USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 293 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 8 GLN : amide:sc= 0.0879 K(o=-3.8,f=-6) USER MOD Set 1.2: A 12 ASN : amide:sc= -3.84! C(o=-3.8!,f=-9.1!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -2.93! C(o=-2.9!,f=-4.6!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN :FLIP amide:sc= -3.18! C(o=-3.8!,f=-3.2!) USER MOD Single : A 14 HIS : no HD1:sc= -0.55 X(o=-0.55,f=-0.86) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 62:sc= 1.05 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -4:sc= 0.578 USER MOD Single : A 40 ASN : amide:sc= -0.322! C(o=-0.32!,f=-5.2!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.767 -0.384 -1.149 1.00 0.00 N ATOM 2 CA GLY A 1 3.012 1.027 -1.392 1.00 0.00 C ATOM 3 C GLY A 1 4.490 1.284 -1.692 1.00 0.00 C ATOM 4 O GLY A 1 4.861 1.530 -2.839 1.00 0.00 O ATOM 0 H1 GLY A 1 1.757 -0.531 -0.948 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.036 -0.933 -1.990 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.332 -0.699 -0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.403 1.366 -2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.708 1.608 -0.521 1.00 0.00 H new ATOM 8 N PHE A 2 5.295 1.216 -0.641 1.00 0.00 N ATOM 9 CA PHE A 2 6.724 1.437 -0.778 1.00 0.00 C ATOM 10 C PHE A 2 7.012 2.828 -1.347 1.00 0.00 C ATOM 11 O PHE A 2 7.985 3.016 -2.075 1.00 0.00 O ATOM 12 CB PHE A 2 7.249 0.381 -1.753 1.00 0.00 C ATOM 13 CG PHE A 2 7.857 -0.846 -1.072 1.00 0.00 C ATOM 14 CD1 PHE A 2 9.117 -0.787 -0.563 1.00 0.00 C ATOM 15 CD2 PHE A 2 7.138 -1.997 -0.975 1.00 0.00 C ATOM 16 CE1 PHE A 2 9.681 -1.927 0.069 1.00 0.00 C ATOM 17 CE2 PHE A 2 7.702 -3.136 -0.344 1.00 0.00 C ATOM 18 CZ PHE A 2 8.962 -3.077 0.165 1.00 0.00 C ATOM 0 H PHE A 2 4.984 1.011 0.309 1.00 0.00 H new ATOM 0 HA PHE A 2 7.206 1.366 0.197 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.432 0.058 -2.398 1.00 0.00 H new ATOM 0 HB3 PHE A 2 8.002 0.837 -2.396 1.00 0.00 H new ATOM 0 HD1 PHE A 2 9.688 0.126 -0.639 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.137 -2.044 -1.379 1.00 0.00 H new ATOM 0 HE1 PHE A 2 10.681 -1.880 0.473 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.131 -4.050 -0.268 1.00 0.00 H new ATOM 0 HZ PHE A 2 9.391 -3.944 0.645 1.00 0.00 H new ATOM 28 N GLY A 3 6.147 3.768 -0.994 1.00 0.00 N ATOM 29 CA GLY A 3 6.296 5.136 -1.461 1.00 0.00 C ATOM 30 C GLY A 3 4.940 5.843 -1.525 1.00 0.00 C ATOM 31 O GLY A 3 4.812 6.986 -1.085 1.00 0.00 O ATOM 0 H GLY A 3 5.341 3.609 -0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.964 5.681 -0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.759 5.139 -2.448 1.00 0.00 H new ATOM 35 N CYS A 4 3.964 5.137 -2.074 1.00 0.00 N ATOM 36 CA CYS A 4 2.624 5.683 -2.200 1.00 0.00 C ATOM 37 C CYS A 4 1.939 5.596 -0.835 1.00 0.00 C ATOM 38 O CYS A 4 2.362 4.828 0.028 1.00 0.00 O ATOM 39 CB CYS A 4 1.821 4.967 -3.289 1.00 0.00 C ATOM 40 SG CYS A 4 1.671 5.888 -4.863 1.00 0.00 S ATOM 0 H CYS A 4 4.074 4.190 -2.437 1.00 0.00 H new ATOM 0 HA CYS A 4 2.682 6.726 -2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.289 4.003 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.821 4.762 -2.908 1.00 0.00 H new ATOM 45 N PRO A 5 0.864 6.415 -0.678 1.00 0.00 N ATOM 46 CA PRO A 5 0.430 7.293 -1.751 1.00 0.00 C ATOM 47 C PRO A 5 1.368 8.494 -1.890 1.00 0.00 C ATOM 48 O PRO A 5 2.090 8.834 -0.955 1.00 0.00 O ATOM 49 CB PRO A 5 -0.992 7.688 -1.384 1.00 0.00 C ATOM 50 CG PRO A 5 -1.135 7.396 0.101 1.00 0.00 C ATOM 51 CD PRO A 5 0.037 6.525 0.520 1.00 0.00 C ATOM 0 HA PRO A 5 0.456 6.809 -2.728 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.171 8.743 -1.594 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.718 7.120 -1.966 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.145 8.324 0.673 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.079 6.888 0.301 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.591 6.976 1.343 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.299 5.546 0.860 1.00 0.00 H new ATOM 59 N GLY A 6 1.325 9.103 -3.066 1.00 0.00 N ATOM 60 CA GLY A 6 2.162 10.259 -3.340 1.00 0.00 C ATOM 61 C GLY A 6 3.599 9.834 -3.652 1.00 0.00 C ATOM 62 O GLY A 6 4.549 10.400 -3.114 1.00 0.00 O ATOM 0 H GLY A 6 0.724 8.818 -3.839 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.753 10.817 -4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.156 10.929 -2.480 1.00 0.00 H new ATOM 66 N ASN A 7 3.712 8.839 -4.521 1.00 0.00 N ATOM 67 CA ASN A 7 5.017 8.333 -4.911 1.00 0.00 C ATOM 68 C ASN A 7 4.836 7.087 -5.782 1.00 0.00 C ATOM 69 O ASN A 7 4.965 5.963 -5.299 1.00 0.00 O ATOM 70 CB ASN A 7 5.843 