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 -11:sc= 0.398 USER MOD Single : A 23 HIS : no HD1:sc= -0.299 K(o=-0.3,f=-0.99) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.521 F(o=-2.5!,f=-0.52) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0799 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 77:sc= 0.315 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 46 LYS NZ :NH3+ 152:sc= -0.413 (180deg=-1.07) USER MOD Single : A 47 HIS : no HD1:sc= -2.46! C(o=-2.5!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.667 0.272 -1.109 1.00 1.38 N ATOM 181 CA SER A 13 3.719 -1.052 -1.795 1.00 1.83 C ATOM 182 C SER A 13 3.844 -0.843 -3.335 1.00 1.25 C ATOM 183 O SER A 13 2.943 -0.300 -3.943 1.00 0.82 O ATOM 184 CB SER A 13 2.419 -1.801 -1.502 1.00 2.31 C ATOM 185 OG SER A 13 1.596 -0.835 -0.866 1.00 3.33 O ATOM 0 HA SER A 13 4.578 -1.619 -1.436 1.00 1.83 H new ATOM 0 HB2 SER A 13 1.960 -2.175 -2.417 1.00 2.31 H new ATOM 0 HB3 SER A 13 2.592 -2.663 -0.857 1.00 2.31 H new ATOM 0 HG SER A 13 2.131 -0.045 -0.644 1.00 3.33 H new ATOM 191 N PRO A 14 4.957 -1.270 -3.952 1.00 1.31 N ATOM 192 CA PRO A 14 5.123 -1.091 -5.403 1.00 0.94 C ATOM 193 C PRO A 14 4.018 -1.823 -6.174 1.00 0.37 C ATOM 194 O PRO A 14 3.774 -1.543 -7.330 1.00 0.36 O ATOM 195 CB PRO A 14 6.495 -1.686 -5.738 1.00 1.30 C ATOM 196 CG PRO A 14 7.114 -2.208 -4.408 1.00 1.75 C ATOM 197 CD PRO A 14 6.092 -1.945 -3.288 1.00 1.84 C ATOM 0 HA PRO A 14 5.057 -0.040 -5.685 1.00 0.94 H new ATOM 0 HB2 PRO A 14 6.396 -2.497 -6.459 1.00 1.30 H new ATOM 0 HB3 PRO A 14 7.139 -0.933 -6.192 1.00 1.30 H new ATOM 0 HG2 PRO A 14 7.338 -3.272 -4.481 1.00 1.75 H new ATOM 0 HG3 PRO A 14 8.054 -1.699 -4.197 1.00 1.75 H new ATOM 0 HD2 PRO A 14 5.776 -2.876 -2.816 1.00 1.84 H new ATOM 0 HD3 PRO A 14 6.519 -1.319 -2.504 1.00 1.84 H new ATOM 205 N ALA A 15 3.373 -2.746 -5.511 1.00 0.66 N ATOM 206 CA ALA A 15 2.280 -3.508 -6.185 1.00 0.74 C ATOM 207 C ALA A 15 0.916 -2.921 -5.807 1.00 0.79 C ATOM 208 O ALA A 15 -0.104 -3.329 -6.328 1.00 1.08 O ATOM 209 CB ALA A 15 2.346 -4.970 -5.746 1.00 1.23 C ATOM 0 H ALA A 15 3.553 -3.004 -4.541 1.00 0.66 H new ATOM 0 HA ALA A 15 2.406 -3.438 -7.265 1.00 0.74 H new ATOM 0 HB1 ALA A 15 1.550 -5.533 -6.234 1.00 1.23 H new ATOM 0 HB2 ALA A 15 3.312 -5.390 -6.025 1.00 1.23 H new ATOM 0 HB3 ALA A 15 2.223 -5.031 -4.665 1.00 1.23 H new ATOM 215 N ILE A 16 0.928 -1.975 -4.908 1.00 0.66 N ATOM 216 CA ILE A 16 -0.359 -1.349 -4.485 1.00 0.69 C ATOM 217 C ILE A 16 -1.219 -1.029 -5.711 1.00 0.66 C ATOM 218 O ILE A 16 -2.427 -0.947 -5.622 1.00 0.72 O ATOM 219 CB ILE A 16 -0.062 -0.059 -3.720 1.00 0.68 C ATOM 220 CG1 ILE A 16 -1.354 0.452 -3.076 1.00 0.72 C ATOM 221 CG2 ILE A 16 0.467 0.995 -4.694 1.00 0.52 C ATOM 222 CD1 ILE A 16 -1.061 1.751 -2.324 1.00 0.71 C ATOM 0 H ILE A 16 1.764 -1.611 -4.451 1.00 0.66 H new ATOM 0 HA ILE A 16 -0.902 -2.044 -3.845 1.00 0.69 H new ATOM 0 HB ILE A 16 0.683 -0.252 -2.948 1.00 0.68 H new ATOM 0 HG12 ILE A 16 -2.112 0.623 -3.840 1.00 0.72 H new ATOM 0 HG13 ILE A 16 -1.754 -0.296 -2.392 1.00 0.72 H new ATOM 0 HG21 ILE A 16 0.680 1.917 -4.152 1.00 0.52 H new ATOM 0 HG22 ILE A 16 1.381 0.631 -5.164 1.00 0.52 H new ATOM 0 HG23 ILE A 16 -0.282 1.190 -5.461 1.00 0.52 H new ATOM 0 HD11 ILE A 16 -1.978 2.119 -1.863 1.00 0.71 H new ATOM 0 HD12 ILE A 16 -0.316 1.564 -1.551 1.00 0.71 H new ATOM 0 HD13 ILE A 16 -0.680 2.497 -3.021 1.00 0.71 H new ATOM 234 N ARG A 17 -0.574 -0.855 -6.832 1.00 0.61 N ATOM 235 CA ARG A 17 -1.336 -0.537 -8.074 1.00 0.71 C ATOM 236 C ARG A 17 -1.884 -1.824 -8.704 1.00 0.81 C ATOM 237 O ARG A 17 -2.959 -1.829 -9.272 1.00 1.01 O ATOM 238 CB ARG A 17 -0.406 0.160 -9.065 1.00 0.78 C ATOM 239 CG ARG A 17 0.282 1.335 -8.366 1.00 0.66 C ATOM 240 CD ARG A 17 0.745 2.345 -9.418 1.00 0.94 C ATOM 241 NE ARG A 17 -0.321 3.369 -9.609 1.00 1.70 N ATOM 242 CZ ARG A 17 -0.777 3.602 -10.809 1.00 1.93 C ATOM 243 NH1 ARG A 17 -1.681 2.804 -11.307 1.00 2.49 N ATOM 244 NH2 ARG A 17 -0.314 4.627 -11.472 1.00 2.44 N ATOM 0 H ARG A 17 0.438 -0.918 -6.942 1.00 0.61 H new ATOM 0 HA ARG A 17 -2.172 0.116 -7.825 1.00 0.71 H new ATOM 0 HB2 ARG A 17 0.338 -0.542 -9.440 1.00 0.78 H new ATOM 0 HB3 ARG A 17 -0.972 0.514 -9.926 1.00 0.78 H new ATOM 0 HG2 ARG A 17 -0.405 1.810 -7.666 1.00 0.66 H new ATOM 0 HG3 ARG A 17 1.134 0.980 -7.785 1.00 0.66 H new ATOM 0 HD2 ARG A 17 1.672 2.822 -9.100 1.00 0.94 H new ATOM 0 HD3 ARG A 17 0.954 1.838 -10.360 1.00 0.94 H new ATOM 0 HE ARG A 17 -0.691 3.883 -8.809 1.00 1.70 H new ATOM 0 HH11 ARG A 17 -2.020 2.013 -10.760 1.00 2.49 H new ATOM 0 HH12 ARG A 17 -2.049 2.971 -12.244 1.00 2.49 H new ATOM 0 HH21 ARG A 17 0.392 5.230 -11.051 1.00 2.44 H new ATOM 0 HH22 ARG A 17 -0.659 4.825 -12.411 1.00 2.44 H new ATOM 258 N ARG A 18 -1.129 -2.886 -8.588 1.00 0.75 N ATOM 259 CA ARG A 18 -1.584 -4.183 -9.175 1.00 0.86 C ATOM 260 C ARG A 18 -2.121 -5.107 -8.076 1.00 0.64 C ATOM 261 O ARG A 18 -2.481 -6.237 -8.333 1.00 0.72 O ATOM 262 CB ARG A 18 -0.401 -4.858 -9.868 1.00 1.14 C ATOM 263 CG ARG A 18 0.555 -3.784 -10.394 1.00 1.19 C ATOM 264 CD ARG A 18 1.612 -4.443 -11.282 1.00 1.11 C ATOM 265 NE ARG A 18 2.825 -3.580 -11.312 1.00 2.38 N ATOM 266 CZ ARG A 18 3.366 -3.277 -12.461 1.00 3.04 C ATOM 267 NH1 ARG A 18 2.706 -2.510 -13.286 1.00 3.74 N ATOM 268 NH2 ARG A 18 4.548 -3.750 -12.746 1.00 3.48 N ATOM 0 H ARG A 18 -0.225 -2.913 -8.117 1.00 0.75 H new ATOM 0 HA ARG A 18 -2.381 -3.990 -9.893 1.00 0.86 H new ATOM 0 HB2 ARG A 18 0.119 -5.514 -9.170 1.00 1.14 H new ATOM 0 HB3 ARG A 18 -0.753 -5.482 -10.689 1.00 1.14 H new ATOM 0 HG2 ARG A 18 0.003 -3.034 -10.961 1.00 1.19 H new ATOM 0 HG3 ARG A 18 1.033 -3.266 -9.562 1.00 1.19 H new ATOM 0 HD2 ARG A 18 1.863 -5.432 -10.898 1.00 1.11 H new ATOM 0 HD3 ARG A 18 1.223 -4.582 -12.291 1.00 1.11 H new ATOM 0 HE ARG A 18 3.229 -3.229 -10.444 1.00 2.38 H new ATOM 0 HH11 ARG A 18 1.784 -2.158 -13.028 1.00 3.74 H new ATOM 0 HH12 ARG A 18 3.113 -2.262 -14.188 1.00 3.74 H new ATOM 0 HH21 ARG A 18 5.034 -4.346 -12.076 1.00 3.48 H new ATOM 0 HH22 ARG A 18 4.986 -3.524 -13.639 1.00 3.48 H new ATOM 282 N LEU A 19 -2.163 -4.603 -6.873 1.00 0.45 N ATOM 283 CA LEU A 19 -2.672 -5.441 -5.747 1.00 0.41 C ATOM 284 C LEU A 19 -4.203 -5.465 -5.751 1.00 0.25 C ATOM 285 O LEU A 19 -4.816 -6.256 -5.063 1.00 0.26 O ATOM 286 CB LEU A 19 -2.176 -4.858 -4.425 1.00 0.53 C ATOM 287 CG LEU A 19 -2.144 -5.967 -3.370 1.00 1.05 C ATOM 288 CD1 LEU A 19 -0.766 -6.630 -3.379 1.00 1.39 C ATOM 289 CD2 LEU A 19 -2.398 -5.356 -1.990 1.00 1.39 C ATOM 0 H LEU A 19 -1.871 -3.659 -6.621 1.00 0.45 H new ATOM 0 HA LEU A 19 -2.305 -6.460 -5.866 1.00 0.41 H new ATOM 0 HB2 LEU A 19 -1.181 -4.431 -4.552 1.00 0.53 H new ATOM 0 HB3 LEU A 19 -2.831 -4.049 -4.101 1.00 0.53 H new ATOM 0 HG LEU A 19 -2.911 -6.708 -3.592 1.00 1.05 H new ATOM 0 HD11 LEU A 19 -0.738 -7.421 -2.629 1.00 1.39 H new ATOM 0 HD12 LEU A 19 -0.574 -7.056 -4.364 1.00 1.39 H new ATOM 0 HD13 LEU A 19 -0.003 -5.886 -3.151 1.00 1.39 H new ATOM 0 HD21 LEU A 19 -2.376 -6.142 -1.235 1.00 1.39 H new ATOM 0 HD22 LEU A 19 -1.625 -4.620 -1.770 1.00 1.39 H new ATOM 0 HD23 LEU A 19 -3.374 -4.871 -1.981 1.00 1.39 H new ATOM 301 N LEU A 20 -4.790 -4.595 -6.528 1.00 0.45 N ATOM 302 CA LEU A 20 -6.280 -4.556 -6.587 1.00 0.40 C ATOM 303 C LEU A 20 -6.798 -5.598 -7.585 1.00 0.54 C ATOM 304 O LEU A 20 -7.824 -6.212 -7.369 1.00 0.63 O ATOM 305 CB LEU A 20 -6.727 -3.162 -7.026 1.00 0.44 C ATOM 306 CG LEU A 20 -6.262 -2.135 -5.992 1.00 0.22 C ATOM 307 CD1 LEU A 20 -6.033 -0.790 -6.685 1.00 0.33 C ATOM 308 CD2 LEU A 20 -7.343 -1.970 -4.922 1.00 0.46 C ATOM 0 H LEU A 20 -4.309 -3.916 -7.118 1.00 0.45 H new ATOM 0 HA LEU A 20 -6.685 -4.782 -5.600 1.00 0.40 H new ATOM 0 HB2 LEU A 20 -6.310 -2.925 -8.005 1.00 0.44 H new ATOM 0 HB3 