USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 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 32:sc= 0.521 USER MOD Single : A 23 HIS : no HE2:sc= -1.09 K(o=-1.1,f=-2.3) USER MOD Single : A 24 ASN : amide:sc= -0.0109 X(o=-0.011,f=-0.044) USER MOD Single : A 28 SER OG : rot 180:sc= 0.00902 USER MOD Single : A 31 LYS NZ :NH3+ -162:sc= -0.0091 (180deg=-0.175) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 40 THR OG1 : rot -83:sc= -0.0446 USER MOD Single : A 46 LYS NZ :NH3+ 147:sc= -0.25 (180deg=-0.929) USER MOD Single : A 47 HIS : no HD1:sc= -0.301 X(o=-0.3,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.600 0.407 -1.517 1.00 0.80 N ATOM 181 CA SER A 13 5.126 -0.796 -2.227 1.00 0.90 C ATOM 182 C SER A 13 4.835 -0.678 -3.753 1.00 0.68 C ATOM 183 O SER A 13 3.756 -0.271 -4.130 1.00 0.51 O ATOM 184 CB SER A 13 4.423 -2.036 -1.677 1.00 1.02 C ATOM 185 OG SER A 13 4.529 -1.899 -0.268 1.00 1.66 O ATOM 0 HA SER A 13 6.202 -0.871 -2.072 1.00 0.90 H new ATOM 0 HB2 SER A 13 3.382 -2.078 -1.996 1.00 1.02 H new ATOM 0 HB3 SER A 13 4.900 -2.952 -2.025 1.00 1.02 H new ATOM 0 HG SER A 13 4.514 -0.949 -0.030 1.00 1.66 H new ATOM 191 N PRO A 14 5.799 -1.038 -4.610 1.00 0.72 N ATOM 192 CA PRO A 14 5.583 -0.963 -6.065 1.00 0.59 C ATOM 193 C PRO A 14 4.432 -1.885 -6.490 1.00 0.47 C ATOM 194 O PRO A 14 3.819 -1.683 -7.520 1.00 0.49 O ATOM 195 CB PRO A 14 6.896 -1.442 -6.697 1.00 0.71 C ATOM 196 CG PRO A 14 7.836 -1.883 -5.538 1.00 0.91 C ATOM 197 CD PRO A 14 7.137 -1.524 -4.216 1.00 0.92 C ATOM 0 HA PRO A 14 5.318 0.047 -6.378 1.00 0.59 H new ATOM 0 HB2 PRO A 14 6.713 -2.272 -7.380 1.00 0.71 H new ATOM 0 HB3 PRO A 14 7.355 -0.644 -7.281 1.00 0.71 H new ATOM 0 HG2 PRO A 14 8.032 -2.954 -5.590 1.00 0.91 H new ATOM 0 HG3 PRO A 14 8.799 -1.378 -5.612 1.00 0.91 H new ATOM 0 HD2 PRO A 14 7.064 -2.391 -3.560 1.00 0.92 H new ATOM 0 HD3 PRO A 14 7.691 -0.758 -3.672 1.00 0.92 H new ATOM 205 N ALA A 15 4.167 -2.877 -5.686 1.00 0.48 N ATOM 206 CA ALA A 15 3.070 -3.829 -6.029 1.00 0.44 C ATOM 207 C ALA A 15 1.708 -3.256 -5.622 1.00 0.37 C ATOM 208 O ALA A 15 0.679 -3.742 -6.048 1.00 0.47 O ATOM 209 CB ALA A 15 3.308 -5.147 -5.292 1.00 0.65 C ATOM 0 H ALA A 15 4.657 -3.070 -4.813 1.00 0.48 H new ATOM 0 HA ALA A 15 3.068 -3.994 -7.106 1.00 0.44 H new ATOM 0 HB1 ALA A 15 2.511 -5.850 -5.536 1.00 0.65 H new ATOM 0 HB2 ALA A 15 4.267 -5.566 -5.596 1.00 0.65 H new ATOM 0 HB3 ALA A 15 3.316 -4.967 -4.217 1.00 0.65 H new ATOM 215 N ILE A 16 1.728 -2.237 -4.807 1.00 0.46 N ATOM 216 CA ILE A 16 0.435 -1.629 -4.368 1.00 0.41 C ATOM 217 C ILE A 16 -0.493 -1.444 -5.573 1.00 0.31 C ATOM 218 O ILE A 16 -1.698 -1.390 -5.428 1.00 0.29 O ATOM 219 CB ILE A 16 0.711 -0.268 -3.724 1.00 0.44 C ATOM 220 CG1 ILE A 16 -0.589 0.270 -3.115 1.00 0.28 C ATOM 221 CG2 ILE A 16 1.210 0.704 -4.793 1.00 0.53 C ATOM 222 CD1 ILE A 16 -0.323 1.646 -2.499 1.00 0.31 C ATOM 0 H ILE A 16 2.570 -1.802 -4.429 1.00 0.46 H new ATOM 0 HA ILE A 16 -0.046 -2.289 -3.646 1.00 0.41 H new ATOM 0 HB ILE A 16 1.467 -0.373 -2.946 1.00 0.44 H new ATOM 0 HG12 ILE A 16 -1.361 0.344 -3.881 1.00 0.28 H new ATOM 0 HG13 ILE A 16 -0.960 -0.417 -2.354 1.00 0.28 H new ATOM 0 HG21 ILE A 16 1.408 1.675 -4.338 1.00 0.53 H new ATOM 0 HG22 ILE A 16 2.128 0.317 -5.237 1.00 0.53 H new ATOM 0 HG23 ILE A 16 0.451 0.814 -5.568 1.00 0.53 H new ATOM 0 HD11 ILE A 16 -1.244 2.034 -2.064 1.00 0.31 H new ATOM 0 HD12 ILE A 16 0.436 1.556 -1.722 1.00 0.31 H new ATOM 0 HD13 ILE A 16 0.029 2.329 -3.272 1.00 0.31 H new ATOM 234 N ARG A 17 0.090 -1.354 -6.735 1.00 0.27 N ATOM 235 CA ARG A 17 -0.742 -1.172 -7.961 1.00 0.18 C ATOM 236 C ARG A 17 -1.421 -2.493 -8.342 1.00 0.13 C ATOM 237 O ARG A 17 -2.633 -2.591 -8.350 1.00 0.41 O ATOM 238 CB ARG A 17 0.156 -0.711 -9.109 1.00 0.26 C ATOM 239 CG ARG A 17 0.755 0.652 -8.759 1.00 0.47 C ATOM 240 CD ARG A 17 2.023 0.871 -9.587 1.00 1.54 C ATOM 241 