USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 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 -168:sc= -0.409 (180deg=-1.25) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 1.12 (180deg=0.981) USER MOD Single : A 21 ASN : amide:sc= 0.351 K(o=0.35,f=-14!) USER MOD Single : A 22 HIS : no HD1:sc= -0.856 K(o=-0.86,f=-2.1!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -119:sc= 1.71 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= 0.134 K(o=0.13,f=-0.91) USER MOD Single : A 55 ASN : amide:sc= -1.11 K(o=-1.1,f=-0.01) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -2.970 10.235 -5.487 1.00 54.41 N ATOM 148 CA GLU A 11 -3.761 9.031 -5.204 1.00 51.44 C ATOM 149 C GLU A 11 -3.162 8.245 -4.030 1.00 22.44 C ATOM 150 O GLU A 11 -3.582 7.128 -3.739 1.00 75.23 O ATOM 151 CB GLU A 11 -3.826 8.140 -6.453 1.00 2.40 C ATOM 152 CG GLU A 11 -4.393 8.843 -7.682 1.00 13.25 C ATOM 153 CD GLU A 11 -4.385 7.964 -8.923 1.00 34.04 C ATOM 154 OE1 GLU A 11 -3.293 7.724 -9.483 1.00 22.02 O ATOM 155 OE2 GLU A 11 -5.469 7.510 -9.344 1.00 71.24 O ATOM 0 HA GLU A 11 -4.769 9.341 -4.930 1.00 51.44 H new ATOM 0 HB2 GLU A 11 -2.824 7.779 -6.683 1.00 2.40 H new ATOM 0 HB3 GLU A 11 -4.437 7.265 -6.232 1.00 2.40 H new ATOM 0 HG2 GLU A 11 -5.415 9.160 -7.474 1.00 13.25 H new ATOM 0 HG3 GLU A 11 -3.813 9.745 -7.878 1.00 13.25 H new ATOM 162 N ALA A 12 -2.145 8.823 -3.392 1.00 41.45 N ATOM 163 CA ALA A 12 -1.480 8.205 -2.239 1.00 22.11 C ATOM 164 C ALA A 12 -1.239 9.232 -1.122 1.00 32.33 C ATOM 165 O ALA A 12 -1.366 10.438 -1.338 1.00 44.21 O ATOM 166 CB ALA A 12 -0.162 7.577 -2.672 1.00 61.11 C ATOM 0 H ALA A 12 -1.758 9.729 -3.656 1.00 41.45 H new ATOM 0 HA ALA A 12 -2.134 7.427 -1.845 1.00 22.11 H new ATOM 0 HB1 ALA A 12 0.324 7.121 -1.810 1.00 61.11 H new ATOM 0 HB2 ALA A 12 -0.353 6.814 -3.427 1.00 61.11 H new ATOM 0 HB3 ALA A 12 0.487 8.346 -3.090 1.00 61.11 H new ATOM 172 N CYS A 13 -0.881 8.751 0.067 1.00 50.21 N ATOM 173 CA CYS A 13 -0.632 9.634 1.217 1.00 15.23 C ATOM 174 C CYS A 13 0.874 9.857 1.451 1.00 23.13 C ATOM 175 O CYS A 13 1.662 8.911 1.419 1.00 51.02 O ATOM 176 CB CYS A 13 -1.261 9.026 2.478 1.00 4.11 C ATOM 177 SG CYS A 13 -3.082 8.886 2.422 1.00 35.30 S ATOM 0 H CYS A 13 -0.756 7.758 0.264 1.00 50.21 H new ATOM 0 HA CYS A 13 -1.085 10.601 0.999 1.00 15.23 H new ATOM 0 HB2 CYS A 13 -0.837 8.035 2.638 1.00 4.11 H new ATOM 0 HB3 CYS A 13 -0.982 9.635 3.338 1.00 4.11 H new ATOM 182 N LYS A 14 1.270 11.110 1.698 1.00 74.31 N ATOM 183 CA LYS A 14 2.668 11.436 2.017 1.00 52.50 C ATOM 184 C LYS A 14 2.992 11.104 3.483 1.00 5.34 C ATOM 185 O LYS A 14 2.289 11.538 4.396 1.00 35.21 O ATOM 186 CB LYS A 14 2.963 12.918 1.735 1.00 74.14 C ATOM 187 CG LYS A 14 4.400 13.325 2.059 1.00 74.12 C ATOM 188 CD LYS A 14 4.711 14.747 1.604 1.00 40.11 C ATOM 189 CE LYS A 14 6.148 15.139 1.935 1.00 44.33 C ATOM 190 NZ LYS A 14 6.498 16.481 1.401 1.00 12.42 N ATOM 0 H LYS A 14 0.645 11.916 1.684 1.00 74.31 H new ATOM 0 HA LYS A 14 3.304 10.825 1.376 1.00 52.50 H new ATOM 0 HB2 LYS A 14 2.763 13.127 0.684 1.00 74.14 H new ATOM 0 HB3 LYS A 14 2.279 13.534 2.318 1.00 74.14 H new ATOM 0 HG2 LYS A 14 4.565 13.244 3.133 1.00 74.12 H new ATOM 0 HG3 LYS A 14 5.090 12.632 1.577 1.00 74.12 H new ATOM 0 HD2 LYS A 14 4.549 14.830 0.529 1.00 40.11 H new ATOM 0 HD3 LYS A 14 4.023 15.443 2.085 1.00 40.11 H new ATOM 0 HE2 LYS A 14 6.285 15.132 3.016 1.00 44.33 H new ATOM 0 HE3 LYS A 14 6.830 14.396 1.522 1.00 44.33 H new ATOM 0 HZ1 LYS A 14 7.482 16.707 1.649 1.00 12.42 H new ATOM 0 HZ2 LYS A 14 6.392 16.481 0.366 1.00 12.42 H new ATOM 0 HZ3 LYS A 14 5.864 17.195 