USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 403 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 18 GLN : amide:sc= -0.429 K(o=-0.015,f=-8.3!) USER MOD Set 1.2: A 45 LYS NZ :NH3+ -160:sc= 0.415 (180deg=0) USER MOD Set 2.1: A 12 THR OG1 : rot -87:sc= 0.601 USER MOD Set 2.2: A 57 ASN : amide:sc= 0.0821 X(o=0.68,f=0.53) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.493 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -108:sc= 1.19 (180deg=-0.716) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0393) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.00592 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 26:sc= 1.25 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= -0.0382 USER MOD Single : A 50 GLN : amide:sc= 0.977 K(o=0.98,f=-0.089) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0.444 K(o=0.44,f=-0.093) USER MOD ----------------------------------------------------------------- ATOM 179 N THR A 12 -7.082 7.388 -5.275 1.00 0.00 N ATOM 180 CA THR A 12 -7.664 6.340 -4.433 1.00 0.00 C ATOM 181 C THR A 12 -9.092 6.729 -3.995 1.00 0.00 C ATOM 182 O THR A 12 -9.565 7.824 -4.320 1.00 0.00 O ATOM 183 CB THR A 12 -6.748 6.042 -3.234 1.00 0.00 C ATOM 184 OG1 THR A 12 -5.405 6.470 -3.462 1.00 0.00 O ATOM 185 CG2 THR A 12 -6.753 4.544 -2.928 1.00 0.00 C ATOM 0 HA THR A 12 -7.744 5.421 -5.013 1.00 0.00 H new ATOM 0 HB THR A 12 -7.141 6.601 -2.385 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.907 5.758 -3.916 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.101 4.344 -2.077 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.768 4.225 -2.691 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.394 3.994 -3.798 1.00 0.00 H new ATOM 193 N ALA A 13 -9.799 5.831 -3.299 1.00 0.00 N ATOM 194 CA ALA A 13 -11.190 5.988 -2.882 1.00 0.00 C ATOM 195 C ALA A 13 -11.438 5.309 -1.524 1.00 0.00 C ATOM 196 O ALA A 13 -12.453 4.631 -1.362 1.00 0.00 O ATOM 197 CB ALA A 13 -12.095 5.402 -3.977 1.00 0.00 C ATOM 0 H ALA A 13 -9.399 4.941 -3.001 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.420 7.045 -2.751 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -13.139 5.510 -3.683 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -11.925 5.934 -4.913 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -11.864 4.345 -4.113 1.00 0.00 H new ATOM 203 N PHE A 14 -10.494 5.416 -0.583 1.00 0.00 N ATOM 204 CA PHE A 14 -10.563 4.830 0.759 1.00 0.00 C ATOM 205 C PHE A 14 -10.331 5.933 1.794 1.00 0.00 C ATOM 206 O PHE A 14 -10.435 7.125 1.490 1.00 0.00 O ATOM 207 CB PHE A 14 -9.560 3.660 0.922 1.00 0.00 C ATOM 208 CG PHE A 14 -9.426 2.738 -0.265 1.00 0.00 C ATOM 209 CD1 PHE A 14 -10.574 2.223 -0.882 1.00 0.00 C ATOM 210 CD2 PHE A 14 -8.154 2.381 -0.743 1.00 0.00 C ATOM 211 CE1 PHE A 14 -10.445 1.420 -2.022 1.00 0.00 C ATOM 212 CE2 PHE A 14 -8.020 1.516 -1.835 1.00 0.00 C ATOM 213 CZ PHE A 14 -9.167 1.038 -2.481 1.00 0.00 C ATOM 0 H PHE A 14 -9.629 5.932 -0.741 1.00 0.00 H new ATOM 0 HA PHE A 14 -11.553 4.402 0.916 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.578 4.077 1.147 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.860 3.067 1.786 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.552 2.444 -0.481 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.271 2.778 -0.263 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.327 1.092 -2.552 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.039 1.219 -2.177 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.073 0.377 -3.330 1.00 0.00 H new ATOM 223 N THR A 15 -10.062 5.534 3.029 1.00 0.00 N ATOM 224 CA THR A 15 -9.860 6.370 4.201 1.00 0.00 C ATOM 225 C THR A 15 -8.816 5.662 5.056 1.00 0.00 C ATOM 226 O THR A 15 -8.645 4.448 4.914 1.00 0.00 O ATOM 227 CB THR A 15 -11.191 6.595 4.937 1.00 0.00 C ATOM 228 OG1 THR A 15 -11.022 7.085 6.241 1.00 0.00 O ATOM 229 CG2 THR A 15 -12.025 5.325 4.968 1.00 0.00 C ATOM 0 H THR A 15 -9.973 4.543 3.253 1.00 0.00 H new ATOM 0 HA THR A 15 -9.504 7.367 3.940 1.00 0.00 H new ATOM 0 HB THR A 15 -11.719 7.360 4.368 1.00 0.00 H new ATOM 0 HG1 THR A 15 -11.899 7.210 6.660 1.00 0.00 H new ATOM 0 HG21 THR A 15 -12.960 5.516 5.495 1.00 0.00 H new ATOM 0 HG22 THR A 15 -12.242 5.007 3.948 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.472 4.539 5.483 1.00 0.00 H new ATOM 237 N SER A 16 -8.204 6.382 5.994 1.00 0.00 N ATOM 238 CA SER A 16 -7.452 5.797 7.094 1.00 0.00 C ATOM 239 C SER A 16 -8.330 4.749 7.797 1.00 0.00 C ATOM 240 O SER A 16 -7.840 3.679 8.162 1.00 0.00 O ATOM 241 CB SER A 16 -6.965 6.950 7.988 1.00 0.00 C ATOM 242 OG SER A 16 -6.578 6.550 9.283 1.00 0.00 O ATOM 0 H SER A 16 -8.219 7.402 6.008 1.00 0.00 H new ATOM 0 HA SER A 16 -6.564 5.256 6.768 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.121 7.440 7.503 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.759 7.692 8.071 1.00 0.00 H new ATOM 0 HG SER A 16 -6.280 7.333 9.792 1.00 0.00 H new ATOM 248 N GLU A 17 -9.654 4.969 7.859 1.00 0.00 N ATOM 249 CA GLU A 17 -10.556 4.049 8.544 1.00 0.00 C ATOM 250 C GLU A 17 -10.692 2.697 7.832 1.00 0.00 C ATOM 251 O GLU A 17 -11.289 1.770 8.381 1.00 0.00 O ATOM 252 CB GLU A 17 -11.942 4.694 8.724 1.00 0.00 C ATOM 253 CG GLU A 17 -12.326 4.646 10.203 1.00 0.00 C ATOM 254 CD GLU A 17 -13.768 5.067 10.499 1.00 0.00 C ATOM 255 OE1 GLU A 17 -14.534 5.397 9.559 1.00 0.00 O ATOM 256 OE2 GLU A 17 -14.132 5.054 11.691 1.00 0.00 O ATOM 0 H GLU A 17 -10.116 5.777 7.441 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.113 3.848 9.519 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.925 5.726 8.373 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.684 4.165 8.125 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.174 3.632 10.572 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.650 5.293 10.762 1.00 0.00 H new ATOM 263 N GLN A 18 -10.171 2.571 6.611 1.00 0.00 N ATOM 264 CA GLN A 18 -10.221 1.365 5.788 1.00 0.00 C ATOM 265 C GLN A 18 -8.834 0.977 5.249 1.00 0.00 C ATOM 266 O GLN A 18 -8.707 0.012 4.497 1.00 0.00 O ATOM 267 CB GLN A 18 -11.270 1.560 4.697 1.00 0.00 C ATOM 268 CG GLN A 18 -12.659 1.696 5.350 1.00 0.00 C ATOM 269 CD GLN A 18 -13.818 1.456 4.404 1.00 0.00 C