USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=9 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=-0.00821 K(o=-0.0082,f=-0.64) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.276 K(o=-0.28,f=-2.4!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 150:sc= -1.75 USER MOD Single : A 30 THR OG1 : rot -39:sc= 0.321 USER MOD Single : A 31 SER OG : rot 180:sc= 0.169 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.214 X(o=-0.21,f=-0.08) 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+ -165:sc= -0.917 (180deg=-1.46) 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= -2.47! C(o=-2.5!,f=-5.6!) USER MOD Single : A 61 SER OG : rot 90:sc= 0.406 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) 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= -0.31 K(o=-0.31,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -10.697 -4.516 -14.444 1.00 1.73 N ATOM 114 CA CYS A 10 -9.709 -5.572 -14.246 1.00 1.73 C ATOM 115 C CYS A 10 -10.047 -6.400 -13.011 1.00 1.76 C ATOM 116 O CYS A 10 -10.247 -5.865 -11.920 1.00 2.04 O ATOM 117 CB CYS A 10 -8.308 -4.977 -14.074 1.00 1.70 C ATOM 118 SG CYS A 10 -7.076 -6.122 -14.748 1.00 2.06 S ATOM 0 HA CYS A 10 -9.727 -6.211 -15.129 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.244 -4.016 -14.585 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -8.108 -4.791 -13.019 1.00 1.70 H new ATOM 123 N PHE A 11 -10.102 -7.715 -13.196 1.00 1.84 N ATOM 124 CA PHE A 11 -10.410 -8.619 -12.093 1.00 1.87 C ATOM 125 C PHE A 11 -9.164 -9.401 -11.687 1.00 1.89 C ATOM 126 O PHE A 11 -8.978 -9.737 -10.518 1.00 2.03 O ATOM 127 CB PHE A 11 -11.510 -9.604 -12.496 1.00 2.02 C ATOM 128 CG PHE A 11 -12.801 -8.854 -12.722 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.358 -8.091 -11.689 1.00 2.35 C ATOM 130 CD2 PHE A 11 -13.440 -8.922 -13.966 1.00 2.39 C ATOM 131 CE1 PHE A 11 -14.555 -7.395 -11.900 1.00 2.43 C ATOM 132 CE2 PHE A 11 -14.637 -8.226 -14.176 1.00 2.43 C ATOM 133 CZ PHE A 11 -15.194 -7.463 -13.143 1.00 2.16 C ATOM 0 H PHE A 11 -9.939 -8.176 -14.091 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.755 -8.019 -11.251 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -11.222 -10.135 -13.403 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.645 -10.354 -11.717 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.865 -8.039 -10.730 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -13.010 -9.511 -14.763 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -14.985 -6.806 -11.103 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -15.131 -8.278 -15.135 1.00 2.43 H new ATOM 0 HZ PHE A 11 -16.117 -6.927 -13.305 1.00 2.16 H new ATOM 143 N ASN A 12 -8.310 -9.683 -12.668 1.00 1.97 N ATOM 144 CA ASN A 12 -7.079 -10.423 -12.405 1.00 2.02 C ATOM 145 C ASN A 12 -6.014 -9.495 -11.829 1.00 1.88 C ATOM 146 O ASN A 12 -5.156 -8.984 -12.550 1.00 1.90 O ATOM 147 CB ASN A 12 -6.547 -11.054 -13.693 1.00 2.19 C ATOM 148 CG ASN A 12 -7.534 -12.103 -14.193 1.00 2.61 C ATOM 149 OD1 ASN A 12 -8.076 -12.879 -13.406 1.00 3.12 O ATOM 150 ND2 ASN A 12 -7.804 -12.173 -15.468 1.00 3.11 N ATOM 0 H ASN A 12 -8.445 -9.414 -13.642 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.306 -11.209 -11.684 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -6.401 -10.286 -14.453 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.575 -11.512 -13.511 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -8.464 -12.871 -15.812 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -7.355 -11.530 -16.120 1.00 3.11 H new ATOM 157 N LEU A 13 -6.081 -9.283 -10.518 1.00 1.77 N ATOM 158 CA LEU A 13 -5.120 -8.414 -9.844 1.00 1.64 C ATOM 159 C LEU A 13 -3.756 -9.089 -9.766 1.00 1.72 C ATOM 160 O LEU A 13 -3.655 -10.293 -9.532 1.00 1.94 O ATOM 161 CB LEU A 13 -5.601 -8.086 -8.432 1.00 1.56 C ATOM 162 CG LEU A 13 -7.013 -7.502 -8.507 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.649 -7.532 -7.119 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.940 -6.057 -9.006 1.00 1.39 C ATOM 0 H LEU A 13 -6.784 -9.697 -9.905 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.033 -7.492 -10.420 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.598 -8.985 -7.816 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.924 -7.374 -7.960 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.617 -8.093 -9.195 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.655 -7.116 -7.171 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.700 -8.561 -6.764 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.047 -6.940 -6.430 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.945 -5.639 -9.060 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.337 -5.464 -8.318 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.485 -6.037 -9.996 1.00 1.39 H new ATOM 176 N ALA A 14 -2.707 -8.298 -9.968 1.00 1.59 N ATOM 177 CA ALA A 14 -1.346 -8.826 -9.923 1.00 1.66 C ATOM 178 C ALA A 14 -1.033 -9.380 -8.538 1.00 1.65 C ATOM 179 O ALA A 14 -1.366 -8.775 -7.519 1.00 1.57 O ATOM 180 CB ALA A 14 -0.335 -7.729 -10.261 1.00 1.59 C ATOM 0 H ALA A 14 -2.770 -7.299 -10.163 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.273 -9.627 -10.659 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.674 -8.140 -10.223 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.534 -7.347 -11.262 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.424 -6.917 -9.539 1.00 1.59 H new ATOM 186 N ASN A 15 -0.384 -10.542 -8.512 1.00 1.79 N ATOM 187 CA ASN A 15 -0.024 -11.175 -7.248 1.00 1.82 C ATOM 188 C ASN A 15 1.451 -10.943 -6.940 1.00 1.80 C ATOM 189 O ASN A 15 1.840 -10.759 -5.786 1.00 1.76 O ATOM 190 CB ASN A 15 -0.290 -12.681 -7.307 1.00 2.04 C ATOM 191 CG ASN A 15 -1.737 -12.959 -6.912 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.057 -13.050 -5.727 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.638 -13.101 -7.844 1.00 2.78 N ATOM 0 H ASN A 15 -0.099 -11.059 -9.344 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.635 -10.730 -6.462 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.098 -13.056 -8.312 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.389 -13.207 -6.636 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -3.608 -13.288 -7.591 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -2.372 -13.025 -8.826 1.00 2.78 H new ATOM 200 N ARG A 16 2.268 -10.952 -7.989 1.00 1.88 N ATOM 201 CA ARG A 16 3.705 -10.740 -7.827 1.00 1.89 C ATOM 202 C ARG A 16 4.009 -9.252 -7.700 1.00 1.70 C ATOM 203 O ARG A 16 3.671 -8.456 -8.577 1.00 1.66 O ATOM 204 CB ARG A 16 4.469 -11.305 -9.026 1.00 2.03 C ATOM 205 CG ARG A 16 4.070 -12.765 -9.247 1.00 2.27 C ATOM 206 CD ARG A 16 5.254 -13.536 -9.833 1.00 2.52 C ATOM 207 NE ARG A 16 6.026 -14.184 -8.769 1.00 3.05 N ATOM 208 CZ ARG A 16 5.563 -15.253 -8.103 1.00 3.51 C ATOM 209 NH1 ARG A 16 4.389 -15.769 -8.376 1.00 3.65 N ATOM 210 NH2 ARG A 16 6.296 -15.788 -7.165 1.00 4.27 N ATOM 0 H ARG A 16 1.965 -11.102 -8.951 1.00 1.88 H new ATOM 0 HA ARG A 16 4.023 -11.256 -6.921 1.00 1.89 H new ATOM 0 HB2 ARG A 16 4.250 -10.719 -9.918 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.543 -11.233 -8.853 1.00 2.03 H new ATOM 0 HG2 ARG A 16 3.761 -13.215 -8.304 1.00 2.27 H new ATOM 0 HG3 ARG A 16 3.216 -12.821 -9.922 1.00 2.27 H new ATOM 0 HD2 ARG A 16 4.894 -14.286 -10.537 1.00 2.52 H new ATOM 0 HD3 ARG A 16 5.896 -12.856 -10.393 1.00 2.52 H new ATOM 0 HE ARG A 16 6.944 -13.811 -8.527 1.00 3.05 H new ATOM 0 HH11 ARG A 16 3.809 -15.358 -9.107 1.00 3.65 H new ATOM 0 HH12 ARG A 16 4.056 -16.582 -7.858 1.00 3.65 H new ATOM 0 HH21 ARG A 16 7.210 -15.393 -6.945 1.00 4.27 H