USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 12 CYS SG : rot -159:sc= 2.18 USER MOD Set 1.2: A 15 CYS SG : rot 145:sc= 1.47 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.687 K(o=4.7,f=-1.2) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.347 K(o=4.7,f=-0.99) USER MOD Set 2.1: A 19 SER OG : rot 100:sc= 0.449 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.479 K(o=0.93,f=-0.37) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.375 4.085 1.900 1.00 0.00 N ATOM 105 CA TYR A 10 -3.914 4.065 1.865 1.00 0.00 C ATOM 106 C TYR A 10 -3.416 3.344 0.608 1.00 0.00 C ATOM 107 O TYR A 10 -3.274 2.120 0.594 1.00 0.00 O ATOM 108 CB TYR A 10 -3.359 3.449 3.155 1.00 0.00 C ATOM 109 CG TYR A 10 -3.798 4.158 4.419 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.148 5.336 4.833 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.887 3.657 5.157 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.590 6.014 5.986 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.327 4.327 6.312 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.677 5.508 6.733 1.00 0.00 C ATOM 115 OH TYR A 10 -5.096 6.168 7.848 1.00 0.00 O ATOM 0 HA TYR A 10 -3.541 5.088 1.812 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.670 2.406 3.210 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.270 3.454 3.108 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.312 5.719 4.267 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.386 2.755 4.835 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.097 6.922 6.299 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.162 3.939 6.877 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.854 5.690 8.246 1.00 0.00 H new ATOM 125 N LYS A 11 -3.170 4.111 -0.459 1.00 0.00 N ATOM 126 CA LYS A 11 -2.799 3.616 -1.796 1.00 0.00 C ATOM 127 C LYS A 11 -1.305 3.797 -2.099 1.00 0.00 C ATOM 128 O LYS A 11 -0.704 4.799 -1.707 1.00 0.00 O ATOM 129 CB LYS A 11 -3.657 4.283 -2.886 1.00 0.00 C ATOM 130 CG LYS A 11 -5.175 4.231 -2.633 1.00 0.00 C ATOM 131 CD LYS A 11 -5.951 4.563 -3.918 1.00 0.00 C ATOM 132 CE LYS A 11 -7.437 4.874 -3.680 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.226 3.685 -3.270 1.00 0.00 N ATOM 0 H LYS A 11 -3.225 5.129 -0.418 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.997 2.544 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.354 5.326 -2.980 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.445 3.802 -3.841 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.456 3.239 -2.278 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.442 4.938 -1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.483 5.419 -4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.871 3.723 -4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.522 5.641 -2.910 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.865 5.289 -4.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.218 3.960 -3.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.173 2.960 -4.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.840 3.301 -2.384 1.00 0.00 H new ATOM 147 N CYS A 12 -0.726 2.851 -2.839 1.00 0.00 N ATOM 148 CA CYS A 12 0.652 2.906 -3.326 1.00 0.00 C ATOM 149 C CYS A 12 0.825 4.001 -4.410 1.00 0.00 C ATOM 150 O CYS A 12 -0.032 4.132 -5.292 1.00 0.00 O ATOM 151 CB CYS A 12 1.044 1.507 -3.816 1.00 0.00 C ATOM 152 SG CYS A 12 2.763 1.488 -4.413 1.00 0.00 S ATOM 0 H CYS A 12 -1.216 2.003 -3.124 1.00 0.00 H new ATOM 0 HA CYS A 12 1.328 3.193 -2.520 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.928 0.787 -3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.373 1.196 -4.617 1.00 0.00 H new ATOM 0 HG CYS A 12 2.936 0.473 -5.206 1.00 0.00 H new ATOM 157 N PRO A 13 1.923 4.783 -4.383 1.00 0.00 N ATOM 158 CA PRO A 13 2.257 5.750 -5.426 1.00 0.00 C ATOM 159 C PRO A 13 2.795 5.096 -6.715 1.00 