USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 489 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 GLN : amide:sc= -1.15 K(o=-1.2,f=-0.0014) USER MOD Single : A 13 LYS NZ :NH3+ 151:sc= 1.29 (180deg=-0.296) USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= 0.0783 (180deg=0.0145) USER MOD Single : A 15 HIS : no HD1:sc= -0.286 X(o=-0.29,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 24 THR OG1 : rot 82:sc= 1.26 USER MOD Single : A 25 TYR OH : rot 168:sc= -2.83! USER MOD Single : A 26 THR OG1 : rot -79:sc= 1.23 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -137:sc= -0.0446 (180deg=-0.425) USER MOD Single : A 32 LYS NZ :NH3+ 144:sc= -2.07 (180deg=-3.82!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 40 SER OG : rot -81:sc= 1.19 USER MOD Single : A 41 LYS NZ :NH3+ -163:sc= 1.22 (180deg=1.07) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -2.74! C(o=-2.7!,f=-3.2!) USER MOD Single : A 61 GLN : amide:sc= -3.34! C(o=-3.3!,f=-2!) USER MOD Single : A 67 LYS NZ :NH3+ 148:sc= -1.57! (180deg=-2.93!) USER MOD ----------------------------------------------------------------- ATOM 116 N GLU A 11 9.480 -4.145 -1.286 1.00 0.00 N ATOM 117 CA GLU A 11 8.584 -5.187 -1.798 1.00 0.00 C ATOM 118 C GLU A 11 7.904 -5.923 -0.648 1.00 0.00 C ATOM 119 O GLU A 11 6.762 -6.376 -0.768 1.00 0.00 O ATOM 120 CB GLU A 11 9.350 -6.174 -2.677 1.00 0.00 C ATOM 121 CG GLU A 11 10.043 -5.514 -3.859 1.00 0.00 C ATOM 122 CD GLU A 11 9.079 -4.954 -4.891 1.00 0.00 C ATOM 123 OE1 GLU A 11 8.587 -3.821 -4.711 1.00 0.00 O ATOM 124 OE2 GLU A 11 8.840 -5.631 -5.911 1.00 0.00 O ATOM 0 HA GLU A 11 7.817 -4.706 -2.405 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.094 -6.689 -2.070 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.660 -6.932 -3.046 1.00 0.00 H new ATOM 0 HG2 GLU A 11 10.680 -4.708 -3.493 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.696 -6.242 -4.340 1.00 0.00 H new ATOM 131 N GLN A 12 8.612 -6.039 0.463 1.00 0.00 N ATOM 132 CA GLN A 12 8.032 -6.585 1.676 1.00 0.00 C ATOM 133 C GLN A 12 6.882 -5.698 2.141 1.00 0.00 C ATOM 134 O GLN A 12 5.809 -6.188 2.507 1.00 0.00 O ATOM 135 CB GLN A 12 9.093 -6.688 2.764 1.00 0.00 C ATOM 136 CG GLN A 12 8.589 -7.272 4.069 1.00 0.00 C ATOM 137 CD GLN A 12 9.689 -7.382 5.100 1.00 0.00 C ATOM 138 OE1 GLN A 12 9.681 -8.276 5.946 1.00 0.00 O ATOM 139 NE2 GLN A 12 10.636 -6.458 5.049 1.00 0.00 N ATOM 0 H GLN A 12 9.590 -5.762 0.549 1.00 0.00 H new ATOM 0 HA GLN A 12 7.648 -7.584 1.470 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.915 -7.303 2.397 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.498 -5.695 2.956 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.786 -6.647 4.460 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.164 -8.259 3.885 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.604 -5.734 4.331 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.397 -6.470 5.728 1.00 0.00 H new ATOM 148 N LYS A 13 7.112 -4.389 2.120 1.00 0.00 N ATOM 149 CA LYS A 13 6.067 -3.430 2.440 1.00 0.00 C ATOM 150 C LYS A 13 4.944 -3.511 1.413 1.00 0.00 C ATOM 151 O LYS A 13 3.779 -3.418 1.766 1.00 0.00 O ATOM 152 CB LYS A 13 6.636 -2.004 2.512 1.00 0.00 C ATOM 153 CG LYS A 13 7.495 -1.750 3.744 1.00 0.00 C ATOM 154 CD LYS A 13 6.671 -1.828 5.018 1.00 0.00 C ATOM 155 CE LYS A 13 7.537 -1.780 6.264 1.00 0.00 C ATOM 156 NZ LYS A 13 6.711 -1.873 7.495 1.00 0.00 N ATOM 0 H LYS A 13 8.012 -3.971 1.885 1.00 0.00 H new ATOM 0 HA LYS A 13 5.660 -3.679 3.420 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.232 -1.814 1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.811 -1.292 2.502 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.301 -2.482 3.785 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.960 -0.767 3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.960 -1.002 5.040 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.089 -2.750 5.017 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.256 -2.599 6.242 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.110 -0.853 6.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.267 -2.318 8.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.422 -0.919 7.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.865 -2.447 7.303 1.00 0.00 H new ATOM 170 N LYS A 14 5.310 -3.721 0.150 1.00 0.00 N ATOM 171 CA LYS A 14 4.346 -3.832 -0.937 1.00 0.00 C ATOM 172 C LYS A 14 3.267 -4.874 -0.639 1.00 0.00 C ATOM 173 O LYS A 14 2.077 -4.578 -0.732 1.00 0.00 O ATOM 174 CB LYS A 14 5.077 -4.183 -2.233 1.00 0.00 C ATOM 175 CG LYS A 14 4.204 -4.078 -3.468 1.00 0.00 C ATOM 176 CD LYS A 14 5.021 -4.057 -4.745 1.00 0.00 C ATOM 177 CE LYS A 14 5.541 -2.661 -5.052 1.00 0.00 C ATOM 178 NZ LYS A 14 6.230 -2.611 -6.364 1.00 0.00 N ATOM 0 H LYS A 14 6.281 -3.818 -0.146 1.00 0.00 H new ATOM 0 HA LYS A 14 3.845 -2.870 -1.044 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.935 -3.521 -2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.466 -5.199 -2.158 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.512 -4.920 -3.495 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.601 -3.172 -3.409 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.860 -4.747 -4.653 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.409 -4.409 -5.575 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.711 -1.954 -5.049 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.229 -2.348 -4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.255 -1.629 -6.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.202 -2.966 -6.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.717 -3.203 -7.048 1.00 0.00 H new ATOM 192 N HIS A 15 3.666 -6.084 -0.256 1.00 0.00 N ATOM 193 CA HIS A 15 2.676 -7.117 0.035 1.00 0.00 C ATOM 194 C HIS A 15 1.944 -6.819 1.335 1.00 0.00 C ATOM 195 O HIS A 15 0.743 -7.033 1.425 1.00 0.00 O ATOM 196 CB HIS A 15 3.283 -8.529 0.081 1.00 0.00 C ATOM 197 CG HIS A 15 2.265 -9.603 0.392 1.00 0.00 C ATOM 198 ND1 HIS A 15 2.560 -10.757 1.089 1.00 0.00 N ATOM 199 CD2 HIS A 15 0.934 -9.675 0.112 1.00 0.00 C ATOM 200 CE1 HIS A 15 1.464 -11.487 1.219 1.00 0.00 C ATOM 201 NE2 HIS A 15 0.466 -10.853 0.637 1.00 0.00 N ATOM 0 H HIS A 15 4.639 -6.369 -0.142 1.00 0.00 H new ATOM 0 HA HIS A 15 1.964 -7.099 -0.790 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.752 -8.748 -0.879 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.071 -8.555 0.834 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.353 -8.940 -0.425 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.398 -12.442 1.718 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.497 -11.184 0.585 1.00 0.00 H new ATOM 210 N TYR A 16 2.650 -6.322 2.337 1.00 0.00 N ATOM 211 CA TYR A 16 2.018 -6.026 3.614 1.00 0.00 C ATOM 212 C TYR A 16 1.078 -4.828 3.484 1.00 0.00 C ATOM 213 O TYR A 16 0.133 -4.688 4.249 1.00 0.00 O ATOM 214 CB TYR A 16 3.075 -5.774 4.686 1.00 0.00 C ATOM 215 CG TYR A 16 2.630 -6.145 6.081 1.00 0.00 C ATOM 216 CD1 TYR A 16 1.652 -7.108 6.285 1.00 0.00 C ATOM 217 CD2 TYR A 16 3.198 -5.544 7.192 1.00 0.00 C ATOM 218 CE1 TYR A 16 1.248 -7.456 7.559 1.00 0.00 C ATOM 219 CE2 TYR A 16 2.806 -5.888 8.468 1.00 0.00 C ATOM 220 CZ TYR A 16 1.832 -6.844 8.648 1.00 0.00 C ATOM 221 OH TYR A 16 1.448 -7.190 9.922 1.00 0.00 O ATOM 0 H TYR A 16 3.648 -6.117 2.294 1.00 0.00 H new ATOM 0 HA TYR A 16 1.425 -6.890 3.915 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.972 -6.341 4.438 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.350 -4.719 4.671 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.199 -7.594 5.433 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.962 -4.792 7.056 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.480 -8.202 7.701 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.261 -5.410 9.323 1.00 0.00 H new ATOM 0 HH TYR A 16 1.959 -6.664 10.572 1.00 0.00 H new ATOM 231 N PHE A 17 1.331 -3.979 2.495 1.00 0.00 N ATOM 232 CA PHE A 17 0.448 -2.862 2.202 1.00 0.00 C ATOM 233 C PHE A 17 -0.754 -3.366 1.429 1.00 0.00 C ATOM 234 O PHE A 17 -1.835 -2.815 1.527 1.00 0.00 O ATOM 235 CB PHE A 17 1.168 -1.793 1.391 1.00 0.00 C ATOM 236 CG PHE A 17 0.379 -0.530 1.254 1.00 0.00 C ATOM 237 CD1 PHE A 17 0.059 0.198 2.383 1.00 0.00 C ATOM 238 CD2 PHE A 17 -0.047 -0.075 0.014 1.00 0.00 C ATOM 239 CE1 PHE A 17 -0.666 1.364 2.289 1.00 0.00 C ATOM 240 CE2 PHE A 17 -0.774 1.092 -0.085 1.00 0.00 C ATOM 241 CZ PHE A 17 -1.083 1.815 1.054 1.00 0.00 C ATOM 0 H PHE A 17 2.144 -4.045 1.882 1.00 0.00 H new ATOM 0 HA PHE A 17 0.127 -2.416 3.143 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.123 -1.568 1.865 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.389 -2.186 0.399 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.382 -0.152 3.352 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.192 -0.637 -0.877 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.908 1.924 3.180 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.103 1.442 -1.052 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.650 2.731 0.976 1.00 0.00 H new ATOM 251 N TRP A 18 -0.551 -4.433 0.670 1.00 0.00 N ATOM 252 CA TRP A 18 -1.653 -5.102 -0.025 1.00 0.00 C ATOM 253 C TRP A 18 -2.431 -5.880 1.011 1.00 0.00 C ATOM 254 O TRP A 18 -3.632 -6.032 0.926 1.00 0.00 O ATOM 255 CB TRP A 18 -1.123 -6.049 -1.117 1.00 0.00 C ATOM 256 CG TRP A 18 -2.147 -6.650 -2.071 1.00 0.00 C ATOM 257 CD1 TRP A 18 -1.888 -7.671 -2.940 1.00 0.00 C ATOM 258 CD2 TRP A 18 -3.545 -6.299 -2.291 1.00 0.00 C ATOM 259 NE1 TRP A 18 -3.001 -7.972 -3.680 1.00 0.00 N ATOM 260 CE2 TRP A 18 -4.027 -7.159 -3.301 1.00 0.00 C ATOM 261 CE3 TRP A 18 -4.440 -5.358 -1.752 1.00 0.00 C ATOM 262 CZ2 TRP A 18 -5.337 -7.112 -3.774 1.00 0.00 C ATOM 263 CZ3 TRP A 18 -5.743 -5.316 -2.233 1.00 0.00 C ATOM 264 CH2 TRP A 18 -6.175 -6.185 -3.230 1.00 0.00 C ATOM 0 H TRP A 18 0.364 -4.857 0.517 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.289 -4.366 -0.518 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.388 -5.504 -1.709 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.595 -6.868 -0.628 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.936 -8.173 -3.031 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.053 -8.691 -4.401 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.120 -4.678 -0.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.677 -7.787 -4.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.435 -4.594 -1.825 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.195 -6.124 -3.580 1.00 0.00 H new ATOM 275 N LEU A 19 -1.718 -6.329 2.027 1.00 0.00 N ATOM 276 CA LEU A 19 -2.320 -7.044 3.132 1.00 0.00 C ATOM 277 C LEU A 19 -3.083 -6.031 3.975 1.00 0.00 C ATOM 278 O LEU A 19 -4.120 -6.320 4.564 1.00 0.00 O ATOM 279 CB LEU A 19 -1.220 -7.758 3.938 1.00 0.00 C ATOM 280 CG LEU A 19 -1.666 -9.004 4.702 1.00 0.00 C ATOM 281 CD1 LEU A 19 -0.487 -9.931 4.950 1.00 0.00 C ATOM 282 CD2 LEU A 19 -2.306 -8.611 6.016 1.00 0.00 C ATOM 0 H LEU A 19 -0.708 -6.208 2.108 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.014 -7.810 2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.419 -8.040 3.255 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.797 -7.049 4.650 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.401 -9.534 4.096 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.825 -10.812 5.495 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.058 -10.237 3.996 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.269 -9.409 5.537 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.619 -9.508 6.551 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.586 -8.061 6.621 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.175 -7.981 5.824 1.00 0.00 H new ATOM 294 N LEU A 20 -2.552 -4.823 3.976 1.00 0.00 N ATOM 295 CA LEU A 20 -3.163 -3.677 4.629 1.00 0.00 C ATOM 296 C LEU A 20 -4.382 -3.186 3.829 1.00 0.00 C ATOM 297 O LEU A 20 -5.463 -2.977 4.384 1.00 0.00 O ATOM 298 CB LEU A 20 -2.097 -2.572 4.722 1.00 0.00 C ATOM 299 CG LEU A 20 -2.193 -1.642 5.918 1.00 0.00 C ATOM 300 CD1 LEU A 20 -3.572 -0.998 6.002 1.00 0.00 C ATOM 301 CD2 LEU A 20 -1.850 -2.406 7.178 1.00 0.00 C ATOM 0 H LEU A 20 -1.668 -4.605 3.515 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.515 -3.950 5.624 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.115 -3.045 4.734 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.149 -1.969 3.815 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.475 -0.830 5.801 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.613 -0.337 6.868 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.760 -0.422 5.096 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.331 -1.774 6.102 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.918 -1.739 8.038 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.549 -3.233 7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.835 -2.797 7.102 1.00 0.00 H new ATOM 313 N LEU A 21 -4.198 -3.020 2.523 1.00 0.00 N ATOM 314 CA LEU A 21 -5.208 -2.478 1.649 1.00 0.00 C ATOM 315 C LEU A 21 -6.293 -3.545 1.405 1.00 0.00 C ATOM 316 O LEU A 21 -7.451 -3.215 1.174 1.00 0.00 O ATOM 317 CB LEU A 21 -4.489 -2.032 0.357 1.00 0.00 C ATOM 318 CG LEU A 21 -5.124 -0.923 -0.506 1.00 0.00 C ATOM 319 CD1 LEU A 21 -6.639 -0.929 -0.473 1.00 0.00 C ATOM 320 CD2 LEU A 21 -4.565 0.418 -0.086 1.00 0.00 C ATOM 0 H LEU A 21 -3.330 -3.264 2.046 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.719 -1.616 2.079 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.488 -1.701 0.635 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.370 -2.913 -0.274 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.860 -1.121 -1.545 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.020 -0.124 -1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.007 -1.885 -0.846 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.981 -0.783 0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.012 1.205 -0.694 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.796 0.596 0.964 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.484 0.421 -0.225 1.00 0.00 H new ATOM 332 N GLN A 22 -5.917 -4.825 1.495 1.00 0.00 N ATOM 333 CA GLN A 22 -6.885 -5.926 1.374 1.00 0.00 C ATOM 334 C GLN A 22 -7.670 -6.080 2.670 1.00 0.00 C ATOM 335 O GLN A 22 -8.878 -6.315 2.645 1.00 0.00 O ATOM 336 CB GLN A 22 -6.191 -7.254 1.026 1.00 0.00 C ATOM 337 CG GLN A 22 -7.140 -8.442 0.897 1.00 0.00 C ATOM 338 CD GLN A 22 -6.435 -9.735 0.512 1.00 0.00 C ATOM 339 OE1 GLN A 22 -5.261 -9.945 0.827 1.00 0.00 O ATOM 340 NE2 GLN A 22 -7.155 -10.619 -0.167 1.00 0.00 N ATOM 0 H GLN A 22 -4.955 -5.126 1.650 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.568 -5.678 0.561 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.649 -7.133 0.088 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.451 -7.476 1.795 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.660 -8.588 1.844 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.899 -8.213 0.149 