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 -145:sc= -1.08 (180deg=-5.61!) USER MOD Single : A 18 LYS NZ :NH3+ -128:sc= -0.174 (180deg=-0.9) USER MOD Single : A 21 ASN : amide:sc= 1.09 K(o=1.1,f=-7.8!) USER MOD Single : A 22 HIS : no HE2:sc= 0.521 K(o=0.52,f=-1.7!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -109:sc= 1.69 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= 0.214 K(o=0.21,f=-0.78) USER MOD Single : A 55 ASN : amide:sc= -0.0211 K(o=-0.021,f=-1.9!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -2.260 10.263 -4.965 1.00 32.10 N ATOM 148 CA GLU A 11 -3.295 9.536 -4.221 1.00 44.43 C ATOM 149 C GLU A 11 -2.740 8.884 -2.947 1.00 24.25 C ATOM 150 O GLU A 11 -3.501 8.434 -2.098 1.00 1.01 O ATOM 151 CB GLU A 11 -3.928 8.455 -5.109 1.00 60.12 C ATOM 152 CG GLU A 11 -4.525 8.990 -6.405 1.00 21.11 C ATOM 153 CD GLU A 11 -5.143 7.896 -7.261 1.00 12.42 C ATOM 154 OE1 GLU A 11 -4.417 6.958 -7.650 1.00 44.41 O ATOM 155 OE2 GLU A 11 -6.362 7.963 -7.539 1.00 43.14 O ATOM 0 HA GLU A 11 -4.049 10.266 -3.927 1.00 44.43 H new ATOM 0 HB2 GLU A 11 -3.171 7.708 -5.350 1.00 60.12 H new ATOM 0 HB3 GLU A 11 -4.709 7.946 -4.544 1.00 60.12 H new ATOM 0 HG2 GLU A 11 -5.285 9.735 -6.170 1.00 21.11 H new ATOM 0 HG3 GLU A 11 -3.748 9.497 -6.976 1.00 21.11 H new ATOM 162 N ALA A 12 -1.418 8.830 -2.820 1.00 20.11 N ATOM 163 CA ALA A 12 -0.781 8.162 -1.679 1.00 1.30 C ATOM 164 C ALA A 12 -0.561 9.117 -0.495 1.00 63.44 C ATOM 165 O ALA A 12 -0.618 10.340 -0.640 1.00 72.11 O ATOM 166 CB ALA A 12 0.546 7.543 -2.110 1.00 54.11 C ATOM 0 H ALA A 12 -0.764 9.238 -3.488 1.00 20.11 H new ATOM 0 HA ALA A 12 -1.458 7.377 -1.340 1.00 1.30 H new ATOM 0 HB1 ALA A 12 1.011 7.050 -1.257 1.00 54.11 H new ATOM 0 HB2 ALA A 12 0.367 6.812 -2.899 1.00 54.11 H new ATOM 0 HB3 ALA A 12 1.208 8.325 -2.483 1.00 54.11 H new ATOM 172 N CYS A 13 -0.307 8.543 0.679 1.00 1.12 N ATOM 173 CA CYS A 13 0.000 9.325 1.883 1.00 44.44 C ATOM 174 C CYS A 13 1.514 9.340 2.129 1.00 32.52 C ATOM 175 O CYS A 13 2.172 8.307 2.027 1.00 1.30 O ATOM 176 CB CYS A 13 -0.717 8.728 3.104 1.00 41.44 C ATOM 177 SG CYS A 13 -2.538 8.669 2.956 1.00 62.50 S ATOM 0 H CYS A 13 -0.307 7.534 0.826 1.00 1.12 H new ATOM 0 HA CYS A 13 -0.349 10.347 1.732 1.00 44.44 H new ATOM 0 HB2 CYS A 13 -0.345 7.717 3.270 1.00 41.44 H new ATOM 0 HB3 CYS A 13 -0.455 9.313 3.986 1.00 41.44 H new ATOM 182 N LYS A 14 2.065 10.505 2.466 1.00 4.43 N ATOM 183 CA LYS A 14 3.514 10.639 2.658 1.00 54.13 C ATOM 184 C LYS A 14 3.960 10.046 4.003 1.00 4.13 C ATOM 185 O LYS A 14 3.340 10.289 5.038 1.00 15.44 O ATOM 186 CB LYS A 14 3.939 12.113 2.564 1.00 51.24 C ATOM 187 CG LYS A 14 5.444 12.326 2.734 1.00 70.01 C ATOM 188 CD LYS A 14 5.849 13.784 2.525 1.00 10.41 C ATOM 189 CE LYS A 14 7.350 13.978 2.701 1.00 41.03 C ATOM 190 NZ LYS A 14 7.760 15.385 2.454 1.00 1.41 N ATOM 0 H LYS A 14 1.537 11.366 2.612 1.00 4.43 H new ATOM 0 HA LYS A 14 4.003 10.078 1.862 1.00 54.13 H new ATOM 0 HB2 LYS A 14 3.631 12.511 1.597 1.00 51.24 H new ATOM 0 HB3 LYS A 14 3.411 12.685 3.327 1.00 51.24 H new ATOM 0 HG2 LYS A 14 5.744 12.007 3.732 1.00 70.01 H new ATOM 0 HG3 LYS A 14 5.981 11.697 2.024 1.00 70.01 H new ATOM 0 HD2 LYS A 14 5.554 14.105 1.526 1.00 10.41 H new ATOM 0 HD3 LYS A 14 5.314 14.416 3.233 1.00 10.41 H new ATOM 0 HE2 LYS A 14 7.637 13.688 3.712 1.00 41.03 H new ATOM 0 HE3 LYS A 14 7.884 13.319 2.017 1.00 41.03 H new ATOM 0 HZ1 LYS A 14 8.788 15.475 2.584 1.00 1.41 H new ATOM 0 HZ2 LYS A 14 7.509 15.654 1.481 1.00 1.41 H new ATOM 0 HZ3 LYS A 14 7.270 16.012 3.124 1.00 1.41 H new ATOM 204 N GLY A 15 5.029 9.248 3.972 1.00 