USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 323 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 33 LYS NZ :NH3+ -141:sc= 0.592 (180deg=-0.102) USER MOD Set 1.2: A 34 HIS : no HE2:sc= 0.369 K(o=0.96,f=-6.9!) USER MOD Set 2.1: A 21 ASN : amide:sc= 0.975 K(o=2.2,f=-0.54) USER MOD Set 2.2: A 23 TYR OH : rot -51:sc= 1.21 USER MOD Single : A 1 PHE N :NH3+ -122:sc= 0.947 (180deg=-0.00918) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HE2:sc= 1.21 K(o=1.2,f=-4.8!) USER MOD Single : A 18 SER OG : rot 51:sc= 0.987 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.00505 USER MOD Single : A 25 ASN : amide:sc= 1.72 K(o=1.7,f=-7.3!) USER MOD Single : A 28 MET CE :methyl -150:sc= -0.212 (180deg=-1.13) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0471 K(o=-0.047,f=-0.93) USER MOD Single : A 42 GLN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.576 K(o=-0.58,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.646 4.878 5.251 1.00 0.00 N ATOM 2 CA PHE A 1 -14.332 4.620 4.642 1.00 0.00 C ATOM 3 C PHE A 1 -13.968 5.751 3.703 1.00 0.00 C ATOM 4 O PHE A 1 -14.322 5.744 2.532 1.00 0.00 O ATOM 5 CB PHE A 1 -14.277 3.245 3.979 1.00 0.00 C ATOM 6 CG PHE A 1 -15.547 2.780 3.279 1.00 0.00 C ATOM 7 CD1 PHE A 1 -16.529 2.062 3.992 1.00 0.00 C ATOM 8 CD2 PHE A 1 -15.748 3.057 1.912 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.715 1.657 3.353 1.00 0.00 C ATOM 10 CE2 PHE A 1 -16.933 2.651 1.274 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.919 1.956 1.995 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.551 4.895 6.287 1.00 0.00 H new ATOM 0 H2 PHE A 1 -16.007 5.796 4.921 1.00 0.00 H new ATOM 0 H3 PHE A 1 -16.310 4.126 4.976 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.576 4.593 5.427 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.467 3.249 3.250 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -14.017 2.509 4.740 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -16.370 1.822 5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -14.989 3.583 1.352 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -18.469 1.116 3.906 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -17.086 2.873 0.228 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.833 1.652 1.506 1.00 0.00 H new ATOM 23 N GLN A 2 -13.260 6.728 4.266 1.00 0.00 N ATOM 24 CA GLN A 2 -12.217 7.514 3.637 1.00 0.00 C ATOM 25 C GLN A 2 -11.521 8.229 4.805 1.00 0.00 C ATOM 26 O GLN A 2 -12.127 8.373 5.870 1.00 0.00 O ATOM 27 CB GLN A 2 -12.806 8.531 2.645 1.00 0.00 C ATOM 28 CG GLN A 2 -11.806 8.854 1.527 1.00 0.00 C ATOM 29 CD GLN A 2 -12.246 10.052 0.684 1.00 0.00 C ATOM 30 OE1 GLN A 2 -13.401 10.181 0.301 1.00 0.00 O ATOM 31 NE2 GLN A 2 -11.335 10.971 0.386 1.00 0.00 N ATOM 0 H GLN A 2 -13.414 7.004 5.236 1.00 0.00 H new ATOM 0 HA GLN A 2 -11.531 6.897 3.057 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.724 8.132 2.212 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -13.074 9.446 3.173 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.829 9.059 1.964 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.690 7.982 0.883 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.374 10.859 0.708 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.597 11.789 -0.164 1.00 0.00 H new ATOM 40 N GLY A 3 -10.282 8.688 4.622 1.00 0.00 N ATOM 41 CA GLY A 3 -9.626 9.690 5.470 1.00 0.00 C ATOM 42 C GLY A 3 -9.160 9.186 6.840 1.00 0.00 C ATOM 43 O GLY A 3 -7.999 9.372 7.183 1.00 0.00 O ATOM 0 H GLY A 3 -9.688 8.365 3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.763 10.086 4.934 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.315 10.520 5.622 1.00 0.00 H new ATOM 47 N ASN A 4 -10.026 8.512 7.605 1.00 0.00 N ATOM 48 CA ASN A 4 -9.668 7.903 8.886 1.00 0.00 C ATOM 49 C ASN A 4 -8.625 6.795 8.675 1.00 0.00 C ATOM 50 O ASN A 4 -7.659 6.779 9.435 1.00 0.00 O ATOM 51 CB ASN A 4 -10.903 7.356 9.628 1.00 0.00 C ATOM 52 CG ASN A 4 -11.893 8.449 10.014 1.00 0.00 C ATOM 53 OD1 ASN A 4 -12.947 8.573 9.403 1.00 0.00 O ATOM 54 ND2 ASN A 4 -11.585 9.254 11.023 1.00 0.00 N ATOM 0 H ASN A 4 -11.003 8.374 7.348 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.235 8.682 9.513 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.406 6.624 8.996 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.578 6.832 10.527 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -12.231 9.992 11.302 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -10.702 9.135 11.520 1.00 0.00 H new ATOM 61 N PRO A 5 -8.744 5.904 7.668 1.00 0.00 N ATOM 62 CA PRO A 5 -7.591 5.160 7.180 1.00 0.00 C ATOM 63 C PRO A 5 -6.567 6.113 6.553 1.00 0.00 C ATOM 64 O PRO A 5 -5.411 6.151 6.968 1.00 0.00 O ATOM 65 CB PRO A 5 -8.150 4.161 6.164 1.00 0.00 C ATOM 66 CG PRO A 5 -9.493 4.714 5.724 1.00 0.00 C ATOM 67 CD PRO A 5 -9.954 5.499 6.950 1.00 0.00 C ATOM 0 HA PRO A 5 -7.062 4.640 7.979 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.476 4.052 5.314 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.263 3.173 6.611 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.399 5.353 4.846 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.193 3.919 5.466 