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.123 -10.410 -0.409 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.740 -11.508 -0.446 1.00 0.00 H new ATOM 349 N ARG A 23 -6.968 -5.962 3.799 1.00 0.00 N ATOM 350 CA ARG A 23 -7.611 -5.962 5.110 1.00 0.00 C ATOM 351 C ARG A 23 -8.756 -4.966 5.132 1.00 0.00 C ATOM 352 O ARG A 23 -9.890 -5.291 5.488 1.00 0.00 O ATOM 353 CB ARG A 23 -6.606 -5.562 6.202 1.00 0.00 C ATOM 354 CG ARG A 23 -7.268 -4.895 7.393 1.00 0.00 C ATOM 355 CD ARG A 23 -6.410 -4.949 8.619 1.00 0.00 C ATOM 356 NE ARG A 23 -5.223 -4.129 8.499 1.00 0.00 N ATOM 357 CZ ARG A 23 -4.856 -3.275 9.426 1.00 0.00 C ATOM 358 NH1 ARG A 23 -5.525 -3.172 10.561 1.00 0.00 N ATOM 359 NH2 ARG A 23 -3.801 -2.547 9.239 1.00 0.00 N ATOM 0 H ARG A 23 -5.953 -5.865 3.829 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.984 -6.968 5.300 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.070 -6.449 6.539 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.865 -4.885 5.777 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.487 -3.855 7.150 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.222 -5.382 7.597 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.991 -4.619 9.480 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.117 -5.982 8.809 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.649 -4.218 7.661 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.341 -3.762 10.728 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.226 -2.503 11.270 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.263 -2.640 8.377 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.508 -1.881 9.954 1.00 0.00 H new ATOM 373 N THR A 24 -8.435 -3.760 4.722 1.00 0.00 N ATOM 374 CA THR A 24 -9.345 -2.657 4.833 1.00 0.00 C ATOM 375 C THR A 24 -10.330 -2.642 3.673 1.00 0.00 C ATOM 376 O THR A 24 -11.541 -2.735 3.871 1.00 0.00 O ATOM 377 CB THR A 24 -8.554 -1.342 4.886 1.00 0.00 C ATOM 378 OG1 THR A 24 -7.380 -1.517 5.699 1.00 0.00 O ATOM 379 CG2 THR A 24 -9.408 -0.242 5.481 1.00 0.00 C ATOM 0 H THR A 24 -7.536 -3.522 4.304 1.00 0.00 H new ATOM 0 HA THR A 24 -9.919 -2.768 5.753 1.00 0.00 H new ATOM 0 HB THR A 24 -8.265 -1.066 3.872 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.675 -1.943 5.168 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.836 0.685 5.513 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.297 -0.099 4.867 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.706 -0.520 6.492 1.00 0.00 H new ATOM 387 N TYR A 25 -9.811 -2.549 2.459 1.00 0.00 N ATOM 388 CA TYR A 25 -10.661 -2.484 1.288 1.00 0.00 C ATOM 389 C TYR A 25 -10.614 -3.811 0.548 1.00 0.00 C ATOM 390 O TYR A 25 -9.768 -4.026 -0.323 1.00 0.00 O ATOM 391 CB TYR A 25 -10.245 -1.336 0.356 1.00 0.00 C ATOM 392 CG TYR A 25 -10.036 0.006 1.043 1.00 0.00 C ATOM 393 CD1 TYR A 25 -10.665 0.322 2.243 1.00 0.00 C ATOM 394 CD2 TYR A 25 -9.212 0.968 0.476 1.00 0.00 C ATOM 395 CE1 TYR A 25 -10.472 1.545 2.852 1.00 0.00 C ATOM 396 CE2 TYR A 25 -9.018 2.194 1.082 1.00 0.00 C ATOM 397 CZ TYR A 25 -9.652 2.476 2.263 1.00 0.00 C ATOM 398 OH TYR A 25 -9.454 3.691 2.862 1.00 0.00 O ATOM 0 H TYR A 25 -8.811 -2.517 2.262 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.682 -2.288 1.616 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.321 -1.616 -0.151 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.008 -1.218 -0.414 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.317 -0.404 2.707 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.713 0.754 -0.457 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.963 1.769 3.787 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.369 2.927 0.626 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.703 4.150 2.431 1.00 0.00 H new ATOM 408 N THR A 26 -11.507 -4.702 0.921 1.00 0.00 N ATOM 409 CA THR A 26 -11.532 -6.048 0.373 1.00 0.00 C ATOM 410 C THR A 26 -12.593 -6.178 -0.727 1.00 0.00 C ATOM 411 O THR A 26 -12.950 -5.199 -1.381 1.00 0.00 O ATOM 412 CB THR A 26 -11.825 -7.051 1.503 1.00 0.00 C ATOM 413 OG1 THR A 26 -11.575 -6.432 2.773 1.00 0.00 O ATOM 414 CG2 THR A 26 -10.950 -8.287 1.370 1.00 0.00 C ATOM 0 H THR A 26 -12.236 -4.518 1.611 1.00 0.00 H new ATOM 0 HA THR A 26 -10.559 -6.261 -0.070 1.00 0.00 H new ATOM 0 HB THR A 26 -12.870 -7.351 1.432 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.611 -6.428 2.951 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.175 -8.981 2.180 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.146 -8.770 0.413 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.901 -7.997 1.422 1.00 0.00 H new ATOM 422 N LYS A 27 -13.072 -7.398 -0.951 1.00 0.00 N ATOM 423 CA LYS A 27 -14.122 -7.644 -1.927 1.00 0.00 C ATOM 424 C LYS A 27 -15.500 -7.508 -1.281 1.00 0.00 C ATOM 425 O LYS A 27 -16.484 -7.187 -1.943 1.00 0.00 O ATOM 426 CB LYS A 27 -13.949 -9.048 -2.504 1.00 0.00 C ATOM 427 CG LYS A 27 -13.624 -10.085 -1.438 1.00 0.00 C ATOM 428 CD LYS A 27 -13.788 -11.505 -1.954 1.00 0.00 C ATOM 429 CE LYS A 27 -12.703 -11.856 -2.953 1.00 0.00 C ATOM 430 NZ LYS A 27 -12.829 -13.249 -3.453 1.00 0.00 N ATOM 0 H LYS A 27 -12.746 -8.234 -0.466 1.00 0.00 H new ATOM 0 HA LYS A 27 -14.048 -6.907 -2.726 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -14.863 -9.339 -3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -13.152 -9.035 -3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.600 -9.941 -1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -14.275 -9.935 -0.577 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.756 -12.204 -1.118 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -14.766 -11.613 -2.423 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -12.749 -11.164 -3.794 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.726 -11.726 -2.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.067 -13.444 -4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.759 -13.912 -2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.750 -13.368 -3.922 1.00 0.00 H new ATOM 444 N THR A 28 -15.551 -7.754 0.021 1.00 0.00 N ATOM 445 CA THR A 28 -16.800 -7.713 0.768 1.00 0.00 C ATOM 446 C THR A 28 -16.797 -6.546 1.760 1.00 0.00 C ATOM 447 O THR A 28 -17.839 -5.946 2.031 1.00 0.00 O ATOM 448 CB THR A 28 -17.031 -9.050 1.515 1.00 0.00 C ATOM 449 OG1 THR A 28 -18.200 -8.977 2.338 1.00 0.00 O ATOM 450 CG2 THR A 28 -15.820 -9.412 2.368 1.00 0.00 C ATOM 0 H THR A 28 -14.734 -7.986 0.586 1.00 0.00 H new ATOM 0 HA THR A 28 -17.615 -7.564 0.060 1.00 0.00 H new ATOM 0 HB THR A 28 -17.177 -9.828 0.766 1.00 0.00 H new ATOM 0 HG1 THR A 28 -18.329 -9.832 2.800 1.00 0.00 H new ATOM 0 HG21 THR A 28 -16.006 -10.355 2.883 1.00 0.00 H new ATOM 0 HG22 THR A 28 -14.943 -9.514 1.729 1.00 0.00 H new ATOM 0 HG23 THR A 28 -15.644 -8.626 3.103 1.00 0.00 H new ATOM 458 N GLY A 29 -15.616 -6.236 2.294 1.00 0.00 N ATOM 459 CA GLY A 29 -15.470 -5.153 3.223 1.00 0.00 C ATOM 460 C GLY A 29 -15.674 -3.790 2.589 1.00 0.00 C ATOM 461 O GLY A 29 -16.797 -3.404 2.266 1.00 0.00 O ATOM 0 H GLY A 29 -14.750 -6.733 2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -16.187 -5.280 4.035 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -14.475 -5.195 3.667 1.00 0.00 H new ATOM 465 N LYS A 30 -14.590 -3.048 2.433 1.00 0.00 N ATOM 466 CA LYS A 30 -14.637 -1.768 1.754 1.00 0.00 C ATOM 467 C LYS A 30 -14.276 -1.948 0.290 1.00 0.00 C ATOM 468 O LYS A 30 -13.340 -2.669 -0.034 1.00 0.00 O ATOM 469 CB LYS A 30 -13.655 -0.790 2.391 1.00 0.00 C ATOM 470 CG LYS A 30 -14.271 0.533 2.802 1.00 0.00 C ATOM 471 CD LYS A 30 -15.200 0.364 3.988 1.00 0.00 C ATOM 472 CE LYS A 30 -15.731 1.696 4.475 1.00 0.00 C ATOM 473 NZ LYS A 30 -14.640 2.627 4.876 1.00 0.00 N ATOM 0 H LYS A 30 -13.664 -3.313 2.770 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.648 -1.370 1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.211 -1.259 3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.844 -0.597 1.688 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.482 1.241 3.054 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -14.823 0.956 1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -16.034 -0.280 3.709 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.669 -0.135 4.799 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -16.328 2.157 3.688 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -16.395 1.532 5.