NE ARG A 17 2.596 2.205 -9.251 1.00 2.04 N ATOM 242 CZ ARG A 17 3.179 2.379 -8.097 1.00 3.33 C ATOM 243 NH1 ARG A 17 2.448 2.682 -7.060 1.00 3.99 N ATOM 244 NH2 ARG A 17 4.475 2.243 -8.018 1.00 4.46 N ATOM 0 H ARG A 17 1.097 -1.398 -6.891 1.00 0.27 H new ATOM 0 HA ARG A 17 -1.511 -0.425 -7.766 1.00 0.18 H new ATOM 0 HB2 ARG A 17 0.950 -1.438 -9.281 1.00 0.26 H new ATOM 0 HB3 ARG A 17 -0.419 -0.643 -10.032 1.00 0.26 H new ATOM 0 HG2 ARG A 17 0.033 1.443 -8.961 1.00 0.47 H new ATOM 0 HG3 ARG A 17 0.988 0.698 -7.695 1.00 0.47 H new ATOM 0 HD2 ARG A 17 2.749 0.086 -9.378 1.00 1.54 H new ATOM 0 HD3 ARG A 17 1.792 0.817 -10.651 1.00 1.54 H new ATOM 0 HE ARG A 17 2.533 2.975 -9.917 1.00 2.04 H new ATOM 0 HH11 ARG A 17 1.438 2.779 -7.159 1.00 3.99 H new ATOM 0 HH12 ARG A 17 2.887 2.822 -6.150 1.00 3.99 H new ATOM 0 HH21 ARG A 17 5.014 2.005 -8.850 1.00 4.46 H new ATOM 0 HH22 ARG A 17 4.948 2.375 -7.124 1.00 4.46 H new ATOM 258 N ARG A 18 -0.625 -3.479 -8.650 1.00 0.29 N ATOM 259 CA ARG A 18 -1.208 -4.799 -9.034 1.00 0.34 C ATOM 260 C ARG A 18 -1.913 -5.439 -7.833 1.00 0.28 C ATOM 261 O ARG A 18 -2.652 -6.392 -7.980 1.00 0.51 O ATOM 262 CB ARG A 18 -0.089 -5.718 -9.516 1.00 0.51 C ATOM 263 CG ARG A 18 0.409 -5.230 -10.878 1.00 0.76 C ATOM 264 CD ARG A 18 1.805 -5.802 -11.136 1.00 0.63 C ATOM 265 NE ARG A 18 1.893 -7.157 -10.523 1.00 1.74 N ATOM 266 CZ ARG A 18 2.997 -7.842 -10.641 1.00 2.34 C ATOM 267 NH1 ARG A 18 3.936 -7.394 -11.428 1.00 2.13 N ATOM 268 NH2 ARG A 18 3.124 -8.954 -9.968 1.00 3.46 N ATOM 0 H ARG A 18 0.394 -3.431 -8.653 1.00 0.29 H new ATOM 0 HA ARG A 18 -1.937 -4.650 -9.830 1.00 0.34 H new ATOM 0 HB2 ARG A 18 0.730 -5.723 -8.796 1.00 0.51 H new ATOM 0 HB3 ARG A 18 -0.452 -6.743 -9.594 1.00 0.51 H new ATOM 0 HG2 ARG A 18 -0.277 -5.545 -11.664 1.00 0.76 H new ATOM 0 HG3 ARG A 18 0.439 -4.141 -10.899 1.00 0.76 H new ATOM 0 HD2 ARG A 18 1.996 -5.860 -12.208 1.00 0.63 H new ATOM 0 HD3 ARG A 18 2.565 -5.146 -10.712 1.00 0.63 H new ATOM 0 HE ARG A 18 1.098 -7.545 -10.016 1.00 1.74 H new ATOM 0 HH11 ARG A 18 3.800 -6.522 -11.939 1.00 2.13 H new ATOM 0 HH12 ARG A 18 4.806 -7.916 -11.533 1.00 2.13 H new ATOM 0 HH21 ARG A 18 2.367 -9.273 -9.363 1.00 3.46 H new ATOM 0 HH22 ARG A 18 3.980 -9.503 -10.047 1.00 3.46 H new ATOM 282 N LEU A 19 -1.669 -4.901 -6.670 1.00 0.29 N ATOM 283 CA LEU A 19 -2.317 -5.468 -5.451 1.00 0.32 C ATOM 284 C LEU A 19 -3.843 -5.386 -5.575 1.00 0.23 C ATOM 285 O LEU A 19 -4.561 -6.118 -4.923 1.00 0.40 O ATOM 286 CB LEU A 19 -1.862 -4.675 -4.226 1.00 0.49 C ATOM 287 CG LEU A 19 -1.985 -5.559 -2.983 1.00 0.78 C ATOM 288 CD1 LEU A 19 -0.671 -6.313 -2.769 1.00 0.95 C ATOM 289 CD2 LEU A 19 -2.267 -4.678 -1.765 1.00 1.01 C ATOM 0 H LEU A 19 -1.056 -4.102 -6.510 1.00 0.29 H new ATOM 0 HA LEU A 19 -2.028 -6.514 -5.345 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -0.831 -4.346 -4.353 1.00 0.49 H new ATOM 0 HB3 LEU A 19 -2.471 -3.778 -4.111 1.00 0.49 H new ATOM 0 HG LEU A 19 -2.799 -6.272 -3.117 1.00 0.78 H new ATOM 0 HD11 LEU A 19 -0.754 -6.944 -1.884 1.00 0.95 H new ATOM 0 HD12 LEU A 19 -0.462 -6.934 -3.640 1.00 0.95 H new ATOM 0 HD13 LEU A 19 0.140 -5.598 -2.630 1.00 0.95 H new ATOM 0 HD21 LEU A 19 -2.356 -5.303 -0.876 1.00 1.01 H new ATOM 0 HD22 LEU A 19 -1.449 -3.970 -1.631 1.00 1.01 H new ATOM 0 HD23 LEU A 19 -3.198 -4.132 -1.919 1.00 1.01 H new ATOM 301 N LEU A 20 -4.303 -4.495 -6.410 1.00 0.33 N ATOM 302 CA LEU A 20 -5.778 -4.352 -6.588 1.00 0.23 C ATOM 303 C LEU A 20 -6.321 -5.505 -7.439 1.00 0.26 C ATOM 304 O LEU A 20 -7.231 -6.201 -7.036 1.00 0.70 O ATOM 305 CB LEU A 20 -6.071 -3.025 -7.286 1.00 0.38 C ATOM 306 CG LEU A 20 -5.759 -1.875 -6.328 1.00 0.68 C ATOM 307 CD1 LEU A 20 -5.226 -0.684 -7.127 1.00 1.04 C ATOM 308 CD2 LEU A 20 -7.042 -1.461 -5.604 1.00 0.79 C ATOM 0 H LEU A 20 -3.730 -3.866 -6.972 1.00 0.33 H new ATOM 0 HA LEU A 20 -6.262 -4.374 -5.611 1.00 0.23 