USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 15 CYS SG : rot 170:sc= -0.399 USER MOD Set 1.2: A 18 CYS SG : rot -29:sc= -2.03 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.01 K(o=-3.5,f=-5.3) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.0976 K(o=-3.5,f=-4.3) USER MOD Set 2.1: A 11 ASN : amide:sc= -0.559 X(o=-0.93,f=-0.85) USER MOD Set 2.2: A 21 SER OG : rot -150:sc= -0.369 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -148:sc= 0.318 (180deg=-0.942) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00597 X(o=-0.006,f=-0.0077) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.824 20.256 -0.570 1.00 0.00 N ATOM 100 CA ASN A 11 -0.409 20.079 -0.264 1.00 0.00 C ATOM 101 C ASN A 11 0.426 20.066 -1.541 1.00 0.00 C ATOM 102 O ASN A 11 0.015 19.541 -2.576 1.00 0.00 O ATOM 103 CB ASN A 11 -0.192 18.780 0.513 1.00 0.00 C ATOM 104 CG ASN A 11 -1.272 18.540 1.550 1.00 0.00 C ATOM 105 OD1 ASN A 11 -2.417 18.240 1.212 1.00 0.00 O ATOM 106 ND2 ASN A 11 -0.911 18.671 2.822 1.00 0.00 N ATOM 0 HA ASN A 11 -0.088 20.920 0.351 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.169 17.942 -0.184 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.780 18.812 1.005 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.595 18.521 3.564 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.050 18.921 3.056 1.00 0.00 H new ATOM 113 N PRO A 12 1.628 20.658 -1.469 1.00 0.00 N ATOM 114 CA PRO A 12 2.546 20.727 -2.609 1.00 0.00 C ATOM 115 C PRO A 12 3.130 19.364 -2.966 1.00 0.00 C ATOM 116 O PRO A 12 3.517 19.125 -4.110 1.00 0.00 O ATOM 117 CB PRO A 12 3.649 21.669 -2.119 1.00 0.00 C ATOM 118 CG PRO A 12 3.620 21.547 -0.635 1.00 0.00 C ATOM 119 CD PRO A 12 2.182 21.305 -0.267 1.00 0.00 C ATOM 0 HA PRO A 12 2.046 21.068 -3.515 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.621 21.383 -2.521 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.463 22.695 -2.436 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.252 20.725 -0.299 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.997 22.454 -0.162 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.094 20.665 0.611 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.664 22.236 -0.036 1.00 0.00 H new ATOM 127 N TYR A 13 3.189 18.475 -1.981 1.00 0.00 N ATOM 128 CA TYR A 13 3.727 17.136 -2.192 1.00 0.00 C ATOM 129 C TYR A 13 2.867 16.087 -1.495 1.00 0.00 C ATOM 130 O TYR A 13 2.678 16.130 -0.279 1.00 0.00 O ATOM 131 CB TYR A 13 5.166 17.055 -1.679 1.00 0.00 C ATOM 132 CG TYR A 13 5.978 18.301 -1.953 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.637 18.472 -3.164 1.00 0.00 C ATOM 134 CD2 TYR A 13 6.084 19.308 -1.002 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.380 19.609 -3.419 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.824 20.449 -1.248 1.00 0.00 C ATOM 137 CZ TYR A 13 7.470 20.594 -2.458 1.00 0.00 C ATOM 138 OH TYR A 13 8.208 21.728 -2.708 1.00 0.00 O ATOM 0 H TYR A 13 2.871 18.657 -1.029 1.00 0.00 H new ATOM 0 HA TYR A 13 3.718 16.933 -3.263 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.150 16.871 -0.605 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.660 16.201 -2.141 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.567 17.703 -3.919 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.579 19.197 -0.054 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.887 19.725 -4.365 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.896 21.222 -0.497 1.00 0.00 H new ATOM 0 HH TYR A 13 8.168 22.322 -1.930 1.00 0.00 H new ATOM 148 N LYS A 14 2.349 15.143 -2.273 1.00 0.00 N ATOM 149 CA LYS A 14 1.510 14.080 -1.733 1.00 0.00 C ATOM 150 C LYS A 14 2.102 12.709 -2.043 1.00 0.00 C ATOM 151 O LYS A 14 2.267 12.341 -3.206 1.00 0.00 O ATOM 152 CB LYS A 14 0.095 14.178 -2.308 1.00 0.00 C ATOM 153 CG LYS A 14 -0.929 13.351 -1.548 1.00 0.00 C ATOM 154 CD LYS A 14 -0.743 11.864 -1.800 1.00 0.00 C ATOM 155 CE LYS A 14 -1.880 11.051 -1.201 1.00 0.00 C ATOM 156 NZ LYS A 14 -2.093 9.772 -1.933 1.00 0.00 N ATOM 0 H LYS A 14 2.496 15.092 -3.281 1.00 0.00 H new ATOM 0 HA LYS A 14 1.465 14.201 -0.651 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.218 15.222 -2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.111 13.854 -3.349 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.842 13.554 -0.481 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.934 13.649 -1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.688 11.680 -2.873 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.205 11.537 -1.372 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.662 10.838 -0.154 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.798 11.639 -1.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.101 9.519 -1.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.793 9.884 -2.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.534 9.018 -1.485 1.00 0.00 H new ATOM 170 N CYS A 15 2.419 11.956 -0.995 1.00 0.00 N ATOM 171 CA CYS A 15 2.992 10.625 -1.154 1.00 0.00 C ATOM 172 C CYS A 15 2.131 9.769 -2.078 1.00 0.00 C ATOM 173 O CYS A 15 0.953 9.536 -1.807 1.00 0.00 O ATOM 174 CB CYS A 15 3.133 9.942 0.208 1.00 0.00 C ATOM 175 SG CYS A 15 3.878 8.281 0.132 1.00 0.00 S ATOM 0 H CYS A 15 2.289 12.245 -0.026 1.00 0.00 H new ATOM 0 HA CYS A 15 3.979 10.733 -1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.741 10.572 0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.148 9.866 0.668 1.00 0.00 H new ATOM 0 HG CYS A 15 4.149 7.872 1.336 1.00 0.00 H new ATOM 180 N SER A 16 2.728 9.304 -3.171 1.00 0.00 N ATOM 181 CA SER A 16 2.016 8.477 -4.138 1.00 0.00 C ATOM 182 C SER A 16 1.745 7.087 -3.569 1.00 0.00 C ATOM 183 O SER A 16 0.750 6.449 -3.910 1.00 0.00 O ATOM 184 CB SER A 16 2.820 8.362 -5.434 1.00 0.00 C ATOM 185 OG SER A 16 2.528 9.435 -6.312 1.00 0.00 O ATOM 0 H SER A 16 3.703 9.486 -3.409 1.00 0.00 H new ATOM 0 HA SER A 16 1.061 8.955 -4.354 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.886 8.355 -5.205 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.593 7.415 -5.924 1.00 0.00 H new ATOM 0 HG SER A 16 3.056 9.339 -7.132 1.00 0.00 H new ATOM 191 N GLN A 17 2.639 6.626 -2.700 1.00 0.00 N ATOM 192 CA GLN A 17 2.498 5.312 -2.085 1.00 0.00 C ATOM 193 C GLN A 17 1.197 5.218 -1.294 1.00 0.00 C ATOM 194 O GLN A 17 0.331 4.398 -1.599 1.00 0.00 O ATOM 195 CB GLN A 17 3.688 5.025 -1.167 1.00 0.00 C ATOM 196 CG GLN A 17 5.037 5.271 -1.825 1.00 0.00 C ATOM 197 CD GLN A 17 5.285 4.354 -3.006 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.907 4.663 -4.137 1.00 0.00 O ATOM 199 NE2 GLN A 17 5.925 3.219 -2.751 1.00 0.00 N ATOM 0 H GLN A 17 3.468 7.143 -2.406 1.00 0.00 H new ATOM 0 HA GLN A 17 2.473 4.567 -2.880 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.608 5.649 -0.277 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.639 3.988 -0.835 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.092 6.308 -2.157 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.828 5.130 -1.088 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.220 3.003 -1.799 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.121 2.563 -3.507 1.00 0.00 H new ATOM 208 N CYS A 18 1.067 6.063 -0.277 1.00 0.00 N ATOM 209 CA CYS A 18 -0.128 6.075 0.559 1.00 0.00 C ATOM 210 C CYS A 18 -0.831 7.427 0.483 1.00 0.00 C ATOM 211 O CYS A 18 -0.428 8.305 -0.280 1.00 0.00 O ATOM 212 CB CYS A 18 0.237 5.759 2.011 1.00 0.00 C ATOM 213 SG CYS A 18 1.498 6.866 2.719 1.00 0.00 S ATOM 0 H CYS A 18 1.774 6.748 -0.012 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.809 5.309 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.664 5.815 2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.597 4.732 2.068 1.00 0.00 H new ATOM 0 HG CYS A 18 2.284 7.288 1.774 1.00 0.00 H new ATOM 218 N GLU A 19 -1.883 7.587 1.279 1.00 0.00 N ATOM 219 CA GLU A 19 -2.642 8.832 1.301 1.00 0.00 C ATOM 220 C GLU A 19 -1.963 9.868 2.192 1.00 0.00 C ATOM 221 O GLU A 19 -2.626 10.623 2.903 1.00 