USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 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 USER MOD Single : A 23 HIS : no HD1:sc= -1.16 X(o=-1.2,f=-0.7) USER MOD Single : A 24 ASN : amide:sc= -0.311 K(o=-0.31,f=-2.5!) USER MOD Single : A 28 SER OG : rot 102:sc= 0.0674 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -161:sc= -0.108 (180deg=-0.781) USER MOD Single : A 47 HIS : no HD1:sc= -1.67 X(o=-1.7,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.677 -0.246 0.025 1.00 2.51 N ATOM 181 CA SER A 13 3.478 -1.518 -0.723 1.00 2.88 C ATOM 182 C SER A 13 3.757 -1.291 -2.235 1.00 2.32 C ATOM 183 O SER A 13 2.924 -0.743 -2.927 1.00 1.78 O ATOM 184 CB SER A 13 2.024 -1.955 -0.552 1.00 3.09 C ATOM 185 OG SER A 13 2.020 -3.317 -0.957 1.00 3.31 O ATOM 0 HA SER A 13 4.158 -2.279 -0.341 1.00 2.88 H new ATOM 0 HB2 SER A 13 1.694 -1.846 0.481 1.00 3.09 H new ATOM 0 HB3 SER A 13 1.353 -1.355 -1.166 1.00 3.09 H new ATOM 0 HG SER A 13 1.113 -3.680 -0.876 1.00 3.31 H new ATOM 191 N PRO A 14 4.928 -1.703 -2.729 1.00 2.53 N ATOM 192 CA PRO A 14 5.254 -1.513 -4.150 1.00 2.26 C ATOM 193 C PRO A 14 4.261 -2.271 -5.037 1.00 1.58 C ATOM 194 O PRO A 14 4.269 -2.131 -6.244 1.00 1.49 O ATOM 195 CB PRO A 14 6.673 -2.067 -4.323 1.00 2.75 C ATOM 196 CG PRO A 14 7.168 -2.521 -2.916 1.00 3.19 C ATOM 197 CD PRO A 14 5.988 -2.361 -1.940 1.00 3.16 C ATOM 0 HA PRO A 14 5.195 -0.465 -4.442 1.00 2.26 H new ATOM 0 HB2 PRO A 14 6.676 -2.905 -5.020 1.00 2.75 H new ATOM 0 HB3 PRO A 14 7.335 -1.306 -4.736 1.00 2.75 H new ATOM 0 HG2 PRO A 14 7.506 -3.557 -2.944 1.00 3.19 H new ATOM 0 HG3 PRO A 14 8.017 -1.918 -2.594 1.00 3.19 H new ATOM 0 HD2 PRO A 14 5.656 -3.327 -1.560 1.00 3.16 H new ATOM 0 HD3 PRO A 14 6.269 -1.759 -1.076 1.00 3.16 H new ATOM 205 N ALA A 15 3.427 -3.059 -4.414 1.00 1.50 N ATOM 206 CA ALA A 15 2.418 -3.829 -5.199 1.00 0.92 C ATOM 207 C ALA A 15 1.073 -3.096 -5.173 1.00 0.64 C ATOM 208 O ALA A 15 0.111 -3.532 -5.773 1.00 0.59 O ATOM 209 CB ALA A 15 2.255 -5.217 -4.581 1.00 1.29 C ATOM 0 H ALA A 15 3.400 -3.203 -3.405 1.00 1.50 H new ATOM 0 HA ALA A 15 2.754 -3.923 -6.232 1.00 0.92 H new ATOM 0 HB1 ALA A 15 1.519 -5.785 -5.150 1.00 1.29 H new ATOM 0 HB2 ALA A 15 3.211 -5.739 -4.602 1.00 1.29 H new ATOM 0 HB3 ALA A 15 1.918 -5.119 -3.549 1.00 1.29 H new ATOM 215 N ILE A 16 1.042 -1.994 -4.473 1.00 0.73 N ATOM 216 CA ILE A 16 -0.224 -1.207 -4.388 1.00 0.57 C ATOM 217 C ILE A 16 -0.842 -1.047 -5.781 1.00 0.30 C ATOM 218 O ILE A 16 -2.003 -0.714 -5.914 1.00 0.61 O ATOM 219 CB ILE A 16 0.084 0.173 -3.802 1.00 0.50 C ATOM 220 CG1 ILE A 16 -1.230 0.859 -3.417 1.00 0.70 C ATOM 221 CG2 ILE A 16 0.806 1.019 -4.853 1.00 0.19 C ATOM 222 CD1 ILE A 16 -0.921 2.219 -2.788 1.00 0.60 C ATOM 0 H ILE A 16 1.833 -1.606 -3.959 1.00 0.73 H new ATOM 0 HA ILE A 16 -0.933 -1.733 -3.748 1.00 0.57 H new ATOM 0 HB ILE A 16 0.717 0.066 -2.921 1.00 0.50 H new ATOM 0 HG12 ILE A 16 -1.859 0.987 -4.298 1.00 0.70 H new ATOM 0 HG13 ILE A 16 -1.786 0.238 -2.715 1.00 0.70 H new ATOM 0 HG21 ILE A 16 1.027 2.003 -4.439 1.00 0.19 H new ATOM 0 HG22 ILE A 16 1.736 0.528 -5.139 1.00 0.19 H new ATOM 0 HG23 ILE A 16 0.170 1.129 -5.731 1.00 0.19 H new ATOM 0 HD11 ILE A 16 -1.853 2.712 -2.512 1.00 0.60 H new ATOM 0 HD12 ILE A 16 -0.308 2.077 -1.898 1.00 0.60 H new ATOM 0 HD13 ILE A 16 -0.382 2.838 -3.505 1.00 0.60 H new ATOM 234 N ARG A 17 -0.050 -1.287 -6.790 1.00 0.16 N ATOM 235 CA ARG A 17 -0.573 -1.152 -8.181 1.00 0.33 C ATOM 236 C ARG A 17 -1.405 -2.382 -8.563 1.00 0.14 C ATOM 237 O ARG A 17 -2.507 -2.258 -9.059 1.00 0.44 O ATOM 238 CB ARG A 17 0.605 -1.015 -9.144 1.00 0.80 C ATOM 239 CG ARG A 17 1.464 0.177 -8.718 1.00 1.32 C ATOM 240 CD ARG A 17 2.707 0.243 -9.607 1.00 2.43 C ATOM 241 NE ARG A 17 2.286 0.508 -11.011 1.00 2.47 N ATOM 242 CZ ARG A 17 2.533 -0.382 -11.933 1.00 3.75 C ATOM 243 NH1 ARG A 17 2.258 -1.634 -11.690 1.00 4.81 N ATOM 244 NH2 ARG A 17 3.047 0.011 -13.067 1.00 4.25 N ATOM 0 H ARG A 17 0.928 -1.568 -6.714 1.00 0.16 H new ATOM 0 HA ARG A 17 -1.210 -0.269 -8.239 1.00 0.33 H new ATOM 0 HB2 ARG A 17 1.201 -1.928 -9.141 1.00 0.80 H new ATOM 0 HB3 ARG A 17 0.244 -0.873 -10.162 1.00 0.80 H new ATOM 0 HG2 ARG A 17 0.892 1.101 -8.802 1.00 1.32 H new ATOM 0 HG3 ARG A 17 1.755 0.076 -7.672 1.00 1.32 H new ATOM 0 HD2 ARG A 17 3.377 1.030 -9.260 1.00 2.43 H new ATOM 0 HD3 ARG A 17 3.260 -0.694 -9.551 1.00 2.43 H new ATOM 0 HE ARG A 17 1.809 1.377 -11.250 1.00 2.47 H new ATOM 0 HH11 ARG A 17 1.857 -1.903 -10.792 1.00 4.81 H new ATOM 0 HH12 ARG A 17 2.444 -2.344 -12.398 1.00 4.81 H new ATOM 0 HH21 ARG A 17 3.249 0.999 -13.220 1.00 4.25 H new ATOM 0 HH22 ARG A 17 3.247 -0.670 -13.800 1.00 4.25 H new ATOM 258 N ARG A 18 -0.859 -3.543 -8.323 1.00 0.35 N ATOM 259 CA ARG A 18 -1.603 -4.791 -8.672 1.00 0.59 C ATOM 260 C ARG A 18 -2.336 -5.338 -7.443 1.00 0.60 C ATOM 261 O ARG A 18 -2.901 -6.414 -7.484 1.00 0.69 O ATOM 262 CB ARG A 18 -0.612 -5.836 -9.181 1.00 0.85 C ATOM 263 CG ARG A 18 -0.264 -5.528 -10.639 1.00 1.28 C ATOM 264 CD ARG A 18 0.806 -6.513 -11.117 1.00 1.18 C ATOM 265 NE ARG A 18 1.106 -6.242 -12.550 1.00 1.41 N ATOM 266 CZ ARG A 18 2.300 -5.840 -12.890 1.00 1.19 C ATOM 267 NH1 ARG A 18 2.582 -4.568 -12.811 1.00 1.70 N ATOM 268 NH2 ARG A 18 3.171 -6.722 -13.297 1.00 1.67 N ATOM 0 H ARG A 18 0.061 -3.683 -7.905 1.00 0.35 H new ATOM 0 HA ARG A 18 -2.338 -4.564 -9.445 1.00 0.59 H new ATOM 0 HB2 ARG A 18 0.290 -5.828 -8.569 1.00 0.85 H new ATOM 0 HB3 ARG A 18 -1.043 -6.834 -9.100 1.00 0.85 H new ATOM 0 HG2 ARG A 18 -1.154 -5.608 -11.263 1.00 1.28 H new ATOM 0 HG3 ARG A 18 0.099 -4.504 -10.731 1.00 1.28 H new ATOM 0 HD2 ARG A 18 1.710 -6.408 -10.516 1.00 1.18 H new ATOM 0 HD3 ARG A 18 0.457 -7.538 -10.992 1.00 1.18 H new ATOM 0 HE ARG A 18 0.385 -6.369 -13.260 1.00 1.41 H new ATOM 0 HH11 ARG A 18 1.875 -3.908 -12.488 1.00 1.70 H new ATOM 0 HH12 ARG A 18 3.510 -4.234 -13.072 1.00 1.70 H new ATOM 0 HH21 ARG A 18 2.914 -7.708 -13.345 1.00 1.67 H new ATOM 0 HH22 ARG A 18 4.109 -6.426 -13.567 1.00 1.67 H new ATOM 282 N LEU A 19 -2.314 -4.589 -6.376 1.00 0.52 N ATOM 283 CA LEU A 19 -3.006 -5.056 -5.140 1.00 0.57 C ATOM 284 C LEU A 19 -4.525 -4.903 -5.289 1.00 0.73 C ATOM 285 O LEU A 19 -5.284 -5.420 -4.496 1.00 1.27 O ATOM 286 CB LEU A 19 -2.524 -4.225 -3.952 1.00 0.40 C ATOM 287 CG LEU A 19 -2.677 -5.045 -2.669 1.00 0.30 C ATOM 288 CD1 LEU A 19 -1.396 -5.845 -2.427 1.00 0.04 C ATOM 289 CD2 LEU A 19 -2.910 -4.098 -1.491 1.00 0.48 C ATOM 0 H LEU A 19 -1.852 -3.682 -6.305 1.00 0.52 H new ATOM 0 HA LEU A 19 -2.774 -6.108 -4.977 1.00 0.57 H new ATOM 0 HB2 LEU A 19 -1.482 -3.938 -4.092 1.00 0.40 H new ATOM 0 HB3 LEU A 19 -3.101 -3.303 -3.880 1.00 0.40 H new ATOM 0 HG LEU A 19 -3.523 -5.726 -2.766 1.00 0.30 H new ATOM 0 HD11 LEU A 19 -1.500 -6.431 -1.514 1.00 0.04 H new ATOM 0 HD12 LEU A 19 -1.220 -6.514 -3.269 1.00 0.04 H new ATOM 0 HD13 LEU A 19 -0.554 -5.161 -2.325 1.00 0.04 H new ATOM 0 HD21 LEU A 19 -3.020 -4.678 -0.574 1.00 0.48 H new ATOM 0 HD22 LEU A 19 -2.060 -3.422 -1.394 1.00 0.48 H new ATOM 0 HD23 LEU A 19 -3.817 -3.518 -1.664 1.00 0.48 H new ATOM 301 N LEU A 20 -4.933 -4.193 -6.305 1.00 0.41 N ATOM 302 CA LEU A 20 -6.399 -3.998 -6.519 1.00 0.50 C ATOM 303 C LEU A 20 -6.932 -5.036 -7.514 1.00 0.67 C ATOM 304 O LEU A 20 -8.085 -5.413 -7.460 1.00 0.85 O ATOM 305 CB LEU A 20 -6.639 -2.593 -7.071 1.00 0.42 C ATOM 306 CG LEU A 20 -6.704 -1.600 -5.909 1.00 0.51 C ATOM 307 CD1 LEU A 20 -6.242 -0.225 -6.396 1.00 0.41 C ATOM 308 CD2 LEU A 20 -8.148 -1.499 -5.413 1.00 0.67 C ATOM 0 H LEU A 20 -4.325 -3.744 -6.990 1.00 0.41 H new ATOM 0 HA LEU A 20 -6.921 -4.120 -5.570 1.00 0.50 H new ATOM 0 HB2 LEU A 20 -5.838 -2.317 -7.756 1.00 0.42 H new ATOM 0 HB3 LEU A 20 -7.568 -2.567 -7.640 1.00 