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 180:sc= -0.392 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.363 X(o=-0.36,f=-0.017) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -1:sc= 0.608 USER MOD Single : A 46 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.114) USER MOD Single : A 47 HIS :FLIP no HD1:sc= -4.85! C(o=-5.4!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.511 1.682 -2.615 1.00 1.27 N ATOM 181 CA SER A 13 4.204 0.402 -2.285 1.00 0.97 C ATOM 182 C SER A 13 4.417 -0.430 -3.571 1.00 0.60 C ATOM 183 O SER A 13 3.815 -0.159 -4.590 1.00 0.45 O ATOM 184 CB SER A 13 3.346 -0.387 -1.296 1.00 1.65 C ATOM 185 OG SER A 13 4.156 -0.481 -0.134 1.00 2.14 O ATOM 0 HA SER A 13 5.176 0.617 -1.841 1.00 0.97 H new ATOM 0 HB2 SER A 13 2.406 0.124 -1.087 1.00 1.65 H new ATOM 0 HB3 SER A 13 3.092 -1.373 -1.686 1.00 1.65 H new ATOM 0 HG SER A 13 3.675 -0.977 0.561 1.00 2.14 H new ATOM 191 N PRO A 14 5.285 -1.431 -3.497 1.00 1.69 N ATOM 192 CA PRO A 14 5.565 -2.295 -4.656 1.00 2.34 C ATOM 193 C PRO A 14 4.330 -3.117 -5.062 1.00 2.09 C ATOM 194 O PRO A 14 4.072 -3.317 -6.232 1.00 2.20 O ATOM 195 CB PRO A 14 6.679 -3.239 -4.190 1.00 3.48 C ATOM 196 CG PRO A 14 6.884 -2.998 -2.665 1.00 3.66 C ATOM 197 CD PRO A 14 6.055 -1.760 -2.281 1.00 2.58 C ATOM 0 HA PRO A 14 5.845 -1.702 -5.527 1.00 2.34 H new ATOM 0 HB2 PRO A 14 6.408 -4.277 -4.382 1.00 3.48 H new ATOM 0 HB3 PRO A 14 7.601 -3.044 -4.737 1.00 3.48 H new ATOM 0 HG2 PRO A 14 6.563 -3.868 -2.092 1.00 3.66 H new ATOM 0 HG3 PRO A 14 7.939 -2.839 -2.440 1.00 3.66 H new ATOM 0 HD2 PRO A 14 5.395 -1.971 -1.440 1.00 2.58 H new ATOM 0 HD3 PRO A 14 6.697 -0.931 -1.983 1.00 2.58 H new ATOM 205 N ALA A 15 3.592 -3.573 -4.084 1.00 1.99 N ATOM 206 CA ALA A 15 2.390 -4.407 -4.397 1.00 1.83 C ATOM 207 C ALA A 15 1.146 -3.542 -4.638 1.00 1.13 C ATOM 208 O ALA A 15 0.293 -3.897 -5.427 1.00 0.57 O ATOM 209 CB ALA A 15 2.127 -5.351 -3.226 1.00 2.28 C ATOM 0 H ALA A 15 3.765 -3.408 -3.092 1.00 1.99 H new ATOM 0 HA ALA A 15 2.590 -4.968 -5.310 1.00 1.83 H new ATOM 0 HB1 ALA A 15 1.253 -5.965 -3.443 1.00 2.28 H new ATOM 0 HB2 ALA A 15 2.994 -5.995 -3.076 1.00 2.28 H new ATOM 0 HB3 ALA A 15 1.947 -4.769 -2.322 1.00 2.28 H new ATOM 215 N ILE A 16 1.063 -2.427 -3.961 1.00 1.26 N ATOM 216 CA ILE A 16 -0.138 -1.551 -4.141 1.00 0.67 C ATOM 217 C ILE A 16 -0.481 -1.412 -5.631 1.00 0.27 C ATOM 218 O ILE A 16 -1.582 -1.037 -5.983 1.00 0.44 O ATOM 219 CB ILE A 16 0.145 -0.169 -3.542 1.00 0.63 C ATOM 220 CG1 ILE A 16 -1.182 0.479 -3.128 1.00 0.54 C ATOM 221 CG2 ILE A 16 0.832 0.711 -4.587 1.00 0.55 C ATOM 222 CD1 ILE A 16 -0.910 1.868 -2.542 1.00 0.47 C ATOM 0 H ILE A 16 1.762 -2.086 -3.300 1.00 1.26 H new ATOM 0 HA ILE A 16 -0.987 -2.004 -3.630 1.00 0.67 H new ATOM 0 HB ILE A 16 0.794 -0.273 -2.673 1.00 0.63 H new ATOM 0 HG12 ILE A 16 -1.844 0.559 -3.990 1.00 0.54 H new ATOM 0 HG13 ILE A 16 -1.690 -0.145 -2.393 1.00 0.54 H new ATOM 0 HG21 ILE A 16 1.033 1.694 -4.160 1.00 0.55 H new ATOM 0 HG22 ILE A 16 1.771 0.249 -4.891 1.00 0.55 H new ATOM 0 HG23 ILE A 16 0.182 0.819 -5.456 1.00 0.55 H new ATOM 0 HD11 ILE A 16 -1.852 2.330 -2.247 1.00 0.47 H new ATOM 0 HD12 ILE A 16 -0.263 1.775 -1.670 1.00 0.47 H new ATOM 0 HD13 ILE A 16 -0.420 2.490 -3.292 1.00 0.47 H new ATOM 234 N ARG A 17 0.469 -1.718 -6.473 1.00 0.85 N ATOM 235 CA ARG A 17 0.211 -1.615 -7.942 1.00 1.20 C ATOM 236 C ARG A 17 -0.379 -2.931 -8.465 1.00 1.14 C ATOM 237 O ARG A 17 -1.347 -2.931 -9.198 1.00 1.30 O ATOM 238 CB ARG A 17 1.526 -1.326 -8.671 1.00 1.80 C ATOM 239 CG ARG A 17 2.003 0.090 -8.330 1.00 1.90 C ATOM 240 CD ARG A 17 3.114 0.491 -9.302 1.00 2.71 C ATOM 241 NE ARG A 17 3.511 1.902 -9.028 1.00 2.97 N ATOM 242 CZ ARG A 17 4.590 2.140 -8.333 1.00 4.38 C ATOM 243 NH1 ARG A 17 4.957 1.281 -7.422 1.00 5.50 N ATOM 244 NH2 ARG A 17 5.266 3.230 -8.574 1.00 4.92 N