1.814 1.00 12.42 H new ATOM 204 N GLY A 15 4.066 10.348 3.704 1.00 54.00 N ATOM 205 CA GLY A 15 4.418 9.915 5.056 1.00 13.22 C ATOM 206 C GLY A 15 3.633 8.687 5.509 1.00 23.13 C ATOM 207 O GLY A 15 3.806 8.204 6.627 1.00 32.43 O ATOM 0 H GLY A 15 4.701 10.025 2.974 1.00 54.00 H new ATOM 0 HA2 GLY A 15 5.484 9.693 5.095 1.00 13.22 H new ATOM 0 HA3 GLY A 15 4.237 10.733 5.753 1.00 13.22 H new ATOM 211 N GLU A 16 2.768 8.187 4.632 1.00 63.11 N ATOM 212 CA GLU A 16 1.963 6.990 4.898 1.00 30.20 C ATOM 213 C GLU A 16 2.043 6.019 3.709 1.00 25.44 C ATOM 214 O GLU A 16 2.422 6.409 2.607 1.00 5.42 O ATOM 215 CB GLU A 16 0.497 7.383 5.163 1.00 24.11 C ATOM 216 CG GLU A 16 0.309 8.339 6.343 1.00 60.41 C ATOM 217 CD GLU A 16 -1.136 8.788 6.525 1.00 52.43 C ATOM 218 OE1 GLU A 16 -1.551 9.759 5.851 1.00 54.31 O ATOM 219 OE2 GLU A 16 -1.858 8.186 7.354 1.00 34.50 O ATOM 0 H GLU A 16 2.602 8.598 3.713 1.00 63.11 H new ATOM 0 HA GLU A 16 2.360 6.493 5.783 1.00 30.20 H new ATOM 0 HB2 GLU A 16 0.089 7.847 4.265 1.00 24.11 H new ATOM 0 HB3 GLU A 16 -0.083 6.478 5.346 1.00 24.11 H new ATOM 0 HG2 GLU A 16 0.649 7.851 7.256 1.00 60.41 H new ATOM 0 HG3 GLU A 16 0.940 9.216 6.197 1.00 60.41 H new ATOM 226 N MET A 17 1.705 4.753 3.939 1.00 11.23 N ATOM 227 CA MET A 17 1.699 3.746 2.871 1.00 23.24 C ATOM 228 C MET A 17 0.311 3.638 2.219 1.00 73.44 C ATOM 229 O MET A 17 -0.716 3.761 2.892 1.00 3.33 O ATOM 230 CB MET A 17 2.114 2.375 3.419 1.00 2.32 C ATOM 231 CG MET A 17 3.473 2.368 4.110 1.00 4.30 C ATOM 232 SD MET A 17 4.013 0.706 4.554 1.00 40.23 S ATOM 233 CE MET A 17 2.536 0.079 5.355 1.00 4.54 C ATOM 0 H MET A 17 1.431 4.396 4.854 1.00 11.23 H new ATOM 0 HA MET A 17 2.417 4.064 2.115 1.00 23.24 H new ATOM 0 HB2 MET A 17 1.357 2.033 4.125 1.00 2.32 H new ATOM 0 HB3 MET A 17 2.131 1.658 2.599 1.00 2.32 H new ATOM 0 HG2 MET A 17 4.214 2.824 3.453 1.00 4.30 H new ATOM 0 HG3 MET A 17 3.423 2.983 5.009 1.00 4.30 H new ATOM 0 HE1 MET A 17 2.770 -0.851 5.872 1.00 4.54 H new ATOM 0 HE2 MET A 17 2.173 0.813 6.074 1.00 4.54 H new ATOM 0 HE3 MET A 17 1.766 -0.106 4.606 1.00 4.54 H new ATOM 243 N LYS A 18 0.289 3.400 0.910 1.00 3.30 N ATOM 244 CA LYS A 18 -0.962 3.292 0.155 1.00 54.53 C ATOM 245 C LYS A 18 -1.398 1.825 0.000 1.00 33.13 C ATOM 246 O LYS A 18 -0.774 1.046 -0.725 1.00 1.43 O ATOM 247 CB LYS A 18 -0.777 3.950 -1.219 1.00 63.22 C ATOM 248 CG LYS A 18 -1.959 3.788 -2.172 1.00 32.33 C ATOM 249 CD LYS A 18 -1.645 4.379 -3.544 1.00 60.32 C ATOM 250 CE LYS A 18 -2.720 4.057 -4.578 1.00 44.33 C ATOM 251 NZ LYS A 18 -2.296 4.447 -5.951 1.00 50.44 N ATOM 0 H LYS A 18 1.129 3.277 0.344 1.00 3.30 H new ATOM 0 HA LYS A 18 -1.751 3.807 0.704 1.00 54.53 H new ATOM 0 HB2 LYS A 18 -0.589 5.014 -1.074 1.00 63.22 H new ATOM 0 HB3 LYS A 18 0.112 3.530 -1.690 1.00 63.22 H new ATOM 0 HG2 LYS A 18 -2.204 2.731 -2.276 1.00 32.33 H new ATOM 0 HG3 LYS A 18 -2.837 4.279 -1.753 1.00 32.33 H new ATOM 0 HD2 LYS A 18 -1.543 5.461 -3.456 1.00 60.32 H new ATOM 0 HD3 LYS A 18 -0.685 3.995 -3.890 1.00 60.32 H new ATOM 0 HE2 LYS A 18 -2.940 2.990 -4.554 1.00 44.33 H new ATOM 0 HE3 LYS A 18 -3.642 4.578 -4.320 1.00 44.33 H new ATOM 0 HZ1 LYS A 18 -2.979 4.078 -6.643 1.00 50.44 H new ATOM 0 HZ2 LYS A 18 -2.257 5.484 -6.021 1.00 50.44 H new ATOM 0 HZ3 LYS A 18 -1.355 4.051 -6.149 1.00 50.44 H new ATOM 265 N CYS A 19 -2.477 1.461 0.691 1.00 74.53 N ATOM 266 CA CYS A 19 -3.031 0.100 0.632 1.00 71.14 C ATOM 267 C CYS A 19 -4.326 0.077 -0.189 1.00 43.10 C ATOM 268 O CYS A 19 -5.321 0.689 0.198 1.00 1.12 O ATOM 269 CB CYS A 19 -3.327 -0.423 2.043 1.00 51.42 C ATOM 270 SG CYS A 19 -1.880 -0.478 3.151 1.00 