USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 478 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 14 TYR OH : rot 180:sc= -0.409 USER MOD Set 2.2: A 36 GLN : amide:sc= -6.68! C(o=-7.1!,f=-7.7!) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 15 SER OG : rot -140:sc= -1.1 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.298 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -77:sc= 0.658! USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -1.25 K(o=-1.3,f=-0.67) USER MOD Single : A 33 SER OG : rot 180:sc= 0.043 USER MOD Single : A 35 SER OG : rot 180:sc= 0.00357 USER MOD Single : A 43 THR OG1 : rot 140:sc= -0.691 USER MOD Single : A 44 LYS NZ :NH3+ -161:sc= 0.67 (180deg=0.477) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -166:sc= 0.559 USER MOD Single : A 52 HIS : no HD1:sc= -5.29! C(o=-5.3!,f=-6.4!) 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= -0.0146 X(o=-0.015,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot -105:sc= -0.0119 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 9.613 -2.644 -4.044 1.00 0.00 N ATOM 138 CA CYS A 10 8.727 -2.981 -5.195 1.00 0.00 C ATOM 139 C CYS A 10 7.608 -3.919 -4.735 1.00 0.00 C ATOM 140 O CYS A 10 7.281 -3.981 -3.567 1.00 0.00 O ATOM 141 CB CYS A 10 9.640 -3.686 -6.201 1.00 0.00 C ATOM 142 SG CYS A 10 11.045 -2.618 -6.611 1.00 0.00 S ATOM 0 HA CYS A 10 8.250 -2.101 -5.626 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.997 -4.628 -5.784 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.081 -3.929 -7.105 1.00 0.00 H new ATOM 147 N CYS A 11 7.019 -4.652 -5.640 1.00 0.00 N ATOM 148 CA CYS A 11 5.925 -5.584 -5.241 1.00 0.00 C ATOM 149 C CYS A 11 5.948 -6.838 -6.121 1.00 0.00 C ATOM 150 O CYS A 11 6.311 -6.789 -7.279 1.00 0.00 O ATOM 151 CB CYS A 11 4.629 -4.802 -5.458 1.00 0.00 C ATOM 152 SG CYS A 11 4.242 -3.843 -3.970 1.00 0.00 S ATOM 0 H CYS A 11 7.246 -4.647 -6.634 1.00 0.00 H new ATOM 0 HA CYS A 11 6.029 -5.918 -4.209 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.733 -4.137 -6.315 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.812 -5.487 -5.684 1.00 0.00 H new ATOM 157 N PHE A 12 5.561 -7.959 -5.579 1.00 0.00 N ATOM 158 CA PHE A 12 5.556 -9.214 -6.382 1.00 0.00 C ATOM 159 C PHE A 12 4.633 -10.249 -5.733 1.00 0.00 C ATOM 160 O PHE A 12 4.862 -11.439 -5.815 1.00 0.00 O ATOM 161 CB PHE A 12 7.005 -9.702 -6.367 1.00 0.00 C ATOM 162 CG PHE A 12 7.667 -9.364 -7.682 1.00 0.00 C ATOM 163 CD1 PHE A 12 7.120 -9.832 -8.883 1.00 0.00 C ATOM 164 CD2 PHE A 12 8.829 -8.583 -7.699 1.00 0.00 C ATOM 165 CE1 PHE A 12 7.736 -9.519 -10.101 1.00 0.00 C ATOM 166 CE2 PHE A 12 9.444 -8.269 -8.917 1.00 0.00 C ATOM 167 CZ PHE A 12 8.897 -8.737 -10.118 1.00 0.00 C ATOM 0 H PHE A 12 5.248 -8.061 -4.614 1.00 0.00 H new ATOM 0 HA PHE A 12 5.193 -9.055 -7.397 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.548 -9.236 -5.545 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.035 -10.779 -6.199 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.223 -10.434 -8.870 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.251 -8.223 -6.772 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.315 -9.881 -11.027 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.340 -7.666 -8.930 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.371 -8.495 -11.058 1.00 0.00 H new ATOM 177 N GLN A 13 3.591 -9.801 -5.087 1.00 0.00 N ATOM 178 CA GLN A 13 2.651 -10.754 -4.432 1.00 0.00 C ATOM 179 C GLN A 13 1.393 -10.012 -3.971 1.00 0.00 C ATOM 180 O GLN A 13 1.335 -9.487 -2.877 1.00 0.00 O ATOM 181 CB GLN A 13 3.422 -11.310 -3.233 1.00 0.00 C ATOM 182 CG GLN A 13 2.740 -12.584 -2.729 1.00 0.00 C ATOM 183 CD GLN A 13 3.379 -13.016 -1.408 1.00 0.00 C ATOM 184 OE1 GLN A 13 4.383 -12.467 -0.998 1.00 0.00 O ATOM 185 NE2 GLN A 13 2.838 -13.983 -0.719 1.00 0.00 N ATOM 0 H GLN A 13 3.350 -8.815 -4.985 1.00 0.00 H new ATOM 0 HA GLN A 13 2.324 -11.547 -5.105 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.452 -11.525 -3.518 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.461 -10.567 -2.437 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.674 -12.407 -2.589 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.837 -13.378 -3.469 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.995 -14.444 -1.062 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.258 -14.278 0.163 1.00 0.00 H new ATOM 194 N TYR A 14 0.389 -9.960 -4.803 1.00 0.00 N ATOM 195 CA TYR A 14 -0.863 -9.245 -4.420 1.00 0.00 C ATOM 196 C TYR A 14 -1.792 -10.183 -3.645 1.00 0.00 C ATOM 197 O TYR A 14 -1.999 -11.319 -4.023 1.00 0.00 O ATOM 198 CB TYR A 14 -1.515 -8.825 -5.743 1.00 0.00 C ATOM 199 CG TYR A 14 -0.507 -8.119 -6.625 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.401 -7.208 -6.068 1.00 0.00 C ATOM 201 CD2 TYR A 14 -0.481 -8.379 -8.000 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.332 -6.559 -6.888 1.00 0.00 C ATOM 203 CE2 TYR A 14 0.450 -7.730 -8.819 1.00 0.00 C ATOM 204 CZ TYR A 14 1.357 -6.820 -8.263 1.00 0.00 C ATOM 205 OH TYR A 14 2.276 -6.181 -9.070 1.00 0.00 O ATOM 0 H TYR A 14 0.381 -10.382 -5.732 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.661 -8.388 -3.778 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.907 -9.702 -6.258 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.361 -8.166 -5.546 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.383 -7.007 -5.007 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.180 -9.081 -8.429 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.031 -5.856 -6.459 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.469 -7.931 -9.880 1.00 0.00 H new ATOM 0 HH TYR A 14 2.158 -6.476 -9.997 1.00 0.00 H new ATOM 215 N SER A 15 -2.356 -9.716 -2.564 1.00 0.00 N ATOM 216 CA SER A 15 -3.272 -10.578 -1.768 1.00 0.00 C ATOM 217 C SER A 15 -4.730 -10.218 -2.067 1.00 0.00 C ATOM 218 O SER A 15 -5.112 -9.065 -2.037 1.00 0.00 O ATOM 219 CB SER A 15 -2.933 -10.279 -0.309 1.00 0.00 C ATOM 220 OG SER A 15 -1.528 -10.108 -0.179 1.00 0.00 O ATOM 0 H SER A 15 -2.221 -8.773 -2.198 1.00 0.00 H new ATOM 0 HA SER A 15 -3.152 -11.635 -2.004 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.452 -9.379 0.020 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.272 -11.094 0.330 1.00 0.00 H new ATOM 0 HG SER A 15 -1.222 -10.531 0.650 1.00 0.00 H new ATOM 226 N HIS A 16 -5.545 -11.194 -2.357 1.00 0.00 N ATOM 227 CA HIS A 16 -6.978 -10.906 -2.661 1.00 0.00 C ATOM 228 C HIS A 16 -7.842 -11.108 -1.412 1.00 0.00 C ATOM 229 O HIS A 16 -8.340 -12.187 -1.159 1.00 0.00 O ATOM 230 CB HIS A 16 -7.362 -11.912 -3.746 1.00 0.00 C ATOM 231 CG HIS A 16 -8.580 -11.418 -4.476 1.00 0.00 C ATOM 232 ND1 HIS A 16 -9.823 -12.015 -4.331 1.00 0.00 N ATOM 233 CD2 HIS A 16 -8.762 -10.382 -5.359 1.00 0.00 C ATOM 234 CE1 HIS A 16 -10.690 -11.339 -5.107 1.00 0.00 C ATOM 235 NE2 HIS A 16 -10.095 -10.334 -5.756 1.00 0.00 N ATOM 0 H HIS A 16 -5.282 -12.179 -2.397 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.130 -9.876 -2.985 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.535 -12.045 -4.444 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.562 -12.886 -3.300 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -7.988 -9.707 -5.694 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -11.739 -11.580 -5.195 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.525 -9.674 -6.403 1.00 0.00 H new ATOM 243 N LYS A 17 -8.025 -10.076 -0.629 1.00 