USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 452 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 51 ASN : amide:sc= 0 X(o=-0.59,f=-0.69) USER MOD Set 1.2: A 54 MET CE :methyl -166:sc= 0 (180deg=0) USER MOD Set 1.3: A 55 LYS NZ :NH3+ -117:sc= -0.592 (180deg=-2.22!) USER MOD Set 2.1: A 41 THR OG1 : rot 180:sc= -0.143 USER MOD Set 2.2: A 44 GLN : amide:sc=-0.00921 X(o=-0.15,f=0.12) USER MOD Single : A 9 THR OG1 : rot 100:sc= 0.445 USER MOD Single : A 11 TYR OH : rot -81:sc= 1.21 USER MOD Single : A 12 GLN : amide:sc= 0.00141 K(o=0.0014,f=-0.61) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0101 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -0.226 X(o=-0.23,f=-0.48) USER MOD Single : A 23 ASN :FLIP amide:sc= -1.23 F(o=-3!,f=-1.2) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0221 USER MOD Single : A 36 HIS : no HD1:sc= -0.0375 X(o=-0.037,f=0.0022) USER MOD Single : A 39 SER OG : rot 81:sc= 0.649 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -11.205 -1.607 3.267 1.00 1.38 N ATOM 172 CA THR A 9 -12.234 -0.644 2.893 1.00 1.34 C ATOM 173 C THR A 9 -11.996 -0.212 1.444 1.00 1.04 C ATOM 174 O THR A 9 -10.861 -0.243 0.965 1.00 0.90 O ATOM 175 CB THR A 9 -12.282 0.549 3.872 1.00 1.42 C ATOM 176 OG1 THR A 9 -11.372 1.571 3.519 1.00 2.49 O ATOM 177 CG2 THR A 9 -12.011 0.111 5.318 1.00 2.04 C ATOM 0 HA THR A 9 -13.217 -1.111 2.959 1.00 1.34 H new ATOM 0 HB THR A 9 -13.294 0.947 3.803 1.00 1.42 H new ATOM 0 HG1 THR A 9 -11.850 2.287 3.051 1.00 2.49 H new ATOM 0 HG21 THR A 9 -12.054 0.979 5.975 1.00 2.04 H new ATOM 0 HG22 THR A 9 -12.764 -0.614 5.626 1.00 2.04 H new ATOM 0 HG23 THR A 9 -11.022 -0.344 5.381 1.00 2.04 H new ATOM 185 N ARG A 10 -13.056 0.191 0.737 1.00 1.00 N ATOM 186 CA ARG A 10 -12.907 0.674 -0.630 1.00 0.83 C ATOM 187 C ARG A 10 -11.924 1.851 -0.645 1.00 0.65 C ATOM 188 O ARG A 10 -11.017 1.911 -1.475 1.00 0.60 O ATOM 189 CB ARG A 10 -14.269 1.093 -1.222 1.00 0.80 C ATOM 190 CG ARG A 10 -14.592 0.443 -2.577 1.00 1.33 C ATOM 191 CD ARG A 10 -13.405 0.445 -3.553 1.00 2.00 C ATOM 192 NE ARG A 10 -13.806 0.738 -4.940 1.00 2.76 N ATOM 193 CZ ARG A 10 -13.028 0.549 -6.021 1.00 4.02 C ATOM 194 NH1 ARG A 10 -11.841 -0.055 -5.899 1.00 4.83 N ATOM 195 NH2 ARG A 10 -13.436 0.976 -7.222 1.00 5.07 N ATOM 0 H ARG A 10 -14.014 0.191 1.087 1.00 1.00 H new ATOM 0 HA ARG A 10 -12.515 -0.132 -1.250 1.00 0.83 H new ATOM 0 HB2 ARG A 10 -15.056 0.837 -0.512 1.00 0.80 H new ATOM 0 HB3 ARG A 10 -14.284 2.177 -1.338 1.00 0.80 H new ATOM 0 HG2 ARG A 10 -14.915 -0.585 -2.411 1.00 1.33 H new ATOM 0 HG3 ARG A 10 -15.430 0.970 -3.034 1.00 1.33 H new ATOM 0 HD2 ARG A 10 -12.674 1.185 -3.227 1.00 2.00 H new ATOM 0 HD3 ARG A 10 -12.912 -0.526 -3.520 1.00 2.00 H new ATOM 0 HE ARG A 10 -14.743 1.112 -5.092 1.00 2.76 H new ATOM 0 HH11 ARG A 10 -11.523 -0.374 -4.984 1.00 4.83 H new ATOM 0 HH12 ARG A 10 -11.254 -0.197 -6.721 1.00 4.83 H new ATOM 0 HH21 ARG A 10 -14.337 1.445 -7.318 1.00 5.07 H new ATOM 0 HH22 ARG A 10 -12.846 0.833 -8.042 1.00 5.07 H new ATOM 209 N TYR A 11 -12.131 2.789 0.286 1.00 0.61 N ATOM 210 CA TYR A 11 -11.361 4.018 0.379 1.00 0.52 C ATOM 211 C TYR A 11 -9.898 3.657 0.591 1.00 0.47 C ATOM 212 O TYR A 11 -9.050 4.090 -0.176 1.00 0.43 O ATOM 213 CB TYR A 11 -11.934 4.885 1.510 1.00 0.68 C ATOM 214 CG TYR A 11 -11.232 6.206 1.774 1.00 0.83 C ATOM 215 CD1 TYR A 11 -10.824 7.028 0.702 1.00 2.04 C ATOM 216 CD2 TYR A 11 -11.137 6.694 3.092 1.00 1.52 C ATOM 217 CE1 TYR A 11 -10.208 8.266 0.955 1.00 2.26 C ATOM 218 CE2 TYR A 11 -10.527 7.936 3.344 1.00 1.54 C ATOM 219 CZ TYR A 11 -9.991 8.679 2.280 1.00 1.26 C ATOM 220 OH TYR A 11 -9.072 9.652 2.532 1.00 1.38 O ATOM 0 H TYR A 11 -12.851 2.707 1.004 1.00 0.61 H new ATOM 0 HA TYR A 11 -11.427 4.604 -0.538 1.00 0.52 H new ATOM 0 HB2 TYR A 11 -12.980 5.094 1.283 1.00 0.68 H new ATOM 0 HB3 TYR A 11 -11.918 4.300 2.430 1.00 0.68 H new ATOM 0 HD1 TYR A 11 -10.985 6.705 -0.316 1.00 2.04 H new ATOM 0 HD2 TYR A 11 -11.534 6.113 3.911 1.00 1.52 H new ATOM 0 HE1 TYR A 11 -9.903 8.897 0.134 1.00 2.26 H new ATOM 0 HE2 TYR A 11 -10.471 8.317 4.353 1.00 1.54 H new ATOM 0 HH TYR A 11 -8.174 9.259 2.543 1.00 1.38 H new ATOM 230 N GLN A 12 -9.630 2.773 1.553 1.00 0.54 N ATOM 231 CA GLN A 12 -8.312 2.212 1.783 1.00 0.47 C ATOM 232 C GLN A 12 -7.685 1.703 0.481 1.00 0.42 C ATOM 233 O GLN A 12 -6.552 2.065 0.167 1.00 0.37 O ATOM 234 CB GLN A 12 -8.457 1.135 2.856 1.00 0.60 C ATOM 235 CG GLN A 12 -7.227 0.264 3.062 1.00 0.59 C ATOM 236 CD GLN A 12 -7.409 -0.539 4.345 1.00 0.93 C ATOM 237 OE1 GLN A 12 -7.728 -1.721 4.293 1.00 1.93 O ATOM 238 NE2 GLN A 12 -7.234 0.097 5.499 1.00 2.17 N ATOM 0 H GLN A 12 -10.338 2.426 2.200 1.00 0.54 H new ATOM 0 HA GLN A 12 -7.618 2.972 2.140 1.00 0.47 H new ATOM 0 HB2 GLN A 12 -8.705 1.617 3.802 1.00 0.60 H new ATOM 0 HB3 GLN A 12 -9.298 0.493 2.594 1.00 0.60 H new ATOM 0 HG2 GLN A 12 -7.091 -0.406 2.213 1.00 0.59 H new ATOM 0 HG3 GLN A 12 -6.332 0.883 3.127 1.00 0.59 H new ATOM 0 HE21 GLN A 12 -6.968 1.082 5.503 1.00 2.17 H new ATOM 0 HE22 GLN A 12 -7.365 -0.400 6.380 1.00 2.17 H new ATOM 247 N THR A 13 -8.396 0.875 -0.292 1.00 0.52 N ATOM 248 CA THR A 13 -7.834 0.378 -1.544 1.00 0.54 C ATOM 249 C THR A 13 -7.547 1.524 -2.526 1.00 0.51 C ATOM 250 O THR A 13 -6.494 1.544 -3.160 1.00 0.55 O ATOM 251 CB THR A 13 -8.732 -0.696 -2.183 1.00 0.65 C ATOM 252 OG1 THR A 13 -9.615 -1.288 -1.253 1.00 1.51 O ATOM 253 CG2 THR A 13 -7.872 -1.810 -2.782 1.00 1.29 C ATOM 0 H THR A 13 -9.337 0.544 -0.078 1.00 0.52 H new ATOM 0 HA THR A 13 -6.882 -0.095 -1.304 1.00 0.54 H new ATOM 0 HB THR A 13 -9.318 -0.190 -2.950 1.00 0.65 H new ATOM 0 HG1 THR A 13 -10.164 -1.961 -1.706 1.00 1.51 H new ATOM 0 HG21 THR A 13 -8.517 -2.565 -3.232 1.00 1.29 H new ATOM 0 HG22 THR A 13 -7.215 -1.392 -3.545 1.00 1.29 H new ATOM 0 HG23 THR A 13 -7.270 -2.268 -1.997 1.00 1.29 H new ATOM 261 N LEU A 14 -8.477 2.478 -2.661 1.00 0.51 N ATOM 262 CA LEU A 14 -8.287 3.654 -3.509 1.00 0.58 C ATOM 263 C LEU A 14 -7.032 4.422 -3.103 1.00 0.57 C ATOM 264 O LEU A 14 -6.186 4.710 -3.946 1.00 0.62 O ATOM 265 CB LEU A 14 -9.511 4.584 -3.434 1.00 0.65 C ATOM 266 CG LEU A 14 -10.444 4.428 -4.644 1.00 0.78 C ATOM 267 CD1 LEU A 14 -11.475 