USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 505 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 12 ASN : amide:sc= -0.244 K(o=-0.24,f=-2.6!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.168 K(o=-0.17,f=-1.5!) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0115 USER MOD Single : A 26 TYR OH : rot -176:sc= -1.05 USER MOD Single : A 30 THR OG1 : rot -40:sc= -0.449 USER MOD Single : A 31 SER OG : rot 180:sc= 0.176 USER MOD Single : A 33 LYS NZ :NH3+ 160:sc= -0.887 (180deg=-1.85!) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -3.78 K(o=-3.8,f=-4.9!) USER MOD Single : A 61 SER OG : rot 86:sc= 0.802 USER MOD Single : A 62 MET CE :methyl -156:sc= -0.0254 (180deg=-0.287) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.858 -3.796 -14.266 1.00 1.73 N ATOM 114 CA CYS A 10 -8.816 -4.734 -13.856 1.00 1.73 C ATOM 115 C CYS A 10 -9.394 -5.797 -12.927 1.00 1.76 C ATOM 116 O CYS A 10 -9.617 -5.553 -11.742 1.00 2.04 O ATOM 117 CB CYS A 10 -7.686 -4.000 -13.129 1.00 1.70 C ATOM 118 SG CYS A 10 -6.452 -3.443 -14.332 1.00 2.06 S ATOM 0 HA CYS A 10 -8.420 -5.209 -14.754 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.086 -3.147 -12.581 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.222 -4.660 -12.396 1.00 1.70 H new ATOM 123 N PHE A 11 -9.632 -6.982 -13.483 1.00 1.84 N ATOM 124 CA PHE A 11 -10.185 -8.083 -12.699 1.00 1.87 C ATOM 125 C PHE A 11 -9.073 -9.015 -12.231 1.00 1.89 C ATOM 126 O PHE A 11 -9.146 -9.599 -11.150 1.00 2.03 O ATOM 127 CB PHE A 11 -11.189 -8.881 -13.530 1.00 2.02 C ATOM 128 CG PHE A 11 -12.463 -8.085 -13.682 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.174 -7.679 -12.547 1.00 2.35 C ATOM 130 CD2 PHE A 11 -12.933 -7.753 -14.958 1.00 2.39 C ATOM 131 CE1 PHE A 11 -14.355 -6.941 -12.688 1.00 2.43 C ATOM 132 CE2 PHE A 11 -14.113 -7.014 -15.100 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.824 -6.608 -13.964 1.00 2.16 C ATOM 0 H PHE A 11 -9.453 -7.203 -14.462 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.690 -7.658 -11.832 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.769 -9.105 -14.510 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.399 -9.835 -13.047 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.811 -7.935 -11.562 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -12.385 -8.067 -15.834 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -14.904 -6.629 -11.812 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.475 -6.757 -16.085 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.735 -6.038 -14.072 1.00 2.16 H new ATOM 143 N ASN A 12 -8.042 -9.147 -13.060 1.00 1.97 N ATOM 144 CA ASN A 12 -6.914 -10.012 -12.724 1.00 2.02 C ATOM 145 C ASN A 12 -5.847 -9.226 -11.966 1.00 1.88 C ATOM 146 O ASN A 12 -4.813 -8.854 -12.521 1.00 1.90 O ATOM 147 CB ASN A 12 -6.299 -10.606 -13.995 1.00 2.19 C ATOM 148 CG ASN A 12 -5.472 -11.835 -13.635 1.00 2.61 C ATOM 149 OD1 ASN A 12 -4.699 -11.814 -12.677 1.00 3.12 O ATOM 150 ND2 ASN A 12 -5.590 -12.918 -14.353 1.00 3.11 N ATOM 0 H ASN A 12 -7.963 -8.672 -13.959 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.282 -10.820 -12.092 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.085 -10.878 -14.699 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.671 -9.864 -14.489 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -5.042 -13.746 -14.120 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -6.230 -12.936 -15.147 1.00 3.11 H new ATOM 157 N LEU A 13 -6.112 -8.979 -10.687 1.00 1.77 N ATOM 158 CA LEU A 13 -5.170 -8.236 -9.854 1.00 1.64 C ATOM 159 C LEU A 13 -3.856 -8.998 -9.730 1.00 1.72 C ATOM 160 O LEU A 13 -3.841 -10.222 -9.596 1.00 1.94 O ATOM 161 CB LEU A 13 -5.749 -8.016 -8.457 1.00 1.56 C ATOM 162 CG LEU A 13 -7.056 -7.231 -8.565 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.847 -7.380 -7.266 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.743 -5.752 -8.802 1.00 1.39 C ATOM 0 H LEU A 13 -6.961 -9.278 -10.208 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.990 -7.271 -10.328 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.927 -8.975 -7.971 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -5.036 -7.472 -7.838 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.645 -7.617 -9.397 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.779 -6.821 -7.342 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -8.069 -8.433 -7.094 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.258 -6.993 -6.435 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.674 -5.191 -8.879 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.155 -5.366 -7.969 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.176 -5.644 -9.727 1.00 1.39 H new ATOM 176 N ALA A 14 -2.751 -8.261 -9.773 1.00 1.59 N ATOM 177 CA ALA A 14 -1.433 -8.878 -9.661 1.00 1.66 C ATOM 178 C ALA A 14 -1.205 -9.381 -8.240 1.00 1.65 C ATOM 179 O ALA A 14 -1.580 -8.727 -7.267 1.00 1.57 O ATOM 180 CB ALA A 14 -0.337 -7.873 -10.018 1.00 1.59 C ATOM 0 H ALA A 14 -2.740 -7.247 -9.883 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.392 -9.716 -10.356 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.638 -8.351 -9.929 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.479 -7.528 -11.042 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.388 -7.023 -9.338 1.00 1.59 H new ATOM 186 N ASN A 15 -0.585 -10.553 -8.131 1.00 1.79 N ATOM 187 CA ASN A 15 -0.312 -11.135 -6.821 1.00 1.82 C ATOM 188 C ASN A 15 1.085 -10.751 -6.352 1.00 1.80 C ATOM 189 O ASN A 15 1.261 -10.180 -5.275 1.00 1.76 O ATOM 190 CB ASN A 15 -0.420 -12.661 -6.876 1.00 2.04 C ATOM 191 CG ASN A 15 -0.468 -13.219 -5.458 1.00 2.36 C ATOM 192 OD1 ASN A 15 0.567 -13.368 -4.808 1.00 2.95 O ATOM 193 ND2 ASN A 15 -1.619 -13.543 -4.935 1.00 2.78 N ATOM 0 H ASN A 15 -0.266 -11.112 -8.922 1.00 1.79 H new ATOM 0 HA ASN A 15 -1.051 -10.747 -6.120 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -1.316 -12.953 -7.424 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.432 -13.077 -7.413 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -1.661 -13.920 -3.988 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -2.477 -13.420 -5.473 1.00 2.78 H new ATOM 200 N ARG A 16 2.076 -11.067 -7.176 1.00 1.88 N ATOM 201 CA ARG A 16 3.460 -10.747 -6.844 1.00 1.89 C ATOM 202 C ARG A 16 3.639 -9.236 -6.753 1.00 1.70 C ATOM 203 O ARG A 16 2.745 -8.469 -7.112 1.00 1.66 O ATOM 204 CB ARG A 16 4.412 -11.299 -7.908 1.00 2.03 C ATOM 205 CG ARG A 16 4.467 -12.824 -7.803 1.00 2.27 C ATOM 206 CD ARG A 16 4.779 -13.419 -9.177 1.00 2.52 C ATOM 207 NE ARG A 16 4.165 -14.742 -9.318 1.00 3.05 N ATOM 208 CZ ARG A 16 4.635 -15.819 -8.673 1.00 3.51 C ATOM 209 NH1 ARG A 16 5.678 -15.737 -7.880 1.00 3.65 N ATOM 210 NH2 ARG A 16 4.046 -16.972 -8.838 1.00 4.27 N ATOM 0 H ARG A 16 1.950 -11.540 -8.071 1.00 1.88 H new ATOM 0 HA ARG A 16 3.693 -11.205 -5.883 1.00 1.89 H new ATOM 0 HB2 ARG A 16 4.074 -11.004 -8.901 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.408 -10.879 -7.773 1.00 2.03 H new ATOM 0 HG2 ARG A 16 5.230 -13.122 -7.084 1.00 2.27 H new ATOM 0 HG3 ARG A 16 3.515 -13.208 -7.436 1.00 2.27 H new ATOM 0 HD2 ARG A 16 4.410 -12.756 -9.959 1.00 2.52 H new ATOM 0 HD3 ARG A 16 5.858 -13.497 -9.309 1.00 2.52 H new ATOM 0 HE ARG A 16 3.353 -14.847 -9.927 1.00 3.05 H new ATOM 0 HH11 ARG A 16 6.147 -14.841 -7.745 1.00 3.65 H new ATOM 0 HH12 ARG A 16 6.019 -16.569 -7.399 1.00 3.65 H new ATOM 0 HH21 ARG A 16 3.236 -17.047 -9.453 1.00 4.27 H new ATOM 0 HH22 ARG A 16 4.396 -17.798 -8.352 1.00 4.27 H new ATOM 224 N LYS A 17 4.802 -8.813 -6.269 1.00 1.67 N ATOM 225 CA LYS A 17 5.080 -7.387 -6.137 