USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 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 Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -155:sc= -0.514 (180deg=-3.5!) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0.794 (180deg=0.747) USER MOD Single : A 21 ASN : amide:sc= 1.32 K(o=1.3,f=-11!) USER MOD Single : A 22 HIS : no HE2:sc= 0.602 K(o=0.6,f=-2.1!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -115:sc= 0.816 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= 0.0527 X(o=0.053,f=-0.24) USER MOD Single : A 55 ASN : amide:sc= -0.15 K(o=-0.15,f=-2.5!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -3.180 9.662 -5.137 1.00 72.41 N ATOM 148 CA GLU A 11 -3.834 8.433 -4.679 1.00 42.31 C ATOM 149 C GLU A 11 -3.242 7.971 -3.347 1.00 51.22 C ATOM 150 O GLU A 11 -3.924 7.368 -2.531 1.00 75.43 O ATOM 151 CB GLU A 11 -3.671 7.304 -5.698 1.00 11.41 C ATOM 152 CG GLU A 11 -4.275 7.575 -7.068 1.00 75.41 C ATOM 153 CD GLU A 11 -4.227 6.338 -7.951 1.00 70.41 C ATOM 154 OE1 GLU A 11 -3.121 5.793 -8.147 1.00 74.10 O ATOM 155 OE2 GLU A 11 -5.298 5.873 -8.403 1.00 2.13 O ATOM 0 HA GLU A 11 -4.893 8.660 -4.558 1.00 42.31 H new ATOM 0 HB2 GLU A 11 -2.608 7.099 -5.822 1.00 11.41 H new ATOM 0 HB3 GLU A 11 -4.125 6.400 -5.291 1.00 11.41 H new ATOM 0 HG2 GLU A 11 -5.308 7.902 -6.953 1.00 75.41 H new ATOM 0 HG3 GLU A 11 -3.735 8.389 -7.551 1.00 75.41 H new ATOM 162 N ALA A 12 -1.957 8.240 -3.149 1.00 62.14 N ATOM 163 CA ALA A 12 -1.268 7.851 -1.921 1.00 54.20 C ATOM 164 C ALA A 12 -1.379 8.938 -0.846 1.00 4.25 C ATOM 165 O ALA A 12 -1.789 10.070 -1.117 1.00 64.23 O ATOM 166 CB ALA A 12 0.198 7.547 -2.217 1.00 54.03 C ATOM 0 H ALA A 12 -1.368 8.727 -3.824 1.00 62.14 H new ATOM 0 HA ALA A 12 -1.750 6.953 -1.535 1.00 54.20 H new ATOM 0 HB1 ALA A 12 0.703 7.258 -1.295 1.00 54.03 H new ATOM 0 HB2 ALA A 12 0.262 6.731 -2.937 1.00 54.03 H new ATOM 0 HB3 ALA A 12 0.677 8.434 -2.630 1.00 54.03 H new ATOM 172 N CYS A 13 -1.003 8.588 0.376 1.00 11.25 N ATOM 173 CA CYS A 13 -1.053 9.525 1.502 1.00 43.31 C ATOM 174 C CYS A 13 0.335 10.113 1.793 1.00 53.43 C ATOM 175 O CYS A 13 1.330 9.394 1.811 1.00 4.03 O ATOM 176 CB CYS A 13 -1.597 8.815 2.748 1.00 42.31 C ATOM 177 SG CYS A 13 -3.393 8.478 2.697 1.00 50.32 S ATOM 0 H CYS A 13 -0.658 7.659 0.619 1.00 11.25 H new ATOM 0 HA CYS A 13 -1.719 10.346 1.235 1.00 43.31 H new ATOM 0 HB2 CYS A 13 -1.066 7.872 2.876 1.00 42.31 H new ATOM 0 HB3 CYS A 13 -1.378 9.425 3.624 1.00 42.31 H new ATOM 182 N LYS A 14 0.391 11.420 2.034 1.00 32.11 N ATOM 183 CA LYS A 14 1.665 12.112 2.275 1.00 30.22 C ATOM 184 C LYS A 14 2.312 11.648 3.588 1.00 33.20 C ATOM 185 O LYS A 14 1.716 11.765 4.661 1.00 4.42 O ATOM 186 CB LYS A 14 1.438 13.630 2.297 1.00 12.40 C ATOM 187 CG LYS A 14 2.709 14.441 2.531 1.00 45.11 C ATOM 188 CD LYS A 14 2.434 15.942 2.466 1.00 51.21 C ATOM 189 CE LYS A 14 3.684 16.768 2.737 1.00 74.30 C ATOM 190 NZ LYS A 14 3.417 18.227 2.613 1.00 25.12 N ATOM 0 H LYS A 14 -0.429 12.026 2.069 1.00 32.11 H new ATOM 0 HA LYS A 14 2.348 11.863 1.463 1.00 30.22 H new ATOM 0 HB2 LYS A 14 0.993 13.935 1.350 1.00 12.40 H new ATOM 0 HB3 LYS A 14 0.717 13.869 3.079 1.00 12.40 H new ATOM 0 HG2 LYS A 14 3.129 14.189 3.505 1.00 45.11 H new ATOM 0 HG3 LYS A 14 3.455 14.174 1.783 1.00 45.11 H new ATOM 0 HD2 LYS A 14 2.040 16.195 1.482 1.00 51.21 H new ATOM 0 HD3 LYS A 14 1.665 16.201 3.194 1.00 51.21 H new ATOM 0 HE2 LYS A 14 4.054 16.550 3.739 1.00 74.30 H new ATOM 0 HE3 LYS A 14 4.469 16.481 2.037 1.00 74.30 H new ATOM 0 HZ1 LYS A 14 4.291 18.757 2.804 1.00 25.12 H new ATOM 0 HZ2 LYS A 14 3.087 18.439 1.650 1.00 25.12 