3.335 -4.366 1.00 0.80 C ATOM 268 CD2 LEU A 14 -11.144 5.757 -4.936 1.00 0.90 C ATOM 0 H LEU A 14 -9.379 2.453 -2.185 1.00 0.51 H new ATOM 0 HA LEU A 14 -8.169 3.306 -4.535 1.00 0.58 H new ATOM 0 HB2 LEU A 14 -10.068 4.374 -2.521 1.00 0.65 H new ATOM 0 HB3 LEU A 14 -9.174 5.619 -3.370 1.00 0.65 H new ATOM 0 HG LEU A 14 -9.856 4.143 -5.516 1.00 0.78 H new ATOM 0 HD11 LEU A 14 -12.134 3.229 -5.228 1.00 0.80 H new ATOM 0 HD12 LEU A 14 -10.963 2.390 -4.182 1.00 0.80 H new ATOM 0 HD13 LEU A 14 -12.064 3.605 -3.490 1.00 0.80 H new ATOM 0 HD21 LEU A 14 -11.804 5.639 -5.795 1.00 0.90 H new ATOM 0 HD22 LEU A 14 -11.729 6.059 -4.067 1.00 0.90 H new ATOM 0 HD23 LEU A 14 -10.398 6.521 -5.154 1.00 0.90 H new ATOM 280 N GLU A 15 -6.922 4.771 -1.821 1.00 0.54 N ATOM 281 CA GLU A 15 -5.769 5.457 -1.276 1.00 0.54 C ATOM 282 C GLU A 15 -4.517 4.652 -1.585 1.00 0.50 C ATOM 283 O GLU A 15 -3.534 5.228 -2.028 1.00 0.56 O ATOM 284 CB GLU A 15 -5.955 5.699 0.222 1.00 0.61 C ATOM 285 CG GLU A 15 -7.081 6.728 0.411 1.00 0.79 C ATOM 286 CD GLU A 15 -7.459 6.924 1.869 1.00 1.41 C ATOM 287 OE1 GLU A 15 -8.210 6.066 2.378 1.00 2.81 O ATOM 288 OE2 GLU A 15 -7.073 7.982 2.416 1.00 2.21 O ATOM 0 H GLU A 15 -7.646 4.579 -1.129 1.00 0.54 H new ATOM 0 HA GLU A 15 -5.660 6.437 -1.740 1.00 0.54 H new ATOM 0 HB2 GLU A 15 -6.204 4.767 0.729 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -5.029 6.065 0.665 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -6.769 7.683 -0.010 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -7.960 6.405 -0.147 1.00 0.79 H new ATOM 295 N LEU A 16 -4.567 3.326 -1.433 1.00 0.47 N ATOM 296 CA LEU A 16 -3.398 2.504 -1.664 1.00 0.50 C ATOM 297 C LEU A 16 -3.009 2.617 -3.137 1.00 0.50 C ATOM 298 O LEU A 16 -1.840 2.814 -3.460 1.00 0.50 O ATOM 299 CB LEU A 16 -3.676 1.067 -1.213 1.00 0.53 C ATOM 300 CG LEU A 16 -3.320 0.776 0.253 1.00 0.56 C ATOM 301 CD1 LEU A 16 -3.752 -0.647 0.606 1.00 0.55 C ATOM 302 CD2 LEU A 16 -1.845 0.972 0.591 1.00 0.59 C ATOM 0 H LEU A 16 -5.402 2.811 -1.153 1.00 0.47 H new ATOM 0 HA LEU A 16 -2.548 2.847 -1.074 1.00 0.50 H new ATOM 0 HB2 LEU A 16 -4.733 0.850 -1.366 1.00 0.53 H new ATOM 0 HB3 LEU A 16 -3.115 0.385 -1.852 1.00 0.53 H new ATOM 0 HG LEU A 16 -3.860 1.509 0.852 1.00 0.56 H new ATOM 0 HD11 LEU A 16 -3.501 -0.856 1.646 1.00 0.55 H new ATOM 0 HD12 LEU A 16 -4.828 -0.746 0.466 1.00 0.55 H new ATOM 0 HD13 LEU A 16 -3.235 -1.355 -0.042 1.00 0.55 H new ATOM 0 HD21 LEU A 16 -1.680 0.746 1.644 1.00 0.59 H new ATOM 0 HD22 LEU A 16 -1.239 0.305 -0.023 1.00 0.59 H new ATOM 0 HD23 LEU A 16 -1.561 2.005 0.393 1.00 0.59 H new ATOM 314 N GLU A 17 -3.987 2.556 -4.044 1.00 0.54 N ATOM 315 CA GLU A 17 -3.726 2.793 -5.455 1.00 0.53 C ATOM 316 C GLU A 17 -3.132 4.186 -5.693 1.00 0.55 C ATOM 317 O GLU A 17 -2.136 4.303 -6.401 1.00 0.57 O ATOM 318 CB GLU A 17 -4.962 2.480 -6.324 1.00 0.62 C ATOM 319 CG GLU A 17 -4.641 1.272 -7.226 1.00 0.77 C ATOM 320 CD GLU A 17 -5.653 1.007 -8.332 1.00 1.54 C ATOM 321 OE1 GLU A 17 -6.735 1.627 -8.304 1.00 2.32 O ATOM 322 OE2 GLU A 17 -5.302 0.172 -9.199 1.00 2.62 O ATOM 0 H GLU A 17 -4.960 2.345 -3.823 1.00 0.54 H new ATOM 0 HA GLU A 17 -2.959 2.091 -5.781 1.00 0.53 H new ATOM 0 HB2 GLU A 17 -5.822 2.261 -5.692 1.00 0.62 H new ATOM 0 HB3 GLU A 17 -5.225 3.346 -6.932 1.00 0.62 H new ATOM 0 HG2 GLU A 17 -3.662 1.427 -7.680 1.00 0.77 H new ATOM 0 HG3 GLU A 17 -4.566 0.382 -6.602 1.00 0.77 H new ATOM 329 N LYS A 18 -3.697 5.240 -5.103 1.00 0.57 N ATOM 330 CA LYS A 18 -3.198 6.598 -5.283 1.00 0.66 C ATOM 331 C LYS A 18 -1.764 6.748 -4.763 1.00 0.60 C ATOM 332 O LYS A 18 -0.881 7.187 -5.500 1.00 0.64 O ATOM 333 CB LYS A 18 -4.161 7.606 -4.641 1.00 0.81 C ATOM 334 CG LYS A 18 -3.579 9.031 -4.664 1.00 0.94 C ATOM 335 CD LYS A 18 -4.647 10.122 -4.811 1.00 1.71 C ATOM 336 CE LYS A 18 -5.295 10.072 -6.206 1.00 3.18 C ATOM 337 NZ LYS A 18 -5.828 11.385 -6.626 1.00 4.06 N ATOM 0 H LYS A 18 -4.510 5.174 -4.490 1.00 0.57 H new ATOM 0 HA LYS A 18 -3.157 6.812 -6.351 1.00 0.66 H new ATOM 0 HB2 LYS A 18 -5.113 7.591 -5.172 1.00 0.81 H new ATOM 0 HB3 LYS A 18 -4.366 7.311 -3.612 1.00 0.81 H new ATOM 0 HG2 LYS A 18 -3.019 9.202 -3.744 1.00 0.94 H new ATOM 0 HG3 LYS A 18 -2.870 9.113 -5.488 1.00 0.94 H new ATOM 0 HD2 LYS A 18 -5.412 9.993 -4.045 1.00 1.71 H new ATOM 0 HD3 LYS A 18 -4.197 11.101 -4.650 1.00 1.71 H new ATOM 0 HE2 LYS A 18 -4.558 9.732 -6.934 1.00 3.18 H new ATOM 0 HE3 LYS A 18 -6.102 9.339 -6.203 1.00 3.18 H new ATOM 0 HZ1 LYS A 18 -6.254 11.301 -7.571 1.00 4.06 H new ATOM 0 HZ2 LYS A 18 -6.550 11.700 -5.947 1.00 4.06 H new ATOM 0 HZ3 LYS A 18 -5.055 12.080 -6.656 1.00 4.06 H new ATOM 351 N GLU A 19 -1.527 6.418 -3.493 1.00 0.58 N ATOM 352 CA GLU A 19 -0.218 6.541 -2.879 1.00 0.64 C ATOM 353 C GLU A 19 0.784 5.704 -3.668 1.00 0.56 C ATOM 354 O GLU A 19 1.904 6.139 -3.880 1.00 0.63 O ATOM 355 CB GLU A 19 -0.256 6.165 -1.394 1.00 0.80 C ATOM 356 CG GLU A 19 0.067 4.692 -1.169 1.00 1.94 C ATOM 357 CD GLU A 19 -0.313 4.238 0.213 1.00 2.61 C ATOM 358 OE1 GLU A 19 -1.494 4.459 0.538 1.00 3.46 O ATOM 359 OE2 GLU A 19 0.563 3.650 0.882 1.00 3.25 O ATOM 0 H GLU A 19 -2.245 6.057 -2.865 1.00 0.58 H new ATOM 0 HA GLU A 19 0.102 7.582 -2.913 1.00 0.64 H new ATOM 0 HB2 GLU A 19 0.457 6.780 -0.846 1.00 0.80 H new ATOM 0 HB3 GLU A 19 -1.244 6.385 -0.989 1.00 0.80 H new ATOM 0 HG2 GLU A 19 -0.461 4.088 -1.907 1.00 1.94 H new ATOM 0 HG3 GLU A 19 1.133 4.526 -1.325 1.00 1.94 H new ATOM 366 N PHE A 20 0.377 4.522 -4.138 1.00 0.50 N ATOM 367 CA PHE A 20 1.202 3.675 -4.977 1.00 0.49 C ATOM 368 C PHE A 20 1.539 4.405 -6.278 1.00 0.46 C ATOM 369 O PHE A 20 2.693 4.465 -6.714 1.00 0.53 O ATOM 370 CB PHE A 20 0.449 2.367 -5.226 1.00 0.51 C ATOM 371 CG PHE A 20 1.145 1.442 -6.188 1.00 0.58 C ATOM 372 CD1 PHE A 20 1.019 1.644 -7.573 1.00 2.04 C ATOM 373 CD2 PHE A 20 1.986 0.433 -5.694 1.00 2.04 C ATOM 374 CE1 PHE A 20 1.820 0.909 -8.458 1.00 2.03 C ATOM 375 CE2 PHE A 20 2.750 -0.334 -6.582 1.00 2.11 C ATOM 376 CZ PHE A 20 2.703 -0.063 -7.957 1.00 0.82 C ATOM 0 H PHE A 20 -0.544 4.130 -3.940 1.00 0.50 H new ATOM 0 HA PHE A 20 2.148 3.443 -4.488 1.00 0.49 H new ATOM 0 HB2 PHE A 20 0.310 1.851 -4.276 1.00 0.51 H new ATOM 0 HB3 PHE A 20 -0.544 