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= 2.14 USER MOD Set 1.2: A 15 CYS SG : rot 145:sc= 1.54 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.583 K(o=4.7,f=-1.5) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.396 K(o=4.7,f=-0.77) USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 19 SER OG : rot 69:sc= 0.322 USER MOD Set 2.3: A 24 ASN : amide:sc= 0.334 K(o=0.66,f=-0.23) 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) USER MOD Single : A 16 SER OG : rot 180:sc=0.000922 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.591 K(o=0.59,f=-4.8!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.312 4.256 1.927 1.00 0.00 N ATOM 105 CA TYR A 10 -3.856 4.164 1.877 1.00 0.00 C ATOM 106 C TYR A 10 -3.419 3.402 0.619 1.00 0.00 C ATOM 107 O TYR A 10 -3.441 2.170 0.594 1.00 0.00 O ATOM 108 CB TYR A 10 -3.328 3.533 3.173 1.00 0.00 C ATOM 109 CG TYR A 10 -3.774 4.255 4.428 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.200 5.494 4.771 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.805 3.715 5.219 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.661 6.193 5.903 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.258 4.403 6.358 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.688 5.648 6.704 1.00 0.00 C ATOM 115 OH TYR A 10 -5.126 6.330 7.797 1.00 0.00 O ATOM 0 HA TYR A 10 -3.421 5.161 1.808 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.660 2.496 3.223 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.239 3.517 3.141 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.407 5.908 4.166 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.250 2.768 4.950 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.228 7.149 6.159 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.042 3.980 6.968 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.836 5.819 8.239 1.00 0.00 H new ATOM 125 N LYS A 11 -3.039 4.138 -0.433 1.00 0.00 N ATOM 126 CA LYS A 11 -2.699 3.602 -1.764 1.00 0.00 C ATOM 127 C LYS A 11 -1.220 3.781 -2.118 1.00 0.00 C ATOM 128 O LYS A 11 -0.609 4.790 -1.756 1.00 0.00 O ATOM 129 CB LYS A 11 -3.603 4.218 -2.846 1.00 0.00 C ATOM 130 CG LYS A 11 -5.095 4.002 -2.551 1.00 0.00 C ATOM 131 CD LYS A 11 -5.965 4.331 -3.768 1.00 0.00 C ATOM 132 CE LYS A 11 -7.445 4.125 -3.417 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.333 4.428 -4.570 1.00 0.00 N ATOM 0 H LYS A 11 -2.956 5.153 -0.384 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.879 2.528 -1.725 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.401 5.286 -2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.359 3.779 -3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.261 2.967 -2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.394 4.627 -1.710 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.795 5.361 -4.080 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.688 3.694 -4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.603 3.095 -3.098 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.711 4.764 -2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.324 4.277 -4.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.201 5.418 -4.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.096 3.801 -5.365 1.00 0.00 H new ATOM 147 N CYS A 12 -0.663 2.824 -2.861 1.00 0.00 N ATOM 148 CA CYS A 12 0.705 2.881 -3.372 1.00 0.00 C ATOM 149 C CYS A 12 0.849 3.972 -4.463 1.00 0.00 C ATOM 150 O CYS A 12 -0.023 4.090 -5.334 1.00 0.00 O ATOM 151 CB CYS A 12 1.099 1.484 -3.865 1.00 0.00 C ATOM 152 SG CYS A 12 2.809 1.485 -4.489 1.00 0.00 S ATOM 0 H CYS A 12 -1.159 1.974 -3.128 1.00 0.00 H new ATOM 0 HA CYS A 12 1.393 3.170 -2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.003 0.765 -3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.418 1.165 -4.654 1.00 0.00 H new ATOM 0 HG CYS A 12 2.981 0.472 -5.286 1.00 0.00 H