USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=11 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 12 THR OG1 : rot -162:sc= 1.44 USER MOD Set 1.2: A 50 GLN : amide:sc= 1.44 K(o=2.9,f=1.4) USER MOD Set 2.1: A 18 GLN : amide:sc= -0.0891 K(o=-0.089,f=-2.1) USER MOD Set 2.2: A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 3.2: A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.561 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 29 LYS NZ :NH3+ 144:sc= 1.17 (180deg=0.345) USER MOD Single : A 30 LYS NZ :NH3+ 165:sc= 0.708 (180deg=0.00149) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 117:sc= 0.15 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00906 USER MOD Single : A 38 SER OG : rot -21:sc= 0.00542 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.0472 X(o=-0.047,f=-0.18) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0.148 X(o=0.15,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.0516 X(o=-0.052,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 179 N THR A 12 -7.472 7.442 -5.195 1.00 0.00 N ATOM 180 CA THR A 12 -8.485 6.591 -4.582 1.00 0.00 C ATOM 181 C THR A 12 -9.531 7.439 -3.833 1.00 0.00 C ATOM 182 O THR A 12 -9.469 8.670 -3.834 1.00 0.00 O ATOM 183 CB THR A 12 -7.832 5.478 -3.742 1.00 0.00 C ATOM 184 OG1 THR A 12 -8.817 4.490 -3.509 1.00 0.00 O ATOM 185 CG2 THR A 12 -7.230 5.923 -2.408 1.00 0.00 C ATOM 0 HA THR A 12 -9.044 6.069 -5.358 1.00 0.00 H new ATOM 0 HB THR A 12 -6.982 5.109 -4.316 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.539 3.920 -2.762 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.797 5.062 -1.899 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.453 6.665 -2.589 1.00 0.00 H new ATOM 0 HG23 THR A 12 -8.010 6.359 -1.784 1.00 0.00 H new ATOM 193 N ALA A 13 -10.507 6.781 -3.216 1.00 0.00 N ATOM 194 CA ALA A 13 -11.432 7.337 -2.253 1.00 0.00 C ATOM 195 C ALA A 13 -11.693 6.226 -1.242 1.00 0.00 C ATOM 196 O ALA A 13 -12.576 5.389 -1.445 1.00 0.00 O ATOM 197 CB ALA A 13 -12.700 7.813 -2.962 1.00 0.00 C ATOM 0 H ALA A 13 -10.677 5.790 -3.389 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.037 8.215 -1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -13.391 8.230 -2.230 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -12.442 8.578 -3.695 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -13.172 6.971 -3.468 1.00 0.00 H new ATOM 203 N PHE A 14 -10.864 6.191 -0.207 1.00 0.00 N ATOM 204 CA PHE A 14 -11.016 5.395 0.998 1.00 0.00 C ATOM 205 C PHE A 14 -10.858 6.325 2.205 1.00 0.00 C ATOM 206 O PHE A 14 -10.570 7.515 2.064 1.00 0.00 O ATOM 207 CB PHE A 14 -9.958 4.279 1.065 1.00 0.00 C ATOM 208 CG PHE A 14 -9.676 3.456 -0.174 1.00 0.00 C ATOM 209 CD1 PHE A 14 -10.701 2.768 -0.841 1.00 0.00 C ATOM 210 CD2 PHE A 14 -8.344 3.225 -0.543 1.00 0.00 C ATOM 211 CE1 PHE A 14 -10.400 1.821 -1.832 1.00 0.00 C ATOM 212 CE2 PHE A 14 -8.030 2.238 -1.485 1.00 0.00 C ATOM 213 CZ PHE A 14 -9.059 1.519 -2.110 1.00 0.00 C ATOM 0 H PHE A 14 -10.014 6.755 -0.188 1.00 0.00 H new ATOM 0 HA PHE A 14 -11.998 4.923 0.996 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.019 4.735 1.377 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -10.256 3.591 1.856 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.732 2.969 -0.589 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.554 3.812 -0.098 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.193 1.329 -2.375 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.999 2.031 -1.730 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.818 0.730 -2.807 1.00 0.00 H new ATOM 223 N THR A 15 -10.986 5.741 3.387 1.00 0.00 N ATOM 224 CA THR A 15 -10.948 6.381 4.690 1.00 0.00 C ATOM 225 C THR A 15 -9.858 5.704 5.503 1.00 0.00 C ATOM 226 O THR A 15 -9.621 4.509 5.328 1.00 0.00 O ATOM 227 CB THR A 15 -12.321 6.312 5.386 1.00 0.00 C ATOM 228 OG1 THR A 15 -12.212 6.421 6.789 1.00 0.00 O ATOM 229 CG2 THR A 15 -13.085 5.038 5.055 1.00 0.00 C ATOM 0 H THR A 15 -11.130 4.734 3.464 1.00 0.00 H new ATOM 0 HA THR A 15 -10.721 7.442 4.588 1.00 0.00 H new ATOM 0 HB THR A 15 -12.877 7.165 4.998 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.105 6.374 7.191 1.00 0.00 H new ATOM 0 HG21 THR A 15 -14.044 5.044 5.573 1.00 0.00 H new ATOM 0 HG22 THR A 15 -13.254 4.984 3.979 1.00 0.00 H new ATOM 0 HG23 THR A 15 -12.505 4.172 5.375 1.00 0.00 H new ATOM 237 N SER A 16 -9.304 6.421 6.476 1.00 0.00 N ATOM 238 CA SER A 16 -8.417 5.879 7.490 1.00 0.00 C ATOM 239 C SER A 16 -9.064 4.749 8.303 1.00 0.00 C ATOM 240 O SER A 16 -8.339 4.014 8.971 1.00 0.00 O ATOM 241 CB SER A 16 -7.981 7.027 8.401 1.00 0.00 C ATOM 242 OG SER A 16 -6.635 6.872 8.792 1.00 0.00 O ATOM 0 H SER A 16 -9.467 7.423 6.580 1.00 0.00 H new ATOM 0 HA SER A 16 -7.554 5.431 6.997 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.107 7.977 7.882 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.620 7.059 9.284 1.00 0.00 H new ATOM 0 HG SER A 16 -6.375 7.617 9.373 1.00 0.00 H new ATOM 248 N GLU A 17 -10.390 4.578 8.261 1.00 0.00 N ATOM 249 CA GLU A 17 -11.034 3.412 8.855 1.00 0.00 C ATOM 250 C GLU A 17 -10.722 2.160 8.041 1.00 0.00 C ATOM 251 O GLU A 17 -10.314 1.132 8.584 1.00 0.00 O ATOM 252 CB GLU A 17 -12.544 3.661 8.905 1.00 0.00 C ATOM 253 CG GLU A 17 -12.885 4.331 10.236 1.00 0.00 C ATOM 254 CD GLU A 17 -14.202 5.109 10.246 1.00 0.00 C ATOM 255 OE1 GLU A 17 -14.861 5.282 9.195 1.00 0.00 O ATOM 256 OE2 GLU A 17 -14.586 5.597 11.331 1.00 0.00 O ATOM 0 H GLU A 17 -11.034 5.235 7.821 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.656 3.255 9.865 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.850 4.295 8.073 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -13.086 2.720 8.805 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.926 3.566 11.011 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.076 5.011 10.502 1.00 0.00 H new ATOM 263 N GLN A 18 -10.920 2.246 6.726 1.00 0.00 N ATOM 264 CA GLN A 18 -10.823 1.088 5.855 1.00 0.00 C ATOM 265 C GLN A 18 -9.391 0.868 5.348 1.00 0.00 C ATOM 266 O GLN A 18 -9.022 -0.245 4.990 1.00 0.00 O ATOM 267 CB GLN A 18 -11.849 1.187 4.728 1.00 0.00 C ATOM 268 CG GLN A 18 -13.297 1.243 