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.899 3.103 5.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.760 2.091 5.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.499 3.338 4.130 1.00 0.00 H new ATOM 487 N PRO A 31 -15.022 -1.318 -0.615 1.00 0.00 N ATOM 488 CA PRO A 31 -14.693 -1.329 -2.039 1.00 0.00 C ATOM 489 C PRO A 31 -13.301 -0.772 -2.305 1.00 0.00 C ATOM 490 O PRO A 31 -12.921 0.255 -1.740 1.00 0.00 O ATOM 491 CB PRO A 31 -15.751 -0.411 -2.664 1.00 0.00 C ATOM 492 CG PRO A 31 -16.882 -0.414 -1.692 1.00 0.00 C ATOM 493 CD PRO A 31 -16.259 -0.566 -0.334 1.00 0.00 C ATOM 0 HA PRO A 31 -14.692 -2.340 -2.447 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.362 0.596 -2.814 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -16.067 -0.779 -3.640 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -17.455 0.511 -1.757 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -17.572 -1.232 -1.899 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -16.048 0.401 0.123 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -16.912 -1.106 0.351 1.00 0.00 H new ATOM 501 N LYS A 32 -12.519 -1.476 -3.124 1.00 0.00 N ATOM 502 CA LYS A 32 -11.265 -0.932 -3.619 1.00 0.00 C ATOM 503 C LYS A 32 -11.563 0.404 -4.291 1.00 0.00 C ATOM 504 O LYS A 32 -12.310 0.459 -5.269 1.00 0.00 O ATOM 505 CB LYS A 32 -10.596 -1.925 -4.583 1.00 0.00 C ATOM 506 CG LYS A 32 -9.284 -1.447 -5.200 1.00 0.00 C ATOM 507 CD LYS A 32 -8.116 -2.361 -4.847 1.00 0.00 C ATOM 508 CE LYS A 32 -7.709 -2.225 -3.385 1.00 0.00 C ATOM 509 NZ LYS A 32 -8.541 -3.057 -2.475 1.00 0.00 N ATOM 0 H LYS A 32 -12.734 -2.417 -3.454 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.564 -0.770 -2.800 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.410 -2.856 -4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -11.295 -2.153 -5.387 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.390 -1.398 -6.284 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.069 -0.436 -4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.390 -3.396 -5.053 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.264 -2.124 -5.484 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.663 -2.511 -3.276 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.787 -1.180 -3.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.949 -3.425 -1.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.307 -2.477 -2.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.950 -3.851 -3.007 1.00 0.00 H new ATOM 523 N PRO A 33 -11.007 1.488 -3.737 1.00 0.00 N ATOM 524 CA PRO A 33 -11.355 2.880 -4.090 1.00 0.00 C ATOM 525 C PRO A 33 -11.313 3.167 -5.580 1.00 0.00 C ATOM 526 O PRO A 33 -10.507 2.596 -6.309 1.00 0.00 O ATOM 527 CB PRO A 33 -10.259 3.652 -3.356 1.00 0.00 C ATOM 528 CG PRO A 33 -10.060 2.831 -2.165 1.00 0.00 C ATOM 529 CD PRO A 33 -9.942 1.476 -2.724 1.00 0.00 C ATOM 0 HA PRO A 33 -12.378 3.139 -3.816 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -9.350 3.736 -3.951 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.571 4.666 -3.106 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.164 3.123 -1.617 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.898 2.912 -1.472 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -8.960 1.296 -3.162 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.101 0.705 -1.970 1.00 0.00 H new ATOM 537 N SER A 34 -12.175 4.076 -6.023 1.00 0.00 N ATOM 538 CA SER A 34 -12.193 4.478 -7.420 1.00 0.00 C ATOM 539 C SER A 34 -11.108 5.515 -7.655 1.00 0.00 C ATOM 540 O SER A 34 -10.733 5.818 -8.785 1.00 0.00 O ATOM 541 CB SER A 34 -13.563 5.044 -7.792 1.00 0.00 C ATOM 542 OG SER A 34 -14.593 4.122 -7.474 1.00 0.00 O ATOM 0 H SER A 34 -12.866 4.545 -5.437 1.00 0.00 H new ATOM 0 HA SER A 34 -12.003 3.609 -8.050 1.00 0.00 H new ATOM 0 HB2 SER A 34 -13.731 5.981 -7.261 1.00 0.00 H new ATOM 0 HB3 SER A 34 -13.590 5.273 -8.857 1.00 0.00 H new ATOM 0 HG SER A 34 -15.461 4.505 -7.718 1.00 0.00 H new ATOM 548 N THR A 35 -10.614 6.061 -6.560 1.00 0.00 N ATOM 549 CA THR A 35 -9.514 6.997 -6.598 1.00 0.00 C ATOM 550 C THR A 35 -8.697 6.867 -5.320 1.00 0.00 C ATOM 551 O THR A 35 -9.248 6.643 -4.242 1.00 0.00 O ATOM 552 CB THR A 35 -10.018 8.442 -6.768 1.00 0.00 C ATOM 553 OG1 THR A 35 -10.987 8.496 -7.824 1.00 0.00 O ATOM 554 CG2 THR A 35 -8.861 9.365 -7.101 1.00 0.00 C ATOM 0 H THR A 35 -10.965 5.867 -5.622 1.00 0.00 H new ATOM 0 HA THR A 35 -8.886 6.763 -7.458 1.00 0.00 H new ATOM 0 HB THR A 35 -10.476 8.765 -5.833 1.00 0.00 H new ATOM 0 HG1 THR A 35 -11.306 9.417 -7.928 1.00 0.00 H new ATOM 0 HG21 THR A 35 -9.230 10.384 -7.219 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.128 9.336 -6.294 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.392 9.040 -8.029 1.00 0.00 H new ATOM 562 N TRP A 36 -7.388 6.995 -5.442 1.00 0.00 N ATOM 563 CA TRP A 36 -6.497 6.809 -4.306 1.00 0.00 C ATOM 564 C TRP A 36 -6.633 7.962 -3.293 1.00 0.00 C ATOM 565 O TRP A 36 -6.163 7.868 -2.163 1.00 0.00 O ATOM 566 CB TRP A 36 -5.057 6.602 -4.809 1.00 0.00 C ATOM 567 CG TRP A 36 -3.978 6.812 -3.789 1.00 0.00 C ATOM 568 CD1 TRP A 36 -3.068 7.830 -3.761 1.00 0.00 C ATOM 569 CD2 TRP A 36 -3.692 5.984 -2.655 1.00 0.00 C ATOM 570 NE1 TRP A 36 -2.228 7.685 -2.687 1.00 0.00 N ATOM 571 CE2 TRP A 36 -2.593 6.561 -1.990 1.00 0.00 C ATOM 572 CE3 TRP A 36 -4.254 4.812 -2.135 1.00 0.00 C ATOM 573 CZ2 TRP A 36 -2.052 6.008 -0.834 1.00 0.00 C ATOM 574 CZ3 TRP A 36 -3.711 4.266 -0.989 1.00 0.00 C ATOM 575 CH2 TRP A 36 -2.620 4.863 -0.350 1.00 0.00 C ATOM 0 H TRP A 36 -6.916 7.227 -6.316 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.782 5.909 -3.761 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.970 5.588 -5.200 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.881 7.282 -5.643 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -3.017 8.633 -4.481 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -1.459 8.310 -2.446 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.097 4.344 -2.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.211 6.468 -0.