USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= -0.892 K(o=-0.89,f=-2.5) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.176 F(o=-0.73!,f=-0.18) 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 -47:sc= 1.19 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -154:sc=-0.00443 (180deg=-0.224) USER MOD Single : A 47 HIS : no HD1:sc= -0.224 K(o=-0.22,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.522 1.766 -1.384 1.00 1.37 N ATOM 181 CA SER A 13 4.336 0.541 -1.651 1.00 1.36 C ATOM 182 C SER A 13 4.213 0.140 -3.143 1.00 1.04 C ATOM 183 O SER A 13 3.237 0.465 -3.788 1.00 0.75 O ATOM 184 CB SER A 13 3.818 -0.599 -0.774 1.00 1.65 C ATOM 185 OG SER A 13 4.866 -0.823 0.157 1.00 2.19 O ATOM 0 HA SER A 13 5.383 0.742 -1.422 1.00 1.36 H new ATOM 0 HB2 SER A 13 2.890 -0.326 -0.272 1.00 1.65 H new ATOM 0 HB3 SER A 13 3.610 -1.492 -1.363 1.00 1.65 H new ATOM 0 HG SER A 13 4.613 -1.547 0.767 1.00 2.19 H new ATOM 191 N PRO A 14 5.215 -0.565 -3.670 1.00 1.24 N ATOM 192 CA PRO A 14 5.186 -1.001 -5.077 1.00 1.20 C ATOM 193 C PRO A 14 4.036 -1.990 -5.322 1.00 1.20 C ATOM 194 O PRO A 14 3.481 -2.046 -6.400 1.00 1.05 O ATOM 195 CB PRO A 14 6.528 -1.704 -5.309 1.00 1.69 C ATOM 196 CG PRO A 14 7.237 -1.813 -3.927 1.00 1.99 C ATOM 197 CD PRO A 14 6.430 -0.964 -2.930 1.00 1.69 C ATOM 0 HA PRO A 14 5.033 -0.158 -5.751 1.00 1.20 H new ATOM 0 HB2 PRO A 14 6.374 -2.693 -5.741 1.00 1.69 H new ATOM 0 HB3 PRO A 14 7.141 -1.140 -6.012 1.00 1.69 H new ATOM 0 HG2 PRO A 14 7.282 -2.852 -3.599 1.00 1.99 H new ATOM 0 HG3 PRO A 14 8.264 -1.455 -3.993 1.00 1.99 H new ATOM 0 HD2 PRO A 14 6.179 -1.535 -2.036 1.00 1.69 H new ATOM 0 HD3 PRO A 14 6.997 -0.093 -2.602 1.00 1.69 H new ATOM 205 N ALA A 15 3.709 -2.748 -4.312 1.00 1.43 N ATOM 206 CA ALA A 15 2.613 -3.752 -4.468 1.00 1.46 C ATOM 207 C ALA A 15 1.256 -3.060 -4.651 1.00 0.90 C ATOM 208 O ALA A 15 0.336 -3.637 -5.195 1.00 0.57 O ATOM 209 CB ALA A 15 2.568 -4.635 -3.223 1.00 1.94 C ATOM 0 H ALA A 15 4.148 -2.718 -3.392 1.00 1.43 H new ATOM 0 HA ALA A 15 2.813 -4.355 -5.354 1.00 1.46 H new ATOM 0 HB1 ALA A 15 1.771 -5.371 -3.328 1.00 1.94 H new ATOM 0 HB2 ALA A 15 3.523 -5.148 -3.106 1.00 1.94 H new ATOM 0 HB3 ALA A 15 2.378 -4.017 -2.345 1.00 1.94 H new ATOM 215 N ILE A 16 1.157 -1.843 -4.195 1.00 0.86 N ATOM 216 CA ILE A 16 -0.142 -1.119 -4.337 1.00 0.53 C ATOM 217 C ILE A 16 -0.665 -1.236 -5.773 1.00 0.12 C ATOM 218 O ILE A 16 -1.828 -1.004 -6.033 1.00 0.48 O ATOM 219 CB ILE A 16 0.057 0.355 -3.985 1.00 0.57 C ATOM 220 CG1 ILE A 16 -1.319 1.007 -3.794 1.00 1.00 C ATOM 221 CG2 ILE A 16 0.802 1.051 -5.126 1.00 0.11 C ATOM 222 CD1 ILE A 16 -1.135 2.471 -3.395 1.00 1.17 C ATOM 0 H ILE A 16 1.905 -1.323 -3.737 1.00 0.86 H new ATOM 0 HA ILE A 16 -0.871 -1.565 -3.660 1.00 0.53 H new ATOM 0 HB ILE A 16 0.639 0.446 -3.068 1.00 0.57 H new ATOM 0 HG12 ILE A 16 -1.897 0.940 -4.716 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -1.882 0.477 -3.025 1.00 1.00 H new ATOM 0 HG21 ILE A 16 0.946 2.103 -4.878 1.00 0.11 H new ATOM 0 HG22 ILE A 16 1.772 0.576 -5.270 1.00 0.11 H new ATOM 0 HG23 ILE A 16 0.219 0.971 -6.044 1.00 0.11 H new ATOM 0 HD11 ILE A 16 -2.111 2.936 -3.259 1.00 1.17 H new ATOM 0 HD12 ILE A 16 -0.573 2.526 -2.462 1.00 1.17 H new ATOM 0 HD13 ILE A 16 -0.589 2.996 -4.179 1.00 1.17 H new ATOM 234 N ARG A 17 0.206 -1.594 -6.677 1.00 0.54 N ATOM 235 CA ARG A 17 -0.228 -1.729 -8.098 1.00 0.92 C ATOM 236 C ARG A 17 -0.687 -3.164 -8.379 1.00 1.04 C ATOM 237 O ARG A 17 -1.724 -3.382 -8.975 1.00 1.17 O ATOM 238 CB ARG A 17 0.942 -1.380 -9.016 1.00 1.30 C ATOM 239 CG ARG A 17 1.330 0.085 -8.801 1.00 1.26 C ATOM 240 CD ARG A 17 2.855 0.202 -8.787 1.00 2.72 C ATOM 241 NE ARG A 17 3.233 1.641 -8.847 1.00 2.80 N ATOM 242 CZ ARG A 17 4.321 2.042 -8.248 1.00 4.19 C ATOM 243 NH1 ARG A 17 4.307 2.200 -6.952 1.00 4.98 N ATOM 244 NH2 ARG A 17 