USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=6 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -1.41! C(o=-1.4!,f=-3.8!) USER MOD Single : A 8 GLN : amide:sc= -1.78 X(o=-1.8,f=-1.8) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -2.22 K(o=-2.2,f=-5.9!) USER MOD Single : A 13 ASN : amide:sc= -5.01! C(o=-5!,f=-3.3!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.027) 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= 1.18 USER MOD Single : A 24 TYR OH : rot 180:sc=-0.000751 USER MOD Single : A 29 THR OG1 : rot -47:sc= 0.0349 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -48:sc= 0.695 USER MOD Single : A 40 ASN : amide:sc= -0.0919 K(o=-0.092,f=-0.75) 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 2.403 0.418 2.005 1.00 0.00 N ATOM 2 CA GLY A 1 2.501 0.264 0.564 1.00 0.00 C ATOM 3 C GLY A 1 3.946 -0.002 0.137 1.00 0.00 C ATOM 4 O GLY A 1 4.501 -1.058 0.438 1.00 0.00 O ATOM 0 H1 GLY A 1 1.413 0.597 2.268 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.733 -0.452 2.470 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.993 1.219 2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.865 -0.559 0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.133 1.165 0.073 1.00 0.00 H new ATOM 8 N PHE A 2 4.514 0.973 -0.557 1.00 0.00 N ATOM 9 CA PHE A 2 5.883 0.857 -1.027 1.00 0.00 C ATOM 10 C PHE A 2 6.355 2.163 -1.671 1.00 0.00 C ATOM 11 O PHE A 2 7.117 2.145 -2.635 1.00 0.00 O ATOM 12 CB PHE A 2 5.902 -0.252 -2.081 1.00 0.00 C ATOM 13 CG PHE A 2 6.277 -1.628 -1.529 1.00 0.00 C ATOM 14 CD1 PHE A 2 7.504 -1.828 -0.977 1.00 0.00 C ATOM 15 CD2 PHE A 2 5.384 -2.652 -1.589 1.00 0.00 C ATOM 16 CE1 PHE A 2 7.852 -3.106 -0.464 1.00 0.00 C ATOM 17 CE2 PHE A 2 5.732 -3.929 -1.076 1.00 0.00 C ATOM 18 CZ PHE A 2 6.959 -4.130 -0.524 1.00 0.00 C ATOM 0 H PHE A 2 4.050 1.847 -0.805 1.00 0.00 H new ATOM 0 HA PHE A 2 6.545 0.635 -0.190 1.00 0.00 H new ATOM 0 HB2 PHE A 2 4.918 -0.314 -2.546 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.609 0.018 -2.865 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.214 -1.015 -0.929 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.410 -2.494 -2.027 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.826 -3.265 -0.026 1.00 0.00 H new ATOM 0 HE2 PHE A 2 5.022 -4.742 -1.124 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.224 -5.102 -0.134 1.00 0.00 H new ATOM 28 N GLY A 3 5.879 3.266 -1.111 1.00 0.00 N ATOM 29 CA GLY A 3 6.242 4.579 -1.618 1.00 0.00 C ATOM 30 C GLY A 3 5.011 5.480 -1.738 1.00 0.00 C ATOM 31 O GLY A 3 5.111 6.697 -1.585 1.00 0.00 O ATOM 0 H GLY A 3 5.246 3.277 -0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.972 5.041 -0.953 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.719 4.477 -2.593 1.00 0.00 H new ATOM 35 N CYS A 4 3.878 4.848 -2.008 1.00 0.00 N ATOM 36 CA CYS A 4 2.630 5.578 -2.150 1.00 0.00 C ATOM 37 C CYS A 4 1.859 5.470 -0.832 1.00 0.00 C ATOM 38 O CYS A 4 2.022 4.503 -0.090 1.00 0.00 O ATOM 39 CB CYS A 4 1.807 5.066 -3.335 1.00 0.00 C ATOM 40 SG CYS A 4 1.624 6.259 -4.711 1.00 0.00 S ATOM 0 H CYS A 4 3.798 3.839 -2.132 1.00 0.00 H new ATOM 0 HA CYS A 4 2.840 6.626 -2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.273 4.158 -3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.815 4.789 -2.978 1.00 0.00 H new ATOM 45 N PRO A 5 1.014 6.505 -0.575 1.00 0.00 N ATOM 46 CA PRO A 5 0.881 7.612 -1.507 1.00 0.00 C ATOM 47 C PRO A 5 2.095 8.539 -1.434 1.00 0.00 C ATOM 48 O PRO A 5 2.836 8.522 -0.452 1.00 0.00 O ATOM 49 CB PRO A 5 -0.417 8.299 -1.117 1.00 0.00 C ATOM 50 CG PRO A 5 -0.723 7.841 0.299 1.00 0.00 C ATOM 51 CD PRO A 5 0.166 6.647 0.606 1.00 0.00 C ATOM 0 HA PRO A 5 0.847 7.286 -2.547 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.314 9.383 -1.163 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.223 8.026 -1.798 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.538 8.647 1.009 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.774 7.568 0.393 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.761 6.816 1.503 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.425 5.748 0.780 1.00 0.00 H new ATOM 59 N GLY A 6 2.261 9.328 -2.485 1.00 0.00 N ATOM 60 CA GLY A 6 3.373 10.261 -2.552 1.00 0.00 C ATOM 61 C GLY A 6 3.914 10.368 -3.979 1.00 0.00 C ATOM 62 O GLY A 6 4.214 11.463 -4.453 1.00 0.00 O ATOM 0 H GLY A 6 1.644 9.341 -3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.049 11.243 -2.207 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.168 9.934 -1.882 1.00 0.00 H new ATOM 66 N ASN A 7 4.023 9.216 -4.624 1.00 0.00 N ATOM 67 CA ASN A 7 4.522 9.165 -5.987 1.00 0.00 C ATOM 68 C ASN A 7 4.419 7.731 -6.511 1.00 0.00 C ATOM 69 O ASN A 7 4.776 6.784 -5.812 1.00 0.00 O ATOM 70 CB ASN A 7 5.991 9.588 -6.051 1.00 0.00 C ATOM 71 CG ASN A 7 6.734 9.187 -4.775 1.00 0.00 C ATOM 72 OD1 ASN A 7 6.290 8.351 -4.005 1.00 0.00 O ATOM 73 ND2 ASN A 7 7.885 9.828 -4.595 1.00 0.00 N ATOM 0 H ASN A 7 3.774 8.310 -4.227 1.00 0.00 H new ATOM 0 HA ASN A 7 3.923 9.847 -6.591 1.00 0.00 H new ATOM 0 HB2 ASN A 7 6.469 9.126 -6.915 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.057 10.667 -6.190 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.455 9.631 -3.772 1.00 0.00 H new ATOM 0 HD22 ASN A 7 8.198 10.517 -5.279 1.00 0.00 H new ATOM 80 N GLN A 8 3.931 7.617 -7.738 1.00 0.00 N ATOM 81 CA GLN A 8 3.777 6.314 -8.363 1.00 0.00 C ATOM 82 C GLN A 8 5.073 5.907 -9.067 1.00 0.00 C ATOM 83 O GLN A 8 5.175 4.800 -9.595 1.00 0.00 O ATOM 84 CB GLN A 8 2.598 6.310 -9.338 1.00 0.00 C ATOM 85 CG GLN A 8 1.304 6.725 -8.635 1.00 0.00 C ATOM 86 CD GLN A 8 0.502 7.703 -9.496 1.00 0.00 C ATOM 87 OE1 GLN A 8 -0.026 7.361 -10.542 1.00 0.00 O ATOM 88 NE2 GLN A 8 0.439 8.935 -9.000 1.00 0.00 N ATOM 0 H GLN A 8 3.637 8.405 -8.315 1.00 0.00 H new ATOM 0 HA GLN A 8 3.564 5.581 -7.584 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.802 6.991 -10.164 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.480 5.315 -9.767 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.701 5.842 -8.424 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.539 7.187 -7.676 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.904 9.154 -8.119 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.074 9.661 -9.501 1.00 0.00 H new ATOM 97 N LEU A 9 6.029 6.824 -9.054 1.00 0.00 N ATOM 98 CA LEU A 9 7.314 6.574 -9.685 1.00 0.00 C ATOM 99 C LEU A 9 8.176 5.719 -8.755 1.00 0.00 C ATOM 100 O LEU A 9 9.048 4.983 -9.213 1.00 0.00 O ATOM 101 CB LEU A 9 7.973 7.892 -10.096 1.00 0.00 C ATOM 102 CG LEU A 9 8.610 8.705 -8.967 1.00 0.00 C ATOM 103 CD1 LEU A 9 10.078 9.009 -9.271 1.00 0.00 C ATOM 104 CD2 LEU A 9 7.807 9.977 -8.687 1.00 0.00 C ATOM 0 H LEU A 9 5.940 7.741 -8.617 1.00 0.00 H new ATOM 0 HA LEU A 9 7.183 6.008 -10.607 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.741 7.675 -10.838 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.223 8.513 -10.585 1.00 0.00 H new ATOM 0 HG LEU A 9 8.588 8.104 -8.058 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.507 9.588 -8.453 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.628 8.074 -9.381 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.147 9.582 -10.196 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.281 10.536 -7.881 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.775 10.593 -9.586 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.792 9.709 -8.395 1.00 0.00 H new ATOM 116 N LYS A 10 7.903 5.844 -7.464 1.00 0.00 N ATOM 117 CA LYS A 10 8.643 5.091 -6.465 1.00 0.00 C ATOM 118 C LYS A 10 8.264 3.612 -6.564 1.00 0.00 C ATOM 119 O LYS A 10 9.079 2.738 -6.273 1.00 0.00 O ATOM 120 CB LYS A 10 8.427 5.691 -5.075 1.00 0.00 C ATOM 121 CG LYS A 10 9.765 5.981 -4.391 1.00 0.00 C ATOM 122 CD LYS A 10 9.680 5.714 -2.886 1.00 0.00 C ATOM 123 CE LYS A 10 11.013 6.018 -2.199 1.00 0.00 C ATOM 124 NZ LYS A 10 10.992 7.373 -1.603 1.00 0.00 N ATOM 0 H LYS A 10 7.179 6.456 -7.087 1.00 0.00 H new ATOM 0 HA LYS A 10 9.715 5.158 -6.652 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.849 6.612 -5.158 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.843 5.002 -4.464 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.545 5.359 -4.831 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.049 7.019 -4.565 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.893 6.328 -2.448 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.406 4.673 -2.713 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.207 5.276 -1.424 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.826 5.944 -2.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.904 7.563 -1.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.828 8.078 -2.