USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=8 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= -0.0498 USER MOD Single : A 23 HIS : no HE2:sc= -4.44! C(o=-4.4!,f=-4.4!) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.197 F(o=-3.3!,f=-0.2) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -154:sc= -0.107 (180deg=-0.616) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.374 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HE2:sc= -0.782 X(o=-0.78,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.249 1.961 -3.228 1.00 1.55 N ATOM 181 CA SER A 13 4.851 0.906 -4.095 1.00 1.69 C ATOM 182 C SER A 13 4.105 0.858 -5.460 1.00 1.77 C ATOM 183 O SER A 13 2.906 1.052 -5.503 1.00 1.59 O ATOM 184 CB SER A 13 4.710 -0.445 -3.396 1.00 1.43 C ATOM 185 OG SER A 13 5.987 -1.049 -3.544 1.00 2.17 O ATOM 0 HA SER A 13 5.903 1.131 -4.269 1.00 1.69 H new ATOM 0 HB2 SER A 13 4.446 -0.324 -2.345 1.00 1.43 H new ATOM 0 HB3 SER A 13 3.928 -1.050 -3.854 1.00 1.43 H new ATOM 0 HG SER A 13 5.983 -1.931 -3.116 1.00 2.17 H new ATOM 191 N PRO A 14 4.824 0.602 -6.557 1.00 2.08 N ATOM 192 CA PRO A 14 4.188 0.530 -7.884 1.00 2.23 C ATOM 193 C PRO A 14 3.161 -0.612 -7.939 1.00 2.00 C ATOM 194 O PRO A 14 2.270 -0.610 -8.766 1.00 2.07 O ATOM 195 CB PRO A 14 5.331 0.247 -8.866 1.00 2.59 C ATOM 196 CG PRO A 14 6.622 0.027 -8.026 1.00 2.62 C ATOM 197 CD PRO A 14 6.285 0.375 -6.567 1.00 2.34 C ATOM 0 HA PRO A 14 3.655 1.451 -8.119 1.00 2.23 H new ATOM 0 HB2 PRO A 14 5.110 -0.634 -9.468 1.00 2.59 H new ATOM 0 HB3 PRO A 14 5.459 1.081 -9.556 1.00 2.59 H new ATOM 0 HG2 PRO A 14 6.961 -1.006 -8.106 1.00 2.62 H new ATOM 0 HG3 PRO A 14 7.432 0.657 -8.394 1.00 2.62 H new ATOM 0 HD2 PRO A 14 6.563 -0.435 -5.893 1.00 2.34 H new ATOM 0 HD3 PRO A 14 6.825 1.263 -6.238 1.00 2.34 H new ATOM 205 N ALA A 15 3.311 -1.562 -7.057 1.00 1.75 N ATOM 206 CA ALA A 15 2.364 -2.718 -7.055 1.00 1.52 C ATOM 207 C ALA A 15 1.073 -2.372 -6.302 1.00 1.15 C ATOM 208 O ALA A 15 0.159 -3.171 -6.242 1.00 0.89 O ATOM 209 CB ALA A 15 3.040 -3.910 -6.380 1.00 1.50 C ATOM 0 H ALA A 15 4.040 -1.590 -6.344 1.00 1.75 H new ATOM 0 HA ALA A 15 2.104 -2.960 -8.086 1.00 1.52 H new ATOM 0 HB1 ALA A 15 2.357 -4.760 -6.373 1.00 1.50 H new ATOM 0 HB2 ALA A 15 3.943 -4.175 -6.929 1.00 1.50 H new ATOM 0 HB3 ALA A 15 3.302 -3.647 -5.355 1.00 1.50 H new ATOM 215 N ILE A 16 1.020 -1.194 -5.743 1.00 1.16 N ATOM 216 CA ILE A 16 -0.213 -0.803 -4.996 1.00 0.84 C ATOM 217 C ILE A 16 -1.404 -0.708 -5.955 1.00 0.98 C ATOM 218 O ILE A 16 -2.540 -0.871 -5.555 1.00 0.85 O ATOM 219 CB ILE A 16 0.006 0.550 -4.320 1.00 0.81 C ATOM 220 CG1 ILE A 16 -1.072 0.750 -3.249 1.00 0.48 C ATOM 221 CG2 ILE A 16 -0.105 1.661 -5.364 1.00 1.20 C ATOM 222 CD1 ILE A 16 -1.038 2.199 -2.760 1.00 0.68 C ATOM 0 H ILE A 16 1.762 -0.495 -5.769 1.00 1.16 H new ATOM 0 HA ILE A 16 -0.424 -1.560 -4.241 1.00 0.84 H new ATOM 0 HB ILE A 16 0.994 0.580 -3.861 1.00 0.81 H new ATOM 0 HG12 ILE A 16 -2.055 0.515 -3.658 1.00 0.48 H new ATOM 0 HG13 ILE A 16 -0.903 0.069 -2.415 1.00 0.48 H new ATOM 0 HG21 ILE A 16 0.051 2.628 -4.885 1.00 1.20 H new ATOM 0 HG22 ILE A 16 0.651 1.512 -6.135 1.00 1.20 H new ATOM 0 HG23 ILE A 16 -1.096 1.636 -5.818 1.00 1.20 H new ATOM 0 HD11 ILE A 16 -1.804 2.344 -1.998 1.00 0.68 H new ATOM 0 HD12 ILE A 16 -0.058 2.417 -2.335 1.00 0.68 H new ATOM 0 HD13 ILE A 16 -1.228 2.870 -3.598 1.00 0.68 H new ATOM 234 N ARG A 17 -1.121 -0.446 -7.202 1.00 1.34 N ATOM 235 CA ARG A 17 -2.229 -0.340 -8.197 1.00 1.56 C ATOM 236 C ARG A 17 -2.635 -1.734 -8.684 1.00 1.44 C ATOM 237 O ARG A 17 -3.789 -1.981 -8.975 1.00 1.43 O ATOM 238 CB ARG A 17 -1.757 0.496 -9.387 1.00 2.03 C ATOM 239 CG ARG A 17 -1.342 1.884 -8.895 1.00 1.97 C ATOM 240 CD ARG A 17 0.164 2.061 -9.103 1.00 0.94 C ATOM 241 NE ARG A 17 0.590 3.349 -8.487 1.00 1.94 N ATOM 242 CZ ARG A 17 1.540 4.045 -9.050 1.00 2.20 