USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 199 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 139:sc= -0.579 USER MOD Set 1.2: A 14 GLN : amide:sc= -2.75 K(o=-15,f=-21!) USER MOD Set 1.3: A 15 CYS SG : rot -33:sc= -3.28! USER MOD Set 1.4: A 28 HIS :FLIP no HD1:sc= -4.43! C(o=-16!,f=-15!) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -3.71! C(o=-15!,f=-15!) USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= 0.239 USER MOD Set 2.2: A 19 SER OG : rot 131:sc= 2.2 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= -0.467 K(o=-0.47,f=-1.3) USER MOD Single : A 18 SER OG : rot 25:sc= 0.134 USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00701 USER MOD Single : A 22 LYS NZ :NH3+ -152:sc= -0.198 (180deg=-1.21) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 143:sc=-0.00129 (180deg=-1.42) USER MOD Single : A 31 GLN : amide:sc= -0.164 K(o=-0.16,f=-8.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N TYR A 10 -5.461 -6.898 -2.350 1.00 0.00 N ATOM 103 CA TYR A 10 -4.459 -6.215 -3.161 1.00 0.00 C ATOM 104 C TYR A 10 -3.103 -6.212 -2.462 1.00 0.00 C ATOM 105 O TYR A 10 -3.017 -6.030 -1.248 1.00 0.00 O ATOM 106 CB TYR A 10 -4.899 -4.778 -3.449 1.00 0.00 C ATOM 107 CG TYR A 10 -6.065 -4.683 -4.408 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.342 -5.067 -4.019 1.00 0.00 C ATOM 109 CD2 TYR A 10 -5.888 -4.211 -5.702 1.00 0.00 C ATOM 110 CE1 TYR A 10 -8.410 -4.982 -4.891 1.00 0.00 C ATOM 111 CE2 TYR A 10 -6.950 -4.121 -6.581 1.00 0.00 C ATOM 112 CZ TYR A 10 -8.209 -4.508 -6.171 1.00 0.00 C ATOM 113 OH TYR A 10 -9.270 -4.422 -7.044 1.00 0.00 O ATOM 0 HA TYR A 10 -4.361 -6.754 -4.103 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.171 -4.295 -2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.055 -4.224 -3.860 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.503 -5.438 -3.018 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.903 -3.909 -6.027 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.397 -5.285 -4.573 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.795 -3.750 -7.583 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.959 -4.068 -7.903 1.00 0.00 H new ATOM 123 N TYR A 11 -2.045 -6.415 -3.239 1.00 0.00 N ATOM 124 CA TYR A 11 -0.691 -6.439 -2.697 1.00 0.00 C ATOM 125 C TYR A 11 -0.005 -5.089 -2.887 1.00 0.00 C ATOM 126 O TYR A 11 0.078 -4.573 -4.002 1.00 0.00 O ATOM 127 CB TYR A 11 0.130 -7.541 -3.368 1.00 0.00 C ATOM 128 CG TYR A 11 -0.647 -8.815 -3.608 1.00 0.00 C ATOM 129 CD1 TYR A 11 -1.211 -9.518 -2.550 1.00 0.00 C ATOM 130 CD2 TYR A 11 -0.819 -9.316 -4.893 1.00 0.00 C ATOM 131 CE1 TYR A 11 -1.921 -10.683 -2.765 1.00 0.00 C ATOM 132 CE2 TYR A 11 -1.529 -10.479 -5.117 1.00 0.00 C ATOM 133 CZ TYR A 11 -2.078 -11.159 -4.050 1.00 0.00 C ATOM 134 OH TYR A 11 -2.786 -12.319 -4.268 1.00 0.00 O ATOM 0 H TYR A 11 -2.099 -6.565 -4.246 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.757 -6.645 -1.629 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.508 -7.171 -4.321 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.997 -7.766 -2.747 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.092 -9.147 -1.543 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.390 -8.787 -5.731 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.351 -11.218 -1.931 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.654 -10.854 -6.122 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.804 -12.516 -5.228 1.00 0.00 H new ATOM 144 N CYS A 12 0.486 -4.523 -1.790 1.00 0.00 N ATOM 145 CA CYS A 12 1.166 -3.234 -1.833 1.00 0.00 C ATOM 146 C CYS A 12 2.259 -3.231 -2.898 1.00 0.00 C ATOM 147 O CYS A 12 2.831 -4.273 -3.219 1.00 0.00 O ATOM 148 CB CYS A 12 1.770 -2.907 -0.466 1.00 0.00 C ATOM 149 SG CYS A 12 3.056 -1.617 -0.511 1.00 0.00 S ATOM 0 H CYS A 12 0.426 -4.937 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 12 0.431 -2.472 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.973 -2.587 0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.197 -3.816 -0.042 1.00 0.00 H new ATOM 0 HG CYS A 12 2.910 -0.823 0.508 1.00 0.00 H new ATOM 154 N SER A 13 2.543 -2.052 -3.443 1.00 0.00 N ATOM 155 CA SER A 13 3.564 -1.913 -4.475 1.00 0.00 C ATOM 156 C SER A 13 4.952 -2.191 -3.906 1.00 0.00 C ATOM 157 O SER A 13 5.714 -2.983 -4.461 1.00 0.00 O ATOM 158 CB SER A 13 3.520 -0.508 -5.079 1.00 0.00 C ATOM 159 OG SER A 13 4.006 -0.510 -6.410 1.00 0.00 O ATOM 0 H SER A 13 2.080 -1.180 -3.187 1.00 0.00 H new ATOM 0 HA SER A 13 3.358 -2.644 -5.257 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.496 -0.134 -5.063 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.118 0.171 -4.471 1.00 0.00 H new ATOM 0 HG SER A 13 3.966 0.399 -6.774 1.00 0.00 H new ATOM 165 N GLN A 14 5.272 -1.535 -2.796 1.00 0.00 N ATOM 166 CA GLN A 14 6.569 -1.711 -2.152 1.00 0.00 C ATOM 167 C GLN A 14 6.696 -3.110 -1.559 1.00 0.00 C ATOM 168 O GLN A 14 7.483 -3.929 -2.036 1.00 0.00 O ATOM 169 CB GLN A 14 6.765 -0.660 -1.057 1.00 0.00 C ATOM 170 CG GLN A 14 7.403 0.626 -1.556 1.00 0.00 C ATOM 171 CD GLN A 14 6.380 1.634 -2.044 1.00 0.00 C ATOM 172 OE1 GLN A 14 6.114 2.636 -1.380 1.00 0.00 O ATOM 173 NE2 GLN A 14 5.800 1.372 -3.209 1.00 0.00 N ATOM 0 H GLN A 14 4.652 -0.877 -2.324 1.00 0.00 H new ATOM 0 HA GLN A 14 7.343 -1.585 -2.909 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.798 -0.427 -0.611 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.387 -1.082 -0.267 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.991 1.071 -0.753 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.094 0.394 -2.366 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.051 0.529 -3.726 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.103 2.014 -3.587 1.00 0.00 H new ATOM 182 N CYS A 15 5.919 -3.379 -0.516 1.00 0.00 N ATOM 183 CA CYS A 15 5.945 -4.678 0.144 1.00 0.00 C ATOM 184 C CYS A 15 4.753 -5.530 -0.284 1.00 0.00 C ATOM 185 O CYS A 15 3.903 -5.084 -1.055 1.00 0.00 O ATOM 186 CB CYS A 15 5.940 -4.503 1.664 1.00 0.00 C ATOM 187 SG CYS A 15 4.347 -3.936 2.342 1.00 0.00 S ATOM 0 H CYS A 15 5.262 -2.713 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 15 6.861 -5.189 -0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.203 -5.453 2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.715 -3.788 1.939 1.00 0.00 H new ATOM 0 HG CYS A 15 3.765 -3.151 1.485 1.00 0.00 H new ATOM 192 N HIS A 16 4.699 -6.758 0.221 1.00 0.00 N ATOM 193 CA HIS A 16 3.611 -7.673 -0.109 1.00 0.00 C ATOM 194 C HIS A 16 2.487 -7.572 0.918 1.00 0.00 C ATOM 195 O HIS A 16 1.800 -8.555 1.198 1.00 0.00 O ATOM 196 CB HIS A 16 4.128 -9.110 -0.178 1.00 0.00 C ATOM 197 CG HIS A 16 4.531 -9.666 1.153 1.00 0.00 C ATOM 198 ND1 HIS A 16 3.684 -10.413 1.944 1.00 0.00 N ATOM 199 CD2 HIS A 16 5.700 -9.582 1.830 1.00 0.00 C ATOM 200 CE1 HIS A 16 4.314 -10.763 3.052 1.00 0.00 C ATOM 201 NE2 HIS A 16 5.540 -10.271 3.007 1.00 0.00 N ATOM 0 H HIS A 16 5.395 -7.143 0.860 1.00 0.00 H new ATOM 0 HA HIS A 16 3.215 -7.391 -1.084 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.354 -9.745 -0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.983 -9.148 -0.852 1.00 0.00 H new ATOM 0 HD1 HIS A 16 2.722 -10.657 1.711 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.593 -9.068 1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 16 3.898 -11.351 3.857 1.00 0.00 H new ATOM 209 N TYR A 17 2.307 -6.381 1.476 1.00 0.00 N ATOM 210 CA TYR A 17 1.269 -6.153 2.475 1.00 0.00 C ATOM 211 C TYR A 17 -0.085 -5.923 1.810 1.00 0.00 C ATOM 212 O TYR A 17 -0.256 -4.986 1.031 1.00 0.00 O ATOM 213 CB TYR A 17 1.629 -4.953 3.351 1.00 0.00 C ATOM 214 CG TYR A 17 0.572 -4.614 4.378 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.590 -3.945 4.013 1.00 0.00 C ATOM 216 CD2 TYR A 17 0.736 -4.962 5.713 1.00 0.00 C ATOM 217 CE1 TYR A 17 -1.558 -3.633 4.948 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.228 -4.655 6.654 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.372 -3.990 6.267 1.00 0.00 C ATOM 220 OH TYR A 17 -2.335 -3.682 7.201 1.00 0.00 O ATOM 0 H TYR A 17 2.866 -5.558 1.254 1.00 0.00 H new ATOM 0 HA TYR A 17 1.201 -7.043 3.100 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.569 -5.157 3.863 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.795 -4.085 2.713 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.739 -3.664 2.981 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.632 -5.481 6.020 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.455 -3.112 4.648 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.086 -4.935 7.687 1.00 0.00 H new ATOM 0 HH TYR A 17 -2.051 -4.004 8.082 1.00 0.00 H new ATOM 230 N SER A 18 -1.045 -6.787 2.124 1.00 0.00 N ATOM 231 CA SER A 18 -2.384 -6.682 1.556 1.00 0.00 C ATOM 232 C SER A 18 -3.442 -6.674 2.656 1.00 0.00 C ATOM 233 O SER A 18 -3.436 -7.526 3.544 1.00 0.00 O ATOM 234 CB SER A 18 -2.644 -7.840 0.591 1.00 0.00 C ATOM 235 OG SER A 18 -2.693 -9.077 1.280 1.00 0.00 O ATOM 0 H SER A 18 -0.920 -7.568 2.769 1.00 0.00 H new ATOM 0 HA SER A 18 -2.447 -5.741 1.009 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.585 -7.675 0.066 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.858 -7.872 -0.164 1.00 0.00 H new ATOM 0 HG SER A 18 -2.947 -8.922 2.214 1.00 0.00 H new ATOM 241 N SER A 19 -4.349 -5.705 2.589 1.00 0.00 N ATOM 242 CA SER A 19 -5.412 -5.583 3.580 1.00 0.00 C ATOM 243 C SER A 19 -6.728 -5.183 2.920 1.00 0.00 C ATOM 244 O SER A 19 -6.737 -4.552 1.863 1.00 0.00 O ATOM 245 CB SER A 19 -5.029 -4.554 4.645 1.00 0.00 C ATOM 246 OG SER A 19 -4.157 -5.118 5.609 1.00 0.00 O ATOM 0 H SER A 19 -4.369 -4.993 1.859 1.00 0.00 H new ATOM 0 HA SER A 19 -5.545 -6.555 4.055 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.548 -3.698 4.172 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.928 -4.183 5.137 1.00 0.00 H new ATOM 0 HG SER A 19 -3.387 -4.526 5.739 1.00 0.00 H new ATOM 252 N ILE A 20 -7.836 -5.555 3.551 1.00 0.00 N ATOM 253 CA ILE A 20 -9.158 -5.235 3.026 1.00 0.00 C ATOM 254 C ILE A 20 -9.331 -3.729 2.855 1.00 0.00 C ATOM 255 O ILE A 20 -8.688 -2.936 3.544 1.00 0.00 O ATOM 256 CB ILE A 20 -10.273 -5.767 3.945 1.00 0.00 C ATOM 257 CG1 ILE A 20 -10.205 -5.086 5.313 1.00 0.00 C ATOM 258 CG2 ILE A 20 -10.161 -7.277 4.093 1.00 0.00 C ATOM 259 CD1 ILE A 20 -11.493 -5.182 6.100 1.00 0.00 C ATOM 0 H ILE A 20 -7.845 -6.078 4.426 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.238 -5.721 2.054 1.00 0.00 H new ATOM 0 HB ILE A 20 -11.238 -5.536 3.493 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.399 -5.535 5.894 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.951 -4.035 5.175 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.956 -7.639 4.745 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.254 -7.746 3.114 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -9.193 -7.529 4.526 