13.53 S ATOM 0 H CYS A 19 -2.992 2.092 1.305 1.00 74.53 H new ATOM 0 HA CYS A 19 -2.289 -0.540 0.155 1.00 71.14 H new ATOM 0 HB2 CYS A 19 -4.092 0.207 2.497 1.00 51.42 H new ATOM 0 HB3 CYS A 19 -3.746 -1.426 1.964 1.00 51.42 H new ATOM 275 N ILE A 20 -4.314 -0.632 -1.316 1.00 21.04 N ATOM 276 CA ILE A 20 -5.477 -0.682 -2.217 1.00 51.00 C ATOM 277 C ILE A 20 -5.849 -2.121 -2.603 1.00 52.41 C ATOM 278 O ILE A 20 -5.046 -3.043 -2.470 1.00 10.24 O ATOM 279 CB ILE A 20 -5.219 0.132 -3.513 1.00 65.21 C ATOM 280 CG1 ILE A 20 -3.972 -0.396 -4.248 1.00 55.23 C ATOM 281 CG2 ILE A 20 -5.078 1.622 -3.195 1.00 21.03 C ATOM 282 CD1 ILE A 20 -3.699 0.294 -5.572 1.00 4.54 C ATOM 0 H ILE A 20 -3.515 -1.182 -1.632 1.00 21.04 H new ATOM 0 HA ILE A 20 -6.308 -0.242 -1.665 1.00 51.00 H new ATOM 0 HB ILE A 20 -6.077 0.008 -4.173 1.00 65.21 H new ATOM 0 HG12 ILE A 20 -3.103 -0.276 -3.601 1.00 55.23 H new ATOM 0 HG13 ILE A 20 -4.092 -1.465 -4.425 1.00 55.23 H new ATOM 0 HG21 ILE A 20 -4.898 2.175 -4.117 1.00 21.03 H new ATOM 0 HG22 ILE A 20 -5.995 1.983 -2.729 1.00 21.03 H new ATOM 0 HG23 ILE A 20 -4.241 1.771 -2.513 1.00 21.03 H new ATOM 0 HD11 ILE A 20 -2.806 -0.133 -6.028 1.00 4.54 H new ATOM 0 HD12 ILE A 20 -4.550 0.152 -6.239 1.00 4.54 H new ATOM 0 HD13 ILE A 20 -3.545 1.360 -5.402 1.00 4.54 H new ATOM 294 N ASN A 21 -7.082 -2.306 -3.069 1.00 43.44 N ATOM 295 CA ASN A 21 -7.522 -3.601 -3.598 1.00 24.21 C ATOM 296 C ASN A 21 -7.768 -3.501 -5.111 1.00 22.42 C ATOM 297 O ASN A 21 -7.717 -2.411 -5.686 1.00 15.43 O ATOM 298 CB ASN A 21 -8.782 -4.091 -2.860 1.00 3.45 C ATOM 299 CG ASN A 21 -9.984 -3.175 -3.032 1.00 33.24 C ATOM 300 OD1 ASN A 21 -10.155 -2.533 -4.061 1.00 44.42 O ATOM 301 ND2 ASN A 21 -10.827 -3.104 -2.024 1.00 55.34 N ATOM 0 H ASN A 21 -7.796 -1.578 -3.092 1.00 43.44 H new ATOM 0 HA ASN A 21 -6.733 -4.334 -3.429 1.00 24.21 H new ATOM 0 HB2 ASN A 21 -9.040 -5.087 -3.221 1.00 3.45 H new ATOM 0 HB3 ASN A 21 -8.557 -4.185 -1.798 1.00 3.45 H new ATOM 0 HD21 ASN A 21 -11.648 -2.503 -2.088 1.00 55.34 H new ATOM 0 HD22 ASN A 21 -10.659 -3.650 -1.179 1.00 55.34 H new ATOM 308 N HIS A 22 -8.058 -4.629 -5.755 1.00 4.23 N ATOM 309 CA HIS A 22 -8.240 -4.654 -7.215 1.00 61.23 C ATOM 310 C HIS A 22 -9.579 -4.028 -7.648 1.00 42.33 C ATOM 311 O HIS A 22 -9.812 -3.810 -8.837 1.00 4.12 O ATOM 312 CB HIS A 22 -8.124 -6.089 -7.742 1.00 42.23 C ATOM 313 CG HIS A 22 -6.810 -6.729 -7.411 1.00 32.33 C ATOM 314 ND1 HIS A 22 -6.602 -7.461 -6.267 1.00 64.54 N ATOM 315 CD2 HIS A 22 -5.621 -6.710 -8.060 1.00 64.54 C ATOM 316 CE1 HIS A 22 -5.351 -7.870 -6.229 1.00 3.43 C ATOM 317 NE2 HIS A 22 -4.727 -7.426 -7.301 1.00 70.12 N ATOM 0 H HIS A 22 -8.173 -5.534 -5.299 1.00 4.23 H new ATOM 0 HA HIS A 22 -7.446 -4.047 -7.650 1.00 61.23 H new ATOM 0 HB2 HIS A 22 -8.931 -6.691 -7.323 1.00 42.23 H new ATOM 0 HB3 HIS A 22 -8.258 -6.085 -8.824 1.00 42.23 H new ATOM 0 HD2 HIS A 22 -5.414 -6.222 -9.001 1.00 64.54 H new ATOM 0 HE1 HIS A 22 -4.909 -8.471 -5.448 1.00 3.43 H new ATOM 0 HE2 HIS A 22 -3.746 -7.587 -7.529 1.00 70.12 H new ATOM 326 N TYR A 23 -10.452 -3.746 -6.681 1.00 43.42 N ATOM 327 CA TYR A 23 -11.731 -3.078 -6.956 1.00 22.13 C ATOM 328 C TYR A 23 -11.562 -1.548 -7.024 1.00 12.45 C ATOM 329 O TYR A 23 -12.336 -0.853 -7.686 1.00 45.13 O ATOM 330 CB TYR A 23 -12.767 -3.440 -5.883 1.00 13.33 C ATOM 331 CG TYR A 23 -13.237 -4.879 -5.967 1.00 11.01 C ATOM 332 CD1 TYR A 23 -12.365 -5.925 -5.702 1.00 14.14 C ATOM 333 CD2 TYR A 23 -14.547 -5.192 -6.323 1.00 31.42 C ATOM 334 CE1 TYR A 23 -12.778 -7.235 -5.787 1.00 52.25 C ATOM 335 CE2 TYR A 23 -14.968 -6.505 -6.406 1.00 74.20 C ATOM 336 