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= -0.421 USER MOD Single : A 23 HIS : no HD1:sc= -0.165 X(o=-0.16,f=-0.13) USER MOD Single : A 24 ASN : amide:sc= -0.561 K(o=-0.56,f=-1.9) USER MOD Single : A 28 SER OG : rot 180:sc= -0.141 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0049 USER MOD Single : A 40 THR OG1 : rot -84:sc= 0.816 USER MOD Single : A 46 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00506) USER MOD Single : A 47 HIS : no HD1:sc= -0.372 X(o=-0.37,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.991 2.578 -2.534 1.00 1.74 N ATOM 181 CA SER A 13 4.831 1.564 -3.244 1.00 1.71 C ATOM 182 C SER A 13 4.165 1.158 -4.582 1.00 1.45 C ATOM 183 O SER A 13 2.983 1.367 -4.771 1.00 1.43 O ATOM 184 CB SER A 13 4.980 0.329 -2.358 1.00 1.55 C ATOM 185 OG SER A 13 4.569 -0.747 -3.189 1.00 1.54 O ATOM 0 HA SER A 13 5.810 1.994 -3.453 1.00 1.71 H new ATOM 0 HB2 SER A 13 6.009 0.202 -2.022 1.00 1.55 H new ATOM 0 HB3 SER A 13 4.359 0.402 -1.465 1.00 1.55 H new ATOM 0 HG SER A 13 4.636 -1.589 -2.692 1.00 1.54 H new ATOM 191 N PRO A 14 4.949 0.582 -5.489 1.00 1.32 N ATOM 192 CA PRO A 14 4.424 0.144 -6.794 1.00 1.18 C ATOM 193 C PRO A 14 3.409 -0.996 -6.621 1.00 0.90 C ATOM 194 O PRO A 14 2.357 -0.993 -7.225 1.00 1.19 O ATOM 195 CB PRO A 14 5.646 -0.367 -7.566 1.00 1.20 C ATOM 196 CG PRO A 14 6.844 -0.391 -6.571 1.00 1.20 C ATOM 197 CD PRO A 14 6.393 0.337 -5.294 1.00 1.38 C ATOM 0 HA PRO A 14 3.910 0.955 -7.310 1.00 1.18 H new ATOM 0 HB2 PRO A 14 5.459 -1.363 -7.966 1.00 1.20 H new ATOM 0 HB3 PRO A 14 5.864 0.282 -8.414 1.00 1.20 H new ATOM 0 HG2 PRO A 14 7.136 -1.417 -6.346 1.00 1.20 H new ATOM 0 HG3 PRO A 14 7.715 0.100 -7.006 1.00 1.20 H new ATOM 0 HD2 PRO A 14 6.575 -0.270 -4.407 1.00 1.38 H new ATOM 0 HD3 PRO A 14 6.938 1.271 -5.158 1.00 1.38 H new ATOM 205 N ALA A 15 3.760 -1.948 -5.798 1.00 0.55 N ATOM 206 CA ALA A 15 2.848 -3.111 -5.574 1.00 0.44 C ATOM 207 C ALA A 15 1.435 -2.642 -5.211 1.00 0.43 C ATOM 208 O ALA A 15 0.499 -3.417 -5.238 1.00 0.45 O ATOM 209 CB ALA A 15 3.406 -3.964 -4.437 1.00 0.85 C ATOM 0 H ALA A 15 4.634 -1.972 -5.273 1.00 0.55 H new ATOM 0 HA ALA A 15 2.789 -3.692 -6.494 1.00 0.44 H new ATOM 0 HB1 ALA A 15 2.748 -4.816 -4.265 1.00 0.85 H new ATOM 0 HB2 ALA A 15 4.400 -4.322 -4.705 1.00 0.85 H new ATOM 0 HB3 ALA A 15 3.468 -3.364 -3.529 1.00 0.85 H new ATOM 215 N ILE A 16 1.302 -1.388 -4.880 1.00 0.52 N ATOM 216 CA ILE A 16 -0.050 -0.876 -4.510 1.00 0.54 C ATOM 217 C ILE A 16 -0.959 -0.822 -5.747 1.00 0.52 C ATOM 218 O ILE A 16 -2.150 -0.606 -5.635 1.00 0.68 O ATOM 219 CB ILE A 16 0.084 0.524 -3.906 1.00 0.65 C ATOM 220 CG1 ILE A 16 -1.199 0.855 -3.126 1.00 0.65 C ATOM 221 CG2 ILE A 16 0.281 1.544 -5.029 1.00 0.78 C ATOM 222 CD1 ILE A 16 -1.057 2.227 -2.468 1.00 0.73 C ATOM 0 H ILE A 16 2.057 -0.703 -4.849 1.00 0.52 H new ATOM 0 HA ILE A 16 -0.496 -1.550 -3.779 1.00 0.54 H new ATOM 0 HB ILE A 16 0.942 0.559 -3.234 1.00 0.65 H new ATOM 0 HG12 ILE A 16 -2.057 0.849 -3.798 1.00 0.65 H new ATOM 0 HG13 ILE A 16 -1.383 0.094 -2.368 1.00 0.65 H new ATOM 0 HG21 ILE A 16 0.377 2.542 -4.601 1.00 0.78 H new ATOM 0 HG22 ILE A 16 1.185 1.300 -5.587 1.00 0.78 H new ATOM 0 HG23 ILE A 16 -0.578 1.517 -5.699 1.00 0.78 H new ATOM 0 HD11 ILE A 16 -1.967 2.461 -1.915 1.00 0.73 H new ATOM 0 HD12 ILE A 16 -0.209 2.216 -1.783 1.00 0.73 H new ATOM 0 HD13 ILE A 16 -0.894 2.984 -3.236 1.00 0.73 H new ATOM 234 N ARG A 17 -0.380 -1.023 -6.898 1.00 0.37 N ATOM 235 CA ARG A 17 -1.200 -0.989 -8.144 1.00 0.38 C ATOM 236 C ARG A 17 -1.744 -2.387 -8.455 1.00 0.36 C ATOM 237 O ARG A 17 -2.931 -2.567 -8.640 1.00 0.44 O ATOM 238 CB ARG A 17 -0.329 -0.513 -9.307 1.00 0.36 C ATOM 239 CG ARG A 17 0.086 0.938 -9.060 1.00 0.35 C ATOM 240 CD ARG A 17 -0.816 1.865 -9.877 1.00 1.49 C ATOM 241 NE ARG A 17 -0.643 3.262 -9.388 1.00 1.88 N ATOM 242 CZ ARG A 17 -0.094 4.150 -10.169 