0.42 H new ATOM 0 HG LEU A 20 -6.059 -1.939 -5.098 1.00 0.51 H new ATOM 0 HD11 LEU A 20 -6.286 0.487 -5.572 1.00 0.41 H new ATOM 0 HD12 LEU A 20 -5.217 -0.294 -6.761 1.00 0.41 H new ATOM 0 HD13 LEU A 20 -6.893 0.113 -7.202 1.00 0.41 H new ATOM 0 HD21 LEU A 20 -8.200 -0.792 -4.585 1.00 0.67 H new ATOM 0 HD22 LEU A 20 -8.788 -1.154 -6.225 1.00 0.67 H new ATOM 0 HD23 LEU A 20 -8.486 -2.479 -5.076 1.00 0.67 H new ATOM 320 N ALA A 21 -6.079 -5.474 -8.400 1.00 0.65 N ATOM 321 CA ALA A 21 -6.523 -6.484 -9.406 1.00 0.84 C ATOM 322 C ALA A 21 -6.192 -7.900 -8.921 1.00 0.74 C ATOM 323 O ALA A 21 -6.979 -8.811 -9.078 1.00 1.19 O ATOM 324 CB ALA A 21 -5.804 -6.219 -10.728 1.00 1.03 C ATOM 0 H ALA A 21 -5.105 -5.181 -8.472 1.00 0.65 H new ATOM 0 HA ALA A 21 -7.601 -6.403 -9.543 1.00 0.84 H new ATOM 0 HB1 ALA A 21 -6.122 -6.952 -11.469 1.00 1.03 H new ATOM 0 HB2 ALA A 21 -6.049 -5.217 -11.081 1.00 1.03 H new ATOM 0 HB3 ALA A 21 -4.727 -6.298 -10.579 1.00 1.03 H new ATOM 330 N GLU A 22 -5.033 -8.052 -8.343 1.00 0.43 N ATOM 331 CA GLU A 22 -4.635 -9.402 -7.844 1.00 0.44 C ATOM 332 C GLU A 22 -5.768 -10.014 -7.012 1.00 0.38 C ATOM 333 O GLU A 22 -6.087 -11.178 -7.155 1.00 0.52 O ATOM 334 CB GLU A 22 -3.379 -9.261 -6.979 1.00 0.49 C ATOM 335 CG GLU A 22 -3.202 -10.519 -6.118 1.00 0.37 C ATOM 336 CD GLU A 22 -3.485 -11.762 -6.964 1.00 2.01 C ATOM 337 OE1 GLU A 22 -2.945 -11.808 -8.057 1.00 2.66 O ATOM 338 OE2 GLU A 22 -4.225 -12.597 -6.470 1.00 3.05 O ATOM 0 H GLU A 22 -4.349 -7.310 -8.195 1.00 0.43 H new ATOM 0 HA GLU A 22 -4.432 -10.056 -8.692 1.00 0.44 H new ATOM 0 HB2 GLU A 22 -2.504 -9.116 -7.612 1.00 0.49 H new ATOM 0 HB3 GLU A 22 -3.461 -8.381 -6.342 1.00 0.49 H new ATOM 0 HG2 GLU A 22 -2.188 -10.560 -5.720 1.00 0.37 H new ATOM 0 HG3 GLU A 22 -3.878 -10.486 -5.264 1.00 0.37 H new ATOM 345 N HIS A 23 -6.353 -9.214 -6.161 1.00 0.23 N ATOM 346 CA HIS A 23 -7.463 -9.732 -5.306 1.00 0.31 C ATOM 347 C HIS A 23 -8.822 -9.363 -5.913 1.00 0.34 C ATOM 348 O HIS A 23 -9.854 -9.592 -5.315 1.00 0.34 O ATOM 349 CB HIS A 23 -7.342 -9.117 -3.915 1.00 0.37 C ATOM 350 CG HIS A 23 -5.941 -9.395 -3.362 1.00 0.46 C ATOM 351 ND1 HIS A 23 -5.536 -10.509 -2.954 1.00 0.44 N ATOM 352 CD2 HIS A 23 -4.872 -8.536 -3.197 1.00 0.68 C ATOM 353 CE1 HIS A 23 -4.330 -10.443 -2.554 1.00 0.51 C ATOM 354 NE2 HIS A 23 -3.825 -9.219 -2.672 1.00 0.67 N ATOM 0 H HIS A 23 -6.114 -8.232 -6.021 1.00 0.23 H new ATOM 0 HA HIS A 23 -7.393 -10.818 -5.244 1.00 0.31 H new ATOM 0 HB2 HIS A 23 -7.521 -8.043 -3.962 1.00 0.37 H new ATOM 0 HB3 HIS A 23 -8.098 -9.537 -3.251 1.00 0.37 H new ATOM 0 HD2 HIS A 23 -4.870 -7.485 -3.447 1.00 0.68 H new ATOM 0 HE1 HIS A 23 -3.779 -11.286 -2.163 1.00 0.51 H new ATOM 0 HE2 HIS A 23 -2.893 -8.882 -2.431 1.00 0.67 H new ATOM 362 N ASN A 24 -8.790 -8.799 -7.089 1.00 0.53 N ATOM 363 CA ASN A 24 -10.072 -8.410 -7.750 1.00 0.61 C ATOM 364 C ASN A 24 -10.937 -7.587 -6.789 1.00 0.49 C ATOM 365 O ASN A 24 -11.920 -8.073 -6.264 1.00 0.63 O ATOM 366 CB ASN A 24 -10.827 -9.673 -8.161 1.00 0.74 C ATOM 367 CG ASN A 24 -9.845 -10.671 -8.778 1.00 1.64 C ATOM 368 OD1 ASN A 24 -9.120 -11.355 -8.084 1.00 2.93 O ATOM 369 ND2 ASN A 24 -9.790 -10.785 -10.077 1.00 1.60 N ATOM 0 H ASN A 24 -7.943 -8.592 -7.618 1.00 0.53 H new ATOM 0 HA ASN A 24 -9.852 -7.805 -8.630 1.00 0.61 H new ATOM 0 HB2 ASN A 24 -11.317 -10.116 -7.294 1.00 0.74 H new ATOM 0 HB3 ASN A 24 -11.610 -9.425 -8.878 1.00 0.74 H new ATOM 0 HD21 ASN A 24 -9.141 -11.446 -10.504 1.00 1.60 H new ATOM 0 HD22 ASN A 24 -10.396 -10.213 -10.665 1.00 1.60 H new ATOM 376 N LEU A 25 -10.552 -6.357 -6.581 1.00 0.43 N ATOM 377 CA LEU A 25 -11.339 -5.482 -5.661 1.00 0.33 C ATOM 378 C LEU A 25 -11.404 -4.056 -6.218 1.00 0.37 C ATOM 379 O LEU A 25 -10.395 -3.483 -6.582 1.00 0.47 O ATOM 380 CB LEU A 25 -10.668 -5.461 -4.287 1.00 0.43 C ATOM 381 CG LEU A 25 -11.245 -6.586 -3.426 