USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 12:sc= 0.794 USER MOD Single : A 23 HIS : no HD1:sc= -0.0603 X(o=-0.06,f=-0.035) USER MOD Single : A 24 ASN : amide:sc= -0.0971 X(o=-0.097,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.284 USER MOD Single : A 31 LYS NZ :NH3+ 163:sc= -0.0401 (180deg=-0.538) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0693 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.185 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.646 X(o=-0.65,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 5.388 -0.814 -1.912 1.00 2.03 N ATOM 181 CA SER A 13 5.962 -1.335 -3.190 1.00 1.70 C ATOM 182 C SER A 13 5.087 -0.882 -4.380 1.00 0.95 C ATOM 183 O SER A 13 3.968 -0.450 -4.195 1.00 0.74 O ATOM 184 CB SER A 13 5.995 -2.862 -3.124 1.00 2.45 C ATOM 185 OG SER A 13 5.351 -3.170 -1.897 1.00 1.73 O ATOM 0 HA SER A 13 6.971 -0.947 -3.329 1.00 1.70 H new ATOM 0 HB2 SER A 13 5.474 -3.309 -3.971 1.00 2.45 H new ATOM 0 HB3 SER A 13 7.017 -3.240 -3.143 1.00 2.45 H new ATOM 0 HG SER A 13 4.911 -2.367 -1.548 1.00 1.73 H new ATOM 191 N PRO A 14 5.622 -0.992 -5.588 1.00 0.88 N ATOM 192 CA PRO A 14 4.877 -0.593 -6.793 1.00 0.63 C ATOM 193 C PRO A 14 3.568 -1.388 -6.922 1.00 0.72 C ATOM 194 O PRO A 14 2.542 -0.844 -7.280 1.00 1.10 O ATOM 195 CB PRO A 14 5.808 -0.913 -7.969 1.00 1.25 C ATOM 196 CG PRO A 14 7.108 -1.541 -7.379 1.00 1.62 C ATOM 197 CD PRO A 14 6.978 -1.514 -5.844 1.00 1.48 C ATOM 0 HA PRO A 14 4.601 0.461 -6.759 1.00 0.63 H new ATOM 0 HB2 PRO A 14 5.328 -1.605 -8.661 1.00 1.25 H new ATOM 0 HB3 PRO A 14 6.040 -0.009 -8.532 1.00 1.25 H new ATOM 0 HG2 PRO A 14 7.236 -2.563 -7.735 1.00 1.62 H new ATOM 0 HG3 PRO A 14 7.985 -0.979 -7.700 1.00 1.62 H new ATOM 0 HD2 PRO A 14 7.105 -2.510 -5.419 1.00 1.48 H new ATOM 0 HD3 PRO A 14 7.739 -0.876 -5.394 1.00 1.48 H new ATOM 205 N ALA A 15 3.635 -2.656 -6.623 1.00 1.00 N ATOM 206 CA ALA A 15 2.410 -3.506 -6.729 1.00 1.03 C ATOM 207 C ALA A 15 1.247 -2.881 -5.947 1.00 0.62 C ATOM 208 O ALA A 15 0.102 -3.233 -6.149 1.00 0.84 O ATOM 209 CB ALA A 15 2.717 -4.891 -6.162 1.00 1.29 C ATOM 0 H ALA A 15 4.477 -3.140 -6.312 1.00 1.00 H new ATOM 0 HA ALA A 15 2.121 -3.582 -7.777 1.00 1.03 H new ATOM 0 HB1 ALA A 15 1.829 -5.519 -6.235 1.00 1.29 H new ATOM 0 HB2 ALA A 15 3.530 -5.344 -6.729 1.00 1.29 H new ATOM 0 HB3 ALA A 15 3.012 -4.799 -5.117 1.00 1.29 H new ATOM 215 N ILE A 16 1.565 -1.967 -5.072 1.00 0.18 N ATOM 216 CA ILE A 16 0.486 -1.315 -4.269 1.00 0.32 C ATOM 217 C ILE A 16 -0.647 -0.831 -5.183 1.00 0.64 C ATOM 218 O ILE A 16 -1.779 -0.704 -4.758 1.00 0.93 O ATOM 219 CB ILE A 16 1.075 -0.125 -3.510 1.00 0.71 C ATOM 220 CG1 ILE A 16 0.032 0.407 -2.525 1.00 0.99 C ATOM 221 CG2 ILE A 16 1.442 0.977 -4.504 1.00 0.79 C ATOM 222 CD1 ILE A 16 0.608 1.616 -1.783 1.00 1.40 C ATOM 0 H ILE A 16 2.513 -1.645 -4.878 1.00 0.18 H new ATOM 0 HA ILE A 16 0.079 -2.041 -3.565 1.00 0.32 H new ATOM 0 HB ILE A 16 1.967 -0.438 -2.968 1.00 0.71 H new ATOM 0 HG12 ILE A 16 -0.876 0.691 -3.057 1.00 0.99 H new ATOM 0 HG13 ILE A 16 -0.245 -0.372 -1.815 1.00 0.99 H new ATOM 0 HG21 ILE A 16 1.862 1.827 -3.966 1.00 0.79 H new ATOM 0 HG22 ILE A 16 2.177 0.597 -5.213 1.00 0.79 H new ATOM 0 HG23 ILE A 16 0.549 1.294 -5.042 1.00 0.79 H new ATOM 0 HD11 ILE A 16 -0.132 1.998 -1.080 1.00 1.40 H new ATOM 0 HD12 ILE A 16 1.504 1.316 -1.239 1.00 1.40 H new ATOM 0 HD13 ILE A 16 0.863 2.396 -2.501 1.00 1.40 H new ATOM 234 N ARG A 17 -0.320 -0.570 -6.420 1.00 0.76 N ATOM 235 CA ARG A 17 -1.369 -0.095 -7.370 1.00 1.27 C ATOM 236 C ARG A 17 -2.141 -1.288 -7.944 1.00 1.43 C ATOM 237 O ARG A 17 -3.351 -1.350 -7.849 1.00 1.71 O ATOM 238 CB ARG A 17 -0.700 0.675 -8.511 1.00 1.51 C ATOM 239 CG ARG A 17 -0.465 2.126 -8.077 1.00 1.68 C ATOM 240 CD ARG A 17 -1.631 2.989 -8.563 1.00 2.93 C ATOM 241 NE ARG A 17 -1.463 4.371 -8.036 1.00 3.69 N ATOM 242 CZ ARG A 17 -2.326 4.837 -7.176 1.00 4.96 C ATOM 243 NH1 ARG A 17 -3.479 5.270 -7.610 1.00 5.62 N ATOM 244 NH2 ARG A 17 -2.009 4.855 -5.911 1.00 5.91 N ATOM 0 H ARG A 17 0.617 -0.663 -6.812 1.00 0.76 H new ATOM 0 HA ARG A 17 -2.066 0.555 -6.840 1.00 1.27 H new ATOM 0 HB2 ARG A 17 0.247 0.205 -8.775 1.00 1.51 H new ATOM 0 HB3 ARG A 17 -1.329 0.647 -9.401 1.00 1.51 H new ATOM 0 HG2 ARG A 17 -0.380 2.185 -6.992 1.00 1.68 H new ATOM 0 HG3 ARG A 17 0.474 2.495 -8.490 1.00 1.68 H new ATOM 0 HD2 ARG A 17 -1.661 3.002 -9.653 1.00 2.93 H new ATOM 0 HD3 ARG A 17 -2.578 2.569 -8.223 1.00 2.93 H new ATOM 0 HE ARG A 17 -0.681 4.948 -8.344 1.00 3.69 H new ATOM 0 HH11 ARG A 17 -3.692 5.240 -8.607 1.00 5.62 H new ATOM 0 HH12 ARG A 17 -4.166 5.638 -6.952 1.00 5.62 H new ATOM 0 HH21 ARG A 17 -1.099 4.508 -5.608 1.00 5.91 H new ATOM 0 HH22 ARG A 17 -2.671 5.216 -5.224 1.00 5.91 H new ATOM 258 N ARG A 18 -1.424 -2.207 -8.527 1.00 1.43 N ATOM 259 CA ARG A 18 -2.100 -3.401 -9.111 1.00 1.72 C ATOM 260 C ARG A 18 -2.657 -4.291 -7.995 1.00 1.44 C ATOM 261 O ARG A 18 -3.384 -5.231 -8.250 1.00 1.75 O ATOM 262 CB ARG A 18 -1.088 -4.192 -9.941 1.00 2.00 C ATOM 263 CG ARG A 18 -1.053 -3.627 -11.364 1.00 2.52 C ATOM 264 CD ARG A 18 -2.111 -4.335 -12.213 1.00 3.82 C ATOM 265 NE ARG A 18 -2.376 -3.525 -13.436 1.00 5.03 N ATOM 266 CZ ARG A 18 -1.432 -3.378 -14.324 1.00 5.12 C ATOM 267 NH1 ARG A 18 -0.773 -4.432 -14.725 1.00 4.50 N ATOM 268 NH2 ARG A 18 -1.178 -2.183 -14.783 1.00 6.01 N ATOM 0 H ARG A 18 -0.409 -2.185 -8.625 1.00 1.43 H new ATOM 0 HA ARG A 18 -2.925 -3.075 -9.744 1.00 1.72 H new ATOM 0 HB2 ARG A 18 -0.099 -4.129 -9.487 1.00 2.00 H new ATOM 0 HB3 ARG A 18 -1.362 -5.247 -9.962 1.00 2.00 H new ATOM 0 HG2 ARG A 18 -1.242 -2.554 -11.347 1.00 2.52 H new ATOM 0 HG3 ARG A 18 -0.064 -3.769 -11.800 1.00 2.52 H new ATOM 0 HD2 ARG A 18 -1.766 -5.332 -12.489 1.00 3.82 H new ATOM 0 HD3 ARG A 18 -3.029 -4.463 -11.640 1.00 3.82 H new ATOM 0 HE ARG A 18 -3.288 -3.090 -13.577 1.00 5.03 H new ATOM 0 HH11 ARG A 18 -1.000 -5.351 -14.344 1.00 4.50 H new ATOM 0 HH12 ARG A 18 -0.031 -4.336 -15.419 1.00 4.50 H new ATOM 0 HH21 ARG A 18 -1.714 -1.383 -14.447 1.00 6.01 H new ATOM 0 HH22 ARG A 18 -0.443 -2.049 -15.478 1.00 6.01 H new ATOM 282 N LEU A 19 -2.303 -3.974 -6.779 1.00 0.87 N ATOM 283 CA LEU A 19 -2.800 -4.789 -5.633 1.00 0.58 C ATOM 284 C LEU A 19 -4.330 -4.896 -5.684 1.00 0.50 C ATOM 285 O LEU A 19 -4.901 -5.872 -5.236 1.00 0.41 O ATOM 286 CB LEU A 19 -2.375 -4.118 -4.324 1.00 0.32 C ATOM 287 CG LEU A 19 -2.613 -5.085 -3.159 1.00 0.22 C ATOM 288 CD1 LEU A 19 -1.331 -5.876 -2.890 1.00 0.48 C ATOM 289 CD2 LEU A 19 -2.983 -4.283 -1.909 1.00 0.18 C ATOM 0 H LEU A 19 -1.696 -3.193 -6.530 1.00 0.87 H new ATOM 0 HA LEU A 19 -2.377 -5.792 -5.691 1.00 0.58 H new ATOM 0 HB2 LEU A 19 -1.323 -3.838 -4.370 1.00 0.32 H new ATOM 0 HB3 LEU A 19 -2.942 -3.200 -4.171 1.00 0.32 H new ATOM 0 HG LEU A 19 -3.422 -5.772 -3.409 1.00 0.22 H new ATOM 0 HD11 LEU A 19 -1.496 -6.565 -2.062 1.00 0.48 H new ATOM 0 HD12 LEU A 19 -1.057 -6.439 -3.782 1.00 0.48 H new ATOM 0 HD13 LEU A 19 -0.526 -5.188 -2.634 1.00 0.48 H new ATOM 0 HD21 LEU A 19 -3.154 -4.965 -1.076 1.00 0.18 H new ATOM 0 HD22 LEU A 19 -2.169 -3.602 -1.659 1.00 0.18 H new ATOM 0 HD23 LEU A 19 -3.890 -3.710 -2.100 1.00 0.18 H new ATOM 301 N LEU A 20 -4.960 -3.892 -6.230 1.00 0.59 N ATOM 302 CA LEU A 20 -6.450 -3.922 -6.316 1.00 0.64 C ATOM 303 C LEU A 20 -6.904 -5.028 -7.277 1.00 0.73 C ATOM 304 O LEU A 20 -7.947 -5.623 -7.093 1.00 0.82 O ATOM 305 CB LEU A 20 -6.950 -2.570 -6.823 1.00 0.72 C ATOM 306 CG LEU A 20 -7.099 -1.613 -5.639 1.00 0.90 C ATOM 307 CD1 LEU A 20 -6.877 -0.178 -6.121 1.00 1.01 C ATOM 308 CD2 LEU A 20 -8.511 -1.738 -5.064 1.00 0.93 C ATOM 0 H LEU A 20 -4.515 -3.060 -6.617 1.00 0.59 H new ATOM 0 HA LEU A 20 -6.862 -4.124 -5.327 1.00 0.64 H new ATOM 0 HB2 LEU A 20 -6.251 -2.160 -7.552 