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.229 7.431 -0.899 1.00 0.00 H new ATOM 137 N CYS A 11 7.026 3.378 -6.975 1.00 0.00 N ATOM 138 CA CYS A 11 6.529 2.019 -7.113 1.00 0.00 C ATOM 139 C CYS A 11 7.177 1.396 -8.351 1.00 0.00 C ATOM 140 O CYS A 11 7.458 0.198 -8.371 1.00 0.00 O ATOM 141 CB CYS A 11 5.000 1.981 -7.189 1.00 0.00 C ATOM 142 SG CYS A 11 4.143 2.618 -5.703 1.00 0.00 S ATOM 0 H CYS A 11 6.353 4.105 -7.217 1.00 0.00 H new ATOM 0 HA CYS A 11 6.798 1.438 -6.231 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.678 2.562 -8.054 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.684 0.952 -7.361 1.00 0.00 H new ATOM 147 N ASN A 12 7.395 2.235 -9.353 1.00 0.00 N ATOM 148 CA ASN A 12 8.005 1.780 -10.591 1.00 0.00 C ATOM 149 C ASN A 12 9.467 1.415 -10.330 1.00 0.00 C ATOM 150 O ASN A 12 9.904 0.314 -10.660 1.00 0.00 O ATOM 151 CB ASN A 12 7.974 2.879 -11.656 1.00 0.00 C ATOM 152 CG ASN A 12 6.539 3.327 -11.940 1.00 0.00 C ATOM 153 OD1 ASN A 12 5.574 2.675 -11.575 1.00 0.00 O ATOM 154 ND2 ASN A 12 6.452 4.472 -12.612 1.00 0.00 N ATOM 0 H ASN A 12 7.160 3.227 -9.333 1.00 0.00 H new ATOM 0 HA ASN A 12 7.443 0.917 -10.947 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.565 3.731 -11.321 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.433 2.513 -12.574 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.537 4.854 -12.852 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.300 4.967 -12.887 1.00 0.00 H new ATOM 161 N ASN A 13 10.184 2.361 -9.740 1.00 0.00 N ATOM 162 CA ASN A 13 11.588 2.153 -9.432 1.00 0.00 C ATOM 163 C ASN A 13 11.737 0.891 -8.578 1.00 0.00 C ATOM 164 O ASN A 13 12.659 0.104 -8.784 1.00 0.00 O ATOM 165 CB ASN A 13 12.158 3.329 -8.638 1.00 0.00 C ATOM 166 CG ASN A 13 11.666 4.663 -9.205 1.00 0.00 C ATOM 167 OD1 ASN A 13 11.528 4.844 -10.403 1.00 0.00 O ATOM 168 ND2 ASN A 13 11.413 5.584 -8.280 1.00 0.00 N ATOM 0 H ASN A 13 9.818 3.273 -9.467 1.00 0.00 H new ATOM 0 HA ASN A 13 12.129 2.057 -10.374 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.863 3.243 -7.592 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.247 3.297 -8.666 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.082 6.508 -8.557 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.550 5.366 -7.293 1.00 0.00 H new ATOM 175 N HIS A 14 10.815 0.738 -7.639 1.00 0.00 N ATOM 176 CA HIS A 14 10.831 -0.414 -6.754 1.00 0.00 C ATOM 177 C HIS A 14 10.581 -1.687 -7.565 1.00 0.00 C ATOM 178 O HIS A 14 11.222 -2.711 -7.334 1.00 0.00 O ATOM 179 CB HIS A 14 9.833 -0.234 -5.609 1.00 0.00 C ATOM 180 CG HIS A 14 9.620 -1.478 -4.779 1.00 0.00 C ATOM 181 ND1 HIS A 14 10.405 -1.791 -3.683 1.00 0.00 N ATOM 182 CD2 HIS A 14 8.703 -2.481 -4.895 1.00 0.00 C ATOM 183 CE1 HIS A 14 9.971 -2.934 -3.172 1.00 0.00 C ATOM 184 NE2 HIS A 14 8.917 -3.360 -3.925 1.00 0.00 N ATOM 0 H HIS A 14 10.051 1.393 -7.472 1.00 0.00 H new ATOM 0 HA HIS A 14 11.813 -0.507 -6.290 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.182 0.569 -4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 14 8.875 0.083 -6.022 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.933 -2.548 -5.649 1.00 0.00 H new ATOM 0 HE1 HIS A 14 10.380 -3.440 -2.310 1.00 0.00 H new ATOM 0 HE2 HIS A 14 8.381 -4.214 -3.768 1.00 0.00 H new ATOM 192 N CYS A 15 9.646 -1.582 -8.498 1.00 0.00 N ATOM 193 CA CYS A 15 9.303 -2.712 -9.344 1.00 0.00 C ATOM 194 C CYS A 15 10.527 -3.068 -10.190 1.00 0.00 C ATOM 195 O CYS A 15 10.670 -4.208 -10.632 1.00 0.00 O ATOM 196 CB CYS A 15 8.077 -2.417 -10.211 1.00 0.00 C ATOM 197 SG CYS A 15 6.510 -2.228 -9.286 1.00 0.00 S ATOM 0 H CYS A 15 9.115 -0.732 -8.687 1.00 0.00 H new ATOM 0 HA CYS A 15 9.031 -3.565 -8.723 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.261 -1.504 -10.777 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.960 -3.223 -10.936 1.00 0.00 H new ATOM 202 N LYS A 16 11.380 -2.074 -10.388 1.00 0.00 N ATOM 203 CA LYS A 16 12.587 -2.268 -11.172 1.00 0.00 C ATOM 204 C LYS A 16 13.644 -2.963 -10.310 1.00 0.00 C ATOM 205 O LYS A 16 14.397 -3.802 -10.801 1.00 0.00 O ATOM 206 CB LYS A 16 13.057 -0.941 -11.771 1.00 0.00 C ATOM 207 CG LYS A 16 14.584 -0.872 -11.818 1.00 0.00 C ATOM 208 CD LYS A 16 15.133 -0.073 -10.635 1.00 0.00 C ATOM 209 CE LYS A 16 16.592 0.326 -10.871 1.00 0.00 C ATOM 210 NZ LYS A 16 16.971 1.450 -9.987 1.00 0.00 N ATOM 0 H LYS A 16 11.259 -1.131 -10.019 1.00 0.00 H new ATOM 0 HA LYS A 16 12.388 -2.921 -12.022 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.653 -0.829 -12.777 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.670 -0.113 -11.178 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.998 -1.880 -11.804 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.902 -0.410 -12.753 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.528 0.821 -10.483 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.058 -0.667 -9.724 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.244 -0.528 -10.684 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.733 0.612 -11.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.964 1.708 -10.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.361 2.269 -10.