USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 282 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 13 SER OG : rot 180:sc= -0.426 USER MOD Single : A 23 HIS : no HD1:sc= -0.372 K(o=-0.37,f=-0.87) USER MOD Single : A 24 ASN : amide:sc= -0.0507 X(o=-0.051,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.18 USER MOD Single : A 31 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.355) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0147 USER MOD Single : A 40 THR OG1 : rot -95:sc= -0.115 USER MOD Single : A 46 LYS NZ :NH3+ -144:sc= -0.179 (180deg=-1.07) USER MOD Single : A 47 HIS : no HD1:sc= -0.653 X(o=-0.65,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.745 2.593 -2.165 1.00 1.77 N ATOM 181 CA SER A 13 4.787 1.578 -2.509 1.00 1.65 C ATOM 182 C SER A 13 4.385 0.812 -3.790 1.00 1.01 C ATOM 183 O SER A 13 3.241 0.850 -4.199 1.00 0.82 O ATOM 184 CB SER A 13 4.920 0.596 -1.345 1.00 1.96 C ATOM 185 OG SER A 13 4.670 -0.673 -1.930 1.00 0.91 O ATOM 0 HA SER A 13 5.738 2.080 -2.687 1.00 1.65 H new ATOM 0 HB2 SER A 13 5.913 0.640 -0.898 1.00 1.96 H new ATOM 0 HB3 SER A 13 4.204 0.818 -0.553 1.00 1.96 H new ATOM 0 HG SER A 13 4.738 -1.369 -1.243 1.00 0.91 H new ATOM 191 N PRO A 14 5.345 0.127 -4.401 1.00 0.80 N ATOM 192 CA PRO A 14 5.081 -0.645 -5.627 1.00 0.59 C ATOM 193 C PRO A 14 4.023 -1.728 -5.378 1.00 1.08 C ATOM 194 O PRO A 14 3.110 -1.897 -6.160 1.00 1.24 O ATOM 195 CB PRO A 14 6.421 -1.295 -5.992 1.00 0.90 C ATOM 196 CG PRO A 14 7.443 -0.912 -4.881 1.00 0.98 C ATOM 197 CD PRO A 14 6.743 0.072 -3.928 1.00 1.09 C ATOM 0 HA PRO A 14 4.698 -0.007 -6.424 1.00 0.59 H new ATOM 0 HB2 PRO A 14 6.316 -2.378 -6.060 1.00 0.90 H new ATOM 0 HB3 PRO A 14 6.764 -0.946 -6.966 1.00 0.90 H new ATOM 0 HG2 PRO A 14 7.773 -1.800 -4.341 1.00 0.98 H new ATOM 0 HG3 PRO A 14 8.331 -0.456 -5.318 1.00 0.98 H new ATOM 0 HD2 PRO A 14 6.798 -0.271 -2.895 1.00 1.09 H new ATOM 0 HD3 PRO A 14 7.211 1.056 -3.962 1.00 1.09 H new ATOM 205 N ALA A 15 4.175 -2.440 -4.294 1.00 1.41 N ATOM 206 CA ALA A 15 3.194 -3.524 -3.978 1.00 1.89 C ATOM 207 C ALA A 15 1.756 -3.006 -4.099 1.00 1.37 C ATOM 208 O ALA A 15 0.821 -3.778 -4.156 1.00 1.50 O ATOM 209 CB ALA A 15 3.438 -4.015 -2.552 1.00 2.55 C ATOM 0 H ALA A 15 4.929 -2.321 -3.617 1.00 1.41 H new ATOM 0 HA ALA A 15 3.329 -4.341 -4.687 1.00 1.89 H new ATOM 0 HB1 ALA A 15 2.727 -4.806 -2.313 1.00 2.55 H new ATOM 0 HB2 ALA A 15 4.453 -4.403 -2.469 1.00 2.55 H new ATOM 0 HB3 ALA A 15 3.308 -3.187 -1.855 1.00 2.55 H new ATOM 215 N ILE A 16 1.612 -1.710 -4.137 1.00 0.82 N ATOM 216 CA ILE A 16 0.240 -1.130 -4.250 1.00 0.33 C ATOM 217 C ILE A 16 -0.330 -1.375 -5.652 1.00 0.33 C ATOM 218 O ILE A 16 -1.451 -1.006 -5.941 1.00 0.48 O ATOM 219 CB ILE A 16 0.309 0.374 -3.983 1.00 0.39 C ATOM 220 CG1 ILE A 16 -1.070 0.869 -3.537 1.00 0.63 C ATOM 221 CG2 ILE A 16 0.717 1.096 -5.266 1.00 0.28 C ATOM 222 CD1 ILE A 16 -1.006 2.376 -3.292 1.00 0.98 C ATOM 0 H ILE A 16 2.374 -1.033 -4.095 1.00 0.82 H new ATOM 0 HA ILE A 16 -0.411 -1.609 -3.519 1.00 0.33 H new ATOM 0 HB ILE A 16 1.042 0.577 -3.202 1.00 0.39 H new ATOM 0 HG12 ILE A 16 -1.815 0.644 -4.300 1.00 0.63 H new ATOM 0 HG13 ILE A 16 -1.379 0.353 -2.628 1.00 0.63 H new ATOM 0 HG21 ILE A 16 0.767 2.169 -5.080 1.00 0.28 H new ATOM 0 HG22 ILE A 16 1.694 0.738 -5.590 1.00 0.28 H new ATOM 0 HG23 ILE A 16 -0.019 0.897 -6.045 1.00 0.28 H new ATOM 0 HD11 ILE A 16 -1.985 2.735 -2.974 1.00 0.98 H new ATOM 0 HD12 ILE A 16 -0.272 2.587 -2.514 1.00 0.98 H new ATOM 0 HD13 ILE A 16 -0.715 2.882 -4.213 1.00 0.98 H new ATOM 234 N ARG A 17 0.455 -1.996 -6.490 1.00 1.05 N ATOM 235 CA ARG A 17 -0.021 -2.278 -7.878 1.00 1.49 C ATOM 236 C ARG A 17 -0.490 -3.731 -7.982 1.00 1.66 C ATOM 237 O ARG A 17 -1.537 -4.012 -8.533 1.00 1.77 O ATOM 238 CB ARG A 17 1.127 -2.039 -8.858 1.00 1.93 C ATOM 239 CG ARG A 17 1.315 -0.532 -9.053 1.00 1.72 C ATOM 240 CD ARG A 17 