USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 511 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 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.21 K(o=-0.21,f=-1.9!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-2) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot -156:sc= -2.81 USER MOD Single : A 51 HIS : no HD1:sc= -3.52! C(o=-3.5!,f=-4.8!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 153:sc= -1.25 (180deg=-2.26!) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.0848 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ -176:sc= -0.896 (180deg=-0.9) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.754 -0.206 8.703 1.00 1.74 N ATOM 203 CA GLY A 13 7.847 0.255 7.613 1.00 1.77 C ATOM 204 C GLY A 13 7.640 -0.870 6.603 1.00 1.63 C ATOM 205 O GLY A 13 7.266 -1.974 6.955 1.00 2.46 O ATOM 0 HA2 GLY A 13 6.888 0.562 8.031 1.00 1.77 H new ATOM 0 HA3 GLY A 13 8.273 1.127 7.117 1.00 1.77 H new ATOM 209 N GLY A 14 7.874 -0.592 5.347 1.00 1.25 N ATOM 210 CA GLY A 14 7.687 -1.632 4.297 1.00 1.16 C ATOM 211 C GLY A 14 6.390 -1.357 3.531 1.00 1.00 C ATOM 212 O GLY A 14 5.802 -2.254 2.956 1.00 1.12 O ATOM 0 H GLY A 14 8.188 0.316 5.004 1.00 1.25 H new ATOM 0 HA2 GLY A 14 8.534 -1.628 3.611 1.00 1.16 H new ATOM 0 HA3 GLY A 14 7.650 -2.621 4.753 1.00 1.16 H new ATOM 216 N ILE A 15 5.940 -0.124 3.515 1.00 0.85 N ATOM 217 CA ILE A 15 4.684 0.208 2.783 1.00 0.77 C ATOM 218 C ILE A 15 4.941 0.193 1.287 1.00 0.64 C ATOM 219 O ILE A 15 4.406 -0.620 0.568 1.00 0.71 O ATOM 220 CB ILE A 15 4.198 1.604 3.153 1.00 0.73 C ATOM 221 CG1 ILE A 15 4.146 1.769 4.672 1.00 0.89 C ATOM 222 CG2 ILE A 15 2.801 1.799 2.572 1.00 0.81 C ATOM 223 CD1 ILE A 15 3.611 3.164 4.994 1.00 1.21 C ATOM 0 H ILE A 15 6.391 0.664 3.979 1.00 0.85 H new ATOM 0 HA ILE A 15 3.933 -0.533 3.056 1.00 0.77 H new ATOM 0 HB ILE A 15 4.886 2.346 2.749 1.00 0.73 H new ATOM 0 HG12 ILE A 15 3.504 1.007 5.113 1.00 0.89 H new ATOM 0 HG13 ILE A 15 5.139 1.637 5.101 1.00 0.89 H new ATOM 0 HG21 ILE A 15 2.436 2.794 2.827 1.00 0.81 H new ATOM 0 HG22 ILE A 15 2.840 1.694 1.488 1.00 0.81 H new ATOM 0 HG23 ILE A 15 2.127 1.049 2.985 1.00 0.81 H new ATOM 0 HD11 ILE A 15 3.568 3.297 6.075 1.00 1.21 H new ATOM 0 HD12 ILE A 15 4.272 3.916 4.562 1.00 1.21 H new ATOM 0 HD13 ILE A 15 2.611 3.276 4.575 1.00 1.21 H new ATOM 235 N THR A 16 5.729 1.114 0.813 1.00 0.56 N ATOM 236 CA THR A 16 5.994 1.191 -0.642 1.00 0.54 C ATOM 237 C THR A 16 6.690 -0.088 -1.133 1.00 0.53 C ATOM 238 O THR A 16 6.692 -0.382 -2.313 1.00 0.59 O ATOM 239 CB THR A 16 6.878 2.405 -0.942 1.00 0.60 C ATOM 240 OG1 THR A 16 7.342 2.332 -2.283 1.00 0.70 O ATOM 241 CG2 THR A 16 8.074 2.431 0.011 1.00 0.66 C ATOM 0 H THR A 16 6.202 1.820 1.377 1.00 0.56 H new ATOM 0 HA THR A 16 5.043 1.293 -1.164 1.00 0.54 H new ATOM 0 HB THR A 16 6.294 3.315 -0.805 1.00 0.60 H new ATOM 0 HG1 THR A 16 7.907 3.109 -2.477 1.00 0.70 H new ATOM 0 HG21 THR A 16 8.697 3.298 -0.210 1.00 0.66 H new ATOM 0 HG22 THR A 16 7.718 2.493 1.040 1.00 0.66 H new ATOM 0 HG23 THR A 16 8.660 1.521 -0.116 1.00 0.66 H new ATOM 249 N ASP A 17 7.293 -0.842 -0.242 1.00 0.54 N ATOM 250 CA ASP A 17 8.003 -2.087 -0.665 1.00 0.59 C ATOM 251 C ASP A 17 7.022 -3.262 -0.771 1.00 0.55 C ATOM 252 O ASP A 17 6.767 -3.767 -1.847 1.00 0.66 O ATOM 253 CB ASP A 17 9.088 -2.423 0.360 1.00 0.73 C ATOM 254 CG ASP A 17 9.938 -3.585 -0.158 1.00 1.69 C ATOM 255 OD1 ASP A 17 9.515 -4.718 -0.004 1.00 3.10 O ATOM 256 OD2 ASP A 17 10.999 -3.321 -0.701 1.00 2.29 O ATOM 0 H ASP A 17 7.322 -0.647 0.759 1.00 0.54 H new ATOM 0 HA ASP A 17 8.452 -1.918 -1.644 1.00 0.59 H new ATOM 0 HB2 ASP A 17 9.716 -1.551 0.539 1.00 0.73 H new ATOM 0 HB3 ASP A 17 8.632 -2.689 1.314 1.00 0.73 H new ATOM 261 N MET A 18 6.489 -3.711 0.338 1.00 0.61 N ATOM 262 CA MET A 18 5.542 -4.870 0.313 1.00 0.67 C ATOM 263 C MET A 18 4.333 -4.563 -0.580 1.00 0.62 C ATOM 264 O MET A 18 3.704 -5.465 -1.114 1.00 0.67 O ATOM 265 CB MET A 18 5.060 -5.161 1.735 1.00 0.77 C ATOM 266 CG MET A 18 6.050 -6.101 2.427 1.00 1.44 C ATOM 267 SD MET A 18 5.496 -6.420 4.121 1.00 2.26 S ATOM 268 CE MET A 18 4.836 -8.081 3.837 1.00 2.35 C ATOM 0 H MET A 18 6.669 -3.323 1.264 1.00 0.61 H new ATOM 0 HA MET A 18 6.063 -5.738 -0.090 1.00 0.67 H new ATOM 0 HB2 MET A 18 4.971 -4.232 2.297 1.00 0.77 H new ATOM 0 HB3 MET A 18 4.069 -5.614 1.709 1.00 0.77 H new ATOM 0 HG2 MET A 18 6.125 -7.038 1.875 1.00 1.44 H new ATOM 0 HG3 MET A 18 7.045 -5.656 2.436 1.00 1.44 H new ATOM 0 HE1 MET A 18 4.434 -8.477 4.770 1.00 2.35 H new ATOM 0 HE2 MET A 18 4.043 -8.035 3.091 1.00 2.35 H new ATOM 0 HE3 MET A 18 5.633 -8.733 3.479 1.00 2.35 H new ATOM 278 N LEU A 19 4.014 -3.306 -0.766 1.00 0.58 N ATOM 279 CA LEU A 19 2.858 -2.955 -1.637 1.00 0.59 C ATOM 280 C LEU A 19 3.301 -3.153 -3.076 1.00 0.58 C ATOM 281 O LEU A 19 2.614 -3.747 -3.888 1.00 0.68 O ATOM 282 CB LEU A 19 2.442 -1.503 -1.413 1.00 0.58 C ATOM 283 CG LEU A 19 0.984 -1.332 -1.834 1.00 0.79 C ATOM 284 CD1 LEU A 19 0.402 -0.094 -1.156 1.00 1.64 C ATOM 285 CD2 LEU A 19 0.907 -1.170 -3.353 1.00 2.14 C ATOM 0 H LEU A 19 4.504 -2.513 -0.353 1.00 0.58 H new ATOM 0 HA LEU A 19 2.000 -3.586 -1.404 1.00 0.59 H new ATOM 0 HB2 LEU A 19 2.565 -1.234 -0.364 1.00 0.58 H new ATOM 0 HB3 LEU A 19 3.081 -0.835 -1.990 1.00 0.58 H new ATOM 0 HG LEU A 19 0.413 -2.211 -1.535 1.00 0.79 H new ATOM 0 HD11 LEU A 19 -0.639 0.029 -1.456 1.00 1.64 H new ATOM 0 HD12 LEU A 19 0.457 -0.212 -0.074 1.00 1.64 H new ATOM 0 HD13 LEU A 19 0.972 0.786 -1.454 1.00 1.64 H new ATOM 0 HD21 LEU A 19 -0.134 -1.048 -3.654 1.00 2.14 H new ATOM 0 HD22 LEU A 19 1.477 -0.291 -3.655 1.00 2.14 H new ATOM 0 HD23 LEU A 19 1.322 -2.055 -3.835 1.00 2.14 H new ATOM 297 N VAL A 20 4.478 -2.679 -3.379 1.00 0.52 N ATOM 298 CA VAL A 20 5.033 -2.846 -4.743 1.00 0.55 C ATOM 299 C VAL A 20 5.403 -4.330 -4.960 1.00 0.62 C ATOM 300 O VAL A 20 5.671 -4.742 -6.072 1.00 0.74 O ATOM 301 CB VAL A 20 6.269 -1.940 -4.874 1.00 0.54 C ATOM 302 CG1 VAL A 20 7.033 -2.248 -6.162 1.00 0.67 C ATOM 303 CG2 VAL A 20 5.816 -0.479 -4.903 1.00 0.57 C ATOM 0 H VAL A 20 5.083 -2.178 -2.728 1.00 0.52 H new ATOM 0 HA VAL A 20 4.303 -2.563 -5.501 1.00 0.55 H new ATOM 0 HB VAL A 20 6.926 -2.120 -4.023 1.00 0.54 H new ATOM 0 HG11 VAL A 20 7.903 -1.595 -6.234 1.00 0.67 H new ATOM 0 HG12 VAL A 20 7.359 -3.288 -6.152 1.00 0.67 H new ATOM 0 HG13 VAL A 20 6.382 -2.080 -7.020 1.00 0.67 H new ATOM 0 HG21 VAL A 20 6.687 0.170 -4.996 1.00 0.57 H new ATOM 0 HG22 VAL A 20 5.153 -0.320 -5.753 1.00 0.57 H new ATOM 0 HG23 VAL A 20 5.285 -0.244 -3.980 1.00 0.57 H new ATOM 313 N GLU A 21 5.407 -5.134 -3.916 1.00 0.64 N ATOM 314 CA GLU A 21 5.740 -6.579 -4.079 1.00 0.74 C ATOM 315 C GLU A 21 4.558 -7.272 -4.754 1.00 0.71 C ATOM 316 O GLU A 21 4.710 -7.963 -5.751 1.00 0.78 O ATOM 317 CB GLU A 21 5.992 -7.208 -2.707 1.00 0.81 C ATOM 318 CG GLU A 21 6.963 -8.381 -2.852 