1.00 1.53 C ATOM 226 C LYS A 17 5.903 -6.891 -7.322 1.00 1.51 C ATOM 227 O LYS A 17 6.828 -7.562 -7.781 1.00 1.61 O ATOM 228 CB LYS A 17 5.846 -7.100 -4.843 1.00 1.59 C ATOM 229 CG LYS A 17 7.077 -8.008 -4.754 1.00 1.98 C ATOM 230 CD LYS A 17 6.783 -9.182 -3.817 1.00 2.07 C ATOM 231 CE LYS A 17 7.823 -10.283 -4.032 1.00 2.71 C ATOM 232 NZ LYS A 17 8.920 -10.129 -3.035 1.00 3.18 N ATOM 0 H LYS A 17 5.558 -9.427 -5.965 1.00 1.67 H new ATOM 0 HA LYS A 17 4.124 -6.864 -6.112 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.152 -6.054 -4.815 1.00 1.59 H new ATOM 0 HB3 LYS A 17 5.198 -7.265 -3.982 1.00 1.59 H new ATOM 0 HG2 LYS A 17 7.341 -8.378 -5.745 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.933 -7.442 -4.387 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.803 -8.847 -2.780 1.00 2.07 H new ATOM 0 HD3 LYS A 17 5.783 -9.571 -4.007 1.00 2.07 H new ATOM 0 HE2 LYS A 17 7.358 -11.263 -3.929 1.00 2.71 H new ATOM 0 HE3 LYS A 17 8.225 -10.226 -5.043 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 9.628 -10.877 -3.180 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 9.369 -9.199 -3.154 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 8.529 -10.204 -2.074 1.00 3.18 H new ATOM 246 N ILE A 18 5.557 -5.703 -7.807 1.00 1.40 N ATOM 247 CA ILE A 18 6.265 -5.110 -8.939 1.00 1.41 C ATOM 248 C ILE A 18 7.439 -4.261 -8.433 1.00 1.34 C ATOM 249 O ILE A 18 7.303 -3.558 -7.431 1.00 1.25 O ATOM 250 CB ILE A 18 5.313 -4.223 -9.748 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.076 -5.032 -10.144 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.015 -3.722 -11.011 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.048 -4.110 -10.802 1.00 1.39 C ATOM 0 H ILE A 18 4.796 -5.134 -7.438 1.00 1.40 H new ATOM 0 HA ILE A 18 6.641 -5.911 -9.575 1.00 1.41 H new ATOM 0 HB ILE A 18 5.015 -3.369 -9.139 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.356 -5.830 -10.831 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.643 -5.507 -9.264 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.332 -3.092 -11.581 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.896 -3.143 -10.733 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.318 -4.573 -11.621 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.168 -4.688 -11.083 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.759 -3.328 -10.100 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.483 -3.656 -11.692 1.00 1.39 H new ATOM 265 N PRO A 19 8.608 -4.305 -9.101 1.00 1.42 N ATOM 266 CA PRO A 19 9.773 -3.514 -8.663 1.00 1.41 C ATOM 267 C PRO A 19 9.662 -2.040 -9.032 1.00 1.34 C ATOM 268 O PRO A 19 8.956 -1.664 -9.968 1.00 1.33 O ATOM 269 CB PRO A 19 10.927 -4.179 -9.396 1.00 1.55 C ATOM 270 CG PRO A 19 10.336 -4.889 -10.607 1.00 1.63 C ATOM 271 CD PRO A 19 8.850 -5.122 -10.316 1.00 1.56 C ATOM 0 HA PRO A 19 9.883 -3.507 -7.579 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.665 -3.439 -9.705 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.440 -4.888 -8.746 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.462 -4.286 -11.506 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.846 -5.836 -10.785 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.222 -4.802 -11.148 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.635 -6.176 -10.141 1.00 1.56 H new ATOM 279 N LEU A 20 10.365 -1.211 -8.269 1.00 1.32 N ATOM 280 CA LEU A 20 10.343 0.232 -8.497 1.00 1.31 C ATOM 281 C LEU A 20 11.286 0.626 -9.629 1.00 1.40 C ATOM 282 O LEU A 20 10.939 1.432 -10.491 1.00 1.43 O ATOM 283 CB LEU A 20 10.754 0.980 -7.225 1.00 1.31 C ATOM 284 CG LEU A 20 9.926 0.480 -6.035 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.405 1.169 -4.757 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.445 0.802 -6.266 1.00 1.19 C ATOM 0 H LEU A 20 10.954 -1.509 -7.492 1.00 1.32 H new ATOM 0 HA LEU A 20 9.324 0.504 -8.773 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.816 0.828 -7.030 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.605 2.051 -7.358 1.00 1.31 H new ATOM 0 HG LEU A 20 10.049 -0.598 -5.936 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.817 0.814 -3.910 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.457 0.937 -4.591 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.283 2.247 -4.857 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.859 0.446 -5.419 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.318 1.880 -6.367 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.103 0.310 -7.176 1.00 1.19 H new ATOM 298 N GLN A 21 12.486 0.056 -9.609 1.00 1.48 N ATOM 299 CA GLN A 21 13.484 0.360 -10.634 1.00 1.59 C ATOM 300 C GLN A 21 12.954 0.043 -12.030 1.00 1.61 C ATOM 301 O GLN A 21 13.341 0.675 -13.013 1.00 1.69 O ATOM 302 CB GLN A 21 14.763 -0.442 -10.392 1.00 1.68 C ATOM 303 CG GLN A 21 15.880 0.094 -11.290 1.00 1.78 C ATOM 304 CD GLN A 21 17.233 -0.220 -10.663 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.383 -0.180 -9.441 1.00 2.31 O ATOM 306 NE2 GLN A 21 18.239 -0.534 -11.433 1.00 2.28 N ATOM 0 H GLN A 21 12.792 -0.613 -8.902 1.00 1.48 H new ATOM 0 HA GLN A 21 13.703 1.426 -10.571 1.00 1.59 H new ATOM 0 HB2 GLN A 21 15.057 -0.370 -9.345 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.588 -1.497 -10.602 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.813 -0.357 -12.280 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.770 1.170 -11.422 1.00 1.78 H new ATOM 0 HE21 GLN A 21 18.116 -0.567 -12.445 1.00 2.28 H new ATOM 0 HE22 GLN A 21 19.148 -0.746 -11.023 1.00 2.28 H new ATOM 315 N ARG A 22 12.063 -0.937 -12.105 1.00 1.58 N ATOM 316 CA ARG A 22 11.484 -1.327 -13.386 1.00 1.64 C ATOM 317 C ARG A 22 10.172 -0.580 -13.653 1.00 1.57 C ATOM 318 O ARG A 22 9.655 -0.605 -14.769 1.00 1.65 O ATOM 319 CB ARG A 22 11.209 -2.830 -13.402 1.00 1.67 C ATOM 320 CG ARG A 22 11.309 -3.354 -14.837 1.00 1.81 C ATOM 321 CD ARG A 22 11.810 -4.800 -14.819 1.00 2.19 C ATOM 322 NE ARG A 22 10.993 -5.620 -13.921 1.00 2.69 N ATOM 323 CZ ARG A 22 11.374 -6.845 -13.531 1.00 3.31 C ATOM 324 NH1 ARG A 22 12.505 -7.369 -13.941 1.00 3.61 N ATOM 325 NH2 ARG A 22 10.605 -7.529 -12.729 1.00 4.07 N ATOM 0 H ARG A 22 11.728 -1.472 -11.304 1.00 1.58 H new ATOM 0 HA ARG A 22 12.202 -1.070 -14.165 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.925 -3.348 -12.764 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.217 -3.033 -12.998 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.335 -3.302 -15.323 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.989 -2.730 -15.417 1.00 1.81 H new ATOM 0 HD2 ARG A 22 11.778 -5.214 -15.827 1.00 2.19 H new ATOM 0 HD3 ARG A 22 12.851 -4.825 -14.497 1.00 2.19 H new ATOM 0 HE ARG A 22 10.106 -5.247 -13.582 1.00 2.69 H new ATOM 0 HH11 ARG A 22 13.113 -6.843 -14.568 1.00 3.61 H new ATOM 0 HH12 ARG A 22 12.776 -8.303 -13.632 1.00 3.61 H new ATOM 0 HH21 ARG A 22 9.724 -7.131 -12.405 1.00 4.07 H new ATOM 0 HH22 ARG A 22 10.885 -8.462 -12.426 1.00 4.07 H new ATOM 339 N LEU A 23 9.633 0.080 -12.624 1.00 1.46 N ATOM 340 CA LEU A 23 8.380 0.817 -12.780 1.00 1.41 C ATOM 341 C LEU A 23 8.586 2.060 -13.642 1.00 1.51 C ATOM 342 O LEU A 23 9.599 2.751 -13.533 1.00 1.58 O ATOM 343 CB LEU A 23 7.835 1.244 -11.411 1.00 1.30 C ATOM 344 CG LEU A 23 6.744 0.268 -10.958 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.366 0.558 -9.497 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.508 0.429 -11.853 1.00 1.22 C ATOM 0 H LEU A 23 10.038 0.118 -11.689 1.00 1.46 H new ATOM 0 HA LEU A 23 7.664 0.156 -13.268 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.642 1.266 -10.679 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.430 