2.598 -5.611 1.00 0.51 H new ATOM 0 HD1 PHE A 20 0.308 2.362 -7.954 1.00 2.04 H new ATOM 0 HD2 PHE A 20 2.044 0.249 -4.631 1.00 2.04 H new ATOM 0 HE1 PHE A 20 1.759 1.089 -9.521 1.00 2.03 H new ATOM 0 HE2 PHE A 20 3.374 -1.133 -6.209 1.00 2.11 H new ATOM 0 HZ PHE A 20 3.348 -0.603 -8.634 1.00 0.82 H new ATOM 386 N HIS A 21 0.514 4.977 -6.918 1.00 0.46 N ATOM 387 CA HIS A 21 0.696 5.741 -8.138 1.00 0.52 C ATOM 388 C HIS A 21 1.611 6.943 -7.879 1.00 0.55 C ATOM 389 O HIS A 21 2.338 7.346 -8.790 1.00 0.62 O ATOM 390 CB HIS A 21 -0.653 6.130 -8.769 1.00 0.61 C ATOM 391 CG HIS A 21 -0.698 6.010 -10.275 1.00 1.62 C ATOM 392 ND1 HIS A 21 0.370 5.773 -11.113 1.00 2.57 N ATOM 393 CD2 HIS A 21 -1.837 5.913 -11.030 1.00 2.96 C ATOM 394 CE1 HIS A 21 -0.120 5.541 -12.344 1.00 3.60 C ATOM 395 NE2 HIS A 21 -1.459 5.615 -12.343 1.00 3.89 N ATOM 0 H HIS A 21 -0.454 4.919 -6.601 1.00 0.46 H new ATOM 0 HA HIS A 21 1.194 5.113 -8.876 1.00 0.52 H new ATOM 0 HB2 HIS A 21 -1.434 5.500 -8.343 1.00 0.61 H new ATOM 0 HB3 HIS A 21 -0.886 7.158 -8.492 1.00 0.61 H new ATOM 0 HD1 HIS A 21 1.355 5.773 -10.848 1.00 2.57 H new ATOM 0 HD2 HIS A 21 -2.848 6.044 -10.674 1.00 2.96 H new ATOM 0 HE1 HIS A 21 0.482 5.325 -13.214 1.00 3.60 H new ATOM 403 N PHE A 22 1.682 7.408 -6.625 1.00 0.53 N ATOM 404 CA PHE A 22 2.595 8.458 -6.191 1.00 0.55 C ATOM 405 C PHE A 22 4.006 7.911 -5.935 1.00 0.53 C ATOM 406 O PHE A 22 4.973 8.483 -6.434 1.00 0.68 O ATOM 407 CB PHE A 22 2.018 9.176 -4.962 1.00 0.62 C ATOM 408 CG PHE A 22 3.037 9.934 -4.137 1.00 0.66 C ATOM 409 CD1 PHE A 22 3.796 10.944 -4.758 1.00 2.03 C ATOM 410 CD2 PHE A 22 3.157 9.722 -2.755 1.00 2.21 C ATOM 411 CE1 PHE A 22 4.744 11.671 -4.019 1.00 2.03 C ATOM 412 CE2 PHE A 22 4.118 10.438 -2.018 1.00 2.28 C ATOM 413 CZ PHE A 22 4.917 11.405 -2.651 1.00 0.86 C ATOM 0 H PHE A 22 1.091 7.053 -5.873 1.00 0.53 H new ATOM 0 HA PHE A 22 2.694 9.189 -6.994 1.00 0.55 H new ATOM 0 HB2 PHE A 22 1.248 9.873 -5.293 1.00 0.62 H new ATOM 0 HB3 PHE A 22 1.529 8.440 -4.324 1.00 0.62 H new ATOM 0 HD1 PHE A 22 3.649 11.161 -5.806 1.00 2.03 H new ATOM 0 HD2 PHE A 22 2.513 9.011 -2.258 1.00 2.21 H new ATOM 0 HE1 PHE A 22 5.338 12.433 -4.502 1.00 2.03 H new ATOM 0 HE2 PHE A 22 4.242 10.244 -0.963 1.00 2.28 H new ATOM 0 HZ PHE A 22 5.664 11.943 -2.086 1.00 0.86 H new ATOM 423 N ASN A 23 4.141 6.804 -5.210 1.00 0.55 N ATOM 424 CA ASN A 23 5.404 6.258 -4.751 1.00 0.60 C ATOM 425 C ASN A 23 5.404 4.744 -4.931 1.00 0.57 C ATOM 426 O ASN A 23 4.519 4.047 -4.446 1.00 0.65 O ATOM 427 CB ASN A 23 5.698 6.689 -3.300 1.00 0.69 C ATOM 428 CG ASN A 23 4.663 6.312 -2.229 1.00 2.59 C ATOM 429 OD1 ASN A 23 4.376 5.032 -2.019 1.00 3.73 O flip ATOM 430 ND2 ASN A 23 4.157 7.178 -1.526 1.00 4.20 N flip ATOM 0 H ASN A 23 3.340 6.245 -4.918 1.00 0.55 H new ATOM 0 HA ASN A 23 6.216 6.661 -5.356 1.00 0.60 H new ATOM 0 HB2 ASN A 23 6.657 6.260 -3.008 1.00 0.69 H new ATOM 0 HB3 ASN A 23 5.817 7.772 -3.288 1.00 0.69 H new ATOM 0 HD21 ASN A 23 4.378 8.160 -1.688 1.00 4.20 H new ATOM 0 HD22 ASN A 23 3.514 6.917 -0.778 1.00 4.20 H new ATOM 437 N ARG A 24 6.403 4.205 -5.630 1.00 0.63 N ATOM 438 CA ARG A 24 6.490 2.764 -5.797 1.00 0.71 C ATOM 439 C ARG A 24 7.167 2.129 -4.581 1.00 0.79 C ATOM 440 O ARG A 24 6.752 1.040 -4.185 1.00 1.25 O ATOM 441 CB ARG A 24 7.174 2.382 -7.114 1.00 0.80 C ATOM 442 CG ARG A 24 6.430 2.924 -8.343 1.00 1.36 C ATOM 443 CD ARG A 24 6.962 4.298 -8.765 1.00 2.55 C ATOM 444 NE ARG A 24 6.334 4.777 -9.998 1.00 3.16 N ATOM 445 CZ ARG A 24 5.220 5.524 -10.057 1.00 4.69 C ATOM 446 NH1 ARG A 24 4.463 5.692 -8.969 1.00 5.62 N ATOM 447 NH2 ARG A 24 4.869 6.104 -11.210 1.00 5.91 N ATOM 0 H ARG A 24 7.148 4.737 -6.080 1.00 0.63 H new ATOM 0 HA ARG A 24 5.478 2.364 -5.859 1.00 0.71 H new ATOM 0 HB2 ARG A 24 8.195 2.764 -7.114 1.00 0.80 H new ATOM 0 HB3 ARG A 24 7.240 1.296 -7.183 1.00 0.80 H new ATOM 0 HG2 ARG A 24 6.535 2.223 -9.171 1.00 1.36 H new ATOM 0 HG3 ARG A 24 5.365 2.998 -8.121 1.00 1.36 H new ATOM 0 HD2 ARG A 24 6.784 5.017 -7.965 1.00 2.55 H new ATOM 0 HD3 ARG A 24 8.041 4.240 -8.907 1.00 2.55 H new ATOM 0 HE ARG A 24 6.777 4.523 -10.881 1.00 3.16 H new ATOM 0 HH11 ARG A 24 4.731 5.252 -8.089 1.00 5.62 H new ATOM 0 HH12 ARG A 24 3.618 6.260 -9.019 1.00 5.62 H new ATOM 0 HH21 ARG A 24 5.447 5.978 -12.041 1.00 5.91 H new ATOM 0 HH22 ARG A 24 4.023 6.672 -11.258 1.00 5.91 H new ATOM 461 N TYR A 25 8.198 2.771 -3.995 1.00 0.75 N ATOM 462 CA TYR A 25 8.865 2.175 -2.835 1.00 0.77 C ATOM 463 C TYR A 25 8.356 2.894 -1.606 1.00 0.74 C ATOM 464 O TYR A 25 7.971 4.058 -1.682 1.00 0.74 O ATOM 465 CB TYR A 25 10.401 2.254 -2.883 1.00 0.88 C ATOM 466 CG TYR A 25 11.133 1.104 -3.561 1.00 1.03 C ATOM 467 CD1 TYR A 25 10.897 -0.247 -3.240 1.00 1.93 C ATOM 468 CD2 TYR A 25 11.923 1.414 -4.689 1.00 1.86 C ATOM 469 CE1 TYR A 25 11.453 -1.268 -4.036 1.00 2.04 C ATOM 470 CE2 TYR A 25 12.503 0.396 -5.464 1.00 1.99 C ATOM 471 CZ TYR A 25 12.274 -0.946 -5.132 1.00 1.40 C ATOM 472 OH TYR A 25 12.820 -1.932 -5.901 1.00 1.65 O ATOM 0 H TYR A 25 8.572 3.671 -4.297 1.00 0.75 H new ATOM 0 HA TYR A 25 8.630 1.111 -2.823 1.00 0.77 H new ATOM 0 HB2 TYR A 25 10.677 3.178 -3.392 1.00 0.88 H new ATOM 0 HB3 TYR A 25 10.768 2.332 -1.860 1.00 0.88 H new ATOM 0 HD1 TYR A 25 10.290 -0.500 -2.384 1.00 1.93 H new ATOM 0 HD2 TYR A 25 12.084 2.447 -4.960 1.00 1.86 H new ATOM 0 HE1 TYR A 25 11.248 -2.303 -3.804 1.00 2.04 H new ATOM 0 HE2 TYR A 25 13.123 0.647 -6.312 1.00 1.99 H new ATOM 0 HH TYR A 25 13.358 -1.530 -6.615 1.00 1.65 H new ATOM 482 N LEU A 26 8.391 2.182 -0.482 1.00 0.79 N ATOM 483 CA LEU A 26 8.055 2.699 0.822 1.00 0.81 C ATOM 484 C LEU A 26 9.006 2.092 1.839 1.00 0.89 C ATOM 485 O LEU A 26 9.500 0.976 1.660 1.00 1.05 O ATOM 486 CB LEU A 26 6.617 2.319 1.180 1.00 0.82 C ATOM 487 CG LEU A 26 5.572 3.127 0.405 1.00 0.78 C ATOM 488 CD1 LEU A 26 4.189 2.700 0.898 1.00 0.89 C ATOM 489 CD2 LEU A 26 5.756 4.630 0.646 1.00 1.00 C ATOM 0 H LEU A 26 8.664 1.199 -0.464 1.00 0.79 H new ATOM 0 HA LEU A 26 8.142 3.785 0.823 1.00 0.81 H new ATOM 0 HB2 LEU A 26 6.468 1.258 0.981 1.00 0.82 H new ATOM 0 HB3 LEU A 26 6.463 2.468 2.249 1.00 0.82 H new ATOM 0 HG LEU A 26 5.683 2.939 -0.663 1.00 0.78 H new ATOM 0 HD11 LEU