H new ATOM 0 HB2 LEU A 20 -5.469 -2.935 -8.190 1.00 0.38 H new ATOM 0 HB3 LEU A 20 -7.116 -2.985 -7.594 1.00 0.38 H new ATOM 0 HG LEU A 20 -5.012 -2.194 -5.601 1.00 0.68 H new ATOM 0 HD11 LEU A 20 -5.002 0.139 -6.448 1.00 1.04 H new ATOM 0 HD12 LEU A 20 -4.318 -0.977 -7.654 1.00 1.04 H new ATOM 0 HD13 LEU A 20 -5.978 -0.364 -7.849 1.00 1.04 H new ATOM 0 HD21 LEU A 20 -6.825 -0.641 -4.919 1.00 0.79 H new ATOM 0 HD22 LEU A 20 -7.784 -1.137 -6.334 1.00 0.79 H new ATOM 0 HD23 LEU A 20 -7.432 -2.309 -5.042 1.00 0.79 H new ATOM 320 N ALA A 21 -5.747 -5.682 -8.598 1.00 0.34 N ATOM 321 CA ALA A 21 -6.218 -6.784 -9.488 1.00 0.56 C ATOM 322 C ALA A 21 -5.868 -8.144 -8.877 1.00 0.46 C ATOM 323 O ALA A 21 -6.673 -9.053 -8.877 1.00 1.05 O ATOM 324 CB ALA A 21 -5.543 -6.649 -10.851 1.00 0.85 C ATOM 0 H ALA A 21 -4.980 -5.118 -8.965 1.00 0.34 H new ATOM 0 HA ALA A 21 -7.300 -6.717 -9.601 1.00 0.56 H new ATOM 0 HB1 ALA A 21 -5.883 -7.451 -11.506 1.00 0.85 H new ATOM 0 HB2 ALA A 21 -5.802 -5.686 -11.292 1.00 0.85 H new ATOM 0 HB3 ALA A 21 -4.462 -6.713 -10.729 1.00 0.85 H new ATOM 330 N GLU A 22 -4.669 -8.254 -8.371 1.00 0.44 N ATOM 331 CA GLU A 22 -4.250 -9.547 -7.756 1.00 0.45 C ATOM 332 C GLU A 22 -5.364 -10.085 -6.852 1.00 0.45 C ATOM 333 O GLU A 22 -5.417 -11.266 -6.566 1.00 0.65 O ATOM 334 CB GLU A 22 -2.986 -9.321 -6.928 1.00 0.56 C ATOM 335 CG GLU A 22 -2.310 -10.668 -6.665 1.00 0.76 C ATOM 336 CD GLU A 22 -1.244 -10.916 -7.734 1.00 1.86 C ATOM 337 OE1 GLU A 22 -0.369 -10.071 -7.832 1.00 2.46 O ATOM 338 OE2 GLU A 22 -1.364 -11.936 -8.391 1.00 2.65 O ATOM 0 H GLU A 22 -3.968 -7.513 -8.356 1.00 0.44 H new ATOM 0 HA GLU A 22 -4.052 -10.274 -8.544 1.00 0.45 H new ATOM 0 HB2 GLU A 22 -2.304 -8.656 -7.457 1.00 0.56 H new ATOM 0 HB3 GLU A 22 -3.237 -8.836 -5.985 1.00 0.56 H new ATOM 0 HG2 GLU A 22 -1.856 -10.673 -5.674 1.00 0.76 H new ATOM 0 HG3 GLU A 22 -3.050 -11.468 -6.680 1.00 0.76 H new ATOM 345 N HIS A 23 -6.227 -9.202 -6.424 1.00 0.48 N ATOM 346 CA HIS A 23 -7.353 -9.633 -5.538 1.00 0.43 C ATOM 347 C HIS A 23 -8.664 -8.990 -6.001 1.00 0.20 C ATOM 348 O HIS A 23 -9.705 -9.210 -5.415 1.00 0.28 O ATOM 349 CB HIS A 23 -7.054 -9.199 -4.105 1.00 0.67 C ATOM 350 CG HIS A 23 -5.592 -9.506 -3.777 1.00 0.91 C ATOM 351 ND1 HIS A 23 -5.053 -10.634 -3.888 1.00 1.14 N ATOM 352 CD2 HIS A 23 -4.595 -8.669 -3.314 1.00 0.98 C ATOM 353 CE1 HIS A 23 -3.830 -10.595 -3.545 1.00 1.33 C ATOM 354 NE2 HIS A 23 -3.449 -9.379 -3.162 1.00 1.23 N ATOM 0 H HIS A 23 -6.203 -8.207 -6.647 1.00 0.48 H new ATOM 0 HA HIS A 23 -7.454 -10.717 -5.586 1.00 0.43 H new ATOM 0 HB2 HIS A 23 -7.249 -8.133 -3.988 1.00 0.67 H new ATOM 0 HB3 HIS A 23 -7.712 -9.721 -3.410 1.00 0.67 H new ATOM 0 HD1 HIS A 23 -5.534 -11.473 -4.212 1.00 1.14 H new ATOM 0 HD2 HIS A 23 -4.710 -7.615 -3.106 1.00 0.98 H new ATOM 0 HE1 HIS A 23 -3.174 -11.452 -3.562 1.00 1.33 H new ATOM 362 N ASN A 24 -8.585 -8.210 -7.044 1.00 0.16 N ATOM 363 CA ASN A 24 -9.818 -7.544 -7.554 1.00 0.33 C ATOM 364 C ASN A 24 -10.545 -6.835 -6.406 1.00 0.57 C ATOM 365 O ASN A 24 -11.308 -7.443 -5.683 1.00 1.08 O ATOM 366 CB ASN A 24 -10.740 -8.597 -8.166 1.00 0.48 C ATOM 367 CG ASN A 24 -9.908 -9.581 -8.990 1.00 0.72 C ATOM 368 OD1 ASN A 24 -9.602 -10.672 -8.551 1.00 1.97 O ATOM 369 ND2 ASN A 24 -9.522 -9.235 -10.188 1.00 0.86 N ATOM 0 H ASN A 24 -7.730 -8.006 -7.561 1.00 0.16 H new ATOM 0 HA ASN A 24 -9.543 -6.807 -8.309 1.00 0.33 H new ATOM 0 HB2 ASN A 24 -11.278 -9.127 -7.380 1.00 0.48 H new ATOM 0 HB3 ASN A 24 -11.489 -8.118 -8.797 1.00 0.48 H new ATOM 0 HD21 ASN A 24 -8.966 -9.879 -10.751 1.00 0.86 H new ATOM 0 HD22 ASN A 24 -9.776 -8.320 -10.561 1.00 0.86 H new ATOM 376 N LEU A 25 -10.286 -5.559 -6.266 1.00 0.51 N ATOM 377 CA LEU A 25 -10.949 -4.783 -5.173 1.00 0.68 C ATOM 378 C LEU A 25 -11.461 -3.445 -5.717 1.00 0.56 C ATOM 379 O LEU A 25 -10.695 -2.633 -6.196 1.00 0.72 O ATOM 380 CB LEU