H new ATOM 0 HZ3 LYS A 14 2.686 18.506 3.298 1.00 25.12 H new ATOM 204 N GLY A 15 3.532 11.120 3.498 1.00 63.32 N ATOM 205 CA GLY A 15 4.209 10.592 4.678 1.00 45.33 C ATOM 206 C GLY A 15 3.691 9.217 5.108 1.00 72.12 C ATOM 207 O GLY A 15 4.100 8.690 6.145 1.00 42.44 O ATOM 0 H GLY A 15 4.065 11.047 2.631 1.00 63.32 H new ATOM 0 HA2 GLY A 15 5.278 10.523 4.475 1.00 45.33 H new ATOM 0 HA3 GLY A 15 4.086 11.293 5.503 1.00 45.33 H new ATOM 211 N GLU A 16 2.777 8.649 4.321 1.00 24.34 N ATOM 212 CA GLU A 16 2.154 7.354 4.633 1.00 12.10 C ATOM 213 C GLU A 16 2.137 6.442 3.399 1.00 12.44 C ATOM 214 O GLU A 16 2.285 6.905 2.269 1.00 12.44 O ATOM 215 CB GLU A 16 0.722 7.565 5.145 1.00 30.40 C ATOM 216 CG GLU A 16 0.635 8.358 6.444 1.00 52.43 C ATOM 217 CD GLU A 16 -0.793 8.695 6.834 1.00 2.15 C ATOM 218 OE1 GLU A 16 -1.444 7.876 7.515 1.00 43.11 O ATOM 219 OE2 GLU A 16 -1.275 9.786 6.457 1.00 23.11 O ATOM 0 H GLU A 16 2.446 9.068 3.452 1.00 24.34 H new ATOM 0 HA GLU A 16 2.746 6.872 5.411 1.00 12.10 H new ATOM 0 HB2 GLU A 16 0.146 8.082 4.377 1.00 30.40 H new ATOM 0 HB3 GLU A 16 0.254 6.592 5.294 1.00 30.40 H new ATOM 0 HG2 GLU A 16 1.100 7.785 7.246 1.00 52.43 H new ATOM 0 HG3 GLU A 16 1.206 9.281 6.340 1.00 52.43 H new ATOM 226 N MET A 17 1.959 5.144 3.614 1.00 14.12 N ATOM 227 CA MET A 17 1.963 4.176 2.512 1.00 1.31 C ATOM 228 C MET A 17 0.553 3.925 1.960 1.00 61.33 C ATOM 229 O MET A 17 -0.445 4.035 2.676 1.00 62.22 O ATOM 230 CB MET A 17 2.570 2.852 2.971 1.00 2.43 C ATOM 231 CG MET A 17 3.981 2.983 3.527 1.00 32.21 C ATOM 232 SD MET A 17 4.654 1.395 4.034 1.00 11.53 S ATOM 233 CE MET A 17 3.307 0.784 5.046 1.00 74.43 C ATOM 0 H MET A 17 1.810 4.734 4.536 1.00 14.12 H new ATOM 0 HA MET A 17 2.568 4.604 1.713 1.00 1.31 H new ATOM 0 HB2 MET A 17 1.928 2.414 3.735 1.00 2.43 H new ATOM 0 HB3 MET A 17 2.584 2.158 2.130 1.00 2.43 H new ATOM 0 HG2 MET A 17 4.629 3.427 2.771 1.00 32.21 H new ATOM 0 HG3 MET A 17 3.973 3.663 4.379 1.00 32.21 H new ATOM 0 HE1 MET A 17 3.693 0.069 5.772 1.00 74.43 H new ATOM 0 HE2 MET A 17 2.839 1.617 5.571 1.00 74.43 H new ATOM 0 HE3 MET A 17 2.568 0.294 4.411 1.00 74.43 H new ATOM 243 N LYS A 18 0.490 3.572 0.681 1.00 32.14 N ATOM 244 CA LYS A 18 -0.775 3.293 -0.003 1.00 53.14 C ATOM 245 C LYS A 18 -0.962 1.779 -0.228 1.00 14.24 C ATOM 246 O LYS A 18 -0.222 1.155 -0.994 1.00 53.43 O ATOM 247 CB LYS A 18 -0.796 4.047 -1.341 1.00 15.33 C ATOM 248 CG LYS A 18 -1.957 3.682 -2.266 1.00 5.41 C ATOM 249 CD LYS A 18 -1.769 4.276 -3.665 1.00 52.42 C ATOM 250 CE LYS A 18 -2.841 3.795 -4.640 1.00 4.20 C ATOM 251 NZ LYS A 18 -2.484 4.096 -6.056 1.00 74.44 N ATOM 0 H LYS A 18 1.312 3.470 0.086 1.00 32.14 H new ATOM 0 HA LYS A 18 -1.601 3.634 0.621 1.00 53.14 H new ATOM 0 HB2 LYS A 18 -0.835 5.117 -1.138 1.00 15.33 H new ATOM 0 HB3 LYS A 18 0.141 3.855 -1.864 1.00 15.33 H new ATOM 0 HG2 LYS A 18 -2.039 2.597 -2.338 1.00 5.41 H new ATOM 0 HG3 LYS A 18 -2.892 4.044 -1.838 1.00 5.41 H new ATOM 0 HD2 LYS A 18 -1.797 5.364 -3.604 1.00 52.42 H new ATOM 0 HD3 LYS A 18 -0.785 4.003 -4.045 1.00 52.42 H new ATOM 0 HE2 LYS A 18 -2.982 2.721 -4.522 1.00 4.20 H new ATOM 0 HE3 LYS A 18 -3.791 4.270 -4.397 1.00 4.20 H new ATOM 0 HZ1 LYS A 18 -3.177 3.650 -6.691 1.00 74.44 H new ATOM 0 HZ2 LYS A 18 -2.490 5.125 -6.204 1.00 74.44 H new ATOM 0 HZ3 LYS A 18 -1.535 3.722 -6.262 1.00 74.44 H new ATOM 265 N CYS A 19 -1.951 1.195 0.445 1.00 73.44 N ATOM 266 CA CYS A 19 -2.252 -0.240 0.309 1.00 64.04 C ATOM 267 C CYS A 19 -3.532 -0.455 -0.505 1.00 33.23 C ATOM 268 O CYS A 19 -4.627 -0.134 -0.045 1.00 21.11 O ATOM 269 CB CYS A 19 -2.432 -0.897 1.684 1.00 12.44 C ATOM 