2.422 -0.293 -10.081 1.00 2.55 C ATOM 241 NE ARG A 17 2.496 1.165 -10.381 1.00 2.07 N ATOM 242 CZ ARG A 17 3.062 1.970 -9.523 1.00 2.54 C ATOM 243 NH1 ARG A 17 4.361 2.086 -9.528 1.00 3.80 N ATOM 244 NH2 ARG A 17 2.307 2.632 -8.688 1.00 2.53 N ATOM 0 H ARG A 17 1.399 -2.319 -6.278 1.00 1.05 H new ATOM 0 HA ARG A 17 -0.855 -1.618 -8.118 1.00 1.49 H new ATOM 0 HB2 ARG A 17 2.045 -2.486 -8.477 1.00 1.93 H new ATOM 0 HB3 ARG A 17 0.911 -2.518 -9.813 1.00 1.93 H new ATOM 0 HG2 ARG A 17 0.384 -0.078 -9.391 1.00 1.72 H new ATOM 0 HG3 ARG A 17 1.574 -0.060 -8.105 1.00 1.72 H new ATOM 0 HD2 ARG A 17 3.378 -0.647 -9.695 1.00 2.55 H new ATOM 0 HD3 ARG A 17 2.218 -0.855 -10.992 1.00 2.55 H new ATOM 0 HE ARG A 17 2.107 1.531 -11.250 1.00 2.07 H new ATOM 0 HH11 ARG A 17 4.918 1.552 -10.195 1.00 3.80 H new ATOM 0 HH12 ARG A 17 4.820 2.710 -8.865 1.00 3.80 H new ATOM 0 HH21 ARG A 17 1.294 2.515 -8.714 1.00 2.53 H new ATOM 0 HH22 ARG A 17 2.730 3.266 -8.010 1.00 2.53 H new ATOM 258 N ARG A 18 0.297 -4.623 -7.448 1.00 1.81 N ATOM 259 CA ARG A 18 -0.088 -6.063 -7.498 1.00 2.08 C ATOM 260 C ARG A 18 -1.142 -6.356 -6.427 1.00 1.67 C ATOM 261 O ARG A 18 -1.443 -7.498 -6.142 1.00 2.04 O ATOM 262 CB ARG A 18 1.151 -6.921 -7.243 1.00 2.55 C ATOM 263 CG ARG A 18 2.229 -6.567 -8.271 1.00 2.97 C ATOM 264 CD ARG A 18 3.538 -7.259 -7.885 1.00 4.19 C ATOM 265 NE ARG A 18 4.628 -6.760 -8.770 1.00 4.09 N ATOM 266 CZ ARG A 18 5.871 -7.012 -8.460 1.00 5.06 C ATOM 267 NH1 ARG A 18 6.131 -7.610 -7.330 1.00 6.02 N ATOM 268 NH2 ARG A 18 6.812 -6.658 -9.293 1.00 5.28 N ATOM 0 H ARG A 18 1.182 -4.421 -6.983 1.00 1.81 H new ATOM 0 HA ARG A 18 -0.503 -6.295 -8.479 1.00 2.08 H new ATOM 0 HB2 ARG A 18 1.525 -6.751 -6.233 1.00 2.55 H new ATOM 0 HB3 ARG A 18 0.897 -7.979 -7.314 1.00 2.55 H new ATOM 0 HG2 ARG A 18 1.917 -6.882 -9.267 1.00 2.97 H new ATOM 0 HG3 ARG A 18 2.372 -5.487 -8.309 1.00 2.97 H new ATOM 0 HD2 ARG A 18 3.778 -7.056 -6.841 1.00 4.19 H new ATOM 0 HD3 ARG A 18 3.437 -8.340 -7.985 1.00 4.19 H new ATOM 0 HE ARG A 18 4.405 -6.226 -9.610 1.00 4.09 H new ATOM 0 HH11 ARG A 18 5.369 -7.873 -6.705 1.00 6.02 H new ATOM 0 HH12 ARG A 18 7.096 -7.815 -7.072 1.00 6.02 H new ATOM 0 HH21 ARG A 18 6.570 -6.193 -10.168 1.00 5.28 H new ATOM 0 HH22 ARG A 18 7.789 -6.846 -9.069 1.00 5.28 H new ATOM 282 N LEU A 19 -1.680 -5.311 -5.858 1.00 0.96 N ATOM 283 CA LEU A 19 -2.716 -5.502 -4.801 1.00 0.68 C ATOM 284 C LEU A 19 -4.114 -5.535 -5.429 1.00 0.34 C ATOM 285 O LEU A 19 -4.885 -6.442 -5.188 1.00 0.31 O ATOM 286 CB LEU A 19 -2.631 -4.342 -3.808 1.00 0.54 C ATOM 287 CG LEU A 19 -3.424 -4.700 -2.549 1.00 0.99 C ATOM 288 CD1 LEU A 19 -2.471 -5.283 -1.504 1.00 1.50 C ATOM 289 CD2 LEU A 19 -4.072 -3.433 -1.986 1.00 1.20 C ATOM 0 H LEU A 19 -1.450 -4.341 -6.076 1.00 0.96 H new ATOM 0 HA LEU A 19 -2.539 -6.448 -4.289 1.00 0.68 H new ATOM 0 HB2 LEU A 19 -1.591 -4.142 -3.552 1.00 0.54 H new ATOM 0 HB3 LEU A 19 -3.030 -3.433 -4.257 1.00 0.54 H new ATOM 0 HG LEU A 19 -4.195 -5.431 -2.794 1.00 0.99 H new ATOM 0 HD11 LEU A 19 -3.030 -5.540 -0.605 1.00 1.50 H new ATOM 0 HD12 LEU A 19 -1.996 -6.179 -1.904 1.00 1.50 H new ATOM 0 HD13 LEU A 19 -1.706 -4.546 -1.258 1.00 1.50 H new ATOM 0 HD21 LEU A 19 -4.638 -3.682 -1.089 1.00 1.20 H new ATOM 0 HD22 LEU A 19 -3.297 -2.708 -1.736 1.00 1.20 H new ATOM 0 HD23 LEU A 19 -4.743 -3.005 -2.731 1.00 1.20 H new ATOM 301 N LEU A 20 -4.409 -4.541 -6.223 1.00 0.27 N ATOM 302 CA LEU A 20 -5.752 -4.498 -6.874 1.00 0.44 C ATOM 303 C LEU A 20 -5.811 -5.496 -8.036 1.00 0.69 C ATOM 304 O LEU A 20 -6.862 -5.739 -8.595 1.00 1.10 O ATOM 305 CB LEU A 20 -6.006 -3.086 -7.401 1.00 0.52 C ATOM 306 CG LEU A 20 -6.551 -2.217 -6.267 1.00 0.49 C ATOM 307 CD1 LEU A 20 -6.151 -0.761 -6.512 1.00 0.25 C ATOM 308 CD2 LEU A 20 -8.077 -2.322 -6.240 1.00 1.14 C ATOM 0 H LEU A 20 -3.787 -3.765 -6.448 1.00 0.27 H new ATOM 0 HA LEU A 20 -6.514 -4.766 -6.142 1.00 0.44 