USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 238 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 HIS : no HD1:sc=-0.00317 X(o=-0.0032,f=0) USER MOD Single : A 21 MET CE :methyl -160:sc= -0.544 (180deg=-1.07) USER MOD Single : A 26 GLN : amide:sc= -0.0196 X(o=-0.02,f=-0.029) USER MOD Single : A 29 GLN : amide:sc= -0.357 K(o=-0.36,f=-3!) USER MOD Single : A 30 GLN : amide:sc= 0.412 X(o=0.41,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.112 K(o=-0.11,f=-1) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -1.396 10.629 -12.832 1.00 0.75 N ATOM 187 CA HIS A 13 -0.390 11.068 -11.874 1.00 0.68 C ATOM 188 C HIS A 13 -0.768 10.605 -10.463 1.00 0.57 C ATOM 189 O HIS A 13 0.070 10.082 -9.729 1.00 0.52 O ATOM 190 CB HIS A 13 -0.195 12.590 -11.965 1.00 0.74 C ATOM 191 CG HIS A 13 1.259 12.992 -11.955 1.00 1.12 C ATOM 192 ND1 HIS A 13 1.897 13.736 -12.926 1.00 2.07 N ATOM 193 CD2 HIS A 13 2.195 12.642 -11.019 1.00 1.90 C ATOM 194 CE1 HIS A 13 3.191 13.831 -12.575 1.00 2.16 C ATOM 195 NE2 HIS A 13 3.420 13.181 -11.423 1.00 2.04 N ATOM 0 HA HIS A 13 0.569 10.610 -12.116 1.00 0.68 H new ATOM 0 HB2 HIS A 13 -0.663 12.958 -12.878 1.00 0.74 H new ATOM 0 HB3 HIS A 13 -0.706 13.068 -11.129 1.00 0.74 H new ATOM 0 HD2 HIS A 13 2.019 12.056 -10.129 1.00 1.90 H new ATOM 0 HE1 HIS A 13 3.944 14.358 -13.142 1.00 2.16 H new ATOM 0 HE2 HIS A 13 4.313 13.097 -10.937 1.00 2.04 H new ATOM 203 N LEU A 14 -2.040 10.763 -10.090 1.00 0.58 N ATOM 204 CA LEU A 14 -2.581 10.431 -8.772 1.00 0.53 C ATOM 205 C LEU A 14 -2.606 8.915 -8.532 1.00 0.62 C ATOM 206 O LEU A 14 -2.880 8.469 -7.426 1.00 0.64 O ATOM 207 CB LEU A 14 -3.939 11.155 -8.575 1.00 0.69 C ATOM 208 CG LEU A 14 -5.163 10.300 -8.190 1.00 1.77 C ATOM 209 CD1 LEU A 14 -5.206 9.967 -6.693 1.00 2.50 C ATOM 210 CD2 LEU A 14 -6.457 11.059 -8.505 1.00 2.75 C ATOM 0 H LEU A 14 -2.747 11.140 -10.722 1.00 0.58 H new ATOM 0 HA LEU A 14 -1.920 10.803 -7.989 1.00 0.53 H new ATOM 0 HB2 LEU A 14 -3.805 11.913 -7.804 1.00 0.69 H new ATOM 0 HB3 LEU A 14 -4.175 11.680 -9.501 1.00 0.69 H new ATOM 0 HG LEU A 14 -5.076 9.379 -8.766 1.00 1.77 H new ATOM 0 HD11 LEU A 14 -6.088 9.364 -6.480 1.00 2.50 H new ATOM 0 HD12 LEU A 14 -4.310 9.410 -6.418 1.00 2.50 H new ATOM 0 HD13 LEU A 14 -5.250 10.891 -6.116 1.00 2.50 H new ATOM 0 HD21 LEU A 14 -7.315 10.446 -8.229 1.00 2.75 H new ATOM 0 HD22 LEU A 14 -6.480 11.990 -7.939 1.00 2.75 H new ATOM 0 HD23 LEU A 14 -6.498 11.281 -9.571 1.00 2.75 H new ATOM 235 N ARG A 16 0.100 7.347 -8.338 1.00 0.58 N ATOM 236 CA ARG A 16 1.156 7.222 -7.340 1.00 0.48 C ATOM 237 C ARG A 16 0.680 7.615 -5.935 1.00 0.39 C ATOM 238 O ARG A 16 1.465 7.649 -4.998 1.00 0.57 O ATOM 239 CB ARG A 16 2.424 7.977 -7.762 1.00 0.58 C ATOM 240 CG ARG A 16 3.345 7.088 -8.606 1.00 0.77 C ATOM 241 CD ARG A 16 2.789 6.741 -9.988 1.00 0.93 C ATOM 242 NE ARG A 16 3.799 6.005 -10.761 1.00 1.16 N ATOM 243 CZ ARG A 16 3.610 5.421 -11.949 1.00 1.43 C ATOM 244 NH1 ARG A 16 2.416 5.472 -12.539 1.00 2.05 N ATOM 245 NH2 ARG A 16 4.622 4.788 -12.546 1.00 1.70 N ATOM 0 HA ARG A 16 1.420 6.166 -7.285 1.00 0.48 H new ATOM 0 HB2 ARG A 16 2.149 8.865 -8.332 1.00 0.58 H new ATOM 0 HB3 ARG A 16 2.958 8.320 -6.876 1.00 0.58 H new ATOM 0 HG2 ARG A 16 4.304 7.591 -8.729 1.00 