USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 375 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.952 USER MOD Single : A 26 ASN : amide:sc= 0.131 X(o=0.13,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.196 K(o=0.2,f=-2.7!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 147:sc= 0.874 (180deg=0.305) USER MOD Single : A 57 THR OG1 : rot 74:sc= 0.91 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.981 -10.609 -7.680 1.00 0.00 N ATOM 142 CA GLN A 13 5.625 -10.599 -7.102 1.00 0.00 C ATOM 143 C GLN A 13 5.537 -11.315 -5.747 1.00 0.00 C ATOM 144 O GLN A 13 4.708 -10.955 -4.912 1.00 0.00 O ATOM 145 CB GLN A 13 4.609 -11.161 -8.114 1.00 0.00 C ATOM 146 CG GLN A 13 4.815 -12.648 -8.444 1.00 0.00 C ATOM 147 CD GLN A 13 3.841 -13.137 -9.518 1.00 0.00 C ATOM 148 OE1 GLN A 13 4.172 -13.259 -10.691 1.00 0.00 O ATOM 149 NE2 GLN A 13 2.603 -13.435 -9.168 1.00 0.00 N ATOM 0 HA GLN A 13 5.373 -9.559 -6.895 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.603 -11.023 -7.718 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.671 -10.582 -9.036 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.839 -12.805 -8.784 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.685 -13.242 -7.539 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.311 -13.339 -8.195 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.939 -13.761 -9.870 1.00 0.00 H new ATOM 158 N ALA A 14 6.412 -12.295 -5.490 1.00 0.00 N ATOM 159 CA ALA A 14 6.466 -13.027 -4.220 1.00 0.00 C ATOM 160 C ALA A 14 7.040 -12.179 -3.066 1.00 0.00 C ATOM 161 O ALA A 14 6.608 -12.300 -1.917 1.00 0.00 O ATOM 162 CB ALA A 14 7.269 -14.313 -4.444 1.00 0.00 C ATOM 0 H ALA A 14 7.110 -12.605 -6.166 1.00 0.00 H new ATOM 0 HA ALA A 14 5.451 -13.274 -3.908 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.323 -14.875 -3.512 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.779 -14.920 -5.206 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.277 -14.060 -4.774 1.00 0.00 H new ATOM 168 N ASP A 15 7.986 -11.280 -3.370 1.00 0.00 N ATOM 169 CA ASP A 15 8.551 -10.324 -2.408 1.00 0.00 C ATOM 170 C ASP A 15 7.535 -9.244 -2.016 1.00 0.00 C ATOM 171 O ASP A 15 7.423 -8.867 -0.842 1.00 0.00 O ATOM 172 CB ASP A 15 9.839 -9.724 -2.984 1.00 0.00 C ATOM 173 CG ASP A 15 10.548 -8.817 -1.963 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.171 -9.343 -1.012 1.00 0.00 O ATOM 175 OD2 ASP A 15 10.504 -7.573 -2.129 1.00 0.00 O ATOM 0 H ASP A 15 8.386 -11.195 -4.304 1.00 0.00 H new ATOM 0 HA ASP A 15 8.797 -10.853 -1.487 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.511 -10.527 -3.287 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.604 -9.150 -3.880 1.00 0.00 H new ATOM 180 N LEU A 16 6.724 -8.821 -2.991 1.00 0.00 N ATOM 181 CA LEU A 16 5.586 -7.930 -2.788 1.00 0.00 C ATOM 182 C LEU A 16 4.480 -8.612 -1.972 1.00 0.00 C ATOM 183 O LEU A 16 4.028 -8.058 -0.977 1.00 0.00 O ATOM 184 CB LEU A 16 5.062 -7.443 -4.149 1.00 0.00 C ATOM 185 CG LEU A 16 5.999 -6.429 -4.826 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.738 -6.367 -6.329 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.789 -5.027 -4.251 1.00 0.00 C ATOM 0 H LEU A 16 6.847 -9.097 -3.965 1.00 0.00 H new ATOM 0 HA LEU A 16 5.916 -7.066 -2.212 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.927 -8.301 -4.808 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.081 -6.988 -4.013 1.00 0.00 H new ATOM 0 HG LEU A 16 7.020 -6.760 -4.639 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.413 -5.643 -6.786 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.908 -7.350 -6.769 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.706 -6.064 -6.507 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.462 -4.327 -4.745 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.757 -4.717 -4.417 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.997 -5.038 -3.181 1.00 0.00 H new ATOM 199 N ASP A 17 4.076 -9.832 -2.333 1.00 0.00 N ATOM 200 CA ASP A 17 3.013 -10.574 -1.644 1.00 0.00 C ATOM 201 C ASP A 17 3.324 -10.813 -0.153 1.00 0.00 C ATOM 202 O ASP A 17 2.439 -10.694 0.694 1.00 0.00 O ATOM 203 CB ASP A 17 2.828 -11.915 -2.370 1.00 0.00 C ATOM 204 CG ASP A 17 1.618 -12.692 -1.849 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.476 -12.255 -2.122 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.802 -13.737 -1.180 1.00 0.00 O ATOM 0 H ASP A 17 4.481 -10.339 -3.120 1.00 0.00 H new ATOM 0 HA ASP A 17 2.099 -9.981 -1.673 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.709 -11.734 -3.438 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.726 -12.520 -2.247 1.00 0.00 H new ATOM 211 N ALA A 18 4.590 -11.086 0.175 1.00 0.00 N ATOM 212 CA ALA A 18 5.052 -11.271 1.551 1.00 0.00 C ATOM 213 C ALA A 18 5.004 -9.964 2.367 1.00 0.00 C ATOM 214 O ALA A 18 4.549 -9.955 3.512 1.00 0.00 O ATOM 215 CB ALA A 18 6.471 -11.846 1.513 1.00 0.00 C ATOM 0 H ALA A 18 5.332 -11.186 -0.518 1.00 0.00 H new ATOM 0 HA ALA A 18 4.380 -11.965 2.056 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.832 -11.991 2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.462 -12.803 0.992 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.130 -11.154 0.989 1.00 0.00 H new ATOM 221 N LEU A 19 5.438 -8.851 1.763 1.00 0.00 N ATOM 222 CA LEU A 19 5.404 -7.511 2.359 1.00 0.00 C ATOM 223 C LEU A 19 3.955 -7.042 2.583 1.00 0.00 C ATOM 224 O LEU A 19 3.613 -6.550 3.658 1.00 0.00 O ATOM 225 CB LEU A 19 6.151 -6.558 1.406 1.00 0.00 C ATOM 226 CG LEU A 19 6.328 -5.131 1.968 1.00 0.00 C ATOM 227 CD1 LEU A 19 7.632 -5.017 2.753 1.00 0.00 C ATOM 228 CD2 LEU A 19 6.313 -4.136 0.811 1.00 0.00 