1.00 0.72 H new ATOM 0 HB3 LEU A 20 -7.907 -2.690 -7.332 1.00 0.72 H new ATOM 0 HG LEU A 20 -6.366 -1.861 -4.871 1.00 0.90 H new ATOM 0 HD11 LEU A 20 -6.982 0.508 -5.281 1.00 1.01 H new ATOM 0 HD12 LEU A 20 -5.876 -0.086 -6.541 1.00 1.01 H new ATOM 0 HD13 LEU A 20 -7.615 0.068 -6.885 1.00 1.01 H new ATOM 0 HD21 LEU A 20 -8.622 -1.058 -4.220 1.00 0.93 H new ATOM 0 HD22 LEU A 20 -9.241 -1.484 -5.833 1.00 0.93 H new ATOM 0 HD23 LEU A 20 -8.678 -2.762 -4.729 1.00 0.93 H new ATOM 320 N ALA A 21 -6.110 -5.279 -8.284 1.00 0.76 N ATOM 321 CA ALA A 21 -6.484 -6.342 -9.264 1.00 0.86 C ATOM 322 C ALA A 21 -6.033 -7.715 -8.752 1.00 0.68 C ATOM 323 O ALA A 21 -6.710 -8.706 -8.945 1.00 1.05 O ATOM 324 CB ALA A 21 -5.809 -6.049 -10.603 1.00 1.07 C ATOM 0 H ALA A 21 -5.229 -4.801 -8.470 1.00 0.76 H new ATOM 0 HA ALA A 21 -7.567 -6.351 -9.389 1.00 0.86 H new ATOM 0 HB1 ALA A 21 -6.078 -6.822 -11.323 1.00 1.07 H new ATOM 0 HB2 ALA A 21 -6.139 -5.078 -10.972 1.00 1.07 H new ATOM 0 HB3 ALA A 21 -4.727 -6.038 -10.470 1.00 1.07 H new ATOM 330 N GLU A 22 -4.897 -7.743 -8.111 1.00 0.38 N ATOM 331 CA GLU A 22 -4.385 -9.041 -7.580 1.00 0.42 C ATOM 332 C GLU A 22 -5.472 -9.747 -6.760 1.00 0.32 C ATOM 333 O GLU A 22 -5.637 -10.947 -6.846 1.00 0.44 O ATOM 334 CB GLU A 22 -3.172 -8.773 -6.692 1.00 0.59 C ATOM 335 CG GLU A 22 -2.244 -9.989 -6.725 1.00 1.08 C ATOM 336 CD GLU A 22 -3.022 -11.233 -6.291 1.00 1.17 C ATOM 337 OE1 GLU A 22 -3.256 -11.335 -5.097 1.00 1.86 O ATOM 338 OE2 GLU A 22 -3.340 -12.010 -7.176 1.00 2.40 O ATOM 0 H GLU A 22 -4.305 -6.932 -7.932 1.00 0.38 H new ATOM 0 HA GLU A 22 -4.103 -9.683 -8.415 1.00 0.42 H new ATOM 0 HB2 GLU A 22 -2.641 -7.886 -7.039 1.00 0.59 H new ATOM 0 HB3 GLU A 22 -3.492 -8.573 -5.670 1.00 0.59 H new ATOM 0 HG2 GLU A 22 -1.844 -10.128 -7.730 1.00 1.08 H new ATOM 0 HG3 GLU A 22 -1.393 -9.829 -6.063 1.00 1.08 H new ATOM 345 N HIS A 23 -6.190 -8.984 -5.981 1.00 0.22 N ATOM 346 CA HIS A 23 -7.268 -9.595 -5.146 1.00 0.36 C ATOM 347 C HIS A 23 -8.622 -9.477 -5.854 1.00 0.52 C ATOM 348 O HIS A 23 -9.635 -9.896 -5.331 1.00 0.65 O ATOM 349 CB HIS A 23 -7.331 -8.869 -3.804 1.00 0.22 C ATOM 350 CG HIS A 23 -5.948 -8.896 -3.152 1.00 0.26 C ATOM 351 ND1 HIS A 23 -5.287 -9.934 -2.909 1.00 0.39 N ATOM 352 CD2 HIS A 23 -5.158 -7.850 -2.711 1.00 0.28 C ATOM 353 CE1 HIS A 23 -4.173 -9.656 -2.366 1.00 0.46 C ATOM 354 NE2 HIS A 23 -4.005 -8.347 -2.199 1.00 0.42 N ATOM 0 H HIS A 23 -6.080 -7.974 -5.886 1.00 0.22 H new ATOM 0 HA HIS A 23 -7.045 -10.650 -4.990 1.00 0.36 H new ATOM 0 HB2 HIS A 23 -7.658 -7.839 -3.949 1.00 0.22 H new ATOM 0 HB3 HIS A 23 -8.063 -9.347 -3.153 1.00 0.22 H new ATOM 0 HD2 HIS A 23 -5.418 -6.803 -2.766 1.00 0.28 H new ATOM 0 HE1 HIS A 23 -3.445 -10.398 -2.073 1.00 0.46 H new ATOM 0 HE2 HIS A 23 -3.215 -7.847 -1.792 1.00 0.42 H new ATOM 362 N ASN A 24 -8.608 -8.911 -7.029 1.00 0.62 N ATOM 363 CA ASN A 24 -9.888 -8.759 -7.783 1.00 0.93 C ATOM 364 C ASN A 24 -10.859 -7.866 -7.001 1.00 0.78 C ATOM 365 O ASN A 24 -12.043 -8.133 -6.950 1.00 0.72 O ATOM 366 CB ASN A 24 -10.513 -10.140 -7.989 1.00 1.18 C ATOM 367 CG ASN A 24 -11.236 -10.173 -9.337 1.00 1.21 C ATOM 368 OD1 ASN A 24 -12.438 -10.334 -9.406 1.00 2.01 O ATOM 369 ND2 ASN A 24 -10.541 -10.027 -10.431 1.00 1.09 N ATOM 0 H ASN A 24 -7.777 -8.550 -7.497 1.00 0.62 H new ATOM 0 HA ASN A 24 -9.685 -8.296 -8.749 1.00 0.93 H new ATOM 0 HB2 ASN A 24 -9.741 -10.909 -7.959 1.00 1.18 H new ATOM 0 HB3 ASN A 24 -11.213 -10.359 -7.183 1.00 1.18 H new ATOM 0 HD21 ASN A 24 -11.007 -10.048 -11.338 1.00 1.09 H new ATOM 0 HD22 ASN A 24 -9.531 -9.891 -10.380 1.00 1.09 H new ATOM 376 N LEU A 25 -10.327 -6.823 -6.412 1.00 0.82 N ATOM 377 CA LEU A 25 -11.192 -5.887 -5.623 1.00 0.69 C ATOM 378 C LEU A 25 -11.163 -4.489 -6.249 1.00 0.81 C ATOM 379 O LEU A 25 -10.122 -4.006 -6.650 1.00 1.02 O ATOM 380 CB LEU A 25 -10.667 -5.813 -4.188 1.00 