0.00 C ATOM 160 O PRO A 13 2.920 5.786 -7.730 1.00 0.00 O ATOM 161 CB PRO A 13 3.290 6.681 -4.779 1.00 0.00 C ATOM 162 CG PRO A 13 4.012 5.773 -3.786 1.00 0.00 C ATOM 163 CD PRO A 13 2.907 4.832 -3.314 1.00 0.00 C ATOM 0 HA PRO A 13 1.369 6.286 -5.762 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.976 7.095 -5.518 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.813 7.524 -4.279 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.831 5.229 -4.258 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.440 6.339 -2.959 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.305 3.839 -3.107 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.458 5.194 -2.389 1.00 0.00 H new ATOM 171 N GLN A 14 3.116 3.792 -6.699 1.00 0.00 N ATOM 172 CA GLN A 14 3.669 3.055 -7.849 1.00 0.00 C ATOM 173 C GLN A 14 2.765 1.913 -8.360 1.00 0.00 C ATOM 174 O GLN A 14 2.817 1.600 -9.554 1.00 0.00 O ATOM 175 CB GLN A 14 5.074 2.524 -7.508 1.00 0.00 C ATOM 176 CG GLN A 14 6.083 3.643 -7.193 1.00 0.00 C ATOM 177 CD GLN A 14 7.525 3.152 -7.029 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.902 2.040 -7.377 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.406 3.978 -6.506 1.00 0.00 N ATOM 0 H GLN A 14 2.996 3.209 -5.871 1.00 0.00 H new ATOM 0 HA GLN A 14 3.729 3.770 -8.670 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.004 1.854 -6.651 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.446 1.933 -8.345 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.051 4.383 -7.992 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.776 4.149 -6.278 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.117 4.910 -6.208 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.377 3.686 -6.399 1.00 0.00 H new ATOM 188 N CYS A 15 1.928 1.320 -7.499 1.00 0.00 N ATOM 189 CA CYS A 15 1.054 0.180 -7.826 1.00 0.00 C ATOM 190 C CYS A 15 -0.449 0.530 -7.759 1.00 0.00 C ATOM 191 O CYS A 15 -0.853 1.589 -7.273 1.00 0.00 O ATOM 192 CB CYS A 15 1.330 -1.005 -6.874 1.00 0.00 C ATOM 193 SG CYS A 15 3.096 -1.325 -6.569 1.00 0.00 S ATOM 0 H CYS A 15 1.836 1.626 -6.530 1.00 0.00 H new ATOM 0 HA CYS A 15 1.289 -0.092 -8.855 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.838 -0.812 -5.921 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.876 -1.904 -7.291 1.00 0.00 H new ATOM 0 HG CYS A 15 3.260 -1.718 -5.341 1.00 0.00 H new ATOM 198 N SER A 16 -1.285 -0.433 -8.158 1.00 0.00 N ATOM 199 CA SER A 16 -2.744 -0.424 -7.930 1.00 0.00 C ATOM 200 C SER A 16 -3.115 -0.859 -6.493 1.00 0.00 C ATOM 201 O SER A 16 -4.297 -0.970 -6.159 1.00 0.00 O ATOM 202 CB SER A 16 -3.450 -1.322 -8.955 1.00 0.00 C ATOM 203 OG SER A 16 -3.130 -0.926 -10.283 1.00 0.00 O ATOM 0 H SER A 16 -0.965 -1.261 -8.660 1.00 0.00 H new ATOM 0 HA SER A 16 -3.083 0.604 -8.056 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.155 -2.360 -8.800 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.529 -1.272 -8.806 1.00 0.00 H new ATOM 0 HG SER A 16 -3.589 -1.513 -10.919 1.00 0.00 H new ATOM 209 N TYR A 17 -2.116 -1.127 -5.639 1.00 0.00 N ATOM 210 CA TYR A 17 -2.264 -1.559 -4.245 1.00 0.00 C ATOM 211 C TYR A 17 -2.968 -0.501 -3.382 1.00 0.00 C ATOM 212 O TYR A 17 -2.621 0.682 -3.430 1.00 0.00 O ATOM 213 CB TYR A 17 -0.875 -1.881 -3.669 1.00 0.00 C ATOM 214 CG TYR A 17 -0.866 -2.254 -2.196 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.714 -1.256 -1.211 1.00 0.00 C ATOM 216 CD2 TYR A 17 -1.019 -3.600 -1.812 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.724 -1.601 0.153 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.014 -3.951 -0.448 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.866 -2.951 0.538 1.00 0.00 C ATOM 220 OH TYR A 17 -0.862 -3.282 1.857 1.00 0.00 O ATOM 0 H TYR A 17 -1.138 -1.044 -5.916 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.892 -2.450 -4.229 