0.00 O ATOM 222 CB GLU A 19 -4.069 8.577 1.793 1.00 0.00 C ATOM 223 CG GLU A 19 -4.152 8.254 3.275 1.00 0.00 C ATOM 224 CD GLU A 19 -5.505 7.698 3.676 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.448 8.497 3.849 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.620 6.462 3.815 1.00 0.00 O ATOM 0 H GLU A 19 -2.229 6.870 1.917 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.680 9.222 0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.678 9.457 1.587 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.498 7.752 1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.377 7.532 3.530 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.949 9.156 3.852 1.00 0.00 H new ATOM 233 N LYS A 20 -0.635 9.897 2.148 1.00 0.00 N ATOM 234 CA LYS A 20 0.137 10.840 2.949 1.00 0.00 C ATOM 235 C LYS A 20 0.452 12.101 2.152 1.00 0.00 C ATOM 236 O LYS A 20 0.250 12.147 0.939 1.00 0.00 O ATOM 237 CB LYS A 20 1.436 10.189 3.429 1.00 0.00 C ATOM 238 CG LYS A 20 1.278 9.388 4.710 1.00 0.00 C ATOM 239 CD LYS A 20 1.525 10.246 5.939 1.00 0.00 C ATOM 240 CE LYS A 20 0.399 11.247 6.155 1.00 0.00 C ATOM 241 NZ LYS A 20 0.372 11.757 7.554 1.00 0.00 N ATOM 0 H LYS A 20 -0.071 9.278 1.566 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.464 11.120 3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.815 9.534 2.645 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.185 10.965 3.586 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.274 8.967 4.755 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.975 8.550 4.704 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.619 9.607 6.817 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.470 10.778 5.829 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.519 12.083 5.466 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.556 10.776 5.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.408 12.436 7.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.232 10.963 8.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.273 12.229 7.769 1.00 0.00 H new ATOM 255 N SER A 21 0.950 13.122 2.841 1.00 0.00 N ATOM 256 CA SER A 21 1.292 14.385 2.197 1.00 0.00 C ATOM 257 C SER A 21 2.180 15.234 3.102 1.00 0.00 C ATOM 258 O SER A 21 2.226 15.029 4.315 1.00 0.00 O ATOM 259 CB SER A 21 0.022 15.159 1.839 1.00 0.00 C ATOM 260 OG SER A 21 -0.421 15.947 2.931 1.00 0.00 O ATOM 0 H SER A 21 1.126 13.100 3.845 1.00 0.00 H new ATOM 0 HA SER A 21 1.843 14.161 1.283 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.214 15.800 0.978 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.763 14.461 1.548 1.00 0.00 H new ATOM 0 HG SER A 21 -1.396 16.039 2.893 1.00 0.00 H new ATOM 266 N PHE A 22 2.885 16.188 2.503 1.00 0.00 N ATOM 267 CA PHE A 22 3.773 17.068 3.253 1.00 0.00 C ATOM 268 C PHE A 22 3.942 18.406 2.540 1.00 0.00 C ATOM 269 O PHE A 22 3.947 18.471 1.311 1.00 0.00 O ATOM 270 CB PHE A 22 5.139 16.405 3.446 1.00 0.00 C ATOM 271 CG PHE A 22 5.052 14.979 3.909 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.683 13.972 3.031 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.341 14.644 5.223 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.602 12.659 3.455 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.262 13.333 5.652 1.00 0.00 C ATOM 276 CZ PHE A 22 4.893 12.339 4.767 1.00 0.00 C ATOM 0 H PHE A 22 2.858 16.371 1.500 1.00 0.00 H new ATOM 0 HA PHE A 22 3.323 17.250 4.229 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.688 16.440 2.505 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.714 16.980 4.172 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.456 14.216 2.004 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.631 15.417 5.919 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.311 11.884 2.761 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.489 13.086 6.679 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.832 11.313 5.100 1.00 0.00 H new ATOM 286 N SER A 23 4.079 19.473 3.322 