0.73 C ATOM 381 CG LEU A 25 -10.610 -7.227 -3.596 1.00 1.00 C ATOM 382 CD1 LEU A 25 -10.043 -7.153 -2.177 1.00 0.77 C ATOM 383 CD2 LEU A 25 -12.023 -7.816 -3.540 1.00 1.73 C ATOM 0 H LEU A 25 -9.337 -6.579 -6.442 1.00 0.82 H new ATOM 0 HA LEU A 25 -12.218 -6.255 -5.626 1.00 0.69 H new ATOM 0 HB2 LEU A 25 -9.676 -5.360 -4.174 1.00 0.73 H new ATOM 0 HB3 LEU A 25 -11.316 -5.179 -3.583 1.00 0.73 H new ATOM 0 HG LEU A 25 -9.976 -7.858 -4.219 1.00 1.00 H new ATOM 0 HD11 LEU A 25 -10.000 -8.155 -1.750 1.00 0.77 H new ATOM 0 HD12 LEU A 25 -9.040 -6.728 -2.208 1.00 0.77 H new ATOM 0 HD13 LEU A 25 -10.685 -6.523 -1.561 1.00 0.77 H new ATOM 0 HD21 LEU A 25 -11.982 -8.821 -3.119 1.00 1.73 H new ATOM 0 HD22 LEU A 25 -12.655 -7.186 -2.914 1.00 1.73 H new ATOM 0 HD23 LEU A 25 -12.439 -7.861 -4.547 1.00 1.73 H new ATOM 395 N ASP A 26 -12.309 -3.868 -6.318 1.00 0.76 N ATOM 396 CA ASP A 26 -12.368 -2.503 -6.916 1.00 0.98 C ATOM 397 C ASP A 26 -12.238 -1.439 -5.823 1.00 0.87 C ATOM 398 O ASP A 26 -12.769 -1.589 -4.740 1.00 1.06 O ATOM 399 CB ASP A 26 -13.704 -2.331 -7.635 1.00 1.20 C ATOM 400 CG ASP A 26 -13.659 -3.080 -8.969 1.00 1.94 C ATOM 401 OD1 ASP A 26 -13.853 -4.283 -8.922 1.00 2.11 O ATOM 402 OD2 ASP A 26 -13.431 -2.405 -9.960 1.00 2.73 O ATOM 0 H ASP A 26 -13.199 -4.242 -5.990 1.00 0.76 H new ATOM 0 HA ASP A 26 -11.546 -2.385 -7.622 1.00 0.98 H new ATOM 0 HB2 ASP A 26 -14.515 -2.715 -7.016 1.00 1.20 H new ATOM 0 HB3 ASP A 26 -13.905 -1.273 -7.805 1.00 1.20 H new ATOM 407 N ALA A 27 -11.535 -0.383 -6.131 1.00 0.66 N ATOM 408 CA ALA A 27 -11.363 0.701 -5.121 1.00 0.54 C ATOM 409 C ALA A 27 -12.675 1.472 -4.950 1.00 0.51 C ATOM 410 O ALA A 27 -12.784 2.340 -4.107 1.00 0.52 O ATOM 411 CB ALA A 27 -10.267 1.655 -5.593 1.00 0.45 C ATOM 0 H ALA A 27 -11.077 -0.224 -7.028 1.00 0.66 H new ATOM 0 HA ALA A 27 -11.084 0.262 -4.163 1.00 0.54 H new ATOM 0 HB1 ALA A 27 -10.136 2.450 -4.859 1.00 0.45 H new ATOM 0 HB2 ALA A 27 -9.331 1.107 -5.705 1.00 0.45 H new ATOM 0 HB3 ALA A 27 -10.551 2.089 -6.552 1.00 0.45 H new ATOM 417 N SER A 28 -13.646 1.135 -5.755 1.00 0.64 N ATOM 418 CA SER A 28 -14.958 1.837 -5.655 1.00 0.79 C ATOM 419 C SER A 28 -15.488 1.762 -4.219 1.00 0.68 C ATOM 420 O SER A 28 -16.014 2.725 -3.697 1.00 0.66 O ATOM 421 CB SER A 28 -15.954 1.168 -6.601 1.00 1.14 C ATOM 422 OG SER A 28 -16.842 0.473 -5.738 1.00 2.47 O ATOM 0 H SER A 28 -13.589 0.411 -6.471 1.00 0.64 H new ATOM 0 HA SER A 28 -14.829 2.884 -5.929 1.00 0.79 H new ATOM 0 HB2 SER A 28 -16.482 1.903 -7.208 1.00 1.14 H new ATOM 0 HB3 SER A 28 -15.454 0.487 -7.290 1.00 1.14 H new ATOM 0 HG SER A 28 -17.522 0.012 -6.271 1.00 2.47 H new ATOM 428 N ALA A 29 -15.337 0.616 -3.613 1.00 0.70 N ATOM 429 CA ALA A 29 -15.824 0.461 -2.210 1.00 0.75 C ATOM 430 C ALA A 29 -14.810 1.064 -1.232 1.00 0.74 C ATOM 431 O ALA A 29 -15.136 1.354 -0.097 1.00 0.91 O ATOM 432 CB ALA A 29 -16.005 -1.024 -1.903 1.00 0.90 C ATOM 0 H ALA A 29 -14.903 -0.212 -4.022 1.00 0.70 H new ATOM 0 HA ALA A 29 -16.776 0.981 -2.100 1.00 0.75 H new ATOM 0 HB1 ALA A 29 -16.361 -1.143 -0.880 1.00 0.90 H new ATOM 0 HB2 ALA A 29 -16.733 -1.452 -2.592 1.00 0.90 H new ATOM 0 HB3 ALA A 29 -15.051 -1.538 -2.018 1.00 0.90 H new ATOM 438 N ILE A 30 -13.602 1.240 -1.696 1.00 0.69 N ATOM 439 CA ILE A 30 -12.550 1.824 -0.808 1.00 0.91 C ATOM 440 C ILE A 30 -12.416 3.328 -1.077 1.00 1.08 C ATOM 441 O ILE A 30 -13.023 3.853 -1.991 1.00 0.74 O ATOM 442 CB ILE A 30 -11.209 1.129 -1.098 1.00 0.97 C ATOM 443 CG1 ILE A 30 -11.407 -0.401 -1.062 1.00 0.79 C ATOM 444 CG2 ILE A 30 -10.156 1.552 -0.050 1.00 1.23 C ATOM 445 CD1 ILE A 30 -12.065 -0.815 0.260 1.00 0.82 C ATOM 0 H ILE A 30 -13.298 1.008 -2.642 1.00 0.69 H new ATOM 0 HA ILE A 30 -12.829 1.673 0.235 1.00 0.91 H new ATOM 0 HB ILE A 30 -10.856 1.424 -2.086 1.00 0.97 H new ATOM 0 HG12 ILE A 30 -12.028 -0.715 -1.901 1.00 0.79 H new ATOM 0 HG13 ILE