C ATOM 243 NH1 ARG A 17 1.250 4.786 -10.084 1.00 2.32 N ATOM 244 NH2 ARG A 17 2.748 3.976 -8.560 1.00 3.00 N ATOM 0 H ARG A 17 -0.182 -0.302 -7.573 1.00 1.34 H new ATOM 0 HA ARG A 17 -3.089 0.136 -7.726 1.00 1.56 H new ATOM 0 HB2 ARG A 17 -0.918 0.006 -9.880 1.00 2.03 H new ATOM 0 HB3 ARG A 17 -2.554 0.582 -10.125 1.00 2.03 H new ATOM 0 HG2 ARG A 17 -1.889 2.654 -9.438 1.00 1.97 H new ATOM 0 HG3 ARG A 17 -1.592 1.999 -7.840 1.00 1.97 H new ATOM 0 HD2 ARG A 17 0.707 1.230 -8.652 1.00 0.94 H new ATOM 0 HD3 ARG A 17 0.400 2.056 -10.167 1.00 0.94 H new ATOM 0 HE ARG A 17 0.143 3.684 -7.633 1.00 1.94 H new ATOM 0 HH11 ARG A 17 0.294 4.814 -10.439 1.00 2.32 H new ATOM 0 HH12 ARG A 17 1.979 5.337 -10.537 1.00 2.32 H new ATOM 0 HH21 ARG A 17 2.937 3.385 -7.750 1.00 3.00 H new ATOM 0 HH22 ARG A 17 3.503 4.513 -8.987 1.00 3.00 H new ATOM 258 N ARG A 18 -1.676 -2.617 -8.762 1.00 1.37 N ATOM 259 CA ARG A 18 -1.989 -3.999 -9.229 1.00 1.28 C ATOM 260 C ARG A 18 -2.435 -4.868 -8.048 1.00 0.94 C ATOM 261 O ARG A 18 -2.889 -5.981 -8.231 1.00 0.96 O ATOM 262 CB ARG A 18 -0.740 -4.606 -9.866 1.00 1.48 C ATOM 263 CG ARG A 18 -0.720 -4.264 -11.357 1.00 1.98 C ATOM 264 CD ARG A 18 0.719 -4.342 -11.871 1.00 1.56 C ATOM 265 NE ARG A 18 1.422 -5.455 -11.173 1.00 0.41 N ATOM 266 CZ ARG A 18 2.696 -5.339 -10.905 1.00 1.16 C ATOM 267 NH1 ARG A 18 3.088 -4.385 -10.107 1.00 2.36 N ATOM 268 NH2 ARG A 18 3.532 -6.182 -11.447 1.00 1.36 N ATOM 0 H ARG A 18 -0.699 -2.444 -8.525 1.00 1.37 H new ATOM 0 HA ARG A 18 -2.796 -3.957 -9.960 1.00 1.28 H new ATOM 0 HB2 ARG A 18 0.156 -4.219 -9.380 1.00 1.48 H new ATOM 0 HB3 ARG A 18 -0.736 -5.687 -9.728 1.00 1.48 H new ATOM 0 HG2 ARG A 18 -1.355 -4.957 -11.910 1.00 1.98 H new ATOM 0 HG3 ARG A 18 -1.123 -3.264 -11.519 1.00 1.98 H new ATOM 0 HD2 ARG A 18 0.726 -4.509 -12.948 1.00 1.56 H new ATOM 0 HD3 ARG A 18 1.235 -3.399 -11.691 1.00 1.56 H new ATOM 0 HE ARG A 18 0.914 -6.299 -10.907 1.00 0.41 H new ATOM 0 HH11 ARG A 18 2.404 -3.745 -9.703 1.00 2.36 H new ATOM 0 HH12 ARG A 18 4.078 -4.279 -9.886 1.00 2.36 H new ATOM 0 HH21 ARG A 18 3.187 -6.915 -12.067 1.00 1.36 H new ATOM 0 HH22 ARG A 18 4.530 -6.108 -11.250 1.00 1.36 H new ATOM 282 N LEU A 19 -2.297 -4.342 -6.862 1.00 0.64 N ATOM 283 CA LEU A 19 -2.710 -5.126 -5.661 1.00 0.33 C ATOM 284 C LEU A 19 -4.229 -5.332 -5.662 1.00 0.19 C ATOM 285 O LEU A 19 -4.707 -6.445 -5.565 1.00 0.36 O ATOM 286 CB LEU A 19 -2.303 -4.367 -4.399 1.00 0.21 C ATOM 287 CG LEU A 19 -2.384 -5.313 -3.199 1.00 0.39 C ATOM 288 CD1 LEU A 19 -1.002 -5.913 -2.933 1.00 0.67 C ATOM 289 CD2 LEU A 19 -2.839 -4.528 -1.966 1.00 0.46 C ATOM 0 H LEU A 19 -1.920 -3.413 -6.672 1.00 0.64 H new ATOM 0 HA LEU A 19 -2.219 -6.099 -5.684 1.00 0.33 H new ATOM 0 HB2 LEU A 19 -1.290 -3.978 -4.504 1.00 0.21 H new ATOM 0 HB3 LEU A 19 -2.959 -3.510 -4.247 1.00 0.21 H new ATOM 0 HG LEU A 19 -3.096 -6.111 -3.410 1.00 0.39 H new ATOM 0 HD11 LEU A 19 -1.057 -6.587 -2.078 1.00 0.67 H new ATOM 0 HD12 LEU A 19 -0.670 -6.466 -3.812 1.00 0.67 H new ATOM 0 HD13 LEU A 19 -0.293 -5.113 -2.719 1.00 0.67 H new ATOM 0 HD21 LEU A 19 -2.898 -5.199 -1.109 1.00 0.46 H new ATOM 0 HD22 LEU A 19 -2.123 -3.733 -1.756 1.00 0.46 H new ATOM 0 HD23 LEU A 19 -3.820 -4.092 -2.154 1.00 0.46 H new ATOM 301 N LEU A 20 -4.953 -4.252 -5.772 1.00 0.66 N ATOM 302 CA LEU A 20 -6.441 -4.368 -5.782 1.00 0.91 C ATOM 303 C LEU A 20 -6.884 -5.386 -6.839 1.00 0.96 C ATOM 304 O LEU A 20 -7.927 -5.995 -6.719 1.00 1.07 O ATOM 305 CB LEU A 20 -7.046 -3.003 -6.107 1.00 1.18 C ATOM 306 CG LEU A 20 -6.688 -2.017 -4.993 1.00 1.03 C ATOM 307 CD1 LEU A 20 -6.472 -0.630 -5.600 1.00 0.97 C ATOM 308 CD2 LEU A 20 -7.840 -1.953 -3.988 1.00 1.31 C ATOM 0 H LEU A 20 -4.585 -3.304 -5.855 1.00 0.66 H new ATOM 0 HA LEU A 20 -6.782 -4.704 -4.803 1.00 0.91 H new ATOM 0 HB2 LEU A 20 -6.668 -2.643 -7.064 1.00 1.18 H new ATOM 0 HB3 LEU A 20 -8.129 -3.085 -6.203 1.00 1.18 H new ATOM 0 HG LEU A 20 -5.778 -2.344 -4.489 1.00 1.03 H new ATOM 0 HD11 LEU A 20 -6.217 0.077 -4.811 1.00 0.97 H new ATOM 0 HD12 LEU A 20 -5.660 -0.673 -6.326 1.00 0.97 H new ATOM 0 HD13 LEU A 20 -7.386 -0.304 -6.097 1.00 0.97 H new ATOM 0 HD21 LEU A 20 -7.590 -1.252 -3.192 1.00 1.31 H new ATOM 0 HD22 LEU A 20 -8.746 -1.620 -4.494 1.00 1.31 H new ATOM 0 HD23 LEU A 20 -8.006 -2.942 -3.561 1.00 1.31 H new ATOM 320 N ALA A 21 -6.076 -5.547 -7.850 1.00 0.89 N ATOM 321 CA ALA A 21 -6.432 -6.521 -8.924 1.00 0.95 C ATOM 322 C ALA A 21 -6.094 -7.947 -8.474 1.00 0.83 C ATOM 323 O ALA A 21 -6.778 -8.888 -8.822 1.00 1.15 O ATOM 324 CB ALA A 21 -5.643 -6.183 -10.186 1.00 1.01 C ATOM 0 H ALA A 21 -5.193 -5.053 -7.980 1.00 0.89 H new ATOM 0 HA ALA A 21 -7.501 -6.459 -9.128 1.00 0.95 H new ATOM 0 HB1 ALA A 21 -5.898 -6.891 -10.975 1.00 1.01 H new ATOM 0 HB2 ALA A 21 -5.891 -5.173 -10.511 1.00 1.01 H new ATOM 0 HB3 ALA A 21 -4.575 -6.244 -9.975 1.00 1.01 H new ATOM 330 N GLU A 22 -5.043 -8.073 -7.711 1.00 0.37 N ATOM 331 CA GLU A 22 -4.646 -9.428 -7.229 1.00 0.23 C ATOM 332 C GLU A 22 -5.705 -9.975 -6.268 1.00 0.39 C ATOM 333 O GLU A 22 -5.926 -11.168 -6.197 1.00 0.48 O ATOM 334 CB GLU A 22 -3.305 -9.325 -6.505 1.00 0.04 C ATOM 335 CG GLU A 22 -2.756 -10.734 -6.264 1.00 0.17 C ATOM 336 CD GLU A 22 -2.251 -10.842 -4.824 1.00 1.23 C ATOM 337 OE1 GLU A 22 -1.278 -10.164 -4.539 1.00 1.73 O ATOM 338 OE2 GLU A 22 -2.867 -11.598 -4.091 1.00 2.37 O ATOM 0 H GLU A 22 -4.447 -7.305 -7.402 1.00 0.37 H new ATOM 0 HA GLU A 22 -4.559 -10.104 -8.080 1.00 0.23 H new ATOM 0 HB2 GLU A 22 -2.600 -8.744 -7.100 1.00 0.04 H new ATOM 0 HB3 GLU A 22 -3.429 -8.802 -5.557 1.00 0.04 H new ATOM 0 HG2 GLU A 22 -3.534 -11.475 -6.445 1.00 0.17 H new ATOM 0 HG3 GLU A 22 -1.946 -10.945 -6.962 1.00 0.17 H new ATOM 345 N HIS A 23 -6.337 -9.088 -5.549 1.00 0.46 N ATOM 346 CA HIS A 23 -7.385 -9.536 -4.588 1.00 0.67 C ATOM 347 C HIS A 23 -8.764 -9.489 -5.255 1.00 0.83 C ATOM 348 O HIS A 23 -9.781 -9.572 -4.594 1.00 0.98 O ATOM 349 CB HIS A 23 -7.372 -8.612 -3.372 1.00 0.55 C ATOM 350 CG HIS A 23 -5.960 -8.571 -2.786 1.00 0.67 C ATOM 351 ND1 HIS A 23 -5.307 -9.574 -2.413 1.00 0.88 N ATOM 352 CD2 HIS A 23 -5.132 -7.489 -2.551 1.00 0.67 C ATOM 353 CE1 HIS A 23 -4.163 -9.242 -1.969 1.00 0.97 C ATOM 354 NE2 HIS A 23 -3.964 -7.928 -2.019 1.00 0.87 N ATOM 0 H HIS A 23 -6.175 -8.081 -5.584 1.00 0.46 H new ATOM 0 HA HIS A 23 -7.179 -10.560 -4.278 1.00 0.67 H new ATOM 0 HB2 HIS A 23 -7.689 -7.609 -3.659 1.00 0.55 H new ATOM 0 HB3 HIS A 23 -8.079 -8.967 -2.623 1.00 0.55 H new ATOM 0 HD1 HIS A 23 -5.650 -10.534 -2.460 1.00 0.88 H new ATOM 0 HD2 HIS A 23 -5.376 -6.458 -2.758 1.00 0.67 H new ATOM 0 HE1 HIS A 23 -3.436 -9.947 -1.594 1.00 0.97 H new ATOM 362 N ASN A 24 -8.766 -9.357 -6.554 1.00 1.14 N ATOM 363 CA ASN A 24 -10.066 -9.305 -7.289 1.00 1.54 C ATOM 364 C ASN A 24 -10.984 -8.241 -6.676 1.00 1.15 C ATOM 365 O ASN A 24 -12.151 -8.486 -6.443 1.00 1.00 O ATOM 366 CB ASN A 24 -10.744 -10.672 -7.205 1.00 2.01 C ATOM 367 CG ASN A 24 -9.986 -11.668 -8.086 1.00 2.74 C ATOM 368 OD1 ASN A 24 -8.715 -11.473 -8.313 1.00 3.42 O flip ATOM 369 ND2 ASN A 24 -10.541 -12.632 -8.574 1.00 2.99 N flip ATOM 0 H ASN A 24 -7.931 -9.283 -7.136 1.00 1.14 H new ATOM 0 HA ASN A 24 -9.876 -9.046 -8.331 1.00 1.54 H new ATOM 0 HB2 ASN A 24 -10.759 -11.020 -6.172 1.00 2.01 H new ATOM 0 HB3 ASN A 24 -11.781 -10.597 -7.531 1.00 2.01 H new ATOM 0 HD21 ASN A 24 -11.534 -12.791 -8.401 1.00 2.99 H new ATOM 0 HD22 ASN A 24 -10.014 -13.283 -9.157 1.00 2.99 H new ATOM 376 N LEU A 25 -10.434 -7.078 -6.430 1.00 1.06 N ATOM 377 CA LEU A 25 -11.259 -5.981 -5.835 1.00 0.85 C ATOM 378 C LEU A 25 -10.928 -4.647 -6.511 1.00 1.16 C ATOM 379 O LEU A 25 -9.859 -4.479 -7.064 1.00 1.64 O ATOM 380 CB LEU A 25 -10.957 -5.877 -4.340 1.00 0.86 C ATOM 381 CG LEU A 