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.539 6.370 6.655 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.594 4.886 7.584 1.00 0.00 H new ATOM 75 N CYS A 6 -6.969 6.810 5.487 1.00 0.00 N ATOM 76 CA CYS A 6 -6.050 7.393 4.525 1.00 0.00 C ATOM 77 C CYS A 6 -5.675 8.834 4.856 1.00 0.00 C ATOM 78 O CYS A 6 -6.087 9.765 4.163 1.00 0.00 O ATOM 79 CB CYS A 6 -6.614 7.205 3.112 1.00 0.00 C ATOM 80 SG CYS A 6 -6.872 5.469 2.639 1.00 0.00 S ATOM 0 H CYS A 6 -7.951 6.983 5.272 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.099 6.863 4.578 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.564 7.735 3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.934 7.668 2.397 1.00 0.00 H new ATOM 85 N GLU A 7 -4.830 8.982 5.877 1.00 0.00 N ATOM 86 CA GLU A 7 -4.001 10.156 6.100 1.00 0.00 C ATOM 87 C GLU A 7 -2.648 9.619 6.580 1.00 0.00 C ATOM 88 O GLU A 7 -2.623 8.739 7.441 1.00 0.00 O ATOM 89 CB GLU A 7 -4.648 11.124 7.110 1.00 0.00 C ATOM 90 CG GLU A 7 -4.393 12.600 6.756 1.00 0.00 C ATOM 91 CD GLU A 7 -2.910 12.930 6.554 1.00 0.00 C ATOM 92 OE1 GLU A 7 -2.419 12.676 5.428 1.00 0.00 O ATOM 93 OE2 GLU A 7 -2.275 13.396 7.523 1.00 0.00 O ATOM 0 H GLU A 7 -4.703 8.264 6.590 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.882 10.746 5.191 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.722 10.942 7.146 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.257 10.920 8.107 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.940 12.847 5.846 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.793 13.231 7.550 1.00 0.00 H new ATOM 100 N CYS A 8 -1.544 10.075 5.977 1.00 0.00 N ATOM 101 CA CYS A 8 -0.175 9.604 6.206 1.00 0.00 C ATOM 102 C CYS A 8 0.793 10.394 5.308 1.00 0.00 C ATOM 103 O CYS A 8 0.341 11.070 4.379 1.00 0.00 O ATOM 104 CB CYS A 8 -0.076 8.089 5.936 1.00 0.00 C ATOM 105 SG CYS A 8 0.332 7.142 7.427 1.00 0.00 S ATOM 0 H CYS A 8 -1.584 10.820 5.281 1.00 0.00 H new ATOM 0 HA CYS A 8 0.099 9.772 7.248 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.023 7.733 5.531 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.684 7.908 5.175 1.00 0.00 H new ATOM 110 N PRO A 9 2.122 10.321 5.526 1.00 0.00 N ATOM 111 CA PRO A 9 3.055 11.090 4.723 1.00 0.00 C ATOM 112 C PRO A 9 3.163 10.486 3.321 1.00 0.00 C ATOM 113 O PRO A 9 2.992 9.280 3.119 1.00 0.00 O ATOM 114 CB PRO A 9 4.386 11.018 5.476 1.00 0.00 C ATOM 115 CG PRO A 9 4.331 9.639 6.130 1.00 0.00 C ATOM 116 CD PRO A 9 2.850 9.476 6.468 1.00 0.00 C ATOM 0 HA PRO A 9 2.739 12.124 4.586 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.238 11.112 4.802 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.476 11.813 6.216 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.679 8.858 5.454 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.956 9.590 7.022 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.542 8.435 6.375 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.650 9.777 7.496 1.00 0.00 H new ATOM 124 N ARG A 10 3.575 11.310 2.354 1.00 0.00 N ATOM 125 CA ARG A 10 3.926 10.841 1.012 1.00 0.00 C ATOM 126 C ARG A 10 5.374 10.323 1.017 1.00 0.00 C ATOM 127 O ARG A 10 6.151 10.608 0.113 1.00 0.00 O ATOM 128 CB ARG A 10 3.695 11.985 0.004 1.00 0.00 C ATOM 129 CG ARG A 10 2.217 12.410 -0.054 1.00 0.00 C ATOM 130 CD ARG A 10 2.016 13.639 -0.951 1.00 0.00 C ATOM 131 NE ARG A 10 0.602 14.058 -0.990 1.00 0.00 N ATOM 132 CZ ARG A 10 -0.069 14.731 -0.040 1.00 0.00 C ATOM 133 NH1 ARG A 10 0.541 15.138 1.075 1.00 0.00 N ATOM 134 NH2 ARG A 10 -1.364 14.998 -0.207 1.00 0.00 N ATOM 0 H ARG A 10 3.674 12.317 2.479 1.00 0.00 H new ATOM 0 HA ARG A 10 3.292 10.008 0.707 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.308 12.842 0.281 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.020 11.667 -0.987 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.615 11.583 -0.429 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.862 12.632 0.952 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.630 14.462 -0.585 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.357 13.412 -1.961 1.00 0.00 H new ATOM 0 HE ARG A 10 0.077 13.810 -1.829 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.531 14.939 1.216 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.017 15.648 1.786 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.843 14.692 -1.054 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.876 15.509 0.512 1.00 0.00 H new ATOM 148 N ALA A 11 5.737 9.567 2.055 1.00 0.00 N ATOM 149 CA ALA A 11 6.914 8.757 2.175 1.00 0.00 C ATOM 150 C ALA A 11 6.855 7.609 1.181 1.00 0.00 C ATOM 151 O ALA A 11 5.898 6.839 1.224 1.00 0.00 O ATOM 152 CB ALA A 11 7.036 8.251 3.616 1.00 0.00 C ATOM 0 H ALA A 11 5.157 9.513 2.892 1.00 0.00 H new ATOM 0 HA ALA A 11 7.800 9.349 1.945 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.930 7.635 3.711 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.107 9.101 4.295 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.158 7.657 3.869 1.00 0.00 H new ATOM 158 N LEU A 12 7.866 7.485 0.323 1.00 0.00 N ATOM 159 CA LEU A 12 8.016 6.452 -0.696 1.00 0.00 C ATOM 160 C LEU A 12 8.563 5.138 -0.096 1.00 0.00 C ATOM 161 O LEU A 12 9.551 4.581 -0.578 1.00 0.00 O ATOM 162 