1.00 1.21 C ATOM 319 CD GLU A 21 8.401 -7.872 -2.727 1.00 2.22 C ATOM 320 OE1 GLU A 21 8.898 -7.316 -3.693 1.00 3.40 O ATOM 321 OE2 GLU A 21 8.980 -8.046 -1.667 1.00 3.20 O ATOM 0 H GLU A 21 5.193 -4.845 -2.961 1.00 0.64 H new ATOM 0 HA GLU A 21 6.638 -6.691 -4.687 1.00 0.74 H new ATOM 0 HB2 GLU A 21 6.403 -6.464 -2.025 1.00 0.81 H new ATOM 0 HB3 GLU A 21 5.052 -7.552 -2.275 1.00 0.81 H new ATOM 0 HG2 GLU A 21 6.763 -9.129 -2.085 1.00 1.21 H new ATOM 0 HG3 GLU A 21 6.821 -8.867 -3.817 1.00 1.21 H new ATOM 328 N LEU A 22 3.367 -7.072 -4.235 1.00 0.75 N ATOM 329 CA LEU A 22 2.167 -7.700 -4.866 1.00 0.85 C ATOM 330 C LEU A 22 2.052 -7.157 -6.305 1.00 0.78 C ATOM 331 O LEU A 22 1.585 -7.836 -7.192 1.00 0.80 O ATOM 332 CB LEU A 22 0.907 -7.403 -3.994 1.00 1.13 C ATOM 333 CG LEU A 22 -0.243 -6.769 -4.804 1.00 1.18 C ATOM 334 CD1 LEU A 22 -1.563 -6.892 -4.038 1.00 1.38 C ATOM 335 CD2 LEU A 22 0.075 -5.290 -5.047 1.00 3.01 C ATOM 0 H LEU A 22 3.178 -6.505 -3.408 1.00 0.75 H new ATOM 0 HA LEU A 22 2.256 -8.785 -4.920 1.00 0.85 H new ATOM 0 HB2 LEU A 22 0.558 -8.330 -3.540 1.00 1.13 H new ATOM 0 HB3 LEU A 22 1.184 -6.734 -3.179 1.00 1.13 H new ATOM 0 HG LEU A 22 -0.343 -7.290 -5.756 1.00 1.18 H new ATOM 0 HD11 LEU A 22 -2.366 -6.441 -4.621 1.00 1.38 H new ATOM 0 HD12 LEU A 22 -1.787 -7.945 -3.866 1.00 1.38 H new ATOM 0 HD13 LEU A 22 -1.477 -6.378 -3.080 1.00 1.38 H new ATOM 0 HD21 LEU A 22 -0.733 -4.833 -5.619 1.00 3.01 H new ATOM 0 HD22 LEU A 22 0.177 -4.778 -4.090 1.00 3.01 H new ATOM 0 HD23 LEU A 22 1.008 -5.205 -5.605 1.00 3.01 H new ATOM 347 N ALA A 23 2.484 -5.941 -6.533 1.00 0.77 N ATOM 348 CA ALA A 23 2.411 -5.371 -7.910 1.00 0.82 C ATOM 349 C ALA A 23 3.432 -6.099 -8.786 1.00 0.80 C ATOM 350 O ALA A 23 3.218 -6.308 -9.966 1.00 0.85 O ATOM 351 CB ALA A 23 2.731 -3.875 -7.868 1.00 0.99 C ATOM 0 H ALA A 23 2.882 -5.322 -5.827 1.00 0.77 H new ATOM 0 HA ALA A 23 1.409 -5.500 -8.319 1.00 0.82 H new ATOM 0 HB1 ALA A 23 2.677 -3.463 -8.876 1.00 0.99 H new ATOM 0 HB2 ALA A 23 2.010 -3.366 -7.228 1.00 0.99 H new ATOM 0 HB3 ALA A 23 3.735 -3.729 -7.470 1.00 0.99 H new ATOM 357 N ASN A 24 4.533 -6.504 -8.202 1.00 0.79 N ATOM 358 CA ASN A 24 5.575 -7.241 -8.973 1.00 0.86 C ATOM 359 C ASN A 24 5.154 -8.710 -9.163 1.00 0.91 C ATOM 360 O ASN A 24 5.840 -9.463 -9.825 1.00 1.05 O ATOM 361 CB ASN A 24 6.901 -7.190 -8.210 1.00 0.94 C ATOM 362 CG ASN A 24 8.034 -7.661 -9.124 1.00 1.58 C ATOM 363 OD1 ASN A 24 7.956 -7.524 -10.328 1.00 2.21 O ATOM 364 ND2 ASN A 24 9.092 -8.217 -8.597 1.00 2.37 N ATOM 0 H ASN A 24 4.753 -6.353 -7.218 1.00 0.79 H new ATOM 0 HA ASN A 24 5.691 -6.774 -9.951 1.00 0.86 H new ATOM 0 HB2 ASN A 24 7.096 -6.174 -7.865 1.00 0.94 H new ATOM 0 HB3 ASN A 24 6.847 -7.822 -7.324 1.00 0.94 H new ATOM 0 HD21 ASN A 24 9.853 -8.536 -9.197 1.00 2.37 H new ATOM 0 HD22 ASN A 24 9.157 -8.332 -7.586 1.00 2.37 H new ATOM 371 N PHE A 25 4.035 -9.120 -8.581 1.00 0.87 N ATOM 372 CA PHE A 25 3.539 -10.542 -8.709 1.00 0.99 C ATOM 373 C PHE A 25 3.749 -11.076 -10.141 1.00 1.13 C ATOM 374 O PHE A 25 4.015 -12.246 -10.344 1.00 1.35 O ATOM 375 CB PHE A 25 2.032 -10.576 -8.381 1.00 0.94 C ATOM 376 CG PHE A 25 1.783 -10.999 -6.943 1.00 1.05 C ATOM 377 CD1 PHE A 25 2.493 -12.067 -6.373 1.00 2.19 C ATOM 378 CD2 PHE A 25 0.822 -10.320 -6.182 1.00 1.73 C ATOM 379 CE1 PHE A 25 2.244 -12.447 -5.050 1.00 2.28 C ATOM 380 CE2 PHE A 25 0.573 -10.702 -4.860 1.00 1.96 C ATOM 381 CZ PHE A 25 1.284 -11.764 -4.293 1.00 1.53 C ATOM 0 H PHE A 25 3.437 -8.518 -8.015 1.00 0.87 H new ATOM 0 HA PHE A 25 4.101 -11.170 -8.017 1.00 0.99 H new ATOM 0 HB2 PHE A 25 1.600 -9.590 -8.551 1.00 0.94 H new ATOM 0 HB3 PHE A 25 1.527 -11.266 -9.057 1.00 0.94 H new ATOM 0 HD1 PHE A 25 3.232 -12.596 -6.956 1.00 2.19 H new ATOM 0 HD2 PHE A 25 0.272 -9.499 -6.618 1.00 1.73 H new ATOM 0 HE1 PHE A 25 2.793 -13.268 -4.612 1.00 2.28 H new ATOM 0 HE2 PHE A 25 -0.169 -10.177 -4.277 1.00 1.96 H new ATOM 0 HZ PHE A 25 1.093 -12.058 -3.271 1.00 1.53 H new ATOM 391 N GLU A 26 3.642 -10.218 -11.125 1.00 1.15 N ATOM 392 CA GLU A 26 3.847 -10.652 -12.542 1.00 1.35 C ATOM 393 C GLU A 26 2.873 -11.779 -12.913 1.00 1.24 C ATOM 394 O GLU A 26 3.095 -12.502 -13.866 1.00 1.56 O ATOM 395 CB GLU A 26 5.284 -11.152 -12.714 1.00 1.73 C ATOM 396 CG GLU A 26 5.701 -11.024 -14.180 1.00 2.40 C ATOM 397 CD GLU A 26 7.177 -11.398 -14.325 1.00 3.09 C ATOM 398 OE1 GLU A 26 8.012 -10.575 -13.989 1.00 3.35 O ATOM 399 OE2 GLU A 26 7.448 -12.501 -14.769 1.00 4.24 O ATOM 0 H GLU A 26 3.420 -9.229 -11.007 1.00 1.15 H new ATOM 0 HA GLU A 26 3.663 -9.801 -13.197 1.00 1.35 H new ATOM 0 HB2 GLU A 26 5.959 -10.574 -12.082 1.00 1.73 H new ATOM 0 HB3 GLU A 26 5.359 -12.191 -12.394 1.00 1.73 H new ATOM 0 HG2 GLU A 26 5.087 -11.675 -14.802 1.00 2.40 H new ATOM 0 HG3 GLU A 26 5.537 -10.004 -14.528 1.00 2.40 H new ATOM 406 N LYS A 27 1.797 -11.927 -12.182 1.00 1.11 N ATOM 407 CA LYS A 27 0.808 -13.001 -12.500 1.00 1.27 C ATOM 408 C LYS A 27 -0.557 -12.593 -11.939 1.00 1.39 C ATOM 409 O LYS A 27 -1.411 -12.107 -12.656 1.00 1.74 O ATOM 410 CB LYS A 27 1.261 -14.325 -11.869 1.00 1.59 C ATOM 411 CG LYS A 27 1.930 -15.204 -12.931 1.00 1.87 C ATOM 412 CD LYS A 27 0.912 -16.202 -13.488 1.00 2.89 C ATOM 413 CE LYS A 27 0.802 -17.400 -12.543 1.00 3.38 C ATOM 414 NZ LYS A 27 0.132 -18.529 -13.248 1.00 4.38 N ATOM 0 H LYS A 27 1.560 -11.348 -11.376 1.00 1.11 H new ATOM 0 HA LYS A 27 0.737 -13.135 -13.579 1.00 1.27 H new ATOM 0 HB2 LYS A 27 1.958 -14.130 -11.054 1.00 1.59 H new ATOM 0 HB3 LYS A 27 0.405 -14.845 -11.440 1.00 1.59 H new ATOM 0 HG2 LYS A 27 2.324 -14.583 -13.736 1.00 1.87 H new ATOM 0 HG3 LYS A 27 2.776 -15.737 -12.496 1.00 1.87 H new ATOM 0 HD2 LYS A 27 -0.060 -15.722 -13.599 1.00 2.89 H new ATOM 0 HD3 LYS A 27 1.218 -16.535 -14.480 1.00 2.89 H new ATOM 0 HE2 LYS A 27 1.793 -17.704 -12.207 1.00 3.38 H new ATOM 0 HE3 LYS A 27 0.235 -17.125 -11.654 1.00 3.38 H new ATOM 0 HZ1 LYS A 27 0.057 -19.344 -12.606 1.00 4.38 H new ATOM 0 HZ2 LYS A 27 -0.820 -18.235 -13.547 1.00 4.38 H new ATOM 0 HZ3 LYS A 27 0.690 -18.797 -14.083 1.00 4.38 H new ATOM 428 N ASN A 28 -0.759 -12.769 -10.657 1.00 1.37 N ATOM 429 CA ASN A 28 -2.057 -12.374 -10.036 1.00 1.71 C ATOM 430 C ASN A 28 -2.210 -10.844 -10.082 1.00 1.71 C ATOM 431 O ASN A 28 -3.285 -10.316 -9.869 1.00 2.21 O ATOM 432 CB ASN A 28 -2.078 -12.846 -8.576 1.00 1.90 C ATOM 433 CG ASN A 28 -2.911 -14.126 -8.460 1.00 2.30 C ATOM 434 OD1 ASN A 28 -4.033 -14.093 -7.997 1.00 3.01 O ATOM 435 ND2 ASN A 28 -2.403 -15.258 -8.863 1.00 2.83 N ATOM 0 H ASN A 28 -0.077 -13.171 -10.013 1.00 1.37 H new ATOM 0 HA ASN A 28 -2.879 -12.833 -10.585 1.00 1.71 H new ATOM 0 HB2 ASN A 28 -1.061 -13.029 -8.228 1.00 1.90 H new ATOM 0 HB3 ASN A 28 -2.498 -12.068 -7.938 1.00 1.90 H new ATOM 0 HD21 ASN A 28 -2.948 -16.117 -8.789 1.00 2.83 H new ATOM 0 HD22 ASN A 28 -1.460 -15.284 -9.252 1.00 2.83 H new ATOM 442 