64.02 N ATOM 205 CA GLY A 15 5.526 8.603 5.186 1.00 63.53 C ATOM 206 C GLY A 15 4.693 7.395 5.602 1.00 1.30 C ATOM 207 O GLY A 15 5.022 6.703 6.565 1.00 3.24 O ATOM 0 H GLY A 15 5.562 9.035 3.129 1.00 64.02 H new ATOM 0 HA2 GLY A 15 6.558 8.289 5.028 1.00 63.53 H new ATOM 0 HA3 GLY A 15 5.535 9.329 5.999 1.00 63.53 H new ATOM 211 N GLU A 16 3.612 7.142 4.868 1.00 15.14 N ATOM 212 CA GLU A 16 2.701 6.025 5.144 1.00 45.34 C ATOM 213 C GLU A 16 2.469 5.198 3.874 1.00 24.11 C ATOM 214 O GLU A 16 2.722 5.664 2.761 1.00 33.31 O ATOM 215 CB GLU A 16 1.362 6.552 5.687 1.00 40.44 C ATOM 216 CG GLU A 16 1.487 7.302 7.011 1.00 34.13 C ATOM 217 CD GLU A 16 0.166 7.885 7.492 1.00 33.41 C ATOM 218 OE1 GLU A 16 -0.152 9.034 7.113 1.00 15.22 O ATOM 219 OE2 GLU A 16 -0.556 7.200 8.246 1.00 61.33 O ATOM 0 H GLU A 16 3.339 7.705 4.062 1.00 15.14 H new ATOM 0 HA GLU A 16 3.157 5.383 5.898 1.00 45.34 H new ATOM 0 HB2 GLU A 16 0.915 7.214 4.946 1.00 40.44 H new ATOM 0 HB3 GLU A 16 0.678 5.713 5.818 1.00 40.44 H new ATOM 0 HG2 GLU A 16 1.877 6.624 7.771 1.00 34.13 H new ATOM 0 HG3 GLU A 16 2.214 8.107 6.899 1.00 34.13 H new ATOM 226 N MET A 17 1.994 3.970 4.038 1.00 10.21 N ATOM 227 CA MET A 17 1.795 3.065 2.902 1.00 43.15 C ATOM 228 C MET A 17 0.376 3.180 2.328 1.00 23.42 C ATOM 229 O MET A 17 -0.605 3.215 3.069 1.00 73.51 O ATOM 230 CB MET A 17 2.049 1.617 3.330 1.00 61.34 C ATOM 231 CG MET A 17 3.411 1.388 3.969 1.00 1.32 C ATOM 232 SD MET A 17 3.672 -0.339 4.410 1.00 22.03 S ATOM 233 CE MET A 17 2.123 -0.710 5.237 1.00 54.23 C ATOM 0 H MET A 17 1.738 3.574 4.943 1.00 10.21 H new ATOM 0 HA MET A 17 2.505 3.354 2.127 1.00 43.15 H new ATOM 0 HB2 MET A 17 1.274 1.316 4.035 1.00 61.34 H new ATOM 0 HB3 MET A 17 1.955 0.970 2.458 1.00 61.34 H new ATOM 0 HG2 MET A 17 4.193 1.708 3.280 1.00 1.32 H new ATOM 0 HG3 MET A 17 3.501 2.007 4.862 1.00 1.32 H new ATOM 0 HE1 MET A 17 2.305 -1.407 6.055 1.00 54.23 H new ATOM 0 HE2 MET A 17 1.692 0.210 5.633 1.00 54.23 H new ATOM 0 HE3 MET A 17 1.429 -1.159 4.526 1.00 54.23 H new ATOM 243 N LYS A 18 0.281 3.224 1.001 1.00 44.33 N ATOM 244 CA LYS A 18 -1.012 3.252 0.315 1.00 11.23 C ATOM 245 C LYS A 18 -1.477 1.823 -0.020 1.00 3.32 C ATOM 246 O LYS A 18 -0.920 1.160 -0.900 1.00 50.30 O ATOM 247 CB LYS A 18 -0.915 4.103 -0.964 1.00 5.01 C ATOM 248 CG LYS A 18 -2.207 4.150 -1.782 1.00 52.23 C ATOM 249 CD LYS A 18 -2.017 4.901 -3.100 1.00 62.51 C ATOM 250 CE LYS A 18 -3.167 4.658 -4.076 1.00 32.44 C ATOM 251 NZ LYS A 18 -2.791 5.009 -5.474 1.00 3.45 N ATOM 0 H LYS A 18 1.087 3.241 0.376 1.00 44.33 H new ATOM 0 HA LYS A 18 -1.749 3.703 0.979 1.00 11.23 H new ATOM 0 HB2 LYS A 18 -0.633 5.120 -0.691 1.00 5.01 H new ATOM 0 HB3 LYS A 18 -0.115 3.708 -1.590 1.00 5.01 H new ATOM 0 HG2 LYS A 18 -2.544 3.134 -1.988 1.00 52.23 H new ATOM 0 HG3 LYS A 18 -2.990 4.633 -1.198 1.00 52.23 H new ATOM 0 HD2 LYS A 18 -1.934 5.969 -2.898 1.00 62.51 H new ATOM 0 HD3 LYS A 18 -1.080 4.590 -3.561 1.00 62.51 H new ATOM 0 HE2 LYS A 18 -3.465 3.611 -4.032 1.00 32.44 H new ATOM 0 HE3 LYS A 18 -4.032 5.249 -3.773 1.00 32.44 H new ATOM 0 HZ1 LYS A 18 -3.503 5.653 -5.874 1.00 3.45 H new ATOM 0 HZ2 LYS A 18 -1.862 5.476 -5.477 1.00 3.45 H new ATOM 0 HZ3 LYS A 18 -2.745 4.144 -6.049 1.00 3.45 H new ATOM 265 N CYS A 19 -2.494 1.356 0.698 1.00 74.14 N ATOM 266 CA CYS A 19 -3.065 0.020 0.483 1.00 5.02 C ATOM 267 C CYS A 19 -4.415 0.125 -0.228 1.00 32.12 C ATOM 268 O CYS A 19 -5.394 0.602 0.345 1.00 12.12 O ATOM 269 CB CYS A 19 -3.250 -0.714 1.817 1.00 53.10 C ATOM 270 SG CYS A 19 -1.720 -0.915 2.788 1.00 35.14 S ATOM 0 H CYS A 19 -2.947 1.886 1.443 1.00 74.14 H