0.00 N ATOM 244 CA LYS A 17 -8.861 -10.206 0.604 1.00 0.00 C ATOM 245 C LYS A 17 -8.934 -8.856 1.336 1.00 0.00 C ATOM 246 O LYS A 17 -7.929 -8.195 1.502 1.00 0.00 O ATOM 247 CB LYS A 17 -8.141 -11.240 1.473 1.00 0.00 C ATOM 248 CG LYS A 17 -9.139 -12.301 1.940 1.00 0.00 C ATOM 249 CD LYS A 17 -9.481 -12.064 3.412 1.00 0.00 C ATOM 250 CE LYS A 17 -10.374 -13.198 3.920 1.00 0.00 C ATOM 251 NZ LYS A 17 -11.611 -12.524 4.403 1.00 0.00 N ATOM 0 H LYS A 17 -7.632 -9.149 -0.789 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.883 -10.507 0.376 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.335 -11.708 0.907 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.684 -10.752 2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.044 -12.257 1.333 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.716 -13.297 1.809 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.568 -12.014 4.005 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.990 -11.107 3.528 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.597 -13.911 3.126 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.888 -13.754 4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.275 -13.237 4.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.368 -11.856 5.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.055 -12.008 3.617 1.00 0.00 H new ATOM 265 N PRO A 18 -10.122 -8.488 1.757 1.00 0.00 N ATOM 266 CA PRO A 18 -10.302 -7.204 2.480 1.00 0.00 C ATOM 267 C PRO A 18 -9.723 -7.308 3.892 1.00 0.00 C ATOM 268 O PRO A 18 -10.240 -8.011 4.736 1.00 0.00 O ATOM 269 CB PRO A 18 -11.816 -7.025 2.529 1.00 0.00 C ATOM 270 CG PRO A 18 -12.371 -8.407 2.420 1.00 0.00 C ATOM 271 CD PRO A 18 -11.392 -9.213 1.606 1.00 0.00 C ATOM 0 HA PRO A 18 -9.796 -6.367 1.999 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.127 -6.547 3.458 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.166 -6.393 1.712 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.505 -8.847 3.408 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.350 -8.393 1.942 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.314 -10.236 1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.696 -9.273 0.561 1.00 0.00 H new ATOM 279 N LEU A 19 -8.655 -6.611 4.153 1.00 0.00 N ATOM 280 CA LEU A 19 -8.045 -6.667 5.510 1.00 0.00 C ATOM 281 C LEU A 19 -8.960 -5.970 6.522 1.00 0.00 C ATOM 282 O LEU A 19 -9.650 -5.030 6.181 1.00 0.00 O ATOM 283 CB LEU A 19 -6.721 -5.915 5.373 1.00 0.00 C ATOM 284 CG LEU A 19 -5.630 -6.647 6.157 1.00 0.00 C ATOM 285 CD1 LEU A 19 -4.363 -6.736 5.307 1.00 0.00 C ATOM 286 CD2 LEU A 19 -5.325 -5.876 7.444 1.00 0.00 C ATOM 0 H LEU A 19 -8.177 -6.005 3.486 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.899 -7.688 5.863 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.440 -5.841 4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.830 -4.897 5.746 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.973 -7.652 6.405 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.586 -7.258 5.866 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.578 -7.282 4.389 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.020 -5.732 5.059 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.548 -6.396 8.004 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.982 -4.872 7.194 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.228 -5.810 8.051 1.00 0.00 H new ATOM 298 N PRO A 20 -8.936 -6.447 7.741 1.00 0.00 N ATOM 299 CA PRO A 20 -9.779 -5.844 8.801 1.00 0.00 C ATOM 300 C PRO A 20 -9.285 -4.432 9.125 1.00 0.00 C ATOM 301 O PRO A 20 -8.216 -4.244 9.670 1.00 0.00 O ATOM 302 CB PRO A 20 -9.599 -6.790 9.987 1.00 0.00 C ATOM 303 CG PRO A 20 -8.289 -7.465 9.743 1.00 0.00 C ATOM 304 CD PRO A 20 -8.135 -7.570 8.249 1.00 0.00 C ATOM 0 HA PRO A 20 -10.826 -5.737 8.518 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.593 -6.244 10.931 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.412 -7.514 10.043 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.470 -6.892 10.178 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.269 -8.452 10.206 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.091 -7.487 7.946 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.501 -8.526 7.874 1.00 0.00 H new ATOM 312 N TRP A 21 -10.057 -3.436 8.778 1.00 0.00 N ATOM 313 CA TRP A 21 -9.643 -2.026 9.043 1.00 0.00 C ATOM 314 C TRP A 21 -9.141 -1.865 10.478 1.00 0.00 C ATOM 315 O TRP A 21 -8.333 -1.004 10.767 1.00 0.00 O ATOM 316 CB TRP A 21 -10.904 -1.203 8.801 1.00 0.00 C ATOM 317 CG TRP A 21 -11.160 -1.161 7.332 1.00 0.00 C ATOM 318 CD1 TRP A 21 -12.072 -1.915 6.679 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.497 -0.352 6.320 1.00 0.00 C ATOM 320 NE1 TRP A 21 -12.014 -1.618 5.330 1.00 0.00 N ATOM 321 CE2 TRP A 21 -11.058 -0.659 5.059 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.474 0.612 6.374 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -10.617 -0.035 3.893 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.030 1.243 5.202 1.00 0.00 C ATOM 325 CH2 TRP A 21 -9.600 0.919 3.964 1.00 0.00 C ATOM 0 H TRP A 21 -10.962 -3.539 8.319 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.820 -1.708 8.403 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.753 -1.646 9.322 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.780 -0.194 9.194 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.737 -2.632 7.136 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.605 -2.054 4.622 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -9.028 0.868 7.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.059 -0.288 2.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.245 1.982 5.255 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.253 1.407 3.065 1.00 0.00 H new ATOM 336 N THR A 22 -9.595 -2.691 11.376 1.00 0.00 N ATOM 337 CA THR A 22 -9.117 -2.581 12.780 1.00 0.00 C ATOM 338 C THR A 22 -7.621 -2.895 12.824 1.00 0.00 C ATOM 339 O THR A 22 -6.882 -2.360 13.627 1.00 0.00 O ATOM 340 CB THR A 22 -9.912 -3.630 13.554 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.965 -4.833 12.801 1.00 0.00 O ATOM 342 CG2 THR A 22 -11.332 -3.117 13.802 1.00 0.00 C ATOM 0 H THR A 22 -10.272 -3.433 11.200 1.00 0.00 H new ATOM 0 HA THR A 22 -9.257 -1.585 13.201 1.00 0.00 H new ATOM 0 HB THR A 22 -9.426 -3.822 14.511 1.00 0.00 H new ATOM 0 HG1 THR A 22 -10.474 -5.508 13.298 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.898 -3.867 14.355 1.00 0.00 H new ATOM 0 HG22 THR A 22 -11.290 -2.195 14.381 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.821 -2.924 12.847 1.00 0.00 H new ATOM 350 N TRP A 23 -7.174 -3.756 11.951 1.00 0.00 N ATOM 351 CA TRP A 23 -5.731 -4.114 11.915 1.00 0.00 C ATOM 352 C TRP A 23 -5.040 -3.421 10.737 1.00 0.00 C ATOM 353 O TRP A 23 -3.901 -3.704 10.427 1.00 0.00 O ATOM 354 CB TRP A 23 -5.708 -5.631 11.732 1.00 0.00 C ATOM 355 CG TRP A 23 -4.950 -6.258 12.857 1.00 0.00 C ATOM 356 CD1 TRP A 23 -5.057 -5.905 14.158 1.00 0.00 C ATOM 357 CD2 TRP A 23 -3.976 -7.338 12.803 1.00 0.00 C ATOM 358 NE1 TRP A 23 -4.210 -6.701 14.907 1.00 0.00 N ATOM 359 CE2 TRP A 23 -3.521 -7.600 14.117 1.00 0.00 C ATOM 360 CE3 TRP A 23 -3.447 -8.108 11.752 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -2.575 -8.592 14.379 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -2.495 -9.107 12.011 1.00 0.00 C ATOM 363 CH2 TRP A 23 -2.060 -9.348 13.322 1.00 0.00 C ATOM 0 H TRP A 23 -7.752 -4.229 11.257 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.205 -3.802 12.817 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.726 -6.020 11.704 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.243 -5.886 10.780 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.699 -5.129 14.548 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.107 -6.633 15.919 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.775 -7.930 10.