USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 265 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 42 ASN :FLIP amide:sc= -35.5! C(o=-44!,f=-35!) USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ -123:sc= -0.706 (180deg=-5.64!) USER MOD Single : A 4 SER OG : rot 81:sc= -0.789! USER MOD Single : A 10 ASN : amide:sc= -18.2! C(o=-18!,f=-19!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -110:sc= -9.13! USER MOD Single : A 21 LYS NZ :NH3+ 145:sc= 1.04 (180deg=0.304) USER MOD Single : A 28 MET CE :methyl 156:sc= -5.77! (180deg=-7.32!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -14.5! C(o=-14!,f=-28!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 60:sc= 0.0113 USER MOD Single : A 44 HIS :FLIP no HD1:sc= -59.8! C(o=-62!,f=-60!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 6.933 -3.935 -4.412 1.00 0.00 N ATOM 2 CA GLU A 1 7.917 -4.844 -3.852 1.00 0.00 C ATOM 3 C GLU A 1 9.329 -4.410 -4.251 1.00 0.00 C ATOM 4 O GLU A 1 9.650 -4.343 -5.437 1.00 0.00 O ATOM 5 CB GLU A 1 7.644 -6.286 -4.288 1.00 0.00 C ATOM 6 CG GLU A 1 8.749 -7.225 -3.802 1.00 0.00 C ATOM 7 CD GLU A 1 8.671 -8.578 -4.511 1.00 0.00 C ATOM 8 OE1 GLU A 1 7.758 -8.800 -5.321 1.00 0.00 O ATOM 9 OE2 GLU A 1 9.600 -9.415 -4.195 1.00 0.00 O ATOM 0 H1 GLU A 1 6.354 -3.536 -3.646 1.00 0.00 H new ATOM 0 H2 GLU A 1 7.418 -3.166 -4.916 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.321 -4.452 -5.076 1.00 0.00 H new ATOM 0 HA GLU A 1 7.839 -4.806 -2.765 1.00 0.00 H new ATOM 0 HB2 GLU A 1 6.683 -6.614 -3.891 1.00 0.00 H new ATOM 0 HB3 GLU A 1 7.573 -6.334 -5.375 1.00 0.00 H new ATOM 0 HG2 GLU A 1 9.723 -6.771 -3.984 1.00 0.00 H new ATOM 0 HG3 GLU A 1 8.661 -7.369 -2.725 1.00 0.00 H new ATOM 15 N CYS A 2 10.135 -4.125 -3.239 1.00 0.00 N ATOM 16 CA CYS A 2 11.505 -3.698 -3.470 1.00 0.00 C ATOM 17 C CYS A 2 12.442 -4.763 -2.897 1.00 0.00 C ATOM 18 O CYS A 2 13.279 -5.310 -3.615 1.00 0.00 O ATOM 19 CB CYS A 2 11.776 -2.318 -2.869 1.00 0.00 C ATOM 20 SG CYS A 2 13.360 -1.557 -3.380 1.00 0.00 S ATOM 0 H CYS A 2 9.866 -4.181 -2.257 1.00 0.00 H new ATOM 0 HA CYS A 2 11.682 -3.597 -4.541 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.961 -1.650 -3.147 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.763 -2.401 -1.782 1.00 0.00 H new ATOM 24 N GLU A 3 12.272 -5.026 -1.610 1.00 0.00 N ATOM 25 CA GLU A 3 13.093 -6.016 -0.933 1.00 0.00 C ATOM 26 C GLU A 3 12.210 -7.098 -0.306 1.00 0.00 C ATOM 27 O GLU A 3 12.630 -7.783 0.625 1.00 0.00 O ATOM 28 CB GLU A 3 13.987 -5.359 0.120 1.00 0.00 C ATOM 29 CG GLU A 3 14.786 -4.203 -0.483 1.00 0.00 C ATOM 30 CD GLU A 3 14.279 -2.855 0.034 1.00 0.00 C ATOM 31 OE1 GLU A 3 13.713 -2.068 -0.738 1.00 0.00 O ATOM 32 OE2 GLU A 3 14.489 -2.639 1.289 1.00 0.00 O ATOM 0 H GLU A 3 11.578 -4.571 -1.018 1.00 0.00 H new ATOM 0 HA GLU A 3 13.743 -6.487 -1.670 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.375 -4.992 0.944 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.670 -6.100 0.536 1.00 0.00 H new ATOM 0 HG2 GLU A 3 15.841 -4.318 -0.235 1.00 0.00 H new ATOM 0 HG3 GLU A 3 14.709 -4.232 -1.570 1.00 0.00 H new ATOM 38 N SER A 4 11.004 -7.216 -0.841 1.00 0.00 N ATOM 39 CA SER A 4 10.059 -8.203 -0.345 1.00 0.00 C ATOM 40 C SER A 4 9.529 -7.776 1.025 1.00 0.00 C ATOM 41 O SER A 4 8.545 -8.330 1.513 1.00 0.00 O ATOM 42 CB SER A 4 10.704 -9.588 -0.257 1.00 0.00 C ATOM 43 OG SER A 4 12.067 -9.569 -0.672 1.00 0.00 O ATOM 0 H SER A 4 10.659 -6.645 -1.613 1.00 0.00 H new ATOM 0 HA SER A 4 9.227 -8.264 -1.047 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.642 -9.952 0.768 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.146 -10.288 -0.878 1.00 0.00 H new ATOM 0 HG SER A 4 12.629 -9.250 0.065 1.00 0.00 H new ATOM 48 N GLY A 5 10.204 -6.796 1.607 1.00 0.00 N ATOM 49 CA GLY A 5 9.813 -6.290 2.911 1.00 0.00 C ATOM 50 C GLY A 5 8.847 -5.110 2.775 1.00 0.00 C ATOM 51 O GLY A 5 9.066 -4.215 1.961 1.00 0.00 O ATOM 0 H GLY A 5 11.020 -6.339 1.199 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.341 -7.086 3.487 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.699 -5.978 3.464 1.00 0.00 H new ATOM 55 N PRO A 6 7.772 -5.149 3.606 1.00 0.00 N ATOM 56 CA PRO A 6 6.772 -4.094 3.587 1.00 0.00 C ATOM 57 C PRO A 6 7.297 -2.829 4.267 1.00 0.00 C ATOM 58 O PRO A 6 8.322 -2.864 4.945 1.00 0.00 O ATOM 59 CB PRO A 6 5.561 -4.688 4.288 1.00 0.00 C ATOM 60 CG PRO A 6 6.079 -5.876 5.081 1.00 0.00 C ATOM 61 CD PRO A 6 7.480 -6.194 4.584 1.00 0.00 C ATOM 0 HA PRO A 6 6.514 -3.776 2.577 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.091 -3.955 4.944 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.806 -5.000 3.566 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.095 -5.646 6.146 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.423 -6.737 4.951 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.202 -6.185 5.401 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.524 -7.184 4.131 1.00 0.00 H new ATOM 66 N CYS A 7 6.569 -1.741 4.064 1.00 0.00 N ATOM 67 CA CYS A 7 6.947 -0.467 4.649 1.00 0.00 C ATOM 68 C CYS A 7 8.060 0.143 3.794 1.00 0.00 C ATOM 69 O CYS A 7 8.934 0.839 4.310 1.00 0.00 O ATOM 70 CB CYS A 7 7.370 -0.619 6.111 1.00 0.00 C ATOM 71 SG CYS A 7 6.042 -1.175 7.240 1.00 0.00 S ATOM 0 H CYS A 7 5.718 -1.716 3.502 1.00 0.00 H new ATOM 0 HA CYS A 7 6.087 0.202 4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.194 -1.330 6.164 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.752 0.338 6.466 1.00 0.00 H new ATOM 75 N CYS A 8 7.993 -0.140 2.501 1.00 0.00 N ATOM 76 CA CYS A 8 8.984 0.372 1.570 1.00 0.00 C ATOM 77 C CYS A 8 8.248 1.021 0.396 1.00 0.00 C ATOM 78 O CYS A 8 8.857 1.330 -0.628 1.00 0.00 O ATOM 79 CB CYS A 8 9.943 -0.726 1.105 1.00 0.00 C ATOM 80 SG CYS A 8 9.596 -1.393 -0.562 1.00 0.00 S ATOM 0 H CYS A 8 7.267 -0.718 2.076 1.00 0.00 H new ATOM 0 HA CYS A 8 9.604 1.118 2.067 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.959 -0.331 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.910 -1.546 1.823 1.00 0.00 H new ATOM 84 N ARG A 9 6.951 1.211 0.583 1.00 0.00 N ATOM 85 CA ARG A 9 6.127 1.819 -0.447 1.00 0.00 C ATOM 86 C ARG A 9 6.740 1.578 -1.828 1.00 0.00 C ATOM 87 O ARG A 9 7.418 2.450 -2.371 1.00 0.00 O ATOM 88 CB ARG A 9 5.979 3.325 -0.218 1.00 0.00 C ATOM 89 CG ARG A 9 5.390 4.012 -1.451 1.00 0.00 C ATOM 90 CD ARG A 9 6.356 5.058 -2.010 1.00 0.00 C ATOM 91 NE ARG A 9 6.742 6.010 -0.945 1.00 0.00 N ATOM 92 CZ ARG A 9 7.177 7.268 -1.176 1.00 0.00 C ATOM 93 NH1 ARG A 9 7.287 7.735 -2.438 1.00 0.00 N ATOM 94 NH2 ARG A 9 7.495 8.033 -0.148 1.00 0.00 N ATOM 0 H ARG A 9 6.450 0.954 1.433 1.00 0.00 H new ATOM 0 HA ARG A 9 5.141 1.357 -0.397 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.336 3.504 0.644 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.952 3.758 0.014 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.171 3.268 -2.217 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.445 4.488 -1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.244 4.568 -2.411 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.887 5.594 -2.836 1.00 0.00 H new ATOM 0 HE ARG A 9 6.676 5.697 0.024 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.041 7.137 -3.226 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.616 8.686 -2.603 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.410 7.672 0.802 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.825 8.985 -0.304 1.00 0.00 H new ATOM 104 N ASN A 10 6.481 0.392 -2.357 1.00 0.00 N ATOM 105 CA ASN A 10 6.999 0.025 -3.665 1.00 0.00 C ATOM 106 C ASN A 10 8.508 -0.209 -3.563 1.00 0.00 C ATOM 107 O ASN A 10 8.985 -1.316 -3.804 1.00 0.00 O ATOM 108 CB ASN A 10 6.762 1.141 -4.683 1.00 0.00 C ATOM 109 CG ASN A 10 5.683 2.110 -4.195 1.00 0.00 C ATOM 110 OD1 ASN A 10 4.588 1.722 -3.821 1.00 0.00 O ATOM 111 ND2 ASN A 10 6.051 3.387 -4.219 1.00 0.00 N ATOM 0 H ASN A 10 5.919 -0.328 -1.904 1.00 0.00 H new ATOM 0 HA ASN A 10 6.482 -0.877 -3.992 1.00 0.00 H new ATOM 0 HB2 ASN A 10 7.691 1.684 -4.856 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.463 0.709 -5.638 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.401 4.111 -3.912 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.983 3.643 -4.544 1.00 0.00 H new ATOM 117 N CYS A 11 9.216 0.852 -3.205 1.00 0.00 N ATOM 118 CA CYS A 11 10.661 0.776 -3.067 1.00 0.00 C ATOM 119 C CYS A 11 11.152 2.076 -2.427 1.00 0.00 C ATOM 120 O CYS A 11 12.277 2.507 -2.673 1.00 0.00 O ATOM 121 CB CYS A 11 11.343 0.508 -4.411 1.00 0.00 C ATOM 122 SG CYS A 11 13.117 0.074 -4.297 1.00 0.00 S ATOM 0 H CYS A 11 8.816 1.769 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 11 10.924 -0.065 -2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.817 -0.303 -4.915 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.239 1.393 -5.038 1.00 0.00 H new ATOM 126 N LYS A 12 10.284 2.665 -1.618 1.00 0.00 N ATOM 127 CA LYS A 12 10.614 3.907 -0.942 1.00 0.00 C ATOM 128 C LYS A 12 9.576 4.183 0.147 1.00 0.00 C ATOM 129 O LYS A 12 8.775 5.108 0.025 1.00 0.00 O ATOM 130 CB LYS A 12 10.763 5.046 -1.952 1.00 0.00 C ATOM 131 CG LYS A 12 12.237 5.386 -2.182 1.00 0.00 C ATOM 132 CD LYS A 12 12.709 6.466 -1.206 1.00 0.00 C ATOM 133 CE LYS A 12 13.825 5.939 -0.302 1.00 0.00 C ATOM 134 NZ LYS A 12 15.114 6.583 -0.641 1.00 0.00 N ATOM 0 H LYS A 12 9.352 2.304 -1.416 1.00 0.00 H new ATOM 0 HA LYS A 12 11.581 3.824 -0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.300 4.762 -2.897 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.235 5.928 -1.591 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.844 4.489 -2.059 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.379 5.729 -3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.066 7.333 -1.762 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.870 6.802 -0.596 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.578 6.133 0.742 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.911 4.858 -0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.861 6.214 -0.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.356 6.376 -1.