2.254 -11.470 1.00 1.30 H new ATOM 0 HG LEU A 23 7.117 -0.753 -11.037 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.590 -0.137 -9.177 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.245 0.438 -8.863 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.995 1.579 -9.413 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.732 -0.265 -11.530 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.135 1.450 -11.778 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.778 0.217 -12.888 1.00 1.22 H new ATOM 358 N GLU A 24 7.602 2.336 -14.492 1.00 1.55 N ATOM 359 CA GLU A 24 7.663 3.504 -15.367 1.00 1.66 C ATOM 360 C GLU A 24 6.597 4.519 -14.964 1.00 1.63 C ATOM 361 O GLU A 24 6.817 5.729 -15.018 1.00 1.71 O ATOM 362 CB GLU A 24 7.438 3.095 -16.824 1.00 1.79 C ATOM 363 CG GLU A 24 8.021 4.165 -17.751 1.00 2.10 C ATOM 364 CD GLU A 24 7.588 3.886 -19.186 1.00 2.48 C ATOM 365 OE1 GLU A 24 7.526 2.723 -19.550 1.00 3.03 O ATOM 366 OE2 GLU A 24 7.323 4.839 -19.899 1.00 2.89 O ATOM 0 H GLU A 24 6.758 1.772 -14.594 1.00 1.55 H new ATOM 0 HA GLU A 24 8.652 3.952 -15.268 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.911 2.133 -17.020 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.372 2.972 -17.018 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.680 5.153 -17.443 1.00 2.10 H new ATOM 0 HG3 GLU A 24 9.109 4.167 -17.682 1.00 2.10 H new ATOM 373 N SER A 25 5.439 4.007 -14.555 1.00 1.54 N ATOM 374 CA SER A 25 4.334 4.864 -14.138 1.00 1.52 C ATOM 375 C SER A 25 3.175 4.007 -13.640 1.00 1.41 C ATOM 376 O SER A 25 3.271 2.781 -13.593 1.00 1.40 O ATOM 377 CB SER A 25 3.852 5.728 -15.304 1.00 1.67 C ATOM 378 OG SER A 25 3.270 6.921 -14.795 1.00 2.07 O ATOM 0 H SER A 25 5.242 3.007 -14.504 1.00 1.54 H new ATOM 0 HA SER A 25 4.687 5.513 -13.336 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.687 5.969 -15.962 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.123 5.180 -15.901 1.00 1.67 H new ATOM 0 HG SER A 25 2.961 7.478 -15.540 1.00 2.07 H new ATOM 384 N TYR A 26 2.076 4.658 -13.270 1.00 1.39 N ATOM 385 CA TYR A 26 0.911 3.927 -12.782 1.00 1.30 C ATOM 386 C TYR A 26 -0.378 4.688 -13.101 1.00 1.36 C ATOM 387 O TYR A 26 -0.379 5.913 -13.231 1.00 1.44 O ATOM 388 CB TYR A 26 1.030 3.663 -11.264 1.00 1.15 C ATOM 389 CG TYR A 26 0.783 4.927 -10.458 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.574 6.063 -10.669 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.238 4.954 -9.499 1.00 1.74 C ATOM 392 CE1 TYR A 26 1.344 7.225 -9.923 1.00 1.62 C ATOM 393 CE2 TYR A 26 -0.468 6.116 -8.753 1.00 1.73 C ATOM 394 CZ TYR A 26 0.323 7.251 -8.965 1.00 1.19 C ATOM 395 OH TYR A 26 0.098 8.396 -8.229 1.00 1.28 O ATOM 0 H TYR A 26 1.967 5.672 -13.297 1.00 1.39 H new ATOM 0 HA TYR A 26 0.873 2.965 -13.293 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.313 2.897 -10.970 1.00 1.15 H new ATOM 0 HB3 TYR A 26 2.023 3.274 -11.038 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.362 6.043 -11.408 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -0.848 4.078 -9.335 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.954 8.101 -10.086 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -1.255 6.137 -8.014 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.603 8.226 -7.566 1.00 1.28 H new ATOM 405 N ARG A 27 -1.470 3.943 -13.227 1.00 1.34 N ATOM 406 CA ARG A 27 -2.763 4.548 -13.533 1.00 1.42 C ATOM 407 C ARG A 27 -3.849 3.979 -12.626 1.00 1.32 C ATOM 408 O ARG A 27 -4.111 2.776 -12.626 1.00 1.29 O ATOM 409 CB ARG A 27 -3.147 4.283 -14.990 1.00 1.57 C ATOM 410 CG ARG A 27 -2.328 5.190 -15.910 1.00 1.91 C ATOM 411 CD ARG A 27 -2.971 5.226 -17.297 1.00 2.15 C ATOM 412 NE ARG A 27 -1.948 5.337 -18.340 1.00 2.51 N ATOM 413 CZ ARG A 27 -1.353 6.503 -18.635 1.00 2.96 C ATOM 414 NH1 ARG A 27 -1.663 7.606 -17.998 1.00 3.26 N ATOM 415 NH2 ARG A 27 -0.449 6.539 -19.576 1.00 3.60 N ATOM 0 H ARG A 27 -1.488 2.928 -13.123 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.676 5.622 -13.368 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.967 3.237 -15.240 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -4.212 4.467 -15.135 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -2.278 6.197 -15.495 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -1.304 4.823 -15.982 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -3.560 4.322 -17.454 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -3.658 6.070 -17.363 1.00 2.15 H new ATOM 0 HE ARG A 27 -1.679 4.501 -18.859 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -2.369 7.589 -17.262 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -1.198 8.482 -18.238 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -0.202 5.686 -20.078 1.00 3.60 H new ATOM 0 HH22 ARG A 27 0.010 7.420 -19.809 1.00 3.60 H new ATOM 429 N ARG A 28 -4.480 4.858 -11.853 1.00 1.31 N ATOM 430 CA ARG A 28 -5.541 4.434 -10.945 1.00 1.25 C ATOM 431 C ARG A 28 -6.907 4.749 -11.543 1.00 1.35 C ATOM 432 O ARG A 28 -7.072 5.726 -12.273 1.00 1.48 O ATOM 433 CB ARG A 28 -5.409 5.143 -9.594 1.00 1.26 C ATOM 434 CG ARG A 28 -6.423 4.563 -8.602 1.00 1.25 C ATOM 435 CD ARG A 28 -7.655 5.468 -8.536 1.00 1.52 C ATOM 436 NE ARG A 28 -7.271 6.844 -8.210 1.00 1.69 N ATOM 437 CZ ARG A 28 -8.089 7.883 -8.434 1.00 2.01 C ATOM 438 NH1 ARG A 28 -9.279 7.713 -8.959 1.00 2.51 N ATOM 439 NH2 ARG A 28 -7.693 9.087 -8.123 1.00 2.49 N ATOM 0 H ARG A 28 -4.278 5.858 -11.836 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.448 3.358 -10.797 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.397 5.022 -9.207 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.577 6.213 -9.716 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -6.714 3.559 -8.910 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -5.971 4.475 -7.614 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -8.178 5.448 -9.492 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -8.349 5.091 -7.785 1.00 1.52 H new ATOM 0 HE ARG A 28 -6.353 7.017 -7.800 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -9.599 6.776 -9.205 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -9.885 8.518 -9.121 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -6.770 9.230 -7.714 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -8.307 9.885 -8.289 1.00 2.49 H new ATOM 453 N ILE A 29 -7.884 3.905 -11.226 1.00 1.33 N ATOM 454 CA ILE A 29 -9.236 4.092 -11.738 1.00 1.45 C ATOM 455 C ILE A 29 -10.243 4.097 -10.591 1.00 1.43 C ATOM 456 O ILE A 29 -10.089 3.374 -9.605 1.00 1.36 O ATOM 457 CB ILE A 29 -9.591 2.967 -12.713 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.512 2.865 -13.793 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.936 3.269 -13.370 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.642 1.525 -14.521 1.00 1.70 C ATOM 0 H ILE A 29 -7.766 3.092 -10.622 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.276 5.050 -12.257 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.652 2.024 -12.170 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.613 3.687 -14.502 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.523 2.952 -13.343 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.190 2.468 -14.065 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.707 3.342 -12.603 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.873 4.213 -13.912 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.873 1.453 -15.290 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.519 0.710 -13.808 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.626 1.457 -14.984 1.00 1.70 H new ATOM 472 N THR A 30 -11.278 4.920 -10.733 