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.243 -8.774 15.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.096 -9.693 11.196 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.327 -10.118 13.515 1.00 0.00 H new ATOM 374 N VAL A 24 -5.709 -2.510 10.082 1.00 0.00 N ATOM 375 CA VAL A 24 -5.067 -1.805 8.941 1.00 0.00 C ATOM 376 C VAL A 24 -4.401 -0.521 9.445 1.00 0.00 C ATOM 377 O VAL A 24 -4.783 0.024 10.461 1.00 0.00 O ATOM 378 CB VAL A 24 -6.197 -1.492 7.961 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.647 -0.648 6.811 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.760 -2.801 7.403 1.00 0.00 C ATOM 0 H VAL A 24 -6.667 -2.226 10.288 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.292 -2.404 8.462 1.00 0.00 H new ATOM 0 HB VAL A 24 -6.987 -0.943 8.474 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.450 -0.422 6.109 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.238 0.282 7.206 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.861 -1.201 6.297 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.566 -2.581 6.703 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.970 -3.346 6.886 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -7.145 -3.409 8.221 1.00 0.00 H new ATOM 390 N ARG A 25 -3.403 -0.040 8.757 1.00 0.00 N ATOM 391 CA ARG A 25 -2.717 1.199 9.221 1.00 0.00 C ATOM 392 C ARG A 25 -2.601 2.219 8.085 1.00 0.00 C ATOM 393 O ARG A 25 -3.001 3.358 8.222 1.00 0.00 O ATOM 394 CB ARG A 25 -1.331 0.734 9.668 1.00 0.00 C ATOM 395 CG ARG A 25 -0.520 1.933 10.164 1.00 0.00 C ATOM 396 CD ARG A 25 0.423 1.483 11.284 1.00 0.00 C ATOM 397 NE ARG A 25 0.443 2.616 12.250 1.00 0.00 N ATOM 398 CZ ARG A 25 1.471 3.419 12.292 1.00 0.00 C ATOM 399 NH1 ARG A 25 2.180 3.628 11.217 1.00 0.00 N ATOM 400 NH2 ARG A 25 1.789 4.012 13.410 1.00 0.00 N ATOM 0 H ARG A 25 -3.034 -0.448 7.898 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.267 1.693 10.022 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.424 -0.008 10.461 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.814 0.251 8.839 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.053 2.363 9.342 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.189 2.713 10.528 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.066 0.568 11.756 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.421 1.275 10.899 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.346 2.764 12.879 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.931 3.164 10.344 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.983 4.256 11.250 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.234 3.848 14.250 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.592 4.640 13.444 1.00 0.00 H new ATOM 414 N SER A 26 -2.051 1.829 6.968 1.00 0.00 N ATOM 415 CA SER A 26 -1.911 2.795 5.839 1.00 0.00 C ATOM 416 C SER A 26 -1.575 2.061 4.539 1.00 0.00 C ATOM 417 O SER A 26 -1.831 0.884 4.396 1.00 0.00 O ATOM 418 CB SER A 26 -0.755 3.708 6.247 1.00 0.00 C ATOM 419 OG SER A 26 0.433 2.936 6.362 1.00 0.00 O ATOM 0 H SER A 26 -1.694 0.891 6.788 1.00 0.00 H new ATOM 0 HA SER A 26 -2.832 3.348 5.657 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.620 4.497 5.507 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.979 4.196 7.196 1.00 0.00 H new ATOM 0 HG SER A 26 1.177 3.518 6.622 1.00 0.00 H new ATOM 425 N TYR A 27 -1.001 2.751 3.591 1.00 0.00 N ATOM 426 CA TYR A 27 -0.645 2.096 2.300 1.00 0.00 C ATOM 427 C TYR A 27 0.467 2.896 1.602 1.00 0.00 C ATOM 428 O TYR A 27 0.984 3.853 2.143 1.00 0.00 O ATOM 429 CB TYR A 27 -1.952 2.096 1.481 1.00 0.00 C ATOM 430 CG TYR A 27 -2.203 3.456 0.869 1.00 0.00 C ATOM 431 CD1 TYR A 27 -2.669 4.510 1.663 1.00 0.00 C ATOM 432 CD2 TYR A 27 -1.963 3.658 -0.494 1.00 0.00 C ATOM 433 CE1 TYR A 27 -2.896 5.766 1.091 1.00 0.00 C ATOM 434 CE2 TYR A 27 -2.189 4.913 -1.066 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.656 5.969 -0.273 1.00 0.00 C ATOM 436 OH TYR A 27 -2.878 7.208 -0.837 1.00 0.00 O ATOM 0 H TYR A 27 -0.763 3.741 3.655 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.262 1.083 2.426 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.893 1.344 0.694 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.789 1.821 2.123 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.853 4.354 2.716 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.603 2.844 -1.105 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.257 6.580 1.702 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.004 5.068 -2.119 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.660 7.176 -1.792 1.00 0.00 H new ATOM 446 N GLU A 28 0.828 2.520 0.406 1.00 0.00 N ATOM 447 CA GLU A 28 1.895 3.273 -0.320 1.00 0.00 C ATOM 448 C GLU A 28 2.061 2.730 -1.742 1.00 0.00 C ATOM 449 O GLU A 28 1.910 1.551 -1.990 1.00 0.00 O ATOM 450 CB GLU A 28 3.173 3.058 0.495 1.00 0.00 C ATOM 451 CG GLU A 28 3.541 1.574 0.502 1.00 0.00 C ATOM 452 CD GLU A 28 4.815 1.370 1.325 1.00 0.00 C ATOM 453 OE1 GLU A 28 4.812 1.742 2.487 1.00 0.00 O ATOM 454 OE2 GLU A 28 5.772 0.846 0.779 1.00 0.00 O ATOM 0 H GLU A 28 0.433 1.727 -0.100 1.00 0.00 H new ATOM 0 HA GLU A 28 1.652 4.331 -0.415 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.989 3.642 0.069 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.027 3.411 1.516 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.725 0.988 0.924 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.693 1.221 -0.518 1.00 0.00 H new ATOM 461 N PHE A 29 2.372 3.587 -2.678 1.00 0.00 N ATOM 462 CA PHE A 29 2.550 3.126 -4.085 1.00 0.00 C ATOM 463 C PHE A 29 4.000 2.688 -4.314 1.00 0.00 C ATOM 464 O PHE A 29 4.898 3.093 -3.604 1.00 0.00 O ATOM 465 CB PHE A 29 2.218 4.346 -4.948 1.00 0.00 C ATOM 466 CG PHE A 29 0.830 4.198 -5.523 1.00 0.00 C ATOM 467 CD1 PHE A 29 -0.291 4.432 -4.718 1.00 0.00 C ATOM 468 CD2 PHE A 29 0.663 3.828 -6.864 1.00 0.00 C ATOM 469 CE1 PHE A 29 -1.578 4.296 -5.253 1.00 0.00 C ATOM 470 CE2 PHE A 29 -0.623 3.692 -7.398 1.00 0.00 C ATOM 471 CZ PHE A 29 -1.744 3.926 -6.593 1.00 0.00 C ATOM 0 H PHE A 29 2.510 4.586 -2.529 1.00 0.00 H new ATOM 0 HA PHE A 29 1.915 2.273 -4.325 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.279 5.255 -4.349 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.947 4.444 -5.752 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.163 4.717 -3.684 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.527 3.648 -7.486 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.443 4.477 -4.632 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.751 3.406 -8.432 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.737 3.821 -7.005 1.00 0.00 H new ATOM 481 N THR A 30 4.236 1.867 -5.301 1.00 0.00 N ATOM 482 CA THR A 30 5.632 1.411 -5.571 1.00 0.00 C ATOM 483 C THR A 30 6.480 2.587 -6.065 1.00 0.00 C ATOM 484 O THR A 30 5.969 3.555 -6.592 1.00 0.00 O ATOM 485 CB THR A 30 5.507 0.342 -6.662 1.00 0.00 C ATOM 486 OG1 THR A 30 4.358 0.603 -7.458 1.00 0.00 O