A 26 3.423 3.260 0.362 1.00 0.89 H new ATOM 0 HD12 LEU A 26 4.052 1.634 0.718 1.00 0.89 H new ATOM 0 HD13 LEU A 26 4.105 2.901 1.966 1.00 0.89 H new ATOM 0 HD21 LEU A 26 5.003 5.183 0.085 1.00 1.00 H new ATOM 0 HD22 LEU A 26 5.647 4.844 1.709 1.00 1.00 H new ATOM 0 HD23 LEU A 26 6.749 4.933 0.315 1.00 1.00 H new ATOM 501 N THR A 27 9.238 2.841 2.909 1.00 0.94 N ATOM 502 CA THR A 27 10.109 2.506 4.014 1.00 1.04 C ATOM 503 C THR A 27 9.241 2.246 5.243 1.00 0.84 C ATOM 504 O THR A 27 8.038 2.504 5.222 1.00 0.71 O ATOM 505 CB THR A 27 11.033 3.712 4.218 1.00 1.22 C ATOM 506 OG1 THR A 27 10.238 4.884 4.260 1.00 1.25 O ATOM 507 CG2 THR A 27 12.026 3.810 3.055 1.00 1.35 C ATOM 0 H THR A 27 8.794 3.751 3.030 1.00 0.94 H new ATOM 0 HA THR A 27 10.707 1.613 3.831 1.00 1.04 H new ATOM 0 HB THR A 27 11.590 3.599 5.148 1.00 1.22 H new ATOM 0 HG1 THR A 27 10.814 5.666 4.392 1.00 1.25 H new ATOM 0 HG21 THR A 27 12.680 4.669 3.206 1.00 1.35 H new ATOM 0 HG22 THR A 27 12.626 2.901 3.011 1.00 1.35 H new ATOM 0 HG23 THR A 27 11.480 3.930 2.119 1.00 1.35 H new ATOM 515 N ARG A 28 9.848 1.735 6.318 1.00 0.85 N ATOM 516 CA ARG A 28 9.156 1.486 7.577 1.00 0.70 C ATOM 517 C ARG A 28 8.362 2.721 8.017 1.00 0.55 C ATOM 518 O ARG A 28 7.191 2.605 8.353 1.00 0.46 O ATOM 519 CB ARG A 28 10.176 1.074 8.645 1.00 0.82 C ATOM 520 CG ARG A 28 9.493 0.594 9.934 1.00 0.91 C ATOM 521 CD ARG A 28 10.495 0.541 11.093 1.00 1.12 C ATOM 522 NE ARG A 28 11.686 -0.264 10.772 1.00 2.19 N ATOM 523 CZ ARG A 28 11.754 -1.603 10.820 1.00 3.64 C ATOM 524 NH1 ARG A 28 10.668 -2.315 11.138 1.00 4.36 N ATOM 525 NH2 ARG A 28 12.909 -2.220 10.541 1.00 5.12 N ATOM 0 H ARG A 28 10.836 1.483 6.335 1.00 0.85 H new ATOM 0 HA ARG A 28 8.442 0.674 7.439 1.00 0.70 H new ATOM 0 HB2 ARG A 28 10.811 0.280 8.253 1.00 0.82 H new ATOM 0 HB3 ARG A 28 10.826 1.919 8.872 1.00 0.82 H new ATOM 0 HG2 ARG A 28 8.672 1.265 10.187 1.00 0.91 H new ATOM 0 HG3 ARG A 28 9.060 -0.394 9.776 1.00 0.91 H new ATOM 0 HD2 ARG A 28 10.804 1.555 11.349 1.00 1.12 H new ATOM 0 HD3 ARG A 28 10.006 0.125 11.974 1.00 1.12 H new ATOM 0 HE ARG A 28 12.528 0.238 10.490 1.00 2.19 H new ATOM 0 HH11 ARG A 28 9.789 -1.840 11.344 1.00 4.36 H new ATOM 0 HH12 ARG A 28 10.718 -3.333 11.175 1.00 4.36 H new ATOM 0 HH21 ARG A 28 13.733 -1.672 10.293 1.00 5.12 H new ATOM 0 HH22 ARG A 28 12.965 -3.238 10.576 1.00 5.12 H new ATOM 539 N ARG A 29 8.995 3.903 8.014 1.00 0.75 N ATOM 540 CA ARG A 29 8.359 5.140 8.456 1.00 0.89 C ATOM 541 C ARG A 29 7.019 5.340 7.759 1.00 0.76 C ATOM 542 O ARG A 29 5.974 5.405 8.405 1.00 0.69 O ATOM 543 CB ARG A 29 9.280 6.347 8.197 1.00 1.35 C ATOM 544 CG ARG A 29 8.560 7.707 8.307 1.00 2.19 C ATOM 545 CD ARG A 29 7.893 7.943 9.670 1.00 2.13 C ATOM 546 NE ARG A 29 8.894 8.155 10.726 1.00 2.50 N ATOM 547 CZ ARG A 29 9.537 9.312 10.953 1.00 3.62 C ATOM 548 NH1 ARG A 29 9.246 10.394 10.220 1.00 4.39 N ATOM 549 NH2 ARG A 29 10.476 9.382 11.903 1.00 4.84 N ATOM 0 H ARG A 29 9.960 4.022 7.705 1.00 0.75 H new ATOM 0 HA ARG A 29 8.181 5.062 9.529 1.00 0.89 H new ATOM 0 HB2 ARG A 29 10.105 6.323 8.909 1.00 1.35 H new ATOM 0 HB3 ARG A 29 9.715 6.255 7.202 1.00 1.35 H new ATOM 0 HG2 ARG A 29 9.279 8.505 8.121 1.00 2.19 H new ATOM 0 HG3 ARG A 29 7.803 7.772 7.526 1.00 2.19 H new ATOM 0 HD2 ARG A 29 7.236 8.810 9.610 1.00 2.13 H new ATOM 0 HD3 ARG A 29 7.269 7.087 9.925 1.00 2.13 H new ATOM 0 HE ARG A 29 9.117 7.365 11.331 1.00 2.50 H new ATOM 0 HH11 ARG A 29 8.536 10.339 9.490 1.00 4.39 H new ATOM 0 HH12 ARG A 29 9.734 11.273 10.392 1.00 4.39 H new ATOM 0 HH21 ARG A 29 10.704 8.556 12.456 1.00 4.84 H new ATOM 0 HH22 ARG A 29 10.964 10.261 12.074 1.00 4.84 H new ATOM 563 N ARG A 30 7.062 5.489 6.435 1.00 0.77 N ATOM 564 CA ARG A 30 5.846 5.672 5.675 1.00 0.66 C ATOM 565 C ARG A 30 4.899 4.479 5.870 1.00 0.59 C ATOM 566 O ARG A 30 3.701 4.672 5.991 1.00 0.68 O ATOM 567 CB ARG A 30 6.161 5.939 4.203 1.00 0.75 C ATOM 568 CG ARG A 30 4.966 6.623 3.520 1.00 1.18 C ATOM 569 CD ARG A 30 4.813 8.102 3.866 1.00 0.82 C ATOM 570 NE ARG A 30 3.421 8.532 3.641 1.00 1.42 N ATOM 571 CZ ARG A 30 2.999 9.752 3.283 1.00 2.34 C ATOM 572 NH1 ARG A 30 3.863 10.688 2.869 1.00 2.90 N ATOM 573 NH2 ARG A 30 1.696 10.021 3.374 1.00 3.22 N ATOM 0 H ARG A 30 7.918 5.485 5.881 1.00 0.77 H new ATOM 0 HA ARG A 30 5.325 6.553 6.050 1.00 0.66 H new ATOM 0 HB2 ARG A 30 7.046 6.570 4.122 1.00 0.75 H new ATOM 0 HB3 ARG A 30 6.391 5.001 3.697 1.00 0.75 H new ATOM 0 HG2 ARG A 30 5.072 6.523 2.440 1.00 1.18 H new ATOM 0 HG3 ARG A 30 4.052 6.099 3.800 1.00 1.18 H new ATOM 0 HD2 ARG A 30 5.091 8.271 4.906 1.00 0.82 H new ATOM 0 HD3 ARG A 30 5.490 8.699 3.255 1.00 0.82 H new ATOM 0 HE ARG A 30 2.700 7.823 3.772 1.00 1.42 H new ATOM 0 HH11 ARG A 30 4.860 10.477 2.822 1.00 2.90 H new ATOM 0 HH12 ARG A 30 3.524 11.612 2.600 1.00 2.90 H new ATOM 0 HH21 ARG A 30 1.050 9.306 3.709 1.00 3.22 H new ATOM 0 HH22 ARG A 30 1.345 10.941 3.108 1.00 3.22 H new ATOM 587 N ARG A 31 5.391 3.239 5.891 1.00 0.49 N ATOM 588 CA ARG A 31 4.506 2.089 6.061 1.00 0.46 C ATOM 589 C ARG A 31 3.722 2.202 7.378 1.00 0.42 C ATOM 590 O ARG A 31 2.524 1.943 7.429 1.00 0.45 O ATOM 591 CB ARG A 31 5.317 0.792 5.976 1.00 0.50 C ATOM 592 CG ARG A 31 4.454 -0.405 5.547 1.00 0.73 C ATOM 593 CD ARG A 31 5.261 -1.703 5.663 1.00 0.92 C ATOM 594 NE ARG A 31 6.585 -1.546 5.046 1.00 1.23 N ATOM 595 CZ ARG A 31 7.755 -1.992 5.529 1.00 2.11 C ATOM 596 NH1 ARG A 31 7.830 -2.793 6.601 1.00 2.93 N ATOM 597 NH2 ARG A 31 8.879 -1.641 4.890 1.00 2.88 N ATOM 0 H ARG A 31 6.380 3.009 5.794 1.00 0.49 H new ATOM 0 HA ARG A 31 3.771 2.072 5.256 1.00 0.46 H new ATOM 0 HB2 ARG A 31 6.134 0.922 5.266 1.00 0.50 H new ATOM 0 HB3 ARG A 31 5.768 0.583 6.946 1.00 0.50 H new ATOM 0 HG2 ARG A 31 3.563 -0.464 6.172 1.00 0.73 H new ATOM 0 HG3 ARG A 31 4.114 -0.269 4.520 1.00 0.73 H new ATOM 0 HD2 ARG A 31 5.373 -1.975 6.712 1.00 0.92 H new ATOM 0 HD3 ARG A 31 4.722 -2.517 5.178 1.00 0.92 H new ATOM 0 HE ARG A 31 6.619 -1.046 4.158 1.00 1.23 H new ATOM 0 HH11 ARG A 31 6.978 -3.085 7.080 1.00 2.93 H new ATOM 0 HH12 ARG A 31 8.739 -3.111 6.938 1.00 2.93 H new ATOM 0 HH21 ARG A 31 8.830 -1.050 4.060 1.00 2.88 H new ATOM 0 HH22 ARG A 31 9.783 -1.965 5.234 1.00 2.88 H