ATOM 0 H ARG A 17 1.404 -2.032 -6.213 1.00 0.85 H new ATOM 0 HA ARG A 17 -0.497 -0.807 -8.123 1.00 1.20 H new ATOM 0 HB2 ARG A 17 2.282 -2.055 -8.380 1.00 1.80 H new ATOM 0 HB3 ARG A 17 1.386 -1.424 -9.747 1.00 1.80 H new ATOM 0 HG2 ARG A 17 1.173 0.793 -8.397 1.00 1.90 H new ATOM 0 HG3 ARG A 17 2.369 0.127 -7.304 1.00 1.90 H new ATOM 0 HD2 ARG A 17 3.972 -0.171 -9.187 1.00 2.71 H new ATOM 0 HD3 ARG A 17 2.769 0.390 -10.331 1.00 2.71 H new ATOM 0 HE ARG A 17 2.945 2.674 -9.380 1.00 2.97 H new ATOM 0 HH11 ARG A 17 4.403 0.439 -7.262 1.00 5.50 H new ATOM 0 HH12 ARG A 17 5.797 1.451 -6.870 1.00 5.50 H new ATOM 0 HH21 ARG A 17 4.949 3.878 -9.295 1.00 4.92 H new ATOM 0 HH22 ARG A 17 6.112 3.434 -8.042 1.00 4.92 H new ATOM 258 N ARG A 18 0.221 -4.023 -8.076 1.00 1.09 N ATOM 259 CA ARG A 18 -0.292 -5.345 -8.543 1.00 1.00 C ATOM 260 C ARG A 18 -1.248 -5.941 -7.504 1.00 0.79 C ATOM 261 O ARG A 18 -1.458 -7.136 -7.464 1.00 1.08 O ATOM 262 CB ARG A 18 0.888 -6.293 -8.751 1.00 1.13 C ATOM 263 CG ARG A 18 2.079 -5.499 -9.291 1.00 1.72 C ATOM 264 CD ARG A 18 3.164 -6.473 -9.753 1.00 2.43 C ATOM 265 NE ARG A 18 4.469 -6.056 -9.170 1.00 3.58 N ATOM 266 CZ ARG A 18 5.532 -6.041 -9.926 1.00 3.84 C ATOM 267 NH1 ARG A 18 5.750 -5.004 -10.688 1.00 3.91 N ATOM 268 NH2 ARG A 18 6.343 -7.064 -9.894 1.00 4.48 N ATOM 0 H ARG A 18 1.035 -4.059 -7.462 1.00 1.09 H new ATOM 0 HA ARG A 18 -0.832 -5.209 -9.480 1.00 1.00 H new ATOM 0 HB2 ARG A 18 1.153 -6.775 -7.810 1.00 1.13 H new ATOM 0 HB3 ARG A 18 0.616 -7.084 -9.449 1.00 1.13 H new ATOM 0 HG2 ARG A 18 1.764 -4.867 -10.121 1.00 1.72 H new ATOM 0 HG3 ARG A 18 2.472 -4.838 -8.518 1.00 1.72 H new ATOM 0 HD2 ARG A 18 2.918 -7.487 -9.439 1.00 2.43 H new ATOM 0 HD3 ARG A 18 3.223 -6.482 -10.841 1.00 2.43 H new ATOM 0 HE ARG A 18 4.531 -5.785 -8.189 1.00 3.58 H new ATOM 0 HH11 ARG A 18 5.094 -4.223 -10.686 1.00 3.91 H new ATOM 0 HH12 ARG A 18 6.576 -4.975 -11.286 1.00 3.91 H new ATOM 0 HH21 ARG A 18 6.140 -7.857 -9.285 1.00 4.48 H new ATOM 0 HH22 ARG A 18 7.179 -7.070 -10.478 1.00 4.48 H new ATOM 282 N LEU A 19 -1.808 -5.092 -6.687 1.00 0.42 N ATOM 283 CA LEU A 19 -2.754 -5.592 -5.646 1.00 0.47 C ATOM 284 C LEU A 19 -4.198 -5.470 -6.142 1.00 0.54 C ATOM 285 O LEU A 19 -4.958 -6.416 -6.092 1.00 0.87 O ATOM 286 CB LEU A 19 -2.584 -4.762 -4.375 1.00 0.53 C ATOM 287 CG LEU A 19 -3.269 -5.481 -3.213 1.00 0.76 C ATOM 288 CD1 LEU A 19 -2.233 -6.318 -2.460 1.00 0.93 C ATOM 289 CD2 LEU A 19 -3.869 -4.446 -2.261 1.00 0.87 C ATOM 0 H LEU A 19 -1.655 -4.084 -6.693 1.00 0.42 H new ATOM 0 HA LEU A 19 -2.538 -6.640 -5.439 1.00 0.47 H new ATOM 0 HB2 LEU A 19 -1.525 -4.620 -4.158 1.00 0.53 H new ATOM 0 HB3 LEU A 19 -3.017 -3.771 -4.512 1.00 0.53 H new ATOM 0 HG LEU A 19 -4.059 -6.128 -3.595 1.00 0.76 H new ATOM 0 HD11 LEU A 19 -2.716 -6.833 -1.630 1.00 0.93 H new ATOM 0 HD12 LEU A 19 -1.796 -7.051 -3.138 1.00 0.93 H new ATOM 0 HD13 LEU A 19 -1.448 -5.666 -2.076 1.00 0.93 H new ATOM 0 HD21 LEU A 19 -4.358 -4.956 -1.431 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -3.077 -3.803 -1.876 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -4.600 -3.840 -2.796 1.00 0.87 H new ATOM 301 N LEU A 20 -4.544 -4.304 -6.613 1.00 0.33 N ATOM 302 CA LEU A 20 -5.933 -4.096 -7.116 1.00 0.58 C ATOM 303 C LEU A 20 -6.195 -4.995 -8.330 1.00 0.79 C ATOM 304 O LEU A 20 -7.330 -5.223 -8.700 1.00 1.24 O ATOM 305 CB LEU A 20 -6.102 -2.632 -7.522 1.00 0.59 C ATOM 306 CG LEU A 20 -5.740 -1.732 -6.334 1.00 0.72 C ATOM 307 CD1 LEU A 20 -5.863 -0.267 -6.758 1.00 0.45 C ATOM 308 CD2 LEU A 20 -6.704 -2.003 -5.174 1.00 0.93 C ATOM 0 H LEU A 20 -3.931 -3.491 -6.672 1.00 0.33 H new ATOM 0 HA LEU A 20 -6.643 -4.350 -6.329 1.00 0.58 H new ATOM 0 HB2 LEU A 20 -5.463 -2.403 -8.375 1.00 0.59 H new ATOM 0 HB3 LEU A 20 -7.129 -2.446 -7.835 1.00 0.59 H new ATOM 0 HG LEU A 20 -4.719 -1.941 -6.016 1.00 0.72 