ATOM 487 CG2 THR A 30 5.382 -1.040 -6.016 1.00 0.00 C ATOM 0 H THR A 30 3.526 1.493 -5.931 1.00 0.00 H new ATOM 0 HA THR A 30 6.117 1.018 -4.677 1.00 0.00 H new ATOM 0 HB THR A 30 6.395 0.366 -7.293 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.554 0.323 -6.973 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.293 -1.798 -6.794 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.267 -1.241 -5.413 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.496 -1.066 -5.381 1.00 0.00 H new ATOM 495 N SER A 31 7.773 2.511 -5.900 1.00 0.00 N ATOM 496 CA SER A 31 8.650 3.626 -6.361 1.00 0.00 C ATOM 497 C SER A 31 8.888 3.522 -7.870 1.00 0.00 C ATOM 498 O SER A 31 8.670 2.489 -8.473 1.00 0.00 O ATOM 499 CB SER A 31 9.959 3.441 -5.595 1.00 0.00 C ATOM 500 OG SER A 31 10.462 4.715 -5.210 1.00 0.00 O ATOM 0 H SER A 31 8.260 1.726 -5.467 1.00 0.00 H new ATOM 0 HA SER A 31 8.207 4.605 -6.178 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.794 2.821 -4.714 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.688 2.922 -6.218 1.00 0.00 H new ATOM 0 HG SER A 31 11.301 4.600 -4.717 1.00 0.00 H new ATOM 506 N ASN A 32 9.332 4.584 -8.487 1.00 0.00 N ATOM 507 CA ASN A 32 9.582 4.545 -9.957 1.00 0.00 C ATOM 508 C ASN A 32 10.830 3.712 -10.265 1.00 0.00 C ATOM 509 O ASN A 32 11.023 3.253 -11.373 1.00 0.00 O ATOM 510 CB ASN A 32 9.800 6.002 -10.362 1.00 0.00 C ATOM 511 CG ASN A 32 10.971 6.582 -9.567 1.00 0.00 C ATOM 512 OD1 ASN A 32 10.771 7.296 -8.604 1.00 0.00 O ATOM 513 ND2 ASN A 32 12.193 6.305 -9.931 1.00 0.00 N ATOM 0 H ASN A 32 9.532 5.477 -8.037 1.00 0.00 H new ATOM 0 HA ASN A 32 8.755 4.089 -10.501 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.004 6.067 -11.431 1.00 0.00 H new ATOM 0 HB3 ASN A 32 8.896 6.582 -10.174 1.00 0.00 H new ATOM 0 HD21 ASN A 32 12.980 6.688 -9.407 1.00 0.00 H new ATOM 0 HD22 ASN A 32 12.361 5.706 -10.739 1.00 0.00 H new ATOM 520 N SER A 33 11.676 3.508 -9.291 1.00 0.00 N ATOM 521 CA SER A 33 12.907 2.702 -9.525 1.00 0.00 C ATOM 522 C SER A 33 12.630 1.221 -9.248 1.00 0.00 C ATOM 523 O SER A 33 13.450 0.521 -8.689 1.00 0.00 O ATOM 524 CB SER A 33 13.932 3.249 -8.531 1.00 0.00 C ATOM 525 OG SER A 33 13.379 3.218 -7.222 1.00 0.00 O ATOM 0 H SER A 33 11.567 3.866 -8.342 1.00 0.00 H new ATOM 0 HA SER A 33 13.258 2.773 -10.555 1.00 0.00 H new ATOM 0 HB2 SER A 33 14.844 2.654 -8.567 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.206 4.269 -8.798 1.00 0.00 H new ATOM 0 HG SER A 33 14.034 3.566 -6.582 1.00 0.00 H new ATOM 531 N CYS A 34 11.479 0.741 -9.633 1.00 0.00 N ATOM 532 CA CYS A 34 11.147 -0.691 -9.389 1.00 0.00 C ATOM 533 C CYS A 34 10.930 -1.418 -10.718 1.00 0.00 C ATOM 534 O CYS A 34 10.394 -0.867 -11.659 1.00 0.00 O ATOM 535 CB CYS A 34 9.850 -0.660 -8.580 1.00 0.00 C ATOM 536 SG CYS A 34 10.235 -0.779 -6.816 1.00 0.00 S ATOM 0 H CYS A 34 10.754 1.280 -10.106 1.00 0.00 H new ATOM 0 HA CYS A 34 11.945 -1.218 -8.866 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.305 0.262 -8.783 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.203 -1.485 -8.878 1.00 0.00 H new ATOM 541 N SER A 35 11.338 -2.655 -10.801 1.00 0.00 N ATOM 542 CA SER A 35 11.148 -3.417 -12.068 1.00 0.00 C ATOM 543 C SER A 35 9.655 -3.547 -12.379 1.00 0.00 C ATOM 544 O SER A 35 9.255 -3.683 -13.519 1.00 0.00 O ATOM 545 CB SER A 35 11.764 -4.789 -11.800 1.00 0.00 C ATOM 546 OG SER A 35 11.191 -5.338 -10.620 1.00 0.00 O ATOM 0 H SER A 35 11.794 -3.170 -10.048 1.00 0.00 H new ATOM 0 HA SER A 35 11.611 -2.926 -12.924 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.587 -5.452 -12.647 1.00 0.00 H new ATOM 0 HB3 SER A 35 12.844 -4.700 -11.686 1.00 0.00 H new ATOM 0 HG SER A 35 11.583 -6.219 -10.446 1.00 0.00 H new ATOM 552 N GLN A 36 8.828 -3.503 -11.370 1.00 0.00 N ATOM 553 CA GLN A 36 7.358 -3.621 -11.599 1.00 0.00 C ATOM 554 C GLN A 36 6.631 -2.422 -10.976 1.00 0.00 C ATOM 555 O GLN A 36 7.248 -1.478 -10.524 1.00 0.00 O ATOM 556 CB GLN A 36 6.953 -4.926 -10.905 1.00 0.00 C ATOM 557 CG GLN A 36 7.155 -4.796 -9.393 1.00 0.00 C ATOM 558 CD GLN A 36 5.819 -4.460 -8.730 1.00 0.00 C ATOM 559 OE1 GLN A 36 5.648 -3.384 -8.191 1.00 0.00 O ATOM 560 NE2 GLN A 36 4.856 -5.340 -8.750 1.00 0.00 N ATOM 0 H GLN A 36 9.107 -3.390 -10.395 1.00 0.00 H new ATOM 0 HA GLN A 36 7.100 -3.630 -12.658 1.00 0.00 H new ATOM 0 HB2 GLN A 36 5.910 -5.156 -11.123 1.00 0.00 H new ATOM 0 HB3 GLN A 36 7.549 -5.753 -11.291 1.00 0.00 H new ATOM 0 HG2 GLN A 36 7.552 -5.726 -8.987 1.00 0.00 H new ATOM 0 HG3 GLN A 36 7.886 -4.017 -9.178 1.00 0.00 H new ATOM 0 HE21 GLN A 36 5.000 -6.243 -9.202 1.00 0.00 H new ATOM 0 HE22 GLN A 36 3.960 -5.125 -8.313 1.00 0.00 H new ATOM 569 N ARG A 37 5.326 -2.452 -10.947 1.00 0.00 N ATOM 570 CA ARG A 37 4.567 -1.316 -10.351 1.00 0.00 C ATOM 571 C ARG A 37 3.294 -1.828 -9.669 1.00 0.00 C ATOM 572 O ARG A 37 2.535 -2.585 -10.242 1.00 0.00 O ATOM 573 CB ARG A 37 4.220 -0.406 -11.531 1.00 0.00 C ATOM 574 CG ARG A 37 3.437 -1.197 -12.581 1.00 0.00 C ATOM 575 CD ARG A 37 3.272 -0.343 -13.841 1.00 0.00 C ATOM 576 NE ARG A 37 1.943 -0.723 -14.395 1.00 0.00 N ATOM 577 CZ ARG A 37 0.963 0.139 -14.392 1.00 0.00 C ATOM 578 NH1 ARG A 37 1.009 1.184 -15.172 1.00 0.00 N ATOM 579 NH2 ARG A 37 -0.065 -0.044 -13.608 1.00 0.00 N ATOM 0 H ARG A 37 4.753 -3.214 -11.310 1.00 0.00 H new ATOM 0 HA ARG A 37 5.142 -0.790 -9.589 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.629 0.443 -11.186 1.00 0.00 H new ATOM 0 HB3 ARG A 37 5.132 -0.002 -11.971 1.00 0.00 H new ATOM 0 HG2 ARG A 37 3.961 -2.122 -12.821 1.00 0.00 H new ATOM 0 HG3 ARG A 37 2.460 -1.477 -12.187 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.311 0.720 -13.605 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.069 -0.540 -14.558 1.00 0.00 H new ATOM 0 HE ARG A 37 1.798 -1.658 -14.777 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.811 1.328 -15.785 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.242 1.857 -15.169 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.102 -0.861 -12.998 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.831 0.630 -13.606 1.00 0.00 H new ATOM 593 N ALA A 38 3.056 -1.426 -8.448 1.00 0.00 N ATOM 594 CA ALA A 38 1.833 -1.899 -7.735 1.00 0.00 C ATOM 595 C ALA A 38 1.588 -1.066 -6.471 1.00 0.00 C ATOM 596 O ALA A 38 2.406 -0.257 -6.079 1.00 0.00 O ATOM 597 CB ALA A 38 2.138 -3.350 -7.363 1.00 0.00 C ATOM 0 H ALA A 38 3.653 -0.793 -7.916 1.00 0.00 H new ATOM 0 HA ALA A 38 0.938 -1.806 -8.350 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.287 -3.776 -6.833 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.327 -3.926 -8.269 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.019 -3.384 -6.722 1.00 0.00 H new ATOM 603 N VAL A 39 0.469 -1.268 -5.824 1.00 0.00 N ATOM 604 CA VAL A 39 0.171 -0.502 -4.578 1.00 0.00 C ATOM 605 C VAL A 39 0.513 -1.360 -3.358 1.00 0.00 C ATOM 606 O VAL A 39 0.794 -2.534 -3.481 1.00 0.00 O ATOM 607 CB VAL A 39 -1.333 -0.218 -4.627 1.00 0.00 C ATOM 608 CG1 VAL A 39 -1.730 0.658 -3.436 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.675 0.512 -5.928 1.00 0.00 C ATOM 0 H VAL A 39 -0.252 -1.932 -6.106 1.00 0.00 H new ATOM 0 HA VAL A 39 0.750 0.419 -4.506 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.878 -1.161 -4.583 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.801 0.859 -3.473 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.490 0.140 -2.507 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.183 