USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=12 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 17 TYR OH : rot -146:sc= 0.0382 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= -0.0456 USER MOD Set 2.1: A 12 CYS SG : rot 166:sc= 0.952 USER MOD Set 2.2: A 14 GLN : amide:sc= -1.14 X(o=-8.8,f=-8.8) USER MOD Set 2.3: A 15 CYS SG : rot -52:sc= -1.17 USER MOD Set 2.4: A 28 HIS : no HE2:sc= -5.74! C(o=-8.8!,f=-8.9!) USER MOD Set 2.5: A 33 HIS : no HD1:sc= -1.66 K(o=-8.8,f=-7.4) 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 HD1:sc= -0.192 X(o=-0.19,f=-0.06) USER MOD Single : A 18 SER OG : rot 180:sc=-0.00222 USER MOD Single : A 21 THR OG1 : rot 55:sc= 0.00239 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -2.37! C(o=-2.4!,f=-3!) USER MOD Single : A 32 LYS NZ :NH3+ 154:sc= -0.0579 (180deg=-0.867) USER MOD ----------------------------------------------------------------- ATOM 102 N TYR A 10 -6.010 -6.530 -1.951 1.00 0.00 N ATOM 103 CA TYR A 10 -4.851 -6.308 -2.808 1.00 0.00 C ATOM 104 C TYR A 10 -3.555 -6.594 -2.055 1.00 0.00 C ATOM 105 O TYR A 10 -3.559 -6.787 -0.839 1.00 0.00 O ATOM 106 CB TYR A 10 -4.844 -4.871 -3.331 1.00 0.00 C ATOM 107 CG TYR A 10 -6.028 -4.541 -4.211 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.305 -4.425 -3.675 1.00 0.00 C ATOM 109 CD2 TYR A 10 -5.871 -4.347 -5.577 1.00 0.00 C ATOM 110 CE1 TYR A 10 -8.391 -4.124 -4.476 1.00 0.00 C ATOM 111 CE2 TYR A 10 -6.950 -4.045 -6.385 1.00 0.00 C ATOM 112 CZ TYR A 10 -8.208 -3.935 -5.830 1.00 0.00 C ATOM 113 OH TYR A 10 -9.286 -3.635 -6.631 1.00 0.00 O ATOM 0 HA TYR A 10 -4.919 -6.994 -3.653 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.829 -4.185 -2.484 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.926 -4.703 -3.894 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.451 -4.572 -2.615 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.888 -4.434 -6.016 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.377 -4.037 -4.044 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.809 -3.896 -7.445 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.986 -3.532 -7.558 1.00 0.00 H new ATOM 123 N TYR A 11 -2.447 -6.618 -2.787 1.00 0.00 N ATOM 124 CA TYR A 11 -1.143 -6.882 -2.191 1.00 0.00 C ATOM 125 C TYR A 11 -0.137 -5.802 -2.581 1.00 0.00 C ATOM 126 O TYR A 11 0.157 -5.608 -3.761 1.00 0.00 O ATOM 127 CB TYR A 11 -0.628 -8.255 -2.626 1.00 0.00 C ATOM 128 CG TYR A 11 -1.679 -9.341 -2.573 1.00 0.00 C ATOM 129 CD1 TYR A 11 -2.321 -9.655 -1.381 1.00 0.00 C ATOM 130 CD2 TYR A 11 -2.030 -10.051 -3.714 1.00 0.00 C ATOM 131 CE1 TYR A 11 -3.281 -10.647 -1.328 1.00 0.00 C ATOM 132 CE2 TYR A 11 -2.990 -11.043 -3.670 1.00 0.00 C ATOM 133 CZ TYR A 11 -3.613 -11.338 -2.475 1.00 0.00 C ATOM 134 OH TYR A 11 -4.570 -12.326 -2.426 1.00 0.00 O ATOM 0 H TYR A 11 -2.426 -6.458 -3.794 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.259 -6.872 -1.107 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.242 -8.184 -3.643 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.208 -8.539 -1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.065 -9.115 -0.482 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.544 -9.824 -4.651 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.769 -10.880 -0.393 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.252 -11.585 -4.567 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.686 -12.713 -3.319 1.00 0.00 H new ATOM 144 N CYS A 12 0.387 -5.103 -1.580 1.00 0.00 N ATOM 145 CA CYS A 12 1.360 -4.043 -1.815 1.00 0.00 C ATOM 146 C CYS A 12 2.463 -4.516 -2.758 1.00 