H new ATOM 0 HB2 LEU A 20 -5.082 -2.659 -7.791 1.00 0.52 H new ATOM 0 HB3 LEU A 20 -6.717 -3.115 -8.227 1.00 0.52 H new ATOM 0 HG LEU A 20 -6.142 -2.556 -5.315 1.00 0.49 H new ATOM 0 HD11 LEU A 20 -6.537 -0.137 -5.706 1.00 0.25 H new ATOM 0 HD12 LEU A 20 -5.064 -0.682 -6.543 1.00 0.25 H new ATOM 0 HD13 LEU A 20 -6.566 -0.425 -7.462 1.00 0.25 H new ATOM 0 HD21 LEU A 20 -8.470 -1.704 -5.433 1.00 1.14 H new ATOM 0 HD22 LEU A 20 -8.482 -1.977 -7.191 1.00 1.14 H new ATOM 0 HD23 LEU A 20 -8.367 -3.360 -6.077 1.00 1.14 H new ATOM 320 N ALA A 21 -4.680 -6.053 -8.372 1.00 0.91 N ATOM 321 CA ALA A 21 -4.651 -7.036 -9.496 1.00 1.15 C ATOM 322 C ALA A 21 -4.721 -8.466 -8.950 1.00 0.89 C ATOM 323 O ALA A 21 -4.905 -9.409 -9.692 1.00 1.11 O ATOM 324 CB ALA A 21 -3.357 -6.856 -10.286 1.00 1.57 C ATOM 0 H ALA A 21 -3.782 -5.874 -7.923 1.00 0.91 H new ATOM 0 HA ALA A 21 -5.510 -6.864 -10.145 1.00 1.15 H new ATOM 0 HB1 ALA A 21 -3.330 -7.571 -11.108 1.00 1.57 H new ATOM 0 HB2 ALA A 21 -3.312 -5.843 -10.685 1.00 1.57 H new ATOM 0 HB3 ALA A 21 -2.503 -7.026 -9.630 1.00 1.57 H new ATOM 330 N GLU A 22 -4.574 -8.594 -7.659 1.00 0.65 N ATOM 331 CA GLU A 22 -4.626 -9.954 -7.046 1.00 0.67 C ATOM 332 C GLU A 22 -6.031 -10.238 -6.504 1.00 0.47 C ATOM 333 O GLU A 22 -6.550 -11.326 -6.660 1.00 0.60 O ATOM 334 CB GLU A 22 -3.615 -10.024 -5.902 1.00 0.97 C ATOM 335 CG GLU A 22 -3.656 -11.421 -5.280 1.00 1.40 C ATOM 336 CD GLU A 22 -2.337 -11.689 -4.552 1.00 1.71 C ATOM 337 OE1 GLU A 22 -1.759 -10.714 -4.102 1.00 1.87 O ATOM 338 OE2 GLU A 22 -1.981 -12.855 -4.488 1.00 2.35 O ATOM 0 H GLU A 22 -4.422 -7.825 -7.007 1.00 0.65 H new ATOM 0 HA GLU A 22 -4.384 -10.699 -7.804 1.00 0.67 H new ATOM 0 HB2 GLU A 22 -2.613 -9.807 -6.272 1.00 0.97 H new ATOM 0 HB3 GLU A 22 -3.847 -9.271 -5.149 1.00 0.97 H new ATOM 0 HG2 GLU A 22 -4.491 -11.497 -4.584 1.00 1.40 H new ATOM 0 HG3 GLU A 22 -3.817 -12.172 -6.054 1.00 1.40 H new ATOM 345 N HIS A 23 -6.617 -9.249 -5.879 1.00 0.32 N ATOM 346 CA HIS A 23 -7.989 -9.437 -5.316 1.00 0.41 C ATOM 347 C HIS A 23 -9.032 -8.778 -6.223 1.00 0.42 C ATOM 348 O HIS A 23 -10.137 -9.267 -6.359 1.00 0.86 O ATOM 349 CB HIS A 23 -8.047 -8.800 -3.929 1.00 0.52 C ATOM 350 CG HIS A 23 -6.677 -8.919 -3.259 1.00 0.53 C ATOM 351 ND1 HIS A 23 -6.050 -9.992 -3.091 1.00 0.45 N ATOM 352 CD2 HIS A 23 -5.868 -7.936 -2.721 1.00 0.66 C ATOM 353 CE1 HIS A 23 -4.939 -9.791 -2.508 1.00 0.51 C ATOM 354 NE2 HIS A 23 -4.738 -8.505 -2.233 1.00 0.65 N ATOM 0 H HIS A 23 -6.209 -8.325 -5.735 1.00 0.32 H new ATOM 0 HA HIS A 23 -8.207 -10.503 -5.249 1.00 0.41 H new ATOM 0 HB2 HIS A 23 -8.335 -7.752 -4.010 1.00 0.52 H new ATOM 0 HB3 HIS A 23 -8.806 -9.293 -3.321 1.00 0.52 H new ATOM 0 HD2 HIS A 23 -6.099 -6.881 -2.694 1.00 0.66 H new ATOM 0 HE1 HIS A 23 -4.238 -10.575 -2.264 1.00 0.51 H new ATOM 0 HE2 HIS A 23 -3.942 -8.062 -1.775 1.00 0.65 H new ATOM 362 N ASN A 24 -8.660 -7.681 -6.824 1.00 0.63 N ATOM 363 CA ASN A 24 -9.621 -6.978 -7.724 1.00 0.89 C ATOM 364 C ASN A 24 -10.864 -6.550 -6.934 1.00 0.57 C ATOM 365 O ASN A 24 -11.739 -7.349 -6.667 1.00 0.25 O ATOM 366 CB ASN A 24 -10.030 -7.920 -8.856 1.00 1.32 C ATOM 367 CG ASN A 24 -9.771 -7.237 -10.199 1.00 2.33 C ATOM 368 OD1 ASN A 24 -9.070 -7.754 -11.047 1.00 2.72 O ATOM 369 ND2 ASN A 24 -10.316 -6.074 -10.435 1.00 3.30 N ATOM 0 H ASN A 24 -7.743 -7.244 -6.733 1.00 0.63 H new ATOM 0 HA ASN A 24 -9.144 -6.090 -8.139 1.00 0.89 H new ATOM 0 HB2 ASN A 24 -9.465 -8.850 -8.793 1.00 1.32 H new ATOM 0 HB3 ASN A 24 -11.084 -8.181 -8.765 1.00 1.32 H new ATOM 0 HD21 ASN A 24 -10.152 -5.606 -11.326 1.00 3.30 H new ATOM 0 HD22 ASN A 24 -10.905 -5.634 -9.728 1.00 3.30 H new ATOM 376 N LEU A 25 -10.910 -5.293 -6.577 1.00 0.89 N ATOM 377 CA LEU A 25 -12.085 -4.787 -5.803 1.00 0.94 C ATOM 378 C LEU A 25 -12.482 -3.394 -6.300 1.00 1.02 C ATOM 379 O LEU A 25 -11.831 -2.828 -7.156 1.00 1.30 O ATOM 380 CB LEU A 25 -11.712 -4.711 -4.321 1.00 1.09 C ATOM 381 CG LEU A 25 -12.003 -6.059 -3.654 1.00 1.18 C ATOM 382 CD1 LEU A 25 -11.048 -6.252 -2.475 1.00 1.17 C ATOM 383 CD2 LEU A 25 -13.445 -6.067 -3.141 1.00 1.34 C ATOM 0 H LEU A 25 -10.192 -4.599 -6.785 1.00 0.89 H new ATOM 0 HA LEU A 25 -12.927 -5.466 -5.941 1.00 0.94 H new ATOM 0 HB2 LEU A 25 -10.657 -4.459 -4.213 1.00 1.09 H new ATOM 0 HB3 LEU A 25 -12.280 -3.920 -3.832 1.00 1.09 H new ATOM 0 HG LEU A 25 -11.866 -6.864 -4.376 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -11.250 -7.210 -1.996 1.00 1.17 H new ATOM 0 HD12 LEU A 25 -10.019 -6.236 -2.834 1.00 1.17 H new ATOM 0 HD13 LEU A 25 -11.193 -5.448 -1.754 1.00 1.17 H new ATOM 0 HD21 LEU A 25 -13.657 -7.025 -2.665 1.00 1.34 H new ATOM 0 HD22 LEU A 25 -13.578 -5.264 -2.415 1.00 1.34 H new ATOM 0 HD23 LEU A 25 -14.129 -5.918 -3.976 1.00 1.34 H new ATOM 395 N ASP A 26 -13.545 -2.871 -5.751 1.00 0.96 N ATOM 396 CA ASP A 26 -14.001 -1.515 -6.178 1.00 1.09 C ATOM 397 C ASP A 26 -13.483 -0.450 -5.206 1.00 0.85 C ATOM 398 O ASP A 26 -13.448 -0.663 -4.010 1.00 0.55 O ATOM 399 CB ASP A 26 -15.529 -1.486 -6.199 1.00 1.31 C ATOM 400 CG ASP A 26 -16.037 -2.380 -7.331 1.00 1.23 C ATOM 401 OD1 ASP A 26 -15.708 -2.060 -8.462 1.00 1.17 O ATOM 402 OD2 ASP A 26 -16.726 -3.332 -7.002 1.00 2.10 O ATOM 0 H ASP A 26 -14.113 -3.318 -5.032 1.00 0.96 H new ATOM 0 HA ASP A 26 -13.610 -1.302 -7.173 1.00 1.09 H new ATOM 0 HB2 ASP A 26 -15.924 -1.831 -5.243 1.00 1.31 H new ATOM 0 HB3 ASP A 26 -15.883 -0.465 -6.340 1.00 1.31 H new ATOM 407 N ALA A 27 -13.090 0.673 -5.742 1.00 1.44 N ATOM 408 CA ALA A 27 -12.571 1.762 -4.862 1.00 1.28 C ATOM 409 C ALA A 27 -13.734 2.590 -4.306 1.00 1.22 C ATOM 410 O ALA A 27 -13.717 2.996 -3.161 1.00 1.01 O ATOM 411 CB ALA A 27 -11.647 2.665 -5.679 1.00 1.64 C ATOM 0 H ALA A 27 -13.105 0.884 -6.740 1.00 1.44 H new ATOM 0 HA ALA A 27 -12.022 1.322 -4.030 1.00 1.28 H new ATOM 0 HB1 ALA A 27 -11.263 3.463 -5.044 1.00 1.64 H new ATOM 0 HB2 ALA A 27 -10.814 2.078 -6.067 1.00 1.64 H new ATOM 0 HB3 ALA A 27 -12.203 3.098 -6.510 1.00 1.64 H new ATOM 417 N SER A 28 -14.719 2.822 -5.130 1.00 1.54 N ATOM 418 CA SER A 28 -15.890 3.621 -4.665 1.00 1.65 C ATOM 419 C SER A 28 -16.462 3.021 -3.376 1.00 1.32 C ATOM 420 O SER A 28 -17.028 3.721 -2.559 1.00 1.46 O ATOM 421 CB SER A 28 -16.964 3.612 -5.751 1.00 2.00 C ATOM 422 OG SER A 28 -16.461 2.713 -6.729 1.00 0.84 O ATOM 0 H SER A 28 -14.765 2.497 -6.096 1.00 1.54 H new ATOM 0 HA SER A 28 -15.570 4.644 -4.466 1.00 1.65 H new ATOM 0 HB2 SER A 28 -17.924 3.278 -5.359 1.00 2.00 H new ATOM 0 HB3 SER A 28 -17.119 4.608 -6.167 1.00 2.00 H new ATOM 0 HG SER A 28 -17.098 2.646 -7.471 1.00 0.84 H new ATOM 428 N ALA A 29 -16.301 1.735 -3.223 1.00 0.99 N ATOM 429 CA ALA A 29 -16.830 1.073 -1.994 1.00 0.71 C ATOM 430 C ALA A 29 -15.940 1.401 -0.791 1.00 0.68 C ATOM 431 O ALA A 29 -16.383 1.373 0.339 1.00 0.81 O ATOM 432 CB ALA A 29 -16.855 -0.439 -2.213 1.00 0.33 C ATOM 0 H ALA A 29 -15.832 1.119 -3.887 1.00 0.99 H new ATOM 0 HA ALA A 29 -17.838 1.437 -1.795 1.00 0.71 H new ATOM 0 HB1 ALA A 29 -17.240 -0.930 -1.319 1.00 0.33 H new ATOM 0 HB2 ALA A 29 -17.498 -0.673 -3.061 1.00 0.33 H new ATOM 0 HB3 ALA A 29 -15.844 -0.794 -2.415 1.00 0.33 H new ATOM 438 N ILE A 30 -14.699 1.705 -1.062 1.00 0.67 N ATOM 439 CA ILE A 30 -13.766 2.038 0.055 1.00 0.61 C ATOM 440 C ILE A 30 -13.886 3.524 0.413 1.00 1.02 C ATOM 441 O ILE A 30 -13.890 4.376 -0.453 1.00 1.24 O ATOM 442 CB ILE A 30 -12.327 1.734 -0.387 1.00 0.65 C ATOM 443 CG1 ILE A 30 -12.237 0.279 -0.895 1.00 0.60 C ATOM 444 CG2 ILE A 30 -11.363 1.944 0.797 1.00 0.56 C ATOM 445 CD1 ILE A 30 -12.765 -0.692 0.172 1.00 0.32 C ATOM 0 H ILE A 30 -14.293 1.737 -1.997 1.00 0.67 H new ATOM 0 HA ILE A 30 -14.021 1.440 0.930 1.00 0.61 H new ATOM 0 HB ILE A 30 -12.046 2.410 -1.195 1.00 0.65 H new ATOM 0 HG12 ILE A 30 -12.815 0.171 -1.813 1.00 0.60 H new ATOM 