0.77 H new ATOM 0 HG3 ARG A 16 3.537 6.163 -8.062 1.00 0.77 H new ATOM 0 HD2 ARG A 16 1.886 6.139 -9.886 1.00 0.93 H new ATOM 0 HD3 ARG A 16 2.507 7.652 -10.516 1.00 0.93 H new ATOM 0 HE ARG A 16 4.731 5.933 -10.353 1.00 1.16 H new ATOM 0 HH11 ARG A 16 1.643 5.958 -12.084 1.00 2.05 H new ATOM 0 HH12 ARG A 16 2.275 5.025 -13.445 1.00 2.05 H new ATOM 0 HH21 ARG A 16 5.537 4.751 -12.096 1.00 1.70 H new ATOM 0 HH22 ARG A 16 4.481 4.342 -13.452 1.00 1.70 H new ATOM 259 N GLU A 17 -0.615 7.842 -5.753 1.00 0.38 N ATOM 260 CA GLU A 17 -1.269 7.932 -4.477 1.00 0.43 C ATOM 261 C GLU A 17 -2.148 6.686 -4.327 1.00 0.60 C ATOM 262 O GLU A 17 -1.913 5.840 -3.471 1.00 0.62 O ATOM 263 CB GLU A 17 -2.068 9.228 -4.431 1.00 0.51 C ATOM 264 CG GLU A 17 -1.442 10.299 -3.536 1.00 0.60 C ATOM 265 CD GLU A 17 -2.519 11.260 -3.037 1.00 1.60 C ATOM 266 OE1 GLU A 17 -3.064 12.000 -3.886 1.00 2.86 O ATOM 267 OE2 GLU A 17 -2.804 11.212 -1.820 1.00 2.41 O ATOM 0 H GLU A 17 -1.257 7.973 -6.535 1.00 0.38 H new ATOM 0 HA GLU A 17 -0.565 7.959 -3.645 1.00 0.43 H new ATOM 0 HB2 GLU A 17 -2.165 9.622 -5.443 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -3.076 9.012 -4.075 1.00 0.51 H new ATOM 0 HG2 GLU A 17 -0.942 9.829 -2.689 1.00 0.60 H new ATOM 0 HG3 GLU A 17 -0.682 10.849 -4.091 1.00 0.60 H new ATOM 274 N VAL A 18 -3.135 6.488 -5.196 1.00 0.72 N ATOM 275 CA VAL A 18 -4.139 5.462 -4.903 1.00 0.88 C ATOM 276 C VAL A 18 -3.617 4.055 -5.189 1.00 0.89 C ATOM 277 O VAL A 18 -4.282 3.077 -4.862 1.00 1.02 O ATOM 278 CB VAL A 18 -5.441 5.740 -5.691 1.00 1.09 C ATOM 279 CG1 VAL A 18 -5.762 4.780 -6.850 1.00 1.27 C ATOM 280 CG2 VAL A 18 -6.633 5.675 -4.746 1.00 1.29 C ATOM 0 H VAL A 18 -3.263 6.996 -6.071 1.00 0.72 H new ATOM 0 HA VAL A 18 -4.359 5.511 -3.837 1.00 0.88 H new ATOM 0 HB VAL A 18 -5.267 6.723 -6.129 1.00 1.09 H new ATOM 0 HG11 VAL A 18 -6.697 5.080 -7.322 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -4.957 4.814 -7.584 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -5.859 3.765 -6.465 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -7.550 5.871 -5.302 1.00 1.29 H new ATOM 0 HG22 VAL A 18 -6.687 4.684 -4.296 1.00 1.29 H new ATOM 0 HG23 VAL A 18 -6.517 6.424 -3.962 1.00 1.29 H new ATOM 290 N LEU A 19 -2.429 3.940 -5.782 1.00 0.80 N ATOM 291 CA LEU A 19 -1.788 2.683 -6.084 1.00 0.85 C ATOM 292 C LEU A 19 -0.475 2.587 -5.336 1.00 0.68 C ATOM 293 O LEU A 19 -0.215 1.550 -4.754 1.00 0.67 O ATOM 294 CB LEU A 19 -1.638 2.520 -7.597 1.00 1.00 C ATOM 295 CG LEU A 19 -1.501 1.047 -8.008 1.00 1.12 C ATOM 296 CD1 LEU A 19 -2.135 0.852 -9.387 1.00 1.41 C ATOM 297 CD2 LEU A 19 -0.036 0.603 -8.074 1.00 1.11 C ATOM 0 H LEU A 19 -1.879 4.749 -6.070 1.00 0.80 H new ATOM 0 HA LEU A 19 -2.406 1.852 -5.745 1.00 0.85 H new ATOM 0 HB2 LEU A 19 -2.503 2.956 -8.096 1.00 1.00 H new ATOM 0 HB3 LEU A 19 -0.762 3.074 -7.936 1.00 1.00 H new ATOM 0 HG LEU A 19 -2.005 0.443 -7.254 1.00 1.12 H new ATOM 0 HD11 LEU A 19 -2.042 -0.192 -9.686 1.00 1.41 H new ATOM 0 HD12 LEU A 19 -3.190 1.124 -9.344 1.00 1.41 H new ATOM 0 HD13 LEU A 19 -1.626 1.485 -10.114 1.00 1.41 H new ATOM 0 HD21 LEU A 19 0.014 -0.445 -8.368 1.00 1.11 H new ATOM 0 HD22 LEU A 19 0.496 1.211 -8.806 1.00 1.11 H new ATOM 0 HD23 LEU A 19 0.426 0.727 -7.095 1.00 