LEU A 20 -7.812 -3.130 -7.126 1.00 0.44 H new ATOM 0 HG LEU A 20 -5.335 -2.475 -5.530 1.00 0.22 H new ATOM 0 HD11 LEU A 20 -5.701 -0.055 -5.952 1.00 0.33 H new ATOM 0 HD12 LEU A 20 -5.271 -0.903 -7.456 1.00 0.33 H new ATOM 0 HD13 LEU A 20 -6.964 -0.453 -7.142 1.00 0.33 H new ATOM 0 HD21 LEU A 20 -7.015 -1.239 -4.183 1.00 0.46 H new ATOM 0 HD22 LEU A 20 -8.267 -1.626 -5.388 1.00 0.46 H new ATOM 0 HD23 LEU A 20 -7.519 -2.927 -4.432 1.00 0.46 H new ATOM 320 N ALA A 21 -6.076 -5.774 -8.657 1.00 0.68 N ATOM 321 CA ALA A 21 -6.510 -6.772 -9.677 1.00 0.84 C ATOM 322 C ALA A 21 -5.969 -8.161 -9.322 1.00 0.61 C ATOM 323 O ALA A 21 -6.231 -9.127 -10.011 1.00 0.60 O ATOM 324 CB ALA A 21 -5.974 -6.353 -11.046 1.00 1.25 C ATOM 0 H ALA A 21 -5.212 -5.276 -8.871 1.00 0.68 H new ATOM 0 HA ALA A 21 -7.599 -6.812 -9.699 1.00 0.84 H new ATOM 0 HB1 ALA A 21 -6.287 -7.078 -11.797 1.00 1.25 H new ATOM 0 HB2 ALA A 21 -6.367 -5.370 -11.305 1.00 1.25 H new ATOM 0 HB3 ALA A 21 -4.885 -6.312 -11.013 1.00 1.25 H new ATOM 330 N GLU A 22 -5.225 -8.230 -8.251 1.00 0.53 N ATOM 331 CA GLU A 22 -4.657 -9.547 -7.838 1.00 0.46 C ATOM 332 C GLU A 22 -5.604 -10.250 -6.861 1.00 0.42 C ATOM 333 O GLU A 22 -5.456 -11.425 -6.588 1.00 0.68 O ATOM 334 CB GLU A 22 -3.306 -9.318 -7.163 1.00 0.67 C ATOM 335 CG GLU A 22 -2.432 -10.559 -7.355 1.00 1.28 C ATOM 336 CD GLU A 22 -1.152 -10.408 -6.532 1.00 1.07 C ATOM 337 OE1 GLU A 22 -1.224 -9.693 -5.546 1.00 1.49 O ATOM 338 OE2 GLU A 22 -0.174 -11.016 -6.936 1.00 1.72 O ATOM 0 H GLU A 22 -4.987 -7.441 -7.650 1.00 0.53 H new ATOM 0 HA GLU A 22 -4.531 -10.176 -8.719 1.00 0.46 H new ATOM 0 HB2 GLU A 22 -2.816 -8.443 -7.591 1.00 0.67 H new ATOM 0 HB3 GLU A 22 -3.446 -9.118 -6.101 1.00 0.67 H new ATOM 0 HG2 GLU A 22 -2.975 -11.452 -7.044 1.00 1.28 H new ATOM 0 HG3 GLU A 22 -2.187 -10.686 -8.410 1.00 1.28 H new ATOM 345 N HIS A 23 -6.557 -9.510 -6.354 1.00 0.60 N ATOM 346 CA HIS A 23 -7.531 -10.111 -5.391 1.00 0.68 C ATOM 347 C HIS A 23 -8.958 -9.676 -5.745 1.00 0.69 C ATOM 348 O HIS A 23 -9.880 -9.879 -4.980 1.00 0.77 O ATOM 349 CB HIS A 23 -7.190 -9.643 -3.977 1.00 0.91 C ATOM 350 CG HIS A 23 -5.713 -9.918 -3.695 1.00 1.10 C ATOM 351 ND1 HIS A 23 -5.166 -11.044 -3.759 1.00 1.26 N ATOM 352 CD2 HIS A 23 -4.708 -9.045 -3.323 1.00 1.20 C ATOM 353 CE1 HIS A 23 -3.930 -10.974 -3.471 1.00 1.47 C ATOM 354 NE2 HIS A 23 -3.549 -9.733 -3.178 1.00 1.42 N ATOM 0 H HIS A 23 -6.703 -8.522 -6.563 1.00 0.60 H new ATOM 0 HA HIS A 23 -7.469 -11.198 -5.447 1.00 0.68 H new ATOM 0 HB2 HIS A 23 -7.399 -8.578 -3.874 1.00 0.91 H new ATOM 0 HB3 HIS A 23 -7.814 -10.163 -3.250 1.00 0.91 H new ATOM 0 HD2 HIS A 23 -4.827 -7.982 -3.172 1.00 1.20 H new ATOM 0 HE1 HIS A 23 -3.265 -11.825 -3.465 1.00 1.47 H new ATOM 0 HE2 HIS A 23 -2.626 -9.389 -2.913 1.00 1.42 H new ATOM 362 N ASN A 24 -9.108 -9.086 -6.901 1.00 0.89 N ATOM 363 CA ASN A 24 -10.467 -8.634 -7.324 1.00 1.07 C ATOM 364 C ASN A 24 -11.054 -7.666 -6.289 1.00 0.79 C ATOM 365 O ASN A 24 -11.960 -8.015 -5.558 1.00 1.14 O ATOM 366 CB ASN A 24 -11.378 -9.854 -7.456 1.00 1.46 C ATOM 367 CG ASN A 24 -12.621 -9.473 -8.262 1.00 2.35 C ATOM 368 OD1 ASN A 24 -13.231 -8.352 -7.994 1.00 2.54 O flip ATOM 369 ND2 ASN A 24 -13.048 -10.194 -9.143 1.00 3.58 N flip ATOM 0 H ASN A 24 -8.357 -8.899 -7.565 1.00 0.89 H new ATOM 0 HA ASN A 24 -10.392 -8.118 -8.281 1.00 1.07 H new ATOM 0 HB2 ASN A 24 -10.846 -10.668 -7.949 1.00 1.46 H new ATOM 0 HB3 ASN A 24 -11.667 -10.215 -6.469 1.00 1.46 H new ATOM 0 HD21 ASN A 24 -12.575 -11.072 -9.357 1.00 3.58 H new ATOM 0 HD22 ASN A 24 -13.879 -9.921 -9.668 1.00 3.58 H new ATOM 376 N LEU A 25 -10.520 -6.468 -6.257 1.00 0.45 N ATOM 377 CA LEU A 25 -11.025 -5.451 -5.278 1.00 0.42 C ATOM 378 C LEU A 25 -11.451 -4.176 -6.014 1.00 0.34 C ATOM 379 O LEU A 25 -10.829 -3.776 -6.977 1.00 0.70 O ATOM 380 CB LEU A 25 -9.908 -5.110 -4.294 1.00 0.85 C ATOM 381 CG