5.388 2.271 -8.965 1.00 4.99 N ATOM 0 H ARG A 17 1.189 -1.797 -6.497 1.00 0.54 H new ATOM 0 HA ARG A 17 -1.061 -1.050 -8.283 1.00 0.92 H new ATOM 0 HB2 ARG A 17 1.792 -2.029 -8.804 1.00 1.30 H new ATOM 0 HB3 ARG A 17 0.665 -1.546 -10.057 1.00 1.30 H new ATOM 0 HG2 ARG A 17 0.913 0.705 -9.595 1.00 1.26 H new ATOM 0 HG3 ARG A 17 0.916 0.449 -7.861 1.00 1.26 H new ATOM 0 HD2 ARG A 17 3.259 -0.256 -7.884 1.00 2.72 H new ATOM 0 HD3 ARG A 17 3.281 -0.335 -9.635 1.00 2.72 H new ATOM 0 HE ARG A 17 2.647 2.307 -9.351 1.00 2.80 H new ATOM 0 HH11 ARG A 17 3.455 2.011 -6.424 1.00 4.98 H new ATOM 0 HH12 ARG A 17 5.148 2.513 -6.467 1.00 4.98 H new ATOM 0 HH21 ARG A 17 5.362 2.136 -9.976 1.00 4.99 H new ATOM 0 HH22 ARG A 17 6.248 2.585 -8.514 1.00 4.99 H new ATOM 258 N ARG A 18 0.096 -4.113 -7.944 1.00 1.11 N ATOM 259 CA ARG A 18 -0.280 -5.538 -8.178 1.00 1.27 C ATOM 260 C ARG A 18 -1.202 -6.034 -7.059 1.00 1.04 C ATOM 261 O ARG A 18 -1.314 -7.220 -6.822 1.00 1.49 O ATOM 262 CB ARG A 18 0.988 -6.391 -8.206 1.00 1.51 C ATOM 263 CG ARG A 18 1.851 -5.965 -9.396 1.00 1.72 C ATOM 264 CD ARG A 18 3.312 -5.878 -8.950 1.00 2.86 C ATOM 265 NE ARG A 18 4.178 -5.743 -10.154 1.00 2.78 N ATOM 266 CZ ARG A 18 4.885 -6.765 -10.552 1.00 3.09 C ATOM 267 NH1 ARG A 18 5.814 -7.235 -9.765 1.00 4.28 N ATOM 268 NH2 ARG A 18 4.640 -7.283 -11.724 1.00 2.59 N ATOM 0 H ARG A 18 0.972 -3.967 -7.441 1.00 1.11 H new ATOM 0 HA ARG A 18 -0.806 -5.618 -9.130 1.00 1.27 H new ATOM 0 HB2 ARG A 18 1.543 -6.270 -7.276 1.00 1.51 H new ATOM 0 HB3 ARG A 18 0.729 -7.447 -8.288 1.00 1.51 H new ATOM 0 HG2 ARG A 18 1.749 -6.682 -10.210 1.00 1.72 H new ATOM 0 HG3 ARG A 18 1.516 -5.000 -9.777 1.00 1.72 H new ATOM 0 HD2 ARG A 18 3.453 -5.025 -8.287 1.00 2.86 H new ATOM 0 HD3 ARG A 18 3.587 -6.769 -8.386 1.00 2.86 H new ATOM 0 HE ARG A 18 4.218 -4.860 -10.663 1.00 2.78 H new ATOM 0 HH11 ARG A 18 5.978 -6.804 -8.855 1.00 4.28 H new ATOM 0 HH12 ARG A 18 6.376 -8.033 -10.060 1.00 4.28 H new ATOM 0 HH21 ARG A 18 3.906 -6.889 -12.312 1.00 2.59 H new ATOM 0 HH22 ARG A 18 5.182 -8.082 -12.052 1.00 2.59 H new ATOM 282 N LEU A 19 -1.845 -5.112 -6.395 1.00 0.46 N ATOM 283 CA LEU A 19 -2.764 -5.511 -5.289 1.00 0.36 C ATOM 284 C LEU A 19 -4.206 -5.593 -5.802 1.00 0.37 C ATOM 285 O LEU A 19 -4.927 -6.519 -5.489 1.00 0.43 O ATOM 286 CB LEU A 19 -2.678 -4.474 -4.171 1.00 0.43 C ATOM 287 CG LEU A 19 -3.288 -5.059 -2.895 1.00 0.66 C ATOM 288 CD1 LEU A 19 -2.177 -5.673 -2.042 1.00 0.86 C ATOM 289 CD2 LEU A 19 -3.970 -3.941 -2.104 1.00 0.90 C ATOM 0 H LEU A 19 -1.776 -4.109 -6.567 1.00 0.46 H new ATOM 0 HA LEU A 19 -2.469 -6.490 -4.912 1.00 0.36 H new ATOM 0 HB2 LEU A 19 -1.639 -4.195 -3.997 1.00 0.43 H new ATOM 0 HB3 LEU A 19 -3.208 -3.566 -4.459 1.00 0.43 H new ATOM 0 HG LEU A 19 -4.019 -5.825 -3.154 1.00 0.66 H new ATOM 0 HD11 LEU A 19 -2.606 -6.091 -1.132 1.00 0.86 H new ATOM 0 HD12 LEU A 19 -1.680 -6.463 -2.605 1.00 0.86 H new ATOM 0 HD13 LEU A 19 -1.451 -4.903 -1.780 1.00 0.86 H new ATOM 0 HD21 LEU A 19 -4.406 -4.353 -1.194 1.00 0.90 H new ATOM 0 HD22 LEU A 19 -3.235 -3.180 -1.842 1.00 0.90 H new ATOM 0 HD23 LEU A 19 -4.756 -3.492 -2.712 1.00 0.90 H new ATOM 301 N LEU A 20 -4.594 -4.620 -6.581 1.00 0.43 N ATOM 302 CA LEU A 20 -5.984 -4.625 -7.123 1.00 0.65 C ATOM 303 C LEU A 20 -6.185 -5.822 -8.058 1.00 0.68 C ATOM 304 O LEU A 20 -7.253 -6.396 -8.117 1.00 0.74 O ATOM 305 CB LEU A 20 -6.224 -3.329 -7.895 1.00 0.94 C ATOM 306 CG LEU A 20 -6.400 -2.179 -6.901 1.00 0.99 C ATOM 307 CD1 LEU A 20 -5.894 -0.883 -7.538 1.00 1.14 C ATOM 308 CD2 LEU A 20 -7.884 -2.028 -6.562 1.00 1.31 C ATOM 0 H LEU A 20 -4.016 -3.829 -6.864 1.00 0.43 H new ATOM 0 HA LEU A 20 -6.691 -4.702 -6.297 1.00 0.65 H new ATOM 0 HB2 LEU A 20 -5.384 -3.126 -8.560 1.00 0.94 H new ATOM 0 HB3 LEU A 20 -7.111 -3.423 -8.522 1.00 0.94 H new ATOM 0 HG LEU A 20 -5.836 -2.388 -5.992 