USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 219 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0445 X(o=-0.044,f=-0.036) USER MOD Single : A 22 LYS NZ :NH3+ 138:sc= -0.0336 (180deg=-1.08) USER MOD Single : A 23 SER OG : rot -90:sc= -0.225! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.791 X(o=-0.79,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 -9.792 6.612 -2.912 1.00 0.00 N ATOM 17 CA CYS A 2 -8.434 6.335 -2.361 1.00 0.00 C ATOM 18 C CYS A 2 -8.428 5.022 -1.577 1.00 0.00 C ATOM 19 O CYS A 2 -9.462 4.476 -1.246 1.00 0.00 O ATOM 20 CB CYS A 2 -8.141 7.505 -1.424 1.00 0.00 C ATOM 21 SG CYS A 2 -6.807 8.515 -2.112 1.00 0.00 S ATOM 0 HA CYS A 2 -7.689 6.238 -3.150 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.037 8.111 -1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.858 7.133 -0.439 1.00 0.00 H new ATOM 26 N VAL A 3 -7.265 4.523 -1.269 1.00 0.00 N ATOM 27 CA VAL A 3 -7.177 3.253 -0.495 1.00 0.00 C ATOM 28 C VAL A 3 -6.291 3.465 0.733 1.00 0.00 C ATOM 29 O VAL A 3 -5.415 4.312 0.737 1.00 0.00 O ATOM 30 CB VAL A 3 -6.545 2.242 -1.447 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.782 0.828 -0.915 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.180 2.376 -2.835 1.00 0.00 C ATOM 0 H VAL A 3 -6.369 4.940 -1.520 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.150 2.911 -0.141 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.474 2.432 -1.519 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.331 0.104 -1.594 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.330 0.730 0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.853 0.641 -0.844 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.727 1.653 -3.514 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.251 2.187 -2.765 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.014 3.384 -3.215 1.00 0.00 H new ATOM 42 N ARG A 4 -6.517 2.711 1.775 1.00 0.00 N ATOM 43 CA ARG A 4 -5.696 2.875 3.011 1.00 0.00 C ATOM 44 C ARG A 4 -4.669 1.746 3.142 1.00 0.00 C ATOM 45 O ARG A 4 -4.403 1.014 2.210 1.00 0.00 O ATOM 46 CB ARG A 4 -6.703 2.815 4.160 1.00 0.00 C ATOM 47 CG ARG A 4 -7.282 1.402 4.255 1.00 0.00 C ATOM 48 CD ARG A 4 -8.802 1.463 4.085 1.00 0.00 C ATOM 49 NE ARG A 4 -9.191 0.100 3.627 1.00 0.00 N ATOM 50 CZ ARG A 4 -9.939 -0.653 4.385 1.00 0.00 C ATOM 51 NH1 ARG A 4 -11.064 -0.191 4.858 1.00 0.00 N ATOM 52 NH2 ARG A 4 -9.562 -1.870 4.670 1.00 0.00 N ATOM 0 H ARG A 4 -7.235 1.988 1.824 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.130 3.807 3.001 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.218 3.085 5.098 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.503 3.537 3.995 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.844 0.765 3.486 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.030 0.958 5.218 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.294 1.720 5.023 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.088 2.221 3.356 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.873 -0.244 2.721 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.359 0.760 4.635 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.648 -0.781 5.451 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.683 -2.231 4.300 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.147 -2.459 5.263 1.00 0.00 H new ATOM 66 N PHE A 5 -4.089 1.617 4.301 1.00 0.00 N ATOM 67 CA PHE A 5 -3.066 0.557 4.530 1.00 0.00 C ATOM 68 C PHE A 5 -3.527 -0.794 3.976 1.00 0.00 C ATOM 69 O PHE A 5 -4.647 -1.217 4.187 1.00 0.00 O ATOM 70 CB PHE A 5 -2.918 0.486 6.051 1.00 0.00 C ATOM 71 CG PHE A 5 -1.461 0.338 6.412 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.637 -0.514 5.669 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.930 1.057 7.492 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.716 -0.650 6.002 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.425 0.921 7.825 1.00 0.00 C ATOM 76 CZ PHE A 5 1.246 0.068 7.078 1.00 0.00 C ATOM 0 H PHE A 5 -4.282 2.207 5.110 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.127 0.786 4.025 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.327 