270 SG CYS A 19 -1.017 -0.710 2.816 1.00 54.25 S ATOM 0 H CYS A 19 -2.563 1.690 1.094 1.00 73.44 H new ATOM 0 HA CYS A 19 -1.408 -0.698 -0.207 1.00 64.04 H new ATOM 0 HB2 CYS A 19 -3.317 -0.474 2.159 1.00 12.44 H new ATOM 0 HB3 CYS A 19 -2.625 -1.960 1.540 1.00 12.44 H new ATOM 275 N ILE A 20 -3.392 -1.000 -1.709 1.00 54.21 N ATOM 276 CA ILE A 20 -4.543 -1.288 -2.574 1.00 2.45 C ATOM 277 C ILE A 20 -4.463 -2.711 -3.127 1.00 15.34 C ATOM 278 O ILE A 20 -3.414 -3.336 -3.081 1.00 54.43 O ATOM 279 CB ILE A 20 -4.652 -0.302 -3.768 1.00 44.34 C ATOM 280 CG1 ILE A 20 -3.456 -0.460 -4.722 1.00 74.31 C ATOM 281 CG2 ILE A 20 -4.762 1.136 -3.271 1.00 72.31 C ATOM 282 CD1 ILE A 20 -3.561 0.380 -5.980 1.00 12.34 C ATOM 0 H ILE A 20 -2.491 -1.254 -2.114 1.00 54.21 H new ATOM 0 HA ILE A 20 -5.428 -1.173 -1.948 1.00 2.45 H new ATOM 0 HB ILE A 20 -5.559 -0.541 -4.323 1.00 44.34 H new ATOM 0 HG12 ILE A 20 -2.542 -0.191 -4.192 1.00 74.31 H new ATOM 0 HG13 ILE A 20 -3.364 -1.509 -5.003 1.00 74.31 H new ATOM 0 HG21 ILE A 20 -4.837 1.811 -4.124 1.00 72.31 H new ATOM 0 HG22 ILE A 20 -5.650 1.239 -2.647 1.00 72.31 H new ATOM 0 HG23 ILE A 20 -3.877 1.388 -2.686 1.00 72.31 H new ATOM 0 HD11 ILE A 20 -2.681 0.215 -6.602 1.00 12.34 H new ATOM 0 HD12 ILE A 20 -4.456 0.096 -6.534 1.00 12.34 H new ATOM 0 HD13 ILE A 20 -3.621 1.434 -5.710 1.00 12.34 H new ATOM 294 N ASN A 21 -5.578 -3.232 -3.620 1.00 63.23 N ATOM 295 CA ASN A 21 -5.584 -4.534 -4.297 1.00 13.42 C ATOM 296 C ASN A 21 -6.050 -4.393 -5.754 1.00 22.52 C ATOM 297 O ASN A 21 -6.594 -3.357 -6.143 1.00 62.24 O ATOM 298 CB ASN A 21 -6.468 -5.535 -3.535 1.00 73.11 C ATOM 299 CG ASN A 21 -7.891 -5.045 -3.320 1.00 32.22 C ATOM 300 OD1 ASN A 21 -8.429 -4.283 -4.113 1.00 53.23 O ATOM 301 ND2 ASN A 21 -8.513 -5.480 -2.242 1.00 22.22 N ATOM 0 H ASN A 21 -6.491 -2.780 -3.567 1.00 63.23 H new ATOM 0 HA ASN A 21 -4.564 -4.917 -4.307 1.00 13.42 H new ATOM 0 HB2 ASN A 21 -6.495 -6.476 -4.085 1.00 73.11 H new ATOM 0 HB3 ASN A 21 -6.014 -5.745 -2.567 1.00 73.11 H new ATOM 0 HD21 ASN A 21 -9.469 -5.182 -2.050 1.00 22.22 H new ATOM 0 HD22 ASN A 21 -8.038 -6.114 -1.600 1.00 22.22 H new ATOM 308 N HIS A 22 -5.842 -5.436 -6.558 1.00 33.44 N ATOM 309 CA HIS A 22 -6.270 -5.424 -7.964 1.00 23.41 C ATOM 310 C HIS A 22 -7.778 -5.153 -8.100 1.00 41.43 C ATOM 311 O HIS A 22 -8.233 -4.607 -9.106 1.00 52.50 O ATOM 312 CB HIS A 22 -5.913 -6.750 -8.644 1.00 72.32 C ATOM 313 CG HIS A 22 -4.472 -6.870 -9.042 1.00 23.12 C ATOM 314 ND1 HIS A 22 -3.465 -7.237 -8.173 1.00 20.54 N ATOM 315 CD2 HIS A 22 -3.875 -6.680 -10.240 1.00 12.14 C ATOM 316 CE1 HIS A 22 -2.320 -7.271 -8.821 1.00 63.23 C ATOM 317 NE2 HIS A 22 -2.539 -6.939 -10.076 1.00 13.21 N ATOM 0 H HIS A 22 -5.382 -6.298 -6.265 1.00 33.44 H new ATOM 0 HA HIS A 22 -5.738 -4.611 -8.459 1.00 23.41 H new ATOM 0 HB2 HIS A 22 -6.161 -7.569 -7.969 1.00 72.32 H new ATOM 0 HB3 HIS A 22 -6.534 -6.869 -9.532 1.00 72.32 H new ATOM 0 HD1 HIS A 22 -3.589 -7.449 -7.183 1.00 20.54 H new ATOM 0 HD2 HIS A 22 -4.361 -6.380 -11.157 1.00 12.14 H new ATOM 0 HE1 HIS A 22 -1.362 -7.528 -8.395 1.00 63.23 H new ATOM 326 N TYR A 23 -8.540 -5.534 -7.079 1.00 10.21 N ATOM 327 CA TYR A 23 -9.989 -5.308 -7.061 1.00 63.21 C ATOM 328 C TYR A 23 -10.338 -3.807 -7.062 1.00 33.03 C ATOM 329 O TYR A 23 -11.347 -3.397 -7.642 1.00 42.42 O ATOM 330 CB TYR A 23 -10.616 -5.996 -5.835 1.00 55.23 C ATOM 331 CG TYR A 23 -12.111 -5.768 -5.715 1.00 41.04 C ATOM 332 CD1 TYR A 23 -13.006 -6.504 -6.482 1.00 15.01 C ATOM 333 CD2 TYR A 23 -12.626 -4.810 -4.845 1.00 63.01 C ATOM 334 CE1 TYR A 23 -14.366 -6.289 -6.391 1.00 34.01 C ATOM 335 CE2 TYR A 23 -13.986 -4.592 -4.747 1.00 31.41 C ATOM 336 CZ TYR A 23 -14.852 -5.334 -5.522 1.00 33.13 C ATOM 337 OH TYR A 23 -16.211 -5.116 -5.436 1.00 11.15 O ATOM 0 H TYR A 23 -8.180 -6.003 -6.248 1.00 10.21 H new ATOM 0 HA TYR A 23 -10.401 -5.742 -7.972 1.00 63.21 H new ATOM 0 HB2 TYR A 23 -10.423 -7.067 -5.890 1.00 55.23 H new ATOM 0 HB3 TYR A 23 -10.127 -5.630 -4.932 1.00 55.23 H new ATOM 0 HD1 TYR A 23 -12.631 -7.256 -7.160 1.00 15.01 H new ATOM 0 HD2 TYR A 23 -11.950 -4.228 -4.237 1.00 63.01 H new ATOM 0 HE1 TYR A 23 -15.048 -6.866 -6.998 1.00 34.01 H new ATOM 0 HE2 TYR A 23 -14.369 -3.845 -4.068 1.00 31.41 H new ATOM 0 HH TYR A 23 -16.388 -4.412 -4.778 1.00 11.15 H new ATOM 347 N GLY A 24 -9.500 -2.991 -6.423 1.00 21.25 N ATOM 348 CA GLY A 24 -9.749 -1.550 -6.357 1.00 24.23 C ATOM 349 C GLY A 24 -9.999 -1.027 -4.940 1.00 24.21 C ATOM 350 O GLY A 24 -10.430 0.113 -4.764 1.00 30.14 O ATOM 0 H GLY A 24 -8.651 -3.298 -5.948 1.00 21.25 H new ATOM 0 HA2 GLY A 24 -8.894 -1.024 -6.782 1.00 24.23 H new ATOM 0 HA3 GLY A 24 -10.612 -1.312 -6.979 1.00 24.23 H new ATOM 354 N GLY A 25 -9.749 -1.860 -3.928 1.00 20.52 N ATOM 355 CA GLY A 25 -9.830 -1.408 -2.540 1.00 52.43 C ATOM 356 C GLY A 25 -8.649 -0.519 -2.158 1.00 75.33 C ATOM 357 O GLY A 25 -7.525 -0.764 -2.596 1.00 0.43 O ATOM 0 H GLY A 25 -9.492 -2.840 -4.042 1.00 20.52 H new ATOM 0 HA2 GLY A 25 -10.760 -0.859 -2.391 1.00 52.43 H new ATOM 0 HA3 GLY A 25 -9.861 -2.273 -1.878 1.00 52.43 H new ATOM 361 N TYR A 26 -8.890 0.504 -1.339 1.00 23.01 N ATOM 362 CA TYR A 26 -7.854 1.496 -1.009 1.00 35.32 C ATOM 363 C TYR A 26 -7.695 1.717 0.509 1.00 2.11 C ATOM 364 O TYR A 26 -8.674 1.921 1.226 1.00 72.25 O ATOM 365 CB TYR A 26 -8.185 2.824 -1.703 1.00 35.44 C ATOM 366 CG TYR A 26 -7.321 3.989 -1.252 1.00 10.40 C ATOM 367 CD1 TYR A 26 -6.003 4.113 -1.677 1.00 12.21 C ATOM 368 CD2 TYR A 26 -7.822 4.956 -0.386 1.00 44.23 C ATOM 369 CE1 TYR A 26 -5.218 5.167 -1.257 1.00 54.53 C ATOM 370 CE2 TYR A 26 -7.040 6.010 0.037 1.00 31.33 C ATOM 371 CZ TYR A 26 -5.740 6.111 -0.400 1.00 3.31 C ATOM 372 OH TYR A 26 -4.958 7.162 0.021 1.00 54.24 O ATOM 0 H TYR A 26 -9.790 0.672 -0.890 1.00 23.01 H new ATOM 0 HA TYR A 26 -6.902 1.106 -1.368 1.00 35.32 H new ATOM 0 HB2 TYR A 26 -8.073 2.697 -2.780 1.00 35.44 H new ATOM 0 HB3 TYR A 26 -9.231 3.068 -1.518 1.00 35.44 H new ATOM 0 HD1 TYR A 26 -5.588 3.374 -2.346 1.00 12.21 H new ATOM 0 HD2 TYR A 26 -8.842 4.880 -0.039 1.00 44.23 H new ATOM 0 HE1 TYR A 26 -4.197 5.252 -1.599 1.00 54.53 H new ATOM 0 HE2 TYR A 26 -7.446 6.752 0.708 1.00 31.33 H new ATOM 0 HH TYR A 26 -4.815 7.096 0.988 1.00 54.24 H new ATOM 382 N LEU A 27 -6.441 1.692 0.977 1.00 43.52 N ATOM 383 CA LEU A 27 -6.104 1.961 2.386 1.00 24.23 C ATOM 384 C LEU A 27 -4.801 2.780 2.502 1.00 3.34 C ATOM 385 O LEU A 27 -3.958 2.753 1.604 1.00 64.55 O ATOM 386 CB LEU A 27 -5.929 0.642 3.160 1.00 12.20 C ATOM 387 CG LEU A 27 -7.186 -0.236 3.284 1.00 10.13 C ATOM 388 CD1 LEU A 27 -6.852 -1.558 3.971 1.00 2.20 C ATOM 389 CD2 LEU A 27 -8.278 0.498 4.052 1.00 24.11 C ATOM 0 H LEU A 27 -5.631 1.485 0.393 1.00 43.52 H new ATOM 0 HA LEU A 27 -6.927 2.535 2.813 1.00 24.23 H new ATOM 0 HB2 LEU A 27 -5.148 0.058 2.673 1.00 12.20 H new ATOM 0 HB3 LEU A 27 -5.573 0.876 4.163 1.00 12.20 H new ATOM 0 HG LEU A 27 -7.553 -0.451 2.280 1.00 10.13 H new ATOM 0 HD11 LEU A 27 -7.754 -2.165 4.050 1.00 2.20 H new ATOM 0 HD12 LEU A 27 -6.104 -2.093 3.386 1.00 2.20 H new ATOM 0 HD13 LEU A 27 -6.460 -1.361 4.969 1.00 2.20 H new ATOM 0 HD21 LEU A 27 -9.159 -0.139 4.129 1.00 24.11 H new ATOM 0 HD22 LEU A 27 -7.918 0.743 5.051 1.00 24.11 H new ATOM 0 HD23 LEU A 27 -8.539 