A 30 -10.446 -0.903 -1.172 1.00 0.79 H new ATOM 0 HG21 ILE A 30 -9.210 1.055 -0.264 1.00 1.23 H new ATOM 0 HG22 ILE A 30 -10.016 2.632 -0.091 1.00 1.23 H new ATOM 0 HG23 ILE A 30 -10.499 1.268 0.945 1.00 1.23 H new ATOM 0 HD11 ILE A 30 -12.201 -1.896 0.276 1.00 0.82 H new ATOM 0 HD12 ILE A 30 -11.428 -0.517 1.093 1.00 0.82 H new ATOM 0 HD13 ILE A 30 -13.035 -0.326 0.352 1.00 0.82 H new ATOM 457 N LYS A 31 -11.623 3.988 -0.276 1.00 1.89 N ATOM 458 CA LYS A 31 -11.435 5.458 -0.470 1.00 2.10 C ATOM 459 C LYS A 31 -9.977 5.844 -0.202 1.00 2.04 C ATOM 460 O LYS A 31 -9.390 5.423 0.776 1.00 1.86 O ATOM 461 CB LYS A 31 -12.348 6.212 0.497 1.00 2.13 C ATOM 462 CG LYS A 31 -13.681 5.470 0.613 1.00 1.80 C ATOM 463 CD LYS A 31 -14.660 6.320 1.426 1.00 1.68 C ATOM 464 CE LYS A 31 -16.031 5.641 1.428 1.00 1.80 C ATOM 465 NZ LYS A 31 -15.920 4.244 1.933 1.00 2.64 N ATOM 0 H LYS A 31 -11.101 3.579 0.498 1.00 1.89 H new ATOM 0 HA LYS A 31 -11.686 5.719 -1.498 1.00 2.10 H new ATOM 0 HB2 LYS A 31 -11.875 6.290 1.476 1.00 2.13 H new ATOM 0 HB3 LYS A 31 -12.514 7.229 0.141 1.00 2.13 H new ATOM 0 HG2 LYS A 31 -14.089 5.272 -0.378 1.00 1.80 H new ATOM 0 HG3 LYS A 31 -13.532 4.504 1.095 1.00 1.80 H new ATOM 0 HD2 LYS A 31 -14.297 6.438 2.447 1.00 1.68 H new ATOM 0 HD3 LYS A 31 -14.736 7.319 0.997 1.00 1.68 H new ATOM 0 HE2 LYS A 31 -16.722 6.206 2.053 1.00 1.80 H new ATOM 0 HE3 LYS A 31 -16.443 5.638 0.419 1.00 1.80 H new ATOM 0 HZ1 LYS A 31 -16.863 3.896 2.201 1.00 2.64 H new ATOM 0 HZ2 LYS A 31 -15.525 3.636 1.188 1.00 2.64 H new ATOM 0 HZ3 LYS A 31 -15.295 4.224 2.764 1.00 2.64 H new ATOM 479 N GLY A 32 -9.423 6.638 -1.077 1.00 2.22 N ATOM 480 CA GLY A 32 -8.006 7.061 -0.889 1.00 2.18 C ATOM 481 C GLY A 32 -7.943 8.418 -0.186 1.00 2.21 C ATOM 482 O GLY A 32 -7.822 9.445 -0.824 1.00 2.79 O ATOM 0 H GLY A 32 -9.885 7.009 -1.907 1.00 2.22 H new ATOM 0 HA2 GLY A 32 -7.472 6.315 -0.301 1.00 2.18 H new ATOM 0 HA3 GLY A 32 -7.507 7.122 -1.856 1.00 2.18 H new ATOM 486 N THR A 33 -8.027 8.397 1.117 1.00 1.59 N ATOM 487 CA THR A 33 -7.974 9.681 1.875 1.00 1.59 C ATOM 488 C THR A 33 -6.521 10.054 2.185 1.00 1.45 C ATOM 489 O THR A 33 -6.227 10.604 3.229 1.00 1.27 O ATOM 490 CB THR A 33 -8.751 9.522 3.186 1.00 1.37 C ATOM 491 OG1 THR A 33 -8.400 8.227 3.662 1.00 1.00 O ATOM 492 CG2 THR A 33 -10.257 9.469 2.942 1.00 1.71 C ATOM 0 H THR A 33 -8.129 7.556 1.685 1.00 1.59 H new ATOM 0 HA THR A 33 -8.419 10.472 1.272 1.00 1.59 H new ATOM 0 HB THR A 33 -8.522 10.350 3.857 1.00 1.37 H new ATOM 0 HG1 THR A 33 -8.863 8.053 4.508 1.00 1.00 H new ATOM 0 HG21 THR A 33 -10.776 9.356 3.894 1.00 1.71 H new ATOM 0 HG22 THR A 33 -10.580 10.392 2.460 1.00 1.71 H new ATOM 0 HG23 THR A 33 -10.492 8.622 2.298 1.00 1.71 H new ATOM 500 N GLY A 34 -5.642 9.746 1.271 1.00 1.73 N ATOM 501 CA GLY A 34 -4.206 10.075 1.495 1.00 1.64 C ATOM 502 C GLY A 34 -4.009 11.591 1.555 1.00 1.74 C ATOM 503 O GLY A 34 -4.926 12.348 1.301 1.00 1.99 O ATOM 0 H GLY A 34 -5.853 9.285 0.386 1.00 1.73 H new ATOM 0 HA2 GLY A 34 -3.863 9.620 2.424 1.00 1.64 H new ATOM 0 HA3 GLY A 34 -3.601 9.655 0.692 1.00 1.64 H new ATOM 507 N VAL A 35 -2.818 12.002 1.889 1.00 1.67 N ATOM 508 CA VAL A 35 -2.547 13.468 1.970 1.00 1.78 C ATOM 509 C VAL A 35 -2.742 14.117 0.596 1.00 2.33 C ATOM 510 O VAL A 35 -2.786 15.326 0.478 1.00 2.24 O ATOM 511 CB VAL A 35 -1.108 13.686 2.436 1.00 1.83 C ATOM 512 CG1 VAL A 35 -0.754 15.168 2.293 1.00 2.04 C ATOM 513 CG2 VAL A 35 -0.987 13.280 3.907 1.00 1.36 C ATOM 0 H VAL A 35 -2.027 11.396 2.108 1.00 1.67 H new ATOM 0 HA VAL A 35 -3.240 13.923 2.678 1.00 1.78 H new ATOM 0 HB VAL A 35 -0.430 13.084 1.832 1.00 1.83 H new ATOM 0 HG11 VAL A 35 0.272 15.331 2.624 1.00 2.04 H new ATOM 0 HG12 VAL A 35 -0.850 15.466 1.249 1.00 2.04 H new ATOM 0 HG13 VAL A 35 -1.431 15.764 2.904 1.00 2.04 H new ATOM 0 HG21 VAL A 35 0.038 13.434 4.244 1.00 1.36 H new ATOM 