1.00 0.00 N ATOM 287 CA SER A 23 4.243 20.811 2.766 1.00 0.00 C ATOM 288 C SER A 23 5.633 20.982 2.161 1.00 0.00 C ATOM 289 O SER A 23 5.859 21.866 1.337 1.00 0.00 O ATOM 290 CB SER A 23 4.013 21.867 3.849 1.00 0.00 C ATOM 291 OG SER A 23 4.789 23.027 3.603 1.00 0.00 O ATOM 0 H SER A 23 4.080 19.437 4.341 1.00 0.00 H new ATOM 0 HA SER A 23 3.504 20.943 1.976 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.957 22.133 3.883 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.270 21.454 4.824 1.00 0.00 H new ATOM 0 HG SER A 23 4.623 23.687 4.308 1.00 0.00 H new ATOM 297 N GLY A 24 6.562 20.126 2.578 1.00 0.00 N ATOM 298 CA GLY A 24 7.919 20.198 2.067 1.00 0.00 C ATOM 299 C GLY A 24 8.280 19.001 1.210 1.00 0.00 C ATOM 300 O GLY A 24 7.976 17.861 1.563 1.00 0.00 O ATOM 0 H GLY A 24 6.399 19.385 3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.035 21.109 1.480 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.616 20.266 2.903 1.00 0.00 H new ATOM 304 N LYS A 25 8.929 19.258 0.080 1.00 0.00 N ATOM 305 CA LYS A 25 9.332 18.194 -0.831 1.00 0.00 C ATOM 306 C LYS A 25 10.086 17.097 -0.087 1.00 0.00 C ATOM 307 O LYS A 25 9.545 16.020 0.168 1.00 0.00 O ATOM 308 CB LYS A 25 10.207 18.759 -1.953 1.00 0.00 C ATOM 309 CG LYS A 25 10.812 17.691 -2.848 1.00 0.00 C ATOM 310 CD LYS A 25 9.751 17.003 -3.690 1.00 0.00 C ATOM 311 CE LYS A 25 10.304 16.574 -5.041 1.00 0.00 C ATOM 312 NZ LYS A 25 9.593 15.380 -5.578 1.00 0.00 N ATOM 0 H LYS A 25 9.188 20.196 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 25 8.431 17.761 -1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.609 19.436 -2.563 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.010 19.351 -1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.559 18.142 -3.500 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.328 16.951 -2.236 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.371 16.131 -3.158 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.908 17.678 -3.838 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.215 17.398 -5.748 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.367 16.351 -4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.999 15.119 -6.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.699 14.585 -4.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.583 15.601 -5.695 1.00 0.00 H new ATOM 326 N LEU A 26 11.337 17.377 0.261 1.00 0.00 N ATOM 327 CA LEU A 26 12.166 16.415 0.979 1.00 0.00 C ATOM 328 C LEU A 26 11.315 15.538 1.892 1.00 0.00 C ATOM 329 O LEU A 26 11.223 14.326 1.696 1.00 0.00 O ATOM 330 CB LEU A 26 13.232 17.142 1.799 1.00 0.00 C ATOM 331 CG LEU A 26 14.370 16.275 2.340 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.823 15.170 3.229 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.183 15.688 1.195 1.00 0.00 C ATOM 0 H LEU A 26 11.800 18.263 0.058 1.00 0.00 H new ATOM 0 HA LEU A 26 12.656 15.775 0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.664 17.929 1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.743 17.631 2.641 1.00 0.00 H new ATOM 0 HG LEU A 26 15.027 16.904 2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.647 14.564 3.605 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.285 15.611 4.068 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.144 14.542 2.653 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.988 15.074 1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.537 15.073 0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.606 16.496 0.598 1.00 0.00 H new ATOM 345 N ARG A 27 10.694 16.159 2.889 1.00 0.00 N ATOM 346 CA ARG A 27 9.849 15.436 3.832 1.00 0.00 C ATOM 347 C ARG A 27 9.190 14.235 3.160 1.00 0.00 C ATOM 348 O ARG A 27 9.185 13.130 3.705 1.00 0.00 O ATOM 349 CB ARG A 27 8.778 16.364 4.407 1.00 0.00 C ATOM 350 CG ARG A 27 8.102 15.816 5.653 1.00 0.00 C ATOM 351 CD ARG A 27 9.088 15.670 6.802 1.00 0.00 C ATOM 352 NE ARG A 27 8.419 15.334 8.057 1.00 0.00 N ATOM 353 CZ ARG A 27 9.053 14.855 