1.416 3.525 1.00 24.11 H new ATOM 401 N CYS A 28 -4.644 3.505 3.613 1.00 0.34 N ATOM 402 CA CYS A 28 -3.372 4.182 3.938 1.00 31.34 C ATOM 403 C CYS A 28 -2.828 3.716 5.296 1.00 35.41 C ATOM 404 O CYS A 28 -3.541 3.734 6.302 1.00 73.32 O ATOM 405 CB CYS A 28 -3.526 5.712 3.952 1.00 2.40 C ATOM 406 SG CYS A 28 -3.523 6.488 2.302 1.00 73.40 S ATOM 0 H CYS A 28 -5.379 3.642 4.307 1.00 0.34 H new ATOM 0 HA CYS A 28 -2.665 3.911 3.154 1.00 31.34 H new ATOM 0 HB2 CYS A 28 -4.458 5.966 4.457 1.00 2.40 H new ATOM 0 HB3 CYS A 28 -2.716 6.141 4.542 1.00 2.40 H new ATOM 411 N LEU A 29 -1.562 3.303 5.322 1.00 23.21 N ATOM 412 CA LEU A 29 -0.915 2.855 6.563 1.00 42.02 C ATOM 413 C LEU A 29 0.209 3.816 6.987 1.00 52.10 C ATOM 414 O LEU A 29 0.875 4.414 6.140 1.00 41.03 O ATOM 415 CB LEU A 29 -0.353 1.435 6.391 1.00 52.24 C ATOM 416 CG LEU A 29 -1.398 0.335 6.133 1.00 73.53 C ATOM 417 CD1 LEU A 29 -0.728 -1.035 6.025 1.00 54.34 C ATOM 418 CD2 LEU A 29 -2.466 0.332 7.228 1.00 33.25 C ATOM 0 H LEU A 29 -0.960 3.268 4.499 1.00 23.21 H new ATOM 0 HA LEU A 29 -1.671 2.849 7.348 1.00 42.02 H new ATOM 0 HB2 LEU A 29 0.355 1.441 5.562 1.00 52.24 H new ATOM 0 HB3 LEU A 29 0.209 1.175 7.288 1.00 52.24 H new ATOM 0 HG LEU A 29 -1.888 0.549 5.183 1.00 73.53 H new ATOM 0 HD11 LEU A 29 -1.486 -1.797 5.843 1.00 54.34 H new ATOM 0 HD12 LEU A 29 -0.015 -1.027 5.201 1.00 54.34 H new ATOM 0 HD13 LEU A 29 -0.205 -1.259 6.955 1.00 54.34 H new ATOM 0 HD21 LEU A 29 -3.194 -0.454 7.024 1.00 33.25 H new ATOM 0 HD22 LEU A 29 -1.996 0.150 8.194 1.00 33.25 H new ATOM 0 HD23 LEU A 29 -2.971 1.298 7.247 1.00 33.25 H new ATOM 430 N PRO A 30 0.439 3.970 8.309 1.00 34.02 N ATOM 431 CA PRO A 30 1.478 4.875 8.834 1.00 21.33 C ATOM 432 C PRO A 30 2.903 4.442 8.447 1.00 71.21 C ATOM 433 O PRO A 30 3.163 3.268 8.185 1.00 43.11 O ATOM 434 CB PRO A 30 1.284 4.804 10.358 1.00 54.22 C ATOM 435 CG PRO A 30 0.595 3.503 10.595 1.00 50.21 C ATOM 436 CD PRO A 30 -0.288 3.281 9.394 1.00 44.20 C ATOM 0 HA PRO A 30 1.376 5.880 8.425 1.00 21.33 H new ATOM 0 HB2 PRO A 30 2.240 4.846 10.881 1.00 54.22 H new ATOM 0 HB3 PRO A 30 0.686 5.640 10.720 1.00 54.22 H new ATOM 0 HG2 PRO A 30 1.316 2.693 10.705 1.00 50.21 H new ATOM 0 HG3 PRO A 30 0.007 3.533 11.512 1.00 50.21 H new ATOM 0 HD2 PRO A 30 -0.419 2.220 9.181 1.00 44.20 H new ATOM 0 HD3 PRO A 30 -1.283 3.701 9.542 1.00 44.20 H new ATOM 444 N ARG A 31 3.833 5.395 8.451 1.00 1.13 N ATOM 445 CA ARG A 31 5.210 5.145 8.005 1.00 71.22 C ATOM 446 C ARG A 31 6.056 4.452 9.097 1.00 71.23 C ATOM 447 O ARG A 31 7.280 4.350 8.980 1.00 62.10 O ATOM 448 CB ARG A 31 5.866 6.471 7.583 1.00 52.03 C ATOM 449 CG ARG A 31 7.194 6.303 6.847 1.00 5.44 C ATOM 450 CD ARG A 31 7.837 7.643 6.503 1.00 32.54 C ATOM 451 NE ARG A 31 9.002 7.467 5.645 1.00 12.31 N ATOM 452 CZ ARG A 31 9.934 8.359 5.462 1.00 21.40 C ATOM 453 NH1 ARG A 31 9.918 9.489 6.098 1.00 71.43 N ATOM 454 NH2 ARG A 31 10.906 8.103 4.653 1.00 40.40 N ATOM 0 H ARG A 31 3.661 6.352 8.759 1.00 1.13 H new ATOM 0 HA ARG A 31 5.168 4.468 7.152 1.00 71.22 H new ATOM 0 HB2 ARG A 31 5.175 7.018 6.942 1.00 52.03 H new ATOM 0 HB3 ARG A 31 6.030 7.082 8.471 1.00 52.03 H new ATOM 0 HG2 ARG A 31 7.879 5.722 7.465 1.00 5.44 H new ATOM 0 HG3 ARG A 31 7.030 5.735 5.931 1.00 5.44 H new ATOM 0 HD2 ARG A 31 7.108 8.281 6.003 1.00 32.54 H new ATOM 0 HD3 ARG A 31 8.132 8.153 7.420 1.00 32.54 H new ATOM 0 HE ARG A 31 9.095 6.579 5.151 1.00 12.31 H new ATOM 0 HH11 ARG A 31 9.166 9.693 6.756 1.00 71.43 H new ATOM 0 HH12 ARG A 31 10.657 10.174 5.940 1.00 71.43 H new ATOM 0 HH21 ARG A 31 10.940 7.209 4.163 1.00 40.40 H new ATOM 0 HH22 ARG A 31 11.640 