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.136 3.362 -0.579 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.218 4.410 0.544 1.00 0.00 H new ATOM 586 N ASP A 37 -7.339 9.024 -3.687 1.00 0.00 N ATOM 587 CA ASP A 37 -7.584 10.164 -2.795 1.00 0.00 C ATOM 588 C ASP A 37 -8.428 9.750 -1.586 1.00 0.00 C ATOM 589 O ASP A 37 -8.033 9.964 -0.441 1.00 0.00 O ATOM 590 CB ASP A 37 -8.308 11.279 -3.558 1.00 0.00 C ATOM 591 CG ASP A 37 -8.594 12.497 -2.700 1.00 0.00 C ATOM 592 OD1 ASP A 37 -9.662 12.538 -2.053 1.00 0.00 O ATOM 593 OD2 ASP A 37 -7.764 13.426 -2.686 1.00 0.00 O ATOM 0 H ASP A 37 -7.751 9.120 -4.615 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.619 10.524 -2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.702 11.578 -4.413 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.247 10.891 -3.952 1.00 0.00 H new ATOM 598 N LEU A 38 -9.571 9.120 -1.847 1.00 0.00 N ATOM 599 CA LEU A 38 -10.445 8.644 -0.774 1.00 0.00 C ATOM 600 C LEU A 38 -9.781 7.492 -0.028 1.00 0.00 C ATOM 601 O LEU A 38 -9.973 7.307 1.183 1.00 0.00 O ATOM 602 CB LEU A 38 -11.811 8.204 -1.342 1.00 0.00 C ATOM 603 CG LEU A 38 -11.756 7.216 -2.517 1.00 0.00 C ATOM 604 CD1 LEU A 38 -12.524 5.939 -2.207 1.00 0.00 C ATOM 605 CD2 LEU A 38 -12.315 7.853 -3.776 1.00 0.00 C ATOM 0 H LEU A 38 -9.914 8.927 -2.788 1.00 0.00 H new ATOM 0 HA LEU A 38 -10.614 9.462 -0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -12.390 7.751 -0.537 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -12.354 9.093 -1.664 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.709 6.958 -2.677 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.464 5.262 -3.060 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.090 5.457 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -13.568 6.181 -2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -12.268 7.138 -4.597 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -13.352 8.144 -3.607 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -11.727 8.736 -4.029 1.00 0.00 H new ATOM 617 N ALA A 39 -8.952 6.754 -0.756 1.00 0.00 N ATOM 618 CA ALA A 39 -8.296 5.581 -0.220 1.00 0.00 C ATOM 619 C ALA A 39 -7.260 5.971 0.807 1.00 0.00 C ATOM 620 O ALA A 39 -7.293 5.504 1.936 1.00 0.00 O ATOM 621 CB ALA A 39 -7.635 4.809 -1.339 1.00 0.00 C ATOM 0 H ALA A 39 -8.720 6.955 -1.729 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.047 4.955 0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.142 3.927 -0.931 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.389 4.501 -2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.896 5.442 -1.831 1.00 0.00 H new ATOM 627 N SER A 40 -6.375 6.869 0.412 1.00 0.00 N ATOM 628 CA SER A 40 -5.289 7.294 1.270 1.00 0.00 C ATOM 629 C SER A 40 -5.811 8.092 2.451 1.00 0.00 C ATOM 630 O SER A 40 -5.263 8.030 3.551 1.00 0.00 O ATOM 631 CB SER A 40 -4.294 8.130 0.477 1.00 0.00 C ATOM 632 OG SER A 40 -4.926 9.234 -0.145 1.00 0.00 O ATOM 0 H SER A 40 -6.390 7.319 -0.503 1.00 0.00 H new ATOM 0 HA SER A 40 -4.788 6.405 1.652 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.506 8.486 1.140 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.816 7.508 -0.280 1.00 0.00 H new ATOM 0 HG SER A 40 -5.357 8.940 -0.975 1.00 0.00 H new ATOM 638 N LYS A 41 -6.876 8.832 2.203 1.00 0.00 N ATOM 639 CA LYS A 41 -7.505 9.656 3.216 1.00 0.00 C ATOM 640 C LYS A 41 -7.955 8.806 4.399 1.00 0.00 C ATOM 641 O LYS A 41 -7.700 9.144 5.555 1.00 0.00 O ATOM 642 CB LYS A 41 -8.691 10.381 2.590 1.00 0.00 C ATOM 643 CG LYS A 41 -9.206 11.566 3.382 1.00 0.00 C ATOM 644 CD LYS A 41 -10.249 12.315 2.575 1.00 0.00 C ATOM 645 CE LYS A 41 -9.791 12.477 1.134 1.00 0.00 C ATOM 646 NZ LYS A 41 -10.749 13.251 0.309 1.00 0.00 N ATOM 0 H LYS A 41 -7.330 8.878 1.291 1.00 0.00 H new ATOM 0 HA LYS A 41 -6.788 10.386 3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.405 10.724 1.596 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.506 9.669 2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.638 11.225 4.323 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -8.381 12.232 3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -11.196 11.776 2.604 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -10.427 13.295 3.019 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.822 12.975 1.120 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -9.650 11.492 0.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -10.547 13.092 -0.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -11.719 12.941 0.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -10.654 14.264 0.525 1.00 0.00 H new ATOM 660 N GLU A 42 -8.618 7.693 4.103 1.00 0.00 N ATOM 661 CA GLU A 42 -9.089 6.793 5.149 1.00 0.00 C ATOM 662 C GLU A 42 -7.954 5.869 5.614 1.00 0.00 C ATOM 663 O GLU A 42 -7.923 5.427 6.761 1.00 0.00 O ATOM 664 CB GLU A 42 -10.272 5.984 4.620 1.00 0.00 C ATOM 665 CG GLU A 42 -11.106 5.309 5.695 1.00 0.00 C ATOM 666 CD GLU A 42 -12.567 5.701 5.605 1.00 0.00 C ATOM 667 OE1 GLU A 42 -13.266 5.197 4.699 1.00 0.00 O ATOM 668 OE2 GLU A 42 -13.021 6.520 6.430 1.00 0.00 O ATOM 0 H GLU A 42 -8.840 7.394 3.153 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.415 7.375 6.011 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.916 6.644 4.039 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -9.898 5.222 3.937 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -11.014 4.227 5.600 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.718 5.577 6.678 1.00 0.00 H new ATOM 675 N LEU A 43 -7.010 5.618 4.712 1.00 0.00 N ATOM 676 CA LEU A 43 -5.898 4.698 4.961 1.00 0.00 C ATOM 677 C LEU A 43 -4.886 5.272 5.956 1.00 0.00 C ATOM 678 O LEU A 43 -4.061 4.537 6.499 1.00 0.00 O ATOM 679 CB LEU A 43 -5.177 4.401 3.637 1.00 0.00 C ATOM 680 CG LEU A 43 -4.892 2.931 3.338 1.00 0.00 C ATOM 681 CD1 LEU A 43 -4.118 2.290 4.471 1.00 0.00 C ATOM 682 CD2 LEU A 43 -6.191 2.194 3.081 1.00 0.00 C ATOM 0 H LEU A 43 -6.992 6.046 3.786 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.315 3.787 5.390 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.777 4.806 2.822 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.230 4.941 3.634 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.275 2.869 2.441 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.927 1.243 4.235 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.170 2.811 4.604 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.699 2.354 5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.979 1.146 2.869 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.829 2.264 3.962 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.700 2.641 2.228 1.00 0.00 H new ATOM 694 N GLY A 44 -4.952 6.573 6.202 1.00 0.00 N ATOM 695 CA GLY A 44 -3.902 7.241 6.955 1.00 0.00 C ATOM 696 C GLY A 44 -3.741 6.758 8.385 1.00 0.00 C ATOM 697 O GLY A 44 -2.695 6.989 8.996 1.00 0.00 O ATOM 0 H GLY A 44 -5.712 7.180 5.895 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.956 7.105 6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.108 8.311 6.968 1.00 0.00 H new ATOM 701 N GLU A 45 -4.747 6.084 8.923 1.00 0.00 N ATOM 702 CA GLU A 45 -4.659 5.573 10.274 1.00 0.00 C ATOM 703 C GLU A 45 -3.950 4.221 10.318 1.00 0.00 C ATOM 704 O GLU A 45 -3.624 3.717 11.391 1.00 0.00 O ATOM 705 CB GLU A 45 -6.037 5.467 10.924 1.00 0.00 C ATOM 706 CG GLU A 45 -6.996 4.527 10.214 1.00 0.00 C ATOM 707 CD GLU A 45 -8.210 4.221 11.061 1.00 0.00 C ATOM 708 OE1 GLU A 45 -8.116 3.321 11.924 1.00 0.00 O ATOM 709 OE2 GLU A 45 -9.249 4.883 10.884 1.00 0.00 O ATOM 0 H GLU A 45 -5.625 5.882 8.445 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.066 6.288 10.844 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.914 5.131 11.954 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.484 6.460 10.963 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.313 4.974 9.272 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.480 3.599 9.968 1.00 0.00 H new ATOM 716 N SER A 46 -3.706 3.639 9.154 1.00 0.00 N ATOM 717 CA SER A 46 -3.008 2.372 9.075 1.00 0.00 C ATOM 718 C SER A 46 -1.573 2.623 