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 19 SER OG : rot -82:sc= 0.469 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.505 K(o=0.97,f=-0.36) USER MOD Set 2.1: A 12 CYS SG : rot -158:sc= 2.15 USER MOD Set 2.2: A 15 CYS SG : rot 145:sc= 1.44 USER MOD Set 2.3: A 28 HIS : no HE2:sc= 0.766 K(o=4.8,f=-1.6) USER MOD Set 2.4: A 32 HIS : no HD1:sc= 0.438 K(o=4.8,f=-0.95) 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=-0.4) 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 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.352 4.084 1.926 1.00 0.00 N ATOM 105 CA TYR A 10 -3.892 4.038 1.871 1.00 0.00 C ATOM 106 C TYR A 10 -3.424 3.326 0.596 1.00 0.00 C ATOM 107 O TYR A 10 -3.350 2.096 0.557 1.00 0.00 O ATOM 108 CB TYR A 10 -3.332 3.388 3.143 1.00 0.00 C ATOM 109 CG TYR A 10 -3.736 4.091 4.421 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.051 5.246 4.841 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.827 3.611 5.167 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.458 5.919 6.008 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.235 4.277 6.336 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.547 5.434 6.765 1.00 0.00 C ATOM 115 OH TYR A 10 -4.932 6.088 7.894 1.00 0.00 O ATOM 0 HA TYR A 10 -3.502 5.055 1.829 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.668 2.352 3.188 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.244 3.367 3.080 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.213 5.616 4.268 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.354 2.727 4.840 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.936 6.809 6.326 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.074 3.904 6.906 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.697 5.625 8.296 1.00 0.00 H new ATOM 125 N LYS A 11 -3.124 4.099 -0.453 1.00 0.00 N ATOM 126 CA LYS A 11 -2.788 3.602 -1.801 1.00 0.00 C ATOM 127 C LYS A 11 -1.312 3.808 -2.157 1.00 0.00 C ATOM 128 O LYS A 11 -0.721 4.831 -1.803 1.00 0.00 O ATOM 129 CB LYS A 11 -3.715 4.228 -2.860 1.00 0.00 C ATOM 130 CG LYS A 11 -5.207 4.035 -2.535 1.00 0.00 C ATOM 131 CD LYS A 11 -6.106 4.401 -3.722 1.00 0.00 C ATOM 132 CE LYS A 11 -7.581 4.341 -3.304 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.491 4.738 -4.410 1.00 0.00 N ATOM 0 H LYS A 11 -3.106 5.117 -0.391 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.952 2.524 -1.793 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.500 5.294 -2.940 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.499 3.785 -3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.385 2.998 -2.252 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.473 4.650 -1.675 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.861 5.402 -4.079 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.926 3.715 -4.550 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.825 3.329 -2.980 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.742 4.997 -2.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.477 4.683 -4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.277 5.713 -4.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.357 4.096 -5.217 1.00 0.00 H new ATOM 147 N CYS A 12 -0.734 2.855 -2.888 1.00 0.00 N ATOM 148 CA CYS A 12 0.644 2.909 -3.375 1.00 0.00 C ATOM 149 C CYS A 12 0.820 4.003 -4.459 1.00 0.00 C ATOM 150 O CYS A 12 -0.036 4.134 -5.344 1.00 0.00 O ATOM 151 CB CYS A 12 1.038 1.508 -3.862 1.00 0.00 C ATOM 152 SG CYS A 12 2.753 1.487 -4.464 1.00 0.00 S ATOM 0 H CYS A 12 -1.223 2.004 -3.165 1.00 0.00 H new ATOM 0 HA CYS A 12 1.319 3.197 -2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.925 0.791 -3.049 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.365 1.193 -4.660 1.00 0.00 H new ATOM 0 HG CYS A 12 2.920 0.476 -5.264 1.00 0.00 H new ATOM 157 N PRO A 13 1.917 4.785 -4.430 1.00 0.00 N ATOM 158 CA