H new ATOM 0 HD11 LEU A 20 -5.607 0.378 -5.917 1.00 0.45 H new ATOM 0 HD12 LEU A 20 -5.183 -0.070 -7.587 1.00 0.45 H new ATOM 0 HD13 LEU A 20 -6.887 -0.064 -7.072 1.00 0.45 H new ATOM 0 HD21 LEU A 20 -6.446 -1.363 -4.330 1.00 0.93 H new ATOM 0 HD22 LEU A 20 -7.725 -1.791 -5.492 1.00 0.93 H new ATOM 0 HD23 LEU A 20 -6.627 -3.048 -4.874 1.00 0.93 H new ATOM 320 N ALA A 21 -5.138 -5.487 -8.919 1.00 0.54 N ATOM 321 CA ALA A 21 -5.306 -6.371 -10.111 1.00 0.73 C ATOM 322 C ALA A 21 -5.205 -7.844 -9.698 1.00 0.74 C ATOM 323 O ALA A 21 -5.347 -8.731 -10.517 1.00 1.12 O ATOM 324 CB ALA A 21 -4.209 -6.052 -11.126 1.00 0.76 C ATOM 0 H ALA A 21 -4.174 -5.318 -8.631 1.00 0.54 H new ATOM 0 HA ALA A 21 -6.287 -6.196 -10.553 1.00 0.73 H new ATOM 0 HB1 ALA A 21 -4.324 -6.693 -12.000 1.00 0.76 H new ATOM 0 HB2 ALA A 21 -4.286 -5.008 -11.429 1.00 0.76 H new ATOM 0 HB3 ALA A 21 -3.233 -6.227 -10.674 1.00 0.76 H new ATOM 330 N GLU A 22 -4.961 -8.073 -8.434 1.00 0.48 N ATOM 331 CA GLU A 22 -4.845 -9.482 -7.951 1.00 0.63 C ATOM 332 C GLU A 22 -6.158 -9.935 -7.303 1.00 0.79 C ATOM 333 O GLU A 22 -6.623 -11.031 -7.542 1.00 1.07 O ATOM 334 CB GLU A 22 -3.715 -9.566 -6.924 1.00 0.63 C ATOM 335 CG GLU A 22 -3.352 -11.034 -6.696 1.00 0.82 C ATOM 336 CD GLU A 22 -2.491 -11.155 -5.438 1.00 0.84 C ATOM 337 OE1 GLU A 22 -2.074 -10.109 -4.967 1.00 1.37 O ATOM 338 OE2 GLU A 22 -2.298 -12.285 -5.019 1.00 1.69 O ATOM 0 H GLU A 22 -4.838 -7.354 -7.721 1.00 0.48 H new ATOM 0 HA GLU A 22 -4.630 -10.133 -8.798 1.00 0.63 H new ATOM 0 HB2 GLU A 22 -2.844 -9.014 -7.278 1.00 0.63 H new ATOM 0 HB3 GLU A 22 -4.025 -9.105 -5.986 1.00 0.63 H new ATOM 0 HG2 GLU A 22 -4.257 -11.632 -6.589 1.00 0.82 H new ATOM 0 HG3 GLU A 22 -2.812 -11.425 -7.559 1.00 0.82 H new ATOM 345 N HIS A 23 -6.729 -9.076 -6.497 1.00 0.60 N ATOM 346 CA HIS A 23 -8.011 -9.440 -5.821 1.00 0.73 C ATOM 347 C HIS A 23 -9.197 -8.795 -6.546 1.00 0.74 C ATOM 348 O HIS A 23 -10.338 -9.106 -6.273 1.00 0.88 O ATOM 349 CB HIS A 23 -7.972 -8.945 -4.376 1.00 0.69 C ATOM 350 CG HIS A 23 -6.677 -9.416 -3.714 1.00 0.81 C ATOM 351 ND1 HIS A 23 -6.288 -10.607 -3.660 1.00 1.04 N ATOM 352 CD2 HIS A 23 -5.702 -8.685 -3.062 1.00 0.79 C ATOM 353 CE1 HIS A 23 -5.179 -10.703 -3.046 1.00 1.15 C ATOM 354 NE2 HIS A 23 -4.729 -9.522 -2.628 1.00 1.04 N ATOM 0 H HIS A 23 -6.367 -8.147 -6.279 1.00 0.60 H new ATOM 0 HA HIS A 23 -8.131 -10.523 -5.843 1.00 0.73 H new ATOM 0 HB2 HIS A 23 -8.032 -7.857 -4.351 1.00 0.69 H new ATOM 0 HB3 HIS A 23 -8.833 -9.324 -3.826 1.00 0.69 H new ATOM 0 HD2 HIS A 23 -5.714 -7.614 -2.921 1.00 0.79 H new ATOM 0 HE1 HIS A 23 -4.661 -11.636 -2.882 1.00 1.15 H new ATOM 0 HE2 HIS A 23 -3.875 -9.304 -2.115 1.00 1.04 H new ATOM 362 N ASN A 24 -8.899 -7.907 -7.456 1.00 0.66 N ATOM 363 CA ASN A 24 -9.998 -7.234 -8.209 1.00 0.79 C ATOM 364 C ASN A 24 -10.973 -6.559 -7.237 1.00 0.71 C ATOM 365 O ASN A 24 -11.970 -7.138 -6.852 1.00 0.49 O ATOM 366 CB ASN A 24 -10.745 -8.275 -9.041 1.00 1.05 C ATOM 367 CG ASN A 24 -9.735 -9.146 -9.790 1.00 0.94 C ATOM 368 OD1 ASN A 24 -9.894 -10.345 -9.902 1.00 1.32 O ATOM 369 ND2 ASN A 24 -8.681 -8.582 -10.316 1.00 1.81 N ATOM 0 H ASN A 24 -7.953 -7.620 -7.709 1.00 0.66 H new ATOM 0 HA ASN A 24 -9.571 -6.473 -8.862 1.00 0.79 H new ATOM 0 HB2 ASN A 24 -11.368 -8.894 -8.395 1.00 1.05 H new ATOM 0 HB3 ASN A 24 -11.411 -7.781 -9.748 1.00 1.05 H new ATOM 0 HD21 ASN A 24 -7.997 -9.148 -10.818 1.00 1.81 H new ATOM 0 HD22 ASN A 24 -8.542 -7.576 -10.225 1.00 1.81 H new ATOM 376 N LEU A 25 -10.660 -5.347 -6.861 1.00 0.89 N ATOM 377 CA LEU A 25 -11.555 -4.612 -5.918 1.00 0.84 C ATOM 378 C LEU A 25 -11.642 -3.136 -6.318 1.00 0.83 C ATOM 379 O LEU A 25 -10.643 -2.448 -6.385 1.00 0.85 O ATOM 380 CB LEU A 25 -10.994 -4.720 -4.499 1.00 0.63 C ATOM 381 CG LEU A 25 -11.580 -5.958 -3.809 1.00 0.91 C ATOM 382 CD1 LEU A 25 -10.596 -6.457 -2.748 1.00 