USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=6 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 Set 1.1: A 26 ASN : amide:sc= 0.918 K(o=2,f=-4!) USER MOD Set 1.2: A 60 LYS NZ :NH3+ -177:sc= 1.09 (180deg=0) USER MOD Set 2.1: A 53 LYS NZ :NH3+ 168:sc= 0.713 (180deg=0) USER MOD Set 2.2: A 57 THR OG1 : rot 72:sc= 1.46 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.866 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.187 K(o=0.19,f=-2.5!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.789 -9.926 -7.708 1.00 0.00 N ATOM 142 CA GLN A 13 5.481 -10.270 -7.127 1.00 0.00 C ATOM 143 C GLN A 13 5.613 -11.234 -5.927 1.00 0.00 C ATOM 144 O GLN A 13 4.795 -11.186 -5.011 1.00 0.00 O ATOM 145 CB GLN A 13 4.542 -10.828 -8.204 1.00 0.00 C ATOM 146 CG GLN A 13 5.021 -12.133 -8.858 1.00 0.00 C ATOM 147 CD GLN A 13 4.087 -12.587 -9.978 1.00 0.00 C ATOM 148 OE1 GLN A 13 4.347 -12.396 -11.158 1.00 0.00 O ATOM 149 NE2 GLN A 13 2.961 -13.196 -9.666 1.00 0.00 N ATOM 0 HA GLN A 13 5.041 -9.352 -6.737 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.562 -10.999 -7.759 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.413 -10.074 -8.981 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.025 -11.991 -9.258 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.087 -12.915 -8.101 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.726 -13.364 -8.688 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.324 -13.499 -10.403 1.00 0.00 H new ATOM 158 N ALA A 14 6.666 -12.062 -5.896 1.00 0.00 N ATOM 159 CA ALA A 14 6.960 -12.970 -4.788 1.00 0.00 C ATOM 160 C ALA A 14 7.497 -12.238 -3.535 1.00 0.00 C ATOM 161 O ALA A 14 7.291 -12.707 -2.412 1.00 0.00 O ATOM 162 CB ALA A 14 7.948 -14.028 -5.293 1.00 0.00 C ATOM 0 H ALA A 14 7.346 -12.118 -6.654 1.00 0.00 H new ATOM 0 HA ALA A 14 6.034 -13.443 -4.463 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.185 -14.720 -4.485 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.501 -14.577 -6.121 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.862 -13.540 -5.632 1.00 0.00 H new ATOM 168 N ASP A 15 8.133 -11.072 -3.704 1.00 0.00 N ATOM 169 CA ASP A 15 8.559 -10.186 -2.611 1.00 0.00 C ATOM 170 C ASP A 15 7.419 -9.287 -2.133 1.00 0.00 C ATOM 171 O ASP A 15 7.205 -9.117 -0.930 1.00 0.00 O ATOM 172 CB ASP A 15 9.779 -9.337 -3.022 1.00 0.00 C ATOM 173 CG ASP A 15 10.942 -10.133 -3.641 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.273 -11.238 -3.148 1.00 0.00 O ATOM 175 OD2 ASP A 15 11.558 -9.629 -4.611 1.00 0.00 O ATOM 0 H ASP A 15 8.372 -10.709 -4.627 1.00 0.00 H new ATOM 0 HA ASP A 15 8.851 -10.826 -1.778 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.454 -8.581 -3.737 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.147 -8.807 -2.144 1.00 0.00 H new ATOM 180 N LEU A 16 6.654 -8.762 -3.085 1.00 0.00 N ATOM 181 CA LEU A 16 5.510 -7.887 -2.839 1.00 0.00 C ATOM 182 C LEU A 16 4.423 -8.605 -2.036 1.00 0.00 C ATOM 183 O LEU A 16 3.987 -8.085 -1.020 1.00 0.00 O ATOM 184 CB LEU A 16 4.945 -7.361 -4.174 1.00 0.00 C ATOM 185 CG LEU A 16 5.848 -6.346 -4.896 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.417 -6.171 -6.354 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.792 -4.980 -4.228 1.00 0.00 C ATOM 0 H LEU A 16 6.816 -8.938 -4.077 1.00 0.00 H new ATOM 0 HA LEU A 16 5.852 -7.040 -2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.769 -8.208 -4.838 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.977 -6.897 -3.986 1.00 0.00 H new ATOM 0 HG LEU A 16 6.863 -6.741 -4.846 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.071 -5.449 -6.842 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.484 -7.128 -6.871 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.389 -5.811 -6.389 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.441 -4.287 -4.763 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.768 -4.607 -4.248 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.127 -5.066 -3.194 1.00 0.00 H new ATOM 199 N ASP A 17 4.012 -9.807 -2.444 1.00 0.00 N ATOM 200 CA ASP A 17 2.943 -10.563 -1.772 1.00 0.00 C ATOM 201 C ASP A 17 3.268 -10.876 -0.295 1.00 0.00 C ATOM 202 O ASP A 17 2.394 -10.792 0.571 1.00 0.00 O ATOM 203 CB ASP A 17 2.723 -11.853 -2.562 1.00 0.00 C ATOM 204 CG ASP A 17 1.531 -12.655 -2.042 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.380 -12.214 -2.259 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.737 -13.731 -1.428 1.00 0.00 O ATOM 0 H ASP A 17 4.409 -10.288 -3.251 1.00 0.00 H new ATOM 0 HA ASP A 17 2.038 -9.955 -1.753 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.564 -11.610 -3.613 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.622 -12.467 -2.509 1.00 0.00 H new ATOM 211 N ALA A 18 4.540 -11.153 0.001 1.00 0.00 N ATOM 212 CA ALA A 18 5.031 -11.381 1.361 1.00 0.00 C ATOM 213 C ALA A 18 5.048 -10.088 2.205 1.00 0.00 C ATOM 214 O ALA A 18 4.575 -10.076 3.344 1.00 0.00 O ATOM 215 CB ALA A 18 6.427 -12.009 1.257 1.00 0.00 C ATOM 0 H ALA A 18 5.269 -11.226 -0.709 1.00 0.00 H new ATOM 0 HA ALA A 18 4.353 -12.057 1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.820 -12.191 2.257 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.362 -12.953 0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.093 -11.330 0.724 1.00 0.00 H new ATOM 221 N LEU A 19 5.545 -8.991 1.627 1.00 0.00 N ATOM 222 CA LEU A 19 5.628 -7.667 2.251 1.00 0.00 C ATOM 223 C LEU A 19 4.237 -7.065 2.516 1.00 0.00 C ATOM 224 O LEU A 19 3.996 -6.511 3.590 1.00 0.00 O ATOM 225 CB LEU A 19 6.532 -6.807 1.340 1.00 0.00 C ATOM 226 CG LEU A 19 6.807 -5.369 1.814 1.00 0.00 C ATOM 227 CD1 LEU A 19 8.182 -4.903 1.331 