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.856 1.165 -8.994 1.00 0.00 H new ATOM 223 N SER A 17 13.665 -2.586 -9.040 1.00 0.00 N ATOM 224 CA SER A 17 14.617 -3.162 -8.105 1.00 0.00 C ATOM 225 C SER A 17 14.292 -4.639 -7.870 1.00 0.00 C ATOM 226 O SER A 17 15.195 -5.467 -7.763 1.00 0.00 O ATOM 227 CB SER A 17 14.614 -2.401 -6.778 1.00 0.00 C ATOM 228 OG SER A 17 15.499 -2.984 -5.825 1.00 0.00 O ATOM 0 H SER A 17 13.039 -1.889 -8.637 1.00 0.00 H new ATOM 0 HA SER A 17 15.614 -3.080 -8.538 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.903 -1.365 -6.954 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.603 -2.386 -6.371 1.00 0.00 H new ATOM 0 HG SER A 17 15.469 -2.468 -4.992 1.00 0.00 H new ATOM 234 N ILE A 18 13.001 -4.924 -7.799 1.00 0.00 N ATOM 235 CA ILE A 18 12.545 -6.287 -7.580 1.00 0.00 C ATOM 236 C ILE A 18 12.765 -7.104 -8.854 1.00 0.00 C ATOM 237 O ILE A 18 13.450 -8.125 -8.831 1.00 0.00 O ATOM 238 CB ILE A 18 11.098 -6.296 -7.085 1.00 0.00 C ATOM 239 CG1 ILE A 18 10.141 -5.823 -8.181 1.00 0.00 C ATOM 240 CG2 ILE A 18 10.952 -5.474 -5.802 1.00 0.00 C ATOM 241 CD1 ILE A 18 8.732 -5.611 -7.623 1.00 0.00 C ATOM 0 H ILE A 18 12.255 -4.234 -7.889 1.00 0.00 H new ATOM 0 HA ILE A 18 13.129 -6.762 -6.791 1.00 0.00 H new ATOM 0 HB ILE A 18 10.826 -7.323 -6.842 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.509 -4.893 -8.613 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.111 -6.558 -8.985 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.914 -5.497 -5.471 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.590 -5.896 -5.025 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.249 -4.443 -5.995 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.071 -5.275 -8.422 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.358 -6.549 -7.213 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.762 -4.858 -6.836 1.00 0.00 H new ATOM 253 N SER A 19 12.169 -6.624 -9.936 1.00 0.00 N ATOM 254 CA SER A 19 12.290 -7.298 -11.218 1.00 0.00 C ATOM 255 C SER A 19 11.025 -7.073 -12.049 1.00 0.00 C ATOM 256 O SER A 19 10.248 -8.002 -12.267 1.00 0.00 O ATOM 257 CB SER A 19 12.544 -8.795 -11.033 1.00 0.00 C ATOM 258 OG SER A 19 12.128 -9.552 -12.165 1.00 0.00 O ATOM 0 H SER A 19 11.601 -5.777 -9.951 1.00 0.00 H new ATOM 0 HA SER A 19 13.145 -6.875 -11.746 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.606 -8.963 -10.855 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.013 -9.146 -10.148 1.00 0.00 H new ATOM 0 HG SER A 19 11.161 -9.451 -12.289 1.00 0.00 H new ATOM 264 N CYS A 20 10.857 -5.836 -12.490 1.00 0.00 N ATOM 265 CA CYS A 20 9.699 -5.478 -13.292 1.00 0.00 C ATOM 266 C CYS A 20 10.059 -4.253 -14.137 1.00 0.00 C ATOM 267 O CYS A 20 11.153 -3.705 -14.006 1.00 0.00 O ATOM 268 CB CYS A 20 8.465 -5.228 -12.423 1.00 0.00 C ATOM 269 SG CYS A 20 7.310 -6.643 -12.306 1.00 0.00 S ATOM 0 H CYS A 20 11.503 -5.068 -12.307 1.00 0.00 H new ATOM 0 HA CYS A 20 9.438 -6.308 -13.949 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.793 -4.961 -11.419 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.926 -4.369 -12.821 1.00 0.00 H new ATOM 274 N ARG A 21 9.120 -3.861 -14.984 1.00 0.00 N ATOM 275 CA ARG A 21 9.324 -2.713 -15.849 1.00 0.00 C ATOM 276 C ARG A 21 8.902 -1.427 -15.135 1.00 0.00 C ATOM 277 O ARG A 21 9.714 -0.522 -14.945 1.00 0.00 O ATOM 278 CB ARG A 21 8.526 -2.851 -17.148 1.00 0.00 C ATOM 279 CG ARG A 21 9.253 -3.758 -18.143 1.00 0.00 C ATOM 280 CD ARG A 21 10.104 -2.938 -19.113 1.00 0.00 C ATOM 281 NE ARG A 21 11.507 -2.894 -18.644 1.00 0.00 N ATOM 282 CZ ARG A 21 12.400 -1.953 -19.016 1.00 0.00 C ATOM 283 NH1 ARG A 21 12.043 -0.967 -19.866 1.00 0.00 N ATOM 284 NH2 ARG A 21 13.629 -2.011 -18.535 1.00 0.00 N ATOM 0 H ARG A 21 8.215 -4.319 -15.090 1.00 0.00 H new ATOM 0 HA ARG A 21 10.386 -2.667 -16.091 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.539 -3.260 -16.931 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.373 -1.867 -17.592 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.887 -4.461 -17.603 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.526 -4.348 -18.701 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.059 -3.377 -20.110 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.707 -1.926 -19.192 1.00 0.00 H new ATOM 0 HE ARG A 21 11.819 -3.620 -17.999 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.092 -0.929 -20.232 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.724 -0.260 -20.142 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.891 -2.759 -17.893 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.316 -1.308 -18.806 1.00 0.00 H new ATOM 297 N ALA A 22 7.633 -1.387 -14.756 1.00 0.00 N ATOM 298 CA ALA A 22 7.093 -0.228 -14.066 1.00 0.00 C ATOM 299 C ALA A 22 5.639 -0.502 -13.679 1.00 0.00 C ATOM 300 O