1.00 1.88 C ATOM 243 NH1 ARG A 17 0.885 3.785 -10.951 1.00 1.24 N ATOM 244 NH2 ARG A 17 -0.541 5.376 -10.143 1.00 3.08 N ATOM 0 H ARG A 17 0.614 -1.208 -7.031 1.00 0.37 H new ATOM 0 HA ARG A 17 -2.037 -0.305 -8.003 1.00 0.38 H new ATOM 0 HB2 ARG A 17 0.554 -1.146 -9.399 1.00 0.36 H new ATOM 0 HB3 ARG A 17 -0.878 -0.593 -10.245 1.00 0.36 H new ATOM 0 HG2 ARG A 17 0.007 1.176 -7.999 1.00 0.35 H new ATOM 0 HG3 ARG A 17 1.129 1.084 -9.342 1.00 0.35 H new ATOM 0 HD2 ARG A 17 -0.562 1.802 -10.935 1.00 1.49 H new ATOM 0 HD3 ARG A 17 -1.858 1.558 -9.781 1.00 1.49 H new ATOM 0 HE ARG A 17 -0.951 3.521 -8.451 1.00 1.88 H new ATOM 0 HH11 ARG A 17 1.209 2.818 -10.945 1.00 1.24 H new ATOM 0 HH12 ARG A 17 1.326 4.467 -11.568 1.00 1.24 H new ATOM 0 HH21 ARG A 17 -1.308 5.626 -9.519 1.00 3.08 H new ATOM 0 HH22 ARG A 17 -0.124 6.084 -10.747 1.00 3.08 H new ATOM 258 N ARG A 18 -0.862 -3.348 -8.503 1.00 0.31 N ATOM 259 CA ARG A 18 -1.309 -4.741 -8.798 1.00 0.29 C ATOM 260 C ARG A 18 -1.970 -5.358 -7.560 1.00 0.21 C ATOM 261 O ARG A 18 -2.206 -6.548 -7.508 1.00 0.22 O ATOM 262 CB ARG A 18 -0.097 -5.581 -9.201 1.00 0.29 C ATOM 263 CG ARG A 18 0.353 -5.170 -10.604 1.00 0.60 C ATOM 264 CD ARG A 18 1.691 -5.843 -10.918 1.00 0.54 C ATOM 265 NE ARG A 18 1.616 -6.463 -12.271 1.00 1.18 N ATOM 266 CZ ARG A 18 2.468 -7.397 -12.596 1.00 1.72 C ATOM 267 NH1 ARG A 18 3.669 -7.361 -12.087 1.00 1.92 N ATOM 268 NH2 ARG A 18 2.089 -8.337 -13.419 1.00 2.54 N ATOM 0 H ARG A 18 0.140 -3.232 -8.352 1.00 0.31 H new ATOM 0 HA ARG A 18 -2.034 -4.721 -9.611 1.00 0.29 H new ATOM 0 HB2 ARG A 18 0.715 -5.436 -8.488 1.00 0.29 H new ATOM 0 HB3 ARG A 18 -0.351 -6.641 -9.183 1.00 0.29 H new ATOM 0 HG2 ARG A 18 -0.396 -5.462 -11.340 1.00 0.60 H new ATOM 0 HG3 ARG A 18 0.454 -4.086 -10.664 1.00 0.60 H new ATOM 0 HD2 ARG A 18 2.498 -5.111 -10.883 1.00 0.54 H new ATOM 0 HD3 ARG A 18 1.916 -6.601 -10.168 1.00 0.54 H new ATOM 0 HE ARG A 18 0.905 -6.160 -12.937 1.00 1.18 H new ATOM 0 HH11 ARG A 18 3.929 -6.611 -11.446 1.00 1.92 H new ATOM 0 HH12 ARG A 18 4.348 -8.083 -12.330 1.00 1.92 H new ATOM 0 HH21 ARG A 18 1.141 -8.333 -13.796 1.00 2.54 H new ATOM 0 HH22 ARG A 18 2.741 -9.075 -13.685 1.00 2.54 H new ATOM 282 N LEU A 19 -2.252 -4.533 -6.589 1.00 0.44 N ATOM 283 CA LEU A 19 -2.896 -5.054 -5.347 1.00 0.41 C ATOM 284 C LEU A 19 -4.407 -5.199 -5.558 1.00 0.40 C ATOM 285 O LEU A 19 -5.016 -6.137 -5.080 1.00 0.40 O ATOM 286 CB LEU A 19 -2.634 -4.081 -4.200 1.00 0.48 C ATOM 287 CG LEU A 19 -2.934 -4.777 -2.872 1.00 0.48 C ATOM 288 CD1 LEU A 19 -1.641 -5.375 -2.313 1.00 0.54 C ATOM 289 CD2 LEU A 19 -3.487 -3.753 -1.879 1.00 0.55 C ATOM 0 H LEU A 19 -2.067 -3.530 -6.599 1.00 0.44 H new ATOM 0 HA LEU A 19 -2.476 -6.031 -5.108 1.00 0.41 H new ATOM 0 HB2 LEU A 19 -1.597 -3.745 -4.222 1.00 0.48 H new ATOM 0 HB3 LEU A 19 -3.259 -3.195 -4.309 1.00 0.48 H new ATOM 0 HG LEU A 19 -3.667 -5.568 -3.029 1.00 0.48 H new ATOM 0 HD11 LEU A 19 -1.850 -5.872 -1.366 1.00 0.54 H new ATOM 0 HD12 LEU A 19 -1.239 -6.099 -3.022 1.00 0.54 H new ATOM 0 HD13 LEU A 19 -0.912 -4.580 -2.152 1.00 0.54 H new ATOM 0 HD21 LEU A 19 -3.702 -4.245 -0.931 1.00 0.55 H new ATOM 0 HD22 LEU A 19 -2.750 -2.966 -1.720 1.00 0.55 H new ATOM 0 HD23 LEU A 19 -4.403 -3.317 -2.278 1.00 0.55 H new ATOM 301 N LEU A 20 -4.978 -4.266 -6.269 1.00 0.44 N ATOM 302 CA LEU A 20 -6.447 -4.332 -6.520 1.00 0.46 C ATOM 303 C LEU A 20 -6.777 -5.535 -7.412 1.00 0.53 C ATOM 304 O LEU A 20 -7.788 -6.185 -7.232 1.00 0.66 O ATOM 305 CB LEU A 20 -6.893 -3.047 -7.214 1.00 0.56 C ATOM 306 CG LEU A 20 -6.681 -1.866 -6.264 1.00 0.49 C ATOM 307 CD1 LEU A 20 -6.389 -0.607 -7.084 1.00 0.74 C ATOM 308 CD2 LEU A 20 -7.952 -1.646 -5.441 1.00 0.44 C ATOM 0 H LEU A 20 -4.497 -3.468 -6.684 1.00 0.44 H new ATOM 0 HA LEU A 20 -6.970 -4.443 -5.570 1.00 0.46 H new ATOM 0 HB2 LEU A 20 -6.324 -2.898 -8.132 1.00 0.56 H new ATOM 0 HB3 