C ATOM 0 H LEU A 19 5.832 -8.858 0.822 1.00 0.00 H new ATOM 0 HA LEU A 19 5.886 -7.522 3.337 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.133 -6.976 1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.608 -6.503 0.463 1.00 0.00 H new ATOM 0 HG LEU A 19 5.508 -4.909 2.651 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.736 -4.003 3.140 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.620 -5.723 3.583 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.473 -5.243 2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.437 -3.125 1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.128 -4.364 0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.363 -4.207 0.282 1.00 0.00 H new ATOM 240 N LEU A 20 3.097 -7.229 1.579 1.00 0.00 N ATOM 241 CA LEU A 20 1.698 -6.804 1.587 1.00 0.00 C ATOM 242 C LEU A 20 0.875 -7.569 2.636 1.00 0.00 C ATOM 243 O LEU A 20 0.151 -6.950 3.411 1.00 0.00 O ATOM 244 CB LEU A 20 1.114 -6.992 0.180 1.00 0.00 C ATOM 245 CG LEU A 20 1.661 -5.995 -0.867 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.380 -6.477 -2.292 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.011 -4.621 -0.717 1.00 0.00 C ATOM 0 H LEU A 20 3.365 -7.695 0.712 1.00 0.00 H new ATOM 0 HA LEU A 20 1.651 -5.751 1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.324 -8.007 -0.156 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.030 -6.891 0.231 1.00 0.00 H new ATOM 0 HG LEU A 20 2.735 -5.928 -0.693 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.777 -5.755 -3.005 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.859 -7.443 -2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.304 -6.577 -2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.417 -3.943 -1.467 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.067 -4.711 -0.854 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.218 -4.227 0.278 1.00 0.00 H new ATOM 259 N SER A 21 1.027 -8.895 2.751 1.00 0.00 N ATOM 260 CA SER A 21 0.385 -9.671 3.830 1.00 0.00 C ATOM 261 C SER A 21 0.831 -9.220 5.224 1.00 0.00 C ATOM 262 O SER A 21 0.016 -9.212 6.148 1.00 0.00 O ATOM 263 CB SER A 21 0.673 -11.168 3.685 1.00 0.00 C ATOM 264 OG SER A 21 -0.067 -11.689 2.594 1.00 0.00 O ATOM 0 H SER A 21 1.589 -9.457 2.111 1.00 0.00 H new ATOM 0 HA SER A 21 -0.685 -9.487 3.731 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.739 -11.330 3.525 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.405 -11.691 4.603 1.00 0.00 H new ATOM 0 HG SER A 21 0.119 -12.647 2.500 1.00 0.00 H new ATOM 270 N ALA A 22 2.084 -8.785 5.385 1.00 0.00 N ATOM 271 CA ALA A 22 2.597 -8.298 6.666 1.00 0.00 C ATOM 272 C ALA A 22 1.998 -6.934 7.061 1.00 0.00 C ATOM 273 O ALA A 22 1.710 -6.716 8.237 1.00 0.00 O ATOM 274 CB ALA A 22 4.128 -8.290 6.612 1.00 0.00 C ATOM 0 H ALA A 22 2.770 -8.761 4.631 1.00 0.00 H new ATOM 0 HA ALA A 22 2.281 -8.975 7.460 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.524 -7.929 7.561 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.491 -9.301 6.429 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.460 -7.634 5.807 1.00 0.00 H new ATOM 280 N VAL A 23 1.723 -6.031 6.111 1.00 0.00 N ATOM 281 CA VAL A 23 1.090 -4.729 6.420 1.00 0.00 C ATOM 282 C VAL A 23 -0.434 -4.819 6.538 1.00 0.00 C ATOM 283 O VAL A 23 -1.016 -4.140 7.386 1.00 0.00 O ATOM 284 CB VAL A 23 1.568 -3.627 5.457 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.244 -3.961 4.009 1.00 0.00 C ATOM 286 CG2 VAL A 23 0.988 -2.245 5.776 1.00 0.00 C ATOM 0 H VAL A 23 1.926 -6.172 5.121 1.00 0.00 H new ATOM 0 HA VAL A 23 1.428 -4.437 7.414 1.00 0.00 H new ATOM 0 HB VAL A 23 2.648 -3.587 5.599 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.598 -3.158 3.362 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.736 -4.893 3.732 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.166 -4.071 3.894 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.367 -1.517 5.059 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.100 -2.284 5.714 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.284 -1.950 6.783 1.00 0.00 H new ATOM 296 N ARG A 24 -1.083 -5.719 5.786 1.00 0.00 N ATOM 297 CA ARG A 24 -2.527 -6.020 5.900 1.00 0.00 C ATOM 298 C ARG A 24 -2.892 -6.657 7.252 1.00 0.00 C ATOM 299 O ARG A 24 -3.981 -6.416 7.770 1.00 0.00 O ATOM 300 CB ARG A 24 -2.923 -6.928 4.718 1.00 0.00 C ATOM 301 CG ARG A 24 -4.434 -7.028 4.440 1.00 0.00 C ATOM 302 CD ARG A 24 -5.047 -5.751 3.839 1.00 0.00 C ATOM 303 NE ARG A 24 -6.444 -6.010 3.423 1.00 0.00 N ATOM 304 CZ ARG A 24 -7.050 -5.631 2.311 1.00 0.00 C ATOM 305 NH1 ARG A 24 -6.540 -4.774 1.475 1.00 0.00 N ATOM 306 NH2 ARG A 24 -8.220 -6.122 2.014 1.00 0.00 N ATOM 0 H ARG A 24 -0.615 -6.271 5.067 1.00 0.00 H new ATOM 0 HA ARG A 24 -3.089 -5.087 5.859 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.429 -6.561 3.818 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.538 -7.930 4.907 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.613 -7.860 3.759 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.949 -7.262 5.371 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.020 -4.945 4.572 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.458 -5.423 2.982 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.011 -6.549 4.077 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.628 -4.359 1.664 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.053 -4.518 0.631 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.664 -6.795 2.638 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.692 -5.833 1.157 1.00 0.00 H new ATOM 320 N ASP A 25 -1.962 -7.405 7.855 1.00 0.00 N ATOM 321 CA ASP A 25 -2.051 -7.963 9.222 1.00 0.00 C ATOM 322 C ASP A 25 -1.390 -7.056 10.293 1.00 0.00 C ATOM 323 O ASP A 25 -1.179 -7.451 11.441 1.00 0.00 O ATOM 324 CB ASP A 25 -1.471 -9.392 9.204 1.00 0.00 C ATOM 325 CG ASP A 25 -1.772 -10.204 10.478 1.00 0.00 C ATOM 326 OD1 ASP A 25 -2.918 -10.152 10.990 1.00 0.00 O ATOM 327 OD2 ASP A 25 -0.882 -10.958 10.938 1.00 0.00 O ATOM 0 H ASP A 25 -1.088 -7.652 7.391 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.099 -8.006 9.520 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.872 -9.925 8.342 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.391 -9.334 9.069 1.00 0.00 H new ATOM 332 N ASN A 26 -1.026 -5.825 9.907 1.00 0.00 N ATOM 333 CA ASN A 26 -0.388 -4.776 10.711 1.00 0.00 C ATOM 334 C ASN A 26 0.865 -5.212 11.501 1.00 0.00 C ATOM 335 O ASN A 26 1.168 -4.669 12.567 1.00 0.00 O ATOM 336 CB ASN A 26 -1.447 -3.941 11.465 1.00 0.00 C ATOM 337 CG ASN A 26 -2.175 -4.652 12.593 1.00 0.00 C ATOM 338 OD1 ASN A 26 -3.341 -5.017 12.490 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.538 -4.832 13.726 1.00 0.00 N ATOM 0 H ASN A 26 -1.183 -5.514 8.948 1.00 0.00 H new ATOM 0 HA ASN A 26 0.084 -4.078 10.020 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.959 -3.056 11.874 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.187 -3.592 10.744 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.013 -5.273 14.514 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.568 -4.531 13.819 1.00 0.00 H new ATOM 346 N ARG A 27 1.614 -6.174 10.950 1.00 0.00 N ATOM 347 CA ARG A 27 2.978 -6.535 11.363 1.00 0.00 C ATOM 348 C ARG A 27 4.017 -5.528 10.850 1.00 0.00 C ATOM 349 O ARG A 27 5.030 -5.297 11.513 1.00 0.00 O ATOM 350 CB ARG A 27 3.358 -7.936 10.834 1.00 0.00 C ATOM 351 CG ARG A 27 2.367 -9.090 11.057 1.00 0.00 C ATOM 352 CD ARG A 27 2.079 -9.396 12.532 1.00 0.00 C ATOM 353 NE ARG A 27 1.003 -8.541 13.060 1.00 0.00 N ATOM 354 CZ ARG A 27 0.791 -8.218 14.318 1.00 0.00 C ATOM 355 NH1 ARG A 27 1.563 -8.606 15.288 1.00 0.00 N ATOM 356 NH2 ARG A 27 -0.243 -7.497 14.631 1.00 0.00 N ATOM 0 H ARG A 27 1.276 -6.745 10.175 1.00 0.00 H new ATOM 0 HA ARG A 27 2.984 -6.529 12.453 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.534 -7.851 9.762 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.306 -8.219 11.291 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.428 -8.849 10.558 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.760 -9.988 10.581 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.798 -10.444 12.639 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.985 -9.247 13.119 1.00 0.00 H new ATOM 0 HE ARG A 27 0.351 -8.157 12.376 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.377 -9.188 15.090 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.355 -8.328 16.247 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.886 -7.184 13.903 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.412 -7.244 15.604 1.00 0.00 H new ATOM 370 N LEU A 28 3.766 -4.943 9.674 1.00 0.00 N ATOM 371 CA LEU A 28 4.661 -4.040 8.953 1.00 0.00 C ATOM 372 C LEU A 28 3.988 -2.655 8.834 1.00 0.00 C ATOM 373 O LEU A 28 2.775 -2.581 8.622 1.00 0.00 O ATOM 374 CB LEU A 28 4.957 -4.731 7.604 1.00 0.00 C ATOM 375 CG LEU A 28 6.270 -4.413 6.864 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.423 -2.946 6.534 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.503 -4.838 7.661 1.00 0.00 C ATOM 0 H LEU A 28 2.889 -5.096 9.177 1.00 0.00 H new ATOM 0 HA LEU A 28 5.608 -3.854 9.459 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.930 -5.807 7.775 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.135 -4.495 6.928 1.00 0.00 H new ATOM 0 HG LEU A 28 6.204 -4.987 5.939 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.367 -2.787 6.014 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.599 -2.629 5.895 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.413 -2.363 7.455 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.403 -4.593 7.097 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.518 -4.312 8.616 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.468 -5.913 7.839 1.00 0.00 H new ATOM 389 N SER A 29 4.741 -1.564 8.986 1.00 0.00 N ATOM 390 CA SER A 29 4.222 -0.185 8.892 1.00 0.00 C ATOM 391 C SER A 29 4.182 0.353 7.449 1.00 0.00 C ATOM 392 O SER A 29 4.960 -0.066 6.595 1.00 0.00 O ATOM 393 CB SER A 29 5.019 0.769 9.795 1.00 0.00 C ATOM 394 OG SER A 29 5.016 0.336 11.150 1.00 0.00 O ATOM 0 H SER A 29 5.741 -1.606 9.180 1.00 0.00 H new ATOM 0 HA SER A 29 3.190 -0.229 9.241 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.046 0.836 9.437 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.593 1.770 9.732 1.00 0.00 H new ATOM 0 HG SER A 29 5.533 0.965 11.695 1.00 0.00 H new ATOM 400 N ILE A 30 3.329 1.346 7.188 1.00 0.00 N ATOM 401 CA ILE A 30 3.177 2.027 5.886 1.00 0.00 C ATOM 402 C ILE A 30 4.521 2.567 5.372 1.00 0.00 C ATOM 403 O ILE A 30 4.907 2.289 4.236 1.00 0.00 O ATOM 404 CB ILE A 30 2.148 3.179 6.044 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.733 2.682 6.419 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.082 4.080 4.800 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.033 1.826 5.362 1.00 0.00 C ATOM 0 H ILE A 30 2.699 1.717 7.899 1.00 0.00 H new ATOM 0 HA ILE A 30 2.819 1.308 5.149 1.00 0.00 H new ATOM 0 HB ILE A 30 2.517 3.775 6.879 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.802 2.105 7.341 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.107 3.549 6.632 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.348 4.870 4.961 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.061 