PRO A 13 2.253 5.753 -5.473 1.00 0.00 C ATOM 159 C PRO A 13 2.791 5.095 -6.761 1.00 0.00 C ATOM 160 O PRO A 13 2.919 5.783 -7.777 1.00 0.00 O ATOM 161 CB PRO A 13 3.288 6.681 -4.825 1.00 0.00 C ATOM 162 CG PRO A 13 4.008 5.771 -3.830 1.00 0.00 C ATOM 163 CD PRO A 13 2.899 4.834 -3.359 1.00 0.00 C ATOM 0 HA PRO A 13 1.367 6.292 -5.809 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.976 7.093 -5.563 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.813 7.526 -4.326 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.825 5.225 -4.301 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.437 6.337 -3.003 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.294 3.840 -3.149 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.449 5.199 -2.436 1.00 0.00 H new ATOM 171 N GLN A 14 3.105 3.791 -6.741 1.00 0.00 N ATOM 172 CA GLN A 14 3.659 3.047 -7.887 1.00 0.00 C ATOM 173 C GLN A 14 2.748 1.913 -8.402 1.00 0.00 C ATOM 174 O GLN A 14 2.806 1.595 -9.595 1.00 0.00 O ATOM 175 CB GLN A 14 5.056 2.503 -7.534 1.00 0.00 C ATOM 176 CG GLN A 14 6.076 3.617 -7.230 1.00 0.00 C ATOM 177 CD GLN A 14 7.509 3.110 -7.038 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.864 1.970 -7.310 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.407 3.954 -6.573 1.00 0.00 N ATOM 0 H GLN A 14 2.979 3.211 -5.912 1.00 0.00 H new ATOM 0 HA GLN A 14 3.731 3.760 -8.709 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.976 1.845 -6.669 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.424 1.897 -8.362 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.063 4.341 -8.045 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.764 4.146 -6.329 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.136 4.909 -6.339 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.373 3.652 -6.447 1.00 0.00 H new ATOM 188 N CYS A 15 1.896 1.332 -7.545 1.00 0.00 N ATOM 189 CA CYS A 15 1.016 0.197 -7.874 1.00 0.00 C ATOM 190 C CYS A 15 -0.485 0.549 -7.788 1.00 0.00 C ATOM 191 O CYS A 15 -0.881 1.604 -7.290 1.00 0.00 O ATOM 192 CB CYS A 15 1.299 -0.998 -6.936 1.00 0.00 C ATOM 193 SG CYS A 15 3.068 -1.314 -6.637 1.00 0.00 S ATOM 0 H CYS A 15 1.796 1.645 -6.579 1.00 0.00 H new ATOM 0 HA CYS A 15 1.240 -0.066 -8.908 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.807 -0.819 -5.980 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.849 -1.894 -7.363 1.00 0.00 H new ATOM 0 HG CYS A 15 3.234 -1.730 -5.417 1.00 0.00 H new ATOM 198 N SER A 16 -1.328 -0.409 -8.185 1.00 0.00 N ATOM 199 CA SER A 16 -2.784 -0.399 -7.942 1.00 0.00 C ATOM 200 C SER A 16 -3.145 -0.846 -6.505 1.00 0.00 C ATOM 201 O SER A 16 -4.324 -0.965 -6.165 1.00 0.00 O ATOM 202 CB SER A 16 -3.504 -1.285 -8.970 1.00 0.00 C ATOM 203 OG SER A 16 -3.195 -0.875 -10.297 1.00 0.00 O ATOM 0 H SER A 16 -1.015 -1.234 -8.696 1.00 0.00 H new ATOM 0 HA SER A 16 -3.120 0.632 -8.054 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.211 -2.325 -8.829 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.581 -1.233 -8.810 1.00 0.00 H new ATOM 0 HG SER A 16 -3.662 -1.453 -10.935 1.00 0.00 H new ATOM 209 N TYR A 17 -2.138 -1.117 -5.662 1.00 0.00 N ATOM 210 CA TYR A 17 -2.273 -1.561 -4.271 1.00 0.00 C ATOM 211 C TYR A 17 -2.992 -0.523 -3.395 1.00 0.00 C ATOM 212 O TYR A 17 -2.671 0.668 -3.439 1.00 0.00 O ATOM 213 CB TYR A 17 -0.877 -1.867 -3.702 1.00 0.00 C ATOM 214 CG TYR A 17 -0.855 -2.243 -2.230 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.713 -1.245 -1.244 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.987 -3.593 -1.849 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.709 -1.593 0.119 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.971 -3.945 -0.485 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.832 -2.945 0.502 1.00 0.00 C ATOM 220 OH TYR A 17 -0.820 -3.278 1.820 1.00 0.00 O ATOM 0 H TYR A 17 -1.163 -1.028 -5.947 