1.11 H new ATOM 309 N GLU A 20 0.359 3.624 -5.313 1.00 0.56 N ATOM 310 CA GLU A 20 1.594 3.555 -4.540 1.00 0.46 C ATOM 311 C GLU A 20 1.295 3.640 -3.052 1.00 0.30 C ATOM 312 O GLU A 20 1.796 2.823 -2.290 1.00 0.30 O ATOM 313 CB GLU A 20 2.596 4.638 -4.946 1.00 0.49 C ATOM 314 CG GLU A 20 4.034 4.190 -4.660 1.00 0.71 C ATOM 315 CD GLU A 20 5.052 5.228 -5.138 1.00 1.99 C ATOM 316 OE1 GLU A 20 5.116 5.437 -6.372 1.00 2.95 O ATOM 317 OE2 GLU A 20 5.766 5.782 -4.274 1.00 3.17 O ATOM 0 H GLU A 20 0.207 4.502 -5.809 1.00 0.56 H new ATOM 0 HA GLU A 20 2.056 2.592 -4.758 1.00 0.46 H new ATOM 0 HB2 GLU A 20 2.485 4.862 -6.007 1.00 0.49 H new ATOM 0 HB3 GLU A 20 2.383 5.558 -4.402 1.00 0.49 H new ATOM 0 HG2 GLU A 20 4.158 4.024 -3.590 1.00 0.71 H new ATOM 0 HG3 GLU A 20 4.224 3.238 -5.155 1.00 0.71 H new ATOM 324 N MET A 21 0.475 4.603 -2.626 1.00 0.27 N ATOM 325 CA MET A 21 0.128 4.738 -1.220 1.00 0.33 C ATOM 326 C MET A 21 -0.688 3.531 -0.815 1.00 0.43 C ATOM 327 O MET A 21 -0.377 2.901 0.182 1.00 0.45 O ATOM 328 CB MET A 21 -0.684 6.000 -0.911 1.00 0.52 C ATOM 329 CG MET A 21 -0.194 6.668 0.375 1.00 0.78 C ATOM 330 SD MET A 21 -1.391 7.778 1.171 1.00 2.68 S ATOM 331 CE MET A 21 -2.262 8.456 -0.268 1.00 2.86 C ATOM 0 H MET A 21 0.043 5.296 -3.237 1.00 0.27 H new ATOM 0 HA MET A 21 1.061 4.814 -0.662 1.00 0.33 H new ATOM 0 HB2 MET A 21 -0.604 6.701 -1.742 1.00 0.52 H new ATOM 0 HB3 MET A 21 -1.739 5.743 -0.812 1.00 0.52 H new ATOM 0 HG2 MET A 21 0.086 5.891 1.086 1.00 0.78 H new ATOM 0 HG3 MET A 21 0.710 7.235 0.150 1.00 0.78 H new ATOM 0 HE1 MET A 21 -2.760 9.384 0.012 1.00 2.86 H new ATOM 0 HE2 MET A 21 -1.547 8.654 -1.066 1.00 2.86 H new ATOM 0 HE3 MET A 21 -3.004 7.737 -0.616 1.00 2.86 H new ATOM 341 N ALA A 22 -1.740 3.205 -1.571 1.00 0.54 N ATOM 342 CA ALA A 22 -2.561 2.055 -1.196 1.00 0.66 C ATOM 343 C ALA A 22 -1.718 0.780 -1.130 1.00 0.59 C ATOM 344 O ALA A 22 -1.830 -0.003 -0.188 1.00 0.61 O ATOM 345 CB ALA A 22 -3.725 1.876 -2.168 1.00 0.83 C ATOM 0 H ALA A 22 -2.034 3.699 -2.413 1.00 0.54 H new ATOM 0 HA ALA A 22 -2.970 2.246 -0.204 1.00 0.66 H new ATOM 0 HB1 ALA A 22 -4.321 1.014 -1.867 1.00 0.83 H new ATOM 0 HB2 ALA A 22 -4.349 2.770 -2.157 1.00 0.83 H new ATOM 0 HB3 ALA A 22 -3.338 1.716 -3.174 1.00 0.83 H new ATOM 351 N ARG A 23 -0.870 0.549 -2.136 1.00 0.55 N ATOM 352 CA ARG A 23 -0.072 -0.667 -2.189 1.00 0.58 C ATOM 353 C ARG A 23 0.927 -0.700 -1.049 1.00 0.41 C ATOM 354 O ARG A 23 1.192 -1.769 -0.521 1.00 0.42 O ATOM 355 CB ARG A 23 0.640 -0.797 -3.536 1.00 0.71 C ATOM 356 CG ARG A 23 1.461 -2.079 -3.629 1.00 1.65 C ATOM 357 CD ARG A 23 2.003 -2.247 -5.052 1.00 2.06 C ATOM 358 NE ARG A 23 1.756 -3.600 -5.571 1.00 2.00 N ATOM 359 CZ ARG A 23 1.753 -3.934 -6.867 1.00 2.58 C ATOM 360 NH1 ARG A 23 2.069 -3.025 -7.792 1.00 3.61 N ATOM 361 NH2 ARG A 23 1.431 -5.174 -7.236 1.00 3.26 N ATOM 0 H ARG A 23 -0.723 1.187 -2.918 1.00 0.55 H new ATOM 0 HA ARG A 23 -0.745 -1.518 -2.081 1.00 0.58 H new ATOM 0 HB2 ARG A 23 -0.097 -0.780 -4.339 1.00 0.71 H new ATOM 0 HB3 ARG A 23 1.293 0.063 -3.685 1.00 0.71 H new ATOM 0 HG2 ARG A 23 2.286 -2.046 -2.918 1.00 1.65 H new ATOM 0 HG3 ARG A 23 0.844 -2.937 -3.362 1.00 1.65 H new ATOM 0 HD2 ARG A 23 1.535 -1.514 -5.709 1.00 2.06 H new ATOM 0 HD3 ARG