new ATOM 157 N PRO A 13 1.937 4.768 -4.454 1.00 0.00 N ATOM 158 CA PRO A 13 2.238 5.747 -5.497 1.00 0.00 C ATOM 159 C PRO A 13 2.724 5.103 -6.811 1.00 0.00 C ATOM 160 O PRO A 13 2.828 5.808 -7.819 1.00 0.00 O ATOM 161 CB PRO A 13 3.300 6.664 -4.877 1.00 0.00 C ATOM 162 CG PRO A 13 4.044 5.747 -3.908 1.00 0.00 C ATOM 163 CD PRO A 13 2.941 4.820 -3.405 1.00 0.00 C ATOM 0 HA PRO A 13 1.343 6.294 -5.793 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.968 7.073 -5.635 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.847 7.510 -4.361 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.841 5.194 -4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.504 6.307 -3.094 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.335 3.826 -3.195 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.512 5.195 -2.476 1.00 0.00 H new ATOM 171 N GLN A 14 3.024 3.795 -6.825 1.00 0.00 N ATOM 172 CA GLN A 14 3.546 3.073 -7.998 1.00 0.00 C ATOM 173 C GLN A 14 2.683 1.877 -8.451 1.00 0.00 C ATOM 174 O GLN A 14 2.704 1.547 -9.642 1.00 0.00 O ATOM 175 CB GLN A 14 4.997 2.632 -7.731 1.00 0.00 C ATOM 176 CG GLN A 14 5.949 3.829 -7.572 1.00 0.00 C ATOM 177 CD GLN A 14 7.414 3.401 -7.586 1.00 0.00 C ATOM 178 OE1 GLN A 14 8.144 3.607 -8.549 1.00 0.00 O ATOM 179 NE2 GLN A 14 7.908 2.785 -6.534 1.00 0.00 N ATOM 0 H GLN A 14 2.909 3.197 -6.006 1.00 0.00 H new ATOM 0 HA GLN A 14 3.511 3.776 -8.830 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.029 2.022 -6.828 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.341 2.003 -8.553 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.772 4.542 -8.377 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.731 4.344 -6.636 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.315 2.605 -5.723 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.884 2.487 -6.529 1.00 0.00 H new ATOM 188 N CYS A 15 1.909 1.257 -7.551 1.00 0.00 N ATOM 189 CA CYS A 15 1.051 0.095 -7.847 1.00 0.00 C ATOM 190 C CYS A 15 -0.454 0.429 -7.780 1.00 0.00 C ATOM 191 O CYS A 15 -0.869 1.509 -7.353 1.00 0.00 O ATOM 192 CB CYS A 15 1.357 -1.067 -6.876 1.00 0.00 C ATOM 193 SG CYS A 15 3.134 -1.361 -6.602 1.00 0.00 S ATOM 0 H CYS A 15 1.858 1.553 -6.576 1.00 0.00 H new ATOM 0 HA CYS A 15 1.280 -0.201 -8.871 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.882 -0.859 -5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.905 -1.979 -7.265 1.00 0.00 H new ATOM 0 HG CYS A 15 3.329 -1.725 -5.369 1.00 0.00 H new ATOM 198 N SER A 16 -1.281 -0.560 -8.128 1.00 0.00 N ATOM 199 CA SER A 16 -2.734 -0.573 -7.888 1.00 0.00 C ATOM 200 C SER A 16 -3.092 -0.958 -6.435 1.00 0.00 C ATOM 201 O SER A 16 -4.271 -1.034 -6.080 1.00 0.00 O ATOM 202 CB SER A 16 -3.407 -1.523 -8.888 1.00 0.00 C ATOM 203 OG SER A 16 -2.846 -2.826 -8.795 1.00 0.00 O ATOM 0 H SER A 16 -0.952 -1.402 -8.600 1.00 0.00 H new ATOM 0 HA SER A 16 -3.107 0.440 -8.036 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.478 -1.567 -8.691 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.284 -1.140 -9.901 1.00 0.00 H new ATOM 0 HG SER A 16 -3.288 -3.419 -9.438 1.00 0.00 H new ATOM 209 N TYR A 17 -2.082 -1.201 -5.585 1.00 0.00 N ATOM 210 CA TYR A 17 -2.216 -1.598 -4.180 1.00 0.00 C ATOM 211 C TYR A 17 -2.955 -0.544 -3.340 1.00 0.00 C ATOM 212 O TYR A 17 -2.641 0.648 -3.403 1.00 0.00 O ATOM 213 CB TYR A 17 -0.819 -1.872 -3.598 1.00 0.00 C ATOM 214 CG TYR A 17 -0.801 -2.162 -2.107 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.722 -1.100 -1.181 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.893 -3.489 -1.646 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.759 -1.362 0.199 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.902 -3.757 -0.264 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.837 -2.691 0.660 1.00 0.00 C ATOM 220 OH TYR A 17 -0.853 -2.934 1.995 1.00 0.00 O ATOM 0 H TYR A 17 -1.107 -1.122 -5.874 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.820 -2.504 -4.141 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.380 -2.719 -4.125 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.182 -1.010 -3.795 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.633 -0.083 -1.534 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.957 -4.302 -2.354 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.728 -0.546 0.905 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.959 -4.776 0.089 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.910 -3.900 2.151 1.00 0.00 H new ATOM 230 N ALA A 18 -3.893 -1.006 -2.509 1.00 0.00 N ATOM 231 CA ALA A 18 -4.575 -0.212 -1.491 1.00 0.00 C ATOM 232 C ALA A 18 -4.816 -1.020 -0.202 1.00 0.00 C ATOM 233 O ALA A 18 -5.052 -2.230 -0.259 1.00 0.00 O ATOM 234 CB ALA A 18 -5.890 0.316 -2.076 1.00 0.00 C ATOM 0 H ALA A 18 -4.207 -1.976 -2.529 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.940 0.628 -1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.409 0.911 -1.325 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.678 0.936 -2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.519 -0.523 -2.373 1.00 0.00 H new ATOM 240 N SER A 19 -4.820 -0.349 0.954 1.00 0.00 N ATOM 241 CA SER A 19 -5.206 -0.925 2.252 1.00 0.00 C ATOM 242 C SER A 19 -6.002 0.056 3.125 1.00 0.00 C ATOM 243 O SER A 19 -5.967 1.272 2.927 1.00 0.00 O ATOM 244 CB SER A 19 -3.962 -1.430 2.999 1.00 0.00 C ATOM 245 OG SER A 19 -4.345 -2.231 4.109 1.00 0.00 O ATOM 0 H SER A 19 -4.549 0.632 1.018 1.00 0.00 H new ATOM 0 HA SER A 19 -5.869 -1.765 2.045 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.334 -2.010 2.323 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.366 -0.584 3.341 1.00 0.00 H new ATOM 0 HG SER A 19 -4.738 -3.069 3.787 1.00 0.00 H new ATOM 251 N ALA A 20 -6.713 -0.484 4.119 1.00 0.00 N ATOM 252 CA ALA A 20 -7.372 0.268 5.188 1.00 0.00 C ATOM 253 C ALA A 20 -6.418 0.641 6.348 1.00 0.00 C ATOM 254 O ALA A 20 -6.828 1.343 7.275 1.00 0.00 O ATOM 255 CB ALA A 20 -8.575 -0.555 5.668 1.00 0.00 C ATOM 0 H ALA A 20 -6.850 -1.491 4.203 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.707 1.227 4.794 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.087 -0.019 6.467 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.263 -0.712 4.837 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.230 -1.519 6.041 1.00 0.00 H new ATOM 261 N ILE A 21 -5.156 0.185 6.308 1.00 0.00 N ATOM 262 CA ILE A 21 -4.151 0.370 7.368 1.00 0.00 C ATOM 263 C ILE A 21 -2.889 1.040 6.795 1.00 0.00 C ATOM 264 O ILE A 21 -2.267 0.524 5.862 1.00 0.00 O ATOM 265 CB ILE A 21 -3.834 -0.988 8.048 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.115 -1.673 8.587 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.814 -0.797 9.188 1.00 0.00 C ATOM 268 CD1 ILE A 21 -4.883 -3.058 9.205 1.00 0.00 C ATOM 0 H ILE A 21 -4.795 -0.340 5.511 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.551 1.033 8.135 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.402 -1.640 7.289 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.570 -1.026 9.337 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.832 -1.768 7.771 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.604 -1.760 9.653 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.891 -0.380 8.785 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.225 -0.116 9.933 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.832 -3.463 9.556 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.459 -3.725 8.454 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.193 -2.971 10.044 1.00 0.00 H new ATOM 280 N LYS A 22 -2.463 2.161 7.395 1.00 0.00 N ATOM 281 CA LYS A 22 -1.284 2.946 6.968 1.00 0.00 C ATOM 282 C LYS A 22 0.030 2.168 7.102 1.00 0.00 C ATOM 283 O LYS A 22 0.888 2.237 6.225 1.00 0.00 O ATOM 