CZ TYR A 23 -14.079 -7.524 -6.137 1.00 64.20 C ATOM 337 OH TYR A 23 -14.492 -8.835 -6.220 1.00 53.34 O ATOM 0 H TYR A 23 -10.299 -3.969 -5.697 1.00 43.42 H new ATOM 0 HA TYR A 23 -12.083 -3.427 -7.927 1.00 22.13 H new ATOM 0 HB2 TYR A 23 -12.337 -3.262 -4.897 1.00 13.33 H new ATOM 0 HB3 TYR A 23 -13.627 -2.778 -5.980 1.00 13.33 H new ATOM 0 HD1 TYR A 23 -11.344 -5.707 -5.424 1.00 14.14 H new ATOM 0 HD2 TYR A 23 -15.244 -4.396 -6.537 1.00 31.42 H new ATOM 0 HE1 TYR A 23 -12.083 -8.035 -5.580 1.00 52.25 H new ATOM 0 HE2 TYR A 23 -15.988 -6.732 -6.680 1.00 74.20 H new ATOM 0 HH TYR A 23 -15.437 -8.865 -6.477 1.00 53.34 H new ATOM 347 N GLY A 24 -10.534 -1.031 -6.352 1.00 34.33 N ATOM 348 CA GLY A 24 -10.303 0.412 -6.305 1.00 2.12 C ATOM 349 C GLY A 24 -10.423 1.007 -4.900 1.00 32.23 C ATOM 350 O GLY A 24 -10.302 2.222 -4.724 1.00 1.51 O ATOM 0 H GLY A 24 -9.852 -1.586 -5.836 1.00 34.33 H new ATOM 0 HA2 GLY A 24 -9.308 0.625 -6.697 1.00 2.12 H new ATOM 0 HA3 GLY A 24 -11.018 0.907 -6.962 1.00 2.12 H new ATOM 354 N GLY A 25 -10.665 0.155 -3.903 1.00 2.43 N ATOM 355 CA GLY A 25 -10.703 0.603 -2.510 1.00 51.31 C ATOM 356 C GLY A 25 -9.372 1.189 -2.041 1.00 52.52 C ATOM 357 O GLY A 25 -8.318 0.585 -2.240 1.00 23.03 O ATOM 0 H GLY A 25 -10.837 -0.842 -4.032 1.00 2.43 H new ATOM 0 HA2 GLY A 25 -11.486 1.353 -2.395 1.00 51.31 H new ATOM 0 HA3 GLY A 25 -10.971 -0.238 -1.870 1.00 51.31 H new ATOM 361 N TYR A 26 -9.424 2.358 -1.405 1.00 54.35 N ATOM 362 CA TYR A 26 -8.211 3.104 -1.036 1.00 25.10 C ATOM 363 C TYR A 26 -8.060 3.261 0.489 1.00 20.23 C ATOM 364 O TYR A 26 -8.964 3.753 1.165 1.00 22.01 O ATOM 365 CB TYR A 26 -8.254 4.481 -1.714 1.00 33.23 C ATOM 366 CG TYR A 26 -7.136 5.425 -1.309 1.00 2.31 C ATOM 367 CD1 TYR A 26 -5.830 5.210 -1.732 1.00 30.11 C ATOM 368 CD2 TYR A 26 -7.391 6.539 -0.514 1.00 51.22 C ATOM 369 CE1 TYR A 26 -4.815 6.071 -1.371 1.00 5.32 C ATOM 370 CE2 TYR A 26 -6.381 7.405 -0.154 1.00 52.24 C ATOM 371 CZ TYR A 26 -5.096 7.168 -0.585 1.00 4.31 C ATOM 372 OH TYR A 26 -4.089 8.038 -0.236 1.00 4.44 O ATOM 0 H TYR A 26 -10.294 2.815 -1.131 1.00 54.35 H new ATOM 0 HA TYR A 26 -7.344 2.539 -1.378 1.00 25.10 H new ATOM 0 HB2 TYR A 26 -8.218 4.340 -2.794 1.00 33.23 H new ATOM 0 HB3 TYR A 26 -9.210 4.953 -1.486 1.00 33.23 H new ATOM 0 HD1 TYR A 26 -5.606 4.355 -2.353 1.00 30.11 H new ATOM 0 HD2 TYR A 26 -8.398 6.728 -0.173 1.00 51.22 H new ATOM 0 HE1 TYR A 26 -3.804 5.887 -1.703 1.00 5.32 H new ATOM 0 HE2 TYR A 26 -6.597 8.265 0.463 1.00 52.24 H new ATOM 0 HH TYR A 26 -3.991 8.050 0.739 1.00 4.44 H new ATOM 382 N LEU A 27 -6.907 2.844 1.019 1.00 41.02 N ATOM 383 CA LEU A 27 -6.584 2.998 2.449 1.00 55.40 C ATOM 384 C LEU A 27 -5.150 3.536 2.637 1.00 43.25 C ATOM 385 O LEU A 27 -4.280 3.308 1.799 1.00 23.01 O ATOM 386 CB LEU A 27 -6.728 1.648 3.178 1.00 53.03 C ATOM 387 CG LEU A 27 -8.146 1.046 3.203 1.00 1.13 C ATOM 388 CD1 LEU A 27 -8.138 -0.329 3.873 1.00 15.14 C ATOM 389 CD2 LEU A 27 -9.122 1.989 3.910 1.00 31.51 C ATOM 0 H LEU A 27 -6.171 2.392 0.476 1.00 41.02 H new ATOM 0 HA LEU A 27 -7.285 3.716 2.875 1.00 55.40 H new ATOM 0 HB2 LEU A 27 -6.057 0.929 2.707 1.00 53.03 H new ATOM 0 HB3 LEU A 27 -6.389 1.774 4.206 1.00 53.03 H new ATOM 0 HG LEU A 27 -8.481 0.920 2.173 1.00 1.13 H new ATOM 0 HD11 LEU A 27 -9.149 -0.736 3.880 1.00 15.14 H new ATOM 0 HD12 LEU A 27 -7.481 -1.000 3.320 1.00 15.14 H new ATOM 0 HD13 LEU A 27 -7.779 -0.232 4.897 1.00 15.14 H new ATOM 0 HD21 LEU A 27 -10.117 1.545 3.916 1.00 31.51 H new ATOM 0 HD22 LEU A 27 -8.791 2.153 4.936 1.00 31.51 H new ATOM 0 HD23 LEU A 27 -9.154 2.942 3.382 1.00 31.51 H new ATOM 401 