5.255 1.00 0.00 C ATOM 269 CD GLN A 18 -14.272 0.523 4.329 1.00 0.00 C ATOM 270 OE1 GLN A 18 -14.972 -0.393 4.741 1.00 0.00 O ATOM 271 NE2 GLN A 18 -14.352 0.887 3.064 1.00 0.00 N ATOM 0 H GLN A 18 -11.150 3.115 6.243 1.00 0.00 H new ATOM 0 HA GLN A 18 -11.064 0.197 6.435 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -11.647 2.078 4.133 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.740 0.329 4.064 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -13.339 0.792 6.247 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -13.603 2.284 5.364 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -13.771 1.649 2.715 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -14.995 0.406 2.435 1.00 0.00 H new ATOM 280 N LEU A 19 -8.547 1.900 5.368 1.00 0.00 N ATOM 281 CA LEU A 19 -7.125 1.790 5.063 1.00 0.00 C ATOM 282 C LEU A 19 -6.383 1.011 6.152 1.00 0.00 C ATOM 283 O LEU A 19 -5.373 0.368 5.856 1.00 0.00 O ATOM 284 CB LEU A 19 -6.518 3.199 4.955 1.00 0.00 C ATOM 285 CG LEU A 19 -6.915 3.970 3.681 1.00 0.00 C ATOM 286 CD1 LEU A 19 -6.475 5.428 3.811 1.00 0.00 C ATOM 287 CD2 LEU A 19 -6.295 3.380 2.415 1.00 0.00 C ATOM 0 H LEU A 19 -8.839 2.849 5.600 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.019 1.254 4.120 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.823 3.780 5.826 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.432 3.117 4.991 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.998 3.893 3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.755 5.974 2.910 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.962 5.879 4.675 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.394 5.472 3.940 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.610 3.964 1.550 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.208 3.407 2.495 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.624 2.348 2.296 1.00 0.00 H new ATOM 299 N LEU A 20 -6.850 1.082 7.403 1.00 0.00 N ATOM 300 CA LEU A 20 -6.073 0.692 8.579 1.00 0.00 C ATOM 301 C LEU A 20 -5.618 -0.770 8.529 1.00 0.00 C ATOM 302 O LEU A 20 -4.517 -1.112 8.966 1.00 0.00 O ATOM 303 CB LEU A 20 -6.909 0.938 9.853 1.00 0.00 C ATOM 304 CG LEU A 20 -6.164 1.751 10.927 1.00 0.00 C ATOM 305 CD1 LEU A 20 -7.098 1.951 12.120 1.00 0.00 C ATOM 306 CD2 LEU A 20 -4.880 1.077 11.423 1.00 0.00 C ATOM 0 H LEU A 20 -7.788 1.415 7.627 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.172 1.305 8.592 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.825 1.463 9.582 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.205 -0.022 10.275 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.873 2.696 10.468 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.585 2.526 12.891 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.989 2.490 11.798 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.387 0.980 12.523 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.407 1.705 12.178 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.123 0.108 11.858 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.195 0.938 10.586 1.00 0.00 H new ATOM 318 N GLU A 21 -6.487 -1.647 8.031 1.00 0.00 N ATOM 319 CA GLU A 21 -6.283 -3.093 8.026 1.00 0.00 C ATOM 320 C GLU A 21 -5.492 -3.523 6.781 1.00 0.00 C ATOM 321 O GLU A 21 -4.696 -4.463 6.835 1.00 0.00 O ATOM 322 CB GLU A 21 -7.635 -3.826 8.129 1.00 0.00 C ATOM 323 CG GLU A 21 -8.763 -3.049 8.838 1.00 0.00 C ATOM 324 CD GLU A 21 -9.966 -3.907 9.234 1.00 0.00 C ATOM 325 OE1 GLU A 21 -10.092 -5.072 8.788 1.00 0.00 O ATOM 326 OE2 GLU A 21 -10.762 -3.394 10.050 1.00 0.00 O ATOM 0 H GLU A 21 -7.372 -1.365 7.610 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.691 -3.370 8.898 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.969 -4.078 7.122 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.479 -4.766 8.657 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.357 -2.578 9.733 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.103 -2.247 8.183 1.00 0.00 H new ATOM 333 N LEU A 22 -5.692 -2.808 5.670 1.00 0.00 N ATOM 334 CA LEU A 22 -4.940 -2.911 4.424 1.00 0.00 C ATOM 335 C LEU A 22 -3.444 -2.749 4.672 1.00 0.00 C ATOM 336 O LEU A 22 -2.635 -3.526 4.167 1.00 0.00 O ATOM 337 CB LEU A 22 -5.429 -1.820 3.445 1.00 0.00 C ATOM 338 CG LEU A 22 -5.915 -2.379 2.109 1.00 0.00 C ATOM 339 CD1 LEU A 22 -6.546 -1.262 1.279 1.00 0.00 C ATOM 340 CD2 LEU A 22 -4.809 -3.038 1.282 1.00 0.00 C ATOM 0 H LEU A 22 -6.426 -2.102 5.617 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.107 -3.899 3.995 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.239 -1.259 3.912 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.617 -1.116 3.262 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.644 -3.152 2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.891 -1.666 0.327 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.392 -0.839 1.821 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.806 -0.483 1.095 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.227 -3.412 0.347 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.032 -2.305 1.065 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.379 -3.867 1.844 1.00 0.00 H new ATOM 352 N GLU A 23 -3.083 -1.709 5.423 1.00 0.00 N ATOM 353 CA GLU A 23 -1.697 -1.371 5.734 1.00 0.00 C ATOM 354 C GLU A 23 -1.092 -2.313 6.758 1.00 0.00 C ATOM 355 O GLU A 23 0.117 -2.548 6.715 1.00 0.00 O ATOM 356 CB GLU A 23 -1.604 0.066 6.260 1.00 0.00 C ATOM 357 CG GLU A 23 -1.098 0.978 5.143 1.00 0.00 C ATOM 358 CD GLU A 23 -1.295 2.459 5.438 1.00 0.00 C ATOM 359 OE1 GLU A 23 -2.438 2.948 5.292 1.00 0.00 O ATOM 360 OE2 GLU A 23 -0.293 3.168 5.689 1.00 0.00 O ATOM 0 H GLU A 23 -3.758 -1.067 5.839 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.133 -1.469 4.807 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.581 0.403 6.607 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.930 0.110 7.115 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.038 0.785 4.979 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.615 0.727 4.217 1.00 0.00 H new ATOM 367 N LYS A 24 -1.906 -2.843 7.670 1.00 0.00 N ATOM 368 CA LYS A 24 -1.455 -3.876 8.599 1.00 0.00 C ATOM 369 C LYS A 