7.936 -3.686 1.00 0.00 C ATOM 71 CG ASN A 7 7.311 8.326 -3.864 1.00 0.00 C ATOM 72 OD1 ASN A 7 7.726 8.831 -4.895 1.00 0.00 O ATOM 73 ND2 ASN A 7 8.073 8.066 -2.806 1.00 0.00 N ATOM 0 H ASN A 7 2.922 8.371 -4.965 1.00 0.00 H new ATOM 0 HA ASN A 7 5.536 9.122 -5.455 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.439 8.422 -2.798 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.766 6.861 -3.524 1.00 0.00 H new ATOM 0 HD21 ASN A 7 9.068 8.290 -2.826 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.663 7.642 -1.974 1.00 0.00 H new ATOM 80 N GLN A 8 4.539 7.330 -7.051 1.00 0.00 N ATOM 81 CA GLN A 8 4.338 6.243 -7.993 1.00 0.00 C ATOM 82 C GLN A 8 5.660 5.878 -8.672 1.00 0.00 C ATOM 83 O GLN A 8 5.857 4.735 -9.081 1.00 0.00 O ATOM 84 CB GLN A 8 3.272 6.604 -9.028 1.00 0.00 C ATOM 85 CG GLN A 8 2.958 5.411 -9.933 1.00 0.00 C ATOM 86 CD GLN A 8 3.048 5.802 -11.409 1.00 0.00 C ATOM 87 OE1 GLN A 8 4.088 5.709 -12.040 1.00 0.00 O ATOM 88 NE2 GLN A 8 1.904 6.246 -11.922 1.00 0.00 N ATOM 0 H GLN A 8 4.433 8.264 -7.448 1.00 0.00 H new ATOM 0 HA GLN A 8 3.982 5.372 -7.442 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.364 6.929 -8.521 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.617 7.443 -9.633 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.655 4.599 -9.725 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.958 5.037 -9.713 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.070 6.299 -11.338 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.861 6.534 -12.900 1.00 0.00 H new ATOM 97 N LEU A 9 6.531 6.871 -8.770 1.00 0.00 N ATOM 98 CA LEU A 9 7.829 6.670 -9.392 1.00 0.00 C ATOM 99 C LEU A 9 8.672 5.744 -8.514 1.00 0.00 C ATOM 100 O LEU A 9 9.547 5.036 -9.012 1.00 0.00 O ATOM 101 CB LEU A 9 8.496 8.014 -9.688 1.00 0.00 C ATOM 102 CG LEU A 9 9.105 8.739 -8.485 1.00 0.00 C ATOM 103 CD1 LEU A 9 10.482 9.310 -8.828 1.00 0.00 C ATOM 104 CD2 LEU A 9 8.155 9.816 -7.956 1.00 0.00 C ATOM 0 H LEU A 9 6.364 7.818 -8.429 1.00 0.00 H new ATOM 0 HA LEU A 9 7.716 6.178 -10.358 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.282 7.853 -10.426 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.757 8.671 -10.147 1.00 0.00 H new ATOM 0 HG LEU A 9 9.247 8.012 -7.685 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.892 9.820 -7.956 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.149 8.500 -9.122 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.387 10.018 -9.651 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.611 10.316 -7.102 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.959 10.546 -8.741 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.217 9.354 -7.648 1.00 0.00 H new ATOM 116 N LYS A 10 8.381 5.779 -7.222 1.00 0.00 N ATOM 117 CA LYS A 10 9.102 4.951 -6.270 1.00 0.00 C ATOM 118 C LYS A 10 8.680 3.492 -6.446 1.00 0.00 C ATOM 119 O LYS A 10 9.442 2.579 -6.133 1.00 0.00 O ATOM 120 CB LYS A 10 8.909 5.480 -4.847 1.00 0.00 C ATOM 121 CG LYS A 10 10.256 5.671 -4.145 1.00 0.00 C ATOM 122 CD LYS A 10 10.116 5.485 -2.633 1.00 0.00 C ATOM 123 CE LYS A 10 11.292 6.124 -1.891 1.00 0.00 C ATOM 124 NZ LYS A 10 11.284 5.726 -0.466 1.00 0.00 N ATOM 0 H LYS A 10 7.656 6.368 -6.812 1.00 0.00 H new ATOM 0 HA LYS A 10 10.174 4.997 -6.461 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.373 6.429 -4.877 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.293 4.784 -4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.980 4.957 -4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.644 6.667 -4.358 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.181 5.931 -2.293 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.067 4.422 -2.397 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.230 5.820 -2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.234 7.209 -1.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.089 6.168 0.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.396 6.038 -0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.362 4.691 -0.394 1.00 0.00 H new ATOM 137 N CYS A 11 7.465 3.317 -6.947 1.00 0.00 N ATOM 138 CA CYS A 11 6.932 1.984 -7.169 1.00 0.00 C ATOM 139 C CYS A 11 7.526 1.439 -8.470 1.00 0.00 C ATOM 140 O CYS A 11 7.770 0.239 -8.591 1.00 0.00 O ATOM 141 CB CYS A 11 5.403 1.983 -7.195 1.00 0.00 C ATOM 142 SG CYS A 11 4.610 2.776 -5.749 1.00 0.00 S ATOM 0 H CYS A 11 6.835 4.077 -7.205 1.00 0.00 H new ATOM 0 HA CYS A 11 7.216 1.334 -6.341 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.069 2.492 -8.099 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.055 0.952 -7.262 1.00 0.00 H new ATOM 147 N ASN A 12 7.741 2.348 -9.411 1.00 0.00 N ATOM 148 CA ASN A 12 8.301 1.974 -10.698 1.00 0.00 C ATOM 149 C ASN A 12 9.778 1.615 -10.522 1.00 0.00 C ATOM 150 O ASN A 12 10.271 0.675 -11.145 1.00 0.00 O ATOM 151 CB ASN A 12 8.211 3.131 -11.695 1.00 0.00 C ATOM 152 CG ASN A 12 6.762 3.585 -11.878 1.00 0.00 C ATOM 153 OD1 ASN A 12 5.904 3.364 -11.039 1.00 0.00 O ATOM 154 ND2 ASN A 12 6.537 4.232 -13.019 1.00 0.00 N ATOM 0 H ASN A 12 7.537 3.342 -9.307 1.00 0.00 H new ATOM 0 HA ASN A 12 7.733 1.125 -11.079 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.816 3.967 -11.343 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.623 2.821 -12.655 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.601 4.576 -13.234 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.300 4.384 -13.678 1.00 0.00 H new ATOM 161 N ASN A 13 10.443 2.384 -9.672 1.00 0.00 N ATOM 162 CA ASN A 13 11.854 2.158 -9.407 1.00 0.00 C ATOM 163 C ASN A 13 12.015 0.893 -8.563 1.00 0.00 C ATOM 164 O ASN A 13 12.966 0.136 -8.748 1.00 0.00 O ATOM 165 CB ASN A 13 12.460 3.326 -8.626 1.00 0.00 C ATOM 166 CG ASN A 13 12.103 4.665 -9.276 1.00 0.00 C ATOM 167 OD1 ASN A 13 11.895 5.650 -8.406 1.00 0.00 O flip ATOM 168 ND2 ASN A 13 12.020 4.795 -10.486 1.00 0.00 N flip ATOM 0 H ASN A 13 10.031 3.163 -9.158 1.00 0.00 H new ATOM 0 HA ASN A 13 12.365 2.058 -10.365 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.097 3.308 -7.598 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.544 3.216 -8.583 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.192 3.997 -11.098 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.778 5.702 -10.886 1.00 0.00 H new ATOM 175 N HIS A 14 11.068 0.701 -7.655 1.00 0.00 N ATOM 176 CA HIS A 14 11.093 -0.461 -6.782 1.00 0.00 C ATOM 177 C HIS A 14 10.747 -1.715 -7.588 1.00 0.00 C ATOM 178 O HIS A 14 11.201 -2.811 -7.262 1.00 0.00 O ATOM 179 CB HIS A 14 10.171 -0.256 -5.580 1.00 0.00 C ATOM 180 CG HIS A 14 9.808 -1.532 -4.859 1.00 0.00 C ATOM 181 ND1 HIS A 14 10.427 -1.936 -3.689 1.00 0.00 N ATOM 182 CD2 HIS A 14 8.882 -2.490 -5.155 1.00 0.00 C ATOM 183 CE1 HIS A 14 9.892 -3.087 -3.308 1.00 0.00 C ATOM 184 NE2 HIS A 14 8.935 -3.428 -4.218 1.00 0.00 N ATOM 0 H HIS A 14 10.279 1.330 -7.505 1.00 0.00 H new ATOM 0 HA HIS A 14 12.096 -0.596 -6.378 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.654 0.422 -4.876 1.00 0.00 H new ATOM 0 HB3 HIS A 14 9.256 0.232 -5.916 1.00 0.00 H new ATOM 0 HD2 HIS A 14 8.219 -2.485 -6.007 1.00 0.00 H new ATOM 0 HE1 HIS A 14 10.166 -3.655 -2.431 1.00 0.00 H new ATOM 0 HE2 HIS A 14 8.355 -4.266 -4.184 1.00 0.00 H new ATOM 192 N CYS A 15 9.946 -1.512 -8.624 1.00 0.00 N ATOM 193 CA CYS A 15 9.535 -2.613 -9.479 1.00 0.00 C ATOM 194 C CYS A 15 10.677 -2.921 -10.448 1.00 0.00 C ATOM 195 O CYS A 15 10.841 -4.062 -10.877 1.00 0.00 O ATOM 196 CB CYS A 15 8.231 -2.300 -10.214 1.00 0.00 C ATOM 197 SG CYS A 15 6.741 -2.259 -9.151 1.00 0.00 S ATOM 0 H CYS A 15 9.571 -0.602 -8.891 1.00 0.00 H new ATOM 0 HA CYS A 15 9.330 -3.494 -8.870 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.333 -1.335 -10.710 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.083 -3.046 -10.995 1.00 0.00 H new ATOM 202 N LYS A 16 11.438 -1.884 -10.766 1.00 0.00 N ATOM 203 CA LYS A 16 12.561 -2.029 -11.678 1.00 0.00 C ATOM 204 C LYS A 16 13.759 -2.598 -10.916 1.00 0.00 C ATOM 205 O LYS A 16 14.654 -3.193 -11.515 1.00 0.00 O ATOM 206 CB LYS A 16 12.852 -0.704 -12.383 1.00 0.00 C ATOM 207 CG LYS A 16 14.081 -0.020 -11.779 1.00 0.00 C ATOM 208 CD LYS A 16 14.113 1.467 -12.139 1.00 0.00 C ATOM 209 CE LYS A 16 15.340 1.799 -12.989 1.00 0.00 C ATOM 210 NZ LYS A 16 16.034 2.992 -12.453 1.00 0.00 N ATOM 0 H LYS A 16 11.299 -0.939 -10.408 1.00 0.00 H new ATOM 0 HA LYS A 16 12.321 -2.738 -12.470 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.016 -0.882 -13.446 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.987 -0.046 -12.299 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.070 -0.135 -10.695 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.987 -0.505 -12.142 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.207 1.733 -12.683 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.125 2.065 -11.228 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.022 0.949 -13.001 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.037 1.980 -14.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.865 3.204 -13.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.385 3.805 -12.