0.00 C ATOM 147 O CYS A 12 2.798 -5.700 -2.794 1.00 0.00 O ATOM 148 CB CYS A 12 1.970 -3.579 -0.491 1.00 0.00 C ATOM 149 SG CYS A 12 2.688 -1.906 -0.549 1.00 0.00 S ATOM 0 H CYS A 12 0.154 -5.252 -0.598 1.00 0.00 H new ATOM 0 HA CYS A 12 0.842 -3.205 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.200 -3.606 0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.745 -4.285 -0.193 1.00 0.00 H new ATOM 0 HG CYS A 12 2.913 -1.488 0.661 1.00 0.00 H new ATOM 154 N SER A 13 3.023 -3.581 -3.520 1.00 0.00 N ATOM 155 CA SER A 13 4.086 -3.903 -4.466 1.00 0.00 C ATOM 156 C SER A 13 5.447 -3.891 -3.777 1.00 0.00 C ATOM 157 O SER A 13 6.112 -4.922 -3.677 1.00 0.00 O ATOM 158 CB SER A 13 4.081 -2.908 -5.628 1.00 0.00 C ATOM 159 OG SER A 13 2.838 -2.926 -6.309 1.00 0.00 O ATOM 0 H SER A 13 2.759 -2.596 -3.501 1.00 0.00 H new ATOM 0 HA SER A 13 3.903 -4.905 -4.854 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.279 -1.904 -5.252 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.884 -3.152 -6.324 1.00 0.00 H new ATOM 0 HG SER A 13 2.859 -2.280 -7.046 1.00 0.00 H new ATOM 165 N GLN A 14 5.855 -2.717 -3.306 1.00 0.00 N ATOM 166 CA GLN A 14 7.137 -2.570 -2.628 1.00 0.00 C ATOM 167 C GLN A 14 7.341 -3.681 -1.603 1.00 0.00 C ATOM 168 O GLN A 14 8.424 -4.259 -1.505 1.00 0.00 O ATOM 169 CB GLN A 14 7.223 -1.206 -1.942 1.00 0.00 C ATOM 170 CG GLN A 14 7.367 -0.045 -2.913 1.00 0.00 C ATOM 171 CD GLN A 14 6.823 1.255 -2.354 1.00 0.00 C ATOM 172 OE1 GLN A 14 5.640 1.357 -2.027 1.00 0.00 O ATOM 173 NE2 GLN A 14 7.686 2.258 -2.241 1.00 0.00 N ATOM 0 H GLN A 14 5.316 -1.854 -3.382 1.00 0.00 H new ATOM 0 HA GLN A 14 7.925 -2.642 -3.377 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.328 -1.055 -1.338 1.00 0.00 H new ATOM 0 HB3 GLN A 14 8.072 -1.205 -1.259 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.420 0.085 -3.165 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.845 -0.284 -3.839 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.657 2.129 -2.524 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.377 3.157 -1.871 1.00 0.00 H new ATOM 182 N CYS A 15 6.294 -3.975 -0.839 1.00 0.00 N ATOM 183 CA CYS A 15 6.358 -5.016 0.180 1.00 0.00 C ATOM 184 C CYS A 15 5.306 -6.091 -0.076 1.00 0.00 C ATOM 185 O CYS A 15 4.437 -5.935 -0.935 1.00 0.00 O ATOM 186 CB CYS A 15 6.156 -4.410 1.570 1.00 0.00 C ATOM 187 SG CYS A 15 4.463 -3.816 1.885 1.00 0.00 S ATOM 0 H CYS A 15 5.390 -3.507 -0.906 1.00 0.00 H new ATOM 0 HA CYS A 15 7.344 -5.478 0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.413 -5.157 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.850 -3.579 1.697 1.00 0.00 H new ATOM 0 HG CYS A 15 4.094 -3.027 0.920 1.00 0.00 H new ATOM 192 N HIS A 16 5.391 -7.184 0.676 1.00 0.00 N ATOM 193 CA HIS A 16 4.446 -8.286 0.532 1.00 0.00 C ATOM 194 C HIS A 16 3.387 -8.240 1.629 1.00 0.00 C ATOM 195 O HIS A 16 3.156 -9.230 2.325 1.00 0.00 O ATOM 196 CB HIS A 16 5.183 -9.626 0.574 1.00 0.00 C ATOM 197 CG HIS A 16 5.665 -10.086 -0.767 1.00 0.00 C ATOM 198 ND1 HIS A 16 6.820 -10.819 -0.940 1.00 0.00 N ATOM 199 CD2 HIS A 16 5.140 -9.916 -2.003 1.00 0.00 C ATOM 200 CE1 HIS A 16 6.986 -11.078 -2.225 1.00 0.00 C ATOM 201 NE2 HIS A 16 5.979 -10.542 -2.891 1.00 0.00 N ATOM 0 H HIS A 16 6.104 -7.330 1.391 1.00 0.00 H new ATOM 0 HA HIS A 16 3.949 -8.183 -0.433 1.00 0.00 H new ATOM 0 HB2 HIS A 16 6.035 -9.542 1.248 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.520 -10.383 0.992 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.230 -9.386 -2.245 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.805 -11.633 -2.657 1.00 0.00 H new ATOM 0 HE2 HIS A 16 5.846 -10.586 -3.901 1.00 0.00 H new ATOM 209 N TYR A 17 2.747 -7.086 1.779 1.00 0.00 N ATOM 210 CA TYR A 17 1.714 -6.910 2.793 1.00 0.00 C ATOM 211 C TYR A 17 0.339 -6.763 2.150 1.00 0.00 C ATOM 212 O TYR A 17 0.140 -5.929 1.266 1.00 0.00 O ATOM 213 CB TYR A 17 2.020 -5.685 3.655 1.00 0.00 C ATOM 214 CG TYR A 17 0.822 -5.165 4.416 1.00 0.00 C ATOM 215 CD1 TYR A 17 0.245 -5.912 5.437 1.00 0.00 C ATOM 216 CD2 TYR A 17 0.264 -3.929 4.115 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.850 -5.442 6.135 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.830 -3.450 4.808 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.384 -4.210 5.817 1.00 0.00 C ATOM 220 OH TYR A 17 -2.475 -3.738 6.509 1.00 0.00 O ATOM 0 H TYR A 17 2.925 -6.258 1.211 1.00 0.00 H new ATOM 0 HA TYR A 17 1.706 -7.798 3.425 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.808 -5.938 4.364 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.408 -4.890 3.018 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.660 -6.877 5.689 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.694 -3.332 3.324 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.286 -6.035 6.925 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.250 -2.486 4.561 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.042 -3.213 5.907 1.00 0.00 H new ATOM 230 N SER A 18 -0.609 -7.579 2.601 1.00 0.00 N ATOM 231 CA SER A 18 -1.966 -7.543 2.069 1.00 0.00 C ATOM 232 C SER A 18 -2.888 -6.745 2.986 1.00 0.00 C ATOM 233 O SER A 18 -2.894 -6.941 4.201 1.00 0.00 O ATOM 234 CB SER A 18 -2.506 -8.963 1.894 1.00 0.00 C ATOM 235 OG SER A 18 -2.957 -9.493 3.129 1.00 0.00 O ATOM 0 H SER A 18 -0.462 -8.273 3.334 1.00 0.00 H new ATOM 0 HA SER A 18 -1.936 -7.052 1.097 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.326 -8.958 1.176 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.726 -9.604 1.483 1.00 0.00 H new ATOM 0 HG SER A 18 -3.299 -10.401 2.990 1.00 0.00 H new ATOM 241 N SER A 19 -3.666 -5.844 2.394 1.00 0.00 N ATOM 242 CA SER A 19 -4.590 -5.013 3.157 1.00 0.00 C ATOM 243 C SER A 19 -5.900 -4.821 2.399 1.00 0.00 C ATOM 244 O SER A 19 -6.034 -5.247 1.251 1.00 0.00 O ATOM 245 CB SER A 19 -3.957 -3.653 3.457 1.00 0.00 C ATOM 246 OG SER A 19 -4.725 -2.931 4.405 1.00 0.00 O ATOM 0 H SER A 19 -3.675 -5.671 1.389 1.00 0.00 H new ATOM 0 HA SER A 19 -4.805 -5.521 4.097 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.945 -3.795 3.836 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.874 -3.076 2.536 1.00 0.00 H new ATOM 0 HG SER A 19 -4.299 -2.066 4.581 1.00 0.00 H new ATOM 252 N ILE A 20 -6.864 -4.178 3.049 1.00 0.00 N ATOM 253 CA ILE A 20 -8.163 -3.928 2.437 1.00 0.00 C ATOM 254 C ILE A 20 -8.014 -3.177 1.118 1.00 0.00 C ATOM 255 O ILE A 20 -6.975 -2.574 0.847 1.00 0.00 O ATOM 256 CB ILE A 20 -9.080 -3.120 3.374 1.00 0.00 C ATOM 257 CG1 ILE A 20 -10.478 -2.988 2.766 1.00 0.00 C ATOM 258 CG2 ILE A 20 -8.484 -1.747 3.645 1.00 0.00 C ATOM 259 CD1 ILE A 20 -11.558 -2.710 3.787 1.00 0.00 C ATOM 0 H ILE A 20 -6.770 -3.821 4.000 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.616 -4.901 2.249 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.164 -3.652 4.322 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.470 -2.185 2.029 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.722 -3.907 2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.144 -1.188 4.309 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.508 -1.861 4.116 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.373 -1.207 2.705 