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.887 -2.461 -4.261 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.437 -2.682 -4.277 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.241 -0.994 -3.849 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.607 -0.211 -1.536 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.100 -4.358 -2.603 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.612 -0.825 0.872 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.065 -4.981 -0.194 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.916 -4.249 1.913 1.00 0.00 H new ATOM 230 N ALA A 18 -3.926 -0.994 -2.564 1.00 0.00 N ATOM 231 CA ALA A 18 -4.616 -0.204 -1.547 1.00 0.00 C ATOM 232 C ALA A 18 -4.845 -1.014 -0.255 1.00 0.00 C ATOM 233 O ALA A 18 -5.102 -2.220 -0.314 1.00 0.00 O ATOM 234 CB ALA A 18 -5.935 0.310 -2.139 1.00 0.00 C ATOM 0 H ALA A 18 -4.231 -1.967 -2.583 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.994 0.645 -1.264 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.463 0.902 -1.392 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.725 0.929 -3.011 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.555 -0.536 -2.435 1.00 0.00 H new ATOM 240 N SER A 19 -4.803 -0.351 0.904 1.00 0.00 N ATOM 241 CA SER A 19 -5.101 -0.940 2.220 1.00 0.00 C ATOM 242 C SER A 19 -5.906 0.001 3.130 1.00 0.00 C ATOM 243 O SER A 19 -6.003 1.206 2.887 1.00 0.00 O ATOM 244 CB SER A 19 -3.806 -1.384 2.911 1.00 0.00 C ATOM 245 OG SER A 19 -4.117 -2.332 3.922 1.00 0.00 O ATOM 0 H SER A 19 -4.555 0.637 0.958 1.00 0.00 H new ATOM 0 HA SER A 19 -5.731 -1.811 2.041 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.123 -1.822 2.183 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.299 -0.523 3.347 1.00 0.00 H new ATOM 0 HG SER A 19 -4.404 -1.863 4.733 1.00 0.00 H new ATOM 251 N ALA A 20 -6.489 -0.560 4.191 1.00 0.00 N ATOM 252 CA ALA A 20 -7.255 0.151 5.219 1.00 0.00 C ATOM 253 C ALA A 20 -6.392 0.662 6.396 1.00 0.00 C ATOM 254 O ALA A 20 -6.912 1.314 7.303 1.00 0.00 O ATOM 255 CB ALA A 20 -8.385 -0.777 5.686 1.00 0.00 C ATOM 0 H ALA A 20 -6.439 -1.564 4.366 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.668 1.061 4.783 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.974 -0.275 6.453 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.026 -1.024 4.840 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.958 -1.692 6.097 1.00 0.00 H new ATOM 261 N ILE A 21 -5.085 0.364 6.395 1.00 0.00 N ATOM 262 CA ILE A 21 -4.136 0.661 7.483 1.00 0.00 C ATOM 263 C ILE A 21 -2.852 1.289 6.909 1.00 0.00 C ATOM 264 O ILE A 21 -2.280 0.774 5.945 1.00 0.00 O ATOM 265 CB ILE A 21 -3.849 -0.639 8.284 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.139 -1.201 8.933 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.763 -0.421 9.351 1.00 0.00 C ATOM 268 CD1 ILE A 21 -4.957 -2.530 9.679 1.00 0.00 C ATOM 0 H ILE A 21 -4.641 -0.108 5.608 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.568 1.389 8.170 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.477 -1.375 7.571 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.531 -0.460 9.630 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.891 -1.337 8.156 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.590 -1.353 9.890 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.838 -0.104 8.869 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.090 0.348 10.051 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.912 -2.845 10.099 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.597 -3.290 8.986 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.232 -2.400 10.483 1.00 0.00 H new ATOM 280 N LYS A 22 -2.351 2.363 7.539 1.00 0.00 N ATOM 281 CA LYS A 22 -1.118 3.074 7.135 1.00 0.00 C ATOM 282 C LYS A 22 0.127 2.180 7.187 1.00 0.00 C ATOM 283 O LYS A 22 0.947 2.208 6.272 1.00 0.00 O ATOM 284 