ATOM 270 OE1 GLN A 18 -14.932 1.245 4.861 1.00 0.00 O ATOM 271 NE2 GLN A 18 -13.605 1.466 3.098 1.00 0.00 N ATOM 0 H GLN A 18 -9.683 3.339 6.151 1.00 0.00 H new ATOM 0 HA GLN A 18 -10.523 0.514 6.398 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -11.042 2.450 4.111 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.259 0.714 4.010 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -12.729 0.991 6.178 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -12.752 2.696 5.774 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.668 1.644 2.735 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -14.377 1.296 2.454 1.00 0.00 H new ATOM 280 N LEU A 19 -7.801 1.732 5.627 1.00 0.00 N ATOM 281 CA LEU A 19 -6.388 1.442 5.408 1.00 0.00 C ATOM 282 C LEU A 19 -5.754 0.764 6.624 1.00 0.00 C ATOM 283 O LEU A 19 -4.581 0.401 6.556 1.00 0.00 O ATOM 284 CB LEU A 19 -5.647 2.748 5.063 1.00 0.00 C ATOM 285 CG LEU A 19 -5.482 3.021 3.559 1.00 0.00 C ATOM 286 CD1 LEU A 19 -6.715 2.730 2.702 1.00 0.00 C ATOM 287 CD2 LEU A 19 -5.157 4.501 3.340 1.00 0.00 C ATOM 0 H LEU A 19 -7.939 2.613 6.123 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.304 0.745 4.575 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.185 3.583 5.512 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.659 2.720 5.523 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.688 2.343 3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.494 2.955 1.659 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.984 1.678 2.797 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.546 3.349 3.039 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.040 4.694 2.274 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.968 5.114 3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.231 4.751 3.857 1.00 0.00 H new ATOM 299 N LEU A 20 -6.486 0.581 7.725 1.00 0.00 N ATOM 300 CA LEU A 20 -5.979 -0.089 8.919 1.00 0.00 C ATOM 301 C LEU A 20 -5.574 -1.518 8.562 1.00 0.00 C ATOM 302 O LEU A 20 -4.444 -1.923 8.809 1.00 0.00 O ATOM 303 CB LEU A 20 -7.035 -0.064 10.049 1.00 0.00 C ATOM 304 CG LEU A 20 -6.465 0.519 11.357 1.00 0.00 C ATOM 305 CD1 LEU A 20 -7.600 0.799 12.349 1.00 0.00 C ATOM 306 CD2 LEU A 20 -5.462 -0.441 12.007 1.00 0.00 C ATOM 0 H LEU A 20 -7.452 0.896 7.811 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.100 0.440 9.288 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.893 0.529 9.731 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.397 -1.076 10.230 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.951 1.447 11.106 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.186 1.211 13.269 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.296 1.515 11.913 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.126 -0.129 12.571 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.079 0.001 12.927 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.957 -1.384 12.236 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.635 -0.623 11.321 1.00 0.00 H new ATOM 318 N GLU A 21 -6.484 -2.274 7.943 1.00 0.00 N ATOM 319 CA GLU A 21 -6.266 -3.671 7.561 1.00 0.00 C ATOM 320 C GLU A 21 -5.315 -3.730 6.360 1.00 0.00 C ATOM 321 O GLU A 21 -4.494 -4.635 6.227 1.00 0.00 O ATOM 322 CB GLU A 21 -7.607 -4.316 7.171 1.00 0.00 C ATOM 323 CG GLU A 21 -8.676 -4.365 8.290 1.00 0.00 C ATOM 324 CD GLU A 21 -8.936 -5.735 8.938 1.00 0.00 C ATOM 325 OE1 GLU A 21 -8.462 -6.787 8.430 1.00 0.00 O ATOM 326 OE2 GLU A 21 -9.687 -5.789 9.941 1.00 0.00 O ATOM 0 H GLU A 21 -7.409 -1.926 7.689 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.832 -4.209 8.403 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.019 -3.770 6.323 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.415 -5.334 6.832 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.380 -3.669 9.074 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.617 -4.000 7.878 1.00 0.00 H new ATOM 333 N LEU A 22 -5.468 -2.755 5.463 1.00 0.00 N ATOM 334 CA LEU A 22 -4.856 -2.734 4.146 1.00 0.00 C ATOM 335 C LEU A 22 -3.354 -2.482 4.247 1.00 0.00 C ATOM 336 O LEU A 22 -2.584 -3.063 3.483 1.00 0.00 O ATOM 337 CB LEU A 22 -5.549 -1.626 3.344 1.00 0.00 C ATOM 338 CG LEU A 22 -5.512 -1.775 1.817 1.00 0.00 C ATOM 339 CD1 LEU A 22 -6.360 -2.947 1.309 1.00 0.00 C ATOM 340 CD2 LEU A 22 -6.115 -0.492 1.242 1.00 0.00 C ATOM 0 H LEU A 22 -6.043 -1.932 5.646 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.978 -3.697 3.650 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.591 -1.575 3.659 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.090 -0.673 3.607 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.482 -1.957 1.512 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.293 -3.000 0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.991 -3.877 1.741 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.399 -2.798 1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.113 -0.545 0.153 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.139 -0.380 1.598 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.523 0.365 1.564 1.00 0.00 H new ATOM 352 N GLU A 23 -2.938 -1.607 5.171 1.00 0.00 N ATOM 353 CA GLU A 23 -1.530 -1.403 5.474 1.00 0.00 C ATOM 354 C GLU A 23 -0.996 -2.480 6.414 1.00 0.00 C ATOM 355 O GLU A 23 0.206 -2.760 6.353 1.00 0.00 O ATOM 356 CB GLU A 23 -1.300 -0.036 6.129 1.00 0.00 C ATOM 357 CG GLU A 23 -1.490 1.128 5.147 1.00 0.00 C ATOM 358 CD GLU A 23 -0.941 2.438 5.716 1.00 0.00 C ATOM 359 OE1 GLU A 23 -1.663 3.147 6.448 1.00 0.00 O ATOM 360 OE2 GLU A 23 0.244 2.758 5.423 1.00 0.00 O ATOM 0 H GLU A 23 -3.570 -1.027 5.723 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.998 -1.455 4.524 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.989 0.083 6.965 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.291 0.001 6.540 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.986 0.899 4.208 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.550 1.245 4.920 1.00 0.00 H new ATOM 367 N LYS A 24 -1.842 -3.066 7.277 1.00 0.00 N ATOM 368 CA LYS A 24 -1.400 -4.088 8.225 1.00 0.00 C ATOM 369 C LYS A 24 -0.764 -5.239 7.472 1.00 0.00 C ATOM 370 O LYS A 24 0.389 -5.549 7.745 1.00 0.00 