N VAL A 29 -1.140 -10.128 -10.348 1.00 1.45 N ATOM 443 CA VAL A 29 -1.212 -8.640 -10.397 1.00 1.75 C ATOM 444 C VAL A 29 -0.180 -8.132 -11.402 1.00 2.42 C ATOM 445 O VAL A 29 0.536 -7.178 -11.153 1.00 3.51 O ATOM 446 CB VAL A 29 -0.871 -8.087 -9.021 1.00 1.42 C ATOM 447 CG1 VAL A 29 -1.095 -6.576 -8.996 1.00 1.82 C ATOM 448 CG2 VAL A 29 -1.753 -8.748 -7.958 1.00 1.13 C ATOM 0 H VAL A 29 -0.216 -10.519 -10.534 1.00 1.45 H new ATOM 0 HA VAL A 29 -2.212 -8.321 -10.691 1.00 1.75 H new ATOM 0 HB VAL A 29 0.176 -8.302 -8.807 1.00 1.42 H new ATOM 0 HG11 VAL A 29 -0.849 -6.188 -8.008 1.00 1.82 H new ATOM 0 HG12 VAL A 29 -0.457 -6.101 -9.742 1.00 1.82 H new ATOM 0 HG13 VAL A 29 -2.139 -6.359 -9.221 1.00 1.82 H new ATOM 0 HG21 VAL A 29 -1.502 -8.346 -6.976 1.00 1.13 H new ATOM 0 HG22 VAL A 29 -2.801 -8.544 -8.177 1.00 1.13 H new ATOM 0 HG23 VAL A 29 -1.584 -9.825 -7.963 1.00 1.13 H new ATOM 496 N ILE A 33 -3.907 -5.338 -15.202 1.00 2.91 N ATOM 497 CA ILE A 33 -4.829 -6.301 -14.534 1.00 2.11 C ATOM 498 C ILE A 33 -6.138 -5.588 -14.183 1.00 2.18 C ATOM 499 O ILE A 33 -6.248 -4.382 -14.305 1.00 2.69 O ATOM 500 CB ILE A 33 -4.189 -6.865 -13.257 1.00 2.29 C ATOM 501 CG1 ILE A 33 -2.674 -7.059 -13.441 1.00 2.72 C ATOM 502 CG2 ILE A 33 -4.825 -8.211 -12.934 1.00 3.29 C ATOM 503 CD1 ILE A 33 -2.387 -8.019 -14.603 1.00 2.70 C ATOM 0 HA ILE A 33 -5.029 -7.128 -15.215 1.00 2.11 H new ATOM 0 HB ILE A 33 -4.355 -6.158 -12.444 1.00 2.29 H new ATOM 0 HG12 ILE A 33 -2.200 -6.096 -13.632 1.00 2.72 H new ATOM 0 HG13 ILE A 33 -2.238 -7.452 -12.522 1.00 2.72 H new ATOM 0 HG21 ILE A 33 -4.375 -8.618 -12.028 1.00 3.29 H new ATOM 0 HG22 ILE A 33 -5.896 -8.080 -12.780 1.00 3.29 H new ATOM 0 HG23 ILE A 33 -4.659 -8.900 -13.762 1.00 3.29 H new ATOM 0 HD11 ILE A 33 -1.310 -8.142 -14.716 1.00 2.70 H new ATOM 0 HD12 ILE A 33 -2.843 -8.987 -14.396 1.00 2.70 H new ATOM 0 HD13 ILE A 33 -2.804 -7.611 -15.524 1.00 2.70 H new ATOM 515 N HIS A 34 -7.129 -6.327 -13.754 1.00 2.32 N ATOM 516 CA HIS A 34 -8.437 -5.702 -13.398 1.00 2.64 C ATOM 517 C HIS A 34 -8.334 -5.004 -12.036 1.00 2.31 C ATOM 518 O HIS A 34 -9.057 -4.065 -11.761 1.00 2.64 O ATOM 519 CB HIS A 34 -9.521 -6.784 -13.334 1.00 3.22 C ATOM 520 CG HIS A 34 -9.086 -7.884 -12.404 1.00 2.99 C ATOM 521 ND1 HIS A 34 -9.321 -7.833 -11.040 1.00 2.63 N ATOM 522 CD2 HIS A 34 -8.428 -9.068 -12.627 1.00 4.04 C ATOM 523 CE1 HIS A 34 -8.814 -8.955 -10.498 1.00 3.11 C ATOM 524 NE2 HIS A 34 -8.257 -9.743 -11.422 1.00 3.86 N ATOM 0 H HIS A 34 -7.088 -7.339 -13.635 1.00 2.32 H new ATOM 0 HA HIS A 34 -8.697 -4.966 -14.158 1.00 2.64 H new ATOM 0 HB2 HIS A 34 -10.460 -6.352 -12.987 1.00 3.22 H new ATOM 0 HB3 HIS A 34 -9.704 -7.188 -14.330 1.00 3.22 H new ATOM 0 HD2 HIS A 34 -8.094 -9.422 -13.591 1.00 4.04 H new ATOM 0 HE1 HIS A 34 -8.853 -9.190 -9.445 1.00 3.11 H new ATOM 0 HE2 HIS A 34 -7.804 -10.645 -11.276 1.00 3.86 H new ATOM 532 N LYS A 35 -7.444 -5.455 -11.184 1.00 2.02 N ATOM 533 CA LYS A 35 -7.303 -4.814 -9.839 1.00 1.79 C ATOM 534 C LYS A 35 -5.836 -4.430 -9.573 1.00 1.36 C ATOM 535 O LYS A 35 -5.478 -4.095 -8.460 1.00 1.23 O ATOM 536 CB LYS A 35 -7.779 -5.793 -8.759 1.00 1.73 C ATOM 537 CG LYS A 35 -9.205 -5.434 -8.331 1.00 2.46 C ATOM 538 CD LYS A 35 -9.377 -5.713 -6.837 1.00 2.51 C ATOM 539 CE LYS A 35 -9.801 -7.169 -6.634 1.00 2.76 C ATOM 540 NZ LYS A 35 -10.238 -7.367 -5.223 1.00 3.16 N ATOM 0 H LYS A 35 -6.812 -6.236 -11.361 1.00 2.02 H new ATOM 0 HA LYS A 35 -7.910 -3.909 -9.815 1.00 1.79 H new ATOM 0 HB2 LYS A 35 -7.749 -6.814 -9.141 1.00 1.73 H new ATOM 0 HB3 LYS A 35 -7.110 -5.755 -7.899 1.00 1.73 H new ATOM 0 HG2 LYS A 35 -9.405 -4.383 -8.541 1.00 2.46 H new ATOM 0 HG3 LYS A 35 -9.926 -6.016 -8.905 1.00 2.46 H new ATOM 0 HD2 LYS A 35 -8.443 -5.519 -6.310 1.00 2.51 H new ATOM 0 HD3 LYS A 35 -10.126 -5.043 -6.415 1.00 2.51 H new ATOM 0 HE2 LYS A 35 -10.613 -7.421 -7.316 1.00 2.76 H new ATOM 0 HE3 LYS A 35 -8.971 -7.836 -6.866 1.00 2.76 H new ATOM 0 HZ1 LYS A 35 -10.526 -8.357 -5.084 1.00 3.16 H new ATOM 0 HZ2 LYS A 35 -9.451 -7.143 -4.581 1.00 3.16 H new ATOM 0 HZ3 LYS A 35 -11.042 -6.740 -5.017 1.00 3.16 H new ATOM 554 N TYR A 36 -4.992 -4.466 -10.577 1.00 1.27 N ATOM 555 CA TYR A 36 -3.560 -4.094 -10.368 1.00 0.95 C ATOM 556 C TYR A 36 -3.465 -2.572 -10.148 1.00 0.85 C ATOM 557 O TYR A 36 -2.547 -2.091 -9.511 1.00 0.87 O ATOM 558 CB TYR A 36 -2.739 -4.564 -11.594 1.00 1.18 C ATOM 559 CG TYR A 36 -1.427 -3.810 -11.723 1.00 1.22 C ATOM 560 CD1 TYR A 36 -0.557 -3.725 -10.630 1.00 2.15 C ATOM 561 CD2 TYR A 36 -1.089 -3.199 -12.936 1.00 2.07 C ATOM 562 CE1 TYR A 36 0.652 -3.030 -10.749 1.00 2.43 C ATOM 563 CE2 TYR A 36 0.121 -2.504 -13.056 1.00 2.17 C ATOM 564 CZ TYR A 36 0.991 -2.419 -11.963 1.00 1.79 C ATOM 565 OH TYR A 36 2.183 -1.734 -12.081 1.00 2.19 O ATOM 0 H TYR A 36 -5.234 -4.737 -11.530 1.00 1.27 H new ATOM 0 HA TYR A 36 -3.149 -4.582 -9.484 1.00 0.95 H new ATOM 0 HB2 TYR A 36 -2.537 -5.632 -11.507 1.00 1.18 H new ATOM 0 HB3 TYR A 36 -3.328 -4.424 -12.500 1.00 1.18 H new ATOM 0 HD1 TYR A 36 -0.819 -4.196 -9.694 1.00 2.15 H new ATOM 0 HD2 TYR A 36 -1.761 -3.263 -13.779 1.00 2.07 H new ATOM 0 HE1 TYR A 36 1.323 -2.965 -9.905 1.00 2.43 H new ATOM 0 HE2 TYR A 36 0.383 -2.034 -13.992 1.00 2.17 H new ATOM 0 HH TYR A 36 2.264 -1.372 -12.988 1.00 2.19 H new ATOM 575 N ASN A 37 -4.411 -1.820 -10.655 1.00 0.84 N ATOM 576 CA ASN A 37 -4.380 -0.340 -10.458 1.00 0.83 C ATOM 577 C ASN A 37 -4.646 -0.017 -8.982 1.00 0.79 C ATOM 578 O ASN A 37 -4.239 1.013 -8.480 1.00 0.73 O ATOM 579 CB ASN A 37 -5.458 0.313 -11.324 1.00 0.93 C ATOM 580 CG ASN A 37 -4.968 1.679 -11.807 1.00 1.98 C ATOM 581 OD1 ASN A 37 -5.253 2.690 -11.196 1.00 3.23 O ATOM 582 ND2 ASN A 37 -4.238 1.753 -12.886 1.00 2.91 N ATOM 0 H ASN A 37 -5.202 -2.168 -11.196 1.00 0.84 H new ATOM 0 HA ASN A 37 -3.401 0.045 -10.745 1.00 0.83 H new ATOM 0 HB2 ASN A 37 -5.689 -0.325 -12.177 1.00 0.93 H new ATOM 0 HB3 ASN A 37 -6.379 0.427 -10.752 1.00 0.93 H new ATOM 0 HD21 ASN A 37 -3.907 2.659 -13.216 1.00 2.91 H new ATOM 0 HD22 ASN A 37 -3.999 0.905 -13.399 1.00 2.91 H new ATOM 589 N ALA A 38 -5.332 -0.893 -8.286 1.00 0.90 N ATOM 590 CA ALA A 38 -5.639 -0.653 -6.844 1.00 0.95 C ATOM 591 C ALA A 38 -4.341 -0.506 -6.046 1.00 0.86 C ATOM 592 O ALA A 38 -4.233 0.324 -5.161 1.00 0.88 O ATOM 593 CB ALA A 38 -6.420 -1.853 -6.293 1.00 1.08 C ATOM 0 H ALA A 38 -5.694 -1.770 -8.660 1.00 0.90 H new ATOM 0 HA ALA A 38 -6.226 0.261 -6.752 1.00 0.95 H new ATOM 0 HB1 ALA A 38 -6.648 -1.686 -5.240 1.00 1.08 H new ATOM 0 HB2 ALA A 38 -7.349 -1.970 -6.852 1.00 1.08 H new ATOM 0 HB3 ALA A 38 -5.819 -2.756 -6.395 1.00 1.08 H new ATOM 599 N TYR A 39 -3.368 -1.323 -6.342 1.00 0.81 N ATOM 600 CA TYR A 39 -2.074 -1.264 -5.592 1.00 0.78 C ATOM 601 C TYR A 39 -1.153 -0.229 -6.232 1.00 0.71 C ATOM 602 O TYR A 39 -0.285 0.318 -5.583 1.00 0.74 O ATOM 603 CB TYR A 39 -1.369 -2.634 -5.607 1.00 0.81 C ATOM 604 CG TYR A 39 -2.374 -3.760 -5.737 1.00 0.88 C ATOM 605 CD1 TYR A 39 -3.108 -4.176 -4.623 1.00 1.50 C ATOM 606 CD2 TYR A 39 -2.566 -4.380 -6.975 1.00 1.96 C ATOM 607 CE1 TYR A 39 -4.038 -5.213 -4.747 1.00 1.49 C ATOM 608 CE2 TYR A 39 -3.495 -5.418 -7.102 1.00 2.06 C ATOM 609 CZ TYR A 39 -4.232 -5.836 -5.987 1.00 1.06 C ATOM 610 OH TYR A 39 -5.148 -6.860 -6.110 1.00 1.17 O ATOM 0 H TYR A 39 -3.410 -2.033 -7.073 1.00 0.81 H new ATOM 0 HA TYR A 39 -2.292 -0.986 -4.561 1.00 0.78 H new ATOM 0 HB2 TYR A 39 -0.663 -2.675 -6.436 1.00 0.81 H new ATOM 0 HB3 TYR A 39 -0.792 -2.760 -4.691 1.00 0.81 H new ATOM 0 HD1 TYR A 39 -2.957 -3.697 -3.667 1.00 1.50 H new ATOM 0 HD2 TYR A 39 -1.997 -4.057 -7.834 1.00 1.96 H new ATOM 0 HE1 TYR A 39 -4.607 -5.534 -3.887 1.00 1.49 H new ATOM 0 HE2 TYR A 39 -3.644 -5.896 -8.059 1.00 2.06 H new ATOM 0 HH TYR A 39 -5.159 -7.180 -7.036 1.00 1.17 H new ATOM 620 N ARG A 40 -1.330 0.040 -7.498 1.00 0.68 N ATOM 621 CA ARG A 40 -0.464 1.040 -8.180 1.00 0.66 C ATOM 622 C ARG A 40 -0.692 2.419 -7.551 1.00 0.57 C ATOM 623 O ARG A 40 0.217 3.223 -7.446 1.00 0.63 O ATOM 624 CB ARG A 40 -0.821 1.074 -9.665 1.00 0.76 C ATOM 625 CG ARG A 40 0.156 1.989 -10.410 1.00 1.08 C ATOM 626 CD ARG A 40 1.576 1.415 -10.333 1.00 0.77 C ATOM 627 NE ARG A 40 2.407 2.261 -9.421 1.00 2.19 N ATOM 628 CZ ARG A 40 3.569 1.841 -8.960 1.00 3.28 C ATOM 629 NH1 ARG A 40 4.051 0.662 -9.281 1.00 3.53 N ATOM 630 NH2 ARG A 40 4.259 2.616 -8.168 1.00 4.90 N ATOM 0 H ARG A 40 -2.040 -0.392 -8.089 1.00 0.68 H new ATOM 0 HA ARG A 40 0.585 0.768 -8.067 1.00 0.66 H new ATOM 0 HB2 ARG A 40 -0.781 0.068 -10.082 1.00 0.76 H new ATOM 0 HB3 ARG A 40 -1.842 1.433 -9.795 1.00 0.76 H new ATOM 0 HG2 ARG A 40 -0.149 2.088 -11.452 1.00 1.08 H new ATOM 0 HG3 ARG A 40 0.135 2.988 -9.975 1.00 1.08 H new ATOM 0 HD2 ARG A 40 1.546 0.389 -9.967 1.00 0.77 H new ATOM 0 HD3 ARG A 40 2.022 1.386 -11.327 1.00 0.77 H new ATOM 0 HE ARG A 40 2.067 3.184 -9.150 1.00 2.19 H new ATOM 0 HH11 ARG A 40 3.524 0.047 -9.901 1.00 3.53 H new ATOM 0 HH12 ARG A 40 4.953 0.361 -8.910 1.00 3.53 H new ATOM 0 HH21 ARG A 40 3.898 3.535 -7.912 1.00 4.90 H new ATOM 0 HH22 ARG A 40 5.159 2.302 -7.805 1.00 4.90 H new ATOM 644 N LYS A 41 -1.900 2.689 -7.123 1.00 0.55 N ATOM 645 CA LYS A 41 -2.199 4.007 -6.491 1.00 0.59 C ATOM 646 C LYS A 41 -1.839 3.955 -5.004 1.00 0.56 C ATOM 647 O LYS A 41 -1.400 4.933 -4.430 1.00 0.66 O ATOM 648 CB LYS A 41 -3.690 4.317 -6.642 1.00 0.68 C ATOM 649 CG LYS A 41 -4.019 4.549 -8.117 1.00 1.34 C ATOM 650 CD LYS A 41 -5.332 5.326 -8.232 1.00 1.68 C ATOM 651 CE LYS A 41 -6.503 4.344 -8.300 1.00 3.09 C ATOM 652 NZ LYS A 41 -7.730 4.996 -7.764 1.00 3.93 N ATOM 0 H LYS A 41 -2.693 2.050 -7.185 1.00 0.55 H new ATOM 0 HA LYS A 41 -1.613 4.785 -6.980 1.00 0.59 H new ATOM 0 HB2 LYS A 41 -4.285 3.491 -6.252 1.00 0.68 H new ATOM 0 HB3 LYS A 41 -3.949 5.200 -6.058 1.00 0.68 H new ATOM 0 HG2 LYS A 41 -3.213 5.104 -8.597 1.00 1.34 H new ATOM 0 HG3 LYS A 41 -4.103 3.594 -8.636 1.00 1.34 H new ATOM 0 HD2 LYS A 41 -5.450 5.990 -7.376 1.00 1.68 H new ATOM 0 HD3 LYS A 41 -5.318 5.954 -9.123 1.00 1.68 H new ATOM 0 HE2 LYS A 41 -6.667 4.028 -9.330 1.00 3.09 H new ATOM 0 HE3 LYS A 41 -6.274 3.448 -7.724 1.00 3.09 H new ATOM 0 HZ1 LYS A 41 -8.526 4.329 -7.810 1.00 3.93 H new ATOM 0 HZ2 LYS A 41 -7.570 5.277 -6.775 1.00 3.93 H new ATOM 0 HZ3 LYS A 41 -7.951 5.839 -8.332 1.00 3.93 H new ATOM 666 N ALA A 42 -2.027 2.820 -4.379 1.00 0.54 N ATOM 667 CA ALA A 42 -1.704 2.692 -2.926 1.00 0.65 C ATOM 668 C ALA A 42 -0.211 2.929 -2.699 1.00 0.54 C ATOM 669 O ALA A 42 0.199 3.439 -1.675 1.00 0.81 O ATOM 670 CB ALA A 42 -2.051 1.284 -2.453 1.00 0.81 C ATOM 0 H ALA A 42 -2.392 1.973 -4.815 1.00 0.54 H new ATOM 0 HA ALA A 42 -2.281 3.431 -2.370 1.00 0.65 H new ATOM 0 HB1 ALA A 42 -1.816 1.188 -1.393 1.00 0.81 H new ATOM 0 HB2 ALA A 42 -3.114 1.100 -2.607 1.00 0.81 H new ATOM 0 HB3 ALA A 42 -1.471 0.556 -3.020 1.00 0.81 H new ATOM 676 N ALA A 43 0.599 2.547 -3.643 1.00 0.43 N ATOM 677 CA ALA A 43 2.070 2.727 -3.500 1.00 0.48 C ATOM 678 C ALA A 43 2.469 4.107 -4.025 1.00 0.52 C ATOM 679 O ALA A 43 3.480 4.653 -3.634 1.00 0.62 O ATOM 680 CB ALA A 43 2.776 1.636 -4.294 1.00 0.58 C ATOM 0 H ALA A 43 0.303 2.113 -4.517 1.00 0.43 H new ATOM 0 HA ALA A 43 2.358 2.656 -2.451 1.00 0.48 H new ATOM 0 HB1 ALA A 43 3.855 1.756 -4.198 1.00 0.58 H new ATOM 0 HB2 ALA A 43 2.484 0.659 -3.909 1.00 0.58 H new ATOM 0 HB3 ALA A 43 2.495 1.711 -5.344 1.00 0.58 H new ATOM 686 N SER A 44 1.681 4.680 -4.898 1.00 0.57 N ATOM 687 CA SER A 44 2.015 6.033 -5.426 1.00 0.70 C ATOM 688 C SER A 44 1.675 7.088 -4.363 1.00 0.80 C ATOM 689 O SER A 44 2.197 8.186 -4.384 1.00 1.12 O ATOM 690 CB SER A 44 1.199 6.302 -6.692 1.00 0.81 C ATOM 691 OG SER A 44 1.386 7.654 -7.092 1.00 1.72 O ATOM 0 H SER A 44 0.823 4.269 -5.266 1.00 0.57 H new ATOM 0 HA SER A 44 3.078 6.082 -5.664 1.00 0.70 H new ATOM 0 HB2 SER A 44 1.511 5.628 -7.490 1.00 0.81 H new ATOM 0 HB3 SER A 44 0.143 6.108 -6.506 1.00 0.81 H new ATOM 0 HG SER A 44 0.866 7.830 -7.904 1.00 1.72 H new ATOM 697 N VAL A 45 0.792 6.767 -3.443 1.00 0.65 N ATOM 698 CA VAL A 45 0.408 7.754 -2.390 1.00 0.78 C ATOM 699 C VAL A 45 1.305 7.619 -1.147 1.00 0.68 C ATOM 700 O VAL A 45 1.612 8.612 -0.518 1.00 0.94 O ATOM 701 CB VAL A 45 -1.069 7.553 -2.000 1.00 0.87 C ATOM 702 CG1 VAL A 45 -1.283 6.142 -1.443 1.00 0.70 C ATOM 703 CG2 VAL A 45 -1.476 8.582 -0.935 1.00 0.99 C ATOM 0 H VAL A 45 0.323 5.863 -3.379 1.00 0.65 H new ATOM 0 HA VAL A 45 0.543 8.757 -2.796 1.00 0.78 H new ATOM 0 HB VAL A 45 -1.683 7.687 -2.891 1.00 0.87 H new ATOM 0 HG11 VAL A 45 -2.331 6.013 -1.171 1.00 0.70 H new ATOM 0 HG12 VAL A 45 -1.011 5.407 -2.200 1.00 0.70 H new ATOM 0 HG13 VAL A 45 -0.659 6.001 -0.560 1.00 0.70 H new ATOM 0 HG21 VAL A 45 -2.521 8.432 -0.665 1.00 0.99 H new ATOM 0 HG22 VAL A 45 -0.852 8.456 -0.050 1.00 0.99 H new ATOM 0 HG23 VAL A 45 -1.344 9.588 -1.332 1.00 0.99 H new ATOM 713 N ILE A 46 1.714 6.421 -0.768 1.00 0.60 N ATOM 714 CA ILE A 46 2.573 6.302 0.462 1.00 0.84 C ATOM 715 C ILE A 46 4.053 6.394 0.078 1.00 0.80 C ATOM 716 O ILE A 46 4.841 6.980 0.791 1.00 1.04 O ATOM 717 CB ILE A 46 2.348 4.985 1.261 1.00 1.22 C ATOM 718 CG1 ILE A 46 1.047 4.225 0.817 1.00 0.95 C ATOM 719 CG2 ILE A 46 2.322 5.338 2.760 1.00 2.78 C ATOM 720 CD1 ILE A 46 0.200 3.713 2.002 1.00 1.15 C ATOM 0 H ILE A 46 1.497 5.545 -1.243 1.00 0.60 H new ATOM 0 HA ILE A 46 2.280 7.128 1.110 1.00 0.84 H new ATOM 0 HB ILE A 46 3.166 4.295 1.054 1.00 1.22 H new ATOM 0 HG12 ILE A 46 0.438 4.890 0.205 1.00 0.95 H new ATOM 0 HG13 ILE A 46 1.326 3.380 0.188 1.00 0.95 H new ATOM 0 HG21 ILE A 46 2.165 4.431 3.345 1.00 2.78 H new ATOM 0 HG22 ILE A 46 3.271 5.793 3.043 1.00 2.78 H new ATOM 0 HG23 ILE A 46 1.511 6.040 2.955 1.00 2.78 H new ATOM 0 HD11 ILE A 46 -0.683 3.198 1.623 1.00 1.15 H new ATOM 0 HD12 