new ATOM 0 HA CYS A 19 -2.371 -0.544 -0.140 1.00 5.02 H new ATOM 0 HB2 CYS A 19 -3.978 -0.170 2.419 1.00 53.10 H new ATOM 0 HB3 CYS A 19 -3.672 -1.699 1.620 1.00 53.10 H new ATOM 275 N ILE A 20 -4.460 -0.316 -1.479 1.00 53.53 N ATOM 276 CA ILE A 20 -5.676 -0.228 -2.294 1.00 52.50 C ATOM 277 C ILE A 20 -5.984 -1.561 -2.978 1.00 61.33 C ATOM 278 O ILE A 20 -5.129 -2.437 -3.073 1.00 23.30 O ATOM 279 CB ILE A 20 -5.567 0.864 -3.392 1.00 65.43 C ATOM 280 CG1 ILE A 20 -4.414 0.540 -4.364 1.00 0.03 C ATOM 281 CG2 ILE A 20 -5.376 2.245 -2.764 1.00 21.25 C ATOM 282 CD1 ILE A 20 -4.333 1.466 -5.560 1.00 50.51 C ATOM 0 H ILE A 20 -3.666 -0.741 -1.958 1.00 53.53 H new ATOM 0 HA ILE A 20 -6.479 0.034 -1.605 1.00 52.50 H new ATOM 0 HB ILE A 20 -6.498 0.876 -3.958 1.00 65.43 H new ATOM 0 HG12 ILE A 20 -3.471 0.585 -3.819 1.00 0.03 H new ATOM 0 HG13 ILE A 20 -4.529 -0.484 -4.719 1.00 0.03 H new ATOM 0 HG21 ILE A 20 -5.302 2.995 -3.551 1.00 21.25 H new ATOM 0 HG22 ILE A 20 -6.227 2.474 -2.123 1.00 21.25 H new ATOM 0 HG23 ILE A 20 -4.462 2.251 -2.170 1.00 21.25 H new ATOM 0 HD11 ILE A 20 -3.496 1.170 -6.193 1.00 50.51 H new ATOM 0 HD12 ILE A 20 -5.260 1.405 -6.131 1.00 50.51 H new ATOM 0 HD13 ILE A 20 -4.185 2.490 -5.218 1.00 50.51 H new ATOM 294 N ASN A 21 -7.216 -1.716 -3.438 1.00 12.02 N ATOM 295 CA ASN A 21 -7.587 -2.872 -4.254 1.00 43.12 C ATOM 296 C ASN A 21 -8.205 -2.414 -5.579 1.00 24.10 C ATOM 297 O ASN A 21 -8.728 -1.306 -5.681 1.00 64.03 O ATOM 298 CB ASN A 21 -8.540 -3.798 -3.488 1.00 3.23 C ATOM 299 CG ASN A 21 -9.809 -3.112 -3.010 1.00 3.24 C ATOM 300 OD1 ASN A 21 -10.338 -2.217 -3.656 1.00 34.42 O ATOM 301 ND2 ASN A 21 -10.306 -3.531 -1.865 1.00 52.10 N ATOM 0 H ASN A 21 -7.977 -1.060 -3.263 1.00 12.02 H new ATOM 0 HA ASN A 21 -6.684 -3.440 -4.479 1.00 43.12 H new ATOM 0 HB2 ASN A 21 -8.811 -4.636 -4.130 1.00 3.23 H new ATOM 0 HB3 ASN A 21 -8.015 -4.212 -2.627 1.00 3.23 H new ATOM 0 HD21 ASN A 21 -11.156 -3.107 -1.492 1.00 52.10 H new ATOM 0 HD22 ASN A 21 -9.841 -4.279 -1.351 1.00 52.10 H new ATOM 308 N HIS A 22 -8.150 -3.271 -6.590 1.00 73.01 N ATOM 309 CA HIS A 22 -8.704 -2.950 -7.908 1.00 41.42 C ATOM 310 C HIS A 22 -10.227 -2.712 -7.858 1.00 31.24 C ATOM 311 O HIS A 22 -10.828 -2.283 -8.843 1.00 42.54 O ATOM 312 CB HIS A 22 -8.353 -4.054 -8.914 1.00 74.54 C ATOM 313 CG HIS A 22 -6.955 -3.942 -9.458 1.00 72.44 C ATOM 314 ND1 HIS A 22 -5.828 -4.328 -8.760 1.00 44.50 N ATOM 315 CD2 HIS A 22 -6.507 -3.452 -10.639 1.00 13.20 C ATOM 316 CE1 HIS A 22 -4.754 -4.077 -9.486 1.00 14.31 C ATOM 317 NE2 HIS A 22 -5.138 -3.546 -10.630 1.00 43.01 N ATOM 0 H HIS A 22 -7.727 -4.197 -6.527 1.00 73.01 H new ATOM 0 HA HIS A 22 -8.250 -2.015 -8.237 1.00 41.42 H new ATOM 0 HB2 HIS A 22 -8.471 -5.025 -8.433 1.00 74.54 H new ATOM 0 HB3 HIS A 22 -9.061 -4.020 -9.742 1.00 74.54 H new ATOM 0 HD1 HIS A 22 -5.825 -4.743 -7.828 1.00 44.50 H new ATOM 0 HD2 HIS A 22 -7.116 -3.060 -11.440 1.00 13.20 H new ATOM 0 HE1 HIS A 22 -3.733 -4.273 -9.192 1.00 14.31 H new ATOM 326 N TYR A 23 -10.845 -2.995 -6.712 1.00 32.02 N ATOM 327 CA TYR A 23 -12.277 -2.744 -6.516 1.00 61.40 C ATOM 328 C TYR A 23 -12.565 -1.260 -6.211 1.00 34.21 C ATOM 329 O TYR A 23 -13.694 -0.794 -6.383 1.00 24.13 O ATOM 330 CB TYR A 23 -12.822 -3.644 -5.399 1.00 15.34 C ATOM 331 CG TYR A 23 -12.868 -5.109 -5.788 1.00 63.31 C ATOM 332 CD1 TYR A 23 -11.701 -5.796 -6.100 1.00 2.02 C ATOM 333 CD2 TYR A 23 -14.075 -5.801 -5.858 1.00 35.21 C ATOM 334 CE1 TYR A 23 -11.731 -7.123 -6.471 1.00 60.32 C ATOM 335 CE2 TYR A 23 -14.111 -7.133 -6.225 1.00 3.11 C ATOM 336 CZ TYR A 23 -12.939 -7.789 -6.532 1.00 42.44 C ATOM 