1.00 1.59 N ATOM 473 CA THR A 30 -12.312 5.015 -9.706 1.00 1.64 C ATOM 474 C THR A 30 -13.558 5.699 -10.265 1.00 1.87 C ATOM 475 O THR A 30 -14.280 6.389 -9.548 1.00 2.31 O ATOM 476 CB THR A 30 -11.805 5.814 -8.504 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.540 5.308 -8.102 1.00 2.30 O ATOM 478 CG2 THR A 30 -12.798 5.684 -7.348 1.00 2.22 C ATOM 0 H THR A 30 -11.423 5.526 -11.541 1.00 1.59 H new ATOM 0 HA THR A 30 -12.562 4.003 -9.389 1.00 1.64 H new ATOM 0 HB THR A 30 -11.707 6.864 -8.780 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.543 4.330 -8.166 1.00 2.30 H new ATOM 0 HG21 THR A 30 -12.436 6.253 -6.492 1.00 2.22 H new ATOM 0 HG22 THR A 30 -13.769 6.071 -7.657 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.897 4.635 -7.070 1.00 2.22 H new ATOM 486 N SER A 31 -13.801 5.499 -11.559 1.00 2.05 N ATOM 487 CA SER A 31 -14.959 6.099 -12.208 1.00 2.29 C ATOM 488 C SER A 31 -16.213 5.278 -11.928 1.00 2.24 C ATOM 489 O SER A 31 -16.193 4.342 -11.128 1.00 2.70 O ATOM 490 CB SER A 31 -14.743 6.181 -13.719 1.00 3.07 C ATOM 491 OG SER A 31 -15.581 7.195 -14.258 1.00 3.47 O ATOM 0 H SER A 31 -13.216 4.931 -12.172 1.00 2.05 H new ATOM 0 HA SER A 31 -15.087 7.104 -11.805 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.698 6.402 -13.937 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.969 5.221 -14.183 1.00 3.07 H new ATOM 0 HG SER A 31 -15.444 7.252 -15.227 1.00 3.47 H new ATOM 497 N GLY A 32 -17.303 5.639 -12.597 1.00 2.23 N ATOM 498 CA GLY A 32 -18.566 4.928 -12.417 1.00 2.54 C ATOM 499 C GLY A 32 -18.835 3.997 -13.592 1.00 2.44 C ATOM 500 O GLY A 32 -19.984 3.762 -13.968 1.00 2.68 O ATOM 0 H GLY A 32 -17.339 6.411 -13.262 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.536 4.353 -11.491 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.382 5.645 -12.321 1.00 2.54 H new ATOM 504 N LYS A 33 -17.761 3.465 -14.169 1.00 2.37 N ATOM 505 CA LYS A 33 -17.890 2.557 -15.305 1.00 2.49 C ATOM 506 C LYS A 33 -17.483 1.143 -14.905 1.00 2.30 C ATOM 507 O LYS A 33 -18.082 0.161 -15.343 1.00 2.48 O ATOM 508 CB LYS A 33 -17.006 3.020 -16.465 1.00 2.87 C ATOM 509 CG LYS A 33 -17.431 2.303 -17.749 1.00 3.62 C ATOM 510 CD LYS A 33 -16.586 2.806 -18.920 1.00 4.07 C ATOM 511 CE LYS A 33 -17.323 3.942 -19.634 1.00 4.74 C ATOM 512 NZ LYS A 33 -17.359 5.142 -18.752 1.00 5.35 N ATOM 0 H LYS A 33 -16.802 3.644 -13.873 1.00 2.37 H new ATOM 0 HA LYS A 33 -18.933 2.560 -15.621 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -17.092 4.099 -16.593 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -15.960 2.807 -16.246 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -17.308 1.226 -17.634 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -18.488 2.484 -17.946 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -15.619 3.156 -18.560 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -16.390 1.991 -19.617 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -16.822 4.182 -20.572 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -18.337 3.631 -19.885 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -17.540 5.990 -19.327 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -18.116 5.033 -18.048 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -16.446 5.242 -18.265 1.00 5.35 H new ATOM 526 N CYS A 34 -16.457 1.052 -14.065 1.00 2.10 N ATOM 527 CA CYS A 34 -15.974 -0.247 -13.608 1.00 1.97 C ATOM 528 C CYS A 34 -16.757 -0.703 -12.372 1.00 2.00 C ATOM 529 O CYS A 34 -17.305 0.123 -11.643 1.00 2.06 O ATOM 530 CB CYS A 34 -14.486 -0.177 -13.254 1.00 1.79 C ATOM 531 SG CYS A 34 -13.496 -0.242 -14.769 1.00 1.82 S ATOM 0 H CYS A 34 -15.948 1.853 -13.690 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.119 -0.961 -14.419 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.275 0.743 -12.709 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.219 -1.005 -12.597 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.233 -0.180 -14.465 1.00 1.82 H new ATOM 536 N PRO A 35 -16.824 -2.022 -12.118 1.00 2.03 N ATOM 537 CA PRO A 35 -17.555 -2.554 -10.954 1.00 2.12 C ATOM 538 C PRO A 35 -16.739 -2.479 -9.665 1.00 1.98 C ATOM 539 O PRO A 35 -17.290 -2.385 -8.568 1.00 2.08 O ATOM 540 CB PRO A 35 -17.798 -4.003 -11.356 1.00 2.27 C ATOM 541 CG PRO A 35 -16.730 -4.368 -12.380 1.00 2.22 C ATOM 542 CD PRO A 35 -16.184 -3.060 -12.961 1.00 2.06 C ATOM 0 HA PRO A 35 -18.462 -1.990 -10.736 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.739 -4.659 -10.487 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.795 -4.123 -11.780 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.931 -4.943 -11.912 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.152 -4.991 -13.168 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.097 -3.015 -12.899 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.449 -2.945 -14.012 1.00 2.06 H new ATOM 550 N GLN A 36 -15.419 -2.524 -9.813 1.00 1.80 N ATOM 551 CA GLN A 36 -14.529 -2.462 -8.657 1.00 1.69 C ATOM 552 C GLN A 36 -13.292 -1.630 -8.983 1.00 1.54 C ATOM 553 O GLN A 36 -12.582 -1.900 -9.951 1.00 1.55 O ATOM 554 CB GLN A 36 -14.088 -3.868 -8.244 1.00 1.77 C ATOM 555 CG GLN A 36 -13.503 -4.598 -9.454 1.00 1.97 C ATOM 556 CD GLN A 36 -13.271 -6.063 -9.101 1.00 2.66 C ATOM 557 OE1 GLN A 36 -12.224 -6.421 -8.562 1.00 3.13 O ATOM 558 NE2 GLN A 36 -14.197 -6.941 -9.375 1.00 3.28 N ATOM 0 H GLN A 36 -14.944 -2.602 -10.712 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.075 -1.998 -7.836 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.345 -3.808 -7.449 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -14.937 -4.424 -7.846 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.183 -4.521 -10.302 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -12.564 -4.132 -9.754 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -15.065 -6.645 -9.822 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -14.053 -7.924 -9.142 1.00 3.28 H new ATOM 567 N LYS A 37 -13.044 -0.613 -8.162 1.00 1.47 N ATOM 568 CA LYS A 37 -11.890 0.258 -8.368 1.00 1.36 C ATOM 569 C LYS A 37 -10.594 -0.544 -8.290 1.00 1.24 C ATOM 570 O LYS A 37 -10.567 -1.657 -7.767 1.00 1.26 O ATOM 571 CB LYS A 37 -11.857 1.368 -7.313 1.00 1.41 C ATOM 572 CG LYS A 37 -11.861 0.749 -5.912 1.00 2.00 C ATOM 573 CD LYS A 37 -12.677 1.630 -4.963 1.00 2.27 C ATOM 574 CE LYS A 37 -12.278 1.330 -3.517 1.00 2.94 C ATOM 575 NZ LYS A 37 -13.456 1.528 -2.626 1.00 3.31 N ATOM 0 H LYS A 37 -13.620 -0.373 -7.355 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.981 0.705 -9.358 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -10.967 1.984 -7.447 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -12.719 2.024 -7.434 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -12.285 -0.254 -5.948 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -10.840 0.650 -5.544 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -12.504 2.682 -5.188 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -13.742 1.445 -5.103 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -11.914 0.306 -3.434 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -11.462 1.985 -3.210 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -13.186 1.324 -1.643 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -13.784 2.512 -2.698 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -14.221 0.886 -2.915 1.00 3.31 H new ATOM 589 N ALA A 38 -9.519 0.036 -8.817 1.00 1.19 N ATOM 590 CA ALA A 38 -8.223 -0.633 -8.804 1.00 1.12 C ATOM 591 C ALA A 38 -7.147 0.275 -9.390 1.00 1.08 C ATOM 592 O ALA A 38 -7.412 1.418 -9.762 1.00 1.13 O ATOM 593 CB ALA A 38 -8.278 -1.926 -9.618 1.00 1.22 