284 CB LYS A 22 -1.250 4.255 7.777 1.00 0.00 C ATOM 285 CG LYS A 22 -0.271 5.286 7.192 1.00 0.00 C ATOM 286 CD LYS A 22 -0.356 6.613 7.963 1.00 0.00 C ATOM 287 CE LYS A 22 0.498 7.724 7.334 1.00 0.00 C ATOM 288 NZ LYS A 22 1.958 7.479 7.484 1.00 0.00 N ATOM 0 H LYS A 22 -2.934 2.559 8.207 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.381 3.167 5.905 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.251 4.686 7.806 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.967 4.034 8.806 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.746 4.897 7.239 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.499 5.456 6.140 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.395 6.939 8.003 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.033 6.451 8.991 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.255 7.808 6.275 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.244 8.678 7.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.488 8.258 7.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.199 7.425 8.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.209 6.583 7.020 1.00 0.00 H new ATOM 302 N ALA A 23 0.169 1.374 8.164 1.00 0.00 N ATOM 303 CA ALA A 23 1.330 0.512 8.395 1.00 0.00 C ATOM 304 C ALA A 23 1.469 -0.615 7.351 1.00 0.00 C ATOM 305 O ALA A 23 2.585 -1.016 7.019 1.00 0.00 O ATOM 306 CB ALA A 23 1.217 -0.063 9.807 1.00 0.00 C ATOM 0 H ALA A 23 -0.534 1.310 8.901 1.00 0.00 H new ATOM 0 HA ALA A 23 2.233 1.114 8.291 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.071 -0.710 10.006 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.203 0.751 10.531 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.296 -0.641 9.892 1.00 0.00 H new ATOM 312 N ASN A 24 0.359 -1.096 6.783 1.00 0.00 N ATOM 313 CA ASN A 24 0.384 -2.105 5.724 1.00 0.00 C ATOM 314 C ASN A 24 0.948 -1.509 4.417 1.00 0.00 C ATOM 315 O ASN A 24 1.809 -2.116 3.774 1.00 0.00 O ATOM 316 CB ASN A 24 -1.038 -2.672 5.576 1.00 0.00 C ATOM 317 CG ASN A 24 -1.103 -4.030 4.896 1.00 0.00 C ATOM 318 OD1 ASN A 24 -0.132 -4.762 4.760 1.00 0.00 O ATOM 319 ND2 ASN A 24 -2.285 -4.428 4.487 1.00 0.00 N ATOM 0 H ASN A 24 -0.580 -0.796 7.045 1.00 0.00 H new ATOM 0 HA ASN A 24 1.053 -2.927 5.979 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.489 -2.752 6.565 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.641 -1.965 5.007 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.393 -5.346 4.057 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.095 -3.819 4.600 1.00 0.00 H new ATOM 326 N LEU A 25 0.574 -0.261 4.096 1.00 0.00 N ATOM 327 CA LEU A 25 1.188 0.510 3.014 1.00 0.00 C ATOM 328 C LEU A 25 2.668 0.819 3.302 1.00 0.00 C ATOM 329 O LEU A 25 3.489 0.722 2.396 1.00 0.00 O ATOM 330 CB LEU A 25 0.375 1.797 2.764 1.00 0.00 C ATOM 331 CG LEU A 25 0.994 2.703 1.680 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.063 2.004 0.323 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.184 3.983 1.521 1.00 0.00 C ATOM 0 H LEU A 25 -0.167 0.241 4.585 1.00 0.00 H new ATOM 0 HA LEU A 25 1.170 -0.093 2.106 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.639 1.527 2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.297 2.357 3.696 1.00 0.00 H new ATOM 0 HG LEU A 25 2.006 2.936 2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.505 2.677 -0.411 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.675 1.106 0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.058 1.729 0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.638 4.608 0.752 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.837 3.734 1.231 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.170 4.525 2.467 1.00 0.00 H new ATOM 345 N ASN A 26 3.036 1.139 4.547 1.00 0.00 N ATOM 346 CA ASN A 26 4.434 1.358 4.944 1.00 0.00 C ATOM 347 C ASN A 26 5.298 0.117 4.633 1.00 0.00 C ATOM 348 O ASN A 26 6.316 