25 -11.741 -6.957 -3.589 1.00 1.08 C ATOM 382 CD1 LEU A 25 -11.007 -7.297 -2.290 1.00 1.42 C ATOM 383 CD2 LEU A 25 -13.138 -6.428 -3.252 1.00 1.09 C ATOM 0 H LEU A 25 -9.459 -6.842 -6.613 1.00 1.06 H new ATOM 0 HA LEU A 25 -12.315 -6.206 -5.987 1.00 0.85 H new ATOM 0 HB2 LEU A 25 -9.888 -5.999 -4.164 1.00 0.86 H new ATOM 0 HB3 LEU A 25 -11.231 -4.889 -3.970 1.00 0.86 H new ATOM 0 HG LEU A 25 -11.826 -7.848 -4.211 1.00 1.08 H new ATOM 0 HD11 LEU A 25 -11.560 -8.066 -1.750 1.00 1.42 H new ATOM 0 HD12 LEU A 25 -10.008 -7.665 -2.522 1.00 1.42 H new ATOM 0 HD13 LEU A 25 -10.930 -6.403 -1.671 1.00 1.42 H new ATOM 0 HD21 LEU A 25 -13.698 -7.195 -2.717 1.00 1.09 H new ATOM 0 HD22 LEU A 25 -13.050 -5.540 -2.626 1.00 1.09 H new ATOM 0 HD23 LEU A 25 -13.662 -6.172 -4.173 1.00 1.09 H new ATOM 395 N ASP A 26 -11.861 -3.729 -6.447 1.00 1.12 N ATOM 396 CA ASP A 26 -11.634 -2.388 -7.075 1.00 1.66 C ATOM 397 C ASP A 26 -11.580 -1.305 -5.995 1.00 1.47 C ATOM 398 O ASP A 26 -12.369 -1.307 -5.069 1.00 1.39 O ATOM 399 CB ASP A 26 -12.783 -2.091 -8.038 1.00 2.16 C ATOM 400 CG ASP A 26 -12.215 -1.785 -9.425 1.00 3.33 C ATOM 401 OD1 ASP A 26 -11.475 -2.629 -9.905 1.00 4.13 O ATOM 402 OD2 ASP A 26 -12.552 -0.727 -9.927 1.00 3.75 O ATOM 0 H ASP A 26 -12.765 -3.848 -5.990 1.00 1.12 H new ATOM 0 HA ASP A 26 -10.687 -2.395 -7.615 1.00 1.66 H new ATOM 0 HB2 ASP A 26 -13.459 -2.944 -8.090 1.00 2.16 H new ATOM 0 HB3 ASP A 26 -13.366 -1.244 -7.676 1.00 2.16 H new ATOM 407 N ALA A 27 -10.651 -0.399 -6.134 1.00 1.41 N ATOM 408 CA ALA A 27 -10.532 0.691 -5.121 1.00 1.22 C ATOM 409 C ALA A 27 -11.728 1.644 -5.225 1.00 1.30 C ATOM 410 O ALA A 27 -12.009 2.392 -4.310 1.00 1.17 O ATOM 411 CB ALA A 27 -9.239 1.466 -5.370 1.00 1.26 C ATOM 0 H ALA A 27 -9.975 -0.365 -6.897 1.00 1.41 H new ATOM 0 HA ALA A 27 -10.517 0.253 -4.123 1.00 1.22 H new ATOM 0 HB1 ALA A 27 -9.146 2.264 -4.633 1.00 1.26 H new ATOM 0 HB2 ALA A 27 -8.388 0.791 -5.283 1.00 1.26 H new ATOM 0 HB3 ALA A 27 -9.260 1.897 -6.371 1.00 1.26 H new ATOM 417 N SER A 28 -12.407 1.597 -6.338 1.00 1.53 N ATOM 418 CA SER A 28 -13.586 2.494 -6.513 1.00 1.65 C ATOM 419 C SER A 28 -14.563 2.307 -5.348 1.00 1.57 C ATOM 420 O SER A 28 -15.375 3.168 -5.070 1.00 1.61 O ATOM 421 CB SER A 28 -14.286 2.152 -7.827 1.00 1.89 C ATOM 422 OG SER A 28 -14.087 3.303 -8.636 1.00 2.54 O ATOM 0 H SER A 28 -12.200 0.984 -7.126 1.00 1.53 H new ATOM 0 HA SER A 28 -13.251 3.531 -6.532 1.00 1.65 H new ATOM 0 HB2 SER A 28 -13.857 1.262 -8.287 1.00 1.89 H new ATOM 0 HB3 SER A 28 -15.346 1.951 -7.673 1.00 1.89 H new ATOM 0 HG SER A 28 -14.509 3.166 -9.510 1.00 2.54 H new ATOM 428 N ALA A 29 -14.461 1.185 -4.692 1.00 1.49 N ATOM 429 CA ALA A 29 -15.370 0.923 -3.540 1.00 1.43 C ATOM 430 C ALA A 29 -14.687 1.334 -2.232 1.00 1.24 C ATOM 431 O ALA A 29 -15.335 1.519 -1.221 1.00 1.18 O ATOM 432 CB ALA A 29 -15.707 -0.567 -3.495 1.00 1.43 C ATOM 0 H ALA A 29 -13.793 0.443 -4.901 1.00 1.49 H new ATOM 0 HA ALA A 29 -16.284 1.504 -3.661 1.00 1.43 H new ATOM 0 HB1 ALA A 29 -16.372 -0.764 -2.654 1.00 1.43 H new ATOM 0 HB2 ALA A 29 -16.200 -0.857 -4.423 1.00 1.43 H new ATOM 0 HB3 ALA A 29 -14.790 -1.144 -3.376 1.00 1.43 H new ATOM 438 N ILE A 30 -13.388 1.467 -2.282 1.00 1.18 N ATOM 439 CA ILE A 30 -12.643 1.866 -1.052 1.00 1.00 C ATOM 440 C ILE A 30 -12.390 3.377 -1.063 1.00 1.09 C ATOM 441 O ILE A 30 -11.903 3.921 -2.035 1.00 1.39 O ATOM 442 CB ILE A 30 -11.298 1.123 -1.014 1.00 0.85 C ATOM 443 CG1 ILE A 30 -11.538 -0.393 -1.178 1.00 0.74 C ATOM 444 CG2 ILE A 30 -10.584 1.405 0.321 1.00 0.66 C ATOM 445 CD1 ILE A 30 -12.559 -0.882 -0.142 1.00 0.63 C ATOM 0 H ILE A 30 -12.815 1.318 -3.113 1.00 1.18 H new ATOM 0 HA ILE A 30 -13.233 1.609 -0.172 1.00 1.00 H new ATOM 0 HB ILE A 30 -10.668 1.474 -1.832 1.00 0.85 H new ATOM 0 HG12 ILE A 30 -11.900 -0.605 -2.184 1.00 0.74 H new ATOM 0 HG13 ILE A 30 -10.599 -0.933 -1.057 1.00 0.74 H new ATOM 0 HG21 ILE A 30 -9.631 0.876 0.343 1.00 0.66 H new ATOM 0 HG22 ILE A 30 -10.407 2.476 0.420 1.00 0.66 H new ATOM 0 HG23 ILE A 30 -11.208 1.063 1.147 1.00 0.66 H new ATOM 0 HD11 ILE A 30 -12.720 -1.953 -0.267 1.00 0.63 H new ATOM 0 HD12 ILE A 30 -12.181 -0.687 0.862 1.00 0.63 H new ATOM 0 HD13 ILE A 30 -13.502 -0.354 -0.283 1.00 0.63 H new ATOM 457 N LYS A 31 -12.727 4.024 0.018 1.00 0.89 N ATOM 458 CA LYS A 31 -12.514 5.499 0.084 1.00 0.95 C ATOM 459 C LYS A 31 -11.134 5.810 0.675 1.00 0.59 C ATOM 460 O LYS A 31 -10.788 5.328 1.735 1.00 0.22 O ATOM 461 CB LYS A 31 -13.598 6.123 0.960 1.00 1.11 C ATOM 462 CG LYS A 31 -13.432 7.654 0.952 1.00 2.47 C ATOM 463 CD LYS A 31 -14.726 8.328 0.464 1.00 3.32 C ATOM 464 CE LYS A 31 -14.828 8.188 -1.059 1.00 4.74 C ATOM 465 NZ LYS A 31 -13.770 8.999 -1.727 1.00 6.11 N ATOM 0 H LYS A 31 -13.137 3.602 0.851 1.00 0.89 H new ATOM 0 HA LYS A 31 -12.566 5.914 -0.923 1.00 0.95 H new ATOM 0 HB2 LYS A 31 -14.586 5.850 0.588 1.00 1.11 H new ATOM 0 HB3 LYS A 31 -13.524 5.742 1.979 1.00 1.11 H new ATOM 0 HG2 LYS A 31 -13.186 8.005 1.954 1.00 2.47 H new ATOM 0 HG3 LYS A 31 -12.601 7.933 0.304 1.00 2.47 H new ATOM 0 HD2 LYS A 31 -15.591 7.868 0.942 1.00 3.32 H new ATOM 0 HD3 LYS A 31 -14.729 9.381 0.745 1.00 3.32 H new ATOM 0 HE2 LYS A 31 -14.725 7.140 -1.342 1.00 4.74 H new ATOM 0 HE3 LYS A 31 -15.812 8.514 -1.396 1.00 4.74 H new ATOM 0 HZ1 LYS A 31 -14.085 9.261 -2.683 1.00 6.11 H new ATOM 0 HZ2 LYS A 31 -13.592 9.861 -1.173 1.00 6.11 H new ATOM 0 HZ3 LYS A 31 -12.894 8.442 -1.792 1.00 6.11 H new ATOM 479 N GLY A 32 -10.379 6.610 -0.027 1.00 0.85 N ATOM 480 CA GLY A 32 -9.021 6.966 0.475 1.00 0.76 C ATOM 481 C GLY A 32 -9.054 8.318 1.189 1.00 0.64 C ATOM 482 O GLY A 32 -9.544 9.293 0.656 1.00 0.55 O ATOM 0 H GLY A 32 -10.640 7.030 -0.919 1.00 0.85 H new ATOM 0 HA2 GLY A 32 -8.665 6.195 1.159 1.00 0.76 H new ATOM 0 HA3 GLY A 32 -8.317 7.004 -0.357 1.00 0.76 H new ATOM 486 N THR A 33 -8.531 8.349 2.385 1.00 0.71 N ATOM 487 CA THR A 33 -8.524 9.630 3.151 1.00 0.62 C ATOM 488 C THR A 33 -7.176 10.340 2.986 1.00 0.65 C ATOM 489 O THR A 33 -7.047 11.257 2.200 1.00 1.43 O ATOM 490 CB THR A 33 -8.765 9.328 4.632 1.00 0.77 C ATOM 491 OG1 THR A 33 -7.998 8.157 4.893 1.00 0.82 O ATOM 492 CG2 THR A 33 -10.214 8.927 4.892 1.00 0.78 C ATOM 0 H THR A 33 -8.112 7.551 2.862 1.00 0.71 H new ATOM 0 HA THR A 33 -9.312 10.280 2.770 1.00 0.62 H new ATOM 0 HB THR A 33 -8.516 10.201 5.235 1.00 0.77 H new ATOM 0 HG1 THR A 33 -8.102 7.901 5.833 1.00 0.82 H new ATOM 0 HG21 THR A 33 -10.349 8.720 5.954 1.00 0.78 H new ATOM 0 HG22 THR A 33 -10.876 9.740 4.594 1.00 0.78 H new ATOM 0 HG23 THR A 33 -10.454 8.034 4.315 1.00 0.78 H new ATOM 500 N GLY A 34 -6.200 9.899 3.731 1.00 1.44 N ATOM 501 CA GLY A 34 -4.858 10.537 3.629 1.00 1.42 C ATOM 502 C GLY A 34 -4.984 12.060 3.705 1.00 1.39 C ATOM 503 O GLY A 34 -5.988 12.580 4.149 1.00 1.64 O ATOM 0 H GLY A 34 -6.272 9.132 4.400 1.00 1.44 H new ATOM 0 HA2 GLY A 34 -4.216 10.178 4.433 1.00 1.42 H new ATOM 0 HA3 GLY A 34 -4.383 10.251 2.690 1.00 1.42 H new ATOM 507 N VAL A 35 -3.962 12.744 3.268 1.00 1.15 N ATOM 508 CA VAL A 35 -4.009 14.236 3.308 1.00 1.16 C ATOM 509 C VAL A 35 -5.357 14.735 2.779 1.00 1.62 C ATOM 510 O VAL A 35 -5.866 15.745 3.224 1.00 2.87 O ATOM 511 CB VAL A 35 -2.882 14.795 2.441 1.00 0.82 C ATOM 512 CG1 VAL A 35 -2.575 16.229 2.879 1.00 0.98 C ATOM 513 CG2 VAL A 35 -1.630 13.934 2.624 1.00 1.09 C ATOM 0 H VAL A 35 -3.105 12.341 2.889 1.00 1.15 H new ATOM 0 HA VAL A 35 -3.887 14.573 4.337 1.00 1.16 H new ATOM 0 HB VAL A 35 -3.184 14.786 1.394 1.00 0.82 H new ATOM 0 HG11 VAL A 35 -1.771 16.633 2.264 1.00 0.98 H new ATOM 0 HG12 VAL A 35 -3.467 16.844 2.761 1.00 0.98 H new ATOM 0 HG13 VAL A 35 -2.268 16.232 3.925 1.00 0.98 H new ATOM 0 HG21 VAL A 35 -0.823 14.329 2.007 1.00 1.09 H new ATOM 0 HG22 