A 23 3.074 -2.044 -5.060 1.00 2.06 H new ATOM 0 HE ARG A 23 1.573 -4.340 -4.893 1.00 2.00 H new ATOM 0 HH11 ARG A 23 2.313 -2.075 -7.511 1.00 3.61 H new ATOM 0 HH12 ARG A 23 2.067 -3.280 -8.780 1.00 3.61 H new ATOM 0 HH21 ARG A 23 1.187 -5.869 -6.530 1.00 3.26 H new ATOM 0 HH22 ARG A 23 1.429 -5.428 -8.224 1.00 3.26 H new ATOM 375 N ALA A 24 1.510 0.442 -0.705 1.00 0.28 N ATOM 376 CA ALA A 24 2.477 0.577 0.359 1.00 0.22 C ATOM 377 C ALA A 24 1.822 0.241 1.682 1.00 0.24 C ATOM 378 O ALA A 24 2.335 -0.596 2.402 1.00 0.27 O ATOM 379 CB ALA A 24 3.050 1.993 0.390 1.00 0.34 C ATOM 0 H ALA A 24 1.311 1.323 -1.179 1.00 0.28 H new ATOM 0 HA ALA A 24 3.300 -0.115 0.181 1.00 0.22 H new ATOM 0 HB1 ALA A 24 3.776 2.074 1.199 1.00 0.34 H new ATOM 0 HB2 ALA A 24 3.539 2.209 -0.560 1.00 0.34 H new ATOM 0 HB3 ALA A 24 2.244 2.708 0.554 1.00 0.34 H new ATOM 385 N GLU A 25 0.690 0.862 1.995 1.00 0.36 N ATOM 386 CA GLU A 25 -0.049 0.666 3.231 1.00 0.53 C ATOM 387 C GLU A 25 -0.475 -0.793 3.352 1.00 0.54 C ATOM 388 O GLU A 25 -0.498 -1.350 4.439 1.00 0.64 O ATOM 389 CB GLU A 25 -1.260 1.610 3.265 1.00 0.71 C ATOM 390 CG GLU A 25 -1.843 1.788 4.674 1.00 0.79 C ATOM 391 CD GLU A 25 -1.013 2.742 5.540 1.00 1.80 C ATOM 392 OE1 GLU A 25 0.232 2.623 5.508 1.00 3.24 O ATOM 393 OE2 GLU A 25 -1.638 3.581 6.226 1.00 2.60 O ATOM 0 H GLU A 25 0.249 1.538 1.372 1.00 0.36 H new ATOM 0 HA GLU A 25 0.588 0.902 4.084 1.00 0.53 H new ATOM 0 HB2 GLU A 25 -0.965 2.584 2.874 1.00 0.71 H new ATOM 0 HB3 GLU A 25 -2.035 1.222 2.604 1.00 0.71 H new ATOM 0 HG2 GLU A 25 -2.862 2.168 4.596 1.00 0.79 H new ATOM 0 HG3 GLU A 25 -1.901 0.816 5.164 1.00 0.79 H new ATOM 400 N GLN A 26 -0.774 -1.450 2.234 1.00 0.53 N ATOM 401 CA GLN A 26 -1.031 -2.874 2.208 1.00 0.62 C ATOM 402 C GLN A 26 0.242 -3.648 2.503 1.00 0.43 C ATOM 403 O GLN A 26 0.233 -4.568 3.317 1.00 0.44 O ATOM 404 CB GLN A 26 -1.667 -3.265 0.868 1.00 0.81 C ATOM 405 CG GLN A 26 -1.749 -4.779 0.617 1.00 1.06 C ATOM 406 CD GLN A 26 -2.514 -5.524 1.708 1.00 1.72 C ATOM 407 OE1 GLN A 26 -3.586 -5.106 2.123 1.00 2.78 O ATOM 408 NE2 GLN A 26 -1.992 -6.648 2.183 1.00 2.94 N ATOM 0 H GLN A 26 -0.843 -1.001 1.321 1.00 0.53 H new ATOM 0 HA GLN A 26 -1.743 -3.134 2.991 1.00 0.62 H new ATOM 0 HB2 GLN A 26 -2.673 -2.847 0.822 1.00 0.81 H new ATOM 0 HB3 GLN A 26 -1.095 -2.807 0.062 1.00 0.81 H new ATOM 0 HG2 GLN A 26 -2.232 -4.957 -0.344 1.00 1.06 H new ATOM 0 HG3 GLN A 26 -0.740 -5.185 0.546 1.00 1.06 H new ATOM 0 HE21 GLN A 26 -1.097 -6.985 1.828 1.00 2.94 H new ATOM 0 HE22 GLN A 26 -2.486 -7.175 2.903 1.00 2.94 H new ATOM 417 N LEU A 27 1.354 -3.305 1.857 1.00 0.32 N ATOM 418 CA LEU A 27 2.600 -4.019 2.075 1.00 0.30 C ATOM 419 C LEU A 27 3.140 -3.722 3.469 1.00 0.21 C ATOM 420 O LEU A 27 3.941 -4.492 3.976 1.00 0.32 O ATOM 421 CB LEU A 27 3.613 -3.636 0.987 1.00 0.38 C ATOM 422 CG LEU A 27 3.743 -4.732 -0.089 1.00 0.55 C ATOM 423 CD1 LEU A 27 3.616 -4.141 -1.491 1.00 1.30 C ATOM 424 CD2 LEU A 27 5.085 -5.455 0.037 1.00 0.91 C ATOM 0 H LEU A 27 1.413 -2.541 1.183 1.00 0.32 H new ATOM 0 HA LEU A 27 2.421 -5.092 2.011 1.00 0.30 H new ATOM 0 HB2 LEU A 27 3.306 -2.701 0.518 1.00 0.38 H new ATOM 0 HB3 LEU A 27 4.587 -3.458 1.444 1.00 0.38 H new ATOM 0 HG LEU A 27 2.934 -5.445 0.068 1.00 0.55 