new ATOM 0 HH22 ARG A 16 5.954 -16.601 -6.652 1.00 4.27 H new ATOM 224 N LYS A 17 4.653 -8.884 -6.595 1.00 1.67 N ATOM 225 CA LYS A 17 5.000 -7.485 -6.356 1.00 1.53 C ATOM 226 C LYS A 17 5.929 -6.966 -7.451 1.00 1.51 C ATOM 227 O LYS A 17 6.856 -7.655 -7.878 1.00 1.61 O ATOM 228 CB LYS A 17 5.691 -7.329 -4.998 1.00 1.59 C ATOM 229 CG LYS A 17 6.922 -8.237 -4.935 1.00 1.98 C ATOM 230 CD LYS A 17 7.091 -8.776 -3.513 1.00 2.07 C ATOM 231 CE LYS A 17 8.377 -9.600 -3.425 1.00 2.71 C ATOM 232 NZ LYS A 17 8.059 -11.042 -3.627 1.00 3.18 N ATOM 0 H LYS A 17 4.943 -9.527 -5.858 1.00 1.67 H new ATOM 0 HA LYS A 17 4.077 -6.906 -6.363 1.00 1.53 H new ATOM 0 HB2 LYS A 17 5.986 -6.291 -4.847 1.00 1.59 H new ATOM 0 HB3 LYS A 17 4.998 -7.584 -4.196 1.00 1.59 H new ATOM 0 HG2 LYS A 17 6.813 -9.063 -5.637 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.812 -7.682 -5.232 1.00 1.98 H new ATOM 0 HD2 LYS A 17 7.127 -7.950 -2.802 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.233 -9.392 -3.243 1.00 2.07 H new ATOM 0 HE2 LYS A 17 9.089 -9.265 -4.179 1.00 2.71 H new ATOM 0 HE3 LYS A 17 8.849 -9.454 -2.454 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 8.933 -11.602 -3.567 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.395 -11.357 -2.891 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 7.627 -11.174 -4.564 1.00 3.18 H new ATOM 246 N ILE A 18 5.668 -5.742 -7.899 1.00 1.40 N ATOM 247 CA ILE A 18 6.482 -5.129 -8.945 1.00 1.41 C ATOM 248 C ILE A 18 7.534 -4.202 -8.317 1.00 1.34 C ATOM 249 O ILE A 18 7.236 -3.492 -7.356 1.00 1.25 O ATOM 250 CB ILE A 18 5.595 -4.316 -9.894 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.475 -5.213 -10.430 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.428 -3.790 -11.065 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.496 -4.376 -11.256 1.00 1.39 C ATOM 0 H ILE A 18 4.905 -5.158 -7.558 1.00 1.40 H new ATOM 0 HA ILE A 18 6.982 -5.919 -9.505 1.00 1.41 H new ATOM 0 HB ILE A 18 5.167 -3.472 -9.352 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.896 -6.009 -11.044 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.951 -5.691 -9.602 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.790 -3.213 -11.735 1.00 1.42 H new ATOM 0 HG22 ILE A 18 7.227 -3.152 -10.686 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.861 -4.629 -11.609 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.700 -5.017 -11.636 1.00 1.39 H new ATOM 0 HD12 ILE A 18 3.065 -3.596 -10.629 1.00 1.39 H new ATOM 0 HD13 ILE A 18 4.024 -3.919 -12.093 1.00 1.39 H new ATOM 265 N PRO A 19 8.778 -4.190 -8.835 1.00 1.42 N ATOM 266 CA PRO A 19 9.837 -3.328 -8.280 1.00 1.41 C ATOM 267 C PRO A 19 9.729 -1.880 -8.747 1.00 1.34 C ATOM 268 O PRO A 19 9.097 -1.580 -9.760 1.00 1.33 O ATOM 269 CB PRO A 19 11.106 -3.978 -8.810 1.00 1.55 C ATOM 270 CG PRO A 19 10.720 -4.761 -10.058 1.00 1.63 C ATOM 271 CD PRO A 19 9.211 -5.015 -9.990 1.00 1.56 C ATOM 0 HA PRO A 19 9.790 -3.262 -7.193 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.856 -3.223 -9.046 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.543 -4.638 -8.061 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.975 -4.200 -10.957 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.266 -5.703 -10.104 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.710 -4.713 -10.910 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.987 -6.071 -9.837 1.00 1.56 H new ATOM 279 N LEU A 20 10.350 -0.985 -7.986 1.00 1.32 N ATOM 280 CA LEU A 20 10.321 0.439 -8.313 1.00 1.31 C ATOM 281 C LEU A 20 11.345 0.771 -9.392 1.00 1.40 C ATOM 282 O LEU A 20 11.094 1.595 -10.272 1.00 1.43 O ATOM 283 CB LEU A 20 10.621 1.281 -7.070 1.00 1.31 C ATOM 284 CG LEU A 20 9.697 0.859 -5.924 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.075 1.630 -4.656 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.241 1.166 -6.294 1.00 1.19 C ATOM 0 H LEU A 20 10.877 -1.217 -7.144 1.00 1.32 H new ATOM 0 HA LEU A 20 9.322 0.672 -8.682 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.663 1.153 -6.776 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.480 2.339 -7.293 1.00 1.31 H new ATOM 0 HG LEU A 20 9.806 -0.211 -5.747 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.418 1.331 -3.839 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.109 1.409 -4.390 1.00 1.32 H new ATOM 0 HD13 LEU A 20 9.967 2.700 -4.835 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.586 0.864 -5.476 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.129 2.235 -6.473 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.971 0.617 -7.196 1.00 1.19 H new ATOM 298 N GLN A 21 12.505 0.127 -9.313 1.00 1.48 N ATOM 299 CA GLN A 21 13.569 0.369 -10.286 1.00 1.59 C ATOM 300 C GLN A 21 13.094 0.050 -11.700 1.00 1.61 C ATOM 301 O GLN A 21 13.529 0.669 -12.671 1.00 1.69 O ATOM 302 CB GLN A 21 14.794 -0.491 -9.966 1.00 1.68 C ATOM 303 CG GLN A 21 16.015 0.067 -10.700 1.00 1.78 C ATOM 304 CD GLN A 21 17.273 -0.223 -9.888 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.216 -0.342 -8.663 1.00 2.31 O ATOM 306 NE2 GLN A 21 18.418 -0.346 -10.503 1.00 2.28 N ATOM 0 H GLN A 21 12.733 -0.560 -8.594 1.00 1.48 H new ATOM 0 HA GLN A 21 13.838 1.424 -10.227 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.975 -0.499 -8.891 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.616 -1.523 -10.267 1.00 1.68 H new ATOM 0 HG2 GLN A 21 16.096 -0.384 -11.689 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.904 1.141 -10.848 1.00 1.78 H new ATOM 0 HE21 GLN A 21 18.465 -0.248 -11.517 1.00 2.28 H new ATOM 0 HE22 GLN A 21 19.265 -0.541 -9.969 1.00 2.28 H new ATOM 315 N ARG A 22 12.191 -0.917 -11.803 1.00 1.58 N ATOM 316 CA ARG A 22 11.656 -1.309 -13.101 1.00 1.64 C ATOM 317 C ARG A 22 10.345 -0.574 -13.407 1.00 1.57 C ATOM 318 O ARG A 22 9.849 -0.622 -14.532 1.00 1.65 O ATOM 319 CB ARG A 22 11.396 -2.815 -13.127 1.00 1.67 C ATOM 320 CG ARG A 22 11.553 -3.342 -14.558 1.00 1.81 C ATOM 321 CD ARG A 22 12.268 -4.695 -14.533 1.00 2.19 C ATOM 322 NE ARG A 22 11.477 -5.685 -13.798 1.00 2.69 N ATOM 323 CZ ARG A 22 11.968 -6.889 -13.470 1.00 3.31 C ATOM 324 NH1 ARG A 22 13.190 -7.236 -13.794 1.00 3.61 N ATOM 325 NH2 ARG A 22 11.215 -7.731 -12.816 1.00 4.07 N ATOM 0 H ARG A 22 11.816 -1.440 -11.012 1.00 1.58 H new ATOM 0 HA ARG A 22 12.394 -1.043 -13.857 1.00 1.64 H new ATOM 0 HB2 ARG A 22 12.093 -3.326 -12.463 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.392 -3.027 -12.759 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.575 -3.445 -15.027 1.00 1.81 H new ATOM 0 HG3 ARG A 22 12.121 -2.631 -15.158 1.00 1.81 H new ATOM 0 HD2 ARG A 22 12.437 -5.042 -15.553 1.00 2.19 H new ATOM 0 HD3 ARG A 22 13.247 -4.586 -14.067 1.00 2.19 H new ATOM 0 HE ARG A 22 10.522 -5.451 -13.527 1.00 2.69 H new ATOM 0 HH11 ARG A 22 13.786 -6.585 -14.305 1.00 3.61 H new ATOM 0 HH12 ARG A 22 13.544 -8.157 -13.535 1.00 3.61 H new ATOM 0 HH21 ARG A 22 10.263 -7.471 -12.559 1.00 4.07 H new ATOM 0 HH22 ARG A 22 11.579 -8.649 -12.562 1.00 4.07 H new ATOM 339 N LEU A 23 9.785 0.106 -12.402 1.00 1.46 N ATOM 340 CA LEU A 23 8.533 0.835 -12.596 1.00 1.41 C ATOM 341 C LEU A 23 8.751 2.063 -13.477 1.00 1.51 C ATOM 342 O LEU A 23 9.773 2.743 -13.384 1.00 1.58 O ATOM 343 CB LEU A 23 7.956 1.286 -11.246 1.00 1.30 C ATOM 344 CG LEU A 23 6.829 0.339 -10.819 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.405 0.655 -9.375 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.633 0.525 -11.759 1.00 1.22 C ATOM 0 H LEU A 23 10.173 0.166 -11.461 1.00 1.46 H new ATOM 0 HA LEU A 23 7.831 0.160 -13.086 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.741 