1.00 0.44 C ATOM 382 CD1 LEU A 25 -10.241 -6.947 -2.329 1.00 0.65 C ATOM 383 CD2 LEU A 25 -12.548 -6.110 -2.776 1.00 0.40 C ATOM 0 H LEU A 25 -9.733 -5.921 -7.004 1.00 0.43 H new ATOM 0 HA LEU A 25 -12.352 -5.875 -5.572 1.00 0.33 H new ATOM 0 HB2 LEU A 25 -9.590 -5.585 -4.394 1.00 0.43 H new ATOM 0 HB3 LEU A 25 -10.831 -4.497 -3.804 1.00 0.43 H new ATOM 0 HG LEU A 25 -11.442 -7.459 -4.049 1.00 0.44 H new ATOM 0 HD11 LEU A 25 -10.648 -7.749 -1.713 1.00 0.65 H new ATOM 0 HD12 LEU A 25 -9.308 -7.278 -2.785 1.00 0.65 H new ATOM 0 HD13 LEU A 25 -10.051 -6.072 -1.707 1.00 0.65 H new ATOM 0 HD21 LEU A 25 -12.962 -6.910 -2.162 1.00 0.40 H new ATOM 0 HD22 LEU A 25 -12.346 -5.240 -2.151 1.00 0.40 H new ATOM 0 HD23 LEU A 25 -13.265 -5.841 -3.552 1.00 0.40 H new ATOM 395 N ASP A 26 -12.589 -3.515 -6.273 1.00 0.42 N ATOM 396 CA ASP A 26 -12.738 -2.129 -6.805 1.00 0.54 C ATOM 397 C ASP A 26 -12.405 -1.106 -5.713 1.00 0.59 C ATOM 398 O ASP A 26 -12.660 -1.332 -4.548 1.00 0.99 O ATOM 399 CB ASP A 26 -14.177 -1.925 -7.273 1.00 0.63 C ATOM 400 CG ASP A 26 -14.180 -1.612 -8.771 1.00 1.69 C ATOM 401 OD1 ASP A 26 -13.698 -0.541 -9.101 1.00 2.84 O ATOM 402 OD2 ASP A 26 -14.665 -2.461 -9.500 1.00 1.81 O ATOM 0 H ASP A 26 -13.454 -3.966 -5.976 1.00 0.42 H new ATOM 0 HA ASP A 26 -12.052 -1.989 -7.641 1.00 0.54 H new ATOM 0 HB2 ASP A 26 -14.767 -2.820 -7.075 1.00 0.63 H new ATOM 0 HB3 ASP A 26 -14.640 -1.109 -6.718 1.00 0.63 H new ATOM 407 N ALA A 27 -11.844 0.001 -6.118 1.00 0.53 N ATOM 408 CA ALA A 27 -11.488 1.050 -5.118 1.00 0.49 C ATOM 409 C ALA A 27 -12.714 1.913 -4.798 1.00 0.27 C ATOM 410 O ALA A 27 -12.809 2.490 -3.733 1.00 0.18 O ATOM 411 CB ALA A 27 -10.381 1.932 -5.692 1.00 0.59 C ATOM 0 H ALA A 27 -11.618 0.224 -7.087 1.00 0.53 H new ATOM 0 HA ALA A 27 -11.145 0.571 -4.201 1.00 0.49 H new ATOM 0 HB1 ALA A 27 -10.116 2.701 -4.967 1.00 0.59 H new ATOM 0 HB2 ALA A 27 -9.505 1.321 -5.910 1.00 0.59 H new ATOM 0 HB3 ALA A 27 -10.731 2.404 -6.610 1.00 0.59 H new ATOM 417 N SER A 28 -13.627 1.978 -5.728 1.00 0.31 N ATOM 418 CA SER A 28 -14.852 2.798 -5.495 1.00 0.19 C ATOM 419 C SER A 28 -15.523 2.384 -4.181 1.00 0.15 C ATOM 420 O SER A 28 -16.043 3.209 -3.458 1.00 0.41 O ATOM 421 CB SER A 28 -15.824 2.586 -6.653 1.00 0.30 C ATOM 422 OG SER A 28 -14.986 2.451 -7.791 1.00 1.11 O ATOM 0 H SER A 28 -13.580 1.505 -6.630 1.00 0.31 H new ATOM 0 HA SER A 28 -14.574 3.850 -5.432 1.00 0.19 H new ATOM 0 HB2 SER A 28 -16.436 1.697 -6.501 1.00 0.30 H new ATOM 0 HB3 SER A 28 -16.507 3.429 -6.759 1.00 0.30 H new ATOM 0 HG SER A 28 -14.910 1.504 -8.031 1.00 1.11 H new ATOM 428 N ALA A 29 -15.496 1.109 -3.901 1.00 0.27 N ATOM 429 CA ALA A 29 -16.129 0.622 -2.640 1.00 0.45 C ATOM 430 C ALA A 29 -15.311 1.079 -1.428 1.00 0.42 C ATOM 431 O ALA A 29 -15.853 1.324 -0.368 1.00 0.45 O ATOM 432 CB ALA A 29 -16.187 -0.905 -2.669 1.00 0.65 C ATOM 0 H ALA A 29 -15.068 0.389 -4.484 1.00 0.27 H new ATOM 0 HA ALA A 29 -17.136 1.032 -2.561 1.00 0.45 H new ATOM 0 HB1 ALA A 29 -16.648 -1.269 -1.751 1.00 0.65 H new ATOM 0 HB2 ALA A 29 -16.777 -1.230 -3.526 1.00 0.65 H new ATOM 0 HB3 ALA A 29 -15.177 -1.306 -2.751 1.00 0.65 H new ATOM 438 N ILE A 30 -14.023 1.185 -1.610 1.00 0.37 N ATOM 439 CA ILE A 30 -13.158 1.626 -0.477 1.00 0.33 C ATOM 440 C ILE A 30 -13.233 3.149 -0.323 1.00 0.22 C ATOM 441 O ILE A 30 -13.569 3.851 -1.256 1.00 0.53 O ATOM 442 CB ILE A 30 -11.706 1.209 -0.765 1.00 0.37 C ATOM 443 CG1 ILE A 30 -11.670 -0.278 -1.170 1.00 0.63 C ATOM 444 CG2 ILE A 30 -10.835 1.439 0.487 1.00 0.36 C ATOM 445 CD1 ILE A 30 -12.406 -1.122 -0.123 1.00 0.74 C ATOM 0 H ILE A 30 -13.535 0.988 -2.484 1.00 0.37 H new ATOM 0 HA ILE A 30 -13.502 1.160 0.446 1.00 0.33 H new ATOM 0 HB ILE A 30 -11.311 1.813 -1.582 1.00 0.37 H new ATOM 0 HG12 ILE A 30 -12.135 -0.409 -2.147 1.00 0.63 H new ATOM 0 HG13 ILE A 30 -10.637 -0.614 -1.260 1.00 0.63 H