H new ATOM 0 HD11 LEU A 27 3.711 -4.936 -2.231 1.00 1.30 H new ATOM 0 HD12 LEU A 27 2.643 -3.662 -1.597 1.00 1.30 H new ATOM 0 HD13 LEU A 27 4.403 -3.403 -1.647 1.00 1.30 H new ATOM 0 HD21 LEU A 27 5.157 -6.225 -0.731 1.00 0.91 H new ATOM 0 HD22 LEU A 27 5.897 -4.739 -0.089 1.00 0.91 H new ATOM 0 HD23 LEU A 27 5.158 -5.917 1.021 1.00 0.91 H new ATOM 436 N ALA A 28 2.713 -2.627 4.091 1.00 0.24 N ATOM 437 CA ALA A 28 3.242 -2.139 5.350 1.00 0.42 C ATOM 438 C ALA A 28 2.468 -2.800 6.475 1.00 0.48 C ATOM 439 O ALA A 28 3.047 -3.392 7.380 1.00 0.53 O ATOM 440 CB ALA A 28 3.124 -0.614 5.419 1.00 0.58 C ATOM 0 H ALA A 28 1.967 -2.041 3.717 1.00 0.24 H new ATOM 0 HA ALA A 28 4.299 -2.388 5.441 1.00 0.42 H new ATOM 0 HB1 ALA A 28 3.525 -0.261 6.369 1.00 0.58 H new ATOM 0 HB2 ALA A 28 3.687 -0.168 4.599 1.00 0.58 H new ATOM 0 HB3 ALA A 28 2.076 -0.326 5.338 1.00 0.58 H new ATOM 446 N GLN A 29 1.142 -2.766 6.381 1.00 0.54 N ATOM 447 CA GLN A 29 0.264 -3.475 7.290 1.00 0.66 C ATOM 448 C GLN A 29 0.588 -4.967 7.235 1.00 0.51 C ATOM 449 O GLN A 29 0.608 -5.639 8.258 1.00 0.57 O ATOM 450 CB GLN A 29 -1.198 -3.199 6.915 1.00 0.86 C ATOM 451 CG GLN A 29 -2.193 -3.695 7.974 1.00 0.94 C ATOM 452 CD GLN A 29 -2.245 -2.794 9.207 1.00 1.50 C ATOM 453 OE1 GLN A 29 -1.329 -2.033 9.490 1.00 2.78 O ATOM 454 NE2 GLN A 29 -3.325 -2.863 9.976 1.00 2.24 N ATOM 0 H GLN A 29 0.647 -2.238 5.662 1.00 0.54 H new ATOM 0 HA GLN A 29 0.416 -3.129 8.312 1.00 0.66 H new ATOM 0 HB2 GLN A 29 -1.334 -2.127 6.770 1.00 0.86 H new ATOM 0 HB3 GLN A 29 -1.420 -3.680 5.962 1.00 0.86 H new ATOM 0 HG2 GLN A 29 -3.187 -3.755 7.532 1.00 0.94 H new ATOM 0 HG3 GLN A 29 -1.918 -4.705 8.279 1.00 0.94 H new ATOM 0 HE21 GLN A 29 -4.084 -3.500 9.733 1.00 2.24 H new ATOM 0 HE22 GLN A 29 -3.396 -2.279 10.809 1.00 2.24 H new ATOM 463 N GLN A 30 0.873 -5.496 6.047 1.00 0.36 N ATOM 464 CA GLN A 30 1.123 -6.912 5.842 1.00 0.35 C ATOM 465 C GLN A 30 2.609 -7.235 5.947 1.00 0.29 C ATOM 466 O GLN A 30 2.996 -8.393 5.839 1.00 0.55 O ATOM 467 CB GLN A 30 0.569 -7.324 4.482 1.00 0.52 C ATOM 468 CG GLN A 30 0.303 -8.833 4.390 1.00 0.74 C ATOM 469 CD GLN A 30 1.046 -9.457 3.216 1.00 2.66 C ATOM 470 OE1 GLN A 30 0.509 -9.557 2.120 1.00 3.54 O ATOM 471 NE2 GLN A 30 2.292 -9.861 3.422 1.00 4.20 N ATOM 0 H GLN A 30 0.936 -4.943 5.193 1.00 0.36 H new ATOM 0 HA GLN A 30 0.618 -7.478 6.625 1.00 0.35 H new ATOM 0 HB2 GLN A 30 -0.357 -6.782 4.291 1.00 0.52 H new ATOM 0 HB3 GLN A 30 1.274 -7.034 3.703 1.00 0.52 H new ATOM 0 HG2 GLN A 30 0.613 -9.316 5.317 1.00 0.74 H new ATOM 0 HG3 GLN A 30 -0.767 -9.010 4.281 1.00 0.74 H new ATOM 0 HE21 GLN A 30 2.713 -9.765 4.346 1.00 4.20 H new ATOM 0 HE22 GLN A 30 2.829 -10.268 2.656 1.00 4.20 H new ATOM 480 N ALA A 31 3.440 -6.228 6.185 1.00 0.22 N ATOM 481 CA ALA A 31 4.817 -6.403 6.587 1.00 0.41 C ATOM 482 C ALA A 31 4.848 -6.569 8.092 1.00 0.46 C ATOM 483 O ALA A 31 5.432 -7.522 8.580 1.00 0.50 O ATOM 484 CB ALA A 31 5.679 -5.207 6.180 1.00 0.62 C ATOM 0 H ALA A 31 3.163 -5.250 6.100 1.00 0.22 H new ATOM 0 HA ALA A 31 5.226 -7.282 6.089 1.00 0.41 H new ATOM 0 HB1 ALA A 31 6.708 -5.375 6.499 1.00 0.62 H new ATOM 0 HB2 ALA A 31 5.650 -5.089 5.097 1.00 0.62 H new ATOM 0 HB3 ALA A 31 5.295 -4.304 6.654 1.00 0.62 H new ATOM 490 N