USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 207 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 15 CYS SG : rot 80:sc= 0.421 USER MOD Set 1.2: A 18 CYS SG : rot -29:sc= 0.473 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.354 K(o=1.2,f=-4.7!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.0413 K(o=1.2,f=-2.9) USER MOD Single : A 11 ASN : amide:sc= -0.957 K(o=-0.96,f=-4.1!) USER MOD Single : A 14 LYS NZ :NH3+ -152:sc= -0.144 (180deg=-0.722) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.224 X(o=-0.22,f=-0.051) USER MOD Single : A 26 ASN : amide:sc= -0.0579 X(o=-0.058,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0478 X(o=-0.048,f=-0.31) USER MOD Single : A 34 THR OG1 : rot -31:sc= 0.959 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.500 10.252 -3.855 1.00 0.00 N ATOM 99 CA ASN A 11 11.866 9.374 -4.959 1.00 0.00 C ATOM 100 C ASN A 11 10.763 9.334 -6.012 1.00 0.00 C ATOM 101 O ASN A 11 9.609 9.676 -5.751 1.00 0.00 O ATOM 102 CB ASN A 11 12.145 7.960 -4.443 1.00 0.00 C ATOM 103 CG ASN A 11 13.628 7.677 -4.305 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.410 7.944 -5.217 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.022 7.134 -3.159 1.00 0.00 N ATOM 0 HA ASN A 11 12.770 9.771 -5.421 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.661 7.827 -3.475 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.701 7.234 -5.124 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.008 6.922 -3.008 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.339 6.929 -2.430 1.00 0.00 H new ATOM 112 N PRO A 12 11.124 8.908 -7.232 1.00 0.00 N ATOM 113 CA PRO A 12 10.179 8.812 -8.349 1.00 0.00 C ATOM 114 C PRO A 12 9.160 7.695 -8.152 1.00 0.00 C ATOM 115 O PRO A 12 7.982 7.852 -8.475 1.00 0.00 O ATOM 116 CB PRO A 12 11.079 8.510 -9.549 1.00 0.00 C ATOM 117 CG PRO A 12 12.283 7.856 -8.965 1.00 0.00 C ATOM 118 CD PRO A 12 12.481 8.485 -7.614 1.00 0.00 C ATOM 0 HA PRO A 12 9.586 9.720 -8.461 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.580 7.855 -10.263 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.344 9.422 -10.084 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.138 6.779 -8.877 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.157 8.009 -9.599 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.897 7.776 -6.898 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.167 9.331 -7.661 1.00 0.00 H new ATOM 126 N PHE A 13 9.620 6.568 -7.619 1.00 0.00 N ATOM 127 CA PHE A 13 8.748 5.424 -7.380 1.00 0.00 C ATOM 128 C PHE A 13 7.755 5.722 -6.260 1.00 0.00 C ATOM 129 O PHE A 13 8.088 5.631 -5.078 1.00 0.00 O ATOM 130 CB PHE A 13 9.578 4.188 -7.026 1.00 0.00 C ATOM 131 CG PHE A 13 10.584 3.820 -8.078 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.222 3.028 -9.155 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.893 4.267 -7.990 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.145 2.688 -10.125 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.821 3.930 -8.957 1.00 0.00 C ATOM 136 CZ PHE A 13 12.447 3.139 -10.026 1.00 0.00 C ATOM 0 H PHE A 13 10.592 6.422 -7.344 1.00 0.00 H new ATOM 0 HA PHE A 13 8.189 5.227 -8.295 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.098 4.367 -6.085 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.907 3.344 -6.865 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.206 2.672 -9.238 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.191 4.886 -7.156 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.849 2.070 -10.960 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.838 4.285 -8.877 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.171 2.874 -10.783 1.00 0.00 H new ATOM 146 N LYS A 14 6.533 6.078 -6.640 1.00 0.00 N ATOM 147 CA LYS A 14 5.490 6.390 -5.670 1.00 0.00 C ATOM 148 C LYS A 14 4.289 