1.296 -10.490 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.577 2.305 -11.325 1.00 1.30 H new ATOM 0 HG LEU A 23 7.179 -0.692 -10.870 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.604 -0.020 -9.075 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.258 0.525 -8.709 1.00 1.12 H new ATOM 0 HD13 LEU A 23 6.053 1.685 -9.316 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.828 -0.146 -11.460 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.285 1.556 -11.705 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.935 0.297 -12.781 1.00 1.22 H new ATOM 358 N GLU A 24 7.764 2.337 -14.324 1.00 1.55 N ATOM 359 CA GLU A 24 7.832 3.490 -15.220 1.00 1.66 C ATOM 360 C GLU A 24 6.705 4.468 -14.897 1.00 1.63 C ATOM 361 O GLU A 24 6.902 5.684 -14.881 1.00 1.71 O ATOM 362 CB GLU A 24 7.705 3.045 -16.678 1.00 1.79 C ATOM 363 CG GLU A 24 8.189 4.167 -17.598 1.00 2.10 C ATOM 364 CD GLU A 24 9.681 3.996 -17.869 1.00 2.48 C ATOM 365 OE1 GLU A 24 10.435 3.955 -16.913 1.00 3.03 O ATOM 366 OE2 GLU A 24 10.044 3.909 -19.031 1.00 2.89 O ATOM 0 H GLU A 24 6.913 1.782 -14.410 1.00 1.55 H new ATOM 0 HA GLU A 24 8.796 3.978 -15.077 1.00 1.66 H new ATOM 0 HB2 GLU A 24 8.293 2.143 -16.847 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.668 2.796 -16.904 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.634 4.148 -18.536 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.001 5.136 -17.136 1.00 2.10 H new ATOM 373 N SER A 25 5.522 3.918 -14.635 1.00 1.54 N ATOM 374 CA SER A 25 4.359 4.738 -14.307 1.00 1.52 C ATOM 375 C SER A 25 3.217 3.849 -13.824 1.00 1.41 C ATOM 376 O SER A 25 3.354 2.628 -13.750 1.00 1.40 O ATOM 377 CB SER A 25 3.897 5.531 -15.530 1.00 1.67 C ATOM 378 OG SER A 25 3.417 6.802 -15.111 1.00 2.07 O ATOM 0 H SER A 25 5.344 2.914 -14.643 1.00 1.54 H new ATOM 0 HA SER A 25 4.642 5.435 -13.518 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.722 5.654 -16.231 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.111 4.988 -16.055 1.00 1.67 H new ATOM 0 HG SER A 25 3.121 7.314 -15.893 1.00 2.07 H new ATOM 384 N TYR A 26 2.087 4.469 -13.496 1.00 1.39 N ATOM 385 CA TYR A 26 0.934 3.711 -13.023 1.00 1.30 C ATOM 386 C TYR A 26 -0.370 4.413 -13.409 1.00 1.36 C ATOM 387 O TYR A 26 -0.419 5.635 -13.547 1.00 1.44 O ATOM 388 CB TYR A 26 1.008 3.508 -11.494 1.00 1.15 C ATOM 389 CG TYR A 26 0.735 4.805 -10.750 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.548 5.926 -10.965 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.333 4.880 -9.847 1.00 1.74 C ATOM 392 CE1 TYR A 26 1.290 7.119 -10.278 1.00 1.62 C ATOM 393 CE2 TYR A 26 -0.588 6.072 -9.161 1.00 1.73 C ATOM 394 CZ TYR A 26 0.223 7.192 -9.377 1.00 1.19 C ATOM 395 OH TYR A 26 -0.030 8.368 -8.701 1.00 1.28 O ATOM 0 H TYR A 26 1.946 5.478 -13.548 1.00 1.39 H new ATOM 0 HA TYR A 26 0.950 2.732 -13.501 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.283 2.753 -11.190 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.994 3.131 -11.222 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.373 5.870 -11.660 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -0.960 4.017 -9.680 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.916 7.983 -10.444 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -1.411 6.128 -8.464 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.989 8.438 -8.514 1.00 1.28 H new ATOM 405 N ARG A 27 -1.423 3.621 -13.585 1.00 1.34 N ATOM 406 CA ARG A 27 -2.723 4.169 -13.958 1.00 1.42 C ATOM 407 C ARG A 27 -3.776 3.796 -12.918 1.00 1.32 C ATOM 408 O ARG A 27 -4.215 2.648 -12.842 1.00 1.29 O ATOM 409 CB ARG A 27 -3.157 3.632 -15.327 1.00 1.57 C ATOM 410 CG ARG A 27 -3.909 4.724 -16.095 1.00 1.91 C ATOM 411 CD ARG A 27 -5.275 4.969 -15.446 1.00 2.15 C ATOM 412 NE ARG A 27 -5.248 6.187 -14.631 1.00 2.51 N ATOM 413 CZ ARG A 27 -5.089 7.403 -15.172 1.00 2.96 C ATOM 414 NH1 ARG A 27 -4.950 7.560 -16.466 1.00 3.26 N ATOM 415 NH2 ARG A 27 -5.072 8.452 -14.396 1.00 3.60 N ATOM 0 H ARG A 27 -1.403 2.607 -13.477 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.631 5.254 -14.007 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.285 3.309 -15.895 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.796 2.758 -15.200 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -3.327 5.646 -16.098 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -4.039 4.426 -17.135 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -6.040 5.058 -16.218 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -5.547 4.115 -14.825 1.00 2.15 H new ATOM 0 HE ARG A 27 -5.354 6.107 -13.620 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -4.962 6.747 -17.082 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -4.830 8.495 -16.856 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -5.179 8.342 -13.388 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -4.952 9.382 -14.798 1.00 3.60 H new ATOM 429 N ARG A 28 -4.176 4.781 -12.120 1.00 1.31 N ATOM 430 CA ARG A 28 -5.180 4.549 -11.085 1.00 1.25 C ATOM 431 C ARG A 28 -6.583 4.663 -11.671 1.00 1.35 C ATOM 432 O ARG A 28 -6.828 5.448 -12.586 1.00 1.48 O ATOM 433 CB ARG A 28 -5.025 5.565 -9.950 1.00 1.26 C ATOM 434 CG ARG A 28 -5.967 5.205 -8.800 1.00 1.25 C ATOM 435 CD ARG A 28 -5.587 6.013 -7.558 1.00 1.52 C ATOM 436 NE ARG A 28 -5.587 7.448 -7.854 1.00 1.69 N ATOM 437 CZ ARG A 28 -6.722 8.155 -7.961 1.00 2.01 C ATOM 438 NH1 ARG A 28 -7.893 7.586 -7.805 1.00 2.51 N ATOM 439 NH2 ARG A 28 -6.659 9.431 -8.223 1.00 2.49 N ATOM 0 H ARG A 28 -3.826 5.738 -12.168 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.033 3.544 -10.691 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -3.994 5.576 -9.598 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.248 6.568 -10.314 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -6.999 5.415 -9.082 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -5.906 4.138 -8.586 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -6.290 5.803 -6.752 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -4.601 5.709 -7.208 1.00 1.52 H new ATOM 0 HE ARG A 28 -4.695 7.925 -7.983 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -7.952 6.589 -7.598 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -8.745 8.141 -7.890 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -5.752 9.883 -8.345 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -7.516 9.977 -8.306 1.00 2.49 H new ATOM 453 N ILE A 29 -7.498 3.866 -11.132 1.00 1.33 N ATOM 454 CA ILE A 29 -8.875 3.875 -11.601 1.00 1.45 C ATOM 455 C ILE A 29 -9.837 3.980 -10.422 1.00 1.43 C ATOM 456 O ILE A 29 -9.688 3.285 -9.416 1.00 1.36 O ATOM 457 CB ILE A 29 -9.181 2.595 -12.380 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.126 2.391 -13.471 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.560 2.711 -13.025 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.344 1.035 -14.147 1.00 1.70 C ATOM 0 H ILE A 29 -7.311 3.209 -10.374 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.004 4.738 -12.254 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.166 1.745 -11.698 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.191 3.191 -14.208 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.127 2.437 -13.038 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.780 1.799 -13.581 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.313 2.854 -12.250 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.573 3.563 -13.705 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.593 0.891 -14.923 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.257 0.241 -13.406 