24 -0.900 -5.041 7.786 1.00 0.00 C ATOM 370 O LYS A 24 0.295 -5.318 7.846 1.00 0.00 O ATOM 371 CB LYS A 24 -2.586 -4.292 9.566 1.00 0.00 C ATOM 372 CG LYS A 24 -2.087 -4.360 11.015 1.00 0.00 C ATOM 373 CD LYS A 24 -1.837 -2.958 11.591 1.00 0.00 C ATOM 374 CE LYS A 24 -0.922 -3.025 12.817 1.00 0.00 C ATOM 375 NZ LYS A 24 -1.590 -2.571 14.050 1.00 0.00 N ATOM 0 H LYS A 24 -2.883 -2.573 7.785 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.659 -3.493 9.238 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.407 -3.579 9.496 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.981 -5.264 9.270 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.821 -4.881 11.630 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.166 -4.941 11.057 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.385 -2.323 10.829 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.787 -2.499 11.866 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.576 -4.050 12.952 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.039 -2.412 12.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.927 -2.637 14.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.897 -1.584 13.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.418 -3.172 14.237 1.00 0.00 H new ATOM 389 N GLU A 25 -1.715 -5.635 6.918 1.00 0.00 N ATOM 390 CA GLU A 25 -1.331 -6.713 6.007 1.00 0.00 C ATOM 391 C GLU A 25 -0.553 -6.192 4.792 1.00 0.00 C ATOM 392 O GLU A 25 -0.630 -6.774 3.707 1.00 0.00 O ATOM 393 CB GLU A 25 -2.602 -7.459 5.582 1.00 0.00 C ATOM 394 CG GLU A 25 -3.193 -8.221 6.770 1.00 0.00 C ATOM 395 CD GLU A 25 -4.209 -9.254 6.315 1.00 0.00 C ATOM 396 OE1 GLU A 25 -3.786 -10.404 6.061 1.00 0.00 O ATOM 397 OE2 GLU A 25 -5.413 -8.915 6.231 1.00 0.00 O ATOM 0 H GLU A 25 -2.696 -5.371 6.825 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.656 -7.396 6.523 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -3.335 -6.751 5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.371 -8.154 4.774 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.393 -8.714 7.322 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.668 -7.519 7.455 1.00 0.00 H new ATOM 404 N PHE A 26 0.194 -5.101 4.940 1.00 0.00 N ATOM 405 CA PHE A 26 1.229 -4.672 4.004 1.00 0.00 C ATOM 406 C PHE A 26 2.559 -4.371 4.711 1.00 0.00 C ATOM 407 O PHE A 26 3.512 -3.927 4.064 1.00 0.00 O ATOM 408 CB PHE A 26 0.730 -3.472 3.194 1.00 0.00 C ATOM 409 CG PHE A 26 1.405 -3.321 1.846 1.00 0.00 C ATOM 410 CD1 PHE A 26 1.176 -4.280 0.841 1.00 0.00 C ATOM 411 CD2 PHE A 26 2.221 -2.208 1.576 1.00 0.00 C ATOM 412 CE1 PHE A 26 1.709 -4.096 -0.444 1.00 0.00 C ATOM 413 CE2 PHE A 26 2.775 -2.038 0.295 1.00 0.00 C ATOM 414 CZ PHE A 26 2.511 -2.976 -0.720 1.00 0.00 C ATOM 0 H PHE A 26 0.093 -4.473 5.737 1.00 0.00 H new ATOM 0 HA PHE A 26 1.432 -5.494 3.318 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.345 -3.569 3.043 1.00 0.00 H new ATOM 0 HB3 PHE A 26 0.889 -2.563 3.774 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.589 -5.160 1.060 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.422 -1.484 2.352 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.502 -4.816 -1.222 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.405 -1.185 0.090 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.924 -2.835 -1.708 1.00 0.00 H new ATOM 424 N HIS A 27 2.631 -4.572 6.032 1.00 0.00 N ATOM 425 CA HIS A 27 3.879 -4.527 6.766 1.00 0.00 C ATOM 426 C HIS A 27 4.687 -5.789 6.452 1.00 0.00 C ATOM 427 O HIS A 27 5.769 -5.710 5.878 1.00 0.00 O ATOM 428 CB HIS A 27 3.600 -4.373 8.264 1.00 0.00 C ATOM 429 CG HIS A 27 4.829 -4.014 9.036 1.00 0.00 C ATOM 430 ND1 HIS A 27 5.327 -2.752 9.244 1.00 0.00 N ATOM 431 CD2 HIS A 27 5.629 -4.901 9.683 1.00 0.00 C ATOM 432 CE1 HIS A 27 6.423 -2.886 10.009 1.00 0.00 C ATOM 433 NE2 HIS A 27 6.641 -4.176 10.311 1.00 0.00 N ATOM 0 H HIS A 27 1.817 -4.770 6.614 1.00 0.00 H new ATOM 0 HA HIS A 27 4.470 -3.663 6.461 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.842 -3.604 8.413 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.189 -5.305 8.652 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.504 -5.973 9.707 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.045 -2.066 10.337 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.396 -4.551 10.885 1.00 0.00 H new ATOM 441 N CYS A 28 4.141 -6.956 6.807 1.00 0.00 N ATOM 442 CA CYS A 28 4.858 -8.223 6.792 1.00 0.00 C ATOM 443 C CYS A 28 4.986 -8.843 5.403 1.00 0.00 C ATOM 444 O CYS A 28 5.846 -9.706 5.192 1.00 0.00 O ATOM 445 CB CYS A 28 4.078 -9.190 7.681 1.00 0.00 C ATOM 446 SG CYS A 28 4.262 -8.677 9.406 1.00 0.00 S ATOM 0 H CYS A 28 3.173 -7.042 7.117 1.00 0.00 H new ATOM 0 HA CYS A 28 5.873 -8.037 7.143 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.025 -9.195 7.399 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.448 -10.206 7.548 1.00 0.00 H new ATOM 0 HG CYS A 28 3.600 -9.491 10.174 1.00 0.00 H new ATOM 452 N LYS A 29 4.103 -8.474 4.477 1.00 0.00 N ATOM 453 CA LYS A 29 4.016 -9.042 3.145 1.00 0.00 C ATOM 454 C LYS A 29 3.935 -7.866 2.193 1.00 0.00 C ATOM 455 O LYS A 29 3.140 -6.954 2.404 1.00 0.00 O ATOM 456 CB LYS A 29 2.876 -10.075 3.084 1.00 0.00 C ATOM 457 CG LYS A 29 1.449 -9.523 3.223 1.00 0.00 C ATOM 458 CD LYS A 29 0.908 -8.979 1.892 1.00 0.00 C ATOM 459 CE LYS A 29 -0.465 -9.526 1.527 1.00 0.00 C ATOM 460 NZ LYS A 29 -1.518 -9.148 2.487 1.00 0.00 N ATOM 0 H LYS A 29 3.408 -7.747 4.645 1.00 0.00 H new ATOM 0 HA LYS A 29 4.885 -9.630 2.849 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.946 -10.606 2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.037 -10.809 3.873 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.790 -10.311 3.587 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.439 -8.729 3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.854 -7.892 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.611 -9.223 1.096 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.740 -9.165 0.536 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.411 -10.613 1.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.409 -8.981 1.