new ATOM 0 HG21 ILE A 30 -9.808 1.141 0.275 1.00 0.36 H new ATOM 0 HG22 ILE A 30 -10.858 2.495 0.758 1.00 0.36 H new ATOM 0 HG23 ILE A 30 -11.222 0.844 1.314 1.00 0.36 H new ATOM 0 HD11 ILE A 30 -12.377 -2.172 -0.416 1.00 0.74 H new ATOM 0 HD12 ILE A 30 -11.922 -1.002 0.846 1.00 0.74 H new ATOM 0 HD13 ILE A 30 -13.443 -0.793 -0.054 1.00 0.74 H new ATOM 457 N LYS A 31 -12.918 3.624 0.856 1.00 0.42 N ATOM 458 CA LYS A 31 -12.962 5.100 1.098 1.00 0.39 C ATOM 459 C LYS A 31 -11.703 5.549 1.846 1.00 0.89 C ATOM 460 O LYS A 31 -11.437 5.100 2.944 1.00 1.34 O ATOM 461 CB LYS A 31 -14.197 5.433 1.935 1.00 0.61 C ATOM 462 CG LYS A 31 -15.446 4.931 1.207 1.00 1.52 C ATOM 463 CD LYS A 31 -16.577 5.944 1.394 1.00 2.02 C ATOM 464 CE LYS A 31 -16.783 6.195 2.890 1.00 0.86 C ATOM 465 NZ LYS A 31 -18.233 6.355 3.198 1.00 1.90 N ATOM 0 H LYS A 31 -12.634 3.059 1.656 1.00 0.42 H new ATOM 0 HA LYS A 31 -13.010 5.620 0.141 1.00 0.39 H new ATOM 0 HB2 LYS A 31 -14.122 4.967 2.918 1.00 0.61 H new ATOM 0 HB3 LYS A 31 -14.263 6.509 2.096 1.00 0.61 H new ATOM 0 HG2 LYS A 31 -15.234 4.796 0.146 1.00 1.52 H new ATOM 0 HG3 LYS A 31 -15.744 3.958 1.599 1.00 1.52 H new ATOM 0 HD2 LYS A 31 -16.334 6.877 0.886 1.00 2.02 H new ATOM 0 HD3 LYS A 31 -17.497 5.568 0.946 1.00 2.02 H new ATOM 0 HE2 LYS A 31 -16.373 5.364 3.464 1.00 0.86 H new ATOM 0 HE3 LYS A 31 -16.240 7.090 3.193 1.00 0.86 H new ATOM 0 HZ1 LYS A 31 -18.355 6.525 4.217 1.00 1.90 H new ATOM 0 HZ2 LYS A 31 -18.614 7.162 2.665 1.00 1.90 H new ATOM 0 HZ3 LYS A 31 -18.743 5.490 2.928 1.00 1.90 H new ATOM 479 N GLY A 32 -10.956 6.426 1.235 1.00 0.96 N ATOM 480 CA GLY A 32 -9.711 6.913 1.893 1.00 1.51 C ATOM 481 C GLY A 32 -10.047 7.909 3.004 1.00 1.91 C ATOM 482 O GLY A 32 -11.183 8.313 3.158 1.00 2.72 O ATOM 0 H GLY A 32 -11.151 6.824 0.316 1.00 0.96 H new ATOM 0 HA2 GLY A 32 -9.158 6.070 2.307 1.00 1.51 H new ATOM 0 HA3 GLY A 32 -9.064 7.387 1.155 1.00 1.51 H new ATOM 486 N THR A 33 -9.050 8.284 3.757 1.00 1.59 N ATOM 487 CA THR A 33 -9.292 9.254 4.865 1.00 1.90 C ATOM 488 C THR A 33 -8.058 10.141 5.070 1.00 2.12 C ATOM 489 O THR A 33 -7.961 10.857 6.046 1.00 2.68 O ATOM 490 CB THR A 33 -9.582 8.481 6.154 1.00 1.97 C ATOM 491 OG1 THR A 33 -8.349 7.848 6.483 1.00 1.95 O ATOM 492 CG2 THR A 33 -10.570 7.342 5.914 1.00 2.07 C ATOM 0 H THR A 33 -8.086 7.965 3.656 1.00 1.59 H new ATOM 0 HA THR A 33 -10.143 9.885 4.610 1.00 1.90 H new ATOM 0 HB THR A 33 -9.983 9.156 6.910 1.00 1.97 H new ATOM 0 HG1 THR A 33 -8.457 7.330 7.308 1.00 1.95 H new ATOM 0 HG21 THR A 33 -10.752 6.815 6.851 1.00 2.07 H new ATOM 0 HG22 THR A 33 -11.509 7.748 5.537 1.00 2.07 H new ATOM 0 HG23 THR A 33 -10.155 6.649 5.183 1.00 2.07 H new ATOM 500 N GLY A 34 -7.143 10.075 4.142 1.00 1.72 N ATOM 501 CA GLY A 34 -5.913 10.905 4.265 1.00 2.00 C ATOM 502 C GLY A 34 -6.277 12.348 4.624 1.00 2.39 C ATOM 503 O GLY A 34 -7.416 12.752 4.500 1.00 2.20 O ATOM 0 H GLY A 34 -7.193 9.487 3.310 1.00 1.72 H new ATOM 0 HA2 GLY A 34 -5.259 10.487 5.031 1.00 2.00 H new ATOM 0 HA3 GLY A 34 -5.358 10.886 3.327 1.00 2.00 H new ATOM 507 N VAL A 35 -5.300 13.095 5.063 1.00 2.99 N ATOM 508 CA VAL A 35 -5.574 14.513 5.434 1.00 3.44 C ATOM 509 C VAL A 35 -6.270 15.236 4.278 1.00 3.42 C ATOM 510 O VAL A 35 -7.115 16.083 4.491 1.00 4.58 O ATOM 511 CB VAL A 35 -4.253 15.213 5.749 1.00 3.87 C ATOM 512 CG1 VAL A 35 -4.459 16.727 5.692 1.00 3.94 C ATOM 513 CG2 VAL A 35 -3.798 14.819 7.156 1.00 4.31 C ATOM 0 H VAL A 35 -4.334 12.789 5.180 1.00 2.99 H new ATOM 0 HA VAL A 35 -6.225 14.535 6.308 1.00 3.44 H new ATOM 0 HB VAL A 35 -3.497 14.917 5.021 1.00 3.87 H new ATOM 0 HG11 VAL A 35 -3.519 17.231 5.916 1.00 3.94 H new ATOM 0 HG12 VAL A 35 -4.794 17.011 4.695 1.00 3.94 H new ATOM 0 HG13 VAL A 35 -5.211 17.020 6.425 1.00 3.94 H new ATOM 0 HG21 VAL A 35 -2.855 15.316 7.386 1.00 4.31 H new ATOM 0 HG22 VAL A 35 -4.554 15.121 