0 HG13 ILE A 30 -11.203 0.035 -1.139 1.00 0.60 H new ATOM 0 HG21 ILE A 30 -10.343 1.727 0.479 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -11.425 2.978 1.138 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -11.638 1.276 1.613 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -12.695 -1.714 -0.200 1.00 0.32 H new ATOM 0 HD12 ILE A 30 -12.169 -0.595 1.079 1.00 0.32 H new ATOM 0 HD13 ILE A 30 -13.806 -0.457 0.395 1.00 0.32 H new ATOM 457 N LYS A 31 -13.980 3.801 1.685 1.00 1.21 N ATOM 458 CA LYS A 31 -14.101 5.225 2.117 1.00 1.64 C ATOM 459 C LYS A 31 -12.713 5.811 2.400 1.00 1.77 C ATOM 460 O LYS A 31 -12.218 5.734 3.507 1.00 2.20 O ATOM 461 CB LYS A 31 -14.950 5.291 3.387 1.00 1.88 C ATOM 462 CG LYS A 31 -16.320 4.670 3.107 1.00 2.29 C ATOM 463 CD LYS A 31 -17.333 5.220 4.114 1.00 2.52 C ATOM 464 CE LYS A 31 -18.499 4.236 4.241 1.00 3.43 C ATOM 465 NZ LYS A 31 -19.035 3.887 2.896 1.00 3.78 N ATOM 0 H LYS A 31 -13.979 3.112 2.437 1.00 1.21 H new ATOM 0 HA LYS A 31 -14.573 5.803 1.323 1.00 1.64 H new ATOM 0 HB2 LYS A 31 -14.454 4.758 4.199 1.00 1.88 H new ATOM 0 HB3 LYS A 31 -15.065 6.326 3.709 1.00 1.88 H new ATOM 0 HG2 LYS A 31 -16.637 4.901 2.090 1.00 2.29 H new ATOM 0 HG3 LYS A 31 -16.264 3.584 3.185 1.00 2.29 H new ATOM 0 HD2 LYS A 31 -16.857 5.366 5.084 1.00 2.52 H new ATOM 0 HD3 LYS A 31 -17.697 6.194 3.787 1.00 2.52 H new ATOM 0 HE2 LYS A 31 -18.166 3.333 4.752 1.00 3.43 H new ATOM 0 HE3 LYS A 31 -19.288 4.675 4.851 1.00 3.43 H new ATOM 0 HZ1 LYS A 31 -19.993 3.495 2.995 1.00 3.78 H new ATOM 0 HZ2 LYS A 31 -19.070 4.741 2.304 1.00 3.78 H new ATOM 0 HZ3 LYS A 31 -18.417 3.180 2.449 1.00 3.78 H new ATOM 479 N GLY A 32 -12.116 6.386 1.391 1.00 1.46 N ATOM 480 CA GLY A 32 -10.763 6.981 1.583 1.00 1.55 C ATOM 481 C GLY A 32 -10.819 8.114 2.609 1.00 1.84 C ATOM 482 O GLY A 32 -11.164 9.233 2.284 1.00 1.83 O ATOM 0 H GLY A 32 -12.502 6.469 0.451 1.00 1.46 H new ATOM 0 HA2 GLY A 32 -10.065 6.213 1.917 1.00 1.55 H new ATOM 0 HA3 GLY A 32 -10.388 7.361 0.633 1.00 1.55 H new ATOM 486 N THR A 33 -10.476 7.802 3.829 1.00 2.14 N ATOM 487 CA THR A 33 -10.503 8.851 4.890 1.00 2.45 C ATOM 488 C THR A 33 -9.343 9.833 4.692 1.00 2.36 C ATOM 489 O THR A 33 -9.271 10.853 5.348 1.00 2.64 O ATOM 490 CB THR A 33 -10.374 8.181 6.261 1.00 2.37 C ATOM 491 OG1 THR A 33 -9.222 7.350 6.153 1.00 1.79 O ATOM 492 CG2 THR A 33 -11.536 7.229 6.531 1.00 2.72 C ATOM 0 H THR A 33 -10.181 6.875 4.136 1.00 2.14 H new ATOM 0 HA THR A 33 -11.444 9.398 4.830 1.00 2.45 H new ATOM 0 HB THR A 33 -10.338 8.939 7.043 1.00 2.37 H new ATOM 0 HG1 THR A 33 -9.073 6.885 7.003 1.00 1.79 H new ATOM 0 HG21 THR A 33 -11.411 6.772 7.513 1.00 2.72 H new ATOM 0 HG22 THR A 33 -12.474 7.783 6.506 1.00 2.72 H new ATOM 0 HG23 THR A 33 -11.554 6.451 5.768 1.00 2.72 H new ATOM 500 N GLY A 34 -8.461 9.504 3.788 1.00 2.06 N ATOM 501 CA GLY A 34 -7.302 10.405 3.533 1.00 2.09 C ATOM 502 C GLY A 34 -7.768 11.860 3.443 1.00 2.48 C ATOM 503 O GLY A 34 -8.935 12.129 3.242 1.00 2.60 O ATOM 0 H GLY A 34 -8.492 8.658 3.219 1.00 2.06 H new ATOM 0 HA2 GLY A 34 -6.569 10.300 4.333 1.00 2.09 H new ATOM 0 HA3 GLY A 34 -6.806 10.117 2.606 1.00 2.09 H new ATOM 507 N VAL A 35 -6.843 12.768 3.593 1.00 2.79 N ATOM 508 CA VAL A 35 -7.216 14.212 3.519 1.00 3.21 C ATOM 509 C VAL A 35 -7.689 14.565 2.105 1.00 2.87 C ATOM 510 O VAL A 35 -6.941 14.462 1.154 1.00 2.18 O ATOM 511 CB VAL A 35 -5.997 15.062 3.875 1.00 3.61 C ATOM 512 CG1 VAL A 35 -6.372 16.542 3.787 1.00 4.02 C ATOM 513 CG2 VAL A 35 -5.557 14.738 5.305 1.00 4.05 C ATOM 0 H VAL A 35 -5.855 12.578 3.762 1.00 2.79 H new ATOM 0 HA VAL A 35 -8.026 14.410 4.221 1.00 3.21 H new ATOM 0 HB VAL A 35 -5.184 14.847 3.182 1.00 3.61 H new ATOM 0 HG11 VAL A 35 -5.505 17.153 4.040 1.00 4.02 H new ATOM 0 HG12 VAL A 35 -6.697 16.775 2.773 1.00 4.02 H new ATOM 0 HG13 VAL A 35 -7.182 16.754 4.485 1.00 4.02 H new ATOM 0 HG21 VAL A 35 -4.687 15.342 5.564 1.00 4.05 H new ATOM 0 HG22 VAL A 35 -6.371 14.960 5.995 1.00 4.05 H new ATOM 0 HG23 VAL A 35 -5.299 13.681 5.376 1.00 4.05 H new ATOM 523 N GLY A 36 -8.924 14.973 2.000 1.00 3.45 N ATOM 524 CA GLY A 36 -9.462 15.335 0.659 1.00 3.18 C ATOM 525 C GLY A 36 -10.157 14.133 0.018 1.00 2.91 C ATOM 526 O GLY A 36 -10.777 14.250 -1.020 1.00 2.95 O ATOM 0 H GLY A 36 -9.578 15.071 2.777 1.00 3.45 H new ATOM 0 HA2 GLY A 36 -10.166 16.161 0.754 1.00 3.18 H new ATOM 0 HA3 GLY A 36 -8.652 15.679 0.016 1.00 3.18 H new ATOM 530 N GLY A 37 -10.037 12.998 0.652 1.00 2.69 N ATOM 531 CA GLY A 37 -10.685 11.777 0.093 1.00 2.47 C ATOM 532 C GLY A 37 -9.700 11.007 -0.789 1.00 2.15 C ATOM 533 O GLY A 37 -10.091 10.160 -1.568 1.00 2.13 O ATOM 0 H GLY A 37 -9.524 12.863 1.523 1.00 2.69 H new ATOM 0 HA2 GLY A 37 -11.033 11.138 0.905 1.00 2.47 H new ATOM 0 HA3 GLY A 37 -11.562 12.058 -0.490 1.00 2.47 H new ATOM 537 N ARG A 38 -8.440 11.318 -0.647 1.00 2.04 N ATOM 538 CA ARG A 38 -7.415 10.611 -1.471 1.00 1.85 C ATOM 539 C ARG A 38 -7.250 9.168 -0.986 1.00 1.50 C ATOM 540 O ARG A 38 -6.747 8.927 0.093 1.00 1.00 O ATOM 541 CB ARG A 38 -6.082 11.347 -1.348 1.00 2.11 C ATOM 542 CG ARG A 38 -6.074 12.537 -2.310 1.00 2.82 C ATOM 543 CD ARG A 38 -4.889 13.445 -1.975 1.00 3.12 C ATOM 544 NE ARG A 38 -4.862 14.579 -2.941 1.00 4.24 N ATOM 545 CZ ARG A 38 -5.679 15.582 -2.776 1.00 5.63 C ATOM 546 NH1 ARG A 38 -6.536 15.542 -1.792 1.00 6.43 N ATOM 547 NH2 ARG A 38 -5.612 16.592 -3.599 1.00 6.44 N ATOM 0 H ARG A 38 -8.078 12.022 -0.004 1.00 2.04 H new ATOM 0 HA ARG A 38 -7.737 10.597 -2.512 1.00 1.85 H new ATOM 0 HB2 ARG A 38 -5.936 11.691 -0.324 1.00 2.11 H new ATOM 0 HB3 ARG A 38 -5.258 10.672 -1.578 1.00 2.11 H new ATOM 0 HG2 ARG A 38 -6.000 12.187 -3.340 1.00 2.82 H new ATOM 0 HG3 ARG A 38 -7.008 13.093 -2.228 1.00 2.82 H new ATOM 0 HD2 ARG A 38 -4.978 13.820 -0.956 1.00 3.12 H new ATOM 0 HD3 ARG A 38 -3.957 12.883 -2.027 1.00 3.12 H new ATOM 0 HE ARG A 38 -4.210 14.571 -3.725 1.00 4.24 H new ATOM 0 HH11 ARG A 38 -6.559 14.736 -1.168 1.00 6.43 H new ATOM 0 HH12 ARG A 38 -7.183 16.317 -1.647 1.00 6.43 H new ATOM 0 HH21 ARG A 38 -4.929 16.588 -4.356 1.00 6.44 H new ATOM 0 HH22 ARG A 38 -6.243 17.385 -3.485 1.00 6.44 H new ATOM 561 N LEU A 39 -7.677 8.239 -1.797 1.00 1.79 N ATOM 562 CA LEU A 39 -7.553 6.805 -1.400 1.00 1.48 C ATOM 563 C LEU A 39 -6.088 6.471 -1.090 1.00 1.43 C ATOM 564 O LEU A 39 -5.185 7.075 -1.634 1.00 1.91 O ATOM 565 CB LEU A 39 -8.055 5.925 -2.553 1.00 1.43 C ATOM 566 CG LEU A 39 -8.000 4.442 -2.148 1.00 1.11 C ATOM 567 CD1 LEU A 39 -8.926 4.196 -0.952 1.00 0.97 C ATOM 568 CD2 LEU A 39 -8.470 3.585 -3.325 1.00 1.20 C ATOM 0 H LEU A 39 -8.102 8.407 -2.709 1.00 1.79 H new ATOM 0 HA LEU A 39 -8.150 6.619 -0.507 1.00 1.48 H new ATOM 0 HB2 LEU A 39 -9.077 6.201 -2.814 1.00 1.43 H new ATOM 0 HB3 LEU A 39 -7.444 6.091 -3.440 1.00 1.43 H new ATOM 0 HG LEU A 39 -6.978 4.179 -1.876 1.00 1.11 H new ATOM 0 HD11 LEU A 39 -8.883 3.144 -0.669 1.00 0.97 H new ATOM 0 HD12 LEU A 39 -8.606 4.811 -0.111 1.00 0.97 H new ATOM 0 HD13 LEU A 39 -9.949 4.457 -1.224 1.00 0.97 H new ATOM 0 HD21 LEU A 39 -8.434 2.532 -3.046 1.00 1.20 H new ATOM 0 HD22 LEU A 39 -9.493 3.856 -3.587 1.00 1.20 H new ATOM 0 HD23 LEU A 39 -7.819 3.756 -4.182 1.00 1.20 H new ATOM 580 N THR A 40 -5.890 5.515 -0.218 1.00 1.07 N ATOM 581 CA THR A 40 -4.495 5.119 0.146 1.00 1.02 C ATOM 582 C THR A 40 -4.366 3.592 0.151 1.00 0.93 C ATOM 583 O THR A 40 -5.251 2.891 -0.298 1.00 0.92 O ATOM 584 CB THR A 40 -4.169 5.662 1.541 1.00 0.92 C ATOM 585 OG1 THR A 40 -5.230 5.195 2.370 1.00 1.02 O ATOM 586 CG2 THR A 40 -4.262 7.184 1.586 1.00 0.82 C ATOM 0 H THR A 40 -6.628 4.994 0.255 1.00 1.07 H new ATOM 0 HA THR A 40 -3.800 5.531 -0.586 1.00 1.02 H new ATOM 0 HB THR A 40 -3.167 5.351 1.836 1.00 0.92 H new ATOM 0 HG1 THR A 40 -5.917 5.890 2.445 1.00 1.02 H new ATOM 0 HG21 THR