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.340 2.806 -11.477 1.00 0.00 H new ATOM 223 N SER A 17 13.738 -2.397 -9.606 1.00 0.00 N ATOM 224 CA SER A 17 14.812 -2.883 -8.757 1.00 0.00 C ATOM 225 C SER A 17 14.543 -4.333 -8.352 1.00 0.00 C ATOM 226 O SER A 17 15.474 -5.127 -8.219 1.00 0.00 O ATOM 227 CB SER A 17 14.972 -2.005 -7.515 1.00 0.00 C ATOM 228 OG SER A 17 16.341 -1.762 -7.204 1.00 0.00 O ATOM 0 H SER A 17 12.994 -1.904 -9.112 1.00 0.00 H new ATOM 0 HA SER A 17 15.743 -2.838 -9.323 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.463 -1.055 -7.675 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.488 -2.487 -6.666 1.00 0.00 H new ATOM 0 HG SER A 17 16.400 -1.196 -6.406 1.00 0.00 H new ATOM 234 N ILE A 18 13.267 -4.635 -8.166 1.00 0.00 N ATOM 235 CA ILE A 18 12.864 -5.977 -7.779 1.00 0.00 C ATOM 236 C ILE A 18 12.999 -6.914 -8.980 1.00 0.00 C ATOM 237 O ILE A 18 13.663 -7.945 -8.897 1.00 0.00 O ATOM 238 CB ILE A 18 11.461 -5.960 -7.167 1.00 0.00 C ATOM 239 CG1 ILE A 18 10.421 -5.506 -8.194 1.00 0.00 C ATOM 240 CG2 ILE A 18 11.426 -5.104 -5.900 1.00 0.00 C ATOM 241 CD1 ILE A 18 9.954 -6.680 -9.056 1.00 0.00 C ATOM 0 H ILE A 18 12.498 -3.974 -8.276 1.00 0.00 H new ATOM 0 HA ILE A 18 13.523 -6.361 -7.000 1.00 0.00 H new ATOM 0 HB ILE A 18 11.203 -6.978 -6.875 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.567 -5.064 -7.681 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.847 -4.730 -8.830 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.418 -5.109 -5.485 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.122 -5.511 -5.167 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.713 -4.081 -6.144 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.215 -6.331 -9.777 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.807 -7.104 -9.586 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.506 -7.443 -8.420 1.00 0.00 H new ATOM 253 N SER A 19 12.358 -6.520 -10.072 1.00 0.00 N ATOM 254 CA SER A 19 12.399 -7.311 -11.290 1.00 0.00 C ATOM 255 C SER A 19 11.095 -7.137 -12.070 1.00 0.00 C ATOM 256 O SER A 19 10.326 -8.084 -12.220 1.00 0.00 O ATOM 257 CB SER A 19 12.637 -8.790 -10.978 1.00 0.00 C ATOM 258 OG SER A 19 14.026 -9.108 -10.927 1.00 0.00 O ATOM 0 H SER A 19 11.808 -5.664 -10.138 1.00 0.00 H new ATOM 0 HA SER A 19 13.230 -6.958 -11.900 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.173 -9.038 -10.024 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.152 -9.403 -11.737 1.00 0.00 H new ATOM 0 HG SER A 19 14.453 -8.593 -10.211 1.00 0.00 H new ATOM 264 N CYS A 20 10.886 -5.919 -12.547 1.00 0.00 N ATOM 265 CA CYS A 20 9.688 -5.608 -13.308 1.00 0.00 C ATOM 266 C CYS A 20 9.980 -4.390 -14.187 1.00 0.00 C ATOM 267 O CYS A 20 11.104 -3.889 -14.207 1.00 0.00 O ATOM 268 CB CYS A 20 8.482 -5.378 -12.397 1.00 0.00 C ATOM 269 SG CYS A 20 7.345 -6.805 -12.255 1.00 0.00 S ATOM 0 H CYS A 20 11.527 -5.135 -12.421 1.00 0.00 H new ATOM 0 HA CYS A 20 9.426 -6.457 -13.940 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.841 -5.117 -11.401 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.922 -4.520 -12.769 1.00 0.00 H new ATOM 274 N ARG A 21 8.949 -3.947 -14.892 1.00 0.00 N ATOM 275 CA ARG A 21 9.081 -2.797 -15.769 1.00 0.00 C ATOM 276 C ARG A 21 8.714 -1.514 -15.021 1.00 0.00 C ATOM 277 O ARG A 21 9.542 -0.615 -14.881 1.00 0.00 O ATOM 278 CB ARG A 21 8.181 -2.938 -17.000 1.00 0.00 C ATOM 279 CG ARG A 21 8.832 -3.834 -18.055 1.00 0.00 C ATOM 280 CD ARG A 21 9.187 -3.035 -19.310 1.00 0.00 C ATOM 281 NE ARG A 21 10.486 -3.493 -19.852 1.00 0.00 N ATOM 282 CZ ARG A 21 10.935 -3.201 -21.091 1.00 0.00 C ATOM 283 NH1 ARG A 21 10.192 -2.447 -21.929 1.00 0.00 N ATOM 284 NH2 ARG A 21 12.111 -3.664 -21.471 1.00 0.00 N ATOM 0 H ARG A 21 8.018 -4.364 -14.873 1.00 0.00 H new ATOM 0 HA ARG A 21 10.120 -2.746 -16.096 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.219 -3.357 -16.705 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.983 -1.954 -17.425 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.732 -4.291 -17.644 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.153 -4.646 -18.316 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.407 -3.157 -20.061 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.237 -1.972 -19.072 1.00 0.00 H new ATOM 0 HE ARG A 21 11.079 -4.065 -19.251 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.284 -2.093 -21.627 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.539 -2.231 -22.864 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.666 -4.233 -20.832 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.465 -3.453 -22.404 1.00 0.00 H new ATOM 297 N ALA A 22 7.472 -1.469 -14.561 1.00 0.00 N ATOM 298 CA ALA A 22 6.985 -0.311 -13.831 1.00 0.00 C ATOM 299 C ALA A 22 5.588 -0.609 -13.285 1.00 0.00 C ATOM 300 O ALA A 22 4.804 -1.311 -13.922 1.00 0.00 O ATOM 301 CB ALA A 22 7.004 0.915 -14.747 1.00 0.00 C ATOM 0 H ALA A 22 6.788 -2.216 -14.680 1.00 0.00 H new ATOM 0 HA ALA A 22 7.632 -0.093 -12.981 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.639 1.784 -14.200 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.024 1.101 -15.085 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.363 0.734 -15.610 1.00 0.00 H new ATOM 307 N GLY A 23 5.317 -0.060 -12.109 1.00 0.00 N ATOM 308 CA GLY A 23 4.028 -0.258 -11.469 1.00 0.00 C ATOM 309 C GLY A 23 3.323 1.079 -11.232 1.00 0.00 C ATOM 310 O GLY A 23 3.902 2.139 -11.461 1.00 0.00 O ATOM 0 H GLY A 23 5.969 0.522 -11.583 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.403 -0.897 -12.092 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.165 -0.774 -10.519 1.00 0.00 H new ATOM 314 N TYR A 24 2.083 0.984 -10.775 1.00 0.00 N ATOM 315 CA TYR A 24 1.293 2.173 -10.504 1.00 0.00 C ATOM 316 C TYR A 24 0.459 2.000 -9.233 1.00 0.00 C ATOM 317 O TYR A 24 0.074 0.884 -8.886 1.00 0.00 O ATOM 318 CB TYR A 24 0.350 2.334 -11.699 1.00 0.00 C ATOM 319 CG TYR A 24 -0.669 1.202 -11.845 1.00 0.00 C ATOM 320 CD1 TYR A 24 -1.679 1.060 -10.915 1.00 0.00 C ATOM 321 CD2 TYR A 24 -0.578 0.325 -12.906 1.00 0.00 C ATOM 322 CE1 TYR A 24 -2.639 -0.005 -11.052 1.00 0.00 C ATOM 323 CE2 TYR A 24 -1.538 -0.741 -13.043 1.00 0.00 C ATOM 324 CZ TYR A 24 -2.521 -0.853 -12.110 1.00 0.00 C ATOM 325 OH TYR A 24 -3.427 -1.858 -12.239 1.00 0.00 O ATOM 0 H TYR A 24 1.606 0.102 -10.586 1.00 0.00 H new ATOM 0 HA TYR A 24 1.940 3.039 -10.361 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.184 3.279 -11.603 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.943 2.395 -12.611 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.749 1.747 -10.085 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.212 0.437 -13.634 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.434 -0.128 -10.332 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.478 -1.435 -13.868 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.221 -2.384 -13.040 1.00 0.00 H new ATOM 335 N CYS A 25 0.207 3.120 -8.572 1.00 0.00 N ATOM 336 CA CYS A 25 -0.573 3.105 -7.346 1.00 0.00 C ATOM 337 C CYS A 25 -2.050 2.965 -7.719 1.00 0.00 C ATOM 338 O CYS A 25 -2.599 3.807 -8.427 1.00 0.00 O ATOM 339 CB CYS A 25 -0.314 4.351 -6.497 1.00 0.00 C ATOM 340 SG CYS A 25 1.452 4.738 -6.219 1.00 0.00 S ATOM 0 H CYS A 25 0.529 4.043 -8.862 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.273 2.257 -6.730 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.787 5.206 -6.979 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.799 4.221 -5.530 1.00 0.00 H new ATOM 345 N ASP A 26 -2.654 1.894 -7.223 1.00 0.00 N ATOM 346 CA ASP A 26 -4.056 1.632 -7.495 1.00 0.00 C ATOM 347 C ASP A 26 -4.815 2.959 -7.562 1.00 0.00 C ATOM 348 O ASP A 26 -5.061 3.590 -6.535 1.00 0.00 O ATOM 349 CB ASP A 26 -4.683 0.785 -6.387 1.00 0.00 C ATOM 350 CG ASP A 26 -5.331 -0.519 -6.858 1.00 0.00 C ATOM 351 OD1 ASP A 26 -5.476 -0.761 -8.065 1.00 0.00 O ATOM 352 OD2 ASP A 26 -5.702 -1.316 -5.913 1.00 0.00 O ATOM 0 H ASP A 26 -2.197 1.198 -6.634 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.121 1.094 -8.441 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.913 0.546 -5.653 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.437 1.383 -5.875 1.00 0.00 H new ATOM 358 N ALA A 27 -5.164 3.344 -8.781 1.00 0.00 N ATOM 359 CA ALA A 27 -5.889 4.585 -8.995 1.00 0.00 C ATOM 360 C ALA A 27 -7.334 4.413 -8.525 1.00 0.00 C ATOM 361 O ALA A 27 -8.127 5.352 -8.587 1.00 0.00 O ATOM 362 CB ALA A 27 -5.798 4.982 -10.469 1.00 0.00 C ATOM 0 H ALA A 27 -4.958 2.818 -9.631 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.447 5.393 -8.413 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.342 5.913 -10.629 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.753 5.120 -10.745 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.235 4.196 -11.085 1.00 0.00 H new ATOM 368 N ALA A 28 -7.635 3.207 -8.065 1.00 0.00 N ATOM 369 CA ALA A 28 -8.971 2.900 -7.587 1.00 0.00 C ATOM 370 C ALA A 28 -8.934 2.718 -6.068 1.00 0.00 C ATOM 371 O ALA A 28 -9.932 2.332 -5.460 1.00 0.00 O ATOM 372 CB ALA A 28 -9.500 1.660 -8.309 1.00 0.00 C ATOM 0 H ALA A 28 -6.975 2.431 -8.014 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.655 3.720 -7.805 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.503 1.430 -7.950 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.534 1.850 -9.382 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.841 0.815 -8.111 1.00 0.00 H new ATOM 378 N THR A 29 -7.773 3.005 -5.498 1.00 0.00 N ATOM 379 CA THR A 29 -7.593 2.878 -4.061 1.00 0.00 C ATOM 380 C THR A 29 -6.983 4.157 -3.485 1.00 0.00 C ATOM 381 O THR A 29 -6.488 4.161 -2.359 1.00 