1.00 0.00 C ATOM 228 CD2 LEU A 19 5.783 -4.390 1.248 1.00 0.00 C ATOM 0 H LEU A 19 5.914 -9.001 0.676 1.00 0.00 H new ATOM 0 HA LEU A 19 6.071 -7.720 3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.488 -7.318 1.226 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.076 -6.760 0.351 1.00 0.00 H new ATOM 0 HG LEU A 19 6.754 -5.382 2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.362 -3.884 1.674 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.951 -5.562 1.733 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.213 -4.930 0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.007 -3.384 1.603 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.825 -4.409 0.159 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.784 -4.677 1.577 1.00 0.00 H new ATOM 240 N LEU A 20 3.296 -7.236 1.582 1.00 0.00 N ATOM 241 CA LEU A 20 1.904 -6.783 1.670 1.00 0.00 C ATOM 242 C LEU A 20 1.107 -7.559 2.728 1.00 0.00 C ATOM 243 O LEU A 20 0.344 -6.950 3.474 1.00 0.00 O ATOM 244 CB LEU A 20 1.243 -6.936 0.292 1.00 0.00 C ATOM 245 CG LEU A 20 1.746 -5.940 -0.777 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.375 -6.393 -2.187 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.143 -4.555 -0.579 1.00 0.00 C ATOM 0 H LEU A 20 3.493 -7.716 0.704 1.00 0.00 H new ATOM 0 HA LEU A 20 1.904 -5.737 1.977 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.413 -7.951 -0.067 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.166 -6.814 0.405 1.00 0.00 H new ATOM 0 HG LEU A 20 2.829 -5.904 -0.663 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.745 -5.668 -2.911 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.823 -7.366 -2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.291 -6.469 -2.271 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.519 -3.881 -1.349 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.057 -4.617 -0.650 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.421 -4.174 0.404 1.00 0.00 H new ATOM 259 N SER A 21 1.302 -8.878 2.859 1.00 0.00 N ATOM 260 CA SER A 21 0.656 -9.656 3.929 1.00 0.00 C ATOM 261 C SER A 21 1.086 -9.211 5.330 1.00 0.00 C ATOM 262 O SER A 21 0.265 -9.205 6.242 1.00 0.00 O ATOM 263 CB SER A 21 0.909 -11.156 3.769 1.00 0.00 C ATOM 264 OG SER A 21 0.162 -11.632 2.663 1.00 0.00 O ATOM 0 H SER A 21 1.899 -9.428 2.241 1.00 0.00 H new ATOM 0 HA SER A 21 -0.412 -9.461 3.828 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.972 -11.345 3.616 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.619 -11.686 4.676 1.00 0.00 H new ATOM 0 HG SER A 21 0.319 -12.593 2.551 1.00 0.00 H new ATOM 270 N ALA A 22 2.336 -8.763 5.502 1.00 0.00 N ATOM 271 CA ALA A 22 2.834 -8.294 6.790 1.00 0.00 C ATOM 272 C ALA A 22 2.190 -6.958 7.206 1.00 0.00 C ATOM 273 O ALA A 22 1.920 -6.745 8.389 1.00 0.00 O ATOM 274 CB ALA A 22 4.362 -8.225 6.717 1.00 0.00 C ATOM 0 H ALA A 22 3.025 -8.718 4.751 1.00 0.00 H new ATOM 0 HA ALA A 22 2.551 -8.996 7.575 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.756 -7.876 7.671 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.761 -9.216 6.500 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.658 -7.534 5.928 1.00 0.00 H new ATOM 280 N VAL A 23 1.871 -6.072 6.251 1.00 0.00 N ATOM 281 CA VAL A 23 1.171 -4.799 6.540 1.00 0.00 C ATOM 282 C VAL A 23 -0.349 -4.975 6.620 1.00 0.00 C ATOM 283 O VAL A 23 -0.990 -4.348 7.468 1.00 0.00 O ATOM 284 CB VAL A 23 1.631 -3.681 5.587 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.463 -4.036 4.119 1.00 0.00 C ATOM 286 CG2 VAL A 23 0.932 -2.340 5.831 1.00 0.00 C ATOM 0 H VAL A 23 2.086 -6.210 5.263 1.00 0.00 H new ATOM 0 HA VAL A 23 1.460 -4.474 7.539 1.00 0.00 H new ATOM 0 HB VAL A 23 2.691 -3.578 5.817 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.806 -3.205 3.502 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.051 -4.925 3.890 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.411 -4.233 3.910 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.306 -1.600 5.123 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.143 -2.460 5.696 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.135 -2.004 6.848 1.00 0.00 H new ATOM 296 N ARG A 24 -0.924 -5.907 5.850 1.00 0.00 N ATOM 297 CA ARG A 24 -2.344 -6.295 5.945 1.00 0.00 C ATOM 298 C ARG A 24 -2.703 -6.900 7.312 1.00 0.00 C ATOM 299 O ARG A 24 -3.796 -6.652 7.819 1.00 0.00 O ATOM 300 CB ARG A 24 -2.668 -7.274 4.791 1.00 0.00 C ATOM 301 CG ARG A 24 -4.134 -7.744 4.674 1.00 0.00 C ATOM 302 CD ARG A 24 -5.142 -6.622 4.372 1.00 0.00 C ATOM 303 NE ARG A 24 -5.430 -5.784 5.548 1.00 0.00 N ATOM 304 CZ ARG A 24 -5.888 -4.549 5.549 1.00 0.00 C ATOM 305 NH1 ARG A 24 -6.263 -3.937 4.464 1.00 0.00 N ATOM 306 NH2 ARG A 24 -5.962 -3.872 6.657 1.00 0.00 N ATOM 0 H ARG A 24 -0.413 -6.422 5.133 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.955 -5.397 5.852 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.387 -6.798 3.852 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.036 -8.155 4.904 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.200 -8.495 3.887 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.421 -8.232 5.605 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.751 -5.994 3.571 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.071 -7.062 4.008 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.256 -6.205 6.460 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.209 -4.415 3.564 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.611 -2.980 4.513 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.664 -4.297 7.535 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.318 -2.916 6.648 1.00 0.00 H new