A 25 -9.933 -4.520 -4.058 1.00 0.98 C ATOM 381 CG LEU A 25 -9.515 -5.855 -3.420 1.00 1.47 C ATOM 382 CD1 LEU A 25 -8.407 -5.595 -2.398 1.00 1.72 C ATOM 383 CD2 LEU A 25 -10.715 -6.494 -2.706 1.00 1.50 C ATOM 0 H LEU A 25 -9.649 -5.024 -6.856 1.00 0.51 H new ATOM 0 HA LEU A 25 -11.791 -5.356 -4.783 1.00 0.68 H new ATOM 0 HB2 LEU A 25 -9.059 -4.008 -4.461 1.00 0.98 H new ATOM 0 HB3 LEU A 25 -10.367 -3.864 -3.303 1.00 0.98 H new ATOM 0 HG LEU A 25 -9.158 -6.529 -4.199 1.00 1.47 H new ATOM 0 HD11 LEU A 25 -8.105 -6.537 -1.941 1.00 1.72 H new ATOM 0 HD12 LEU A 25 -7.550 -5.143 -2.897 1.00 1.72 H new ATOM 0 HD13 LEU A 25 -8.775 -4.919 -1.626 1.00 1.72 H new ATOM 0 HD21 LEU A 25 -10.410 -7.439 -2.257 1.00 1.50 H new ATOM 0 HD22 LEU A 25 -11.075 -5.822 -1.927 1.00 1.50 H new ATOM 0 HD23 LEU A 25 -11.513 -6.675 -3.426 1.00 1.50 H new ATOM 395 N ASP A 26 -12.748 -3.247 -5.630 1.00 0.36 N ATOM 396 CA ASP A 26 -13.327 -1.969 -6.138 1.00 0.39 C ATOM 397 C ASP A 26 -13.026 -0.828 -5.162 1.00 0.36 C ATOM 398 O ASP A 26 -13.825 -0.517 -4.300 1.00 0.54 O ATOM 399 CB ASP A 26 -14.840 -2.130 -6.283 1.00 0.61 C ATOM 400 CG ASP A 26 -15.144 -3.457 -6.980 1.00 1.10 C ATOM 401 OD1 ASP A 26 -14.193 -4.037 -7.479 1.00 1.65 O ATOM 402 OD2 ASP A 26 -16.310 -3.816 -6.977 1.00 1.96 O ATOM 0 H ASP A 26 -13.418 -3.906 -5.234 1.00 0.36 H new ATOM 0 HA ASP A 26 -12.883 -1.732 -7.105 1.00 0.39 H new ATOM 0 HB2 ASP A 26 -15.315 -2.104 -5.302 1.00 0.61 H new ATOM 0 HB3 ASP A 26 -15.252 -1.301 -6.859 1.00 0.61 H new ATOM 407 N ALA A 27 -11.877 -0.228 -5.318 1.00 0.35 N ATOM 408 CA ALA A 27 -11.509 0.896 -4.409 1.00 0.34 C ATOM 409 C ALA A 27 -12.586 1.984 -4.452 1.00 0.36 C ATOM 410 O ALA A 27 -12.548 2.931 -3.693 1.00 0.58 O ATOM 411 CB ALA A 27 -10.173 1.484 -4.859 1.00 0.48 C ATOM 0 H ALA A 27 -11.183 -0.464 -6.028 1.00 0.35 H new ATOM 0 HA ALA A 27 -11.427 0.522 -3.389 1.00 0.34 H new ATOM 0 HB1 ALA A 27 -9.897 2.307 -4.199 1.00 0.48 H new ATOM 0 HB2 ALA A 27 -9.404 0.713 -4.819 1.00 0.48 H new ATOM 0 HB3 ALA A 27 -10.264 1.853 -5.881 1.00 0.48 H new ATOM 417 N SER A 28 -13.526 1.821 -5.343 1.00 0.29 N ATOM 418 CA SER A 28 -14.616 2.836 -5.452 1.00 0.36 C ATOM 419 C SER A 28 -15.579 2.707 -4.267 1.00 0.30 C ATOM 420 O SER A 28 -16.188 3.673 -3.853 1.00 0.39 O ATOM 421 CB SER A 28 -15.377 2.608 -6.756 1.00 0.52 C ATOM 422 OG SER A 28 -15.777 1.247 -6.691 1.00 1.11 O ATOM 0 H SER A 28 -13.588 1.038 -5.994 1.00 0.29 H new ATOM 0 HA SER A 28 -14.181 3.836 -5.444 1.00 0.36 H new ATOM 0 HB2 SER A 28 -16.237 3.273 -6.837 1.00 0.52 H new ATOM 0 HB3 SER A 28 -14.746 2.797 -7.624 1.00 0.52 H new ATOM 0 HG SER A 28 -16.280 1.015 -7.499 1.00 1.11 H new ATOM 428 N ALA A 29 -15.696 1.516 -3.748 1.00 0.28 N ATOM 429 CA ALA A 29 -16.615 1.308 -2.591 1.00 0.48 C ATOM 430 C ALA A 29 -15.866 1.534 -1.272 1.00 0.43 C ATOM 431 O ALA A 29 -16.455 1.912 -0.278 1.00 0.53 O ATOM 432 CB ALA A 29 -17.159 -0.119 -2.632 1.00 0.75 C ATOM 0 H ALA A 29 -15.201 0.684 -4.070 1.00 0.28 H new ATOM 0 HA ALA A 29 -17.438 2.020 -2.655 1.00 0.48 H new ATOM 0 HB1 ALA A 29 -17.831 -0.276 -1.789 1.00 0.75 H new ATOM 0 HB2 ALA A 29 -17.703 -0.274 -3.564 1.00 0.75 H new ATOM 0 HB3 ALA A 29 -16.331 -0.826 -2.573 1.00 0.75 H new ATOM 438 N ILE A 30 -14.582 1.297 -1.292 1.00 0.43 N ATOM 439 CA ILE A 30 -13.782 1.494 -0.047 1.00 0.65 C ATOM 440 C ILE A 30 -13.566 2.990 0.208 1.00 0.74 C ATOM 441 O ILE A 30 -13.308 3.747 -0.708 1.00 0.64 O ATOM 442 CB ILE A 30 -12.419 0.805 -0.209 1.00 0.68 C ATOM 443 CG1 ILE A 30 -12.627 -0.676 -0.595 1.00 0.67 C ATOM 444 CG2 ILE A 30 -11.629 0.901 1.108 1.00 0.85 C ATOM 445 CD1 ILE A 30 -13.551 -1.369 0.419 1.00 0.84 C ATOM 0 H ILE A 30 -14.056 0.979 -2.106 1.00 0.43 H new ATOM 0 HA ILE A 30 -14.320 1.062 0.797 1.00 0.65 H new ATOM 0 HB ILE A 30 -11.855 1.302 -0.998 1.00 0.68 H new ATOM 0 HG12 ILE A 30 -13.059 -0.741 -1.594 1.00 0.67 H new