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 -16:sc= 0.735 USER MOD Single : A 23 HIS : no HE2:sc= -3.13 X(o=-3.1,f=-3.1!) USER MOD Single : A 24 ASN :FLIP amide:sc= -4.12! C(o=-5.1!,f=-4.1!) 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= 0.0922 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.327 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.399 K(o=-0.4,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.532 0.280 -0.511 1.00 1.69 N ATOM 181 CA SER A 13 4.918 -1.130 -0.830 1.00 2.17 C ATOM 182 C SER A 13 5.146 -1.283 -2.360 1.00 2.14 C ATOM 183 O SER A 13 4.530 -0.587 -3.139 1.00 1.74 O ATOM 184 CB SER A 13 3.786 -2.062 -0.393 1.00 2.12 C ATOM 185 OG SER A 13 2.796 -1.185 0.124 1.00 2.78 O ATOM 0 HA SER A 13 5.839 -1.384 -0.305 1.00 2.17 H new ATOM 0 HB2 SER A 13 3.404 -2.645 -1.231 1.00 2.12 H new ATOM 0 HB3 SER A 13 4.123 -2.772 0.362 1.00 2.12 H new ATOM 0 HG SER A 13 3.194 -0.305 0.291 1.00 2.78 H new ATOM 191 N PRO A 14 6.032 -2.195 -2.766 1.00 2.79 N ATOM 192 CA PRO A 14 6.298 -2.413 -4.199 1.00 2.95 C ATOM 193 C PRO A 14 5.040 -2.920 -4.916 1.00 2.25 C ATOM 194 O PRO A 14 4.660 -2.408 -5.951 1.00 2.04 O ATOM 195 CB PRO A 14 7.392 -3.487 -4.248 1.00 3.73 C ATOM 196 CG PRO A 14 7.629 -3.976 -2.790 1.00 4.12 C ATOM 197 CD PRO A 14 6.826 -3.051 -1.859 1.00 3.54 C ATOM 0 HA PRO A 14 6.599 -1.490 -4.694 1.00 2.95 H new ATOM 0 HB2 PRO A 14 7.087 -4.316 -4.886 1.00 3.73 H new ATOM 0 HB3 PRO A 14 8.311 -3.080 -4.671 1.00 3.73 H new ATOM 0 HG2 PRO A 14 7.306 -5.011 -2.675 1.00 4.12 H new ATOM 0 HG3 PRO A 14 8.690 -3.944 -2.542 1.00 4.12 H new ATOM 0 HD2 PRO A 14 6.182 -3.624 -1.192 1.00 3.54 H new ATOM 0 HD3 PRO A 14 7.486 -2.454 -1.230 1.00 3.54 H new ATOM 205 N ALA A 15 4.426 -3.920 -4.345 1.00 2.04 N ATOM 206 CA ALA A 15 3.200 -4.494 -4.979 1.00 1.39 C ATOM 207 C ALA A 15 2.025 -3.511 -4.893 1.00 0.91 C ATOM 208 O ALA A 15 0.979 -3.751 -5.464 1.00 0.40 O ATOM 209 CB ALA A 15 2.830 -5.789 -4.260 1.00 1.52 C ATOM 0 H ALA A 15 4.716 -4.363 -3.473 1.00 2.04 H new ATOM 0 HA ALA A 15 3.408 -4.689 -6.031 1.00 1.39 H new ATOM 0 HB1 ALA A 15 1.936 -6.216 -4.716 1.00 1.52 H new ATOM 0 HB2 ALA A 15 3.653 -6.499 -4.342 1.00 1.52 H new ATOM 0 HB3 ALA A 15 2.636 -5.579 -3.208 1.00 1.52 H new ATOM 215 N ILE A 16 2.213 -2.431 -4.185 1.00 1.16 N ATOM 216 CA ILE A 16 1.099 -1.441 -4.066 1.00 0.93 C ATOM 217 C ILE A 16 0.478 -1.180 -5.441 1.00 1.09 C ATOM 218 O ILE A 16 -0.666 -0.783 -5.544 1.00 1.12 O ATOM 219 CB ILE A 16 1.636 -0.127 -3.497 1.00 1.19 C ATOM 220 CG1 ILE A 16 0.449 0.809 -3.221 1.00 1.14 C ATOM 221 CG2 ILE A 16 2.579 0.517 -4.519 1.00 1.87 C ATOM 222 CD1 ILE A 16 0.956 2.093 -2.560 1.00 1.43 C ATOM 0 H ILE A 16 3.073 -2.191 -3.691 1.00 1.16 H new ATOM 0 HA ILE A 16 0.338 -1.846 -3.399 1.00 0.93 H new ATOM 0 HB ILE A 16 2.183 -0.310 -2.572 1.00 1.19 H new ATOM 0 HG12 ILE A 16 -0.066 1.045 -4.152 1.00 1.14 H new ATOM 0 HG13 ILE A 16 -0.275 0.315 -2.573 1.00 1.14 H new ATOM 0 HG21 ILE A 16 2.965 1.454 -4.118 1.00 1.87 H new ATOM 0 HG22 ILE A 16 3.409 -0.159 -4.724 1.00 1.87 H new ATOM 0 HG23 ILE A 16 2.035 0.714 -5.443 1.00 1.87 H new ATOM 0 HD11 ILE A 16 0.115 2.758 -2.364 1.00 1.43 H new ATOM 0 HD12 ILE A 16 1.451 1.848 -1.621 1.00 1.43 H new ATOM 0 HD13 ILE A 16 1.663 2.589 -3.224 1.00 1.43 H new ATOM 234 N ARG A 17 1.248 -1.407 -6.469 1.00 1.36 N ATOM 235 CA ARG A 17 0.719 -1.178 -7.845 1.00 1.58 C ATOM 236 C ARG A 17 0.010 -2.436 -8.353 1.00 1.40 C ATOM 237 O ARG A 17 -1.033 -2.359 -8.970 1.00 1.50 O ATOM 238 CB ARG A 17 1.880 -0.834 -8.777 1.00 1.95 C ATOM 239 CG ARG A 17 2.552 0.452 -8.290 1.00 2.30 C ATOM 240 CD ARG A 17 3.685 0.820 -9.251 1.00 3.17 C ATOM 241 NE ARG A 17 4.821 -0.121 -9.048 1.00 4.75 N ATOM 242 CZ ARG A 17 5.752 -0.208 -9.958 1.00 5.72 C ATOM 243 NH1 ARG A 17 5.865 0.749 -10.839 1.00 5.54 N ATOM 244 NH2 ARG A 17 