7.881 1.00 4.31 H new ATOM 0 HG23 VAL A 35 -3.660 13.739 7.205 1.00 4.31 H new ATOM 523 N GLY A 36 -5.900 14.881 3.075 1.00 2.28 N ATOM 524 CA GLY A 36 -6.525 15.531 1.888 1.00 2.17 C ATOM 525 C GLY A 36 -7.596 14.620 1.287 1.00 2.19 C ATOM 526 O GLY A 36 -8.174 14.928 0.264 1.00 2.04 O ATOM 0 H GLY A 36 -5.196 14.173 2.865 1.00 2.28 H new ATOM 0 HA2 GLY A 36 -6.969 16.483 2.178 1.00 2.17 H new ATOM 0 HA3 GLY A 36 -5.762 15.749 1.141 1.00 2.17 H new ATOM 530 N GLY A 37 -7.838 13.515 1.938 1.00 2.39 N ATOM 531 CA GLY A 37 -8.868 12.571 1.418 1.00 2.44 C ATOM 532 C GLY A 37 -8.279 11.709 0.299 1.00 2.18 C ATOM 533 O GLY A 37 -8.992 11.234 -0.561 1.00 2.23 O ATOM 0 H GLY A 37 -7.373 13.227 2.799 1.00 2.39 H new ATOM 0 HA2 GLY A 37 -9.229 11.934 2.226 1.00 2.44 H new ATOM 0 HA3 GLY A 37 -9.727 13.128 1.044 1.00 2.44 H new ATOM 537 N ARG A 38 -6.988 11.529 0.336 1.00 1.94 N ATOM 538 CA ARG A 38 -6.333 10.702 -0.720 1.00 1.72 C ATOM 539 C ARG A 38 -6.511 9.212 -0.412 1.00 1.41 C ATOM 540 O ARG A 38 -6.553 8.812 0.734 1.00 1.27 O ATOM 541 CB ARG A 38 -4.844 11.038 -0.765 1.00 1.61 C ATOM 542 CG ARG A 38 -4.650 12.509 -0.391 1.00 3.02 C ATOM 543 CD ARG A 38 -3.294 12.987 -0.913 1.00 2.74 C ATOM 544 NE ARG A 38 -2.236 12.049 -0.443 1.00 2.82 N ATOM 545 CZ ARG A 38 -2.100 11.824 0.835 1.00 4.20 C ATOM 546 NH1 ARG A 38 -1.770 12.813 1.618 1.00 5.30 N ATOM 547 NH2 ARG A 38 -2.300 10.616 1.286 1.00 4.82 N ATOM 0 H ARG A 38 -6.362 11.914 1.043 1.00 1.94 H new ATOM 0 HA ARG A 38 -6.793 10.920 -1.684 1.00 1.72 H new ATOM 0 HB2 ARG A 38 -4.294 10.399 -0.075 1.00 1.61 H new ATOM 0 HB3 ARG A 38 -4.446 10.848 -1.762 1.00 1.61 H new ATOM 0 HG2 ARG A 38 -5.451 13.113 -0.817 1.00 3.02 H new ATOM 0 HG3 ARG A 38 -4.700 12.631 0.691 1.00 3.02 H new ATOM 0 HD2 ARG A 38 -3.303 13.029 -2.002 1.00 2.74 H new ATOM 0 HD3 ARG A 38 -3.088 13.996 -0.557 1.00 2.74 H new ATOM 0 HE ARG A 38 -1.623 11.587 -1.115 1.00 2.82 H new ATOM 0 HH11 ARG A 38 -1.623 13.744 1.229 1.00 5.30 H new ATOM 0 HH12 ARG A 38 -1.659 12.655 2.620 1.00 5.30 H new ATOM 0 HH21 ARG A 38 -2.558 9.868 0.643 1.00 4.82 H new ATOM 0 HH22 ARG A 38 -2.199 10.420 2.282 1.00 4.82 H new ATOM 561 N LEU A 39 -6.610 8.420 -1.446 1.00 1.35 N ATOM 562 CA LEU A 39 -6.784 6.954 -1.232 1.00 1.10 C ATOM 563 C LEU A 39 -5.423 6.296 -0.977 1.00 0.88 C ATOM 564 O LEU A 39 -4.674 6.038 -1.898 1.00 0.78 O ATOM 565 CB LEU A 39 -7.431 6.342 -2.481 1.00 1.31 C ATOM 566 CG LEU A 39 -7.692 4.841 -2.257 1.00 1.17 C ATOM 567 CD1 LEU A 39 -8.686 4.653 -1.105 1.00 1.02 C ATOM 568 CD2 LEU A 39 -8.287 4.243 -3.532 1.00 1.56 C ATOM 0 H LEU A 39 -6.578 8.721 -2.420 1.00 1.35 H new ATOM 0 HA LEU A 39 -7.422 6.785 -0.365 1.00 1.10 H new ATOM 0 HB2 LEU A 39 -8.368 6.853 -2.703 1.00 1.31 H new ATOM 0 HB3 LEU A 39 -6.779 6.482 -3.344 1.00 1.31 H new ATOM 0 HG LEU A 39 -6.754 4.343 -2.011 1.00 1.17 H new ATOM 0 HD11 LEU A 39 -8.867 3.589 -0.951 1.00 1.02 H new ATOM 0 HD12 LEU A 39 -8.273 5.087 -0.194 1.00 1.02 H new ATOM 0 HD13 LEU A 39 -9.625 5.149 -1.350 1.00 1.02 H new ATOM 0 HD21 LEU A 39 -8.475 3.180 -3.382 1.00 1.56 H new ATOM 0 HD22 LEU A 39 -9.224 4.747 -3.768 1.00 1.56 H new ATOM 0 HD23 LEU A 39 -7.587 4.375 -4.357 1.00 1.56 H new ATOM 580 N THR A 40 -5.136 6.039 0.270 1.00 0.94 N ATOM 581 CA THR A 40 -3.830 5.398 0.603 1.00 0.74 C ATOM 582 C THR A 40 -4.008 3.883 0.747 1.00 0.73 C ATOM 583 O THR A 40 -5.072 3.353 0.494 1.00 0.94 O ATOM 584 CB THR A 40 -3.309 5.978 1.920 1.00 0.61 C ATOM 585 OG1 THR A 40 -4.279 5.602 2.892 1.00 0.70 O ATOM 586 CG2 THR A 40 -3.322 7.505 1.904 1.00 0.72 C ATOM 0 H THR A 40 -5.741 6.242 1.066 1.00 0.94 H new ATOM 0 HA THR A 40 -3.117 5.595 -0.198 1.00 0.74 H new ATOM 0 HB THR A 40 -2.294 5.626 2.105 1.00 0.61 H new ATOM 0 HG1 THR A 40 -4.009 5.941 3.771 1.00 0.70 H new ATOM 0 HG21 THR A 40 -2.946 7.882 2.855 1.00 0.72 H new ATOM 0 HG22 THR A 