LEU A 25 -9.405 -6.399 -3.638 1.00 1.54 C ATOM 382 CD1 LEU A 25 -8.231 -6.067 -2.716 1.00 1.79 C ATOM 383 CD2 LEU A 25 -10.532 -7.036 -2.815 1.00 1.83 C ATOM 0 H LEU A 25 -9.762 -6.151 -6.861 1.00 0.45 H new ATOM 0 HA LEU A 25 -11.884 -5.861 -4.747 1.00 0.42 H new ATOM 0 HB2 LEU A 25 -9.091 -4.609 -4.812 1.00 0.85 H new ATOM 0 HB3 LEU A 25 -10.274 -4.420 -3.534 1.00 0.85 H new ATOM 0 HG LEU A 25 -9.084 -7.098 -4.410 1.00 1.54 H new ATOM 0 HD11 LEU A 25 -7.868 -6.981 -2.246 1.00 1.79 H new ATOM 0 HD12 LEU A 25 -7.428 -5.615 -3.298 1.00 1.79 H new ATOM 0 HD13 LEU A 25 -8.559 -5.368 -1.946 1.00 1.79 H new ATOM 0 HD21 LEU A 25 -10.170 -7.953 -2.350 1.00 1.83 H new ATOM 0 HD22 LEU A 25 -10.855 -6.340 -2.041 1.00 1.83 H new ATOM 0 HD23 LEU A 25 -11.373 -7.268 -3.468 1.00 1.83 H new ATOM 395 N ASP A 26 -12.506 -3.567 -5.539 1.00 0.49 N ATOM 396 CA ASP A 26 -12.993 -2.315 -6.193 1.00 0.35 C ATOM 397 C ASP A 26 -12.552 -1.091 -5.383 1.00 0.36 C ATOM 398 O ASP A 26 -13.231 -0.671 -4.467 1.00 0.45 O ATOM 399 CB ASP A 26 -14.517 -2.353 -6.266 1.00 0.61 C ATOM 400 CG ASP A 26 -15.040 -3.476 -5.368 1.00 2.36 C ATOM 401 OD1 ASP A 26 -14.690 -4.609 -5.659 1.00 2.89 O ATOM 402 OD2 ASP A 26 -15.759 -3.138 -4.443 1.00 3.52 O ATOM 0 H ASP A 26 -13.048 -3.879 -4.733 1.00 0.49 H new ATOM 0 HA ASP A 26 -12.573 -2.245 -7.196 1.00 0.35 H new ATOM 0 HB2 ASP A 26 -14.931 -1.396 -5.949 1.00 0.61 H new ATOM 0 HB3 ASP A 26 -14.839 -2.515 -7.295 1.00 0.61 H new ATOM 407 N ALA A 27 -11.422 -0.544 -5.740 1.00 0.63 N ATOM 408 CA ALA A 27 -10.920 0.652 -5.003 1.00 0.83 C ATOM 409 C ALA A 27 -12.034 1.695 -4.858 1.00 0.87 C ATOM 410 O ALA A 27 -12.246 2.236 -3.791 1.00 0.79 O ATOM 411 CB ALA A 27 -9.750 1.261 -5.776 1.00 1.00 C ATOM 0 H ALA A 27 -10.829 -0.869 -6.503 1.00 0.63 H new ATOM 0 HA ALA A 27 -10.593 0.348 -4.009 1.00 0.83 H new ATOM 0 HB1 ALA A 27 -9.378 2.136 -5.243 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -8.951 0.525 -5.867 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -10.085 1.557 -6.770 1.00 1.00 H new ATOM 417 N SER A 28 -12.723 1.954 -5.936 1.00 1.08 N ATOM 418 CA SER A 28 -13.823 2.962 -5.877 1.00 1.18 C ATOM 419 C SER A 28 -14.728 2.686 -4.672 1.00 1.06 C ATOM 420 O SER A 28 -15.254 3.598 -4.066 1.00 1.13 O ATOM 421 CB SER A 28 -14.646 2.880 -7.162 1.00 1.37 C ATOM 422 OG SER A 28 -14.403 1.569 -7.650 1.00 1.69 O ATOM 0 H SER A 28 -12.575 1.518 -6.846 1.00 1.08 H new ATOM 0 HA SER A 28 -13.393 3.958 -5.774 1.00 1.18 H new ATOM 0 HB2 SER A 28 -15.706 3.042 -6.967 1.00 1.37 H new ATOM 0 HB3 SER A 28 -14.336 3.637 -7.882 1.00 1.37 H new ATOM 0 HG SER A 28 -14.902 1.432 -8.482 1.00 1.69 H new ATOM 428 N ALA A 29 -14.888 1.431 -4.352 1.00 0.96 N ATOM 429 CA ALA A 29 -15.755 1.077 -3.189 1.00 0.92 C ATOM 430 C ALA A 29 -15.084 1.502 -1.878 1.00 0.72 C ATOM 431 O ALA A 29 -15.741 1.945 -0.957 1.00 0.78 O ATOM 432 CB ALA A 29 -15.984 -0.434 -3.178 1.00 1.01 C ATOM 0 H ALA A 29 -14.462 0.642 -4.838 1.00 0.96 H new ATOM 0 HA ALA A 29 -16.708 1.598 -3.281 1.00 0.92 H new ATOM 0 HB1 ALA A 29 -16.617 -0.700 -2.331 1.00 1.01 H new ATOM 0 HB2 ALA A 29 -16.473 -0.735 -4.105 1.00 1.01 H new ATOM 0 HB3 ALA A 29 -15.026 -0.947 -3.090 1.00 1.01 H new ATOM 438 N ILE A 30 -13.787 1.357 -1.823 1.00 0.58 N ATOM 439 CA ILE A 30 -13.058 1.750 -0.580 1.00 0.39 C ATOM 440 C ILE A 30 -13.121 3.273 -0.398 1.00 0.14 C ATOM 441 O ILE A 30 -12.816 4.023 -1.304 1.00 0.25 O ATOM 442 CB ILE A 30 -11.591 1.305 -0.699 1.00 0.43 C ATOM 443 CG1 ILE A 30 -11.475 -0.214 -0.412 1.00 0.70 C ATOM 444 CG2 ILE A 30 -10.719 2.106 0.284 1.00 0.88 C ATOM 445 CD1 ILE A 30 -11.455 -0.500 1.104 1.00 1.62 C ATOM 0 H ILE A 30 -13.205 0.988 -2.575 1.00 0.58 H new ATOM 0 HA ILE A 30 -13.521 1.271 0.282 1.00 0.39 H new ATOM 0 HB ILE A 30 -11.239 1.496 -1.713 1.00 0.43 H new ATOM 0 HG12 ILE A 30 -12.313 -0.738 -0.872 1.00 0.70 H new ATOM 0 HG13 