5.466 -5.847 1.00 0.00 C ATOM 149 O LYS A 14 3.912 5.128 -6.970 1.00 0.00 O ATOM 150 CB LYS A 14 5.049 7.848 -5.815 1.00 0.00 C ATOM 151 CG LYS A 14 4.864 8.562 -4.487 1.00 0.00 C ATOM 152 CD LYS A 14 3.403 8.597 -4.071 1.00 0.00 C ATOM 153 CE LYS A 14 2.777 9.955 -4.353 1.00 0.00 C ATOM 154 NZ LYS A 14 3.456 11.046 -3.601 1.00 0.00 N ATOM 0 H LYS A 14 6.240 6.158 -7.614 1.00 0.00 H new ATOM 0 HA LYS A 14 5.900 6.238 -4.672 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.790 8.386 -6.407 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.111 7.882 -6.370 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.450 8.059 -3.718 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.246 9.580 -4.564 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.852 7.823 -4.606 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.320 8.370 -3.008 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.829 10.164 -5.422 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.721 9.931 -4.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.781 11.817 -3.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.807 10.676 -2.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.255 11.408 -4.160 1.00 0.00 H new ATOM 168 N CYS A 15 3.691 5.060 -4.732 1.00 0.00 N ATOM 169 CA CYS A 15 2.532 4.176 -4.763 1.00 0.00 C ATOM 170 C CYS A 15 1.285 4.929 -5.219 1.00 0.00 C ATOM 171 O CYS A 15 1.118 6.111 -4.921 1.00 0.00 O ATOM 172 CB CYS A 15 2.295 3.563 -3.382 1.00 0.00 C ATOM 173 SG CYS A 15 0.909 2.383 -3.320 1.00 0.00 S ATOM 0 H CYS A 15 3.990 5.329 -3.795 1.00 0.00 H new ATOM 0 HA CYS A 15 2.734 3.378 -5.477 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.205 3.056 -3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.108 4.365 -2.668 1.00 0.00 H new ATOM 0 HG CYS A 15 1.297 1.233 -3.785 1.00 0.00 H new ATOM 178 N SER A 16 0.413 4.235 -5.944 1.00 0.00 N ATOM 179 CA SER A 16 -0.816 4.838 -6.444 1.00 0.00 C ATOM 180 C SER A 16 -1.888 4.865 -5.358 1.00 0.00 C ATOM 181 O SER A 16 -2.511 5.898 -5.110 1.00 0.00 O ATOM 182 CB SER A 16 -1.328 4.067 -7.662 1.00 0.00 C ATOM 183 OG SER A 16 -1.789 4.952 -8.669 1.00 0.00 O ATOM 0 H SER A 16 0.535 3.255 -6.198 1.00 0.00 H new ATOM 0 HA SER A 16 -0.595 5.864 -6.739 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.530 3.440 -8.061 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.136 3.401 -7.361 1.00 0.00 H new ATOM 0 HG SER A 16 -2.109 4.435 -9.437 1.00 0.00 H new ATOM 189 N LYS A 17 -2.099 3.722 -4.715 1.00 0.00 N ATOM 190 CA LYS A 17 -3.094 3.613 -3.655 1.00 0.00 C ATOM 191 C LYS A 17 -2.827 4.630 -2.550 1.00 0.00 C ATOM 192 O LYS A 17 -3.601 5.567 -2.354 1.00 0.00 O ATOM 193 CB LYS A 17 -3.094 2.198 -3.071 1.00 0.00 C ATOM 194 CG LYS A 17 -3.277 1.110 -4.114 1.00 0.00 C ATOM 195 CD LYS A 17 -4.619 0.412 -3.963 1.00 0.00 C ATOM 196 CE LYS A 17 -4.854 -0.593 -5.081 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.055 -1.435 -4.826 1.00 0.00 N ATOM 0 H LYS A 17 -1.594 2.857 -4.910 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.073 3.822 -4.087 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.154 2.031 -2.545 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.891 2.119 -2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.202 1.544 -5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.474 0.379 -4.023 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.659 -0.097 -3.000 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.418 1.153 -3.965 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.976 -0.063 -6.026 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.977 -1.233 -5.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.181 -2.107 -5.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.928 -1.960 -3.