8.795 4.503 1.00 40.40 H new ATOM 468 N SER A 32 5.404 3.982 10.163 1.00 14.43 N ATOM 469 CA SER A 32 6.097 3.225 11.222 1.00 14.51 C ATOM 470 C SER A 32 6.683 1.922 10.660 1.00 4.40 C ATOM 471 O SER A 32 7.748 1.467 11.079 1.00 71.14 O ATOM 472 CB SER A 32 5.138 2.907 12.379 1.00 1.42 C ATOM 473 OG SER A 32 4.067 2.070 11.957 1.00 52.41 O ATOM 0 H SER A 32 4.404 4.108 10.320 1.00 14.43 H new ATOM 0 HA SER A 32 6.911 3.844 11.600 1.00 14.51 H new ATOM 0 HB2 SER A 32 5.687 2.418 13.184 1.00 1.42 H new ATOM 0 HB3 SER A 32 4.737 3.835 12.785 1.00 1.42 H new ATOM 0 HG SER A 32 3.477 1.886 12.717 1.00 52.41 H new ATOM 479 N ALA A 33 5.966 1.322 9.714 1.00 5.04 N ATOM 480 CA ALA A 33 6.456 0.158 8.978 1.00 32.34 C ATOM 481 C ALA A 33 6.768 0.539 7.524 1.00 4.20 C ATOM 482 O ALA A 33 5.869 0.871 6.758 1.00 61.02 O ATOM 483 CB ALA A 33 5.429 -0.968 9.026 1.00 44.31 C ATOM 0 H ALA A 33 5.033 1.626 9.436 1.00 5.04 H new ATOM 0 HA ALA A 33 7.375 -0.191 9.448 1.00 32.34 H new ATOM 0 HB1 ALA A 33 5.807 -1.829 8.474 1.00 44.31 H new ATOM 0 HB2 ALA A 33 5.249 -1.252 10.063 1.00 44.31 H new ATOM 0 HB3 ALA A 33 4.496 -0.629 8.576 1.00 44.31 H new ATOM 753 N HIS A 53 8.727 -6.859 -1.316 1.00 75.20 N ATOM 754 CA HIS A 53 8.217 -5.927 -0.307 1.00 41.30 C ATOM 755 C HIS A 53 7.771 -6.691 0.957 1.00 61.41 C ATOM 756 O HIS A 53 7.291 -7.821 0.865 1.00 64.32 O ATOM 757 CB HIS A 53 7.028 -5.123 -0.866 1.00 54.12 C ATOM 758 CG HIS A 53 7.389 -4.092 -1.899 1.00 11.43 C ATOM 759 ND1 HIS A 53 7.705 -4.402 -3.203 1.00 75.13 N ATOM 760 CD2 HIS A 53 7.445 -2.738 -1.820 1.00 44.43 C ATOM 761 CE1 HIS A 53 7.936 -3.292 -3.876 1.00 23.40 C ATOM 762 NE2 HIS A 53 7.781 -2.266 -3.064 1.00 54.13 N ATOM 0 HA HIS A 53 9.021 -5.240 -0.045 1.00 41.30 H new ATOM 0 HB2 HIS A 53 6.312 -5.819 -1.303 1.00 54.12 H new ATOM 0 HB3 HIS A 53 6.524 -4.625 -0.038 1.00 54.12 H new ATOM 0 HD2 HIS A 53 7.259 -2.141 -0.939 1.00 44.43 H new ATOM 0 HE1 HIS A 53 8.207 -3.233 -4.920 1.00 23.40 H new ATOM 0 HE2 HIS A 53 7.892 -1.284 -3.318 1.00 54.13 H new ATOM 771 N PRO A 54 7.909 -6.077 2.147 1.00 63.34 N ATOM 772 CA PRO A 54 7.467 -6.680 3.422 1.00 42.14 C ATOM 773 C PRO A 54 5.963 -6.986 3.441 1.00 73.35 C ATOM 774 O PRO A 54 5.508 -7.877 4.164 1.00 23.24 O ATOM 775 CB PRO A 54 7.824 -5.618 4.478 1.00 13.24 C ATOM 776 CG PRO A 54 7.990 -4.349 3.709 1.00 73.40 C ATOM 777 CD PRO A 54 8.519 -4.754 2.361 1.00 3.43 C ATOM 0 HA PRO A 54 7.948 -7.642 3.598 1.00 42.14 H new ATOM 0 HB2 PRO A 54 7.037 -5.526 5.227 1.00 13.24 H new ATOM 0 HB3 PRO A 54 8.739 -5.881 5.008 1.00 13.24 H new ATOM 0 HG2 PRO A 54 7.041 -3.822 3.614 1.00 73.40 H new ATOM 0 HG3 PRO A 54 8.681 -3.673 4.213 1.00 73.40 H new ATOM 0 HD2 PRO A 54 8.229 -4.046 1.585 1.00 3.43 H new ATOM 0 HD3 PRO A 54 9.608 -4.806 2.354 1.00 3.43 H new ATOM 785 N ASN A 55 5.202 -6.239 2.636 1.00 34.14 N ATOM 786 CA ASN A 55 3.736 -6.289 2.651 1.00 75.12 C ATOM 787 C ASN A 55 3.163 -6.043 4.057 1.00 2.33 C ATOM 788 O ASN A 55 2.549 -6.924 4.662 1.00 31.52 O ATOM 789 CB ASN A 55 3.222 -7.617 2.074 1.00 44.13 C ATOM 790 CG ASN A 55 3.427 -7.703 0.572 1.00 73.20 C ATOM 791 OD1 ASN A 55 4.386 -7.162 0.029 1.00 2.45 O ATOM 792 ND2 ASN A 55 2.515 -8.363 -0.117 1.00 11.13 N ATOM 0 H ASN A 55 5.584 -5.582 1.955 1.00 34.14 H new ATOM 0 HA ASN A 55 3.383 -5.479 2.013 1.00 75.12 H new ATOM 0 HB2 ASN A 55 3.738 -8.446 2.558 1.00 44.13 H new ATOM 0 HB3 ASN A 55 2.162 -7.725 2.302 1.00 44.13 H new ATOM 0 HD21 ASN A 55 2.595 -8.435 -1.131 1.00 11.13 H new ATOM 0 HD22 ASN A 55 1.730 -8.801 0.365 1.00 11.13 H new ATOM 799 N PRO A 56 3.396 -4.829 4.605 1.00 12.41 N ATOM 800 CA PRO A 56 