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.338 1.007 -14.594 1.00 1.70 H new ATOM 472 N THR A 30 -10.828 4.854 -10.560 1.00 1.59 N ATOM 473 CA THR A 30 -11.819 5.047 -9.504 1.00 1.64 C ATOM 474 C THR A 30 -13.039 5.786 -10.047 1.00 1.87 C ATOM 475 O THR A 30 -13.692 6.544 -9.331 1.00 2.31 O ATOM 476 CB THR A 30 -11.222 5.855 -8.349 1.00 1.74 C ATOM 477 OG1 THR A 30 -9.976 5.288 -7.969 1.00 2.30 O ATOM 478 CG2 THR A 30 -12.181 5.828 -7.156 1.00 2.22 C ATOM 0 H THR A 30 -10.967 5.437 -11.385 1.00 1.59 H new ATOM 0 HA THR A 30 -12.120 4.064 -9.142 1.00 1.64 H new ATOM 0 HB THR A 30 -11.070 6.886 -8.668 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.039 4.310 -8.000 1.00 2.30 H new ATOM 0 HG21 THR A 30 -11.755 6.403 -6.334 1.00 2.22 H new ATOM 0 HG22 THR A 30 -13.137 6.264 -7.447 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.335 4.797 -6.836 1.00 2.22 H new ATOM 486 N SER A 31 -13.338 5.557 -11.324 1.00 2.05 N ATOM 487 CA SER A 31 -14.481 6.205 -11.955 1.00 2.29 C ATOM 488 C SER A 31 -15.783 5.572 -11.479 1.00 2.24 C ATOM 489 O SER A 31 -15.790 4.732 -10.580 1.00 2.70 O ATOM 490 CB SER A 31 -14.392 6.082 -13.477 1.00 3.07 C ATOM 491 OG SER A 31 -15.334 6.963 -14.074 1.00 3.47 O ATOM 0 H SER A 31 -12.810 4.934 -11.935 1.00 2.05 H new ATOM 0 HA SER A 31 -14.468 7.258 -11.675 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.385 6.325 -13.815 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.592 5.055 -13.783 1.00 3.07 H new ATOM 0 HG SER A 31 -15.279 6.888 -15.050 1.00 3.47 H new ATOM 497 N GLY A 32 -16.887 5.985 -12.096 1.00 2.23 N ATOM 498 CA GLY A 32 -18.196 5.451 -11.731 1.00 2.54 C ATOM 499 C GLY A 32 -18.728 4.530 -12.824 1.00 2.44 C ATOM 500 O GLY A 32 -19.936 4.431 -13.040 1.00 2.68 O ATOM 0 H GLY A 32 -16.903 6.680 -12.843 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.121 4.903 -10.792 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -18.896 6.271 -11.567 1.00 2.54 H new ATOM 504 N LYS A 33 -17.809 3.856 -13.512 1.00 2.37 N ATOM 505 CA LYS A 33 -18.194 2.941 -14.584 1.00 2.49 C ATOM 506 C LYS A 33 -17.840 1.505 -14.214 1.00 2.30 C ATOM 507 O LYS A 33 -18.588 0.571 -14.504 1.00 2.48 O ATOM 508 CB LYS A 33 -17.482 3.312 -15.886 1.00 2.87 C ATOM 509 CG LYS A 33 -18.289 2.788 -17.076 1.00 3.62 C ATOM 510 CD LYS A 33 -17.622 3.229 -18.380 1.00 4.07 C ATOM 511 CE LYS A 33 -18.478 2.787 -19.567 1.00 4.74 C ATOM 512 NZ LYS A 33 -18.265 3.720 -20.709 1.00 5.35 N ATOM 0 H LYS A 33 -16.804 3.924 -13.349 1.00 2.37 H new ATOM 0 HA LYS A 33 -19.272 3.023 -14.724 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -17.371 4.394 -15.957 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -16.478 2.887 -15.898 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -18.350 1.700 -17.036 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -19.310 3.167 -17.031 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -17.500 4.312 -18.390 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -16.625 2.795 -18.456 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -18.215 1.771 -19.860 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -19.531 2.775 -19.285 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -18.847 3.419 -21.516 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -18.537 4.683 -20.426 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -17.262 3.710 -20.983 1.00 5.35 H new ATOM 526 N CYS A 34 -16.689 1.339 -13.570 1.00 2.10 N ATOM 527 CA CYS A 34 -16.240 0.011 -13.163 1.00 1.97 C ATOM 528 C CYS A 34 -16.877 -0.381 -11.825 1.00 2.00 C ATOM 529 O CYS A 34 -17.174 0.484 -11.001 1.00 2.06 O ATOM 530 CB CYS A 34 -14.717 -0.023 -13.017 1.00 1.79 C ATOM 531 SG CYS A 34 -13.964 -0.418 -14.613 1.00 1.82 S ATOM 0 H CYS A 34 -16.056 2.098 -13.320 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.544 -0.696 -13.935 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.354 0.941 -12.661 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.429 -0.766 -12.274 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.670 -0.444 -14.488 1.00 1.82 H new ATOM 536 N PRO A 35 -17.092 -1.687 -11.586 1.00 2.03 N ATOM 537 CA PRO A 35 -17.695 -2.157 -10.327 1.00 2.12 C ATOM 538 C PRO A 35 -16.675 -2.270 -9.196 1.00 1.98 C ATOM 539 O PRO A 35 -17.020 -2.169 -8.018 1.00 2.08 O ATOM 540 CB PRO A 35 -18.227 -3.531 -10.716 1.00 2.27 C ATOM 541 CG PRO A 35 -17.413 -4.005 -11.915 1.00 2.22 C ATOM 542 CD PRO A 35 -16.754 -2.770 -12.539 1.00 2.06 C ATOM 0 HA PRO A 35 -18.453 -1.474 -9.943 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -18.132 -4.230 -9.885 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -19.286 -3.477 -10.967 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.658 -4.727 -11.605 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -18.054 -4.506 -12.640 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.676 -2.896 -12.639 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -17.145 -2.566 -13.536 1.00 2.06 H new ATOM 550 N GLN A 36 -15.415 -2.480 -9.569 1.00 1.80 N ATOM 551 CA GLN A 36 -14.349 -2.605 -8.579 1.00 1.69 C ATOM 552 C GLN A 36 -13.149 -1.753 -8.980 1.00 1.54 C ATOM 553 O GLN A 36 -12.389 -2.110 -9.880 1.00 1.55 O ATOM 554 CB GLN A 36 -13.900 -4.064 -8.455 1.00 1.77 C ATOM 555 CG GLN A 36 -15.117 -4.957 -8.198 1.00 1.97 C ATOM 556 CD GLN A 36 -15.543 -4.831 -6.740 1.00 2.66 C ATOM 557 OE1 GLN A 36 -14.770 -5.136 -5.832 1.00 3.13 O ATOM 558 NE2 GLN A 36 -16.741 -4.395 -6.459 1.00 3.28 N ATOM 0 H GLN A 36 -15.109 -2.566 -10.538 1.00 1.80 H new ATOM 0 HA GLN A 36 -14.739 -2.261 -7.621 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.393 -4.378 -9.367 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -13.183 -4.166 -7.640 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -15.938 -4.668 -8.854 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -14.875 -5.994 -8.429 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -17.381 -4.142 -7.212 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -17.037 -4.307 -5.487 1.00 3.28 H new ATOM 567 N LYS A 37 -12.986 -0.619 -8.299 1.00 1.47 N ATOM 568 CA LYS A 37 -11.871 0.282 -8.590 1.00 1.36 C ATOM 569 C LYS A 37 -10.537 -0.437 -8.397 1.00 1.24 C ATOM 570 O LYS A 37 -10.399 -1.291 -7.521 1.00 1.26 O ATOM 571 CB LYS A 37 -11.917 1.511 -7.675 1.00 1.41 C ATOM 572 CG LYS A 37 -11.877 1.073 -6.208 1.00 2.00 C ATOM 573 CD LYS A 37 -12.416 2.199 -5.323 1.00 2.27 C ATOM 574 CE LYS A 37 -13.914 1.997 -5.092 1.00 2.94 C ATOM 575 NZ LYS A 37 -14.274 2.465 -3.724 1.00 3.31 N ATOM 0 H LYS A 37 -13.604 -0.305 -7.551 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.962 0.603 -9.628 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.074 2.167 -7.890 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -12.824 2.084 -7.867 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -12.474 0.171 -6.071 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -10.855 0.827 -5.919 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -11.889 2.210 -4.369 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -12.238 3.164 -5.796 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -14.485 2.549 -5.839 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -14.172 0.944 -5.207 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -15.293 2.328 -3.567 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -13.738 1.920 -3.019 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -14.042 3.475 -3.630 1.00 3.31 H new ATOM 589 N ALA A 38 -9.559 -0.088 -9.228 1.00 1.19 N ATOM 590 CA ALA A 38 -8.244 -0.715 -9.136 1.00 1.12 C ATOM 591 C ALA A 38 -7.161 0.207 -9.689 1.00 