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.896 -0.827 -4.752 1.00 0.00 H new ATOM 211 N CYS A 18 -1.725 4.440 -1.831 1.00 0.00 N ATOM 212 CA CYS A 18 -1.355 5.341 -0.747 1.00 0.00 C ATOM 213 C CYS A 18 -0.242 6.290 -1.184 1.00 0.00 C ATOM 214 O CYS A 18 0.123 6.335 -2.359 1.00 0.00 O ATOM 215 CB CYS A 18 -0.905 4.541 0.478 1.00 0.00 C ATOM 216 SG CYS A 18 0.577 3.520 0.196 1.00 0.00 S ATOM 0 H CYS A 18 -1.073 3.670 -1.980 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.232 5.933 -0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.706 5.232 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.723 3.895 0.797 1.00 0.00 H new ATOM 0 HG CYS A 18 0.624 3.159 -1.052 1.00 0.00 H new ATOM 221 N ASP A 19 0.292 7.045 -0.231 1.00 0.00 N ATOM 222 CA ASP A 19 1.363 7.993 -0.517 1.00 0.00 C ATOM 223 C ASP A 19 2.716 7.423 -0.102 1.00 0.00 C ATOM 224 O ASP A 19 3.472 8.063 0.629 1.00 0.00 O ATOM 225 CB ASP A 19 1.109 9.316 0.207 1.00 0.00 C ATOM 226 CG ASP A 19 1.866 10.472 -0.417 1.00 0.00 C ATOM 227 OD1 ASP A 19 3.114 10.445 -0.394 1.00 0.00 O ATOM 228 OD2 ASP A 19 1.210 11.402 -0.929 1.00 0.00 O ATOM 0 H ASP A 19 0.001 7.019 0.746 1.00 0.00 H new ATOM 0 HA ASP A 19 1.378 8.174 -1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.041 9.535 0.193 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.401 9.217 1.253 1.00 0.00 H new ATOM 233 N ARG A 20 3.015 6.217 -0.574 1.00 0.00 N ATOM 234 CA ARG A 20 4.276 5.561 -0.250 1.00 0.00 C ATOM 235 C ARG A 20 5.307 5.793 -1.351 1.00 0.00 C ATOM 236 O ARG A 20 4.956 6.078 -2.496 1.00 0.00 O ATOM 237 CB ARG A 20 4.057 4.060 -0.049 1.00 0.00 C ATOM 238 CG ARG A 20 3.755 3.676 1.390 1.00 0.00 C ATOM 239 CD ARG A 20 5.006 3.201 2.114 1.00 0.00 C ATOM 240 NE ARG A 20 4.937 3.456 3.550 1.00 0.00 N ATOM 241 CZ ARG A 20 5.990 3.402 4.357 1.00 0.00 C ATOM 242 NH1 ARG A 20 7.187 3.104 3.871 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.847 3.646 5.654 1.00 0.00 N ATOM 0 H ARG A 20 2.401 5.675 -1.182 1.00 0.00 H new ATOM 0 HA ARG A 20 4.655 5.993 0.676 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.233 3.733 -0.684 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.947 3.524 -0.380 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.332 4.532 1.915 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.002 2.888 1.407 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.141 2.133 1.942 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.879 3.704 1.698 1.00 0.00 H new ATOM 0 HE ARG A 20 4.030 3.688 3.955 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.301 2.916 2.875 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.994 3.063 4.493 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.928 3.875 6.031 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.657 3.604 6.273 1.00 0.00 H new ATOM 257 N VAL A 21 6.582 5.668 -0.996 1.00 0.00 N ATOM 258 CA VAL A 21 7.665 5.863 -1.952 1.00 0.00 C ATOM 259 C VAL A 21 8.732 4.784 -1.803 1.00 0.00 C ATOM 260 O VAL A 21 8.895 4.202 -0.730 1.00 0.00 O ATOM 261 CB VAL A 21 8.321 7.246 -1.783 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.144 7.601 -3.012 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.265 8.307 -1.513 1.00 0.00 C ATOM 0 H VAL A 21 6.890 5.432 -0.053 1.00 0.00 H new ATOM 0 HA VAL A 21 7.224 5.798 -2.947 1.00 0.00 H new ATOM 0 HB VAL A 21 8.992 7.208 -0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.600 8.582 -2.874 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.925 6.855 -3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.497 7.622 -3.889 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.746 9.278 -1.396 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.567 8.346 -2.349 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.724 8.058 -0.600 1.00 0.00 H new ATOM 273 N PHE A 22 9.457 4.523 -2.885 1.00 0.00 N ATOM 274 CA