CB LYS A 22 -0.947 4.316 8.036 1.00 0.00 C ATOM 285 CG LYS A 22 0.269 5.202 7.725 1.00 0.00 C ATOM 286 CD LYS A 22 0.192 5.864 6.342 1.00 0.00 C ATOM 287 CE LYS A 22 1.428 6.713 6.035 1.00 0.00 C ATOM 288 NZ LYS A 22 1.518 7.934 6.882 1.00 0.00 N ATOM 0 H LYS A 22 -2.797 2.773 8.360 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.222 3.377 6.093 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.847 4.926 7.958 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.876 3.984 9.072 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.352 5.976 8.488 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.175 4.599 7.783 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.084 5.094 5.578 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.698 6.491 6.291 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.323 6.109 6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.410 7.006 4.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.374 8.469 6.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.679 8.528 6.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.564 7.659 7.884 1.00 0.00 H new ATOM 302 N ALA A 23 0.244 1.351 8.225 1.00 0.00 N ATOM 303 CA ALA A 23 1.352 0.412 8.411 1.00 0.00 C ATOM 304 C ALA A 23 1.450 -0.644 7.293 1.00 0.00 C ATOM 305 O ALA A 23 2.555 -1.005 6.886 1.00 0.00 O ATOM 306 CB ALA A 23 1.182 -0.262 9.774 1.00 0.00 C ATOM 0 H ALA A 23 -0.444 1.313 8.977 1.00 0.00 H new ATOM 0 HA ALA A 23 2.285 0.974 8.367 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.997 -0.967 9.935 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.196 0.495 10.558 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.231 -0.794 9.801 1.00 0.00 H new ATOM 312 N ASN A 24 0.317 -1.097 6.745 1.00 0.00 N ATOM 313 CA ASN A 24 0.294 -2.045 5.626 1.00 0.00 C ATOM 314 C ASN A 24 0.909 -1.419 4.362 1.00 0.00 C ATOM 315 O ASN A 24 1.759 -2.034 3.714 1.00 0.00 O ATOM 316 CB ASN A 24 -1.152 -2.506 5.379 1.00 0.00 C ATOM 317 CG ASN A 24 -1.738 -3.410 6.450 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.089 -3.850 7.390 1.00 0.00 O ATOM 319 ND2 ASN A 24 -3.006 -3.723 6.326 1.00 0.00 N ATOM 0 H ASN A 24 -0.610 -0.817 7.065 1.00 0.00 H new ATOM 0 HA ASN A 24 0.900 -2.915 5.879 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.786 -1.624 5.285 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.191 -3.030 4.424 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.450 -4.333 7.013 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.547 -3.357 5.543 1.00 0.00 H new ATOM 326 N LEU A 25 0.567 -0.157 4.066 1.00 0.00 N ATOM 327 CA LEU A 25 1.200 0.606 2.991 1.00 0.00 C ATOM 328 C LEU A 25 2.681 0.889 3.291 1.00 0.00 C ATOM 329 O LEU A 25 3.507 0.780 2.391 1.00 0.00 O ATOM 330 CB LEU A 25 0.401 1.895 2.733 1.00 0.00 C ATOM 331 CG LEU A 25 1.027 2.791 1.645 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.140 2.070 0.301 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.187 4.050 1.454 1.00 0.00 C ATOM 0 H LEU A 25 -0.156 0.359 4.567 1.00 0.00 H new ATOM 0 HA LEU A 25 1.187 0.008 2.080 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.615 1.632 2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.327 2.461 3.662 1.00 0.00 H new ATOM 0 HG LEU A 25 2.030 3.049 1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.586 2.739 -0.435 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.767 1.186 0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.148 1.771 -0.036 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.638 4.675 0.684 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.822 3.772 1.150 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.144 4.604 2.392 1.00 0.00 H new ATOM 345 N ASN A 26 3.050 1.189 4.539 1.00 0.00 N ATOM 346 CA ASN A 26 4.452 1.383 4.916 1.00 0.00 C ATOM 347 C ASN A 26 5.298 0.124 4.645 1.00 0.00 C ATOM 348 O