337 OH TYR A 23 -12.975 -9.113 -6.908 1.00 64.31 O ATOM 0 H TYR A 23 -10.377 -3.400 -5.901 1.00 32.02 H new ATOM 0 HA TYR A 23 -12.788 -2.985 -7.448 1.00 61.40 H new ATOM 0 HB2 TYR A 23 -12.200 -3.529 -4.511 1.00 15.34 H new ATOM 0 HB3 TYR A 23 -13.825 -3.313 -5.130 1.00 15.34 H new ATOM 0 HD1 TYR A 23 -10.753 -5.281 -6.051 1.00 2.02 H new ATOM 0 HD2 TYR A 23 -14.996 -5.289 -5.622 1.00 35.21 H new ATOM 0 HE1 TYR A 23 -10.814 -7.640 -6.713 1.00 60.32 H new ATOM 0 HE2 TYR A 23 -15.054 -7.657 -6.271 1.00 3.11 H new ATOM 0 HH TYR A 23 -13.902 -9.431 -6.898 1.00 64.31 H new ATOM 347 N GLY A 24 -11.545 -0.521 -5.764 1.00 54.52 N ATOM 348 CA GLY A 24 -11.699 0.918 -5.526 1.00 32.20 C ATOM 349 C GLY A 24 -11.559 1.330 -4.062 1.00 1.12 C ATOM 350 O GLY A 24 -11.754 2.498 -3.717 1.00 72.00 O ATOM 0 H GLY A 24 -10.615 -0.889 -5.562 1.00 54.52 H new ATOM 0 HA2 GLY A 24 -10.955 1.454 -6.115 1.00 32.20 H new ATOM 0 HA3 GLY A 24 -12.678 1.232 -5.888 1.00 32.20 H new ATOM 354 N GLY A 25 -11.231 0.378 -3.193 1.00 24.31 N ATOM 355 CA GLY A 25 -11.017 0.690 -1.782 1.00 33.32 C ATOM 356 C GLY A 25 -9.653 1.334 -1.518 1.00 2.55 C ATOM 357 O GLY A 25 -8.624 0.835 -1.981 1.00 10.21 O ATOM 0 H GLY A 25 -11.109 -0.605 -3.436 1.00 24.31 H new ATOM 0 HA2 GLY A 25 -11.804 1.362 -1.440 1.00 33.32 H new ATOM 0 HA3 GLY A 25 -11.102 -0.225 -1.195 1.00 33.32 H new ATOM 361 N TYR A 26 -9.645 2.437 -0.768 1.00 23.54 N ATOM 362 CA TYR A 26 -8.410 3.187 -0.484 1.00 71.25 C ATOM 363 C TYR A 26 -8.086 3.229 1.018 1.00 13.41 C ATOM 364 O TYR A 26 -8.922 3.609 1.837 1.00 33.15 O ATOM 365 CB TYR A 26 -8.534 4.617 -1.037 1.00 41.41 C ATOM 366 CG TYR A 26 -7.425 5.558 -0.591 1.00 14.13 C ATOM 367 CD1 TYR A 26 -6.174 5.525 -1.197 1.00 52.43 C ATOM 368 CD2 TYR A 26 -7.630 6.471 0.442 1.00 22.13 C ATOM 369 CE1 TYR A 26 -5.164 6.376 -0.792 1.00 31.32 C ATOM 370 CE2 TYR A 26 -6.624 7.325 0.851 1.00 5.12 C ATOM 371 CZ TYR A 26 -5.393 7.272 0.234 1.00 31.24 C ATOM 372 OH TYR A 26 -4.387 8.124 0.637 1.00 73.24 O ATOM 0 H TYR A 26 -10.482 2.836 -0.342 1.00 23.54 H new ATOM 0 HA TYR A 26 -7.588 2.668 -0.977 1.00 71.25 H new ATOM 0 HB2 TYR A 26 -8.542 4.574 -2.126 1.00 41.41 H new ATOM 0 HB3 TYR A 26 -9.493 5.032 -0.728 1.00 41.41 H new ATOM 0 HD1 TYR A 26 -5.989 4.823 -1.997 1.00 52.43 H new ATOM 0 HD2 TYR A 26 -8.592 6.512 0.931 1.00 22.13 H new ATOM 0 HE1 TYR A 26 -4.199 6.341 -1.276 1.00 31.32 H new ATOM 0 HE2 TYR A 26 -6.801 8.030 1.650 1.00 5.12 H new ATOM 0 HH TYR A 26 -4.065 7.855 1.523 1.00 73.24 H new ATOM 382 N LEU A 27 -6.857 2.843 1.367 1.00 24.34 N ATOM 383 CA LEU A 27 -6.374 2.900 2.755 1.00 75.52 C ATOM 384 C LEU A 27 -4.923 3.407 2.831 1.00 35.13 C ATOM 385 O LEU A 27 -4.129 3.184 1.920 1.00 30.24 O ATOM 386 CB LEU A 27 -6.448 1.507 3.410 1.00 31.35 C ATOM 387 CG LEU A 27 -7.861 0.970 3.685 1.00 11.43 C ATOM 388 CD1 LEU A 27 -7.801 -0.472 4.183 1.00 43.12 C ATOM 389 CD2 LEU A 27 -8.585 1.861 4.696 1.00 41.02 C ATOM 0 H LEU A 27 -6.170 2.484 0.704 1.00 24.34 H new ATOM 0 HA LEU A 27 -7.019 3.598 3.289 1.00 75.52 H new ATOM 0 HB2 LEU A 27 -5.929 0.796 2.767 1.00 31.35 H new ATOM 0 HB3 LEU A 27 -5.903 1.541 4.353 1.00 31.35 H new ATOM 0 HG LEU A 27 -8.422 0.984 2.751 1.00 11.43 H new ATOM 0 HD11 LEU A 27 -8.812 -0.834 4.372 1.00 43.12 H new ATOM 0 HD12 LEU A 27 -7.327 -1.098 3.428 1.00 43.12 H new ATOM 0 HD13 LEU A 27 -7.222 -0.515 5.105 1.00 43.12 H new ATOM 0 HD21 LEU A 27 -9.584 1.466 4.879 1.00 41.02 H new ATOM 0 HD22 LEU A 27 -8.025 1.880 5.631 1.00 41.02 H new ATOM 0 HD23 LEU A 27 -8.662 2.873 4.299 1.00 41.02 H new ATOM 401 N CYS A 28 -4.589 4.098 3.919 1.00 53.30 