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 15.033 7.612 -0.512 1.00 0.00 H new ATOM 143 N PHE A 13 9.621 3.362 1.186 1.00 0.00 N ATOM 144 CA PHE A 13 8.693 3.505 2.294 1.00 0.00 C ATOM 145 C PHE A 13 8.037 4.888 2.285 1.00 0.00 C ATOM 146 O PHE A 13 8.726 5.906 2.338 1.00 0.00 O ATOM 147 CB PHE A 13 9.506 3.349 3.581 1.00 0.00 C ATOM 148 CG PHE A 13 8.678 3.481 4.860 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.332 3.290 4.822 1.00 0.00 C ATOM 150 CD2 PHE A 13 9.287 3.789 6.037 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.563 3.412 6.010 1.00 0.00 C ATOM 152 CE2 PHE A 13 8.518 3.912 7.225 1.00 0.00 C ATOM 153 CZ PHE A 13 7.172 3.722 7.186 1.00 0.00 C ATOM 0 H PHE A 13 10.286 2.595 1.283 1.00 0.00 H new ATOM 0 HA PHE A 13 7.904 2.757 2.217 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.993 2.374 3.575 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.296 4.100 3.593 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.848 3.045 3.888 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.356 3.940 6.068 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.494 3.259 5.979 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.002 4.156 8.159 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.587 3.817 8.089 1.00 0.00 H new ATOM 162 N LEU A 14 6.714 4.879 2.217 1.00 0.00 N ATOM 163 CA LEU A 14 5.957 6.119 2.199 1.00 0.00 C ATOM 164 C LEU A 14 5.783 6.625 3.633 1.00 0.00 C ATOM 165 O LEU A 14 6.674 7.276 4.177 1.00 0.00 O ATOM 166 CB LEU A 14 4.637 5.930 1.450 1.00 0.00 C ATOM 167 CG LEU A 14 3.847 7.207 1.150 1.00 0.00 C ATOM 168 CD1 LEU A 14 4.397 8.392 1.947 1.00 0.00 C ATOM 169 CD2 LEU A 14 3.818 7.493 -0.353 1.00 0.00 C ATOM 0 H LEU A 14 6.147 4.032 2.174 1.00 0.00 H new ATOM 0 HA LEU A 14 6.500 6.889 1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.846 5.426 0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.003 5.263 2.034 1.00 0.00 H new ATOM 0 HG LEU A 14 2.816 7.054 1.470 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.818 9.286 1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.324 8.179 3.013 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.441 8.556 1.681 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.251 8.405 -0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.837 7.618 -0.719 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.346 6.660 -0.873 1.00 0.00 H new ATOM 180 N LYS A 15 4.630 6.308 4.203 1.00 0.00 N ATOM 181 CA LYS A 15 4.329 6.722 5.563 1.00 0.00 C ATOM 182 C LYS A 15 3.199 5.851 6.118 1.00 0.00 C ATOM 183 O LYS A 15 2.024 6.128 5.882 1.00 0.00 O ATOM 184 CB LYS A 15 4.029 8.222 5.612 1.00 0.00 C ATOM 185 CG LYS A 15 2.614 8.515 5.107 1.00 0.00 C ATOM 186 CD LYS A 15 2.507 9.949 4.583 1.00 0.00 C ATOM 187 CE LYS A 15 1.471 10.045 3.461 1.00 0.00 C ATOM 188 NZ LYS A 15 0.725 11.320 3.551 1.00 0.00 N ATOM 0 H LYS A 15 3.893 5.769 3.748 1.00 0.00 H new ATOM 0 HA LYS A 15 5.195 6.572 6.208 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.137 8.585 6.634 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.755 8.762 5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.354 7.814 4.314 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.897 8.364 5.914 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.230 10.618 5.397 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.479 10.280 4.216 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.967 9.975 2.493 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.778 9.206 3.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.026 11.368 2.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.236 11.372 4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.388 12.117 3.467 1.00 0.00 H new ATOM 197 N GLU A 16 3.596 4.817 6.846 1.00 0.00 N ATOM 198 CA GLU A 16 2.632 3.904 7.436 1.00 0.00 C ATOM 199 C GLU A 16 1.224 4.496 7.357 1.00 0.00 C ATOM 200 O GLU A 16 0.797 5.215 8.259 1.00 0.00 O ATOM 201 CB GLU A 16 3.006 3.572 8.881 1.00 0.00 C ATOM 202 CG GLU A 16 3.900 2.331 8.945 1.00 0.00 C ATOM 203 CD GLU A 16 4.323 2.033 10.385 1.00 0.00 C ATOM 204 OE1 GLU A 16 3.952 0.987 10.936 1.00 0.00 O ATOM 205 OE2 GLU A 16 5.066 2.935 10.932 1.00 0.00 O ATOM 0 H GLU A 16 4.572 4.592 7.040 1.00 0.00 H new ATOM 0 HA GLU A 16 2.647 2.974 6.868 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.522 4.420 9.331 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.101 3.403 9.465 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.368 1.473 8.534 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.785 2.483 8.327 1.00 0.00 H new ATOM 211 N GLY A 17 0.540 4.171 6.270 1.00 0.00 N ATOM 212 CA GLY A 17 -0.812 4.662 6.060 1.00 0.00 C ATOM 213 C GLY A 17 -1.222 4.531 4.592 1.00 0.00 C ATOM 214 O GLY A 17 -2.410 4.480 4.279 1.00 0.00 O ATOM 0 H GLY A 17 0.897 3.573 5.525 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.507 4.103 6.686 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.875 5.706 6.367 1.00 0.00 H new ATOM 218 N THR A 18 -0.216 4.481 3.732 1.00 0.00 N ATOM 219 CA THR A 18 -0.456 4.357 2.305 1.00 0.00 C ATOM 220 C THR A 18 -1.642 3.425 2.042 1.00 0.00 C ATOM 221 O THR A 18 -2.432 3.152 2.945 1.00 0.00 O ATOM 222 CB THR A 18 0.842 3.889 1.645 1.00 0.00 C ATOM 223 OG1 THR A 18 1.652 3.462 2.737 1.00 0.00 O ATOM 224 CG2 THR A 18 1.632 5.042 1.023 1.00 0.00 C ATOM 0 H THR A 18 0.768 4.524 3.996 1.00 0.00 H new ATOM 0 HA THR A 18 -0.733 5.316 1.867 1.00 0.00 H new ATOM 0 HB THR A 18 0.613 3.151 0.877 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.396 4.089 2.857 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.544 4.655 0.568 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.025 5.529 0.260 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.891 5.765 1.797 1.00 0.00 H new ATOM 232 N ILE A 19 -1.728 2.965 0.804 1.00 0.00 N ATOM 233 CA ILE A 19 -2.803 2.069 0.412 1.00 0.00 C ATOM 234 C ILE A 19 -2.595 1.635 -1.041 1.00 0.00 C ATOM 235 O ILE A 19 -2.383 2.471 -1.919 1.00 0.00 O ATOM 236 CB ILE A 19 -4.163 2.720 0.670 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.205 2.234 -0.340 