LEU A 20 -7.943 -3.118 -7.498 1.00 0.56 H new ATOM 0 HG LEU A 20 -5.844 -2.075 -5.598 1.00 0.49 H new ATOM 0 HD11 LEU A 20 -6.237 0.238 -6.412 1.00 0.74 H new ATOM 0 HD12 LEU A 20 -5.490 -0.762 -7.681 1.00 0.74 H new ATOM 0 HD13 LEU A 20 -7.231 -0.399 -7.744 1.00 0.74 H new ATOM 0 HD21 LEU A 20 -7.805 -0.805 -4.763 1.00 0.44 H new ATOM 0 HD22 LEU A 20 -8.786 -1.432 -6.110 1.00 0.44 H new ATOM 0 HD23 LEU A 20 -8.172 -2.544 -4.864 1.00 0.44 H new ATOM 320 N ALA A 21 -5.915 -5.804 -8.354 1.00 0.54 N ATOM 321 CA ALA A 21 -6.162 -6.960 -9.264 1.00 0.66 C ATOM 322 C ALA A 21 -5.864 -8.277 -8.538 1.00 0.69 C ATOM 323 O ALA A 21 -6.507 -9.279 -8.777 1.00 1.06 O ATOM 324 CB ALA A 21 -5.256 -6.837 -10.488 1.00 0.74 C ATOM 0 H ALA A 21 -5.058 -5.280 -8.533 1.00 0.54 H new ATOM 0 HA ALA A 21 -7.207 -6.956 -9.574 1.00 0.66 H new ATOM 0 HB1 ALA A 21 -5.432 -7.679 -11.157 1.00 0.74 H new ATOM 0 HB2 ALA A 21 -5.475 -5.906 -11.011 1.00 0.74 H new ATOM 0 HB3 ALA A 21 -4.213 -6.838 -10.170 1.00 0.74 H new ATOM 330 N GLU A 22 -4.893 -8.243 -7.667 1.00 0.37 N ATOM 331 CA GLU A 22 -4.538 -9.483 -6.918 1.00 0.51 C ATOM 332 C GLU A 22 -5.754 -9.994 -6.135 1.00 0.52 C ATOM 333 O GLU A 22 -6.039 -11.174 -6.128 1.00 0.54 O ATOM 334 CB GLU A 22 -3.399 -9.171 -5.947 1.00 0.57 C ATOM 335 CG GLU A 22 -3.004 -10.451 -5.209 1.00 0.98 C ATOM 336 CD GLU A 22 -1.701 -10.212 -4.445 1.00 1.73 C ATOM 337 OE1 GLU A 22 -0.695 -10.076 -5.122 1.00 1.48 O ATOM 338 OE2 GLU A 22 -1.784 -10.179 -3.228 1.00 2.88 O ATOM 0 H GLU A 22 -4.335 -7.419 -7.443 1.00 0.37 H new ATOM 0 HA GLU A 22 -4.225 -10.253 -7.623 1.00 0.51 H new ATOM 0 HB2 GLU A 22 -2.542 -8.770 -6.489 1.00 0.57 H new ATOM 0 HB3 GLU A 22 -3.711 -8.407 -5.234 1.00 0.57 H new ATOM 0 HG2 GLU A 22 -3.795 -10.745 -4.519 1.00 0.98 H new ATOM 0 HG3 GLU A 22 -2.878 -11.269 -5.918 1.00 0.98 H new ATOM 345 N HIS A 23 -6.444 -9.089 -5.491 1.00 0.51 N ATOM 346 CA HIS A 23 -7.643 -9.501 -4.704 1.00 0.52 C ATOM 347 C HIS A 23 -8.918 -9.262 -5.518 1.00 0.48 C ATOM 348 O HIS A 23 -10.010 -9.536 -5.063 1.00 0.51 O ATOM 349 CB HIS A 23 -7.699 -8.681 -3.416 1.00 0.49 C ATOM 350 CG HIS A 23 -6.307 -8.639 -2.783 1.00 0.63 C ATOM 351 ND1 HIS A 23 -5.639 -9.647 -2.452 1.00 0.75 N ATOM 352 CD2 HIS A 23 -5.517 -7.553 -2.456 1.00 0.72 C ATOM 353 CE1 HIS A 23 -4.518 -9.314 -1.953 1.00 0.89 C ATOM 354 NE2 HIS A 23 -4.354 -7.993 -1.916 1.00 0.88 N ATOM 0 H HIS A 23 -6.232 -8.091 -5.476 1.00 0.51 H new ATOM 0 HA HIS A 23 -7.571 -10.563 -4.467 1.00 0.52 H new ATOM 0 HB2 HIS A 23 -8.045 -7.670 -3.630 1.00 0.49 H new ATOM 0 HB3 HIS A 23 -8.414 -9.122 -2.721 1.00 0.49 H new ATOM 0 HD2 HIS A 23 -5.784 -6.517 -2.607 1.00 0.72 H new ATOM 0 HE1 HIS A 23 -3.783 -10.022 -1.600 1.00 0.89 H new ATOM 0 HE2 HIS A 23 -3.560 -7.453 -1.571 1.00 0.88 H new ATOM 362 N ASN A 24 -8.748 -8.755 -6.709 1.00 0.53 N ATOM 363 CA ASN A 24 -9.938 -8.491 -7.571 1.00 0.68 C ATOM 364 C ASN A 24 -10.971 -7.648 -6.812 1.00 0.55 C ATOM 365 O ASN A 24 -12.041 -8.122 -6.484 1.00 0.61 O ATOM 366 CB ASN A 24 -10.566 -9.822 -7.977 1.00 0.88 C ATOM 367 CG ASN A 24 -9.525 -10.669 -8.709 1.00 1.81 C ATOM 368 OD1 ASN A 24 -8.781 -10.180 -9.537 1.00 2.07 O ATOM 369 ND2 ASN A 24 -9.436 -11.942 -8.436 1.00 3.04 N ATOM 0 H ASN A 24 -7.846 -8.514 -7.120 1.00 0.53 H new ATOM 0 HA ASN A 24 -9.622 -7.942 -8.458 1.00 0.68 H new ATOM 0 HB2 ASN A 24 -10.927 -10.351 -7.095 1.00 0.88 H new ATOM 0 HB3 ASN A 24 -11.429 -9.649 -8.620 1.00 0.88 H new ATOM 0 HD21 ASN A 24 -8.746 -12.519 -8.916 1.00 3.04 H new ATOM 0 HD22 ASN A 24 -10.057 -12.359 -7.743 1.00 3.04 H new ATOM 376 N LEU A 25 -10.623 -6.415 -6.550 1.00 0.48 N ATOM 377 CA LEU A 25 -11.569 -5.521 -5.815 1.00 0.52 C ATOM 378 C LEU A 25 -11.538 -4.113 -6.419 1.00 0.49 C ATOM 379 O LEU A 25 -10.508 -3.650 -6.868 1.00 0.61 O ATOM 380 CB LEU A 25 -11.160 -5.453 -4.345 1.00 0.62 C ATOM 381 CG LEU A 25 -11.837 -6.594 -3.582 1.00 1.00 C ATOM 382 CD1 LEU A 25 -10.989 -6.956 -2.361 1.00 1.22 C ATOM 383 CD2 LEU A 25 -13.220 -6.136 -3.117 1.00 1.11 C ATOM 0 H LEU A 25 -9.733 -5.990 -6.810 1.00 0.48 H new ATOM 0 HA LEU A 25 -12.579 -5.922 -5.899 1.00 0.52 H new ATOM 0 HB2 LEU A 25 -10.077 -5.530 -4.252 1.00 0.62 H new ATOM 0 HB3 LEU A 25 -11.449 -4.492 -3.919 1.00 0.62 H new ATOM 0 HG LEU A 25 -11.936 -7.464 -4.231 1.00 1.00 H new ATOM 0 HD11 LEU A 25 -11.467 -7.769 -1.814 1.00 1.22 H new ATOM 0 HD12 LEU A 25 -9.998 -7.272 -2.687 1.00 1.22 H new ATOM 0 HD13 LEU A 25 -10.897 -6.086 -1.711 1.00 1.22 H new ATOM 0 HD21 LEU A 25 -13.707 -6.945 -2.573 1.00 1.11 H new ATOM 0 HD22 LEU A 25 -13.116 -5.270 -2.463 1.00 1.11 H new ATOM 0 HD23 LEU A 25 -13.824 -5.866 -3.983 1.00 1.11 H new ATOM 395 N ASP A 26 -12.668 -3.462 -6.418 1.00 0.52 N ATOM 396 CA ASP A 26 -12.721 -2.085 -6.990 1.00 0.69 C ATOM 397 C ASP A 26 -12.534 -1.044 -5.883 1.00 0.59 C ATOM 398 O ASP A 26 -13.358 -0.916 -5.000 1.00 0.59 O ATOM 399 CB ASP A 26 -14.078 -1.875 -7.662 1.00 1.00 C ATOM 400 CG ASP A 26 -14.405 -3.089 -8.533 1.00 1.22 C ATOM 401 OD1 ASP A 26 -14.488 -4.162 -7.958 1.00 1.43 O ATOM 402 OD2 ASP A 26 -14.551 -2.876 -9.726 1.00 2.07 O ATOM 0 H ASP A 26 -13.550 -3.818 -6.050 1.00 0.52 H new ATOM 0 HA ASP A 26 -11.921 -1.969 -7.721 1.00 0.69 H new ATOM 0 HB2 ASP A 26 -14.852 -1.735 -6.908 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -14.059 -0.971 -8.271 1.00 1.00 H new ATOM 407 N ALA A 27 -11.450 -0.320 -5.955 1.00 0.60 N ATOM 408 CA ALA A 27 -11.194 0.719 -4.916 1.00 0.54 C ATOM 409 C ALA A 27 -12.319 1.759 -4.925 1.00 0.63 C ATOM 410 O ALA A 27 -12.540 2.448 -3.949 1.00 0.52 O ATOM 411 CB ALA A 27 -9.863 1.407 -5.213 1.00 0.65 C ATOM 0 H ALA A 27 -10.737 -0.401 -6.680 1.00 0.60 H new ATOM 0 HA ALA A 27 -11.156 0.246 -3.935 1.00 0.54 H new ATOM 0 HB1 ALA A 27 -9.670 2.168 -4.457 1.00 0.65 H new ATOM 0 HB2 ALA A 27 -9.061 0.669 -5.198 1.00 0.65 H new ATOM 0 HB3 ALA A 27 -9.907 1.876 -6.196 1.00 0.65 H new ATOM 417 N SER A 28 -13.006 1.848 -6.032 1.00 0.86 N ATOM 418 CA SER A 28 -14.120 2.834 -6.125 1.00 1.01 C ATOM 419 C SER A 28 -15.094 2.641 -4.957 1.00 0.94 C ATOM 420 O SER A 28 -15.831 3.539 -4.604 1.00 0.99 O ATOM 421 CB SER A 28 -14.861 2.629 -7.445 1.00 1.24 C ATOM 422 OG SER A 28 -14.400 1.369 -7.910 1.00 1.88 O ATOM 0 H SER A 28 -12.846 1.286 -6.868 1.00 0.86 H new ATOM 0 HA SER A 28 -13.711 3.844 -6.081 1.00 1.01 H new ATOM 0 HB2 SER A 28 -15.941 2.629 -7.300 1.00 1.24 H new ATOM 0 HB3 SER A 28 -14.635 3.423 -8.156 1.00 1.24 H new ATOM 0 HG SER A 28 -14.833 1.157 -8.763 1.00 1.88 H new ATOM 428 N ALA A 29 -15.073 1.468 -4.383 1.00 0.87 N ATOM 429 CA ALA A 29 -15.990 1.198 -3.238 1.00 0.87 C ATOM 430 C ALA A 29 -15.315 1.586 -1.919 1.00 0.69 C ATOM 431 O ALA A 29 -15.974 1.813 -0.924 1.00 0.69 O ATOM 432 CB ALA A 29 -16.336 -0.290 -3.216 1.00 0.91 C ATOM 0 H ALA A 29 -14.468 0.693 -4.653 1.00 0.87 H new ATOM 0 HA ALA A 29 -16.898 1.789 -3.356 1.00 0.87 H new ATOM 0 HB1 ALA A 29 -17.006 -0.495 -2.381 1.00 0.91 H new ATOM 0 HB2 ALA A 29 -16.826 -0.564 -4.151 1.00 0.91 H new ATOM 0 HB3 ALA A 29 -15.423 -0.874 -3.100 1.00 0.91 H new ATOM 438 N ILE A 30 -14.012 1.652 -1.940 1.00 0.59 N ATOM 439 CA ILE A 30 -13.277 2.025 -0.695 1.00 0.42 C ATOM 440 C ILE A 30 -13.023 3.536 -0.672 1.00 0.44 C ATOM 441 O ILE A 30 -12.338 4.066 -1.523 1.00 0.77 O ATOM 442 CB ILE A 30 -11.934 1.280 -0.662 1.00 0.19 C ATOM 443 CG1 ILE A 30 -12.174 -0.221 -0.929 1.00 0.24 C ATOM 444 CG2 ILE A 30 -11.255 1.476 0.711 1.00 0.17 C ATOM 445 CD1 ILE A 30 -13.226 -0.767 0.045 1.00 0.52 C ATOM 0 H ILE A 30 -13.428 1.466 -2.755 1.00 0.59 H new ATOM 0 HA ILE A 30 -13.874 1.751 0.175 1.00 0.42 H new ATOM 0 HB ILE A 30 -11.278 1.681 -1.434 1.00 0.19 H new ATOM 0 HG12 ILE A 30 -12.508 -0.367 -1.956 1.00 0.24 H new ATOM 0 HG13 ILE A 30 -11.241 -0.773 -0.815 1.00 0.24 H new ATOM 0 HG21 ILE A 30 -10.304 0.944 0.726 1.00 0.17 H new ATOM 0 HG22 ILE A 30 -11.080 2.538 0.882 1.00 0.17 H new ATOM 0 HG23 ILE A 30 -11.902 1.084 1.496 1.00 0.17 H new ATOM 0 HD11 ILE A 30 -13.388 -1.827 -0.151 1.00 0.52 H new ATOM 0 HD12 ILE A 30 -12.876 -0.637 1.069 1.00 0.52 H new ATOM 0 HD13 ILE A 30 -14.162 -0.225 -0.090 1.00 0.52 H new ATOM 457 N LYS A 31 -13.581 4.199 0.305 1.00 0.67 N ATOM 458 CA LYS A 31 -13.384 5.675 0.394 1.00 0.64 C ATOM 459 C LYS A 31 -12.179 5.995 1.285 1.00 0.65 C ATOM 460 O LYS A 31 -12.149 5.637 2.446 1.00 1.39 O ATOM 461 CB LYS A 31 -14.640 6.314 0.985 1.00 1.41 C ATOM 462 CG LYS A 31 -15.348 5.297 1.882 1.00 0.94 C ATOM 463 CD LYS A 31 -16.471 6.000 2.649 1.00 1.20 C ATOM 464 CE LYS A 31 -15.954 6.416 4.028 1.00 0.93 C ATOM 465 NZ LYS A 31 -16.975 7.232 4.743 1.00 1.79 N ATOM 0 H LYS A 31 -14.159 3.788 1.038 1.00 0.67 H new ATOM 0 HA LYS A 31 -13.200 6.073 -0.604 1.00 0.64 H new ATOM 0 HB2 LYS A 31 -14.375 7.201 1.560 1.00 1.41 H new ATOM 0 HB3 LYS A 31 -15.307 6.639 0.187 1.00 1.41 H new ATOM 0 HG2 LYS A 31 -15.755 4.485 1.280 1.00 0.94 H new ATOM 0 HG3 LYS A 31 -14.638 4.852 2.579 1.00 0.94 H new ATOM 0 HD2 LYS A 31 -16.813 6.875 2.096 1.00 1.20 H new ATOM 0 HD3 LYS A 31 -17.328 5.335 2.754 1.00 1.20 H new ATOM 0 HE2 LYS A 31 -15.712 5.530 4.615 1.00 0.93 H new ATOM 0 HE3 LYS A 31 -15.033 6.988 3.920 1.00 0.93 H new ATOM 0 HZ1 LYS A 31 -16.608 7.506 5.677 1.00 1.79 H new ATOM 0 HZ2 LYS A 31 -17.186 8.087 4.189 1.00 1.79 H new ATOM 0 HZ3 LYS A 31 -17.844 6.674 4.863 1.00 1.79 H new ATOM 479 N GLY A 32 -11.211 6.665 0.722 1.00 0.42 N ATOM 480 CA GLY A 32 -10.004 7.017 1.521 1.00 1.16 C ATOM 481 C GLY A 32 -10.317 8.172 2.473 1.00 1.46 C ATOM 482 O GLY A 32 -10.878 9.174 2.077 1.00 1.50 O ATOM 0 H GLY A 32 -11.203 6.981 -0.248 1.00 0.42 H new ATOM 0 HA2 GLY A 32 -9.669 6.149 2.089 1.00 1.16 H new ATOM 0 HA3 GLY A 32 -9.187 7.296 0.855 1.00 1.16 H new ATOM 486 N THR A 33 -9.945 8.010 3.714 1.00 1.73 N ATOM 487 CA THR A 33 -10.214 9.092 4.708 1.00 2.09 C ATOM 488 C THR A 33 -9.076 10.118 4.694 1.00 2.18 C ATOM 489 O THR A 33 -8.846 10.805 5.670 1.00 2.64 O ATOM 490 CB THR A 33 -10.328 8.472 6.102 1.00 2.11 C ATOM 491 OG1 THR A 33 -8.981 8.270 6.520 1.00 1.95 O ATOM 492 CG2 THR A 33 -10.947 7.078 6.048 1.00 2.35 C ATOM 0 H THR A 33 -9.471 7.185 4.081 1.00 1.73 H new ATOM 0 HA THR A 33 -11.145 9.597 4.448 1.00 2.09 H new ATOM 0 HB THR A 33 -10.933 9.112 6.745 1.00 2.11 H new ATOM 0 HG1 THR A 33 -8.973 7.873 7.416 1.00 1.95 H new ATOM 0 HG21 THR A 33 -11.012 6.669 7.056 1.00 2.35 H new ATOM 0 HG22 THR A 33 -11.946 7.140 5.617 1.00 2.35 H new ATOM 0 HG23 THR A 33 -10.326 6.428 5.432 1.00 2.35 H new ATOM 500 N GLY A 34 -8.388 10.199 3.588 1.00 1.93 N ATOM 501 CA GLY A 34 -7.265 11.174 3.495 1.00 2.24 C ATOM 502 C GLY A 34 -7.788 12.606 3.618 1.00 2.74 C ATOM 503 O GLY A 34 -8.975 12.825 3.760 1.00 2.87 O ATOM 0 H GLY A 34 -8.553 9.638 2.752 1.00 1.93 H new ATOM 0 HA2 GLY A 34 -6.538 10.977 4.283 1.00 2.24 H new ATOM 0 HA3 GLY A 34 -6.746 11.050 2.545 1.00 2.24 H new ATOM 507 N VAL A 35 -6.891 13.552 3.561 1.00 3.08 N ATOM 508 CA VAL A 35 -7.321 14.978 3.673 1.00 3.58 C ATOM 509 C VAL A 35 -8.034 15.418 2.390 1.00 3.50 C ATOM 510 O VAL A 35 -8.591 16.496 2.324 1.00 4.57 O ATOM 511 CB VAL A 35 -6.091 15.856 3.899 1.00 4.01 C ATOM 512 CG1 VAL A 35 -6.523 17.322 3.949 1.00 4.49 C ATOM 513 CG2 VAL A 35 -5.439 15.477 5.229 1.00 4.22 C ATOM 0 H VAL A 35 -5.889 13.404 3.443 1.00 3.08 H new ATOM 0 HA VAL A 35 -8.010 15.080 4.512 1.00 3.58 H new ATOM 0 HB VAL A 35 -5.379 15.709 3.087 1.00 4.01 H new ATOM 0 HG11 VAL A 35 -5.649 17.953 4.110 1.00 4.49 H new ATOM 0 HG12 VAL A 35 -6.998 17.594 3.006 1.00 4.49 H new ATOM 0 HG13 VAL A 35 -7.230 17.465 4.766 1.00 4.49 H new ATOM 0 HG21 VAL A 35 -4.561 16.101 5.395 1.00 4.22 H new ATOM 0 HG22 