PHE A 22 10.509 3.513 -2.875 1.00 0.00 C ATOM 275 C PHE A 22 11.689 3.948 -3.739 1.00 0.00 C ATOM 276 O PHE A 22 11.692 5.045 -4.299 1.00 0.00 O ATOM 277 CB PHE A 22 9.964 2.173 -3.373 1.00 0.00 C ATOM 278 CG PHE A 22 8.798 1.666 -2.574 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.511 2.102 -2.848 1.00 0.00 C ATOM 280 CD2 PHE A 22 8.988 0.753 -1.549 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.436 1.637 -2.115 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.916 0.284 -0.813 1.00 0.00 C ATOM 283 CZ PHE A 22 6.639 0.727 -1.095 1.00 0.00 C ATOM 0 H PHE A 22 9.336 4.997 -3.780 1.00 0.00 H new ATOM 0 HA PHE A 22 10.857 3.397 -1.848 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.662 2.277 -4.415 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.763 1.432 -3.345 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.347 2.813 -3.644 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.985 0.404 -1.323 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.438 1.984 -2.339 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.077 -0.429 -0.018 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.801 0.363 -0.520 1.00 0.00 H new ATOM 293 N THR A 23 12.691 3.081 -3.842 1.00 0.00 N ATOM 294 CA THR A 23 13.877 3.374 -4.636 1.00 0.00 C ATOM 295 C THR A 23 13.928 2.510 -5.890 1.00 0.00 C ATOM 296 O THR A 23 14.590 2.857 -6.867 1.00 0.00 O ATOM 297 CB THR A 23 15.166 3.154 -3.822 1.00 0.00 C ATOM 298 OG1 THR A 23 16.313 3.342 -4.659 1.00 0.00 O ATOM 299 CG2 THR A 23 15.195 1.757 -3.221 1.00 0.00 C ATOM 0 H THR A 23 12.705 2.169 -3.385 1.00 0.00 H new ATOM 0 HA THR A 23 13.812 4.423 -4.924 1.00 0.00 H new ATOM 0 HB THR A 23 15.185 3.882 -3.011 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.128 3.202 -4.133 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.115 1.625 -2.651 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.337 1.627 -2.561 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.154 1.016 -4.020 1.00 0.00 H new ATOM 307 N GLN A 24 13.224 1.383 -5.855 1.00 0.00 N ATOM 308 CA GLN A 24 13.189 0.469 -6.991 1.00 0.00 C ATOM 309 C GLN A 24 11.758 0.051 -7.310 1.00 0.00 C ATOM 310 O GLN A 24 10.848 0.253 -6.506 1.00 0.00 O ATOM 311 CB GLN A 24 14.042 -0.768 -6.703 1.00 0.00 C ATOM 312 CG GLN A 24 15.450 -0.681 -7.269 1.00 0.00 C ATOM 313 CD GLN A 24 15.478 -0.774 -8.782 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.461 -1.867 -9.349 1.00 0.00 O ATOM 315 NE2 GLN A 24 15.520 0.376 -9.446 1.00 0.00 N ATOM 0 H GLN A 24 12.671 1.081 -5.053 1.00 0.00 H new ATOM 0 HA GLN A 24 13.597 0.990 -7.857 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.101 -0.915 -5.625 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.546 -1.646 -7.118 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.905 0.260 -6.958 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.057 -1.483 -6.848 1.00 0.00 H new ATOM 0 HE21 GLN A 24 15.533 1.259 -8.936 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.539 0.376 -10.466 1.00 0.00 H new ATOM 324 N ARG A 25 11.566 -0.533 -8.489 1.00 0.00 N ATOM 325 CA ARG A 25 10.244 -0.978 -8.914 1.00 0.00 C ATOM 326 C ARG A 25 9.884 -2.311 -8.265 1.00 0.00 C ATOM 327 O ARG A 25 8.731 -2.548 -7.909 1.00 0.00 O ATOM 328 CB ARG A 25 10.193 -1.110 -10.438 1.00 0.00 C ATOM 329 CG ARG A 25 8.781 -1.158 -10.998 1.00 0.00 C ATOM 330 CD ARG A 25 8.054 0.161 -10.792 1.00 0.00 C ATOM 331 NE ARG A 25 7.218 0.510 -11.937 1.00 0.00 N ATOM 332 CZ ARG A 25 6.013 -0.006 -12.151 1.00 0.00 C ATOM 333 NH1 ARG A 25 5.506 -0.890 -11.302 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.312 0.361 -13.216 1.00 0.00 N ATOM 0 H ARG A 25 12.308 -0.709 -9.166 1.00 0.00 H new ATOM 0 HA ARG A 25 9.517 -0.231 -8.596 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.724 -0.269 -10.885 