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -12.522 -2.629 3.284 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -11.593 -3.525 4.510 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.338 -1.776 4.304 1.00 0.00 H new ATOM 271 N THR A 21 -9.061 -3.217 0.300 1.00 0.00 N ATOM 272 CA THR A 21 -9.048 -2.540 -0.991 1.00 0.00 C ATOM 273 C THR A 21 -8.251 -1.243 -0.924 1.00 0.00 C ATOM 274 O THR A 21 -8.157 -0.613 0.130 1.00 0.00 O ATOM 275 CB THR A 21 -10.476 -2.228 -1.476 1.00 0.00 C ATOM 276 OG1 THR A 21 -10.430 -1.595 -2.760 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.198 -1.326 -0.487 1.00 0.00 C ATOM 0 H THR A 21 -9.929 -3.711 0.509 1.00 0.00 H new ATOM 0 HA THR A 21 -8.572 -3.219 -1.699 1.00 0.00 H new ATOM 0 HB THR A 21 -11.023 -3.168 -1.554 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.918 -2.153 -3.382 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.204 -1.119 -0.851 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.257 -1.822 0.482 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.651 -0.389 -0.382 1.00 0.00 H new ATOM 285 N LYS A 22 -7.677 -0.847 -2.055 1.00 0.00 N ATOM 286 CA LYS A 22 -6.889 0.378 -2.126 1.00 0.00 C ATOM 287 C LYS A 22 -7.599 1.524 -1.412 1.00 0.00 C ATOM 288 O LYS A 22 -6.959 2.453 -0.921 1.00 0.00 O ATOM 289 CB LYS A 22 -6.627 0.757 -3.585 1.00 0.00 C ATOM 290 CG LYS A 22 -5.404 0.080 -4.179 1.00 0.00 C ATOM 291 CD LYS A 22 -5.319 0.300 -5.680 1.00 0.00 C ATOM 292 CE LYS A 22 -4.181 -0.499 -6.297 1.00 0.00 C ATOM 293 NZ LYS A 22 -2.851 0.088 -5.971 1.00 0.00 N ATOM 0 H LYS A 22 -7.743 -1.357 -2.936 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.937 0.197 -1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.501 0.497 -4.182 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.503 1.838 -3.654 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.504 0.468 -3.702 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.440 -0.989 -3.968 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.262 0.011 -6.145 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.174 1.361 -5.886 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.222 -1.527 -5.937 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.307 -0.535 -7.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.102 -0.485 -6.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.802 1.061 -6.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.720 0.099 -4.939 1.00 0.00 H new ATOM 307 N ASN A 23 -8.925 1.450 -1.358 1.00 0.00 N ATOM 308 CA ASN A 23 -9.721 2.482 -0.702 1.00 0.00 C ATOM 309 C ASN A 23 -9.035 2.974 0.568 1.00 0.00 C ATOM 310 O ASN A 23 -9.053 4.168 0.873 1.00 0.00 O ATOM 311 CB ASN A 23 -11.114 1.944 -0.367 1.00 0.00 C ATOM 312 CG ASN A 23 -12.066 3.039 0.074 1.00 0.00 C ATOM 313 OD1 ASN A 23 -12.570 3.806 -0.746 1.00 0.00 O ATOM 314 ND2 ASN A 23 -12.317 3.116 1.376 1.00 0.00 N ATOM 0 H ASN A 23 -9.471 0.688 -1.760 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.818 3.322 -1.389 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.525 1.439 -1.241 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.032 1.198 0.423 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.950 3.832 1.732 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.877 2.459 2.020 1.00 0.00 H new ATOM 321 N CYS A 24 -8.430 2.049 1.304 1.00 0.00 N ATOM 322 CA CYS A 24 -7.737 2.388 2.541 1.00 0.00 C ATOM 323 C CYS A 24 -6.261 2.013 2.459 1.00 0.00 C ATOM 324 O CYS A 24 -5.389 2.787 2.856 1.00 0.00 O ATOM 325 CB CYS A 24 -8.391 1.678 3.728 1.00 0.00 C ATOM 326 SG CYS A 24 -7.877 2.312 5.342 