O ATOM 371 CB LYS A 24 -2.563 -4.536 9.123 1.00 0.00 C ATOM 372 CG LYS A 24 -2.187 -5.597 10.176 1.00 0.00 C ATOM 373 CD LYS A 24 -2.729 -5.162 11.540 1.00 0.00 C ATOM 374 CE LYS A 24 -2.573 -6.224 12.628 1.00 0.00 C ATOM 375 NZ LYS A 24 -3.047 -5.706 13.927 1.00 0.00 N ATOM 0 H LYS A 24 -2.836 -2.845 7.333 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.643 -3.671 8.889 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.967 -3.663 9.634 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.359 -4.934 8.493 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.602 -6.566 9.898 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.104 -5.715 10.222 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.214 -4.254 11.854 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.785 -4.910 11.439 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.138 -7.116 12.357 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.527 -6.521 12.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.934 -6.440 14.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.490 -4.868 14.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.051 -5.445 13.851 1.00 0.00 H new ATOM 389 N GLU A 25 -1.449 -5.776 6.465 1.00 0.00 N ATOM 390 CA GLU A 25 -0.986 -6.815 5.538 1.00 0.00 C ATOM 391 C GLU A 25 0.212 -6.409 4.664 1.00 0.00 C ATOM 392 O GLU A 25 0.660 -7.227 3.853 1.00 0.00 O ATOM 393 CB GLU A 25 -2.188 -7.190 4.644 1.00 0.00 C ATOM 394 CG GLU A 25 -2.930 -8.447 5.108 1.00 0.00 C ATOM 395 CD GLU A 25 -3.869 -8.223 6.292 1.00 0.00 C ATOM 396 OE1 GLU A 25 -3.396 -7.857 7.390 1.00 0.00 O ATOM 397 OE2 GLU A 25 -5.065 -8.583 6.173 1.00 0.00 O ATOM 0 H GLU A 25 -2.403 -5.481 6.259 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.624 -7.654 6.132 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.887 -6.354 4.620 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.837 -7.342 3.623 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.507 -8.843 4.272 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.198 -9.207 5.379 1.00 0.00 H new ATOM 404 N PHE A 26 0.743 -5.196 4.825 1.00 0.00 N ATOM 405 CA PHE A 26 1.955 -4.721 4.175 1.00 0.00 C ATOM 406 C PHE A 26 3.052 -4.413 5.201 1.00 0.00 C ATOM 407 O PHE A 26 4.019 -3.716 4.871 1.00 0.00 O ATOM 408 CB PHE A 26 1.617 -3.534 3.258 1.00 0.00 C ATOM 409 CG PHE A 26 2.260 -3.640 1.889 1.00 0.00 C ATOM 410 CD1 PHE A 26 1.799 -4.621 0.991 1.00 0.00 C ATOM 411 CD2 PHE A 26 3.280 -2.753 1.491 1.00 0.00 C ATOM 412 CE1 PHE A 26 2.354 -4.716 -0.296 1.00 0.00 C ATOM 413 CE2 PHE A 26 3.809 -2.824 0.188 1.00 0.00 C ATOM 414 CZ PHE A 26 3.364 -3.826 -0.695 1.00 0.00 C ATOM 0 H PHE A 26 0.322 -4.495 5.435 1.00 0.00 H new ATOM 0 HA PHE A 26 2.366 -5.508 3.543 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.535 -3.469 3.141 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.942 -2.609 3.735 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.017 -5.302 1.292 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.657 -2.018 2.186 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.003 -5.475 -0.980 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.554 -2.111 -0.133 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.800 -3.910 -1.680 1.00 0.00 H new ATOM 424 N HIS A 27 2.917 -4.910 6.438 1.00 0.00 N ATOM 425 CA HIS A 27 3.934 -4.775 7.470 1.00 0.00 C ATOM 426 C HIS A 27 4.789 -6.040 7.590 1.00 0.00 C ATOM 427 O HIS A 27 6.008 -5.942 7.747 1.00 0.00 O ATOM 428 CB HIS A 27 3.299 -4.416 8.820 1.00 0.00 C ATOM 429 CG HIS A 27 4.323 -3.745 9.692 1.00 0.00 C ATOM 430 ND1 HIS A 27 5.291 -4.364 10.447 1.00 0.00 N ATOM 431 CD2 HIS A 27 4.586 -2.406 9.697 1.00 0.00 C ATOM 432 CE1 HIS A 27 6.107 -3.409 10.922 1.00 0.00 C ATOM 433 NE2 HIS A 27 5.753 -2.204 10.441 1.00 0.00 N ATOM 0 H HIS A 27 2.089 -5.420 6.745 1.00 0.00 H new ATOM 0 HA HIS A 27 4.594 -3.960 7.174 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.446 -3.755 8.668 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.923 -5.315 9.308 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.998 -1.640 9.213 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.932 -3.584 11.596 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.239 -1.319 10.589 1.00 0.00 H new ATOM 441 N CYS A 28 4.160 -7.219 7.528 1.00 0.00 N ATOM 442 CA CYS A 28 4.820 -8.516 7.626 1.00 0.00 C ATOM 443 C CYS A 28 5.544 -8.905 6.338 1.00 0.00 C ATOM 444 O CYS A 28 6.444 -9.748 6.369 1.00 0.00 O ATOM 445 CB CYS A 28 3.769 -9.603 7.925 1.00 0.00 C ATOM 446 SG CYS A 28 3.043 -9.344 9.570 1.00 0.00 S ATOM 0 H CYS A 28 3.150 -7.294 7.405 1.00 0.00 H new ATOM 0 HA CYS A 28 5.557 -8.437 8.425 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.986 -9.580 7.167 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.231 -10.589 7.875 1.00 0.00 H new ATOM 0 HG CYS A 28 2.158 -10.267 9.804 1.00 0.00 H new ATOM 452 N LYS A 29 5.087 -8.395 5.195 1.00 0.00 N ATOM 453 CA LYS A 29 5.444 -8.895 3.872 1.00 0.00 C ATOM 454 C LYS A 29 5.339 -7.760 2.859 1.00 0.00 C ATOM 455 O LYS A 29 4.844 -6.678 3.186 1.00 0.00 O ATOM 456 CB LYS A 29 4.526 -10.082 3.528 1.00 0.00 C ATOM 457 CG LYS A 29 3.038 -9.681 3.463 1.00 0.00 C ATOM 458 CD LYS A 29 2.453 -9.852 2.056 1.00 0.00 C ATOM 459 CE LYS A 29 2.120 -11.305 1.698 1.00 0.00 C ATOM 460 NZ LYS A 29 1.121 -11.893 2.608 1.00 0.00 N ATOM 0 H LYS A 29 4.443 -7.604 5.165 1.00 0.00 H new ATOM 0 HA LYS A 29 6.473 -9.253 3.850 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.827 -10.504 2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.655 -10.865 4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.469 -10.288 4.167 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.929 -8.643 3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.548 -9.250 1.973 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.163 -9.461 1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.745 -11.348 0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.031 -11.902 1.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.583 -12.587 3.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.693 -11.142 3.