VAL A 35 -6.151 15.630 6.040 1.00 4.22 H new ATOM 0 HG23 VAL A 35 -5.140 14.429 5.202 1.00 4.22 H new ATOM 523 N GLY A 36 -8.002 14.572 1.398 1.00 2.35 N ATOM 524 CA GLY A 36 -8.671 14.923 0.115 1.00 2.26 C ATOM 525 C GLY A 36 -9.221 13.665 -0.561 1.00 1.89 C ATOM 526 O GLY A 36 -9.267 13.577 -1.772 1.00 1.50 O ATOM 0 H GLY A 36 -7.545 13.660 1.419 1.00 2.35 H new ATOM 0 HA2 GLY A 36 -9.482 15.628 0.301 1.00 2.26 H new ATOM 0 HA3 GLY A 36 -7.963 15.420 -0.548 1.00 2.26 H new ATOM 530 N GLY A 37 -9.629 12.718 0.238 1.00 2.18 N ATOM 531 CA GLY A 37 -10.180 11.460 -0.339 1.00 1.92 C ATOM 532 C GLY A 37 -9.051 10.592 -0.900 1.00 1.59 C ATOM 533 O GLY A 37 -9.292 9.657 -1.636 1.00 1.62 O ATOM 0 H GLY A 37 -9.605 12.760 1.257 1.00 2.18 H new ATOM 0 HA2 GLY A 37 -10.725 10.909 0.427 1.00 1.92 H new ATOM 0 HA3 GLY A 37 -10.893 11.696 -1.129 1.00 1.92 H new ATOM 537 N ARG A 38 -7.840 10.922 -0.540 1.00 1.50 N ATOM 538 CA ARG A 38 -6.684 10.124 -1.045 1.00 1.37 C ATOM 539 C ARG A 38 -6.764 8.687 -0.517 1.00 1.24 C ATOM 540 O ARG A 38 -7.061 8.465 0.640 1.00 1.38 O ATOM 541 CB ARG A 38 -5.382 10.769 -0.569 1.00 1.86 C ATOM 542 CG ARG A 38 -5.095 12.012 -1.415 1.00 2.16 C ATOM 543 CD ARG A 38 -3.752 12.608 -0.991 1.00 2.53 C ATOM 544 NE ARG A 38 -2.661 11.936 -1.752 1.00 1.59 N ATOM 545 CZ ARG A 38 -1.486 12.499 -1.821 1.00 2.05 C ATOM 546 NH1 ARG A 38 -1.394 13.709 -2.301 1.00 2.75 N ATOM 547 NH2 ARG A 38 -0.443 11.834 -1.407 1.00 2.53 N ATOM 0 H ARG A 38 -7.602 11.700 0.075 1.00 1.50 H new ATOM 0 HA ARG A 38 -6.711 10.103 -2.134 1.00 1.37 H new ATOM 0 HB2 ARG A 38 -5.461 11.042 0.483 1.00 1.86 H new ATOM 0 HB3 ARG A 38 -4.559 10.059 -0.653 1.00 1.86 H new ATOM 0 HG2 ARG A 38 -5.073 11.750 -2.473 1.00 2.16 H new ATOM 0 HG3 ARG A 38 -5.890 12.747 -1.285 1.00 2.16 H new ATOM 0 HD2 ARG A 38 -3.739 13.681 -1.183 1.00 2.53 H new ATOM 0 HD3 ARG A 38 -3.602 12.474 0.080 1.00 2.53 H new ATOM 0 HE ARG A 38 -2.831 11.043 -2.215 1.00 1.59 H new ATOM 0 HH11 ARG A 38 -2.232 14.198 -2.614 1.00 2.75 H new ATOM 0 HH12 ARG A 38 -0.484 14.165 -2.363 1.00 2.75 H new ATOM 0 HH21 ARG A 38 -0.554 10.890 -1.037 1.00 2.53 H new ATOM 0 HH22 ARG A 38 0.484 12.258 -1.453 1.00 2.53 H new ATOM 561 N LEU A 39 -6.498 7.745 -1.378 1.00 1.01 N ATOM 562 CA LEU A 39 -6.554 6.318 -0.944 1.00 0.87 C ATOM 563 C LEU A 39 -5.173 5.864 -0.459 1.00 0.88 C ATOM 564 O LEU A 39 -4.227 5.822 -1.221 1.00 0.80 O ATOM 565 CB LEU A 39 -6.998 5.453 -2.130 1.00 0.76 C ATOM 566 CG LEU A 39 -7.165 3.992 -1.677 1.00 0.66 C ATOM 567 CD1 LEU A 39 -8.281 3.894 -0.632 1.00 0.76 C ATOM 568 CD2 LEU A 39 -7.542 3.137 -2.888 1.00 0.51 C ATOM 0 H LEU A 39 -6.246 7.897 -2.355 1.00 1.01 H new ATOM 0 HA LEU A 39 -7.265 6.213 -0.125 1.00 0.87 H new ATOM 0 HB2 LEU A 39 -7.939 5.828 -2.533 1.00 0.76 H new ATOM 0 HB3 LEU A 39 -6.261 5.513 -2.931 1.00 0.76 H new ATOM 0 HG LEU A 39 -6.230 3.640 -1.241 1.00 0.66 H new ATOM 0 HD11 LEU A 39 -8.394 2.857 -0.316 1.00 0.76 H new ATOM 0 HD12 LEU A 39 -8.027 4.511 0.230 1.00 0.76 H new ATOM 0 HD13 LEU A 39 -9.217 4.245 -1.066 1.00 0.76 H new ATOM 0 HD21 LEU A 39 -7.663 2.099 -2.577 1.00 0.51 H new ATOM 0 HD22 LEU A 39 -8.478 3.500 -3.312 1.00 0.51 H new ATOM 0 HD23 LEU A 39 -6.754 3.202 -3.639 1.00 0.51 H new ATOM 580 N THR A 40 -5.088 5.531 0.800 1.00 0.98 N ATOM 581 CA THR A 40 -3.778 5.078 1.352 1.00 1.00 C ATOM 582 C THR A 40 -3.666 3.551 1.265 1.00 0.67 C ATOM 583 O THR A 40 -4.573 2.885 0.808 1.00 0.63 O ATOM 584 CB THR A 40 -3.673 5.515 2.815 1.00 1.16 C ATOM 585 OG1 THR A 40 -4.495 4.596 3.528 1.00 1.04 O ATOM 586 CG2 THR A 40 -4.313 6.884 3.037 1.00 1.62 C ATOM 0 H THR A 40 -5.861 5.552 1.466 1.00 0.98 H new ATOM 0 HA THR A 40 -2.970 5.524 0.772 1.00 1.00 H new ATOM 0 HB THR A 40 -2.627 5.549 3.120 1.00 1.16 H new ATOM 0 HG1 THR A 40 -5.428 4.895 3.492 1.00 1.04 H new ATOM 0 HG21 THR A 40 -4.220 7.163 4.087 1.00 