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -11.372 -4.678 7.059 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -12.298 -4.707 5.539 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.738 -6.230 6.270 1.00 0.00 H new ATOM 271 N THR A 21 -10.206 -3.341 1.932 1.00 0.00 N ATOM 272 CA THR A 21 -10.465 -1.931 1.670 1.00 0.00 C ATOM 273 C THR A 21 -9.302 -1.287 0.923 1.00 0.00 C ATOM 274 O THR A 21 -8.769 -0.262 1.347 1.00 0.00 O ATOM 275 CB THR A 21 -10.714 -1.153 2.977 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.595 -1.894 3.828 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.312 0.215 2.687 1.00 0.00 C ATOM 0 H THR A 21 -10.747 -3.984 1.354 1.00 0.00 H new ATOM 0 HA THR A 21 -11.361 -1.884 1.051 1.00 0.00 H new ATOM 0 HB THR A 21 -9.757 -1.014 3.479 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.747 -1.394 4.657 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.479 0.745 3.625 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.625 0.788 2.064 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.261 0.094 2.165 1.00 0.00 H new ATOM 285 N LYS A 22 -8.913 -1.895 -0.192 1.00 0.00 N ATOM 286 CA LYS A 22 -7.814 -1.381 -1.001 1.00 0.00 C ATOM 287 C LYS A 22 -7.840 0.143 -1.047 1.00 0.00 C ATOM 288 O LYS A 22 -6.801 0.786 -1.193 1.00 0.00 O ATOM 289 CB LYS A 22 -7.891 -1.946 -2.421 1.00 0.00 C ATOM 290 CG LYS A 22 -6.938 -1.275 -3.395 1.00 0.00 C ATOM 291 CD LYS A 22 -7.367 -1.497 -4.836 1.00 0.00 C ATOM 292 CE LYS A 22 -8.339 -0.423 -5.300 1.00 0.00 C ATOM 293 NZ LYS A 22 -9.751 -0.781 -4.987 1.00 0.00 N ATOM 0 H LYS A 22 -9.343 -2.745 -0.557 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.878 -1.698 -0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.674 -3.014 -2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.911 -1.839 -2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.897 -0.206 -3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.931 -1.667 -3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.489 -1.498 -5.482 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.834 -2.477 -4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.090 0.524 -4.821 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.231 -0.275 -6.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.384 -0.333 -5.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.865 -1.814 -5.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.990 -0.447 -4.032 1.00 0.00 H new ATOM 307 N ASN A 23 -9.033 0.715 -0.920 1.00 0.00 N ATOM 308 CA ASN A 23 -9.193 2.164 -0.947 1.00 0.00 C ATOM 309 C ASN A 23 -8.315 2.828 0.110 1.00 0.00 C ATOM 310 O ASN A 23 -7.602 3.790 -0.175 1.00 0.00 O ATOM 311 CB ASN A 23 -10.658 2.541 -0.719 1.00 0.00 C ATOM 312 CG ASN A 23 -10.835 4.017 -0.418 1.00 0.00 C ATOM 313 OD1 ASN A 23 -10.774 4.438 0.737 1.00 0.00 O ATOM 314 ND2 ASN A 23 -11.057 4.810 -1.460 1.00 0.00 N ATOM 0 H ASN A 23 -9.903 0.197 -0.797 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.882 2.520 -1.929 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.239 2.281 -1.604 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.057 1.954 0.108 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.185 5.812 -1.320 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.099 4.417 -2.400 1.00 0.00 H new ATOM 321 N CYS A 24 -8.372 2.306 1.331 1.00 0.00 N ATOM 322 CA CYS A 24 -7.583 2.847 2.431 1.00 0.00 C ATOM 323 C CYS A 24 -6.136 2.370 2.350 1.00 0.00 C ATOM 324 O CYS A 24 -5.211 3.092 2.722 1.00 0.00 O ATOM 325 CB CYS A 24 -8.192 2.439 3.773 1.00 0.00 C ATOM 326 SG CYS A 24 -7.494 3.308 5.196 1.00 0.00 S