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.723 -2.015 -10.734 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.818 -1.392 -12.062 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.224 -1.961 -10.515 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.435 0.098 -9.897 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.782 0.953 -10.620 1.00 0.00 H new ATOM 0 HE ARG A 25 7.579 1.187 -12.609 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.042 -1.175 -10.482 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.580 -1.285 -11.469 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.698 1.040 -13.872 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.387 -0.036 -13.379 1.00 0.00 H new ATOM 348 N ASN A 26 10.880 -3.178 -8.115 1.00 0.00 N ATOM 349 CA ASN A 26 10.668 -4.488 -7.510 1.00 0.00 C ATOM 350 C ASN A 26 10.169 -4.350 -6.075 1.00 0.00 C ATOM 351 O ASN A 26 9.430 -5.201 -5.580 1.00 0.00 O ATOM 352 CB ASN A 26 11.965 -5.300 -7.535 1.00 0.00 C ATOM 353 CG ASN A 26 12.262 -5.873 -8.907 1.00 0.00 C ATOM 354 OD1 ASN A 26 13.296 -5.575 -9.506 1.00 0.00 O ATOM 355 ND2 ASN A 26 11.354 -6.699 -9.413 1.00 0.00 N ATOM 0 H ASN A 26 11.841 -2.997 -8.404 1.00 0.00 H new ATOM 0 HA ASN A 26 9.908 -5.011 -8.091 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.794 -4.665 -7.222 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.896 -6.113 -6.812 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.499 -7.114 -10.333 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.511 -6.918 -8.882 1.00 0.00 H new ATOM 362 N TYR A 27 10.577 -3.273 -5.414 1.00 0.00 N ATOM 363 CA TYR A 27 10.173 -3.024 -4.035 1.00 0.00 C ATOM 364 C TYR A 27 8.795 -2.371 -3.981 1.00 0.00 C ATOM 365 O TYR A 27 8.021 -2.602 -3.051 1.00 0.00 O ATOM 366 CB TYR A 27 11.200 -2.134 -3.333 1.00 0.00 C ATOM 367 CG TYR A 27 12.543 -2.799 -3.134 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.629 -4.121 -2.715 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.725 -2.107 -3.364 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.854 -4.734 -2.531 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.954 -2.711 -3.184 1.00 0.00 C ATOM 372 CZ TYR A 27 15.013 -4.025 -2.767 1.00 0.00 C ATOM 373 OH TYR A 27 16.235 -4.630 -2.585 1.00 0.00 O ATOM 0 H TYR A 27 11.187 -2.558 -5.810 1.00 0.00 H new ATOM 0 HA TYR A 27 10.121 -3.983 -3.519 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.338 -1.223 -3.916 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.805 -1.834 -2.362 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.723 -4.679 -2.530 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.682 -1.078 -3.689 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.903 -5.762 -2.204 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.863 -2.158 -3.369 1.00 0.00 H new ATOM 0 HH TYR A 27 16.950 -3.993 -2.795 1.00 0.00 H new ATOM 383 N LEU A 28 8.495 -1.554 -4.985 1.00 0.00 N ATOM 384 CA LEU A 28 7.211 -0.867 -5.054 1.00 0.00 C ATOM 385 C LEU A 28 6.098 -1.831 -5.452 1.00 0.00 C ATOM 386 O LEU A 28 5.044 -1.876 -4.816 1.00 0.00 O ATOM 387 CB LEU A 28 7.281 0.289 -6.054 1.00 0.00 C ATOM 388 CG LEU A 28 5.940 0.854 -6.523 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.096 1.281 -5.333 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.157 2.022 -7.473 1.00 0.00 C ATOM 0 H LEU A 28 9.124 -1.352 -5.762 1.00 0.00 H new ATOM 0 HA LEU A 28 6.986 -0.470 -4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.856 1.098 -5.603 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.837 -0.048 -6.929 1.00 0.00 H new ATOM 0 HG LEU A 28 5.404 0.071 -7.059 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.145 1.681 -5.686 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.912 0.420 -4.690 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.625 