0.235 3.956 1.00 0.00 O ATOM 349 CB ASN A 26 4.447 1.784 6.425 1.00 0.00 C ATOM 350 CG ASN A 26 5.794 2.234 6.973 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.853 1.706 6.665 1.00 0.00 O ATOM 352 ND2 ASN A 26 5.795 3.202 7.861 1.00 0.00 N ATOM 0 H ASN A 26 2.371 1.254 5.312 1.00 0.00 H new ATOM 0 HA ASN A 26 4.889 2.161 4.363 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.733 2.597 6.556 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.092 0.948 7.027 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.672 3.505 8.285 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.919 3.651 8.127 1.00 0.00 H new ATOM 359 N VAL A 27 4.849 -1.091 4.996 1.00 0.00 N ATOM 360 CA VAL A 27 5.531 -2.353 4.640 1.00 0.00 C ATOM 361 C VAL A 27 5.550 -2.597 3.127 1.00 0.00 C ATOM 362 O VAL A 27 6.566 -3.048 2.597 1.00 0.00 O ATOM 363 CB VAL A 27 4.887 -3.544 5.374 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.466 -4.901 4.950 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.114 -3.420 6.884 1.00 0.00 C ATOM 0 H VAL A 27 4.001 -1.227 5.546 1.00 0.00 H new ATOM 0 HA VAL A 27 6.568 -2.259 4.963 1.00 0.00 H new ATOM 0 HB VAL A 27 3.829 -3.511 5.113 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.969 -5.698 5.504 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.305 -5.047 3.882 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.535 -4.923 5.163 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.654 -4.268 7.392 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.184 -3.410 7.091 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.666 -2.494 7.245 1.00 0.00 H new ATOM 375 N HIS A 28 4.482 -2.252 2.403 1.00 0.00 N ATOM 376 CA HIS A 28 4.468 -2.350 0.942 1.00 0.00 C ATOM 377 C HIS A 28 5.502 -1.406 0.289 1.00 0.00 C ATOM 378 O HIS A 28 6.217 -1.796 -0.634 1.00 0.00 O ATOM 379 CB HIS A 28 3.043 -2.084 0.430 1.00 0.00 C ATOM 380 CG HIS A 28 2.942 -2.137 -1.073 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.708 -3.253 -1.840 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.145 -1.093 -1.931 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.777 -2.900 -3.132 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.070 -1.583 -3.252 1.00 0.00 N ATOM 0 H HIS A 28 3.613 -1.901 2.807 1.00 0.00 H new ATOM 0 HA HIS A 28 4.762 -3.360 0.655 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.364 -2.820 0.861 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.714 -1.104 0.777 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.515 -4.190 -1.487 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.331 -0.068 -1.647 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.621 -3.573 -3.962 1.00 0.00 H new ATOM 392 N LEU A 29 5.639 -0.176 0.796 1.00 0.00 N ATOM 393 CA LEU A 29 6.638 0.802 0.340 1.00 0.00 C ATOM 394 C LEU A 29 8.058 0.441 0.751 1.00 0.00 C ATOM 395 O LEU A 29 8.988 0.805 0.038 1.00 0.00 O ATOM 396 CB LEU A 29 6.358 2.175 0.936 1.00 0.00 C ATOM 397 CG LEU A 29 5.092 2.834 0.402 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.703 3.869 1.451 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.285 3.530 -0.946 1.00 0.00 C ATOM 0 H LEU A 29 5.048 0.176 1.549 1.00 0.00 H new ATOM 0 HA LEU A 29 6.560 0.803 -0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.277 2.081 2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.208 2.827 0.735 1.00 0.00 H new ATOM 0 HG LEU A 29 4.331 2.073 0.231 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.797 4.385 1.134 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.523 3.371 2.404 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.511 4.592 1.566 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.342 3.976 -1.263 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.041 4.310 -0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.610 2.801 -1.689 1.00 0.00 H new ATOM 