ALA A 22 4.931 -1.224 -14.380 1.00 0.00 O ATOM 301 CB ALA A 22 7.237 1.008 -14.956 1.00 0.00 C ATOM 0 H ALA A 22 6.963 -2.139 -14.914 1.00 0.00 H new ATOM 0 HA ALA A 22 7.647 -0.035 -13.148 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.832 1.878 -14.439 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.291 1.176 -15.178 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.691 0.852 -15.886 1.00 0.00 H new ATOM 307 N GLY A 23 5.235 0.088 -12.564 1.00 0.00 N ATOM 308 CA GLY A 23 3.878 -0.083 -12.073 1.00 0.00 C ATOM 309 C GLY A 23 3.239 1.267 -11.743 1.00 0.00 C ATOM 310 O GLY A 23 3.387 2.228 -12.497 1.00 0.00 O ATOM 0 H GLY A 23 5.825 0.686 -11.985 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.279 -0.599 -12.823 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.886 -0.712 -11.183 1.00 0.00 H new ATOM 314 N TYR A 24 2.544 1.296 -10.617 1.00 0.00 N ATOM 315 CA TYR A 24 1.882 2.513 -10.178 1.00 0.00 C ATOM 316 C TYR A 24 1.139 2.289 -8.859 1.00 0.00 C ATOM 317 O TYR A 24 1.335 1.270 -8.198 1.00 0.00 O ATOM 318 CB TYR A 24 0.867 2.859 -11.268 1.00 0.00 C ATOM 319 CG TYR A 24 -0.125 1.735 -11.574 1.00 0.00 C ATOM 320 CD1 TYR A 24 -1.083 1.387 -10.643 1.00 0.00 C ATOM 321 CD2 TYR A 24 -0.060 1.067 -12.780 1.00 0.00 C ATOM 322 CE1 TYR A 24 -2.016 0.329 -10.931 1.00 0.00 C ATOM 323 CE2 TYR A 24 -0.993 0.009 -13.068 1.00 0.00 C ATOM 324 CZ TYR A 24 -1.925 -0.308 -12.130 1.00 0.00 C ATOM 325 OH TYR A 24 -2.807 -1.307 -12.401 1.00 0.00 O ATOM 0 H TYR A 24 2.424 0.497 -9.995 1.00 0.00 H new ATOM 0 HA TYR A 24 2.610 3.308 -10.017 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.312 3.747 -10.965 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.403 3.115 -12.182 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.133 1.908 -9.699 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.691 1.338 -13.508 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -2.771 0.047 -10.212 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.954 -0.521 -14.008 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.625 -1.671 -13.293 1.00 0.00 H new ATOM 335 N CYS A 25 0.303 3.256 -8.514 1.00 0.00 N ATOM 336 CA CYS A 25 -0.469 3.177 -7.287 1.00 0.00 C ATOM 337 C CYS A 25 -1.944 3.006 -7.658 1.00 0.00 C ATOM 338 O CYS A 25 -2.534 3.880 -8.291 1.00 0.00 O ATOM 339 CB CYS A 25 -0.243 4.400 -6.396 1.00 0.00 C ATOM 340 SG CYS A 25 1.511 4.862 -6.157 1.00 0.00 S ATOM 0 H CYS A 25 0.143 4.100 -9.064 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.140 2.318 -6.702 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.772 5.249 -6.828 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.690 4.209 -5.420 1.00 0.00 H new ATOM 345 N ASP A 26 -2.497 1.874 -7.248 1.00 0.00 N ATOM 346 CA ASP A 26 -3.891 1.578 -7.529 1.00 0.00 C ATOM 347 C ASP A 26 -4.706 2.870 -7.464 1.00 0.00 C ATOM 348 O ASP A 26 -5.107 3.302 -6.385 1.00 0.00 O ATOM 349 CB ASP A 26 -4.467 0.605 -6.498 1.00 0.00 C ATOM 350 CG ASP A 26 -4.653 -0.830 -6.996 1.00 0.00 C ATOM 351 OD1 ASP A 26 -3.730 -1.436 -7.559 1.00 0.00 O ATOM 352 OD2 ASP A 26 -5.822 -1.333 -6.784 1.00 0.00 O ATOM 0 H ASP A 26 -2.005 1.151 -6.723 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.946 1.128 -8.520 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.810 0.590 -5.629 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.432 0.985 -6.162 1.00 0.00 H new ATOM 358 N ALA A 27 -4.928 3.452 -8.634 1.00 0.00 N ATOM 359 CA ALA A 27 -5.688 4.687 -8.724 1.00 0.00 C ATOM 360 C ALA A 27 -7.132 4.425 -8.291 1.00 0.00 C ATOM 361 O ALA A 27 -7.913 5.360 -8.122 1.00 0.00 O ATOM 362 CB ALA A 27 -5.598 5.239 -10.148 1.00 0.00 C ATOM 0 H ALA A 27 -4.595 3.091 -9.528 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.275 5.442 -8.055 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.168 6.166 -10.216 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.555 5.436 -10.397 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.007 4.510 -10.847 1.00 0.00 H new ATOM 368 N ALA A 28 -7.444 3.147 -8.124 1.00 0.00 N ATOM 369 CA ALA A 28 -8.780 2.751 -7.713 1.00 0.00 C ATOM 370 C ALA A 28 -8.804 2.551 -6.196 1.00 0.00 C ATOM 371 O ALA A 28 -9.849 2.243 -5.624 1.00 0.00 O ATOM 372 CB ALA A 28 -9.193 1.490 -8.473 1.00 0.00 C ATOM 0 H ALA A 28 -6.794 2.374 -8.266 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.503 3.530 -7.954 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.195 1.192 -8.166 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.187 1.692 -9.544 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.491 0.686 -8.252 1.00 0.00 H new ATOM 378 N THR A 29 -7.642 2.736 -5.589 1.00 0.00 N ATOM 379 CA THR A 