1.600 -3.478 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.746 0.713 -5.962 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.127 1.453 -5.972 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.396 -0.110 -6.778 1.00 0.00 H new ATOM 619 N ILE A 40 0.502 -0.791 -2.185 1.00 0.00 N ATOM 620 CA ILE A 40 0.836 -1.591 -0.974 1.00 0.00 C ATOM 621 C ILE A 40 -0.055 -1.171 0.202 1.00 0.00 C ATOM 622 O ILE A 40 -0.252 -0.002 0.456 1.00 0.00 O ATOM 623 CB ILE A 40 2.309 -1.262 -0.692 1.00 0.00 C ATOM 624 CG1 ILE A 40 3.201 -2.011 -1.682 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.687 -1.680 0.732 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.560 -1.316 -1.767 1.00 0.00 C ATOM 0 H ILE A 40 0.277 0.189 -2.013 1.00 0.00 H new ATOM 0 HA ILE A 40 0.675 -2.660 -1.117 1.00 0.00 H new ATOM 0 HB ILE A 40 2.451 -0.187 -0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.328 -3.045 -1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.731 -2.036 -2.665 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.734 -1.440 0.916 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.061 -1.145 1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.535 -2.753 0.849 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.198 -1.849 -2.473 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.423 -0.289 -2.106 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.030 -1.314 -0.783 1.00 0.00 H new ATOM 638 N PHE A 41 -0.562 -2.121 0.937 1.00 0.00 N ATOM 639 CA PHE A 41 -1.410 -1.788 2.115 1.00 0.00 C ATOM 640 C PHE A 41 -0.650 -2.185 3.379 1.00 0.00 C ATOM 641 O PHE A 41 0.125 -3.120 3.369 1.00 0.00 O ATOM 642 CB PHE A 41 -2.677 -2.631 1.957 1.00 0.00 C ATOM 643 CG PHE A 41 -3.570 -2.014 0.907 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.865 -0.646 0.952 1.00 0.00 C ATOM 645 CD2 PHE A 41 -4.107 -2.813 -0.110 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.696 -0.077 -0.021 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.937 -2.244 -1.083 1.00 0.00 C ATOM 648 CZ PHE A 41 -5.232 -0.876 -1.039 1.00 0.00 C ATOM 0 H PHE A 41 -0.425 -3.118 0.772 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.655 -0.728 2.183 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.415 -3.650 1.672 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.206 -2.692 2.908 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.452 -0.030 1.737 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.881 -3.868 -0.144 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.924 0.978 0.014 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -5.350 -2.860 -1.868 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.873 -0.437 -1.790 1.00 0.00 H new ATOM 658 N THR A 42 -0.834 -1.480 4.457 1.00 0.00 N ATOM 659 CA THR A 42 -0.080 -1.834 5.690 1.00 0.00 C ATOM 660 C THR A 42 -1.029 -2.069 6.869 1.00 0.00 C ATOM 661 O THR A 42 -2.043 -1.413 7.005 1.00 0.00 O ATOM 662 CB THR A 42 0.826 -0.629 5.959 1.00 0.00 C ATOM 663 OG1 THR A 42 1.024 0.110 4.759 1.00 0.00 O ATOM 664 CG2 THR A 42 2.176 -1.118 6.478 1.00 0.00 C ATOM 0 H THR A 42 -1.466 -0.683 4.539 1.00 0.00 H new ATOM 0 HA THR A 42 0.486 -2.757 5.566 1.00 0.00 H new ATOM 0 HB THR A 42 0.354 0.014 6.702 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.603 0.880 4.941 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.823 -0.262 6.670 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.030 -1.677 7.402 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.640 -1.764 5.733 1.00 0.00 H new ATOM 672 N THR A 43 -0.699 -3.004 7.725 1.00 0.00 N ATOM 673 CA THR A 43 -1.573 -3.293 8.900 1.00 0.00 C ATOM 674 C THR A 43 -1.108 -2.505 10.128 1.00 0.00 C ATOM 675 O THR A 43 -0.182 -1.721 10.063 1.00 0.00 O ATOM 676 CB THR A 43 -1.430 -4.796 9.142 1.00 0.00 C ATOM 677 OG1 THR A 43 -0.068 -5.106 9.402 1.00 0.00 O ATOM 678 CG2 THR A 43 -1.903 -5.560 7.905 1.00 0.00 C ATOM 0 H THR A 43 0.140 -3.580 7.659 1.00 0.00 H new ATOM 0 HA THR A 43 -2.608 -3.004 8.718 1.00 0.00 H new ATOM 0 HB THR A 43 -2.037 -5.086 9.999 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.015 -5.775 10.117 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.801 -6.631 8.078 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.948 -5.322 7.708 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.297 -5.272 7.046 1.00 0.00 H new ATOM 686 N LYS A 44 -1.751 -2.707 11.248 1.00 0.00 N ATOM 687 CA LYS A 44 -1.360 -1.970 12.484 1.00 0.00 C ATOM 688 C LYS A 44 -0.160 -2.640 13.163 1.00 0.00 C ATOM 689 O LYS A 44 0.463 -2.073 14.038 1.00 0.00 O ATOM 690 CB LYS A 44 -2.589 -2.036 13.389 1.00 0.00 C ATOM 691 CG LYS A 44 -2.973 -0.622 13.828 1.00 0.00 C ATOM 692 CD LYS A 44 -4.495 -0.474 13.795 1.00 0.00 C ATOM 693 CE LYS A 44 -4.874 0.989 14.035 1.00 0.00 C ATOM 694 NZ LYS A 44 -5.794 1.335 12.917 1.00 0.00 N ATOM 0 H LYS A 44 -2.533 -3.353 11.359 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.061 -0.945 12.267 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.420 -2.502 12.859 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.379 -2.655 14.261 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.600 -0.428 14.834 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.511 0.113 13.169 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.882 -0.807 12.832 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.949 -1.107 14.557 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.361 1.117 15.002 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.993 1.631 14.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.844 2.369 12.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.439 0.918 12.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.743 0.961 13.120 1.00 0.00 H new ATOM 708 N ARG A 45 0.167 -3.842 12.773 1.00 0.00 N ATOM 709 CA ARG A 45 1.324 -4.539 13.407 1.00 0.00 C ATOM 710 C ARG A 45 2.611 -4.280 12.616 1.00 0.00 C ATOM 711 O ARG A 45 3.700 -4.533 13.090 1.00 0.00 O ATOM 712 CB ARG A 45 0.961 -6.024 13.361 1.00 0.00 C ATOM 713 CG ARG A 45 0.662 -6.524 14.776 1.00 0.00 C ATOM 714 CD ARG A 45 1.582 -7.701 15.106 1.00 0.00 C ATOM 715 NE ARG A 45 0.765 -8.594 15.972 1.00 0.00 N ATOM 716 CZ ARG A 45 0.867 -8.514 17.270 1.00 0.00 C ATOM 717 NH1 ARG A 45 0.578 -7.396 17.879 1.00 0.00 N ATOM 718 NH2 ARG A 45 1.259 -9.550 17.959 1.00 0.00 N ATOM 0 H ARG A 45 -0.315 -4.371 12.046 1.00 0.00 H new ATOM 0 HA ARG A 45 1.505 -4.189 14.423 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.093 -6.177 12.720 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.782 -6.596 12.928 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.810 -5.720 15.496 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.381 -6.831 14.852 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.905 -8.216 14.201 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.482 -7.366 15.621 1.00 0.00 H new ATOM 0 HE ARG A 45 0.126 -9.268 15.551 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.273 -6.586 17.340 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.658 -7.333 18.894 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.486 -10.423 17.483 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.339 -9.487 18.974 1.00 0.00 H new ATOM 732 N GLY A 46 2.497 -3.783 11.414 1.00 0.00 N ATOM 733 CA GLY A 46 3.718 -3.517 10.603 1.00 0.00 C ATOM 734 C GLY A 46 3.764 -4.466 9.399 1.00 0.00 C ATOM 735 O GLY A 46 4.717 -4.474 8.645 1.00 0.00 O ATOM 0 H GLY A 46 1.614 -3.550 10.960 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.719 -2.482 10.261 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.609 -3.651 11.217 1.00 0.00 H new ATOM 739 N LYS A 47 2.746 -5.264 9.205 1.00 0.00 N ATOM 740 CA LYS A 47 2.748 -6.200 8.046 1.00 0.00 C ATOM 741 C LYS A 47 2.339 -5.457 6.772 1.00 0.00 C ATOM 742 O LYS A 47 1.170 -5.270 6.498 1.00 0.00 O ATOM 743 CB LYS A 47 1.715 -7.271 8.399 1.00 0.00 C ATOM 744 CG LYS A 47 1.906 -8.483 7.484 1.00 0.00 C ATOM 745 CD LYS A 47 0.694 -9.409 7.602 1.00 0.00 C ATOM 746 CE LYS A 47 1.169 -10.843 7.847 1.00 0.00 C ATOM 747 NZ LYS A 47 -0.079 -11.638 8.014 1.00 0.00 N ATOM 0 H LYS A 47 1.917 -5.307 9.798 1.00 0.00 H new ATOM 0 HA LYS A 47 3.732 -6.631 7.862 1.00 0.00 H new ATOM 0 HB2 LYS A 47 1.825 -7.568 9.442 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.707 -6.871 8.286 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.028 -8.156 6.451 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.815 -9.019 7.758 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.052 -9.083 8.420 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.098 -9.363 6.691 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.762 -11.211 7.010 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.798 -10.904 8.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.164 -12.634 8.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.620 -11.269 8.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.654 -11.566 7.151 1.00 0.00 H new ATOM 761 N LYS A 48 3.294 -5.030 5.991 1.00 0.00 N ATOM 762 CA LYS A 48 2.959 -4.298 4.737 1.00 0.00 C ATOM 763 C LYS A 48 2.742 -5.286 3.590 1.00 0.00 C ATOM 764 O LYS A 48 3.608 -6.073 3.264 1.00 0.00 O ATOM 765 CB LYS A 48 4.172 -3.412 4.458 1.00 0.00 C ATOM 766 CG LYS A 48 3.868 -2.486 3.279 1.00 0.00 C ATOM 767 CD LYS A 48 4.300 -1.060 3.624 1.00 0.00 C ATOM 768 CE LYS A 48 5.821 -0.941 3.496 1.00 0.00 C ATOM 769 NZ LYS A 48 6.297 -0.615 4.869 1.00 0.00 N ATOM 0 H LYS A 48 4.291 -5.156 6.167 1.00 0.00 H new ATOM 0 HA LYS A 48 2.043 -3.716 4.832 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.417 -2.824 5.342 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.042 -4.029 4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.393 -2.830 2.388 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.802 -2.509 3.050 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.812 -0.350 2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.989 -0.810 4.638 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.261 -1.871 3.136 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.098 -0.161 2.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.332 -0.517 4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.867 0.278 5.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.025 -1.378 5.521 1.00 0.00 H new ATOM 783 N VAL A 49 1.592 -5.253 2.976 1.00 0.00 N ATOM 784 CA VAL A 49 1.323 -6.197 1.851 1.00 0.00 C ATOM 785 C VAL A 49 1.230 -5.438 0.521 1.00 0.00 C ATOM 786 O VAL A 49 0.854 -4.284 0.479 1.00 0.00 O ATOM 787 CB VAL A 49 -0.016 -6.848 2.194 1.00 0.00 C ATOM 788 CG1 VAL A 49 -0.354 -7.905 1.142 1.00 0.00 C ATOM 789 CG2 VAL A 49 0.079 -7.511 3.571 1.00 0.00 C ATOM 0 H VAL A 49 0.828 -4.616 3.202 1.00 0.00 H new ATOM 0 HA VAL A 49 2.118 -6.933 1.734 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.797 -6.088 2.208 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.309 -8.369 1.387 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.420 -7.434 0.161 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.426 -8.666 1.127 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.875 -7.976 3.818 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.860 -8.271 3.556 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.320 -6.758 4.321 1.00 0.00 H new ATOM 799 N CYS A 50 1.568 -6.082 -0.566 1.00 0.00 N ATOM 800 CA CYS A 50 1.499 -5.403 -1.895 1.00 0.00 C ATOM 801 C CYS A 50 0.124 -5.631 -2.534 1.00 0.00 C ATOM 802 O CYS A 50 -0.598 -6.537 -2.170 1.00 0.00 O ATOM 803 CB CYS A 50 2.589 -6.067 -2.740 1.00 0.00 C ATOM 804 SG CYS A 50 4.166 -5.214 -2.487 1.00 0.00 S ATOM 0 H CYS A 50 1.889 -7.050 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 50 1.643 -4.326 -1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.685 -7.118 -2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.314 -6.037 -3.794 1.00 0.00 H new ATOM 809 N THR A 51 -0.237 -4.817 -3.490 1.00 0.00 N ATOM 810 CA THR A 51 -1.560 -4.982 -4.161 1.00 0.00 C ATOM 811 C THR A 51 -1.552 -4.271 -5.519 1.00 0.00 C ATOM 812 O THR A 51 -0.613 -3.580 -5.862 1.00 0.00 O ATOM 813 CB THR A 51 -2.571 -4.324 -3.221 1.00 0.00 C ATOM 814 OG1 THR A 51 -1.991 -3.164 -2.642 1.00 0.00 O ATOM 815 CG2 THR A 51 -2.965 -5.305 -2.117 1.00 0.00 C ATOM 0 H THR A 51 0.329 -4.042 -3.836 1.00 0.00 H new ATOM 0 HA THR A 51 -1.800 -6.029 -4.347 1.00 0.00 H new ATOM 0 HB THR A 51 -3.460 -4.044 -3.786 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.541 -2.865 -1.888 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.685 -4.832 -1.450 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.412 -6.194 -2.562 1.00 0.00 H new ATOM 0 HG23 THR A 51 -2.079 -5.590 -1.550 1.00 0.00 H new ATOM 823 N HIS A 52 -2.589 -4.435 -6.294 1.00 0.00 N ATOM 824 CA HIS A 52 -2.637 -3.768 -7.625 1.00 0.00 C ATOM 825 C HIS A 52 -3.637 -2.601 -7.603 1.00 0.00 C ATOM 826 O HIS A 52 -4.688 -2.702 -7.001 1.00 0.00 O ATOM 827 CB HIS A 52 -3.099 -4.856 -8.595 1.00 0.00 C ATOM 828 CG HIS A 52 -2.428 -4.658 -9.926 1.00 0.00 C ATOM 829 ND1 HIS A 52 -1.096 -4.293 -10.035 1.00 0.00 N ATOM 830 CD2 HIS A 52 -2.894 -4.768 -11.212 1.00 0.00 C ATOM 831 CE1 HIS A 52 -0.809 -4.196 -11.347 1.00 0.00 C ATOM 832 NE2 HIS A 52 -1.870 -4.475 -12.108 1.00 0.00 N ATOM 0 H HIS A 52 -3.405 -5.002 -6.063 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.672 -3.349 -7.912 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.856 -5.841 -8.196 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.182 -4.818 -8.712 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.902 -5.041 -11.487 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.161 -3.925 -11.736 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.919 -4.474 -13.127 1.00 0.00 H new ATOM 840 N PRO A 53 -3.278 -1.524 -8.262 1.00 0.00 N ATOM 841 CA PRO A 53 -4.163 -0.332 -8.308 1.00 0.00 C ATOM 842 C PRO A 53 -5.354 -0.574 -9.242 1.00 0.00 C ATOM 843 O PRO A 53 -6.336 0.141 -9.207 1.00 0.00 O ATOM 844 CB PRO A 53 -3.260 0.767 -8.863 1.00 0.00 C ATOM 845 CG PRO A 53 -2.205 0.049 -9.642 1.00 0.00 C ATOM 846 CD PRO A 53 -2.033 -1.312 -9.016 1.00 0.00 C ATOM 0 HA PRO A 53 -4.587 -0.083 -7.335 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.820 1.454 -9.498 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.822 1.360 -8.060 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.496 -0.043 -10.688 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.267 0.603 -9.620 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.890 -2.083 -9.773 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -1.162 -1.342 -8.362 1.00 0.00 H new ATOM 854 N ARG A 54 -5.274 -1.572 -10.080 1.00 0.00 N ATOM 855 CA ARG A 54 -6.401 -1.850 -11.016 1.00 0.00 C ATOM 856 C ARG A 54 -7.610 -2.397 -10.250 1.00 0.00 C ATOM 857 O ARG A 54 -8.724 -1.943 -10.428 1.00 0.00 O ATOM 858 CB ARG A 54 -5.858 -2.901 -11.984 1.00 0.00 C ATOM 859 CG ARG A 54 -5.398 -2.218 -13.274 1.00 0.00 C ATOM 860 CD ARG A 54 -3.870 -2.123 -13.286 1.00 0.00 C ATOM 861 NE ARG A 54 -3.515 -1.783 -14.692 1.00 0.00 N ATOM 862 CZ ARG A 54 -2.662 -2.525 -15.347 1.00 0.00 C ATOM 863 NH1 ARG A 54 -3.014 -3.709 -15.766 1.00 0.00 N ATOM 864 NH2 ARG A 54 -1.458 -2.082 -15.583 1.00 0.00 N ATOM 0 H ARG A 54 -4.479 -2.206 -10.157 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.738 -0.952 -11.533 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -5.026 -3.436 -11.527 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -6.629 -3.639 -12.206 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.744 -2.782 -14.140 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.835 -1.222 -13.346 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -3.517 -1.358 -12.594 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.414 -3.065 -12.981 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.937 -0.972 -15.143 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -3.955 -4.056 -15.582 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -2.348 -4.288 -16.277 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.182 -1.156 -15.256 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.792 -2.662 -16.094 1.00 0.00 H new ATOM 878 N LYS A 55 -7.404 -3.368 -9.402 1.00 0.00 N ATOM 879 CA LYS A 55 -8.547 -3.940 -8.632 1.00 0.00 C ATOM 880 C LYS A 55 -9.332 -2.823 -7.937 1.00 0.00 C ATOM 881 O LYS A 55 -8.807 -2.097 -7.116 1.00 0.00 O ATOM 882 CB LYS A 55 -7.908 -4.872 -7.602 1.00 0.00 C ATOM 883 CG LYS A 55 -8.089 -6.325 -8.049 1.00 0.00 C ATOM 884 CD LYS A 55 -6.793 -6.829 -8.688 1.00 0.00 C ATOM 885 CE LYS A 55 -6.649 -6.234 -10.091 1.00 0.00 C ATOM 886 NZ LYS A 55 -6.416 -7.405 -10.982 1.00 0.00 N ATOM 0 H LYS A 55 -6.496 -3.790 -9.209 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.252 -4.468 -9.274 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.848 -4.642 -7.496 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.366 -4.721 -6.625 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.352 -6.949 -7.195 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -8.910 -6.397 -8.762 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.938 -6.547 -8.073 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.802 -7.918 -8.742 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -7.546 -5.688 -10.383 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.818 -5.530 -10.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.307 -7.078 -11.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.552 -7.901 -10.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.226 -8.054 -10.921 1.00 0.00 H new ATOM 900 N LYS A 56 -10.587 -2.680 -8.267 1.00 0.00 N ATOM 901 CA LYS A 56 -11.413 -1.609 -7.637 1.00 0.00 C ATOM 902 C LYS A 56 -11.293 -1.661 -6.111 1.00 0.00 C ATOM 903 O LYS A 56 -11.117 -0.650 -5.460 1.00 0.00 O ATOM 904 CB LYS A 56 -12.847 -1.915 -8.071 1.00 0.00 C ATOM 905 CG LYS A 56 -13.689 -0.640 -7.996 1.00 0.00 C ATOM 906 CD LYS A 56 -14.630 -0.578 -9.200 1.00 0.00 C ATOM 907 CE LYS A 56 -15.618 0.576 -9.018 1.00 0.00 C ATOM 908 NZ LYS A 56 -16.278 0.729 -10.345 1.00 0.00 N ATOM 0 H LYS A 56 -11.078 -3.260 -8.948 1.00 0.00 H new ATOM 0 HA LYS A 56 -11.093 -0.612 -7.941 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.854 -2.308 -9.088 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -13.276 -2.684 -7.429 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -14.264 -0.625 -7.070 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -13.041 0.236 -7.982 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -14.056 -0.438 -10.116 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -15.169 -1.520 -9.302 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -16.346 0.353 -8.238 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -15.106 1.492 -8.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -16.971 1.503 -10.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -15.561 0.947 -11.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -16.763 -0.156 -10.596 1.00 0.00 H new ATOM 922 N TRP A 57 -11.393 -2.827 -5.533 1.00 0.00 N ATOM 923 CA TRP A 57 -11.290 -2.931 -4.050 1.00 0.00 C ATOM 924 C TRP A 57 -9.995 -2.257 -3.562 1.00 0.00 C ATOM 925 O TRP A 57 -9.954 -1.658 -2.505 1.00 0.00 O ATOM 926 CB TRP A 57 -11.324 -4.450 -3.755 1.00 0.00 C ATOM 927 CG TRP A 57 -9.940 -5.023 -3.639 1.00 0.00 C ATOM 928 CD1 TRP A 57 -9.348 -5.824 -4.553 1.00 0.00 C ATOM 929 CD2 TRP A 57 -8.976 -4.846 -2.561 1.00 0.00 C ATOM 930 NE1 TRP A 57 -8.079 -6.150 -4.106 1.00 0.00 N ATOM 931 CE2 TRP A 57 -7.804 -5.570 -2.883 1.00 0.00 C ATOM 932 CE3 TRP A 57 -9.003 -4.134 -1.348 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -6.699 -5.586 -2.031 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -7.893 -4.149 -0.489 1.00 0.00 C ATOM 935 CH2 TRP A 57 -6.743 -4.873 -0.831 1.00 0.00 C ATOM 0 H TRP A 57 -11.541 -3.710 -6.022 1.00 0.00 H new ATOM 0 HA TRP A 57 -12.098 -2.421 -3.525 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.871 -4.629 -2.829 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -11.865 -4.963 -4.550 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -9.792 -6.155 -5.480 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -7.427 -6.745 -4.617 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -9.884 -3.572 -1.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -5.815 -6.146 -2.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -7.925 -3.600 0.440 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -5.891 -4.880 -0.167 1.00 0.00 H new ATOM 946 N VAL A 58 -8.943 -2.350 -4.330 1.00 0.00 N ATOM 947 CA VAL A 58 -7.659 -1.714 -3.917 1.00 0.00 C ATOM 948 C VAL A 58 -7.799 -0.194 -3.959 1.00 0.00 C ATOM 949 O VAL A 58 -7.483 0.495 -3.010 1.00 0.00 O ATOM 950 CB VAL A 58 -6.631 -2.185 -4.943 1.00 0.00 C ATOM 951 CG1 VAL A 58 -5.253 -1.626 -4.582 1.00 0.00 C ATOM 952 CG2 VAL A 58 -6.572 -3.714 -4.944 1.00 0.00 C ATOM 0 H VAL A 58 -8.917 -2.839 -5.225 1.00 0.00 H new ATOM 0 HA VAL A 58 -7.368 -1.985 -2.902 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.921 -1.830 -5.932 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -4.520 -1.963 -5.315 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.291 -0.537 -4.581 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.965 -1.980 -3.592 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.838 -4.049 -5.677 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -6.284 -4.068 -3.954 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -7.552 -4.116 -5.202 1.00 0.00 H new ATOM 962 N GLN A 59 -8.293 0.336 -5.046 1.00 0.00 N ATOM 963 CA GLN A 59 -8.472 1.809 -5.132 1.00 0.00 C ATOM 964 C GLN A 59 -9.368 2.262 -3.985 1.00 0.00 C ATOM 965 O GLN A 59 -9.294 3.384 -3.522 1.00 0.00 O ATOM 966 CB GLN A 59 -9.150 2.052 -6.481 1.00 0.00 C ATOM 967 CG GLN A 59 -8.211 1.620 -7.609 1.00 0.00 C ATOM 968 CD GLN A 59 -8.440 2.510 -8.832 1.00 0.00 C ATOM 969 OE1 GLN A 59 -7.501 3.017 -9.413 1.00 0.00 O ATOM 970 NE2 GLN A 59 -9.658 2.722 -9.250 1.00 0.00 N ATOM 0 H GLN A 59 -8.578 -0.187 -5.874 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.534 2.360 -5.058 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -10.084 1.493 -6.537 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -9.403 3.107 -6.588 