1.62 H new ATOM 0 HG22 THR A 40 -3.808 7.626 2.418 1.00 1.62 H new ATOM 0 HG23 THR A 40 -5.368 6.841 2.765 1.00 1.62 H new ATOM 594 N ARG A 41 -2.553 3.033 1.707 1.00 0.54 N ATOM 595 CA ARG A 41 -2.365 1.552 1.658 1.00 0.53 C ATOM 596 C ARG A 41 -2.860 0.913 2.959 1.00 0.61 C ATOM 597 O ARG A 41 -2.910 -0.295 3.080 1.00 1.07 O ATOM 598 CB ARG A 41 -0.879 1.245 1.471 1.00 0.75 C ATOM 599 CG ARG A 41 -0.726 -0.175 0.921 1.00 1.19 C ATOM 600 CD ARG A 41 0.761 -0.480 0.729 1.00 1.80 C ATOM 601 NE ARG A 41 1.413 -0.570 2.066 1.00 1.82 N ATOM 602 CZ ARG A 41 2.615 -1.068 2.160 1.00 2.30 C ATOM 603 NH1 ARG A 41 3.616 -0.404 1.648 1.00 3.69 N ATOM 604 NH2 ARG A 41 2.777 -2.214 2.763 1.00 1.62 N ATOM 0 H ARG A 41 -1.773 3.562 2.096 1.00 0.54 H new ATOM 0 HA ARG A 41 -2.938 1.143 0.826 1.00 0.53 H new ATOM 0 HB2 ARG A 41 -0.430 1.964 0.786 1.00 0.75 H new ATOM 0 HB3 ARG A 41 -0.353 1.339 2.421 1.00 0.75 H new ATOM 0 HG2 ARG A 41 -1.172 -0.894 1.608 1.00 1.19 H new ATOM 0 HG3 ARG A 41 -1.255 -0.270 -0.027 1.00 1.19 H new ATOM 0 HD2 ARG A 41 0.886 -1.416 0.185 1.00 1.80 H new ATOM 0 HD3 ARG A 41 1.232 0.301 0.132 1.00 1.80 H new ATOM 0 HE ARG A 41 0.924 -0.245 2.900 1.00 1.82 H new ATOM 0 HH11 ARG A 41 3.451 0.489 1.184 1.00 3.69 H new ATOM 0 HH12 ARG A 41 4.563 -0.778 1.712 1.00 3.69 H new ATOM 0 HH21 ARG A 41 1.971 -2.705 3.151 1.00 1.62 H new ATOM 0 HH22 ARG A 41 3.709 -2.619 2.846 1.00 1.62 H new ATOM 618 N GLU A 42 -3.215 1.738 3.905 1.00 0.34 N ATOM 619 CA GLU A 42 -3.708 1.194 5.204 1.00 0.68 C ATOM 620 C GLU A 42 -5.240 1.122 5.202 1.00 0.77 C ATOM 621 O GLU A 42 -5.844 0.685 6.161 1.00 1.13 O ATOM 622 CB GLU A 42 -3.243 2.108 6.337 1.00 0.89 C ATOM 623 CG GLU A 42 -2.764 1.250 7.509 1.00 1.64 C ATOM 624 CD GLU A 42 -3.879 0.286 7.919 1.00 3.11 C ATOM 625 OE1 GLU A 42 -4.795 0.762 8.568 1.00 3.48 O ATOM 626 OE2 GLU A 42 -3.751 -0.874 7.559 1.00 4.26 O ATOM 0 H GLU A 42 -3.186 2.755 3.838 1.00 0.34 H new ATOM 0 HA GLU A 42 -3.309 0.190 5.347 1.00 0.68 H new ATOM 0 HB2 GLU A 42 -2.437 2.755 5.991 1.00 0.89 H new ATOM 0 HB3 GLU A 42 -4.059 2.757 6.655 1.00 0.89 H new ATOM 0 HG2 GLU A 42 -1.871 0.692 7.225 1.00 1.64 H new ATOM 0 HG3 GLU A 42 -2.489 1.885 8.351 1.00 1.64 H new ATOM 633 N ASP A 43 -5.833 1.555 4.122 1.00 0.50 N ATOM 634 CA ASP A 43 -7.323 1.520 4.041 1.00 0.62 C ATOM 635 C ASP A 43 -7.784 0.236 3.341 1.00 0.53 C ATOM 636 O ASP A 43 -8.582 -0.511 3.870 1.00 0.88 O ATOM 637 CB ASP A 43 -7.808 2.734 3.252 1.00 0.65 C ATOM 638 CG ASP A 43 -7.922 3.936 4.193 1.00 0.94 C ATOM 639 OD1 ASP A 43 -8.619 3.784 5.182 1.00 2.26 O ATOM 640 OD2 ASP A 43 -7.306 4.937 3.867 1.00 0.66 O ATOM 0 H ASP A 43 -5.357 1.928 3.300 1.00 0.50 H new ATOM 0 HA ASP A 43 -7.739 1.541 5.048 1.00 0.62 H new ATOM 0 HB2 ASP A 43 -7.114 2.956 2.442 1.00 0.65 H new ATOM 0 HB3 ASP A 43 -8.775 2.523 2.795 1.00 0.65 H new ATOM 645 N VAL A 44 -7.270 0.010 2.162 1.00 0.08 N ATOM 646 CA VAL A 44 -7.667 -1.218 1.414 1.00 0.16 C ATOM 647 C VAL A 44 -7.337 -2.470 2.235 1.00 0.26 C ATOM 648 O VAL A 44 -8.147 -3.368 2.354 1.00 0.19 O ATOM 649 CB VAL A 44 -6.905 -1.263 0.090 1.00 0.23 C ATOM 650 CG1 VAL A 44 -7.406 -2.447 -0.740 1.00 0.35 C ATOM 651 CG2 VAL A 44 -7.157 0.035 -0.681 1.00 0.27 C ATOM 0 H VAL A 44 -6.599 0.615 1.688 1.00 0.08 H new ATOM 0 HA VAL A 44 -8.741 -1.193 1.227 1.00 0.16 H new ATOM 0 HB VAL A 44 -5.838 -1.375 0.284 1.00 0.23 H new ATOM 0 HG11 VAL A 44 -6.865 -2.483 -1.686 1.00 0.35 H new ATOM 0 HG12 VAL A 44 -7.238 -3.373 -0.191 1.00 0.35 H new ATOM 0 HG13 VAL A 44 -8.472 -2.329 -0.936 1.00 0.35 H new ATOM 0 HG21 VAL A 44 -6.615 0.008 -1.626 1.00 0.27 H new ATOM 0 HG22 VAL A 44 -8.224 0.140 -0.877 1.00 0.27 H new ATOM 0 HG23 VAL A 44 -6.811 0.883 -0.089 1.00 0.27 H new ATOM 661 N GLU A 45 -6.154 -2.500 2.782 1.00 0.64 N ATOM 662 CA GLU A 45 -5.752 -3.685 3.598 1.00 0.79 C ATOM 663 C GLU A 45 -6.799 -3.964 