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.442 -2.702 -4.240 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.228 -1.016 -3.814 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.590 -0.224 -1.505 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.140 -4.365 -2.565 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.623 -0.833 0.905 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.123 -4.985 -0.156 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.971 -4.251 1.951 1.00 0.00 H new ATOM 230 N ALA A 18 -3.916 -0.943 -2.552 1.00 0.00 N ATOM 231 CA ALA A 18 -4.548 -0.140 -1.508 1.00 0.00 C ATOM 232 C ALA A 18 -4.810 -0.967 -0.233 1.00 0.00 C ATOM 233 O ALA A 18 -5.087 -2.167 -0.314 1.00 0.00 O ATOM 234 CB ALA A 18 -5.833 0.485 -2.068 1.00 0.00 C ATOM 0 H ALA A 18 -4.274 -1.897 -2.591 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.871 0.660 -1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.312 1.086 -1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.588 1.118 -2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.513 -0.305 -2.386 1.00 0.00 H new ATOM 240 N SER A 19 -4.770 -0.323 0.938 1.00 0.00 N ATOM 241 CA SER A 19 -5.090 -0.925 2.242 1.00 0.00 C ATOM 242 C SER A 19 -5.913 0.007 3.143 1.00 0.00 C ATOM 243 O SER A 19 -5.994 1.216 2.914 1.00 0.00 O ATOM 244 CB SER A 19 -3.808 -1.371 2.954 1.00 0.00 C ATOM 245 OG SER A 19 -4.137 -2.319 3.962 1.00 0.00 O ATOM 0 H SER A 19 -4.507 0.660 1.010 1.00 0.00 H new ATOM 0 HA SER A 19 -5.713 -1.797 2.043 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.114 -1.811 2.237 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.306 -0.511 3.397 1.00 0.00 H new ATOM 0 HG SER A 19 -3.959 -3.224 3.630 1.00 0.00 H new ATOM 251 N ALA A 20 -6.532 -0.564 4.179 1.00 0.00 N ATOM 252 CA ALA A 20 -7.304 0.146 5.204 1.00 0.00 C ATOM 253 C ALA A 20 -6.446 0.653 6.386 1.00 0.00 C ATOM 254 O ALA A 20 -6.965 1.323 7.280 1.00 0.00 O ATOM 255 CB ALA A 20 -8.434 -0.784 5.665 1.00 0.00 C ATOM 0 H ALA A 20 -6.509 -1.572 4.334 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.716 1.056 4.767 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.028 -0.283 6.430 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.070 -1.032 4.816 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.007 -1.698 6.078 1.00 0.00 H new ATOM 261 N ILE A 21 -5.143 0.334 6.400 1.00 0.00 N ATOM 262 CA ILE A 21 -4.199 0.635 7.489 1.00 0.00 C ATOM 263 C ILE A 21 -2.915 1.258 6.911 1.00 0.00 C ATOM 264 O ILE A 21 -2.340 0.736 5.953 1.00 0.00 O ATOM 265 CB ILE A 21 -3.913 -0.658 8.300 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.205 -1.221 8.942 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.835 -0.426 9.375 1.00 0.00 C ATOM 268 CD1 ILE A 21 -5.024 -2.547 9.694 1.00 0.00 C ATOM 0 H ILE A 21 -4.700 -0.159 5.625 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.634 1.364 8.173 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.533 -1.398 7.595 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.604 -0.479 9.633 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.951 -1.362 8.160 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.662 -1.353 9.922 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.908 -0.107 8.898 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.171 0.346 10.067 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.981 -2.863 10.109 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.658 -3.309 9.006 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.305 -2.412 10.502 1.00 0.00 H new ATOM 280 N LYS A 22 -2.420 2.340 7.528 1.00 0.00 N ATOM 281 CA LYS A 22 -1.205 3.062 7.094 1.00 0.00 C ATOM 282 C LYS A 22 0.067 2.210 7.197 1.00 0.00 C ATOM 283 O LYS A 22 0.919 2.256 6.312 1.00 0.00 O ATOM 284 CB LYS A 22 -1.084 4.361 7.911 1.00 0.00 C ATOM 285 CG LYS A 22 -0.075 