ASN A 26 6.364 0.231 4.046 1.00 0.00 O ATOM 349 CB ASN A 26 4.525 1.850 6.377 1.00 0.00 C ATOM 350 CG ASN A 26 5.950 2.170 6.798 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.556 3.129 6.342 1.00 0.00 O ATOM 352 ND2 ASN A 26 6.537 1.378 7.667 1.00 0.00 N ATOM 0 H ASN A 26 2.392 1.303 5.310 1.00 0.00 H new ATOM 0 HA ASN A 26 4.887 2.162 4.290 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.901 2.734 6.507 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.120 1.075 7.027 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.496 1.564 7.960 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.033 0.577 8.049 1.00 0.00 H new ATOM 359 N VAL A 27 4.809 -1.076 4.980 1.00 0.00 N ATOM 360 CA VAL A 27 5.479 -2.350 4.639 1.00 0.00 C ATOM 361 C VAL A 27 5.514 -2.587 3.125 1.00 0.00 C ATOM 362 O VAL A 27 6.523 -3.062 2.604 1.00 0.00 O ATOM 363 CB VAL A 27 4.798 -3.530 5.360 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.347 -4.898 4.933 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.017 -3.421 6.872 1.00 0.00 C ATOM 0 H VAL A 27 3.937 -1.198 5.496 1.00 0.00 H new ATOM 0 HA VAL A 27 6.511 -2.280 4.982 1.00 0.00 H new ATOM 0 HB VAL A 27 3.744 -3.469 5.090 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.826 -5.685 5.477 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.193 -5.034 3.863 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.413 -4.948 5.155 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.532 -4.260 7.371 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.085 -3.440 7.087 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.590 -2.486 7.235 1.00 0.00 H new ATOM 375 N HIS A 28 4.465 -2.207 2.393 1.00 0.00 N ATOM 376 CA HIS A 28 4.459 -2.295 0.932 1.00 0.00 C ATOM 377 C HIS A 28 5.505 -1.355 0.289 1.00 0.00 C ATOM 378 O HIS A 28 6.202 -1.739 -0.649 1.00 0.00 O ATOM 379 CB HIS A 28 3.036 -2.021 0.424 1.00 0.00 C ATOM 380 CG HIS A 28 2.914 -2.111 -1.073 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.673 -3.246 -1.811 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.077 -1.081 -1.954 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.698 -2.916 -3.112 1.00 0.00 C ATOM 384 NE2 HIS A 28 2.969 -1.598 -3.263 1.00 0.00 N ATOM 0 H HIS A 28 3.604 -1.833 2.792 1.00 0.00 H new ATOM 0 HA HIS A 28 4.752 -3.301 0.633 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.350 -2.734 0.882 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.726 -1.028 0.748 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.504 -4.179 -1.434 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.258 -0.048 -1.694 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.526 -3.606 -3.925 1.00 0.00 H new ATOM 392 N LEU A 29 5.680 -0.143 0.826 1.00 0.00 N ATOM 393 CA LEU A 29 6.715 0.812 0.399 1.00 0.00 C ATOM 394 C LEU A 29 8.118 0.428 0.860 1.00 0.00 C ATOM 395 O LEU A 29 9.095 0.786 0.201 1.00 0.00 O ATOM 396 CB LEU A 29 6.436 2.197 0.968 1.00 0.00 C ATOM 397 CG LEU A 29 5.169 2.858 0.431 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.829 3.947 1.440 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.349 3.484 -0.953 1.00 0.00 C ATOM 0 H LEU A 29 5.097 0.211 1.584 1.00 0.00 H new ATOM 0 HA LEU A 29 6.678 0.802 -0.690 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.360 2.122 2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.287 2.843 0.752 1.00 0.00 H new ATOM 0 HG LEU A 29 4.385 2.110 0.313 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.926 4.469 1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.662 3.497 2.419 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.655 4.656 1.503 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.410 3.935 -1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.123 4.250 -0.908 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.642 2.713 -1.666 1.00 0.00 H new ATOM 411 