6.542 -1.248 -9.957 1.00 7.02 N ATOM 0 H ARG A 17 2.212 -1.738 -6.419 1.00 1.36 H new ATOM 0 HA ARG A 17 0.005 -0.355 -7.824 1.00 1.58 H new ATOM 0 HB2 ARG A 17 2.601 -1.651 -8.796 1.00 1.95 H new ATOM 0 HB3 ARG A 17 1.518 -0.705 -9.797 1.00 1.95 H new ATOM 0 HG2 ARG A 17 1.824 1.261 -8.240 1.00 2.30 H new ATOM 0 HG3 ARG A 17 2.944 0.313 -7.282 1.00 2.30 H new ATOM 0 HD2 ARG A 17 3.335 0.770 -10.282 1.00 3.17 H new ATOM 0 HD3 ARG A 17 4.010 1.845 -9.074 1.00 3.17 H new ATOM 0 HE ARG A 17 4.871 -0.693 -8.205 1.00 4.75 H new ATOM 0 HH11 ARG A 17 5.231 1.548 -10.808 1.00 5.54 H new ATOM 0 HH12 ARG A 17 6.587 0.698 -11.558 1.00 5.54 H new ATOM 0 HH21 ARG A 17 6.426 -1.976 -9.252 1.00 7.02 H new ATOM 0 HH22 ARG A 17 7.275 -1.332 -10.661 1.00 7.02 H new ATOM 258 N ARG A 18 0.596 -3.572 -8.083 1.00 1.23 N ATOM 259 CA ARG A 18 -0.029 -4.848 -8.542 1.00 1.03 C ATOM 260 C ARG A 18 -0.861 -5.463 -7.413 1.00 0.93 C ATOM 261 O ARG A 18 -1.027 -6.665 -7.344 1.00 1.28 O ATOM 262 CB ARG A 18 1.071 -5.823 -8.956 1.00 0.97 C ATOM 263 CG ARG A 18 2.065 -5.102 -9.869 1.00 1.33 C ATOM 264 CD ARG A 18 2.596 -6.088 -10.911 1.00 1.43 C ATOM 265 NE ARG A 18 3.607 -5.397 -11.760 1.00 1.97 N ATOM 266 CZ ARG A 18 4.848 -5.797 -11.733 1.00 2.71 C ATOM 267 NH1 ARG A 18 5.102 -7.074 -11.818 1.00 2.94 N ATOM 268 NH2 ARG A 18 5.796 -4.907 -11.620 1.00 3.50 N ATOM 0 H ARG A 18 1.472 -3.673 -7.570 1.00 1.23 H new ATOM 0 HA ARG A 18 -0.682 -4.645 -9.390 1.00 1.03 H new ATOM 0 HB2 ARG A 18 1.583 -6.209 -8.074 1.00 0.97 H new ATOM 0 HB3 ARG A 18 0.639 -6.679 -9.474 1.00 0.97 H new ATOM 0 HG2 ARG A 18 1.580 -4.260 -10.362 1.00 1.33 H new ATOM 0 HG3 ARG A 18 2.889 -4.696 -9.282 1.00 1.33 H new ATOM 0 HD2 ARG A 18 3.044 -6.951 -10.419 1.00 1.43 H new ATOM 0 HD3 ARG A 18 1.778 -6.461 -11.527 1.00 1.43 H new ATOM 0 HE ARG A 18 3.331 -4.618 -12.357 1.00 1.97 H new ATOM 0 HH11 ARG A 18 4.336 -7.742 -11.904 1.00 2.94 H new ATOM 0 HH12 ARG A 18 6.067 -7.404 -11.799 1.00 2.94 H new ATOM 0 HH21 ARG A 18 5.561 -3.917 -11.554 1.00 3.50 H new ATOM 0 HH22 ARG A 18 6.772 -5.202 -11.597 1.00 3.50 H new ATOM 282 N LEU A 19 -1.366 -4.625 -6.549 1.00 0.48 N ATOM 283 CA LEU A 19 -2.191 -5.142 -5.418 1.00 0.37 C ATOM 284 C LEU A 19 -3.680 -5.070 -5.773 1.00 0.44 C ATOM 285 O LEU A 19 -4.475 -5.853 -5.292 1.00 0.42 O ATOM 286 CB LEU A 19 -1.922 -4.295 -4.174 1.00 0.35 C ATOM 287 CG LEU A 19 -2.506 -5.001 -2.948 1.00 0.20 C ATOM 288 CD1 LEU A 19 -1.407 -5.823 -2.272 1.00 0.16 C ATOM 289 CD2 LEU A 19 -3.029 -3.953 -1.965 1.00 0.24 C ATOM 0 H LEU A 19 -1.245 -3.613 -6.576 1.00 0.48 H new ATOM 0 HA LEU A 19 -1.925 -6.181 -5.225 1.00 0.37 H new ATOM 0 HB2 LEU A 19 -0.850 -4.146 -4.046 1.00 0.35 H new ATOM 0 HB3 LEU A 19 -2.370 -3.308 -4.288 1.00 0.35 H new ATOM 0 HG LEU A 19 -3.321 -5.657 -3.253 1.00 0.20 H new ATOM 0 HD11 LEU A 19 -1.817 -6.329 -1.398 1.00 0.16 H new ATOM 0 HD12 LEU A 19 -1.024 -6.564 -2.973 1.00 0.16 H new ATOM 0 HD13 LEU A 19 -0.597 -5.163 -1.963 1.00 0.16 H new ATOM 0 HD21 LEU A 19 -3.446 -4.451 -1.090 1.00 0.24 H new ATOM 0 HD22 LEU A 19 -2.210 -3.303 -1.657 1.00 0.24 H new ATOM 0 HD23 LEU A 19 -3.804 -3.357 -2.447 1.00 0.24 H new ATOM 301 N LEU A 20 -4.024 -4.130 -6.609 1.00 0.64 N ATOM 302 CA LEU A 20 -5.457 -3.989 -7.003 1.00 0.75 C ATOM 303 C LEU A 20 -5.796 -4.967 -8.133 1.00 0.82 C ATOM 304 O LEU A 20 -6.874 -5.527 -8.168 1.00 0.81 O ATOM 305 CB LEU A 20 -5.704 -2.557 -7.475 1.00 0.85 C ATOM 306 CG LEU A 20 -6.118 -1.699 -6.278 1.00 0.45 C ATOM 307 CD1 LEU A 20 -5.788 -0.234 -6.571 1.00 0.41 C ATOM 308 CD2 LEU A 20 -7.626 -1.841 -6.051 1.00 0.77 C ATOM 0 H LEU A 20 -3.384 -3.459 -7.034 1.00 0.64 H new ATOM 0 HA LEU A 20 -6.090 -4.213 -6.145 1.00 0.75 H new ATOM 0 HB2 LEU A 20 -4.802 -2.152 -7.934 1.00 0.85 H new ATOM 0 HB3 LEU A 20 -6.484 -2.541 -8.236 1.00 0.85 H new ATOM 0 HG LEU A 20 -5.581 -2.027 -5.388 1.00 0.45 H new ATOM 0 HD11 LEU A 20 -6.081 0.382 -5.721 1.00 0.41 H new ATOM 0 HD12 LEU A 20 -4.717 -0.130 -6.742 1.00 0.41 H new ATOM 0 HD13 LEU A 20 -6.331 0.091 -7.459 1.00 0.41 H new ATOM 0 HD21 LEU A 20 -7.925 -1.231 -5.199 1.00 0.77 H new ATOM 0 HD22 LEU A 20 -8.161 -1.508 -6.941 1.00 0.77 H new ATOM 0 HD23 LEU A 20 -7.867 -2.885 -5.852 1.00 0.77 H new ATOM 320 N ALA A 21 -4.871 -5.150 -9.033 1.00 0.91 N ATOM 321 CA ALA A 21 -5.126 -6.087 -10.168 1.00 0.99 C ATOM 322 C ALA A 21 -4.936 -7.537 -9.712 1.00 0.98 C ATOM 323 O ALA A 21 -5.085 -8.458 -10.490 1.00 1.32 O ATOM 324 CB ALA A 21 -4.149 -5.777 -11.301 1.00 1.03 C ATOM 0 H ALA A 21 -3.957 -4.697 -9.035 1.00 0.91 H new ATOM 0 HA ALA A 21 -6.151 -5.959 -10.515 1.00 0.99 H new ATOM 0 HB1 ALA A 21 -4.329 -6.457 -12.133 1.00 1.03 H new ATOM 0 HB2 ALA A 21 -4.293 -4.749 -11.635 1.00 1.03 H new ATOM 0 HB3 ALA A 21 -3.127 -5.903 -10.944 1.00 1.03 H new ATOM 330 N GLU A 22 -4.612 -7.706 -8.458 1.00 0.63 N ATOM 331 CA GLU A 22 -4.406 -9.089 -7.931 1.00 0.62 C ATOM 332 C GLU A 22 -5.660 -9.568 -7.190 1.00 0.65 C ATOM 333 O GLU A 22 -5.844 -10.751 -6.985 1.00 0.48 O ATOM 334 CB GLU A 22 -3.219 -9.085 -6.972 1.00 0.54 C ATOM 335 CG GLU A 22 -2.846 -10.527 -6.627 1.00 0.50 C ATOM 336 CD GLU A 22 -1.612 -10.528 -5.723 1.00 0.58 C ATOM 337 OE1 GLU A 22 -0.835 -9.599 -5.867 1.00 1.67 O ATOM 338 OE2 GLU A 22 -1.515 -11.459 -4.940 1.00 1.15 O ATOM 0 H GLU A 22 -4.482 -6.955 -7.780 1.00 0.63 H new ATOM 0 HA GLU A 22 -4.211 -9.765 -8.764 1.00 0.62 H new ATOM 0 HB2 GLU A 22 -2.370 -8.576 -7.428 1.00 0.54 H new ATOM 0 HB3 GLU A 22 -3.471 -8.535 -6.065 1.00 0.54 H new ATOM 0 HG2 GLU A 22 -3.679 -11.020 -6.125 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -2.644 -11.090 -7.538 1.00 0.50 H new ATOM 345 N HIS A 23 -6.491 -8.633 -6.804 1.00 0.91 N ATOM 346 CA HIS A 23 -7.742 -9.008 -6.071 1.00 0.97 C ATOM 347 C HIS A 23 -8.950 -8.269 -6.663 1.00 1.05 C ATOM 348 O HIS A 23 -10.077 -8.530 -6.289 1.00 1.12 O ATOM 349 CB HIS A 23 -7.585 -8.628 -4.600 1.00 0.77 C ATOM 350 CG HIS A 23 -6.128 -8.833 -4.176 1.00 0.92 C ATOM 351 ND1 HIS A 23 -5.497 -9.913 -4.267 1.00 1.22 N ATOM 352 CD2 HIS A 23 -5.235 -7.933 -3.627 1.00 0.78 C ATOM 353 CE1 HIS A 23 -4.309 -9.791 -3.835 1.00 1.28 C ATOM 354 NE2 HIS A 23 -4.051 -8.558 -3.406 1.00 1.01 N ATOM 0 H HIS A 23 -6.361 -7.634 -6.962 1.00 0.91 H new ATOM 0 HA HIS A 23 -7.907 -10.081 -6.167 1.00 0.97 H new ATOM 0 HB2 HIS A 23 -7.877 -7.589 -4.448 1.00 0.77 H new ATOM 0 HB3 HIS A 23 -8.244 -9.238 -3.983 1.00 0.77 H new ATOM 0 HD1 HIS A 23 -5.888 -10.778 -4.640 1.00 1.22 H new ATOM 0 HD2 HIS A 23 -5.446 -6.897 -3.408 1.00 0.78 H new ATOM 0 HE1 HIS A 23 -3.590 -10.596 -3.818 1.00 1.28 H new ATOM 362 N ASN A 24 -8.684 -7.365 -7.576 1.00 1.11 N ATOM 363 CA ASN A 24 -9.798 -6.591 -8.214 1.00 1.34 C ATOM 364 C ASN A 24 -10.870 -6.232 -7.177 1.00 0.95 C ATOM 365 O ASN A 24 -11.988 -6.705 -7.247 1.00 1.07 O ATOM 366 CB ASN A 24 -10.424 -7.431 -9.330 1.00 1.88 C ATOM 367 CG ASN A 24 -10.856 -8.787 -8.767 1.00 0.74 C ATOM 368 OD1 ASN A 24 -10.090 -9.826 -8.963 1.00 1.90 O flip ATOM 369 ND2 ASN A 24 -11.892 -8.913 -8.147 1.00 0.91 N flip ATOM 0 H ASN A 24 -7.748 -7.130 -7.906 1.00 1.11 H new ATOM 0 HA ASN A 24 -9.393 -5.668 -8.628 1.00 1.34 H new ATOM 0 HB2 ASN A 24 -11.283 -6.911 -9.753 1.00 1.88 H new ATOM 0 HB3 ASN A 24 -9.707 -7.573 -10.139 1.00 1.88 H new ATOM 0 HD21 ASN A 24 -12.494 -8.105 -7.991 1.00 0.91 H new ATOM 0 HD22 ASN A 24 -12.160 -9.827 -7.782 1.00 0.91 H new ATOM 376 N LEU A 25 -10.504 -5.404 -6.237 1.00 0.63 N ATOM 377 CA LEU A 25 -11.489 -5.007 -5.188 1.00 0.36 C ATOM 378 C LEU A 25 -12.185 -3.699 -5.582 1.00 0.71 C ATOM 379 O LEU A 25 -11.571 -2.803 -6.126 1.00 0.97 O ATOM 380 CB LEU A 25 -10.753 -4.810 -3.863 1.00 0.36 C ATOM 381 CG LEU A 25 -10.692 -6.146 -3.114 1.00 0.34 C ATOM 382 