5.345 7.297 1.00 0.00 C ATOM 286 CD LYS A 22 -0.071 6.675 8.069 1.00 0.00 C ATOM 287 CE LYS A 22 0.839 7.732 7.427 1.00 0.00 C ATOM 288 NZ LYS A 22 2.284 7.402 7.558 1.00 0.00 N ATOM 0 H LYS A 22 -2.855 2.748 8.355 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.307 3.299 6.035 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.061 4.839 7.975 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.779 4.120 8.929 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.923 4.907 7.313 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.327 5.526 6.252 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.089 7.062 8.122 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.256 6.495 9.093 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.587 7.829 6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.648 8.700 7.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.853 8.148 7.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.535 7.335 8.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.476 6.492 7.093 1.00 0.00 H new ATOM 302 N ALA A 23 0.172 1.385 8.240 1.00 0.00 N ATOM 303 CA ALA A 23 1.287 0.456 8.449 1.00 0.00 C ATOM 304 C ALA A 23 1.393 -0.626 7.356 1.00 0.00 C ATOM 305 O ALA A 23 2.501 -0.998 6.967 1.00 0.00 O ATOM 306 CB ALA A 23 1.123 -0.182 9.831 1.00 0.00 C ATOM 0 H ALA A 23 -0.530 1.342 8.979 1.00 0.00 H new ATOM 0 HA ALA A 23 2.217 1.021 8.389 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.942 -0.878 10.010 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.135 0.596 10.595 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.175 -0.718 9.874 1.00 0.00 H new ATOM 312 N ASN A 24 0.264 -1.090 6.807 1.00 0.00 N ATOM 313 CA ASN A 24 0.256 -2.044 5.691 1.00 0.00 C ATOM 314 C ASN A 24 0.869 -1.413 4.428 1.00 0.00 C ATOM 315 O ASN A 24 1.722 -2.023 3.781 1.00 0.00 O ATOM 316 CB ASN A 24 -1.182 -2.521 5.432 1.00 0.00 C ATOM 317 CG ASN A 24 -1.771 -3.428 6.501 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.124 -3.866 7.442 1.00 0.00 O ATOM 319 ND2 ASN A 24 -3.037 -3.745 6.369 1.00 0.00 N ATOM 0 H ASN A 24 -0.667 -0.816 7.122 1.00 0.00 H new ATOM 0 HA ASN A 24 0.868 -2.907 5.955 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.824 -1.646 5.328 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.206 -3.049 4.479 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.483 -4.358 7.052 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.575 -3.379 5.584 1.00 0.00 H new ATOM 326 N LEU A 25 0.517 -0.153 4.131 1.00 0.00 N ATOM 327 CA LEU A 25 1.145 0.612 3.056 1.00 0.00 C ATOM 328 C LEU A 25 2.629 0.890 3.345 1.00 0.00 C ATOM 329 O LEU A 25 3.445 0.781 2.435 1.00 0.00 O ATOM 330 CB LEU A 25 0.352 1.907 2.800 1.00 0.00 C ATOM 331 CG LEU A 25 0.976 2.786 1.698 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.033 2.062 0.352 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.180 4.075 1.522 1.00 0.00 C ATOM 0 H LEU A 25 -0.210 0.359 4.631 1.00 0.00 H new ATOM 0 HA LEU A 25 1.120 0.013 2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.670 1.652 2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.294 2.480 3.725 1.00 0.00 H new ATOM 0 HG LEU A 25 1.993 3.013 2.019 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.480 2.718 -0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.636 1.159 0.450 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.024 1.792 0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.637 4.681 0.740 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.845 3.834 1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.179 4.633 2.459 1.00 0.00 H new ATOM 345 N ASN A 26 3.010 1.186 4.590 1.00 0.00 N ATOM 346 CA ASN A 26 4.416 1.375 4.963 1.00 0.00 C ATOM 347 C ASN A 26 5.251 0.114 4.659 1.00 0.00 C ATOM 348 O ASN A 26 6.272 0.204 3.984 1.00 0.00 O ATOM 349 CB ASN A 