N CYS A 28 -4.914 4.253 3.738 1.00 71.43 N ATOM 402 CA CYS A 28 -3.566 4.756 4.072 1.00 10.53 C ATOM 403 C CYS A 28 -3.140 4.327 5.481 1.00 42.42 C ATOM 404 O CYS A 28 -3.795 4.660 6.469 1.00 40.32 O ATOM 405 CB CYS A 28 -3.488 6.287 3.948 1.00 73.21 C ATOM 406 SG CYS A 28 -3.421 6.891 2.229 1.00 2.04 S ATOM 0 H CYS A 28 -5.633 4.502 4.417 1.00 71.43 H new ATOM 0 HA CYS A 28 -2.878 4.314 3.351 1.00 10.53 H new ATOM 0 HB2 CYS A 28 -4.355 6.726 4.443 1.00 73.21 H new ATOM 0 HB3 CYS A 28 -2.605 6.640 4.481 1.00 73.21 H new ATOM 411 N LEU A 29 -2.036 3.589 5.564 1.00 50.45 N ATOM 412 CA LEU A 29 -1.514 3.095 6.847 1.00 11.22 C ATOM 413 C LEU A 29 -0.181 3.775 7.208 1.00 65.14 C ATOM 414 O LEU A 29 0.491 4.325 6.339 1.00 23.32 O ATOM 415 CB LEU A 29 -1.323 1.572 6.783 1.00 10.31 C ATOM 416 CG LEU A 29 -2.611 0.752 6.601 1.00 1.34 C ATOM 417 CD1 LEU A 29 -2.298 -0.741 6.601 1.00 43.30 C ATOM 418 CD2 LEU A 29 -3.631 1.092 7.689 1.00 21.53 C ATOM 0 H LEU A 29 -1.478 3.315 4.755 1.00 50.45 H new ATOM 0 HA LEU A 29 -2.239 3.339 7.623 1.00 11.22 H new ATOM 0 HB2 LEU A 29 -0.647 1.342 5.960 1.00 10.31 H new ATOM 0 HB3 LEU A 29 -0.831 1.246 7.700 1.00 10.31 H new ATOM 0 HG LEU A 29 -3.048 1.011 5.637 1.00 1.34 H new ATOM 0 HD11 LEU A 29 -3.221 -1.306 6.471 1.00 43.30 H new ATOM 0 HD12 LEU A 29 -1.614 -0.969 5.783 1.00 43.30 H new ATOM 0 HD13 LEU A 29 -1.835 -1.016 7.549 1.00 43.30 H new ATOM 0 HD21 LEU A 29 -4.534 0.500 7.539 1.00 21.53 H new ATOM 0 HD22 LEU A 29 -3.207 0.867 8.668 1.00 21.53 H new ATOM 0 HD23 LEU A 29 -3.880 2.152 7.636 1.00 21.53 H new ATOM 430 N PRO A 30 0.219 3.758 8.498 1.00 34.41 N ATOM 431 CA PRO A 30 1.499 4.351 8.940 1.00 15.13 C ATOM 432 C PRO A 30 2.729 3.789 8.195 1.00 62.11 C ATOM 433 O PRO A 30 2.807 2.594 7.903 1.00 52.52 O ATOM 434 CB PRO A 30 1.561 3.992 10.434 1.00 72.25 C ATOM 435 CG PRO A 30 0.139 3.785 10.833 1.00 72.32 C ATOM 436 CD PRO A 30 -0.542 3.190 9.630 1.00 50.14 C ATOM 0 HA PRO A 30 1.530 5.421 8.736 1.00 15.13 H new ATOM 0 HB2 PRO A 30 2.154 3.093 10.601 1.00 72.25 H new ATOM 0 HB3 PRO A 30 2.023 4.791 11.014 1.00 72.25 H new ATOM 0 HG2 PRO A 30 0.067 3.119 11.693 1.00 72.32 H new ATOM 0 HG3 PRO A 30 -0.328 4.727 11.120 1.00 72.32 H new ATOM 0 HD2 PRO A 30 -0.498 2.101 9.639 1.00 50.14 H new ATOM 0 HD3 PRO A 30 -1.596 3.466 9.586 1.00 50.14 H new ATOM 444 N ARG A 31 3.699 4.661 7.915 1.00 42.04 N ATOM 445 CA ARG A 31 4.927 4.280 7.199 1.00 4.13 C ATOM 446 C ARG A 31 5.946 3.603 8.145 1.00 21.25 C ATOM 447 O ARG A 31 7.097 3.363 7.780 1.00 53.34 O ATOM 448 CB ARG A 31 5.530 5.533 6.534 1.00 75.20 C ATOM 449 CG ARG A 31 6.716 5.269 5.606 1.00 64.32 C ATOM 450 CD ARG A 31 7.164 6.546 4.904 1.00 4.21 C ATOM 451 NE ARG A 31 8.349 6.339 4.071 1.00 43.34 N ATOM 452 CZ ARG A 31 8.615 7.026 2.994 1.00 15.33 C ATOM 453 NH1 ARG A 31 7.775 7.900 2.539 1.00 21.12 N ATOM 454 NH2 ARG A 31 9.721 6.817 2.359 1.00 50.42 N ATOM 0 H ARG A 31 3.660 5.647 8.175 1.00 42.04 H new ATOM 0 HA ARG A 31 4.678 3.549 6.430 1.00 4.13 H new ATOM 0 HB2 ARG A 31 4.748 6.035 5.964 1.00 75.20 H new ATOM 0 HB3 ARG A 31 5.847 6.223 7.316 1.00 75.20 H new ATOM 0 HG2 ARG A 31 7.546 4.857 6.181 1.00 64.32 H new ATOM 0 HG3 ARG A 31 6.440 4.521 4.863 1.00 64.32 H new ATOM 0 HD2 ARG A 31 6.349 6.922 4.285 1.00 4.21 H new ATOM 0 HD3 ARG A 31 7.377 7.312 5.650 1.00 4.21 H new ATOM 0 HE ARG A 31 9.008 5.612 4.350 1.00 43.34 H new ATOM 0 HH11 ARG A 31 6.892 8.059 3.024 1.00 21.12 H new ATOM 0 HH12 ARG A 31 7.997 8.430 1.696 1.00 21.12 H new ATOM 0 HH21 ARG A 31 10.381 6.118 2.700 1.00 50.42 H new ATOM 0 HH22 ARG A 31 9.934 7.351 1.517 1.00 50.42 H new