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.380 -12.366 2.052 1.00 0.00 H new ATOM 474 N LYS A 30 5.798 -7.990 1.629 1.00 0.00 N ATOM 475 CA LYS A 30 6.089 -6.919 0.670 1.00 0.00 C ATOM 476 C LYS A 30 5.283 -7.050 -0.630 1.00 0.00 C ATOM 477 O LYS A 30 5.519 -6.302 -1.583 1.00 0.00 O ATOM 478 CB LYS A 30 7.614 -6.928 0.428 1.00 0.00 C ATOM 479 CG LYS A 30 8.289 -5.561 0.568 1.00 0.00 C ATOM 480 CD LYS A 30 7.872 -4.598 -0.546 1.00 0.00 C ATOM 481 CE LYS A 30 8.801 -3.393 -0.656 1.00 0.00 C ATOM 482 NZ LYS A 30 10.110 -3.744 -1.244 1.00 0.00 N ATOM 0 H LYS A 30 5.980 -8.926 1.267 1.00 0.00 H new ATOM 0 HA LYS A 30 5.780 -5.957 1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.076 -7.621 1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.808 -7.314 -0.573 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.034 -5.128 1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.371 -5.688 0.551 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.860 -5.131 -1.497 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.855 -4.253 -0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.325 -2.625 -1.266 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.954 -2.964 0.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.647 -2.875 -1.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.642 -4.338 -0.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.963 -4.267 -2.131 1.00 0.00 H new ATOM 496 N TYR A 31 4.387 -8.031 -0.715 1.00 0.00 N ATOM 497 CA TYR A 31 3.781 -8.497 -1.954 1.00 0.00 C ATOM 498 C TYR A 31 2.406 -9.072 -1.611 1.00 0.00 C ATOM 499 O TYR A 31 2.310 -10.175 -1.087 1.00 0.00 O ATOM 500 CB TYR A 31 4.728 -9.533 -2.607 1.00 0.00 C ATOM 501 CG TYR A 31 5.354 -10.552 -1.654 1.00 0.00 C ATOM 502 CD1 TYR A 31 4.683 -11.753 -1.357 1.00 0.00 C ATOM 503 CD2 TYR A 31 6.589 -10.284 -1.028 1.00 0.00 C ATOM 504 CE1 TYR A 31 5.186 -12.631 -0.386 1.00 0.00 C ATOM 505 CE2 TYR A 31 7.109 -11.166 -0.062 1.00 0.00 C ATOM 506 CZ TYR A 31 6.400 -12.343 0.271 1.00 0.00 C ATOM 507 OH TYR A 31 6.842 -13.184 1.246 1.00 0.00 O ATOM 0 H TYR A 31 4.054 -8.538 0.105 1.00 0.00 H new ATOM 0 HA TYR A 31 3.638 -7.694 -2.677 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.172 -10.073 -3.373 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.530 -8.996 -3.114 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.772 -12.001 -1.882 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.141 -9.394 -1.292 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.642 -13.531 -0.141 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.048 -10.944 0.424 1.00 0.00 H new ATOM 0 HH TYR A 31 7.692 -12.852 1.603 1.00 0.00 H new ATOM 517 N LEU A 32 1.323 -8.320 -1.797 1.00 0.00 N ATOM 518 CA LEU A 32 -0.020 -8.870 -1.598 1.00 0.00 C ATOM 519 C LEU A 32 -0.298 -9.870 -2.727 1.00 0.00 C ATOM 520 O LEU A 32 -0.121 -9.559 -3.912 1.00 0.00 O ATOM 521 CB LEU A 32 -1.061 -7.739 -1.514 1.00 0.00 C ATOM 522 CG LEU A 32 -1.326 -7.312 -0.055 1.00 0.00 C ATOM 523 CD1 LEU A 32 -2.056 -5.971 -0.006 1.00 0.00 C ATOM 524 CD2 LEU A 32 -2.160 -8.360 0.684 1.00 0.00 C ATOM 0 H LEU A 32 1.345 -7.341 -2.081 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.089 -9.402 -0.649 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.711 -6.880 -2.086 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.994 -8.069 -1.971 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.357 -7.216 0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.232 -5.690 1.032 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.447 -5.207 -0.490 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.010 -6.057 -0.525 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.331 -8.032 1.709 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.118 -8.485 0.179 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.627 -9.311 0.691 1.00 0.00 H new ATOM 536 N SER A 33 -0.672 -11.094 -2.354 1.00 0.00 N ATOM 537 CA SER A 33 -0.938 -12.184 -3.281 1.00 0.00 C ATOM 538 C SER A 33 -2.414 -12.238 -3.685 1.00 0.00 C ATOM 539 O SER A 33 -3.222 -11.400 -3.285 1.00 0.00 O ATOM 540 CB SER A 33 -0.483 -13.502 -2.649 1.00 0.00 C ATOM 541 OG SER A 33 -0.011 -14.386 -3.650 1.00 0.00 O ATOM 0 H SER A 33 -0.800 -11.357 -1.377 1.00 0.00 H new ATOM 0 HA SER A 33 -0.374 -12.012 -4.198 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.305 -13.312 -1.920 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.312 -13.961 -2.110 1.00 0.00 H new ATOM 0 HG SER A 33 0.279 -15.225 -3.235 1.00 0.00 H new ATOM 547 N LEU A 34 -2.748 -13.247 -4.492 1.00 0.00 N ATOM 548 CA LEU A 34 -4.005 -13.404 -5.212 1.00 0.00 C ATOM 549 C LEU A 34 -5.199 -13.416 -4.271 1.00 0.00 C ATOM 550 O LEU A 34 -6.117 -12.619 -4.468 1.00 0.00 O ATOM 551 CB LEU A 34 -3.984 -14.694 -6.051 1.00 0.00 C ATOM 552 CG LEU A 34 -3.237 -14.621 -7.397 1.00 0.00 C ATOM 553 CD1 LEU A 34 -3.947 -13.712 -8.402 1.00 0.00 C ATOM 554 CD2 LEU A 34 -1.786 -14.142 -7.269 1.00 0.00 C ATOM 0 H LEU A 34 -2.107 -14.021 -4.668 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.111 -12.544 -5.873 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.533 -15.485 -5.452 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.014 -14.991 -6.247 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.234 -15.650 -7.756 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.384 -13.692 -9.335 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.950 -14.093 -8.592 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.013 -12.703 -7.996 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.323 -14.116 -8.256 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.770 -13.143 -6.834 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.232 -14.827 -6.627 1.00 0.00 H new ATOM 566 N THR A 35 -5.218 -14.306 -3.280 1.00 0.00 N ATOM 567 CA THR A 35 -6.310 -14.332 -2.315 1.00 0.00 C ATOM 568 C THR A 35 -6.153 -13.158 -1.347 1.00 0.00 C ATOM 569 O THR A 35 -7.136 -12.503 -1.031 1.00 0.00 O ATOM 570 CB THR A 35 -6.339 -15.683 -1.582 1.00 0.00 C ATOM 571 OG1 THR A 35 -6.219 -16.729 -2.531 1.00 0.00 O ATOM 572 CG2 THR A 35 -7.615 -15.884 -0.763 1.00 0.00 C ATOM 0 H THR A 35 -4.497 -15.011 -3.127 1.00 0.00 H new ATOM 0 HA THR A 35 -7.266 -14.225 -2.828 1.00 0.00 H new ATOM 0 HB THR A 35 -5.503 -15.694 -0.883 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.235 -17.593 -2.069 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.580 -16.854 -0.268 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.694 -15.097 -0.014 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.481 -15.845 -1.423 1.00 0.00 H new ATOM 580 N GLU A 36 -4.926 -12.827 -0.932 1.00 0.00 N ATOM 581 CA GLU A 36 -4.634 -11.922 0.178 1.00 0.00 C ATOM 582 C GLU A 36 -5.197 -10.547 -0.141 1.00 0.00 C ATOM 583 O GLU A 36 -5.834 -9.904 0.692 1.00 0.00 O ATOM 584 CB GLU A 36 -3.115 -11.885 0.389 1.00 0.00 C ATOM 585 CG GLU A 36 -2.639 -13.117 1.167 1.00 0.00 C ATOM 586 CD GLU A 36 -1.313 -13.657 0.635 1.00 0.00 C ATOM 587 OE1 GLU A 36 -0.319 -12.890 0.520 1.00 0.00 O ATOM 588 OE2 GLU A 36 -1.254 -14.845 0.279 1.00 0.00 O ATOM 0 H GLU A 36 -4.084 -13.195 -1.375 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.100 -12.266 1.101 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.611 -11.843 -0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.841 -10.980 0.931 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.528 -12.859 2.220 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.397 -13.898 1.108 1.00 0.00 H new ATOM 595 N ARG A 37 -5.033 -10.116 -1.391 1.00 0.00 N ATOM 596 CA ARG A 37 -5.507 -8.810 -1.809 1.00 0.00 C ATOM 597 C ARG A 37 -7.030 -8.726 -1.912 1.00 0.00 C ATOM 598 O ARG A 37 -7.585 -7.630 -1.993 1.00 0.00 O ATOM 599 CB ARG A 37 -4.842 -8.461 -3.137 1.00 0.00 C ATOM 600 CG ARG A 37 -5.457 -9.240 -4.301 1.00 0.00 C ATOM 601 CD ARG A 37 -4.655 -9.197 -5.595 1.00 0.00 C ATOM 602 NE ARG A 37 -5.375 -9.983 -6.605 1.00 0.00 N ATOM 603 CZ ARG A 37 -5.041 -10.161 -7.883 1.00 0.00 C ATOM 604 NH1 ARG A 37 -3.931 -9.641 -8.388 1.00 0.00 N ATOM 605 NH2 ARG A 37 -5.826 -10.901 -8.646 1.00 0.00 N ATOM 0 H ARG A 37 -4.576 -10.655 -2.126 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.232 -8.084 -1.044 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.940 -7.391 -3.323 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.775 -8.678 -3.078 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.578 -10.281 -4.000 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.455 -8.847 -4.496 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.531 -8.168 -5.932 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.656 -9.604 -5.437 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.229 -10.446 -6.293 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.310 -9.090 -7.795 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.698 -9.792 -9.369 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.668 -11.323 -8.254 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.590 -11.051 -9.627 1.00 0.00 H new ATOM 619 N SER A 38 -7.704 -9.868 -2.022 1.00 0.00 N ATOM 620 CA SER A 38 -9.151 -9.952 -2.011 1.00 0.00 C ATOM 621 C SER A 38 -9.638 -9.882 -0.565 1.00 0.00 C ATOM 622 O SER A 38 -10.784 -9.490 -0.355 1.00 0.00 O ATOM 623 CB SER A 38 -9.546 -11.270 -2.693 1.00 0.00 C ATOM 624 OG SER A 38 -10.917 -11.405 -3.017 1.00 0.00 O ATOM 0 H SER A 38 -7.246 -10.774 -2.123 1.00 0.00 H new ATOM 0 HA SER A 38 -9.613 -9.127 -2.553 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.963 -11.373 -3.608 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.263 -12.095 -2.040 1.00 0.00 H new ATOM 0 HG SER A 38 -11.313 -10.517 -3.140 1.00 0.00 H new ATOM 630 N GLN A 39 -8.787 -10.169 0.433 1.00 0.00 N ATOM 631 CA GLN A 39 -9.325 -10.457 1.766 1.00 0.00 C ATOM 632 C GLN A 39 -9.895 -9.196 2.390 1.00 0.00 C ATOM 633 O GLN A 39 -11.005 -9.207 2.919 1.00 0.00 O ATOM 634 CB GLN A 39 -8.305 -11.133 2.694 1.00 0.00 C ATOM 635 CG GLN A 39 -7.913 -12.495 2.127 1.00 0.00 C ATOM 636 CD GLN A 39 -7.246 -13.405 3.145 1.00 0.00 C ATOM 637 OE1 GLN A 39 -6.093 -13.199 3.527 1.00 0.00 O ATOM 638 NE2 GLN A 39 -7.920 -14.456 3.572 1.00 0.00 N ATOM 0 H GLN A 39 -7.771 -10.207 0.349 1.00 0.00 H new ATOM 0 HA GLN A 39 -10.131 -11.179 1.636 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.421 -10.504 2.797 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -8.730 -11.252 3.691 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.804 -12.988 1.739 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.237 -12.348 1.284 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -8.874 -14.616 3.249 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.487 -15.108 4.226 1.00 0.00 H new ATOM 647 N ILE A 40 -9.170 -8.087 2.266 1.00 0.00 N ATOM 648 CA ILE A 40 -9.657 -6.800 2.747 1.00 0.00 C ATOM 649 C ILE A 40 -10.914 -6.379 1.954 1.00 0.00 C ATOM 650 O ILE A 40 -11.833 -5.793 2.530 1.00 0.00 O ATOM 651 CB ILE A 40 -8.534 -5.736 2.736 1.00 0.00 C ATOM 652 CG1 ILE A 40 -7.400 -6.014 3.747 1.00 0.00 C ATOM 653 CG2 ILE A 40 -9.134 -4.396 3.177 1.00 0.00 C ATOM 654 CD1 ILE A 40 -6.361 -7.045 3.291 1.00 0.00 C ATOM 0 H ILE A 40 -8.245 -8.055 1.837 1.00 0.00 H new ATOM 0 HA ILE A 40 -9.959 -6.895 3.790 1.00 0.00 H new ATOM 0 HB ILE A 40 -8.126 -5.743 1.725 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.888 -5.076 3.962 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -7.844 -6.357 4.682 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.357 -3.632 3.176 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -9.927 -4.108 2.487 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.545 -4.494 4.182 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.607 -7.170 4.068 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.853 -8.000 3.105 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.883 -6.699 2.375 1.00 0.00 H new ATOM 666 N ALA A 41 -10.991 -6.700 0.656 1.00 0.00 N ATOM 667 CA ALA A 41 -12.167 -6.426 -0.171 1.00 0.00 C ATOM 668 C ALA A 41 -13.363 -7.319 0.183 1.00 0.00 C ATOM 669 O ALA A 41 -14.471 -7.030 -0.273 1.00 0.00 O ATOM 670 CB ALA A 41 -11.814 -6.551 -1.657 1.00 0.00 C ATOM 0 H ALA A 41 -10.234 -7.159 0.150 1.00 0.00 H new ATOM 0 HA ALA A 41 -12.473 -5.401 0.038 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.698 -6.344 -2.260 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -11.030 -5.836 -1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.462 -7.562 -1.864 1.00 0.00 H new ATOM 676 N HIS A 42 -13.175 -8.342 1.018 1.00 0.00 N ATOM 677 CA HIS A 42 -14.239 -9.157 1.584 1.00 0.00 C ATOM 678 C HIS A 42 -14.490 -8.812 3.057 1.00 0.00 C ATOM 679 O HIS A 42 -15.425 -9.360 3.646 1.00 0.00 O ATOM 680 CB HIS A 42 -13.872 -10.645 1.431 1.00 0.00 C ATOM 681 CG HIS A 42 -15.015 -11.504 0.960 1.00 0.00 C ATOM 682 ND1 HIS A 42 -15.508 -11.529 -0.325 1.00 0.00 N ATOM 683 CD2 HIS A 42 -15.689 -12.448 1.687 1.00 0.00 C ATOM 684 CE1 HIS A 42 -16.470 -12.461 -0.383 1.00 0.00 C ATOM 685 NE2 HIS A 42 -16.595 -13.065 0.811 1.00 0.00 N ATOM 0 H HIS A 42 -12.247 -8.631 1.326 1.00 0.00 H new ATOM 0 HA HIS A 42 -15.162 -8.950 1.043 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -13.046 -10.736 0.726 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -13.516 -11.023 2.389 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -15.550 -12.674 2.734 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -17.057 -12.692 -1.259 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -17.230 -13.830 1.038 1.00 0.00 H new ATOM 693 N ALA A 43 -13.676 -7.933 3.657 1.00 0.00 N ATOM 694 CA ALA A 43 -13.675 -7.645 5.075 1.00 0.00 C ATOM 695 C ALA A 43 -14.445 -6.364 5.321 1.00 0.00 C ATOM 696 O ALA A 43 -15.359 -6.360 6.145 1.00 0.00 O ATOM 697 CB ALA A 43 -12.236 -7.491 5.586 1.00 0.00 C ATOM 0 H ALA A 43 -12.982 -7.392 3.141 1.00 0.00 H new ATOM 0 HA ALA A 43 -14.148 -8.469 5.610 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.250 -7.275 6.654 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.687 -8.416 5.411 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.748 -6.673 5.057 1.00 0.00 H new ATOM 703 N LEU A 44 -14.039 -5.265 4.663 1.00 0.00 N ATOM 704 CA LEU A 44 -14.472 -3.967 5.149 1.00 0.00 C ATOM 705 C LEU A 44 -15.691 -3.515 4.352 1.00 0.00 C ATOM 706 O LEU A 44 -16.803 -3.917 4.682 1.00 0.00 O ATOM 707 CB LEU A 44 -13.312 -2.951 4.995 1.00 0.00 C ATOM 708 CG LEU A 44 -12.150 -3.080 5.992 1.00 0.00 C ATOM 709 CD1 LEU A 44 -10.896 -2.406 5.428 1.00 0.00 C ATOM 710 CD2 LEU A 44 -12.522 -2.437 7.328 1.00 0.00 C ATOM 0 H LEU A 44 -13.442 -5.255 3.836 1.00 0.00 H new ATOM 0 HA LEU A 44 -14.744 -4.031 6.202 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -12.908 -3.045 3.987 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -13.725 -1.946 5.081 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.947 -4.139 6.153 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.078 -2.503 6.142 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.617 -2.885 4.489 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -11.099 -1.350 5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.689 -2.536 8.024 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -12.743 -1.381 7.174 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -13.400 -2.935 7.740 1.00 0.00 H new ATOM 722 N LYS A 45 -15.457 -2.810 3.236 1.00 0.00 N ATOM 723 CA LYS A 45 -16.373 -2.145 2.308 1.00 0.00 C ATOM 724 C LYS A 45 -15.669 -1.792 0.984 1.00 0.00 C ATOM 725 O LYS A 45 -16.106 -0.863 0.301 1.00 0.00 O ATOM 726 CB LYS A 45 -16.965 -0.866 2.951 1.00 0.00 C ATOM 727 CG LYS A 45 -17.901 -1.141 4.128 1.00 0.00 C ATOM 728 CD LYS A 45 -17.284 -0.892 5.515 1.00 0.00 C ATOM 729 CE LYS A 45 -17.567 0.551 5.947 1.00 0.00 C ATOM 730 NZ LYS A 45 -16.714 0.969 7.078 1.00 0.00 N ATOM 0 H LYS A 45 -14.494 -2.678 2.927 1.00 0.00 H new ATOM 0 HA LYS A 45 -17.184 -2.840 2.089 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -16.147 -0.230 3.290 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -17.509 -0.307 2.190 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -18.788 -0.516 4.023 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -18.234 -2.178 4.075 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -17.702 -1.589 6.241 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -16.209 -1.070 5.484 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -17.403 1.221 5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -18.615 0.645 6.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -17.145 1.787 7.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -16.624 0.184 7.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.772 1.231 6.724 1.00 0.00 H new ATOM 744 N LEU A 46 -14.497 -2.370 0.700 1.00 0.00 N ATOM 745 CA LEU A 46 -13.677 -2.075 -0.479 1.00 0.00 C ATOM 746 C LEU A 46 -14.169 -2.914 -1.676 1.00 0.00 C ATOM 747 O LEU A 46 -15.027 -3.785 -1.531 1.00 0.00 O ATOM 748 CB LEU A 46 -12.186 -2.358 -0.174 1.00 0.00 C ATOM 749 CG LEU A 46 -11.411 -1.265 0.609 1.00 0.00 C ATOM 750 CD1 LEU A 46 -11.670 -1.430 2.101 1.00 0.00 C ATOM 751 CD2 LEU A 46 -9.907 -1.423 0.360 1.00 0.00 C ATOM 0 H LEU A 46 -14.080 -3.078 1.304 1.00 0.00 H new ATOM 0 HA LEU A 46 -13.774 -1.020 -0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -12.126 -3.288 0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.672 -2.527 -1.120 1.00 0.00 H new ATOM 0 HG LEU A 46 -11.745 -0.283 0.274 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.126 -0.663 2.652 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.737 -1.330 2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.332 -2.415 2.422 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.364 -0.655 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.584 -2.408 0.697 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.702 -1.319 -0.705 1.00 0.00 H new ATOM 763 N SER A 47 -13.601 -2.693 -2.869 1.00 0.00 N ATOM 764 CA SER A 47 -13.886 -3.439 -4.098 1.00 0.00 C ATOM 765 C SER A 47 -12.578 -3.776 -4.828 1.00 0.00 C ATOM 766 O SER A 47 -11.732 -2.888 -4.988 1.00 0.00 O ATOM 767 CB SER A 47 -14.776 -2.560 -4.979 1.00 0.00 C ATOM 768 OG SER A 47 -15.230 -3.307 -6.084 1.00 0.00 O ATOM 0 H SER A 47 -12.904 -1.961 -3.008 1.00 0.00 H new ATOM 0 HA SER A 47 -14.391 -4.377 -3.867 1.00 0.00 H new ATOM 0 HB2 SER A 47 -15.625 -2.191 -4.403 1.00 0.00 H new ATOM 0 HB3 SER A 47 -14.219 -1.688 -5.321 1.00 0.00 H new ATOM 0 HG SER A 47 -15.801 -2.744 -6.647 1.00 0.00 H new ATOM 774 N GLU A 48 -12.363 -5.017 -5.283 1.00 0.00 N ATOM 775 CA GLU A 48 -11.076 -5.407 -5.871 1.00 0.00 C ATOM 776 C GLU A 48 -10.650 -4.551 -7.068 1.00 0.00 C ATOM 777 O GLU A 48 -9.462 -4.258 -7.196 1.00 0.00 O ATOM 778 CB GLU A 48 -11.025 -6.889 -6.250 1.00 0.00 C ATOM 779 CG GLU A 48 -11.022 -7.812 -5.023 1.00 0.00 C ATOM 780 CD GLU A 48 -12.380 -8.401 -4.666 1.00 0.00 C ATOM 781 OE1 GLU A 48 -13.428 -7.791 -4.972 1.00 0.00 O ATOM 782 OE2 GLU A 48 -12.380 -9.529 -4.116 1.00 0.00 O ATOM 0 H GLU A 48 -13.058 -5.763 -5.256 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.357 -5.224 -5.072 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -11.882 -7.129 -6.879 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -10.131 -7.078 -6.844 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -10.323 -8.629 -5.202 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -10.647 -7.253 -4.166 1.00 0.00 H new ATOM 789 N VAL A 49 -11.584 -4.083 -7.901 1.00 0.00 N ATOM 790 CA VAL A 49 -11.285 -3.172 -9.008 1.00 0.00 C ATOM 791 C VAL A 49 -10.540 -1.921 -8.547 1.00 0.00 C ATOM 792 O VAL A 49 -9.663 -1.449 -9.260 1.00 0.00 O ATOM 793 CB VAL A 49 -12.556 -2.864 -9.814 1.00 0.00 C ATOM 794 CG1 VAL A 49 -13.625 -2.165 -8.987 1.00 0.00 C ATOM 795 CG2 VAL A 49 -12.270 -1.999 -11.046 1.00 0.00 C ATOM 0 H VAL A 49 -12.572 -4.326 -7.826 1.00 0.00 H new ATOM 0 HA VAL A 49 -10.595 -3.676 -9.684 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.925 -3.840 -10.127 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -14.499 -1.973 -9.609 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -13.909 -2.800 -8.148 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -13.234 -1.220 -8.610 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -13.200 -1.810 -11.581 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -11.833 -1.051 -10.732 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -11.573 -2.520 -11.703 1.00 0.00 H new ATOM 805 N GLN A 50 -10.854 -1.395 -7.365 1.00 0.00 N ATOM 806 CA GLN A 50 -10.122 -0.286 -6.777 1.00 0.00 C ATOM 807 C GLN A 50 -8.831 -0.752 -6.092 1.00 0.00 C ATOM 808 O GLN A 50 -7.825 -0.045 -6.146 1.00 0.00 O ATOM 809 CB GLN A 50 -11.024 0.464 -5.785 1.00 0.00 C ATOM 810 CG GLN A 50 -11.145 1.951 -6.103 1.00 0.00 C ATOM 811 CD GLN A 50 -9.806 2.670 -6.151 1.00 0.00 C ATOM 812 OE1 GLN A 50 -9.344 3.100 -7.205 1.00 0.00 O ATOM 813 NE2 GLN A 50 -9.133 2.808 -5.023 1.00 0.00 N ATOM 0 H GLN A 50 -11.627 -1.730 -6.790 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.831 0.390 -7.581 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -12.017 0.014 -5.792 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -10.626 0.344 -4.777 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -11.647 2.070 -7.063 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -11.777 2.425 -5.352 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.521 2.449 -4.151 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.225 3.273 -5.024 1.00 0.00 H new ATOM 822 N VAL A 51 -8.843 -1.906 -5.414 1.00 0.00 N ATOM 823 CA VAL A 51 -7.669 -2.432 -4.703 1.00 0.00 C ATOM 824 C VAL A 51 -6.519 -2.575 -5.698 1.00 0.00 C ATOM 825 O VAL A 51 -5.413 -2.108 -5.428 1.00 0.00 O ATOM 826 CB VAL A 51 -7.964 -3.776 -3.993 1.00 0.00 C ATOM 827 CG1 VAL A 51 -6.693 -4.414 -3.415 1.00 0.00 C ATOM 828 CG2 VAL A 51 -8.982 -3.627 -2.854 1.00 0.00 C ATOM 0 H VAL A 51 -9.667 -2.503 -5.342 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.394 -1.730 -3.916 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.381 -4.420 -4.767 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.948 -5.354 -2.926 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.983 -4.604 -4.220 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.245 -3.737 -2.688 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -9.153 -4.598 -2.390 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.595 -2.932 -2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -9.922 -3.245 -3.253 1.00 0.00 H new ATOM 838 N LYS A 52 -6.787 -3.136 -6.883 1.00 0.00 N ATOM 839 CA LYS A 52 -5.776 -3.378 -7.903 1.00 0.00 C ATOM 840 C LYS A 52 -4.970 -2.120 -8.269 1.00 0.00 C ATOM 841 O LYS A 52 -3.880 -2.257 -8.815 1.00 0.00 O ATOM 842 CB LYS A 52 -6.422 -4.071 -9.121 1.00 0.00 C ATOM 843 CG LYS A 52 -6.937 -3.044 -10.125 1.00 0.00 C ATOM 844 CD LYS A 52 -7.885 -3.575 -11.204 1.00 0.00 C ATOM 845 CE LYS A 52 -8.416 -2.387 -12.023 1.00 0.00 C ATOM 846 NZ LYS A 52 -7.483 -1.954 -13.090 1.00 0.00 N ATOM 0 H LYS A 52 -7.723 -3.435 -7.157 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.030 -4.056 -7.489 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.692 -4.722 -9.603 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.244 -4.705 -8.789 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.450 -2.254 -9.576 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -6.080 -2.585 -10.617 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -7.363 -4.278 -11.853 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.712 -4.118 -10.746 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.371 -2.661 -12.472 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.608 -1.548 -11.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -7.895 -1.151 -13.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.579 -1.664 -12.