VAL A 35 -1.327 13.950 3.671 1.00 1.09 H new ATOM 0 HG23 VAL A 35 -1.847 12.909 2.325 1.00 1.09 H new ATOM 523 N GLY A 36 -5.904 14.016 1.838 1.00 1.02 N ATOM 524 CA GLY A 36 -7.216 14.433 1.269 1.00 1.68 C ATOM 525 C GLY A 36 -7.488 13.695 -0.044 1.00 0.78 C ATOM 526 O GLY A 36 -8.099 14.232 -0.946 1.00 0.70 O ATOM 0 H GLY A 36 -5.504 13.166 1.442 1.00 1.02 H new ATOM 0 HA2 GLY A 36 -8.012 14.223 1.983 1.00 1.68 H new ATOM 0 HA3 GLY A 36 -7.219 15.509 1.096 1.00 1.68 H new ATOM 530 N GLY A 37 -7.029 12.475 -0.122 1.00 0.75 N ATOM 531 CA GLY A 37 -7.253 11.688 -1.367 1.00 1.32 C ATOM 532 C GLY A 37 -6.138 10.659 -1.555 1.00 1.65 C ATOM 533 O GLY A 37 -6.290 9.701 -2.288 1.00 2.10 O ATOM 0 H GLY A 37 -6.514 11.994 0.615 1.00 0.75 H new ATOM 0 HA2 GLY A 37 -8.218 11.183 -1.317 1.00 1.32 H new ATOM 0 HA3 GLY A 37 -7.288 12.357 -2.227 1.00 1.32 H new ATOM 537 N ARG A 38 -5.037 10.875 -0.888 1.00 1.68 N ATOM 538 CA ARG A 38 -3.900 9.916 -1.018 1.00 2.27 C ATOM 539 C ARG A 38 -4.314 8.532 -0.508 1.00 1.99 C ATOM 540 O ARG A 38 -4.410 8.308 0.683 1.00 1.97 O ATOM 541 CB ARG A 38 -2.716 10.431 -0.199 1.00 2.60 C ATOM 542 CG ARG A 38 -1.864 11.358 -1.074 1.00 2.77 C ATOM 543 CD ARG A 38 -0.930 10.520 -1.956 1.00 2.37 C ATOM 544 NE ARG A 38 0.430 10.507 -1.345 1.00 3.45 N ATOM 545 CZ ARG A 38 1.329 11.355 -1.767 1.00 3.78 C ATOM 546 NH1 ARG A 38 1.680 11.331 -3.023 1.00 3.68 N ATOM 547 NH2 ARG A 38 1.846 12.199 -0.916 1.00 4.57 N ATOM 0 H ARG A 38 -4.875 11.666 -0.264 1.00 1.68 H new ATOM 0 HA ARG A 38 -3.617 9.833 -2.067 1.00 2.27 H new ATOM 0 HB2 ARG A 38 -3.072 10.967 0.680 1.00 2.60 H new ATOM 0 HB3 ARG A 38 -2.115 9.595 0.159 1.00 2.60 H new ATOM 0 HG2 ARG A 38 -2.508 11.980 -1.697 1.00 2.77 H new ATOM 0 HG3 ARG A 38 -1.280 12.032 -0.447 1.00 2.77 H new ATOM 0 HD2 ARG A 38 -1.311 9.503 -2.049 1.00 2.37 H new ATOM 0 HD3 ARG A 38 -0.887 10.937 -2.962 1.00 2.37 H new ATOM 0 HE ARG A 38 0.656 9.842 -0.605 1.00 3.45 H new ATOM 0 HH11 ARG A 38 1.254 10.657 -3.659 1.00 3.68 H new ATOM 0 HH12 ARG A 38 2.381 11.986 -3.369 1.00 3.68 H new ATOM 0 HH21 ARG A 38 1.546 12.188 0.059 1.00 4.57 H new ATOM 0 HH22 ARG A 38 2.550 12.869 -1.226 1.00 4.57 H new ATOM 561 N LEU A 39 -4.552 7.632 -1.424 1.00 1.81 N ATOM 562 CA LEU A 39 -4.961 6.256 -1.014 1.00 1.53 C ATOM 563 C LEU A 39 -3.798 5.551 -0.305 1.00 1.52 C ATOM 564 O LEU A 39 -2.790 5.251 -0.913 1.00 1.68 O ATOM 565 CB LEU A 39 -5.365 5.466 -2.269 1.00 1.60 C ATOM 566 CG LEU A 39 -5.781 4.035 -1.883 1.00 1.38 C ATOM 567 CD1 LEU A 39 -6.977 4.087 -0.929 1.00 1.25 C ATOM 568 CD2 LEU A 39 -6.189 3.277 -3.149 1.00 1.34 C ATOM 0 H LEU A 39 -4.482 7.787 -2.430 1.00 1.81 H new ATOM 0 HA LEU A 39 -5.804 6.313 -0.325 1.00 1.53 H new ATOM 0 HB2 LEU A 39 -6.189 5.969 -2.775 1.00 1.60 H new ATOM 0 HB3 LEU A 39 -4.532 5.434 -2.972 1.00 1.60 H new ATOM 0 HG LEU A 39 -4.946 3.532 -1.395 1.00 1.38 H new ATOM 0 HD11 LEU A 39 -7.270 3.073 -0.657 1.00 1.25 H new ATOM 0 HD12 LEU A 39 -6.702 4.639 -0.030 1.00 1.25 H new ATOM 0 HD13 LEU A 39 -7.812 4.587 -1.420 1.00 1.25 H new ATOM 0 HD21 LEU A 39 -6.485 2.262 -2.886 1.00 1.34 H new ATOM 0 HD22 LEU A 39 -7.026 3.788 -3.625 1.00 1.34 H new ATOM 0 HD23 LEU A 39 -5.346 3.241 -3.839 1.00 1.34 H new ATOM 580 N THR A 40 -3.966 5.303 0.966 1.00 1.40 N ATOM 581 CA THR A 40 -2.882 4.617 1.729 1.00 1.49 C ATOM 582 C THR A 40 -3.168 3.113 1.820 1.00 1.26 C ATOM 583 O THR A 40 -3.994 2.592 1.096 1.00 1.03 O ATOM 584 CB THR A 40 -2.811 5.208 3.139 1.00 1.51 C ATOM 585 OG1 THR A 40 -4.107 4.996 3.688 1.00 1.11 O ATOM 586 CG2 THR A 40 -2.629 6.723 3.103 1.00 1.72 C ATOM 0 H THR A 40 -4.798 5.543 1.505 1.00 1.40 H new ATOM 0 HA THR A 40 -1.932 4.765 1.215 1.00 1.49 H new ATOM 0 HB THR A 40 -1.986 4.757 3.690 1.00 1.51 H new ATOM 0 HG1 THR A 40 -4.138 5.352 4.601 1.00 1.11 H new ATOM 0 HG21 THR A 40 -2.583 7.108 4.122 1.00 1.72 H new