0 HG22 VAL A 35 -1.662 13.888 4.509 1.00 1.36 H new ATOM 0 HG23 VAL A 35 -1.251 12.228 4.017 1.00 1.36 H new ATOM 523 N GLY A 36 -2.856 13.299 -0.415 1.00 3.31 N ATOM 524 CA GLY A 36 -3.049 13.851 -1.785 1.00 3.88 C ATOM 525 C GLY A 36 -3.834 12.866 -2.654 1.00 4.14 C ATOM 526 O GLY A 36 -3.502 12.646 -3.801 1.00 5.13 O ATOM 0 H GLY A 36 -2.824 12.281 -0.353 1.00 3.31 H new ATOM 0 HA2 GLY A 36 -3.582 14.800 -1.729 1.00 3.88 H new ATOM 0 HA3 GLY A 36 -2.080 14.055 -2.241 1.00 3.88 H new ATOM 530 N GLY A 37 -4.862 12.295 -2.087 1.00 3.26 N ATOM 531 CA GLY A 37 -5.680 11.324 -2.866 1.00 3.45 C ATOM 532 C GLY A 37 -4.877 10.051 -3.143 1.00 3.36 C ATOM 533 O GLY A 37 -5.402 9.082 -3.654 1.00 3.35 O ATOM 0 H GLY A 37 -5.168 12.457 -1.128 1.00 3.26 H new ATOM 0 HA2 GLY A 37 -6.586 11.077 -2.313 1.00 3.45 H new ATOM 0 HA3 GLY A 37 -5.994 11.776 -3.807 1.00 3.45 H new ATOM 537 N ARG A 38 -3.619 10.081 -2.800 1.00 3.39 N ATOM 538 CA ARG A 38 -2.767 8.879 -3.035 1.00 3.38 C ATOM 539 C ARG A 38 -3.321 7.678 -2.262 1.00 2.93 C ATOM 540 O ARG A 38 -3.207 7.608 -1.054 1.00 3.05 O ATOM 541 CB ARG A 38 -1.344 9.177 -2.568 1.00 3.33 C ATOM 542 CG ARG A 38 -0.398 9.097 -3.767 1.00 4.07 C ATOM 543 CD ARG A 38 1.015 9.473 -3.319 1.00 4.37 C ATOM 544 NE ARG A 38 1.975 9.119 -4.401 1.00 5.06 N ATOM 545 CZ ARG A 38 1.553 9.060 -5.635 1.00 4.86 C ATOM 546 NH1 ARG A 38 1.191 10.164 -6.231 1.00 4.36 N ATOM 547 NH2 ARG A 38 1.507 7.901 -6.233 1.00 5.63 N ATOM 0 H ARG A 38 -3.147 10.877 -2.371 1.00 3.39 H new ATOM 0 HA ARG A 38 -2.766 8.641 -4.099 1.00 3.38 H new ATOM 0 HB2 ARG A 38 -1.296 10.168 -2.116 1.00 3.33 H new ATOM 0 HB3 ARG A 38 -1.042 8.463 -1.802 1.00 3.33 H new ATOM 0 HG2 ARG A 38 -0.404 8.090 -4.184 1.00 4.07 H new ATOM 0 HG3 ARG A 38 -0.734 9.770 -4.556 1.00 4.07 H new ATOM 0 HD2 ARG A 38 1.070 10.540 -3.101 1.00 4.37 H new ATOM 0 HD3 ARG A 38 1.272 8.946 -2.400 1.00 4.37 H new ATOM 0 HE ARG A 38 2.952 8.925 -4.180 1.00 5.06 H new ATOM 0 HH11 ARG A 38 1.241 11.053 -5.733 1.00 4.36 H new ATOM 0 HH12 ARG A 38 0.859 10.138 -7.195 1.00 4.36 H new ATOM 0 HH21 ARG A 38 1.798 7.059 -5.736 1.00 5.63 H new ATOM 0 HH22 ARG A 38 1.180 7.837 -7.197 1.00 5.63 H new ATOM 561 N LEU A 39 -3.909 6.758 -2.977 1.00 2.44 N ATOM 562 CA LEU A 39 -4.476 5.554 -2.302 1.00 1.98 C ATOM 563 C LEU A 39 -3.416 4.910 -1.401 1.00 1.70 C ATOM 564 O LEU A 39 -2.428 4.385 -1.877 1.00 2.02 O ATOM 565 CB LEU A 39 -4.932 4.552 -3.372 1.00 2.10 C ATOM 566 CG LEU A 39 -5.274 3.202 -2.720 1.00 1.96 C ATOM 567 CD1 LEU A 39 -6.222 3.424 -1.540 1.00 1.95 C ATOM 568 CD2 LEU A 39 -5.968 2.311 -3.754 1.00 1.67 C ATOM 0 H LEU A 39 -4.021 6.786 -3.990 1.00 2.44 H new ATOM 0 HA LEU A 39 -5.326 5.846 -1.685 1.00 1.98 H new ATOM 0 HB2 LEU A 39 -5.803 4.942 -3.898 1.00 2.10 H new ATOM 0 HB3 LEU A 39 -4.145 4.417 -4.114 1.00 2.10 H new ATOM 0 HG LEU A 39 -4.359 2.727 -2.367 1.00 1.96 H new ATOM 0 HD11 LEU A 39 -6.462 2.465 -1.081 1.00 1.95 H new ATOM 0 HD12 LEU A 39 -5.742 4.069 -0.804 1.00 1.95 H new ATOM 0 HD13 LEU A 39 -7.138 3.896 -1.893 1.00 1.95 H new ATOM 0 HD21 LEU A 39 -6.214 1.351 -3.300 1.00 1.67 H new ATOM 0 HD22 LEU A 39 -6.882 2.796 -4.097 1.00 1.67 H new ATOM 0 HD23 LEU A 39 -5.302 2.151 -4.602 1.00 1.67 H new ATOM 580 N THR A 40 -3.644 4.965 -0.118 1.00 1.25 N ATOM 581 CA THR A 40 -2.660 4.360 0.827 1.00 1.08 C ATOM 582 C THR A 40 -3.052 2.913 1.144 1.00 0.85 C ATOM 583 O THR A 40 -4.021 2.400 0.621 1.00 0.70 O ATOM 584 CB THR A 40 -2.637 5.178 2.120 1.00 0.81 C ATOM 585 OG1 THR A 40 -3.971 5.115 2.614 1.00 0.32 O ATOM 586 CG2 THR A 40 -2.380 6.656 1.842 1.00 1.17 C ATOM 0 H THR A 40 -4.460 5.398 0.315 1.00 1.25 H new ATOM 0 HA THR A 40 -1.672 4.365 0.367 1.00 1.08 H new ATOM 0 HB THR A 40 -1.867 4.795 2.789 1.00 0.81 H new ATOM 0 HG1 THR A 40 -4.034 5.621 3.451 1.00 0.32 H new ATOM 0 HG21 THR A 40 -2.370 7.207 2.783 1.00 1.17 H new