411 N ARG A 30 8.248 -0.290 1.855 1.00 0.00 N ATOM 412 CA ARG A 30 9.581 -0.747 2.270 1.00 0.00 C ATOM 413 C ARG A 30 10.227 -1.675 1.226 1.00 0.00 C ATOM 414 O ARG A 30 11.451 -1.801 1.189 1.00 0.00 O ATOM 415 CB ARG A 30 9.515 -1.422 3.652 1.00 0.00 C ATOM 416 CG ARG A 30 9.443 -0.388 4.781 1.00 0.00 C ATOM 417 CD ARG A 30 9.100 -1.025 6.130 1.00 0.00 C ATOM 418 NE ARG A 30 9.127 -0.015 7.199 1.00 0.00 N ATOM 419 CZ ARG A 30 10.070 0.180 8.103 1.00 0.00 C ATOM 420 NH1 ARG A 30 11.162 -0.531 8.164 1.00 0.00 N ATOM 421 NH2 ARG A 30 9.928 1.127 8.987 1.00 0.00 N ATOM 0 H ARG A 30 7.495 -0.579 2.479 1.00 0.00 H new ATOM 0 HA ARG A 30 10.220 0.133 2.346 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.642 -2.074 3.698 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.392 -2.054 3.792 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.399 0.129 4.859 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.693 0.364 4.535 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.113 -1.485 6.081 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.811 -1.820 6.355 1.00 0.00 H new ATOM 0 HE ARG A 30 8.322 0.609 7.248 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.320 -1.281 7.492 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.858 -0.336 8.884 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.093 1.712 8.978 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.652 1.283 9.688 1.00 0.00 H new ATOM 435 N LYS A 31 9.417 -2.277 0.341 1.00 0.00 N ATOM 436 CA LYS A 31 9.863 -3.025 -0.848 1.00 0.00 C ATOM 437 C LYS A 31 10.261 -2.102 -2.010 1.00 0.00 C ATOM 438 O LYS A 31 11.123 -2.476 -2.806 1.00 0.00 O ATOM 439 CB LYS A 31 8.774 -4.020 -1.293 1.00 0.00 C ATOM 440 CG LYS A 31 8.374 -5.011 -0.188 1.00 0.00 C ATOM 441 CD LYS A 31 7.318 -6.004 -0.687 1.00 0.00 C ATOM 442 CE LYS A 31 6.941 -6.970 0.443 1.00 0.00 C ATOM 443 NZ LYS A 31 5.954 -7.987 -0.008 1.00 0.00 N ATOM 0 H LYS A 31 8.402 -2.257 0.435 1.00 0.00 H new ATOM 0 HA LYS A 31 10.759 -3.577 -0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.892 -3.465 -1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.131 -4.576 -2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.255 -5.554 0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.985 -4.464 0.671 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.433 -5.467 -1.030 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.704 -6.561 -1.541 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.838 -7.470 0.808 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.527 -6.407 1.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.724 -8.622 0.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.089 -7.511 -0.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.359 -8.541 -0.790 1.00 0.00 H new ATOM 457 N HIS A 32 9.676 -0.901 -2.106 1.00 0.00 N ATOM 458 CA HIS A 32 10.040 0.104 -3.111 1.00 0.00 C ATOM 459 C HIS A 32 11.255 0.970 -2.721 1.00 0.00 C ATOM 460 O HIS A 32 12.087 1.277 -3.578 1.00 0.00 O ATOM 461 CB HIS A 32 8.823 1.003 -3.378 1.00 0.00 C ATOM 462 CG HIS A 32 7.664 0.303 -4.041 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.724 -0.480 -5.170 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.347 0.381 -3.676 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.482 -0.875 -5.481 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.587 -0.367 -4.598 1.00 0.00 N ATOM 0 H HIS A 32 8.929 -0.597 -1.481 1.00 0.00 H new ATOM 0 HA HIS A 32 10.336 -0.438 -4.009 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.484 1.425 -2.432 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.134 1.838 -4.006 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.957 0.923 -2.827 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.229 -1.509 -6.318 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.576 -0.499 -4.600 1.00 0.00 H new