1.00 0.99 H new ATOM 0 HD11 LEU A 20 -6.017 -0.060 -6.834 1.00 1.14 H new ATOM 0 HD12 LEU A 20 -4.839 -0.990 -7.791 1.00 1.14 H new ATOM 0 HD13 LEU A 20 -6.465 -0.675 -8.443 1.00 1.14 H new ATOM 0 HD21 LEU A 20 -8.014 -1.210 -5.854 1.00 1.31 H new ATOM 0 HD22 LEU A 20 -8.445 -1.813 -7.472 1.00 1.31 H new ATOM 0 HD23 LEU A 20 -8.252 -2.953 -6.119 1.00 1.31 H new ATOM 320 N ALA A 21 -5.149 -6.170 -8.772 1.00 0.72 N ATOM 321 CA ALA A 21 -5.261 -7.327 -9.709 1.00 0.89 C ATOM 322 C ALA A 21 -5.144 -8.646 -8.938 1.00 0.75 C ATOM 323 O ALA A 21 -5.309 -9.712 -9.497 1.00 0.99 O ATOM 324 CB ALA A 21 -4.141 -7.242 -10.744 1.00 1.13 C ATOM 0 H ALA A 21 -4.239 -5.710 -8.749 1.00 0.72 H new ATOM 0 HA ALA A 21 -6.231 -7.294 -10.206 1.00 0.89 H new ATOM 0 HB1 ALA A 21 -4.217 -8.084 -11.432 1.00 1.13 H new ATOM 0 HB2 ALA A 21 -4.230 -6.309 -11.301 1.00 1.13 H new ATOM 0 HB3 ALA A 21 -3.176 -7.272 -10.239 1.00 1.13 H new ATOM 330 N GLU A 22 -4.862 -8.546 -7.667 1.00 0.57 N ATOM 331 CA GLU A 22 -4.730 -9.786 -6.847 1.00 0.72 C ATOM 332 C GLU A 22 -6.061 -10.115 -6.166 1.00 0.62 C ATOM 333 O GLU A 22 -6.290 -11.238 -5.758 1.00 0.95 O ATOM 334 CB GLU A 22 -3.654 -9.569 -5.785 1.00 0.82 C ATOM 335 CG GLU A 22 -3.214 -10.926 -5.232 1.00 1.02 C ATOM 336 CD GLU A 22 -2.193 -10.710 -4.114 1.00 1.93 C ATOM 337 OE1 GLU A 22 -1.803 -9.566 -3.949 1.00 2.52 O ATOM 338 OE2 GLU A 22 -1.862 -11.702 -3.486 1.00 2.61 O ATOM 0 H GLU A 22 -4.719 -7.670 -7.165 1.00 0.57 H new ATOM 0 HA GLU A 22 -4.452 -10.617 -7.495 1.00 0.72 H new ATOM 0 HB2 GLU A 22 -2.801 -9.044 -6.216 1.00 0.82 H new ATOM 0 HB3 GLU A 22 -4.040 -8.943 -4.981 1.00 0.82 H new ATOM 0 HG2 GLU A 22 -4.076 -11.473 -4.852 1.00 1.02 H new ATOM 0 HG3 GLU A 22 -2.778 -11.531 -6.027 1.00 1.02 H new ATOM 345 N HIS A 23 -6.909 -9.124 -6.056 1.00 0.52 N ATOM 346 CA HIS A 23 -8.238 -9.353 -5.407 1.00 0.68 C ATOM 347 C HIS A 23 -9.350 -8.706 -6.241 1.00 0.67 C ATOM 348 O HIS A 23 -10.514 -8.791 -5.901 1.00 0.89 O ATOM 349 CB HIS A 23 -8.225 -8.736 -4.009 1.00 0.71 C ATOM 350 CG HIS A 23 -6.863 -8.987 -3.356 1.00 0.72 C ATOM 351 ND1 HIS A 23 -6.346 -10.116 -3.183 1.00 0.74 N ATOM 352 CD2 HIS A 23 -5.952 -8.085 -2.837 1.00 0.72 C ATOM 353 CE1 HIS A 23 -5.213 -10.023 -2.614 1.00 0.76 C ATOM 354 NE2 HIS A 23 -4.879 -8.761 -2.355 1.00 0.75 N ATOM 0 H HIS A 23 -6.742 -8.173 -6.384 1.00 0.52 H new ATOM 0 HA HIS A 23 -8.425 -10.425 -5.338 1.00 0.68 H new ATOM 0 HB2 HIS A 23 -8.420 -7.665 -4.070 1.00 0.71 H new ATOM 0 HB3 HIS A 23 -9.018 -9.170 -3.400 1.00 0.71 H new ATOM 0 HD1 HIS A 23 -6.779 -10.996 -3.463 1.00 0.74 H new ATOM 0 HD2 HIS A 23 -6.075 -7.012 -2.818 1.00 0.72 H new ATOM 0 HE1 HIS A 23 -4.592 -10.872 -2.369 1.00 0.76 H new ATOM 362 N ASN A 24 -8.966 -8.074 -7.318 1.00 0.50 N ATOM 363 CA ASN A 24 -9.986 -7.417 -8.190 1.00 0.64 C ATOM 364 C ASN A 24 -11.002 -6.652 -7.335 1.00 0.71 C ATOM 365 O ASN A 24 -12.190 -6.692 -7.594 1.00 1.35 O ATOM 366 CB ASN A 24 -10.709 -8.486 -9.006 1.00 0.88 C ATOM 367 CG ASN A 24 -11.240 -7.862 -10.298 1.00 1.89 C ATOM 368 OD1 ASN A 24 -11.790 -6.680 -10.251 1.00 2.09 O flip ATOM 369 ND2 ASN A 24 -11.158 -8.444 -11.362 1.00 3.10 N flip ATOM 0 H ASN A 24 -7.999 -7.984 -7.631 1.00 0.50 H new ATOM 0 HA ASN A 24 -9.488 -6.713 -8.857 1.00 0.64 H new ATOM 0 HB2 ASN A 24 -10.029 -9.306 -9.237 1.00 0.88 H new ATOM 0 HB3 ASN A 24 -11.531 -8.908 -8.427 1.00 0.88 H new ATOM 0 HD21 ASN A 24 -10.729 -9.368 -11.406 1.00 3.10 H new ATOM 0 HD22 ASN A 24 -11.518 -8.008 -12.211 1.00 3.10 H new ATOM 376 N LEU A 25 -10.516 -5.970 -6.335 1.00 0.07 N ATOM 377 CA LEU A 25 -11.443 -5.200 -5.454 1.00 0.10 C ATOM 378 C LEU A 25 -11.563 -3.754 -5.946 1.00 0.17 C ATOM 379 O LEU A 25 -10.624 -3.197 -6.483 1.00 0.20 O ATOM 380 CB LEU A 25 -10.898 -5.211 -4.024 1.00 0.21 C ATOM 381 CG LEU A 25 -11.467 -6.424 -3.274 1.00 0.57 C ATOM 382 CD1 LEU A 