ATOM 0 H CYS A 24 -8.956 1.509 1.583 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.593 3.934 2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.266 2.620 3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.053 1.367 3.912 1.00 0.00 H new ATOM 0 HG CYS A 24 -8.075 2.896 6.284 1.00 0.00 H new ATOM 332 N LEU A 25 -5.949 1.148 1.862 1.00 0.00 N ATOM 333 CA LEU A 25 -4.615 0.572 1.733 1.00 0.00 C ATOM 334 C LEU A 25 -3.614 1.619 1.254 1.00 0.00 C ATOM 335 O LEU A 25 -2.521 1.746 1.806 1.00 0.00 O ATOM 336 CB LEU A 25 -4.640 -0.608 0.760 1.00 0.00 C ATOM 337 CG LEU A 25 -3.280 -1.194 0.380 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.589 -1.777 1.603 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.438 -2.253 -0.701 1.00 0.00 C ATOM 0 H LEU A 25 -6.704 0.538 1.549 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.302 0.219 2.715 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.245 -1.401 1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.144 -0.290 -0.153 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.658 -0.391 -0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.623 -2.189 1.313 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.441 -0.993 2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.208 -2.567 2.028 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.460 -2.659 -0.959 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.078 -3.055 -0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.889 -1.805 -1.586 1.00 0.00 H new ATOM 351 N LYS A 26 -3.996 2.369 0.226 1.00 0.00 N ATOM 352 CA LYS A 26 -3.134 3.408 -0.325 1.00 0.00 C ATOM 353 C LYS A 26 -2.350 4.107 0.780 1.00 0.00 C ATOM 354 O LYS A 26 -1.156 4.371 0.636 1.00 0.00 O ATOM 355 CB LYS A 26 -3.966 4.431 -1.101 1.00 0.00 C ATOM 356 CG LYS A 26 -3.169 5.639 -1.563 1.00 0.00 C ATOM 357 CD LYS A 26 -4.053 6.651 -2.272 1.00 0.00 C ATOM 358 CE LYS A 26 -4.845 7.490 -1.282 1.00 0.00 C ATOM 359 NZ LYS A 26 -4.037 8.615 -0.736 1.00 0.00 N ATOM 0 H LYS A 26 -4.897 2.277 -0.243 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.425 2.935 -1.005 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.407 3.943 -1.970 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.790 4.769 -0.472 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.690 6.111 -0.705 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.373 5.316 -2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.437 7.303 -2.892 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.739 6.131 -2.940 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.734 7.886 -1.772 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.187 6.858 -0.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.643 9.451 -0.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.638 8.341 0.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.265 8.840 -1.395 1.00 0.00 H new ATOM 373 N ARG A 27 -3.028 4.404 1.884 1.00 0.00 N ATOM 374 CA ARG A 27 -2.394 5.072 3.014 1.00 0.00 C ATOM 375 C ARG A 27 -1.150 4.313 3.467 1.00 0.00 C ATOM 376 O ARG A 27 -0.062 4.883 3.562 1.00 0.00 O ATOM 377 CB ARG A 27 -3.379 5.199 4.177 1.00 0.00 C ATOM 378 CG ARG A 27 -2.774 5.826 5.422 1.00 0.00 C ATOM 379 CD ARG A 27 -2.178 4.773 6.343 1.00 0.00 C ATOM 380 NE ARG A 27 -3.189 3.845 6.840 1.00 0.00 N ATOM 381 CZ ARG A 27 -3.028 3.093 7.923 1.00 0.00 C ATOM 382 NH1 ARG A 27 -1.901 3.159 8.619 1.00 0.00 N ATOM 383 NH2 ARG A 27 -3.995 2.272 8.313 1.00 0.00 N ATOM 0 H ARG A 27 -4.017 4.192 2.020 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.093 6.069 2.692 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.231 