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.652 -9.916 3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.237 -8.280 2.986 1.00 0.00 H new ATOM 474 N LYS A 30 4.827 -7.818 1.208 1.00 0.00 N ATOM 475 CA LYS A 30 5.163 -6.575 0.520 1.00 0.00 C ATOM 476 C LYS A 30 4.560 -6.576 -0.881 1.00 0.00 C ATOM 477 O LYS A 30 5.240 -6.222 -1.847 1.00 0.00 O ATOM 478 CB LYS A 30 6.694 -6.395 0.583 1.00 0.00 C ATOM 479 CG LYS A 30 7.129 -4.919 0.646 1.00 0.00 C ATOM 480 CD LYS A 30 6.765 -4.003 -0.540 1.00 0.00 C ATOM 481 CE LYS A 30 7.662 -4.126 -1.783 1.00 0.00 C ATOM 482 NZ LYS A 30 7.876 -5.513 -2.253 1.00 0.00 N ATOM 0 H LYS A 30 5.335 -8.634 0.866 1.00 0.00 H new ATOM 0 HA LYS A 30 4.727 -5.701 1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.079 -6.918 1.458 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.145 -6.863 -0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.699 -4.483 1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.212 -4.895 0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.737 -4.214 -0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.792 -2.969 -0.197 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.220 -3.546 -2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.631 -3.678 -1.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.267 -5.497 -3.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.543 -5.996 -1.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.969 -6.022 -2.256 1.00 0.00 H new ATOM 496 N TYR A 31 3.317 -7.014 -1.032 1.00 0.00 N ATOM 497 CA TYR A 31 2.620 -7.163 -2.305 1.00 0.00 C ATOM 498 C TYR A 31 1.192 -7.622 -1.986 1.00 0.00 C ATOM 499 O TYR A 31 0.807 -7.632 -0.819 1.00 0.00 O ATOM 500 CB TYR A 31 3.393 -8.126 -3.228 1.00 0.00 C ATOM 501 CG TYR A 31 3.966 -9.353 -2.538 1.00 0.00 C ATOM 502 CD1 TYR A 31 3.108 -10.366 -2.071 1.00 0.00 C ATOM 503 CD2 TYR A 31 5.356 -9.456 -2.313 1.00 0.00 C ATOM 504 CE1 TYR A 31 3.632 -11.483 -1.402 1.00 0.00 C ATOM 505 CE2 TYR A 31 5.887 -10.589 -1.671 1.00 0.00 C ATOM 506 CZ TYR A 31 5.023 -11.610 -1.220 1.00 0.00 C ATOM 507 OH TYR A 31 5.521 -12.703 -0.588 1.00 0.00 O ATOM 0 H TYR A 31 2.741 -7.287 -0.236 1.00 0.00 H new ATOM 0 HA TYR A 31 2.565 -6.224 -2.856 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.727 -8.454 -4.026 1.00 0.00 H new ATOM 0 HB3 TYR A 31 4.209 -7.578 -3.699 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.043 -10.284 -2.228 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.014 -8.662 -2.635 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.967 -12.247 -1.026 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.953 -10.678 -1.523 1.00 0.00 H new ATOM 0 HH TYR A 31 6.498 -12.639 -0.544 1.00 0.00 H new ATOM 517 N LEU A 32 0.387 -7.945 -3.002 1.00 0.00 N ATOM 518 CA LEU A 32 -0.901 -8.610 -2.828 1.00 0.00 C ATOM 519 C LEU A 32 -0.993 -9.663 -3.927 1.00 0.00 C ATOM 520 O LEU A 32 -1.261 -9.342 -5.086 1.00 0.00 O ATOM 521 CB LEU A 32 -2.079 -7.611 -2.872 1.00 0.00 C ATOM 522 CG LEU A 32 -2.316 -6.838 -1.557 1.00 0.00 C ATOM 523 CD1 LEU A 32 -3.261 -5.652 -1.771 1.00 0.00 C ATOM 524 CD2 LEU A 32 -2.930 -7.729 -0.473 1.00 0.00 C ATOM 0 H LEU A 32 0.616 -7.749 -3.976 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.968 -9.076 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.900 -6.893 -3.673 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.989 -8.154 -3.128 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.335 -6.488 -1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.407 -5.128 -0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.828 -4.969 -2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.221 -6.014 -2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.080 -7.146 0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.889 -8.115 -0.819 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.258 -8.561 -0.263 1.00 0.00 H new ATOM 536 N SER A 33 -0.645 -10.902 -3.607 1.00 0.00 N ATOM 537 CA SER A 33 -0.877 -12.079 -4.443 1.00 0.00 C ATOM 538 C SER A 33 -2.378 -12.383 -4.497 1.00 0.00 C ATOM 539 O SER A 33 -3.135 -11.791 -3.736 1.00 0.00 O ATOM 540 CB SER A 33 -0.105 -13.240 -3.827 1.00 0.00 C ATOM 541 OG SER A 33 1.260 -12.895 -3.661 1.00 0.00 O ATOM 0 H SER A 33 -0.177 -11.126 -2.729 1.00 0.00 H new ATOM 0 HA SER A 33 -0.536 -11.911 -5.464 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.540 -13.503 -2.863 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.189 -14.120 -4.465 1.00 0.00 H new ATOM 0 HG SER A 33 1.486 -12.904 -2.707 1.00 0.00 H new ATOM 547 N LEU A 34 -2.836 -13.278 -5.380 1.00 0.00 N ATOM 548 CA LEU A 34 -4.264 -13.419 -5.697 1.00 0.00 C ATOM 549 C LEU A 34 -5.092 -13.667 -4.426 1.00 0.00 C ATOM 550 O LEU A 34 -6.024 -12.916 -4.136 1.00 0.00 O ATOM 551 CB LEU A 34 -4.466 -14.532 -6.745 1.00 0.00 C ATOM 552 CG LEU A 34 -5.728 -14.447 -7.633 1.00 0.00 C ATOM 553 CD1 LEU A 34 -7.039 -14.221 -6.880 1.00 0.00 C ATOM 554 CD2 LEU A 34 -5.590 -13.364 -8.706 1.00 0.00 C ATOM 0 H LEU A 34 -2.233 -13.921 -5.892 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.623 -12.484 -6.128 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.594 -14.543 -7.398 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.485 -15.488 -6.222 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.789 -15.437 -8.086 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.864 -14.176 -7.591 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.205 -15.043 -6.183 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.984 -13.283 -6.328 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.496 -13.334 -9.311 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.440 -12.396 -8.228 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.736 -13.590 -9.344 1.00 0.00 H new ATOM 566 N THR A 35 -4.715 -14.671 -3.634 1.00 0.00 N ATOM 567 CA THR A 35 -5.400 -15.035 -2.398 1.00 0.00 C ATOM 568 C THR A 35 -5.379 -13.872 -1.398 1.00 0.00 C ATOM 569 O THR A 35 -6.388 -13.590 -0.749 1.00 0.00 O ATOM 570 CB THR A 35 -4.716 -16.285 -1.814 1.00 0.00 C ATOM 571 OG1 THR A 35 -4.483 -17.238 -2.838 1.00 0.00 O ATOM 572 CG2 THR A 35 -5.556 -16.943 -0.720 1.00 0.00 C ATOM 0 H THR A 35 -3.910 -15.263 -3.839 1.00 0.00 H new ATOM 