ILE A 30 -10.566 -0.604 -0.870 1.00 0.70 H new ATOM 0 HG21 ILE A 30 -9.681 1.785 0.194 1.00 0.88 H new ATOM 0 HG22 ILE A 30 -10.792 3.169 0.052 1.00 0.88 H new ATOM 0 HG23 ILE A 30 -11.066 1.932 1.303 1.00 0.88 H new ATOM 0 HD11 ILE A 30 -11.373 -1.574 1.271 1.00 1.62 H new ATOM 0 HD12 ILE A 30 -10.602 0.004 1.558 1.00 1.62 H new ATOM 0 HD13 ILE A 30 -12.376 -0.132 1.556 1.00 1.62 H new ATOM 457 N LYS A 31 -13.517 3.695 0.773 1.00 0.41 N ATOM 458 CA LYS A 31 -13.606 5.162 1.032 1.00 0.62 C ATOM 459 C LYS A 31 -12.205 5.756 1.212 1.00 0.61 C ATOM 460 O LYS A 31 -11.715 5.873 2.317 1.00 1.06 O ATOM 461 CB LYS A 31 -14.424 5.397 2.301 1.00 0.84 C ATOM 462 CG LYS A 31 -15.753 4.644 2.188 1.00 1.64 C ATOM 463 CD LYS A 31 -15.797 3.543 3.251 1.00 2.74 C ATOM 464 CE LYS A 31 -17.149 2.829 3.177 1.00 3.63 C ATOM 465 NZ LYS A 31 -18.168 3.559 3.982 1.00 3.55 N ATOM 0 H LYS A 31 -13.780 3.095 1.554 1.00 0.41 H new ATOM 0 HA LYS A 31 -14.087 5.646 0.182 1.00 0.62 H new ATOM 0 HB2 LYS A 31 -13.870 5.053 3.174 1.00 0.84 H new ATOM 0 HB3 LYS A 31 -14.606 6.463 2.439 1.00 0.84 H new ATOM 0 HG2 LYS A 31 -16.588 5.332 2.324 1.00 1.64 H new ATOM 0 HG3 LYS A 31 -15.856 4.211 1.193 1.00 1.64 H new ATOM 0 HD2 LYS A 31 -14.987 2.832 3.090 1.00 2.74 H new ATOM 0 HD3 LYS A 31 -15.652 3.972 4.243 1.00 2.74 H new ATOM 0 HE2 LYS A 31 -17.476 2.763 2.139 1.00 3.63 H new ATOM 0 HE3 LYS A 31 -17.049 1.808 3.545 1.00 3.63 H new ATOM 0 HZ1 LYS A 31 -19.079 3.062 3.921 1.00 3.55 H new ATOM 0 HZ2 LYS A 31 -17.861 3.600 4.975 1.00 3.55 H new ATOM 0 HZ3 LYS A 31 -18.275 4.525 3.612 1.00 3.55 H new ATOM 479 N GLY A 32 -11.591 6.118 0.119 1.00 0.68 N ATOM 480 CA GLY A 32 -10.224 6.707 0.208 1.00 0.59 C ATOM 481 C GLY A 32 -10.308 8.194 0.560 1.00 0.87 C ATOM 482 O GLY A 32 -10.069 9.045 -0.272 1.00 1.11 O ATOM 0 H GLY A 32 -11.972 6.033 -0.823 1.00 0.68 H new ATOM 0 HA2 GLY A 32 -9.642 6.180 0.964 1.00 0.59 H new ATOM 0 HA3 GLY A 32 -9.703 6.580 -0.741 1.00 0.59 H new ATOM 486 N THR A 33 -10.648 8.473 1.789 1.00 1.50 N ATOM 487 CA THR A 33 -10.754 9.900 2.214 1.00 1.88 C ATOM 488 C THR A 33 -9.416 10.384 2.784 1.00 1.73 C ATOM 489 O THR A 33 -9.377 11.061 3.792 1.00 1.97 O ATOM 490 CB THR A 33 -11.840 10.025 3.285 1.00 2.75 C ATOM 491 OG1 THR A 33 -11.304 9.360 4.425 1.00 2.84 O ATOM 492 CG2 THR A 33 -13.093 9.235 2.911 1.00 2.79 C ATOM 0 H THR A 33 -10.855 7.783 2.511 1.00 1.50 H new ATOM 0 HA THR A 33 -11.011 10.513 1.350 1.00 1.88 H new ATOM 0 HB THR A 33 -12.101 11.074 3.427 1.00 2.75 H new ATOM 0 HG1 THR A 33 -10.646 9.940 4.863 1.00 2.84 H new ATOM 0 HG21 THR A 33 -13.842 9.348 3.695 1.00 2.79 H new ATOM 0 HG22 THR A 33 -13.493 9.612 1.970 1.00 2.79 H new ATOM 0 HG23 THR A 33 -12.839 8.181 2.801 1.00 2.79 H new ATOM 500 N GLY A 34 -8.348 10.027 2.124 1.00 1.53 N ATOM 501 CA GLY A 34 -7.008 10.459 2.613 1.00 1.50 C ATOM 502 C GLY A 34 -6.775 11.938 2.296 1.00 1.33 C ATOM 503 O GLY A 34 -7.452 12.511 1.466 1.00 1.56 O ATOM 0 H GLY A 34 -8.344 9.461 1.276 1.00 1.53 H new ATOM 0 HA2 GLY A 34 -6.936 10.295 3.688 1.00 1.50 H new ATOM 0 HA3 GLY A 34 -6.231 9.854 2.146 1.00 1.50 H new ATOM 507 N VAL A 35 -5.821 12.524 2.965 1.00 1.58 N ATOM 508 CA VAL A 35 -5.530 13.967 2.715 1.00 1.35 C ATOM 509 C VAL A 35 -5.461 14.239 1.209 1.00 0.52 C ATOM 510 O VAL A 35 -4.779 13.546 0.480 1.00 0.97 O ATOM 511 CB VAL A 35 -4.192 14.325 3.359 1.00 1.68 C ATOM 512 CG1 VAL A 35 -3.981 15.839 3.274 1.00 1.56 C ATOM 513 CG2 VAL A 35 -4.212 13.901 4.828 1.00 2.49 C ATOM 0 H VAL A 35 -5.235 12.073 3.667 1.00 1.58 H new ATOM 0 HA VAL A 35 -6.325 14.574 3.147 1.00 1.35 H new ATOM 0 HB VAL A 35 -3.384 13.811 2.839 1.00 1.68 H new ATOM 0 HG11 VAL A 35 -3.027 16.100 3.732 1.00 1.56 H new ATOM 0 HG12 VAL A 35 -3.978 16.148 2.229 1.00 1.56 H new ATOM 0 HG13 VAL A 35 -4.788 16.349 3.800 1.00 1.56 H new ATOM 0 HG21 VAL A 35 -3.259 14.154 5.293 1.00 2.49 