N ATOM 402 CA CYS A 28 -3.187 4.426 4.235 1.00 72.20 C ATOM 403 C CYS A 28 -2.799 3.813 5.586 1.00 44.21 C ATOM 404 O CYS A 28 -3.361 4.168 6.622 1.00 1.13 O ATOM 405 CB CYS A 28 -2.942 5.944 4.249 1.00 72.42 C ATOM 406 SG CYS A 28 -2.941 6.711 2.593 1.00 41.14 S ATOM 0 H CYS A 28 -5.264 4.444 4.600 1.00 53.30 H new ATOM 0 HA CYS A 28 -2.561 4.002 3.450 1.00 72.20 H new ATOM 0 HB2 CYS A 28 -3.710 6.420 4.858 1.00 72.42 H new ATOM 0 HB3 CYS A 28 -1.985 6.143 4.731 1.00 72.42 H new ATOM 411 N LEU A 29 -1.848 2.881 5.567 1.00 41.32 N ATOM 412 CA LEU A 29 -1.458 2.129 6.772 1.00 33.01 C ATOM 413 C LEU A 29 -0.047 2.516 7.258 1.00 43.04 C ATOM 414 O LEU A 29 0.764 3.030 6.483 1.00 14.03 O ATOM 415 CB LEU A 29 -1.516 0.618 6.479 1.00 41.34 C ATOM 416 CG LEU A 29 -2.887 0.089 6.023 1.00 21.21 C ATOM 417 CD1 LEU A 29 -2.850 -1.428 5.860 1.00 54.14 C ATOM 418 CD2 LEU A 29 -3.984 0.504 7.000 1.00 34.45 C ATOM 0 H LEU A 29 -1.327 2.623 4.729 1.00 41.32 H new ATOM 0 HA LEU A 29 -2.160 2.381 7.567 1.00 33.01 H new ATOM 0 HB2 LEU A 29 -0.781 0.385 5.709 1.00 41.34 H new ATOM 0 HB3 LEU A 29 -1.217 0.079 7.378 1.00 41.34 H new ATOM 0 HG LEU A 29 -3.117 0.531 5.054 1.00 21.21 H new ATOM 0 HD11 LEU A 29 -3.829 -1.783 5.537 1.00 54.14 H new ATOM 0 HD12 LEU A 29 -2.102 -1.696 5.113 1.00 54.14 H new ATOM 0 HD13 LEU A 29 -2.593 -1.890 6.813 1.00 54.14 H new ATOM 0 HD21 LEU A 29 -4.943 0.118 6.655 1.00 34.45 H new ATOM 0 HD22 LEU A 29 -3.764 0.099 7.988 1.00 34.45 H new ATOM 0 HD23 LEU A 29 -4.029 1.592 7.055 1.00 34.45 H new ATOM 430 N PRO A 30 0.266 2.272 8.552 1.00 33.11 N ATOM 431 CA PRO A 30 1.588 2.584 9.127 1.00 62.32 C ATOM 432 C PRO A 30 2.753 1.928 8.356 1.00 21.41 C ATOM 433 O PRO A 30 2.681 0.763 7.959 1.00 12.24 O ATOM 434 CB PRO A 30 1.508 2.039 10.568 1.00 12.43 C ATOM 435 CG PRO A 30 0.320 1.134 10.581 1.00 12.12 C ATOM 436 CD PRO A 30 -0.636 1.691 9.563 1.00 74.23 C ATOM 0 HA PRO A 30 1.797 3.653 9.079 1.00 62.32 H new ATOM 0 HB2 PRO A 30 2.417 1.499 10.836 1.00 12.43 H new ATOM 0 HB3 PRO A 30 1.394 2.848 11.289 1.00 12.43 H new ATOM 0 HG2 PRO A 30 0.605 0.112 10.331 1.00 12.12 H new ATOM 0 HG3 PRO A 30 -0.137 1.104 11.570 1.00 12.12 H new ATOM 0 HD2 PRO A 30 -1.273 0.915 9.139 1.00 74.23 H new ATOM 0 HD3 PRO A 30 -1.296 2.443 9.996 1.00 74.23 H new ATOM 444 N ARG A 31 3.836 2.683 8.187 1.00 12.25 N ATOM 445 CA ARG A 31 4.984 2.258 7.372 1.00 25.21 C ATOM 446 C ARG A 31 5.958 1.361 8.173 1.00 21.34 C ATOM 447 O ARG A 31 7.073 1.090 7.733 1.00 21.35 O ATOM 448 CB ARG A 31 5.702 3.511 6.845 1.00 41.54 C ATOM 449 CG ARG A 31 6.758 3.247 5.777 1.00 60.11 C ATOM 450 CD ARG A 31 7.427 4.544 5.332 1.00 11.22 C ATOM 451 NE ARG A 31 8.400 4.330 4.264 1.00 44.33 N ATOM 452 CZ ARG A 31 9.589 4.867 4.233 1.00 61.21 C ATOM 453 NH1 ARG A 31 9.987 5.642 5.192 1.00 24.01 N ATOM 454 NH2 ARG A 31 10.374 4.636 3.231 1.00 13.43 N ATOM 0 H ARG A 31 3.948 3.605 8.608 1.00 12.25 H new ATOM 0 HA ARG A 31 4.622 1.658 6.537 1.00 25.21 H new ATOM 0 HB2 ARG A 31 4.957 4.194 6.437 1.00 41.54 H new ATOM 0 HB3 ARG A 31 6.175 4.020 7.684 1.00 41.54 H new ATOM 0 HG2 ARG A 31 7.510 2.562 6.167 1.00 60.11 H new ATOM 0 HG3 ARG A 31 6.297 2.759 4.918 1.00 60.11 H new ATOM 0 HD2 ARG A 31 6.665 5.244 4.991 1.00 11.22 H new ATOM 0 HD3 ARG A 31 7.924 5.005 6.186 1.00 11.22 H new ATOM 0 HE ARG A 31 8.132 3.720 3.491 1.00 44.33 H new ATOM 0 HH11 ARG A 31 9.369 5.837 5.980 1.00 24.01 H new ATOM 0 HH12 ARG A 31 10.918 6.057 5.159 1.00 24.01 H new ATOM 0 HH21 ARG A 31 10.063 4.035 2.467 1.00 13.43 H new ATOM 0 HH22 ARG A 31 11.304 5.055 3.204 1.00 13.43 H new ATOM 468 N SER A 32 5.517 