A 40 -4.024 7.533 2.591 1.00 0.82 H new ATOM 0 HG22 THR A 40 -3.555 7.613 0.876 1.00 0.82 H new ATOM 0 HG23 THR A 40 -5.273 7.495 1.324 1.00 0.82 H new ATOM 594 N ARG A 41 -3.263 3.110 0.655 1.00 0.95 N ATOM 595 CA ARG A 41 -3.060 1.632 0.694 1.00 1.06 C ATOM 596 C ARG A 41 -3.496 1.072 2.052 1.00 0.92 C ATOM 597 O ARG A 41 -3.907 -0.067 2.154 1.00 1.04 O ATOM 598 CB ARG A 41 -1.581 1.325 0.469 1.00 1.37 C ATOM 599 CG ARG A 41 -1.396 -0.189 0.342 1.00 1.48 C ATOM 600 CD ARG A 41 0.083 -0.496 0.097 1.00 2.08 C ATOM 601 NE ARG A 41 0.377 -1.875 0.578 1.00 1.68 N ATOM 602 CZ ARG A 41 1.173 -2.042 1.598 1.00 1.23 C ATOM 603 NH1 ARG A 41 1.132 -1.179 2.578 1.00 1.32 N ATOM 604 NH2 ARG A 41 1.983 -3.064 1.606 1.00 1.80 N ATOM 0 H ARG A 41 -2.500 3.668 1.038 1.00 0.95 H new ATOM 0 HA ARG A 41 -3.661 1.167 -0.088 1.00 1.06 H new ATOM 0 HB2 ARG A 41 -1.227 1.824 -0.433 1.00 1.37 H new ATOM 0 HB3 ARG A 41 -0.987 1.708 1.299 1.00 1.37 H new ATOM 0 HG2 ARG A 41 -1.738 -0.687 1.250 1.00 1.48 H new ATOM 0 HG3 ARG A 41 -2.001 -0.574 -0.479 1.00 1.48 H new ATOM 0 HD2 ARG A 41 0.315 -0.410 -0.965 1.00 2.08 H new ATOM 0 HD3 ARG A 41 0.709 0.227 0.620 1.00 2.08 H new ATOM 0 HE ARG A 41 -0.040 -2.682 0.114 1.00 1.68 H new ATOM 0 HH11 ARG A 41 0.485 -0.391 2.537 1.00 1.32 H new ATOM 0 HH12 ARG A 41 1.747 -1.293 3.384 1.00 1.32 H new ATOM 0 HH21 ARG A 41 1.987 -3.717 0.823 1.00 1.80 H new ATOM 0 HH22 ARG A 41 2.612 -3.210 2.395 1.00 1.80 H new ATOM 618 N GLU A 42 -3.398 1.886 3.066 1.00 0.75 N ATOM 619 CA GLU A 42 -3.802 1.416 4.424 1.00 0.82 C ATOM 620 C GLU A 42 -5.329 1.353 4.531 1.00 0.68 C ATOM 621 O GLU A 42 -5.872 1.269 5.615 1.00 0.66 O ATOM 622 CB GLU A 42 -3.260 2.389 5.471 1.00 0.83 C ATOM 623 CG GLU A 42 -1.732 2.408 5.396 1.00 1.69 C ATOM 624 CD GLU A 42 -1.179 3.228 6.563 1.00 1.51 C ATOM 625 OE1 GLU A 42 -1.686 4.323 6.743 1.00 1.55 O ATOM 626 OE2 GLU A 42 -0.282 2.714 7.209 1.00 2.26 O ATOM 0 H GLU A 42 -3.060 2.847 3.017 1.00 0.75 H new ATOM 0 HA GLU A 42 -3.395 0.419 4.594 1.00 0.82 H new ATOM 0 HB2 GLU A 42 -3.657 3.389 5.296 1.00 0.83 H new ATOM 0 HB3 GLU A 42 -3.584 2.087 6.467 1.00 0.83 H new ATOM 0 HG2 GLU A 42 -1.342 1.391 5.434 1.00 1.69 H new ATOM 0 HG3 GLU A 42 -1.408 2.838 4.448 1.00 1.69 H new ATOM 633 N ASP A 43 -5.987 1.399 3.398 1.00 0.67 N ATOM 634 CA ASP A 43 -7.483 1.345 3.402 1.00 0.62 C ATOM 635 C ASP A 43 -7.986 0.286 2.413 1.00 0.72 C ATOM 636 O ASP A 43 -9.133 -0.112 2.464 1.00 1.00 O ATOM 637 CB ASP A 43 -8.032 2.713 3.002 1.00 0.47 C ATOM 638 CG ASP A 43 -7.764 3.714 4.128 1.00 0.99 C ATOM 639 OD1 ASP A 43 -7.868 3.289 5.266 1.00 2.18 O ATOM 640 OD2 ASP A 43 -7.472 4.848 3.786 1.00 0.27 O ATOM 0 H ASP A 43 -5.556 1.471 2.476 1.00 0.67 H new ATOM 0 HA ASP A 43 -7.826 1.080 4.402 1.00 0.62 H new ATOM 0 HB2 ASP A 43 -7.561 3.051 2.079 1.00 0.47 H new ATOM 0 HB3 ASP A 43 -9.102 2.645 2.807 1.00 0.47 H new ATOM 645 N VAL A 44 -7.116 -0.147 1.536 1.00 0.69 N ATOM 646 CA VAL A 44 -7.529 -1.177 0.532 1.00 1.04 C ATOM 647 C VAL A 44 -6.998 -2.558 0.934 1.00 1.59 C ATOM 648 O VAL A 44 -7.643 -3.562 0.708 1.00 1.76 O ATOM 649 CB VAL A 44 -6.964 -0.794 -0.834 1.00 1.23 C ATOM 650 CG1 VAL A 44 -7.413 -1.826 -1.871 1.00 1.62 C ATOM 651 CG2 VAL A 44 -7.496 0.584 -1.231 1.00 1.03 C ATOM 0 H VAL A 44 -6.147 0.164 1.471 1.00 0.69 H new ATOM 0 HA VAL A 44 -8.617 -1.219 0.490 1.00 1.04 H new ATOM 0 HB VAL A 44 -5.875 -0.768 -0.788 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -7.012 -1.558 -2.849 1.00 1.62 H new ATOM 0 HG12 VAL A 44 -7.045 -2.812 -1.586 1.00 1.62 H new ATOM 0 HG13 VAL A 44 -8.502 -1.845 -1.918 1.00 1.62 H new ATOM 0 HG21 VAL A 44 -7.095 0.862 -2.206 1.00 1.03 H new ATOM 0 HG22 VAL A 44 -8.584 0.553 -1.282 1.00 1.03 H new ATOM 0 HG23 VAL A 44 -7.188 1.321 -0.489 1.00 1.03 H new ATOM 661 N GLU A 45 -5.833 -2.577 1.521 1.00 1.89 N ATOM 662 CA GLU A 45 -5.246 -3.885 1.939 1.00 2.47 C ATOM 