HIS A 32 4.242 -5.647 8.838 1.00 0.57 N ATOM 491 CA HIS A 32 4.379 -5.563 10.274 1.00 0.75 C ATOM 492 C HIS A 32 3.432 -6.538 10.929 1.00 0.68 C ATOM 493 O HIS A 32 3.816 -7.187 11.887 1.00 0.73 O ATOM 494 CB HIS A 32 4.109 -4.148 10.798 1.00 0.97 C ATOM 495 CG HIS A 32 5.133 -3.745 11.835 1.00 1.22 C ATOM 496 ND1 HIS A 32 5.688 -2.495 11.992 1.00 1.10 N ATOM 497 CD2 HIS A 32 5.740 -4.580 12.738 1.00 1.81 C ATOM 498 CE1 HIS A 32 6.623 -2.588 12.956 1.00 1.31 C ATOM 499 NE2 HIS A 32 6.706 -3.845 13.431 1.00 1.77 N ATOM 0 H HIS A 32 3.633 -4.929 8.445 1.00 0.57 H new ATOM 0 HA HIS A 32 5.410 -5.814 10.524 1.00 0.75 H new ATOM 0 HB2 HIS A 32 4.129 -3.440 9.969 1.00 0.97 H new ATOM 0 HB3 HIS A 32 3.110 -4.102 11.232 1.00 0.97 H new ATOM 0 HD2 HIS A 32 5.511 -5.625 12.888 1.00 1.81 H new ATOM 0 HE1 HIS A 32 7.227 -1.763 13.303 1.00 1.31 H new ATOM 0 HE2 HIS A 32 7.343 -4.190 14.149 1.00 1.77 H new ATOM 507 N SER A 33 2.203 -6.640 10.424 1.00 0.64 N ATOM 508 CA SER A 33 1.262 -7.637 10.919 1.00 0.68 C ATOM 509 C SER A 33 1.836 -9.020 10.650 1.00 0.54 C ATOM 510 O SER A 33 1.905 -9.858 11.549 1.00 0.65 O ATOM 511 CB SER A 33 -0.130 -7.462 10.299 1.00 0.75 C ATOM 512 OG SER A 33 -1.090 -8.225 11.002 1.00 0.89 O ATOM 0 H SER A 33 1.840 -6.047 9.677 1.00 0.64 H new ATOM 0 HA SER A 33 1.127 -7.508 11.993 1.00 0.68 H new ATOM 0 HB2 SER A 33 -0.411 -6.409 10.316 1.00 0.75 H new ATOM 0 HB3 SER A 33 -0.109 -7.769 9.253 1.00 0.75 H new ATOM 0 HG SER A 33 -1.972 -8.099 10.593 1.00 0.89 H new ATOM 518 N ASN A 34 2.292 -9.250 9.416 1.00 0.35 N ATOM 519 CA ASN A 34 2.880 -10.541 9.081 1.00 0.27 C ATOM 520 C ASN A 34 4.098 -10.810 9.949 1.00 0.32 C ATOM 521 O ASN A 34 4.239 -11.900 10.467 1.00 0.39 O ATOM 522 CB ASN A 34 3.255 -10.648 7.608 1.00 0.42 C ATOM 523 CG ASN A 34 3.725 -12.059 7.288 1.00 0.90 C ATOM 524 OD1 ASN A 34 2.912 -12.959 7.138 1.00 1.18 O ATOM 525 ND2 ASN A 34 5.028 -12.283 7.186 1.00 1.87 N ATOM 0 H ASN A 34 2.266 -8.575 8.652 1.00 0.35 H new ATOM 0 HA ASN A 34 2.118 -11.296 9.277 1.00 0.27 H new ATOM 0 HB2 ASN A 34 2.396 -10.393 6.987 1.00 0.42 H new ATOM 0 HB3 ASN A 34 4.042 -9.932 7.373 1.00 0.42 H new ATOM 0 HD21 ASN A 34 5.369 -13.221 6.978 1.00 1.87 H new ATOM 0 HD22 ASN A 34 5.689 -11.517 7.315 1.00 1.87 H new ATOM 532 N ARG A 35 4.966 -9.820 10.127 1.00 0.42 N ATOM 533 CA ARG A 35 6.159 -9.859 10.951 1.00 0.69 C ATOM 534 C ARG A 35 5.784 -10.031 12.406 1.00 0.78 C ATOM 535 O ARG A 35 6.571 -10.564 13.161 1.00 0.97 O ATOM 536 CB ARG A 35 7.006 -8.596 10.724 1.00 0.92 C ATOM 537 CG ARG A 35 8.241 -8.467 11.625 1.00 2.22 C ATOM 538 CD ARG A 35 7.896 -7.865 12.998 1.00 3.78 C ATOM 539 NE ARG A 35 8.622 -6.614 13.273 1.00 4.34 N ATOM 540 CZ ARG A 35 9.912 -6.572 13.632 1.00 4.56 C ATOM 541 NH1 ARG A 35 10.669 -7.655 13.527 1.00 4.58 N ATOM 542 NH2 ARG A 35 10.446 -5.447 14.103 1.00 5.53 N ATOM 0 H ARG A 35 4.844 -8.916 9.670 1.00 0.42 H new ATOM 0 HA ARG A 35 6.766 -10.717 10.663 1.00 0.69 H new ATOM 0 HB2 ARG A 35 7.331 -8.578 9.684 1.00 0.92 H new ATOM 0 HB3 ARG A 35 6.373 -7.722 10.875 1.00 0.92 H new ATOM 0 HG2 ARG A 35 8.692 -9.450 11.764 1.00 2.22 H new ATOM 0 HG3 ARG A 35 8.985 -7.841 11.132 1.00 2.22 H new ATOM 0 HD2 ARG A 35 6.824 -7.675 13.047 1.00 3.78 H new ATOM 0 HD3 