8.641 1.00 0.00 C ATOM 719 O SER A 46 -1.318 3.055 7.516 1.00 0.00 O ATOM 720 CB SER A 46 -3.727 1.444 8.104 1.00 0.00 C ATOM 721 OG SER A 46 -5.110 1.359 8.415 1.00 0.00 O ATOM 0 H SER A 46 -3.983 4.027 8.252 1.00 0.00 H new ATOM 0 HA SER A 46 -2.997 1.888 10.051 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.601 1.809 7.085 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.279 0.451 8.144 1.00 0.00 H new ATOM 0 HG SER A 46 -5.552 0.760 7.778 1.00 0.00 H new ATOM 727 N LEU A 47 -0.638 2.343 9.540 1.00 0.00 N ATOM 728 CA LEU A 47 0.731 2.835 9.409 1.00 0.00 C ATOM 729 C LEU A 47 1.501 2.179 8.286 1.00 0.00 C ATOM 730 O LEU A 47 2.632 2.576 8.021 1.00 0.00 O ATOM 731 CB LEU A 47 1.538 2.625 10.690 1.00 0.00 C ATOM 732 CG LEU A 47 0.810 2.884 12.001 1.00 0.00 C ATOM 733 CD1 LEU A 47 -0.064 4.124 11.906 1.00 0.00 C ATOM 734 CD2 LEU A 47 0.010 1.654 12.374 1.00 0.00 C ATOM 0 H LEU A 47 -0.802 1.776 10.372 1.00 0.00 H new ATOM 0 HA LEU A 47 0.614 3.897 9.193 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.902 1.598 10.699 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.413 3.273 10.652 1.00 0.00 H new ATOM 0 HG LEU A 47 1.537 3.078 12.789 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.572 4.285 12.857 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.557 4.990 11.675 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.804 3.988 11.118 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.515 1.832 13.313 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.715 1.439 11.588 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.682 0.804 12.490 1.00 0.00 H new ATOM 746 N GLU A 48 0.941 1.191 7.610 1.00 0.00 N ATOM 747 CA GLU A 48 1.702 0.579 6.543 1.00 0.00 C ATOM 748 C GLU A 48 1.638 1.488 5.333 1.00 0.00 C ATOM 749 O GLU A 48 2.493 1.439 4.454 1.00 0.00 O ATOM 750 CB GLU A 48 1.131 -0.798 6.198 1.00 0.00 C ATOM 751 CG GLU A 48 2.184 -1.850 5.907 1.00 0.00 C ATOM 752 CD GLU A 48 3.244 -1.972 6.994 1.00 0.00 C ATOM 753 OE1 GLU A 48 3.048 -1.428 8.105 1.00 0.00 O ATOM 754 OE2 GLU A 48 4.276 -2.627 6.746 1.00 0.00 O ATOM 0 H GLU A 48 0.008 0.812 7.771 1.00 0.00 H new ATOM 0 HA GLU A 48 2.737 0.444 6.858 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.510 -1.140 7.026 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.479 -0.702 5.330 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.695 -2.816 5.779 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.671 -1.612 4.962 1.00 0.00 H new ATOM 761 N TYR A 49 0.687 2.413 5.364 1.00 0.00 N ATOM 762 CA TYR A 49 0.618 3.442 4.348 1.00 0.00 C ATOM 763 C TYR A 49 1.508 4.598 4.750 1.00 0.00 C ATOM 764 O TYR A 49 1.881 5.436 3.931 1.00 0.00 O ATOM 765 CB TYR A 49 -0.855 3.856 4.143 1.00 0.00 C ATOM 766 CG TYR A 49 -1.123 5.335 3.976 1.00 0.00 C ATOM 767 CD1 TYR A 49 -1.043 5.928 2.729 1.00 0.00 C ATOM 768 CD2 TYR A 49 -1.476 6.128 5.055 1.00 0.00 C ATOM 769 CE1 TYR A 49 -1.299 7.273 2.558 1.00 0.00 C ATOM 770 CE2 TYR A 49 -1.736 7.477 4.895 1.00 0.00 C ATOM 771 CZ TYR A 49 -1.646 8.044 3.646 1.00 0.00 C ATOM 772 OH TYR A 49 -1.898 9.387 3.489 1.00 0.00 O ATOM 0 H TYR A 49 -0.040 2.468 6.078 1.00 0.00 H new ATOM 0 HA TYR A 49 0.984 3.073 3.390 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.235 3.339 3.262 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -1.432 3.499 4.996 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.775 5.327 1.873 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -1.549 5.686 6.038 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.228 7.719 1.577 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.008 8.082 5.747 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.130 9.780 4.356 1.00 0.00 H new ATOM 782 N LYS A 50 1.893 4.597 6.018 1.00 0.00 N ATOM 783 CA LYS A 50 2.892 5.515 6.495 1.00 0.00 C ATOM 784 C LYS A 50 4.264 4.911 6.328 1.00 0.00 C ATOM 785 O LYS A 50 5.282 5.582 6.473 1.00 0.00 O ATOM 786 CB LYS A 50 2.642 5.854 7.943 1.00 0.00 C ATOM 787 CG LYS A 50 2.932 7.309 8.230 1.00 0.00 C ATOM 788 CD LYS A 50 1.960 8.192 7.472 1.00 0.00 C ATOM 789 CE LYS A 50 0.530 7.951 7.920 1.00 0.00 C ATOM 790 NZ LYS A 50 0.181 8.782 9.107 1.00 0.00 N ATOM 0 H LYS A 50 1.522 3.966 6.729 1.00 0.00 H new ATOM 0 HA LYS A 50 2.837 6.433 5.911 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.605 5.632 8.196 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.267 5.225 8.578 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.851 7.500 9.300 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.955 7.548 7.940 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.220 9.239 7.627 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.046 7.997 6.403 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.152 8.180 7.101 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.396 6.896 8.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.803 8.592 9.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.817 8.545 9.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.285 9.789 8.869 1.00 0.00 H new ATOM 804 N ALA A 51 4.275 3.630 5.988 1.00 0.00 N ATOM 805 CA ALA A 51 5.511 2.916 5.713 1.00 0.00 C ATOM 806 C ALA A 51 5.907 3.201 4.288 1.00 0.00 C ATOM 807 O ALA A 51 6.850 2.630 3.748 1.00 0.00 O ATOM 808 CB ALA A 51 5.314 1.424 5.919 1.00 0.00 C ATOM 0 H ALA A 51 3.434 3.061 5.896 1.00 0.00 H new ATOM 0 HA ALA A 51 6.296 3.246 6.393 1.00 0.00 H new ATOM 0 HB1 ALA A 51 6.247 0.901 5.710 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.016 1.235 6.950 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.537 1.063 5.245 1.00 0.00 H new ATOM 814 N LEU A 52 5.152 4.108 3.704 1.00 0.00 N ATOM 815 CA LEU A 52 5.134 4.308 2.289 1.00 0.00 C ATOM 816 C LEU A 52 4.910 5.784 1.982 1.00 0.00 C ATOM 817 O LEU A 52 4.527 6.146 0.870 1.00 0.00 O ATOM 818 CB LEU A 52 3.998 3.447 1.736 1.00 0.00 C ATOM 819 CG LEU A 52 4.331 2.681 0.477 1.00 0.00 C ATOM 820 CD1 LEU A 52 5.545 1.810 0.710 1.00 0.00 C ATOM 821 CD2 LEU A 52 3.158 1.835 0.031 1.00 0.00 C ATOM 0 H LEU A 52 4.528 4.731 4.216 1.00 0.00 H new ATOM 0 HA LEU A 52 6.080 4.022 1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.693 2.737 2.505 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.140 4.089 1.536 1.00 0.00 H new ATOM 0 HG LEU A 52 4.551 3.398 -0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.779 1.261 -0.202 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.394 2.436 0.985 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.338 1.105 1.515 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.424 1.294 -0.877 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.904 1.123 0.816 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.300 2.478 -0.168 1.00 0.00 H new ATOM 833 N GLY A 53 5.145 6.632 2.990 1.00 0.00 N ATOM 834 CA GLY A 53 4.945 8.062 2.830 1.00 0.00 C ATOM 835 C GLY A 53 5.699 8.642 1.669 1.00 0.00 C ATOM 836 O GLY A 53 5.100 9.245 0.780 1.00 0.00 O ATOM 0 H GLY A 53 5.471 6.349 3.914 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.881 8.260 2.699 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.253 8.569 3.744 1.00 0.00 H new ATOM 840 N ASP A 54 6.991 8.426 1.642 1.00 0.00 N ATOM 841 CA ASP A 54 7.812 8.981 0.587 1.00 0.00 C ATOM 842 C ASP A 54 7.613 8.184 -0.685 1.00 0.00 C ATOM 843 O ASP A 54 7.740 8.695 -1.800 1.00 0.00 O ATOM 844 CB ASP A 54 9.272 8.944 0.982 1.00 0.00 C ATOM 845 CG ASP A 54 9.742 10.214 1.660 1.00 0.00 C ATOM 846 OD1 ASP A 54 9.382 10.438 2.836 1.00 0.00 O ATOM 847 