CB LEU A 12 8.925 7.038 -1.795 1.00 0.00 C ATOM 163 CG LEU A 12 8.232 7.898 -2.868 1.00 0.00 C ATOM 164 CD1 LEU A 12 7.506 7.022 -3.902 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.268 8.964 -2.339 1.00 0.00 C ATOM 0 H LEU A 12 8.647 8.142 0.322 1.00 0.00 H new ATOM 0 HA LEU A 12 7.052 6.180 -1.125 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.694 7.644 -1.316 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.434 6.213 -2.294 1.00 0.00 H new ATOM 0 HG LEU A 12 9.053 8.443 -3.334 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.027 7.659 -4.646 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.226 6.368 -4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.750 6.418 -3.400 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.836 9.511 -3.177 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.472 8.484 -1.769 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.809 9.656 -1.694 1.00 0.00 H new ATOM 177 N HIS A 13 7.915 4.601 0.943 1.00 0.00 N ATOM 178 CA HIS A 13 8.127 3.209 1.342 1.00 0.00 C ATOM 179 C HIS A 13 7.460 2.312 0.293 1.00 0.00 C ATOM 180 O HIS A 13 6.333 1.869 0.465 1.00 0.00 O ATOM 181 CB HIS A 13 7.583 2.926 2.753 1.00 0.00 C ATOM 182 CG HIS A 13 8.536 3.213 3.880 1.00 0.00 C ATOM 183 ND1 HIS A 13 8.832 2.342 4.906 1.00 0.00 N ATOM 184 CD2 HIS A 13 9.247 4.364 4.085 1.00 0.00 C ATOM 185 CE1 HIS A 13 9.709 2.962 5.713 1.00 0.00 C ATOM 186 NE2 HIS A 13 9.990 4.195 5.256 1.00 0.00 N ATOM 0 H HIS A 13 7.243 5.108 1.519 1.00 0.00 H new ATOM 0 HA HIS A 13 9.196 3.001 1.388 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.681 3.519 2.902 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.288 1.878 2.807 1.00 0.00 H new ATOM 0 HD1 HIS A 13 8.456 1.402 5.030 1.00 0.00 H new ATOM 0 HD2 HIS A 13 9.236 5.242 3.457 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.131 2.529 6.608 1.00 0.00 H new ATOM 194 N ARG A 14 8.122 2.054 -0.830 1.00 0.00 N ATOM 195 CA ARG A 14 7.609 1.156 -1.864 1.00 0.00 C ATOM 196 C ARG A 14 7.539 -0.280 -1.336 1.00 0.00 C ATOM 197 O ARG A 14 8.525 -0.998 -1.388 1.00 0.00 O ATOM 198 CB ARG A 14 8.479 1.328 -3.111 1.00 0.00 C ATOM 199 CG ARG A 14 8.038 2.593 -3.881 1.00 0.00 C ATOM 200 CD ARG A 14 6.724 2.412 -4.666 1.00 0.00 C ATOM 201 NE ARG A 14 6.821 1.229 -5.523 1.00 0.00 N ATOM 202 CZ ARG A 14 6.182 0.954 -6.663 1.00 0.00 C ATOM 203 NH1 ARG A 14 5.039 1.558 -6.984 1.00 0.00 N ATOM 204 NH2 ARG A 14 6.716 0.051 -7.470 1.00 0.00 N ATOM 0 H ARG A 14 9.031 2.461 -1.051 1.00 0.00 H new ATOM 0 HA ARG A 14 6.584 1.404 -2.142 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.528 1.411 -2.826 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.391 0.451 -3.752 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.919 3.415 -3.175 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.829 2.880 -4.574 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.888 2.305 -3.975 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.526 3.296 -5.271 1.00 0.00 H new ATOM 0 HE ARG A 14 7.471 0.511 -5.203 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.632 2.248 -6.353 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.571 1.330 -7.861 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.589 -0.410 -7.213 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.255 -0.184 -8.349 1.00 0.00 H new ATOM 218 N VAL A 15 6.442 -0.647 -0.676 1.00 0.00 N ATOM 219 CA VAL A 15 6.170 -1.968 -0.115 1.00 0.00 C ATOM 220 C VAL A 15 5.311 -2.853 -1.000 1.00 0.00 C ATOM 221 O VAL A 15 4.426 -2.342 -1.671 1.00 0.00 O ATOM 222 CB VAL A 15 5.534 -1.822 1.259 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.477 -1.048 2.173 1.00 0.00 C ATOM 224 CG2 VAL A 15 4.157 -1.142 1.227 1.00 0.00 C ATOM 0 H VAL A 15 5.677 0.006 -0.509 1.00 0.00 H new ATOM 0 HA VAL A 15 7.133 -2.472 -0.038 1.00 0.00 H new ATOM 0 HB VAL A 15 5.369 -2.829 1.642 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.023 -0.942 3.158 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.420 -1.587 2.264 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.663 -0.060 1.751 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.763 -1.071 2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.255 -0.142 0.805 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.475 -1.730 0.613 1.00 0.00 H new ATOM 234 N CYS A 16 5.423 -4.175 -0.881 1.00 0.00 N ATOM 235 CA CYS A 16 4.472 -5.095 -1.476 1.00 0.00 C ATOM 236 C CYS A 16 3.303 -5.299 -0.523 1.00 0.00 C ATOM 237 O CYS A 16 3.518 -5.639 0.639 1.00 0.00 O ATOM 238 CB CYS A 16 5.154 -6.421 -1.784 1.00 0.00 C ATOM 239 SG CYS A 16 4.140 -7.561 -2.749 1.00 0.00 S ATOM 0 H CYS A 16 6.177 -4.632 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 16 4.096 -4.679 -2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.079 -6.225 -2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.431 -6.902 -0.846 1.00 0.00 H new ATOM 244 N GLY A 17 2.072 -5.115 -1.000 1.00 0.00 N ATOM 245 CA GLY A 17 0.934 -5.716 -0.335 1.00 0.00 C ATOM 246 C GLY A 17 0.649 -7.055 -0.998 1.00 0.00 C ATOM 247 O GLY A 17 1.058 -7.315 -2.130 1.00 0.00 O ATOM 0 H GLY A 17 1.847 -4.564 -1.829 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.143 -5.854 0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.064 -5.064 -0.406 1.00 0.00 H new ATOM 251 N SER A 18 -0.124 -7.862 -0.283 1.00 0.00 N ATOM 252 CA SER A 18 -0.378 -9.275 -0.491 1.00 0.00 C ATOM 253 C SER A 18 -0.408 -9.776 -1.924 1.00 0.00 C ATOM 254 O SER A 18 0.296 -10.719 -2.276 1.00 0.00 O ATOM 255 CB SER A 18 -1.623 -9.606 0.331 1.00 0.00 C ATOM 256 OG SER A 18 -2.780 -8.839 0.003 1.00 0.00 O ATOM 0 H SER A 18 -0.632 -7.510 0.528 1.00 0.00 H new ATOM 0 HA SER A 18 0.489 -9.837 -0.146 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.856 -10.663 0.201 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.394 -9.458 1.386 1.00 0.00 H new ATOM 0 HG SER A 18 -2.929 -8.870 -0.965 1.00 0.00 H new ATOM 262 N ASP A 19 -1.195 -9.118 -2.757 1.00 0.00 N ATOM 263 CA ASP A 19 -1.609 -9.557 -4.077 1.00 0.00 C ATOM 264 C ASP A 19 -0.521 -9.253 -5.125 1.00 0.00 C ATOM 265 O ASP A 19 -0.826 -8.972 -6.283 1.00 0.00 O ATOM 266 CB ASP A 19 -2.969 -8.878 -4.325 1.00 0.00 C ATOM 267 CG ASP A 19 -4.044 -9.410 -3.361 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.849 -9.244 -2.125 1.00 0.00 O ATOM 269 OD2 ASP A 19 -5.028 -9.986 -3.866 1.00 0.00 O ATOM 0 H ASP A 19 -1.586 -8.207 -2.514 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.733 -10.637 -4.155 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.868 -7.800 -4.201 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.282 -9.052 -5.354 1.00 0.00 H new ATOM 274 N GLY A 20 0.753 -9.202 -4.699 1.00 0.00 N ATOM 275 CA GLY A 20 1.882 -8.637 -5.449 1.00 0.00 C ATOM 276 C GLY A 20 1.785 -7.108 -5.610 1.00 0.00 C ATOM 277 O GLY A 20 2.649 -6.468 -6.214 1.00 0.00 O ATOM 0 H GLY A 20 1.032 -9.567 -3.789 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.812 -8.886 -4.939 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.926 -9.100 -6.435 1.00 0.00 H new ATOM 281 N ASN A 21 0.703 -6.533 -5.085 1.00 0.00 N ATOM 282 CA ASN A 21 0.180 -5.204 -5.273 1.00 0.00 C ATOM 283 C ASN A 21 1.067 -4.231 -4.494 1.00 0.00 C ATOM 284 O ASN A 21 0.861 -4.036 -3.299 1.00 0.00 O ATOM 285 CB ASN A 21 -1.290 -5.245 -4.799 1.00 0.00 C ATOM 286 CG ASN A 21 -2.195 -4.138 -5.328 1.00 0.00 C ATOM 287 OD1 ASN A 21 -2.427 -3.120 -4.686 1.00 0.00 O ATOM 288 ND2 ASN A 21 -2.821 -4.366 -6.474 1.00 0.00 N ATOM 0 H ASN A 21 0.111 -7.061 -4.444 1.00 0.00 H new ATOM 0 HA ASN A 21 0.189 -4.862 -6.308 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.717 -6.205 -5.088 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.301 -5.206 -3.710 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.501 -3.692 -6.827 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.623 -5.215 -7.003 1.00 0.00 H new ATOM 295 N THR A 22 2.127 -3.708 -5.119 1.00 0.00 N ATOM 296 CA THR A 22 3.036 -2.785 -4.453 1.00 0.00 C ATOM 297 C THR A 22 2.289 -1.470 -4.123 1.00 0.00 C ATOM 298 O THR A 22 1.485 -1.005 -4.931 1.00 0.00 O ATOM 299 CB THR A 22 4.325 -2.591 -5.275 1.00 0.00 C ATOM 300 OG1 THR A 22 4.925 -3.867 -5.493 1.00 0.00 O ATOM 301 CG2 THR A 22 5.358 -1.716 -4.547 1.00 0.00 C ATOM 0 H THR A 22 2.372 -3.912 -6.088 1.00 0.00 H new ATOM 0 HA THR A 22 3.366 -3.203 -3.502 1.00 0.00 H new ATOM 0 HB THR A 22 4.046 -2.099 -6.207 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.746 -3.757 -6.017 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.247 -1.610 -5.168 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.930 -0.732 -4.355 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.630 -2.185 -3.601 1.00 0.00 H new ATOM 309 N TYR A 23 2.588 -0.840 -2.978 1.00 0.00 N ATOM 310 CA TYR A 23 2.051 0.429 -2.507 1.00 0.00 C ATOM 311 C TYR A 23 3.207 1.364 -2.165 1.00 0.00 C ATOM 312 O TYR A 23 4.274 0.922 -1.741 1.00 0.00 O ATOM 313 CB TYR A 23 1.210 0.228 -1.235 1.00 0.00 C ATOM 314 CG TYR A 23 -0.145 -0.408 -1.454 1.00 0.00 C ATOM 315 CD1 TYR A 23 -0.244 -1.808 -1.505 1.00 0.00 C ATOM 316 CD2 TYR A 23 -1.297 0.388 -1.619 1.00 0.00 C ATOM 317 CE1 TYR A 23 -1.471 -2.416 -1.807 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.533 -0.215 -1.913 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.609 -1.618 -2.054 1.00 0.00 C ATOM 320 OH TYR A 23 -3.720 -2.185 -2.594 1.00 0.00 O ATOM 0 H TYR A 23 3.257 -1.236 -2.318 1.00 0.00 H new ATOM 0 HA TYR A 23 1.424 0.850 -3.294 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.776 -0.391 -0.538 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.066 1.197 -0.757 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.626 -2.417 -1.311 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.230 1.461 -1.520 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.545 -3.493 -1.851 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.419 0.391 -2.030 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.472 -2.693 -3.395 1.00 0.00 H new ATOM 330 N SER A 24 2.956 2.668 -2.283 1.00 0.00 N ATOM 331 CA SER A 24 3.885 3.745 -1.966 1.00 0.00 C ATOM 332 C SER A 24 4.258 3.855 -0.482 1.00 0.00 C ATOM 333 O SER A 24 5.266 4.493 -0.200 1.00 0.00 O ATOM 334 CB SER A 24 3.291 5.075 -2.442 1.00 0.00 C ATOM 335 OG SER A 24 2.755 4.938 -3.746 1.00 0.00 O ATOM 0 H SER A 24 2.057 3.015 -2.618 1.00 0.00 H new ATOM 