0.00 O ATOM 382 CB THR A 29 -6.747 1.630 -3.799 1.00 0.00 C ATOM 383 OG1 THR A 29 -7.203 1.160 -2.534 1.00 0.00 O ATOM 384 CG2 THR A 29 -5.271 1.962 -3.564 1.00 0.00 C ATOM 0 H THR A 29 -6.948 3.325 -6.005 1.00 0.00 H new ATOM 0 HA THR A 29 -8.549 2.753 -3.552 1.00 0.00 H new ATOM 0 HB THR A 29 -6.836 0.948 -4.644 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.708 0.351 -2.288 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.715 1.042 -3.383 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.866 2.463 -4.443 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.179 2.618 -2.698 1.00 0.00 H new ATOM 392 N LEU A 30 -7.039 5.213 -4.283 1.00 0.00 N ATOM 393 CA LEU A 30 -6.499 6.496 -3.867 1.00 0.00 C ATOM 394 C LEU A 30 -4.982 6.496 -4.070 1.00 0.00 C ATOM 395 O LEU A 30 -4.269 7.278 -3.444 1.00 0.00 O ATOM 396 CB LEU A 30 -6.928 6.818 -2.434 1.00 0.00 C ATOM 397 CG LEU A 30 -8.387 6.521 -2.088 1.00 0.00 C ATOM 398 CD1 LEU A 30 -8.671 6.813 -0.613 1.00 0.00 C ATOM 399 CD2 LEU A 30 -9.337 7.282 -3.016 1.00 0.00 C ATOM 0 H LEU A 30 -7.450 5.206 -5.216 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.903 7.298 -4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.292 6.256 -1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.739 7.875 -2.248 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.566 5.457 -2.246 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.716 6.593 -0.393 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.030 6.190 0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.470 7.864 -0.405 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.368 7.053 -2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.165 8.353 -2.914 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.155 6.982 -4.048 1.00 0.00 H new ATOM 411 N TRP A 31 -4.535 5.610 -4.948 1.00 0.00 N ATOM 412 CA TRP A 31 -3.116 5.497 -5.241 1.00 0.00 C ATOM 413 C TRP A 31 -2.384 5.209 -3.929 1.00 0.00 C ATOM 414 O TRP A 31 -1.332 5.788 -3.661 1.00 0.00 O ATOM 415 CB TRP A 31 -2.602 6.753 -5.949 1.00 0.00 C ATOM 416 CG TRP A 31 -3.097 6.902 -7.390 1.00 0.00 C ATOM 417 CD1 TRP A 31 -2.443 6.609 -8.522 1.00 0.00 C ATOM 418 CD2 TRP A 31 -4.388 7.394 -7.809 1.00 0.00 C ATOM 419 NE1 TRP A 31 -3.213 6.877 -9.635 1.00 0.00 N ATOM 420 CE2 TRP A 31 -4.434 7.369 -9.187 1.00 0.00 C ATOM 421 CE3 TRP A 31 -5.480 7.845 -7.047 1.00 0.00 C ATOM 422 CZ2 TRP A 31 -5.549 7.783 -9.925 1.00 0.00 C ATOM 423 CZ3 TRP A 31 -6.587 8.256 -7.799 1.00 0.00 C ATOM 424 CH2 TRP A 31 -6.649 8.237 -9.187 1.00 0.00 C ATOM 0 H TRP A 31 -5.130 4.964 -5.466 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.928 4.675 -5.932 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.907 7.630 -5.378 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.512 6.737 -5.950 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -1.439 6.213 -8.559 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.937 6.740 -10.607 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.466 7.872 -5.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.560 7.754 -11.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.454 8.613 -7.263 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.542 8.571 -9.695 1.00 0.00 H new ATOM 435 N LEU A 32 -2.968 4.313 -3.147 1.00 0.00 N ATOM 436 CA LEU A 32 -2.383 3.941 -1.870 1.00 0.00 C ATOM 437 C LEU A 32 -1.533 2.682 -2.051 1.00 0.00 C ATOM 438 O LEU A 32 -0.530 2.502 -1.362 1.00 0.00 O ATOM 439 CB LEU A 32 -3.472 3.798 -0.804 1.00 0.00 C ATOM 440 CG LEU A 32 -3.105 2.959 0.421 1.00 0.00 C ATOM 441 CD1 LEU A 32 -1.677 3.259 0.884 1.00 0.00 C ATOM 442 CD2 LEU A 32 -4.124 3.155 1.545 1.00 0.00 C ATOM 0 H LEU A 32 -3.840 3.834 -3.373 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.718 4.727 -1.512 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.754 4.795 -0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.354 3.358 -1.270 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.137 1.907 0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.442 2.649 1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.978 3.028 0.080 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.593 4.314 1.146 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.840 2.547 2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.148 4.205 1.835 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.112 2.852 1.198 1.00 0.00 H new ATOM 454 N ARG A 33 -1.963 1.844 -2.983 1.00 0.00 N ATOM 455 CA ARG A 33 -1.253 0.608 -3.263 1.00 0.00 C ATOM 456 C ARG A 33 -0.141 0.855 -4.285 1.00 0.00 C ATOM 457 O ARG A 33 0.115 1.996 -4.666 1.00 0.00 O ATOM 458 CB ARG A 33 -2.202 -0.463 -3.802 1.00 0.00 C ATOM 