new ATOM 611 N ILE A 32 4.401 2.602 8.454 1.00 0.43 N ATOM 612 CA ILE A 32 3.773 2.900 9.732 1.00 0.47 C ATOM 613 C ILE A 32 2.778 4.048 9.579 1.00 0.48 C ATOM 614 O ILE A 32 1.638 3.927 10.031 1.00 0.49 O ATOM 615 CB ILE A 32 4.845 3.162 10.812 1.00 0.58 C ATOM 616 CG1 ILE A 32 5.372 1.803 11.328 1.00 0.56 C ATOM 617 CG2 ILE A 32 4.330 4.096 11.922 1.00 0.86 C ATOM 618 CD1 ILE A 32 5.612 1.743 12.837 1.00 2.11 C ATOM 0 H ILE A 32 5.413 2.728 8.458 1.00 0.43 H new ATOM 0 HA ILE A 32 3.201 2.035 10.069 1.00 0.47 H new ATOM 0 HB ILE A 32 5.686 3.702 10.378 1.00 0.58 H new ATOM 0 HG12 ILE A 32 4.659 1.025 11.056 1.00 0.56 H new ATOM 0 HG13 ILE A 32 6.306 1.573 10.816 1.00 0.56 H new ATOM 0 HG21 ILE A 32 5.117 4.253 12.660 1.00 0.86 H new ATOM 0 HG22 ILE A 32 4.044 5.054 11.488 1.00 0.86 H new ATOM 0 HG23 ILE A 32 3.464 3.644 12.405 1.00 0.86 H new ATOM 0 HD11 ILE A 32 5.980 0.754 13.108 1.00 2.11 H new ATOM 0 HD12 ILE A 32 6.350 2.494 13.118 1.00 2.11 H new ATOM 0 HD13 ILE A 32 4.677 1.938 13.362 1.00 2.11 H new ATOM 630 N GLU A 33 3.193 5.167 8.974 1.00 0.51 N ATOM 631 CA GLU A 33 2.288 6.305 8.853 1.00 0.55 C ATOM 632 C GLU A 33 1.014 5.857 8.150 1.00 0.52 C ATOM 633 O GLU A 33 -0.089 6.031 8.649 1.00 0.56 O ATOM 634 CB GLU A 33 2.959 7.562 8.260 1.00 0.62 C ATOM 635 CG GLU A 33 2.852 7.817 6.744 1.00 0.80 C ATOM 636 CD GLU A 33 1.478 8.250 6.241 1.00 1.93 C ATOM 637 OE1 GLU A 33 0.722 8.826 7.044 1.00 2.66 O ATOM 638 OE2 GLU A 33 1.248 8.063 5.023 1.00 3.61 O ATOM 0 H GLU A 33 4.121 5.304 8.573 1.00 0.51 H new ATOM 0 HA GLU A 33 2.003 6.644 9.849 1.00 0.55 H new ATOM 0 HB2 GLU A 33 2.542 8.430 8.771 1.00 0.62 H new ATOM 0 HB3 GLU A 33 4.018 7.521 8.514 1.00 0.62 H new ATOM 0 HG2 GLU A 33 3.577 8.584 6.471 1.00 0.80 H new ATOM 0 HG3 GLU A 33 3.140 6.906 6.220 1.00 0.80 H new ATOM 645 N ILE A 34 1.178 5.163 7.035 1.00 0.51 N ATOM 646 CA ILE A 34 0.070 4.688 6.248 1.00 0.56 C ATOM 647 C ILE A 34 -0.741 3.648 7.040 1.00 0.49 C ATOM 648 O ILE A 34 -1.970 3.675 7.018 1.00 0.55 O ATOM 649 CB ILE A 34 0.597 4.304 4.849 1.00 0.69 C ATOM 650 CG1 ILE A 34 -0.271 4.927 3.754 1.00 0.88 C ATOM 651 CG2 ILE A 34 0.767 2.802 4.632 1.00 1.47 C ATOM 652 CD1 ILE A 34 -1.427 4.042 3.409 1.00 1.91 C ATOM 0 H ILE A 34 2.092 4.916 6.655 1.00 0.51 H new ATOM 0 HA ILE A 34 -0.681 5.453 6.049 1.00 0.56 H new ATOM 0 HB ILE A 34 1.604 4.717 4.788 1.00 0.69 H new ATOM 0 HG12 ILE A 34 -0.639 5.897 4.087 1.00 0.88 H new ATOM 0 HG13 ILE A 34 0.333 5.104 2.864 1.00 0.88 H new ATOM 0 HG21 ILE A 34 1.141 2.620 3.624 1.00 1.47 H new ATOM 0 HG22 ILE A 34 1.477 2.407 5.359 1.00 1.47 H new ATOM 0 HG23 ILE A 34 -0.195 2.305 4.757 1.00 1.47 H new ATOM 0 HD11 ILE A 34 -2.025 4.512 2.628 1.00 1.91 H new ATOM 0 HD12 ILE A 34 -1.056 3.081 3.053 1.00 1.91 H new ATOM 0 HD13 ILE A 34 -2.044 3.887 4.294 1.00 1.91 H new ATOM 664 N ALA A 35 -0.084 2.787 7.829 1.00 0.41 N ATOM 665 CA ALA A 35 -0.784 1.865 8.721 1.00 0.41 C ATOM 666 C ALA A 35 -1.750 2.630 9.632 1.00 0.47 C ATOM 667 O ALA A 35 -2.928 2.271 9.712 1.00 0.58 O ATOM 668 CB ALA A 35 0.204 1.018 9.539 1.00 0.46 C ATOM 0 H ALA A 35 0.933 2.713 7.864 1.00 0.41 H new ATOM 0 HA ALA A 35 -1.367 1.178 8.108 1.00 0.41 H new ATOM 0 HB1 ALA A 35 -0.349 0.343 10.192 1.00 0.46 H new ATOM 0 HB2 ALA A 35 0.831 0.436 8.863 1.00 0.46 H new ATOM 0 HB3 ALA A 35 0.832 1.673 10.143 1.00 0.46 H new ATOM 674 N HIS A 36 -1.253 3.679 10.303 1.00 0.52 N ATOM 675 CA HIS A 36 -2.012 4.422 11.311 1.00 0.65 C ATOM 676 C HIS A 36 -3.012 5.394 10.675 1.00 0.62 C ATOM 677 O HIS A 36 -4.073 5.657 11.236 1.00 0.79 O ATOM 678 CB HIS A 36 -1.075 5.052 12.363 1.00 0.82 C ATOM 679 CG HIS A 36 -1.092 6.558 12.463 1.00 1.82 C ATOM 680 ND1 HIS A 36 -1.606 7.310 13.495 1.00 2.89 N ATOM 681 CD2 HIS A 36 -0.471 7.419 11.605 1.00 3.01 C ATOM 682 CE1 HIS A 36 -1.299 8.598 13.249 1.00 4.05 C ATOM 683 NE2 HIS A 36 -0.603 8.714 12.109 1.00 4.29 N ATOM 0 H HIS A 36 -0.308 4.035 10.159 1.00 0.52 H new ATOM 0 HA HIS A 36 -2.634 3.719 11.865 1.00 0.65 H new ATOM 0 HB2 HIS A 36 -1.333 4.642 13.339 1.00 0.82 H new ATOM 0 HB3 HIS A 36 -0.055 4.736 12.145 1.00 0.82 H new ATOM 0 HD2 HIS A 36 0.036 7.145 10.692 1.00 3.01 H new ATOM 0 HE1 HIS A 36 -1.576 9.426 13.885 1.00 4.05 H new ATOM 0 HE2 HIS A 36 -0.243 9.574 11.694 1.00 4.29 H new ATOM 691 N ALA A 37 -2.673 5.917 9.498 1.00 0.56 N ATOM 692 CA ALA A 37 -3.504 6.818 8.721 1.00 0.63 C ATOM 693 C ALA A 37 -4.679 6.073 8.100 1.00 0.59 C ATOM 694 O ALA A 37 -5.741 6.666 7.923 1.00 0.82 O ATOM 695 CB ALA A 37 -2.638 7.519 7.672 1.00 0.73 C ATOM 0 H ALA A 37 -1.780 5.714 9.049 1.00 0.56 H new ATOM 0 HA ALA A 37 -3.933 7.579 9.372 1.00 0.63 H new ATOM 0 HB1 ALA A 37 -3.256 8.198 7.084 1.00 0.73 H new ATOM 0 HB2 ALA A 37 -1.850 8.085 8.170 1.00 0.73 H new ATOM 0 HB3 ALA A 37 -2.190 6.775 7.014 1.00 0.73 H new ATOM 701 N LEU A 38 -4.485 4.794 7.751 1.00 0.40 N ATOM 702 CA LEU A 38 -5.413 4.076 6.892 1.00 0.46 C ATOM 703 C LEU A 38 -6.214 3.004 7.637 1.00 0.58 C ATOM 704 O LEU A 38 -7.442 3.058 7.606 1.00 0.87 O ATOM 705 CB LEU A 38 -4.615 3.555 5.689 1.00 0.44 C ATOM 706 CG LEU A 38 -5.394 3.455 4.378 1.00 0.57 C ATOM 707 CD1 LEU A 38 -6.172 4.739 4.104 1.00 0.63 C ATOM 708 CD2 LEU A 38 -4.385 3.322 3.233 1.00 0.62 C ATOM 0 H LEU A 38 -3.686 4.239 8.057 1.00 0.40 H new ATOM 0 HA LEU A 38 -6.193 4.746 6.532 1.00 0.46 H new ATOM 0 HB2 LEU A 38 -3.757 4.209 5.533 1.00 0.44 H new ATOM 0 HB3 LEU A 38 -4.223 2.568 5.935 1.00 0.44 H new ATOM 0 HG LEU A 38 -6.075 2.607 4.449 1.00 0.57 H new ATOM 0 HD11 LEU A 38 -6.717 4.641 3.165 1.00 0.63 H new ATOM 0 HD12 LEU A 38 -6.877 4.918 4.916 1.00 0.63 H new ATOM 0 HD13 LEU A 38 -5.478 5.577 4.035 1.00 0.63 H new ATOM 0 HD21 LEU A 38 -4.918 3.249 2.285 1.00 0.62 H new ATOM 0 HD22 LEU A 38 -3.735 4.197 3.217 1.00 0.62 H new ATOM 0 HD23 LEU A 38 -3.783 2.425 3.381 1.00 0.62 H new ATOM 720 N SER A 39 -5.535 2.049 8.292 1.00 0.84 N ATOM 721 CA SER A 39 -6.064 0.908 9.062 1.00 1.05 C ATOM 722 C SER A 39 -5.674 -0.417 8.403 1.00 1.03 C ATOM 723 O SER A 39 -6.551 -1.145 7.935 1.00 1.25 O ATOM 724 CB SER A 39 -7.586 0.931 9.317 1.00 1.38 C ATOM 725 OG SER A 39 -7.979 2.080 10.042 1.00 1.98 O ATOM 0 H SER A 39 -4.515 2.054 8.298 1.00 