ILE A 46 0.793 3.022 2.602 1.00 1.15 H new ATOM 0 HD13 ILE A 46 -0.109 4.556 2.619 1.00 1.15 H new ATOM 732 N ALA A 47 4.441 5.808 -1.031 1.00 0.73 N ATOM 733 CA ALA A 47 5.882 5.850 -1.455 1.00 0.86 C ATOM 734 C ALA A 47 6.390 7.296 -1.437 1.00 0.94 C ATOM 735 O ALA A 47 7.442 7.580 -0.893 1.00 1.03 O ATOM 736 CB ALA A 47 6.024 5.260 -2.855 1.00 1.04 C ATOM 0 H ALA A 47 3.822 5.301 -1.663 1.00 0.73 H new ATOM 0 HA ALA A 47 6.478 5.260 -0.759 1.00 0.86 H new ATOM 0 HB1 ALA A 47 7.070 5.292 -3.159 1.00 1.04 H new ATOM 0 HB2 ALA A 47 5.679 4.226 -2.851 1.00 1.04 H new ATOM 0 HB3 ALA A 47 5.424 5.840 -3.557 1.00 1.04 H new ATOM 742 N LYS A 48 5.626 8.218 -1.973 1.00 0.97 N ATOM 743 CA LYS A 48 6.044 9.651 -1.920 1.00 1.11 C ATOM 744 C LYS A 48 5.952 10.074 -0.452 1.00 1.12 C ATOM 745 O LYS A 48 6.784 10.791 0.067 1.00 1.24 O ATOM 746 CB LYS A 48 5.099 10.503 -2.771 1.00 1.13 C ATOM 747 CG LYS A 48 5.681 10.668 -4.176 1.00 1.97 C ATOM 748 CD LYS A 48 4.544 10.839 -5.184 1.00 2.59 C ATOM 749 CE LYS A 48 4.214 12.325 -5.336 1.00 2.98 C ATOM 750 NZ LYS A 48 3.560 12.556 -6.654 1.00 4.08 N ATOM 0 H LYS A 48 4.737 8.040 -2.441 1.00 0.97 H new ATOM 0 HA LYS A 48 7.054 9.784 -2.308 1.00 1.11 H new ATOM 0 HB2 LYS A 48 4.118 10.031 -2.826 1.00 1.13 H new ATOM 0 HB3 LYS A 48 4.957 11.480 -2.308 1.00 1.13 H new ATOM 0 HG2 LYS A 48 6.342 11.534 -4.208 1.00 1.97 H new ATOM 0 HG3 LYS A 48 6.283 9.798 -4.436 1.00 1.97 H new ATOM 0 HD2 LYS A 48 4.832 10.419 -6.148 1.00 2.59 H new ATOM 0 HD3 LYS A 48 3.662 10.292 -4.849 1.00 2.59 H new ATOM 0 HE2 LYS A 48 3.555 12.646 -4.530 1.00 2.98 H new ATOM 0 HE3 LYS A 48 5.124 12.920 -5.260 1.00 2.98 H new ATOM 0 HZ1 LYS A 48 3.335 13.566 -6.758 1.00 4.08 H new ATOM 0 HZ2 LYS A 48 4.204 12.264 -7.417 1.00 4.08 H new ATOM 0 HZ3 LYS A 48 2.683 11.999 -6.709 1.00 4.08 H new ATOM 764 N TYR A 49 4.951 9.570 0.222 1.00 1.08 N ATOM 765 CA TYR A 49 4.767 9.842 1.673 1.00 1.16 C ATOM 766 C TYR A 49 5.976 9.243 2.415 1.00 1.17 C ATOM 767 O TYR A 49 6.585 8.324 1.905 1.00 1.19 O ATOM 768 CB TYR A 49 3.486 9.108 2.103 1.00 1.30 C ATOM 769 CG TYR A 49 2.807 9.798 3.255 1.00 1.33 C ATOM 770 CD1 TYR A 49 2.624 11.183 3.242 1.00 2.66 C ATOM 771 CD2 TYR A 49 2.360 9.043 4.346 1.00 1.25 C ATOM 772 CE1 TYR A 49 1.997 11.811 4.318 1.00 3.08 C ATOM 773 CE2 TYR A 49 1.733 9.673 5.423 1.00 1.41 C ATOM 774 CZ TYR A 49 1.552 11.059 5.410 1.00 2.15 C ATOM 775 OH TYR A 49 0.937 11.684 6.473 1.00 2.70 O ATOM 0 H TYR A 49 4.237 8.966 -0.186 1.00 1.08 H new ATOM 0 HA TYR A 49 4.690 10.907 1.890 1.00 1.16 H new ATOM 0 HB2 TYR A 49 2.799 9.050 1.258 1.00 1.30 H new ATOM 0 HB3 TYR A 49 3.731 8.084 2.386 1.00 1.30 H new ATOM 0 HD1 TYR A 49 2.967 11.766 2.400 1.00 2.66 H new ATOM 0 HD2 TYR A 49 2.500 7.972 4.355 1.00 1.25 H new ATOM 0 HE1 TYR A 49 1.855 12.882 4.308 1.00 3.08 H new ATOM 0 HE2 TYR A 49 1.388 9.090 6.265 1.00 1.41 H new ATOM 0 HH TYR A 49 1.032 11.132 7.277 1.00 2.70 H new ATOM 785 N PRO A 50 6.305 9.739 3.598 1.00 1.28 N ATOM 786 CA PRO A 50 7.438 9.179 4.352 1.00 1.37 C ATOM 787 C PRO A 50 7.203 7.689 4.664 1.00 1.33 C ATOM 788 O PRO A 50 8.113 7.007 5.090 1.00 1.49 O ATOM 789 CB PRO A 50 7.513 10.010 5.641 1.00 1.55 C ATOM 790 CG PRO A 50 6.463 11.141 5.527 1.00 1.60 C ATOM 791 CD PRO A 50 5.623 10.868 4.270 1.00 1.44 C ATOM 0 HA PRO A 50 8.369 9.228 3.787 1.00 1.37 H new ATOM 0 HB2 PRO A 50 7.311 9.386 6.512 1.00 1.55 H new ATOM 0 HB3 PRO A 50 8.512 10.426 5.771 1.00 1.55 H new ATOM 0 HG2 PRO A 50 5.829 11.166 6.413 1.00 1.60 H new ATOM 0 HG3 PRO A 50 6.952 12.113 5.457 1.00 1.60 H new ATOM 0 HD2 PRO A 50 4.595 10.612 4.529 1.00 1.44 H new ATOM 0 HD3 PRO A 50 5.580 11.745 3.624 1.00 1.44 H new ATOM 799 N HIS A 51 5.990 7.177 4.462 1.00 1.23 N ATOM 800 CA HIS A 51 5.687 5.734 4.740 1.00 1.31 C ATOM 801 C HIS A 51 6.261 5.299 6.093 1.00 1.34 C ATOM 802 O HIS A 51 6.665 6.119 6.895 1.00 1.97 O ATOM 803 CB HIS A 51 6.218 4.842 3.599 1.00 1.99 C ATOM 804 CG HIS A 51 7.723 4.845 3.555 1.00 1.48 C ATOM 805 ND1 HIS A 51 8.487 4.007 4.350 1.00 2.04 N ATOM 806 CD2 HIS A 51 8.618 5.576 2.812 1.00 2.52 C ATOM 807 CE1 HIS A 51 9.781 4.251 4.070 1.00 2.58 C ATOM 808 NE2 HIS A 51 9.916 5.199 3.140 1.00 2.75 N ATOM 0 H HIS A 51 5.197 7.714 4.112 1.00 1.23 H new ATOM 0 HA HIS A 51 4.604 5.617 4.790 1.00 1.31 H new ATOM 0 HB2 HIS A 51 5.858 3.822 3.735 1.00 1.99 H new ATOM 0 HB3 HIS A 51 5.824 5.195 2.646 1.00 1.99 H new ATOM 0 HD2 HIS A 51 8.354 6.329 2.084 1.00 2.52 H new ATOM 0 HE1 HIS A 51 10.609 3.742 4.541 1.00 2.58 H new ATOM 0 HE2 HIS A 51 10.785 5.568 2.753 1.00 2.75 H new ATOM 816 N LYS A 52 6.283 4.014 6.352 1.00 1.32 N ATOM 817 CA LYS A 52 6.807 3.496 7.653 1.00 1.72 C ATOM 818 C LYS A 52 6.159 4.266 8.820 1.00 1.92 C ATOM 819 O LYS A 52 6.650 5.300 9.235 1.00 2.85 O ATOM 820 CB LYS A 52 8.331 3.666 7.696 1.00 2.42 C ATOM 821 CG LYS A 52 8.885 3.112 9.014 1.00 2.66 C ATOM 822 CD LYS A 52 10.413 3.169 8.988 1.00 4.05 C ATOM 823 CE LYS A 52 10.878 4.587 9.327 1.00 4.72 C ATOM 824 NZ LYS A 52 12.322 4.729 8.991 1.00 6.16 N ATOM 0 H LYS A 52 5.956 3.294 5.708 1.00 1.32 H new ATOM 0 HA LYS A 52 6.561 2.438 7.747 1.00 1.72 H new ATOM 0 HB2 LYS A 52 8.787 3.146 6.854 1.00 2.42 H new ATOM 0 HB3 LYS A 52 8.590 4.720 7.598 1.00 2.42 H new ATOM 0 HG2 LYS A 52 8.503 3.692 9.854 1.00 2.66 H new ATOM 0 HG3 LYS A 52 8.551 2.084 9.158 1.00 2.66 H new ATOM 0 HD2 LYS A 52 10.826 2.459 9.704 1.00 4.05 H new ATOM 0 HD3 LYS A 52 10.781 2.880 8.004 1.00 4.05 H new ATOM 0 HE2 LYS A 52 10.290 5.317 8.770 1.00 4.72 H new ATOM 0 HE3 LYS A 52 10.718 4.790 10.386 1.00 4.72 H new ATOM 0 HZ1 LYS A 52 12.639 5.692 9.221 1.00 6.16 H new ATOM 0 HZ2 LYS A 52 12.876 4.042 9.541 1.00 6.16 H new ATOM 0 HZ3 LYS A 52 12.461 4.552 7.976 1.00 6.16 H new ATOM 838 N ILE A 53 5.060 3.778 9.333 1.00 1.68 N ATOM 839 CA ILE A 53 4.375 4.494 10.452 1.00 2.12 C ATOM 840 C ILE A 53 4.206 3.561 11.650 1.00 2.35 C ATOM 841 O ILE A 53 4.633 2.424 11.630 1.00 2.79 O ATOM 842 CB ILE A 53 2.999 4.968 9.978 1.00 2.15 C ATOM 843 CG1 ILE A 53 2.221 3.780 9.403 1.00 2.09 C ATOM 844 CG2 ILE A 53 3.173 6.039 8.897 1.00 2.44 C ATOM 845 CD1 ILE A 53 0.805 4.220 9.026 1.00 2.33 C ATOM 0 H ILE A 53 4.607 2.917 9.027 1.00 1.68 H new ATOM 0 HA ILE A 53 4.980 5.350 10.753 1.00 2.12 H new ATOM 0 HB ILE A 53 2.448 5.389 10.819 1.00 2.15 H new ATOM 0 HG12 ILE A 53 2.735 3.387 8.526 1.00 2.09 H new ATOM 0 HG13 ILE A 53 2.178 2.973 10.135 1.00 2.09 H new ATOM 0 HG21 ILE A 53 2.194 6.377 8.559 1.00 2.44 H new ATOM 0 HG22 ILE A 53 3.727 6.883 9.307 1.00 2.44 H new ATOM 0 HG23 ILE A 53 3.723 5.620 8.054 1.00 2.44 H new ATOM 0 HD11 ILE A 53 0.257 3.371 8.618 1.00 2.33 H new ATOM 0 HD12 ILE A 53 0.291 4.591 9.913 1.00 2.33 H new ATOM 0 HD13 ILE A 53 0.857 5.012 8.279 1.00 2.33 H new ATOM 857 N LYS A 54 3.583 4.043 12.695 1.00 2.19 N ATOM 858 CA LYS A 54 3.370 3.200 13.908 1.00 2.44 C ATOM 