ARG A 35 8.127 -8.592 13.776 1.00 3.78 H new ATOM 0 HE ARG A 35 8.116 -5.733 13.186 1.00 4.34 H new ATOM 0 HH11 ARG A 35 10.270 -8.524 13.172 1.00 4.58 H new ATOM 0 HH12 ARG A 35 11.651 -7.620 13.801 1.00 4.58 H new ATOM 0 HH21 ARG A 35 9.872 -4.609 14.193 1.00 5.53 H new ATOM 0 HH22 ARG A 35 11.429 -5.424 14.374 1.00 5.53 H new ATOM 556 N LYS A 36 4.621 -9.584 12.858 1.00 0.82 N ATOM 557 CA LYS A 36 4.272 -9.763 14.256 1.00 1.02 C ATOM 558 C LYS A 36 4.061 -11.251 14.507 1.00 0.66 C ATOM 559 O LYS A 36 4.557 -11.804 15.480 1.00 0.67 O ATOM 560 CB LYS A 36 3.070 -8.920 14.672 1.00 1.40 C ATOM 561 CG LYS A 36 3.266 -8.362 16.090 1.00 1.78 C ATOM 562 CD LYS A 36 1.926 -8.119 16.793 1.00 2.87 C ATOM 563 CE LYS A 36 2.113 -7.359 18.114 1.00 2.98 C ATOM 564 NZ LYS A 36 2.156 -5.892 17.920 1.00 2.99 N ATOM 0 H LYS A 36 3.920 -9.106 12.292 1.00 0.82 H new ATOM 0 HA LYS A 36 5.089 -9.405 14.882 1.00 1.02 H new ATOM 0 HB2 LYS A 36 2.933 -8.099 13.968 1.00 1.40 H new ATOM 0 HB3 LYS A 36 2.164 -9.525 14.635 1.00 1.40 H new ATOM 0 HG2 LYS A 36 3.863 -9.060 16.676 1.00 1.78 H new ATOM 0 HG3 LYS A 36 3.825 -7.428 16.040 1.00 1.78 H new ATOM 0 HD2 LYS A 36 1.267 -7.552 16.136 1.00 2.87 H new ATOM 0 HD3 LYS A 36 1.438 -9.074 16.987 1.00 2.87 H new ATOM 0 HE2 LYS A 36 1.297 -7.609 18.793 1.00 2.98 H new ATOM 0 HE3 LYS A 36 3.037 -7.687 18.591 1.00 2.98 H new ATOM 0 HZ1 LYS A 36 2.283 -5.424 18.840 1.00 2.99 H new ATOM 0 HZ2 LYS A 36 2.950 -5.648 17.294 1.00 2.99 H new ATOM 0 HZ3 LYS A 36 1.265 -5.572 17.490 1.00 2.99 H new ATOM 578 N LEU A 37 3.316 -11.893 13.607 1.00 0.48 N ATOM 579 CA LEU A 37 2.955 -13.299 13.715 1.00 0.49 C ATOM 580 C LEU A 37 4.134 -14.199 13.355 1.00 0.35 C ATOM 581 O LEU A 37 4.367 -15.218 13.991 1.00 0.50 O ATOM 582 CB LEU A 37 1.754 -13.568 12.793 1.00 0.78 C ATOM 583 CG LEU A 37 0.498 -12.797 13.239 1.00 1.28 C ATOM 584 CD1 LEU A 37 -0.478 -12.626 12.073 1.00 2.29 C ATOM 585 CD2 LEU A 37 -0.207 -13.522 14.387 1.00 2.08 C ATOM 0 H LEU A 37 2.943 -11.441 12.772 1.00 0.48 H new ATOM 0 HA LEU A 37 2.684 -13.527 14.746 1.00 0.49 H new ATOM 0 HB2 LEU A 37 2.010 -13.284 11.772 1.00 0.78 H new ATOM 0 HB3 LEU A 37 1.538 -14.636 12.782 1.00 0.78 H new ATOM 0 HG LEU A 37 0.820 -11.814 13.582 1.00 1.28 H new ATOM 0 HD11 LEU A 37 -1.358 -12.079 12.412 1.00 2.29 H new ATOM 0 HD12 LEU A 37 0.008 -12.071 11.270 1.00 2.29 H new ATOM 0 HD13 LEU A 37 -0.780 -13.606 11.705 1.00 2.29 H new ATOM 0 HD21 LEU A 37 -1.091 -12.958 14.685 1.00 2.08 H new ATOM 0 HD22 LEU A 37 -0.505 -14.518 14.060 1.00 2.08 H new ATOM 0 HD23 LEU A 37 0.472 -13.607 15.235 1.00 2.08 H new ATOM 597 N MET A 38 4.891 -13.814 12.335 1.00 0.33 N ATOM 598 CA MET A 38 6.034 -14.537 11.807 1.00 0.65 C ATOM 599 C MET A 38 7.121 -14.497 12.856 1.00 0.66 C ATOM 600 O MET A 38 7.755 -15.505 13.145 1.00 0.81 O ATOM 601 CB MET A 38 6.521 -13.852 10.532 1.00 0.94 C ATOM 602 CG MET A 38 7.752 -14.514 9.900 1.00 1.44 C ATOM 603 SD MET A 38 8.977 -13.330 9.272 1.00 2.79 S ATOM 604 CE MET A 38 9.715 -12.783 10.838 1.00 4.63 C ATOM 0 H MET A 38 4.713 -12.945 11.831 1.00 0.33 H new ATOM 0 HA MET A 38 5.768 -15.567 11.571 1.00 0.65 H new ATOM 0 HB2 MET A 38 5.711 -13.845 9.803 1.00 0.94 H new ATOM 0 HB3 MET A 38 6.756 -12.812 10.758 1.00 0.94 H