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.047 4.245 0.685 1.00 0.00 C ATOM 239 CD1 ILE A 19 -5.944 3.414 -0.975 1.00 0.00 C ATOM 0 H ILE A 19 -1.071 3.195 0.058 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.787 1.165 1.021 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.506 2.414 1.658 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.717 1.645 -1.117 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.919 1.577 0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.028 4.683 0.870 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.359 4.550 1.473 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.671 4.591 -0.278 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.679 3.042 -1.689 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.451 3.987 -0.198 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.230 4.056 -1.491 1.00 0.00 H new ATOM 250 N CYS A 20 -2.664 0.328 -1.250 1.00 0.00 N ATOM 251 CA CYS A 20 -2.485 -0.227 -2.581 1.00 0.00 C ATOM 252 C CYS A 20 -3.355 0.571 -3.555 1.00 0.00 C ATOM 253 O CYS A 20 -2.914 1.580 -4.104 1.00 0.00 O ATOM 254 CB CYS A 20 -2.810 -1.722 -2.619 1.00 0.00 C ATOM 255 SG CYS A 20 -3.278 -2.364 -4.267 1.00 0.00 S ATOM 0 H CYS A 20 -2.841 -0.362 -0.520 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.439 -0.142 -2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.943 -2.277 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.625 -1.920 -1.923 1.00 0.00 H new ATOM 259 N LYS A 21 -4.575 0.089 -3.738 1.00 0.00 N ATOM 260 CA LYS A 21 -5.511 0.745 -4.636 1.00 0.00 C ATOM 261 C LYS A 21 -6.807 1.049 -3.882 1.00 0.00 C ATOM 262 O LYS A 21 -7.357 0.180 -3.209 1.00 0.00 O ATOM 263 CB LYS A 21 -5.718 -0.093 -5.899 1.00 0.00 C ATOM 264 CG LYS A 21 -4.497 -0.010 -6.818 1.00 0.00 C ATOM 265 CD LYS A 21 -4.644 -0.955 -8.012 1.00 0.00 C ATOM 266 CE LYS A 21 -3.724 -2.168 -7.869 1.00 0.00 C ATOM 267 NZ LYS A 21 -4.421 -3.266 -7.162 1.00 0.00 N ATOM 0 H LYS A 21 -4.937 -0.747 -3.280 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.108 1.699 -4.976 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.901 -1.132 -5.625 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.603 0.257 -6.431 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.373 1.013 -7.173 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.597 -0.264 -6.257 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.679 -1.287 -8.092 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.408 -0.422 -8.933 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.404 -2.507 -8.854 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.825 -1.887 -7.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.113 -4.180 -7.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.192 -3.227 -6.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.448 -3.164 -7.289 1.00 0.00 H new ATOM 276 N ARG A 22 -7.257 2.288 -4.019 1.00 0.00 N ATOM 277 CA ARG A 22 -8.477 2.719 -3.359 1.00 0.00 C ATOM 278 C ARG A 22 -9.696 2.077 -4.025 1.00 0.00 C ATOM 279 O ARG A 22 -10.570 2.776 -4.535 1.00 0.00 O ATOM 280 CB ARG A 22 -8.622 4.241 -3.407 1.00 0.00 C ATOM 281 CG ARG A 22 -9.874 4.697 -2.655 1.00 0.00 C ATOM 282 CD ARG A 22 -10.203 3.740 -1.507 1.00 0.00 C ATOM 283 NE ARG A 22 -9.112 3.755 -0.508 1.00 0.00 N ATOM 284 CZ ARG A 22 -9.106 4.532 0.596 1.00 0.00 C ATOM 285 NH1 ARG A 22 -10.136 5.366 0.852 1.00 0.00 N ATOM 286 NH2 ARG A 22 -8.079 4.464 1.422 1.00 0.00 N ATOM 0 H ARG A 22 -6.798 3.007 -4.578 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.419 2.404 -2.317 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.740 4.708 -2.969 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.676 4.572 -4.444 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.721 5.702 -2.263 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.718 4.749 -3.343 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.142 4.032 -1.037 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.340 2.730 -1.893 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.314 3.139 -0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.927 5.412 0.209 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.124 5.950 1.688 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.305 3.831 1.222 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.060 5.045 2.260 1.00 0.00 H new ATOM 296 N ALA A 23 -9.715 0.752 -3.998 1.00 0.00 N ATOM 297 CA ALA A 23 -10.812 0.008 -4.592 1.00 0.00 C ATOM 298 C ALA A 23 -12.096 0.833 -4.492 1.00 0.00 C ATOM 299 O ALA A 23 -12.744 1.104 -5.502 1.00 0.00 O ATOM 300 CB ALA A 23 -10.938 -1.354 -3.903 1.00 0.00 C ATOM 0 H ALA A 23 -8.988 0.175 -3.574 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.622 -0.178 -5.649 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.761 -1.912 -4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -10.010 -1.913 -4.029 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.132 -1.208 -2.840 1.00 0.00 H new ATOM 306 N ARG A 24 -12.426 1.208 -3.265 1.00 0.00 N ATOM 307 CA ARG A 24 -13.621 1.997 -3.020 1.00 0.00 C ATOM 308 C ARG A 24 -13.818 3.024 -4.138 1.00 0.00 C ATOM 309 O ARG A 24 -14.936 3.474 -4.382 1.00 0.00 O ATOM 310 CB ARG A 24 -13.536 2.726 -1.677 1.00 0.00 C ATOM 311 CG ARG A 24 -14.127 1.873 -0.552 1.00 0.00 C ATOM 312 CD ARG A 24 -13.685 2.391 0.818 1.00 0.00 C ATOM 313 NE ARG A 24 -12.210 2.363 0.918 