0 HA SER A 24 4.812 3.507 -2.487 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.511 5.399 -1.753 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.061 5.847 -2.438 1.00 0.00 H new ATOM 0 HG SER A 24 2.378 5.795 -4.036 1.00 0.00 H new ATOM 341 N ASN A 25 3.484 3.274 0.449 1.00 0.00 N ATOM 342 CA ASN A 25 3.849 3.046 1.851 1.00 0.00 C ATOM 343 C ASN A 25 2.886 2.031 2.474 1.00 0.00 C ATOM 344 O ASN A 25 1.754 1.897 1.995 1.00 0.00 O ATOM 345 CB ASN A 25 4.010 4.350 2.660 1.00 0.00 C ATOM 346 CG ASN A 25 2.906 5.378 2.528 1.00 0.00 C ATOM 347 OD1 ASN A 25 1.786 5.130 2.951 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.240 6.561 2.031 1.00 0.00 N ATOM 0 H ASN A 25 2.546 2.937 0.232 1.00 0.00 H new ATOM 0 HA ASN A 25 4.847 2.610 1.883 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.104 4.086 3.713 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.948 4.819 2.364 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.549 7.310 1.990 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.188 6.722 1.690 1.00 0.00 H new ATOM 355 N PRO A 26 3.306 1.299 3.532 1.00 0.00 N ATOM 356 CA PRO A 26 2.459 0.292 4.164 1.00 0.00 C ATOM 357 C PRO A 26 1.290 0.957 4.894 1.00 0.00 C ATOM 358 O PRO A 26 0.263 0.314 5.115 1.00 0.00 O ATOM 359 CB PRO A 26 3.354 -0.493 5.119 1.00 0.00 C ATOM 360 CG PRO A 26 4.437 0.515 5.483 1.00 0.00 C ATOM 361 CD PRO A 26 4.598 1.346 4.211 1.00 0.00 C ATOM 0 HA PRO A 26 2.016 -0.379 3.428 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.806 -0.832 5.998 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.772 -1.380 4.643 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.141 1.133 6.331 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.368 0.020 5.759 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.877 2.373 4.449 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.387 0.940 3.577 1.00 0.00 H new ATOM 369 N CYS A 27 1.428 2.253 5.219 1.00 0.00 N ATOM 370 CA CYS A 27 0.329 3.068 5.688 1.00 0.00 C ATOM 371 C CYS A 27 -0.754 3.108 4.621 1.00 0.00 C ATOM 372 O CYS A 27 -1.858 2.688 4.906 1.00 0.00 O ATOM 373 CB CYS A 27 0.781 4.473 6.080 1.00 0.00 C ATOM 374 SG CYS A 27 -0.472 5.314 7.075 1.00 0.00 S ATOM 0 H CYS A 27 2.315 2.754 5.159 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.076 2.617 6.594 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.714 4.414 6.641 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.986 5.055 5.182 1.00 0.00 H new ATOM 379 N MET A 28 -0.472 3.562 3.398 1.00 0.00 N ATOM 380 CA MET A 28 -1.490 3.641 2.348 1.00 0.00 C ATOM 381 C MET A 28 -2.088 2.272 1.990 1.00 0.00 C ATOM 382 O MET A 28 -3.286 2.201 1.724 1.00 0.00 O ATOM 383 CB MET A 28 -0.942 4.341 1.099 1.00 0.00 C ATOM 384 CG MET A 28 -0.781 5.853 1.307 1.00 0.00 C ATOM 385 SD MET A 28 -2.261 6.837 0.971 1.00 0.00 S ATOM 386 CE MET A 28 -2.417 6.464 -0.793 1.00 0.00 C ATOM 0 H MET A 28 0.453 3.881 3.110 1.00 0.00 H new ATOM 0 HA MET A 28 -2.304 4.241 2.754 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.023 3.907 0.835 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.613 4.161 0.259 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.471 6.031 2.337 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.026 6.208 0.666 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.878 7.309 -1.304 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.429 6.280 -1.215 1.00 0.00 H new ATOM 0 HE3 MET A 28 -3.038 5.578 -0.924 1.00 0.00 H new ATOM 396 N LEU A 29 -1.307 1.184 2.042 1.00 0.00 N ATOM 397 CA LEU A 29 -1.842 -0.184 2.006 1.00 0.00 C ATOM 398 C LEU A 29 -2.869 -0.348 3.109 1.00 0.00 C ATOM 399 O LEU A 29 -4.044 -0.570 2.844 1.00 0.00 O ATOM 400 CB LEU A 29 -0.681 -1.178 2.129 1.00 0.00 C ATOM 401 CG LEU A 29 -0.806 -2.670 2.367 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.593 -3.301 2.307 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.458 -3.081 3.694 1.00 0.00 C ATOM 0 H LEU A 29 -0.290 1.227 2.110 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.346 -0.382 1.060 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.106 -1.074 1.209 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.056 -0.802 2.939 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.473 -3.028 1.583 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.515 -4.375 2.477 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.032 -3.120 1.326 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.226 -2.857 3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.496 -4.168 3.759 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.872 -2.688 4.525 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.470 -2.679 3.742 1.00 0.00 H new ATOM 415 N THR A 30 -2.444 -0.263 4.362 1.00 0.00 N ATOM 416 CA THR A 30 -3.367 -0.558 5.456 1.00 0.00 C ATOM 417 C THR A 30 -4.543 0.433 5.467 1.00 0.00 C ATOM 418 O THR A 30 -5.643 0.080 5.892 1.00 0.00 O ATOM 419 CB THR A 30 -2.613 -0.640 6.782 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.136 -1.683 7.581 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.650 0.669 7.549 1.00 0.00 C ATOM 0 H THR A 30 -1.499 -0.002 4.644 1.00 0.00 H new ATOM 0 HA THR A 30 -3.814 -1.540 5.299 