2.049 -4.768 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.192 2.412 -7.797 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.713 2.808 -6.962 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.722 1.684 -8.342 1.00 0.00 H new ATOM 402 N VAL A 29 6.339 -2.603 -6.507 1.00 0.00 N ATOM 403 CA VAL A 29 5.359 -3.569 -6.988 1.00 0.00 C ATOM 404 C VAL A 29 4.875 -4.470 -5.857 1.00 0.00 C ATOM 405 O VAL A 29 3.672 -4.632 -5.652 1.00 0.00 O ATOM 406 CB VAL A 29 5.940 -4.445 -8.114 1.00 0.00 C ATOM 407 CG1 VAL A 29 4.918 -5.474 -8.571 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.396 -3.580 -9.279 1.00 0.00 C ATOM 0 H VAL A 29 7.205 -2.578 -7.045 1.00 0.00 H new ATOM 0 HA VAL A 29 4.517 -2.998 -7.380 1.00 0.00 H new ATOM 0 HB VAL A 29 6.808 -4.978 -7.726 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.346 -6.084 -9.367 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.645 -6.113 -7.731 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.029 -4.964 -8.943 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.804 -4.215 -10.066 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.547 -3.018 -9.669 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.164 -2.886 -8.938 1.00 0.00 H new ATOM 418 N GLN A 30 5.820 -5.053 -5.126 1.00 0.00 N ATOM 419 CA GLN A 30 5.489 -5.938 -4.016 1.00 0.00 C ATOM 420 C GLN A 30 4.536 -5.254 -3.041 1.00 0.00 C ATOM 421 O GLN A 30 3.742 -5.913 -2.367 1.00 0.00 O ATOM 422 CB GLN A 30 6.761 -6.371 -3.285 1.00 0.00 C ATOM 423 CG GLN A 30 7.594 -7.380 -4.060 1.00 0.00 C ATOM 424 CD GLN A 30 7.385 -8.802 -3.579 1.00 0.00 C ATOM 425 OE1 GLN A 30 7.424 -9.076 -2.379 1.00 0.00 O ATOM 426 NE2 GLN A 30 7.161 -9.717 -4.514 1.00 0.00 N ATOM 0 H GLN A 30 6.820 -4.928 -5.283 1.00 0.00 H new ATOM 0 HA GLN A 30 4.994 -6.820 -4.422 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.370 -5.491 -3.080 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.488 -6.801 -2.321 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.341 -7.318 -5.118 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.649 -7.121 -3.969 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.137 -9.446 -5.497 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.013 -10.691 -4.249 1.00 0.00 H new ATOM 435 N HIS A 31 4.619 -3.929 -2.969 1.00 0.00 N ATOM 436 CA HIS A 31 3.764 -3.157 -2.076 1.00 0.00 C ATOM 437 C HIS A 31 2.427 -2.843 -2.741 1.00 0.00 C ATOM 438 O HIS A 31 1.410 -2.684 -2.066 1.00 0.00 O ATOM 439 CB HIS A 31 4.460 -1.858 -1.666 1.00 0.00 C ATOM 440 CG HIS A 31 3.568 -0.909 -0.927 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.493 -0.863 0.450 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.712 0.037 -1.380 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.628 0.068 0.811 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.140 0.629 -0.281 1.00 0.00 N ATOM 0 H HIS A 31 5.270 -3.368 -3.519 1.00 0.00 H new ATOM 0 HA HIS A 31 3.575 -3.756 -1.185 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.320 -2.098 -1.040 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.843 -1.363 -2.558 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.516 0.281 -2.414 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.365 0.326 1.826 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.450 1.380 -0.304 1.00 0.00 H new ATOM 452 N GLU A 32 2.437 -2.755 -4.067 1.00 0.00 N ATOM 453 CA GLU A 32 1.225 -2.458 -4.822 1.00 0.00 C ATOM 454 C GLU A 32 0.298 -3.670 -4.860 1.00 0.00 C ATOM 455 O GLU A 32 -0.917 -3.530 -5.002 1.00 0.00 O ATOM 456 CB GLU A 32 1.578 -2.027 -6.247 1.00 0.00 C ATOM 457 CG GLU A 32 2.345 -0.718 -6.315 1.00 0.00 C ATOM 458 CD GLU A 32 1.891 0.166 -7.460 1.00 0.00 C ATOM 459 OE1 GLU A 32 0.832 0.814 -7.327 1.00 0.00 O ATOM 460 OE2 GLU A 32 2.596 0.209 -8.491 1.00 0.00 O ATOM 0 