1.08 C ATOM 592 O ALA A 38 -7.435 1.328 -10.118 1.00 1.13 O ATOM 593 CB ALA A 38 -8.224 -2.029 -9.920 1.00 1.22 C ATOM 0 H ALA A 38 -9.649 0.615 -9.962 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.044 -0.912 -8.083 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.237 -2.484 -9.842 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -8.971 -2.709 -9.510 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.450 -1.831 -10.968 1.00 1.22 H new ATOM 599 N VAL A 39 -5.928 -0.288 -9.674 1.00 1.06 N ATOM 600 CA VAL A 39 -4.791 0.480 -10.174 1.00 1.05 C ATOM 601 C VAL A 39 -4.011 -0.346 -11.194 1.00 1.10 C ATOM 602 O VAL A 39 -4.058 -1.575 -11.191 1.00 1.14 O ATOM 603 CB VAL A 39 -3.856 0.870 -9.016 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.644 1.650 -9.545 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.615 1.747 -8.020 1.00 0.98 C ATOM 0 H VAL A 39 -5.690 -1.215 -9.322 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.169 1.385 -10.649 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.510 -0.040 -8.526 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -1.993 1.918 -8.713 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.093 1.030 -10.252 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -2.985 2.556 -10.046 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -3.952 2.023 -7.200 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -4.966 2.648 -8.522 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.469 1.195 -7.627 1.00 0.98 H new ATOM 615 N ILE A 40 -3.278 0.353 -12.053 1.00 1.16 N ATOM 616 CA ILE A 40 -2.466 -0.310 -13.067 1.00 1.25 C ATOM 617 C ILE A 40 -1.017 0.143 -12.931 1.00 1.21 C ATOM 618 O ILE A 40 -0.744 1.305 -12.631 1.00 1.20 O ATOM 619 CB ILE A 40 -2.962 0.025 -14.478 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.486 -0.177 -14.567 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.260 -0.883 -15.492 1.00 1.53 C ATOM 622 CD1 ILE A 40 -4.859 -1.628 -14.235 1.00 1.73 C ATOM 0 H ILE A 40 -3.229 1.372 -12.068 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.544 -1.387 -12.916 1.00 1.25 H new ATOM 0 HB ILE A 40 -2.732 1.067 -14.700 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.989 0.500 -13.877 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -4.834 0.073 -15.569 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -2.611 -0.647 -16.496 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.183 -0.725 -15.438 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.486 -1.925 -15.265 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -5.940 -1.751 -14.303 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -4.372 -2.300 -14.942 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.530 -1.866 -13.223 1.00 1.73 H new ATOM 634 N PHE A 41 -0.091 -0.783 -13.144 1.00 1.24 N ATOM 635 CA PHE A 41 1.327 -0.455 -13.028 1.00 1.23 C ATOM 636 C PHE A 41 2.051 -0.702 -14.345 1.00 1.38 C ATOM 637 O PHE A 41 1.711 -1.611 -15.102 1.00 1.49 O ATOM 638 CB PHE A 41 1.984 -1.298 -11.935 1.00 1.17 C ATOM 639 CG PHE A 41 1.575 -0.769 -10.582 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.817 0.570 -10.255 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.957 -1.615 -9.655 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.439 1.063 -9.002 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.579 -1.123 -8.401 1.00 0.87 C ATOM 644 CZ PHE A 41 0.820 0.218 -8.073 1.00 0.85 C ATOM 0 H PHE A 41 -0.289 -1.752 -13.394 1.00 1.24 H new ATOM 0 HA PHE A 41 1.401 0.601 -12.770 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.685 -2.341 -12.036 1.00 1.17 H new ATOM 0 HB3 PHE A 41 3.069 -1.266 -12.038 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.296 1.223 -10.970 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.772 -2.649 -9.907 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.625 2.097 -8.751 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.102 -1.777 -7.686 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.529 0.599 -7.105 1.00 0.85 H new ATOM 654 N LYS A 42 3.059 0.122 -14.600 1.00 1.40 N ATOM 655 CA LYS A 42 3.847 -0.003 -15.821 1.00 1.55 C ATOM 656 C LYS A 42 5.322 -0.143 -15.474 1.00 1.55 C ATOM 657 O LYS A 42 5.860 0.614 -14.666 1.00 1.50 O ATOM 658 CB LYS A 42 3.662 1.223 -16.720 1.00 1.64 C ATOM 659 CG LYS A 42 2.169 1.503 -16.910 1.00 2.00 C ATOM 660 CD LYS A 42 1.955 2.271 -18.216 1.00 2.06 C ATOM 661 CE LYS A 42 2.540 3.678 -18.085 1.00 2.75 C ATOM 662 NZ LYS A 42 2.664 4.294 -19.436 1.00 2.95 N ATOM 0 H LYS A 42 3.350 0.880 -13.982 1.00 1.40 H new ATOM 0 HA LYS A 42 3.503 -0.889 -16.354 1.00 1.55 H new ATOM 0 HB2 LYS A 42 4.151 2.090 -16.275 1.00 1.64 H new ATOM 0 HB3 LYS A 42 4.136 1.052 -17.687 1.00 1.64 H new ATOM 0 HG2 LYS A 42 1.612 0.566 -16.932 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.787 2.081 -16.069 1.00 2.00 H new ATOM 0 HD2 LYS A 42 2.432 1.743 -19.042 1.00 2.06 H new ATOM 0 HD3 LYS A 42 0.891 2.328 -18.446 1.00 2.06 H new ATOM 0 HE2 LYS A 42 1.900 4.292 -17.451 1.00 2.75 H new ATOM 0 HE3 LYS A 42 3.517 3.634 -17.603 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 3.062 5.251 -19.346 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 3.292 3.712 -20.027 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 1.725 4.350 -19.880 1.00 2.95 H new ATOM 676 N THR A 43 5.968 -1.124 -16.089 1.00 1.64 N ATOM 677 CA THR A 43 7.386 -1.366 -15.836 1.00 1.67 C ATOM 678 C THR A 43 8.228 -0.745 -16.954 1.00 1.80 C ATOM 679 O THR A 43 7.742 0.088 -17.719 1.00 1.84 O ATOM 680 CB THR A 43 7.663 -2.873 -15.757 1.00 1.74 C ATOM 681 OG1 THR A 43 7.518 -3.450 -17.047 1.00 1.89 O ATOM 682 CG2 THR A 43 6.676 -3.529 -14.788 1.00 1.67 C ATOM 0 H THR A 43 5.540 -1.761 -16.761 1.00 1.64 H new ATOM 0 HA THR A 43 7.655 -0.907 -14.885 1.00 1.67 H new ATOM 0 HB THR A 43 8.680 -3.035 -15.399 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.697 -4.412 -16.997 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.876 -4.599 -14.734 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.791 -3.088 -13.798 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.658 -3.367 -15.141 1.00 1.67 H new ATOM 690 N LYS A 44 9.493 -1.156 -17.043 1.00 1.88 N ATOM 691 CA LYS A 44 10.382 -0.628 -18.075 1.00 2.01 C ATOM 692 C LYS A 44 10.430 -1.563 -19.284 1.00 2.17 C ATOM 693 O LYS A 44 11.427 -1.610 -20.006 1.00 2.32 O ATOM 694 CB LYS A 44 11.799 -0.460 -17.523 1.00 2.03 C ATOM 695 CG LYS A 44 11.917 0.894 -16.819 1.00 2.23 C ATOM 696 CD LYS A 44 13.380 1.345 -16.823 1.00 2.47 C ATOM 697 CE LYS A 44 13.632 2.252 -18.029 1.00 2.77 C ATOM 698 NZ LYS A 44 13.529 1.452 -19.282 1.00 3.19 N ATOM 0 H LYS A 44 9.920 -1.843 -16.422 1.00 1.88 H new ATOM 0 HA LYS A 44 9.990 0.341 -18.385 1.00 2.01 H new ATOM 0 HB2 LYS A 44 12.026 -1.266 -16.825 1.00 2.03 H new ATOM 0 HB3 LYS A 44 12.526 -0.525 -18.333 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.296 1.634 -17.324 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.552 0.817 -15.795 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.610 1.877 -15.900 1.00 2.47 H new ATOM 0 HD3 LYS A 44 14.039 0.478 -16.863 1.00 2.47 H new ATOM 0 HE2 LYS A 44 12.907 3.066 -18.044 1.00 2.77 H new ATOM 0 HE3 LYS A 44 14.620 2.707 -17.955 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 13.942 1.989 -20.071 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 14.044 0.556 -19.165 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 12.529 1.252 -19.485 1.00 3.19 H new ATOM 712 N LEU A 45 9.346 -2.304 -19.501 1.00 2.17 N ATOM 713 CA LEU A 45 9.281 -3.228 -20.628 1.00 2.34 C ATOM 714 C LEU