4.525 4.621 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.790 3.485 3.935 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.951 1.531 5.726 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.078 2.401 4.443 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.628 0.935 5.163 1.00 0.00 H new ATOM 419 N GLU A 31 5.261 3.310 6.199 1.00 0.00 N ATOM 420 CA GLU A 31 6.535 3.924 5.794 1.00 0.00 C ATOM 421 C GLU A 31 7.707 2.925 5.773 1.00 0.00 C ATOM 422 O GLU A 31 8.641 3.084 4.986 1.00 0.00 O ATOM 423 CB GLU A 31 6.857 5.126 6.692 1.00 0.00 C ATOM 424 CG GLU A 31 5.767 6.208 6.604 1.00 0.00 C ATOM 425 CD GLU A 31 6.155 7.516 7.322 1.00 0.00 C ATOM 426 OE1 GLU A 31 6.703 7.480 8.455 1.00 0.00 O ATOM 427 OE2 GLU A 31 5.860 8.605 6.763 1.00 0.00 O ATOM 0 H GLU A 31 4.998 3.504 7.165 1.00 0.00 H new ATOM 0 HA GLU A 31 6.408 4.267 4.767 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.957 4.793 7.725 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.817 5.552 6.400 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.561 6.423 5.556 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.844 5.822 7.038 1.00 0.00 H new ATOM 434 N GLN A 32 7.628 1.852 6.566 1.00 0.00 N ATOM 435 CA GLN A 32 8.571 0.736 6.502 1.00 0.00 C ATOM 436 C GLN A 32 8.422 -0.022 5.178 1.00 0.00 C ATOM 437 O GLN A 32 9.417 -0.319 4.521 1.00 0.00 O ATOM 438 CB GLN A 32 8.332 -0.204 7.688 1.00 0.00 C ATOM 439 CG GLN A 32 8.769 0.335 9.056 1.00 0.00 C ATOM 440 CD GLN A 32 8.463 -0.645 10.193 1.00 0.00 C ATOM 441 OE1 GLN A 32 7.708 -1.607 10.058 1.00 0.00 O ATOM 442 NE2 GLN A 32 9.015 -0.439 11.370 1.00 0.00 N ATOM 0 H GLN A 32 6.903 1.735 7.274 1.00 0.00 H new ATOM 0 HA GLN A 32 9.587 1.126 6.554 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.269 -0.441 7.733 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.859 -1.139 7.500 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.839 0.543 9.037 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.264 1.281 9.249 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.644 0.352 11.507 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.813 -1.070 12.145 1.00 0.00 H new ATOM 451 N ALA A 33 7.189 -0.280 4.724 1.00 0.00 N ATOM 452 CA ALA A 33 6.938 -0.938 3.445 1.00 0.00 C ATOM 453 C ALA A 33 7.447 -0.114 2.248 1.00 0.00 C ATOM 454 O ALA A 33 7.907 -0.691 1.262 1.00 0.00 O ATOM 455 CB ALA A 33 5.445 -1.280 3.354 1.00 0.00 C ATOM 0 H ALA A 33 6.341 -0.037 5.236 1.00 0.00 H new ATOM 0 HA ALA A 33 7.510 -1.865 3.397 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.242 -1.772 2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.174 -1.946 4.173 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.857 -0.365 3.421 1.00 0.00 H new ATOM 461 N VAL A 34 7.462 1.221 2.347 1.00 0.00 N ATOM 462 CA VAL A 34 8.054 2.105 1.329 1.00 0.00 C ATOM 463 C VAL A 34 9.582 2.091 1.402 1.00 0.00 C ATOM 464 O VAL A 34 10.235 2.007 0.360 1.00 0.00 O ATOM 465 CB VAL A 34 7.486 3.533 1.437 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.115 4.499 0.424 1.00 0.00 C ATOM 467 CG2 VAL A 34 5.976 3.513 1.167 1.00 0.00 C ATOM 0 H VAL A 34 7.062 1.723 3.139 1.00 0.00 H new ATOM 0 HA VAL A 34 7.777 1.720 0.348 1.00 0.00 H new ATOM 0 HB VAL A 34 7.715 3.878 2.445 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.677 5.490 0.546 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.190 4.554 0.593 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.925 4.140 -0.588 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.579 4.525 1.245 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.791 3.126 0.165 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.484 2.873 1.899 1.00 0.00 H new ATOM 477 N THR A 35 10.178 2.103 2.601 1.00 0.00 N ATOM 478 CA THR A 35 11.647 2.079 2.748 1.00 0.00 C ATOM 479 C THR A 35 12.284 0.735 2.373 1.00 0.00 C ATOM 480 O THR A 35 13.452 0.700 1.984 1.00 0.00 O ATOM 481 CB THR A 35 12.101 2.592 4.130 1.00 0.00 C ATOM 482 OG1 THR A 35 13.304 3.325 4.004 1.00 0.00 O ATOM 483 CG2 THR A 35 12.345 1.516 5.198 1.00 0.00 C ATOM 0 H THR A 35 9.670 2.129 3.485 1.00 0.00 H new ATOM 0 HA THR A 35 12.029 2.784 2.010 1.00 0.00 H new ATOM 0 HB THR A 35 11.261 3.197 4.470 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.584 3.648 4.886 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.660 1.991 6.127 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.424 0.958 5.369 1.00 0.00 H new ATOM 0 HG23 THR A 35 13.124 0.835 4.857 1.00 0.00 H new ATOM 491 N LEU A 36 11.515 -0.360 2.437 1.00 0.00 N ATOM 492 CA LEU A 36 11.916 -1.697 1.970 1.00 0.00 C ATOM 493 C LEU A 36 11.635 -1.923 0.471 1.00 0.00 C ATOM 494 O LEU A 36 12.356 -2.693 -0.167 1.00 0.00 O ATOM 495 CB LEU A 36 11.243 -2.771 2.847 1.00 0.00 C ATOM 496 CG LEU A 36 11.647 -2.755 4.338 1.00 0.00 C ATOM 497 CD1 LEU A 36 10.908 -3.865 5.085 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.152 -2.926 4.550 1.00 0.00 C ATOM 0 H LEU A 36 10.572 -0.342 2.825 1.00 0.00 H new ATOM 0 HA LEU A 36 12.998 -1.776 2.074 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.162 -2.647 2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.478 -3.752 2.435 1.00 0.00 H new ATOM 0 HG LEU A 36 11.371 -1.775 4.728 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.196 -3.850 6.136 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.833 -3.707 5.001 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.168 -4.831 4.651 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.374 -2.906 5.617 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.473 -3.879 4.130 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.684 -2.114 4.054 1.00 0.00 H new ATOM 686 N ASP A 51 2.275 7.579 -5.565 1.00 0.00 N ATOM 687 CA ASP A 51 3.457 7.215 -4.769 1.00 0.00 C ATOM 688 C ASP A 51 3.216 5.948 -3.929 1.00 0.00 C ATOM 689 O ASP A 51 2.095 5.666 -3.508 1.00 0.00 O ATOM 690 CB ASP A 51 3.851 8.385 -3.856 1.00 0.00 C ATOM 691 CG ASP A 51 5.080 8.046 -3.006 1.00 0.00 C ATOM 692 OD1 ASP A 51 6.190 7.917 -3.574 1.00 0.00 O ATOM 693 OD2 ASP A 51 4.921 7.805 -1.787 1.00 0.00 O ATOM 0 HA ASP A 51 4.271 7.000 -5.462 1.00 0.00 H new ATOM 0 HB2 ASP A 51 4.059 9.267 -4.462 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.015 8.636 -3.204 1.00 0.00 H new ATOM 698 N ALA A 52 4.285 5.204 -3.631 1.00 0.00 N ATOM 699 CA ALA A 52 4.224 3.967 -2.859 1.00 0.00 C ATOM 700 C ALA A 52 3.532 4.142 -1.496 1.00 0.00 C ATOM 701 O ALA A 52 2.782 3.252 -1.088 1.00 0.00 O ATOM 702 CB ALA A 52 5.643 3.417 -2.708 1.00 0.00 C ATOM 0 H ALA A 52 5.230 5.451 -3.925 1.00 0.00 H new ATOM 0 HA ALA A 52 3.606 3.251 -3.401 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.615 2.492 -2.133 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.063 3.219 -3.694 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.263 4.148 -2.189 1.00 0.00 H new ATOM 708 N LYS A 53 3.701 5.279 -0.799 1.00 0.00 N ATOM 709 CA LYS A 53 3.032 5.511 0.496 1.00 0.00 C ATOM 710 C LYS A 53 1.518 5.686 0.345 1.00 0.00 C ATOM 711 O LYS A 53 0.758 5.149 1.146 1.00 0.00 O ATOM 712 CB LYS A 53 3.637 6.724 1.222 1.00 0.00 C ATOM 713 CG LYS A 53 3.311 6.640 2.724 1.00 0.00 C ATOM 714 CD LYS A 53 3.332 8.001 3.420 1.00 0.00 C ATOM 715 CE LYS A 53 2.904 7.836 4.885 1.00 0.00 C ATOM 716 NZ LYS A 53 3.191 9.059 5.671 1.00 0.00 N ATOM 0 H LYS A 53 4.293 6.050 -1.108 1.00 0.00 H new ATOM 0 HA LYS A 53 3.202 4.619 1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.717 6.748 1.074 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.237 7.648 0.804 1.00 0.00 H new ATOM 0 HG2 LYS A 53 2.327 6.189 2.851 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.030 5.980 3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 53 4.332 8.432 3.369 1.00 0.00 H new ATOM 0 HD3 LYS A 53 2.661 8.692 2.910 1.00 0.00 H new ATOM 0 HE2 LYS A 53 1.838 7.613 4.932 1.00 0.00 H new ATOM 0 HE3 LYS A 53 3.427 6.987 5.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 2.466 9.177 6.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 4.127 8.973 6.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 3.182 9.887 5.041 1.00 0.00 H new ATOM 730 N GLU A 54 1.067 6.387 -0.695 1.00 0.00 N ATOM 731 CA GLU A 54 -0.357 6.552 -1.006 1.00 0.00 C ATOM 732 C GLU A 54 -0.996 5.201 -1.377 1.00 0.00 C ATOM 733 O GLU A 54 -2.083 4.869 -0.901 1.00 0.00 O ATOM 734 CB GLU A 54 -0.510 7.589 -2.137 1.00 0.00 C ATOM 735 CG GLU A 54 -1.959 7.943 -2.503 1.00 0.00 C ATOM 736 CD GLU A 54 -2.767 8.656 -1.397 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.178 9.217 -0.439 1.00 0.00 O ATOM 738 OE2 GLU A 54 -4.016 8.686 -1.511 1.00 0.00 O ATOM 0 H GLU A 54 1.684 6.862 -1.353 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.884 6.919 -0.125 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.008 8.502 -1.844 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.009 7.209 -3.027 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.947 8.579 -3.388 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.481 7.026 -2.777 1.00 0.00 H new ATOM 745 N ILE A 55 -0.281 4.381 -2.159 1.00 0.00 N ATOM 746 CA ILE A 55 -0.685 3.015 -2.513 1.00 0.00 C ATOM 747 C ILE A 55 -0.789 2.137 -1.257 1.00 0.00 C ATOM 748 O ILE A 55 -1.820 1.493 -1.063 1.00 0.00 O ATOM 749 CB ILE A 55 0.306 2.429 -3.549 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.216 3.193 -4.892 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.024 0.939 -3.792 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.498 3.085 -5.728 1.00 0.00 C ATOM 0 H ILE A 55 0.611 4.654 -2.571 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.675 3.038 -2.969 1.00 0.00 H new ATOM 0 HB ILE A 55 1.311 2.541 -3.142 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.622 2.804 -5.470 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.006 4.244 -4.693 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.732 0.549 -4.523 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.130 0.391 -2.856 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.991 0.818 -4.170 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.374 3.641 -6.658 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.335 3.500 -5.166 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.697 2.038 -5.955 1.00 0.00 H new ATOM 764 N LEU A 56 0.216 2.148 -0.372 1.00 0.00 N ATOM 765 CA LEU A 56 0.180 1.410 0.895 1.00 0.00 C ATOM 766 C LEU A 56 -0.963 1.889 1.802 1.00 0.00 C ATOM 767 O LEU A 56 -1.691 1.056 2.344 1.00 0.00 O ATOM 768 CB LEU A 56 1.528 1.538 1.643 1.00 0.00 C ATOM 769 CG LEU A 56 2.534 0.382 1.536 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.924 -0.987 1.817 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.250 0.333 0.198 1.00 0.00 C ATOM 0 H LEU A 56 1.080 2.671 -0.516 1.00 0.00 H new ATOM 0 HA LEU A 56 0.003 0.363 0.650 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.021 2.442 1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.308 1.691 2.700 1.00 0.00 H new ATOM 0 HG LEU A 56 3.261 0.603 2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.693 -1.754 1.723 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.517 -1.003 2.828 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.126 -1.184 1.101 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.946 -0.506 0.188 