1.00 0.00 S ATOM 0 H CYS A 24 -8.405 1.058 1.065 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.811 3.466 2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.474 1.770 3.641 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.157 0.615 3.676 1.00 0.00 H new ATOM 0 HG CYS A 24 -8.485 1.650 6.282 1.00 0.00 H new ATOM 332 N LEU A 25 -5.988 0.820 1.943 1.00 0.00 N ATOM 333 CA LEU A 25 -4.616 0.340 1.809 1.00 0.00 C ATOM 334 C LEU A 25 -3.689 1.461 1.351 1.00 0.00 C ATOM 335 O LEU A 25 -2.593 1.632 1.884 1.00 0.00 O ATOM 336 CB LEU A 25 -4.557 -0.824 0.818 1.00 0.00 C ATOM 337 CG LEU A 25 -3.218 -1.035 0.110 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.159 -1.499 1.099 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.366 -2.038 -1.024 1.00 0.00 C ATOM 0 H LEU A 25 -6.698 0.167 1.610 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.281 -0.006 2.787 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.813 -1.741 1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.325 -0.670 0.061 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.899 -0.083 -0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.213 -1.644 0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.033 -0.746 1.877 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.472 -2.440 1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.403 -2.175 -1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.708 -2.992 -0.623 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.093 -1.666 -1.746 1.00 0.00 H new ATOM 351 N LYS A 26 -4.137 2.225 0.360 1.00 0.00 N ATOM 352 CA LYS A 26 -3.351 3.332 -0.168 1.00 0.00 C ATOM 353 C LYS A 26 -2.571 4.026 0.944 1.00 0.00 C ATOM 354 O LYS A 26 -1.409 4.390 0.767 1.00 0.00 O ATOM 355 CB LYS A 26 -4.261 4.341 -0.873 1.00 0.00 C ATOM 356 CG LYS A 26 -3.566 5.120 -1.976 1.00 0.00 C ATOM 357 CD LYS A 26 -2.905 6.378 -1.439 1.00 0.00 C ATOM 358 CE LYS A 26 -2.739 7.428 -2.527 1.00 0.00 C ATOM 359 NZ LYS A 26 -3.928 8.321 -2.622 1.00 0.00 N ATOM 0 H LYS A 26 -5.042 2.097 -0.093 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.640 2.928 -0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.116 3.813 -1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.652 5.042 -0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.816 4.488 -2.451 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.290 5.388 -2.745 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.505 6.787 -0.626 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.930 6.128 -1.021 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.851 8.026 -2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.577 6.935 -3.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.776 9.023 -3.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.771 7.754 -2.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.068 8.811 -1.715 1.00 0.00 H new ATOM 373 N ARG A 27 -3.218 4.204 2.092 1.00 0.00 N ATOM 374 CA ARG A 27 -2.585 4.854 3.233 1.00 0.00 C ATOM 375 C ARG A 27 -1.311 4.119 3.638 1.00 0.00 C ATOM 376 O ARG A 27 -0.259 4.734 3.822 1.00 0.00 O ATOM 377 CB ARG A 27 -3.553 4.909 4.417 1.00 0.00 C ATOM 378 CG ARG A 27 -4.713 5.870 4.210 1.00 0.00 C ATOM 379 CD ARG A 27 -4.254 7.318 4.265 1.00 0.00 C ATOM 380 NE ARG A 27 -4.245 7.838 5.630 1.00 0.00 N ATOM 381 CZ ARG A 27 -3.920 9.089 5.938 1.00 0.00 C ATOM 382 NH1 ARG A 27 -3.580 9.943 4.983 1.00 0.00 N ATOM 383 NH2 ARG A 27 -3.936 9.487 7.203 1.00 0.00 N ATOM 0 H ARG A 27 -4.180 3.907 2.256 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.321 5.870 2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.948 