H new ATOM 0 HG22 VAL A 35 -5.018 14.421 5.346 1.00 2.49 H new ATOM 0 HG23 VAL A 35 -4.373 12.825 4.894 1.00 2.49 H new ATOM 523 N GLY A 36 -6.171 15.243 0.773 1.00 1.05 N ATOM 524 CA GLY A 36 -6.159 15.573 -0.680 1.00 0.95 C ATOM 525 C GLY A 36 -7.164 14.698 -1.432 1.00 1.02 C ATOM 526 O GLY A 36 -7.216 14.712 -2.646 1.00 1.36 O ATOM 0 H GLY A 36 -6.754 15.845 1.354 1.00 1.05 H new ATOM 0 HA2 GLY A 36 -6.405 16.625 -0.823 1.00 0.95 H new ATOM 0 HA3 GLY A 36 -5.159 15.421 -1.086 1.00 0.95 H new ATOM 530 N GLY A 37 -7.942 13.956 -0.694 1.00 1.13 N ATOM 531 CA GLY A 37 -8.949 13.074 -1.350 1.00 1.24 C ATOM 532 C GLY A 37 -8.254 12.034 -2.230 1.00 1.26 C ATOM 533 O GLY A 37 -8.423 12.023 -3.434 1.00 1.79 O ATOM 0 H GLY A 37 -7.926 13.921 0.325 1.00 1.13 H new ATOM 0 HA2 GLY A 37 -9.552 12.574 -0.592 1.00 1.24 H new ATOM 0 HA3 GLY A 37 -9.629 13.674 -1.954 1.00 1.24 H new ATOM 537 N ARG A 38 -7.484 11.182 -1.610 1.00 0.97 N ATOM 538 CA ARG A 38 -6.768 10.135 -2.398 1.00 0.99 C ATOM 539 C ARG A 38 -6.684 8.831 -1.596 1.00 0.76 C ATOM 540 O ARG A 38 -6.730 8.843 -0.381 1.00 0.84 O ATOM 541 CB ARG A 38 -5.358 10.628 -2.717 1.00 1.16 C ATOM 542 CG ARG A 38 -5.345 11.236 -4.120 1.00 2.04 C ATOM 543 CD ARG A 38 -4.080 12.080 -4.290 1.00 1.99 C ATOM 544 NE ARG A 38 -4.087 12.694 -5.648 1.00 3.44 N ATOM 545 CZ ARG A 38 -2.957 13.046 -6.197 1.00 3.49 C ATOM 546 NH1 ARG A 38 -2.453 14.214 -5.908 1.00 3.76 N ATOM 547 NH2 ARG A 38 -2.369 12.219 -7.017 1.00 3.71 N ATOM 0 H ARG A 38 -7.320 11.163 -0.603 1.00 0.97 H new ATOM 0 HA ARG A 38 -7.315 9.945 -3.322 1.00 0.99 H new ATOM 0 HB2 ARG A 38 -5.044 11.370 -1.983 1.00 1.16 H new ATOM 0 HB3 ARG A 38 -4.649 9.802 -2.659 1.00 1.16 H new ATOM 0 HG2 ARG A 38 -5.374 10.447 -4.872 1.00 2.04 H new ATOM 0 HG3 ARG A 38 -6.231 11.853 -4.271 1.00 2.04 H new ATOM 0 HD2 ARG A 38 -4.039 12.856 -3.526 1.00 1.99 H new ATOM 0 HD3 ARG A 38 -3.193 11.460 -4.162 1.00 1.99 H new ATOM 0 HE ARG A 38 -4.967 12.838 -6.144 1.00 3.44 H new ATOM 0 HH11 ARG A 38 -2.941 14.835 -5.263 1.00 3.76 H new ATOM 0 HH12 ARG A 38 -1.570 14.507 -6.327 1.00 3.76 H new ATOM 0 HH21 ARG A 38 -2.793 11.314 -7.220 1.00 3.71 H new ATOM 0 HH22 ARG A 38 -1.485 12.478 -7.455 1.00 3.71 H new ATOM 561 N LEU A 39 -6.563 7.737 -2.294 1.00 0.51 N ATOM 562 CA LEU A 39 -6.473 6.423 -1.593 1.00 0.39 C ATOM 563 C LEU A 39 -5.097 6.276 -0.931 1.00 0.77 C ATOM 564 O LEU A 39 -4.125 6.841 -1.393 1.00 1.41 O ATOM 565 CB LEU A 39 -6.683 5.302 -2.619 1.00 0.28 C ATOM 566 CG LEU A 39 -6.665 3.934 -1.917 1.00 0.58 C ATOM 567 CD1 LEU A 39 -7.822 3.848 -0.915 1.00 0.55 C ATOM 568 CD2 LEU A 39 -6.836 2.835 -2.970 1.00 0.74 C ATOM 0 H LEU A 39 -6.523 7.694 -3.312 1.00 0.51 H new ATOM 0 HA LEU A 39 -7.239 6.364 -0.819 1.00 0.39 H new ATOM 0 HB2 LEU A 39 -7.633 5.443 -3.134 1.00 0.28 H new ATOM 0 HB3 LEU A 39 -5.901 5.341 -3.377 1.00 0.28 H new ATOM 0 HG LEU A 39 -5.720 3.809 -1.389 1.00 0.58 H new ATOM 0 HD11 LEU A 39 -7.804 2.877 -0.421 1.00 0.55 H new ATOM 0 HD12 LEU A 39 -7.717 4.636 -0.170 1.00 0.55 H new ATOM 0 HD13 LEU A 39 -8.769 3.970 -1.441 1.00 0.55 H new ATOM 0 HD21 LEU A 39 -6.825 1.860 -2.483 1.00 0.74 H new ATOM 0 HD22 LEU A 39 -7.786 2.971 -3.487 1.00 0.74 H new ATOM 0 HD23 LEU A 39 -6.019 2.891 -3.690 1.00 0.74 H new ATOM 580 N THR A 40 -5.050 5.520 0.138 1.00 0.42 N ATOM 581 CA THR A 40 -3.748 5.319 0.852 1.00 0.75 C ATOM 582 C THR A 40 -3.496 3.827 1.091 1.00 0.76 C ATOM 583 O THR A 40 -3.805 3.003 0.252 1.00 0.87 O ATOM 584 CB THR A 40 -3.801 6.050 2.197 1.00 0.94 C ATOM 585 OG1 THR A 40 -4.699 5.282 2.992 1.00 0.68 O ATOM 586 CG2 THR A 40 -4.453 7.423 2.063 1.00 1.18 C ATOM 0 H THR A 40 -5.850 5.036 0.546 1.00 0.42 H new ATOM 0 HA THR A 40 -2.938 5.717 0.241 1.00 0.75 H new ATOM 0 HB THR A 40 -2.794 6.165 2.598 1.00 0.94 H new ATOM 0 HG1 THR A 40 -4.784 5.692 3.878 1.00 0.68 H new ATOM 0 HG21 THR A 40 -4.473 