H GLU A 32 3.270 -2.885 -4.641 1.00 0.00 H new ATOM 0 HA GLU A 32 0.706 -1.641 -4.321 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.171 -2.811 -6.718 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.660 -1.931 -6.826 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.222 -0.180 -5.375 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.409 -0.930 -6.424 1.00 0.00 H new ATOM 467 N ARG A 33 0.880 -4.857 -4.732 1.00 0.00 N ATOM 468 CA ARG A 33 0.107 -6.093 -4.754 1.00 0.00 C ATOM 469 C ARG A 33 -0.491 -6.384 -3.380 1.00 0.00 C ATOM 470 O ARG A 33 -1.578 -6.953 -3.272 1.00 0.00 O ATOM 471 CB ARG A 33 0.988 -7.263 -5.197 1.00 0.00 C ATOM 472 CG ARG A 33 2.176 -7.512 -4.281 1.00 0.00 C ATOM 473 CD ARG A 33 2.924 -8.777 -4.671 1.00 0.00 C ATOM 474 NE ARG A 33 2.101 -9.972 -4.507 1.00 0.00 N ATOM 475 CZ ARG A 33 2.375 -11.137 -5.083 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.444 -11.264 -5.856 1.00 0.00 N ATOM 477 NH2 ARG A 33 1.577 -12.180 -4.885 1.00 0.00 N ATOM 0 H ARG A 33 1.884 -4.989 -4.612 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.708 -5.970 -5.468 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.381 -8.167 -5.244 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.352 -7.071 -6.206 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.854 -6.660 -4.323 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.831 -7.595 -3.250 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.249 -8.700 -5.709 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.823 -8.869 -4.061 1.00 0.00 H new ATOM 0 HE ARG A 33 1.271 -9.909 -3.918 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.060 -10.465 -6.010 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.651 -12.160 -6.297 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.753 -12.086 -4.290 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.788 -13.075 -5.327 1.00 0.00 H new ATOM 491 N THR A 34 0.227 -5.991 -2.333 1.00 0.00 N ATOM 492 CA THR A 34 -0.231 -6.210 -0.967 1.00 0.00 C ATOM 493 C THR A 34 -1.527 -5.455 -0.693 1.00 0.00 C ATOM 494 O THR A 34 -2.308 -5.837 0.179 1.00 0.00 O ATOM 495 CB THR A 34 0.831 -5.773 0.059 1.00 0.00 C ATOM 496 OG1 THR A 34 1.143 -4.387 -0.120 1.00 0.00 O ATOM 497 CG2 THR A 34 2.096 -6.605 -0.083 1.00 0.00 C ATOM 0 H THR A 34 1.128 -5.519 -2.405 1.00 0.00 H new ATOM 0 HA THR A 34 -0.408 -7.280 -0.862 1.00 0.00 H new ATOM 0 HB THR A 34 0.424 -5.928 1.058 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.037 -4.147 -1.064 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.831 -6.278 0.652 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.861 -7.656 0.082 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.504 -6.478 -1.086 1.00 0.00 H new ATOM 505 N HIS A 35 -1.750 -4.381 -1.444 1.00 0.00 N ATOM 506 CA HIS A 35 -2.954 -3.572 -1.283 1.00 0.00 C ATOM 507 C HIS A 35 -4.201 -4.378 -1.634 1.00 0.00 C ATOM 508 O HIS A 35 -4.598 -4.451 -2.797 1.00 0.00 O ATOM 509 CB HIS A 35 -2.875 -2.323 -2.161 1.00 0.00 C ATOM 510 CG HIS A 35 -2.203 -1.163 -1.494 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.795 -0.425 -0.491 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.980 -0.616 -1.689 1.00 0.00 C ATOM 513 CE1 HIS A 35 -1.967 0.527 -0.100 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.858 0.432 -0.811 1.00 0.00 N ATOM 0 H HIS A 35 -1.114 -4.051 -2.169 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.022 -3.269 -0.238 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.337 -2.566 -3.077 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.883 -2.030 -2.452 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.727 -0.589 -0.110 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.238 -0.943 -2.403 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.163 1.258 0.670 1.00 0.00 H new