5.798 3.856 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.761 4.210 4.428 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.001 6.538 5.133 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.540 6.387 5.957 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.408 4.217 5.808 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.690 5.263 7.186 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.068 3.770 6.327 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.155 3.788 8.323 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.780 2.580 9.450 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.863 2.218 7.781 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.870 1.695 9.145 1.00 0.00 H new ATOM 397 N HIS A 28 -1.319 3.025 3.746 1.00 0.00 N ATOM 398 CA HIS A 28 -0.210 2.187 4.189 1.00 0.00 C ATOM 399 C HIS A 28 1.062 2.514 3.413 1.00 0.00 C ATOM 400 O HIS A 28 2.143 2.625 3.992 1.00 0.00 O ATOM 401 CB HIS A 28 -0.560 0.708 4.018 1.00 0.00 C ATOM 402 CG HIS A 28 0.636 -0.171 3.822 1.00 0.00 C ATOM 403 ND1 HIS A 28 1.540 -0.226 2.816 1.00 0.00 N flip ATOM 404 CD2 HIS A 28 1.014 -1.140 4.728 1.00 0.00 C flip ATOM 405 CE1 HIS A 28 2.439 -1.216 3.130 1.00 0.00 C flip ATOM 406 NE2 HIS A 28 2.100 -1.751 4.288 1.00 0.00 N flip ATOM 0 H HIS A 28 -2.213 2.539 3.673 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.033 2.391 5.245 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.110 0.369 4.896 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.226 0.597 3.162 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.502 -1.364 5.652 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.286 -1.509 2.527 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.593 -2.508 4.763 1.00 0.00 H new ATOM 414 N VAL A 29 0.926 2.667 2.100 1.00 0.00 N ATOM 415 CA VAL A 29 2.063 2.981 1.244 1.00 0.00 C ATOM 416 C VAL A 29 2.656 4.341 1.596 1.00 0.00 C ATOM 417 O VAL A 29 3.873 4.525 1.566 1.00 0.00 O ATOM 418 CB VAL A 29 1.665 2.977 -0.244 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.863 3.314 -1.118 1.00 0.00 C ATOM 420 CG2 VAL A 29 1.073 1.631 -0.632 1.00 0.00 C ATOM 0 H VAL A 29 0.038 2.578 1.605 1.00 0.00 H new ATOM 0 HA VAL A 29 2.810 2.206 1.414 1.00 0.00 H new ATOM 0 HB VAL A 29 0.905 3.742 -0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.563 3.306 -2.166 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.238 4.303 -0.855 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.648 2.574 -0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.797 1.645 -1.686 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.810 0.846 -0.460 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.187 1.435 -0.028 1.00 0.00 H new ATOM 430 N ILE A 30 1.789 5.290 1.931 1.00 0.00 N ATOM 431 CA ILE A 30 2.227 6.633 2.291 1.00 0.00 C ATOM 432 C ILE A 30 2.902 6.643 3.658 1.00 0.00 C ATOM 433 O ILE A 30 3.821 7.424 3.901 1.00 0.00 O ATOM 434 CB ILE A 30 1.048 7.624 2.306 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.402 7.702 0.921 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.519 9.000 2.754 1.00 0.00 C ATOM 437 CD1 ILE A 30 -1.066 8.067 0.959 1.00 0.00 C ATOM 0 H ILE A 30 0.779 5.154 1.961 1.00 0.00 H new ATOM 0 HA ILE A 30 2.944 6.945 1.532 1.00 0.00 H new ATOM 0 HB ILE A 30 0.301 7.267 3.016 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.936 8.439 0.321 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.516 6.740 0.421 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.675 9.690 2.760 1.00 0.00 H new ATOM 0 HG22 ILE A 30 1.939 8.932 3.758 