29 -7.517 2.579 -4.149 1.00 0.00 C ATOM 380 C THR A 29 -6.997 3.872 -3.516 1.00 0.00 C ATOM 381 O THR A 29 -6.639 3.890 -2.339 1.00 0.00 O ATOM 382 CB THR A 29 -6.622 1.369 -3.880 1.00 0.00 C ATOM 383 OG1 THR A 29 -7.036 0.907 -2.597 1.00 0.00 O ATOM 384 CG2 THR A 29 -5.155 1.756 -3.681 1.00 0.00 C ATOM 0 H THR A 29 -6.778 2.993 -6.067 1.00 0.00 H new ATOM 0 HA THR A 29 -8.486 2.393 -3.686 1.00 0.00 H new ATOM 0 HB THR A 29 -6.703 0.668 -4.711 1.00 0.00 H new ATOM 0 HG1 THR A 29 -7.097 1.666 -1.980 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.564 0.859 -3.493 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.785 2.253 -4.578 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.069 2.432 -2.830 1.00 0.00 H new ATOM 392 N LEU A 30 -6.972 4.921 -4.324 1.00 0.00 N ATOM 393 CA LEU A 30 -6.502 6.214 -3.858 1.00 0.00 C ATOM 394 C LEU A 30 -4.973 6.240 -3.896 1.00 0.00 C ATOM 395 O LEU A 30 -4.337 6.876 -3.056 1.00 0.00 O ATOM 396 CB LEU A 30 -7.088 6.532 -2.481 1.00 0.00 C ATOM 397 CG LEU A 30 -8.572 6.209 -2.293 1.00 0.00 C ATOM 398 CD1 LEU A 30 -9.026 6.527 -0.866 1.00 0.00 C ATOM 399 CD2 LEU A 30 -9.427 6.926 -3.340 1.00 0.00 C ATOM 0 H LEU A 30 -7.270 4.902 -5.299 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.851 7.007 -4.519 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.519 5.983 -1.730 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.939 7.593 -2.281 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.710 5.138 -2.444 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.084 6.288 -0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.447 5.933 -0.159 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.871 7.586 -0.662 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.477 6.679 -3.183 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.290 8.003 -3.246 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.124 6.607 -4.337 1.00 0.00 H new ATOM 411 N TRP A 31 -4.425 5.540 -4.879 1.00 0.00 N ATOM 412 CA TRP A 31 -2.982 5.476 -5.038 1.00 0.00 C ATOM 413 C TRP A 31 -2.370 5.161 -3.671 1.00 0.00 C ATOM 414 O TRP A 31 -1.563 5.933 -3.156 1.00 0.00 O ATOM 415 CB TRP A 31 -2.439 6.766 -5.653 1.00 0.00 C ATOM 416 CG TRP A 31 -2.903 7.015 -7.090 1.00 0.00 C ATOM 417 CD1 TRP A 31 -2.204 6.857 -8.221 1.00 0.00 C ATOM 418 CD2 TRP A 31 -4.206 7.475 -7.504 1.00 0.00 C ATOM 419 NE1 TRP A 31 -2.958 7.180 -9.331 1.00 0.00 N ATOM 420 CE2 TRP A 31 -4.215 7.568 -8.880 1.00 0.00 C ATOM 421 CE3 TRP A 31 -5.342 7.802 -6.741 1.00 0.00 C ATOM 422 CZ2 TRP A 31 -5.332 7.987 -9.615 1.00 0.00 C ATOM 423 CZ3 TRP A 31 -6.449 8.219 -7.489 1.00 0.00 C ATOM 424 CH2 TRP A 31 -6.474 8.318 -8.876 1.00 0.00 C ATOM 0 H TRP A 31 -4.954 5.012 -5.573 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.706 4.684 -5.735 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.744 7.609 -5.033 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.350 6.735 -5.634 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -1.179 6.519 -8.260 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.650 7.141 -10.303 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.358 7.736 -5.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.313 8.051 -10.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.348 8.483 -6.951 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.370 8.649 -9.380 1.00 0.00 H new ATOM 435 N LEU A 32 -2.777 4.025 -3.123 1.00 0.00 N ATOM 436 CA LEU A 32 -2.279 3.599 -1.826 1.00 0.00 C ATOM 437 C LEU A 32 -1.400 2.359 -2.005 1.00 0.00 C ATOM 438 O LEU A 32 -0.408 2.189 -1.297 1.00 0.00 O ATOM 439 CB LEU A 32 -3.437 3.395 -0.848 1.00 0.00 C ATOM 440 CG LEU A 32 -4.142 4.666 -0.370 1.00 0.00 C ATOM 441 CD1 LEU A 32 -4.706 4.483 1.041 1.00 0.00 C ATOM 442 CD2 LEU A 32 -3.211 5.877 -0.462 1.00 0.00 C ATOM 0 H LEU A 32 -3.446 3.387 -3.554 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.653 4.374 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.177 2.749 -1.321 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.060 2.862 0.025 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.986 4.858 -1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.202 5.401 1.357 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.425 3.664 1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.894 4.254 1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.737 6.767 -0.116 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.333 5.709 0.162 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.899 6.019 -1.497 1.00 0.00 H new ATOM 454 N ARG A 33 -1.795 1.524 -2.956 1.00 0.00 N ATOM 455 CA ARG A 33 -1.055 0.306 -3.236 1.00 0.00 C ATOM 456 C ARG A 33 0.107 