0.84 H new ATOM 0 HA SER A 39 -5.600 1.004 10.043 1.00 1.05 H new ATOM 0 HB2 SER A 39 -8.115 0.904 8.364 1.00 1.38 H new ATOM 0 HB3 SER A 39 -7.876 0.036 9.868 1.00 1.38 H new ATOM 0 HG SER A 39 -8.061 2.841 9.430 1.00 1.98 H new ATOM 731 N LEU A 40 -4.373 -0.726 8.364 1.00 0.83 N ATOM 732 CA LEU A 40 -3.816 -2.007 7.937 1.00 0.74 C ATOM 733 C LEU A 40 -2.556 -2.260 8.772 1.00 0.60 C ATOM 734 O LEU A 40 -2.142 -1.385 9.532 1.00 0.71 O ATOM 735 CB LEU A 40 -3.428 -1.939 6.455 1.00 0.77 C ATOM 736 CG LEU A 40 -4.566 -2.176 5.457 1.00 0.93 C ATOM 737 CD1 LEU A 40 -4.290 -1.423 4.153 1.00 0.86 C ATOM 738 CD2 LEU A 40 -4.693 -3.661 5.128 1.00 1.32 C ATOM 0 H LEU A 40 -3.652 -0.060 8.642 1.00 0.83 H new ATOM 0 HA LEU A 40 -4.547 -2.804 8.073 1.00 0.74 H new ATOM 0 HB2 LEU A 40 -2.994 -0.959 6.257 1.00 0.77 H new ATOM 0 HB3 LEU A 40 -2.647 -2.676 6.269 1.00 0.77 H new ATOM 0 HG LEU A 40 -5.488 -1.818 5.914 1.00 0.93 H new ATOM 0 HD11 LEU A 40 -5.106 -1.599 3.452 1.00 0.86 H new ATOM 0 HD12 LEU A 40 -4.212 -0.355 4.359 1.00 0.86 H new ATOM 0 HD13 LEU A 40 -3.355 -1.778 3.719 1.00 0.86 H new ATOM 0 HD21 LEU A 40 -5.507 -3.808 4.418 1.00 1.32 H new ATOM 0 HD22 LEU A 40 -3.761 -4.018 4.691 1.00 1.32 H new ATOM 0 HD23 LEU A 40 -4.903 -4.219 6.040 1.00 1.32 H new ATOM 750 N THR A 41 -1.933 -3.431 8.614 1.00 0.54 N ATOM 751 CA THR A 41 -0.737 -3.851 9.340 1.00 0.49 C ATOM 752 C THR A 41 0.450 -3.852 8.378 1.00 0.47 C ATOM 753 O THR A 41 0.267 -4.215 7.221 1.00 0.59 O ATOM 754 CB THR A 41 -1.005 -5.267 9.880 1.00 0.57 C ATOM 755 OG1 THR A 41 -1.959 -5.902 9.048 1.00 0.79 O ATOM 756 CG2 THR A 41 -1.538 -5.206 11.312 1.00 0.74 C ATOM 0 H THR A 41 -2.261 -4.135 7.953 1.00 0.54 H new ATOM 0 HA THR A 41 -0.507 -3.177 10.165 1.00 0.49 H new ATOM 0 HB THR A 41 -0.072 -5.830 9.882 1.00 0.57 H new ATOM 0 HG1 THR A 41 -2.135 -6.806 9.383 1.00 0.79 H new ATOM 0 HG21 THR A 41 -1.721 -6.217 11.675 1.00 0.74 H new ATOM 0 HG22 THR A 41 -0.804 -4.717 11.953 1.00 0.74 H new ATOM 0 HG23 THR A 41 -2.469 -4.640 11.330 1.00 0.74 H new ATOM 764 N GLU A 42 1.659 -3.484 8.836 1.00 0.49 N ATOM 765 CA GLU A 42 2.869 -3.423 8.009 1.00 0.53 C ATOM 766 C GLU A 42 2.947 -4.559 6.988 1.00 0.52 C ATOM 767 O GLU A 42 3.074 -4.339 5.787 1.00 0.53 O ATOM 768 CB GLU A 42 4.127 -3.525 8.887 1.00 0.69 C ATOM 769 CG GLU A 42 4.622 -2.202 9.498 1.00 1.74 C ATOM 770 CD GLU A 42 6.117 -1.973 9.261 1.00 2.63 C ATOM 771 OE1 GLU A 42 6.830 -2.965 8.985 1.00 3.30 O ATOM 772 OE2 GLU A 42 6.526 -0.803 9.173 1.00 3.68 O ATOM 0 H GLU A 42 1.822 -3.217 9.807 1.00 0.49 H new ATOM 0 HA GLU A 42 2.819 -2.469 7.485 1.00 0.53 H new ATOM 0 HB2 GLU A 42 3.927 -4.226 9.697 1.00 0.69 H new ATOM 0 HB3 GLU A 42 4.932 -3.951 8.289 1.00 0.69 H new ATOM 0 HG2 GLU A 42 4.058 -1.374 9.070 1.00 1.74 H new ATOM 0 HG3 GLU A 42 4.423 -2.203 10.570 1.00 1.74 H new ATOM 779 N ARG A 43 2.925 -5.787 7.501 1.00 0.65 N ATOM 780 CA ARG A 43 2.904 -6.998 6.704 1.00 0.67 C ATOM 781 C ARG A 43 1.799 -6.955 5.640 1.00 0.63 C ATOM 782 O ARG A 43 2.071 -7.122 4.456 1.00 0.65 O ATOM 783 CB ARG A 43 2.743 -8.217 7.628 1.00 0.78 C ATOM 784 CG ARG A 43 3.549 -8.135 8.940 1.00 2.58 C ATOM 785 CD ARG A 43 4.997 -7.690 8.646 1.00 4.19 C ATOM 786 NE ARG A 43 5.956 -8.107 9.681 1.00 5.31 N ATOM 787 CZ ARG A 43 7.273 -7.842 9.622 1.00 7.03 C ATOM 788 NH1 ARG A 43 7.748 -7.039 8.662 1.00 8.03 N ATOM 789 NH2 ARG A 43 8.113 -8.382 10.512 1.00 8.10 N ATOM 0 H ARG A 43 2.921 -5.965 8.505 1.00 0.65 H new ATOM 0 HA ARG A 43 3.851 -7.081 6.170 1.00 0.67 H new ATOM 0 HB2 ARG A 43 1.687 -8.336 7.872 1.00 0.78 H new ATOM 0 HB3 ARG A 43 3.047 -9.112 7.085 1.00 0.78 H new ATOM 0 HG2 ARG A 43 3.075 -7.430 9.623 1.00 2.58 H new ATOM 0 HG3 ARG A 43 3.552 -9.106 9.435 1.00 2.58 H new ATOM 0 HD2 ARG A 43 5.308 -8.101 7.686 1.00 4.19 H new ATOM 0 HD3 ARG A 43 5.024 -6.604 8.552 1.00 4.19 H new ATOM 0 HE ARG A 43 5.603 -8.625 10.486 1.00 5.31 H new ATOM 0 HH11 ARG A 43 7.111 -6.630 7.978 1.00 8.03 H new ATOM 0 HH12 ARG A 43 8.746 -6.836 8.615 1.00 8.03 H new ATOM 0 HH21 ARG A 43 7.756 -8.999 11.241 1.00 8.10 H new ATOM 0 HH22 ARG A 43 9.111 -8.177 10.461 1.00 8.10 H new ATOM 803 N GLN A 44 0.554 -6.731 6.060 1.00 0.63 N ATOM 804 CA GLN A 44 -0.624 -6.782 5.203 1.00 0.67 C ATOM 805 C GLN A 44 -0.535 -5.728 4.093 1.00 0.56 C ATOM 806 O GLN A 44 -0.768 -6.022 2.919 1.00 0.56 O ATOM 807 CB GLN A 44 -1.867 -6.630 6.095 1.00 0.85 C ATOM 808 CG GLN A 44 -3.154 -7.096 5.409 1.00 1.17 C ATOM 809 CD GLN A 44 -4.203 -7.651 6.375 1.00 1.49 C ATOM 810 OE1 GLN A 44 -4.161 -7.410 7.578 1.00 2.81 O ATOM 811 NE2 GLN A 44 -5.154 -8.420 5.848 1.00 2.07 N ATOM 0 H GLN A 44 0.334 -6.504 7.030 1.00 0.63 H new ATOM 0 HA GLN A 44 -0.691 -7.739 4.685 1.00 0.67 H new ATOM 0 HB2 GLN A 44 -1.722 -7.202 7.011 1.00 0.85 H new ATOM 0 HB3 GLN A 44 -1.974 -5.585 6.385 1.00 0.85 H new ATOM 0 HG2 GLN A 44 -3.586 -6.259 4.860 1.00 1.17 H new ATOM 0 HG3 GLN A 44 -2.906 -7.864 4.676 1.00 1.17 H new ATOM 0 HE21 GLN A 44 -5.164 -8.603 4.845 1.00 2.07 H new ATOM 0 HE22 GLN A 44 -5.872 -8.826 6.448 1.00 2.07 H new ATOM 820 N ILE A 45 -0.128 -4.512 4.465 1.00 0.52 N ATOM 821 CA ILE A 45 0.231 -3.461 3.525 1.00 0.50 C ATOM 822 C ILE A 45 1.268 -3.995 2.549 1.00 0.48 C ATOM 823 O ILE A 45 1.085 -3.897 1.338 1.00 0.50 O ATOM 824 CB ILE A 45 0.745 -2.224 4.288 1.00 0.55 C ATOM 825 CG1 ILE A 45 -0.427 -1.650 5.100 1.00 0.77 C ATOM 826 CG2 ILE A 45 1.364 -1.190 3.333 1.00 0.53 C ATOM 827 CD1 ILE A 45 -0.420 -0.132 5.227 1.00 0.61 C ATOM 0 H ILE A 45 -0.039 -4.231 5.442 1.00 0.52 H new ATOM 0 HA ILE A 45 -0.646 -3.152 2.956 1.00 0.50 H new ATOM 0 HB ILE A 45 1.548 -2.506 4.969 1.00 0.55 H new ATOM 0 HG12 ILE A 45 -1.362 -1.959 4.634 1.00 0.77 H new ATOM 0 HG13 ILE A 45 -0.409 -2.086 6.099 1.00 0.77 H new ATOM 0 HG21 ILE A 45 1.716 -0.331 3.905 1.00 0.53 H new ATOM 0 HG22 ILE A 45 2.203 -1.641 2.803 1.00 0.53 H new ATOM 0 HG23 ILE A 45 0.613 -0.864 2.614 1.00 0.53 H new ATOM 0 HD11 ILE A 45 -1.281 0.188 5.814 1.00 0.61 H new ATOM 0 HD12 ILE A 45 0.497 0.187 5.723 1.00 0.61 H new ATOM 0 HD13 ILE A 45 -0.471 0.316 4.235 1.00 0.61 H new ATOM 839 N LYS A 46 2.360 -4.557 3.070 1.00 0.47 N ATOM 840 CA LYS A 46 3.422 -5.085 2.238 1.00 0.49 C