ATOM 0 HG22 THR A 40 -1.417 6.771 1.344 1.00 1.17 H new ATOM 0 HG23 THR A 40 -3.169 7.048 1.200 1.00 1.17 H new ATOM 594 N ARG A 41 -2.289 2.288 1.997 1.00 0.90 N ATOM 595 CA ARG A 41 -2.602 0.875 2.360 1.00 0.83 C ATOM 596 C ARG A 41 -3.502 0.834 3.599 1.00 0.65 C ATOM 597 O ARG A 41 -4.071 -0.190 3.922 1.00 0.75 O ATOM 598 CB ARG A 41 -1.298 0.136 2.652 1.00 1.14 C ATOM 599 CG ARG A 41 -1.562 -1.371 2.630 1.00 1.12 C ATOM 600 CD ARG A 41 -0.246 -2.113 2.874 1.00 1.23 C ATOM 601 NE ARG A 41 -0.548 -3.500 3.325 1.00 2.10 N ATOM 602 CZ ARG A 41 -1.495 -4.174 2.731 1.00 2.93 C ATOM 603 NH1 ARG A 41 -1.247 -4.725 1.574 1.00 3.37 N ATOM 604 NH2 ARG A 41 -2.658 -4.275 3.315 1.00 4.27 N ATOM 0 H ARG A 41 -1.470 2.688 2.455 1.00 0.90 H new ATOM 0 HA ARG A 41 -3.124 0.397 1.531 1.00 0.83 H new ATOM 0 HB2 ARG A 41 -0.544 0.397 1.910 1.00 1.14 H new ATOM 0 HB3 ARG A 41 -0.906 0.435 3.624 1.00 1.14 H new ATOM 0 HG2 ARG A 41 -2.291 -1.636 3.396 1.00 1.12 H new ATOM 0 HG3 ARG A 41 -1.987 -1.664 1.670 1.00 1.12 H new ATOM 0 HD2 ARG A 41 0.349 -2.135 1.961 1.00 1.23 H new ATOM 0 HD3 ARG A 41 0.346 -1.593 3.627 1.00 1.23 H new ATOM 0 HE ARG A 41 -0.020 -3.919 4.091 1.00 2.10 H new ATOM 0 HH11 ARG A 41 -0.325 -4.625 1.149 1.00 3.37 H new ATOM 0 HH12 ARG A 41 -1.975 -5.255 1.095 1.00 3.37 H new ATOM 0 HH21 ARG A 41 -2.814 -3.831 4.220 1.00 4.27 H new ATOM 0 HH22 ARG A 41 -3.410 -4.798 2.866 1.00 4.27 H new ATOM 618 N GLU A 42 -3.611 1.950 4.266 1.00 0.48 N ATOM 619 CA GLU A 42 -4.470 1.994 5.485 1.00 0.57 C ATOM 620 C GLU A 42 -5.949 2.041 5.087 1.00 0.44 C ATOM 621 O GLU A 42 -6.823 1.950 5.925 1.00 0.58 O ATOM 622 CB GLU A 42 -4.119 3.239 6.299 1.00 0.66 C ATOM 623 CG GLU A 42 -5.036 3.315 7.521 1.00 2.47 C ATOM 624 CD GLU A 42 -6.235 4.209 7.198 1.00 3.92 C ATOM 625 OE1 GLU A 42 -5.980 5.322 6.766 1.00 4.17 O ATOM 626 OE2 GLU A 42 -7.338 3.731 7.401 1.00 5.09 O ATOM 0 H GLU A 42 -3.148 2.826 4.024 1.00 0.48 H new ATOM 0 HA GLU A 42 -4.295 1.099 6.082 1.00 0.57 H new ATOM 0 HB2 GLU A 42 -3.076 3.200 6.614 1.00 0.66 H new ATOM 0 HB3 GLU A 42 -4.234 4.133 5.686 1.00 0.66 H new ATOM 0 HG2 GLU A 42 -5.376 2.317 7.798 1.00 2.47 H new ATOM 0 HG3 GLU A 42 -4.490 3.714 8.376 1.00 2.47 H new ATOM 633 N ASP A 43 -6.195 2.183 3.813 1.00 0.32 N ATOM 634 CA ASP A 43 -7.609 2.236 3.341 1.00 0.44 C ATOM 635 C ASP A 43 -8.065 0.845 2.890 1.00 0.31 C ATOM 636 O ASP A 43 -9.207 0.472 3.072 1.00 0.55 O ATOM 637 CB ASP A 43 -7.709 3.211 2.169 1.00 0.57 C ATOM 638 CG ASP A 43 -7.697 4.645 2.701 1.00 0.73 C ATOM 639 OD1 ASP A 43 -8.752 5.068 3.143 1.00 1.03 O ATOM 640 OD2 ASP A 43 -6.631 5.238 2.636 1.00 1.29 O ATOM 0 H ASP A 43 -5.486 2.264 3.084 1.00 0.32 H new ATOM 0 HA ASP A 43 -8.249 2.571 4.157 1.00 0.44 H new ATOM 0 HB2 ASP A 43 -6.876 3.059 1.483 1.00 0.57 H new ATOM 0 HB3 ASP A 43 -8.624 3.028 1.606 1.00 0.57 H new ATOM 645 N VAL A 44 -7.160 0.105 2.309 1.00 0.23 N ATOM 646 CA VAL A 44 -7.521 -1.265 1.840 1.00 0.36 C ATOM 647 C VAL A 44 -7.321 -2.282 2.969 1.00 0.51 C ATOM 648 O VAL A 44 -7.761 -3.410 2.876 1.00 0.50 O ATOM 649 CB VAL A 44 -6.631 -1.638 0.656 1.00 0.62 C ATOM 650 CG1 VAL A 44 -7.352 -2.675 -0.206 1.00 0.32 C ATOM 651 CG2 VAL A 44 -6.356 -0.389 -0.182 1.00 1.02 C ATOM 0 H VAL A 44 -6.194 0.386 2.139 1.00 0.23 H new ATOM 0 HA VAL A 44 -8.568 -1.276 1.538 1.00 0.36 H new ATOM 0 HB VAL A 44 -5.689 -2.050 1.019 1.00 0.62 H new ATOM 0 HG11 VAL A 44 -6.722 -2.946 -1.053 1.00 0.32 H new ATOM 0 HG12 VAL A 44 -7.559 -3.563 0.391 1.00 0.32 H new ATOM 0 HG13 VAL A 44 -8.290 -2.256 -0.571 1.00 0.32 H new ATOM 0 HG21 VAL A 44 -5.721 -0.651 -1.028 1.00 1.02 H new ATOM 0 HG22 VAL A 44 -7.298 0.018 -0.548 1.00 1.02 H new ATOM 0 HG23 VAL A 44 -5.852 0.358 0.432 1.00 1.02 H new ATOM 661 N GLU A 45 -6.661 -1.860 4.013 1.00 0.84 N ATOM 662 CA GLU A 45 -6.423 -2.791 5.155 1.00 1.14 C ATOM 663 C GLU A 45 -7.754 -3.193 