859 C LYS A 54 2.031 2.470 13.789 1.00 2.55 C ATOM 860 O LYS A 54 1.977 1.255 13.755 1.00 3.11 O ATOM 861 CB LYS A 54 3.356 4.093 15.151 1.00 2.53 C ATOM 862 CG LYS A 54 3.711 3.260 16.383 1.00 3.23 C ATOM 863 CD LYS A 54 4.261 4.177 17.479 1.00 3.66 C ATOM 864 CE LYS A 54 5.277 3.410 18.325 1.00 4.86 C ATOM 865 NZ LYS A 54 6.234 4.371 18.943 1.00 5.38 N ATOM 0 H LYS A 54 3.211 4.990 12.759 1.00 2.19 H new ATOM 0 HA LYS A 54 4.176 2.471 13.993 1.00 2.44 H new ATOM 0 HB2 LYS A 54 4.069 4.909 15.033 1.00 2.53 H new ATOM 0 HB3 LYS A 54 2.372 4.545 15.276 1.00 2.53 H new ATOM 0 HG2 LYS A 54 2.829 2.732 16.745 1.00 3.23 H new ATOM 0 HG3 LYS A 54 4.451 2.503 16.122 1.00 3.23 H new ATOM 0 HD2 LYS A 54 4.731 5.053 17.032 1.00 3.66 H new ATOM 0 HD3 LYS A 54 3.447 4.538 18.108 1.00 3.66 H new ATOM 0 HE2 LYS A 54 4.765 2.841 19.101 1.00 4.86 H new ATOM 0 HE3 LYS A 54 5.815 2.692 17.705 1.00 4.86 H new ATOM 0 HZ1 LYS A 54 6.926 3.850 19.519 1.00 5.38 H new ATOM 0 HZ2 LYS A 54 6.731 4.895 18.195 1.00 5.38 H new ATOM 0 HZ3 LYS A 54 5.714 5.039 19.547 1.00 5.38 H new ATOM 879 N SER A 55 0.951 3.208 13.727 1.00 2.36 N ATOM 880 CA SER A 55 -0.395 2.573 13.612 1.00 2.57 C ATOM 881 C SER A 55 -0.849 2.599 12.150 1.00 2.32 C ATOM 882 O SER A 55 -0.055 2.804 11.251 1.00 3.05 O ATOM 883 CB SER A 55 -1.394 3.345 14.476 1.00 2.87 C ATOM 884 OG SER A 55 -0.716 3.900 15.595 1.00 3.92 O ATOM 0 H SER A 55 0.945 4.228 13.751 1.00 2.36 H new ATOM 0 HA SER A 55 -0.343 1.539 13.954 1.00 2.57 H new ATOM 0 HB2 SER A 55 -1.863 4.136 13.891 1.00 2.87 H new ATOM 0 HB3 SER A 55 -2.191 2.682 14.811 1.00 2.87 H new ATOM 0 HG SER A 55 -1.353 4.397 16.150 1.00 3.92 H new ATOM 890 N GLY A 56 -2.119 2.388 11.906 1.00 1.97 N ATOM 891 CA GLY A 56 -2.631 2.396 10.503 1.00 1.85 C ATOM 892 C GLY A 56 -3.589 3.573 10.309 1.00 1.69 C ATOM 893 O GLY A 56 -4.547 3.486 9.563 1.00 1.58 O ATOM 0 H GLY A 56 -2.824 2.210 12.621 1.00 1.97 H new ATOM 0 HA2 GLY A 56 -1.799 2.473 9.803 1.00 1.85 H new ATOM 0 HA3 GLY A 56 -3.144 1.458 10.288 1.00 1.85 H new ATOM 897 N ALA A 57 -3.336 4.672 10.972 1.00 2.08 N ATOM 898 CA ALA A 57 -4.227 5.863 10.830 1.00 2.14 C ATOM 899 C ALA A 57 -3.724 6.750 9.684 1.00 1.77 C ATOM 900 O ALA A 57 -4.487 7.475 9.070 1.00 1.71 O ATOM 901 CB ALA A 57 -4.219 6.664 12.134 1.00 2.66 C ATOM 0 H ALA A 57 -2.548 4.796 11.608 1.00 2.08 H new ATOM 0 HA ALA A 57 -5.242 5.531 10.612 1.00 2.14 H new ATOM 0 HB1 ALA A 57 -4.869 7.533 12.031 1.00 2.66 H new ATOM 0 HB2 ALA A 57 -4.579 6.036 12.949 1.00 2.66 H new ATOM 0 HB3 ALA A 57 -3.203 6.994 12.352 1.00 2.66 H new ATOM 907 N GLU A 58 -2.448 6.698 9.396 1.00 1.63 N ATOM 908 CA GLU A 58 -1.891 7.536 8.294 1.00 1.34 C ATOM 909 C GLU A 58 -2.455 7.064 6.952 1.00 1.02 C ATOM 910 O GLU A 58 -2.688 7.852 6.060 1.00 0.89 O ATOM 911 CB GLU A 58 -0.365 7.410 8.279 1.00 1.47 C ATOM 912 CG GLU A 58 0.200 7.846 9.632 1.00 2.02 C ATOM 913 CD GLU A 58 -0.065 9.338 9.842 1.00 2.30 C ATOM 914 OE1 GLU A 58 0.516 10.131 9.119 1.00 3.31 O ATOM 915 OE2 GLU A 58 -0.845 9.664 10.721 1.00 3.06 O ATOM 0 H GLU A 58 -1.768 6.110 9.878 1.00 1.63 H new ATOM 0 HA GLU A 58 -2.170 8.577 8.456 1.00 1.34 H new ATOM 0 HB2 GLU A 58 -0.077 6.380 8.068 1.00 1.47 H new ATOM 0 HB3 GLU A 58 0.053 8.027 7.483 1.00 1.47 H new ATOM 0 HG2 GLU A 58 -0.261 7.268 10.433 1.00 2.02 H new ATOM 0 HG3 GLU A 58 1.271 7.647 9.671 1.00 2.02 H new ATOM 922 N ALA A 59 -2.678 5.782 6.805 1.00 1.00 N ATOM 923 CA ALA A 59 -3.227 5.257 5.518 1.00 0.86 C ATOM 924 C ALA A 59 -4.602 5.879 5.231 1.00 1.01 C ATOM 925 O ALA A 59 -5.074 5.849 4.110 1.00 1.04 O ATOM 926 CB ALA A 59 -3.369 3.736 5.606 1.00 1.01 C ATOM 0 H ALA A 59 -2.504 5.077 7.521 1.00 1.00 H new ATOM 0 HA ALA A 59 -2.543 5.519 4.711 1.00 0.86 H new ATOM 0 HB1 ALA A 59 -3.769 3.353 4.667 1.00 1.01 H new ATOM 0 HB2 ALA A 59 -2.392 3.290 5.793 1.00 1.01 H new ATOM 0 HB3 ALA A 59 -4.047 3.480 6.421 1.00 1.01 H new ATOM 932 N LYS A 60 -5.251 6.428 6.230 1.00 1.32 N ATOM 933 CA LYS A 60 -6.599 7.035 6.010 1.00 1.56 C ATOM 934 C LYS A 60 -6.468 8.519 5.643 1.00 1.61 C ATOM 935 O LYS A 60 -7.185 9.013 4.793 1.00 1.74 O ATOM 936 CB LYS A 60 -7.430 6.898 7.288 1.00 1.78 C ATOM 937 CG LYS A 60 -8.280 5.627 7.211 1.00 1.97 C ATOM 938 CD LYS A 60 -8.444 5.033 8.612 1.00 2.92 C ATOM 939 CE LYS A 60 -9.434 3.867 8.561 1.00 3.26 C ATOM 940 NZ LYS A 60 -9.006 2.810 9.520 1.00 4.70 N ATOM 0 H LYS A 60 -4.904 6.481 7.188 1.00 1.32 H new ATOM 0 HA LYS A 60 -7.090 6.514 5.188 1.00 1.56 H new ATOM 0 HB2 LYS A 60 -6.775 6.858 8.158 1.00 1.78 H new ATOM 0 HB3 LYS A 60 -8.072 7.770 7.412 1.00 1.78 H new ATOM 0 HG2 LYS A 60 -9.257 5.856 6.786 1.00 1.97 H new ATOM 0 HG3 LYS A 60 -7.807 4.901 6.550 1.00 1.97 H new ATOM 0 HD2 LYS A 60 -7.480 4.689 8.988 1.00 2.92 H new ATOM 0 HD3 LYS A 60 -8.801 5.797 9.303 1.00 2.92 H new ATOM 0 HE2 LYS A 60 -10.436 4.216 8.811 1.00 3.26 H new ATOM 0 HE3 LYS A 60 -9.481 3.460 7.551 1.00 3.26 H new ATOM 0 HZ1 LYS A 60 -9.678 2.017 9.486 1.00 4.70 H new ATOM 0 HZ2 LYS A 60 -8.057 2.471 9.262 1.00 4.70 H new ATOM 0 HZ3 LYS A 60 -8.983 3.203 10.483 1.00 4.70 H new ATOM 954 N LYS A 61 -5.576 9.238 6.284 1.00 1.58 N ATOM 955 CA LYS A 61 -5.427 10.695 5.974 1.00 1.70 C ATOM 956 C LYS A 61 -5.035 10.890 4.504 1.00 1.53 C ATOM 957 O LYS A 61 -5.336 11.902 3.902 1.00 1.75 O ATOM 958 CB LYS A 61 -4.364 11.326 6.894 1.00 1.75 C ATOM 959 CG LYS A 61 -2.961 10.773 6.589 1.00 1.90 C ATOM 960 CD LYS A 61 -1.912 11.744 7.130 1.00 2.36 C ATOM 961 CE LYS A 61 -1.548 12.755 6.040 1.00 2.21 C ATOM 962 NZ LYS A 61 -2.647 13.753 5.900 1.00 2.64 N ATOM 0 H LYS A 61 -4.948 8.881 7.004 1.00 1.58 H new ATOM 0 HA LYS A 61 -6.383 11.189 6.148 1.00 1.70 H new ATOM 0 HB2 LYS A 61 -4.366 12.409 6.767 1.00 1.75 H new ATOM 0 HB3 LYS A 61 -4.617 11.127 7.935 1.00 1.75 H new ATOM 0 HG2 LYS A 61 -2.836 9.792 7.046 1.00 1.90 H new ATOM 0 HG3 LYS A 61 -2.834 10.642 5.514 1.00 1.90 H new ATOM 0 HD2 LYS A 61 -2.298 12.262 8.008 1.00 2.36 H new ATOM 0 HD3 LYS A 61 -1.023 11.198 7.447 1.00 2.36 H new ATOM 0 HE2 LYS A 61 -0.615 13.259 6.293 1.00 2.21 H new ATOM 0 HE3 LYS A 61 -1.386 12.241 5.092 1.00 2.21 H new ATOM 0 HZ1 LYS A 61 -2.259 14.649 5.542 1.00 2.64 H new ATOM 0 HZ2 LYS A 61 -3.360 13.393 5.234 1.00 2.64 H new ATOM 0 HZ3 LYS A 61 -3.090 13.914 6.827 1.00 2.64 H new ATOM 976 N LEU A 62 -4.351 9.931 3.931 1.00 1.25 N ATOM 977 CA LEU A 62 -3.918 10.052 2.507 1.00 1.25 C ATOM 978 C LEU A 62 -5.139 10.314 1.603 1.00 1.71 C ATOM 979 O LEU A 62 -6.250 10.001 1.986 1.00 2.56 O ATOM 980 CB LEU A 62 -3.227 8.752 2.080 1.00 1.11 C ATOM 981 CG LEU A 62 -1.983 8.515 2.945 1.00 0.92 C ATOM 982 CD1 LEU A 62 -1.328 7.192 2.542 1.00 1.13 C ATOM 983 CD2 LEU A 62 -0.976 9.656 2.749 1.00 1.01 C ATOM 0 H LEU A 62 -4.073 9.065 4.392 1.00 1.25 H new ATOM 0 HA LEU A 62 -3.224 10.887 2.410 1.00 1.25 H new ATOM 0 HB2 LEU A 62 -3.916 7.913 2.181 1.00 1.11 