ATOM 841 C LYS A 46 2.878 -6.125 1.253 1.00 0.49 C ATOM 842 O LYS A 46 3.299 -6.096 0.102 1.00 0.53 O ATOM 843 CB LYS A 46 4.593 -5.577 3.105 1.00 0.51 C ATOM 844 CG LYS A 46 5.890 -5.742 2.299 1.00 0.56 C ATOM 845 CD LYS A 46 7.096 -5.866 3.250 1.00 1.65 C ATOM 846 CE LYS A 46 8.069 -4.682 3.121 1.00 2.53 C ATOM 847 NZ LYS A 46 8.857 -4.734 1.870 1.00 3.54 N ATOM 0 H LYS A 46 2.525 -4.655 4.072 1.00 0.47 H new ATOM 0 HA LYS A 46 3.832 -4.289 1.616 1.00 0.49 H new ATOM 0 HB2 LYS A 46 4.761 -4.871 3.918 1.00 0.51 H new ATOM 0 HB3 LYS A 46 4.328 -6.531 3.561 1.00 0.51 H new ATOM 0 HG2 LYS A 46 5.824 -6.628 1.667 1.00 0.56 H new ATOM 0 HG3 LYS A 46 6.026 -4.887 1.637 1.00 0.56 H new ATOM 0 HD2 LYS A 46 6.739 -5.929 4.278 1.00 1.65 H new ATOM 0 HD3 LYS A 46 7.627 -6.794 3.039 1.00 1.65 H new ATOM 0 HE2 LYS A 46 7.508 -3.748 3.155 1.00 2.53 H new ATOM 0 HE3 LYS A 46 8.747 -4.678 3.974 1.00 2.53 H new ATOM 0 HZ1 LYS A 46 9.498 -3.916 1.829 1.00 3.54 H new ATOM 0 HZ2 LYS A 46 9.414 -5.612 1.847 1.00 3.54 H new ATOM 0 HZ3 LYS A 46 8.214 -4.711 1.053 1.00 3.54 H new ATOM 861 N ILE A 47 1.935 -6.987 1.657 1.00 0.47 N ATOM 862 CA ILE A 47 1.287 -7.947 0.756 1.00 0.47 C ATOM 863 C ILE A 47 0.513 -7.219 -0.350 1.00 0.42 C ATOM 864 O ILE A 47 0.723 -7.494 -1.534 1.00 0.40 O ATOM 865 CB ILE A 47 0.374 -8.937 1.511 1.00 0.55 C ATOM 866 CG1 ILE A 47 1.068 -9.685 2.667 1.00 0.62 C ATOM 867 CG2 ILE A 47 -0.226 -9.962 0.532 1.00 0.84 C ATOM 868 CD1 ILE A 47 2.532 -10.064 2.413 1.00 1.82 C ATOM 0 H ILE A 47 1.600 -7.038 2.619 1.00 0.47 H new ATOM 0 HA ILE A 47 2.079 -8.537 0.294 1.00 0.47 H new ATOM 0 HB ILE A 47 -0.408 -8.325 1.961 1.00 0.55 H new ATOM 0 HG12 ILE A 47 1.020 -9.064 3.561 1.00 0.62 H new ATOM 0 HG13 ILE A 47 0.506 -10.594 2.880 1.00 0.62 H new ATOM 0 HG21 ILE A 47 -0.868 -10.654 1.078 1.00 0.84 H new ATOM 0 HG22 ILE A 47 -0.814 -9.442 -0.224 1.00 0.84 H new ATOM 0 HG23 ILE A 47 0.578 -10.517 0.049 1.00 0.84 H new ATOM 0 HD11 ILE A 47 2.929 -10.585 3.284 1.00 1.82 H new ATOM 0 HD12 ILE A 47 2.593 -10.715 1.541 1.00 1.82 H new ATOM 0 HD13 ILE A 47 3.116 -9.161 2.233 1.00 1.82 H new ATOM 880 N TRP A 48 -0.392 -6.301 0.012 1.00 0.43 N ATOM 881 CA TRP A 48 -1.172 -5.576 -0.990 1.00 0.42 C ATOM 882 C TRP A 48 -0.233 -4.883 -1.983 1.00 0.38 C ATOM 883 O TRP A 48 -0.348 -5.052 -3.203 1.00 0.37 O ATOM 884 CB TRP A 48 -2.124 -4.580 -0.316 1.00 0.47 C ATOM 885 CG TRP A 48 -3.034 -3.872 -1.274 1.00 0.50 C ATOM 886 CD1 TRP A 48 -4.314 -4.213 -1.538 1.00 0.68 C ATOM 887 CD2 TRP A 48 -2.730 -2.750 -2.161 1.00 0.46 C ATOM 888 NE1 TRP A 48 -4.819 -3.394 -2.525 1.00 0.73 N ATOM 889 CE2 TRP A 48 -3.886 -2.471 -2.948 1.00 0.57 C ATOM 890 CE3 TRP A 48 -1.600 -1.927 -2.367 1.00 0.41 C ATOM 891 CZ2 TRP A 48 -3.914 -1.441 -3.900 1.00 0.56 C ATOM 892 CZ3 TRP A 48 -1.595 -0.931 -3.357 1.00 0.42 C ATOM 893 CH2 TRP A 48 -2.760 -0.670 -4.096 1.00 0.46 C ATOM 0 H TRP A 48 -0.598 -6.047 0.978 1.00 0.43 H new ATOM 0 HA TRP A 48 -1.786 -6.284 -1.547 1.00 0.42 H new ATOM 0 HB2 TRP A 48 -2.728 -5.110 0.420 1.00 0.47 H new ATOM 0 HB3 TRP A 48 -1.536 -3.840 0.227 1.00 0.47 H new ATOM 0 HD1 TRP A 48 -4.859 -5.007 -1.050 1.00 0.68 H new ATOM 0 HE1 TRP A 48 -5.766 -3.462 -2.897 1.00 0.73 H new ATOM 0 HE3 TRP A 48 -0.724 -2.067 -1.751 1.00 0.41 H new ATOM 0 HZ2 TRP A 48 -4.809 -1.246 -4.472 1.00 0.56 H new ATOM 0 HZ3 TRP A 48 -0.695 -0.366 -3.550 1.00 0.42 H new ATOM 0 HH2 TRP A 48 -2.767 0.131 -4.821 1.00 0.46 H new ATOM 904 N PHE A 49 0.733 -4.135 -1.443 1.00 0.39 N ATOM 905 CA PHE A 49 1.775 -3.493 -2.224 1.00 0.39 C ATOM 906 C PHE A 49 2.494 -4.523 -3.086 1.00 0.39 C ATOM 907 O PHE A 49 2.763 -4.250 -4.249 1.00 0.39 O ATOM 908 CB PHE A 49 2.761 -2.729 -1.326 1.00 0.46 C ATOM 909 CG PHE A 49 2.457 -1.249 -1.198 1.00 0.53 C ATOM 910 CD1 PHE A 49 2.976 -0.356 -2.155 1.00 1.46 C ATOM 911 CD2 PHE A 49 1.662 -0.767 -0.147 1.00 1.99 C ATOM 912 CE1 PHE A 49 2.647 1.008 -2.099 1.00 1.42 C ATOM 913 CE2 PHE A 49 1.408 0.611 -0.043 1.00 2.08 C ATOM 914 CZ PHE A 49 1.826 1.479 -1.064 1.00 0.76 C ATOM 0 H PHE A 49 0.808 -3.961 -0.441 1.00 0.39 H new ATOM 0 HA PHE A 49 1.308 -2.759 -2.881 1.00 0.39 H new ATOM 0 HB2 PHE A 49 2.755 -3.178 -0.333 1.00 0.46 H new ATOM 0 HB3 PHE A 49 3.768 -2.850 -1.725 1.00 0.46 H new ATOM 0 HD1 PHE A 49 3.629 -0.721 -2.934 1.00 1.46 H new ATOM 0 HD2 PHE A 49 1.248 -1.452 0.578 1.00 1.99 H new ATOM 0 HE1 PHE A 49 3.023 1.689 -2.848 1.00 1.42 H new ATOM 0 HE2 PHE A 49 0.892 1.002 0.821 1.00 2.08 H new ATOM 0 HZ PHE A 49 1.514 2.513 -1.052 1.00 0.76 H new ATOM 924 N GLN A 50 2.815 -5.698 -2.539 1.00 0.43 N ATOM 925 CA GLN A 50 3.471 -6.765 -3.277 1.00 0.48 C ATOM 926 C GLN A 50 2.682 -7.102 -4.531 1.00 0.45 C ATOM 927 O GLN A 50 3.262 -7.155 -5.604 1.00 0.48 O ATOM 928 CB GLN A 50 3.685 -8.010 -2.400 1.00 0.55 C ATOM 929 CG GLN A 50 5.174 -8.244 -2.142 1.00 0.66 C ATOM 930 CD GLN A 50 5.399 -9.389 -1.162 1.00 0.92 C ATOM 931 OE1 GLN A 50 5.637 -9.156 0.019 1.00 1.93 O ATOM 932 NE2 GLN A 50 5.352 -10.624 -1.649 1.00 2.01 N ATOM 0 H GLN A 50 2.623 -5.931 -1.565 1.00 0.43 H new ATOM 0 HA GLN A 50 4.458 -6.412 -3.577 1.00 0.48 H new ATOM 0 HB2 GLN A 50 3.162 -7.886 -1.452 1.00 0.55 H new ATOM 0 HB3 GLN A 50 3.255 -8.884 -2.890 1.00 0.55 H new ATOM 0 HG2 GLN A 50 5.677 -8.466 -3.083 1.00 0.66 H new ATOM 0 HG3 GLN A 50 5.623 -7.333 -1.747 1.00 0.66 H new ATOM 0 HE21 GLN A 50 5.151 -10.775 -2.637 1.00 2.01 H new ATOM 0 HE22 GLN A 50 5.517 -11.421 -1.034 1.00 2.01 H new ATOM 941 N ASN A 51 1.374 -7.301 -4.404 1.00 0.48 N ATOM 942 CA ASN A 51 0.506 -7.622 -5.536 1.00 0.54 C ATOM 943 C ASN A 51 0.529 -6.494 -6.573 1.00 0.53 C ATOM 944 O ASN A 51 0.694 -6.727 -7.775 1.00 0.60 O ATOM 945 CB ASN A 51 -0.927 -7.851 -5.006 1.00 0.64 C ATOM 946 CG ASN A 51 -1.610 -9.069 -5.620 1.00 0.74 C ATOM 947 OD1 ASN A 51 -1.461 -9.350 -6.807 1.00 1.04 O ATOM 948 ND2 ASN A 51 -2.377 -9.790 -4.803 1.00 0.80 N ATOM 0 H ASN A 51 0.883 -7.244 -3.512 1.00 0.48 H new ATOM 0 HA ASN A 51 0.863 -8.526 -6.029 1.00 0.54 H new ATOM 0 HB2 ASN A 51 -0.892 -7.970 -3.923 1.00 0.64 H new ATOM 0 HB3 ASN A 51 -1.528 -6.965 -5.210 1.00 0.64 H new ATOM 0 HD21 ASN A 51 -2.868 -10.611 -5.157 1.00 0.80 H new ATOM 0 HD22 ASN A 51 -2.473 -9.521 -3.824 1.00 0.80 H new ATOM 955 N ARG A 52 0.251 -5.269 -6.125 1.00 0.50 N ATOM 956 CA ARG A 52 0.131 -4.129 -7.025 1.00 0.46 C ATOM 957 C ARG A 52 1.468 -3.949 -7.767 1.00 0.47 C ATOM 958 O ARG A 52 1.526 -3.861 -8.991 1.00 0.46 O ATOM 959 CB ARG A 52 -0.282 -2.905 -6.189 1.00 0.52 C ATOM 960 CG ARG A 52 -0.586 -1.646 -7.017 1.00 0.80 C ATOM 961 CD ARG A 52 -2.071 -1.245 -7.117 1.00 1.34 C ATOM 962 NE ARG A 52 -2.680 -1.318 -8.451 1.00 1.59 N ATOM 963 CZ ARG A 52 -2.365 -0.544 -9.500 1.00 2.77 C ATOM 964 NH1 ARG A 52 -1.240 0.175 -9.488 1.00 4.01 N ATOM 965 NH2 ARG A 52 -3.195 -0.478 -10.540 1.00 3.55 N ATOM 0 H ARG A 52 0.105 -5.044 -5.141 1.00 0.50 H new ATOM 0 HA ARG A 52 -0.635 -4.275 -7.787 1.00 0.46 H new ATOM 0 HB2 ARG A 52 -1.164 -3.161 -5.602 1.00 0.52 H new ATOM 0 HB3 ARG A 52 0.516 -2.677 -5.482 1.00 0.52 H new ATOM 0 HG2 ARG A 52 -0.033 -0.811 -6.588 1.00 0.80 H new ATOM 0 HG3 ARG A 52 -0.202 -1.797 -8.026 1.00 0.80 H new ATOM 0 HD2 ARG A 52 -2.643 -1.885 -6.445 1.00 1.34 H new ATOM 0 HD3 ARG A 52 -2.174 -0.224 -6.750 1.00 1.34 H new ATOM 0 HE ARG A 52 -3.407 -2.019 -8.592 1.00 1.59 H new ATOM 0 HH11 ARG A 52 -0.619 0.136 -8.680 1.00 4.01 H new ATOM 0 HH12 ARG A 52 -1.002 0.763 -10.287 1.00 4.01 H new ATOM 0 HH21 ARG A 52 -4.063 -1.014 -10.535 1.00 3.55 H new ATOM 0 HH22 ARG A 52 -2.963 0.108 -11.342 1.00 3.55 H new ATOM 979 N ARG A 53 2.552 -3.899 -6.980 1.00 0.64 N ATOM 980 CA ARG A 53 3.934 -3.753 -7.422 1.00 0.70 C ATOM 981 C ARG A 53 4.337 -4.909 -8.336 1.00 0.72 C ATOM 982 O ARG A 53 5.040 -4.695 -9.320 1.00 0.85 O ATOM 983 CB ARG A 53 4.869 -3.680 -6.206 1.00 0.96 C ATOM 984 CG ARG A 53 6.300 -3.294 -6.607 1.00 1.04 C ATOM 985 CD ARG A 53 7.234 -3.228 -5.388 1.00 1.42 C ATOM 986 NE ARG A 53 7.172 -4.436 -4.542 1.00 2.48 N ATOM 987 CZ ARG A 53 7.660 -5.653 -4.846 1.00 3.55 C ATOM 988 NH1 ARG A 53 8.240 -5.867 -6.029 1.00 3.93 N ATOM 989 NH2 ARG A 53 7.568 -6.652 -3.963 1.00 5.12 N ATOM 0 H ARG A 53 2.477 -3.963 -5.965 1.00 0.64 H new ATOM 0 HA ARG A 53 4.020 -2.827 -7.990 1.00 0.70 H new ATOM 0 HB2 ARG A 53 4.482 -2.951 -5.494 1.00 0.96 H new ATOM 0 HB3 ARG A 53 4.882 -4.645 -5.699 1.00 0.96 H new ATOM 0 HG2 ARG A 53 6.686 -4.020 -7.322 1.00 1.04 H new ATOM 0 HG3 ARG A 53 6.289 -2.327 -7.110 1.00 1.04 H new ATOM 0 HD2 ARG A 53 8.259 -3.085 -5.731 1.00 1.42 H new ATOM 0 HD3 ARG A 53 6.974 -2.357 -4.786 1.00 1.42 H new ATOM 0 HE ARG A 53 6.713 -4.339 -3.636 1.00 2.48 H new ATOM 0 HH11 ARG A 53 8.314 -5.107 -6.705 1.00 3.93 H new ATOM 0 HH12 ARG A 53 8.609 -6.790 -6.257 1.00 3.93 H new ATOM 0 HH21 ARG A 53 7.127 -6.493 -3.057 1.00 5.12 H new ATOM 0 HH22 ARG A 53 7.938 -7.574 -4.195 1.00 5.12 H new ATOM 1003 N MET A 54 3.910 -6.129 -8.007 1.00 0.69 N ATOM 1004 CA MET A 54 4.060 -7.288 -8.869 1.00 0.76 C ATOM 1005 C MET A 54 3.464 -6.939 -10.231 1.00 0.84 C ATOM 1006 O MET A 54 4.132 -7.100 -11.248 1.00 1.01 O ATOM 1007 CB MET A 54 3.421 -8.537 -8.227 1.00 0.76 C ATOM 1008 CG MET A 54 3.079 -9.615 -9.257 1.00 0.96 C ATOM 1009 SD MET A 54 2.518 -11.215 -8.624 1.00 1.18 S ATOM 1010 CE MET A 54 0.733 -10.979 -8.777 1.00 3.13 C ATOM 0 H MET A 54 3.446 -6.336 -7.123 1.00 0.69 H new ATOM 0 HA MET A 54 5.112 -7.540 -9.006 1.00 0.76 H new ATOM 0 HB2 MET A 54 4.105 -8.951 -7.486 1.00 0.76 H new ATOM 0 HB3 MET A 54 2.515 -8.245 -7.696 1.00 0.76 H new ATOM 0 HG2 MET A 54 2.304 -9.221 -9.914 1.00 0.96 H new ATOM 0 HG3 MET A 54 3.962 -9.786 -9.873 1.00 0.96 H new ATOM 0 HE1 MET A 54 0.214 -11.752 -8.210 1.00 3.13 H new ATOM 0 HE2 MET A 54 0.461 -9.998 -8.386 1.00 3.13 H new ATOM 0 HE3 MET A 54 0.446 -11.044 -9.827 1.00 3.13 H new ATOM 1020 N LYS A 55 2.220 -6.447 -10.261 1.00 0.78 N ATOM 1021 CA LYS A 55 1.597 -6.089 -11.529 1.00 0.95 C ATOM 1022 C LYS A 55 2.406 -5.008 -12.260 1.00 1.03 C ATOM 1023 O LYS A 55 2.799 -5.208 -13.401 1.00 1.24 O ATOM 1024 CB LYS A 55 0.133 -5.669 -11.355 1.00 1.07 C ATOM 1025 CG LYS A 55 -0.630 -5.981 -12.654 1.00 1.48 C ATOM 1026 CD LYS A 55 -1.767 -7.009 -12.554 1.00 1.75 C ATOM 1027 CE LYS A 55 -1.419 -8.322 -11.827 1.00 2.73 C ATOM 1028 NZ LYS A 55 -1.661 -8.253 -10.366 1.00 3.69 N ATOM 0 H LYS A 55 1.639 -6.292 -9.437 1.00 0.78 H new ATOM 0 HA LYS A 55 1.598 -6.985 -12.150 1.00 0.95 H new ATOM 0 HB2 LYS A 55 -0.315 -6.202 -10.517 1.00 1.07 H new ATOM 0 HB3 LYS A 55 0.070 -4.605 -11.127 1.00 1.07 H new ATOM 0 HG2 LYS A 55 -1.046 -5.049 -13.037 1.00 1.48 H new ATOM 0 HG3 LYS A 55 0.087 -6.337 -13.393 1.00 1.48 H new ATOM 0 HD2 LYS A 55 -2.609 -6.544 -12.041 1.00 1.75 H new ATOM 0 HD3 LYS A 55 -2.102 -7.251 -13.562 1.00 1.75 H new ATOM 0 HE2 LYS A 55 -2.010 -9.134 -12.250 1.00 2.73 H new ATOM 0 HE3 LYS A 55 -0.371 -8.564 -12.006 1.00 2.73 H new ATOM 0 HZ1 LYS A 55 -0.761 -8.373 -9.859 1.00 3.69 H new ATOM 0 HZ2 LYS A 55 -2.073 -7.329 -10.126 1.00 3.69 H new ATOM 0 HZ3 LYS A 55 -2.319 -9.009 -10.087 1.00 3.69 H new ATOM 1042 N TRP A 56 2.765 -3.934 -11.553 1.00 0.93 N ATOM 1043 CA TRP A 56 3.752 -2.956 -11.999 1.00 1.08 C ATOM 1044 C TRP A 56 4.979 -3.578 -12.695 1.00 1.24 C ATOM 1045 O TRP A 56 5.170 -3.337 -13.890 1.00 1.43 O ATOM 1046 CB TRP A 56 4.139 -2.051 -10.823 1.00 1.01 C ATOM 1047 CG TRP A 56 4.314 -0.605 -11.161 1.00 1.20 C ATOM 1048 CD1 TRP A 56 3.332 0.242 -11.527 1.00 1.26 C ATOM 1049 CD2 TRP A 56 5.563 0.148 -11.293 1.00 1.43 C ATOM 1050 NE1 TRP A 56 3.873 1.474 -11.826 1.00 1.45 N ATOM 1051 CE2 TRP A 56 5.247 1.456 -11.759 1.00 1.52 C ATOM 1052 CE3 TRP A 56 6.936 -0.147 -11.110 1.00 1.62 C ATOM 1053 CZ2 TRP A 56 6.228 2.413 -12.053 1.00 1.72 C ATOM 1054 CZ3 TRP A 56 7.930 0.815 -11.381 1.00 1.86 C ATOM 1055 CH2 TRP A 56 7.580 2.089 -11.863 1.00 1.87 C ATOM 0 H TRP A 56 2.369 -3.718 -10.638 1.00 0.93 H new ATOM 0 HA TRP A 56 3.286 -2.351 -12.777 1.00 1.08 H new ATOM 0 HB2 TRP A 56 3.373 -2.137 -10.052 1.00 1.01 H new ATOM 0 HB3 TRP A 56 5.069 -2.421 -10.391 1.00 1.01 H new ATOM 0 HD1 TRP A 56 2.282 -0.006 -11.578 1.00 1.26 H new ATOM 0 HE1 TRP A 56 3.322 2.298 -12.067 1.00 1.45 H new ATOM 0 HE3 TRP A 56 7.226 -1.125 -10.757 1.00 1.62 H new ATOM 0 HZ2 TRP A 56 5.947 3.388 -12.421 1.00 1.72 H new ATOM 0 HZ3 TRP A 56 8.969 0.572 -11.217 1.00 1.86 H new ATOM 0 HH2 TRP A 56 8.348 2.815 -12.086 1.00 1.87 H new