4.682 1.00 0.64 C ATOM 664 O GLU A 45 -7.056 -5.103 5.020 1.00 0.56 O ATOM 665 CB GLU A 45 -4.402 -3.403 4.257 1.00 1.09 C ATOM 666 CG GLU A 45 -3.442 -4.553 3.949 1.00 2.07 C ATOM 667 CD GLU A 45 -3.092 -4.535 2.459 1.00 3.98 C ATOM 668 OE1 GLU A 45 -2.233 -3.740 2.115 1.00 4.55 O ATOM 669 OE2 GLU A 45 -3.703 -5.318 1.750 1.00 5.07 O ATOM 0 H GLU A 45 -5.452 -1.764 2.702 1.00 0.64 H new ATOM 0 HA GLU A 45 -5.676 -4.557 2.949 1.00 0.79 H new ATOM 0 HB2 GLU A 45 -3.993 -2.463 3.887 1.00 1.09 H new ATOM 0 HB3 GLU A 45 -4.525 -3.295 5.335 1.00 1.09 H new ATOM 0 HG2 GLU A 45 -2.537 -4.456 4.548 1.00 2.07 H new ATOM 0 HG3 GLU A 45 -3.900 -5.506 4.215 1.00 2.07 H new ATOM 676 N LYS A 46 -7.381 -2.919 5.202 1.00 0.64 N ATOM 677 CA LYS A 46 -8.412 -3.107 6.265 1.00 0.56 C ATOM 678 C LYS A 46 -9.692 -3.700 5.666 1.00 0.39 C ATOM 679 O LYS A 46 -10.382 -4.468 6.307 1.00 0.94 O ATOM 680 CB LYS A 46 -8.726 -1.752 6.901 1.00 0.66 C ATOM 681 CG LYS A 46 -9.060 -1.953 8.384 1.00 0.52 C ATOM 682 CD LYS A 46 -9.379 -0.596 9.018 1.00 0.25 C ATOM 683 CE LYS A 46 -8.093 0.002 9.594 1.00 1.57 C ATOM 684 NZ LYS A 46 -7.789 -0.598 10.924 1.00 1.98 N ATOM 0 H LYS A 46 -7.191 -1.951 4.941 1.00 0.64 H new ATOM 0 HA LYS A 46 -8.028 -3.793 7.020 1.00 0.56 H new ATOM 0 HB2 LYS A 46 -7.873 -1.082 6.796 1.00 0.66 H new ATOM 0 HB3 LYS A 46 -9.565 -1.282 6.388 1.00 0.66 H new ATOM 0 HG2 LYS A 46 -9.911 -2.626 8.489 1.00 0.52 H new ATOM 0 HG3 LYS A 46 -8.220 -2.419 8.898 1.00 0.52 H new ATOM 0 HD2 LYS A 46 -9.806 0.076 8.273 1.00 0.25 H new ATOM 0 HD3 LYS A 46 -10.124 -0.714 9.805 1.00 0.25 H new ATOM 0 HE2 LYS A 46 -7.264 -0.176 8.910 1.00 1.57 H new ATOM 0 HE3 LYS A 46 -8.199 1.082 9.691 1.00 1.57 H new ATOM 0 HZ1 LYS A 46 -6.962 -0.122 11.339 1.00 1.98 H new ATOM 0 HZ2 LYS A 46 -8.608 -0.480 11.554 1.00 1.98 H new ATOM 0 HZ3 LYS A 46 -7.584 -1.611 10.809 1.00 1.98 H new ATOM 698 N HIS A 47 -9.982 -3.329 4.450 1.00 0.55 N ATOM 699 CA HIS A 47 -11.215 -3.861 3.797 1.00 0.61 C ATOM 700 C HIS A 47 -11.080 -5.368 3.555 1.00 0.64 C ATOM 701 O HIS A 47 -12.064 -6.069 3.424 1.00 0.78 O ATOM 702 CB HIS A 47 -11.419 -3.149 2.461 1.00 0.59 C ATOM 703 CG HIS A 47 -12.553 -3.832 1.693 1.00 0.30 C ATOM 704 ND1 HIS A 47 -13.771 -3.567 1.825 1.00 0.61 N ATOM 705 CD2 HIS A 47 -12.498 -4.831 0.739 1.00 0.37 C ATOM 706 CE1 HIS A 47 -14.486 -4.288 1.061 1.00 0.77 C ATOM 707 NE2 HIS A 47 -13.757 -5.127 0.328 1.00 0.73 N ATOM 0 H HIS A 47 -9.427 -2.688 3.884 1.00 0.55 H new ATOM 0 HA HIS A 47 -12.070 -3.684 4.449 1.00 0.61 H new ATOM 0 HB2 HIS A 47 -11.658 -2.099 2.628 1.00 0.59 H new ATOM 0 HB3 HIS A 47 -10.499 -3.177 1.876 1.00 0.59 H new ATOM 0 HD2 HIS A 47 -11.596 -5.302 0.378 1.00 0.37 H new ATOM 0 HE1 HIS A 47 -15.563 -4.227 1.012 1.00 0.77 H new ATOM 0 HE2 HIS A 47 -14.064 -5.813 -0.362 1.00 0.73 H new ATOM 715 N LEU A 48 -9.862 -5.833 3.500 1.00 0.54 N ATOM 716 CA LEU A 48 -9.646 -7.292 3.264 1.00 0.65 C ATOM 717 C LEU A 48 -9.822 -8.072 4.571 1.00 0.67 C ATOM 718 O LEU A 48 -10.713 -8.888 4.695 1.00 1.30 O ATOM 719 CB LEU A 48 -8.232 -7.506 2.728 1.00 0.61 C ATOM 720 CG LEU A 48 -8.198 -7.138 1.243 1.00 0.81 C ATOM 721 CD1 LEU A 48 -6.801 -6.628 0.882 1.00 0.83 C ATOM 722 CD2 LEU A 48 -8.512 -8.380 0.408 1.00 0.92 C ATOM 0 H LEU A 48 -9.015 -5.275 3.607 1.00 0.54 H new ATOM 0 HA LEU A 48 -10.377 -7.651 2.540 1.00 0.65 H new ATOM 0 HB2 LEU A 48 -7.523 -6.893 3.284 1.00 0.61 H new ATOM 0 HB3 LEU A 48 -7.931 -8.545 2.865 1.00 0.61 H new ATOM 0 HG LEU A 48 -8.937 -6.363 1.040 1.00 0.81 H new ATOM 0 HD11 LEU A 48 -6.772 -6.365 -0.175 1.00 0.83 H new ATOM 0 HD12 LEU A 48 -6.569 -5.748 1.482 1.00 0.83 H new ATOM 0 HD13 LEU A 48 -6.066 -7.408 1.082 1.00 0.83 H new ATOM 0 HD21 LEU A 48 -8.489 -8.122 -0.651 1.00 0.92 H new ATOM 0 HD22 LEU A 48 -7.769 -9.152 0.610 1.00 0.92 H new ATOM 0 HD23 LEU A 48 -9.502 -8.753 0.669 1.00 0.92 H new