CD1 LEU A 25 -9.453 -6.162 -2.217 1.00 0.52 C ATOM 383 CD2 LEU A 25 -11.943 -6.294 -2.246 1.00 0.52 C ATOM 0 H LEU A 25 -9.577 -4.989 -6.149 1.00 0.63 H new ATOM 0 HA LEU A 25 -12.241 -5.790 -5.087 1.00 0.36 H new ATOM 0 HB2 LEU A 25 -9.746 -4.436 -4.045 1.00 0.36 H new ATOM 0 HB3 LEU A 25 -11.265 -4.063 -3.257 1.00 0.36 H new ATOM 0 HG LEU A 25 -10.641 -6.967 -3.829 1.00 0.34 H new ATOM 0 HD11 LEU A 25 -9.404 -7.110 -1.681 1.00 0.52 H new ATOM 0 HD12 LEU A 25 -8.559 -6.044 -2.829 1.00 0.52 H new ATOM 0 HD13 LEU A 25 -9.512 -5.343 -1.500 1.00 0.52 H new ATOM 0 HD21 LEU A 25 -11.904 -7.243 -1.711 1.00 0.52 H new ATOM 0 HD22 LEU A 25 -11.987 -5.475 -1.529 1.00 0.52 H new ATOM 0 HD23 LEU A 25 -12.830 -6.270 -2.879 1.00 0.52 H new ATOM 395 N ASP A 26 -13.457 -3.620 -5.297 1.00 0.91 N ATOM 396 CA ASP A 26 -14.211 -2.379 -5.646 1.00 1.35 C ATOM 397 C ASP A 26 -14.080 -1.348 -4.520 1.00 1.51 C ATOM 398 O ASP A 26 -14.664 -1.501 -3.465 1.00 1.57 O ATOM 399 CB ASP A 26 -15.684 -2.730 -5.848 1.00 1.60 C ATOM 400 CG ASP A 26 -16.105 -2.350 -7.269 1.00 1.31 C ATOM 401 OD1 ASP A 26 -16.266 -1.161 -7.487 1.00 1.95 O ATOM 402 OD2 ASP A 26 -16.241 -3.271 -8.058 1.00 1.47 O ATOM 0 H ASP A 26 -14.003 -4.352 -4.842 1.00 0.91 H new ATOM 0 HA ASP A 26 -13.801 -1.954 -6.562 1.00 1.35 H new ATOM 0 HB2 ASP A 26 -15.842 -3.796 -5.683 1.00 1.60 H new ATOM 0 HB3 ASP A 26 -16.299 -2.200 -5.120 1.00 1.60 H new ATOM 407 N ALA A 27 -13.314 -0.321 -4.768 1.00 1.62 N ATOM 408 CA ALA A 27 -13.132 0.726 -3.721 1.00 1.77 C ATOM 409 C ALA A 27 -14.414 1.553 -3.567 1.00 1.88 C ATOM 410 O ALA A 27 -14.503 2.411 -2.711 1.00 1.81 O ATOM 411 CB ALA A 27 -11.980 1.644 -4.128 1.00 1.85 C ATOM 0 H ALA A 27 -12.811 -0.161 -5.641 1.00 1.62 H new ATOM 0 HA ALA A 27 -12.908 0.245 -2.769 1.00 1.77 H new ATOM 0 HB1 ALA A 27 -11.841 2.412 -3.367 1.00 1.85 H new ATOM 0 HB2 ALA A 27 -11.065 1.059 -4.225 1.00 1.85 H new ATOM 0 HB3 ALA A 27 -12.211 2.116 -5.083 1.00 1.85 H new ATOM 417 N SER A 28 -15.378 1.277 -4.401 1.00 2.07 N ATOM 418 CA SER A 28 -16.660 2.039 -4.317 1.00 2.21 C ATOM 419 C SER A 28 -17.178 2.056 -2.874 1.00 2.07 C ATOM 420 O SER A 28 -17.805 3.005 -2.449 1.00 2.02 O ATOM 421 CB SER A 28 -17.695 1.375 -5.223 1.00 2.57 C ATOM 422 OG SER A 28 -18.940 1.847 -4.730 1.00 3.93 O ATOM 0 H SER A 28 -15.337 0.565 -5.130 1.00 2.07 H new ATOM 0 HA SER A 28 -16.487 3.066 -4.638 1.00 2.21 H new ATOM 0 HB2 SER A 28 -17.548 1.653 -6.267 1.00 2.57 H new ATOM 0 HB3 SER A 28 -17.632 0.288 -5.171 1.00 2.57 H new ATOM 0 HG SER A 28 -19.669 1.466 -5.263 1.00 3.93 H new ATOM 428 N ALA A 29 -16.904 1.003 -2.153 1.00 2.06 N ATOM 429 CA ALA A 29 -17.378 0.941 -0.738 1.00 2.03 C ATOM 430 C ALA A 29 -16.268 1.400 0.213 1.00 1.68 C ATOM 431 O ALA A 29 -16.525 1.741 1.351 1.00 1.69 O ATOM 432 CB ALA A 29 -17.770 -0.498 -0.405 1.00 2.29 C ATOM 0 H ALA A 29 -16.379 0.191 -2.476 1.00 2.06 H new ATOM 0 HA ALA A 29 -18.239 1.599 -0.619 1.00 2.03 H new ATOM 0 HB1 ALA A 29 -18.117 -0.551 0.627 1.00 2.29 H new ATOM 0 HB2 ALA A 29 -18.568 -0.822 -1.073 1.00 2.29 H new ATOM 0 HB3 ALA A 29 -16.905 -1.149 -0.531 1.00 2.29 H new ATOM 438 N ILE A 30 -15.057 1.401 -0.274 1.00 1.43 N ATOM 439 CA ILE A 30 -13.920 1.832 0.592 1.00 1.09 C ATOM 440 C ILE A 30 -13.609 3.314 0.357 1.00 0.79 C ATOM 441 O ILE A 30 -13.564 3.772 -0.768 1.00 0.73 O ATOM 442 CB ILE A 30 -12.681 0.992 0.249 1.00 1.06 C ATOM 443 CG1 ILE A 30 -13.053 -0.504 0.265 1.00 1.38 C ATOM 444 CG2 ILE A 30 -11.558 1.270 1.268 1.00 0.73 C ATOM 445 CD1 ILE A 30 -13.739 -0.860 1.591 1.00 1.47 C ATOM 0 H ILE A 30 -14.806 1.125 -1.223 1.00 1.43 H new ATOM 0 HA ILE A 30 -14.191 1.688 1.638 1.00 1.09 H new ATOM 0 HB ILE A 30 -12.326 1.262 -0.745 1.00 1.06 H new ATOM 0 HG12 ILE A 30 -13.716 -0.731 -0.570 1.00 1.38 H new ATOM 0 HG13 ILE A 30 -12.157 -1.111 0.135 1.00 1.38 H new ATOM 0 HG21 ILE A 