2.799 -4.395 5.882 1.00 61.05 C ATOM 801 C PRO A 56 1.266 -4.364 5.813 1.00 63.44 C ATOM 802 O PRO A 56 0.579 -4.328 6.834 1.00 32.12 O ATOM 803 CB PRO A 56 3.369 -2.982 6.095 1.00 33.12 C ATOM 804 CG PRO A 56 3.802 -2.538 4.738 1.00 62.40 C ATOM 805 CD PRO A 56 4.251 -3.778 4.022 1.00 42.14 C ATOM 0 HA PRO A 56 3.035 -5.077 6.699 1.00 61.05 H new ATOM 0 HB2 PRO A 56 2.617 -2.310 6.510 1.00 33.12 H new ATOM 0 HB3 PRO A 56 4.206 -2.994 6.793 1.00 33.12 H new ATOM 0 HG2 PRO A 56 2.983 -2.055 4.206 1.00 62.40 H new ATOM 0 HG3 PRO A 56 4.611 -1.811 4.805 1.00 62.40 H new ATOM 0 HD2 PRO A 56 4.109 -3.695 2.944 1.00 42.14 H new ATOM 0 HD3 PRO A 56 5.309 -3.980 4.190 1.00 42.14 H new ATOM 813 N CYS A 57 0.741 -4.376 4.589 1.00 63.21 N ATOM 814 CA CYS A 57 -0.705 -4.384 4.360 1.00 40.33 C ATOM 815 C CYS A 57 -1.214 -5.833 4.395 1.00 73.41 C ATOM 816 O CYS A 57 -0.810 -6.649 3.566 1.00 15.24 O ATOM 817 CB CYS A 57 -1.025 -3.761 2.992 1.00 53.44 C ATOM 818 SG CYS A 57 0.086 -2.390 2.513 1.00 11.43 S ATOM 0 H CYS A 57 1.299 -4.380 3.735 1.00 63.21 H new ATOM 0 HA CYS A 57 -1.196 -3.801 5.139 1.00 40.33 H new ATOM 0 HB2 CYS A 57 -0.973 -4.539 2.230 1.00 53.44 H new ATOM 0 HB3 CYS A 57 -2.051 -3.395 3.004 1.00 53.44 H new ATOM 823 N PRO A 58 -2.090 -6.171 5.366 1.00 65.32 N ATOM 824 CA PRO A 58 -2.554 -7.560 5.579 1.00 54.32 C ATOM 825 C PRO A 58 -3.177 -8.203 4.322 1.00 0.11 C ATOM 826 O PRO A 58 -3.715 -7.501 3.461 1.00 11.32 O ATOM 827 CB PRO A 58 -3.608 -7.414 6.691 1.00 1.43 C ATOM 828 CG PRO A 58 -3.250 -6.147 7.394 1.00 20.23 C ATOM 829 CD PRO A 58 -2.703 -5.236 6.331 1.00 62.15 C ATOM 0 HA PRO A 58 -1.724 -8.220 5.832 1.00 54.32 H new ATOM 0 HB2 PRO A 58 -4.615 -7.365 6.277 1.00 1.43 H new ATOM 0 HB3 PRO A 58 -3.584 -8.264 7.372 1.00 1.43 H new ATOM 0 HG2 PRO A 58 -4.122 -5.707 7.877 1.00 20.23 H new ATOM 0 HG3 PRO A 58 -2.511 -6.327 8.174 1.00 20.23 H new ATOM 0 HD2 PRO A 58 -3.489 -4.639 5.869 1.00 62.15 H new ATOM 0 HD3 PRO A 58 -1.970 -4.539 6.737 1.00 62.15 H new ATOM 837 N PRO A 59 -3.116 -9.555 4.215 1.00 60.51 N ATOM 838 CA PRO A 59 -3.687 -10.308 3.081 1.00 35.12 C ATOM 839 C PRO A 59 -5.040 -9.758 2.600 1.00 2.52 C ATOM 840 O PRO A 59 -5.898 -9.390 3.405 1.00 5.24 O ATOM 841 CB PRO A 59 -3.845 -11.712 3.666 1.00 70.00 C ATOM 842 CG PRO A 59 -2.702 -11.839 4.616 1.00 2.24 C ATOM 843 CD PRO A 59 -2.474 -10.459 5.192 1.00 72.43 C ATOM 0 HA PRO A 59 -3.056 -10.255 2.194 1.00 35.12 H new ATOM 0 HB2 PRO A 59 -4.802 -11.827 4.175 1.00 70.00 H new ATOM 0 HB3 PRO A 59 -3.804 -12.475 2.889 1.00 70.00 H new ATOM 0 HG2 PRO A 59 -2.929 -12.557 5.404 1.00 2.24 H new ATOM 0 HG3 PRO A 59 -1.809 -12.199 4.105 1.00 2.24 H new ATOM 0 HD2 PRO A 59 -2.921 -10.360 6.181 1.00 72.43 H new ATOM 0 HD3 PRO A 59 -1.411 -10.241 5.299 1.00 72.43 H new ATOM 851 N GLY A 60 -5.227 -9.718 1.284 1.00 12.22 N ATOM 852 CA GLY A 60 -6.392 -9.053 0.701 1.00 43.05 C ATOM 853 C GLY A 60 -6.025 -7.721 0.055 1.00 52.23 C ATOM 854 O GLY A 60 -6.756 -7.203 -0.791 1.00 21.51 O ATOM 0 H GLY A 60 -4.592 -10.135 0.603 1.00 12.22 H new ATOM 0 HA2 GLY A 60 -6.846 -9.705 -0.045 1.00 43.05 H new ATOM 0 HA3 GLY A 60 -7.140 -8.886 1.476 1.00 43.05 H new ATOM 858 N TYR A 61 -4.889 -7.162 0.473 1.00 15.41 N ATOM 859 CA TYR A 61 -4.342 -5.933 -0.117 1.00 0.14 C ATOM 860 C TYR A 61 -2.839 -6.085 -0.397 1.00 43.43 C ATOM 861 O TYR A 61 -2.169 -6.934 0.190 1.00 52.31 O ATOM 862 CB TYR A 61 -4.585 -4.734 0.812 1.00 30.13 C ATOM 863 CG TYR A 61 -6.050 -4.356 0.946 1.00 70.44 C ATOM 864 CD1 TYR A 61 -6.652 -3.496 0.030 1.00 64.32 C ATOM 865 CD2 TYR A 61 -6.835 -4.863 1.978 1.00 34.02 C ATOM 866 CE1 TYR A 