ATOM 0 HG13 ILE A 30 -11.665 -1.188 -0.630 1.00 0.67 H new ATOM 0 HG21 ILE A 30 -10.663 0.411 0.989 1.00 0.85 H new ATOM 0 HG22 ILE A 30 -11.475 1.949 1.365 1.00 0.85 H new ATOM 0 HG23 ILE A 30 -12.189 0.411 1.905 1.00 0.85 H new ATOM 0 HD11 ILE A 30 -13.688 -2.412 0.133 1.00 0.84 H new ATOM 0 HD12 ILE A 30 -13.103 -1.321 1.412 1.00 0.84 H new ATOM 0 HD13 ILE A 30 -14.518 -0.867 0.432 1.00 0.84 H new ATOM 457 N LYS A 31 -13.675 3.381 1.447 1.00 1.00 N ATOM 458 CA LYS A 31 -13.480 4.821 1.780 1.00 1.16 C ATOM 459 C LYS A 31 -12.034 5.239 1.496 1.00 0.85 C ATOM 460 O LYS A 31 -11.103 4.567 1.896 1.00 0.84 O ATOM 461 CB LYS A 31 -13.791 5.035 3.261 1.00 1.50 C ATOM 462 CG LYS A 31 -13.287 3.829 4.058 1.00 3.07 C ATOM 463 CD LYS A 31 -13.099 4.237 5.520 1.00 3.94 C ATOM 464 CE LYS A 31 -12.959 2.978 6.378 1.00 5.51 C ATOM 465 NZ LYS A 31 -14.284 2.323 6.562 1.00 5.73 N ATOM 0 H LYS A 31 -13.889 2.773 2.237 1.00 1.00 H new ATOM 0 HA LYS A 31 -14.147 5.426 1.167 1.00 1.16 H new ATOM 0 HB2 LYS A 31 -13.313 5.948 3.618 1.00 1.50 H new ATOM 0 HB3 LYS A 31 -14.864 5.160 3.406 1.00 1.50 H new ATOM 0 HG2 LYS A 31 -13.999 3.007 3.986 1.00 3.07 H new ATOM 0 HG3 LYS A 31 -12.344 3.472 3.643 1.00 3.07 H new ATOM 0 HD2 LYS A 31 -12.213 4.863 5.624 1.00 3.94 H new ATOM 0 HD3 LYS A 31 -13.950 4.829 5.857 1.00 3.94 H new ATOM 0 HE2 LYS A 31 -12.266 2.283 5.904 1.00 5.51 H new ATOM 0 HE3 LYS A 31 -12.537 3.237 7.349 1.00 5.51 H new ATOM 0 HZ1 LYS A 31 -14.239 1.669 7.370 1.00 5.73 H new ATOM 0 HZ2 LYS A 31 -15.007 3.048 6.743 1.00 5.73 H new ATOM 0 HZ3 LYS A 31 -14.532 1.794 5.702 1.00 5.73 H new ATOM 479 N GLY A 32 -11.884 6.344 0.808 1.00 0.92 N ATOM 480 CA GLY A 32 -10.511 6.838 0.479 1.00 0.77 C ATOM 481 C GLY A 32 -10.346 8.288 0.936 1.00 0.70 C ATOM 482 O GLY A 32 -10.265 9.193 0.129 1.00 0.74 O ATOM 0 H GLY A 32 -12.649 6.923 0.461 1.00 0.92 H new ATOM 0 HA2 GLY A 32 -9.765 6.209 0.965 1.00 0.77 H new ATOM 0 HA3 GLY A 32 -10.339 6.766 -0.595 1.00 0.77 H new ATOM 486 N THR A 33 -10.300 8.480 2.227 1.00 1.10 N ATOM 487 CA THR A 33 -10.143 9.867 2.757 1.00 1.14 C ATOM 488 C THR A 33 -8.781 10.440 2.348 1.00 1.30 C ATOM 489 O THR A 33 -8.708 11.459 1.693 1.00 2.26 O ATOM 490 CB THR A 33 -10.247 9.834 4.283 1.00 1.05 C ATOM 491 OG1 THR A 33 -9.744 8.554 4.654 1.00 1.08 O ATOM 492 CG2 THR A 33 -11.702 9.846 4.745 1.00 1.48 C ATOM 0 H THR A 33 -10.363 7.746 2.932 1.00 1.10 H new ATOM 0 HA THR A 33 -10.928 10.500 2.344 1.00 1.14 H new ATOM 0 HB THR A 33 -9.724 10.689 4.710 1.00 1.05 H new ATOM 0 HG1 THR A 33 -9.778 8.459 5.629 1.00 1.08 H new ATOM 0 HG21 THR A 33 -11.738 9.822 5.834 1.00 1.48 H new ATOM 0 HG22 THR A 33 -12.190 10.752 4.386 1.00 1.48 H new ATOM 0 HG23 THR A 33 -12.218 8.973 4.345 1.00 1.48 H new ATOM 500 N GLY A 34 -7.734 9.771 2.744 1.00 0.89 N ATOM 501 CA GLY A 34 -6.372 10.264 2.388 1.00 0.83 C ATOM 502 C GLY A 34 -6.274 11.772 2.615 1.00 0.80 C ATOM 503 O GLY A 34 -7.049 12.343 3.358 1.00 0.99 O ATOM 0 H GLY A 34 -7.760 8.912 3.294 1.00 0.89 H new ATOM 0 HA2 GLY A 34 -5.623 9.750 2.991 1.00 0.83 H new ATOM 0 HA3 GLY A 34 -6.156 10.032 1.345 1.00 0.83 H new ATOM 507 N VAL A 35 -5.321 12.388 1.972 1.00 1.01 N ATOM 508 CA VAL A 35 -5.157 13.862 2.139 1.00 0.95 C ATOM 509 C VAL A 35 -6.509 14.564 1.980 1.00 1.74 C ATOM 510 O VAL A 35 -6.708 15.655 2.477 1.00 2.77 O ATOM 511 CB VAL A 35 -4.185 14.382 1.080 1.00 1.82 C ATOM 512 CG1 VAL A 35 -3.662 15.754 1.506 1.00 1.29 C ATOM 513 CG2 VAL A 35 -3.009 13.412 0.954 1.00 2.55 C ATOM 0 H VAL A 35 -4.654 11.941 1.343 1.00 1.01 H new ATOM 0 HA VAL A 35 -4.766 14.069 3.135 1.00 0.95 H new ATOM 0 HB VAL A 35 -4.697 14.465 0.121 1.00 1.82 H new ATOM 0 HG11 VAL A 35 -2.968 16.129 0.753 1.00 1.29 H new ATOM 0 HG12 VAL A 35 -4.498 16.447 1.606 1.00 1.29 H new ATOM 0 HG13 VAL A 35 -3.147 15.666 2.463 1.00 1.29 H new ATOM 0 HG21 VAL A 35 -2.313 13.779 0.199 1.00 2.55 