9.121 1.00 0.00 C ATOM 354 NH1 ARG A 27 10.363 14.657 9.084 1.00 0.00 N ATOM 355 NH2 ARG A 27 8.375 14.573 10.227 1.00 0.00 N ATOM 0 H ARG A 27 10.760 17.162 3.065 1.00 0.00 H new ATOM 0 HA ARG A 27 10.480 15.076 4.644 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.232 17.326 4.644 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.021 16.548 3.644 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.291 16.480 5.950 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.655 14.847 5.430 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.815 14.895 6.560 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.643 16.600 6.924 1.00 0.00 H new ATOM 0 HE ARG A 27 7.411 15.475 8.119 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.888 14.873 8.236 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.846 14.289 9.903 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.367 14.724 10.260 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.862 14.205 11.044 1.00 0.00 H new ATOM 369 N LEU A 28 8.633 14.458 1.975 1.00 0.00 N ATOM 370 CA LEU A 28 7.969 13.395 1.228 1.00 0.00 C ATOM 371 C LEU A 28 8.959 12.299 0.847 1.00 0.00 C ATOM 372 O LEU A 28 8.810 11.145 1.253 1.00 0.00 O ATOM 373 CB LEU A 28 7.310 13.963 -0.029 1.00 0.00 C ATOM 374 CG LEU A 28 7.011 12.959 -1.143 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.683 12.263 -0.892 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.006 13.651 -2.498 1.00 0.00 C ATOM 0 H LEU A 28 8.628 15.366 1.510 1.00 0.00 H new ATOM 0 HA LEU A 28 7.201 12.960 1.867 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.375 14.443 0.261 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.956 14.742 -0.433 1.00 0.00 H new ATOM 0 HG LEU A 28 7.798 12.204 -1.146 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.487 11.552 -1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.724 11.733 0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.884 13.004 -0.860 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.792 12.921 -3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.241 14.427 -2.507 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.982 14.101 -2.680 1.00 0.00 H new ATOM 388 N LEU A 29 9.969 12.666 0.067 1.00 0.00 N ATOM 389 CA LEU A 29 10.985 11.714 -0.368 1.00 0.00 C ATOM 390 C LEU A 29 11.430 10.825 0.789 1.00 0.00 C ATOM 391 O LEU A 29 11.333 9.600 0.717 1.00 0.00 O ATOM 392 CB LEU A 29 12.191 12.455 -0.949 1.00 0.00 C ATOM 393 CG LEU A 29 11.983 13.108 -2.316 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.003 12.298 -3.151 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.493 14.539 -2.155 1.00 0.00 C ATOM 0 H LEU A 29 10.107 13.616 -0.277 1.00 0.00 H new ATOM 0 HA LEU A 29 10.547 11.082 -1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.493 13.228 -0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.021 11.753 -1.027 1.00 0.00 H new ATOM 0 HG LEU A 29 12.941 13.130 -2.836 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.867 12.778 -4.120 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.394 11.291 -3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.044 12.244 -2.636 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.351 14.988 -3.138 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.546 14.541 -1.615 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.231 15.115 -1.597 1.00 0.00 H new ATOM 407 N VAL A 30 11.916 11.451 1.856 1.00 0.00 N ATOM 408 CA VAL A 30 12.372 10.717 3.031 1.00 0.00 C ATOM 409 C VAL A 30 11.285 9.782 3.551 1.00 0.00 C ATOM 410 O VAL A 30 11.567 8.660 3.973 1.00 0.00 O ATOM 411 CB VAL A 30 12.794 11.674 4.161 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.703 12.700 4.429 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.124 10.893 5.425 1.00 0.00 C ATOM 0 H VAL A 30 12.004 12.464 1.931 1.00 0.00 H new ATOM 0 HA VAL A 30 13.236 10.129 2.721 1.00 0.00 H new ATOM 0 HB VAL A 30 13.691 12.207 3.845 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.020 