3.910 4.599 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.004 5.203 5.311 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.183 5.673 3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.470 5.698 4.975 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.253 7.397 3.840 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.912 7.930 3.648 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.502 7.206 6.388 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.567 9.640 4.009 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.331 10.903 5.222 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.198 8.833 7.940 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.686 10.447 7.439 1.00 0.00 H new ATOM 397 N HIS A 28 -1.412 2.801 3.777 1.00 0.00 N ATOM 398 CA HIS A 28 -0.267 1.983 4.161 1.00 0.00 C ATOM 399 C HIS A 28 0.972 2.372 3.360 1.00 0.00 C ATOM 400 O HIS A 28 2.071 2.472 3.907 1.00 0.00 O ATOM 401 CB HIS A 28 -0.579 0.501 3.950 1.00 0.00 C ATOM 402 CG HIS A 28 0.636 -0.337 3.695 1.00 0.00 C ATOM 403 ND1 HIS A 28 1.200 -1.154 4.651 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.393 -0.482 2.582 1.00 0.00 C ATOM 405 CE1 HIS A 28 2.254 -1.765 4.139 1.00 0.00 C ATOM 406 NE2 HIS A 28 2.392 -1.375 2.884 1.00 0.00 N ATOM 0 H HIS A 28 -2.274 2.277 3.630 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.065 2.158 5.218 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.096 0.118 4.830 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.264 0.399 3.108 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.857 -1.269 5.605 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.240 0.012 1.634 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.893 -2.464 4.658 1.00 0.00 H new ATOM 414 N VAL A 29 0.788 2.591 2.062 1.00 0.00 N ATOM 415 CA VAL A 29 1.891 2.970 1.187 1.00 0.00 C ATOM 416 C VAL A 29 2.402 4.367 1.521 1.00 0.00 C ATOM 417 O VAL A 29 3.565 4.688 1.273 1.00 0.00 O ATOM 418 CB VAL A 29 1.470 2.930 -0.294 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.679 3.123 -1.198 1.00 0.00 C ATOM 420 CG2 VAL A 29 0.762 1.622 -0.611 1.00 0.00 C ATOM 0 H VAL A 29 -0.114 2.512 1.593 1.00 0.00 H new ATOM 0 HA VAL A 29 2.689 2.246 1.351 1.00 0.00 H new ATOM 0 HB VAL A 29 0.774 3.748 -0.478 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.362 3.092 -2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.140 4.088 -0.988 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.401 2.328 -1.014 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.472 1.611 -1.662 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.434 0.787 -0.411 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.127 1.529 0.012 1.00 0.00 H new ATOM 430 N ILE A 30 1.527 5.192 2.085 1.00 0.00 N ATOM 431 CA ILE A 30 1.891 6.554 2.454 1.00 0.00 C ATOM 432 C ILE A 30 2.678 6.578 3.760 1.00 0.00 C ATOM 433 O ILE A 30 3.592 7.385 3.931 1.00 0.00 O ATOM 434 CB ILE A 30 0.646 7.449 2.602 1.00 0.00 C ATOM 435 CG1 ILE A 30 -0.040 7.633 1.247 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.031 8.797 3.194 1.00 0.00 C ATOM 437 CD1 ILE A 30 -1.400 8.289 1.342 1.00 0.00 C ATOM 0 H ILE A 30 0.561 4.941 2.296 1.00 0.00 H new ATOM 0 HA ILE A 30 2.515 6.943 1.649 1.00 0.00 H new ATOM 0 HB ILE A 30 -0.055 6.963 3.280 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.601 8.236 0.603 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.148 6.660 0.768 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.141 9.419 3.293 1.00 0.00 H new ATOM 0 HG22 ILE A 30 1.480 8.648 4.176 