ATOM 468 N SER A 32 5.493 3.273 9.355 1.00 63.11 N ATOM 469 CA SER A 32 6.338 2.621 10.371 1.00 11.13 C ATOM 470 C SER A 32 6.674 1.169 9.995 1.00 50.23 C ATOM 471 O SER A 32 7.595 0.568 10.558 1.00 52.21 O ATOM 472 CB SER A 32 5.635 2.644 11.736 1.00 1.45 C ATOM 473 OG SER A 32 4.379 1.983 11.675 1.00 5.33 O ATOM 0 H SER A 32 4.536 3.447 9.663 1.00 63.11 H new ATOM 0 HA SER A 32 7.272 3.181 10.423 1.00 11.13 H new ATOM 0 HB2 SER A 32 6.267 2.163 12.482 1.00 1.45 H new ATOM 0 HB3 SER A 32 5.491 3.676 12.057 1.00 1.45 H new ATOM 0 HG SER A 32 3.952 2.010 12.557 1.00 5.33 H new ATOM 479 N ALA A 33 5.921 0.605 9.054 1.00 55.42 N ATOM 480 CA ALA A 33 6.157 -0.766 8.582 1.00 2.51 C ATOM 481 C ALA A 33 7.187 -0.802 7.437 1.00 42.52 C ATOM 482 O ALA A 33 7.375 0.185 6.723 1.00 52.44 O ATOM 483 CB ALA A 33 4.839 -1.403 8.136 1.00 44.24 C ATOM 0 H ALA A 33 5.138 1.075 8.599 1.00 55.42 H new ATOM 0 HA ALA A 33 6.568 -1.340 9.412 1.00 2.51 H new ATOM 0 HB1 ALA A 33 5.025 -2.419 7.788 1.00 44.24 H new ATOM 0 HB2 ALA A 33 4.145 -1.429 8.976 1.00 44.24 H new ATOM 0 HB3 ALA A 33 4.407 -0.816 7.326 1.00 44.24 H new ATOM 753 N HIS A 53 6.080 -9.070 -1.287 1.00 40.13 N ATOM 754 CA HIS A 53 5.829 -7.919 -0.409 1.00 23.51 C ATOM 755 C HIS A 53 5.289 -8.384 0.960 1.00 71.04 C ATOM 756 O HIS A 53 4.672 -9.442 1.063 1.00 62.44 O ATOM 757 CB HIS A 53 4.849 -6.937 -1.076 1.00 62.44 C ATOM 758 CG HIS A 53 5.458 -6.133 -2.192 1.00 43.41 C ATOM 759 ND1 HIS A 53 5.601 -6.612 -3.472 1.00 35.03 N ATOM 760 CD2 HIS A 53 5.934 -4.861 -2.218 1.00 21.04 C ATOM 761 CE1 HIS A 53 6.134 -5.678 -4.237 1.00 0.54 C ATOM 762 NE2 HIS A 53 6.344 -4.603 -3.504 1.00 71.31 N ATOM 0 HA HIS A 53 6.774 -7.402 -0.242 1.00 23.51 H new ATOM 0 HB2 HIS A 53 3.999 -7.496 -1.466 1.00 62.44 H new ATOM 0 HB3 HIS A 53 4.462 -6.255 -0.319 1.00 62.44 H new ATOM 0 HD2 HIS A 53 5.981 -4.178 -1.382 1.00 21.04 H new ATOM 0 HE1 HIS A 53 6.360 -5.778 -5.288 1.00 0.54 H new ATOM 0 HE2 HIS A 53 6.744 -3.726 -3.836 1.00 71.31 H new ATOM 771 N PRO A 54 5.498 -7.581 2.023 1.00 74.44 N ATOM 772 CA PRO A 54 5.125 -7.957 3.405 1.00 10.04 C ATOM 773 C PRO A 54 3.606 -8.120 3.622 1.00 21.22 C ATOM 774 O PRO A 54 3.175 -8.873 4.498 1.00 51.00 O ATOM 775 CB PRO A 54 5.671 -6.793 4.250 1.00 13.42 C ATOM 776 CG PRO A 54 5.757 -5.645 3.302 1.00 34.14 C ATOM 777 CD PRO A 54 6.117 -6.240 1.970 1.00 73.12 C ATOM 0 HA PRO A 54 5.532 -8.933 3.668 1.00 10.04 H new ATOM 0 HB2 PRO A 54 5.010 -6.567 5.087 1.00 13.42 H new ATOM 0 HB3 PRO A 54 6.647 -7.033 4.671 1.00 13.42 H new ATOM 0 HG2 PRO A 54 4.809 -5.111 3.248 1.00 34.14 H new ATOM 0 HG3 PRO A 54 6.510 -4.926 3.626 1.00 34.14 H new ATOM 0 HD2 PRO A 54 5.724 -5.647 1.144 1.00 73.12 H new ATOM 0 HD3 PRO A 54 7.197 -6.300 1.834 1.00 73.12 H new ATOM 785 N ASN A 55 2.803 -7.417 2.819 1.00 3.15 N ATOM 786 CA ASN A 55 1.346 -7.332 3.035 1.00 20.23 C ATOM 787 C ASN A 55 1.003 -6.860 4.467 1.00 3.42 C ATOM 788 O ASN A 55 0.362 -7.576 5.238 1.00 11.25 O ATOM 789 CB ASN A 55 0.671 -8.684 2.743 1.00 31.21 C ATOM 790 CG ASN A 55 0.684 -9.052 1.267 1.00 71.35 C ATOM 791 OD1 ASN A 55 0.802 -10.216 0.906 1.00 42.33 O ATOM 792 ND2 ASN A 55 0.521 -8.070 0.401 1.00 42.32 N ATOM 0 H ASN A 55 3.134 -6.894 2.008 1.00 3.15 H new ATOM 0 HA ASN A 55 0.960 -6.588 2.339 1.00 20.23 H new ATOM 0 HB2 ASN A 55 1.176 -9.465 3.310 1.00 31.21 H new ATOM 0 HB3 ASN A 55 -0.360 -8.652 3.094 1.00 31.21 H new ATOM 0 HD21 ASN A 55 0.491 -8.271 -0.598 1.00 42.32 H new ATOM 0 HD22 ASN A 55 0.425 -7.110 0.731 1.00 42.32 H new ATOM 799 N PRO A 56 1.435 -5.633 4.834 1.00 4.24 N ATOM 800 CA PRO A 56 1.140 -5.035 6.151 