30 -10.683 0.670 1.018 1.00 0.73 H new ATOM 0 HG22 ILE A 30 -11.294 2.327 1.239 1.00 0.73 H new ATOM 0 HG23 ILE A 30 -11.902 1.009 2.269 1.00 0.73 H new ATOM 0 HD11 ILE A 30 -13.998 -1.919 1.594 1.00 1.47 H new ATOM 0 HD12 ILE A 30 -13.062 -0.650 2.419 1.00 1.47 H new ATOM 0 HD13 ILE A 30 -14.645 -0.264 1.703 1.00 1.47 H new ATOM 457 N LYS A 31 -13.401 4.030 1.426 1.00 0.69 N ATOM 458 CA LYS A 31 -13.088 5.482 1.288 1.00 0.43 C ATOM 459 C LYS A 31 -11.664 5.662 0.750 1.00 0.29 C ATOM 460 O LYS A 31 -11.067 4.731 0.249 1.00 1.60 O ATOM 461 CB LYS A 31 -13.204 6.145 2.659 1.00 0.90 C ATOM 462 CG LYS A 31 -12.445 5.303 3.687 1.00 2.72 C ATOM 463 CD LYS A 31 -11.804 6.229 4.723 1.00 3.95 C ATOM 464 CE LYS A 31 -11.073 5.382 5.766 1.00 5.62 C ATOM 465 NZ LYS A 31 -11.565 5.703 7.136 1.00 6.22 N ATOM 0 H LYS A 31 -13.433 3.678 2.383 1.00 0.69 H new ATOM 0 HA LYS A 31 -13.789 5.942 0.591 1.00 0.43 H new ATOM 0 HB2 LYS A 31 -12.795 7.155 2.624 1.00 0.90 H new ATOM 0 HB3 LYS A 31 -14.252 6.235 2.946 1.00 0.90 H new ATOM 0 HG2 LYS A 31 -13.125 4.606 4.177 1.00 2.72 H new ATOM 0 HG3 LYS A 31 -11.679 4.707 3.192 1.00 2.72 H new ATOM 0 HD2 LYS A 31 -11.107 6.912 4.237 1.00 3.95 H new ATOM 0 HD3 LYS A 31 -12.567 6.841 5.203 1.00 3.95 H new ATOM 0 HE2 LYS A 31 -11.227 4.323 5.556 1.00 5.62 H new ATOM 0 HE3 LYS A 31 -10.000 5.566 5.706 1.00 5.62 H new ATOM 0 HZ1 LYS A 31 -11.059 5.119 7.832 1.00 6.22 H new ATOM 0 HZ2 LYS A 31 -11.396 6.709 7.339 1.00 6.22 H new ATOM 0 HZ3 LYS A 31 -12.584 5.505 7.194 1.00 6.22 H new ATOM 479 N GLY A 32 -11.151 6.856 0.864 1.00 0.61 N ATOM 480 CA GLY A 32 -9.771 7.107 0.365 1.00 0.07 C ATOM 481 C GLY A 32 -9.128 8.267 1.129 1.00 0.56 C ATOM 482 O GLY A 32 -9.544 9.402 1.007 1.00 0.59 O ATOM 0 H GLY A 32 -11.622 7.661 1.277 1.00 0.61 H new ATOM 0 HA2 GLY A 32 -9.167 6.207 0.481 1.00 0.07 H new ATOM 0 HA3 GLY A 32 -9.799 7.336 -0.700 1.00 0.07 H new ATOM 486 N THR A 33 -8.125 7.955 1.906 1.00 1.18 N ATOM 487 CA THR A 33 -7.442 9.029 2.686 1.00 1.74 C ATOM 488 C THR A 33 -6.234 9.560 1.906 1.00 1.90 C ATOM 489 O THR A 33 -6.214 10.700 1.488 1.00 2.31 O ATOM 490 CB THR A 33 -6.974 8.455 4.025 1.00 2.58 C ATOM 491 OG1 THR A 33 -6.553 7.128 3.724 1.00 2.56 O ATOM 492 CG2 THR A 33 -8.134 8.298 5.005 1.00 2.76 C ATOM 0 H THR A 33 -7.752 7.014 2.034 1.00 1.18 H new ATOM 0 HA THR A 33 -8.139 9.849 2.857 1.00 1.74 H new ATOM 0 HB THR A 33 -6.216 9.104 4.463 1.00 2.58 H new ATOM 0 HG1 THR A 33 -6.235 6.692 4.542 1.00 2.56 H new ATOM 0 HG21 THR A 33 -7.764 7.888 5.945 1.00 2.76 H new ATOM 0 HG22 THR A 33 -8.590 9.271 5.188 1.00 2.76 H new ATOM 0 HG23 THR A 33 -8.878 7.623 4.583 1.00 2.76 H new ATOM 500 N GLY A 34 -5.252 8.718 1.728 1.00 2.06 N ATOM 501 CA GLY A 34 -4.040 9.154 0.980 1.00 2.34 C ATOM 502 C GLY A 34 -3.581 10.531 1.464 1.00 2.43 C ATOM 503 O GLY A 34 -4.072 11.042 2.451 1.00 2.64 O ATOM 0 H GLY A 34 -5.237 7.755 2.065 1.00 2.06 H new ATOM 0 HA2 GLY A 34 -3.239 8.428 1.118 1.00 2.34 H new ATOM 0 HA3 GLY A 34 -4.257 9.191 -0.088 1.00 2.34 H new ATOM 507 N VAL A 35 -2.645 11.104 0.757 1.00 2.62 N ATOM 508 CA VAL A 35 -2.140 12.448 1.162 1.00 2.72 C ATOM 509 C VAL A 35 -3.186 13.524 0.852 1.00 1.93 C ATOM 510 O VAL A 35 -3.220 14.561 1.485 1.00 1.66 O ATOM 511 CB VAL A 35 -0.854 12.750 0.394 1.00 3.08 C ATOM 512 CG1 VAL A 35 -0.470 14.216 0.611 1.00 3.15 C ATOM 513 CG2 VAL A 35 0.269 11.852 0.919 1.00 3.86 C ATOM 0 H VAL A 35 -2.211 10.705 -0.076 1.00 2.62 H new ATOM 0 HA VAL A 35 -1.943 12.449 2.234 1.00 2.72 H new ATOM 0 HB VAL A 35 -1.008 12.563 -0.669 1.00 3.08 H new ATOM 0 HG11 VAL A 35 0.447 14.437 0.065 1.00 3.15 H new ATOM 0 HG12 VAL A 35 -1.272 14.860 0.249 1.00 3.15 H new ATOM 0 HG13 VAL A 35 -0.312 14.397 1.674 1.00 3.15 H new ATOM 0 HG21 VAL A 35 1.189 12.064 0.374 1.00 3.86 H new ATOM 0 HG22 VAL A 35 0.423 12.045 1.981 1.00 3.86 H new ATOM 