1.00 0.00 H new ATOM 0 HB THR A 30 -1.570 -0.850 6.544 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.643 -1.726 8.427 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.100 0.559 8.484 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.192 1.455 6.949 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.685 0.935 7.766 1.00 0.00 H new ATOM 429 N CYS A 31 -4.328 1.658 4.971 1.00 0.00 N ATOM 430 CA CYS A 31 -5.337 2.669 4.828 1.00 0.00 C ATOM 431 C CYS A 31 -6.384 2.077 3.897 1.00 0.00 C ATOM 432 O CYS A 31 -7.478 1.772 4.348 1.00 0.00 O ATOM 433 CB CYS A 31 -4.757 4.028 4.363 1.00 0.00 C ATOM 434 SG CYS A 31 -4.995 4.662 2.670 1.00 0.00 S ATOM 0 H CYS A 31 -3.409 1.965 4.652 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.795 2.923 5.784 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.154 4.785 5.039 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.681 3.983 4.532 1.00 0.00 H new ATOM 439 N ALA A 32 -6.000 1.788 2.652 1.00 0.00 N ATOM 440 CA ALA A 32 -6.782 1.106 1.631 1.00 0.00 C ATOM 441 C ALA A 32 -7.528 -0.084 2.201 1.00 0.00 C ATOM 442 O ALA A 32 -8.716 -0.249 1.960 1.00 0.00 O ATOM 443 CB ALA A 32 -5.891 0.685 0.479 1.00 0.00 C ATOM 0 H ALA A 32 -5.073 2.043 2.313 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.528 1.807 1.257 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.489 0.176 -0.277 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.424 1.566 0.039 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.118 0.009 0.845 1.00 0.00 H new ATOM 449 N LYS A 33 -6.792 -0.961 2.875 1.00 0.00 N ATOM 450 CA LYS A 33 -7.272 -2.171 3.509 1.00 0.00 C ATOM 451 C LYS A 33 -8.499 -1.889 4.349 1.00 0.00 C ATOM 452 O LYS A 33 -9.581 -2.409 4.082 1.00 0.00 O ATOM 453 CB LYS A 33 -6.125 -2.779 4.305 1.00 0.00 C ATOM 454 CG LYS A 33 -6.463 -4.144 4.867 1.00 0.00 C ATOM 455 CD LYS A 33 -5.239 -4.659 5.603 1.00 0.00 C ATOM 456 CE LYS A 33 -5.673 -5.762 6.560 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.346 -5.244 7.772 1.00 0.00 N ATOM 0 H LYS A 33 -5.787 -0.834 2.997 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.592 -2.898 2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.247 -2.862 3.664 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.861 -2.109 5.123 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.316 -4.078 5.543 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.743 -4.828 4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.505 -5.041 4.894 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.760 -3.849 6.153 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.347 -6.443 6.040 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.800 -6.343 6.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.048 -5.800 8.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.087 -4.247 7.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.377 -5.321 7.657 1.00 0.00 H new ATOM 471 N HIS A 34 -8.305 -1.048 5.355 1.00 0.00 N ATOM 472 CA HIS A 34 -9.337 -0.647 6.283 1.00 0.00 C ATOM 473 C HIS A 34 -10.357 0.299 5.650 1.00 0.00 C ATOM 474 O HIS A 34 -11.440 0.486 6.202 1.00 0.00 O ATOM 475 CB HIS A 34 -8.630 -0.003 7.466 1.00 0.00 C ATOM 476 CG HIS A 34 -8.064 -1.057 8.398 1.00 0.00 C ATOM 477 ND1 HIS A 34 -8.637 -1.516 9.565 1.00 0.00 N ATOM 478 CD2 HIS A 34 -6.974 -1.849 8.143 1.00 0.00 C ATOM 479 CE1 HIS A 34 -7.906 -2.562 9.995 1.00 0.00 C ATOM 480 NE2 HIS A 34 -6.888 -2.812 9.154 1.00 0.00 N ATOM 0 H HIS A 34 -7.400 -0.618 5.548 1.00 0.00 H new ATOM 0 HA HIS A 34 -9.917 -1.514 6.599 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.827 0.641 7.108 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.329 0.632 8.010 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -9.465 -1.132 10.020 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.299 -1.747 7.306 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.110 -3.124 10.894 1.00 0.00 H new ATOM 488 N GLU A 35 -10.012 0.888 4.506 1.00 0.00 N ATOM 489 CA GLU A 35 -10.951 1.675 3.701 1.00 0.00 C ATOM 490 C GLU A 35 -11.915 0.715 2.975 1.00 0.00 C ATOM 491 O GLU A 35 -13.087 0.632 3.337 1.00 0.00 O ATOM 492 CB GLU A 35 -10.196 2.671 2.787 1.00 0.00 C ATOM 493 CG GLU A 35 -10.858 4.042 2.574 1.00 0.00 C ATOM 494 CD GLU A 35 -11.641 4.171 1.266 1.00 0.00 C ATOM 495 OE1 GLU A 35 -12.373 3.216 0.926 1.00 0.00 O ATOM 496 OE2 GLU A 35 -11.496 5.244 0.640 1.00 0.00 O ATOM 0 H GLU A 35 -9.074 0.834 4.109 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.571 2.311 4.332 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.203 2.833 3.206 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -10.059 2.203 1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.532 4.239 3.407 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.087 4.812 2.599 1.00 0.00 H new ATOM 503 N GLY A 36 -11.427 -0.076 2.015 1.00 0.00 N ATOM 504 CA GLY A 36 -12.247 -0.927 1.162 1.00 0.00 C ATOM 505 C GLY A 36 -11.516 -2.150 0.604 1.00 0.00 C ATOM 506 O GLY A 36 -11.949 -2.680 -0.417 1.00 0.00 O ATOM 0 H GLY A 36 -10.430 -0.141 1.809 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.114 -1.264 1.731 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.624 -0.332 