0.597 -4.188 1.00 0.00 C ATOM 457 O ARG A 33 0.257 1.722 -4.664 1.00 0.00 O ATOM 458 CB ARG A 33 -1.962 -0.757 -3.860 1.00 0.00 C ATOM 459 CG ARG A 33 -2.150 -1.942 -2.911 1.00 0.00 C ATOM 460 CD ARG A 33 -1.179 -3.075 -3.251 1.00 0.00 C ATOM 461 NE ARG A 33 -0.028 -3.051 -2.322 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.052 -3.563 -1.072 1.00 0.00 C ATOM 463 NH1 ARG A 33 -1.171 -4.145 -0.592 1.00 0.00 N ATOM 464 NH2 ARG A 33 1.036 -3.486 -0.328 1.00 0.00 N ATOM 0 H ARG A 33 -2.618 1.668 -3.542 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.668 -0.072 -2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.932 -0.319 -4.097 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.530 -1.103 -4.799 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.991 -1.618 -1.883 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.176 -2.305 -2.976 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.690 -4.035 -3.185 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.830 -2.970 -4.278 1.00 0.00 H new ATOM 0 HE ARG A 33 0.838 -2.621 -2.646 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.007 -4.201 -1.174 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.181 -4.529 0.353 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.877 -3.045 -0.699 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.035 -3.867 0.618 1.00 0.00 H new ATOM 477 N CYS A 34 0.900 -0.435 -4.436 1.00 0.00 N ATOM 478 CA CYS A 34 2.043 -0.304 -5.322 1.00 0.00 C ATOM 479 C CYS A 34 2.064 -1.511 -6.263 1.00 0.00 C ATOM 480 O CYS A 34 2.738 -2.503 -5.990 1.00 0.00 O ATOM 481 CB CYS A 34 3.352 -0.167 -4.541 1.00 0.00 C ATOM 482 SG CYS A 34 3.923 1.555 -4.295 1.00 0.00 S ATOM 0 H CYS A 34 0.773 -1.366 -4.038 1.00 0.00 H new ATOM 0 HA CYS A 34 1.948 0.610 -5.908 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.227 -0.636 -3.565 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.131 -0.722 -5.064 1.00 0.00 H new ATOM 487 N THR A 35 1.318 -1.386 -7.350 1.00 0.00 N ATOM 488 CA THR A 35 1.242 -2.453 -8.332 1.00 0.00 C ATOM 489 C THR A 35 2.461 -2.416 -9.256 1.00 0.00 C ATOM 490 O THR A 35 3.135 -1.393 -9.359 1.00 0.00 O ATOM 491 CB THR A 35 -0.088 -2.319 -9.075 1.00 0.00 C ATOM 492 OG1 THR A 35 -0.684 -3.608 -8.957 1.00 0.00 O ATOM 493 CG2 THR A 35 0.098 -2.131 -10.582 1.00 0.00 C ATOM 0 H THR A 35 0.760 -0.561 -7.572 1.00 0.00 H new ATOM 0 HA THR A 35 1.266 -3.432 -7.854 1.00 0.00 H new ATOM 0 HB THR A 35 -0.645 -1.474 -8.670 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.553 -3.609 -9.411 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.877 -2.041 -11.061 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.678 -1.227 -10.767 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.626 -2.991 -10.993 1.00 0.00 H new ATOM 501 N CYS A 36 2.706 -3.545 -9.906 1.00 0.00 N ATOM 502 CA CYS A 36 3.831 -3.654 -10.818 1.00 0.00 C ATOM 503 C CYS A 36 3.321 -4.217 -12.147 1.00 0.00 C ATOM 504 O CYS A 36 2.780 -5.320 -12.189 1.00 0.00 O ATOM 505 CB CYS A 36 4.955 -4.509 -10.231 1.00 0.00 C ATOM 506 SG CYS A 36 5.767 -3.800 -8.751 1.00 0.00 S ATOM 0 H CYS A 36 2.144 -4.392 -9.819 1.00 0.00 H new ATOM 0 HA CYS A 36 4.263 -2.667 -10.984 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.551 -5.488 -9.972 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.710 -4.669 -11.001 1.00 0.00 H new ATOM 511 N THR A 37 3.511 -3.433 -13.197 1.00 0.00 N ATOM 512 CA THR A 37 3.076 -3.839 -14.523 1.00 0.00 C ATOM 513 C THR A 37 4.283 -4.032 -15.444 1.00 0.00 C ATOM 514 O THR A 37 5.283 -3.327 -15.317 1.00 0.00 O ATOM 515 CB THR A 37 2.082 -2.795 -15.035 1.00 0.00 C ATOM 516 OG1 THR A 37 2.903 -1.710 -15.456 1.00 0.00 O ATOM 517 CG2 THR A 37 1.226 -2.203 -13.913 1.00 0.00 C ATOM 0 H THR A 37 3.960 -2.518 -13.157 1.00 0.00 H new ATOM 0 HA THR A 37 2.570 -4.804 -14.495 1.00 0.00 H new ATOM 0 HB THR A 37 1.434 -3.248 -15.785 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.555 -1.502 -14.755 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.538 -1.468 -14.330 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.659 -2.998 -13.430 1.00 0.00 H new ATOM 0 HG23 THR A 37 1.871 -1.721 -13.179 1.00 0.00 H new ATOM 525 N ASP A 38 4.149 -4.990 -16.349 1.00 0.00 N ATOM 526 CA ASP A 38 5.215 -5.284 -17.291 1.00 0.00 C ATOM 527 C ASP A 38 6.471 -5.697 -16.520 1.00 0.00 C ATOM 528 O ASP A 38 6.960 -4.947 -15.675 1.00 0.00 O ATOM 529 CB ASP A 38 5.561 -4.054 -18.133 1.00 0.00 C ATOM 530 CG ASP A 38 4.571 -3.742 -19.257 1.00 0.00 C ATOM 531 OD1 ASP A 38 4.718 -4.225 -20.390 1.00 0.00 O ATOM 532 OD2 ASP A 38 3.602 -2.956 -18.928 1.00 0.00 O ATOM 0 H ASP A 38 3.318 -5.573 -16.450 1.00 0.00 