0 HG23 VAL A 35 -0.005 10.807 0.777 1.00 3.86 H new ATOM 523 N GLY A 36 -4.017 13.256 -0.118 1.00 2.24 N ATOM 524 CA GLY A 36 -5.063 14.254 -0.481 1.00 1.52 C ATOM 525 C GLY A 36 -6.329 13.548 -0.970 1.00 1.12 C ATOM 526 O GLY A 36 -6.901 13.920 -1.975 1.00 1.08 O ATOM 0 H GLY A 36 -4.018 12.398 -0.670 1.00 2.24 H new ATOM 0 HA2 GLY A 36 -5.297 14.876 0.383 1.00 1.52 H new ATOM 0 HA3 GLY A 36 -4.686 14.918 -1.259 1.00 1.52 H new ATOM 530 N GLY A 37 -6.741 12.542 -0.247 1.00 0.91 N ATOM 531 CA GLY A 37 -7.968 11.801 -0.656 1.00 0.59 C ATOM 532 C GLY A 37 -7.637 10.781 -1.748 1.00 0.27 C ATOM 533 O GLY A 37 -8.477 10.441 -2.557 1.00 0.27 O ATOM 0 H GLY A 37 -6.286 12.204 0.601 1.00 0.91 H new ATOM 0 HA2 GLY A 37 -8.398 11.293 0.207 1.00 0.59 H new ATOM 0 HA3 GLY A 37 -8.719 12.502 -1.020 1.00 0.59 H new ATOM 537 N ARG A 38 -6.418 10.315 -1.746 1.00 0.60 N ATOM 538 CA ARG A 38 -6.013 9.315 -2.778 1.00 0.83 C ATOM 539 C ARG A 38 -6.111 7.896 -2.207 1.00 0.90 C ATOM 540 O ARG A 38 -5.729 7.650 -1.080 1.00 1.06 O ATOM 541 CB ARG A 38 -4.572 9.594 -3.203 1.00 1.27 C ATOM 542 CG ARG A 38 -4.226 8.720 -4.411 1.00 2.60 C ATOM 543 CD ARG A 38 -4.051 9.612 -5.642 1.00 3.30 C ATOM 544 NE ARG A 38 -3.940 8.752 -6.854 1.00 4.66 N ATOM 545 CZ ARG A 38 -3.605 7.498 -6.722 1.00 5.28 C ATOM 546 NH1 ARG A 38 -2.340 7.177 -6.738 1.00 5.27 N ATOM 547 NH2 ARG A 38 -4.546 6.605 -6.577 1.00 6.34 N ATOM 0 H ARG A 38 -5.690 10.579 -1.082 1.00 0.60 H new ATOM 0 HA ARG A 38 -6.678 9.395 -3.638 1.00 0.83 H new ATOM 0 HB2 ARG A 38 -4.452 10.648 -3.455 1.00 1.27 H new ATOM 0 HB3 ARG A 38 -3.890 9.383 -2.379 1.00 1.27 H new ATOM 0 HG2 ARG A 38 -3.311 8.160 -4.220 1.00 2.60 H new ATOM 0 HG3 ARG A 38 -5.016 7.990 -4.585 1.00 2.60 H new ATOM 0 HD2 ARG A 38 -4.899 10.291 -5.738 1.00 3.30 H new ATOM 0 HD3 ARG A 38 -3.159 10.229 -5.536 1.00 3.30 H new ATOM 0 HE ARG A 38 -4.124 9.140 -7.779 1.00 4.66 H new ATOM 0 HH11 ARG A 38 -1.631 7.902 -6.852 1.00 5.27 H new ATOM 0 HH12 ARG A 38 -2.060 6.201 -6.636 1.00 5.27 H new ATOM 0 HH21 ARG A 38 -5.525 6.892 -6.568 1.00 6.34 H new ATOM 0 HH22 ARG A 38 -4.303 5.620 -6.472 1.00 6.34 H new ATOM 561 N LEU A 39 -6.621 6.993 -2.998 1.00 0.99 N ATOM 562 CA LEU A 39 -6.750 5.586 -2.517 1.00 1.04 C ATOM 563 C LEU A 39 -5.383 4.894 -2.533 1.00 1.50 C ATOM 564 O LEU A 39 -4.663 4.960 -3.509 1.00 1.76 O ATOM 565 CB LEU A 39 -7.714 4.830 -3.429 1.00 1.12 C ATOM 566 CG LEU A 39 -8.098 3.505 -2.768 1.00 1.17 C ATOM 567 CD1 LEU A 39 -9.403 3.689 -1.989 1.00 1.43 C ATOM 568 CD2 LEU A 39 -8.303 2.442 -3.850 1.00 1.09 C ATOM 0 H LEU A 39 -6.951 7.164 -3.948 1.00 0.99 H new ATOM 0 HA LEU A 39 -7.131 5.590 -1.496 1.00 1.04 H new ATOM 0 HB2 LEU A 39 -8.605 5.430 -3.613 1.00 1.12 H new ATOM 0 HB3 LEU A 39 -7.248 4.646 -4.397 1.00 1.12 H new ATOM 0 HG LEU A 39 -7.306 3.190 -2.089 1.00 1.17 H new ATOM 0 HD11 LEU A 39 -9.680 2.747 -1.516 1.00 1.43 H new ATOM 0 HD12 LEU A 39 -9.265 4.452 -1.223 1.00 1.43 H new ATOM 0 HD13 LEU A 39 -10.194 3.999 -2.672 1.00 1.43 H new ATOM 0 HD21 LEU A 39 -8.577 1.496 -3.383 1.00 1.09 H new ATOM 0 HD22 LEU A 39 -9.099 2.758 -4.524 1.00 1.09 H new ATOM 0 HD23 LEU A 39 -7.379 2.314 -4.414 1.00 1.09 H new ATOM 580 N THR A 40 -5.056 4.247 -1.449 1.00 1.67 N ATOM 581 CA THR A 40 -3.742 3.543 -1.383 1.00 2.16 C ATOM 582 C THR A 40 -3.873 2.258 -0.560 1.00 1.58 C ATOM 583 O THR A 40 -4.939 1.685 -0.467 1.00 1.22 O ATOM 584 CB THR A 40 -2.711 4.468 -0.728 1.00 2.69 C ATOM 585 OG1 THR A 40 -3.038 4.452 0.659 1.00 2.34 O ATOM 586 CG2 THR A 40 -2.898 5.917 -1.169 1.00 3.02 C ATOM 0 H THR A 40 -5.635 4.175 -0.612 1.00 1.67 H new ATOM 0 HA THR A 40 -3.421 3.284 -2.392 1.00 2.16 H new ATOM 0 HB THR A 40 -1.703 4.139 -0.981 1.00 2.69 H new ATOM 0 HG1 THR A 40 -2.413 5.026 1.149 1.00 2.34 H new ATOM 0 HG21 THR A 40 -2.150 6.544 -0.685 1.00 3.02 H new ATOM 0 HG22 THR A 40 -2.784 5.986 -2.251 1.00 3.02 H new ATOM 0 HG23 THR A 40 -3.894 6.257 -0.887 1.00 3.02 H new ATOM 594 N ARG A 41 -2.784 1.835 0.022 1.00 1.59 N ATOM 595 CA ARG A 41 -2.831 0.590 0.843 1.00 1.03 C ATOM 596 C ARG A 41 -3.328 0.912 2.256 1.00 0.73 C ATOM 597 O ARG A 41 -3.686 0.029 3.009 1.00 0.34 O ATOM 598 CB ARG A 41 -1.428 -0.015 0.917 1.00 1.08 C ATOM 599 CG ARG A 41 -1.477 -1.316 1.723 1.00 0.58 C ATOM 600 CD ARG A 41 -0.861 -1.077 3.103 1.00 1.26 C ATOM 601 NE ARG A 41 -0.932 -2.339 3.891 1.00 2.02 N ATOM 602 CZ ARG A 41 0.155 -3.035 4.085 1.00 1.66 C ATOM 603 NH1 ARG A 41 1.095 -2.540 4.843 1.00 1.89 N ATOM 604 NH2 ARG A 41 0.266 -4.203 3.514 1.00 1.86 N ATOM 0 H ARG A 41 -1.873 2.291 -0.034 1.00 1.59 H new ATOM 0 HA ARG A 41 -3.516 -0.122 0.382 1.00 1.03 H new ATOM 0 HB2 ARG A 41 -1.051 -0.210 -0.087 1.00 1.08 H new ATOM 0 HB3 ARG A 41 -0.740 0.690 1.385 1.00 1.08 H new ATOM 0 HG2 ARG A 41 -2.508 -1.656 1.826 1.00 0.58 H new ATOM 0 HG3 ARG A 41 -0.933 -2.102 1.200 1.00 0.58 H new ATOM 0 HD2 ARG A 41 0.175 -0.754 3.002 1.00 1.26 H new ATOM 0 HD3 ARG A 41 -1.394 -0.280 3.620 1.00 1.26 H new ATOM 0 HE ARG A 41 -1.822 -2.656 4.275 1.00 2.02 H new ATOM 0 HH11 ARG A 41 0.974 -1.623 5.273 1.00 1.89 H new ATOM 0 HH12 ARG A 41 1.951 -3.070 5.006 1.00 1.89 H new ATOM 0 HH21 ARG A 41 -0.489 -4.558 2.928 1.00 1.86 H new ATOM 0 HH22 ARG A 41 1.108 -4.761 3.654 1.00 1.86 H new ATOM 618 N GLU A 42 -3.338 2.176 2.586 1.00 1.26 N ATOM 619 CA GLU A 42 -3.809 2.576 3.944 1.00 1.48 C ATOM 620 C GLU A 42 -5.339 2.651 3.971 1.00 1.38 C ATOM 621 O GLU A 42 -5.919 3.148 4.917 1.00 1.82 O ATOM 622 CB GLU A 42 -3.225 3.944 4.294 1.00 2.11 C ATOM 623 CG GLU A 42 -1.699 3.850 4.305 1.00 2.87 C ATOM 624 CD GLU A 42 -1.104 5.252 4.156 1.00 4.08 C ATOM 625 OE1 GLU A 42 -1.738 6.165 4.660 1.00 4.21 O ATOM 626 OE2 GLU A 42 -0.051 5.332 3.545 1.00 5.08 O ATOM 0 H GLU A 42 -3.043 2.942 1.981 1.00 1.26 H new ATOM 0 HA GLU A 42 -3.479 1.835 4.672 1.00 1.48 H new ATOM 0 HB2 GLU A 42 -3.550 4.689 3.567 1.00 2.11 H new ATOM 0 HB3 GLU A 42 -3.588 4.270 5.269 1.00 2.11 H new ATOM 0 HG2 GLU A 42 -1.358 3.395 5.235 1.00 2.87 H new ATOM 0 HG3 GLU A 42 -1.357 3.209 3.492 1.00 2.87 H new ATOM 633 N ASP A 43 -5.955 2.156 2.927 1.00 0.97 N ATOM 634 CA ASP A 43 -7.450 2.183 2.862 1.00 0.83 C ATOM 635 C ASP A 43 -7.987 0.795 2.500 1.00 0.60 C ATOM 636 O ASP A 43 -8.893 0.291 3.134 1.00 0.40 O ATOM 637 CB ASP A 43 -7.883 3.188 1.795 1.00 0.89 C ATOM 638 CG ASP A 43 -7.525 4.602 2.256 1.00 1.15 C ATOM 639 OD1 ASP A 43 -6.355 4.929 2.141 1.00 1.77 O ATOM 640 OD2 ASP A 43 -8.441 5.276 2.698 1.00 1.21 O ATOM 0 H ASP A 43 -5.492 1.737 2.121 1.00 0.97 H new ATOM 0 HA ASP A 43 -7.848 2.474 3.834 1.00 0.83 H new ATOM 0 HB2 ASP A 43 -7.390 2.966 0.849 1.00 0.89 H new ATOM 0 HB3 ASP A 43 -8.956 3.111 1.621 1.00 0.89 H new ATOM 645 N VAL A 44 -7.413 0.204 1.488 1.00 0.69 N ATOM 646 CA VAL A 44 -7.877 -1.152 1.070 1.00 0.51 C ATOM 647 C VAL A 44 -7.522 -2.186 2.145 1.00 0.40 C ATOM 648 O VAL A 44 -8.251 -3.131 2.367 1.00 0.39 O ATOM 649 CB VAL A 44 -7.197 -1.530 -0.245 1.00 0.53 C ATOM 650 CG1 VAL A 44 -7.552 -2.975 -0.600 1.00 0.40 C ATOM 651 CG2 VAL A 44 -7.696 -0.602 -1.355 1.00 0.94 C ATOM 0 H VAL A 44 -6.650 0.596 0.936 1.00 0.69 H new ATOM 0 HA VAL A 44 -8.959 -1.137 0.938 1.00 0.51 H new ATOM 0 HB VAL A 44 -6.116 -1.432 -0.141 1.00 0.53 H new ATOM 0 HG11 VAL A 44 -7.069 -3.249 -1.538 1.00 0.40 H new ATOM 0 HG12 VAL A 44 -7.208 -3.639 0.193 1.00 0.40 H new ATOM 0 HG13 VAL A 44 -8.633 -3.068 -0.708 1.00 0.40 H new ATOM 0 HG21 VAL A 44 -7.214 -0.868 -2.296 1.00 0.94 H new ATOM 0 HG22 VAL A 44 -8.776 -0.707 -1.459 1.00 0.94 H new ATOM 0 HG23 VAL A 44 -7.454 0.430 -1.102 1.00 0.94 H new ATOM 661 N GLU A 45 -6.405 -1.981 2.789 1.00 0.52 N ATOM 662 CA GLU A 45 -5.985 -2.940 3.854 1.00 0.46 C ATOM 663 C GLU A 45 -7.094 -3.086 