ATOM 320 N ASP A 25 -1.758 -7.609 7.935 1.00 0.00 N ATOM 321 CA ASP A 25 -1.865 -8.178 9.284 1.00 0.00 C ATOM 322 C ASP A 25 -1.371 -7.234 10.404 1.00 0.00 C ATOM 323 O ASP A 25 -1.250 -7.653 11.559 1.00 0.00 O ATOM 324 CB ASP A 25 -1.189 -9.556 9.331 1.00 0.00 C ATOM 325 CG ASP A 25 -1.726 -10.611 8.337 1.00 0.00 C ATOM 326 OD1 ASP A 25 -2.827 -10.437 7.754 1.00 0.00 O ATOM 327 OD2 ASP A 25 -1.076 -11.678 8.193 1.00 0.00 O ATOM 0 H ASP A 25 -0.860 -7.811 7.496 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.927 -8.307 9.493 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.123 -9.422 9.146 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.290 -9.953 10.341 1.00 0.00 H new ATOM 332 N ASN A 26 -1.103 -5.957 10.090 1.00 0.00 N ATOM 333 CA ASN A 26 -0.680 -4.903 11.021 1.00 0.00 C ATOM 334 C ASN A 26 0.681 -5.165 11.723 1.00 0.00 C ATOM 335 O ASN A 26 0.946 -4.633 12.800 1.00 0.00 O ATOM 336 CB ASN A 26 -1.862 -4.567 11.964 1.00 0.00 C ATOM 337 CG ASN A 26 -1.743 -3.195 12.603 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.781 -2.172 11.928 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.619 -3.102 13.910 1.00 0.00 N ATOM 0 H ASN A 26 -1.180 -5.616 9.132 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.445 -4.005 10.449 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.794 -4.619 11.401 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.920 -5.322 12.748 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.556 -2.185 14.352 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.586 -3.947 14.481 1.00 0.00 H new ATOM 346 N ARG A 27 1.560 -5.976 11.112 1.00 0.00 N ATOM 347 CA ARG A 27 2.915 -6.300 11.614 1.00 0.00 C ATOM 348 C ARG A 27 4.008 -5.410 11.010 1.00 0.00 C ATOM 349 O ARG A 27 5.066 -5.240 11.621 1.00 0.00 O ATOM 350 CB ARG A 27 3.242 -7.787 11.367 1.00 0.00 C ATOM 351 CG ARG A 27 2.118 -8.780 11.705 1.00 0.00 C ATOM 352 CD ARG A 27 1.612 -8.665 13.150 1.00 0.00 C ATOM 353 NE ARG A 27 0.322 -9.364 13.298 1.00 0.00 N ATOM 354 CZ ARG A 27 0.081 -10.540 13.847 1.00 0.00 C ATOM 355 NH1 ARG A 27 1.023 -11.277 14.372 1.00 0.00 N ATOM 356 NH2 ARG A 27 -1.132 -11.009 13.881 1.00 0.00 N ATOM 0 H ARG A 27 1.346 -6.440 10.229 1.00 0.00 H new ATOM 0 HA ARG A 27 2.903 -6.102 12.686 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.509 -7.912 10.318 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.122 -8.049 11.954 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.284 -8.618 11.023 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.477 -9.795 11.534 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.345 -9.092 13.834 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.498 -7.615 13.420 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.492 -8.874 12.927 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.989 -10.949 14.368 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.793 -12.180 14.786 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.899 -10.468 13.483 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.316 -11.918 14.306 1.00 0.00 H new ATOM 370 N LEU A 28 3.758 -4.840 9.829 1.00 0.00 N ATOM 371 CA LEU A 28 4.663 -3.959 9.080 1.00 0.00 C ATOM 372 C LEU A 28 3.970 -2.594 8.881 1.00 0.00 C ATOM 373 O LEU A 28 2.773 -2.556 8.591 1.00 0.00 O ATOM 374 CB LEU A 28 5.025 -4.702 7.772 1.00 0.00 C ATOM 375 CG LEU A 28 6.345 -4.379 7.065 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.480 -2.919 6.715 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.570 -4.789 7.889 1.00 0.00 C ATOM 0 H LEU A 28 2.874 -4.987 9.342 1.00 0.00 H new ATOM 0 HA LEU A 28 5.595 -3.739 9.601 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.024 -5.770 7.991 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.220 -4.522 7.060 1.00 0.00 H new ATOM 0 HG LEU A 28 6.312 -4.966 6.147 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.435 -2.751 6.216 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.667 -2.628 6.050 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.436 -2.321 7.625 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.478 -4.537 7.341 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.562 -4.259 8.841 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.543 -5.863 8.072 1.00 0.00 H new ATOM 389 N SER A 29 4.685 -1.479 9.053 1.00 0.00 N ATOM 390 CA SER A 29 4.148 -0.110 8.884 1.00 0.00 C ATOM 391 C SER A 29 4.238 0.409 7.442 1.00 0.00 C ATOM 392 O SER A 29 5.071 -0.049 6.661 1.00 0.00 O ATOM 393 CB SER A 29 4.831 0.872 9.848 1.00 0.00 C ATOM 394 OG SER A 29 4.646 0.450 11.194 1.00 0.00 O ATOM 0 H SER A 29 5.670 -1.493 9.318 1.00 0.00 H new ATOM 0 HA SER A 29 3.087 -0.174 9.126 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.896 0.934 9.622 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.418 1.872 9.713 1.00 0.00 H new ATOM 0 HG SER A 29 5.087 1.083 11.799 1.00 0.00 H new ATOM 400 N ILE A 30 3.419 1.408 7.085 1.00 0.00 N ATOM 401 CA ILE A 30 3.418 2.056 5.755 1.00 0.00 C ATOM 402 C ILE A 30 4.833 2.544 5.393 1.00 0.00 C ATOM 403 O ILE A 30 5.373 2.170 4.356 1.00 0.00 O ATOM 404 CB ILE A 30 2.433 3.255 5.751 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.991 2.916 6.210 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.399 3.933 4.368 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.218 1.956 5.303 1.00 0.00 C ATOM 0 H ILE A 30 2.724 1.800 7.720 1.00 0.00 H new ATOM 0 HA ILE A 30 3.098 1.325 5.013 1.00 0.00 H new ATOM 0 HB ILE A 30 2.829 3.943 6.498 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.039 2.484 7.210 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.427 3.845 6.291 