26 4.491 1.806 6.439 1.00 0.00 C ATOM 350 CG ASN A 26 5.884 2.218 6.899 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.801 2.450 6.125 1.00 0.00 O ATOM 352 ND2 ASN A 26 6.085 2.339 8.191 1.00 0.00 N ATOM 0 H ASN A 26 2.357 1.301 5.365 1.00 0.00 H new ATOM 0 HA ASN A 26 4.855 2.169 4.359 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.807 2.640 6.598 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.142 0.984 7.064 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.000 2.624 8.540 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.326 2.148 8.845 1.00 0.00 H new ATOM 359 N VAL A 27 4.786 -1.081 5.044 1.00 0.00 N ATOM 360 CA VAL A 27 5.455 -2.355 4.702 1.00 0.00 C ATOM 361 C VAL A 27 5.482 -2.600 3.189 1.00 0.00 C ATOM 362 O VAL A 27 6.493 -3.072 2.666 1.00 0.00 O ATOM 363 CB VAL A 27 4.777 -3.535 5.428 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.317 -4.907 5.000 1.00 0.00 C ATOM 365 CG2 VAL A 27 4.998 -3.422 6.940 1.00 0.00 C ATOM 0 H VAL A 27 3.939 -1.198 5.600 1.00 0.00 H new ATOM 0 HA VAL A 27 6.489 -2.280 5.039 1.00 0.00 H new ATOM 0 HB VAL A 27 3.722 -3.473 5.160 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.796 -5.691 5.550 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.155 -5.045 3.931 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.384 -4.961 5.215 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.515 -4.260 7.442 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.067 -3.438 7.154 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.570 -2.487 7.301 1.00 0.00 H new ATOM 375 N HIS A 28 4.426 -2.233 2.460 1.00 0.00 N ATOM 376 CA HIS A 28 4.416 -2.321 1.000 1.00 0.00 C ATOM 377 C HIS A 28 5.457 -1.378 0.358 1.00 0.00 C ATOM 378 O HIS A 28 6.173 -1.766 -0.567 1.00 0.00 O ATOM 379 CB HIS A 28 2.994 -2.050 0.486 1.00 0.00 C ATOM 380 CG HIS A 28 2.888 -2.120 -1.015 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.640 -3.244 -1.768 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.091 -1.087 -1.886 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.700 -2.905 -3.064 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.000 -1.592 -3.201 1.00 0.00 N ATOM 0 H HIS A 28 3.562 -1.870 2.861 1.00 0.00 H new ATOM 0 HA HIS A 28 4.707 -3.329 0.705 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.310 -2.775 0.927 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.674 -1.064 0.822 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.444 -4.176 -1.403 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.287 -0.060 -1.615 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.532 -3.586 -3.885 1.00 0.00 H new ATOM 392 N LEU A 29 5.604 -0.155 0.875 1.00 0.00 N ATOM 393 CA LEU A 29 6.616 0.817 0.436 1.00 0.00 C ATOM 394 C LEU A 29 8.033 0.437 0.839 1.00 0.00 C ATOM 395 O LEU A 29 8.965 0.800 0.125 1.00 0.00 O ATOM 396 CB LEU A 29 6.351 2.189 1.041 1.00 0.00 C ATOM 397 CG LEU A 29 5.100 2.870 0.498 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.754 3.948 1.516 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.308 3.514 -0.875 1.00 0.00 C ATOM 0 H LEU A 29 5.011 0.197 1.627 1.00 0.00 H new ATOM 0 HA LEU A 29 6.538 0.828 -0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.257 2.087 2.122 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.212 2.830 0.855 1.00 0.00 H new ATOM 0 HG LEU A 29 4.310 2.132 0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.861 4.482 1.191 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.568 3.486 2.486 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.585 4.648 1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.379 3.981 -1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.090 4.271 -0.807 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.604 2.750 -1.594 1.00 0.00 H new ATOM 411 N ARG A 30 8.218 -0.316 1.927 1.00 0.00 