N ARG A 30 8.249 -0.322 1.960 1.00 0.00 N ATOM 412 CA ARG A 30 9.547 -0.833 2.403 1.00 0.00 C ATOM 413 C ARG A 30 10.187 -1.769 1.360 1.00 0.00 C ATOM 414 O ARG A 30 11.407 -1.918 1.345 1.00 0.00 O ATOM 415 CB ARG A 30 9.429 -1.518 3.778 1.00 0.00 C ATOM 416 CG ARG A 30 9.427 -0.500 4.930 1.00 0.00 C ATOM 417 CD ARG A 30 9.066 -1.112 6.292 1.00 0.00 C ATOM 418 NE ARG A 30 9.880 -2.299 6.626 1.00 0.00 N ATOM 419 CZ ARG A 30 11.117 -2.322 7.091 1.00 0.00 C ATOM 420 NH1 ARG A 30 11.818 -1.255 7.335 1.00 0.00 N ATOM 421 NH2 ARG A 30 11.724 -3.442 7.337 1.00 0.00 N ATOM 0 H ARG A 30 7.468 -0.588 2.560 1.00 0.00 H new ATOM 0 HA ARG A 30 10.214 0.023 2.509 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.512 -2.106 3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.259 -2.213 3.909 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.412 -0.039 4.998 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.718 0.295 4.699 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.197 -0.359 7.069 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.012 -1.390 6.291 1.00 0.00 H new ATOM 0 HE ARG A 30 9.436 -3.206 6.481 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.417 -0.332 7.168 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.769 -1.341 7.694 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.246 -4.328 7.172 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.679 -3.437 7.696 1.00 0.00 H new ATOM 435 N LYS A 31 9.379 -2.334 0.449 1.00 0.00 N ATOM 436 CA LYS A 31 9.821 -3.078 -0.745 1.00 0.00 C ATOM 437 C LYS A 31 10.220 -2.156 -1.910 1.00 0.00 C ATOM 438 O LYS A 31 11.099 -2.522 -2.691 1.00 0.00 O ATOM 439 CB LYS A 31 8.722 -4.063 -1.190 1.00 0.00 C ATOM 440 CG LYS A 31 8.322 -5.065 -0.093 1.00 0.00 C ATOM 441 CD LYS A 31 7.191 -5.986 -0.577 1.00 0.00 C ATOM 442 CE LYS A 31 6.696 -6.931 0.529 1.00 0.00 C ATOM 443 NZ LYS A 31 7.700 -7.968 0.887 1.00 0.00 N ATOM 0 H LYS A 31 8.363 -2.284 0.525 1.00 0.00 H new ATOM 0 HA LYS A 31 10.717 -3.631 -0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.841 -3.499 -1.496 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.069 -4.612 -2.065 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.187 -5.664 0.191 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.001 -4.526 0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.358 -5.379 -0.933 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.542 -6.574 -1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.449 -6.348 1.416 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.777 -7.418 0.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.316 -8.578 1.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.918 -8.544 0.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.569 -7.508 1.226 1.00 0.00 H new ATOM 457 N HIS A 32 9.615 -0.966 -2.026 1.00 0.00 N ATOM 458 CA HIS A 32 9.937 0.013 -3.077 1.00 0.00 C ATOM 459 C HIS A 32 11.176 0.878 -2.779 1.00 0.00 C ATOM 460 O HIS A 32 11.969 1.140 -3.686 1.00 0.00 O ATOM 461 CB HIS A 32 8.722 0.924 -3.311 1.00 0.00 C ATOM 462 CG HIS A 32 7.563 0.241 -3.987 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.612 -0.431 -5.185 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.258 0.250 -3.580 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.373 -0.829 -5.499 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.492 -0.430 -4.550 1.00 0.00 N ATOM 0 H HIS A 32 8.883 -0.652 -1.389 1.00 0.00 H new ATOM 0 HA HIS A 32 10.179 -0.565 -3.969 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.388 1.319 -2.352 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.031 1.776 -3.917 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.879 0.699 -2.674 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.112 -1.390 -6.385 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.484 -0.588 -4.539 1.00 0.00 H new