25 -10.664 -6.639 -1.990 1.00 0.82 C ATOM 383 CD2 LEU A 25 -12.938 -6.174 -2.910 1.00 0.78 C ATOM 0 H LEU A 25 -9.528 -5.911 -6.090 1.00 0.07 H new ATOM 0 HA LEU A 25 -12.430 -5.662 -5.479 1.00 0.10 H new ATOM 0 HB2 LEU A 25 -9.809 -5.255 -4.038 1.00 0.21 H new ATOM 0 HB3 LEU A 25 -11.173 -4.290 -3.511 1.00 0.21 H new ATOM 0 HG LEU A 25 -11.399 -7.305 -3.912 1.00 0.57 H new ATOM 0 HD11 LEU A 25 -11.062 -7.499 -1.452 1.00 0.82 H new ATOM 0 HD12 LEU A 25 -9.619 -6.820 -2.241 1.00 0.82 H new ATOM 0 HD13 LEU A 25 -10.738 -5.751 -1.362 1.00 0.82 H new ATOM 0 HD21 LEU A 25 -13.333 -7.039 -2.378 1.00 0.78 H new ATOM 0 HD22 LEU A 25 -13.010 -5.293 -2.273 1.00 0.78 H new ATOM 0 HD23 LEU A 25 -13.516 -6.012 -3.820 1.00 0.78 H new ATOM 395 N ASP A 26 -12.717 -3.176 -5.752 1.00 0.33 N ATOM 396 CA ASP A 26 -12.918 -1.768 -6.204 1.00 0.50 C ATOM 397 C ASP A 26 -12.630 -0.797 -5.053 1.00 0.52 C ATOM 398 O ASP A 26 -12.904 -1.090 -3.907 1.00 0.87 O ATOM 399 CB ASP A 26 -14.363 -1.593 -6.666 1.00 0.60 C ATOM 400 CG ASP A 26 -14.442 -1.818 -8.178 1.00 1.06 C ATOM 401 OD1 ASP A 26 -14.372 -2.975 -8.556 1.00 1.10 O ATOM 402 OD2 ASP A 26 -14.566 -0.820 -8.867 1.00 2.24 O ATOM 0 H ASP A 26 -13.523 -3.612 -5.304 1.00 0.33 H new ATOM 0 HA ASP A 26 -12.235 -1.554 -7.026 1.00 0.50 H new ATOM 0 HB2 ASP A 26 -15.011 -2.300 -6.147 1.00 0.60 H new ATOM 0 HB3 ASP A 26 -14.718 -0.593 -6.417 1.00 0.60 H new ATOM 407 N ALA A 27 -12.082 0.339 -5.387 1.00 0.64 N ATOM 408 CA ALA A 27 -11.769 1.340 -4.326 1.00 0.62 C ATOM 409 C ALA A 27 -12.915 2.350 -4.199 1.00 0.69 C ATOM 410 O ALA A 27 -12.913 3.186 -3.318 1.00 0.74 O ATOM 411 CB ALA A 27 -10.481 2.073 -4.697 1.00 0.67 C ATOM 0 H ALA A 27 -11.839 0.616 -6.338 1.00 0.64 H new ATOM 0 HA ALA A 27 -11.644 0.828 -3.372 1.00 0.62 H new ATOM 0 HB1 ALA A 27 -10.245 2.807 -3.926 1.00 0.67 H new ATOM 0 HB2 ALA A 27 -9.664 1.356 -4.777 1.00 0.67 H new ATOM 0 HB3 ALA A 27 -10.613 2.580 -5.653 1.00 0.67 H new ATOM 417 N SER A 28 -13.868 2.249 -5.083 1.00 0.71 N ATOM 418 CA SER A 28 -15.021 3.194 -5.029 1.00 0.77 C ATOM 419 C SER A 28 -15.958 2.818 -3.876 1.00 0.61 C ATOM 420 O SER A 28 -16.700 3.644 -3.381 1.00 0.64 O ATOM 421 CB SER A 28 -15.786 3.125 -6.349 1.00 0.90 C ATOM 422 OG SER A 28 -15.219 4.165 -7.133 1.00 1.97 O ATOM 0 H SER A 28 -13.900 1.560 -5.835 1.00 0.71 H new ATOM 0 HA SER A 28 -14.649 4.206 -4.867 1.00 0.77 H new ATOM 0 HB2 SER A 28 -15.666 2.154 -6.829 1.00 0.90 H new ATOM 0 HB3 SER A 28 -16.855 3.277 -6.199 1.00 0.90 H new ATOM 0 HG SER A 28 -15.657 4.190 -8.009 1.00 1.97 H new ATOM 428 N ALA A 29 -15.905 1.578 -3.474 1.00 0.51 N ATOM 429 CA ALA A 29 -16.785 1.131 -2.355 1.00 0.53 C ATOM 430 C ALA A 29 -16.049 1.265 -1.018 1.00 0.67 C ATOM 431 O ALA A 29 -16.663 1.310 0.029 1.00 0.87 O ATOM 432 CB ALA A 29 -17.175 -0.329 -2.579 1.00 0.68 C ATOM 0 H ALA A 29 -15.297 0.860 -3.867 1.00 0.51 H new ATOM 0 HA ALA A 29 -17.679 1.755 -2.329 1.00 0.53 H new ATOM 0 HB1 ALA A 29 -17.818 -0.663 -1.765 1.00 0.68 H new ATOM 0 HB2 ALA A 29 -17.709 -0.422 -3.525 1.00 0.68 H new ATOM 0 HB3 ALA A 29 -16.276 -0.945 -2.607 1.00 0.68 H new ATOM 438 N ILE A 30 -14.748 1.325 -1.085 1.00 0.66 N ATOM 439 CA ILE A 30 -13.954 1.455 0.172 1.00 0.90 C ATOM 440 C ILE A 30 -13.847 2.930 0.575 1.00 1.19 C ATOM 441 O ILE A 30 -13.497 3.771 -0.229 1.00 1.13 O ATOM 442 CB ILE A 30 -12.548 0.887 -0.064 1.00 0.80 C ATOM 443 CG1 ILE A 30 -12.655 -0.546 -0.631 1.00 0.62 C ATOM 444 CG2 ILE A 30 -11.763 0.874 1.262 1.00 1.03 C ATOM 445 CD1 ILE A 30 -13.541 -1.412 0.278 1.00 0.86 C ATOM 0 H ILE A 30 -14.203 1.290 -1.946 1.00 0.66 H new ATOM 0 HA ILE A 30 -14.449 0.904 0.972 1.00 0.90 H new ATOM 0 HB ILE A 30 -12.020 1.515 -0.782 1.00 0.80 H new ATOM 0 HG12 ILE A 30 -13.073 -0.516 -1.637 1.00 0.62 H new ATOM 0 HG13 ILE A 30 -11.662 -0.988 -0.711 1.00 0.62 H new ATOM 0 HG21 ILE A 30 -10.765 0.470 1.090 1.00 1.03 H new ATOM 0 HG22 ILE A 30 -11.682 1.891 1.647 1.00 1.03 H new ATOM 0 HG23 ILE A 30 -12.286 0.252 1.988 1.00 1.03 H new ATOM 0 HD11 ILE A 30 -13.608 -2.419 -0.133 1.00 0.86 H new ATOM 0 HD12 ILE A 30 -13.105 -1.455 1.276 1.00 0.86 H new ATOM 0 HD13 ILE A 30 -14.538 -0.976 0.336 1.00 0.86 H new ATOM 457 N LYS A 31 -14.151 3.210 1.812 1.00 1.59 N ATOM 458 CA LYS A 31 -14.071 4.625 2.284 1.00 1.91 C ATOM 459 C LYS A 31 -12.625 4.980 2.648 1.00 2.09 C ATOM 460 O LYS A 31 -12.120 4.564 3.672 1.00 2.40 O ATOM 461 CB LYS A 31 -14.964 4.796 3.514 1.00 2.18 C ATOM 462 CG LYS A 31 -14.798 3.581 4.431 1.00 3.22 C ATOM 463 CD LYS A 31 -15.971 2.624 4.211 1.00 3.87 C ATOM 464 CE LYS A 31 -15.688 1.308 4.940 1.00 5.28 C ATOM 465 NZ LYS A 31 -16.830 0.364 4.776 1.00 6.36 N ATOM 0 H LYS A 31 -14.449 2.530 2.512 1.00 1.59 H new ATOM 0 HA LYS A 31 -14.407 5.288 1.487 1.00 1.91 H new ATOM 0 HB2 LYS A 31 -14.697 5.708 4.048 1.00 2.18 H new ATOM 0 HB3 LYS A 31 -16.006 4.897 3.210 1.00 2.18 H new ATOM 0 HG2 LYS A 31 -13.856 3.076 4.219 1.00 3.22 H new ATOM 0 HG3 LYS A 31 -14.762 3.898 5.473 1.00 3.22 H new ATOM 0 HD2 LYS A 31 -16.894 3.069 4.583 1.00 3.87 H new ATOM 0 HD3 LYS A 31 -16.112 2.441 3.146 1.00 3.87 H new ATOM 0 HE2 LYS A 31 -14.777 0.857 4.548 1.00 5.28 H new ATOM 0 HE3 LYS A 31 -15.518 1.501 5.999 1.00 5.28 H new ATOM 0 HZ1 LYS A 31 -16.621 -0.523 5.277 1.00 6.36 H new ATOM 0 HZ2 LYS A 31 -17.692 0.790 5.171 1.00 6.36 H new ATOM 0 HZ3 LYS A 31 -16.974 0.166 3.765 1.00 6.36 H new ATOM 479 N GLY A 32 -11.992 5.742 1.800 1.00 1.91 N ATOM 480 CA GLY A 32 -10.582 6.134 2.078 1.00 2.08 C ATOM 481 C GLY A 32 -10.425 6.562 3.538 1.00 3.02 C ATOM 482 O GLY A 32 -10.882 7.617 3.931 1.00 3.56 O ATOM 0 H GLY A 32 -12.386 6.108 0.933 1.00 1.91 H new ATOM 0 HA2 GLY A 32 -9.917 5.298 1.864 1.00 2.08 H new ATOM 0 HA3 GLY A 32 -10.289 6.951 1.419 1.00 2.08 H new ATOM 486 N THR A 33 -9.778 5.734 4.312 1.00 3.39 N ATOM 487 CA THR A 33 -9.580 6.078 5.751 1.00 4.40 C ATOM 488 C THR A 33 -8.259 6.831 5.937 1.00 4.37 C ATOM 489 O THR A 33 -7.622 6.725 6.967 1.00 5.29 O ATOM 490 CB THR A 33 -9.555 4.789 6.575 1.00 4.92 C ATOM 491 OG1 THR A 33 -8.234 4.278 6.409 1.00 4.26 O ATOM 492 CG2 THR A 33 -10.475 3.726 5.981 1.00 5.26 C ATOM 0 H THR A 33 -9.381 4.842 4.015 1.00 3.39 H new ATOM 0 HA THR A 33 -10.399 6.716 6.085 1.00 4.40 H new ATOM 0 HB THR A 33 -9.857 4.998 7.601 1.00 4.92 H new ATOM 0 HG1 THR A 33 -7.993 4.296 5.459 1.00 4.26 H new ATOM 0 HG21 THR A 33 -10.432 2.825 6.592 1.00 5.26 H new ATOM 0 HG22 THR A 33 -11.498 4.101 5.960 1.00 5.26 H new ATOM 0 HG23 THR A 33 -10.153 3.492 4.966 1.00 5.26 H new ATOM 500 N GLY A 34 -7.874 7.573 4.936 1.00 3.42 N ATOM 501 CA GLY A 34 -6.601 8.337 5.039 1.00 3.38 C ATOM 502 C GLY A 34 -6.636 9.274 6.248 1.00 4.61 C ATOM 503 O GLY A 34 -7.428 9.093 7.153 1.00 5.62 O ATOM 0 H GLY A 34 -8.382 7.683 4.058 1.00 3.42 H new ATOM 0 HA2 GLY A 34 -5.762 7.647 5.130 1.00 3.38 H new ATOM 0 HA3 GLY A 34 -6.442 8.914 4.128 1.00 3.38 H new ATOM 507 N VAL A 35 -5.777 10.255 6.239 1.00 4.55 N ATOM 508 CA VAL A 35 -5.747 11.213 7.383 1.00 5.73 C ATOM 509 C VAL A 35 -7.035 12.042 7.414 1.00 6.77 C ATOM 510 O VAL A 35 -7.490 12.447 8.465 1.00 8.25 O ATOM 511 CB VAL A 35 -4.547 12.144 7.224 1.00 5.48 C ATOM 512 CG1 VAL A 35 -4.725 13.356 8.141 1.00 6.41 C ATOM 513 CG2 VAL A 35 -3.273 11.396 7.620 1.00 4.81 C ATOM 0 H VAL A 35 -5.100 10.435 5.498 1.00 4.55 H new ATOM 0 HA VAL A 35 -5.665 10.655 8.316 1.00 5.73 H new ATOM 0 HB VAL A 35 -4.473 12.474 6.188 1.00 5.48 H new ATOM 0 HG11 VAL A 35 -3.871 14.024 8.031 1.00 6.41 H new ATOM 0 HG12 VAL A 35 -5.638 13.887 7.870 1.00 6.41 H new ATOM 0 HG13 VAL A 35 -4.794 13.022 9.176 1.00 6.41 H new ATOM 0 HG21 VAL A 35 -2.413 12.057 7.508 1.00 4.81 H new ATOM 0 HG22 VAL A 35 -3.349 11.072 8.658 1.00 4.81 H