ATOM 0 HG22 THR A 40 -1.704 6.966 2.581 1.00 1.72 H new ATOM 0 HG23 THR A 40 -3.471 7.178 2.581 1.00 1.72 H new ATOM 594 N ARG A 41 -2.478 2.450 2.707 1.00 1.40 N ATOM 595 CA ARG A 41 -2.695 0.981 2.859 1.00 1.25 C ATOM 596 C ARG A 41 -3.665 0.705 4.014 1.00 1.10 C ATOM 597 O ARG A 41 -4.409 -0.254 3.988 1.00 0.94 O ATOM 598 CB ARG A 41 -1.355 0.305 3.147 1.00 1.52 C ATOM 599 CG ARG A 41 -1.566 -1.207 3.249 1.00 1.61 C ATOM 600 CD ARG A 41 -1.260 -1.661 4.678 1.00 2.88 C ATOM 601 NE ARG A 41 0.196 -1.483 4.940 1.00 2.72 N ATOM 602 CZ ARG A 41 0.603 -1.232 6.155 1.00 3.59 C ATOM 603 NH1 ARG A 41 -0.110 -1.662 7.160 1.00 4.41 N ATOM 604 NH2 ARG A 41 1.708 -0.560 6.324 1.00 3.89 N ATOM 0 H ARG A 41 -1.779 2.856 3.329 1.00 1.40 H new ATOM 0 HA ARG A 41 -3.122 0.584 1.938 1.00 1.25 H new ATOM 0 HB2 ARG A 41 -0.642 0.532 2.355 1.00 1.52 H new ATOM 0 HB3 ARG A 41 -0.933 0.689 4.076 1.00 1.52 H new ATOM 0 HG2 ARG A 41 -2.592 -1.462 2.985 1.00 1.61 H new ATOM 0 HG3 ARG A 41 -0.917 -1.725 2.543 1.00 1.61 H new ATOM 0 HD2 ARG A 41 -1.845 -1.080 5.391 1.00 2.88 H new ATOM 0 HD3 ARG A 41 -1.542 -2.706 4.810 1.00 2.88 H new ATOM 0 HE ARG A 41 0.869 -1.557 4.177 1.00 2.72 H new ATOM 0 HH11 ARG A 41 -0.969 -2.184 6.989 1.00 4.41 H new ATOM 0 HH12 ARG A 41 0.192 -1.476 8.116 1.00 4.41 H new ATOM 0 HH21 ARG A 41 2.239 -0.240 5.514 1.00 3.89 H new ATOM 0 HH22 ARG A 41 2.041 -0.355 7.266 1.00 3.89 H new ATOM 618 N GLU A 42 -3.634 1.556 5.004 1.00 1.26 N ATOM 619 CA GLU A 42 -4.546 1.358 6.168 1.00 1.19 C ATOM 620 C GLU A 42 -6.005 1.527 5.733 1.00 0.87 C ATOM 621 O GLU A 42 -6.911 1.419 6.536 1.00 0.91 O ATOM 622 CB GLU A 42 -4.212 2.389 7.246 1.00 1.40 C ATOM 623 CG GLU A 42 -2.826 2.085 7.818 1.00 1.29 C ATOM 624 CD GLU A 42 -2.488 3.114 8.898 1.00 1.65 C ATOM 625 OE1 GLU A 42 -3.354 3.329 9.730 1.00 2.49 O ATOM 626 OE2 GLU A 42 -1.383 3.626 8.830 1.00 1.66 O ATOM 0 H GLU A 42 -3.024 2.372 5.058 1.00 1.26 H new ATOM 0 HA GLU A 42 -4.411 0.351 6.562 1.00 1.19 H new ATOM 0 HB2 GLU A 42 -4.232 3.394 6.824 1.00 1.40 H new ATOM 0 HB3 GLU A 42 -4.960 2.360 8.038 1.00 1.40 H new ATOM 0 HG2 GLU A 42 -2.806 1.080 8.238 1.00 1.29 H new ATOM 0 HG3 GLU A 42 -2.078 2.114 7.025 1.00 1.29 H new ATOM 633 N ASP A 43 -6.200 1.787 4.469 1.00 0.63 N ATOM 634 CA ASP A 43 -7.593 1.965 3.963 1.00 0.34 C ATOM 635 C ASP A 43 -8.108 0.654 3.360 1.00 0.31 C ATOM 636 O ASP A 43 -9.210 0.228 3.643 1.00 0.29 O ATOM 637 CB ASP A 43 -7.600 3.055 2.894 1.00 0.37 C ATOM 638 CG ASP A 43 -7.605 4.427 3.571 1.00 0.28 C ATOM 639 OD1 ASP A 43 -8.496 4.628 4.380 1.00 0.92 O ATOM 640 OD2 ASP A 43 -6.718 5.197 3.241 1.00 0.89 O ATOM 0 H ASP A 43 -5.464 1.883 3.770 1.00 0.63 H new ATOM 0 HA ASP A 43 -8.242 2.251 4.790 1.00 0.34 H new ATOM 0 HB2 ASP A 43 -6.725 2.957 2.252 1.00 0.37 H new ATOM 0 HB3 ASP A 43 -8.477 2.949 2.255 1.00 0.37 H new ATOM 645 N VAL A 44 -7.297 0.042 2.542 1.00 0.38 N ATOM 646 CA VAL A 44 -7.722 -1.243 1.913 1.00 0.36 C ATOM 647 C VAL A 44 -7.446 -2.414 2.863 1.00 0.40 C ATOM 648 O VAL A 44 -7.900 -3.518 2.642 1.00 0.25 O ATOM 649 CB VAL A 44 -6.943 -1.445 0.614 1.00 0.38 C ATOM 650 CG1 VAL A 44 -7.670 -2.473 -0.255 1.00 0.28 C ATOM 651 CG2 VAL A 44 -6.865 -0.115 -0.139 1.00 0.63 C ATOM 0 H VAL A 44 -6.367 0.371 2.283 1.00 0.38 H new ATOM 0 HA VAL A 44 -8.791 -1.205 1.703 1.00 0.36 H new ATOM 0 HB VAL A 44 -5.937 -1.800 0.840 1.00 0.38 H new ATOM 0 HG11 VAL A 44 -7.118 -2.620 -1.183 1.00 0.28 H new ATOM 0 HG12 VAL A 44 -7.738 -3.420 0.281 1.00 0.28 H new ATOM 0 HG13 VAL A 44 -8.673 -2.112 -0.483 1.00 0.28 H new ATOM 0 HG21 VAL A 44 -6.310 -0.254 -1.067 1.00 0.63 H new ATOM 0 HG22 VAL A 44 -7.872 0.233 -0.368 1.00 0.63 H new ATOM 0 HG23 VAL A 44 -6.357 0.624 0.480 1.00 0.63 H new ATOM 661 N GLU A 45 -6.704 -2.144 3.904 1.00 0.69 N ATOM 662 CA GLU A 45 -6.386 -3.229 4.879 1.00 0.78 C ATOM 663 C GLU A 45 -7.635 -3.589 