0.86 C ATOM 383 CD2 LEU A 25 -12.899 -5.580 -3.129 1.00 1.10 C ATOM 0 H LEU A 25 -9.830 -4.837 -7.163 1.00 0.89 H new ATOM 0 HA LEU A 25 -12.552 -5.051 -5.956 1.00 0.84 H new ATOM 0 HB2 LEU A 25 -9.907 -4.789 -4.531 1.00 0.63 H new ATOM 0 HB3 LEU A 25 -11.240 -3.823 -3.930 1.00 0.63 H new ATOM 0 HG LEU A 25 -11.756 -6.740 -4.547 1.00 0.91 H new ATOM 0 HD11 LEU A 25 -11.008 -7.337 -2.255 1.00 0.86 H new ATOM 0 HD12 LEU A 25 -9.650 -6.717 -3.223 1.00 0.86 H new ATOM 0 HD13 LEU A 25 -10.428 -5.673 -2.010 1.00 0.86 H new ATOM 0 HD21 LEU A 25 -13.319 -6.457 -2.637 1.00 1.10 H new ATOM 0 HD22 LEU A 25 -12.716 -4.801 -2.388 1.00 1.10 H new ATOM 0 HD23 LEU A 25 -13.601 -5.212 -3.877 1.00 1.10 H new ATOM 395 N ASP A 26 -12.837 -2.680 -6.576 1.00 1.02 N ATOM 396 CA ASP A 26 -13.006 -1.251 -6.974 1.00 1.04 C ATOM 397 C ASP A 26 -12.945 -0.350 -5.737 1.00 0.76 C ATOM 398 O ASP A 26 -13.503 -0.668 -4.705 1.00 0.39 O ATOM 399 CB ASP A 26 -14.359 -1.081 -7.662 1.00 1.35 C ATOM 400 CG ASP A 26 -14.135 -0.770 -9.144 1.00 2.51 C ATOM 401 OD1 ASP A 26 -13.321 -1.467 -9.727 1.00 2.78 O ATOM 402 OD2 ASP A 26 -14.792 0.147 -9.610 1.00 3.35 O ATOM 0 H ASP A 26 -13.696 -3.227 -6.530 1.00 1.02 H new ATOM 0 HA ASP A 26 -12.204 -0.969 -7.657 1.00 1.04 H new ATOM 0 HB2 ASP A 26 -14.952 -1.989 -7.554 1.00 1.35 H new ATOM 0 HB3 ASP A 26 -14.922 -0.275 -7.190 1.00 1.35 H new ATOM 407 N ALA A 27 -12.268 0.757 -5.869 1.00 1.05 N ATOM 408 CA ALA A 27 -12.160 1.691 -4.710 1.00 0.96 C ATOM 409 C ALA A 27 -13.551 1.996 -4.145 1.00 0.85 C ATOM 410 O ALA A 27 -13.682 2.475 -3.037 1.00 0.95 O ATOM 411 CB ALA A 27 -11.504 2.991 -5.175 1.00 1.71 C ATOM 0 H ALA A 27 -11.789 1.054 -6.719 1.00 1.05 H new ATOM 0 HA ALA A 27 -11.556 1.227 -3.930 1.00 0.96 H new ATOM 0 HB1 ALA A 27 -11.422 3.678 -4.333 1.00 1.71 H new ATOM 0 HB2 ALA A 27 -10.510 2.777 -5.567 1.00 1.71 H new ATOM 0 HB3 ALA A 27 -12.112 3.446 -5.957 1.00 1.71 H new ATOM 417 N SER A 28 -14.561 1.709 -4.921 1.00 1.06 N ATOM 418 CA SER A 28 -15.950 1.977 -4.444 1.00 1.63 C ATOM 419 C SER A 28 -16.199 1.255 -3.116 1.00 1.70 C ATOM 420 O SER A 28 -16.751 1.821 -2.193 1.00 2.21 O ATOM 421 CB SER A 28 -16.944 1.478 -5.491 1.00 1.85 C ATOM 422 OG SER A 28 -18.215 1.765 -4.928 1.00 3.26 O ATOM 0 H SER A 28 -14.488 1.305 -5.855 1.00 1.06 H new ATOM 0 HA SER A 28 -16.078 3.049 -4.293 1.00 1.63 H new ATOM 0 HB2 SER A 28 -16.807 1.987 -6.445 1.00 1.85 H new ATOM 0 HB3 SER A 28 -16.823 0.411 -5.679 1.00 1.85 H new ATOM 0 HG SER A 28 -18.919 1.474 -5.544 1.00 3.26 H new ATOM 428 N ALA A 29 -15.782 0.020 -3.047 1.00 1.42 N ATOM 429 CA ALA A 29 -15.988 -0.752 -1.786 1.00 1.89 C ATOM 430 C ALA A 29 -15.117 -0.174 -0.666 1.00 1.75 C ATOM 431 O ALA A 29 -15.431 -0.310 0.500 1.00 2.24 O ATOM 432 CB ALA A 29 -15.605 -2.213 -2.027 1.00 2.01 C ATOM 0 H ALA A 29 -15.313 -0.484 -3.799 1.00 1.42 H new ATOM 0 HA ALA A 29 -17.035 -0.685 -1.489 1.00 1.89 H new ATOM 0 HB1 ALA A 29 -15.753 -2.784 -1.110 1.00 2.01 H new ATOM 0 HB2 ALA A 29 -16.231 -2.628 -2.817 1.00 2.01 H new ATOM 0 HB3 ALA A 29 -14.558 -2.270 -2.325 1.00 2.01 H new ATOM 438 N ILE A 30 -14.042 0.462 -1.046 1.00 1.06 N ATOM 439 CA ILE A 30 -13.137 1.056 -0.018 1.00 0.87 C ATOM 440 C ILE A 30 -13.471 2.541 0.172 1.00 0.99 C ATOM 441 O ILE A 30 -13.765 3.240 -0.777 1.00 1.12 O ATOM 442 CB ILE A 30 -11.662 0.923 -0.469 1.00 0.41 C ATOM 443 CG1 ILE A 30 -11.448 -0.366 -1.301 1.00 0.89 C ATOM 444 CG2 ILE A 30 -10.747 0.891 0.763 1.00 0.66 C ATOM 445 CD1 ILE A 30 -11.612 -1.610 -0.419 1.00 1.66 C ATOM 0 H ILE A 30 -13.752 0.596 -2.015 1.00 1.06 H new ATOM 0 HA ILE A 30 -13.279 0.524 0.923 1.00 0.87 H new ATOM 0 HB ILE A 30 -11.417 1.783 -1.093 1.00 0.41 H new ATOM 0 HG12 ILE A 30 -12.164 -0.399 -2.122 1.00 0.89 H new ATOM 0 HG13 ILE A 30 -10.453 -0.357 -1.746 1.00 0.89 H new ATOM 0 HG21 ILE A 30 -9.709 0.797 0.443 1.00 0.66 