40 -2.688 7.866 1.094 1.00 0.72 H new ATOM 0 HG23 THR A 40 -4.342 7.859 1.752 1.00 0.72 H new ATOM 594 N ARG A 41 -2.960 3.220 1.150 1.00 0.60 N ATOM 595 CA ARG A 41 -3.050 1.739 1.316 1.00 0.64 C ATOM 596 C ARG A 41 -3.603 1.395 2.703 1.00 0.52 C ATOM 597 O ARG A 41 -4.132 0.323 2.916 1.00 0.51 O ATOM 598 CB ARG A 41 -1.653 1.137 1.159 1.00 0.72 C ATOM 599 CG ARG A 41 -1.758 -0.391 1.110 1.00 0.79 C ATOM 600 CD ARG A 41 -0.857 -0.989 2.192 1.00 0.68 C ATOM 601 NE ARG A 41 -1.353 -0.556 3.529 1.00 2.32 N ATOM 602 CZ ARG A 41 -0.661 -0.849 4.595 1.00 2.74 C ATOM 603 NH1 ARG A 41 0.049 -1.944 4.606 1.00 2.06 N ATOM 604 NH2 ARG A 41 -0.701 -0.037 5.616 1.00 4.00 N ATOM 0 H ARG A 41 -2.053 3.632 1.370 1.00 0.60 H new ATOM 0 HA ARG A 41 -3.720 1.330 0.560 1.00 0.64 H new ATOM 0 HB2 ARG A 41 -1.185 1.509 0.248 1.00 0.72 H new ATOM 0 HB3 ARG A 41 -1.018 1.442 1.991 1.00 0.72 H new ATOM 0 HG2 ARG A 41 -2.791 -0.702 1.266 1.00 0.79 H new ATOM 0 HG3 ARG A 41 -1.460 -0.757 0.128 1.00 0.79 H new ATOM 0 HD2 ARG A 41 -0.858 -2.077 2.124 1.00 0.68 H new ATOM 0 HD3 ARG A 41 0.173 -0.662 2.048 1.00 0.68 H new ATOM 0 HE ARG A 41 -2.226 -0.035 3.610 1.00 2.32 H new ATOM 0 HH11 ARG A 41 0.057 -2.555 3.789 1.00 2.06 H new ATOM 0 HH12 ARG A 41 0.596 -2.189 5.431 1.00 2.06 H new ATOM 0 HH21 ARG A 41 -1.267 0.810 5.572 1.00 4.00 H new ATOM 0 HH22 ARG A 41 -0.166 -0.250 6.458 1.00 4.00 H new ATOM 618 N GLU A 42 -3.473 2.318 3.617 1.00 0.44 N ATOM 619 CA GLU A 42 -3.980 2.062 4.998 1.00 0.38 C ATOM 620 C GLU A 42 -5.510 1.932 4.996 1.00 0.21 C ATOM 621 O GLU A 42 -6.123 1.838 6.041 1.00 0.29 O ATOM 622 CB GLU A 42 -3.570 3.222 5.902 1.00 0.42 C ATOM 623 CG GLU A 42 -2.053 3.406 5.824 1.00 1.36 C ATOM 624 CD GLU A 42 -1.643 4.595 6.696 1.00 1.90 C ATOM 625 OE1 GLU A 42 -1.673 4.418 7.902 1.00 1.63 O ATOM 626 OE2 GLU A 42 -1.322 5.614 6.104 1.00 3.02 O ATOM 0 H GLU A 42 -3.042 3.231 3.471 1.00 0.44 H new ATOM 0 HA GLU A 42 -3.552 1.129 5.366 1.00 0.38 H new ATOM 0 HB2 GLU A 42 -4.076 4.137 5.593 1.00 0.42 H new ATOM 0 HB3 GLU A 42 -3.872 3.022 6.930 1.00 0.42 H new ATOM 0 HG2 GLU A 42 -1.547 2.501 6.161 1.00 1.36 H new ATOM 0 HG3 GLU A 42 -1.748 3.575 4.791 1.00 1.36 H new ATOM 633 N ASP A 43 -6.089 1.929 3.818 1.00 0.06 N ATOM 634 CA ASP A 43 -7.580 1.806 3.720 1.00 0.14 C ATOM 635 C ASP A 43 -7.959 0.571 2.895 1.00 0.19 C ATOM 636 O ASP A 43 -9.034 0.027 3.047 1.00 0.40 O ATOM 637 CB ASP A 43 -8.137 3.057 3.042 1.00 0.44 C ATOM 638 CG ASP A 43 -8.458 4.109 4.106 1.00 1.06 C ATOM 639 OD1 ASP A 43 -9.307 3.805 4.928 1.00 2.11 O ATOM 640 OD2 ASP A 43 -7.837 5.156 4.036 1.00 0.73 O ATOM 0 H ASP A 43 -5.599 2.006 2.927 1.00 0.06 H new ATOM 0 HA ASP A 43 -7.998 1.702 4.721 1.00 0.14 H new ATOM 0 HB2 ASP A 43 -7.412 3.452 2.331 1.00 0.44 H new ATOM 0 HB3 ASP A 43 -9.035 2.809 2.477 1.00 0.44 H new ATOM 645 N VAL A 44 -7.064 0.154 2.039 1.00 0.31 N ATOM 646 CA VAL A 44 -7.357 -1.043 1.192 1.00 0.56 C ATOM 647 C VAL A 44 -6.719 -2.298 1.803 1.00 0.94 C ATOM 648 O VAL A 44 -7.044 -3.406 1.426 1.00 1.37 O ATOM 649 CB VAL A 44 -6.788 -0.811 -0.208 1.00 0.77 C ATOM 650 CG1 VAL A 44 -7.475 -1.757 -1.194 1.00 1.12 C ATOM 651 CG2 VAL A 44 -7.059 0.635 -0.627 1.00 0.86 C ATOM 0 H VAL A 44 -6.151 0.584 1.889 1.00 0.31 H new ATOM 0 HA VAL A 44 -8.436 -1.190 1.138 1.00 0.56 H new ATOM 0 HB VAL A 44 -5.714 -0.999 -0.205 1.00 0.77 H new ATOM 0 HG11 VAL A 44 -7.073 -1.595 -2.194 1.00 1.12 H new ATOM 0 HG12 VAL A 44 -7.295 -2.789 -0.893 1.00 1.12 H new ATOM 0 HG13 VAL A 44 -8.547 -1.562 -1.199 1.00 1.12 H new ATOM 0 HG21 VAL A 44 -6.655 0.806 -1.625 1.00 0.86 H new ATOM 0 HG22 VAL A 44 -8.134 0.816 -0.634 1.00 0.86 H new ATOM 0 HG23 VAL A 44 -6.581 1.314 0.079 1.00 0.86 H new ATOM 661 N GLU A 45 -5.826 -2.098 2.734 1.00 0.80 N ATOM 662 CA GLU A 45 -5.160 -3.272 3.374 1.00 1.18 C ATOM 663 C GLU A 45 -6.073 -3.888 4.440 1.00 