C ATOM 0 H ALA A 38 -9.519 0.958 -9.254 1.00 1.19 H new ATOM 0 HA ALA A 38 -7.978 -0.866 -7.768 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.302 -2.411 -9.597 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.025 -2.594 -9.189 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.546 -1.696 -10.649 1.00 1.22 H new ATOM 599 N VAL A 39 -5.927 -0.250 -9.468 1.00 1.06 N ATOM 600 CA VAL A 39 -4.810 0.516 -10.013 1.00 1.05 C ATOM 601 C VAL A 39 -4.074 -0.306 -11.068 1.00 1.10 C ATOM 602 O VAL A 39 -4.151 -1.533 -11.091 1.00 1.14 O ATOM 603 CB VAL A 39 -3.829 0.904 -8.896 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.677 1.740 -9.470 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.565 1.729 -7.838 1.00 0.98 C ATOM 0 H VAL A 39 -5.688 -1.194 -9.164 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.207 1.422 -10.470 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.426 -0.004 -8.448 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -1.988 2.009 -8.669 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.147 1.159 -10.225 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.077 2.647 -9.925 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -3.871 2.005 -7.044 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -4.970 2.631 -8.297 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.380 1.139 -7.418 1.00 0.98 H new ATOM 615 N ILE A 40 -3.349 0.396 -11.931 1.00 1.16 N ATOM 616 CA ILE A 40 -2.580 -0.261 -12.984 1.00 1.25 C ATOM 617 C ILE A 40 -1.139 0.226 -12.941 1.00 1.21 C ATOM 618 O ILE A 40 -0.878 1.426 -12.886 1.00 1.20 O ATOM 619 CB ILE A 40 -3.170 0.043 -14.361 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.670 -0.265 -14.357 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.477 -0.826 -15.412 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.288 0.178 -15.684 1.00 1.73 C ATOM 0 H ILE A 40 -3.277 1.413 -11.924 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.618 -1.337 -12.816 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.017 1.096 -14.596 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.832 -1.332 -14.207 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.155 0.250 -13.528 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -2.896 -0.611 -16.395 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.409 -0.608 -15.417 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.632 -1.878 -15.174 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.356 -0.042 -15.680 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.139 1.250 -15.815 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.811 -0.358 -16.505 1.00 1.73 H new ATOM 634 N PHE A 41 -0.203 -0.713 -12.955 1.00 1.24 N ATOM 635 CA PHE A 41 1.211 -0.352 -12.905 1.00 1.23 C ATOM 636 C PHE A 41 1.885 -0.614 -14.244 1.00 1.38 C ATOM 637 O PHE A 41 1.525 -1.541 -14.970 1.00 1.49 O ATOM 638 CB PHE A 41 1.933 -1.161 -11.827 1.00 1.17 C ATOM 639 CG PHE A 41 1.556 -0.640 -10.464 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.824 0.690 -10.124 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.942 -1.489 -9.536 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.479 1.172 -8.856 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.595 -1.009 -8.269 1.00 0.87 C ATOM 644 CZ PHE A 41 0.863 0.322 -7.929 1.00 0.85 C ATOM 0 H PHE A 41 -0.390 -1.715 -13.000 1.00 1.24 H new ATOM 0 HA PHE A 41 1.271 0.711 -12.671 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.667 -2.215 -11.910 1.00 1.17 H new ATOM 0 HB3 PHE A 41 3.012 -1.092 -11.968 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.297 1.345 -10.840 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.736 -2.516 -9.799 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.688 2.198 -8.593 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.121 -1.665 -7.554 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.595 0.694 -6.951 1.00 0.85 H new ATOM 654 N LYS A 42 2.881 0.209 -14.553 1.00 1.40 N ATOM 655 CA LYS A 42 3.623 0.060 -15.798 1.00 1.55 C ATOM 656 C LYS A 42 5.103 -0.120 -15.496 1.00 1.55 C ATOM 657 O LYS A 42 5.664 0.545 -14.626 1.00 1.50 O ATOM 658 CB LYS A 42 3.432 1.283 -16.697 1.00 1.64 C ATOM 659 CG LYS A 42 4.125 1.052 -18.044 1.00 2.00 C ATOM 660 CD LYS A 42 4.077 2.340 -18.870 1.00 2.06 C ATOM 661 CE LYS A 42 2.774 2.385 -19.670 1.00 2.75 C ATOM 662 NZ LYS A 42 2.607 3.739 -20.269 1.00 2.95 N ATOM 0 H LYS A 42 3.191 0.981 -13.963 1.00 1.40 H new ATOM 0 HA LYS A 42 3.243 -0.818 -16.320 1.00 1.55 H new ATOM 0 HB2 LYS A 42 2.369 1.469 -16.852 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.844 2.169 -16.213 1.00 1.64 H new ATOM 0 HG2 LYS A 42 5.159 0.747 -17.885 1.00 2.00 H new ATOM 0 HG3 LYS A 42 3.634 0.243 -18.584 1.00 2.00 H new ATOM 0 HD2 LYS A 42 4.144 3.208 -18.214 1.00 2.06 H new ATOM 0 HD3 LYS A 42 4.932 2.384 -19.545 1.00 2.06 H new ATOM 0 HE2 LYS A 42 2.790 1.628 -20.454 1.00 2.75 H new ATOM 0 HE3 LYS A 42 1.928 2.155 -19.022 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 1.721 3.771 -20.813 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 2.574 4.452 -19.512 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 3.409 3.941 -20.900 1.00 2.95 H new ATOM 676 N THR A 43 5.723 -1.031 -16.227 1.00 1.64 N ATOM 677 CA THR A 43 7.143 -1.308 -16.039 1.00 1.67 C ATOM 678 C THR A 43 7.953 -0.673 -17.170 1.00 1.80 C ATOM 679 O THR A 43 7.440 0.155 -17.924 1.00 1.84 O ATOM 680 CB THR A 43 7.392 -2.821 -16.019 1.00 1.74 C ATOM 681 OG1 THR A 43 7.153 -3.357 -17.313 1.00 1.89 O ATOM 682 CG2 THR A 43 6.453 -3.483 -15.008 1.00 1.67 C ATOM 0 H THR A 43 5.272 -1.589 -16.952 1.00 1.64 H new ATOM 0 HA THR A 43 7.456 -0.883 -15.086 1.00 1.67 H new ATOM 0 HB THR A 43 8.425 -3.015 -15.731 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.314 -4.324 -17.301 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.632 -4.558 -14.995 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.639 -3.073 -14.016 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.418 -3.290 -15.292 1.00 1.67 H new ATOM 690 N LYS A 44 9.221 -1.064 -17.284 1.00 1.88 N ATOM 691 CA LYS A 44 10.082 -0.520 -18.331 1.00 2.01 C ATOM 692 C LYS A 44 10.141 -1.468 -19.528 1.00 2.17 C ATOM 693 O LYS A 44 11.138 -1.512 -20.251 1.00 2.32 O ATOM 694 CB LYS A 44 11.500 -0.305 -17.798 1.00 2.03 C ATOM 695 CG LYS A 44 11.580 1.048 -17.089 1.00 2.23 C ATOM 696 CD LYS A 44 12.999 1.608 -17.213 1.00 2.47 C ATOM 697 CE LYS A 44 13.175 2.255 -18.587 1.00 2.77 C ATOM 698 NZ LYS A 44 14.575 2.053 -19.055 1.00 3.19 N ATOM 0 H LYS A 44 9.670 -1.746 -16.673 1.00 1.88 H new ATOM 0 HA LYS A 44 9.661 0.435 -18.647 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.765 -1.105 -17.107 1.00 2.03 H new ATOM 0 HB3 LYS A 44 12.217 -0.341 -18.618 1.00 2.03 H new ATOM 0 HG2 LYS A 44 10.864 1.743 -17.528 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.313 0.936 -16.038 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.181 2.342 -16.428 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.729 0.810 -17.079 1.00 2.47 H new ATOM 0 HE2 LYS A 44 12.475 1.817 -19.299 1.00 2.77 H new ATOM 0 HE3 LYS A 44 12.949 3.320 -18.531 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 14.695 2.493 -19.990 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 15.233 2.490 -18.379 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 14.775 1.035 -19.123 1.00 3.19 H new ATOM 712 N LEU A 45 9.065 -2.224 -19.734 1.00 2.17 N ATOM 713 CA LEU A 45 9.009 -3.165 -20.849 1.00 2.34 C ATOM 714 C LEU A 45 7.805 -2.877 -21.752 1.00 2.39 C ATOM 715 O LEU A 45 7.375 -3.738 -22.519 1.00 2.52 O ATOM 716 CB LEU A 