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.702 4.770 4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.395 4.297 4.117 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.076 3.212 3.617 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.777 1.787 5.716 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.129 2.389 4.307 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.751 1.007 5.240 1.00 0.00 H new ATOM 419 N GLU A 31 5.483 3.314 6.267 1.00 0.00 N ATOM 420 CA GLU A 31 6.807 3.901 5.994 1.00 0.00 C ATOM 421 C GLU A 31 7.926 2.837 5.978 1.00 0.00 C ATOM 422 O GLU A 31 8.855 2.916 5.168 1.00 0.00 O ATOM 423 CB GLU A 31 7.117 4.994 7.029 1.00 0.00 C ATOM 424 CG GLU A 31 6.163 6.194 6.919 1.00 0.00 C ATOM 425 CD GLU A 31 6.543 7.300 7.923 1.00 0.00 C ATOM 426 OE1 GLU A 31 6.043 7.271 9.078 1.00 0.00 O ATOM 427 OE2 GLU A 31 7.333 8.211 7.565 1.00 0.00 O ATOM 0 H GLU A 31 5.111 3.552 7.186 1.00 0.00 H new ATOM 0 HA GLU A 31 6.774 4.343 4.998 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.050 4.571 8.031 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.143 5.336 6.896 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.192 6.593 5.905 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.140 5.867 7.104 1.00 0.00 H new ATOM 434 N GLN A 32 7.797 1.807 6.818 1.00 0.00 N ATOM 435 CA GLN A 32 8.708 0.655 6.870 1.00 0.00 C ATOM 436 C GLN A 32 8.611 -0.221 5.609 1.00 0.00 C ATOM 437 O GLN A 32 9.596 -0.839 5.205 1.00 0.00 O ATOM 438 CB GLN A 32 8.354 -0.196 8.090 1.00 0.00 C ATOM 439 CG GLN A 32 8.664 0.427 9.457 1.00 0.00 C ATOM 440 CD GLN A 32 8.255 -0.504 10.608 1.00 0.00 C ATOM 441 OE1 GLN A 32 7.509 -1.466 10.455 1.00 0.00 O ATOM 442 NE2 GLN A 32 8.713 -0.247 11.815 1.00 0.00 N ATOM 0 H GLN A 32 7.039 1.747 7.498 1.00 0.00 H new ATOM 0 HA GLN A 32 9.727 1.036 6.934 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.289 -0.426 8.051 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.888 -1.143 8.015 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.730 0.644 9.525 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.138 1.377 9.552 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.335 0.547 11.966 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.446 -0.842 12.599 1.00 0.00 H new ATOM 451 N ALA A 33 7.449 -0.258 4.952 1.00 0.00 N ATOM 452 CA ALA A 33 7.286 -0.887 3.643 1.00 0.00 C ATOM 453 C ALA A 33 7.854 0.001 2.520 1.00 0.00 C ATOM 454 O ALA A 33 8.600 -0.484 1.669 1.00 0.00 O ATOM 455 CB ALA A 33 5.802 -1.229 3.439 1.00 0.00 C ATOM 0 H ALA A 33 6.589 0.151 5.318 1.00 0.00 H new ATOM 0 HA ALA A 33 7.859 -1.813 3.603 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.668 -1.699 2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.476 -1.915 4.221 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.208 -0.316 3.486 1.00 0.00 H new ATOM 461 N VAL A 34 7.582 1.311 2.534 1.00 0.00 N ATOM 462 CA VAL A 34 8.003 2.265 1.490 1.00 0.00 C ATOM 463 C VAL A 34 9.522 2.359 1.407 1.00 0.00 C ATOM 464 O VAL A 34 10.072 2.397 0.307 1.00 0.00 O ATOM 465 CB VAL A 34 7.370 3.644 1.748 1.00 0.00 C ATOM 466 CG1 VAL A 34 7.942 4.770 0.879 1.00 0.00 C ATOM 467 CG2 VAL A 34 5.870 3.576 1.472 1.00 0.00 C ATOM 0 H VAL A 34 7.052 1.751 3.286 1.00 0.00 H new ATOM 0 HA VAL A 34 7.650 1.899 0.526 1.00 0.00 H new ATOM 0 HB VAL A 34 7.595 3.878 2.788 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.442 5.708 1.123 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.011 4.868 1.068 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.780 4.536 -0.173 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.422 4.553 1.655 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.704 3.289 0.434 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.412 2.838 2.130 1.00 0.00 H new ATOM 477 N THR A 35 10.217 2.306 2.549 1.00 0.00 N ATOM 478 CA THR A 35 11.687 2.378 2.567 1.00 0.00 C ATOM 479 C THR A 35 12.368 1.162 1.910 1.00 0.00 C ATOM 480 O THR A 35 13.484 1.275 1.401 1.00 0.00 O ATOM 481 CB THR A 35 12.209 2.671 3.984 1.00 0.00 C ATOM 482 OG1 THR A 35 13.529 3.156 3.927 1.00 0.00 O ATOM 483 CG2 THR A 35 12.201 1.465 4.919 1.00 0.00 C ATOM 0 H THR A 35 9.790 2.214 3.471 1.00 0.00 H new ATOM 0 HA THR A 35 11.970 3.222 1.938 1.00 0.00 H new ATOM 0 HB THR A 35 11.519 3.411 4.390 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.849 3.340 4.835 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.584 1.760 5.896 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.182 1.094 5.026 1.00 0.00 H new ATOM 0 HG23 THR A 35 12.831 0.679 4.504 1.00 0.00 H new ATOM 491 N LEU A 36 11.669 0.014 1.842 1.00 0.00 N ATOM 492 CA LEU A 36 12.088 -1.192 1.116 1.00 0.00 C ATOM 493 C LEU A 36 11.611 -1.212 -0.351 1.00 0.00 C ATOM 494 O LEU A 36 12.336 -1.684 -1.235 1.00 0.00 O ATOM 495 CB LEU A 36 11.575 -2.437 1.869 1.00 0.00 C ATOM 496 CG LEU A 36 12.042 -2.567 3.327 1.00 0.00 C ATOM 497 CD1 LEU A 36 11.443 -3.830 3.944 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.568 -2.630 3.467 1.00 0.00 C ATOM 0 H LEU A 36 10.768 -0.100 2.307 1.00 0.00 H new ATOM 0 HA LEU A 36 13.177 -1.193 1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.485 -2.425 1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.892 -3.326 1.324 1.00 0.00 H new ATOM 0 HG LEU A 36 11.700 -1.672 3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.774 -3.922 4.978 1.00 0.00 H new ATOM 0 HD12 LEU A 36 10.355 -3.768 3.916 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.772 -4.702 3.379 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.833 -2.721 4.520 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.948 -3.493 2.921 1.00 0.00 H new