7.913 3.037 1.00 1.18 H new ATOM 0 HG22 THR A 40 -3.880 8.031 1.363 1.00 1.18 H new ATOM 0 HG23 THR A 40 -5.472 7.307 1.694 1.00 1.18 H new ATOM 594 N ARG A 41 -2.935 3.515 2.236 1.00 1.21 N ATOM 595 CA ARG A 41 -2.644 2.082 2.560 1.00 1.25 C ATOM 596 C ARG A 41 -3.288 1.695 3.897 1.00 1.19 C ATOM 597 O ARG A 41 -3.128 0.586 4.367 1.00 1.58 O ATOM 598 CB ARG A 41 -1.130 1.894 2.656 1.00 1.52 C ATOM 599 CG ARG A 41 -0.786 0.427 2.386 1.00 1.48 C ATOM 600 CD ARG A 41 0.728 0.234 2.507 1.00 1.83 C ATOM 601 NE ARG A 41 1.011 -1.196 2.813 1.00 1.25 N ATOM 602 CZ ARG A 41 2.241 -1.629 2.770 1.00 1.63 C ATOM 603 NH1 ARG A 41 3.217 -0.769 2.875 1.00 2.64 N ATOM 604 NH2 ARG A 41 2.456 -2.908 2.622 1.00 1.61 N ATOM 0 H ARG A 41 -2.668 4.186 2.956 1.00 1.21 H new ATOM 0 HA ARG A 41 -3.055 1.447 1.775 1.00 1.25 H new ATOM 0 HB2 ARG A 41 -0.625 2.537 1.935 1.00 1.52 H new ATOM 0 HB3 ARG A 41 -0.777 2.186 3.645 1.00 1.52 H new ATOM 0 HG2 ARG A 41 -1.305 -0.217 3.096 1.00 1.48 H new ATOM 0 HG3 ARG A 41 -1.123 0.139 1.390 1.00 1.48 H new ATOM 0 HD2 ARG A 41 1.220 0.525 1.579 1.00 1.83 H new ATOM 0 HD3 ARG A 41 1.128 0.874 3.294 1.00 1.83 H new ATOM 0 HE ARG A 41 0.250 -1.831 3.054 1.00 1.25 H new ATOM 0 HH11 ARG A 41 3.012 0.224 2.989 1.00 2.64 H new ATOM 0 HH12 ARG A 41 4.185 -1.090 2.844 1.00 2.64 H new ATOM 0 HH21 ARG A 41 1.669 -3.552 2.542 1.00 1.61 H new ATOM 0 HH22 ARG A 41 3.411 -3.264 2.586 1.00 1.61 H new ATOM 618 N GLU A 42 -4.005 2.619 4.479 1.00 1.10 N ATOM 619 CA GLU A 42 -4.665 2.322 5.786 1.00 1.05 C ATOM 620 C GLU A 42 -6.129 1.923 5.566 1.00 0.78 C ATOM 621 O GLU A 42 -6.767 1.387 6.450 1.00 0.77 O ATOM 622 CB GLU A 42 -4.604 3.567 6.668 1.00 1.34 C ATOM 623 CG GLU A 42 -4.920 3.173 8.113 1.00 2.60 C ATOM 624 CD GLU A 42 -4.830 4.413 9.006 1.00 3.24 C ATOM 625 OE1 GLU A 42 -3.883 5.155 8.806 1.00 2.88 O ATOM 626 OE2 GLU A 42 -5.711 4.546 9.838 1.00 4.28 O ATOM 0 H GLU A 42 -4.162 3.558 4.112 1.00 1.10 H new ATOM 0 HA GLU A 42 -4.146 1.495 6.270 1.00 1.05 H new ATOM 0 HB2 GLU A 42 -3.615 4.021 6.610 1.00 1.34 H new ATOM 0 HB3 GLU A 42 -5.318 4.312 6.317 1.00 1.34 H new ATOM 0 HG2 GLU A 42 -5.918 2.738 8.174 1.00 2.60 H new ATOM 0 HG3 GLU A 42 -4.219 2.412 8.456 1.00 2.60 H new ATOM 633 N ASP A 43 -6.628 2.194 4.390 1.00 0.82 N ATOM 634 CA ASP A 43 -8.049 1.839 4.095 1.00 0.67 C ATOM 635 C ASP A 43 -8.119 0.507 3.339 1.00 0.30 C ATOM 636 O ASP A 43 -9.045 -0.260 3.511 1.00 0.36 O ATOM 637 CB ASP A 43 -8.672 2.942 3.243 1.00 0.96 C ATOM 638 CG ASP A 43 -9.246 4.027 4.157 1.00 1.73 C ATOM 639 OD1 ASP A 43 -8.450 4.841 4.597 1.00 1.07 O ATOM 640 OD2 ASP A 43 -10.447 3.981 4.363 1.00 3.20 O ATOM 0 H ASP A 43 -6.120 2.641 3.627 1.00 0.82 H new ATOM 0 HA ASP A 43 -8.595 1.739 5.033 1.00 0.67 H new ATOM 0 HB2 ASP A 43 -7.922 3.370 2.578 1.00 0.96 H new ATOM 0 HB3 ASP A 43 -9.459 2.529 2.612 1.00 0.96 H new ATOM 645 N VAL A 44 -7.136 0.261 2.515 1.00 0.45 N ATOM 646 CA VAL A 44 -7.129 -1.015 1.737 1.00 0.67 C ATOM 647 C VAL A 44 -6.789 -2.194 2.656 1.00 0.65 C ATOM 648 O VAL A 44 -7.197 -3.312 2.412 1.00 0.79 O ATOM 649 CB VAL A 44 -6.081 -0.919 0.630 1.00 1.12 C ATOM 650 CG1 VAL A 44 -5.814 -2.315 0.065 1.00 1.83 C ATOM 651 CG2 VAL A 44 -6.607 -0.015 -0.486 1.00 0.69 C ATOM 0 H VAL A 44 -6.344 0.881 2.347 1.00 0.45 H new ATOM 0 HA VAL A 44 -8.117 -1.176 1.305 1.00 0.67 H new ATOM 0 HB VAL A 44 -5.158 -0.504 1.034 1.00 1.12 H new ATOM 0 HG11 VAL A 44 -5.066 -2.251 -0.726 1.00 1.83 H new ATOM 0 HG12 VAL A 44 -5.447 -2.965 0.859 1.00 1.83 H new ATOM 0 HG13 VAL A 44 -6.738 -2.726 -0.342 1.00 1.83 H new ATOM 0 HG21 VAL A 44 -5.862 0.056 -1.278 1.00 0.69 H new ATOM 0 HG22 VAL A 44 -7.528 -0.435 -0.891 1.00 0.69 H new ATOM 0 HG23 VAL A 44 -6.807 0.979 -0.085 1.00 0.69 H new ATOM 661 N GLU A 45 -6.048 -1.917 3.693 1.00 0.62 N ATOM 662 CA GLU A 45 -5.666 -3.010 4.636 1.00 0.60 C ATOM 663 C GLU A 45 -6.916 -3.636 5.266 1.00 0.26 C ATOM 664 O GLU A 45 -7.061 -4.841 5.295 1.00 0.34 O ATOM 665 CB GLU A 45 -4.778 -2.430 5.737 1.00 0.81 C ATOM 666 CG GLU A 45 -3.321 -2.462 5.273 1.00 1.43 C ATOM 667 CD GLU A 45 -2.435 -1.820 6.343 1.00 2.08 C ATOM 668 OE1 GLU A 45 -2.619 -0.633 6.557 1.00 2.84 O ATOM 669 OE2 GLU A 45 -1.624 -2.552 6.886 1.00 2.18 O ATOM 0 H GLU A 45 -5.692 -0.991 3.929 1.00 0.62 H new ATOM 0 HA GLU A 45 -5.127 -3.783 4.087 1.00 0.60 H new ATOM 0 HB2 GLU A 45 -5.078 -1.407 5.963 1.00 0.81 H new ATOM 0 HB3 GLU A 45 -4.893 -3.006 6.655 1.00 0.81 H new ATOM 0 HG2 GLU A 45 -3.007 -3.490 5.094 1.00 1.43 H new ATOM 0 HG3 GLU A 45 -3.216 -1.927 4.329 1.00 1.43 H new ATOM 676 N LYS A 46 -7.790 -2.802 5.759 1.00 0.17 N ATOM 677 CA LYS A 46 -9.031 -3.333 6.394 1.00 0.42 C ATOM 678 C LYS A 46 -9.966 -3.923 5.332 1.00 0.59 C ATOM 679 O LYS A 46 -11.111 -4.221 5.610 1.00 0.81 O ATOM 680 CB LYS A 46 -9.742 -2.197 7.125 1.00 0.66 C ATOM 681 CG LYS A 46 -8.891 -1.764 8.321 1.00 0.42 C ATOM 682 CD LYS A 46 -9.148 -0.284 8.612 1.00 0.54 C ATOM 683 CE LYS A 46 -10.636 -0.080 8.906 1.00 1.31 C ATOM 684 NZ LYS A 46 -11.137 -1.143 9.821 1.00 1.76 N ATOM 0 H LYS A 46 -7.701 -1.786 5.751 1.00 0.17 H new ATOM 0 HA LYS A 46 -8.763 -4.121 7.098 1.00 0.42 H new ATOM 0 HB2 LYS A 46 -9.899 -1.355 6.450 1.00 0.66 H new ATOM 0 HB3 LYS A 46 -10.726 -2.524 7.462 1.00 0.66 H new ATOM 0 HG2 LYS A 46 -9.137 -2.367 9.195 1.00 0.42 H new ATOM 0 HG3 LYS A 46 -7.834 -1.927 8.109 1.00 0.42 H new ATOM 0 HD2 LYS A 46 -8.549 0.041 9.463 1.00 0.54 H new ATOM 0 HD3 LYS A 46 -8.847 0.324 7.759 1.00 0.54 H new ATOM 0 HE2 LYS A 46 -10.793 0.900 9.357 1.00 1.31 H new ATOM 0 HE3 LYS A 46 -11.202 -0.097 7.975 1.00 1.31 H new ATOM 0 HZ1 LYS A 46 -11.936 -0.775 10.376 1.00 1.76 H new ATOM 0 HZ2 LYS A 46 -11.452 -1.962 9.262 1.00 1.76 H new ATOM 0 HZ3 LYS A 46 -10.374 -1.435 10.464 1.00 1.76 H new ATOM 698 N HIS A 47 -9.453 -4.080 4.136 1.00 0.72 N ATOM 699 CA HIS A 47 -10.294 -4.650 3.036 1.00 1.08 C ATOM 700 C HIS A 47 -9.849 -6.082 2.718 1.00 1.18 C ATOM 701 O HIS A 47 -10.665 -6.970 2.574 1.00 1.24 O ATOM 702 CB HIS A 47 -10.141 -3.780 1.790 1.00 1.26 C ATOM 703 CG HIS A 47 -11.359 -3.977 0.885 1.00 1.52 C ATOM 704 ND1 HIS A 47 -12.550 -3.821 1.241 1.00 1.48 N ATOM 705 CD2 HIS A 47 -11.421 -4.340 -0.447 1.00 1.95 C ATOM 706 CE1 HIS A 47 -13.353 -4.046 0.282 1.00 1.74 C ATOM 707 NE2 HIS A 47 -12.719 -4.385 -0.838 1.00 2.06 N ATOM 0 H HIS A 47 -8.497 -3.841 3.875 1.00 0.72 H new ATOM 0 HA HIS A 47 -11.337 -4.668 3.352 1.00 1.08 H new ATOM 0 HB2 HIS A 47 -10.049 -2.731 2.073 1.00 1.26 H new ATOM 0 HB3 HIS A 47 -9.229 -4.047 1.256 1.00 1.26 H new ATOM 0 HD2 HIS A 47 -10.570 -4.554 -1.077 1.00 1.95 H new ATOM 0 HE1 HIS A 47 -14.427 -3.971 0.366 1.00 1.74 H new ATOM 0 HE2 HIS A 47 -13.108 -4.618 -1.752 1.00 2.06 H new ATOM 715 N LEU A 48 -8.562 -6.273 2.614 1.00 1.21 N ATOM 716 CA LEU A 48 -8.048 -7.640 2.306 1.00 1.31 C ATOM 717 C LEU A 48 -8.725 -8.675 3.213 1.00 1.25 C ATOM 718 O LEU A 48 -8.341 -8.851 4.352 1.00 1.13 O ATOM 719 CB LEU A 48 -6.538 -7.671 2.537 1.00 1.14 C ATOM 720 CG LEU A 48 -5.826 -7.222 1.258 1.00 1.60 C ATOM 721 CD1 LEU A 48 -4.470 -6.613 1.621 1.00 1.65 C ATOM 722 CD2 LEU A 48 -5.606 -8.436 0.353 1.00 2.01 C ATOM 0 H LEU A 48 -7.850 -5.551 2.727 1.00 1.21 H new ATOM 0 HA LEU A 48 -8.270 -7.882 1.267 1.00 1.31 H new ATOM 0 HB2 LEU A 48 -6.271 -7.015 3.366 1.00 1.14 H new ATOM 0 HB3 LEU A 48 -6.220 -8.677 2.811 1.00 1.14 H new ATOM 0 HG LEU A 48 -6.434 -6.481 0.740 1.00 1.60 H new ATOM 0 HD11 LEU A 48 -3.960 -6.292 0.712 1.00 1.65 H new ATOM 0 HD12 LEU A 48 -4.620 -5.754 2.275 1.00 1.65 H new ATOM 0 HD13 LEU A 48 -3.862 -7.358 2.134 1.00 1.65 H new ATOM 0 HD21 LEU A 48 -5.099 -8.122 -0.560 1.00 2.01 H new ATOM 0 HD22 LEU A 48 -4.993 -9.172 0.874 1.00 2.01 H new ATOM 0 HD23 LEU A 48 -6.569 -8.880 0.099 1.00 2.01 H new