45 8.901 -4.595 -20.318 1.00 2.37 C ATOM 717 CG LEU A 45 10.295 -5.221 -20.230 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.361 -6.155 -19.021 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.577 -6.019 -21.505 1.00 2.68 C ATOM 0 H LEU A 45 8.229 -2.204 -19.150 1.00 2.17 H new ATOM 0 HA LEU A 45 9.923 -3.050 -21.432 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.430 -4.593 -19.335 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.266 -5.190 -20.975 1.00 2.37 H new ATOM 0 HG LEU A 45 11.040 -4.433 -20.121 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.354 -6.600 -18.959 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.160 -5.588 -18.112 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.616 -6.943 -19.129 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.570 -6.465 -21.443 1.00 2.68 H new ATOM 0 HD22 LEU A 45 9.831 -6.807 -21.614 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.531 -5.354 -22.368 1.00 2.68 H new ATOM 731 N ALA A 46 7.264 -1.660 -21.658 1.00 2.31 N ATOM 732 CA ALA A 46 6.111 -1.283 -22.475 1.00 2.37 C ATOM 733 C ALA A 46 4.925 -2.202 -22.190 1.00 2.36 C ATOM 734 O ALA A 46 4.164 -2.557 -23.089 1.00 2.48 O ATOM 735 CB ALA A 46 6.463 -1.364 -23.963 1.00 2.57 C ATOM 0 H ALA A 46 7.601 -0.928 -21.033 1.00 2.31 H new ATOM 0 HA ALA A 46 5.840 -0.258 -22.221 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.595 -1.081 -24.558 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.288 -0.686 -24.179 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.757 -2.384 -24.212 1.00 2.57 H new ATOM 741 N LYS A 47 4.778 -2.583 -20.923 1.00 2.22 N ATOM 742 CA LYS A 47 3.681 -3.463 -20.527 1.00 2.20 C ATOM 743 C LYS A 47 2.951 -2.897 -19.313 1.00 2.02 C ATOM 744 O LYS A 47 3.531 -2.178 -18.500 1.00 1.89 O ATOM 745 CB LYS A 47 4.210 -4.857 -20.185 1.00 2.26 C ATOM 746 CG LYS A 47 3.035 -5.822 -20.013 1.00 2.67 C ATOM 747 CD LYS A 47 3.472 -7.235 -20.402 1.00 2.87 C ATOM 748 CE LYS A 47 2.475 -8.250 -19.842 1.00 3.20 C ATOM 749 NZ LYS A 47 2.581 -9.525 -20.608 1.00 3.49 N ATOM 0 H LYS A 47 5.396 -2.301 -20.162 1.00 2.22 H new ATOM 0 HA LYS A 47 2.988 -3.533 -21.366 1.00 2.20 H new ATOM 0 HB2 LYS A 47 4.872 -5.210 -20.976 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.800 -4.819 -19.269 1.00 2.26 H new ATOM 0 HG2 LYS A 47 2.689 -5.809 -18.980 1.00 2.67 H new ATOM 0 HG3 LYS A 47 2.197 -5.505 -20.634 1.00 2.67 H new ATOM 0 HD2 LYS A 47 3.527 -7.324 -21.487 1.00 2.87 H new ATOM 0 HD3 LYS A 47 4.470 -7.438 -20.014 1.00 2.87 H new ATOM 0 HE2 LYS A 47 2.677 -8.430 -18.786 1.00 3.20 H new ATOM 0 HE3 LYS A 47 1.461 -7.856 -19.910 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 1.903 -10.216 -20.228 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 2.368 -9.347 -21.610 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 3.546 -9.903 -20.521 1.00 3.49 H new ATOM 763 N ASP A 48 1.669 -3.235 -19.201 1.00 2.03 N ATOM 764 CA ASP A 48 0.857 -2.760 -18.083 1.00 1.88 C ATOM 765 C ASP A 48 0.349 -3.940 -17.261 1.00 1.86 C ATOM 766 O ASP A 48 0.081 -5.017 -17.794 1.00 2.00 O ATOM 767 CB ASP A 48 -0.340 -1.951 -18.588 1.00 1.92 C ATOM 768 CG ASP A 48 0.144 -0.861 -19.540 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.719 -1.205 -20.558 1.00 2.28 O ATOM 770 OD2 ASP A 48 -0.071 0.301 -19.236 1.00 2.27 O ATOM 0 H ASP A 48 1.173 -3.831 -19.864 1.00 2.03 H new ATOM 0 HA ASP A 48 1.484 -2.121 -17.460 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -1.046 -2.607 -19.098 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.871 -1.504 -17.747 1.00 1.92 H new ATOM 775 N ILE A 49 0.218 -3.726 -15.954 1.00 1.70 N ATOM 776 CA ILE A 49 -0.257 -4.780 -15.063 1.00 1.69 C ATOM 777 C ILE A 49 -1.301 -4.229 -14.095 1.00 1.56 C ATOM 778 O ILE A 49 -1.213 -3.085 -13.649 1.00 1.46 O ATOM 779 CB ILE A 49 0.910 -5.365 -14.259 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.038 -5.790 -15.214 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.430 -6.577 -13.452 1.00 1.71 C ATOM 782 CD1 ILE A 49 1.546 -6.872 -16.186 1.00 2.11 C ATOM 0 H ILE A 49 0.432 -2.842 -15.493 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.706 -5.563 -15.674 1.00 1.69 H new ATOM 0 HB ILE A 49 1.287 -4.606 -13.574 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.393 -4.925 -15.774 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.885 -6.167 -14.640 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.264 -6.988 -12.883 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.360 -6.268 -12.767 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.045 -7.337 -14.132 1.00 1.71 H new ATOM 0 HD11 ILE A 49 2.359 -7.159 -16.853 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.214 -7.744 -15.622 1.00 2.11 H new ATOM 0 HD13 ILE A 49 0.715 -6.482 -16.774 1.00 2.11 H new ATOM 794 N CYS A 50 -2.288 -5.061 -13.772 1.00 1.60 N ATOM 795 CA CYS A 50 -3.343 -4.651 -12.849 1.00 1.51 C ATOM 796 C CYS A 50 -2.878 -4.828 -11.408 1.00 1.38 C ATOM 797 O CYS A 50 -2.136 -5.758 -11.089 1.00 1.44 O ATOM 798 CB CYS A 50 -4.607 -5.485 -13.070 1.00 1.63 C ATOM 799 SG CYS A 50 -5.324 -5.082 -14.683 1.00 1.82 S ATOM 0 H CYS A 50 -2.380 -6.012 -14.130 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.568 -3.601 -13.037 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.367 -6.547 -13.022 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.330 -5.285 -12.279 1.00 1.63 H new ATOM 804 N ALA A 51 -3.319 -3.923 -10.541 1.00 1.23 N ATOM 805 CA ALA A 51 -2.937 -3.986 -9.133 1.00 1.13 C ATOM 806 C ALA A 51 -4.075 -3.496 -8.243 1.00 1.06 C ATOM 807 O ALA A 51 -4.764 -2.529 -8.565 1.00 1.05 O ATOM 808 CB ALA A 51 -1.702 -3.122 -8.877 1.00 1.03 C ATOM 0 H ALA A 51 -3.934 -3.146 -10.783 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.714 -5.026 -8.894 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.430 -3.179 -7.823 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.873 -3.483 -9.486 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.921 -2.087 -9.139 1.00 1.03 H new ATOM 814 N ASP A 52 -4.258 -4.177 -7.115 1.00 1.07 N ATOM 815 CA ASP A 52 -5.307 -3.811 -6.174 1.00 1.06 C ATOM 816 C ASP A 52 -4.759 -2.834 -5.130 1.00 0.96 C ATOM 817 O ASP A 52 -3.573 -2.874 -4.806 1.00 0.93 O ATOM 818 CB ASP A 52 -5.839 -5.057 -5.464 1.00 1.20 C ATOM 819 CG ASP A 52 -4.684 -5.815 -4.817 1.00 1.59 C ATOM 820 OD1 ASP A 52 -3.796 -6.233 -5.542 1.00 2.15 O ATOM 821 OD2 ASP A 52 -4.703 -5.964 -3.607 1.00 2.22 O ATOM 0 H ASP A 52 -3.696 -4.980 -6.833 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.117 -3.337 -6.728 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -6.569 -4.771 -4.706 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -6.355 -5.701 -6.177 1.00 1.20 H new ATOM 826 N PRO A 53 -5.607 -1.944 -4.586 1.00 0.98 N ATOM 827 CA PRO A 53 -5.161 -0.963 -3.576 1.00 1.00 C ATOM 828 C PRO A 53 -5.092 -1.530 -2.153 1.00 1.09 C ATOM 829 O PRO A 53 -4.915 -0.784 -1.191 1.00 1.21 O ATOM 830 CB PRO A 53 -6.241 0.109 -3.672 1.00 1.10 C ATOM 831 CG PRO A 53 -7.488 -0.559 -4.239 1.00 1.13 C ATOM 832 CD PRO A 53 -7.044 -1.851 -4.932 1.00 1.07 C ATOM 0 HA PRO A 53 -4.146 -0.615 -3.767 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.446 0.538 -2.691 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.916 0.927 -4.315 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.202 -0.776 -3.444 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.989 0.102 -4.946 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.602 -2.714 -4.570 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.196 -1.802 -6.010 1.00 1.07 H new ATOM 840 N LYS A 54 -5.229 -2.850 -2.023 1.00 1.09 N ATOM 841 CA LYS A 54 -5.176 -3.479 -0.707 1.00 1.23 C ATOM 842 C LYS A 54 -3.901 -4.312 -0.536 1.00 1.25 C ATOM 843 O LYS A 54 -3.797 -5.110 0.396 1.00 1.42 O ATOM 844 CB LYS A 54 -6.389 -4.389 -0.506 1.00 1.34 C ATOM 845 CG LYS A 54 -6.686 -4.535 0.991 1.00 1.87 C ATOM 846 CD LYS A 54 -7.804 -3.568 1.390 1.00 2.30 C ATOM 847 CE LYS A 54 -8.696 -4.225 2.447 1.00 2.83 C ATOM 848 NZ LYS A 54 -8.227 -3.834 3.806 1.00 3.39 N ATOM 0 H LYS A 54 -5.375 -3.494 -2.800 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.179 -2.681 0.036 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -7.256 -3.973 -1.019 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.198 -5.368 -0.945 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -6.981 -5.560 1.215 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -5.787 -4.328 1.572 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -7.378 -2.645 1.782 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.396 -3.300 0.515 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.732 -3.917 2.306 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.668 -5.309 2.339 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -8.833 -4.280 4.524 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -7.245 -4.148 3.938 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -8.276 -2.800 3.906 1.00 3.39 H new ATOM 862 N LYS A 55 -2.928 -4.127 -1.434 1.00 1.14 N ATOM 863 CA LYS A 55 -1.680 -4.882 -1.341 1.00 1.19 C ATOM 864 C LYS A 55 -0.580 -4.023 -0.718 1.00 1.18 C ATOM 865 O LYS A 55 -0.596 -2.797 -0.823 1.00 1.12 O ATOM 866 CB LYS A 55 -1.231 -5.358 -2.731 1.00 1.15 C ATOM 867 CG LYS A 55 -1.590 -6.836 -2.912 1.00 1.31 C ATOM 868 CD LYS A 55 -0.713 -7.692 -1.995 1.00 1.80 C ATOM 869 CE LYS A 55 -1.459 -8.977 -1.628 1.00 2.02 C ATOM 870 NZ LYS A 55 -0.910 -9.525 -0.356 1.00 2.31 N ATOM 0 H LYS A 55 -2.979 -3.475 -2.217 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.859 -5.751 -0.707 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.713 -4.760 -3.504 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.156 -5.219 -2.844 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.643 -6.996 -2.679 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.445 -7.132 -3.951 1.00 1.31 H new ATOM 0 HD2 LYS A 55 0.226 -7.934 -2.494 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -0.460 -7.135 -1.093 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -2.524 -8.773 -1.519 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -1.355 -9.711 -2.427 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -1.417 -10.398 -0.107 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 0.102 -9.734 -0.476 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -1.031 -8.826 0.404 1.00 2.31 H new ATOM 884 N LYS A 56 0.371 -4.686 -0.066 1.00 1.29 N ATOM 885 CA LYS A 56 1.476 -3.981 0.579 1.00 1.34 C ATOM 886 C LYS A 56 2.453 -3.431 -0.457 1.00 1.24 C ATOM 887 O LYS A 56 3.074 -2.389 -0.248 1.00 1.23 O ATOM 888 CB LYS A 56 2.227 -4.911 1.541 1.00 1.51 C ATOM 889 CG LYS A 56 2.800 -6.111 0.779 1.00 2.15 C ATOM 890 CD LYS A 56 2.826 -7.333 1.697 1.00 2.42 C ATOM 891 CE LYS A 56 4.112 -7.320 2.527 1.00 3.16 C ATOM 892 NZ LYS A 56 4.379 -8.688 3.055 1.00 3.69 N ATOM 0 H LYS A 56 0.400 -5.701 0.030 1.00 1.29 H new ATOM 0 HA LYS A 56 1.050 -3.150 1.142 1.00 1.34 H new ATOM 0 HB2 LYS A 56 3.032 -4.365 2.032 1.00 1.51 H new ATOM 0 HB3 LYS A 56 1.553 -5.257 2.324 1.00 1.51 H new ATOM 0 HG2 LYS A 56 2.194 -6.318 -0.103 1.00 2.15 H new ATOM 0 HG3 LYS A 56 3.807 -5.885 0.428 1.00 2.15 H new ATOM 0 HD2 LYS A 56 1.956 -7.326 2.354 1.00 2.42 H new ATOM 0 HD3 LYS A 56 2.771 -8.247 1.105 1.00 2.42 H new ATOM 0 HE2 LYS A 56 4.949 -6.986 1.914 1.00 3.16 H new ATOM 0 HE3 LYS A 56 4.018 -6.613 3.351 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 5.253 -8.678 3.619 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 3.584 -8.990 3.654 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 4.487 -9.352 2.261 1.00 3.69 H new ATOM 906 N TRP A 57 2.584 -4.137 -1.576 1.00 1.22 N ATOM 907 CA TRP A 57 3.491 -3.694 -2.626 1.00 1.16 C ATOM 908 C TRP A 57 2.803 -2.663 -3.519 1.00 1.02 C ATOM 909 O TRP A 57 3.455 -1.791 -4.095 1.00 0.98 O ATOM 910 CB TRP A 57 3.995 -4.876 -3.466 1.00 1.22 C ATOM 911 CG TRP A 57 2.860 -5.566 -4.157 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.150 -6.596 -3.646 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.307 -5.303 -5.480 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.198 -6.985 -4.571 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.253 -6.217 -5.715 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.613 -4.371 -6.487 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.528 -6.208 -6.908 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.886 -4.357 -7.689 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.845 -5.274 -7.898 1.00 1.20 C ATOM 0 H TRP A 57 2.083 -5.003 -1.776 1.00 1.22 H new ATOM 0 HA TRP A 57 4.355 -3.231 -2.149 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.714 -4.521 -4.205 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.520 -5.584 -2.825 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.301 -7.042 -2.674 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.536 -7.747 -4.425 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.412 -3.661 -6.336 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.271 -6.917 -7.065 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.130 -3.637 -8.456 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.289 -5.258 -8.824 1.00 1.20 H new ATOM 930 N VAL A 58 1.476 -2.755 -3.612 1.00 0.97 N ATOM 931 CA VAL A 58 0.719 -1.805 -4.418 1.00 0.87 C ATOM 932 C VAL A 58 0.636 -0.473 -3.684 1.00 0.89 C ATOM 933 O VAL A 58 0.866 0.587 -4.265 1.00 0.88 O ATOM 934 CB VAL A 58 -0.701 -2.321 -4.688 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.469 -1.308 -5.548 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.626 -3.659 -5.428 1.00 0.93 C ATOM 0 H VAL A 58 0.913 -3.467 -3.146 1.00 0.97 H new ATOM 0 HA VAL A 58 1.231 -1.679 -5.372 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.219 -2.455 -3.739 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.476 -1.680 -5.736 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.527 -0.355 -5.023 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.950 -1.169 -6.497 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.634 -4.026 -5.620 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.103 -3.522 -6.375 1.00 0.93 H new ATOM 0 HG23 VAL A 58 -0.087 -4.383 -4.817 1.00 0.93 H new ATOM 946 N GLN A 59 0.303 -0.540 -2.396 1.00 0.99 N ATOM 947 CA GLN A 59 0.192 0.674 -1.591 1.00 1.08 C ATOM 948 C GLN A 59 1.533 1.392 -1.547 1.00 1.13 C ATOM 949 O GLN A 59 1.601 2.619 -1.629 1.00 1.21 O ATOM 950 CB GLN A 59 -0.270 0.353 -0.164 1.00 1.22 C ATOM 951 CG GLN A 59 0.671 -0.670 0.476 1.00 1.67 C ATOM 952 CD GLN A 59 1.742 0.057 1.283 1.00 2.01 C ATOM 953 OE1 GLN A 59 2.934 -0.201 1.118 1.00 2.67 O ATOM 954 NE2 GLN A 59 1.386 0.960 2.155 1.00 2.31 N ATOM 0 H GLN A 59 0.108 -1.407 -1.895 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.553 1.320 -2.055 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.290 1.264 0.434 1.00 1.22 H new ATOM 0 HB3 GLN A 59 -1.287 -0.038 -0.182 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.108 -1.343 1.123 1.00 1.67 H new ATOM 0 HG3 GLN A 59 1.136 -1.284 -0.295 1.00 1.67 H new ATOM 0 HE21 GLN A 59 0.398 1.175 2.293 1.00 2.31 H new ATOM 0 HE22 GLN A 59 2.095 1.451 2.699 1.00 2.31 H new ATOM 963 N ASP A 60 2.602 0.612 -1.448 1.00 1.13 N ATOM 964 CA ASP A 60 3.941 1.183 -1.433 1.00 1.20 C ATOM 965 C ASP A 60 4.287 1.678 -2.833 1.00 1.12 C ATOM 966 O ASP A 60 4.967 2.689 -3.004 1.00 1.20 O ATOM 967 CB ASP A 60 4.973 0.139 -0.992 1.00 1.26 C ATOM 968 CG ASP A 60 6.022 0.798 -0.101 1.00 1.41 C ATOM 969 OD1 ASP A 60 5.757 0.947 1.080 1.00 1.87 O ATOM 970 OD2 ASP A 60 7.073 1.143 -0.614 1.00 1.75 O ATOM 0 H ASP A 60 2.569 -0.405 -1.378 1.00 1.13 H new ATOM 0 HA ASP A 60 3.963 2.011 -0.724 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.479 -0.669 -0.452 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.451 -0.306 -1.865 1.00 1.26 H new ATOM 975 N SER A 61 3.794 0.948 -3.834 1.00 1.01 N ATOM 976 CA SER A 61 4.035 1.308 -5.224 1.00 0.96 C ATOM 977 C SER A 61 3.374 2.642 -5.544 1.00 0.98 C ATOM 978 O SER A 61 4.011 3.557 -6.066 1.00 1.05 O ATOM 979 CB SER A 61 3.478 0.235 -6.159 1.00 0.90 C ATOM 980 OG SER A 61 4.475 -0.752 -6.389 1.00 0.96 O ATOM 0 H SER A 61 3.229 0.109 -3.705 1.00 1.01 H new ATOM 0 HA SER A 61 5.112 1.390 -5.372 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.592 -0.222 -5.719 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.170 0.684 -7.103 1.00 0.90 H new ATOM 0 HG SER A 61 4.443 -1.422 -5.674 1.00 0.96 H new ATOM 986 N MET A 62 2.085 2.747 -5.223 1.00 0.97 N ATOM 987 CA MET A 62 1.355 3.983 -5.485 1.00 1.03 C ATOM 988 C MET A 62 1.944 5.128 -4.666 1.00 1.17 C ATOM 989 O MET A 62 2.108 6.243 -5.161 1.00 1.25 O ATOM 990 CB MET A 62 -0.134 3.824 -5.149 1.00 1.03 C ATOM 991 CG MET A 62 -0.306 3.457 -3.671 1.00 1.58 C ATOM 992 SD MET A 62 -2.052 3.114 -3.337 1.00 1.92 S ATOM 993 CE MET A 62 -2.062 3.651 -1.609 1.00 1.85 C ATOM 0 H MET A 62 1.535 2.006 -4.789 1.00 0.97 H new ATOM 0 HA MET A 62 1.450 4.210 -6.547 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.664 4.751 -5.365 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.576 3.050 -5.777 1.00 1.03 H new ATOM 0 HG2 MET A 62 0.300 2.584 -3.428 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.043 4.274 -3.039 1.00 1.58 H new ATOM 0 HE1 MET A 62 -2.876 3.157 -1.079 1.00 1.85 H new ATOM 0 HE2 MET A 62 -1.113 3.389 -1.141 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.203 4.731 -1.564 1.00 1.85 H new ATOM 1003 N LYS A 63 2.269 4.835 -3.410 1.00 1.24 N ATOM 1004 CA LYS A 63 2.850 5.845 -2.533 1.00 1.40 C ATOM 1005 C LYS A 63 4.212 6.268 -3.065 1.00 1.44 C ATOM 1006 O LYS A 63 4.598 7.434 -2.983 1.00 1.58 O ATOM 1007 CB LYS A 63 3.014 5.296 -1.114 1.00 1.47 C ATOM 1008 CG LYS A 63 3.069 6.457 -0.119 1.00 1.72 C ATOM 1009 CD LYS A 63 3.253 5.906 1.296 1.00 1.92 C ATOM 1010 CE LYS A 63 2.529 6.811 2.295 1.00 2.24 C ATOM 1011 NZ LYS A 63 1.085 6.448 2.336 1.00 2.73 N ATOM 0 H LYS A 63 2.142 3.918 -2.981 1.00 1.24 H new ATOM 0 HA LYS A 63 2.180 6.704 -2.507 1.00 1.40 H new ATOM 0 HB2 LYS A 63 2.183 4.634 -0.871 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.925 4.702 -1.046 1.00 1.47 H new ATOM 0 HG2 LYS A 63 3.892 7.127 -0.370 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.152 7.043 -0.176 1.00 1.72 H new ATOM 0 HD2 LYS A 63 2.859 4.891 1.357 1.00 1.92 H new ATOM 0 HD3 LYS A 63 4.314 5.851 1.541 1.00 1.92 H new ATOM 0 HE2 LYS A 63 2.970 6.704 3.286 1.00 2.24 H new ATOM 0 HE3 LYS A 63 2.645 7.856 2.006 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 0.592 7.062 3.015 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 0.669 6.572 1.391 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 0.985 5.456 2.631 1.00 2.73 H new ATOM 1025 N TYR A 64 4.930 5.300 -3.625 1.00 1.34 N ATOM 1026 CA TYR A 64 6.249 5.560 -4.188 1.00 1.39 C ATOM 1027 C TYR A 64 6.129 6.543 -5.351 1.00 1.43 C ATOM 1028 O TYR A 64 6.779 7.587 -5.372 1.00 1.56 O ATOM 1029 CB TYR A 64 6.875 4.239 -4.672 1.00 1.30 C ATOM 1030 CG TYR A 64 8.201 4.488 -5.362 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.250 5.108 -4.673 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.372 4.096 -6.694 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.472 5.335 -5.319 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.590 4.322 -7.339 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.642 4.941 -6.653 1.00 1.48 C ATOM 1036 OH TYR A 64 11.846 5.165 -7.290 1.00 1.57 O ATOM 0 H TYR A 64 4.621 4.331 -3.701 1.00 1.34 H new ATOM 0 HA TYR A 64 6.890 5.996 -3.422 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.022 3.570 -3.824 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.192 3.739 -5.358 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.117 5.411 -3.645 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.561 3.618 -7.224 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.283 5.813 -4.789 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.720 4.019 -8.367 1.00 1.59 H new ATOM 0 HH TYR A 64 11.797 4.831 -8.210 1.00 1.57 H new ATOM 1046 N LEU A 65 5.285 6.193 -6.312 1.00 1.34 N ATOM 1047 CA LEU A 65 5.079 7.047 -7.472 1.00 1.41 C ATOM 1048 C LEU A 65 4.448 8.361 -7.043 1.00 1.53 C ATOM 1049 O LEU A 65 4.818 9.435 -7.519 1.00 1.67 O ATOM 1050 CB LEU A 65 4.174 6.353 -8.488 1.00 1.32 C ATOM 1051 CG LEU A 65 4.957 5.232 -9.169 1.00 1.27 C ATOM 1052 CD1 LEU A 65 4.020 4.412 -10.055 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.065 5.843 -10.026 1.00 1.41 C ATOM 0 H LEU A 65 4.737 5.333 -6.312 1.00 1.34 H new ATOM 0 HA LEU A 65 6.046 7.244 -7.935 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.292 5.948 -7.992 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.821 7.070 -9.229 1.00 1.32 H new ATOM 0 HG LEU A 65 5.394 4.581 -8.412 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.583 3.614 -10.539 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.228 3.979 -9.444 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.580 5.058 -10.815 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.628 5.047 -10.515 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.624 6.493 -10.782 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.735 6.425 -9.393 1.00 1.41 H new ATOM 1065 N ASP A 66 3.496 8.260 -6.126 1.00 1.50 N ATOM 1066 CA ASP A 66 2.815 9.444 -5.613 1.00 1.63 C ATOM 1067 C ASP A 66 3.813 10.356 -4.909 1.00 1.79 C ATOM 1068 O ASP A 66 3.701 11.581 -4.957 1.00 1.95 O ATOM 1069 CB ASP A 66 1.716 9.050 -4.625 1.00 1.59 C ATOM 1070 CG ASP A 66 0.441 8.709 -5.388 1.00 1.51 C ATOM 1071 OD1 ASP A 66 -0.083 9.591 -6.050 1.00 1.79 O ATOM 1072 OD2 ASP A 66 0.007 7.573 -5.300 1.00 1.88 O ATOM 0 H ASP A 66 3.178 7.378 -5.723 1.00 1.50 H new ATOM 0 HA ASP A 66 2.366 9.969 -6.456 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.037 8.194 -4.031 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.528 9.868 -3.929 1.00 1.59 H new ATOM 1077 N GLN A 67 4.797 9.741 -4.256 1.00 1.77 N ATOM 1078 CA GLN A 67 5.818 10.498 -3.546 1.00 1.93 C ATOM 1079 C GLN A 67 7.015 10.813 -4.452 1.00 1.94 C ATOM 1080 O GLN A 67 8.066 11.241 -3.975 1.00 1.94 O ATOM 1081 CB GLN A 67 6.313 9.710 -2.332 1.00 1.99 C ATOM 1082 CG GLN A 67 6.922 10.674 -1.310 1.00 2.39 C ATOM 1083 CD GLN A 67 7.919 9.923 -0.436 1.00 2.65 C ATOM 1084 OE1 GLN A 67 8.989 9.528 -0.899 1.00 3.11 O ATOM 1085 NE2 GLN A 67 7.630 9.698 0.817 1.00 3.00 N ATOM 0 H GLN A 67 4.906 8.728 -4.205 1.00 1.77 H new ATOM 0 HA GLN A 67 5.363 11.435 -3.225 1.00 1.93 H new ATOM 0 HB2 GLN A 67 5.487 9.160 -1.881 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.055 8.974 -2.641 1.00 1.99 H new ATOM 0 HG2 GLN A 67 7.419 11.498 -1.822 1.00 2.39 H new ATOM 0 HG3 GLN A 67 6.137 11.110 -0.692 1.00 2.39 H new ATOM 0 HE21 GLN A 67 6.744 10.024 1.203 1.00 3.00 H new ATOM 0 HE22 GLN A 67 8.290 9.196 1.410 1.00 3.00 H new