new ATOM 0 HG2 MET A 38 8.228 -15.157 10.640 1.00 1.44 H new ATOM 0 HG3 MET A 38 7.428 -15.156 9.081 1.00 1.44 H new ATOM 0 HE1 MET A 38 10.494 -12.047 10.636 1.00 4.63 H new ATOM 0 HE2 MET A 38 8.945 -12.334 11.466 1.00 4.63 H new ATOM 0 HE3 MET A 38 10.150 -13.639 11.354 1.00 4.63 H new ATOM 614 N GLU A 39 7.332 -13.312 13.429 1.00 0.61 N ATOM 615 CA GLU A 39 8.379 -13.188 14.436 1.00 0.74 C ATOM 616 C GLU A 39 8.000 -13.948 15.707 1.00 0.77 C ATOM 617 O GLU A 39 8.868 -14.267 16.514 1.00 1.05 O ATOM 618 CB GLU A 39 8.688 -11.715 14.692 1.00 0.82 C ATOM 619 CG GLU A 39 10.042 -11.484 15.387 1.00 1.07 C ATOM 620 CD GLU A 39 10.844 -10.370 14.700 1.00 2.39 C ATOM 621 OE1 GLU A 39 10.875 -10.349 13.448 1.00 3.64 O ATOM 622 OE2 GLU A 39 11.369 -9.475 15.400 1.00 3.10 O ATOM 0 H GLU A 39 6.814 -12.458 13.223 1.00 0.61 H new ATOM 0 HA GLU A 39 9.296 -13.647 14.066 1.00 0.74 H new ATOM 0 HB2 GLU A 39 8.680 -11.180 13.742 1.00 0.82 H new ATOM 0 HB3 GLU A 39 7.896 -11.287 15.306 1.00 0.82 H new ATOM 0 HG2 GLU A 39 9.876 -11.223 16.432 1.00 1.07 H new ATOM 0 HG3 GLU A 39 10.619 -12.408 15.378 1.00 1.07 H new ATOM 629 N ILE A 40 6.712 -14.267 15.884 1.00 0.54 N ATOM 630 CA ILE A 40 6.278 -15.068 17.018 1.00 0.56 C ATOM 631 C ILE A 40 6.519 -16.549 16.749 1.00 0.59 C ATOM 632 O ILE A 40 6.983 -17.273 17.628 1.00 0.69 O ATOM 633 CB ILE A 40 4.816 -14.747 17.397 1.00 0.53 C ATOM 634 CG1 ILE A 40 4.785 -14.245 18.850 1.00 0.72 C ATOM 635 CG2 ILE A 40 3.789 -15.880 17.215 1.00 0.50 C ATOM 636 CD1 ILE A 40 5.195 -15.319 19.870 1.00 0.80 C ATOM 0 H ILE A 40 5.961 -13.981 15.256 1.00 0.54 H new ATOM 0 HA ILE A 40 6.879 -14.807 17.889 1.00 0.56 H new ATOM 0 HB ILE A 40 4.497 -13.988 16.682 1.00 0.53 H new ATOM 0 HG12 ILE A 40 5.452 -13.388 18.946 1.00 0.72 H new ATOM 0 HG13 ILE A 40 3.780 -13.894 19.085 1.00 0.72 H new ATOM 0 HG21 ILE A 40 2.802 -15.528 17.515 1.00 0.50 H new ATOM 0 HG22 ILE A 40 3.763 -16.183 16.168 1.00 0.50 H new ATOM 0 HG23 ILE A 40 4.074 -16.732 17.832 1.00 0.50 H new ATOM 0 HD11 ILE A 40 5.152 -14.901 20.876 1.00 0.80 H new ATOM 0 HD12 ILE A 40 4.513 -16.166 19.800 1.00 0.80 H new ATOM 0 HD13 ILE A 40 6.211 -15.652 19.659 1.00 0.80 H new ATOM 648 N ILE A 41 6.179 -17.020 15.550 1.00 0.58 N ATOM 649 CA ILE A 41 6.236 -18.439 15.212 1.00 0.64 C ATOM 650 C ILE A 41 7.647 -18.812 14.737 1.00 0.76 C ATOM 651 O ILE A 41 7.839 -19.440 13.700 1.00 0.94 O ATOM 652 CB ILE A 41 5.088 -18.768 14.232 1.00 0.70 C ATOM 653 CG1 ILE A 41 4.837 -20.283 14.157 1.00 1.51 C ATOM 654 CG2 ILE A 41 5.286 -18.170 12.833 1.00 1.57 C ATOM 655 CD1 ILE A 41 3.494 -20.603 13.496 1.00 1.93 C ATOM 0 H ILE A 41 5.856 -16.427 14.786 1.00 0.58 H new ATOM 0 HA ILE A 41 6.068 -19.071 16.084 1.00 0.64 H new ATOM 0 HB ILE A 41 4.199 -18.288 14.641 1.00 0.70 H new ATOM 0 HG12 ILE A 41 5.641 -20.758 13.595 1.00 1.51 H new ATOM 0 HG13 ILE A 41 4.858 -20.705 15.162 1.00 1.51 H new ATOM 0 HG21 ILE A 41 4.442 -18.441 12.199 1.00 1.57 H new ATOM 0 HG22 ILE A 41 5.350 -17.084 12.907 1.00 1.57 H new ATOM 0 HG23 ILE A 41 6.207 -18.559 12.398 1.00 1.57 H new ATOM 0 HD11 ILE A 41 3.354 -21.683 13.462 1.00 1.93 H new ATOM 0 HD12 ILE A 41 2.688 -20.150 14.073 1.00 1.93 H new ATOM 0 HD13 ILE A 41 3.483 -20.203 12.482 1.00 1.93 H new