0 HA THR A 35 -6.447 -15.256 -2.606 1.00 0.00 H new ATOM 0 HB THR A 35 -3.774 -15.955 -1.376 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.046 -18.028 -2.456 1.00 0.00 H new ATOM 0 HG21 THR A 35 -5.034 -17.820 -0.338 1.00 0.00 H new ATOM 0 HG22 THR A 35 -5.716 -16.234 0.092 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.519 -17.245 -1.133 1.00 0.00 H new ATOM 580 N GLU A 36 -4.251 -13.171 -1.290 1.00 0.00 N ATOM 581 CA GLU A 36 -4.076 -12.068 -0.360 1.00 0.00 C ATOM 582 C GLU A 36 -4.964 -10.894 -0.785 1.00 0.00 C ATOM 583 O GLU A 36 -5.499 -10.159 0.041 1.00 0.00 O ATOM 584 CB GLU A 36 -2.614 -11.612 -0.372 1.00 0.00 C ATOM 585 CG GLU A 36 -1.559 -12.686 -0.036 1.00 0.00 C ATOM 586 CD GLU A 36 -0.157 -12.306 -0.540 1.00 0.00 C ATOM 587 OE1 GLU A 36 0.068 -11.121 -0.872 1.00 0.00 O ATOM 588 OE2 GLU A 36 0.700 -13.205 -0.686 1.00 0.00 O ATOM 0 H GLU A 36 -3.424 -13.360 -1.856 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.352 -12.398 0.642 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.390 -11.210 -1.360 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.506 -10.792 0.338 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.526 -12.835 1.043 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.857 -13.636 -0.480 1.00 0.00 H new ATOM 595 N ARG A 37 -5.107 -10.697 -2.096 1.00 0.00 N ATOM 596 CA ARG A 37 -5.813 -9.584 -2.709 1.00 0.00 C ATOM 597 C ARG A 37 -7.318 -9.690 -2.453 1.00 0.00 C ATOM 598 O ARG A 37 -7.997 -8.661 -2.490 1.00 0.00 O ATOM 599 CB ARG A 37 -5.408 -9.545 -4.197 1.00 0.00 C ATOM 600 CG ARG A 37 -5.737 -8.255 -4.963 1.00 0.00 C ATOM 601 CD ARG A 37 -7.100 -8.296 -5.658 1.00 0.00 C ATOM 602 NE ARG A 37 -7.149 -9.312 -6.728 1.00 0.00 N ATOM 603 CZ ARG A 37 -8.167 -10.157 -6.962 1.00 0.00 C ATOM 604 NH1 ARG A 37 -9.307 -10.078 -6.287 1.00 0.00 N ATOM 605 NH2 ARG A 37 -8.052 -11.093 -7.898 1.00 0.00 N ATOM 0 H ARG A 37 -4.715 -11.339 -2.785 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.535 -8.628 -2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.334 -9.716 -4.263 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.895 -10.377 -4.705 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.715 -7.414 -4.271 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.962 -8.075 -5.708 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -7.875 -8.508 -4.922 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.321 -7.315 -6.080 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.339 -9.378 -7.344 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.427 -9.363 -5.570 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -10.064 -10.733 -6.485 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.191 -11.170 -8.439 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.825 -11.734 -8.075 1.00 0.00 H new ATOM 619 N SER A 38 -7.851 -10.878 -2.144 1.00 0.00 N ATOM 620 CA SER A 38 -9.243 -11.035 -1.748 1.00 0.00 C ATOM 621 C SER A 38 -9.425 -11.055 -0.217 1.00 0.00 C ATOM 622 O SER A 38 -10.572 -11.012 0.229 1.00 0.00 O ATOM 623 CB SER A 38 -9.883 -12.206 -2.520 1.00 0.00 C ATOM 624 OG SER A 38 -9.392 -13.492 -2.181 1.00 0.00 O ATOM 0 H SER A 38 -7.325 -11.752 -2.163 1.00 0.00 H new ATOM 0 HA SER A 38 -9.807 -10.149 -2.041 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.959 -12.189 -2.348 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.728 -12.045 -3.587 1.00 0.00 H new ATOM 0 HG SER A 38 -8.506 -13.406 -1.770 1.00 0.00 H new ATOM 630 N GLN A 39 -8.355 -11.049 0.598 1.00 0.00 N ATOM 631 CA GLN A 39 -8.471 -11.040 2.063 1.00 0.00 C ATOM 632 C GLN A 39 -9.208 -9.785 2.525 1.00 0.00 C ATOM 633 O GLN A 39 -10.270 -9.881 3.140 1.00 0.00 O ATOM 634 CB GLN A 39 -7.113 -11.126 2.772 1.00 0.00 C ATOM 635 CG GLN A 39 -6.502 -12.524 2.680 1.00 0.00 C ATOM 636 CD GLN A 39 -6.558 -13.308 3.990 1.00 0.00 C ATOM 637 OE1 GLN A 39 -5.532 -13.645 4.562 1.00 0.00 O ATOM 638 NE2 GLN A 39 -7.720 -13.673 4.494 1.00 0.00 N ATOM 0 H GLN A 39 -7.393 -11.050 0.260 1.00 0.00 H new ATOM 0 HA GLN A 39 -9.036 -11.932 2.336 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.428 -10.402 2.331 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.234 -10.852 3.820 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.024 -13.088 1.907 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.463 -12.436 2.364 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -8.586 -13.400 4.029 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.753 -14.228 5.349 1.00 0.00 H new ATOM 647 N ILE A 40 -8.646 -8.619 2.192 1.00 0.00 N ATOM 648 CA ILE A 40 -9.169 -7.307 2.556 1.00 0.00 C ATOM 649 C ILE A 40 -10.620 -7.199 2.101 1.00 0.00 C ATOM 650 O ILE A 40 -11.479 -6.844 2.899 1.00 0.00 O ATOM 651 CB ILE A 40 -8.233 -6.214 1.977 1.00 0.00 C ATOM 652 CG1 ILE A 40 -6.927 -6.114 2.818 1.00 0.00 C ATOM 653 CG2 ILE A 40 -8.882 -4.824 1.834 1.00 0.00 C ATOM 654 CD1 ILE A 40 -5.691 -6.527 2.011 1.00 0.00 C ATOM 0 H ILE A 40 -7.787 -8.565 1.644 1.00 0.00 H new ATOM 0 HA ILE A 40 -9.181 -7.162 3.636 1.00 0.00 H new ATOM 0 HB ILE A 40 -8.003 -6.538 0.962 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.802 -5.091 3.174 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -7.014 -6.750 3.699 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.155 -4.124 1.422 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -9.741 -4.890 1.166 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.210 -4.473 2.813 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.803 -6.442 2.637 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -5.802 -7.559 1.677 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.588 -5.874 1.144 1.00 0.00 H new ATOM 666 N ALA A 41 -10.911 -7.509 0.835 1.00 0.00 N ATOM 667 CA ALA A 41 -12.245 -7.313 0.283 1.00 0.00 C ATOM 668 C ALA A 41 -13.321 -8.143 1.016 1.00 0.00 C ATOM 669 O ALA A 41 -14.488 -7.745 1.028 1.00 0.00 O ATOM 670 CB ALA A 41 -12.196 -7.618 -1.218 1.00 0.00 C ATOM 0 H ALA A 41 -10.236 -7.897 0.176 1.00 0.00 H new ATOM 0 HA ALA A 41 -12.544 -6.275 0.433 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.187 -7.477 -1.650 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -11.489 -6.945 -1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.878 -8.649 -1.370 1.00 0.00 H new ATOM 676 N HIS A 42 -12.946 -9.263 1.646 1.00 0.00 N ATOM 677 CA HIS A 42 -13.844 -10.115 2.424 1.00 0.00 C ATOM 678 C HIS A 42 -14.140 -9.542 3.825 1.00 0.00 C ATOM 679 O HIS A 42 -15.026 -10.068 4.497 1.00 0.00 O ATOM 680 CB HIS A 42 -13.229 -11.529 2.489 1.00 0.00 C ATOM 681 CG HIS A 42 -14.016 -12.599 3.220 1.00 0.00 C ATOM 682 ND1 HIS A 42 -13.964 -12.865 4.574 1.00 0.00 N ATOM 683 CD2 HIS A 42 -14.833 -13.543 2.651 1.00 0.00 C ATOM 684 CE1 HIS A 42 -14.744 -13.928 4.814 1.00 0.00 C ATOM 685 NE2 HIS A 42 -15.310 -14.376 3.676 1.00 0.00 N ATOM 0 H HIS A 42 -11.986 -9.607 1.626 1.00 0.00 H new ATOM 0 HA HIS A 42 -14.814 -10.160 1.929 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -13.063 -11.871 1.468 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -12.250 -11.449 2.961 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -15.068 -13.630 1.600 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -14.898 -14.367 5.789 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -15.954 -15.161 3.579 1.00 0.00 H new ATOM 693 N ALA A 43 -13.452 -8.485 4.281 1.00 0.00 N ATOM 694 CA ALA A 43 -13.451 -8.030 5.673 1.00 0.00 C ATOM 695 C ALA A 43 -13.431 -6.499 5.801 1.00 0.00 C ATOM 696 O ALA A 43 -13.454 -5.964 6.912 1.00 0.00 O ATOM 697 CB ALA A 43 -12.232 -8.639 6.378 1.00 0.00 C ATOM 0 H ALA A 43 -12.867 -7.911 3.674 1.00 0.00 H new ATOM 0 HA ALA A 43 -14.378 -8.362 6.141 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.212 -8.312 7.418 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.296 -9.726 6.341 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.321 -8.311 5.877 1.00 0.00 H new ATOM 703 N LEU A 44 -13.364 -5.787 4.679 1.00 0.00 N ATOM 704 CA LEU A 44 -13.364 -4.359 4.502 1.00 0.00 C ATOM 705 C LEU A 44 -14.075 -4.143 3.180 1.00 0.00 C ATOM 706 O LEU A 44 -13.610 -4.561 2.118 1.00 0.00 O ATOM 707 CB LEU A 44 -11.955 -3.780 4.395 1.00 0.00 C ATOM 708 CG LEU A 44 -11.209 -3.570 5.717 1.00 0.00 C ATOM 709 CD1 LEU A 44 -9.776 -3.229 5.307 1.00 0.00 C ATOM 710 CD2 LEU A 44 -11.835 -2.456 6.572 1.00 0.00 C ATOM 0 H LEU A 44 -13.302 -6.262 3.778 1.00 0.00 H new ATOM 0 HA LEU A 44 -13.836 -3.869 5.354 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -11.359 -4.442 3.767 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -12.016 -2.821 3.880 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.256 -4.458 6.347 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.172 -3.063 6.199 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.356 -4.055 4.733 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.777 -2.326 4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.270 -2.347 7.498 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -11.812 -1.517 6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -12.868 -2.714 6.806 1.00 0.00 H new ATOM 722 N LYS A 45 -15.218 -3.492 3.296 1.00 0.00 N ATOM 723 CA LYS A 45 -16.173 -3.008 2.295 1.00 0.00 C ATOM 724 C LYS A 45 -15.573 -2.030 1.261 1.00 0.00 C ATOM 725 O LYS A 45 -16.247 -1.082 0.846 1.00 0.00 O ATOM 726 CB LYS A 45 -17.386 -2.367 3.010 1.00 0.00 C ATOM 727 CG LYS A 45 -17.887 -3.033 4.307 1.00 0.00 C ATOM 728 CD LYS A 45 -17.317 -2.429 5.610 1.00 0.00 C ATOM 729 CE LYS A 45 -17.783 -0.981 5.814 1.00 0.00 C ATOM 730 NZ LYS A 45 -17.294 -0.391 7.071 1.00 0.00 N ATOM 0 H LYS A 45 -15.552 -3.253 4.230 1.00 0.00 H new ATOM 0 HA LYS A 45 -16.484 -3.879 1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -17.131 -1.333 3.241 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -18.216 -2.341 2.304 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -18.974 -2.964 4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -17.635 -4.093 4.275 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -17.630 -3.035 6.460 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -16.228 -2.460 5.580 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -17.440 -0.373 4.976 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -18.873 -0.951 5.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -17.640 0.586 7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -17.642 -0.951 7.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -16.254 -0.391 7.073 1.00 0.00 H new ATOM 744 N LEU A 46 -14.304 -2.201 0.896 1.00 0.00 N ATOM 745 CA LEU A 46 -13.562 -1.492 -0.142 1.00 0.00 C ATOM 746 C LEU A 46 -14.146 -1.734 -1.544 1.00 0.00 C ATOM 747 O LEU A 46 -15.132 -2.458 -1.726 1.00 0.00 O ATOM 748 CB LEU A 46 -12.077 -1.935 -0.093 1.00 0.00 C ATOM 749 CG LEU A 46 -11.138 -0.856 0.463 1.00 0.00 C ATOM 750 CD1 LEU A 46 -11.073 -0.958 1.977 1.00 0.00 C ATOM 751 CD2 LEU A 46 -9.728 -1.023 -0.105 1.00 0.00 C ATOM 0 H LEU A 46 -13.720 -2.898 1.358 1.00 0.00 H new ATOM 0 HA LEU A 46 -13.642 -0.423 0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -11.993 -2.831 0.522 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.753 -2.206 -1.098 1.00 0.00 H new ATOM 0 HG LEU A 46 -11.529 0.119 0.171 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -10.405 -0.189 2.365 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.070 -0.817 2.394 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -10.698 -1.941 2.260 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.078 -0.248 0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.339 -2.004 0.169 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.761 -0.936 -1.191 1.00 0.00 H new ATOM 763 N SER A 47 -13.513 -1.124 -2.551 1.00 0.00 N ATOM 764 CA SER A 47 -13.779 -1.339 -3.962 1.00 0.00 C ATOM 765 C SER A 47 -12.749 -2.321 -4.530 1.00 0.00 C ATOM 766 O SER A 47 -11.586 -1.941 -4.678 1.00 0.00 O ATOM 767 CB SER A 47 -13.662 0.017 -4.660 1.00 0.00 C ATOM 768 OG SER A 47 -14.658 0.906 -4.190 1.00 0.00 O ATOM 0 H SER A 47 -12.773 -0.441 -2.390 1.00 0.00 H new ATOM 0 HA SER A 47 -14.773 -1.759 -4.116 1.00 0.00 H new ATOM 0 HB2 SER A 47 -12.674 0.441 -4.480 1.00 0.00 H new ATOM 0 HB3 SER A 47 -13.762 -0.113 -5.738 1.00 0.00 H new ATOM 0 HG SER A 47 -14.568 1.769 -4.646 1.00 0.00 H new ATOM 774 N GLU A 48 -13.155 -3.544 -4.893 1.00 0.00 N ATOM 775 CA