663 C GLU A 45 -5.889 -4.365 3.244 1.00 2.36 C ATOM 664 O GLU A 45 -6.153 -5.539 3.414 1.00 2.40 O ATOM 665 CB GLU A 45 -3.739 -3.713 2.143 1.00 3.22 C ATOM 666 CG GLU A 45 -3.115 -5.067 2.500 1.00 3.61 C ATOM 667 CD GLU A 45 -3.287 -5.326 3.997 1.00 2.92 C ATOM 668 OE1 GLU A 45 -2.888 -4.451 4.747 1.00 2.11 O ATOM 669 OE2 GLU A 45 -3.806 -6.386 4.307 1.00 3.52 O ATOM 0 H GLU A 45 -5.266 -1.755 1.728 1.00 1.89 H new ATOM 0 HA GLU A 45 -5.435 -4.627 1.163 1.00 2.47 H new ATOM 0 HB2 GLU A 45 -3.281 -3.317 1.237 1.00 3.22 H new ATOM 0 HB3 GLU A 45 -3.549 -2.992 2.938 1.00 3.22 H new ATOM 0 HG2 GLU A 45 -3.590 -5.862 1.925 1.00 3.61 H new ATOM 0 HG3 GLU A 45 -2.057 -5.073 2.238 1.00 3.61 H new ATOM 676 N LYS A 46 -6.128 -3.447 4.139 1.00 2.36 N ATOM 677 CA LYS A 46 -6.752 -3.836 5.439 1.00 2.55 C ATOM 678 C LYS A 46 -8.275 -3.927 5.293 1.00 1.86 C ATOM 679 O LYS A 46 -8.956 -4.413 6.172 1.00 2.15 O ATOM 680 CB LYS A 46 -6.401 -2.790 6.495 1.00 3.18 C ATOM 681 CG LYS A 46 -5.242 -3.309 7.349 1.00 4.39 C ATOM 682 CD LYS A 46 -4.746 -2.186 8.261 1.00 4.95 C ATOM 683 CE LYS A 46 -3.376 -1.711 7.774 1.00 6.54 C ATOM 684 NZ LYS A 46 -2.393 -2.832 7.808 1.00 7.85 N ATOM 0 H LYS A 46 -5.922 -2.454 4.031 1.00 2.36 H new ATOM 0 HA LYS A 46 -6.371 -4.812 5.741 1.00 2.55 H new ATOM 0 HB2 LYS A 46 -6.124 -1.851 6.016 1.00 3.18 H new ATOM 0 HB3 LYS A 46 -7.268 -2.584 7.123 1.00 3.18 H new ATOM 0 HG2 LYS A 46 -5.568 -4.161 7.946 1.00 4.39 H new ATOM 0 HG3 LYS A 46 -4.432 -3.659 6.709 1.00 4.39 H new ATOM 0 HD2 LYS A 46 -5.454 -1.358 8.256 1.00 4.95 H new ATOM 0 HD3 LYS A 46 -4.677 -2.540 9.290 1.00 4.95 H new ATOM 0 HE2 LYS A 46 -3.459 -1.323 6.759 1.00 6.54 H new ATOM 0 HE3 LYS A 46 -3.024 -0.892 8.401 1.00 6.54 H new ATOM 0 HZ1 LYS A 46 -1.458 -2.466 8.080 1.00 7.85 H new ATOM 0 HZ2 LYS A 46 -2.701 -3.543 8.501 1.00 7.85 H new ATOM 0 HZ3 LYS A 46 -2.333 -3.270 6.867 1.00 7.85 H new ATOM 698 N HIS A 47 -8.775 -3.456 4.183 1.00 1.27 N ATOM 699 CA HIS A 47 -10.251 -3.510 3.965 1.00 1.16 C ATOM 700 C HIS A 47 -10.699 -4.956 3.732 1.00 0.92 C ATOM 701 O HIS A 47 -11.785 -5.342 4.116 1.00 1.49 O ATOM 702 CB HIS A 47 -10.608 -2.663 2.745 1.00 1.11 C ATOM 703 CG HIS A 47 -11.848 -3.248 2.067 1.00 0.87 C ATOM 704 ND1 HIS A 47 -13.032 -2.946 2.348 1.00 0.64 N ATOM 705 CD2 HIS A 47 -11.942 -4.182 1.051 1.00 0.95 C ATOM 706 CE1 HIS A 47 -13.857 -3.585 1.624 1.00 0.59 C ATOM 707 NE2 HIS A 47 -13.250 -4.401 0.765 1.00 0.82 N ATOM 0 H HIS A 47 -8.234 -3.040 3.425 1.00 1.27 H new ATOM 0 HA HIS A 47 -10.758 -3.122 4.848 1.00 1.16 H new ATOM 0 HB2 HIS A 47 -10.796 -1.633 3.046 1.00 1.11 H new ATOM 0 HB3 HIS A 47 -9.773 -2.643 2.045 1.00 1.11 H new ATOM 0 HD2 HIS A 47 -11.106 -4.661 0.563 1.00 0.95 H new ATOM 0 HE1 HIS A 47 -14.929 -3.478 1.697 1.00 0.59 H new ATOM 0 HE2 HIS A 47 -13.661 -5.027 0.073 1.00 0.82 H new ATOM 715 N LEU A 48 -9.851 -5.725 3.105 1.00 0.68 N ATOM 716 CA LEU A 48 -10.212 -7.148 2.840 1.00 1.24 C ATOM 717 C LEU A 48 -10.809 -7.785 4.099 1.00 1.61 C ATOM 718 O LEU A 48 -10.171 -7.843 5.131 1.00 1.34 O ATOM 719 CB LEU A 48 -8.956 -7.914 2.427 1.00 1.39 C ATOM 720 CG LEU A 48 -8.547 -7.484 1.017 1.00 1.23 C ATOM 721 CD1 LEU A 48 -7.024 -7.546 0.892 1.00 1.30 C ATOM 722 CD2 LEU A 48 -9.175 -8.436 -0.003 1.00 1.67 C ATOM 0 H LEU A 48 -8.933 -5.434 2.768 1.00 0.68 H new ATOM 0 HA LEU A 48 -10.952 -7.188 2.040 1.00 1.24 H new ATOM 0 HB2 LEU A 48 -8.147 -7.716 3.130 1.00 1.39 H new ATOM 0 HB3 LEU A 48 -9.145 -8.987 2.453 1.00 1.39 H new ATOM 0 HG LEU A 48 -8.890 -6.466 0.830 1.00 1.23 H new ATOM 0 HD11 LEU A 48 -6.729 -7.240 -0.112 1.00 1.30 H new ATOM 0 HD12 LEU A 48 -6.571 -6.876 1.623 1.00 1.30 H new ATOM 0 HD13 LEU A 48 -6.685 -8.566 1.075 1.00 1.30 H new ATOM 0 HD21 LEU A 48 -8.886 -8.133 -1.009 1.00 1.67 H new ATOM 0 HD22 LEU A 48 -8.826 -9.452 0.184 1.00 1.67 H new ATOM 0 HD23 LEU A 48 -10.261 -8.402 0.088 1.00 1.67 H new