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.519 0.208 -0.601 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.799 1.262 0.045 1.00 0.00 H new ATOM 783 N THR A 57 -1.161 3.206 1.946 1.00 0.00 N ATOM 784 CA THR A 57 -2.253 3.772 2.749 1.00 0.00 C ATOM 785 C THR A 57 -3.622 3.264 2.281 1.00 0.00 C ATOM 786 O THR A 57 -4.405 2.767 3.097 1.00 0.00 O ATOM 787 CB THR A 57 -2.207 5.312 2.749 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.986 5.760 3.290 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.306 5.928 3.610 1.00 0.00 C ATOM 0 H THR A 57 -0.567 3.910 1.508 1.00 0.00 H new ATOM 0 HA THR A 57 -2.109 3.431 3.774 1.00 0.00 H new ATOM 0 HB THR A 57 -2.335 5.616 1.710 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.266 5.608 2.643 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.229 7.015 3.576 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.281 5.621 3.230 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.195 5.589 4.640 1.00 0.00 H new ATOM 797 N ARG A 58 -3.899 3.305 0.967 1.00 0.00 N ATOM 798 CA ARG A 58 -5.152 2.796 0.381 1.00 0.00 C ATOM 799 C ARG A 58 -5.282 1.269 0.467 1.00 0.00 C ATOM 800 O ARG A 58 -6.388 0.770 0.665 1.00 0.00 O ATOM 801 CB ARG A 58 -5.291 3.268 -1.076 1.00 0.00 C ATOM 802 CG ARG A 58 -5.424 4.794 -1.217 1.00 0.00 C ATOM 803 CD ARG A 58 -5.514 5.184 -2.700 1.00 0.00 C ATOM 804 NE ARG A 58 -5.441 6.644 -2.859 1.00 0.00 N ATOM 805 CZ ARG A 58 -5.836 7.378 -3.879 1.00 0.00 C ATOM 806 NH1 ARG A 58 -6.421 6.882 -4.935 1.00 0.00 N ATOM 807 NH2 ARG A 58 -5.615 8.657 -3.835 1.00 0.00 N ATOM 0 H ARG A 58 -3.257 3.694 0.277 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.966 3.209 0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.422 2.933 -1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.165 2.792 -1.522 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.312 5.139 -0.688 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.567 5.285 -0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.703 4.712 -3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.448 4.813 -3.123 1.00 0.00 H new ATOM 0 HE ARG A 58 -5.031 7.155 -2.077 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.593 5.879 -4.999 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.706 7.498 -5.696 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.147 9.066 -3.026 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.909 9.252 -4.609 1.00 0.00 H new ATOM 821 N PHE A 59 -4.178 0.526 0.369 1.00 0.00 N ATOM 822 CA PHE A 59 -4.166 -0.932 0.498 1.00 0.00 C ATOM 823 C PHE A 59 -4.470 -1.392 1.928 1.00 0.00 C ATOM 824 O PHE A 59 -5.252 -2.326 2.121 1.00 0.00 O ATOM 825 CB PHE A 59 -2.820 -1.481 0.009 1.00 0.00 C ATOM 826 CG PHE A 59 -2.686 -2.978 0.210 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.417 -3.870 -0.599 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.902 -3.475 1.265 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.372 -5.252 -0.343 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.850 -4.858 1.510 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.585 -5.749 0.711 1.00 0.00 C ATOM 0 H PHE A 59 -3.256 0.925 0.196 1.00 0.00 H new ATOM 0 HA PHE A 59 -4.963 -1.334 -0.127 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.702 -1.249 -1.050 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.013 -0.975 0.538 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.013 -3.492 -1.417 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.340 -2.795 1.887 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.943 -5.933 -0.957 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.241 -5.238 2.317 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.546 -6.811 0.905 1.00 0.00 H new ATOM 841 N LYS A 60 -3.907 -0.722 2.944 1.00 0.00 N ATOM 842 CA LYS A 60 -4.176 -1.030 4.361 1.00 0.00 C ATOM 843 C LYS A 60 -5.590 -0.605 4.797 1.00 0.00 C ATOM 844 O LYS A 60 -6.226 -1.305 5.587 1.00 0.00 O ATOM 845 CB LYS A 60 -3.077 -0.399 5.232 1.00 0.00 C ATOM 846 CG LYS A 60 -3.070 -1.003 6.642 1.00 0.00 C ATOM 847 CD LYS A 60 -1.980 -0.381 7.519 1.00 0.00 C ATOM 848 CE LYS A 60 -1.982 -1.051 8.901 1.00 0.00 C ATOM 849 NZ LYS A 60 -0.970 -0.444 9.804 1.00 0.00 N ATOM 0 H LYS A 60 -3.252 0.049 2.809 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.150 -2.111 4.495 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.105 -0.553 4.763 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.234 0.678 5.296 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.043 -0.850 7.108 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.914 -2.080 6.576 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -1.006 -0.504 7.046 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.151 0.690 7.623 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.972 -0.960 9.349 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.779 -2.116 8.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.999 -0.920 10.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -0.023 -0.553 9.