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.528 2.446 2.080 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.186 2.562 3.254 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.209 2.411 2.053 1.00 0.00 N ATOM 0 H ARG A 24 -11.887 0.980 -2.430 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.469 1.313 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.496 2.961 -1.452 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.071 3.674 -1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.215 1.884 -0.615 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.811 0.837 -0.672 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.048 3.408 0.966 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.123 1.778 1.606 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.674 2.275 0.055 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.206 2.587 3.267 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.663 2.624 4.128 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.719 2.322 1.163 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.679 2.473 2.922 1.00 0.00 H new ATOM 326 N GLY A 25 -12.714 3.365 -4.785 1.00 0.00 N ATOM 327 CA GLY A 25 -12.751 4.330 -5.871 1.00 0.00 C ATOM 328 C GLY A 25 -11.582 4.116 -6.834 1.00 0.00 C ATOM 329 O GLY A 25 -11.764 4.137 -8.051 1.00 0.00 O ATOM 0 H GLY A 25 -11.788 2.991 -4.578 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -13.693 4.239 -6.411 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.712 5.341 -5.465 1.00 0.00 H new ATOM 333 N ASP A 26 -10.408 3.914 -6.255 1.00 0.00 N ATOM 334 CA ASP A 26 -9.209 3.698 -7.048 1.00 0.00 C ATOM 335 C ASP A 26 -8.066 3.263 -6.127 1.00 0.00 C ATOM 336 O ASP A 26 -7.921 2.078 -5.829 1.00 0.00 O ATOM 337 CB ASP A 26 -8.780 4.981 -7.760 1.00 0.00 C ATOM 338 CG ASP A 26 -9.259 6.277 -7.103 1.00 0.00 C ATOM 339 OD1 ASP A 26 -9.349 6.373 -5.870 1.00 0.00 O ATOM 340 OD2 ASP A 26 -9.550 7.229 -7.923 1.00 0.00 O ATOM 0 H ASP A 26 -10.261 3.895 -5.246 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.430 2.931 -7.791 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.692 5.001 -7.816 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.152 4.952 -8.784 1.00 0.00 H new ATOM 345 N ASP A 27 -7.286 4.244 -5.702 1.00 0.00 N ATOM 346 CA ASP A 27 -6.161 3.979 -4.822 1.00 0.00 C ATOM 347 C ASP A 27 -5.589 5.304 -4.316 1.00 0.00 C ATOM 348 O ASP A 27 -5.757 6.341 -4.956 1.00 0.00 O ATOM 349 CB ASP A 27 -5.046 3.235 -5.562 1.00 0.00 C ATOM 350 CG ASP A 27 -3.961 4.130 -6.164 1.00 0.00 C ATOM 351 OD1 ASP A 27 -2.918 4.377 -5.541 1.00 0.00 O ATOM 352 OD2 ASP A 27 -4.224 4.589 -7.341 1.00 0.00 O ATOM 0 H ASP A 27 -7.411 5.225 -5.951 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.518 3.365 -3.995 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.576 2.535 -4.871 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.493 2.643 -6.361 1.00 0.00 H new ATOM 357 N MET A 28 -4.926 5.228 -3.171 1.00 0.00 N ATOM 358 CA MET A 28 -4.329 6.409 -2.572 1.00 0.00 C ATOM 359 C MET A 28 -2.802 6.344 -2.634 1.00 0.00 C ATOM 360 O MET A 28 -2.150 7.315 -3.016 1.00 0.00 O ATOM 361 CB MET A 28 -4.776 6.523 -1.113 1.00 0.00 C ATOM 362 CG MET A 28 -6.267 6.210 -0.971 1.00 0.00 C ATOM 363 SD MET A 28 -7.232 7.681 -1.272 1.00 0.00 S ATOM 364 CE MET A 28 -7.363 7.605 -3.051 1.00 0.00 C ATOM 0 H MET A 28 -4.789 4.366 -2.642 1.00 0.00 H new ATOM 0 HA MET A 28 -4.659 7.283 -3.132 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.196 5.836 -0.496 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.575 7.529 -0.745 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.551 5.428 -1.675 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.473 5.828 0.029 1.00 0.00 H new ATOM 0 HE1 MET A 28 -8.244 8.159 -3.375 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.473 8.045 -3.501 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.452 6.565 -3.365 1.00 0.00 H new ATOM 372 N ASP A 29 -2.275 5.189 -2.255 1.00 0.00 N ATOM 373 CA ASP A 29 -0.836 4.985 -2.264 1.00 0.00 C ATOM 374 C ASP A 29 -0.539 3.486 -2.187 1.00 0.00 C ATOM 375 O ASP A 29 -1.047 2.706 -2.992 1.00 0.00 O ATOM 376 CB ASP A 29 -0.177 5.660 -1.059 1.00 0.00 C ATOM 377 CG ASP A 29 -0.363 7.176 -0.984 1.00 0.00 C ATOM 378 OD1 ASP A 29 -0.142 7.895 -1.970 1.00 0.00 O ATOM 379 OD2 ASP A 29 -0.759 7.622 0.159 1.00 0.00 O ATOM 0 H ASP A 29 -2.818 4.385 -1.940 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.439 5.418 -3.182 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.578 5.215 -0.148 1.00 0.00 H new ATOM 0 HB3 ASP A 29 0.891 5.441 -1.078 1.00 0.00 H new ATOM 384 N ASP A 30 0.284 3.127 -1.212 1.00 0.00 N ATOM 385 CA ASP A 30 0.655 1.735 -1.020 1.00 0.00 C ATOM 386 C ASP A 30 1.509 1.610 0.243 1.00 0.00 C ATOM 387 O ASP A 30 2.709 1.880 0.216 1.00 0.00 O ATOM 388 CB ASP A 30 1.479 1.217 -2.200 1.00 0.00 C ATOM 389 CG ASP A 30 2.385 2.258 -2.863 1.00 0.00 C ATOM 390 OD1 ASP A 30 2.437 2.364 -4.098 1.00 0.00 O ATOM 391 OD2 ASP A 30 3.065 2.988 -2.046 1.00 0.00 O ATOM 0 H ASP A 30 0.704 3.776 -0.547 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.261 1.150 -0.935 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.096 0.387 -1.856 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.798 0.818 -2.952 1.00 0.00 H new ATOM 396 N TYR A 31 0.858 1.198 1.321 1.00 0.00 N ATOM 397 CA TYR A 31 1.542 1.032 2.592 1.00 0.00 C ATOM 398 C TYR