OD2 ASP A 54 10.481 10.991 1.020 1.00 0.00 O ATOM 0 H ASP A 54 7.498 7.873 2.333 1.00 0.00 H new ATOM 0 HA ASP A 54 7.517 10.017 0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 54 9.439 8.100 1.651 1.00 0.00 H new ATOM 0 HB3 ASP A 54 9.877 8.770 0.093 1.00 0.00 H new ATOM 852 N GLU A 55 7.281 6.925 -0.478 1.00 0.00 N ATOM 853 CA GLU A 55 7.024 5.959 -1.537 1.00 0.00 C ATOM 854 C GLU A 55 5.638 6.187 -2.132 1.00 0.00 C ATOM 855 O GLU A 55 4.930 5.231 -2.444 1.00 0.00 O ATOM 856 CB GLU A 55 7.079 4.546 -0.944 1.00 0.00 C ATOM 857 CG GLU A 55 8.433 4.116 -0.383 1.00 0.00 C ATOM 858 CD GLU A 55 8.972 5.031 0.708 1.00 0.00 C ATOM 859 OE1 GLU A 55 8.197 5.427 1.610 1.00 0.00 O ATOM 860 OE2 GLU A 55 10.166 5.380 0.650 1.00 0.00 O ATOM 0 H GLU A 55 7.179 6.531 0.457 1.00 0.00 H new ATOM 0 HA GLU A 55 7.775 6.076 -2.318 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.338 4.477 -0.148 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.784 3.836 -1.717 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.345 3.105 0.016 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.156 4.075 -1.198 1.00 0.00 H new ATOM 867 N ASP A 56 5.276 7.449 -2.321 1.00 0.00 N ATOM 868 CA ASP A 56 3.900 7.816 -2.644 1.00 0.00 C ATOM 869 C ASP A 56 3.444 7.219 -3.964 1.00 0.00 C ATOM 870 O ASP A 56 2.419 6.548 -4.015 1.00 0.00 O ATOM 871 CB ASP A 56 3.743 9.338 -2.719 1.00 0.00 C ATOM 872 CG ASP A 56 2.298 9.763 -2.929 1.00 0.00 C ATOM 873 OD1 ASP A 56 1.816 9.712 -4.075 1.00 0.00 O ATOM 874 OD2 ASP A 56 1.633 10.137 -1.942 1.00 0.00 O ATOM 0 H ASP A 56 5.917 8.240 -2.256 1.00 0.00 H new ATOM 0 HA ASP A 56 3.280 7.415 -1.843 1.00 0.00 H new ATOM 0 HB2 ASP A 56 4.120 9.785 -1.799 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.354 9.724 -3.535 1.00 0.00 H new ATOM 879 N ASN A 57 4.224 7.430 -5.020 1.00 0.00 N ATOM 880 CA ASN A 57 3.820 7.006 -6.356 1.00 0.00 C ATOM 881 C ASN A 57 3.784 5.493 -6.434 1.00 0.00 C ATOM 882 O ASN A 57 2.949 4.918 -7.140 1.00 0.00 O ATOM 883 CB ASN A 57 4.765 7.582 -7.415 1.00 0.00 C ATOM 884 CG ASN A 57 6.158 6.996 -7.331 1.00 0.00 C ATOM 885 OD1 ASN A 57 6.498 6.065 -8.060 1.00 0.00 O ATOM 886 ND2 ASN A 57 6.970 7.537 -6.437 1.00 0.00 N ATOM 0 H ASN A 57 5.134 7.889 -4.977 1.00 0.00 H new ATOM 0 HA ASN A 57 2.819 7.388 -6.555 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.354 7.391 -8.406 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.822 8.664 -7.296 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.921 7.183 -6.331 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.645 8.308 -5.854 1.00 0.00 H new ATOM 893 N ILE A 58 4.671 4.851 -5.687 1.00 0.00 N ATOM 894 CA ILE A 58 4.636 3.415 -5.568 1.00 0.00 C ATOM 895 C ILE A 58 3.337 3.034 -4.899 1.00 0.00 C ATOM 896 O ILE A 58 2.530 2.299 -5.450 1.00 0.00 O ATOM 897 CB ILE A 58 5.824 2.889 -4.722 1.00 0.00 C ATOM 898 CG1 ILE A 58 7.114 2.865 -5.537 1.00 0.00 C ATOM 899 CG2 ILE A 58 5.540 1.504 -4.162 1.00 0.00 C ATOM 900 CD1 ILE A 58 7.693 4.229 -5.823 1.00 0.00 C ATOM 0 H ILE A 58 5.417 5.306 -5.160 1.00 0.00 H new ATOM 0 HA ILE A 58 4.712 2.972 -6.561 1.00 0.00 H new ATOM 0 HB ILE A 58 5.950 3.578 -3.887 1.00 0.00 H new ATOM 0 HG12 ILE A 58 7.857 2.273 -5.003 1.00 0.00 H new ATOM 0 HG13 ILE A 58 6.923 2.359 -6.483 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.394 1.167 -3.575 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.655 1.543 -3.527 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.367 0.808 -4.983 1.00 0.00 H new ATOM 0 HD11 ILE A 58 8.608 4.121 -6.406 1.00 0.00 H new ATOM 0 HD12 ILE A 58 6.971 4.820 -6.387 1.00 0.00 H new ATOM 0 HD13 ILE A 58 7.919 4.733 -4.883 1.00 0.00 H new ATOM 912 N ARG A 59 3.118 3.658 -3.758 1.00 0.00 N ATOM 913 CA ARG A 59 1.982 3.388 -2.898 1.00 0.00 C ATOM 914 C ARG A 59 0.650 3.461 -3.651 1.00 0.00 C ATOM 915 O ARG A 59 -0.163 2.537 -3.583 1.00 0.00 O ATOM 916 CB ARG A 59 2.000 4.399 -1.757 1.00 0.00 C ATOM 917 CG ARG A 59 0.878 4.219 -0.763 1.00 0.00 C ATOM 918 CD ARG A 59 0.970 5.199 0.379 1.00 0.00 C ATOM 919 NE ARG A 59 1.927 6.285 0.140 1.00 0.00 N ATOM 920 CZ ARG A 59 1.585 7.557 -0.012 1.00 0.00 C ATOM 921 NH1 ARG A 59 0.312 7.903 -0.143 1.00 0.00 N ATOM 922 NH2 ARG A 59 2.517 8.487 -0.056 1.00 0.00 N ATOM 0 H ARG A 59 3.738 4.382 -3.395 1.00 0.00 H new ATOM 0 HA ARG A 59 2.066 2.370 -2.517 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.953 4.323 -1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.945 5.404 -2.174 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.079 4.343 -1.270 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.901 3.202 -0.371 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.016 5.627 0.561 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.257 4.664 1.284 1.00 0.00 H new ATOM 0 HE ARG A 59 2.917 6.047 0.087 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.415 7.188 -0.127 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.060 8.884 -0.259 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.500 8.228 0.027 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.255 9.466 -0.173 1.00 0.00 H new ATOM 936 N ARG A 60 0.444 4.554 -4.377 1.00 0.00 N ATOM 937 CA ARG A 60 -0.802 4.767 -5.103 1.00 0.00 C ATOM 938 C ARG A 60 -0.962 3.770 -6.238 1.00 0.00 C ATOM 939 O ARG A 60 -2.065 3.283 -6.501 1.00 0.00 O ATOM 940 CB ARG A 60 -0.866 6.193 -5.656 1.00 0.00 C ATOM 941 CG ARG A 60 0.478 6.735 -6.118 1.00 0.00 C ATOM 942 CD ARG A 60 0.339 7.958 -6.981 1.00 0.00 C ATOM 943 NE ARG A 60 -0.030 9.109 -6.194 1.00 0.00 N ATOM 944 CZ ARG A 60 0.056 10.344 -6.618 1.00 0.00 C ATOM 945 NH1 ARG A 60 0.359 10.605 -7.885 1.00 0.00 N ATOM 946 NH2 ARG A 60 -0.175 11.317 -5.777 1.00 0.00 N ATOM 0 H ARG A 60 1.125 5.307 -4.478 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.620 4.618 -4.398 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -1.564 6.217 -6.493 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -1.268 6.853 -4.887 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.088 6.976 -5.247 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.007 5.961 -6.673 1.00 0.00 H new ATOM 0 HD2 ARG A 60 1.280 8.152 -7.496 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.414 7.782 -7.749 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.379 8.951 -5.249 1.00 0.00 H new ATOM 0 HH11 ARG A 60 0.527 9.839 -8.537 1.00 0.00 H new ATOM 0 HH12 ARG A 60 0.424 11.571 -8.205 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.417 11.107 -4.809 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.113 12.286 -6.089 1.00 0.00 H new ATOM 960 N GLN A 61 0.134 3.467 -6.913 1.00 0.00 N ATOM 961 CA GLN A 61 0.074 2.585 -8.061 1.00 0.00 C ATOM 962 C GLN A 61 -0.203 1.140 -7.660 1.00 0.00 C ATOM 963 O GLN A 61 -1.049 0.493 -8.278 1.00 0.00 O ATOM 964 CB GLN A 61 1.349 2.701 -8.891 1.00 0.00 C ATOM 965 CG GLN A 61 1.279 3.873 -9.845 1.00 0.00 C ATOM 966 CD GLN A 61 0.000 3.823 -10.651 1.00 0.00 C ATOM 967 OE1 GLN A 61 -0.033 3.296 -11.761 1.00 0.00 O ATOM 968 NE2 GLN A 61 -1.075 4.330 -10.066 1.00 0.00 N ATOM 0 H GLN A 61 1.066 3.816 -6.688 1.00 0.00 H new ATOM 0 HA GLN A 61 -0.766 2.902 -8.679 1.00 0.00 H new ATOM 0 HB2 GLN A 61 2.207 2.819 -8.229 1.00 0.00 H new ATOM 0 HB3 GLN A 61 1.504 1.780 -9.453 1.00 0.00 H new ATOM 0 HG2 GLN A 61 1.328 4.808 -9.286 1.00 0.00 H new ATOM 0 HG3 GLN A 61 2.139 3.857 -10.515 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -0.999 4.758 -9.143 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -1.978 