0.902 9.349 1.00 52.11 N ATOM 469 CA SER A 32 6.336 0.047 10.232 1.00 34.03 C ATOM 470 C SER A 32 6.880 -1.201 9.515 1.00 50.20 C ATOM 471 O SER A 32 7.869 -1.793 9.944 1.00 45.23 O ATOM 472 CB SER A 32 5.510 -0.387 11.453 1.00 4.21 C ATOM 473 OG SER A 32 4.979 0.736 12.140 1.00 0.44 O ATOM 0 H SER A 32 4.589 1.108 9.719 1.00 52.11 H new ATOM 0 HA SER A 32 7.193 0.644 10.544 1.00 34.03 H new ATOM 0 HB2 SER A 32 4.697 -1.038 11.132 1.00 4.21 H new ATOM 0 HB3 SER A 32 6.136 -0.968 12.130 1.00 4.21 H new ATOM 0 HG SER A 32 4.457 0.431 12.911 1.00 0.44 H new ATOM 479 N ALA A 33 6.227 -1.606 8.430 1.00 1.40 N ATOM 480 CA ALA A 33 6.670 -2.766 7.650 1.00 14.10 C ATOM 481 C ALA A 33 7.713 -2.372 6.588 1.00 23.33 C ATOM 482 O ALA A 33 7.571 -1.355 5.904 1.00 44.10 O ATOM 483 CB ALA A 33 5.474 -3.443 6.991 1.00 31.23 C ATOM 0 H ALA A 33 5.389 -1.151 8.068 1.00 1.40 H new ATOM 0 HA ALA A 33 7.146 -3.467 8.336 1.00 14.10 H new ATOM 0 HB1 ALA A 33 5.815 -4.303 6.414 1.00 31.23 H new ATOM 0 HB2 ALA A 33 4.775 -3.775 7.759 1.00 31.23 H new ATOM 0 HB3 ALA A 33 4.976 -2.736 6.328 1.00 31.23 H new ATOM 753 N HIS A 53 6.672 -8.480 -3.765 1.00 13.12 N ATOM 754 CA HIS A 53 6.151 -7.414 -2.910 1.00 60.14 C ATOM 755 C HIS A 53 5.914 -7.944 -1.482 1.00 2.45 C ATOM 756 O HIS A 53 5.401 -9.049 -1.303 1.00 44.02 O ATOM 757 CB HIS A 53 4.843 -6.842 -3.484 1.00 61.04 C ATOM 758 CG HIS A 53 5.028 -5.945 -4.677 1.00 74.53 C ATOM 759 ND1 HIS A 53 5.024 -6.396 -5.980 1.00 11.24 N ATOM 760 CD2 HIS A 53 5.199 -4.602 -4.754 1.00 2.02 C ATOM 761 CE1 HIS A 53 5.183 -5.375 -6.800 1.00 22.03 C ATOM 762 NE2 HIS A 53 5.289 -4.272 -6.084 1.00 35.44 N ATOM 0 HA HIS A 53 6.890 -6.614 -2.874 1.00 60.14 H new ATOM 0 HB2 HIS A 53 4.191 -7.669 -3.764 1.00 61.04 H new ATOM 0 HB3 HIS A 53 4.330 -6.284 -2.701 1.00 61.04 H new ATOM 0 HD2 HIS A 53 5.254 -3.917 -3.921 1.00 2.02 H new ATOM 0 HE1 HIS A 53 5.220 -5.432 -7.878 1.00 22.03 H new ATOM 0 HE2 HIS A 53 5.417 -3.331 -6.456 1.00 35.44 H new ATOM 771 N PRO A 54 6.293 -7.166 -0.446 1.00 72.14 N ATOM 772 CA PRO A 54 6.106 -7.568 0.968 1.00 42.52 C ATOM 773 C PRO A 54 4.634 -7.839 1.330 1.00 41.24 C ATOM 774 O PRO A 54 4.340 -8.654 2.206 1.00 14.42 O ATOM 775 CB PRO A 54 6.627 -6.349 1.760 1.00 63.41 C ATOM 776 CG PRO A 54 6.651 -5.223 0.777 1.00 73.03 C ATOM 777 CD PRO A 54 6.940 -5.847 -0.558 1.00 13.33 C ATOM 0 HA PRO A 54 6.625 -8.501 1.186 1.00 42.52 H new ATOM 0 HB2 PRO A 54 5.976 -6.121 2.604 1.00 63.41 H new ATOM 0 HB3 PRO A 54 7.621 -6.539 2.166 1.00 63.41 H new ATOM 0 HG2 PRO A 54 5.697 -4.696 0.763 1.00 73.03 H new ATOM 0 HG3 PRO A 54 7.415 -4.492 1.040 1.00 73.03 H new ATOM 0 HD2 PRO A 54 6.525 -5.261 -1.378 1.00 13.33 H new ATOM 0 HD3 PRO A 54 8.011 -5.936 -0.740 1.00 13.33 H new ATOM 785 N ASN A 55 3.719 -7.144 0.645 1.00 62.21 N ATOM 786 CA ASN A 55 2.286 -7.174 0.975 1.00 11.14 C ATOM 787 C ASN A 55 2.031 -6.963 2.481 1.00 65.44 C ATOM 788 O ASN A 55 1.541 -7.848 3.184 1.00 51.24 O ATOM 789 CB ASN A 55 1.612 -8.449 0.445 1.00 31.10 C ATOM 790 CG ASN A 55 1.450 -8.399 -1.068 1.00 13.41 C ATOM 791 OD1 ASN A 55 2.284 -7.843 -1.773 1.00 73.41 O ATOM 792 ND2 ASN A 55 0.361 -8.943 -1.576 1.00 74.32 N ATOM 0 H ASN A 55 3.947 -6.547 -0.150 1.00 62.21 H new ATOM 0 HA ASN A 55 1.822 -6.331 0.464 1.00 11.14 H new ATOM 0 HB2 ASN A 55 2.207 -9.319 0.721 1.00 31.10 H new ATOM 0 HB3 ASN A 55 0.635 -8.569 0.914 1.00 31.10 H new ATOM 0 HD21 ASN A 55 0.195 -8.908 -2.582 1.00 74.32 H new ATOM 0 HD22 ASN A 55 -0.315 -9.399 -0.963 1.00 74.32 H new ATOM 799 N PRO A 56 2.410 -5.775 2.998 1.00 63.11 N ATOM 800 CA PRO A 56 2.185 -5.399 4.404 1.00 