A 31 1.920 -0.432 2.825 1.00 0.00 C ATOM 399 O TYR A 31 1.287 -1.334 2.279 1.00 0.00 O ATOM 400 CB TYR A 31 0.544 1.467 3.668 1.00 0.00 C ATOM 401 CG TYR A 31 0.169 0.358 4.652 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.882 -0.490 4.369 1.00 0.00 C ATOM 403 CD2 TYR A 31 0.882 0.206 5.825 1.00 0.00 C ATOM 404 CE1 TYR A 31 -1.236 -1.533 5.296 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.528 -0.838 6.752 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.513 -1.656 6.441 1.00 0.00 C ATOM 407 OH TYR A 31 -0.846 -2.642 7.317 1.00 0.00 O ATOM 0 H TYR A 31 -0.137 0.974 1.340 1.00 0.00 H new ATOM 0 HA TYR A 31 2.461 1.618 2.613 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.966 2.304 4.224 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.362 1.830 3.183 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.439 -0.371 3.452 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.705 0.870 6.047 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.057 -2.203 5.087 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.077 -0.968 7.673 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.243 -2.611 8.089 1.00 0.00 H new ATOM 416 N CYS A 32 2.949 -0.622 3.637 1.00 0.00 N ATOM 417 CA CYS A 32 3.419 -1.961 3.949 1.00 0.00 C ATOM 418 C CYS A 32 2.206 -2.825 4.303 1.00 0.00 C ATOM 419 O CYS A 32 1.070 -2.359 4.245 1.00 0.00 O ATOM 420 CB CYS A 32 4.459 -1.949 5.071 1.00 0.00 C ATOM 421 SG CYS A 32 4.307 -0.552 6.243 1.00 0.00 S ATOM 0 H CYS A 32 3.471 0.129 4.089 1.00 0.00 H new ATOM 0 HA CYS A 32 3.924 -2.384 3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.382 -2.883 5.628 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.453 -1.925 4.625 1.00 0.00 H new ATOM 425 N ASN A 33 2.490 -4.067 4.664 1.00 0.00 N ATOM 426 CA ASN A 33 1.437 -5.001 5.028 1.00 0.00 C ATOM 427 C ASN A 33 2.065 -6.264 5.621 1.00 0.00 C ATOM 428 O ASN A 33 1.510 -7.355 5.494 1.00 0.00 O ATOM 429 CB ASN A 33 0.616 -5.409 3.803 1.00 0.00 C ATOM 430 CG ASN A 33 1.476 -6.177 2.798 1.00 0.00 C ATOM 431 OD1 ASN A 33 2.691 -6.236 2.898 1.00 0.00 O ATOM 432 ND2 ASN A 33 0.781 -6.762 1.827 1.00 0.00 N ATOM 0 H ASN A 33 3.434 -4.449 4.713 1.00 0.00 H new ATOM 0 HA ASN A 33 0.785 -4.511 5.751 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.226 -6.028 4.114 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.200 -4.521 3.327 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.264 -7.300 1.107 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.235 -6.673 1.802 1.00 0.00 H new ATOM 438 N GLY A 34 3.211 -6.075 6.257 1.00 0.00 N ATOM 439 CA GLY A 34 3.919 -7.186 6.869 1.00 0.00 C ATOM 440 C GLY A 34 4.075 -8.347 5.885 1.00 0.00 C ATOM 441 O GLY A 34 4.342 -9.477 6.289 1.00 0.00 O ATOM 0 H GLY A 34 3.667 -5.169 6.362 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.902 -6.855 7.205 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.378 -7.524 7.753 1.00 0.00 H new ATOM 445 N LYS A 35 3.903 -8.027 4.610 1.00 0.00 N ATOM 446 CA LYS A 35 4.022 -9.029 3.565 1.00 0.00 C ATOM 447 C LYS A 35 4.901 -8.482 2.438 1.00 0.00 C ATOM 448 O LYS A 35 5.810 -9.166 1.967 1.00 0.00 O ATOM 449 CB LYS A 35 2.637 -9.484 3.098 1.00 0.00 C ATOM 450 CG LYS A 35 2.561 -11.010 3.011 1.00 0.00 C ATOM 451 CD LYS A 35 3.499 -11.544 1.927 1.00 0.00 C ATOM 452 CE LYS A 35 2.788 -11.617 0.574 1.00 0.00 C ATOM 453 NZ LYS A 35 2.527 -13.026 0.201 1.00 0.00 N ATOM 0 H LYS A 35 3.682 -7.088 4.278 1.00 0.00 H new ATOM 0 HA LYS A 35 4.513 -9.923 3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.878 -9.117 3.789 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.417 -9.049 2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.826 -11.446 3.974 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.537 -11.315 2.794 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.374 -10.899 1.848 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.858 -12.534 2.207 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.848 -11.067 0.620 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.400 -11.139 -0.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.044 -13.058 -0.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.428 -13.541 0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.925 -13.470 0.923 1.00 0.00 H new ATOM 462 N THR A 36 4.600 -7.256 2.037 1.00 0.00 N ATOM 463 CA THR A 36 5.352 -6.609 0.975 1.00 0.00 C ATOM 464 C THR A 36 5.042 -5.112 0.938 1.00 0.00 C ATOM 465 O THR A 36 4.161 -4.639 1.653 1.00 0.00 O ATOM 466 CB THR A 36 5.030 -7.329 -0.337 1.00 0.00 C ATOM 467 OG1 THR A 36 6.289 -7.835 -0.772 1.00 0.00 O ATOM 468 CG2 THR A 36 4.613 -6.364 -1.448 1.00 0.00 C ATOM 0 H THR A 36 3.845 -6.693 2.429 1.00 0.00 H new ATOM 0 HA THR A 36 6.426 -6.682 1.149 1.00 0.00 H new ATOM 0 HB THR A 36 4.233 -8.053 -0.168 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.646 -8.449 -0.097 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.396 -6.927 -2.356 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.723 -5.816 -1.139 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.423 -5.661 -1.642 1.00 0.00 H new ATOM 476 N CYS A 37 5.786 -4.408 0.097 1.00 0.00 N ATOM 477 CA CYS A 37 5.602 -2.973 -0.043 1.00 0.00 C ATOM 478 C CYS A 37 5.192 -2.680 -1.488 1.00 0.00 C ATOM 479 O CYS A 37 5.926 -2.022 -2.225 1.00 0.00 O ATOM 480 CB CYS A 37 6.859 -2.200 0.361 1.00 0.00 C ATOM 481 SG CYS A 37 8.323 -2.509 -0.693 1.00 0.00 S ATOM 0 H CYS A 37 6.517 -4.804 -0.494 1.00 0.00 H new ATOM 0 HA CYS A 37 4.815 -2.637 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.634 -1.134 0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.110 -2.455 1.391 1.00 0.00 H new ATOM 485 N ASP A 38 4.021 -3.182 -1.850 1.00 0.00 N ATOM 486 CA ASP A 38 3.504 -2.983 -3.193 1.00 0.00 C ATOM 487 C ASP A 38 1.988 -2.787 -3.128 1.00 0.00 C ATOM 488 O ASP A 38 1.226 -3.706 -3.428 1.00 0.00 O ATOM 489 CB ASP A 38 3.786 -4.199 -4.079 1.00 0.00 C ATOM 490 CG ASP A 38 3.882 -3.899 -5.576 1.00 0.00 C ATOM 491 OD1 ASP A 38 4.935 -3.478 -6.078 1.00 0.00 O ATOM 492 OD2 ASP A 38 2.801 -4.119 -6.246 1.00 0.00 O ATOM 0 H ASP A 38 3.415 -3.727 -1.236 1.00 0.00 H new ATOM 0 HA ASP A 38 3.996 -2.107 -3.616 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.720 -4.657 -3.755 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.998 -4.936 -3.921 1.00 0.00 H new ATOM 497 N CYS A 39 1.595 -1.584 -2.736 1.00 0.00 N ATOM 498 CA CYS A 39 0.183 -1.256 -2.628 1.00 0.00 C ATOM 499 C CYS A 39 -0.420 -2.099 -1.503 1.00 0.00 C ATOM 500 O CYS A 39 -1.592 -2.474 -1.562 1.00 0.00 O ATOM 501 CB CYS A 39 -0.550 -1.466 -3.954 1.00 0.00 C ATOM 502 SG CYS A 39 -1.321 -3.114 -4.153 1.00 0.00 S ATOM 0 H CYS A 39 2.229 -0.824 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 39 0.070 -0.198 -2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.324 -0.705 -4.050 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.154 -1.309 -4.771 1.00 0.00 H new ATOM 506 N PRO A 40 0.427 -2.383 -0.478 1.00 0.00 N ATOM 507 CA PRO A 40 -0.011 -3.174 0.660 1.00 0.00 C ATOM 508 C PRO A 40 -0.912 -2.354 1.584 1.00 0.00 C ATOM 509 O PRO A 40 -0.652 -2.254 2.782 1.00 0.00 O ATOM 510 CB PRO A 40 1.270 -3.636 1.334 1.00 0.00 C ATOM 511 CG PRO A 40 2.364 -2.709 0.829 1.00 0.00 C ATOM 512 CD PRO A 40 1.820 -1.956 -0.373 1.00 0.00 C ATOM 0 HA PRO A 40 -0.622 -4.028 0.368 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.182 -3.582 2.419 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.491 -4.674 1.084 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.665 -2.012 1.611 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.250 -3.280 0.552 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.894 -0.878 -0.232 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.378 -2.198 -1.278 1.00 0.00 H new ATOM 517 N ARG A 41 -1.955 -1.787 0.994 1.00 0.00 N ATOM 518 CA ARG A 41 -2.895 -0.979 1.750 1.00 0.00 C ATOM 519 C ARG A 41 -4.052 -0.534 0.854 1.00 0.00 C ATOM 520 O ARG A 41 -4.192 0.652 0.557 1.00 0.00 O ATOM 521 CB ARG A 41 -2.211 0.256 2.339 1.00 0.00 C ATOM 522 CG ARG A 41 -3.186 1.068 3.194 1.00 0.00 C ATOM 523 CD ARG A 41 -2.577 1.396 4.558 1.00 0.00 C ATOM 524 NE ARG A 41 -3.392 2.426 5.241 1.00 0.00 N ATOM 525 CZ ARG A 41 -3.517 2.526 6.582 1.00 0.00 C ATOM 526 NH1 ARG A 41 -2.883 1.656 7.396 1.00 0.00 N ATOM 527 NH2 ARG A 41 -4.271 3.485 7.085 1.00 0.00 N ATOM 0 H ARG A 41 -2.169 -1.872 0.000 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.278 -1.592 2.566 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.359 -0.051 2.945 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.822 0.879 1.534 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.447 1.991 2.677 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.110 0.507 3.330 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.527 0.495 5.170 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.555 1.753 4.433 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.890 3.102 4.663 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.304 0.916 6.999 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -2.983 1.739 8.408 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.749 4.137 6.463 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.376 3.574 8.096 1.00 0.00 H new ATOM 537 N ASN A 42 -4.853 -1.508 0.447 1.00 0.00 N ATOM 538 CA ASN A 42 -5.994 -1.231 -0.410 1.00 0.00 C ATOM 539 C ASN A 42 -7.189 -2.067 0.054 1.00 0.00 C ATOM 540 O ASN A 42 -7.816 -2.757 -0.748 1.00 0.00 O ATOM 541 CB ASN A 42 -5.693 -1.601 -1.863 1.00 0.00 C ATOM 542 CG ASN A 42 -5.096 -3.006 -1.959 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.243 -3.300 -0.982 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -5.391 -3.774 -2.861 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.735 -2.490 0.695 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.213 -0.165 -0.348 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.609 -1.550 -2.452 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.999 -0.877 -2.290 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.054 -3.485 -3.581 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.975 -4.705 -2.895 1.00 0.00 H new ATOM 550 N PRO A 43 -7.474 -1.975 1.380 1.00 0.00 N ATOM 551 CA PRO A 43 -8.583 -2.714 1.960 1.00 0.00 C ATOM 552 C PRO A 43 -9.922 -2.073 1.592 1.00 0.00 C ATOM 553 O PRO A 43 -10.683 -1.668 2.470 1.00 0.00 O ATOM 554 CB PRO A 43 -8.316 -2.715 3.456 1.00 0.00 C ATOM 555 CG PRO A 43 -7.327 -1.587 3.704 1.00 0.00 C ATOM 556 CD PRO A 43 -6.752 -1.168 2.360 1.00 0.00 C ATOM 0 HA PRO A 43 -8.653 -3.734 1.581 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.237 -2.557 4.017 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.906 -3.672 3.779 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.822 -0.744 4.187 