61 -7.985 -3.155 0.141 1.00 74.51 C ATOM 867 CE2 TYR A 61 -8.169 -4.523 2.093 1.00 21.51 C ATOM 868 CZ TYR A 61 -8.738 -3.670 1.172 1.00 41.55 C ATOM 869 OH TYR A 61 -10.066 -3.328 1.283 1.00 14.33 O ATOM 0 H TYR A 61 -4.321 -7.545 1.228 1.00 15.41 H new ATOM 0 HA TYR A 61 -4.855 -5.755 -1.062 1.00 0.14 H new ATOM 0 HB2 TYR A 61 -4.186 -4.964 1.800 1.00 30.13 H new ATOM 0 HB3 TYR A 61 -4.030 -3.875 0.436 1.00 30.13 H new ATOM 0 HD1 TYR A 61 -6.066 -3.089 -0.781 1.00 64.32 H new ATOM 0 HD2 TYR A 61 -6.394 -5.533 2.701 1.00 34.02 H new ATOM 0 HE1 TYR A 61 -8.435 -2.487 -0.578 1.00 74.51 H new ATOM 0 HE2 TYR A 61 -8.763 -4.924 2.901 1.00 21.51 H new ATOM 0 HH TYR A 61 -10.455 -3.776 2.063 1.00 14.33 H new ATOM 879 N GLU A 62 -2.314 -5.255 -1.293 1.00 25.43 N ATOM 880 CA GLU A 62 -0.907 -5.342 -1.702 1.00 61.30 C ATOM 881 C GLU A 62 -0.256 -3.942 -1.769 1.00 63.05 C ATOM 882 O GLU A 62 -0.945 -2.932 -1.940 1.00 23.04 O ATOM 883 CB GLU A 62 -0.820 -6.061 -3.065 1.00 64.11 C ATOM 884 CG GLU A 62 -1.617 -5.374 -4.170 1.00 22.43 C ATOM 885 CD GLU A 62 -1.739 -6.199 -5.442 1.00 12.23 C ATOM 886 OE1 GLU A 62 -2.633 -7.075 -5.511 1.00 21.13 O ATOM 887 OE2 GLU A 62 -0.955 -5.964 -6.387 1.00 52.43 O ATOM 0 H GLU A 62 -2.839 -4.511 -1.753 1.00 25.43 H new ATOM 0 HA GLU A 62 -0.354 -5.916 -0.958 1.00 61.30 H new ATOM 0 HB2 GLU A 62 0.225 -6.123 -3.367 1.00 64.11 H new ATOM 0 HB3 GLU A 62 -1.180 -7.083 -2.951 1.00 64.11 H new ATOM 0 HG2 GLU A 62 -2.616 -5.148 -3.798 1.00 22.43 H new ATOM 0 HG3 GLU A 62 -1.143 -4.422 -4.409 1.00 22.43 H new ATOM 894 N PRO A 63 1.081 -3.856 -1.608 1.00 71.11 N ATOM 895 CA PRO A 63 1.806 -2.572 -1.662 1.00 71.15 C ATOM 896 C PRO A 63 1.812 -1.942 -3.066 1.00 61.30 C ATOM 897 O PRO A 63 2.236 -2.570 -4.045 1.00 53.32 O ATOM 898 CB PRO A 63 3.242 -2.941 -1.236 1.00 44.01 C ATOM 899 CG PRO A 63 3.138 -4.308 -0.643 1.00 31.31 C ATOM 900 CD PRO A 63 1.992 -4.980 -1.345 1.00 23.15 C ATOM 0 HA PRO A 63 1.333 -1.826 -1.023 1.00 71.15 H new ATOM 0 HB2 PRO A 63 3.920 -2.933 -2.090 1.00 44.01 H new ATOM 0 HB3 PRO A 63 3.633 -2.227 -0.512 1.00 44.01 H new ATOM 0 HG2 PRO A 63 4.063 -4.866 -0.785 1.00 31.31 H new ATOM 0 HG3 PRO A 63 2.960 -4.255 0.431 1.00 31.31 H new ATOM 0 HD2 PRO A 63 2.310 -5.469 -2.266 1.00 23.15 H new ATOM 0 HD3 PRO A 63 1.526 -5.744 -0.723 1.00 23.15 H new ATOM 908 N ASP A 64 1.352 -0.696 -3.160 1.00 24.04 N ATOM 909 CA ASP A 64 1.333 0.025 -4.435 1.00 14.03 C ATOM 910 C ASP A 64 2.511 1.006 -4.517 1.00 53.05 C ATOM 911 O ASP A 64 2.726 1.810 -3.604 1.00 3.05 O ATOM 912 CB ASP A 64 0.007 0.776 -4.601 1.00 2.44 C ATOM 913 CG ASP A 64 -0.108 1.453 -5.958 1.00 42.21 C ATOM 914 OD1 ASP A 64 -0.224 0.738 -6.973 1.00 64.23 O ATOM 915 OD2 ASP A 64 -0.095 2.701 -6.016 1.00 44.22 O ATOM 0 H ASP A 64 0.987 -0.163 -2.370 1.00 24.04 H new ATOM 0 HA ASP A 64 1.430 -0.701 -5.243 1.00 14.03 H new ATOM 0 HB2 ASP A 64 -0.821 0.079 -4.474 1.00 2.44 H new ATOM 0 HB3 ASP A 64 -0.084 1.525 -3.815 1.00 2.44 H new ATOM 920 N ASP A 65 3.283 0.932 -5.599 1.00 23.20 N ATOM 921 CA ASP A 65 4.410 1.845 -5.788 1.00 11.41 C ATOM 922 C ASP A 65 4.119 2.848 -6.918 1.00 52.53 C ATOM 923 O ASP A 65 4.138 2.493 -8.100 1.00 34.32 O ATOM 924 CB ASP A 65 5.678 1.047 -6.127 1.00 31.32 C ATOM 925 CG ASP A 65 5.997 -0.031 -5.099 1.00 75.52 C ATOM 926 OD1 ASP A 65 6.408 0.314 -3.971 1.00 12.22 O ATOM 927 OD2 ASP A 65 5.846 -1.233 -5.418 1.00 14.32 O ATOM 0 H ASP A 65 3.152 0.257 -6.352 1.00 23.20 H new ATOM 0 HA ASP A 65 4.561 2.397 -4.860 1.00 11.41 H new ATOM 0 HB2 ASP A 65 5.557 0.583 -7.106 1.00 31.32 H new ATOM 0 HB3 ASP A 65 6.523 1.732 -6.201 1.00 31.32 H new