A 45 8.099 -2.896 -21.545 1.00 2.39 C ATOM 715 O LEU A 45 7.664 -3.731 -22.337 1.00 2.52 O ATOM 716 CB LEU A 45 9.125 -4.662 -20.117 1.00 2.37 C ATOM 717 CG LEU A 45 10.501 -5.321 -20.003 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.426 -6.493 -19.022 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.935 -5.835 -21.378 1.00 2.68 C ATOM 0 H LEU A 45 8.509 -2.283 -18.918 1.00 2.17 H new ATOM 0 HA LEU A 45 10.207 -3.131 -21.195 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.630 -4.660 -19.146 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.492 -5.234 -20.796 1.00 2.37 H new ATOM 0 HG LEU A 45 11.225 -4.590 -19.642 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.406 -6.963 -18.941 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.116 -6.128 -18.043 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.702 -7.224 -19.383 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.915 -6.305 -21.298 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.211 -6.566 -21.739 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.988 -5.001 -22.078 1.00 2.68 H new ATOM 731 N ALA A 46 7.583 -1.669 -21.434 1.00 2.31 N ATOM 732 CA ALA A 46 6.454 -1.249 -22.263 1.00 2.37 C ATOM 733 C ALA A 46 5.247 -2.153 -22.026 1.00 2.36 C ATOM 734 O ALA A 46 4.449 -2.397 -22.931 1.00 2.48 O ATOM 735 CB ALA A 46 6.831 -1.301 -23.745 1.00 2.57 C ATOM 0 H ALA A 46 7.925 -0.958 -20.787 1.00 2.31 H new ATOM 0 HA ALA A 46 6.199 -0.226 -21.987 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.980 -0.985 -24.348 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.674 -0.635 -23.930 1.00 2.57 H new ATOM 0 HB3 ALA A 46 7.109 -2.320 -24.014 1.00 2.57 H new ATOM 741 N LYS A 47 5.121 -2.647 -20.797 1.00 2.22 N ATOM 742 CA LYS A 47 4.006 -3.525 -20.453 1.00 2.20 C ATOM 743 C LYS A 47 3.265 -2.995 -19.231 1.00 2.02 C ATOM 744 O LYS A 47 3.849 -2.341 -18.366 1.00 1.89 O ATOM 745 CB LYS A 47 4.509 -4.939 -20.156 1.00 2.26 C ATOM 746 CG LYS A 47 3.317 -5.888 -20.013 1.00 2.67 C ATOM 747 CD LYS A 47 3.817 -7.333 -19.978 1.00 2.87 C ATOM 748 CE LYS A 47 4.086 -7.816 -21.405 1.00 3.20 C ATOM 749 NZ LYS A 47 2.812 -8.284 -22.019 1.00 3.49 N ATOM 0 H LYS A 47 5.768 -2.458 -20.032 1.00 2.22 H new ATOM 0 HA LYS A 47 3.327 -3.553 -21.305 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.163 -5.279 -20.959 1.00 2.26 H new ATOM 0 HB3 LYS A 47 5.100 -4.941 -19.240 1.00 2.26 H new ATOM 0 HG2 LYS A 47 2.765 -5.661 -19.101 1.00 2.67 H new ATOM 0 HG3 LYS A 47 2.627 -5.751 -20.846 1.00 2.67 H new ATOM 0 HD2 LYS A 47 4.728 -7.399 -19.383 1.00 2.87 H new ATOM 0 HD3 LYS A 47 3.076 -7.974 -19.500 1.00 2.87 H new ATOM 0 HE2 LYS A 47 4.513 -7.008 -21.999 1.00 3.20 H new ATOM 0 HE3 LYS A 47 4.816 -8.625 -21.395 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 2.994 -8.612 -22.989 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 2.422 -9.067 -21.456 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 2.129 -7.500 -22.042 1.00 3.49 H new ATOM 763 N ASP A 48 1.969 -3.286 -19.172 1.00 2.03 N ATOM 764 CA ASP A 48 1.146 -2.836 -18.051 1.00 1.88 C ATOM 765 C ASP A 48 0.603 -4.032 -17.278 1.00 1.86 C ATOM 766 O ASP A 48 0.352 -5.095 -17.845 1.00 2.00 O ATOM 767 CB ASP A 48 -0.027 -1.991 -18.552 1.00 1.92 C ATOM 768 CG ASP A 48 0.501 -0.829 -19.386 1.00 1.98 C ATOM 769 OD1 ASP A 48 1.216 -1.088 -20.341 1.00 2.28 O ATOM 770 OD2 ASP A 48 0.184 0.302 -19.059 1.00 2.27 O ATOM 0 H ASP A 48 1.469 -3.826 -19.878 1.00 2.03 H new ATOM 0 HA ASP A 48 1.772 -2.232 -17.394 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.701 -2.604 -19.150 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.604 -1.614 -17.708 1.00 1.92 H new ATOM 775 N ILE A 49 0.425 -3.846 -15.974 1.00 1.70 N ATOM 776 CA ILE A 49 -0.089 -4.916 -15.123 1.00 1.69 C ATOM 777 C ILE A 49 -1.150 -4.370 -14.173 1.00 1.56 C ATOM 778 O ILE A 49 -1.039 -3.249 -13.674 1.00 1.46 O ATOM 779 CB ILE A 49 1.044 -5.539 -14.300 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.200 -5.948 -15.230 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.522 -6.768 -13.548 1.00 1.71 C ATOM 782 CD1 ILE A 49 1.730 -6.998 -16.247 1.00 2.11 C ATOM 0 H ILE A 49 0.627 -2.973 -15.486 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.530 -5.678 -15.766 1.00 1.69 H new ATOM 0 HB ILE A 49 1.408 -4.807 -13.579 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.580 -5.071 -15.754 1.00 1.80 H new ATOM 0 HG13 ILE A 49 3.024 -6.349 -14.640 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.331 -7.208 -12.964 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.287 -6.470 -12.881 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.150 -7.502 -14.263 1.00 1.71 H new ATOM 0 HD11 ILE A 49 2.561 -7.274 -16.895 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.373 -7.882 -15.719 1.00 2.11 H new ATOM 0 HD13 ILE A 49 0.922 -6.584 -16.850 1.00 2.11 H new ATOM 794 N CYS A 50 -2.178 -5.175 -13.927 1.00 1.60 N ATOM 795 CA CYS A 50 -3.253 -4.762 -13.030 1.00 1.51 C ATOM 796 C CYS A 50 -2.810 -4.891 -11.579 1.00 1.38 C ATOM 797 O CYS A 50 -1.996 -5.747 -11.236 1.00 1.44 O ATOM 798 CB CYS A 50 -4.499 -5.620 -13.251 1.00 1.63 C ATOM 799 SG CYS A 50 -5.357 -5.063 -14.744 1.00 1.82 S ATOM 0 H CYS A 50 -2.290 -6.105 -14.330 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.491 -3.721 -13.247 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.219 -6.669 -13.349 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.162 -5.547 -12.389 1.00 1.63 H new ATOM 804 N ALA A 51 -3.355 -4.026 -10.731 1.00 1.23 N ATOM 805 CA ALA A 51 -3.008 -4.045 -9.313 1.00 1.13 C ATOM 806 C ALA A 51 -4.125 -3.428 -8.479 1.00 1.06 C ATOM 807 O ALA A 51 -4.701 -2.407 -8.848 1.00 1.05 O ATOM 808 CB ALA A 51 -1.718 -3.258 -9.072 1.00 1.03 C ATOM 0 H ALA A 51 -4.032 -3.310 -10.996 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.866 -5.084 -9.016 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.471 -3.280 -8.011 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.906 -3.707 -9.643 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.857 -2.225 -9.390 1.00 1.03 H new ATOM 814 N ASP A 52 -4.421 -4.058 -7.346 1.00 1.07 N ATOM 815 CA ASP A 52 -5.466 -3.564 -6.462 1.00 1.06 C ATOM 816 C ASP A 52 -4.866 -2.643 -5.397 1.00 0.96 C ATOM 817 O ASP A 52 -3.690 -2.767 -5.060 1.00 0.93 O ATOM 818 CB ASP A 52 -6.171 -4.731 -5.771 1.00 1.20 C ATOM 819 CG ASP A 52 -5.143 -5.611 -5.069 1.00 1.59 C ATOM 820 OD1 ASP A 52 -4.261 -6.114 -5.747 1.00 2.15 O ATOM 821 OD2 ASP A 52 -5.252 -5.770 -3.864 1.00 2.22 O ATOM 0 H ASP A 52 -3.955 -4.905 -7.022 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.186 -3.008 -7.062 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -6.895 -4.354 -5.049 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -6.726 -5.317 -6.503 1.00 1.20 H new ATOM 826 N PRO A 53 -5.658 -1.706 -4.849 1.00 0.98 N ATOM 827 CA PRO A 53 -5.162 -0.774 -3.818 1.00 1.00 C ATOM 828 C PRO A 53 -5.110 -1.383 -2.412 1.00 1.09 C ATOM 829 O PRO A 53 -4.817 -0.688 -1.439 1.00 1.21 O ATOM 830 CB PRO A 53 -6.185 0.353 -3.878 1.00 1.10 C ATOM 831 CG PRO A 53 -7.466 -0.235 -4.457 1.00 1.13 C ATOM 832 CD PRO A 53 -7.084 -1.514 -5.208 1.00 1.07 C ATOM 0 HA PRO A 53 -4.133 -0.469 -4.007 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.364 0.764 -2.884 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.821 1.171 -4.500 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.180 -0.455 -3.664 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.945 0.476 -5.130 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.695 -2.361 -4.897 