ATOM 0 HD23 LEU A 36 14.009 -1.720 3.060 1.00 0.00 H new ATOM 686 N ASP A 51 2.156 7.148 -5.386 1.00 0.00 N ATOM 687 CA ASP A 51 3.429 6.929 -4.691 1.00 0.00 C ATOM 688 C ASP A 51 3.274 5.691 -3.792 1.00 0.00 C ATOM 689 O ASP A 51 2.151 5.386 -3.375 1.00 0.00 O ATOM 690 CB ASP A 51 3.786 8.161 -3.845 1.00 0.00 C ATOM 691 CG ASP A 51 5.134 8.012 -3.131 1.00 0.00 C ATOM 692 OD1 ASP A 51 5.151 7.496 -1.990 1.00 0.00 O ATOM 693 OD2 ASP A 51 6.182 8.372 -3.718 1.00 0.00 O ATOM 0 HA ASP A 51 4.231 6.770 -5.412 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.813 9.042 -4.486 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.003 8.329 -3.105 1.00 0.00 H new ATOM 698 N ALA A 52 4.364 4.985 -3.466 1.00 0.00 N ATOM 699 CA ALA A 52 4.311 3.780 -2.634 1.00 0.00 C ATOM 700 C ALA A 52 3.612 4.023 -1.279 1.00 0.00 C ATOM 701 O ALA A 52 2.863 3.160 -0.822 1.00 0.00 O ATOM 702 CB ALA A 52 5.722 3.214 -2.451 1.00 0.00 C ATOM 0 H ALA A 52 5.305 5.234 -3.772 1.00 0.00 H new ATOM 0 HA ALA A 52 3.700 3.042 -3.153 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.677 2.318 -1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.142 2.961 -3.425 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.353 3.959 -1.966 1.00 0.00 H new ATOM 708 N LYS A 53 3.791 5.205 -0.672 1.00 0.00 N ATOM 709 CA LYS A 53 3.120 5.596 0.582 1.00 0.00 C ATOM 710 C LYS A 53 1.605 5.609 0.407 1.00 0.00 C ATOM 711 O LYS A 53 0.892 4.922 1.136 1.00 0.00 O ATOM 712 CB LYS A 53 3.694 6.948 1.061 1.00 0.00 C ATOM 713 CG LYS A 53 3.486 7.255 2.553 1.00 0.00 C ATOM 714 CD LYS A 53 2.056 7.623 2.968 1.00 0.00 C ATOM 715 CE LYS A 53 1.906 7.651 4.493 1.00 0.00 C ATOM 716 NZ LYS A 53 0.472 7.703 4.880 1.00 0.00 N ATOM 0 H LYS A 53 4.412 5.926 -1.040 1.00 0.00 H new ATOM 0 HA LYS A 53 3.319 4.860 1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.763 6.967 0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.238 7.746 0.475 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.799 6.385 3.130 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.147 8.076 2.831 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.796 8.599 2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.356 6.902 2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.372 6.766 4.925 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.429 8.517 4.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.381 7.517 5.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.088 8.645 4.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.057 6.983 4.348 1.00 0.00 H new ATOM 730 N GLU A 54 1.115 6.346 -0.583 1.00 0.00 N ATOM 731 CA GLU A 54 -0.319 6.452 -0.893 1.00 0.00 C ATOM 732 C GLU A 54 -0.923 5.094 -1.310 1.00 0.00 C ATOM 733 O GLU A 54 -2.029 4.749 -0.887 1.00 0.00 O ATOM 734 CB GLU A 54 -0.503 7.521 -1.990 1.00 0.00 C ATOM 735 CG GLU A 54 -1.964 7.957 -2.171 1.00 0.00 C ATOM 736 CD GLU A 54 -2.473 8.781 -0.971 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.206 10.006 -0.910 1.00 0.00 O ATOM 738 OE2 GLU A 54 -3.158 8.214 -0.087 1.00 0.00 O ATOM 0 H GLU A 54 1.705 6.897 -1.206 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.860 6.753 0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.102 8.394 -1.743 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.127 7.130 -2.936 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.056 8.548 -3.082 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.592 7.076 -2.298 1.00 0.00 H new ATOM 745 N ILE A 55 -0.178 4.290 -2.075 1.00 0.00 N ATOM 746 CA ILE A 55 -0.572 2.937 -2.495 1.00 0.00 C ATOM 747 C ILE A 55 -0.748 2.015 -1.281 1.00 0.00 C ATOM 748 O ILE A 55 -1.787 1.360 -1.154 1.00 0.00 O ATOM 749 CB ILE A 55 0.428 2.384 -3.538 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.307 3.169 -4.869 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.201 0.881 -3.802 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.552 3.052 -5.757 1.00 0.00 C ATOM 0 H ILE A 55 0.738 4.566 -2.429 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.545 2.983 -2.985 1.00 0.00 H new ATOM 0 HB ILE A 55 1.430 2.511 -3.129 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.560 2.804 -5.420 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.125 4.221 -4.647 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.922 0.528 -4.540 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.330 0.325 -2.873 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.810 0.727 -4.180 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.401 3.624 -6.672 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.418 3.443 -5.223 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.723 2.005 -6.008 1.00 0.00 H new ATOM 764 N LEU A 56 0.208 2.012 -0.343 1.00 0.00 N ATOM 765 CA LEU A 56 0.090 1.258 0.911 1.00 0.00 C ATOM 766 C LEU A 56 -1.025 1.790 1.807 1.00 0.00 C ATOM 767 O LEU A 56 -1.730 0.994 2.430 1.00 0.00 O ATOM 768 CB LEU A 56 1.435 1.226 1.675 1.00 0.00 C ATOM 769 CG LEU A 56 2.356 0.024 1.415 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.649 -1.315 1.585 1.00 0.00 C ATOM 771 CD2 LEU A 56 2.991 0.067 0.038 1.00 0.00 C ATOM 0 H LEU A 56 1.082 2.530 -0.432 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.176 0.237 0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.986 2.134 1.430 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.219 1.263 2.743 1.00 0.00 H new ATOM 0 HG LEU A 56 3.135 0.106 2.173 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.351 -2.125 1.388 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.273 -1.401 2.604 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.816 -1.378 0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.632 -0.805 -0.094 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.211 0.063 -0.723 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.588 0.974 -0.059 1.00 0.00 H new ATOM 783 N THR A 57 -1.231 3.109 1.867 1.00 0.00 N ATOM 784 CA THR A 57 -2.285 3.721 2.694 1.00 0.00 C ATOM 785 C THR A 57 -3.680 3.317 2.203 1.00 0.00 C ATOM 786 O THR A 57 -4.508 2.892 3.010 1.00 0.00 O ATOM 787 CB THR A 57 -2.130 5.249 2.734 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.876 5.596 3.283 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.161 5.933 3.628 1.00 0.00 C ATOM 0 H THR A 57 -0.674 3.786 1.345 1.00 0.00 H new ATOM 0 HA THR A 57 -2.174 3.346 3.711 1.00 0.00 H new ATOM 0 HB THR A 57 -2.252 5.576 1.701 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.167 5.377 2.643 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.998 7.011 3.613 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.164 5.713 3.261 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.059 5.565 4.649 1.00 0.00 H new ATOM 797 N ARG A 58 -3.917 3.333 0.882 1.00 0.00 N ATOM 798 CA ARG A 58 -5.175 2.870 0.256 1.00 0.00 C ATOM 799 C ARG A 58 -5.366 1.354 0.397 1.00 0.00 C ATOM 800 O ARG A 58 -6.466 0.914 0.714 1.00 0.00 O ATOM 801 CB ARG A 58 -5.200 3.279 -1.225 1.00 0.00 C ATOM 802 CG ARG A 58 -5.333 4.791 -1.449 1.00 0.00 C ATOM 803 CD ARG A 58 -5.137 5.114 -2.936 1.00 0.00 C ATOM 804 NE ARG A 58 -5.364 6.543 -3.228 1.00 0.00 N ATOM 805 CZ ARG A 58 -4.776 7.269 -4.167 1.00 0.00 C ATOM 806 NH1 ARG A 58 -3.864 6.792 -4.962 1.00 0.00 N ATOM 807 NH2 ARG A 58 -5.091 8.513 -4.336 1.00 0.00 N ATOM 0 H ARG A 58 -3.233 3.672 0.205 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.003 3.347 0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.285 2.929 -1.704 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.031 2.774 -1.718 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.314 5.132 -1.119 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.593 5.323 -0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.126 4.839 -3.236 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.821 4.510 -3.531 1.00 0.00 H new ATOM 0 HE ARG A 58 -6.048 7.024 -2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -3.572 5.818 -4.877 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.440 7.392 -5.670 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.799 8.945 -3.743 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.631 9.061 -5.063 1.00 0.00 H new ATOM 821 N PHE A 59 -4.307 0.554 0.222 1.00 0.00 N ATOM 822 CA PHE A 59 -4.329 -0.901 0.416 1.00 0.00 C ATOM 823 C PHE A 59 -4.664 -1.276 1.865 1.00 0.00 C ATOM 824 O PHE A 59 -5.533 -2.122 2.094 1.00 0.00 O ATOM 825 CB PHE A 59 -2.980 -1.484 -0.024 1.00 0.00 C ATOM 826 CG PHE A 59 -2.824 -2.965 0.269 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.555 -3.908 -0.477 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.972 -3.400 1.304 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.439 -5.281 -0.190 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.854 -4.772 1.589 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.582 -5.714 0.840 1.00 0.00 C ATOM 0 H PHE A 59 -3.394 0.907 -0.064 1.00 0.00 H new ATOM 0 HA PHE A 59 -5.120 -1.330 -0.199 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.857 -1.321 -1.095 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.179 -0.939 0.476 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.207 -3.577 -1.272 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.409 -2.679 1.879 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.007 -6.002 -0.759 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.203 -5.103 2.385 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.484 -6.768 1.055 1.00 0.00 H new ATOM 841 N LYS A 60 -4.050 -0.604 2.850 1.00 0.00 N ATOM 842 CA LYS A 60 -4.265 -0.885 4.279 1.00 0.00 C ATOM 843 C LYS A 60 -5.661 -0.472 4.750 1.00 0.00 C ATOM 844 O LYS A 60 -6.287 -1.194 5.530 1.00 0.00 O ATOM 845 CB LYS A 60 -3.142 -0.259 5.119 1.00 0.00 C ATOM 846 CG LYS A 60 -3.084 -0.868 6.530 1.00 0.00 C ATOM 847 CD LYS A 60 -1.896 -0.302 7.324 1.00 0.00 C ATOM 848 CE LYS A 60 -1.653 -1.038 8.643 1.00 0.00 C ATOM 849 NZ LYS A 60 -2.717 -0.757 9.643 1.00 0.00 N ATOM 0 H LYS A 60 -3.388 0.153 2.678 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.221 -1.965 4.423 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.186 -0.408 4.618 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.299 0.817 5.193 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.013 -0.658 7.059 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.996 -1.952 6.459 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -0.996 -0.359 6.711 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.074 0.753 7.531 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -1.606 -2.111 8.456 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -0.686 -0.742 9.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -2.487 -1.234 10.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -2.780 0.269 9.