1.28 C ATOM 664 O GLU A 45 -6.168 -5.094 4.559 1.00 1.48 O ATOM 665 CB GLU A 45 -3.855 -2.817 4.026 1.00 1.40 C ATOM 666 CG GLU A 45 -2.751 -3.823 3.695 1.00 2.40 C ATOM 667 CD GLU A 45 -3.173 -5.214 4.172 1.00 2.73 C ATOM 668 OE1 GLU A 45 -3.768 -5.263 5.236 1.00 2.32 O ATOM 669 OE2 GLU A 45 -2.877 -6.148 3.447 1.00 3.99 O ATOM 0 H GLU A 45 -5.530 -1.184 3.077 1.00 0.80 H new ATOM 0 HA GLU A 45 -4.954 -4.022 2.611 1.00 1.18 H new ATOM 0 HB2 GLU A 45 -3.580 -1.826 3.665 1.00 1.40 H new ATOM 0 HB3 GLU A 45 -3.981 -2.740 5.106 1.00 1.40 H new ATOM 0 HG2 GLU A 45 -2.565 -3.835 2.621 1.00 2.40 H new ATOM 0 HG3 GLU A 45 -1.819 -3.528 4.177 1.00 2.40 H new ATOM 676 N LYS A 46 -6.724 -3.046 5.196 1.00 1.20 N ATOM 677 CA LYS A 46 -7.632 -3.569 6.260 1.00 1.41 C ATOM 678 C LYS A 46 -8.978 -3.981 5.656 1.00 1.14 C ATOM 679 O LYS A 46 -9.850 -4.463 6.352 1.00 1.35 O ATOM 680 CB LYS A 46 -7.860 -2.476 7.305 1.00 1.65 C ATOM 681 CG LYS A 46 -8.313 -3.124 8.620 1.00 1.89 C ATOM 682 CD LYS A 46 -9.325 -2.211 9.324 1.00 1.60 C ATOM 683 CE LYS A 46 -8.646 -0.887 9.682 1.00 1.00 C ATOM 684 NZ LYS A 46 -7.414 -1.132 10.481 1.00 2.29 N ATOM 0 H LYS A 46 -6.669 -2.030 5.126 1.00 1.20 H new ATOM 0 HA LYS A 46 -7.172 -4.441 6.724 1.00 1.41 H new ATOM 0 HB2 LYS A 46 -6.943 -1.909 7.462 1.00 1.65 H new ATOM 0 HB3 LYS A 46 -8.614 -1.772 6.954 1.00 1.65 H new ATOM 0 HG2 LYS A 46 -8.763 -4.097 8.421 1.00 1.89 H new ATOM 0 HG3 LYS A 46 -7.453 -3.297 9.267 1.00 1.89 H new ATOM 0 HD2 LYS A 46 -10.182 -2.030 8.675 1.00 1.60 H new ATOM 0 HD3 LYS A 46 -9.704 -2.694 10.225 1.00 1.60 H new ATOM 0 HE2 LYS A 46 -8.394 -0.343 8.772 1.00 1.00 H new ATOM 0 HE3 LYS A 46 -9.335 -0.260 10.248 1.00 1.00 H new ATOM 0 HZ1 LYS A 46 -7.146 -0.261 10.982 1.00 2.29 H new ATOM 0 HZ2 LYS A 46 -7.593 -1.888 11.173 1.00 2.29 H new ATOM 0 HZ3 LYS A 46 -6.641 -1.419 9.848 1.00 2.29 H new ATOM 698 N HIS A 47 -9.118 -3.784 4.373 1.00 0.82 N ATOM 699 CA HIS A 47 -10.404 -4.156 3.712 1.00 0.64 C ATOM 700 C HIS A 47 -10.297 -5.545 3.073 1.00 0.67 C ATOM 701 O HIS A 47 -11.267 -6.274 3.003 1.00 0.59 O ATOM 702 CB HIS A 47 -10.729 -3.123 2.634 1.00 0.64 C ATOM 703 CG HIS A 47 -12.151 -3.359 2.122 1.00 0.62 C ATOM 704 ND1 HIS A 47 -13.159 -2.703 2.477 1.00 0.79 N ATOM 705 CD2 HIS A 47 -12.620 -4.285 1.209 1.00 0.48 C ATOM 706 CE1 HIS A 47 -14.209 -3.116 1.888 1.00 0.75 C ATOM 707 NE2 HIS A 47 -13.958 -4.126 1.058 1.00 0.58 N ATOM 0 H HIS A 47 -8.407 -3.386 3.759 1.00 0.82 H new ATOM 0 HA HIS A 47 -11.196 -4.177 4.461 1.00 0.64 H new ATOM 0 HB2 HIS A 47 -10.639 -2.116 3.040 1.00 0.64 H new ATOM 0 HB3 HIS A 47 -10.017 -3.201 1.813 1.00 0.64 H new ATOM 0 HD2 HIS A 47 -12.016 -5.019 0.697 1.00 0.48 H new ATOM 0 HE1 HIS A 47 -15.191 -2.695 2.044 1.00 0.75 H new ATOM 0 HE2 HIS A 47 -14.604 -4.645 0.463 1.00 0.58 H new ATOM 715 N LEU A 48 -9.120 -5.885 2.619 1.00 0.92 N ATOM 716 CA LEU A 48 -8.942 -7.223 1.982 1.00 1.20 C ATOM 717 C LEU A 48 -9.621 -8.308 2.826 1.00 1.47 C ATOM 718 O LEU A 48 -9.264 -8.528 3.966 1.00 0.82 O ATOM 719 CB LEU A 48 -7.446 -7.532 1.866 1.00 0.97 C ATOM 720 CG LEU A 48 -6.919 -7.012 0.524 1.00 1.06 C ATOM 721 CD1 LEU A 48 -5.427 -6.697 0.659 1.00 0.88 C ATOM 722 CD2 LEU A 48 -7.108 -8.091 -0.548 1.00 1.23 C ATOM 0 H LEU A 48 -8.284 -5.303 2.660 1.00 0.92 H new ATOM 0 HA LEU A 48 -9.397 -7.209 0.992 1.00 1.20 H new ATOM 0 HB2 LEU A 48 -6.903 -7.065 2.688 1.00 0.97 H new ATOM 0 HB3 LEU A 48 -7.279 -8.606 1.943 1.00 0.97 H new ATOM 0 HG LEU A 48 -7.464 -6.112 0.240 1.00 1.06 H new ATOM 0 HD11 LEU A 48 -5.046 -6.327 -0.293 1.00 0.88 H new ATOM 0 HD12 LEU A 48 -5.284 -5.938 1.428 1.00 0.88 H new ATOM 0 HD13 LEU A 48 -4.888 -7.602 0.938 1.00 0.88 H new ATOM 0 HD21 LEU A 48 -6.734 -7.724 -1.504 1.00 1.23 H new ATOM 0 HD22 LEU A 48 -6.557 -8.987 -0.263 1.00 1.23 H new ATOM 0 HD23 LEU A 48 -8.167 -8.330 -0.641 1.00 1.23 H new