459 CG ARG A 33 -1.766 -1.859 -3.354 1.00 0.00 C ATOM 460 CD ARG A 33 -2.971 -2.701 -2.927 1.00 0.00 C ATOM 461 NE ARG A 33 -2.560 -3.696 -1.912 1.00 0.00 N ATOM 462 CZ ARG A 33 -2.112 -3.378 -0.679 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.013 -2.087 -0.298 1.00 0.00 N ATOM 464 NH2 ARG A 33 -1.771 -4.349 0.147 1.00 0.00 N ATOM 0 H ARG A 33 -2.794 1.997 -3.554 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.820 0.255 -2.327 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.215 -0.265 -3.452 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.226 -0.418 -4.891 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.240 -2.358 -4.168 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.064 -1.776 -2.524 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.750 -2.056 -2.521 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.396 -3.208 -3.793 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.619 -4.684 -2.159 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.278 -1.343 -0.944 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.674 -1.855 0.636 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.848 -5.322 -0.150 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.430 -4.127 1.082 1.00 0.00 H new ATOM 477 N CYS A 34 0.490 -0.234 -4.701 1.00 0.00 N ATOM 478 CA CYS A 34 1.567 -0.150 -5.672 1.00 0.00 C ATOM 479 C CYS A 34 1.688 -1.504 -6.374 1.00 0.00 C ATOM 480 O CYS A 34 2.351 -2.410 -5.873 1.00 0.00 O ATOM 481 CB CYS A 34 2.885 0.273 -5.019 1.00 0.00 C ATOM 482 SG CYS A 34 3.187 2.078 -4.998 1.00 0.00 S ATOM 0 H CYS A 34 0.275 -1.179 -4.383 1.00 0.00 H new ATOM 0 HA CYS A 34 1.337 0.621 -6.408 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.901 -0.096 -3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.707 -0.213 -5.545 1.00 0.00 H new ATOM 487 N THR A 35 1.036 -1.598 -7.524 1.00 0.00 N ATOM 488 CA THR A 35 1.061 -2.825 -8.300 1.00 0.00 C ATOM 489 C THR A 35 2.131 -2.745 -9.391 1.00 0.00 C ATOM 490 O THR A 35 2.183 -1.772 -10.143 1.00 0.00 O ATOM 491 CB THR A 35 -0.347 -3.070 -8.846 1.00 0.00 C ATOM 492 OG1 THR A 35 -0.559 -4.465 -8.649 1.00 0.00 O ATOM 493 CG2 THR A 35 -0.426 -2.891 -10.364 1.00 0.00 C ATOM 0 H THR A 35 0.487 -0.844 -7.937 1.00 0.00 H new ATOM 0 HA THR A 35 1.337 -3.678 -7.680 1.00 0.00 H new ATOM 0 HB THR A 35 -1.047 -2.388 -8.363 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.450 -4.710 -8.974 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.446 -3.076 -10.700 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.137 -1.873 -10.626 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.249 -3.596 -10.849 1.00 0.00 H new ATOM 501 N CYS A 36 2.957 -3.779 -9.444 1.00 0.00 N ATOM 502 CA CYS A 36 4.022 -3.837 -10.430 1.00 0.00 C ATOM 503 C CYS A 36 3.444 -4.405 -11.729 1.00 0.00 C ATOM 504 O CYS A 36 2.976 -5.542 -11.759 1.00 0.00 O ATOM 505 CB CYS A 36 5.214 -4.656 -9.930 1.00 0.00 C ATOM 506 SG CYS A 36 6.151 -3.888 -8.559 1.00 0.00 S ATOM 0 H CYS A 36 2.910 -4.584 -8.819 1.00 0.00 H new ATOM 0 HA CYS A 36 4.406 -2.833 -10.612 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.855 -5.632 -9.604 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.894 -4.829 -10.764 1.00 0.00 H new ATOM 511 N THR A 37 3.495 -3.587 -12.770 1.00 0.00 N ATOM 512 CA THR A 37 2.982 -3.994 -14.067 1.00 0.00 C ATOM 513 C THR A 37 4.127 -4.141 -15.071 1.00 0.00 C ATOM 514 O THR A 37 5.110 -3.404 -15.009 1.00 0.00 O ATOM 515 CB THR A 37 1.924 -2.975 -14.497 1.00 0.00 C ATOM 516 OG1 THR A 37 2.674 -1.807 -14.814 1.00 0.00 O ATOM 517 CG2 THR A 37 1.025 -2.539 -13.338 1.00 0.00 C ATOM 0 H THR A 37 3.884 -2.644 -12.742 1.00 0.00 H new ATOM 0 HA THR A 37 2.509 -4.975 -14.016 1.00 0.00 H new ATOM 0 HB THR A 37 1.311 -3.402 -15.290 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.621 -1.962 -14.613 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.293 -1.816 -13.698 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.508 -3.408 -12.932 1.00 0.00 H new ATOM 0 HG23 THR A 37 1.633 -2.082 -12.558 1.00 0.00 H new ATOM 525 N ASP A 38 3.961 -5.097 -15.972 1.00 0.00 N ATOM 526 CA ASP A 38 4.969 -5.350 -16.988 1.00 0.00 C ATOM 527 C ASP A 38 6.281 -5.749 -16.310 1.00 0.00 C ATOM 528 O ASP A 38 6.757 -5.053 -15.414 1.00 0.00 O ATOM 529 CB ASP A 38 5.232 -4.098 -17.828 1.00 0.00 C ATOM 530 CG ASP A 38 4.199 -3.827 -18.924 1.00 0.00 C ATOM 531 OD1 ASP A 38 3.329 -2.955 -18.780 1.00 0.00 O ATOM 532 OD2 ASP A 38 4.315 -4.565 -19.976 1.00 0.00 O ATOM 0 H ASP A 38 3.144 -5.706 -16.020 1.00 0.00 H new ATOM 0 HA ASP A 38 4.603 -6.147 -17.635 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.270 -3.234 -17.164 