new ATOM 0 HG23 VAL A 35 -3.147 10.525 6.977 1.00 4.81 H new ATOM 523 N GLY A 36 -7.595 12.275 6.259 1.00 6.05 N ATOM 524 CA GLY A 36 -8.850 13.075 6.204 1.00 7.03 C ATOM 525 C GLY A 36 -9.737 12.599 5.052 1.00 6.44 C ATOM 526 O GLY A 36 -9.995 13.333 4.119 1.00 6.15 O ATOM 0 H GLY A 36 -7.242 11.950 5.359 1.00 6.05 H new ATOM 0 HA2 GLY A 36 -9.388 12.984 7.147 1.00 7.03 H new ATOM 0 HA3 GLY A 36 -8.610 14.130 6.075 1.00 7.03 H new ATOM 530 N GLY A 37 -10.185 11.377 5.141 1.00 6.31 N ATOM 531 CA GLY A 37 -11.057 10.836 4.061 1.00 5.75 C ATOM 532 C GLY A 37 -10.257 10.657 2.768 1.00 5.13 C ATOM 533 O GLY A 37 -10.818 10.586 1.693 1.00 4.95 O ATOM 0 H GLY A 37 -9.987 10.734 5.908 1.00 6.31 H new ATOM 0 HA2 GLY A 37 -11.479 9.880 4.370 1.00 5.75 H new ATOM 0 HA3 GLY A 37 -11.894 11.512 3.888 1.00 5.75 H new ATOM 537 N ARG A 38 -8.960 10.589 2.900 1.00 4.90 N ATOM 538 CA ARG A 38 -8.109 10.413 1.685 1.00 4.44 C ATOM 539 C ARG A 38 -7.951 8.922 1.362 1.00 3.46 C ATOM 540 O ARG A 38 -8.042 8.082 2.235 1.00 3.23 O ATOM 541 CB ARG A 38 -6.733 11.026 1.944 1.00 4.70 C ATOM 542 CG ARG A 38 -6.743 12.492 1.503 1.00 5.34 C ATOM 543 CD ARG A 38 -7.828 13.242 2.279 1.00 7.38 C ATOM 544 NE ARG A 38 -7.573 14.706 2.175 1.00 8.15 N ATOM 545 CZ ARG A 38 -8.069 15.508 3.077 1.00 9.72 C ATOM 546 NH1 ARG A 38 -7.615 15.441 4.299 1.00 10.45 N ATOM 547 NH2 ARG A 38 -9.003 16.351 2.728 1.00 10.63 N ATOM 0 H ARG A 38 -8.456 10.647 3.785 1.00 4.90 H new ATOM 0 HA ARG A 38 -8.584 10.910 0.839 1.00 4.44 H new ATOM 0 HB2 ARG A 38 -6.483 10.954 3.003 1.00 4.70 H new ATOM 0 HB3 ARG A 38 -5.968 10.475 1.398 1.00 4.70 H new ATOM 0 HG2 ARG A 38 -5.769 12.946 1.685 1.00 5.34 H new ATOM 0 HG3 ARG A 38 -6.931 12.561 0.432 1.00 5.34 H new ATOM 0 HD2 ARG A 38 -8.812 13.002 1.878 1.00 7.38 H new ATOM 0 HD3 ARG A 38 -7.826 12.933 3.324 1.00 7.38 H new ATOM 0 HE ARG A 38 -7.016 15.078 1.406 1.00 8.15 H new ATOM 0 HH11 ARG A 38 -6.884 14.770 4.536 1.00 10.45 H new ATOM 0 HH12 ARG A 38 -7.991 16.060 5.017 1.00 10.45 H new ATOM 0 HH21 ARG A 38 -9.334 16.375 1.763 1.00 10.63 H new ATOM 0 HH22 ARG A 38 -9.402 16.985 3.420 1.00 10.63 H new ATOM 561 N LEU A 39 -7.719 8.628 0.112 1.00 3.09 N ATOM 562 CA LEU A 39 -7.552 7.198 -0.287 1.00 2.21 C ATOM 563 C LEU A 39 -6.064 6.829 -0.310 1.00 1.91 C ATOM 564 O LEU A 39 -5.256 7.533 -0.882 1.00 2.55 O ATOM 565 CB LEU A 39 -8.152 6.998 -1.683 1.00 2.49 C ATOM 566 CG LEU A 39 -8.108 5.506 -2.061 1.00 1.97 C ATOM 567 CD1 LEU A 39 -9.002 4.701 -1.110 1.00 1.25 C ATOM 568 CD2 LEU A 39 -8.622 5.339 -3.492 1.00 2.68 C ATOM 0 H LEU A 39 -7.638 9.307 -0.645 1.00 3.09 H new ATOM 0 HA LEU A 39 -8.062 6.558 0.433 1.00 2.21 H new ATOM 0 HB2 LEU A 39 -9.181 7.357 -1.701 1.00 2.49 H new ATOM 0 HB3 LEU A 39 -7.597 7.585 -2.415 1.00 2.49 H new ATOM 0 HG LEU A 39 -7.083 5.144 -1.985 1.00 1.97 H new ATOM 0 HD11 LEU A 39 -8.967 3.646 -1.383 1.00 1.25 H new ATOM 0 HD12 LEU A 39 -8.647 4.823 -0.087 1.00 1.25 H new ATOM 0 HD13 LEU A 39 -10.028 5.061 -1.184 1.00 1.25 H new ATOM 0 HD21 LEU A 39 -8.594 4.285 -3.768 1.00 2.68 H new ATOM 0 HD22 LEU A 39 -9.647 5.704 -3.555 1.00 2.68 H new ATOM 0 HD23 LEU A 39 -7.991 5.909 -4.174 1.00 2.68 H new ATOM 580 N THR A 40 -5.735 5.731 0.315 1.00 1.09 N ATOM 581 CA THR A 40 -4.305 5.301 0.339 1.00 0.92 C ATOM 582 C THR A 40 -4.213 3.772 0.350 1.00 0.82 C ATOM 583 O THR A 40 -5.187 3.087 0.110 1.00 0.79 O ATOM 584 CB THR A 40 -3.635 5.863 1.596 1.00 0.58 C ATOM 585 OG1 THR A 40 -4.175 5.098 2.669 1.00 0.17 O ATOM 586 CG2 THR A 40 -4.067 7.301 1.867 1.00 0.75 C ATOM 0 H THR A 40 -6.386 5.118 0.806 1.00 1.09 H new ATOM 0 HA THR A 40 -3.801 5.677 -0.551 1.00 0.92 H new ATOM 0 HB THR A 40 -2.551 5.825 1.487 1.00 0.58 H new ATOM 0 HG1 THR A 40 -3.787 5.403 3.516 1.00 0.17 H new ATOM 0 HG21 THR A 40 -3.572 7.666 2.766 1.00 0.75 H new ATOM 0 HG22 THR A 40 -3.791 