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.217 -1.404 -6.284 1.00 1.07 H new ATOM 840 N LYS A 54 -5.393 -2.682 -2.308 1.00 1.09 N ATOM 841 CA LYS A 54 -5.366 -3.350 -1.009 1.00 1.23 C ATOM 842 C LYS A 54 -4.098 -4.198 -0.845 1.00 1.25 C ATOM 843 O LYS A 54 -4.017 -5.030 0.058 1.00 1.42 O ATOM 844 CB LYS A 54 -6.588 -4.257 -0.855 1.00 1.34 C ATOM 845 CG LYS A 54 -6.811 -4.573 0.627 1.00 1.87 C ATOM 846 CD LYS A 54 -7.310 -6.012 0.774 1.00 2.30 C ATOM 847 CE LYS A 54 -7.878 -6.216 2.180 1.00 2.83 C ATOM 848 NZ LYS A 54 -8.908 -7.292 2.147 1.00 3.39 N ATOM 0 H LYS A 54 -5.640 -3.283 -3.094 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.376 -2.575 -0.242 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -7.470 -3.769 -1.270 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.441 -5.180 -1.416 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -5.882 -4.441 1.181 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -7.537 -3.880 1.052 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.076 -6.220 0.027 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -6.493 -6.711 0.596 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -7.079 -6.483 2.872 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.318 -5.288 2.545 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -9.295 -7.432 3.102 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -9.675 -7.019 1.499 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -8.474 -8.178 1.816 1.00 3.39 H new ATOM 862 N LYS A 55 -3.108 -3.983 -1.716 1.00 1.14 N ATOM 863 CA LYS A 55 -1.864 -4.745 -1.631 1.00 1.19 C ATOM 864 C LYS A 55 -0.780 -3.914 -0.952 1.00 1.18 C ATOM 865 O LYS A 55 -0.814 -2.684 -0.977 1.00 1.12 O ATOM 866 CB LYS A 55 -1.389 -5.155 -3.029 1.00 1.15 C ATOM 867 CG LYS A 55 -1.833 -6.590 -3.322 1.00 1.31 C ATOM 868 CD LYS A 55 -0.975 -7.565 -2.512 1.00 1.80 C ATOM 869 CE LYS A 55 -1.319 -9.001 -2.910 1.00 2.02 C ATOM 870 NZ LYS A 55 -1.188 -9.890 -1.721 1.00 2.31 N ATOM 0 H LYS A 55 -3.143 -3.301 -2.473 1.00 1.14 H new ATOM 0 HA LYS A 55 -2.054 -5.642 -1.041 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.800 -4.477 -3.777 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.303 -5.080 -3.092 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.885 -6.716 -3.066 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.736 -6.802 -4.387 1.00 1.31 H new ATOM 0 HD2 LYS A 55 0.082 -7.370 -2.691 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -1.150 -7.420 -1.446 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -2.335 -9.048 -3.302 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -0.654 -9.339 -3.705 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -1.422 -10.867 -1.991 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -0.211 -9.853 -1.366 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -1.840 -9.571 -0.976 1.00 2.31 H new ATOM 884 N LYS A 56 0.183 -4.601 -0.340 1.00 1.29 N ATOM 885 CA LYS A 56 1.273 -3.921 0.349 1.00 1.34 C ATOM 886 C LYS A 56 2.263 -3.334 -0.649 1.00 1.24 C ATOM 887 O LYS A 56 2.847 -2.275 -0.414 1.00 1.23 O ATOM 888 CB LYS A 56 2.012 -4.891 1.273 1.00 1.51 C ATOM 889 CG LYS A 56 1.042 -5.431 2.325 1.00 2.15 C ATOM 890 CD LYS A 56 1.797 -5.693 3.629 1.00 2.42 C ATOM 891 CE LYS A 56 2.172 -4.361 4.279 1.00 3.16 C ATOM 892 NZ LYS A 56 2.670 -4.605 5.662 1.00 3.69 N ATOM 0 H LYS A 56 0.229 -5.619 -0.308 1.00 1.29 H new ATOM 0 HA LYS A 56 0.839 -3.115 0.940 1.00 1.34 H new ATOM 0 HB2 LYS A 56 2.432 -5.713 0.694 1.00 1.51 H new ATOM 0 HB3 LYS A 56 2.846 -4.384 1.758 1.00 1.51 H new ATOM 0 HG2 LYS A 56 0.238 -4.715 2.495 1.00 2.15 H new ATOM 0 HG3 LYS A 56 0.579 -6.351 1.969 1.00 2.15 H new ATOM 0 HD2 LYS A 56 1.178 -6.279 4.308 1.00 2.42 H new ATOM 0 HD3 LYS A 56 2.695 -6.278 3.430 1.00 2.42 H new ATOM 0 HE2 LYS A 56 2.938 -3.859 3.688 1.00 3.16 H new ATOM 0 HE3 LYS A 56 1.306 -3.700 4.304 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 2.925 -3.699 6.104 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 1.925 -5.066 6.223 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 3.508 -5.220 5.626 1.00 3.69 H new ATOM 906 N TRP A 57 2.447 -4.025 -1.769 1.00 1.22 N ATOM 907 CA TRP A 57 3.368 -3.546 -2.789 1.00 1.16 C ATOM 908 C TRP A 57 2.676 -2.527 -3.695 1.00 1.02 C ATOM 909 O TRP A 57 3.323 -1.650 -4.269 1.00 0.98 O ATOM 910 CB TRP A 57 3.926 -4.706 -3.626 1.00 1.22 C ATOM 911 CG TRP A 57 2.824 -5.425 -4.340 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.098 -6.445 -3.826 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.323 -5.206 -5.690 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.180 -6.863 -4.774 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.280 -6.130 -5.939 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.667 -4.304 -6.712 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.604 -6.156 -7.160 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.989 -4.328 -7.940 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.960 -5.253 -8.164 1.00 1.20 C ATOM 0 H TRP A 57 1.979 -4.904 -1.990 1.00 1.22 H new ATOM 0 HA TRP A 57 4.204 -3.062 -2.283 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.646 -4.324 -4.350 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.461 -5.402 -2.980 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.216 -6.864 -2.838 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.512 -7.620 -4.629 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.459 -3.587 -6.551 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.189 -6.870 -7.327 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.262 -3.630 -8.717 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.443 -5.267 -9.112 1.00 1.20 H new ATOM 930 N VAL A 58 1.351 -2.638 -3.805 1.00 0.97 N ATOM 931 CA VAL A 58 0.591 -1.704 -4.628 1.00 0.87 C ATOM 932 C VAL A 58 0.404 -0.391 -3.876 1.00 0.89 C ATOM 933 O VAL A 58 0.547 0.690 -4.444 1.00 0.88 O ATOM 934 CB VAL A 58 -0.783 -2.283 -4.990 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.548 -1.292 -5.876 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.594 -3.599 -5.746 1.00 0.93 C ATOM 0 H VAL A 58 0.792 -3.354 -3.342 1.00 0.97 H new ATOM 0 HA VAL A 58 1.148 -1.529 -5.548 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.351 -2.461 -4.077 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.523 -1.708 -6.130 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.683 -0.353 -5.339 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.982 -1.109 -6.790 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.568 -4.013 -6.005 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.024 -3.417 -6.657 1.00 0.93 H new ATOM 0 HG23 VAL A 58 -0.055 -4.306 -5.116 1.00 0.93 H new ATOM 946 N GLN A 59 0.080 -0.494 -2.590 1.00 0.99 N ATOM 947 CA GLN A 59 -0.120 0.701 -1.779 1.00 1.08 C ATOM 948 C GLN A 59 1.183 1.485 -1.688 1.00 1.13 C ATOM 949 O GLN A 59 1.190 2.715 -1.738 1.00 1.21 O ATOM 950 CB GLN A 59 -0.606 0.342 -0.369 1.00 1.22 C ATOM 951 CG GLN A 59 0.397 -0.595 0.311 1.00 1.67 C ATOM 952 CD GLN A 59 1.424 0.227 1.081 1.00 2.01 C ATOM 953 OE1 GLN A 59 1.151 1.360 1.479 1.00 2.67 O ATOM 954 NE2 GLN A 59 2.602 -0.280 1.320 1.00 2.31 N ATOM 0 H GLN A 59 -0.048 -1.376 -2.095 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.885 1.312 -2.258 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.728 1.249 0.224 1.00 1.22 H new ATOM 0 HB3 GLN A 59 -1.584 -0.137 -0.424 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -0.124 -1.272 0.988 1.00 1.67 H new ATOM 0 HG3 GLN A 59 0.896 -1.213 -0.435 1.00 1.67 H new ATOM 0 HE21 GLN A 59 2.830 -1.218 