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -7.319 -2.742 -13.748 1.00 0.00 H new ATOM 860 N ILE A 53 -5.483 -0.908 -8.025 1.00 0.00 N ATOM 861 CA ILE A 53 -4.838 0.355 -8.385 1.00 0.00 C ATOM 862 C ILE A 53 -4.095 0.946 -7.175 1.00 0.00 C ATOM 863 O ILE A 53 -3.137 1.701 -7.358 1.00 0.00 O ATOM 864 CB ILE A 53 -5.894 1.329 -8.954 1.00 0.00 C ATOM 865 CG1 ILE A 53 -6.604 0.771 -10.215 1.00 0.00 C ATOM 866 CG2 ILE A 53 -5.262 2.678 -9.339 1.00 0.00 C ATOM 867 CD1 ILE A 53 -8.092 1.139 -10.227 1.00 0.00 C ATOM 0 H ILE A 53 -6.381 -0.778 -7.560 1.00 0.00 H new ATOM 0 HA ILE A 53 -4.091 0.179 -9.159 1.00 0.00 H new ATOM 0 HB ILE A 53 -6.625 1.459 -8.156 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.123 1.165 -11.110 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -6.495 -0.313 -10.246 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.031 3.340 -9.736 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -4.811 3.133 -8.457 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -4.495 2.517 -10.097 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -8.560 0.733 -11.124 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -8.577 0.722 -9.344 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -8.199 2.224 -10.222 1.00 0.00 H new ATOM 879 N TRP A 54 -4.442 0.570 -5.940 1.00 0.00 N ATOM 880 CA TRP A 54 -3.693 0.974 -4.750 1.00 0.00 C ATOM 881 C TRP A 54 -2.229 0.538 -4.875 1.00 0.00 C ATOM 882 O TRP A 54 -1.319 1.250 -4.438 1.00 0.00 O ATOM 883 CB TRP A 54 -4.351 0.361 -3.510 1.00 0.00 C ATOM 884 CG TRP A 54 -3.851 0.830 -2.177 1.00 0.00 C ATOM 885 CD1 TRP A 54 -4.121 2.026 -1.610 1.00 0.00 C ATOM 886 CD2 TRP A 54 -3.067 0.095 -1.188 1.00 0.00 C ATOM 887 NE1 TRP A 54 -3.587 2.074 -0.338 1.00 0.00 N ATOM 888 CE2 TRP A 54 -2.977 0.885 -0.004 1.00 0.00 C ATOM 889 CE3 TRP A 54 -2.457 -1.175 -1.161 1.00 0.00 C ATOM 890 CZ2 TRP A 54 -2.366 0.416 1.167 1.00 0.00 C ATOM 891 CZ3 TRP A 54 -1.875 -1.672 0.021 1.00 0.00 C ATOM 892 CH2 TRP A 54 -1.832 -0.882 1.185 1.00 0.00 C ATOM 0 H TRP A 54 -5.248 -0.022 -5.739 1.00 0.00 H new ATOM 0 HA TRP A 54 -3.708 2.060 -4.653 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -5.422 0.560 -3.560 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -4.225 -0.721 -3.558 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.673 2.826 -2.082 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -3.638 2.887 0.276 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -2.436 -1.775 -2.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -2.307 1.045 2.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.458 -2.668 0.034 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.390 -1.273 2.089 1.00 0.00 H new ATOM 903 N PHE A 55 -1.991 -0.593 -5.543 1.00 0.00 N ATOM 904 CA PHE A 55 -0.654 -1.073 -5.860 1.00 0.00 C ATOM 905 C PHE A 55 0.070 -0.090 -6.784 1.00 0.00 C ATOM 906 O PHE A 55 1.200 0.297 -6.489 1.00 0.00 O ATOM 907 CB PHE A 55 -0.722 -2.493 -6.443 1.00 0.00 C ATOM 908 CG PHE A 55 -1.569 -3.428 -5.600 1.00 0.00 C ATOM 909 CD1 PHE A 55 -1.326 -3.542 -4.220 1.00 0.00 C ATOM 910 CD2 PHE A 55 -2.683 -4.080 -6.156 1.00 0.00 C ATOM 911 CE1 PHE A 55 -2.210 -4.259 -3.405 1.00 0.00 C ATOM 912 CE2 PHE A 55 -3.572 -4.796 -5.336 1.00 0.00 C ATOM 913 CZ PHE A 55 -3.339 -4.878 -3.954 1.00 0.00 C ATOM 0 H PHE A 55 -2.734 -1.205 -5.881 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.067 -1.130 -4.943 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -1.131 -2.449 -7.452 1.00 0.00 H new ATOM 0 HB3 PHE A 55 0.287 -2.897 -6.525 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -0.454 -3.075 -3.787 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -2.857 -4.030 -7.221 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.019 -4.335 -2.345 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -4.434 -5.283 -5.769 1.00 0.00 H new ATOM 0 HZ PHE A 55 -4.027 -5.416 -3.318 1.00 0.00 H new ATOM 923 N GLN A 56 -0.578 0.374 -7.867 1.00 0.00 N ATOM 924 CA GLN A 56 -0.003 1.367 -8.779 1.00 0.00 C ATOM 925 C GLN A 56 0.422 2.638 -8.040 1.00 0.00 C ATOM 926 O GLN A 56 1.392 3.280 -8.447 1.00 0.00 O ATOM 927 CB GLN A 56 -0.965 1.745 -9.918 1.00 0.00 C ATOM 928 CG GLN A 56 -0.913 0.836 -11.151 1.00 0.00 C ATOM 929 CD GLN A 56 -2.119 -0.076 -11.151 1.00 0.00 C ATOM 930 OE1 GLN A 56 -3.174 0.263 -11.684 1.00 0.00 O ATOM 931 NE2 GLN A 56 -1.998 -1.197 -10.481 1.00 0.00 N ATOM 0 H GLN A 56 -1.515 0.068 -8.131 1.00 0.00 H new ATOM 0 HA GLN A 56 0.877 0.893 -9.213 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.983 1.741 -9.528 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -0.747 2.766 -10.231 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -0.898 1.437 -12.060 1.00 0.00 H new ATOM 0 HG3 GLN A 56 0.003 0.246 -11.144 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -1.105 -1.442 -10.054 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -2.797 -1.824 -10.387 1.00 0.00 H new ATOM 940 N ASN A 57 -0.270 3.017 -6.960 1.00 0.00 N ATOM 941 CA ASN A 57 0.132 4.181 -6.172 1.00 0.00 C ATOM 942 C ASN A 57 1.503 3.902 -5.554 1.00 0.00 C ATOM 943 O ASN A 57 2.454 4.643 -5.809 1.00 0.00 O ATOM 944 CB ASN A 57 -0.904 4.560 -5.086 1.00 0.00 C ATOM 945 CG ASN A 57 -2.335 4.894 -5.519 1.00 0.00 C ATOM 946 OD1 ASN A 57 -3.165 5.226 -4.676 1.00 0.00 O ATOM 947 ND2 ASN A 57 -2.688 4.821 -6.794 1.00 0.00 N ATOM 0 H ASN A 57 -1.103 2.538 -6.616 1.00 0.00 H new ATOM 0 HA ASN A 57 0.188 5.043 -6.837 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.958 3.733 -4.377 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.514 5.421 -4.543 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -3.645 5.040 -7.072 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.003 4.546 -7.498 1.00 0.00 H new ATOM 954 N ARG A 58 1.644 2.792 -4.819 1.00 0.00 N ATOM 955 CA ARG A 58 2.898 2.395 -4.171 1.00 0.00 C ATOM 956 C ARG A 58 4.002 1.982 -5.166 1.00 0.00 C ATOM 957 O ARG A 58 5.115 1.682 -4.723 1.00 0.00 O ATOM 958 CB ARG A 58 2.611 1.256 -3.165 1.00 0.00 C ATOM 959 CG ARG A 58 3.539 1.217 -1.934 1.00 0.00 C ATOM 960 CD ARG A 58 2.818 1.444 -0.598 1.00 0.00 C ATOM 961 NE ARG A 58 2.605 2.866 -0.279 1.00 0.00 N ATOM 962 CZ ARG A 58 3.216 3.579 0.677 1.00 0.00 C ATOM 963 NH1 ARG A 58 4.207 3.078 1.396 1.00 0.00 N ATOM 964 NH2 ARG A 58 2.821 4.821 0.914 1.00 0.00 N ATOM 0 H ARG A 58 0.880 2.136 -4.656 1.00 0.00 H new ATOM 0 HA ARG A 58 3.286 3.270 -3.650 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.581 1.348 -2.821 1.00 0.00 H new ATOM 0 HB3 ARG A 58 2.688 0.303 -3.688 1.00 0.00 H new ATOM 0 HG2 ARG A 58 4.043 0.251 -1.903 1.00 0.00 H new ATOM 0 HG3 ARG A 58 4.312 1.976 -2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.853 0.937 -0.624 1.00 0.00 H new ATOM 0 HD3 ARG A 58 3.398 0.983 0.202 1.00 0.00 H new ATOM 0 HE ARG A 58 1.918 3.362 -0.847 1.00 0.00 H new ATOM 0 HH11 ARG A 58 4.526 2.124 1.230 1.00 0.00 H new ATOM 0 HH12 ARG A 58 4.652 3.646 2.117 1.00 0.00 H new ATOM 0 HH21 ARG A 58 2.058 5.226 0.371 1.00 0.00 H new ATOM 0 HH22 ARG A 58 3.279 5.372 1.639 1.00 0.00 H new