N ATOM 412 CA ARG A 30 9.549 -0.785 2.336 1.00 0.00 C ATOM 413 C ARG A 30 10.202 -1.687 1.267 1.00 0.00 C ATOM 414 O ARG A 30 11.422 -1.861 1.266 1.00 0.00 O ATOM 415 CB ARG A 30 9.492 -1.487 3.707 1.00 0.00 C ATOM 416 CG ARG A 30 9.409 -0.487 4.871 1.00 0.00 C ATOM 417 CD ARG A 30 9.172 -1.159 6.232 1.00 0.00 C ATOM 418 NE ARG A 30 10.275 -2.065 6.618 1.00 0.00 N ATOM 419 CZ ARG A 30 11.414 -1.739 7.206 1.00 0.00 C ATOM 420 NH1 ARG A 30 11.713 -0.509 7.518 1.00 0.00 N ATOM 421 NH2 ARG A 30 12.291 -2.657 7.496 1.00 0.00 N ATOM 0 H ARG A 30 7.462 -0.615 2.543 1.00 0.00 H new ATOM 0 HA ARG A 30 10.184 0.095 2.435 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.627 -2.150 3.738 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.377 -2.112 3.830 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.334 0.088 4.914 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.602 0.220 4.677 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.053 -0.391 6.996 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.239 -1.722 6.198 1.00 0.00 H new ATOM 0 HE ARG A 30 10.142 -3.054 6.407 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.057 0.244 7.309 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.603 -0.300 7.971 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.101 -3.633 7.270 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.168 -2.400 7.949 1.00 0.00 H new ATOM 435 N LYS A 31 9.399 -2.219 0.332 1.00 0.00 N ATOM 436 CA LYS A 31 9.831 -2.930 -0.886 1.00 0.00 C ATOM 437 C LYS A 31 10.169 -1.982 -2.052 1.00 0.00 C ATOM 438 O LYS A 31 10.982 -2.343 -2.904 1.00 0.00 O ATOM 439 CB LYS A 31 8.750 -3.945 -1.310 1.00 0.00 C ATOM 440 CG LYS A 31 8.392 -4.951 -0.203 1.00 0.00 C ATOM 441 CD LYS A 31 7.307 -5.931 -0.670 1.00 0.00 C ATOM 442 CE LYS A 31 6.986 -6.924 0.454 1.00 0.00 C ATOM 443 NZ LYS A 31 5.973 -7.926 0.028 1.00 0.00 N ATOM 0 H LYS A 31 8.383 -2.164 0.406 1.00 0.00 H new ATOM 0 HA LYS A 31 10.755 -3.454 -0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.850 -3.405 -1.605 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.097 -4.490 -2.188 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.284 -5.505 0.090 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.045 -4.415 0.680 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.407 -5.384 -0.953 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.646 -6.468 -1.556 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.899 -7.436 0.759 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.618 -6.382 1.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.781 -8.581 0.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.094 -7.439 -0.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.335 -8.460 -0.788 1.00 0.00 H new ATOM 457 N HIS A 32 9.591 -0.776 -2.093 1.00 0.00 N ATOM 458 CA HIS A 32 9.926 0.266 -3.077 1.00 0.00 C ATOM 459 C HIS A 32 11.147 1.123 -2.687 1.00 0.00 C ATOM 460 O HIS A 32 11.860 1.605 -3.570 1.00 0.00 O ATOM 461 CB HIS A 32 8.695 1.156 -3.310 1.00 0.00 C ATOM 462 CG HIS A 32 7.556 0.439 -3.989 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.622 -0.220 -5.193 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.261 0.362 -3.559 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.405 -0.694 -5.487 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.519 -0.358 -4.518 1.00 0.00 N ATOM 0 H HIS A 32 8.866 -0.490 -1.435 1.00 0.00 H new ATOM 0 HA HIS A 32 10.209 -0.245 -3.998 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.350 1.544 -2.352 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.986 2.014 -3.915 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.873 0.781 -2.642 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.163 -1.264 -6.372 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.524 -0.580 -4.489 1.00 0.00 H new