56.239 34.790 0.087 1.00 0.00 H new ATOM 0 HG1 THR A 50 -57.223 33.254 1.700 1.00 0.00 H new ATOM 0 HG21 THR A 50 -57.726 32.944 -0.602 1.00 0.00 H new ATOM 0 HG22 THR A 50 -56.349 33.079 -1.722 1.00 0.00 H new ATOM 0 HG23 THR A 50 -56.372 31.795 -0.490 1.00 0.00 H new ATOM 797 N GLU A 51 -53.267 33.868 2.304 1.00 0.00 N ATOM 798 CA GLU A 51 -52.559 34.562 3.367 1.00 0.00 C ATOM 799 C GLU A 51 -51.088 34.750 2.991 1.00 0.00 C ATOM 800 O GLU A 51 -50.598 35.876 2.928 1.00 0.00 O ATOM 801 CB GLU A 51 -52.693 33.813 4.694 1.00 0.00 C ATOM 802 CG GLU A 51 -52.916 34.788 5.853 1.00 0.00 C ATOM 803 CD GLU A 51 -51.933 34.516 6.994 1.00 0.00 C ATOM 804 OE1 GLU A 51 -51.849 33.337 7.402 1.00 0.00 O ATOM 805 OE2 GLU A 51 -51.289 35.493 7.434 1.00 0.00 O ATOM 0 H GLU A 51 -53.405 32.870 2.464 1.00 0.00 H new ATOM 0 HA GLU A 51 -53.010 35.546 3.495 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -53.526 33.112 4.638 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -51.794 33.225 4.876 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -52.795 35.812 5.500 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -53.939 34.696 6.219 1.00 0.00 H new