1.00 64.12 C ATOM 801 C PRO A 56 -0.323 -4.581 6.266 1.00 64.31 C ATOM 802 O PRO A 56 -0.822 -4.307 7.358 1.00 1.13 O ATOM 803 CB PRO A 56 2.092 -3.837 6.214 1.00 23.13 C ATOM 804 CG PRO A 56 2.285 -3.442 4.790 1.00 23.44 C ATOM 805 CD PRO A 56 2.241 -4.720 3.993 1.00 44.11 C ATOM 0 HA PRO A 56 1.278 -5.743 6.968 1.00 64.12 H new ATOM 0 HB2 PRO A 56 1.666 -3.021 6.798 1.00 23.13 H new ATOM 0 HB3 PRO A 56 3.038 -4.106 6.684 1.00 23.13 H new ATOM 0 HG2 PRO A 56 1.504 -2.754 4.467 1.00 23.44 H new ATOM 0 HG3 PRO A 56 3.237 -2.930 4.653 1.00 23.44 H new ATOM 0 HD2 PRO A 56 1.782 -4.567 3.016 1.00 44.11 H new ATOM 0 HD3 PRO A 56 3.241 -5.116 3.817 1.00 44.11 H new ATOM 813 N CYS A 57 -0.991 -4.491 5.118 1.00 51.50 N ATOM 814 CA CYS A 57 -2.370 -3.993 5.035 1.00 23.15 C ATOM 815 C CYS A 57 -3.373 -5.130 5.279 1.00 41.00 C ATOM 816 O CYS A 57 -3.022 -6.303 5.145 1.00 33.34 O ATOM 817 CB CYS A 57 -2.614 -3.393 3.640 1.00 41.33 C ATOM 818 SG CYS A 57 -1.225 -2.393 3.003 1.00 61.31 S ATOM 0 H CYS A 57 -0.595 -4.760 4.217 1.00 51.50 H new ATOM 0 HA CYS A 57 -2.511 -3.230 5.800 1.00 23.15 H new ATOM 0 HB2 CYS A 57 -2.816 -4.203 2.939 1.00 41.33 H new ATOM 0 HB3 CYS A 57 -3.509 -2.771 3.675 1.00 41.33 H new ATOM 823 N PRO A 58 -4.621 -4.802 5.686 1.00 43.53 N ATOM 824 CA PRO A 58 -5.685 -5.803 5.895 1.00 24.04 C ATOM 825 C PRO A 58 -5.752 -6.865 4.777 1.00 64.21 C ATOM 826 O PRO A 58 -5.614 -6.537 3.595 1.00 41.01 O ATOM 827 CB PRO A 58 -6.956 -4.945 5.908 1.00 3.14 C ATOM 828 CG PRO A 58 -6.512 -3.642 6.476 1.00 10.13 C ATOM 829 CD PRO A 58 -5.092 -3.434 5.999 1.00 54.43 C ATOM 0 HA PRO A 58 -5.525 -6.385 6.803 1.00 24.04 H new ATOM 0 HB2 PRO A 58 -7.365 -4.823 4.905 1.00 3.14 H new ATOM 0 HB3 PRO A 58 -7.737 -5.400 6.517 1.00 3.14 H new ATOM 0 HG2 PRO A 58 -7.158 -2.831 6.140 1.00 10.13 H new ATOM 0 HG3 PRO A 58 -6.558 -3.656 7.565 1.00 10.13 H new ATOM 0 HD2 PRO A 58 -5.055 -2.788 5.122 1.00 54.43 H new ATOM 0 HD3 PRO A 58 -4.477 -2.965 6.767 1.00 54.43 H new ATOM 837 N PRO A 59 -5.963 -8.152 5.131 1.00 24.32 N ATOM 838 CA PRO A 59 -6.005 -9.241 4.141 1.00 63.41 C ATOM 839 C PRO A 59 -7.002 -8.958 3.002 1.00 60.24 C ATOM 840 O PRO A 59 -8.174 -8.649 3.243 1.00 32.34 O ATOM 841 CB PRO A 59 -6.439 -10.470 4.963 1.00 71.11 C ATOM 842 CG PRO A 59 -6.933 -9.928 6.268 1.00 44.13 C ATOM 843 CD PRO A 59 -6.177 -8.648 6.500 1.00 50.31 C ATOM 0 HA PRO A 59 -5.044 -9.375 3.644 1.00 63.41 H new ATOM 0 HB2 PRO A 59 -7.221 -11.029 4.449 1.00 71.11 H new ATOM 0 HB3 PRO A 59 -5.605 -11.155 5.114 1.00 71.11 H new ATOM 0 HG2 PRO A 59 -8.007 -9.746 6.233 1.00 44.13 H new ATOM 0 HG3 PRO A 59 -6.756 -10.637 7.077 1.00 44.13 H new ATOM 0 HD2 PRO A 59 -6.749 -7.942 7.103 1.00 50.31 H new ATOM 0 HD3 PRO A 59 -5.235 -8.822 7.021 1.00 50.31 H new ATOM 851 N GLY A 60 -6.536 -9.085 1.763 1.00 30.30 N ATOM 852 CA GLY A 60 -7.350 -8.716 0.609 1.00 22.12 C ATOM 853 C GLY A 60 -6.931 -7.376 0.007 1.00 32.25 C ATOM 854 O GLY A 60 -7.509 -6.924 -0.983 1.00 31.41 O ATOM 0 H GLY A 60 -5.607 -9.438 1.533 1.00 30.30 H new ATOM 0 HA2 GLY A 60 -7.272 -9.493 -0.151 1.00 22.12 H new ATOM 0 HA3 GLY A 60 -8.397 -8.666 0.907 1.00 22.12 H new ATOM 858 N TYR A 61 -5.937 -6.730 0.626 1.00 15.21 N ATOM 859 CA TYR A 61 -5.367 -5.472 0.118 1.00 13.22 C ATOM 860 C TYR A 61 -3.863 -5.616 -0.160 1.00 51.32 C ATOM 861 O TYR A 61 -3.162 -6.378 0.512 1.00 61.25 O ATOM 862 CB TYR A 61 -5.601 -4.330 1.121 1.00 32.13 C ATOM 863 CG TYR A 61 -7.058 -3.921 1.255 1.00 12.23 C ATOM 864 CD1 TYR A 61 -7.942 -4.653 2.043 1.00 33.34 C ATOM 865 CD2 TYR A 61 -7.550 -2.802 0.588 1.00 70.52 C ATOM 866 CE1 TYR A 61 -9.268 -4.283 2.159 1.00 21.11 C ATOM 867 CE2 TYR A 61 -8.874 -2.428 0.699 1.00 45.31 C ATOM 868 CZ TYR A 61 -9.728 -3.170 1.487 1.00 52.54 C ATOM 869 OH TYR A 61 -11.050 -2.800 1.596 1.00 25.20 O ATOM 0 H TYR A 61 -5.505 -7.060 1.489 1.00 15.21 H new ATOM 0 HA TYR A 61 -5.871 -5.236 -0.819 1.00 13.22 H new ATOM 0 HB2 TYR A 61 -5.228 -4.635 2.098 1.00 32.13 H new ATOM 0 HB3 TYR A 61 -5.017 -3.463 0.813 1.00 32.13 H new ATOM 0 HD1 TYR A 61 -7.585 -5.524 2.572 1.00 33.34 H new ATOM 0 HD2 TYR A 61 -6.883 -2.216 -0.027 1.00 70.52 H new ATOM 0 HE1 TYR A 61 -9.941 -4.863 2.773 1.00 21.11 H new ATOM 0 HE2 TYR A 61 -9.239 -1.559 0.172 1.00 45.31 H new ATOM 0 HH TYR A 61 -11.209 -1.994 1.061 1.00 25.20 H new ATOM 879 N GLU A 62 -3.372 -4.878 -1.149 1.00 71.35 N ATOM 880 CA GLU A 62 -1.953 -4.916 -1.519 1.00 63.52 C ATOM 881 C GLU A 62 -1.312 -3.517 -1.430 1.00 42.32 C ATOM 882 O GLU A 62 -2.004 -2.498 -1.509 1.00 5.13 O ATOM 883 CB GLU A 62 -1.792 -5.479 -2.943 1.00 32.24 C ATOM 884 CG GLU A 62 -2.423 -4.614 -4.034 1.00 71.11 C ATOM 885 CD GLU A 62 -2.169 -5.155 -5.435 1.00 64.02 C ATOM 886 OE1 GLU A 62 -1.056 -4.947 -5.965 1.00 23.45 O ATOM 887 OE2 GLU A 62 -3.078 -5.784 -6.010 1.00 64.44 O ATOM 0 H GLU A 62 -3.935 -4.242 -1.714 1.00 71.35 H new ATOM 0 HA GLU A 62 -1.440 -5.568 -0.813 1.00 63.52 H new ATOM 0 HB2 GLU A 62 -0.730 -5.596 -3.157 1.00 32.24 H new ATOM 0 HB3 GLU A 62 -2.237 -6.473 -2.981 1.00 32.24 H new ATOM 0 HG2 GLU A 62 -3.498 -4.549 -3.864 1.00 71.11 H new ATOM 0 HG3 GLU A 62 -2.027 -3.601 -3.963 1.00 71.11 H new ATOM 894 N PRO A 63 0.023 -3.448 -1.237 1.00 11.21 N ATOM 895 CA PRO A 63 0.754 -2.172 -1.227 1.00 23.53 C ATOM 896 C PRO A 63 1.085 -1.669 -2.646 1.00 71.32 C ATOM 897 O PRO A 63 1.620 -2.410 -3.472 1.00 33.33 O ATOM 898 CB PRO A 63 2.028 -2.524 -0.454 1.00 45.33 C ATOM 899 CG PRO A 63 2.276 -3.965 -0.764 1.00 2.14 C ATOM 900 CD PRO A 63 0.923 -4.600 -1.002 1.00 50.23 C ATOM 0 HA PRO A 63 0.176 -1.361 -0.783 1.00 23.53 H new ATOM 0 HB2 PRO A 63 2.866 -1.902 -0.768 1.00 45.33 H new ATOM 0 HB3 PRO A 63 1.898 -2.366 0.617 1.00 45.33 H new ATOM 0 HG2 PRO A 63 2.911 -4.067 -1.644 1.00 2.14 H new ATOM 0 HG3 PRO A 63 2.793 -4.455 0.061 1.00 2.14 H new ATOM 0 HD2 PRO A 63 0.943 -5.272 -1.860 1.00 50.23 H new ATOM 0 HD3 PRO A 63 0.602 -5.189 -0.143 1.00 50.23 H new ATOM 908 N ASP A 64 0.774 -0.404 -2.915 1.00 33.13 N ATOM 909 CA ASP A 64 0.987 0.184 -4.248 1.00 23.52 C ATOM 910 C ASP A 64 2.409 0.760 -4.384 1.00 5.24 C ATOM 911 O ASP A 64 2.739 1.768 -3.746 1.00 4.31 O ATOM 912 CB ASP A 64 -0.067 1.280 -4.495 1.00 74.42 C ATOM 913 CG ASP A 64 0.052 1.938 -5.866 1.00 30.32 C ATOM 914 OD1 ASP A 64 -0.079 1.226 -6.884 1.00 31.12 O ATOM 915 OD2 ASP A 64 0.226 3.179 -5.931 1.00 31.51 O ATOM 0 H ASP A 64 0.373 0.239 -2.232 1.00 33.13 H new ATOM 0 HA ASP A 64 0.879 -0.600 -4.998 1.00 23.52 H new ATOM 0 HB2 ASP A 64 -1.062 0.846 -4.394 1.00 74.42 H new ATOM 0 HB3 ASP A 64 0.027 2.045 -3.724 1.00 74.42 H new ATOM 920 N ASP A 65 3.256 0.118 -5.199 1.00 53.21 N ATOM 921 CA ASP A 65 4.611 0.629 -5.435 1.00 43.41 C ATOM 922 C ASP A 65 4.580 1.719 -6.520 1.00 44.23 C ATOM 923 O ASP A 65 4.461 1.420 -7.712 1.00 54.33 O ATOM 924 CB ASP A 65 5.539 -0.505 -5.903 1.00 43.03 C ATOM 925 CG ASP A 65 5.500 -1.739 -5.017 1.00 72.52 C ATOM 926 OD1 ASP A 65 5.999 -1.681 -3.876 1.00 1.45 O ATOM 927 OD2 ASP A 65 4.998 -2.790 -5.476 1.00 23.22 O ATOM 0 H ASP A 65 3.032 -0.743 -5.699 1.00 53.21 H new ATOM 0 HA ASP A 65 4.986 1.044 -4.500 1.00 43.41 H new ATOM 0 HB2 ASP A 65 5.264 -0.790 -6.918 1.00 43.03 H new ATOM 0 HB3 ASP A 65 6.562 -0.131 -5.943 1.00 43.03 H new