4.292 -10.538 1.00 0.00 H new ATOM 977 N ILE A 62 0.486 0.625 -6.629 1.00 0.00 N ATOM 978 CA ILE A 62 0.188 -0.735 -6.165 1.00 0.00 C ATOM 979 C ILE A 62 -1.269 -0.820 -5.778 1.00 0.00 C ATOM 980 O ILE A 62 -1.964 -1.746 -6.173 1.00 0.00 O ATOM 981 CB ILE A 62 1.010 -1.223 -4.949 1.00 0.00 C ATOM 982 CG1 ILE A 62 2.172 -0.311 -4.617 1.00 0.00 C ATOM 983 CG2 ILE A 62 1.537 -2.609 -5.244 1.00 0.00 C ATOM 984 CD1 ILE A 62 2.608 -0.399 -3.168 1.00 0.00 C ATOM 0 H ILE A 62 1.225 1.109 -6.119 1.00 0.00 H new ATOM 0 HA ILE A 62 0.454 -1.377 -7.005 1.00 0.00 H new ATOM 0 HB ILE A 62 0.346 -1.224 -4.084 1.00 0.00 H new ATOM 0 HG12 ILE A 62 3.016 -0.561 -5.259 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.893 0.718 -4.844 1.00 0.00 H new ATOM 0 HG21 ILE A 62 2.119 -2.965 -4.394 1.00 0.00 H new ATOM 0 HG22 ILE A 62 0.701 -3.286 -5.421 1.00 0.00 H new ATOM 0 HG23 ILE A 62 2.171 -2.576 -6.130 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.444 0.279 -2.998 1.00 0.00 H new ATOM 0 HD12 ILE A 62 1.777 -0.120 -2.520 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.917 -1.420 -2.942 1.00 0.00 H new ATOM 996 N PHE A 63 -1.720 0.175 -5.022 1.00 0.00 N ATOM 997 CA PHE A 63 -3.097 0.247 -4.566 1.00 0.00 C ATOM 998 C PHE A 63 -4.094 0.010 -5.699 1.00 0.00 C ATOM 999 O PHE A 63 -4.996 -0.825 -5.584 1.00 0.00 O ATOM 1000 CB PHE A 63 -3.356 1.597 -3.912 1.00 0.00 C ATOM 1001 CG PHE A 63 -4.788 2.015 -3.988 1.00 0.00 C ATOM 1002 CD1 PHE A 63 -5.741 1.298 -3.300 1.00 0.00 C ATOM 1003 CD2 PHE A 63 -5.186 3.103 -4.757 1.00 0.00 C ATOM 1004 CE1 PHE A 63 -7.059 1.644 -3.375 1.00 0.00 C ATOM 1005 CE2 PHE A 63 -6.511 3.455 -4.828 1.00 0.00 C ATOM 1006 CZ PHE A 63 -7.446 2.723 -4.138 1.00 0.00 C ATOM 0 H PHE A 63 -1.139 0.953 -4.710 1.00 0.00 H new ATOM 0 HA PHE A 63 -3.243 -0.549 -3.836 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -3.051 1.553 -2.867 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -2.736 2.353 -4.394 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -5.443 0.454 -2.696 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.449 3.674 -5.301 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.799 1.071 -2.836 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -6.816 4.303 -5.423 1.00 0.00 H new ATOM 0 HZ PHE A 63 -8.490 2.995 -4.194 1.00 0.00 H new ATOM 1016 N GLU A 64 -3.925 0.739 -6.787 1.00 0.00 N ATOM 1017 CA GLU A 64 -4.840 0.637 -7.910 1.00 0.00 C ATOM 1018 C GLU A 64 -4.686 -0.714 -8.599 1.00 0.00 C ATOM 1019 O GLU A 64 -5.668 -1.358 -8.966 1.00 0.00 O ATOM 1020 CB GLU A 64 -4.584 1.779 -8.898 1.00 0.00 C ATOM 1021 CG GLU A 64 -5.683 1.955 -9.933 1.00 0.00 C ATOM 1022 CD GLU A 64 -5.348 1.349 -11.285 1.00 0.00 C ATOM 1023 OE1 GLU A 64 -5.414 0.108 -11.430 1.00 0.00 O ATOM 1024 OE2 GLU A 64 -5.036 2.115 -12.217 1.00 0.00 O ATOM 0 H GLU A 64 -3.165 1.407 -6.917 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.863 0.717 -7.541 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -4.470 2.709 -8.341 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -3.640 1.597 -9.412 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -6.600 1.501 -9.558 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -5.883 3.019 -10.061 1.00 0.00 H new ATOM 1031 N ASP A 65 -3.445 -1.156 -8.739 1.00 0.00 N ATOM 1032 CA ASP A 65 -3.148 -2.367 -9.491 1.00 0.00 C ATOM 1033 C ASP A 65 -3.391 -3.628 -8.658 1.00 0.00 C ATOM 1034 O ASP A 65 -3.317 -4.737 -9.179 1.00 0.00 O ATOM 1035 CB ASP A 65 -1.710 -2.335 -10.014 1.00 0.00 C ATOM 1036 CG ASP A 65 -1.494 -3.326 -11.140 1.00 0.00 C ATOM 1037 OD1 ASP A 65 -2.115 -3.150 -12.213 1.00 0.00 O ATOM 1038 OD2 ASP A 65 -0.721 -4.291 -10.961 1.00 0.00 O ATOM 0 H ASP A 65 -2.627 -0.694 -8.342 1.00 0.00 H new ATOM 0 HA ASP A 65 -3.830 -2.401 -10.341 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -1.474 -1.330 -10.365 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -1.022 -2.558 -9.198 1.00 0.00 H new ATOM 1043 N PHE A 66 -3.677 -3.450 -7.370 1.00 0.00 N ATOM 1044 CA PHE A 66 -3.834 -4.568 -6.443 1.00 0.00 C ATOM 1045 C PHE A 66 -4.867 -5.565 -6.931 1.00 0.00 C ATOM 1046 O PHE A 66 -4.584 -6.753 -7.081 1.00 0.00 O ATOM 1047 CB PHE A 66 -4.285 -4.041 -5.084 1.00 0.00 C ATOM 1048 CG PHE A 66 -3.201 -3.552 -4.170 1.00 0.00 C ATOM 1049 CD1 PHE A 66 -1.896 -4.001 -4.284 1.00 0.00 C ATOM 1050 CD2 PHE A 66 -3.512 -2.661 -3.158 1.00 0.00 C ATOM 1051 CE1 PHE A 66 -0.926 -3.562 -3.404 1.00 0.00 C ATOM 1052 CE2 PHE A 66 -2.549 -2.217 -2.280 1.00 0.00 C ATOM 1053 CZ PHE A 66 -1.252 -2.670 -2.400 1.00 0.00 C ATOM 0 H PHE A 66 -3.806 -2.533 -6.942 1.00 0.00 H new ATOM 0 HA PHE A 66 -2.870 -5.071 -6.370 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -4.988 -3.224 -5.249 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -4.832 -4.834 -4.573 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -1.635 -4.699 -5.066 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.527 -2.308 -3.055 1.00 0.00 H new ATOM 0 HE1 PHE A 66 0.090 -3.917 -3.501 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -2.808 -1.516 -1.500 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.493 -2.329 -1.711 1.00 0.00 H new ATOM 1063 N LYS A 67 -6.050 -5.042 -7.195 1.00 0.00 N ATOM 1064 CA LYS A 67 -7.171 -5.807 -7.728 1.00 0.00 C ATOM 1065 C LYS A 67 -7.632 -6.920 -6.784 1.00 0.00 C ATOM 1066 O LYS A 67 -6.947 -7.927 -6.610 1.00 0.00 O ATOM 1067 CB LYS A 67 -6.825 -6.401 -9.102 1.00 0.00 C ATOM 1068 CG LYS A 67 -6.337 -5.384 -10.126 1.00 0.00 C ATOM 1069 CD LYS A 67 -7.067 -4.062 -9.987 1.00 0.00 C ATOM 1070 CE LYS A 67 -7.023 -3.248 -11.270 1.00 0.00 C ATOM 1071 NZ LYS A 67 -5.650 -2.772 -11.568 1.00 0.00 N ATOM 0 H LYS A 67 -6.266 -4.057 -7.044 1.00 0.00 H new ATOM 0 HA LYS A 67 -7.997 -5.104 -7.833 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -6.057 -7.163 -8.971 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -7.707 -6.903 -9.499 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -5.266 -5.225 -10.000 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.485 -5.779 -11.131 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -8.105 -4.249 -9.712 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -6.621 -3.485 -9.177 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -7.386 -3.855 -12.099 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -7.694 -2.393 -11.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -5.516 -2.721 -12.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -5.512 -1.828 -11.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -4.958 -3.433 -11.162 1.00 0.00 H new ATOM 1085 N PRO A 68 -8.815 -6.758 -6.160 1.00 0.00 N ATOM 1086 CA PRO A 68 -9.423 -7.808 -5.333 1.00 0.00 C ATOM 1087 C PRO A 68 -9.983 -8.950 -6.194 1.00 0.00 C ATOM 1088 O PRO A 68 -9.491 -9.195 -7.299 1.00 0.00 O ATOM 1089 CB PRO A 68 -10.552 -7.048 -4.631 1.00 0.00 C ATOM 1090 CG PRO A 68 -10.961 -6.067 -5.663 1.00 0.00 C ATOM 1091 CD PRO A 68 -9.668 -5.549 -6.188 1.00 0.00 C ATOM 0 HA PRO A 68 -8.719 -8.287 -4.652 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -11.373 -7.708 -4.349 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -10.208 -6.560 -3.719 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -11.553 -6.536 -6.449 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -11.570 -5.269 -5.238 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -9.770 -5.145 -7.195 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -9.265 -4.751 -5.564 1.00 0.00 H new