H new ATOM 0 HG22 VAL A 35 -2.497 13.335 1.913 1.00 2.55 H new ATOM 0 HG23 VAL A 35 -3.378 12.429 0.660 1.00 2.55 H new ATOM 523 N GLY A 36 -7.411 13.923 1.288 1.00 1.77 N ATOM 524 CA GLY A 36 -8.754 14.537 1.089 1.00 2.65 C ATOM 525 C GLY A 36 -9.399 14.017 -0.199 1.00 2.12 C ATOM 526 O GLY A 36 -10.111 14.736 -0.871 1.00 2.42 O ATOM 0 H GLY A 36 -7.278 13.009 0.855 1.00 1.77 H new ATOM 0 HA2 GLY A 36 -9.394 14.308 1.941 1.00 2.65 H new ATOM 0 HA3 GLY A 36 -8.661 15.622 1.043 1.00 2.65 H new ATOM 530 N GLY A 37 -9.136 12.777 -0.516 1.00 1.60 N ATOM 531 CA GLY A 37 -9.729 12.197 -1.755 1.00 1.54 C ATOM 532 C GLY A 37 -8.746 11.228 -2.415 1.00 1.25 C ATOM 533 O GLY A 37 -9.089 10.535 -3.353 1.00 1.21 O ATOM 0 H GLY A 37 -8.542 12.147 0.023 1.00 1.60 H new ATOM 0 HA2 GLY A 37 -10.655 11.676 -1.513 1.00 1.54 H new ATOM 0 HA3 GLY A 37 -9.985 12.996 -2.451 1.00 1.54 H new ATOM 537 N ARG A 38 -7.543 11.199 -1.913 1.00 1.13 N ATOM 538 CA ARG A 38 -6.525 10.280 -2.502 1.00 0.90 C ATOM 539 C ARG A 38 -6.584 8.911 -1.816 1.00 0.79 C ATOM 540 O ARG A 38 -6.676 8.823 -0.608 1.00 0.83 O ATOM 541 CB ARG A 38 -5.135 10.885 -2.311 1.00 0.98 C ATOM 542 CG ARG A 38 -5.200 12.387 -2.598 1.00 2.10 C ATOM 543 CD ARG A 38 -5.854 12.610 -3.963 1.00 3.37 C ATOM 544 NE ARG A 38 -5.569 14.000 -4.414 1.00 4.45 N ATOM 545 CZ ARG A 38 -6.271 14.515 -5.386 1.00 5.67 C ATOM 546 NH1 ARG A 38 -7.552 14.274 -5.435 1.00 6.63 N ATOM 547 NH2 ARG A 38 -5.668 15.254 -6.277 1.00 6.08 N ATOM 0 H ARG A 38 -7.221 11.765 -1.128 1.00 1.13 H new ATOM 0 HA ARG A 38 -6.733 10.150 -3.564 1.00 0.90 H new ATOM 0 HB2 ARG A 38 -4.786 10.711 -1.293 1.00 0.98 H new ATOM 0 HB3 ARG A 38 -4.421 10.405 -2.980 1.00 0.98 H new ATOM 0 HG2 ARG A 38 -5.772 12.894 -1.820 1.00 2.10 H new ATOM 0 HG3 ARG A 38 -4.198 12.815 -2.587 1.00 2.10 H new ATOM 0 HD2 ARG A 38 -5.468 11.892 -4.687 1.00 3.37 H new ATOM 0 HD3 ARG A 38 -6.930 12.449 -3.896 1.00 3.37 H new ATOM 0 HE ARG A 38 -4.832 14.545 -3.967 1.00 4.45 H new ATOM 0 HH11 ARG A 38 -7.989 13.691 -4.721 1.00 6.63 H new ATOM 0 HH12 ARG A 38 -8.117 14.668 -6.187 1.00 6.63 H new ATOM 0 HH21 ARG A 38 -4.664 15.421 -6.207 1.00 6.08 H new ATOM 0 HH22 ARG A 38 -6.201 15.665 -7.044 1.00 6.08 H new ATOM 561 N LEU A 39 -6.530 7.873 -2.605 1.00 0.66 N ATOM 562 CA LEU A 39 -6.581 6.502 -2.016 1.00 0.55 C ATOM 563 C LEU A 39 -5.217 6.128 -1.427 1.00 0.60 C ATOM 564 O LEU A 39 -4.188 6.476 -1.974 1.00 0.93 O ATOM 565 CB LEU A 39 -6.954 5.503 -3.111 1.00 0.40 C ATOM 566 CG LEU A 39 -7.335 4.168 -2.466 1.00 0.44 C ATOM 567 CD1 LEU A 39 -8.841 4.150 -2.201 1.00 1.14 C ATOM 568 CD2 LEU A 39 -6.978 3.026 -3.420 1.00 0.50 C ATOM 0 H LEU A 39 -6.454 7.912 -3.621 1.00 0.66 H new ATOM 0 HA LEU A 39 -7.326 6.480 -1.221 1.00 0.55 H new ATOM 0 HB2 LEU A 39 -7.787 5.886 -3.701 1.00 0.40 H new ATOM 0 HB3 LEU A 39 -6.116 5.364 -3.794 1.00 0.40 H new ATOM 0 HG LEU A 39 -6.794 4.045 -1.528 1.00 0.44 H new ATOM 0 HD11 LEU A 39 -9.118 3.201 -1.742 1.00 1.14 H new ATOM 0 HD12 LEU A 39 -9.102 4.968 -1.530 1.00 1.14 H new ATOM 0 HD13 LEU A 39 -9.378 4.268 -3.142 1.00 1.14 H new ATOM 0 HD21 LEU A 39 -7.248 2.073 -2.964 1.00 0.50 H new ATOM 0 HD22 LEU A 39 -7.525 3.149 -4.355 1.00 0.50 H new ATOM 0 HD23 LEU A 39 -5.907 3.041 -3.621 1.00 0.50 H new ATOM 580 N THR A 40 -5.243 5.428 -0.320 1.00 0.48 N ATOM 581 CA THR A 40 -3.962 5.013 0.333 1.00 0.48 C ATOM 582 C THR A 40 -3.977 3.507 0.610 1.00 0.41 C ATOM 583 O THR A 40 -4.869 2.803 0.177 1.00 0.36 O ATOM 584 CB THR A 40 -3.804 5.773 1.653 1.00 0.62 C ATOM 585 OG1 THR A 40 -4.977 5.455 2.396 1.00 0.89 O ATOM 586 CG2 THR A 40 -3.859 7.284 1.439 1.00 0.58 C ATOM 0 H THR A 40 -6.092 5.127 0.159 1.00 0.48 H new ATOM 0 HA THR A 40 -3.128 5.242 -0.330 1.00 0.48 H new ATOM 0 HB THR A 40 -2.858 5.508 2.125 1.00 0.62 H new ATOM 0 HG1 THR A 40 -5.712 6.038 2.112 1.00 0.89 H new ATOM 0 HG21 THR A 40 -3.744 7.792 