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.215 -4.189 -18.290 1.00 0.00 H new ATOM 538 N CYS A 39 6.829 -6.867 -16.764 1.00 0.00 N ATOM 539 CA CYS A 39 8.077 -7.366 -16.212 1.00 0.00 C ATOM 540 C CYS A 39 8.834 -8.099 -17.322 1.00 0.00 C ATOM 541 O CYS A 39 8.227 -8.588 -18.274 1.00 0.00 O ATOM 542 CB CYS A 39 7.839 -8.264 -14.996 1.00 0.00 C ATOM 543 SG CYS A 39 6.722 -7.559 -13.729 1.00 0.00 S ATOM 0 H CYS A 39 6.432 -7.441 -17.508 1.00 0.00 H new ATOM 0 HA CYS A 39 8.678 -6.531 -15.853 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.425 -9.213 -15.338 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.800 -8.485 -14.531 1.00 0.00 H new ATOM 548 N ASN A 40 10.147 -8.151 -17.163 1.00 0.00 N ATOM 549 CA ASN A 40 10.994 -8.816 -18.141 1.00 0.00 C ATOM 550 C ASN A 40 11.354 -10.212 -17.630 1.00 0.00 C ATOM 551 O ASN A 40 12.480 -10.447 -17.191 1.00 0.00 O ATOM 552 CB ASN A 40 12.296 -8.043 -18.358 1.00 0.00 C ATOM 553 CG ASN A 40 13.075 -7.901 -17.049 1.00 0.00 C ATOM 554 OD1 ASN A 40 12.557 -7.472 -16.031 1.00 0.00 O ATOM 555 ND2 ASN A 40 14.346 -8.284 -17.133 1.00 0.00 N ATOM 0 H ASN A 40 10.647 -7.744 -16.372 1.00 0.00 H new ATOM 0 HA ASN A 40 10.445 -8.870 -19.081 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.910 -8.558 -19.097 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.074 -7.055 -18.762 1.00 0.00 H new ATOM 0 HD21 ASN A 40 14.951 -8.228 -16.314 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.716 -8.634 -18.017 1.00 0.00 H new ATOM 562 N GLY A 41 10.377 -11.105 -17.705 1.00 0.00 N ATOM 563 CA GLY A 41 10.577 -12.473 -17.256 1.00 0.00 C ATOM 564 C GLY A 41 10.152 -12.638 -15.796 1.00 0.00 C ATOM 565 O GLY A 41 10.997 -12.748 -14.909 1.00 0.00 O ATOM 0 H GLY A 41 9.445 -10.908 -18.070 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.003 -13.154 -17.885 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.626 -12.746 -17.366 1.00 0.00 H new ATOM 569 N LYS A 42 8.844 -12.651 -15.591 1.00 0.00 N ATOM 570 CA LYS A 42 8.297 -12.802 -14.254 1.00 0.00 C ATOM 571 C LYS A 42 6.769 -12.805 -14.330 1.00 0.00 C ATOM 572 O LYS A 42 6.180 -12.045 -15.096 1.00 0.00 O ATOM 573 CB LYS A 42 8.864 -11.731 -13.319 1.00 0.00 C ATOM 574 CG LYS A 42 9.167 -12.315 -11.938 1.00 0.00 C ATOM 575 CD LYS A 42 10.550 -11.875 -11.449 1.00 0.00 C ATOM 576 CE LYS A 42 11.227 -12.989 -10.650 1.00 0.00 C ATOM 577 NZ LYS A 42 11.133 -12.717 -9.198 1.00 0.00 N ATOM 0 H LYS A 42 8.146 -12.559 -16.329 1.00 0.00 H new ATOM 0 HA LYS A 42 8.597 -13.758 -13.825 1.00 0.00 H new ATOM 0 HB2 LYS A 42 9.774 -11.313 -13.749 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.151 -10.912 -13.223 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.406 -11.992 -11.227 1.00 0.00 H new ATOM 0 HG3 LYS A 42 9.122 -13.403 -11.981 1.00 0.00 H new ATOM 0 HD2 LYS A 42 11.172 -11.604 -12.302 1.00 0.00 H new ATOM 0 HD3 LYS A 42 10.454 -10.984 -10.829 1.00 0.00 H new ATOM 0 HE2 LYS A 42 10.756 -13.945 -10.878 1.00 0.00 H new ATOM 0 HE3 LYS A 42 12.274 -13.071 -10.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 11.598 -13.483 -8.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 11.602 -11.814 -8.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 10.133 -12.662 -8.919 1.00 0.00 H new ATOM 590 N LYS A 43 6.170 -13.669 -13.523 1.00 0.00 N ATOM 591 CA LYS A 43 4.722 -13.781 -13.489 1.00 0.00 C ATOM 592 C LYS A 43 4.310 -14.673 -12.316 1.00 0.00 C ATOM 593 O LYS A 43 3.218 -14.523 -11.771 1.00 0.00 O ATOM 594 CB LYS A 43 4.189 -14.261 -14.842 1.00 0.00 C ATOM 595 CG LYS A 43 3.250 -13.224 -15.460 1.00 0.00 C ATOM 596 CD LYS A 43 3.373 -13.213 -16.985 1.00 0.00 C ATOM 597 CE LYS A 43 2.256 -14.035 -17.631 1.00 0.00 C ATOM 598 NZ LYS A 43 1.977 -13.545 -18.999 1.00 0.00 N ATOM 0 H LYS A 43 6.661 -14.298 -12.888 1.00 0.00 H new ATOM 0 HA LYS A 43 4.269 -12.804 -13.322 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.022 -14.451 -15.518 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.660 -15.205 -14.714 1.00 0.00 H new ATOM 0 HG2 LYS A 43 2.221 -13.445 -15.176 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.484 -12.235 -15.066 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.331 -12.187 -17.349 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.342 -13.616 -17.278 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.544 -15.086 -17.666 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.353 -13.972 -17.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.217 -14.114 -19.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.682 -12.549 -18.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.836 -13.628 -19.579 1.00 0.00 H new TER 611 LYS A 43