7.929 1.020 1.00 0.75 H new ATOM 0 HG23 THR A 40 -5.147 7.336 2.008 1.00 0.75 H new ATOM 594 N ARG A 41 -3.040 3.270 0.627 1.00 0.97 N ATOM 595 CA ARG A 41 -2.865 1.788 0.657 1.00 1.13 C ATOM 596 C ARG A 41 -3.437 1.215 1.956 1.00 1.04 C ATOM 597 O ARG A 41 -3.992 0.134 1.969 1.00 1.24 O ATOM 598 CB ARG A 41 -1.377 1.458 0.568 1.00 1.33 C ATOM 599 CG ARG A 41 -1.208 -0.050 0.370 1.00 1.53 C ATOM 600 CD ARG A 41 -0.222 -0.586 1.411 1.00 0.88 C ATOM 601 NE ARG A 41 -0.052 -2.052 1.206 1.00 1.07 N ATOM 602 CZ ARG A 41 1.099 -2.607 1.471 1.00 1.34 C ATOM 603 NH1 ARG A 41 1.614 -2.456 2.661 1.00 0.52 N ATOM 604 NH2 ARG A 41 1.698 -3.296 0.538 1.00 2.65 N ATOM 0 H ARG A 41 -2.202 3.815 0.832 1.00 0.97 H new ATOM 0 HA ARG A 41 -3.395 1.347 -0.187 1.00 1.13 H new ATOM 0 HB2 ARG A 41 -0.921 1.999 -0.261 1.00 1.33 H new ATOM 0 HB3 ARG A 41 -0.866 1.777 1.476 1.00 1.33 H new ATOM 0 HG2 ARG A 41 -2.170 -0.552 0.470 1.00 1.53 H new ATOM 0 HG3 ARG A 41 -0.843 -0.258 -0.636 1.00 1.53 H new ATOM 0 HD2 ARG A 41 0.738 -0.079 1.317 1.00 0.88 H new ATOM 0 HD3 ARG A 41 -0.591 -0.386 2.417 1.00 0.88 H new ATOM 0 HE ARG A 41 -0.828 -2.617 0.862 1.00 1.07 H new ATOM 0 HH11 ARG A 41 1.118 -1.911 3.366 1.00 0.52 H new ATOM 0 HH12 ARG A 41 2.513 -2.883 2.886 1.00 0.52 H new ATOM 0 HH21 ARG A 41 1.266 -3.394 -0.381 1.00 2.65 H new ATOM 0 HH22 ARG A 41 2.598 -3.737 0.728 1.00 2.65 H new ATOM 618 N GLU A 42 -3.289 1.952 3.022 1.00 0.81 N ATOM 619 CA GLU A 42 -3.818 1.464 4.328 1.00 0.89 C ATOM 620 C GLU A 42 -5.349 1.523 4.333 1.00 0.75 C ATOM 621 O GLU A 42 -5.973 1.378 5.365 1.00 0.70 O ATOM 622 CB GLU A 42 -3.269 2.345 5.449 1.00 0.87 C ATOM 623 CG GLU A 42 -2.075 1.641 6.099 1.00 1.38 C ATOM 624 CD GLU A 42 -1.441 2.571 7.134 1.00 1.15 C ATOM 625 OE1 GLU A 42 -1.865 3.715 7.166 1.00 0.91 O ATOM 626 OE2 GLU A 42 -0.566 2.087 7.833 1.00 2.03 O ATOM 0 H GLU A 42 -2.829 2.862 3.047 1.00 0.81 H new ATOM 0 HA GLU A 42 -3.505 0.431 4.480 1.00 0.89 H new ATOM 0 HB2 GLU A 42 -2.964 3.313 5.052 1.00 0.87 H new ATOM 0 HB3 GLU A 42 -4.044 2.535 6.192 1.00 0.87 H new ATOM 0 HG2 GLU A 42 -2.399 0.716 6.575 1.00 1.38 H new ATOM 0 HG3 GLU A 42 -1.341 1.369 5.340 1.00 1.38 H new ATOM 633 N ASP A 43 -5.916 1.737 3.172 1.00 0.72 N ATOM 634 CA ASP A 43 -7.406 1.806 3.075 1.00 0.59 C ATOM 635 C ASP A 43 -7.949 0.535 2.412 1.00 0.66 C ATOM 636 O ASP A 43 -8.895 -0.060 2.887 1.00 0.59 O ATOM 637 CB ASP A 43 -7.795 3.023 2.237 1.00 0.45 C ATOM 638 CG ASP A 43 -7.443 4.299 3.004 1.00 0.46 C ATOM 639 OD1 ASP A 43 -7.018 4.149 4.138 1.00 1.00 O ATOM 640 OD2 ASP A 43 -7.618 5.352 2.413 1.00 1.42 O ATOM 0 H ASP A 43 -5.415 1.866 2.293 1.00 0.72 H new ATOM 0 HA ASP A 43 -7.830 1.892 4.076 1.00 0.59 H new ATOM 0 HB2 ASP A 43 -7.271 3.003 1.281 1.00 0.45 H new ATOM 0 HB3 ASP A 43 -8.862 3.001 2.016 1.00 0.45 H new ATOM 645 N VAL A 44 -7.335 0.150 1.326 1.00 0.84 N ATOM 646 CA VAL A 44 -7.800 -1.081 0.619 1.00 0.95 C ATOM 647 C VAL A 44 -7.280 -2.330 1.341 1.00 1.13 C ATOM 648 O VAL A 44 -8.040 -3.221 1.669 1.00 0.79 O ATOM 649 CB VAL A 44 -7.272 -1.060 -0.817 1.00 1.14 C ATOM 650 CG1 VAL A 44 -7.836 -2.260 -1.583 1.00 1.21 C ATOM 651 CG2 VAL A 44 -7.729 0.231 -1.501 1.00 1.09 C ATOM 0 H VAL A 44 -6.540 0.627 0.900 1.00 0.84 H new ATOM 0 HA VAL A 44 -8.890 -1.107 0.613 1.00 0.95 H new ATOM 0 HB VAL A 44 -6.183 -1.109 -0.808 1.00 1.14 H new ATOM 0 HG11 VAL A 44 -7.461 -2.247 -2.606 1.00 1.21 H new ATOM 0 HG12 VAL A 44 -7.524 -3.183 -1.094 1.00 1.21 H new ATOM 0 HG13 VAL A 44 -8.925 -2.205 -1.595 1.00 1.21 H new ATOM 0 HG21 VAL A 44 -7.356 0.252 -2.525 1.00 1.09 H new ATOM 0 HG22 VAL A 44 -8.818 0.272 -1.511 1.00 1.09 H new ATOM 0 HG23 VAL A 44 -7.339 1.090 -0.955 1.00 1.09 H new ATOM 661 N GLU A 45 -5.997 -2.368 1.571 1.00 1.76 N ATOM 662 CA GLU A 45 -5.412 -3.539 2.266 1.00 2.04 C ATOM 663 C GLU A 45 -6.101 -3.755 3.621 1.00 