5.795 1.00 1.02 C ATOM 664 O GLU A 45 -7.983 -4.351 6.084 1.00 1.05 O ATOM 665 CB GLU A 45 -5.548 -2.093 6.196 1.00 1.53 C ATOM 666 CG GLU A 45 -5.400 -3.002 7.419 1.00 2.26 C ATOM 667 CD GLU A 45 -3.946 -2.980 7.894 1.00 1.74 C ATOM 668 OE1 GLU A 45 -3.656 -2.124 8.712 1.00 2.55 O ATOM 669 OE2 GLU A 45 -3.207 -3.823 7.411 1.00 0.91 O ATOM 0 H GLU A 45 -6.279 -0.921 4.126 1.00 0.84 H new ATOM 0 HA GLU A 45 -5.922 -3.687 4.789 1.00 1.14 H new ATOM 0 HB2 GLU A 45 -4.568 -1.869 5.774 1.00 1.53 H new ATOM 0 HB3 GLU A 45 -5.995 -1.142 6.486 1.00 1.53 H new ATOM 0 HG2 GLU A 45 -6.061 -2.666 8.218 1.00 2.26 H new ATOM 0 HG3 GLU A 45 -5.697 -4.020 7.167 1.00 2.26 H new ATOM 676 N LYS A 46 -8.604 -2.226 6.003 1.00 1.01 N ATOM 677 CA LYS A 46 -9.926 -2.533 6.624 1.00 1.14 C ATOM 678 C LYS A 46 -10.864 -3.157 5.588 1.00 0.95 C ATOM 679 O LYS A 46 -12.022 -2.799 5.498 1.00 1.60 O ATOM 680 CB LYS A 46 -10.541 -1.239 7.153 1.00 1.32 C ATOM 681 CG LYS A 46 -9.601 -0.627 8.194 1.00 0.99 C ATOM 682 CD LYS A 46 -10.401 -0.288 9.454 1.00 1.24 C ATOM 683 CE LYS A 46 -11.515 0.697 9.094 1.00 2.34 C ATOM 684 NZ LYS A 46 -11.639 1.749 10.141 1.00 3.03 N ATOM 0 H LYS A 46 -8.444 -1.245 5.773 1.00 1.01 H new ATOM 0 HA LYS A 46 -9.784 -3.240 7.442 1.00 1.14 H new ATOM 0 HB2 LYS A 46 -10.703 -0.538 6.334 1.00 1.32 H new ATOM 0 HB3 LYS A 46 -11.515 -1.440 7.598 1.00 1.32 H new ATOM 0 HG2 LYS A 46 -8.800 -1.326 8.434 1.00 0.99 H new ATOM 0 HG3 LYS A 46 -9.131 0.271 7.794 1.00 0.99 H new ATOM 0 HD2 LYS A 46 -10.826 -1.195 9.884 1.00 1.24 H new ATOM 0 HD3 LYS A 46 -9.746 0.146 10.209 1.00 1.24 H new ATOM 0 HE2 LYS A 46 -11.303 1.159 8.130 1.00 2.34 H new ATOM 0 HE3 LYS A 46 -12.460 0.164 8.991 1.00 2.34 H new ATOM 0 HZ1 LYS A 46 -12.399 2.409 9.881 1.00 3.03 H new ATOM 0 HZ2 LYS A 46 -11.863 1.305 11.054 1.00 3.03 H new ATOM 0 HZ3 LYS A 46 -10.741 2.268 10.219 1.00 3.03 H new ATOM 698 N HIS A 47 -10.343 -4.078 4.826 1.00 0.54 N ATOM 699 CA HIS A 47 -11.190 -4.736 3.790 1.00 0.39 C ATOM 700 C HIS A 47 -10.716 -6.175 3.558 1.00 0.33 C ATOM 701 O HIS A 47 -11.514 -7.085 3.453 1.00 0.47 O ATOM 702 CB HIS A 47 -11.084 -3.948 2.487 1.00 0.33 C ATOM 703 CG HIS A 47 -12.394 -4.080 1.708 1.00 0.32 C ATOM 704 ND1 HIS A 47 -13.456 -3.473 1.983 1.00 0.35 N ATOM 705 CD2 HIS A 47 -12.688 -4.842 0.594 1.00 0.40 C ATOM 706 CE1 HIS A 47 -14.383 -3.770 1.166 1.00 0.48 C ATOM 707 NE2 HIS A 47 -13.982 -4.640 0.243 1.00 0.49 N ATOM 0 H HIS A 47 -9.377 -4.402 4.874 1.00 0.54 H new ATOM 0 HA HIS A 47 -12.226 -4.756 4.129 1.00 0.39 H new ATOM 0 HB2 HIS A 47 -10.878 -2.899 2.699 1.00 0.33 H new ATOM 0 HB3 HIS A 47 -10.253 -4.322 1.889 1.00 0.33 H new ATOM 0 HD2 HIS A 47 -11.996 -5.496 0.083 1.00 0.40 H new ATOM 0 HE1 HIS A 47 -15.382 -3.363 1.215 1.00 0.48 H new ATOM 0 HE2 HIS A 47 -14.510 -5.049 -0.528 1.00 0.49 H new ATOM 715 N LEU A 48 -9.425 -6.348 3.483 1.00 0.18 N ATOM 716 CA LEU A 48 -8.881 -7.718 3.259 1.00 0.28 C ATOM 717 C LEU A 48 -9.012 -8.553 4.537 1.00 0.45 C ATOM 718 O LEU A 48 -10.098 -8.750 5.045 1.00 0.77 O ATOM 719 CB LEU A 48 -7.409 -7.614 2.867 1.00 0.24 C ATOM 720 CG LEU A 48 -7.299 -6.899 1.519 1.00 0.36 C ATOM 721 CD1 LEU A 48 -5.973 -6.137 1.460 1.00 0.65 C ATOM 722 CD2 LEU A 48 -7.334 -7.936 0.394 1.00 0.51 C ATOM 0 H LEU A 48 -8.728 -5.608 3.566 1.00 0.18 H new ATOM 0 HA LEU A 48 -9.444 -8.203 2.461 1.00 0.28 H new ATOM 0 HB2 LEU A 48 -6.855 -7.067 3.629 1.00 0.24 H new ATOM 0 HB3 LEU A 48 -6.966 -8.608 2.803 1.00 0.24 H new ATOM 0 HG LEU A 48 -8.129 -6.203 1.403 1.00 0.36 H new ATOM 0 HD11 LEU A 48 -5.890 -5.626 0.501 1.00 0.65 H new ATOM 0 HD12 LEU A 48 -5.938 -5.404 2.266 1.00 0.65 H new ATOM 0 HD13 LEU A 48 -5.145 -6.838 1.571 1.00 0.65 H new ATOM 0 HD21 LEU A 48 -7.256 -7.431 -0.569 1.00 0.51 H new ATOM 0 HD22 LEU A 48 -6.499 -8.627 0.510 1.00 0.51 H new ATOM 0 HD23 LEU A 48 -8.272 -8.489 0.438 1.00 0.51 H new