H new ATOM 0 HG22 ILE A 30 -10.870 1.813 1.331 1.00 0.66 H new ATOM 0 HG23 ILE A 30 -11.011 0.040 1.391 1.00 0.66 H new ATOM 0 HD11 ILE A 30 -11.458 -2.506 -1.021 1.00 1.66 H new ATOM 0 HD12 ILE A 30 -10.879 -1.584 0.387 1.00 1.66 H new ATOM 0 HD13 ILE A 30 -12.616 -1.626 0.005 1.00 1.66 H new ATOM 457 N LYS A 31 -13.416 2.988 1.399 1.00 1.16 N ATOM 458 CA LYS A 31 -13.726 4.423 1.673 1.00 1.43 C ATOM 459 C LYS A 31 -12.430 5.236 1.759 1.00 1.24 C ATOM 460 O LYS A 31 -11.590 4.983 2.598 1.00 1.14 O ATOM 461 CB LYS A 31 -14.481 4.526 2.997 1.00 1.80 C ATOM 462 CG LYS A 31 -15.826 3.807 2.869 1.00 2.47 C ATOM 463 CD LYS A 31 -16.306 3.388 4.260 1.00 3.27 C ATOM 464 CE LYS A 31 -16.325 4.614 5.175 1.00 2.66 C ATOM 465 NZ LYS A 31 -17.337 4.443 6.254 1.00 3.80 N ATOM 0 H LYS A 31 -13.172 2.428 2.216 1.00 1.16 H new ATOM 0 HA LYS A 31 -14.338 4.820 0.863 1.00 1.43 H new ATOM 0 HB2 LYS A 31 -13.893 4.081 3.800 1.00 1.80 H new ATOM 0 HB3 LYS A 31 -14.638 5.572 3.259 1.00 1.80 H new ATOM 0 HG2 LYS A 31 -16.560 4.463 2.400 1.00 2.47 H new ATOM 0 HG3 LYS A 31 -15.725 2.932 2.227 1.00 2.47 H new ATOM 0 HD2 LYS A 31 -17.302 2.950 4.198 1.00 3.27 H new ATOM 0 HD3 LYS A 31 -15.647 2.623 4.670 1.00 3.27 H new ATOM 0 HE2 LYS A 31 -15.338 4.763 5.614 1.00 2.66 H new ATOM 0 HE3 LYS A 31 -16.553 5.507 4.592 1.00 2.66 H new ATOM 0 HZ1 LYS A 31 -17.337 5.284 6.866 1.00 3.80 H new ATOM 0 HZ2 LYS A 31 -18.279 4.323 5.830 1.00 3.80 H new ATOM 0 HZ3 LYS A 31 -17.102 3.603 6.820 1.00 3.80 H new ATOM 479 N GLY A 32 -12.298 6.198 0.887 1.00 1.34 N ATOM 480 CA GLY A 32 -11.066 7.037 0.902 1.00 1.39 C ATOM 481 C GLY A 32 -11.084 7.991 2.098 1.00 1.70 C ATOM 482 O GLY A 32 -12.094 8.598 2.397 1.00 2.63 O ATOM 0 H GLY A 32 -12.983 6.438 0.171 1.00 1.34 H new ATOM 0 HA2 GLY A 32 -10.184 6.398 0.952 1.00 1.39 H new ATOM 0 HA3 GLY A 32 -10.995 7.607 -0.025 1.00 1.39 H new ATOM 486 N THR A 33 -9.964 8.106 2.759 1.00 0.97 N ATOM 487 CA THR A 33 -9.898 9.018 3.939 1.00 1.33 C ATOM 488 C THR A 33 -8.492 9.614 4.071 1.00 1.39 C ATOM 489 O THR A 33 -8.107 10.071 5.129 1.00 1.91 O ATOM 490 CB THR A 33 -10.238 8.227 5.206 1.00 1.51 C ATOM 491 OG1 THR A 33 -9.731 6.918 4.962 1.00 1.57 O ATOM 492 CG2 THR A 33 -11.745 8.051 5.369 1.00 1.53 C ATOM 0 H THR A 33 -9.099 7.613 2.537 1.00 0.97 H new ATOM 0 HA THR A 33 -10.613 9.829 3.804 1.00 1.33 H new ATOM 0 HB THR A 33 -9.835 8.736 6.082 1.00 1.51 H new ATOM 0 HG1 THR A 33 -9.911 6.347 5.738 1.00 1.57 H new ATOM 0 HG21 THR A 33 -11.949 7.485 6.278 1.00 1.53 H new ATOM 0 HG22 THR A 33 -12.220 9.030 5.436 1.00 1.53 H new ATOM 0 HG23 THR A 33 -12.143 7.512 4.509 1.00 1.53 H new ATOM 500 N GLY A 34 -7.756 9.595 2.994 1.00 1.02 N ATOM 501 CA GLY A 34 -6.376 10.158 3.040 1.00 1.04 C ATOM 502 C GLY A 34 -6.406 11.601 3.547 1.00 1.41 C ATOM 503 O GLY A 34 -7.460 12.157 3.784 1.00 1.58 O ATOM 0 H GLY A 34 -8.046 9.218 2.092 1.00 1.02 H new ATOM 0 HA2 GLY A 34 -5.750 9.550 3.692 1.00 1.04 H new ATOM 0 HA3 GLY A 34 -5.929 10.124 2.046 1.00 1.04 H new ATOM 507 N VAL A 35 -5.246 12.179 3.704 1.00 1.59 N ATOM 508 CA VAL A 35 -5.190 13.588 4.195 1.00 2.03 C ATOM 509 C VAL A 35 -6.099 14.481 3.345 1.00 2.35 C ATOM 510 O VAL A 35 -6.708 15.405 3.846 1.00 3.64 O ATOM 511 CB VAL A 35 -3.751 14.092 4.105 1.00 1.97 C ATOM 512 CG1 VAL A 35 -3.659 15.473 4.758 1.00 2.53 C ATOM 513 CG2 VAL A 35 -2.830 13.122 4.848 1.00 1.61 C ATOM 0 H VAL A 35 -4.343 11.743 3.516 1.00 1.59 H new ATOM 0 HA VAL A 35 -5.532 13.622 5.230 1.00 2.03 H new ATOM 0 HB VAL A 35 -3.450 14.158 3.060 1.00 1.97 H new ATOM 0 HG11 VAL A 35 -2.633 15.837 4.696 1.00 2.53 H new ATOM 0 HG12 VAL A 35 -4.322 16.166 4.239 1.00 2.53 H new ATOM 0 HG13 VAL A 35 -3.956 15.401 5.804 1.00 2.53 H new ATOM 0 HG21 VAL A 35 -1.801 13.478 4.787 1.00 1.61 H new ATOM 0 HG22 VAL A 35 -3.132 13.063 5.894 1.00 1.61 H new ATOM 0 HG23 VAL A 35 -2.900 12.134 4.394 1.00 1.61 H new ATOM 523 N GLY A 36 -6.168 14.178 2.073 1.00 1.28 N ATOM 524 CA GLY A 36 -7.031 14.989 1.160 1.00 1.46 C ATOM 525 C GLY A 36 -8.259 14.181 0.736 1.00 1.78 C ATOM 526 O GLY A 36 -9.018 14.601 -0.114 1.00 1.93 O ATOM 0 H GLY A 36 -5.667 13.408 1.629 1.00 1.28 H new ATOM 0 HA2 GLY A 36 -7.345 15.904 1.662 1.00 1.46 H new ATOM 0 HA3 GLY A 36 -6.462 15.288 0.280 1.00 1.46 H new ATOM 530 N GLY A 37 -8.427 13.037 1.340 1.00 1.92 N ATOM 531 CA GLY A 37 -9.597 12.187 0.983 1.00 2.23 C ATOM 532 C GLY A 37 -9.237 11.247 -0.168 1.00 2.15 C ATOM 533 O GLY A 37 -10.103 10.720 -0.837 1.00 2.54 O ATOM 0 H GLY A 37 -7.811 12.657 2.059 1.00 1.92 H new ATOM 0 HA2 GLY A 37 -9.912 11.607 1.850 1.00 2.23 H new ATOM 0 HA3 GLY A 37 -10.439 12.817 0.697 1.00 2.23 H new ATOM 537 N ARG A 38 -7.962 11.059 -0.375 1.00 1.71 N ATOM 538 CA ARG A 38 -7.524 10.157 -1.480 1.00 1.80 C ATOM 539 C ARG A 38 -7.391 8.720 -0.969 1.00 1.47 C ATOM 540 O ARG A 38 -7.053 8.494 0.176 1.00 1.10 O ATOM 541 CB ARG A 38 -6.174 10.637 -2.011 1.00 1.76 C ATOM 542 CG ARG A 38 -6.012 12.127 -1.696 1.00 2.68 C ATOM 543 CD ARG A 38 -4.897 12.707 -2.570 1.00 2.48 C ATOM 544 NE ARG A 38 -3.872 11.653 -2.811 1.00 1.51 N ATOM 545 CZ ARG A 38 -2.935 11.456 -1.924 1.00 1.63 C ATOM 546 NH1 ARG A 38 -2.118 12.434 -1.640 1.00 2.15 N ATOM 547 NH2 ARG A 38 -2.846 10.289 -1.350 1.00 2.57 N ATOM 0 H ARG A 38 -7.211 11.486 0.167 1.00 1.71 H new ATOM 0 HA ARG A 38 -8.267 10.179 -2.278 1.00 1.80 H new ATOM 0 HB2 ARG A 38 -5.366 10.066 -1.554 1.00 1.76 H new ATOM 0 HB3 ARG A 38 -6.113 10.471 -3.087 1.00 1.76 H new ATOM 0 HG2 ARG A 38 -6.948 12.654 -1.882 1.00 2.68 H new ATOM 0 HG3 ARG A 38 -5.773 12.264 -0.641 1.00 2.68 H new ATOM 0 HD2 ARG A 38 -5.306 13.059 -3.517 1.00 2.48 H new ATOM 0 HD3 ARG A 38 -4.443 13.568 -2.079 1.00 2.48 H new ATOM 0 HE ARG A 38 -3.902 11.091 -3.661 1.00 1.51 H new ATOM 0 HH11 ARG A 38 -2.218 13.334 -2.109 1.00 2.15 H new ATOM 0 HH12 ARG A 38 -1.380 12.298 -0.949 1.00 2.15 H new ATOM 0 HH21 ARG A 38 -3.502 9.548 -1.596 1.00 2.57 H new ATOM 0 HH22 ARG A 38 -2.120 10.117 -0.654 1.00 2.57 H new ATOM 561 N LEU A 39 -7.658 7.778 -1.831 1.00 1.62 N ATOM 562 CA LEU A 39 -7.553 6.348 -1.412 1.00 1.32 C ATOM 563 C LEU A 39 -6.079 5.957 -1.253 1.00 1.17 C ATOM 564 O LEU A 39 -5.373 5.777 -2.225 1.00 1.35 O ATOM 565 CB LEU A 39 -8.216 5.467 -2.481 1.00 1.44 C ATOM 566 CG LEU A 39 -7.894 3.986 -2.220 1.00 0.83 C ATOM 567 CD1 LEU A 39 -8.191 3.645 -0.756 1.00 0.65 C ATOM 568 CD2 LEU A 39 -8.776 3.119 -3.121 1.00 1.34 C ATOM 0 H LEU A 39 -7.942 7.932 -2.799 1.00 1.62 H new ATOM 0 HA LEU A 39 -8.056 6.207 -0.456 1.00 1.32 H new ATOM 0 HB2 LEU A 39 -9.295 5.620 -2.471 1.00 1.44 H new ATOM 0 HB3 LEU A 39 -7.863 5.755 -3.471 1.00 1.44 H new ATOM 0 HG LEU A 39 -6.841 3.799 -2.432 1.00 0.83 H new ATOM 0 HD11 LEU A 39 -7.962 2.595 -0.573 1.00 0.65 H new ATOM 0 HD12 LEU A 39 -7.578 4.269 -0.106 1.00 0.65 H new ATOM 0 HD13 LEU A 39 -9.245 3.828 -0.546 1.00 0.65 H new ATOM 0 HD21 LEU A 39 -8.555 2.067 -2.943 1.00 1.34 H new ATOM 0 HD22 LEU A 39 -9.825 3.312 -2.898 1.00 1.34 H new ATOM 0 HD23 LEU A 39 -8.577 3.360 -4.165 1.00 1.34 H new ATOM 580 N THR A 40 -5.649 5.834 -0.026 1.00 0.99 N ATOM 581 CA THR A 40 -4.225 5.454 0.217 1.00 0.99 C ATOM 582 C THR A 40 -4.114 3.947 0.461 1.00 0.86 C ATOM 583 O THR A 40 -4.979 3.187 0.075 1.00 0.73 O ATOM 584 CB THR A 40 -3.711 6.209 1.446 1.00 0.94 C ATOM 585 OG1 THR A 40 -4.571 5.804 2.507 1.00 0.90 O ATOM 586 CG2 THR A 40 -3.920 7.715 1.309 1.00 1.00 C ATOM 0 H THR A 40 -6.214 5.978 0.811 1.00 0.99 H new ATOM 0 HA THR A 40 -3.629 5.713 -0.658 1.00 0.99 H new ATOM 0 HB THR A 40 -2.651 6.003 1.591 1.00 0.94 H new ATOM 0 HG1 THR A 40 -5.246 5.182 2.162 1.00 0.90 H new ATOM 0 HG21 THR A 40 -3.543 8.217 2.200 1.00 1.00 H new ATOM 0 HG22 THR A 40 -3.383 8.079 0.433 1.00 