5.693 1.00 0.77 C ATOM 664 O GLU A 45 -7.909 -4.749 5.931 1.00 0.80 O ATOM 665 CB GLU A 45 -5.284 -2.747 5.822 1.00 0.92 C ATOM 666 CG GLU A 45 -4.734 -3.942 6.606 1.00 1.23 C ATOM 667 CD GLU A 45 -4.052 -3.441 7.880 1.00 1.67 C ATOM 668 OE1 GLU A 45 -3.701 -2.273 7.883 1.00 1.80 O ATOM 669 OE2 GLU A 45 -3.922 -4.254 8.780 1.00 2.36 O ATOM 0 H GLU A 45 -6.308 -1.229 4.121 1.00 0.69 H new ATOM 0 HA GLU A 45 -6.050 -4.113 4.337 1.00 0.78 H new ATOM 0 HB2 GLU A 45 -4.485 -2.271 5.254 1.00 0.92 H new ATOM 0 HB3 GLU A 45 -5.678 -1.997 6.508 1.00 0.92 H new ATOM 0 HG2 GLU A 45 -5.542 -4.629 6.858 1.00 1.23 H new ATOM 0 HG3 GLU A 45 -4.023 -4.497 5.994 1.00 1.23 H new ATOM 676 N LYS A 46 -8.364 -2.587 6.101 1.00 0.75 N ATOM 677 CA LYS A 46 -9.596 -2.854 6.900 1.00 0.81 C ATOM 678 C LYS A 46 -10.711 -3.387 5.993 1.00 0.73 C ATOM 679 O LYS A 46 -11.872 -3.360 6.354 1.00 0.96 O ATOM 680 CB LYS A 46 -10.054 -1.555 7.564 1.00 0.84 C ATOM 681 CG LYS A 46 -10.805 -0.702 6.538 1.00 2.42 C ATOM 682 CD LYS A 46 -10.719 0.768 6.949 1.00 2.69 C ATOM 683 CE LYS A 46 -11.644 1.594 6.053 1.00 4.56 C ATOM 684 NZ LYS A 46 -12.822 2.080 6.825 1.00 5.21 N ATOM 0 H LYS A 46 -8.164 -1.604 5.919 1.00 0.75 H new ATOM 0 HA LYS A 46 -9.375 -3.602 7.661 1.00 0.81 H new ATOM 0 HB2 LYS A 46 -10.700 -1.775 8.414 1.00 0.84 H new ATOM 0 HB3 LYS A 46 -9.194 -1.007 7.950 1.00 0.84 H new ATOM 0 HG2 LYS A 46 -10.374 -0.841 5.546 1.00 2.42 H new ATOM 0 HG3 LYS A 46 -11.847 -1.016 6.479 1.00 2.42 H new ATOM 0 HD2 LYS A 46 -11.006 0.884 7.994 1.00 2.69 H new ATOM 0 HD3 LYS A 46 -9.693 1.124 6.859 1.00 2.69 H new ATOM 0 HE2 LYS A 46 -11.098 2.442 5.640 1.00 4.56 H new ATOM 0 HE3 LYS A 46 -11.979 0.989 5.210 1.00 4.56 H new ATOM 0 HZ1 LYS A 46 -13.439 2.639 6.202 1.00 5.21 H new ATOM 0 HZ2 LYS A 46 -13.352 1.267 7.198 1.00 5.21 H new ATOM 0 HZ3 LYS A 46 -12.498 2.674 7.615 1.00 5.21 H new ATOM 698 N HIS A 47 -10.328 -3.861 4.834 1.00 0.47 N ATOM 699 CA HIS A 47 -11.344 -4.404 3.878 1.00 0.37 C ATOM 700 C HIS A 47 -10.912 -5.787 3.383 1.00 0.30 C ATOM 701 O HIS A 47 -11.691 -6.720 3.376 1.00 0.21 O ATOM 702 CB HIS A 47 -11.468 -3.454 2.688 1.00 0.42 C ATOM 703 CG HIS A 47 -12.438 -4.049 1.665 1.00 0.34 C ATOM 704 ND1 HIS A 47 -13.638 -3.712 1.535 1.00 0.87 N ATOM 705 CD2 HIS A 47 -12.227 -5.030 0.714 1.00 0.69 C ATOM 706 CE1 HIS A 47 -14.205 -4.373 0.608 1.00 1.20 C ATOM 707 NE2 HIS A 47 -13.377 -5.239 0.026 1.00 1.17 N ATOM 0 H HIS A 47 -9.362 -3.896 4.509 1.00 0.47 H new ATOM 0 HA HIS A 47 -12.305 -4.493 4.385 1.00 0.37 H new ATOM 0 HB2 HIS A 47 -11.825 -2.480 3.021 1.00 0.42 H new ATOM 0 HB3 HIS A 47 -10.491 -3.296 2.231 1.00 0.42 H new ATOM 0 HD1 HIS A 47 -14.100 -3.000 2.100 1.00 0.87 H new ATOM 0 HD2 HIS A 47 -11.294 -5.548 0.546 1.00 0.69 H new ATOM 0 HE1 HIS A 47 -15.240 -4.247 0.325 1.00 1.20 H new ATOM 715 N LEU A 48 -9.676 -5.888 2.977 1.00 0.58 N ATOM 716 CA LEU A 48 -9.174 -7.201 2.478 1.00 0.75 C ATOM 717 C LEU A 48 -9.582 -8.325 3.438 1.00 0.87 C ATOM 718 O LEU A 48 -9.062 -8.430 4.532 1.00 0.59 O ATOM 719 CB LEU A 48 -7.651 -7.145 2.375 1.00 0.67 C ATOM 720 CG LEU A 48 -7.264 -6.605 0.997 1.00 0.78 C ATOM 721 CD1 LEU A 48 -5.887 -5.943 1.084 1.00 0.84 C ATOM 722 CD2 LEU A 48 -7.204 -7.765 0.002 1.00 0.89 C ATOM 0 H LEU A 48 -8.997 -5.127 2.969 1.00 0.58 H new ATOM 0 HA LEU A 48 -9.607 -7.403 1.498 1.00 0.75 H new ATOM 0 HB2 LEU A 48 -7.244 -6.505 3.158 1.00 0.67 H new ATOM 0 HB3 LEU A 48 -7.227 -8.138 2.523 1.00 0.67 H new ATOM 0 HG LEU A 48 -8.002 -5.874 0.667 1.00 0.78 H new ATOM 0 HD11 LEU A 48 -5.607 -5.556 0.104 1.00 0.84 H new ATOM 0 HD12 LEU A 48 -5.922 -5.123 1.801 1.00 0.84 H new ATOM 0 HD13 LEU A 48 -5.150 -6.678 1.409 1.00 0.84 H new ATOM 0 HD21 LEU A 48 -6.929 -7.386 -0.982 1.00 0.89 H new ATOM 0 HD22 LEU A 48 -6.460 -8.490 0.333 1.00 0.89 H new ATOM 0 HD23 LEU A 48 -8.180 -8.247 -0.055 1.00 0.89 H new