1.82 C ATOM 664 O GLU A 45 -6.088 -4.845 4.158 1.00 1.75 O ATOM 665 CB GLU A 45 -3.926 -3.276 2.478 1.00 2.74 C ATOM 666 CG GLU A 45 -3.748 -2.252 3.602 1.00 2.38 C ATOM 667 CD GLU A 45 -3.669 -2.983 4.944 1.00 1.44 C ATOM 668 OE1 GLU A 45 -2.789 -3.821 5.053 1.00 1.63 O ATOM 669 OE2 GLU A 45 -4.491 -2.660 5.784 1.00 1.56 O ATOM 0 H GLU A 45 -5.333 -1.640 1.307 1.00 1.76 H new ATOM 0 HA GLU A 45 -5.556 -4.436 1.663 1.00 2.04 H new ATOM 0 HB2 GLU A 45 -3.413 -4.204 2.732 1.00 2.74 H new ATOM 0 HB3 GLU A 45 -3.476 -2.904 1.557 1.00 2.74 H new ATOM 0 HG2 GLU A 45 -2.842 -1.669 3.438 1.00 2.38 H new ATOM 0 HG3 GLU A 45 -4.582 -1.550 3.606 1.00 2.38 H new ATOM 676 N LYS A 46 -6.688 -2.712 4.142 1.00 1.85 N ATOM 677 CA LYS A 46 -7.383 -2.841 5.458 1.00 1.86 C ATOM 678 C LYS A 46 -8.716 -3.575 5.284 1.00 1.41 C ATOM 679 O LYS A 46 -9.249 -4.132 6.223 1.00 1.80 O ATOM 680 CB LYS A 46 -7.642 -1.447 6.028 1.00 2.05 C ATOM 681 CG LYS A 46 -7.360 -1.457 7.533 1.00 1.91 C ATOM 682 CD LYS A 46 -7.671 -0.075 8.112 1.00 2.00 C ATOM 683 CE LYS A 46 -8.687 -0.222 9.246 1.00 0.97 C ATOM 684 NZ LYS A 46 -9.995 -0.704 8.717 1.00 1.39 N ATOM 0 H LYS A 46 -6.718 -1.784 3.720 1.00 1.85 H new ATOM 0 HA LYS A 46 -6.752 -3.411 6.140 1.00 1.86 H new ATOM 0 HB2 LYS A 46 -7.006 -0.714 5.532 1.00 2.05 H new ATOM 0 HB3 LYS A 46 -8.674 -1.151 5.841 1.00 2.05 H new ATOM 0 HG2 LYS A 46 -7.969 -2.216 8.024 1.00 1.91 H new ATOM 0 HG3 LYS A 46 -6.318 -1.716 7.718 1.00 1.91 H new ATOM 0 HD2 LYS A 46 -6.758 0.391 8.484 1.00 2.00 H new ATOM 0 HD3 LYS A 46 -8.068 0.577 7.334 1.00 2.00 H new ATOM 0 HE2 LYS A 46 -8.310 -0.922 9.992 1.00 0.97 H new ATOM 0 HE3 LYS A 46 -8.822 0.736 9.748 1.00 0.97 H new ATOM 0 HZ1 LYS A 46 -10.761 -0.393 9.349 1.00 1.39 H new ATOM 0 HZ2 LYS A 46 -10.150 -0.313 7.766 1.00 1.39 H new ATOM 0 HZ3 LYS A 46 -9.988 -1.743 8.667 1.00 1.39 H new ATOM 698 N HIS A 47 -9.226 -3.557 4.083 1.00 0.92 N ATOM 699 CA HIS A 47 -10.525 -4.247 3.829 1.00 0.48 C ATOM 700 C HIS A 47 -10.358 -5.762 3.988 1.00 0.55 C ATOM 701 O HIS A 47 -11.325 -6.485 4.129 1.00 0.76 O ATOM 702 CB HIS A 47 -10.991 -3.930 2.409 1.00 0.36 C ATOM 703 CG HIS A 47 -12.519 -3.999 2.352 1.00 0.41 C ATOM 704 ND1 HIS A 47 -13.294 -3.342 3.085 1.00 0.78 N ATOM 705 CD2 HIS A 47 -13.339 -4.754 1.535 1.00 0.84 C ATOM 706 CE1 HIS A 47 -14.511 -3.599 2.817 1.00 1.19 C ATOM 707 NE2 HIS A 47 -14.634 -4.492 1.838 1.00 1.26 N ATOM 0 H HIS A 47 -8.806 -3.100 3.274 1.00 0.92 H new ATOM 0 HA HIS A 47 -11.265 -3.897 4.549 1.00 0.48 H new ATOM 0 HB2 HIS A 47 -10.649 -2.938 2.114 1.00 0.36 H new ATOM 0 HB3 HIS A 47 -10.557 -4.639 1.704 1.00 0.36 H new ATOM 0 HD2 HIS A 47 -13.001 -5.444 0.775 1.00 0.84 H new ATOM 0 HE1 HIS A 47 -15.348 -3.144 3.326 1.00 1.19 H new ATOM 0 HE2 HIS A 47 -15.482 -4.879 1.424 1.00 1.26 H new ATOM 715 N LEU A 48 -9.131 -6.207 3.961 1.00 0.63 N ATOM 716 CA LEU A 48 -8.875 -7.670 4.109 1.00 1.01 C ATOM 717 C LEU A 48 -8.495 -7.991 5.558 1.00 1.60 C ATOM 718 O LEU A 48 -9.322 -8.417 6.340 1.00 1.70 O ATOM 719 CB LEU A 48 -7.731 -8.073 3.180 1.00 0.57 C ATOM 720 CG LEU A 48 -8.242 -8.099 1.738 1.00 1.24 C ATOM 721 CD1 LEU A 48 -7.119 -7.657 0.798 1.00 1.46 C ATOM 722 CD2 LEU A 48 -8.667 -9.524 1.380 1.00 1.79 C ATOM 0 H LEU A 48 -8.300 -5.627 3.844 1.00 0.63 H new ATOM 0 HA LEU A 48 -9.777 -8.224 3.848 1.00 1.01 H new ATOM 0 HB2 LEU A 48 -6.905 -7.368 3.273 1.00 0.57 H new ATOM 0 HB3 LEU A 48 -7.347 -9.054 3.460 1.00 0.57 H new ATOM 0 HG LEU A 48 -9.093 -7.425 1.637 1.00 1.24 H new ATOM 0 HD11 LEU A 48 -7.478 -7.674 -0.231 1.00 1.46 H new ATOM 0 HD12 LEU A 48 -6.805 -6.646 1.056 1.00 1.46 H new ATOM 0 HD13 LEU A 48 -6.272 -8.336 0.898 1.00 1.46 H new ATOM 0 HD21 LEU A 48 -9.032 -9.548 0.353 1.00 1.79 H new ATOM 0 HD22 LEU A 48 -7.813 -10.194 1.477 1.00 1.79 H new ATOM 0 HD23 LEU A 48 -9.460 -9.847 2.054 1.00 1.79 H new