H new ATOM 0 HB3 LEU A 62 -2.945 8.808 1.029 1.00 1.11 H new ATOM 0 HG LEU A 62 -2.283 8.478 3.992 1.00 0.92 H new ATOM 0 HD11 LEU A 62 -0.444 7.022 3.156 1.00 1.13 H new ATOM 0 HD12 LEU A 62 -2.035 6.376 2.690 1.00 1.13 H new ATOM 0 HD13 LEU A 62 -1.038 7.234 1.492 1.00 1.13 H new ATOM 0 HD21 LEU A 62 -0.097 9.476 3.368 1.00 1.01 H new ATOM 0 HD22 LEU A 62 -0.678 9.703 1.701 1.00 1.01 H new ATOM 0 HD23 LEU A 62 -1.436 10.601 3.038 1.00 1.01 H new ATOM 995 N PRO A 63 -4.916 10.888 0.429 1.00 1.36 N ATOM 996 CA PRO A 63 -6.017 11.189 -0.509 1.00 1.78 C ATOM 997 C PRO A 63 -6.866 9.940 -0.781 1.00 2.45 C ATOM 998 O PRO A 63 -8.022 10.040 -1.148 1.00 3.89 O ATOM 999 CB PRO A 63 -5.326 11.676 -1.791 1.00 1.51 C ATOM 1000 CG PRO A 63 -3.809 11.780 -1.498 1.00 1.71 C ATOM 1001 CD PRO A 63 -3.574 11.279 -0.065 1.00 1.27 C ATOM 0 HA PRO A 63 -6.701 11.936 -0.107 1.00 1.78 H new ATOM 0 HB2 PRO A 63 -5.510 10.983 -2.612 1.00 1.51 H new ATOM 0 HB3 PRO A 63 -5.724 12.644 -2.096 1.00 1.51 H new ATOM 0 HG2 PRO A 63 -3.240 11.182 -2.210 1.00 1.71 H new ATOM 0 HG3 PRO A 63 -3.469 12.810 -1.603 1.00 1.71 H new ATOM 0 HD2 PRO A 63 -2.886 10.434 -0.050 1.00 1.27 H new ATOM 0 HD3 PRO A 63 -3.135 12.058 0.559 1.00 1.27 H new ATOM 1009 N GLY A 64 -6.307 8.769 -0.596 1.00 2.35 N ATOM 1010 CA GLY A 64 -7.092 7.523 -0.832 1.00 3.31 C ATOM 1011 C GLY A 64 -6.192 6.426 -1.403 1.00 2.10 C ATOM 1012 O GLY A 64 -5.566 6.592 -2.432 1.00 2.46 O ATOM 0 H GLY A 64 -5.344 8.625 -0.293 1.00 2.35 H new ATOM 0 HA2 GLY A 64 -7.540 7.185 0.103 1.00 3.31 H new ATOM 0 HA3 GLY A 64 -7.911 7.727 -1.522 1.00 3.31 H new ATOM 1016 N VAL A 65 -6.140 5.298 -0.741 1.00 1.72 N ATOM 1017 CA VAL A 65 -5.305 4.165 -1.232 1.00 1.38 C ATOM 1018 C VAL A 65 -6.242 3.103 -1.843 1.00 2.62 C ATOM 1019 O VAL A 65 -5.848 2.351 -2.715 1.00 4.71 O ATOM 1020 CB VAL A 65 -4.476 3.602 -0.046 1.00 1.54 C ATOM 1021 CG1 VAL A 65 -4.074 2.131 -0.267 1.00 1.64 C ATOM 1022 CG2 VAL A 65 -3.200 4.439 0.102 1.00 1.82 C ATOM 0 H VAL A 65 -6.645 5.114 0.126 1.00 1.72 H new ATOM 0 HA VAL A 65 -4.604 4.487 -2.003 1.00 1.38 H new ATOM 0 HB VAL A 65 -5.094 3.653 0.850 1.00 1.54 H new ATOM 0 HG11 VAL A 65 -3.496 1.780 0.588 1.00 1.64 H new ATOM 0 HG12 VAL A 65 -4.971 1.521 -0.374 1.00 1.64 H new ATOM 0 HG13 VAL A 65 -3.471 2.051 -1.171 1.00 1.64 H new ATOM 0 HG21 VAL A 65 -2.607 4.055 0.932 1.00 1.82 H new ATOM 0 HG22 VAL A 65 -2.618 4.380 -0.818 1.00 1.82 H new ATOM 0 HG23 VAL A 65 -3.467 5.478 0.297 1.00 1.82 H new ATOM 1032 N GLY A 66 -7.474 3.043 -1.396 1.00 2.01 N ATOM 1033 CA GLY A 66 -8.429 2.041 -1.953 1.00 3.52 C ATOM 1034 C GLY A 66 -9.360 1.546 -0.846 1.00 2.54 C ATOM 1035 O GLY A 66 -9.622 2.246 0.116 1.00 2.49 O ATOM 0 H GLY A 66 -7.857 3.647 -0.669 1.00 2.01 H new ATOM 0 HA2 GLY A 66 -9.012 2.488 -2.759 1.00 3.52 H new ATOM 0 HA3 GLY A 66 -7.881 1.202 -2.383 1.00 3.52 H new ATOM 1039 N THR A 67 -9.862 0.345 -0.975 1.00 2.73 N ATOM 1040 CA THR A 67 -10.779 -0.208 0.063 1.00 2.16 C ATOM 1041 C THR A 67 -10.180 -1.492 0.638 1.00 1.68 C ATOM 1042 O THR A 67 -10.176 -1.702 1.837 1.00 2.36 O ATOM 1043 CB THR A 67 -12.139 -0.516 -0.569 1.00 2.99 C ATOM 1044 OG1 THR A 67 -11.964 -1.436 -1.637 1.00 4.29 O ATOM 1045 CG2 THR A 67 -12.761 0.775 -1.102 1.00 3.52 C ATOM 0 H THR A 67 -9.674 -0.279 -1.760 1.00 2.73 H new ATOM 0 HA THR A 67 -10.908 0.522 0.862 1.00 2.16 H new ATOM 0 HB THR A 67 -12.799 -0.950 0.182 1.00 2.99 H new ATOM 0 HG1 THR A 67 -12.834 -1.636 -2.042 1.00 4.29 H new ATOM 0 HG21 THR A 67 -13.729 0.554 -1.552 1.00 3.52 H new ATOM 0 HG22 THR A 67 -12.894 1.480 -0.282 1.00 3.52 H new ATOM 0 HG23 THR A 67 -12.104 1.212 -1.853 1.00 3.52 H new ATOM 1053 N LYS A 68 -9.673 -2.349 -0.211 1.00 1.85 N ATOM 1054 CA LYS A 68 -9.069 -3.624 0.275 1.00 1.48 C ATOM 1055 C LYS A 68 -7.562 -3.432 0.473 1.00 1.15 C ATOM 1056 O LYS A 68 -6.954 -4.070 1.311 1.00 1.05 O ATOM 1057 CB LYS A 68 -9.316 -4.730 -0.757 1.00 2.14 C ATOM 1058 CG LYS A 68 -9.632 -6.045 -0.036 1.00 2.94 C ATOM 1059 CD LYS A 68 -9.276 -7.225 -0.943 1.00 3.81 C ATOM 1060 CE LYS A 68 -7.873 -7.730 -0.601 1.00 5.37 C ATOM 1061 NZ LYS A 68 -7.775 -9.182 -0.920 1.00 6.61 N ATOM 0 H LYS A 68 -9.652 -2.219 -1.223 1.00 1.85 H new ATOM 0 HA LYS A 68 -9.525 -3.906 1.224 1.00 1.48 H new ATOM 0 HB2 LYS A 68 -10.144 -4.454 -1.410 1.00 2.14 H new ATOM 0 HB3 LYS A 68 -8.438 -4.853 -1.391 1.00 2.14 H new ATOM 0 HG2 LYS A 68 -9.068 -6.106 0.895 1.00 2.94 H new ATOM 0 HG3 LYS A 68 -10.689 -6.082 0.228 1.00 2.94 H new ATOM 0 HD2 LYS A 68 -10.003 -8.027 -0.816 1.00 3.81 H new ATOM 0 HD3 LYS A 68 -9.319 -6.919 -1.988 1.00 3.81 H new ATOM 0 HE2 LYS A 68 -7.126 -7.172 -1.166 1.00 5.37 H new ATOM 0 HE3 LYS A 68 -7.663 -7.564 0.456 1.00 5.37 H new ATOM 0 HZ1 LYS A 68 -6.821 -9.525 -0.687 1.00 6.61 H new ATOM 0 HZ2 LYS A 68 -8.478 -9.708 -0.362 1.00 6.61 H new ATOM 0 HZ3 LYS A 68 -7.958 -9.328 -1.933 1.00 6.61 H new ATOM 1075 N ILE A 69 -6.959 -2.554 -0.291 1.00 1.10 N ATOM 1076 CA ILE A 69 -5.493 -2.315 -0.150 1.00 0.83 C ATOM 1077 C ILE A 69 -5.200 -1.766 1.249 1.00 0.79 C ATOM 1078 O ILE A 69 -4.169 -2.047 1.830 1.00 0.70 O ATOM 1079 CB ILE A 69 -5.031 -1.304 -1.209 1.00 0.78 C ATOM 1080 CG1 ILE A 69 -5.373 -1.837 -2.610 1.00 0.89 C ATOM 1081 CG2 ILE A 69 -3.516 -1.098 -1.097 1.00 0.80 C ATOM 1082 CD1 ILE A 69 -6.633 -1.145 -3.139 1.00 2.08 C ATOM 0 H ILE A 69 -7.421 -1.993 -1.006 1.00 1.10 H new ATOM 0 HA ILE A 69 -4.956 -3.253 -0.292 1.00 0.83 H new ATOM 0 HB ILE A 69 -5.539 -0.353 -1.047 1.00 0.78 H new ATOM 0 HG12 ILE A 69 -4.539 -1.661 -3.289 1.00 0.89 H new ATOM 0 HG13 ILE A 69 -5.529 -2.915 -2.570 1.00 0.89 H new ATOM 0 HG21 ILE A 69 -3.190 -0.380 -1.850 1.00 0.80 H new ATOM 0 HG22 ILE A 69 -3.273 -0.719 -0.104 1.00 0.80 H new ATOM 0 HG23 ILE A 69 -3.007 -2.048 -1.257 1.00 0.80 H new ATOM 0 HD11 ILE A 69 -6.869 -1.528 -4.132 1.00 2.08 H new ATOM 0 HD12 ILE A 69 -7.467 -1.344 -2.466 1.00 2.08 H new ATOM 0 HD13 ILE A 69 -6.461 -0.070 -3.196 1.00 2.08 H new ATOM 1094 N ALA A 70 -6.102 -0.987 1.793 1.00 0.92 N ATOM 1095 CA ALA A 70 -5.884 -0.419 3.157 1.00 0.97 C ATOM 1096 C ALA A 70 -5.764 -1.559 4.171 1.00 0.97 C ATOM 1097 O ALA A 70 -5.068 -1.450 5.162 1.00 0.98 O ATOM 1098 CB ALA A 70 -7.066 0.478 3.534 1.00 1.16 C ATOM 0 H ALA A 70 -6.981 -0.720 1.350 1.00 0.92 H new ATOM 0 HA ALA A 70 -4.967 0.170 3.162 1.00 0.97 H new ATOM 0 HB1 ALA A 70 -6.906 0.892 4.530 1.00 1.16 H new ATOM 0 HB2 ALA A 70 -7.151 1.291 2.813 1.00 1.16 H new ATOM 0 HB3 ALA A 70 -7.984 -0.109 3.529 1.00 1.16 H new ATOM 1104 N GLU A 71 -6.433 -2.657 3.919 1.00 1.01 N ATOM 1105 CA GLU A 71 -6.358 -3.815 4.855 1.00 1.05 C ATOM 1106 C GLU A 71 -4.939 -4.385 4.830 1.00 0.91 C ATOM 1107 O GLU A 71 -4.435 -4.865 5.829 1.00 0.95 O ATOM 1108 CB GLU A 71 -7.351 -4.894 4.416 1.00 1.17 C ATOM 1109 CG GLU A 71 -8.671 -4.710 5.167 1.00 1.74 C ATOM 1110 CD GLU A 71 -8.501 -5.168 6.618 