2.397 1.00 0.58 H new ATOM 0 HG22 THR A 40 -3.054 7.586 0.769 1.00 0.58 H new ATOM 0 HG23 THR A 40 -4.819 7.554 0.998 1.00 0.58 H new ATOM 594 N ARG A 41 -2.989 3.045 1.326 1.00 0.41 N ATOM 595 CA ARG A 41 -2.932 1.587 1.637 1.00 0.37 C ATOM 596 C ARG A 41 -3.619 1.304 2.977 1.00 0.36 C ATOM 597 O ARG A 41 -4.169 0.241 3.181 1.00 0.38 O ATOM 598 CB ARG A 41 -1.470 1.149 1.714 1.00 0.42 C ATOM 599 CG ARG A 41 -1.395 -0.374 1.590 1.00 0.39 C ATOM 600 CD ARG A 41 -0.178 -0.883 2.367 1.00 0.50 C ATOM 601 NE ARG A 41 -0.397 -0.643 3.821 1.00 2.03 N ATOM 602 CZ ARG A 41 0.420 -1.173 4.690 1.00 2.28 C ATOM 603 NH1 ARG A 41 1.565 -1.642 4.273 1.00 1.59 N ATOM 604 NH2 ARG A 41 0.065 -1.219 5.944 1.00 3.38 N ATOM 0 H ARG A 41 -2.226 3.606 1.706 1.00 0.41 H new ATOM 0 HA ARG A 41 -3.447 1.033 0.852 1.00 0.37 H new ATOM 0 HB2 ARG A 41 -0.894 1.620 0.917 1.00 0.42 H new ATOM 0 HB3 ARG A 41 -1.030 1.471 2.658 1.00 0.42 H new ATOM 0 HG2 ARG A 41 -2.306 -0.828 1.980 1.00 0.39 H new ATOM 0 HG3 ARG A 41 -1.319 -0.662 0.542 1.00 0.39 H new ATOM 0 HD2 ARG A 41 -0.029 -1.946 2.179 1.00 0.50 H new ATOM 0 HD3 ARG A 41 0.724 -0.371 2.032 1.00 0.50 H new ATOM 0 HE ARG A 41 -1.179 -0.069 4.135 1.00 2.03 H new ATOM 0 HH11 ARG A 41 1.807 -1.590 3.284 1.00 1.59 H new ATOM 0 HH12 ARG A 41 2.217 -2.060 4.937 1.00 1.59 H new ATOM 0 HH21 ARG A 41 -0.839 -0.844 6.232 1.00 3.38 H new ATOM 0 HH22 ARG A 41 0.691 -1.630 6.637 1.00 3.38 H new ATOM 618 N GLU A 42 -3.573 2.263 3.861 1.00 0.36 N ATOM 619 CA GLU A 42 -4.218 2.063 5.192 1.00 0.36 C ATOM 620 C GLU A 42 -5.740 2.197 5.073 1.00 0.46 C ATOM 621 O GLU A 42 -6.404 2.582 6.015 1.00 0.92 O ATOM 622 CB GLU A 42 -3.688 3.114 6.166 1.00 0.30 C ATOM 623 CG GLU A 42 -3.661 2.521 7.576 1.00 1.25 C ATOM 624 CD GLU A 42 -3.401 3.636 8.590 1.00 1.73 C ATOM 625 OE1 GLU A 42 -2.254 4.046 8.662 1.00 1.46 O ATOM 626 OE2 GLU A 42 -4.365 4.017 9.236 1.00 2.77 O ATOM 0 H GLU A 42 -3.122 3.167 3.723 1.00 0.36 H new ATOM 0 HA GLU A 42 -3.983 1.063 5.557 1.00 0.36 H new ATOM 0 HB2 GLU A 42 -2.687 3.429 5.871 1.00 0.30 H new ATOM 0 HB3 GLU A 42 -4.321 4.001 6.143 1.00 0.30 H new ATOM 0 HG2 GLU A 42 -4.609 2.030 7.794 1.00 1.25 H new ATOM 0 HG3 GLU A 42 -2.884 1.760 7.648 1.00 1.25 H new ATOM 633 N ASP A 43 -6.255 1.878 3.911 1.00 0.16 N ATOM 634 CA ASP A 43 -7.735 1.976 3.701 1.00 0.19 C ATOM 635 C ASP A 43 -8.268 0.676 3.089 1.00 0.23 C ATOM 636 O ASP A 43 -9.274 0.150 3.523 1.00 0.24 O ATOM 637 CB ASP A 43 -8.029 3.140 2.756 1.00 0.19 C ATOM 638 CG ASP A 43 -8.216 4.420 3.573 1.00 0.53 C ATOM 639 OD1 ASP A 43 -9.057 4.378 4.456 1.00 1.89 O ATOM 640 OD2 ASP A 43 -7.509 5.365 3.269 1.00 0.82 O ATOM 0 H ASP A 43 -5.721 1.556 3.104 1.00 0.16 H new ATOM 0 HA ASP A 43 -8.225 2.142 4.661 1.00 0.19 H new ATOM 0 HB2 ASP A 43 -7.210 3.264 2.047 1.00 0.19 H new ATOM 0 HB3 ASP A 43 -8.926 2.933 2.173 1.00 0.19 H new ATOM 645 N VAL A 44 -7.581 0.188 2.094 1.00 0.29 N ATOM 646 CA VAL A 44 -8.034 -1.076 1.440 1.00 0.35 C ATOM 647 C VAL A 44 -7.469 -2.292 2.184 1.00 0.31 C ATOM 648 O VAL A 44 -7.888 -3.410 1.960 1.00 0.48 O ATOM 649 CB VAL A 44 -7.542 -1.090 -0.007 1.00 0.65 C ATOM 650 CG1 VAL A 44 -8.391 -2.069 -0.820 1.00 1.07 C ATOM 651 CG2 VAL A 44 -7.685 0.313 -0.600 1.00 0.67 C ATOM 0 H VAL A 44 -6.734 0.603 1.707 1.00 0.29 H new ATOM 0 HA VAL A 44 -9.123 -1.124 1.466 1.00 0.35 H new ATOM 0 HB VAL A 44 -6.497 -1.398 -0.037 1.00 0.65 H new ATOM 0 HG11 VAL A 44 -8.043 -2.082 -1.853 1.00 1.07 H new ATOM 0 HG12 VAL A 44 -8.301 -3.069 -0.395 1.00 1.07 H new ATOM 0 HG13 VAL A 44 -9.435 -1.755 -0.793 1.00 1.07 H new ATOM 0 HG21 VAL A 44 -7.335 0.309 -1.632 1.00 0.67 H new ATOM 0 HG22 VAL A 44 -8.732 0.615 -0.573 1.00 0.67 H new ATOM 0 HG23 VAL A 44 -7.089 1.016 -0.018 1.00 0.67 H new ATOM 661 N GLU A 45 -6.529 -2.047 3.055 1.00 0.28 N ATOM 662 CA GLU A 45 -5.925 -3.179 3.819 1.00 0.40 C ATOM 663 C GLU A 45 -6.963 -3.799 4.759 1.00 0.43 C ATOM 664 O GLU A 45 -7.057 -5.004 4.875 1.00 0.61 O ATOM 665 CB GLU A 45 -4.744 -2.656 4.636 1.00 0.40 C ATOM 666 CG GLU A 45 -3.447 -3.247 4.081 1.00 1.70 C ATOM 667 CD GLU A 45 -3.416 -4.751 4.360 1.00 2.28 C ATOM 668 OE1 GLU A 45 -4.175 -5.158 5.224 1.00 2.10 O ATOM 669 OE2 GLU A 45 -2.634 -5.410 3.694 1.00 3.54 O ATOM 0 H GLU A 45 -6.155 -1.123 3.271 1.00 0.28 H new ATOM 0 HA GLU A 45 -5.585 -3.943 3.120 1.00 0.40 H new ATOM 0 HB2 GLU A 45 -4.710 -1.567 4.592 1.00 0.40 H new ATOM 0 HB3 GLU A 45 -4.863 -2.929 5.685 1.00 0.40 H new ATOM 0 HG2 GLU A 45 -3.380 -3.063 3.009 1.00 1.70 H new ATOM 0 HG3 GLU A 45 -2.587 -2.762 4.542 1.00 1.70 H new ATOM 676 N LYS A 46 -7.722 -2.961 5.411 1.00 0.37 N ATOM 677 CA LYS A 46 -8.758 -3.488 6.347 1.00 0.57 C ATOM 678 C LYS A 46 -9.968 -4.002 5.561 1.00 0.50 C ATOM 679 O LYS A 46 -11.100 -3.735 5.912 1.00 0.37 O ATOM 680 CB LYS A 46 -9.198 -2.368 7.288 1.00 0.68 C ATOM 681 CG LYS A 46 -8.020 -1.970 8.180 1.00 1.24 C ATOM 682 CD LYS A 46 -8.501 -0.965 9.228 1.00 1.06 C ATOM 683 CE LYS A 46 -8.900 -1.717 10.498 1.00 1.68 C ATOM 684 NZ LYS A 46 -7.711 -2.378 11.108 1.00 2.89 N ATOM 0 H LYS A 46 -7.672 -1.945 5.338 1.00 0.37 H new ATOM 0 HA LYS A 46 -8.337 -4.312 6.923 1.00 0.57 H new ATOM 0 HB2 LYS A 46 -9.542 -1.508 6.714 1.00 0.68 H new ATOM 0 HB3 LYS A 46 -10.037 -2.699 7.900 1.00 0.68 H new ATOM 0 HG2 LYS A 46 -7.604 -2.851 8.668 1.00 1.24 H new ATOM 0 HG3 LYS A 46 -7.224 -1.533 7.578 1.00 1.24 H new ATOM 0 HD2 LYS A 46 -7.712 -0.246 9.449 1.00 1.06 H new ATOM 0 HD3 LYS A 46 -9.350 -0.399 8.844 1.00 1.06 H new ATOM 0 HE2 LYS A 46 -9.346 -1.025 11.213 1.00 1.68 H new ATOM 0 HE3 LYS A 46 -9.658 -2.464 10.263 1.00 1.68 H new ATOM 0 HZ1 LYS A 46 -7.813 -2.389 12.143 1.00 2.89 H new ATOM 0 HZ2 LYS A 46 -7.638 -3.354 10.757 1.00 2.89 H new ATOM 0 HZ3 LYS A 46 -6.851 -1.852 10.850 1.00 2.89 H new ATOM 698 N HIS A 47 -9.700 -4.729 4.509 1.00 0.92 N ATOM 699 CA HIS A 47 -10.821 -5.270 3.686 1.00 0.88 C ATOM 700 C HIS A 47 -10.465 -6.664 3.157 1.00 0.92 C ATOM 701 O HIS A 47 -11.313 -7.528 3.054 1.00 0.99 O ATOM 702 CB HIS A 47 -11.076 -4.330 2.510 1.00 0.70 C ATOM 703 CG HIS A 47 -12.552 -4.399 2.115 1.00 0.55 C ATOM 704 ND1 HIS A 47 -13.475 -3.755 2.668 1.00 0.48 N ATOM 705 CD2 HIS A 47 -13.168 -5.140 1.123 1.00 0.67 C ATOM 706 CE1 HIS A 47 -14.600 -4.008 2.133 1.00 0.57 C ATOM 707 NE2 HIS A 47 -14.499 -4.884 1.137 1.00 0.68 N ATOM 0 H HIS A 47 -8.763 -4.970 4.186 1.00 0.92 H new ATOM 0 HA HIS A 47 -11.716 -5.345 4.304 1.00 0.88 H new ATOM 0 HB2 HIS A 47 -10.808 -3.309 2.782 1.00 0.70 H new ATOM 0 HB3 HIS A 47 -10.448 -4.610 1.664 1.00 0.70 H new ATOM 0 HD2 HIS A 47 -12.668 -5.815 0.445 1.00 0.67 H new ATOM 0 HE1 HIS A 47 -15.531 -3.563 2.451 1.00 0.57 H new ATOM 0 HE2 HIS A 47 -15.233 -5.264 0.539 1.00 0.68 H new ATOM 715 N LEU A 48 -9.215 -6.852 2.832 1.00 0.93 N ATOM 716 CA LEU A 48 -8.786 -8.182 2.309 1.00 1.07 C ATOM 717 C LEU A 48 -9.246 -9.296 3.255 1.00 1.34 C ATOM 718 O LEU A 48 -9.180 -10.463 2.923 1.00 2.40 O ATOM 719 CB LEU A 48 -7.262 -8.208 2.194 1.00 0.91 C ATOM 720 CG LEU A 48 -6.849 -7.667 0.822 1.00 0.95 C ATOM 721 CD1 LEU A 48 -5.452 -7.052 0.923 1.00 0.76 C ATOM 722 CD2 LEU A 48 -6.821 -8.818 -0.186 1.00 1.18 C ATOM 0 H LEU A 48 -8.478 -6.150 2.905 1.00 0.93 H new ATOM 0 HA LEU A 48 -9.235 -8.344 1.329 1.00 1.07 H new ATOM 0 HB2 LEU A 48 -6.816 -7.605 2.985 1.00 0.91 H new ATOM 0 HB3 LEU A 48 -6.893 -9.226 2.322 1.00 0.91 H new ATOM 0 HG LEU A 48 -7.562 -6.910 0.496 1.00 0.95 H new ATOM 0 HD11 LEU A 48 -5.153 -6.665 -0.051 1.00 0.76 H new ATOM 0 HD12 LEU A 48 -5.464 -6.238 1.648 1.00 0.76 H new ATOM 0 HD13 LEU A 48 -4.742 -7.814 1.244 1.00 0.76 H new ATOM 0 HD21 LEU A 48 -6.527 -8.438 -1.164 1.00 1.18 H new ATOM 0 HD22 LEU A 48 -6.104 -9.571 0.141 1.00 1.18 H new ATOM 0 HD23 LEU A 48 -7.812 -9.267 -0.254 1.00 1.18 H new