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.748 9.291 2.538 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.827 8.387 0.344 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -2.057 7.676 1.959 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.297 9.277 1.791 1.00 0.00 H new ATOM 449 N GLN A 31 2.318 5.687 4.678 1.00 0.00 N ATOM 450 CA GLN A 31 2.991 5.605 5.969 1.00 0.00 C ATOM 451 C GLN A 31 4.271 4.781 5.864 1.00 0.00 C ATOM 452 O GLN A 31 5.354 5.250 6.213 1.00 0.00 O ATOM 453 CB GLN A 31 2.061 4.991 7.016 1.00 0.00 C ATOM 454 CG GLN A 31 1.579 3.594 6.657 1.00 0.00 C ATOM 455 CD GLN A 31 0.421 3.136 7.522 1.00 0.00 C ATOM 456 OE1 GLN A 31 -0.165 3.925 8.264 1.00 0.00 O ATOM 457 NE2 GLN A 31 0.084 1.855 7.431 1.00 0.00 N ATOM 0 H GLN A 31 1.564 5.012 4.552 1.00 0.00 H new ATOM 0 HA GLN A 31 3.255 6.617 6.277 1.00 0.00 H new ATOM 0 HB2 GLN A 31 2.581 4.952 7.973 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.197 5.642 7.149 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.275 3.576 5.610 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.405 2.891 6.761 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.597 1.236 6.803 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.688 1.490 7.989 1.00 0.00 H new ATOM 466 N LYS A 32 4.139 3.551 5.380 1.00 0.00 N ATOM 467 CA LYS A 32 5.284 2.661 5.227 1.00 0.00 C ATOM 468 C LYS A 32 6.193 3.133 4.096 1.00 0.00 C ATOM 469 O LYS A 32 7.417 3.032 4.187 1.00 0.00 O ATOM 470 CB LYS A 32 4.812 1.232 4.953 1.00 0.00 C ATOM 471 CG LYS A 32 4.248 0.532 6.178 1.00 0.00 C ATOM 472 CD LYS A 32 5.354 0.012 7.081 1.00 0.00 C ATOM 473 CE LYS A 32 5.757 -1.406 6.708 1.00 0.00 C ATOM 474 NZ LYS A 32 6.845 -1.424 5.691 1.00 0.00 N ATOM 0 H LYS A 32 3.250 3.147 5.087 1.00 0.00 H new ATOM 0 HA LYS A 32 5.852 2.678 6.157 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.050 1.253 4.174 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.648 0.650 4.565 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.617 1.224 6.736 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.613 -0.297 5.865 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.221 0.668 7.011 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.020 0.036 8.118 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.086 -1.937 7.601 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.889 -1.940 6.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.385 -2.308 5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.431 -1.362 4.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.479 -0.614 5.847 1.00 0.00 H new ATOM 488 N HIS A 33 5.587 3.651 3.033 1.00 0.00 N ATOM 489 CA HIS A 33 6.342 4.141 1.885 1.00 0.00 C ATOM 490 C HIS A 33 5.990 5.594 1.583 1.00 0.00 C ATOM 491 O HIS A 33 5.152 6.193 2.258 1.00 0.00 O ATOM 492 CB HIS A 33 6.067 3.272 0.658 1.00 0.00 C ATOM 493 CG HIS A 33 5.958 1.811 0.970 1.00 0.00 C ATOM 494 ND1 HIS A 33 6.964 1.096 1.586 1.00 0.00 N ATOM 495 CD2 HIS A 33 4.954 0.931 0.750 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.584 -0.161 1.729 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.367 -0.287 1.231 1.00 0.00 N ATOM 0 H HIS A 33 4.575 3.742 2.942 1.00 0.00 H new ATOM 0 HA HIS A 33 7.403 4.086 2.129 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.142 3.605 0.188 1.00 0.00 H new ATOM 0 HB3 HIS A 33 6.865 3.421 -0.069 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.004 1.147 0.283 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.169 -0.951 2.177 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.822 -1.149 1.208 1.00 0.00 H new