H new ATOM 0 HA ASP A 38 4.874 -6.086 -17.946 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.625 -3.188 -17.475 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.550 -4.197 -18.569 1.00 0.00 H new ATOM 538 N CYS A 39 6.957 -6.887 -16.838 1.00 0.00 N ATOM 539 CA CYS A 39 8.146 -7.409 -16.186 1.00 0.00 C ATOM 540 C CYS A 39 8.927 -8.241 -17.206 1.00 0.00 C ATOM 541 O CYS A 39 8.341 -8.824 -18.116 1.00 0.00 O ATOM 542 CB CYS A 39 7.797 -8.220 -14.936 1.00 0.00 C ATOM 543 SG CYS A 39 6.658 -7.384 -13.773 1.00 0.00 S ATOM 0 H CYS A 39 6.549 -7.505 -17.539 1.00 0.00 H new ATOM 0 HA CYS A 39 8.767 -6.582 -15.841 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.349 -9.164 -15.246 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.719 -8.463 -14.408 1.00 0.00 H new ATOM 548 N ASN A 40 10.239 -8.268 -17.018 1.00 0.00 N ATOM 549 CA ASN A 40 11.107 -9.019 -17.910 1.00 0.00 C ATOM 550 C ASN A 40 11.011 -10.508 -17.573 1.00 0.00 C ATOM 551 O ASN A 40 11.968 -11.097 -17.072 1.00 0.00 O ATOM 552 CB ASN A 40 12.566 -8.590 -17.749 1.00 0.00 C ATOM 553 CG ASN A 40 12.908 -7.441 -18.700 1.00 0.00 C ATOM 554 OD1 ASN A 40 12.501 -7.410 -19.850 1.00 0.00 O ATOM 555 ND2 ASN A 40 13.676 -6.501 -18.158 1.00 0.00 N ATOM 0 H ASN A 40 10.721 -7.782 -16.262 1.00 0.00 H new ATOM 0 HA ASN A 40 10.786 -8.827 -18.934 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.746 -8.281 -16.720 1.00 0.00 H new ATOM 0 HB3 ASN A 40 13.222 -9.438 -17.947 1.00 0.00 H new ATOM 0 HD21 ASN A 40 13.959 -5.692 -18.711 1.00 0.00 H new ATOM 0 HD22 ASN A 40 13.982 -6.588 -17.189 1.00 0.00 H new ATOM 562 N GLY A 41 9.849 -11.074 -17.860 1.00 0.00 N ATOM 563 CA GLY A 41 9.616 -12.484 -17.595 1.00 0.00 C ATOM 564 C GLY A 41 9.656 -13.300 -18.888 1.00 0.00 C ATOM 565 O GLY A 41 8.738 -13.222 -19.704 1.00 0.00 O ATOM 0 H GLY A 41 9.057 -10.582 -18.274 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.371 -12.857 -16.902 1.00 0.00 H new ATOM 0 HA3 GLY A 41 8.648 -12.611 -17.111 1.00 0.00 H new ATOM 569 N LYS A 42 10.727 -14.066 -19.035 1.00 0.00 N ATOM 570 CA LYS A 42 10.897 -14.896 -20.215 1.00 0.00 C ATOM 571 C LYS A 42 11.079 -14.000 -21.441 1.00 0.00 C ATOM 572 O LYS A 42 10.570 -12.882 -21.479 1.00 0.00 O ATOM 573 CB LYS A 42 9.739 -15.887 -20.345 1.00 0.00 C ATOM 574 CG LYS A 42 9.825 -16.662 -21.661 1.00 0.00 C ATOM 575 CD LYS A 42 8.921 -17.896 -21.632 1.00 0.00 C ATOM 576 CE LYS A 42 9.678 -19.143 -22.094 1.00 0.00 C ATOM 577 NZ LYS A 42 8.896 -19.875 -23.114 1.00 0.00 N ATOM 0 H LYS A 42 11.486 -14.129 -18.356 1.00 0.00 H new ATOM 0 HA LYS A 42 11.798 -15.504 -20.126 1.00 0.00 H new ATOM 0 HB2 LYS A 42 9.756 -16.584 -19.507 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.791 -15.352 -20.295 1.00 0.00 H new ATOM 0 HG2 LYS A 42 9.535 -16.014 -22.488 1.00 0.00 H new ATOM 0 HG3 LYS A 42 10.856 -16.966 -21.841 1.00 0.00 H new ATOM 0 HD2 LYS A 42 8.542 -18.050 -20.621 1.00 0.00 H new ATOM 0 HD3 LYS A 42 8.056 -17.733 -22.275 1.00 0.00 H new ATOM 0 HE2 LYS A 42 10.646 -18.857 -22.506 1.00 0.00 H new ATOM 0 HE3 LYS A 42 9.874 -19.793 -21.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 9.424 -20.718 -23.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.983 -20.165 -22.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.731 -19.257 -23.934 1.00 0.00 H new ATOM 590 N LYS A 43 11.809 -14.524 -22.415 1.00 0.00 N ATOM 591 CA LYS A 43 12.066 -13.786 -23.640 1.00 0.00 C ATOM 592 C LYS A 43 10.828 -13.849 -24.537 1.00 0.00 C ATOM 593 O LYS A 43 10.868 -13.416 -25.688 1.00 0.00 O ATOM 594 CB LYS A 43 13.341 -14.294 -24.316 1.00 0.00 C ATOM 595 CG LYS A 43 14.255 -13.131 -24.707 1.00 0.00 C ATOM 596 CD LYS A 43 15.519 -13.637 -25.406 1.00 0.00 C ATOM 597 CE LYS A 43 16.602 -13.996 -24.387 1.00 0.00 C ATOM 598 NZ LYS A 43 17.628 -14.865 -25.005 1.00 0.00 N ATOM 0 H LYS A 43 12.231 -15.452 -22.380 1.00 0.00 H new ATOM 0 HA LYS A 43 12.248 -12.734 -23.419 1.00 0.00 H new ATOM 0 HB2 LYS A 43 13.871 -14.967 -23.642 1.00 0.00 H new ATOM 0 HB3 LYS A 43 13.081 -14.871 -25.203 1.00 0.00 H new ATOM 0 HG2 LYS A 43 13.719 -12.449 -25.367 1.00 0.00 H new ATOM 0 HG3 LYS A 43 14.529 -12.565 -23.817 1.00 0.00 H new ATOM 0 HD2 LYS A 43 15.279 -14.512 -26.011 1.00 0.00 H new ATOM 0 HD3 LYS A 43 15.894 -12.872 -26.086 1.00 0.00 H new ATOM 0 HE2 LYS A 43 17.068 -13.087 -24.007 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.153 -14.504 -23.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 18.355 -15.099 -24.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 17.182 -15.740 -25.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 18.069 -14.367 -25.805 1.00 0.00 H new TER 611 LYS A 43