1.00 1.89 C ATOM 1111 OE1 GLU A 71 -8.090 -6.299 6.817 1.00 2.71 O ATOM 1112 OE2 GLU A 71 -8.785 -4.379 7.504 1.00 3.01 O ATOM 0 H GLU A 71 -7.028 -2.799 3.103 1.00 1.01 H new ATOM 0 HA GLU A 71 -6.606 -3.489 5.865 1.00 1.05 H new ATOM 0 HB2 GLU A 71 -7.520 -4.831 3.341 1.00 1.17 H new ATOM 0 HB3 GLU A 71 -6.941 -5.884 4.617 1.00 1.17 H new ATOM 0 HG2 GLU A 71 -8.975 -3.664 5.138 1.00 1.74 H new ATOM 0 HG3 GLU A 71 -9.460 -5.285 4.683 1.00 1.74 H new ATOM 1119 N LYS A 72 -4.292 -4.328 3.694 1.00 0.80 N ATOM 1120 CA LYS A 72 -2.901 -4.857 3.590 1.00 0.74 C ATOM 1121 C LYS A 72 -1.947 -3.916 4.327 1.00 0.69 C ATOM 1122 O LYS A 72 -0.947 -4.340 4.878 1.00 0.72 O ATOM 1123 CB LYS A 72 -2.495 -4.945 2.117 1.00 0.78 C ATOM 1124 CG LYS A 72 -1.501 -6.093 1.929 1.00 1.48 C ATOM 1125 CD LYS A 72 -0.579 -5.785 0.748 1.00 2.66 C ATOM 1126 CE LYS A 72 0.472 -6.889 0.620 1.00 3.72 C ATOM 1127 NZ LYS A 72 0.835 -7.066 -0.816 1.00 4.67 N ATOM 0 H LYS A 72 -4.670 -3.936 2.831 1.00 0.80 H new ATOM 0 HA LYS A 72 -2.854 -5.850 4.037 1.00 0.74 H new ATOM 0 HB2 LYS A 72 -3.375 -5.107 1.495 1.00 0.78 H new ATOM 0 HB3 LYS A 72 -2.046 -4.005 1.796 1.00 0.78 H new ATOM 0 HG2 LYS A 72 -0.913 -6.230 2.836 1.00 1.48 H new ATOM 0 HG3 LYS A 72 -2.036 -7.026 1.752 1.00 1.48 H new ATOM 0 HD2 LYS A 72 -1.160 -5.713 -0.171 1.00 2.66 H new ATOM 0 HD3 LYS A 72 -0.093 -4.820 0.894 1.00 2.66 H new ATOM 0 HE2 LYS A 72 1.358 -6.632 1.201 1.00 3.72 H new ATOM 0 HE3 LYS A 72 0.085 -7.823 1.026 1.00 3.72 H new ATOM 0 HZ1 LYS A 72 1.498 -7.861 -0.911 1.00 4.67 H new ATOM 0 HZ2 LYS A 72 -0.023 -7.263 -1.369 1.00 4.67 H new ATOM 0 HZ3 LYS A 72 1.283 -6.197 -1.170 1.00 4.67 H new ATOM 1141 N ILE A 73 -2.255 -2.642 4.349 1.00 0.72 N ATOM 1142 CA ILE A 73 -1.376 -1.667 5.060 1.00 0.77 C ATOM 1143 C ILE A 73 -1.374 -2.009 6.552 1.00 0.81 C ATOM 1144 O ILE A 73 -0.344 -2.005 7.202 1.00 0.87 O ATOM 1145 CB ILE A 73 -1.903 -0.240 4.855 1.00 0.88 C ATOM 1146 CG1 ILE A 73 -2.109 0.042 3.355 1.00 1.02 C ATOM 1147 CG2 ILE A 73 -0.901 0.767 5.429 1.00 0.95 C ATOM 1148 CD1 ILE A 73 -0.795 -0.151 2.588 1.00 0.94 C ATOM 0 H ILE A 73 -3.079 -2.237 3.904 1.00 0.72 H new ATOM 0 HA ILE A 73 -0.363 -1.725 4.663 1.00 0.77 H new ATOM 0 HB ILE A 73 -2.858 -0.141 5.370 1.00 0.88 H new ATOM 0 HG12 ILE A 73 -2.872 -0.625 2.955 1.00 1.02 H new ATOM 0 HG13 ILE A 73 -2.472 1.061 3.217 1.00 1.02 H new ATOM 0 HG21 ILE A 73 -1.278 1.779 5.282 1.00 0.95 H new ATOM 0 HG22 ILE A 73 -0.768 0.581 6.495 1.00 0.95 H new ATOM 0 HG23 ILE A 73 0.056 0.659 4.919 1.00 0.95 H new ATOM 0 HD11 ILE A 73 -0.958 0.052 1.530 1.00 0.94 H new ATOM 0 HD12 ILE A 73 -0.042 0.535 2.977 1.00 0.94 H new ATOM 0 HD13 ILE A 73 -0.449 -1.177 2.711 1.00 0.94 H new ATOM 1160 N ASP A 74 -2.526 -2.328 7.087 1.00 0.88 N ATOM 1161 CA ASP A 74 -2.610 -2.696 8.527 1.00 0.99 C ATOM 1162 C ASP A 74 -1.875 -4.020 8.746 1.00 0.89 C ATOM 1163 O ASP A 74 -1.368 -4.287 9.818 1.00 0.97 O ATOM 1164 CB ASP A 74 -4.079 -2.852 8.930 1.00 1.11 C ATOM 1165 CG ASP A 74 -4.683 -1.475 9.206 1.00 1.95 C ATOM 1166 OD1 ASP A 74 -4.588 -0.623 8.338 1.00 3.09 O ATOM 1167 OD2 ASP A 74 -5.231 -1.295 10.282 1.00 2.62 O ATOM 0 H ASP A 74 -3.413 -2.348 6.584 1.00 0.88 H new ATOM 0 HA ASP A 74 -2.152 -1.916 9.135 1.00 0.99 H new ATOM 0 HB2 ASP A 74 -4.634 -3.351 8.135 1.00 1.11 H new ATOM 0 HB3 ASP A 74 -4.159 -3.480 9.817 1.00 1.11 H new ATOM 1172 N GLU A 75 -1.805 -4.851 7.728 1.00 0.80 N ATOM 1173 CA GLU A 75 -1.093 -6.158 7.865 1.00 0.82 C ATOM 1174 C GLU A 75 0.370 -5.896 8.225 1.00 0.89 C ATOM 1175 O GLU A 75 0.944 -6.573 9.057 1.00 0.99 O ATOM 1176 CB GLU A 75 -1.165 -6.922 6.542 1.00 0.84 C ATOM 1177 CG GLU A 75 -1.053 -8.422 6.814 1.00 1.25 C ATOM 1178 CD GLU A 75 -2.441 -8.994 7.106 1.00 1.83 C ATOM 1179 OE1 GLU A 75 -3.174 -9.232 6.159 1.00 2.52 O ATOM 1180 OE2 GLU A 75 -2.750 -9.182 8.271 1.00 2.99 O ATOM 0 H GLU A 75 -2.212 -4.676 6.809 1.00 0.80 H new ATOM 0 HA GLU A 75 -1.564 -6.752 8.649 1.00 0.82 H new ATOM 0 HB2 GLU A 75 -2.104 -6.703 6.034 1.00 0.84 H new ATOM 0 HB3 GLU A 75 -0.361 -6.600 5.880 1.00 0.84 H new ATOM 0 HG2 GLU A 75 -0.614 -8.926 5.953 1.00 1.25 H new ATOM 0 HG3 GLU A 75 -0.389 -8.600 7.660 1.00 1.25 H new ATOM 1187 N PHE A 76 0.970 -4.901 7.616 1.00 0.91 N ATOM 1188 CA PHE A 76 2.392 -4.571 7.932 1.00 1.11 C ATOM 1189 C PHE A 76 2.491 -4.169 9.396 1.00 1.18 C ATOM 1190 O PHE A 76 3.318 -4.662 10.138 1.00 1.32 O ATOM 1191 CB PHE A 76 2.868 -3.397 7.068 1.00 1.42 C ATOM 1192 CG PHE A 76 2.549 -3.645 5.609 1.00 1.12 C ATOM 1193 CD1 PHE A 76 2.866 -4.871 5.012 1.00 1.63 C ATOM 1194 CD2 PHE A 76 1.944 -2.635 4.853 1.00 2.35 C ATOM 1195 CE1 PHE A 76 2.574 -5.087 3.660 1.00 1.97 C ATOM 1196 CE2 PHE A 76 1.654 -2.849 3.501 1.00 2.37 C ATOM 1197 CZ PHE A 76 1.969 -4.076 2.904 1.00 1.60 C ATOM 0 H PHE A 76 0.534 -4.304 6.913 1.00 0.91 H new ATOM 0 HA PHE A 76 3.014 -5.443 7.730 1.00 1.11 H new ATOM 0 HB2 PHE A 76 2.388 -2.476 7.399 1.00 1.42 H new ATOM 0 HB3 PHE A 76 3.942 -3.259 7.193 1.00 1.42 H new ATOM 0 HD1 PHE A 76 3.336 -5.650 5.594 1.00 1.63 H new ATOM 0 HD2 PHE A 76 1.701 -1.689 5.314 1.00 2.35 H new ATOM 0 HE1 PHE A 76 2.816 -6.034 3.200 1.00 1.97 H new ATOM 0 HE2 PHE A 76 1.188 -2.068 2.918 1.00 2.37 H new ATOM 0 HZ PHE A 76 1.745 -4.242 1.861 1.00 1.60 H new ATOM 1207 N LEU A 77 1.660 -3.256 9.798 1.00 1.22 N ATOM 1208 CA LEU A 77 1.686 -2.768 11.203 1.00 1.47 C ATOM 1209 C LEU A 77 0.696 -3.558 12.067 1.00 1.54 C ATOM 1210 O LEU A 77 0.235 -3.075 13.085 1.00 1.94 O ATOM 1211 CB LEU A 77 1.329 -1.281 11.204 1.00 1.62 C ATOM 1212 CG LEU A 77 2.225 -0.543 10.195 1.00 1.56 C ATOM 1213 CD1 LEU A 77 1.418 0.533 9.478 1.00 2.30 C ATOM 1214 CD2 LEU A 77 3.401 0.093 10.930 1.00 2.64 C ATOM 0 H LEU A 77 0.953 -2.820 9.206 1.00 1.22 H new ATOM 0 HA LEU A 77 2.681 -2.911 11.625 1.00 1.47 H new ATOM 0 HB2 LEU A 77 0.279 -1.147 10.942 1.00 1.62 H new ATOM 0 HB3 LEU A 77 1.464 -0.863 12.202 1.00 1.62 H new ATOM 0 HG LEU A 77 2.602 -1.253 9.458 1.00 1.56 H new ATOM 0 HD11 LEU A 77 2.058 1.053 8.765 1.00 2.30 H new ATOM 0 HD12 LEU A 77 0.585 0.071 8.949 1.00 2.30 H new ATOM 0 HD13 LEU A 77 1.034 1.246 10.207 1.00 2.30 H new ATOM 0 HD21 LEU A 77 4.037 0.616 10.216 1.00 2.64 H new ATOM 0 HD22 LEU A 77 3.028 0.801 11.670 1.00 2.64 H new ATOM 0 HD23 LEU A 77 3.980 -0.683 11.430 1.00 2.64 H new ATOM 1226 N ALA A 78 0.368 -4.766 11.677 1.00 1.29 N ATOM 1227 CA ALA A 78 -0.589 -5.583 12.479 1.00 1.47 C ATOM 1228 C ALA A 78 0.168 -6.289 13.606 1.00 1.70 C ATOM 1229 O ALA A 78 -0.303 -6.369 14.726 1.00 2.16 O ATOM 1230 CB ALA A 78 -1.249 -6.628 11.577 1.00 1.41 C ATOM 0 H ALA A 78 0.724 -5.220 10.836 1.00 1.29 H new ATOM 0 HA ALA A 78 -1.355 -4.934 12.904 1.00 1.47 H new ATOM 0 HB1 ALA A 78 -1.948 -7.225 12.163 1.00 1.41 H new ATOM 0 HB2 ALA A 78 -1.786 -6.127 10.772 1.00 1.41 H new ATOM 0 HB3 ALA A 78 -0.484 -7.278 11.153 1.00 1.41 H new