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -3.629 -1.108 9.288 1.00 0.00 H new ATOM 863 N ASP A 61 -6.194 0.621 4.206 1.00 0.00 N ATOM 864 CA ASP A 61 -7.580 1.070 4.402 1.00 0.00 C ATOM 865 C ASP A 61 -8.623 0.183 3.685 1.00 0.00 C ATOM 866 O ASP A 61 -9.813 0.254 3.993 1.00 0.00 O ATOM 867 CB ASP A 61 -7.682 2.533 3.933 1.00 0.00 C ATOM 868 CG ASP A 61 -9.053 3.165 4.232 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.398 3.324 5.430 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.775 3.533 3.272 1.00 0.00 O ATOM 0 H ASP A 61 -5.660 1.241 3.597 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.817 0.987 5.463 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.903 3.120 4.420 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.493 2.579 2.861 1.00 0.00 H new ATOM 875 N GLY A 62 -8.200 -0.674 2.744 1.00 0.00 N ATOM 876 CA GLY A 62 -9.080 -1.541 1.948 1.00 0.00 C ATOM 877 C GLY A 62 -9.700 -0.863 0.719 1.00 0.00 C ATOM 878 O GLY A 62 -10.562 -1.443 0.060 1.00 0.00 O ATOM 0 H GLY A 62 -7.213 -0.786 2.510 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.511 -2.411 1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.882 -1.908 2.588 1.00 0.00 H new ATOM 882 N GLY A 63 -9.272 0.365 0.396 1.00 0.00 N ATOM 883 CA GLY A 63 -9.669 1.111 -0.800 1.00 0.00 C ATOM 884 C GLY A 63 -8.938 0.694 -2.090 1.00 0.00 C ATOM 885 O GLY A 63 -9.299 1.157 -3.174 1.00 0.00 O ATOM 0 H GLY A 63 -8.617 0.882 0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.741 0.987 -0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.492 2.172 -0.625 1.00 0.00 H new ATOM 889 N LEU A 64 -7.927 -0.178 -1.984 1.00 0.00 N ATOM 890 CA LEU A 64 -7.145 -0.741 -3.093 1.00 0.00 C ATOM 891 C LEU A 64 -7.017 -2.265 -2.944 1.00 0.00 C ATOM 892 O LEU A 64 -6.795 -2.770 -1.842 1.00 0.00 O ATOM 893 CB LEU A 64 -5.771 -0.047 -3.106 1.00 0.00 C ATOM 894 CG LEU A 64 -4.929 -0.272 -4.365 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.516 0.481 -5.560 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.520 0.274 -4.141 1.00 0.00 C ATOM 0 H LEU A 64 -7.617 -0.528 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.646 -0.563 -4.045 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.924 1.025 -2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.201 -0.392 -2.243 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.917 -1.343 -4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.899 0.304 -6.441 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.530 0.128 -5.750 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.539 1.549 -5.342 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.921 0.114 -5.037 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.573 1.341 -3.926 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.059 -0.243 -3.299 1.00 0.00 H new ATOM 908 N ASP A 65 -7.128 -3.005 -4.048 1.00 0.00 N ATOM 909 CA ASP A 65 -6.925 -4.463 -4.074 1.00 0.00 C ATOM 910 C ASP A 65 -5.433 -4.837 -4.089 1.00 0.00 C ATOM 911 O ASP A 65 -4.585 -4.041 -4.503 1.00 0.00 O ATOM 912 CB ASP A 65 -7.653 -5.063 -5.295 1.00 0.00 C ATOM 913 CG ASP A 65 -7.878 -6.586 -5.235 1.00 0.00 C ATOM 914 OD1 ASP A 65 -7.638 -7.209 -4.173 1.00 0.00 O ATOM 915 OD2 ASP A 65 -8.288 -7.171 -6.268 1.00 0.00 O ATOM 0 H ASP A 65 -7.363 -2.611 -4.959 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.346 -4.881 -3.159 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -8.620 -4.572 -5.400 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.079 -4.831 -6.192 1.00 0.00 H new ATOM 920 N ARG A 66 -5.109 -6.075 -3.705 1.00 0.00 N ATOM 921 CA ARG A 66 -3.739 -6.616 -3.716 1.00 0.00 C ATOM 922 C ARG A 66 -3.152 -6.643 -5.127 1.00 0.00 C ATOM 923 O ARG A 66 -1.990 -6.284 -5.308 1.00 0.00 O ATOM 924 CB ARG A 66 -3.753 -8.009 -3.066 1.00 0.00 C ATOM 925 CG ARG A 66 -2.337 -8.603 -2.949 1.00 0.00 C ATOM 926 CD ARG A 66 -2.326 -9.950 -2.216 1.00 0.00 C ATOM 927 NE ARG A 66 -2.493 -9.790 -0.753 1.00 0.00 N ATOM 928 CZ ARG A 66 -1.657 -10.183 0.187 1.00 0.00 C ATOM 929 NH1 ARG A 66 -0.556 -10.824 -0.062 1.00 0.00 N ATOM 930 NH2 ARG A 66 -1.910 -9.966 1.442 1.00 0.00 N ATOM 0 H ARG A 66 -5.802 -6.745 -3.371 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.087 -5.962 -3.137 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.202 -7.943 -2.075 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -4.380 -8.678 -3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.917 -8.732 -3.946 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.694 -7.900 -2.420 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -3.126 -10.580 -2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -1.387 -10.465 -2.419 1.00 0.00 H new ATOM 0 HE ARG A 66 -3.346 -9.326 -0.440 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -0.302 -11.047 -1.024 1.00 0.00 H new ATOM 0 HH12 ARG A 66 0.055 -11.105 0.705 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -2.767 -9.484 1.714 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -1.252 -10.277 2.156 1.00 0.00 H new ATOM 944 N ALA A 67 -3.951 -6.993 -6.137 1.00 0.00 N ATOM 945 CA ALA A 67 -3.509 -7.018 -7.537 1.00 0.00 C ATOM 946 C ALA A 67 -3.133 -5.612 -8.053 1.00 0.00 C ATOM 947 O ALA A 67 -2.102 -5.440 -8.707 1.00 0.00 O ATOM 948 CB ALA A 67 -4.623 -7.648 -8.386 1.00 0.00 C ATOM 0 H ALA A 67 -4.925 -7.268 -6.009 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.602 -7.617 -7.614 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.313 -7.675 -9.431 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.816 -8.663 -8.038 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.532 -7.054 -8.293 1.00 0.00 H new ATOM 954 N ALA A 68 -3.935 -4.593 -7.706 1.00 0.00 N ATOM 955 CA ALA A 68 -3.658 -3.200 -8.055 1.00 0.00 C ATOM 956 C ALA A 68 -2.447 -2.646 -7.285 1.00 0.00 C ATOM 957 O ALA A 68 -1.609 -1.973 -7.887 1.00 0.00 O ATOM 958 CB ALA A 68 -4.930 -2.370 -7.811 1.00 0.00 C ATOM 0 H ALA A 68 -4.796 -4.718 -7.173 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.389 -3.138 -9.109 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.739 -1.328 -8.067 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.740 -2.754 -8.432 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.214 -2.440 -6.761 1.00 0.00 H new ATOM 964 N ALA A 69 -2.296 -2.979 -5.996 1.00 0.00 N ATOM 965 CA ALA A 69 -1.134 -2.589 -5.198 1.00 0.00 C ATOM 966 C ALA A 69 0.167 -3.166 -5.781 1.00 0.00 C ATOM 967 O ALA A 69 1.118 -2.421 -6.020 1.00 0.00 O ATOM 968 CB ALA A 69 -1.361 -3.034 -3.745 1.00 0.00 C ATOM 0 H ALA A 69 -2.982 -3.529 -5.479 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.022 -1.505 -5.222 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.501 -2.749 -3.139 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.257 -2.553 -3.353 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.486 -4.116 -3.711 1.00 0.00 H new ATOM 974 N GLN A 70 0.198 -4.464 -6.102 1.00 0.00 N ATOM 975 CA GLN A 70 1.363 -5.126 -6.709 1.00 0.00 C ATOM 976 C GLN A 70 1.742 -4.526 -8.070 1.00 0.00 C ATOM 977 O GLN A 70 2.920 -4.273 -8.320 1.00 0.00 O ATOM 978 CB GLN A 70 1.088 -6.629 -6.870 1.00 0.00 C ATOM 979 CG GLN A 70 1.100 -7.376 -5.529 1.00 0.00 C ATOM 980 CD GLN A 70 0.735 -8.857 -5.647 1.00 0.00 C ATOM 981 OE1 GLN A 70 0.363 -9.381 -6.689 1.00 0.00 O ATOM 982 NE2 GLN A 70 0.817 -9.594 -4.561 1.00 0.00 N ATOM 0 H GLN A 70 -0.591 -5.092 -5.947 1.00 0.00 H new ATOM 0 HA GLN A 70 2.205 -4.966 -6.036 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.120 -6.768 -7.351 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.838 -7.064 -7.531 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.091 -7.290 -5.084 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.401 -6.892 -4.847 1.00 0.00 H new ATOM 0 HE21 GLN A 70 1.125 -9.176 -3.683 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.573 -10.584 -4.597 1.00 0.00 H new ATOM 991 N ALA A 71 0.753 -4.256 -8.931 1.00 0.00 N ATOM 992 CA ALA A 71 0.953 -3.647 -10.247 1.00 0.00 C ATOM 993 C ALA A 71 1.622 -2.264 -10.140 1.00 0.00 C ATOM 994 O ALA A 71 2.690 -2.020 -10.711 1.00 0.00 O ATOM 995 CB ALA A 71 -0.423 -3.574 -10.933 1.00 0.00 C ATOM 0 H ALA A 71 -0.225 -4.459 -8.727 1.00 0.00 H new ATOM 0 HA ALA A 71 1.635 -4.252 -10.845 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.314 -3.124 -11.920 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.832 -4.579 -11.036 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.098 -2.967 -10.330 1.00 0.00 H new ATOM 1001 N LEU A 72 1.031 -1.371 -9.343 1.00 0.00 N ATOM 1002 CA LEU A 72 1.463 0.019 -9.186 1.00 0.00 C ATOM 1003 C LEU A 72 2.803 0.137 -8.436 1.00 0.00 C ATOM 1004 O LEU A 72 3.613 1.003 -8.774 1.00 0.00 O ATOM 1005 CB LEU A 72 0.320 0.784 -8.498 1.00 0.00 C ATOM 1006 CG LEU A 72 -0.832 1.253 -9.416 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.270 0.309 -10.539 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.064 1.529 -8.554 1.00 0.00 C ATOM 0 H LEU A 72 0.217 -1.601 -8.774 1.00 0.00 H new ATOM 0 HA LEU A 72 1.662 0.462 -10.162 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.099 0.147 -7.719 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.742 1.658 -8.002 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.421 2.129 -9.918 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.084 0.766 -11.101 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.428 0.122 -11.206 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.610 -0.634 -10.110 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -2.885 1.861 -9.189 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.355 0.617 -8.032 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -1.832 2.306 -7.825 1.00 0.00 H new ATOM 1020 N LEU A 73 3.097 -0.760 -7.484 1.00 0.00 N ATOM 1021 CA LEU A 73 4.410 -0.847 -6.824 1.00 0.00 C ATOM 1022 C LEU A 73 5.509 -1.402 -7.755 1.00 0.00 C ATOM 1023 O LEU A 73 6.650 -0.940 -7.702 1.00 0.00 O ATOM 1024 CB LEU A 73 4.300 -1.712 -5.557 1.00 0.00 C ATOM 1025 CG LEU A 73 3.511 -1.062 -4.404 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.323 -2.052 -3.256 1.00 0.00 C ATOM 1027 CD2 LEU A 73 4.179 0.202 -3.864 1.00 0.00 C ATOM 0 H LEU A 73 2.426 -1.451 -7.147 1.00 0.00 H new ATOM 0 HA LEU A 73 4.706 0.167 -6.556 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.824 -2.657 -5.818 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.304 -1.948 -5.205 1.00 0.00 H new ATOM 0 HG LEU A 73 2.545 -0.778 -4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.764 -1.574 -2.452 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.773 -2.923 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.298 -2.366 -2.883 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.577 0.614 -3.054 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.173 -0.043 -3.489 1.00 0.00 H new ATOM 0 HD23 LEU A 73 4.265 0.938 -4.663 1.00 0.00 H new ATOM 1039 N ALA A 74 5.168 -2.328 -8.655 1.00 0.00 N ATOM 1040 CA ALA A 74 6.052 -2.810 -9.723 1.00 0.00 C ATOM 1041 C ALA A 74 6.210 -1.820 -10.906 1.00 0.00 C ATOM 1042 O ALA A 74 6.997 -2.072 -11.823 1.00 0.00 O ATOM 1043 CB ALA A 74 5.563 -4.184 -10.187 1.00 0.00 C ATOM 0 H ALA A 74 4.251 -2.774 -8.663 1.00 0.00 H new ATOM 0 HA ALA A 74 7.056 -2.895 -9.308 1.00 0.00 H new ATOM 0 HB1 ALA A 74 6.213 -4.552 -10.981 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.584 -4.880 -9.348 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.543 -4.100 -10.563 1.00 0.00 H new ATOM 1049 N GLY A 75 5.482 -0.695 -10.890 1.00 0.00 N ATOM 1050 CA GLY A 75 5.598 0.395 -11.872 1.00 0.00 C ATOM 1051 C GLY A 75 4.938 0.146 -13.239 1.00 0.00 C ATOM 1052 O GLY A 75 5.274 0.836 -14.203 1.00 0.00 O ATOM 0 H GLY A 75 4.777 -0.512 -10.176 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.162 1.295 -11.439 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.656 0.600 -12.034 1.00 0.00 H new