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.281 9.365 2.066 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.458 8.104 -0.057 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.613 7.318 1.532 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.186 9.043 1.430 1.00 0.00 H new ATOM 449 N GLN A 31 2.441 5.768 4.546 1.00 0.00 N ATOM 450 CA GLN A 31 3.002 5.676 5.889 1.00 0.00 C ATOM 451 C GLN A 31 4.194 4.724 5.917 1.00 0.00 C ATOM 452 O GLN A 31 5.330 5.142 6.140 1.00 0.00 O ATOM 453 CB GLN A 31 1.935 5.205 6.879 1.00 0.00 C ATOM 454 CG GLN A 31 1.051 6.327 7.399 1.00 0.00 C ATOM 455 CD GLN A 31 0.542 6.066 8.803 1.00 0.00 C ATOM 456 OE1 GLN A 31 -0.300 5.193 9.019 1.00 0.00 O ATOM 457 NE2 GLN A 31 1.052 6.822 9.768 1.00 0.00 N ATOM 0 H GLN A 31 1.681 5.113 4.360 1.00 0.00 H new ATOM 0 HA GLN A 31 3.346 6.668 6.181 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.309 4.454 6.396 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.424 4.718 7.723 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.612 7.261 7.388 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.202 6.457 6.727 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.748 7.534 9.544 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.748 6.691 10.733 1.00 0.00 H new ATOM 466 N LYS A 32 3.927 3.443 5.690 1.00 0.00 N ATOM 467 CA LYS A 32 4.976 2.430 5.688 1.00 0.00 C ATOM 468 C LYS A 32 6.079 2.793 4.699 1.00 0.00 C ATOM 469 O LYS A 32 7.251 2.482 4.918 1.00 0.00 O ATOM 470 CB LYS A 32 4.391 1.061 5.336 1.00 0.00 C ATOM 471 CG LYS A 32 3.447 0.513 6.393 1.00 0.00 C ATOM 472 CD LYS A 32 4.207 -0.051 7.581 1.00 0.00 C ATOM 473 CE LYS A 32 3.322 -0.144 8.815 1.00 0.00 C ATOM 474 NZ LYS A 32 3.862 -1.109 9.813 1.00 0.00 N ATOM 0 H LYS A 32 2.992 3.081 5.505 1.00 0.00 H new ATOM 0 HA LYS A 32 5.408 2.387 6.688 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.858 1.136 4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.207 0.354 5.188 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.778 1.305 6.730 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.823 -0.266 5.956 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.591 -1.040 7.332 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.069 0.581 7.797 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.233 0.841 9.273 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.318 -0.450 8.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.231 -1.144 10.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.923 -2.054 9.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.809 -0.803 10.114 1.00 0.00 H new ATOM 488 N HIS A 33 5.698 3.453 3.609 1.00 0.00 N ATOM 489 CA HIS A 33 6.656 3.859 2.588 1.00 0.00 C ATOM 490 C HIS A 33 6.506 5.342 2.261 1.00 0.00 C ATOM 491 O HIS A 33 5.498 5.963 2.598 1.00 0.00 O ATOM 492 CB HIS A 33 6.468 3.025 1.321 1.00 0.00 C ATOM 493 CG HIS A 33 6.316 1.559 1.586 1.00 0.00 C ATOM 494 ND1 HIS A 33 7.313 0.788 2.147 1.00 0.00 N ATOM 495 CD2 HIS A 33 5.275 0.722 1.365 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.892 -0.459 2.259 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.658 -0.526 1.792 1.00 0.00 N ATOM 0 H HIS A 33 4.733 3.717 3.411 1.00 0.00 H new ATOM 0 HA HIS A 33 7.659 3.690 2.980 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.587 3.383 0.788 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.323 3.180 0.663 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.321 0.986 0.933 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.460 -1.284 2.664 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.083 -1.368 1.755 1.00 0.00 H new