GLU A 48 -12.260 -4.600 -5.396 1.00 0.00 C ATOM 776 C GLU A 48 -11.495 -4.185 -6.654 1.00 0.00 C ATOM 777 O GLU A 48 -10.424 -4.724 -6.940 1.00 0.00 O ATOM 778 CB GLU A 48 -13.069 -5.855 -5.744 1.00 0.00 C ATOM 779 CG GLU A 48 -13.459 -6.676 -4.513 1.00 0.00 C ATOM 780 CD GLU A 48 -14.919 -7.081 -4.607 1.00 0.00 C ATOM 781 OE1 GLU A 48 -15.765 -6.259 -4.190 1.00 0.00 O ATOM 782 OE2 GLU A 48 -15.221 -8.162 -5.158 1.00 0.00 O ATOM 0 H GLU A 48 -14.131 -3.835 -4.846 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.543 -4.791 -4.597 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -13.972 -5.561 -6.279 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -12.486 -6.480 -6.421 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.830 -7.563 -4.442 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -13.291 -6.093 -3.607 1.00 0.00 H new ATOM 789 N VAL A 49 -12.040 -3.260 -7.445 1.00 0.00 N ATOM 790 CA VAL A 49 -11.349 -2.712 -8.606 1.00 0.00 C ATOM 791 C VAL A 49 -10.061 -2.034 -8.142 1.00 0.00 C ATOM 792 O VAL A 49 -9.006 -2.248 -8.729 1.00 0.00 O ATOM 793 CB VAL A 49 -12.281 -1.737 -9.353 1.00 0.00 C ATOM 794 CG1 VAL A 49 -11.565 -1.100 -10.548 1.00 0.00 C ATOM 795 CG2 VAL A 49 -13.540 -2.460 -9.853 1.00 0.00 C ATOM 0 H VAL A 49 -12.972 -2.872 -7.297 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.082 -3.506 -9.304 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.567 -0.957 -8.648 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -12.245 -0.417 -11.057 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -10.692 -0.549 -10.198 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.248 -1.880 -11.240 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -14.182 -1.752 -10.377 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -13.253 -3.262 -10.533 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -14.080 -2.880 -9.004 1.00 0.00 H new ATOM 805 N GLN A 50 -10.153 -1.226 -7.089 1.00 0.00 N ATOM 806 CA GLN A 50 -9.106 -0.346 -6.618 1.00 0.00 C ATOM 807 C GLN A 50 -7.951 -1.133 -6.008 1.00 0.00 C ATOM 808 O GLN A 50 -6.793 -0.763 -6.209 1.00 0.00 O ATOM 809 CB GLN A 50 -9.726 0.593 -5.582 1.00 0.00 C ATOM 810 CG GLN A 50 -9.248 2.042 -5.691 1.00 0.00 C ATOM 811 CD GLN A 50 -7.739 2.276 -5.680 1.00 0.00 C ATOM 812 OE1 GLN A 50 -7.151 2.673 -6.681 1.00 0.00 O ATOM 813 NE2 GLN A 50 -7.086 2.114 -4.545 1.00 0.00 N ATOM 0 H GLN A 50 -10.999 -1.170 -6.522 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.693 0.221 -7.453 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -10.811 0.570 -5.689 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.496 0.219 -4.584 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -9.650 2.463 -6.613 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -9.684 2.606 -4.867 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.579 1.784 -3.716 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.088 2.319 -4.497 1.00 0.00 H new ATOM 822 N VAL A 51 -8.243 -2.229 -5.293 1.00 0.00 N ATOM 823 CA VAL A 51 -7.213 -3.037 -4.648 1.00 0.00 C ATOM 824 C VAL A 51 -6.182 -3.504 -5.693 1.00 0.00 C ATOM 825 O VAL A 51 -4.986 -3.542 -5.411 1.00 0.00 O ATOM 826 CB VAL A 51 -7.868 -4.205 -3.871 1.00 0.00 C ATOM 827 CG1 VAL A 51 -6.848 -4.886 -2.949 1.00 0.00 C ATOM 828 CG2 VAL A 51 -9.052 -3.743 -2.997 1.00 0.00 C ATOM 0 H VAL A 51 -9.192 -2.573 -5.150 1.00 0.00 H new ATOM 0 HA VAL A 51 -6.669 -2.440 -3.916 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.232 -4.899 -4.628 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.331 -5.703 -2.413 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -6.024 -5.279 -3.545 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.463 -4.160 -2.233 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -9.475 -4.601 -2.474 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.703 -3.010 -2.269 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -9.816 -3.291 -3.629 1.00 0.00 H new ATOM 838 N LYS A 52 -6.626 -3.743 -6.934 1.00 0.00 N ATOM 839 CA LYS A 52 -5.826 -4.145 -8.094 1.00 0.00 C ATOM 840 C LYS A 52 -4.676 -3.180 -8.421 1.00 0.00 C ATOM 841 O LYS A 52 -3.718 -3.583 -9.077 1.00 0.00 O ATOM 842 CB LYS A 52 -6.795 -4.276 -9.284 1.00 0.00 C ATOM 843 CG LYS A 52 -6.392 -5.294 -10.357 1.00 0.00 C ATOM 844 CD LYS A 52 -7.334 -5.229 -11.575 1.00 0.00 C ATOM 845 CE LYS A 52 -8.830 -5.368 -11.247 1.00 0.00 C ATOM 846 NZ LYS A 52 -9.199 -6.702 -10.723 1.00 0.00 N ATOM 0 H LYS A 52 -7.615 -3.655 -7.167 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.332 -5.091 -7.870 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -7.778 -4.549 -8.901 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.897 -3.299 -9.756 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -5.368 -5.102 -10.677 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -6.411 -6.298 -9.934 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -7.176 -4.280 -12.087 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.056 -6.018 -12.273 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.105 -4.610 -10.514 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.411 -5.167 -12.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.219 -6.726 -10.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.967 -7.429 -11.