1.00 H new ATOM 0 HG23 THR A 40 -4.983 7.926 1.196 1.00 1.00 H new ATOM 594 N ARG A 41 -3.049 3.547 1.098 1.00 0.94 N ATOM 595 CA ARG A 41 -2.863 2.093 1.375 1.00 0.89 C ATOM 596 C ARG A 41 -3.378 1.751 2.777 1.00 0.81 C ATOM 597 O ARG A 41 -3.586 0.599 3.101 1.00 0.77 O ATOM 598 CB ARG A 41 -1.377 1.753 1.280 1.00 1.09 C ATOM 599 CG ARG A 41 -1.223 0.259 0.988 1.00 1.25 C ATOM 600 CD ARG A 41 0.241 -0.141 1.183 1.00 1.46 C ATOM 601 NE ARG A 41 0.552 -1.293 0.290 1.00 2.07 N ATOM 602 CZ ARG A 41 -0.165 -2.381 0.375 1.00 2.52 C ATOM 603 NH1 ARG A 41 -1.327 -2.417 -0.220 1.00 4.05 N ATOM 604 NH2 ARG A 41 0.303 -3.394 1.050 1.00 2.18 N ATOM 0 H ARG A 41 -2.305 4.157 1.437 1.00 0.94 H new ATOM 0 HA ARG A 41 -3.425 1.513 0.643 1.00 0.89 H new ATOM 0 HB2 ARG A 41 -0.906 2.341 0.492 1.00 1.09 H new ATOM 0 HB3 ARG A 41 -0.873 2.008 2.212 1.00 1.09 H new ATOM 0 HG2 ARG A 41 -1.863 -0.322 1.652 1.00 1.25 H new ATOM 0 HG3 ARG A 41 -1.540 0.041 -0.032 1.00 1.25 H new ATOM 0 HD2 ARG A 41 0.895 0.700 0.954 1.00 1.46 H new ATOM 0 HD3 ARG A 41 0.422 -0.411 2.223 1.00 1.46 H new ATOM 0 HE ARG A 41 1.318 -1.232 -0.381 1.00 2.07 H new ATOM 0 HH11 ARG A 41 -1.659 -1.604 -0.739 1.00 4.05 H new ATOM 0 HH12 ARG A 41 -1.902 -3.258 -0.165 1.00 4.05 H new ATOM 0 HH21 ARG A 41 1.216 -3.328 1.501 1.00 2.18 H new ATOM 0 HH22 ARG A 41 -0.243 -4.252 1.127 1.00 2.18 H new ATOM 618 N GLU A 42 -3.573 2.763 3.579 1.00 0.88 N ATOM 619 CA GLU A 42 -4.075 2.514 4.962 1.00 0.80 C ATOM 620 C GLU A 42 -5.585 2.249 4.935 1.00 0.49 C ATOM 621 O GLU A 42 -6.244 2.307 5.955 1.00 0.64 O ATOM 622 CB GLU A 42 -3.785 3.739 5.827 1.00 0.93 C ATOM 623 CG GLU A 42 -2.495 3.502 6.615 1.00 0.91 C ATOM 624 CD GLU A 42 -2.787 2.574 7.795 1.00 0.74 C ATOM 625 OE1 GLU A 42 -3.198 3.105 8.814 1.00 1.57 O ATOM 626 OE2 GLU A 42 -2.582 1.385 7.612 1.00 1.77 O ATOM 0 H GLU A 42 -3.409 3.741 3.341 1.00 0.88 H new ATOM 0 HA GLU A 42 -3.572 1.641 5.377 1.00 0.80 H new ATOM 0 HB2 GLU A 42 -3.686 4.626 5.201 1.00 0.93 H new ATOM 0 HB3 GLU A 42 -4.615 3.922 6.510 1.00 0.93 H new ATOM 0 HG2 GLU A 42 -1.737 3.060 5.969 1.00 0.91 H new ATOM 0 HG3 GLU A 42 -2.095 4.450 6.974 1.00 0.91 H new ATOM 633 N ASP A 43 -6.095 1.966 3.763 1.00 0.12 N ATOM 634 CA ASP A 43 -7.561 1.690 3.634 1.00 0.22 C ATOM 635 C ASP A 43 -7.786 0.392 2.853 1.00 0.39 C ATOM 636 O ASP A 43 -8.628 -0.411 3.206 1.00 0.70 O ATOM 637 CB ASP A 43 -8.222 2.850 2.891 1.00 0.43 C ATOM 638 CG ASP A 43 -7.651 4.172 3.410 1.00 0.19 C ATOM 639 OD1 ASP A 43 -7.938 4.472 4.558 1.00 0.93 O ATOM 640 OD2 ASP A 43 -6.961 4.807 2.630 1.00 1.02 O ATOM 0 H ASP A 43 -5.564 1.914 2.893 1.00 0.12 H new ATOM 0 HA ASP A 43 -7.997 1.585 4.627 1.00 0.22 H new ATOM 0 HB2 ASP A 43 -8.044 2.759 1.819 1.00 0.43 H new ATOM 0 HB3 ASP A 43 -9.302 2.824 3.038 1.00 0.43 H new ATOM 645 N VAL A 44 -7.026 0.213 1.807 1.00 0.49 N ATOM 646 CA VAL A 44 -7.180 -1.028 0.992 1.00 0.82 C ATOM 647 C VAL A 44 -6.908 -2.265 1.856 1.00 0.78 C ATOM 648 O VAL A 44 -7.636 -3.236 1.800 1.00 0.74 O ATOM 649 CB VAL A 44 -6.187 -0.987 -0.170 1.00 1.01 C ATOM 650 CG1 VAL A 44 -6.324 -2.267 -0.996 1.00 1.37 C ATOM 651 CG2 VAL A 44 -6.496 0.220 -1.057 1.00 0.98 C ATOM 0 H VAL A 44 -6.311 0.865 1.483 1.00 0.49 H new ATOM 0 HA VAL A 44 -8.199 -1.084 0.609 1.00 0.82 H new ATOM 0 HB VAL A 44 -5.172 -0.907 0.218 1.00 1.01 H new ATOM 0 HG11 VAL A 44 -5.618 -2.242 -1.826 1.00 1.37 H new ATOM 0 HG12 VAL A 44 -6.113 -3.131 -0.366 1.00 1.37 H new ATOM 0 HG13 VAL A 44 -7.339 -2.342 -1.386 1.00 1.37 H new ATOM 0 HG21 VAL A 44 -5.790 0.252 -1.887 1.00 0.98 H new ATOM 0 HG22 VAL A 44 -7.510 0.135 -1.447 1.00 0.98 H new ATOM 0 HG23 VAL A 44 -6.409 1.135 -0.470 1.00 0.98 H new ATOM 661 N GLU A 45 -5.863 -2.202 2.637 1.00 0.84 N ATOM 662 CA GLU A 45 -5.530 -3.367 3.510 1.00 0.85 C ATOM 663 C GLU A 45 -6.499 -3.435 4.696 1.00 0.78 C ATOM 664 O GLU