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.179 0.567 9.929 1.00 0.00 H new ATOM 863 N ASP A 61 -6.111 0.489 4.231 1.00 0.00 N ATOM 864 CA ASP A 61 -7.499 0.948 4.420 1.00 0.00 C ATOM 865 C ASP A 61 -8.541 0.069 3.681 1.00 0.00 C ATOM 866 O ASP A 61 -9.742 0.141 3.960 1.00 0.00 O ATOM 867 CB ASP A 61 -7.584 2.419 3.966 1.00 0.00 C ATOM 868 CG ASP A 61 -8.956 3.064 4.246 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.323 3.200 5.439 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.635 3.482 3.277 1.00 0.00 O ATOM 0 H ASP A 61 -5.571 1.096 3.615 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.751 0.859 5.477 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.809 2.994 4.473 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.375 2.475 2.898 1.00 0.00 H new ATOM 875 N GLY A 62 -8.102 -0.780 2.743 1.00 0.00 N ATOM 876 CA GLY A 62 -8.956 -1.662 1.935 1.00 0.00 C ATOM 877 C GLY A 62 -9.631 -0.982 0.732 1.00 0.00 C ATOM 878 O GLY A 62 -10.473 -1.597 0.073 1.00 0.00 O ATOM 0 H GLY A 62 -7.112 -0.875 2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.354 -2.495 1.573 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.729 -2.083 2.577 1.00 0.00 H new ATOM 882 N GLY A 63 -9.269 0.270 0.422 1.00 0.00 N ATOM 883 CA GLY A 63 -9.744 1.016 -0.755 1.00 0.00 C ATOM 884 C GLY A 63 -9.048 0.634 -2.074 1.00 0.00 C ATOM 885 O GLY A 63 -9.544 0.973 -3.154 1.00 0.00 O ATOM 0 H GLY A 63 -8.621 0.808 0.997 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.816 0.854 -0.864 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.599 2.082 -0.577 1.00 0.00 H new ATOM 889 N LEU A 64 -7.922 -0.080 -1.991 1.00 0.00 N ATOM 890 CA LEU A 64 -7.097 -0.551 -3.114 1.00 0.00 C ATOM 891 C LEU A 64 -6.760 -2.043 -2.939 1.00 0.00 C ATOM 892 O LEU A 64 -6.439 -2.489 -1.835 1.00 0.00 O ATOM 893 CB LEU A 64 -5.869 0.378 -3.183 1.00 0.00 C ATOM 894 CG LEU A 64 -4.947 0.218 -4.403 1.00 0.00 C ATOM 895 CD1 LEU A 64 -4.338 1.569 -4.777 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.780 -0.715 -4.106 1.00 0.00 C ATOM 0 H LEU A 64 -7.538 -0.362 -1.089 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.619 -0.498 -4.069 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -6.221 1.409 -3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.273 0.221 -2.284 1.00 0.00 H new ATOM 0 HG LEU A 64 -5.559 -0.189 -5.208 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -3.686 1.447 -5.642 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.134 2.273 -5.019 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.758 1.952 -3.937 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -3.150 -0.803 -4.991 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.192 -0.311 -3.282 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -4.161 -1.699 -3.832 1.00 0.00 H new ATOM 908 N ASP A 65 -6.867 -2.830 -4.017 1.00 0.00 N ATOM 909 CA ASP A 65 -6.740 -4.299 -3.994 1.00 0.00 C ATOM 910 C ASP A 65 -5.286 -4.785 -4.142 1.00 0.00 C ATOM 911 O ASP A 65 -4.435 -4.085 -4.698 1.00 0.00 O ATOM 912 CB ASP A 65 -7.634 -4.938 -5.071 1.00 0.00 C ATOM 913 CG ASP A 65 -9.080 -4.416 -5.044 1.00 0.00 C ATOM 914 OD1 ASP A 65 -9.881 -4.895 -4.202 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.424 -3.529 -5.863 1.00 0.00 O ATOM 0 H ASP A 65 -7.048 -2.459 -4.950 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.076 -4.621 -3.008 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.203 -4.745 -6.053 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.642 -6.019 -4.933 1.00 0.00 H new ATOM 920 N ARG A 66 -4.989 -6.017 -3.707 1.00 0.00 N ATOM 921 CA ARG A 66 -3.638 -6.613 -3.781 1.00 0.00 C ATOM 922 C ARG A 66 -3.078 -6.649 -5.209 1.00 0.00 C ATOM 923 O ARG A 66 -1.904 -6.336 -5.409 1.00 0.00 O ATOM 924 CB ARG A 66 -3.667 -8.013 -3.152 1.00 0.00 C ATOM 925 CG ARG A 66 -2.261 -8.635 -3.041 1.00 0.00 C ATOM 926 CD ARG A 66 -2.275 -10.010 -2.370 1.00 0.00 C ATOM 927 NE ARG A 66 -2.584 -9.922 -0.927 1.00 0.00 N ATOM 928 CZ ARG A 66 -1.800 -10.267 0.083 1.00 0.00 C ATOM 929 NH1 ARG A 66 -0.623 -10.788 -0.068 1.00 0.00 N ATOM 930 NH2 ARG A 66 -2.193 -10.120 1.312 1.00 0.00 N ATOM 0 H ARG A 66 -5.682 -6.638 -3.289 1.00 0.00 H new ATOM 0 HA ARG A 66 -2.958 -5.975 -3.217 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.115 -7.954 -2.160 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -4.304 -8.664 -3.751 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.829 -8.726 -4.037 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.615 -7.965 -2.473 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -3.013 -10.645 -2.860 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -1.305 -10.488 -2.504 1.00 0.00 H new ATOM 0 HE ARG A 66 -3.503 -9.555 -0.682 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -0.255 -10.953 -1.005 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -0.065 -11.033 0.750 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -3.116 -9.734 1.509 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -1.578 -10.390 2.080 1.00 0.00 H new ATOM 944 N ALA A 67 -3.908 -6.961 -6.204 1.00 0.00 N ATOM 945 CA ALA A 67 -3.509 -6.971 -7.613 1.00 0.00 C ATOM 946 C ALA A 67 -3.122 -5.563 -8.119 1.00 0.00 C ATOM 947 O ALA A 67 -2.133 -5.409 -8.843 1.00 0.00 O ATOM 948 CB ALA A 67 -4.654 -7.565 -8.437 1.00 0.00 C ATOM 0 H ALA A 67 -4.884 -7.216 -6.055 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.616 -7.586 -7.725 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.374 -7.580 -9.490 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.855 -8.582 -8.100 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.549 -6.956 -8.308 1.00 0.00 H new ATOM 954 N ALA A 68 -3.847 -4.527 -7.686 1.00 0.00 N ATOM 955 CA ALA A 68 -3.530 -3.128 -7.980 1.00 0.00 C ATOM 956 C ALA A 68 -2.259 -2.669 -7.240 1.00 0.00 C ATOM 957 O ALA A 68 -1.401 -2.037 -7.850 1.00 0.00 O ATOM 958 CB ALA A 68 -4.741 -2.257 -7.641 1.00 0.00 C ATOM 0 H ALA A 68 -4.683 -4.640 -7.113 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.314 -3.024 -9.043 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.511 -1.214 -7.858 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.595 -2.572 -8.240 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.981 -2.363 -6.583 1.00 0.00 H new ATOM 964 N ALA A 69 -2.081 -3.038 -5.963 1.00 0.00 N ATOM 965 CA ALA A 69 -0.874 -2.720 -5.201 1.00 0.00 C ATOM 966 C ALA A 69 0.371 -3.342 -5.852 1.00 0.00 C ATOM 967 O ALA A 69 1.336 -2.634 -6.131 1.00 0.00 O ATOM 968 CB ALA A 69 -1.038 -3.181 -3.744 1.00 0.00 C ATOM 0 H ALA A 69 -2.774 -3.566 -5.433 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.731 -1.639 -5.205 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.135 -2.941 -3.183 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -1.891 -2.672 -3.295 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.205 -4.258 -3.720 1.00 0.00 H new ATOM 974 N GLN A 70 0.337 -4.636 -6.187 1.00 0.00 N ATOM 975 CA GLN A 70 1.455 -5.326 -6.845 1.00 0.00 C ATOM 976 C GLN A 70 1.793 -4.724 -8.220 1.00 0.00 C ATOM 977 O GLN A 70 2.974 -4.595 -8.541 1.00 0.00 O ATOM 978 CB GLN A 70 1.149 -6.825 -6.994 1.00 0.00 C ATOM 979 CG GLN A 70 1.167 -7.567 -5.650 1.00 0.00 C ATOM 980 CD GLN A 70 0.753 -9.034 -5.751 1.00 0.00 C ATOM 981 OE1 GLN A 70 0.177 -9.512 -6.719 1.00 0.00 O ATOM 982 NE2 GLN A 70 1.028 -9.817 -4.730 1.00 0.00 N ATOM 0 H GLN A 70 -0.468 -5.237 -6.010 1.00 0.00 H new ATOM 0 HA GLN A 70 2.327 -5.191 -6.205 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.171 -6.948 -7.460 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.880 -7.277 -7.664 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.170 -7.510 -5.228 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.499 -7.058 -4.955 1.00 0.00 H new ATOM 0 HE21 GLN A 70 1.508 -9.440 -3.913 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.762 -10.801 -4.756 1.00 0.00 H new ATOM 991 N ALA A 71 0.792 -4.313 -9.009 1.00 0.00 N ATOM 992 CA ALA A 71 1.002 -3.618 -10.282 1.00 0.00 C ATOM 993 C ALA A 71 1.704 -2.266 -10.071 1.00 0.00 C ATOM 994 O ALA A 71 2.805 -2.040 -10.581 1.00 0.00 O ATOM 995 CB ALA A 71 -0.350 -3.446 -10.993 1.00 0.00 C ATOM 0 H ALA A 71 -0.192 -4.455 -8.779 1.00 0.00 H new ATOM 0 HA ALA A 71 1.659 -4.217 -10.912 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.199 -2.929 -11.941 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.790 -4.426 -11.180 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.020 -2.861 -10.363 1.00 0.00 H new ATOM 1001 N LEU A 72 1.087 -1.383 -9.290 1.00 0.00 N ATOM 1002 CA LEU A 72 1.510 0.007 -9.116 1.00 0.00 C ATOM 1003 C LEU A 72 2.858 0.136 -8.382 1.00 0.00 C ATOM 1004 O LEU A 72 3.677 0.976 -8.761 1.00 0.00 O ATOM 1005 CB LEU A 72 0.380 0.746 -8.379 1.00 0.00 C ATOM 1006 CG LEU A 72 -0.805 1.250 -9.232 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.291 0.338 -10.365 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.016 1.499 -8.335 1.00 0.00 C ATOM 0 H LEU A 72 0.257 -1.619 -8.746 1.00 0.00 H new ATOM 0 HA LEU A 72 1.683 0.458 -10.093 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.015 0.081 -7.611 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.815 1.603 -7.865 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.401 2.145 -9.705 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.125 0.813 -10.882 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.477 0.168 -11.070 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.617 -0.616 -9.950 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -2.850 1.854 -8.940 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.298 0.571 -7.838 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -1.765 2.250 -7.586 1.00 0.00 H new ATOM 1020 N LEU A 73 3.131 -0.722 -7.395 1.00 0.00 N ATOM 1021 CA LEU A 73 4.420 -0.772 -6.689 1.00 0.00 C ATOM 1022 C LEU A 73 5.562 -1.290 -7.581 1.00 0.00 C ATOM 1023 O LEU A 73 6.699 -0.823 -7.467 1.00 0.00 O ATOM 1024 CB LEU A 73 4.276 -1.647 -5.432 1.00 0.00 C ATOM 1025 CG LEU A 73 3.349 -1.075 -4.332 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.115 -2.120 -3.243 1.00 0.00 C ATOM 1027 CD2 LEU A 73 3.896 0.181 -3.659 1.00 0.00 C ATOM 0 H LEU A 73 2.458 -1.410 -7.058 1.00 0.00 H new ATOM 0 HA LEU A 73 4.686 0.246 -6.406 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.898 -2.625 -5.731 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.266 -1.805 -5.004 1.00 0.00 H new ATOM 0 HG LEU A 73 2.423 -0.809 -4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.462 -1.705 -2.475 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.647 -3.002 -3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.069 -2.399 -2.795 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.192 0.523 -2.900 1.00 0.00 H new ATOM 0 HD22 LEU A 73 4.854 -0.045 -3.190 1.00 0.00 H new ATOM 0 HD23 LEU A 73 4.033 0.963 -4.405 1.00 0.00 H new ATOM 1039 N ALA A 74 5.256 -2.210 -8.504 1.00 0.00 N ATOM 1040 CA ALA A 74 6.188 -2.715 -9.519 1.00 0.00 C ATOM 1041 C ALA A 74 6.358 -1.787 -10.747 1.00 0.00 C ATOM 1042 O ALA A 74 7.154 -2.091 -11.642 1.00 0.00 O ATOM 1043 CB ALA A 74 5.756 -4.127 -9.943 1.00 0.00 C ATOM 0 H ALA A 74 4.331 -2.634 -8.567 1.00 0.00 H new ATOM 0 HA ALA A 74 7.175 -2.745 -9.057 1.00 0.00 H new ATOM 0 HB1 ALA A 74 6.445 -4.507 -10.697 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.767 -4.787 -9.075 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.749 -4.090 -10.358 1.00 0.00 H new ATOM 1049 N GLY A 75 5.633 -0.662 -10.810 1.00 0.00 N ATOM 1050 CA GLY A 75 5.681 0.294 -11.926 1.00 0.00 C ATOM 1051 C GLY A 75 4.899 -0.137 -13.180 1.00 0.00 C ATOM 1052 O GLY A 75 5.160 0.381 -14.271 1.00 0.00 O ATOM 0 H GLY A 75 4.984 -0.385 -10.073 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.290 1.252 -11.583 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.723 0.456 -12.203 1.00 0.00 H new