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.174 1.693 -7.282 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.391 0.576 -7.867 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -10.446 2.296 -8.762 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -9.822 3.313 -10.065 1.00 0.00 H new ATOM 979 N LYS A 60 -10.211 1.383 -3.515 1.00 0.00 N ATOM 980 CA LYS A 60 -11.108 1.742 -2.391 1.00 0.00 C ATOM 981 C LYS A 60 -10.313 1.782 -1.086 1.00 0.00 C ATOM 982 O LYS A 60 -10.563 2.598 -0.222 1.00 0.00 O ATOM 983 CB LYS A 60 -12.160 0.635 -2.347 1.00 0.00 C ATOM 984 CG LYS A 60 -13.543 1.256 -2.150 1.00 0.00 C ATOM 985 CD LYS A 60 -14.612 0.296 -2.674 1.00 0.00 C ATOM 986 CE LYS A 60 -14.731 0.443 -4.192 1.00 0.00 C ATOM 987 NZ LYS A 60 -15.912 1.327 -4.401 1.00 0.00 N ATOM 0 H LYS A 60 -10.314 0.430 -3.865 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.564 2.724 -2.521 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.136 0.059 -3.272 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.941 -0.058 -1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -13.713 1.465 -1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.604 2.208 -2.677 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -14.351 -0.731 -2.417 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -15.571 0.509 -2.201 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -13.829 0.882 -4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -14.872 -0.525 -4.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -16.059 1.475 -5.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -16.757 0.880 -3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -15.746 2.243 -3.938 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.351 0.909 -0.934 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.547 0.916 0.319 1.00 0.00 C ATOM 1003 C TYR A 61 -7.512 2.039 0.264 1.00 0.00 C ATOM 1004 O TYR A 61 -7.155 2.614 1.272 1.00 0.00 O ATOM 1005 CB TYR A 61 -7.870 -0.454 0.377 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.768 -1.421 1.113 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -10.058 -1.678 0.634 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -8.314 -2.056 2.276 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.895 -2.569 1.317 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -9.150 -2.948 2.958 1.00 0.00 C ATOM 1011 CZ TYR A 61 -10.441 -3.205 2.479 1.00 0.00 C ATOM 1012 OH TYR A 61 -11.266 -4.083 3.152 1.00 0.00 O ATOM 0 H TYR A 61 -9.091 0.198 -1.618 1.00 0.00 H new ATOM 0 HA TYR A 61 -9.158 1.091 1.204 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -7.672 -0.818 -0.631 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.907 -0.376 0.882 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.408 -1.189 -0.263 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -7.319 -1.857 2.647 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.891 -2.766 0.948 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.799 -3.438 3.854 1.00 0.00 H new ATOM 0 HH TYR A 61 -11.600 -3.657 3.969 1.00 0.00 H new ATOM 1022 N ILE A 62 -7.037 2.367 -0.906 1.00 0.00 N ATOM 1023 CA ILE A 62 -6.038 3.467 -1.016 1.00 0.00 C ATOM 1024 C ILE A 62 -6.682 4.786 -0.590 1.00 0.00 C ATOM 1025 O ILE A 62 -6.147 5.518 0.219 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.645 3.513 -2.493 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -5.059 2.163 -2.907 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -4.596 4.606 -2.706 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -5.208 1.982 -4.419 1.00 0.00 C ATOM 0 H ILE A 62 -7.296 1.923 -1.787 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.169 3.306 -0.378 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.527 3.729 -3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -4.007 2.110 -2.626 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.570 1.356 -2.382 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.315 4.640 -3.759 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.010 5.570 -2.409 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.715 4.388 -2.102 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.790 1.019 -4.713 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.264 2.016 -4.687 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.676 2.781 -4.935 1.00 0.00 H new ATOM 1041 N SER A 63 -7.837 5.088 -1.118 1.00 0.00 N ATOM 1042 CA SER A 63 -8.522 6.352 -0.730 1.00 0.00 C ATOM 1043 C SER A 63 -8.964 6.260 0.731 1.00 0.00 C ATOM 1044 O SER A 63 -8.809 7.191 1.497 1.00 0.00 O ATOM 1045 CB SER A 63 -9.732 6.452 -1.657 1.00 0.00 C ATOM 1046 OG SER A 63 -10.534 7.559 -1.267 1.00 0.00 O ATOM 0 H SER A 63 -8.334 4.515 -1.800 1.00 0.00 H new ATOM 0 HA SER A 63 -7.878 7.227 -0.821 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.404 6.572 -2.690 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.315 5.532 -1.613 1.00 0.00 H new ATOM 0 HG SER A 63 -11.310 7.626 -1.861 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.497 5.136 1.126 1.00 0.00 N ATOM 1053 CA LEU A 64 -9.929 4.979 2.541 1.00 0.00 C ATOM 1054 C LEU A 64 -8.721 5.156 3.458 1.00 0.00 C ATOM 1055 O LEU A 64 -8.779 5.851 4.453 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.476 3.556 2.641 1.00 0.00 C ATOM 1057 CG LEU A 64 -11.954 3.548 2.253 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -12.442 2.104 2.131 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -12.767 4.270 3.331 1.00 0.00 C ATOM 0 H LEU A 64 -9.651 4.322 0.531 1.00 0.00 H new ATOM 0 HA LEU A 64 -10.678 5.714 2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -9.913 2.892 1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -10.354 3.179 3.656 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.081 4.057 1.297 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.496 2.098 1.854 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -11.863 1.588 1.365 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -12.315 1.595 3.086 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -13.822 4.265 3.056 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -12.639 3.760 4.286 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -12.420 5.299 3.420 1.00 0.00 H new ATOM 1071 N LEU A 65 -7.618 4.541 3.123 1.00 0.00 N ATOM 1072 CA LEU A 65 -6.400 4.686 3.971 1.00 0.00 C ATOM 1073 C LEU A 65 -5.779 6.071 3.759 1.00 0.00 C ATOM 1074 O LEU A 65 -4.637 6.194 3.365 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.437 3.596 3.491 1.00 0.00 C ATOM 1076 CG LEU A 65 -5.775 2.267 4.171 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -4.816 1.179 3.680 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -5.627 2.418 5.686 1.00 0.00 C ATOM 0 H LEU A 65 -7.508 3.946 2.301 1.00 0.00 H new ATOM 0 HA LEU A 65 -6.626 4.587 5.033 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.506 3.489 2.408 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.410 3.880 3.719 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.800 1.989 3.926 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.059 0.234 4.166 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.914 1.068 2.600 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.791 1.460 3.924 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.868 1.472 6.171 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -4.601 2.698 5.925 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.307 3.192 6.043 1.00 0.00 H new