A 45 -6.992 -4.490 5.038 1.00 0.57 O ATOM 665 CB GLU A 45 -4.100 -3.209 4.030 1.00 1.31 C ATOM 666 CG GLU A 45 -3.139 -3.943 3.091 1.00 2.73 C ATOM 667 CD GLU A 45 -1.700 -3.692 3.543 1.00 3.34 C ATOM 668 OE1 GLU A 45 -1.372 -2.524 3.683 1.00 3.72 O ATOM 669 OE2 GLU A 45 -1.008 -4.680 3.723 1.00 3.86 O ATOM 0 H GLU A 45 -5.231 -1.404 2.709 1.00 0.84 H new ATOM 0 HA GLU A 45 -5.617 -4.286 2.931 1.00 0.85 H new ATOM 0 HB2 GLU A 45 -3.836 -2.153 4.087 1.00 1.31 H new ATOM 0 HB3 GLU A 45 -4.021 -3.613 5.039 1.00 1.31 H new ATOM 0 HG2 GLU A 45 -3.353 -5.012 3.096 1.00 2.73 H new ATOM 0 HG3 GLU A 45 -3.277 -3.595 2.067 1.00 2.73 H new ATOM 676 N LYS A 46 -6.749 -2.303 5.296 1.00 1.14 N ATOM 677 CA LYS A 46 -7.682 -2.280 6.462 1.00 1.39 C ATOM 678 C LYS A 46 -9.105 -2.622 6.008 1.00 1.34 C ATOM 679 O LYS A 46 -10.026 -2.629 6.801 1.00 1.59 O ATOM 680 CB LYS A 46 -7.666 -0.884 7.081 1.00 1.84 C ATOM 681 CG LYS A 46 -8.048 -0.983 8.562 1.00 1.32 C ATOM 682 CD LYS A 46 -8.033 0.419 9.179 1.00 1.84 C ATOM 683 CE LYS A 46 -8.999 0.456 10.366 1.00 1.42 C ATOM 684 NZ LYS A 46 -8.598 -0.542 11.396 1.00 1.68 N ATOM 0 H LYS A 46 -6.353 -1.400 5.034 1.00 1.14 H new ATOM 0 HA LYS A 46 -7.361 -3.019 7.196 1.00 1.39 H new ATOM 0 HB2 LYS A 46 -6.676 -0.439 6.978 1.00 1.84 H new ATOM 0 HB3 LYS A 46 -8.365 -0.233 6.556 1.00 1.84 H new ATOM 0 HG2 LYS A 46 -9.037 -1.429 8.666 1.00 1.32 H new ATOM 0 HG3 LYS A 46 -7.349 -1.633 9.088 1.00 1.32 H new ATOM 0 HD2 LYS A 46 -7.025 0.675 9.507 1.00 1.84 H new ATOM 0 HD3 LYS A 46 -8.324 1.160 8.435 1.00 1.84 H new ATOM 0 HE2 LYS A 46 -9.009 1.454 10.803 1.00 1.42 H new ATOM 0 HE3 LYS A 46 -10.013 0.247 10.024 1.00 1.42 H new ATOM 0 HZ1 LYS A 46 -9.092 -0.338 12.288 1.00 1.68 H new ATOM 0 HZ2 LYS A 46 -8.850 -1.497 11.071 1.00 1.68 H new ATOM 0 HZ3 LYS A 46 -7.571 -0.489 11.550 1.00 1.68 H new ATOM 698 N HIS A 47 -9.249 -2.901 4.739 1.00 1.14 N ATOM 699 CA HIS A 47 -10.601 -3.244 4.202 1.00 1.28 C ATOM 700 C HIS A 47 -10.714 -4.752 3.960 1.00 1.18 C ATOM 701 O HIS A 47 -11.799 -5.295 3.910 1.00 1.45 O ATOM 702 CB HIS A 47 -10.810 -2.499 2.887 1.00 1.21 C ATOM 703 CG HIS A 47 -11.721 -3.318 1.972 1.00 0.91 C ATOM 704 ND1 HIS A 47 -11.400 -4.305 1.058 1.00 0.70 N flip ATOM 705 CD2 HIS A 47 -12.966 -3.195 1.900 1.00 1.41 C flip ATOM 706 CE1 HIS A 47 -12.532 -4.741 0.454 1.00 1.14 C flip ATOM 707 NE2 HIS A 47 -13.460 -3.991 1.042 1.00 1.55 N flip ATOM 0 H HIS A 47 -8.494 -2.907 4.053 1.00 1.14 H new ATOM 0 HA HIS A 47 -11.361 -2.951 4.926 1.00 1.28 H new ATOM 0 HB2 HIS A 47 -11.253 -1.522 3.078 1.00 1.21 H new ATOM 0 HB3 HIS A 47 -9.851 -2.324 2.400 1.00 1.21 H new ATOM 0 HD2 HIS A 47 -13.545 -2.501 2.492 1.00 1.41 H new ATOM 0 HE1 HIS A 47 -12.650 -5.499 -0.306 1.00 1.14 H new ATOM 0 HE2 HIS A 47 -14.456 -4.049 0.828 1.00 1.55 H new ATOM 715 N LEU A 48 -9.589 -5.398 3.815 1.00 0.89 N ATOM 716 CA LEU A 48 -9.618 -6.871 3.576 1.00 0.99 C ATOM 717 C LEU A 48 -10.077 -7.600 4.842 1.00 1.24 C ATOM 718 O LEU A 48 -11.258 -7.797 5.053 1.00 2.16 O ATOM 719 CB LEU A 48 -8.214 -7.344 3.192 1.00 0.76 C ATOM 720 CG LEU A 48 -8.044 -7.251 1.672 1.00 0.67 C ATOM 721 CD1 LEU A 48 -6.566 -7.035 1.343 1.00 0.58 C ATOM 722 CD2 LEU A 48 -8.515 -8.558 1.030 1.00 1.05 C ATOM 0 H LEU A 48 -8.661 -4.977 3.851 1.00 0.89 H new ATOM 0 HA LEU A 48 -10.317 -7.092 2.769 1.00 0.99 H new ATOM 0 HB2 LEU A 48 -7.463 -6.732 3.691 1.00 0.76 H new ATOM 0 HB3 LEU A 48 -8.061 -8.371 3.524 1.00 0.76 H new ATOM 0 HG LEU A 48 -8.633 -6.419 1.287 1.00 0.67 H new ATOM 0 HD11 LEU A 48 -6.440 -6.968 0.262 1.00 0.58 H new ATOM 0 HD12 LEU A 48 -6.221 -6.111 1.806 1.00 0.58 H new ATOM 0 HD13 LEU A 48 -5.982 -7.872 1.725 1.00 0.58 H new ATOM 0 HD21 LEU A 48 -8.396 -8.496 -0.052 1.00 1.05 H new ATOM 0 HD22 LEU A 48 -7.920 -9.387 1.414 1.00 1.05 H new ATOM 0 HD23 LEU A 48 -9.565 -8.724 1.270 1.00 1.05 H new