0.991 1.00 2.31 H new ATOM 0 HE22 GLN A 59 3.295 0.262 1.836 1.00 2.31 H new ATOM 963 N ASP A 60 2.288 0.754 -1.577 1.00 1.13 N ATOM 964 CA ASP A 60 3.593 1.391 -1.507 1.00 1.20 C ATOM 965 C ASP A 60 3.972 1.913 -2.886 1.00 1.12 C ATOM 966 O ASP A 60 4.575 2.978 -3.024 1.00 1.20 O ATOM 967 CB ASP A 60 4.656 0.397 -1.030 1.00 1.26 C ATOM 968 CG ASP A 60 5.669 1.115 -0.144 1.00 1.41 C ATOM 969 OD1 ASP A 60 5.309 1.473 0.965 1.00 1.75 O ATOM 970 OD2 ASP A 60 6.791 1.298 -0.589 1.00 1.87 O ATOM 0 H ASP A 60 2.305 -0.265 -1.534 1.00 1.13 H new ATOM 0 HA ASP A 60 3.543 2.215 -0.796 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.186 -0.416 -0.477 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.160 -0.050 -1.887 1.00 1.26 H new ATOM 975 N SER A 61 3.593 1.150 -3.907 1.00 1.01 N ATOM 976 CA SER A 61 3.876 1.536 -5.284 1.00 0.96 C ATOM 977 C SER A 61 3.109 2.804 -5.635 1.00 0.98 C ATOM 978 O SER A 61 3.668 3.757 -6.178 1.00 1.05 O ATOM 979 CB SER A 61 3.470 0.419 -6.247 1.00 0.90 C ATOM 980 OG SER A 61 4.583 -0.436 -6.470 1.00 0.96 O ATOM 0 H SER A 61 3.093 0.267 -3.808 1.00 1.01 H new ATOM 0 HA SER A 61 4.947 1.717 -5.378 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.637 -0.149 -5.833 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.128 0.843 -7.191 1.00 0.90 H new ATOM 0 HG SER A 61 4.584 -1.153 -5.802 1.00 0.96 H new ATOM 986 N MET A 62 1.820 2.804 -5.310 1.00 0.97 N ATOM 987 CA MET A 62 0.976 3.962 -5.586 1.00 1.03 C ATOM 988 C MET A 62 1.469 5.172 -4.802 1.00 1.17 C ATOM 989 O MET A 62 1.612 6.267 -5.345 1.00 1.25 O ATOM 990 CB MET A 62 -0.476 3.672 -5.200 1.00 1.03 C ATOM 991 CG MET A 62 -1.412 4.543 -6.039 1.00 1.58 C ATOM 992 SD MET A 62 -3.131 4.143 -5.634 1.00 1.92 S ATOM 993 CE MET A 62 -3.448 5.568 -4.565 1.00 1.85 C ATOM 0 H MET A 62 1.341 2.024 -4.860 1.00 0.97 H new ATOM 0 HA MET A 62 1.029 4.173 -6.654 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.702 2.618 -5.360 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.628 3.873 -4.140 1.00 1.03 H new ATOM 0 HG2 MET A 62 -1.217 5.598 -5.844 1.00 1.58 H new ATOM 0 HG3 MET A 62 -1.229 4.375 -7.100 1.00 1.58 H new ATOM 0 HE1 MET A 62 -4.472 5.524 -4.195 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.756 5.552 -3.723 1.00 1.85 H new ATOM 0 HE3 MET A 62 -3.307 6.488 -5.133 1.00 1.85 H new ATOM 1003 N LYS A 63 1.735 4.959 -3.517 1.00 1.24 N ATOM 1004 CA LYS A 63 2.222 6.038 -2.663 1.00 1.40 C ATOM 1005 C LYS A 63 3.605 6.478 -3.127 1.00 1.44 C ATOM 1006 O LYS A 63 3.950 7.659 -3.082 1.00 1.58 O ATOM 1007 CB LYS A 63 2.304 5.578 -1.207 1.00 1.47 C ATOM 1008 CG LYS A 63 2.050 6.768 -0.280 1.00 1.72 C ATOM 1009 CD LYS A 63 0.543 6.985 -0.132 1.00 1.92 C ATOM 1010 CE LYS A 63 0.268 7.839 1.107 1.00 2.24 C ATOM 1011 NZ LYS A 63 0.502 9.275 0.784 1.00 2.73 N ATOM 0 H LYS A 63 1.623 4.060 -3.048 1.00 1.24 H new ATOM 0 HA LYS A 63 1.525 6.873 -2.733 1.00 1.40 H new ATOM 0 HB2 LYS A 63 1.569 4.795 -1.020 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.285 5.149 -1.005 1.00 1.47 H new ATOM 0 HG2 LYS A 63 2.500 6.585 0.696 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.520 7.665 -0.684 1.00 1.72 H new ATOM 0 HD2 LYS A 63 0.147 7.477 -1.021 1.00 1.92 H new ATOM 0 HD3 LYS A 63 0.034 6.025 -0.045 1.00 1.92 H new ATOM 0 HE2 LYS A 63 -0.759 7.693 1.441 1.00 2.24 H new ATOM 0 HE3 LYS A 63 0.917 7.529 1.926 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 0.315 9.855 1.627 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 1.489 9.407 0.485 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 -0.135 9.566 0.015 1.00 2.73 H new ATOM 1025 N TYR A 64 4.388 5.505 -3.582 1.00 1.34 N ATOM 1026 CA TYR A 64 5.735 5.780 -4.066 1.00 1.39 C ATOM 1027 C TYR A 64 5.669 6.660 -5.311 1.00 1.43 C ATOM 1028 O TYR A 64 6.374 7.664 -5.417 1.00 1.56 O ATOM 1029 CB TYR A 64 6.452 4.456 -4.384 1.00 1.30 C ATOM 1030 CG TYR A 64 7.815 4.708 -4.993 1.00 1.35 C ATOM 1031 CD1 TYR A 64 8.807 5.366 -4.257 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.079 4.281 -6.299 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.065 5.594 -4.828 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.334 4.509 -6.870 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.329 5.166 -6.135 1.00 1.48 C ATOM 1036 OH TYR A 64 11.568 5.390 -6.699 1.00 1.57 O ATOM 0 H TYR A 64 4.114 4.523 -3.625 1.00 1.34 H new ATOM 0 HA TYR A 64 6.295 6.308 -3.294 1.00 1.39 H new ATOM 0 HB2 TYR A 64 6.560 3.869 -3.472 1.00 1.30 H new ATOM 0 HB3 TYR A 64 5.846 3.867 -5.072 1.00 1.30 H new ATOM 0 HD1 TYR A 64 8.602 5.698 -3.250 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.312 3.775 -6.866 1.00 1.54 H new ATOM 0 HE1 TYR A 64 10.832 6.100 -4.260 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.537 4.179 -7.878 1.00 1.59 H new ATOM 0 HH TYR A 64 11.583 5.029 -7.610 1.00 1.57 H new ATOM 1046 N LEU A 65 4.815 6.274 -6.249 1.00 1.34 N ATOM 1047 CA LEU A 65 4.668 7.039 -7.477 1.00 1.41 C ATOM 1048 C LEU A 65 3.976 8.359 -7.184 1.00 1.53 C ATOM 1049 O LEU A 65 4.364 9.410 -7.689 1.00 1.67 O ATOM 1050 CB LEU A 65 3.855 6.255 -8.507 1.00 1.32 C ATOM 1051 CG LEU A 65 4.695 5.091 -9.036 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.847 4.231 -9.973 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.899 5.642 -9.802 1.00 1.41 C ATOM 0 H LEU A 65 4.221 5.447 -6.184 1.00 1.34 H new ATOM 0 HA LEU A 65 5.661 7.229 -7.884 1.00 1.41 H new ATOM 0 HB2 LEU A 65 2.938 5.880 -8.054 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.560 6.908 -9.328 1.00 1.32 H new ATOM 0 HG LEU A 65 5.040 4.483 -8.200 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.447 3.402 -10.349 1.00 1.21 H new ATOM 0 HD12 LEU A 65 2.987 3.839 -9.429 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.501 4.837 -10.810 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.499 4.815 -10.180 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.552 6.250 -10.638 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.505 6.255 -9.135 1.00 1.41 H new ATOM 1065 N ASP A 66 2.952 8.293 -6.349 1.00 1.50 N ATOM 1066 CA ASP A 66 2.213 9.491 -5.975 1.00 1.63 C ATOM 1067 C ASP A 66 3.114 10.461 -5.205 1.00 1.79 C ATOM 1068 O ASP A 66 2.842 11.660 -5.144 1.00 1.95 O ATOM 1069 CB ASP A 66 1.012 9.128 -5.099 1.00 1.59 C ATOM 1070 CG ASP A 66 -0.166 8.742 -5.985 1.00 1.51 C ATOM 1071 OD1 ASP A 66 -0.931 9.624 -6.339 1.00 1.79 O ATOM 1072 OD2 ASP A 66 -0.287 7.569 -6.296 1.00 1.88 O ATOM 0 H ASP A 66 2.615 7.431 -5.920 1.00 1.50 H new ATOM 0 HA ASP A 66 1.865 9.968 -6.891 1.00 1.63 H new ATOM 0 HB2 ASP A 66 1.268 8.301 -4.436 1.00 1.59 H new ATOM 0 HB3 ASP A 66 0.742 9.973 -4.465 1.00 1.59 H new ATOM 1077 N GLN A 67 4.182 9.930 -4.604 1.00 1.77 N ATOM 1078 CA GLN A 67 5.099 10.761 -3.830 1.00 1.93 C ATOM 1079 C GLN A 67 5.882 11.720 -4.726 1.00 1.94 C ATOM 1080 O GLN A 67 6.107 12.875 -4.363 1.00 1.94 O ATOM 1081 CB GLN A 67 6.087 9.886 -3.054 1.00 1.99 C ATOM 1082 CG GLN A 67 5.506 9.557 -1.678 1.00 2.39 C ATOM 1083 CD GLN A 67 5.785 10.710 -0.719 1.00 2.65 C ATOM 1084 OE1 GLN A 67 5.470 11.863 -1.014 1.00 3.11 O ATOM 1085 NE2 GLN A 67 6.364 10.466 0.424 1.00 3.00 N ATOM 0 H GLN A 67 4.429 8.941 -4.639 1.00 1.77 H new ATOM 0 HA GLN A 67 4.496 11.346 -3.135 1.00 1.93 H new ATOM 0 HB2 GLN A 67 6.286 8.967 -3.605 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.039 10.404 -2.944 1.00 1.99 H new ATOM 0 HG2 GLN A 67 4.432 9.387 -1.756 1.00 2.39 H new ATOM 0 HG3 GLN A 67 5.948 8.637 -1.296 1.00 2.39 H new ATOM 0 HE21 GLN A 67 6.625 9.511 0.670 1.00 3.00 H new ATOM 0 HE22 GLN A 67 6.555 11.230 1.072 1.00 3.00 H new