13.367 5.231 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.520 13.281 3.525 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.787 12.188 4.724 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.420 11.585 6.213 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.246 10.332 5.746 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.942 10.202 5.222 1.00 0.00 H new ATOM 423 N HIS A 31 10.042 10.251 3.517 1.00 0.00 N ATOM 424 CA HIS A 31 8.912 9.456 3.983 1.00 0.00 C ATOM 425 C HIS A 31 8.603 8.326 3.007 1.00 0.00 C ATOM 426 O HIS A 31 8.116 7.267 3.403 1.00 0.00 O ATOM 427 CB HIS A 31 7.678 10.341 4.164 1.00 0.00 C ATOM 428 CG HIS A 31 6.390 9.577 4.183 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.864 9.018 5.328 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.521 9.282 3.188 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.728 8.411 5.037 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.497 8.557 3.745 1.00 0.00 N ATOM 0 H HIS A 31 9.792 11.178 3.172 1.00 0.00 H new ATOM 0 HA HIS A 31 9.180 9.018 4.945 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.774 10.898 5.096 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.645 11.073 3.357 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.616 9.564 2.150 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.095 7.885 5.737 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.689 8.190 3.242 1.00 0.00 H new ATOM 440 N GLN A 32 8.888 8.558 1.730 1.00 0.00 N ATOM 441 CA GLN A 32 8.639 7.559 0.697 1.00 0.00 C ATOM 442 C GLN A 32 9.642 6.414 0.795 1.00 0.00 C ATOM 443 O GLN A 32 9.407 5.324 0.272 1.00 0.00 O ATOM 444 CB GLN A 32 8.711 8.200 -0.690 1.00 0.00 C ATOM 445 CG GLN A 32 7.669 9.283 -0.915 1.00 0.00 C ATOM 446 CD GLN A 32 7.241 9.389 -2.366 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.051 9.361 -2.678 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.213 9.512 -3.262 1.00 0.00 N ATOM 0 H GLN A 32 9.292 9.429 1.386 1.00 0.00 H new ATOM 0 HA GLN A 32 7.638 7.155 0.850 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.704 8.627 -0.832 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.586 7.425 -1.446 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.796 9.076 -0.297 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.071 10.242 -0.588 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.187 9.531 -2.959 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.986 9.588 -4.254 1.00 0.00 H new ATOM 457 N ARG A 33 10.760 6.669 1.466 1.00 0.00 N ATOM 458 CA ARG A 33 11.799 5.659 1.631 1.00 0.00 C ATOM 459 C ARG A 33 11.358 4.580 2.615 1.00 0.00 C ATOM 460 O ARG A 33 11.670 3.402 2.440 1.00 0.00 O ATOM 461 CB ARG A 33 13.097 6.308 2.116 1.00 0.00 C ATOM 462 CG ARG A 33 13.218 6.369 3.630 1.00 0.00 C ATOM 463 CD ARG A 33 14.124 7.509 4.071 1.00 0.00 C ATOM 464 NE ARG A 33 15.534 7.208 3.839 1.00 0.00 N ATOM 465 CZ ARG A 33 16.487 8.132 3.809 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.183 9.409 3.995 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.748 7.780 3.592 1.00 0.00 N ATOM 0 H ARG A 33 10.970 7.566 1.904 1.00 0.00 H new ATOM 0 HA ARG A 33 11.974 5.192 0.662 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.944 5.752 1.714 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.160 7.319 1.714 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.229 6.497 4.070 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.613 5.424 4.003 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.853 8.417 3.531 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.966 7.709 5.131 1.00 0.00 H new ATOM 0 HE ARG A 33 15.801 6.235 3.692 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.215 9.684 4.162 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.917 10.117 3.971 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.986 6.799 3.448 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.479 8.491 3.569 1.00 0.00 H new