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.670 -6.889 -9.847 1.00 0.00 H new ATOM 860 N ILE A 53 -4.746 -1.916 -7.999 1.00 0.00 N ATOM 861 CA ILE A 53 -3.746 -0.897 -8.322 1.00 0.00 C ATOM 862 C ILE A 53 -2.958 -0.508 -7.068 1.00 0.00 C ATOM 863 O ILE A 53 -1.805 -0.087 -7.168 1.00 0.00 O ATOM 864 CB ILE A 53 -4.427 0.332 -8.950 1.00 0.00 C ATOM 865 CG1 ILE A 53 -5.401 -0.020 -10.106 1.00 0.00 C ATOM 866 CG2 ILE A 53 -3.390 1.318 -9.510 1.00 0.00 C ATOM 867 CD1 ILE A 53 -6.859 0.033 -9.657 1.00 0.00 C ATOM 0 H ILE A 53 -5.507 -1.567 -7.417 1.00 0.00 H new ATOM 0 HA ILE A 53 -3.044 -1.307 -9.048 1.00 0.00 H new ATOM 0 HB ILE A 53 -4.997 0.778 -8.135 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -5.250 0.675 -10.932 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.173 -1.017 -10.482 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -3.902 2.175 -9.947 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.738 1.656 -8.705 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -2.794 0.823 -10.276 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.507 -0.220 -10.496 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -7.017 -0.681 -8.848 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.095 1.037 -9.306 1.00 0.00 H new ATOM 879 N TRP A 54 -3.536 -0.668 -5.877 1.00 0.00 N ATOM 880 CA TRP A 54 -2.952 -0.173 -4.636 1.00 0.00 C ATOM 881 C TRP A 54 -1.555 -0.748 -4.385 1.00 0.00 C ATOM 882 O TRP A 54 -0.643 -0.028 -3.958 1.00 0.00 O ATOM 883 CB TRP A 54 -3.941 -0.470 -3.506 1.00 0.00 C ATOM 884 CG TRP A 54 -3.613 0.103 -2.162 1.00 0.00 C ATOM 885 CD1 TRP A 54 -4.116 1.247 -1.643 1.00 0.00 C ATOM 886 CD2 TRP A 54 -2.794 -0.485 -1.109 1.00 0.00 C ATOM 887 NE1 TRP A 54 -3.668 1.408 -0.345 1.00 0.00 N ATOM 888 CE2 TRP A 54 -2.860 0.359 0.038 1.00 0.00 C ATOM 889 CE3 TRP A 54 -2.057 -1.680 -0.987 1.00 0.00 C ATOM 890 CZ2 TRP A 54 -2.226 0.030 1.243 1.00 0.00 C ATOM 891 CZ3 TRP A 54 -1.438 -2.027 0.227 1.00 0.00 C ATOM 892 CH2 TRP A 54 -1.521 -1.178 1.344 1.00 0.00 C ATOM 0 H TRP A 54 -4.427 -1.148 -5.749 1.00 0.00 H new ATOM 0 HA TRP A 54 -2.793 0.904 -4.696 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -4.921 -0.099 -3.805 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -4.027 -1.552 -3.404 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.769 1.931 -2.164 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -3.905 2.200 0.252 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -1.966 -2.339 -1.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -2.280 0.701 2.087 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.893 -2.956 0.302 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.045 -1.454 2.273 1.00 0.00 H new ATOM 903 N PHE A 55 -1.355 -2.024 -4.730 1.00 0.00 N ATOM 904 CA PHE A 55 -0.032 -2.652 -4.631 1.00 0.00 C ATOM 905 C PHE A 55 0.836 -2.320 -5.850 1.00 0.00 C ATOM 906 O PHE A 55 2.064 -2.284 -5.737 1.00 0.00 O ATOM 907 CB PHE A 55 -0.145 -4.172 -4.469 1.00 0.00 C ATOM 908 CG PHE A 55 -0.869 -4.847 -5.612 1.00 0.00 C ATOM 909 CD1 PHE A 55 -0.190 -5.170 -6.804 1.00 0.00 C ATOM 910 CD2 PHE A 55 -2.250 -5.081 -5.511 1.00 0.00 C ATOM 911 CE1 PHE A 55 -0.910 -5.662 -7.903 1.00 0.00 C ATOM 912 CE2 PHE A 55 -2.947 -5.649 -6.581 1.00 0.00 C ATOM 913 CZ PHE A 55 -2.287 -5.907 -7.790 1.00 0.00 C ATOM 0 H PHE A 55 -2.089 -2.641 -5.079 1.00 0.00 H new ATOM 0 HA PHE A 55 0.448 -2.244 -3.742 1.00 0.00 H new ATOM 0 HB2 PHE A 55 0.855 -4.596 -4.382 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -0.667 -4.393 -3.538 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.880 -5.039 -6.871 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -2.775 -4.821 -4.604 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.404 -5.853 -8.838 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.995 -5.889 -6.476 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.838 -6.294 -8.634 1.00 0.00 H new ATOM 923 N GLN A 56 0.224 -2.093 -7.018 1.00 0.00 N ATOM 924 CA GLN A 56 0.874 -1.717 -8.264 1.00 0.00 C ATOM 925 C GLN A 56 1.648 -0.408 -8.081 1.00 0.00 C ATOM 926 O GLN A 56 2.764 -0.252 -8.579 1.00 0.00 O ATOM 927 CB GLN A 56 -0.219 -1.608 -9.334 1.00 0.00 C ATOM 928 CG GLN A 56 0.198 -2.161 -10.697 1.00 0.00 C ATOM 929 CD GLN A 56 -0.992 -2.170 -11.651 1.00 0.00 C ATOM 930 OE1 GLN A 56 -0.965 -1.533 -12.701 1.00 0.00 O ATOM 931 NE2 GLN A 56 -2.069 -2.852 -11.302 1.00 0.00 N ATOM 0 H GLN A 56 -0.788 -2.172 -7.117 1.00 0.00 H new ATOM 0 HA GLN A 56 1.605 -2.463 -8.575 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.105 -2.142 -8.991 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -0.501 -0.561 -9.447 1.00 0.00 H new ATOM 0 HG2 GLN A 56 1.002 -1.554 -11.113 1.00 0.00 H new ATOM 0 HG3 GLN A 56 0.589 -3.172 -10.583 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.079 -3.377 -10.428 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -2.890 -2.853 -11.907 1.00 0.00 H new ATOM 940 N ASN A 57 1.111 0.507 -7.271 1.00 0.00 N ATOM 941 CA ASN A 57 1.782 1.754 -6.926 1.00 0.00 C ATOM 942 C ASN A 57 3.174 1.473 -6.335 1.00 0.00 C ATOM 943 O ASN A 57 4.154 2.108 -6.737 1.00 0.00 O ATOM 944 CB ASN A 57 0.932 2.587 -5.950 1.00 0.00 C ATOM 945 CG ASN A 57 -0.501 2.897 -6.389 1.00 0.00 C ATOM 946 OD1 ASN A 57 -1.419 2.816 -5.579 1.00 0.00 O ATOM 947 ND2 ASN A 57 -0.762 3.257 -7.638 1.00 0.00 N ATOM 0 H ASN A 57 0.195 0.400 -6.836 1.00 0.00 H new ATOM 0 HA ASN A 57 1.908 2.335 -7.840 1.00 0.00 H new ATOM 0 HB2 ASN A 57 0.891 2.059 -4.997 1.00 0.00 H new ATOM 0 HB3 ASN A 57 1.446 3.531 -5.770 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -1.720 3.464 -7.919 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -0.005 3.327 -8.318 1.00 0.00 H new ATOM 954 N ARG A 58 3.292 0.473 -5.447 1.00 0.00 N ATOM 955 CA ARG A 58 4.539 0.074 -4.775 1.00 0.00 C ATOM 956 C ARG A 58 5.583 -0.530 -5.732 1.00 0.00 C ATOM 957 O ARG A 58 6.695 -0.805 -5.283 1.00 0.00 O ATOM 958 CB ARG A 58 4.233 -0.920 -3.624 1.00 0.00 C ATOM 959 CG ARG A 58 4.942 -0.711 -2.265 1.00 0.00 C ATOM 960 CD ARG A 58 6.385 -0.185 -2.296 1.00 0.00 C ATOM 961 NE ARG A 58 6.997 -0.114 -0.957 1.00 0.00 N ATOM 962 CZ ARG A 58 6.827 0.831 -0.024 1.00 0.00 C ATOM 963 NH1 ARG A 58 5.925 1.803 -0.165 1.00 0.00 N ATOM 964 NH2 ARG A 58 7.589 0.785 1.059 1.00 0.00 N ATOM 0 H ARG A 58 2.495 -0.099 -5.168 1.00 0.00 H new ATOM 0 HA ARG A 58 4.978 0.987 -4.372 1.00 0.00 H new ATOM 0 HB2 ARG A 58 3.158 -0.900 -3.444 1.00 0.00 H new ATOM 0 HB3 ARG A 58 4.478 -1.922 -3.976 1.00 0.00 H new ATOM 0 HG2 ARG A 58 4.343 -0.017 -1.675 1.00 0.00 H new ATOM 0 HG3 ARG A 58 4.942 -1.663 -1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 58 6.989 -0.832 -2.932 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.396 0.807 -2.748 1.00 0.00 H new ATOM 0 HE ARG A 58 7.627 -0.878 -0.711 1.00 0.00 H new ATOM 0 HH11 ARG A 58 5.342 1.840 -1.001 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.818 2.509 0.563 1.00 0.00 H new ATOM 0 HH21 ARG A 58 8.282 0.044 1.164 1.00 0.00 H new ATOM 0 HH22 ARG A 58 7.483 1.491 1.788 1.00 0.00 H new