4.901 1.00 0.59 C ATOM 664 O GLU A 45 -7.221 -4.115 5.534 1.00 0.71 O ATOM 665 CB GLU A 45 -4.715 -2.418 4.524 1.00 0.60 C ATOM 666 CG GLU A 45 -4.185 -3.480 5.491 1.00 0.09 C ATOM 667 CD GLU A 45 -2.928 -2.950 6.183 1.00 0.90 C ATOM 668 OE1 GLU A 45 -2.811 -1.738 6.240 1.00 2.08 O ATOM 669 OE2 GLU A 45 -2.155 -3.790 6.616 1.00 1.24 O ATOM 0 H GLU A 45 -5.770 -1.200 2.627 1.00 0.52 H new ATOM 0 HA GLU A 45 -5.794 -3.915 3.405 1.00 0.46 H new ATOM 0 HB2 GLU A 45 -3.962 -2.185 3.772 1.00 0.60 H new ATOM 0 HB3 GLU A 45 -4.926 -1.493 5.061 1.00 0.60 H new ATOM 0 HG2 GLU A 45 -4.946 -3.726 6.232 1.00 0.09 H new ATOM 0 HG3 GLU A 45 -3.957 -4.399 4.951 1.00 0.09 H new ATOM 676 N LYS A 46 -7.871 -2.050 5.063 1.00 0.86 N ATOM 677 CA LYS A 46 -8.975 -2.113 6.065 1.00 0.99 C ATOM 678 C LYS A 46 -10.136 -2.952 5.521 1.00 0.68 C ATOM 679 O LYS A 46 -11.238 -2.892 6.030 1.00 0.94 O ATOM 680 CB LYS A 46 -9.467 -0.698 6.360 1.00 1.32 C ATOM 681 CG LYS A 46 -8.286 0.161 6.822 1.00 2.31 C ATOM 682 CD LYS A 46 -8.756 1.109 7.929 1.00 2.12 C ATOM 683 CE LYS A 46 -7.584 1.989 8.372 1.00 3.40 C ATOM 684 NZ LYS A 46 -7.996 3.420 8.419 1.00 4.43 N ATOM 0 H LYS A 46 -7.792 -1.171 4.551 1.00 0.86 H new ATOM 0 HA LYS A 46 -8.602 -2.575 6.979 1.00 0.99 H new ATOM 0 HB2 LYS A 46 -9.920 -0.265 5.468 1.00 1.32 H new ATOM 0 HB3 LYS A 46 -10.238 -0.722 7.130 1.00 1.32 H new ATOM 0 HG2 LYS A 46 -7.480 -0.475 7.189 1.00 2.31 H new ATOM 0 HG3 LYS A 46 -7.886 0.731 5.984 1.00 2.31 H new ATOM 0 HD2 LYS A 46 -9.576 1.730 7.568 1.00 2.12 H new ATOM 0 HD3 LYS A 46 -9.137 0.538 8.775 1.00 2.12 H new ATOM 0 HE2 LYS A 46 -7.235 1.672 9.355 1.00 3.40 H new ATOM 0 HE3 LYS A 46 -6.749 1.867 7.682 1.00 3.40 H new ATOM 0 HZ1 LYS A 46 -7.190 4.004 8.721 1.00 4.43 H new ATOM 0 HZ2 LYS A 46 -8.308 3.723 7.474 1.00 4.43 H new ATOM 0 HZ3 LYS A 46 -8.778 3.534 9.095 1.00 4.43 H new ATOM 698 N HIS A 47 -9.861 -3.714 4.495 1.00 0.20 N ATOM 699 CA HIS A 47 -10.937 -4.567 3.900 1.00 0.16 C ATOM 700 C HIS A 47 -10.382 -5.952 3.546 1.00 0.30 C ATOM 701 O HIS A 47 -11.085 -6.784 3.007 1.00 0.61 O ATOM 702 CB HIS A 47 -11.463 -3.892 2.634 1.00 0.44 C ATOM 703 CG HIS A 47 -12.901 -4.347 2.377 1.00 0.78 C ATOM 704 ND1 HIS A 47 -13.900 -3.985 3.044 1.00 1.01 N ATOM 705 CD2 HIS A 47 -13.398 -5.203 1.413 1.00 0.97 C ATOM 706 CE1 HIS A 47 -14.966 -4.517 2.604 1.00 1.32 C ATOM 707 NE2 HIS A 47 -14.742 -5.314 1.562 1.00 1.31 N ATOM 0 H HIS A 47 -8.948 -3.784 4.046 1.00 0.20 H new ATOM 0 HA HIS A 47 -11.743 -4.686 4.624 1.00 0.16 H new ATOM 0 HB2 HIS A 47 -11.427 -2.808 2.744 1.00 0.44 H new ATOM 0 HB3 HIS A 47 -10.831 -4.147 1.783 1.00 0.44 H new ATOM 0 HD2 HIS A 47 -12.809 -5.705 0.659 1.00 0.97 H new ATOM 0 HE1 HIS A 47 -15.944 -4.342 3.028 1.00 1.32 H new ATOM 0 HE2 HIS A 47 -15.407 -5.864 1.018 1.00 1.31 H new ATOM 715 N LEU A 48 -9.133 -6.170 3.861 1.00 0.54 N ATOM 716 CA LEU A 48 -8.518 -7.496 3.548 1.00 0.70 C ATOM 717 C LEU A 48 -8.541 -8.399 4.786 1.00 0.95 C ATOM 718 O LEU A 48 -9.112 -9.471 4.765 1.00 0.68 O ATOM 719 CB LEU A 48 -7.070 -7.283 3.101 1.00 0.74 C ATOM 720 CG LEU A 48 -7.032 -7.102 1.576 1.00 0.43 C ATOM 721 CD1 LEU A 48 -5.676 -6.518 1.178 1.00 0.46 C ATOM 722 CD2 LEU A 48 -7.217 -8.460 0.881 1.00 0.52 C ATOM 0 H LEU A 48 -8.517 -5.497 4.316 1.00 0.54 H new ATOM 0 HA LEU A 48 -9.088 -7.975 2.752 1.00 0.70 H new ATOM 0 HB2 LEU A 48 -6.650 -6.406 3.594 1.00 0.74 H new ATOM 0 HB3 LEU A 48 -6.458 -8.136 3.393 1.00 0.74 H new ATOM 0 HG LEU A 48 -7.835 -6.431 1.272 1.00 0.43 H new ATOM 0 HD11 LEU A 48 -5.640 -6.386 0.097 1.00 0.46 H new ATOM 0 HD12 LEU A 48 -5.538 -5.553 1.666 1.00 0.46 H new ATOM 0 HD13 LEU A 48 -4.882 -7.198 1.487 1.00 0.46 H new ATOM 0 HD21 LEU A 48 -7.189 -8.322 -0.200 1.00 0.52 H new ATOM 0 HD22 LEU A 48 -6.416 -9.135 1.182 1.00 0.52 H new ATOM 0 HD23 LEU A 48 -8.178 -8.887 1.167 1.00 0.52 H new