54.31 C ATOM 801 C PRO A 56 0.697 -5.171 4.715 1.00 4.22 C ATOM 802 O PRO A 56 0.288 -5.132 5.876 1.00 4.14 O ATOM 803 CB PRO A 56 2.983 -4.099 4.556 1.00 33.23 C ATOM 804 CG PRO A 56 3.021 -3.519 3.184 1.00 5.40 C ATOM 805 CD PRO A 56 3.084 -4.693 2.246 1.00 71.12 C ATOM 0 HA PRO A 56 2.497 -6.183 5.095 1.00 54.31 H new ATOM 0 HB2 PRO A 56 2.503 -3.419 5.261 1.00 33.23 H new ATOM 0 HB3 PRO A 56 3.987 -4.292 4.933 1.00 33.23 H new ATOM 0 HG2 PRO A 56 2.137 -2.911 2.991 1.00 5.40 H new ATOM 0 HG3 PRO A 56 3.888 -2.870 3.057 1.00 5.40 H new ATOM 0 HD2 PRO A 56 2.576 -4.482 1.305 1.00 71.12 H new ATOM 0 HD3 PRO A 56 4.113 -4.956 2.001 1.00 71.12 H new ATOM 813 N CYS A 57 -0.102 -5.008 3.664 1.00 44.52 N ATOM 814 CA CYS A 57 -1.535 -4.727 3.801 1.00 22.44 C ATOM 815 C CYS A 57 -2.328 -6.041 3.927 1.00 43.42 C ATOM 816 O CYS A 57 -1.964 -7.051 3.327 1.00 74.44 O ATOM 817 CB CYS A 57 -2.025 -3.940 2.574 1.00 74.32 C ATOM 818 SG CYS A 57 -0.887 -2.611 2.044 1.00 13.53 S ATOM 0 H CYS A 57 0.219 -5.066 2.698 1.00 44.52 H new ATOM 0 HA CYS A 57 -1.695 -4.134 4.701 1.00 22.44 H new ATOM 0 HB2 CYS A 57 -2.171 -4.632 1.745 1.00 74.32 H new ATOM 0 HB3 CYS A 57 -2.998 -3.503 2.799 1.00 74.32 H new ATOM 823 N PRO A 58 -3.410 -6.051 4.728 1.00 3.03 N ATOM 824 CA PRO A 58 -4.214 -7.267 4.960 1.00 22.50 C ATOM 825 C PRO A 58 -4.944 -7.758 3.694 1.00 13.24 C ATOM 826 O PRO A 58 -5.283 -6.958 2.815 1.00 32.41 O ATOM 827 CB PRO A 58 -5.223 -6.825 6.033 1.00 15.12 C ATOM 828 CG PRO A 58 -5.318 -5.347 5.875 1.00 3.31 C ATOM 829 CD PRO A 58 -3.941 -4.890 5.472 1.00 43.31 C ATOM 0 HA PRO A 58 -3.592 -8.111 5.259 1.00 22.50 H new ATOM 0 HB2 PRO A 58 -6.192 -7.302 5.886 1.00 15.12 H new ATOM 0 HB3 PRO A 58 -4.883 -7.096 7.032 1.00 15.12 H new ATOM 0 HG2 PRO A 58 -6.056 -5.081 5.118 1.00 3.31 H new ATOM 0 HG3 PRO A 58 -5.631 -4.873 6.805 1.00 3.31 H new ATOM 0 HD2 PRO A 58 -3.978 -3.995 4.851 1.00 43.31 H new ATOM 0 HD3 PRO A 58 -3.325 -4.650 6.339 1.00 43.31 H new ATOM 837 N PRO A 59 -5.195 -9.086 3.587 1.00 71.13 N ATOM 838 CA PRO A 59 -5.923 -9.671 2.446 1.00 63.20 C ATOM 839 C PRO A 59 -7.181 -8.870 2.066 1.00 30.15 C ATOM 840 O PRO A 59 -8.027 -8.569 2.914 1.00 31.33 O ATOM 841 CB PRO A 59 -6.294 -11.064 2.963 1.00 72.14 C ATOM 842 CG PRO A 59 -5.182 -11.415 3.893 1.00 5.04 C ATOM 843 CD PRO A 59 -4.781 -10.122 4.562 1.00 31.23 C ATOM 0 HA PRO A 59 -5.326 -9.679 1.534 1.00 63.20 H new ATOM 0 HB2 PRO A 59 -7.255 -11.056 3.476 1.00 72.14 H new ATOM 0 HB3 PRO A 59 -6.374 -11.783 2.148 1.00 72.14 H new ATOM 0 HG2 PRO A 59 -5.505 -12.152 4.628 1.00 5.04 H new ATOM 0 HG3 PRO A 59 -4.343 -11.852 3.352 1.00 5.04 H new ATOM 0 HD2 PRO A 59 -5.283 -9.994 5.521 1.00 31.23 H new ATOM 0 HD3 PRO A 59 -3.709 -10.086 4.756 1.00 31.23 H new ATOM 851 N GLY A 60 -7.296 -8.535 0.784 1.00 21.35 N ATOM 852 CA GLY A 60 -8.372 -7.663 0.320 1.00 21.14 C ATOM 853 C GLY A 60 -7.853 -6.315 -0.172 1.00 75.04 C ATOM 854 O GLY A 60 -8.513 -5.635 -0.958 1.00 45.44 O ATOM 0 H GLY A 60 -6.661 -8.852 0.051 1.00 21.35 H new ATOM 0 HA2 GLY A 60 -8.915 -8.157 -0.486 1.00 21.14 H new ATOM 0 HA3 GLY A 60 -9.082 -7.502 1.131 1.00 21.14 H new ATOM 858 N TYR A 61 -6.668 -5.926 0.307 1.00 52.23 N ATOM 859 CA TYR A 61 -5.997 -4.694 -0.136 1.00 50.41 C ATOM 860 C TYR A 61 -4.521 -4.961 -0.461 1.00 21.53 C ATOM 861 O TYR A 61 -3.781 -5.493 0.365 1.00 53.33 O ATOM 862 CB TYR A 61 -6.109 -3.603 0.940 1.00 73.04 C ATOM 863 CG TYR A 61 -7.514 -3.070 1.116 1.00 25.24 C ATOM 864 CD1 TYR A 61 -8.412 -3.682 1.983 1.00 74.15 C ATOM 865 CD2 TYR A 61 -7.942 -1.953 0.411 1.00 24.41 C ATOM 866 CE1 TYR A 61 -9.696 -3.197 2.137 1.00 15.04 C ATOM 867 CE2 TYR A 61 -9.220 -1.463 0.560 1.00 3.23 C ATOM 868 CZ TYR A 61 -10.093 -2.085 1.423 1.00 23.02 C ATOM 869 OH TYR A 61 -11.371 -1.593 1.567 1.00 44.34 O ATOM 0 H TYR A 61 -6.147 -6.451 1.009 1.00 52.23 H new ATOM 0 HA TYR A 61 -6.494 -4.348 -1.042 1.00 50.41 H new ATOM 0 HB2 TYR A 61 -5.760 -4.005 1.891 1.00 73.04 H new ATOM 0 HB3 TYR A 61 -5.446 -2.778 0.680 1.00 73.04 H new ATOM 0 HD1 TYR A 61 -8.101 -4.550 2.545 1.00 74.15 H new ATOM 0 HD2 TYR A 61 -7.260 -1.460 -0.266 1.00 24.41 H new ATOM 0 HE1 TYR A 61 -10.384 -3.685 2.811 1.00 15.04 H new ATOM 0 HE2 TYR A 61 -9.536 -0.594 0.002 1.00 3.23 H new ATOM 0 HH TYR A 61 -11.485 -0.806 0.994 1.00 44.34 H new ATOM 879 N GLU A 62 -4.102 -4.584 -1.663 1.00 1.32 N ATOM 880 CA GLU A 62 -2.726 -4.815 -2.118 1.00 54.33 C ATOM 881 C GLU A 62 -1.880 -3.529 -2.009 1.00 10.42 C ATOM 882 O GLU A 62 -2.422 -2.421 -1.938 1.00 60.14 O ATOM 883 CB GLU A 62 -2.739 -5.331 -3.570 1.00 11.43 C ATOM 884 CG GLU A 62 -3.219 -4.299 -4.588 1.00 25.33 C ATOM 885 CD GLU A 62 -3.359 -4.862 -5.994 1.00 34.44 C ATOM 886 OE1 GLU A 62 -2.334 -4.968 -6.699 1.00 4.43 O ATOM 887 OE2 GLU A 62 -4.496 -5.193 -6.402 1.00 31.55 O ATOM 0 H GLU A 62 -4.695 -4.114 -2.347 1.00 1.32 H new ATOM 0 HA GLU A 62 -2.270 -5.567 -1.474 1.00 54.33 H new ATOM 0 HB2 GLU A 62 -1.733 -5.653 -3.840 1.00 11.43 H new ATOM 0 HB3 GLU A 62 -3.381 -6.210 -3.627 1.00 11.43 H new ATOM 0 HG2 GLU A 62 -4.181 -3.901 -4.266 1.00 25.33 H new ATOM 0 HG3 GLU A 62 -2.519 -3.464 -4.606 1.00 25.33 H new ATOM 894 N PRO A 63 -0.537 -3.654 -1.983 1.00 3.23 N ATOM 895 CA PRO A 63 0.365 -2.495 -1.908 1.00 61.50 C ATOM 896 C PRO A 63 0.445 -1.722 -3.237 1.00 63.42 C ATOM 897 O PRO A 63 0.688 -2.308 -4.296 1.00 20.31 O ATOM 898 CB PRO A 63 1.737 -3.113 -1.559 1.00 15.43 C ATOM 899 CG PRO A 63 1.473 -4.558 -1.269 1.00 54.44 C ATOM 900 CD PRO A 63 0.217 -4.915 -2.012 1.00 41.12 C ATOM 0 HA PRO A 63 0.018 -1.766 -1.176 1.00 61.50 H new ATOM 0 HB2 PRO A 63 2.437 -3.002 -2.387 1.00 15.43 H new ATOM 0 HB3 PRO A 63 2.181 -2.616 -0.697 1.00 15.43 H new ATOM 0 HG2 PRO A 63 2.307 -5.179 -1.595 1.00 54.44 H new ATOM 0 HG3 PRO A 63 1.352 -4.724 -0.199 1.00 54.44 H new ATOM 0 HD2 PRO A 63 0.426 -5.240 -3.031 1.00 41.12 H new ATOM 0 HD3 PRO A 63 -0.327 -5.725 -1.525 1.00 41.12 H new ATOM 908 N ASP A 64 0.250 -0.408 -3.175 1.00 43.12 N ATOM 909 CA ASP A 64 0.312 0.438 -4.373 1.00 4.04 C ATOM 910 C ASP A 64 1.722 1.010 -4.578 1.00 53.44 C ATOM 911 O ASP A 64 2.339 1.521 -3.639 1.00 51.02 O ATOM 912 CB ASP A 64 -0.708 1.577 -4.264 1.00 13.25 C ATOM 913 CG ASP A 64 -0.706 2.491 -5.483 1.00 24.12 C ATOM 914 OD1 ASP A 64 -1.130 2.047 -6.563 1.00 11.33 O ATOM 915 OD2 ASP A 64 -0.307 3.666 -5.357 1.00 22.25 O ATOM 0 H ASP A 64 0.048 0.097 -2.312 1.00 43.12 H new ATOM 0 HA ASP A 64 0.070 -0.180 -5.237 1.00 4.04 H new ATOM 0 HB2 ASP A 64 -1.704 1.155 -4.134 1.00 13.25 H new ATOM 0 HB3 ASP A 64 -0.493 2.167 -3.373 1.00 13.25 H new ATOM 920 N ASP A 65 2.227 0.919 -5.806 1.00 22.54 N ATOM 921 CA ASP A 65 3.532 1.492 -6.148 1.00 50.42 C ATOM 922 C ASP A 65 3.389 2.998 -6.447 1.00 4.11 C ATOM 923 O ASP A 65 2.801 3.389 -7.460 1.00 65.50 O ATOM 924 CB ASP A 65 4.125 0.763 -7.362 1.00 5.44 C ATOM 925 CG ASP A 65 4.180 -0.747 -7.171 1.00 43.30 C ATOM 926 OD1 ASP A 65 5.000 -1.226 -6.358 1.00 1.35 O ATOM 927 OD2 ASP A 65 3.409 -1.466 -7.838 1.00 72.41 O ATOM 0 H ASP A 65 1.755 0.455 -6.582 1.00 22.54 H new ATOM 0 HA ASP A 65 4.205 1.367 -5.300 1.00 50.42 H new ATOM 0 HB2 ASP A 65 3.529 0.992 -8.245 1.00 5.44 H new ATOM 0 HB3 ASP A 65 5.131 1.138 -7.550 1.00 5.44 H new