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.532 -1.916 4.373 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.899 -0.103 2.181 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.679 -1.354 2.313 1.00 0.00 H new ATOM 561 N HIS A 44 -10.169 -2.000 0.293 1.00 0.00 N ATOM 562 CA HIS A 44 -11.404 -1.414 -0.202 1.00 0.00 C ATOM 563 C HIS A 44 -12.217 -2.479 -0.942 1.00 0.00 C ATOM 564 O HIS A 44 -12.304 -3.621 -0.493 1.00 0.00 O ATOM 565 CB HIS A 44 -11.113 -0.185 -1.066 1.00 0.00 C ATOM 566 CG HIS A 44 -9.721 0.372 -0.893 1.00 0.00 C ATOM 567 ND1 HIS A 44 -8.857 0.910 -1.801 1.00 0.00 N flip ATOM 568 CD2 HIS A 44 -9.076 0.413 0.331 1.00 0.00 C flip ATOM 569 CE1 HIS A 44 -7.745 1.262 -1.166 1.00 0.00 C flip ATOM 570 NE2 HIS A 44 -7.880 0.954 0.157 1.00 0.00 N flip ATOM 0 H HIS A 44 -9.536 -2.337 -0.432 1.00 0.00 H new ATOM 0 HA HIS A 44 -12.006 -1.064 0.636 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.261 -0.447 -2.114 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.837 0.594 -0.827 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.480 0.063 1.269 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.877 1.717 -1.621 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.182 1.113 0.884 1.00 0.00 H new ATOM 577 N LYS A 45 -12.791 -2.068 -2.063 1.00 0.00 N ATOM 578 CA LYS A 45 -13.594 -2.971 -2.868 1.00 0.00 C ATOM 579 C LYS A 45 -13.287 -4.416 -2.465 1.00 0.00 C ATOM 580 O LYS A 45 -14.144 -5.107 -1.915 1.00 0.00 O ATOM 581 CB LYS A 45 -13.385 -2.691 -4.358 1.00 0.00 C ATOM 582 CG LYS A 45 -13.891 -1.296 -4.729 1.00 0.00 C ATOM 583 CD LYS A 45 -15.381 -1.328 -5.075 1.00 0.00 C ATOM 584 CE LYS A 45 -16.230 -0.889 -3.882 1.00 0.00 C ATOM 585 NZ LYS A 45 -17.655 -0.784 -4.270 1.00 0.00 N ATOM 0 H LYS A 45 -12.715 -1.120 -2.433 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.655 -2.806 -2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.326 -2.775 -4.603 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.909 -3.441 -4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.721 -0.611 -3.898 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.325 -0.914 -5.578 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.575 -0.673 -5.924 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.666 -2.336 -5.378 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -16.121 -1.605 -3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.876 0.073 -3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -18.217 -0.485 -3.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -17.757 -0.084 -5.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -17.993 -1.709 -4.603 1.00 0.00 H new ATOM 594 N GLY A 46 -12.062 -4.829 -2.753 1.00 0.00 N ATOM 595 CA GLY A 46 -11.631 -6.178 -2.428 1.00 0.00 C ATOM 596 C GLY A 46 -10.110 -6.247 -2.277 1.00 0.00 C ATOM 597 O GLY A 46 -9.549 -7.325 -2.092 1.00 0.00 O ATOM 0 H GLY A 46 -11.354 -4.253 -3.208 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.107 -6.502 -1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.954 -6.865 -3.210 1.00 0.00 H new ATOM 601 N PRO A 47 -9.469 -5.050 -2.364 1.00 0.00 N ATOM 602 CA PRO A 47 -8.024 -4.965 -2.240 1.00 0.00 C ATOM 603 C PRO A 47 -7.589 -5.131 -0.782 1.00 0.00 C ATOM 604 O PRO A 47 -8.403 -5.463 0.079 1.00 0.00 O ATOM 605 CB PRO A 47 -7.659 -3.606 -2.816 1.00 0.00 C ATOM 606 CG PRO A 47 -8.944 -2.794 -2.816 1.00 0.00 C ATOM 607 CD PRO A 47 -10.101 -3.752 -2.583 1.00 0.00 C ATOM 0 HA PRO A 47 -7.508 -5.762 -2.776 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.890 -3.121 -2.215 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.259 -3.704 -3.825 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.915 -2.034 -2.036 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.066 -2.272 -3.765 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.697 -3.451 -1.721 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.772 -3.778 -3.441 1.00 0.00 H new ATOM 612 N ALA A 48 -6.306 -4.892 -0.550 1.00 0.00 N ATOM 613 CA ALA A 48 -5.754 -5.012 0.788 1.00 0.00 C ATOM 614 C ALA A 48 -4.437 -5.789 0.725 1.00 0.00 C ATOM 615 O ALA A 48 -4.434 -7.018 0.782 1.00 0.00 O ATOM 616 CB ALA A 48 -6.779 -5.677 1.708 1.00 0.00 C ATOM 0 H ALA A 48 -5.634 -4.616 -1.266 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.537 -4.027 1.201 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.363 -5.766 2.712 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.684 -5.071 1.743 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.021 -6.669 1.326 1.00 0.00 H new ATOM 622 N THR A 49 -3.350 -5.040 0.606 1.00 0.00 N ATOM 623 CA THR A 49 -2.031 -5.644 0.533 1.00 0.00 C ATOM 624 C THR A 49 -1.159 -5.162 1.696 1.00 0.00 C ATOM 625 O THR A 49 -1.657 -4.938 2.798 1.00 0.00 O ATOM 626 CB THR A 49 -1.440 -5.325 -0.842 1.00 0.00 C ATOM 627 OG1 THR A 49 -2.159 -6.171 -1.734 1.00 0.00 O ATOM 628 CG2 THR A 49 0.012 -5.789 -0.976 1.00 0.00 C ATOM 0 H THR A 49 -3.356 -4.021 0.558 1.00 0.00 H new ATOM 0 HA THR A 49 -2.086 -6.728 0.636 1.00 0.00 H new ATOM 0 HB THR A 49 -1.496 -4.251 -1.021 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.840 -6.027 -2.649 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.384 -5.539 -1.970 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.624 -5.291 -0.224 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.064 -6.868 -0.830 1.00 0.00 H new TER 636 THR A 49