0.330 1.00 0.00 H new ATOM 510 N ASN A 37 -10.432 -2.613 1.244 1.00 0.00 N ATOM 511 CA ASN A 37 -9.679 -3.799 0.826 1.00 0.00 C ATOM 512 C ASN A 37 -9.498 -4.734 2.034 1.00 0.00 C ATOM 513 O ASN A 37 -8.363 -5.029 2.374 1.00 0.00 O ATOM 514 CB ASN A 37 -8.324 -3.373 0.179 1.00 0.00 C ATOM 515 CG ASN A 37 -7.839 -4.286 -0.933 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.334 -5.386 -1.133 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.808 -3.848 -1.646 1.00 0.00 N ATOM 0 H ASN A 37 -10.051 -2.166 2.078 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.228 -4.351 0.063 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.428 -2.363 -0.217 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.562 -3.333 0.957 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.411 -4.433 -2.381 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.414 -2.926 -1.459 1.00 0.00 H new ATOM 524 N PRO A 38 -10.540 -5.215 2.743 1.00 0.00 N ATOM 525 CA PRO A 38 -10.345 -5.959 3.998 1.00 0.00 C ATOM 526 C PRO A 38 -9.486 -7.226 3.820 1.00 0.00 C ATOM 527 O PRO A 38 -8.863 -7.695 4.770 1.00 0.00 O ATOM 528 CB PRO A 38 -11.756 -6.275 4.506 1.00 0.00 C ATOM 529 CG PRO A 38 -12.625 -6.213 3.248 1.00 0.00 C ATOM 530 CD PRO A 38 -11.949 -5.139 2.398 1.00 0.00 C ATOM 0 HA PRO A 38 -9.783 -5.366 4.720 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.801 -7.258 4.974 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -12.083 -5.551 5.253 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.654 -7.173 2.733 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.655 -5.947 3.485 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.105 -5.322 1.335 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.355 -4.151 2.615 1.00 0.00 H new ATOM 538 N ASP A 39 -9.429 -7.708 2.580 1.00 0.00 N ATOM 539 CA ASP A 39 -8.647 -8.779 1.989 1.00 0.00 C ATOM 540 C ASP A 39 -7.134 -8.542 1.992 1.00 0.00 C ATOM 541 O ASP A 39 -6.358 -9.493 2.080 1.00 0.00 O ATOM 542 CB ASP A 39 -9.077 -8.801 0.518 1.00 0.00 C ATOM 543 CG ASP A 39 -10.546 -9.189 0.352 1.00 0.00 C ATOM 544 OD1 ASP A 39 -11.379 -8.272 0.548 1.00 0.00 O ATOM 545 OD2 ASP A 39 -10.817 -10.381 0.089 1.00 0.00 O ATOM 0 H ASP A 39 -10.023 -7.287 1.865 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.822 -9.690 2.561 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -8.911 -7.818 0.078 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.452 -9.506 -0.031 1.00 0.00 H new ATOM 550 N LEU A 40 -6.719 -7.281 1.838 1.00 0.00 N ATOM 551 CA LEU A 40 -5.328 -6.852 1.766 1.00 0.00 C ATOM 552 C LEU A 40 -4.689 -7.125 3.103 1.00 0.00 C ATOM 553 O LEU A 40 -5.363 -7.136 4.127 1.00 0.00 O ATOM 554 CB LEU A 40 -5.323 -5.356 1.362 1.00 0.00 C ATOM 555 CG LEU A 40 -4.110 -4.464 1.639 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.791 -4.965 1.088 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.276 -3.021 1.112 1.00 0.00 C ATOM 0 H LEU A 40 -7.374 -6.503 1.757 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.746 -7.393 1.020 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.509 -5.315 0.289 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.179 -4.891 1.852 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.074 -4.489 2.728 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.000 -4.259 1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.561 -5.938 1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.861 -5.059 0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.380 -2.444 1.342 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.426 -3.043 0.033 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.139 -2.557 1.589 1.00 0.00 H new ATOM 569 N VAL A 41 -3.375 -7.316 3.090 1.00 0.00 N ATOM 570 CA VAL A 41 -2.542 -7.386 4.262 1.00 0.00 C ATOM 571 C VAL A 41 -1.150 -6.866 3.920 1.00 0.00 C ATOM 572 O VAL A 41 -0.676 -7.003 2.783 1.00 0.00 O ATOM 573 CB VAL A 41 -2.480 -8.830 4.769 1.00 0.00 C ATOM 574 CG1 VAL A 41 -3.824 -9.339 5.261 1.00 0.00 C ATOM 575 CG2 VAL A 41 -1.959 -9.844 3.759 1.00 0.00 C ATOM 0 H VAL A 41 -2.850 -7.430 2.223 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.962 -6.766 5.054 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.766 -8.759 5.590 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.719 -10.367 5.608 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.172 -8.713 6.082 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.547 -9.303 4.446 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.952 -10.836 4.210 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.606 -9.849 2.881 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.946 -9.574 3.462 1.00 0.00 H new ATOM 585 N GLN A 42 -0.472 -6.310 4.931 1.00 0.00 N ATOM 586 CA GLN A 42 0.947 -6.034 4.847 1.00 0.00 C ATOM 587 C GLN A 42 1.665 -7.367 5.030 1.00 0.00 C ATOM 588 O GLN A 42 2.102 -7.711 6.129 1.00 0.00 O ATOM 589 CB GLN A 42 1.380 -4.953 5.850 1.00 0.00 C ATOM 590 CG GLN A 42 2.866 -4.587 5.652 1.00 0.00 C ATOM 591 CD GLN A 42 3.686 -4.721 6.930 1.00 0.00 C ATOM 592 OE1 GLN A 42 4.178 -3.742 7.474 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.842 -5.940 7.427 1.00 0.00 N ATOM 0 H GLN A 42 -0.897 -6.044 5.819 1.00 0.00 H new ATOM 0 HA GLN A 42 1.212 -5.612 3.878 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.762 -4.064 5.723 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.221 -5.310 6.868 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.294 -5.230 4.883 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.937 -3.563 5.287 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.422 -6.741 6.955 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.382 -6.077 8.281 1.00 0.00 H new ATOM 602 N VAL A 43 1.815 -8.078 3.913 1.00 0.00 N ATOM 603 CA VAL A 43 2.592 -9.300 3.791 1.00 0.00 C ATOM 604 C VAL A 43 4.018 -9.080 4.300 1.00 0.00 C ATOM 605 O VAL A 43 4.603 -9.994 4.878 1.00 0.00 O ATOM 606 CB VAL A 43 2.631 -9.802 2.332 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.426 -10.681 2.035 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.633 -8.660 1.301 1.00 0.00 C ATOM 0 H VAL A 43 1.378 -7.802 3.034 1.00 0.00 H new ATOM 0 HA VAL A 43 2.105 -10.061 4.401 1.00 0.00 H new ATOM 0 HB VAL A 43 3.563 -10.361 2.241 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.472 -11.025 1.002 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.430 -11.541 2.704 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.511 -10.108 2.186 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.661 -9.078 0.295 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.730 -8.061 1.420 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.509 -8.031 1.457 1.00 0.00 H new ATOM 618 N HIS A 44 4.558 -7.875 4.081 1.00 0.00 N ATOM 619 CA HIS A 44 5.881 -7.416 4.451 1.00 0.00 C ATOM 620 C HIS A 44 6.013 -5.967 3.968 1.00 0.00 C ATOM 621 O HIS A 44 5.157 -5.478 3.231 1.00 0.00 O ATOM 622 CB HIS A 44 6.947 -8.327 3.818 1.00 0.00 C ATOM 623 CG HIS A 44 6.656 -8.826 2.422 1.00 0.00 C ATOM 624 ND1 HIS A 44 6.202 -10.088 2.114 1.00 0.00 N ATOM 625 CD2 HIS A 44 6.779 -8.127 1.251 1.00 0.00 C ATOM 626 CE1 HIS A 44 6.048 -10.149 0.781 1.00 0.00 C ATOM 627 NE2 HIS A 44 6.389 -8.983 0.215 1.00 0.00 N ATOM 0 H HIS A 44 4.030 -7.146 3.602 1.00 0.00 H new ATOM 0 HA HIS A 44 6.029 -7.456 5.530 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.892 -7.785 3.798 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.089 -9.191 4.468 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.114 -7.106 1.146 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.698 -11.016 0.241 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.368 -8.762 -0.781 1.00 0.00 H new ATOM 635 N GLU A 45 7.079 -5.278 4.377 1.00 0.00 N ATOM 636 CA GLU A 45 7.558 -4.100 3.668 1.00 0.00 C ATOM 637 C GLU A 45 8.497 -4.586 2.541 1.00 0.00 C ATOM 638 O GLU A 45 8.798 -5.777 2.450 1.00 0.00 O ATOM 639 CB GLU A 45 8.298 -3.157 4.627 1.00 0.00 C ATOM 640 CG GLU A 45 7.384 -2.466 5.654 1.00 0.00 C ATOM 641 CD GLU A 45 7.910 -1.067 6.019 1.00 0.00 C ATOM 642 OE1 GLU A 45 7.848 -0.166 5.147 1.00 0.00 O ATOM 643 OE2 GLU A 45 8.381 -0.895 7.162 1.00 0.00 O ATOM 0 H GLU A 45 7.628 -5.521 5.202 1.00 0.00 H new ATOM 0 HA GLU A 45 6.722 -3.540 3.248 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.062 -3.723 5.159 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.814 -2.394 4.044 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.376 -2.383 5.249 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.317 -3.078 6.554 1.00 0.00 H new ATOM 650 N GLY A 46 9.020 -3.669 1.719 1.00 0.00 N ATOM 651 CA GLY A 46 9.797 -3.973 0.519 1.00 0.00 C ATOM 652 C GLY A 46 8.897 -4.437 -0.638 1.00 0.00 C ATOM 653 O GLY A 46 7.915 -5.138 -0.398 1.00 0.00 O ATOM 0 H GLY A 46 8.909 -2.668 1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.356 -3.088 0.213 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.528 -4.749 0.746 1.00 0.00 H new ATOM 657 N PRO A 47 9.164 -4.004 -1.884 1.00 0.00 N ATOM 658 CA PRO A 47 8.224 -4.114 -2.995 1.00 0.00 C ATOM 659 C PRO A 47 8.306 -5.469 -3.698 1.00 0.00 C ATOM 660 O PRO A 47 9.356 -6.110 -3.718 1.00 0.00 O ATOM 661 CB PRO A 47 8.624 -2.987 -3.943 1.00 0.00 C ATOM 662 CG PRO A 47 10.145 -2.931 -3.781 1.00 0.00 C ATOM 663 CD PRO A 47 10.334 -3.244 -2.295 1.00 0.00 C ATOM 0 HA PRO A 47 7.193 -4.036 -2.651 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.334 -3.202 -4.972 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.153 -2.043 -3.670 1.00 0.00 H new ATOM 0 HG2 PRO A 47 10.647 -3.661 -4.416 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.545 -1.951 -4.043 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.247 -3.817 -2.132 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.425 -2.327 -1.713 1.00 0.00 H new ATOM 671 N CYS A 48 7.186 -5.888 -4.300 1.00 0.00 N ATOM 672 CA CYS A 48 7.183 -7.010 -5.237 1.00 0.00 C ATOM 673 C CYS A 48 7.525 -6.536 -6.649 1.00 0.00 C ATOM 674 O CYS A 48 8.117 -7.280 -7.426 1.00 0.00 O ATOM 675 CB CYS A 48 5.820 -7.694 -5.237 1.00 0.00 C ATOM 676 SG CYS A 48 5.478 -8.694 -3.766 1.00 0.00 S ATOM 0 H CYS A 48 6.270 -5.464 -4.152 1.00 0.00 H new ATOM 0 HA CYS A 48 7.941 -7.724 -4.916 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.046 -6.932 -5.330 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.748 -8.331 -6.118 1.00 0.00 H new