1.387 6.509 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.487 -0.357 6.443 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.045 -1.068 4.837 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.564 1.715 8.067 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.350 -1.309 5.428 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.835 1.474 8.657 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.290 -0.036 7.333 1.00 0.00 H new ATOM 86 N TRP A 6 -2.662 -1.481 3.279 1.00 0.00 N ATOM 87 CA TRP A 6 -3.026 -2.815 2.718 1.00 0.00 C ATOM 88 C TRP A 6 -4.263 -2.707 1.831 1.00 0.00 C ATOM 89 O TRP A 6 -5.380 -2.933 2.250 1.00 0.00 O ATOM 90 CB TRP A 6 -3.291 -3.696 3.940 1.00 0.00 C ATOM 91 CG TRP A 6 -2.172 -3.519 4.917 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.278 -2.909 6.120 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.781 -3.932 4.790 1.00 0.00 C ATOM 94 NE1 TRP A 6 -1.040 -2.922 6.736 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.086 -3.544 5.959 1.00 0.00 C ATOM 96 CE3 TRP A 6 -0.061 -4.603 3.784 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.274 -3.808 6.123 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.307 -4.873 3.947 1.00 0.00 C ATOM 99 CH2 TRP A 6 1.973 -4.476 5.114 1.00 0.00 C ATOM 0 H TRP A 6 -1.712 -1.173 3.073 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.239 -3.228 2.087 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.241 -3.425 4.401 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.369 -4.741 3.641 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.181 -2.482 6.531 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.855 -2.520 7.655 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.565 -4.912 2.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.783 -3.498 7.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.849 -5.390 3.169 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.026 -4.686 5.234 1.00 0.00 H new ATOM 110 N GLY A 7 -4.045 -2.373 0.593 1.00 0.00 N ATOM 111 CA GLY A 7 -5.160 -2.249 -0.377 1.00 0.00 C ATOM 112 C GLY A 7 -4.629 -2.619 -1.763 1.00 0.00 C ATOM 113 O GLY A 7 -3.678 -2.040 -2.245 1.00 0.00 O ATOM 0 H GLY A 7 -3.122 -2.177 0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.983 -2.907 -0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.551 -1.232 -0.379 1.00 0.00 H new ATOM 117 N LYS A 8 -5.224 -3.594 -2.390 1.00 0.00 N ATOM 118 CA LYS A 8 -4.753 -4.036 -3.737 1.00 0.00 C ATOM 119 C LYS A 8 -4.290 -2.835 -4.569 1.00 0.00 C ATOM 120 O LYS A 8 -5.030 -1.902 -4.806 1.00 0.00 O ATOM 121 CB LYS A 8 -5.970 -4.694 -4.384 1.00 0.00 C ATOM 122 CG LYS A 8 -5.615 -6.118 -4.814 1.00 0.00 C ATOM 123 CD LYS A 8 -6.842 -7.020 -4.660 1.00 0.00 C ATOM 124 CE LYS A 8 -6.456 -8.277 -3.876 1.00 0.00 C ATOM 125 NZ LYS A 8 -7.124 -9.399 -4.593 1.00 0.00 N ATOM 0 H LYS A 8 -6.025 -4.110 -2.025 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.904 -4.716 -3.669 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.803 -4.713 -3.681 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.294 -4.113 -5.247 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.275 -6.122 -5.850 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.793 -6.498 -4.207 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.637 -6.485 -4.141 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.230 -7.295 -5.641 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.375 -8.411 -3.853 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.791 -8.215 -2.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.906 -10.296 -4.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.153 -9.248 -4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.780 -9.438 -5.574 1.00 0.00 H new ATOM 139 N CYS A 9 -3.057 -2.860 -5.001 1.00 0.00 N ATOM 140 CA CYS A 9 -2.510 -1.734 -5.803 1.00 0.00 C ATOM 141 C CYS A 9 -1.405 -2.251 -6.732 1.00 0.00 C ATOM 142 O CYS A 9 -0.846 -3.305 -6.514 1.00 0.00 O ATOM 143 CB CYS A 9 -1.935 -0.768 -4.761 1.00 0.00 C ATOM 144 SG CYS A 9 -0.812 0.411 -5.561 1.00 0.00 S ATOM 0 H CYS A 9 -2.401 -3.622 -4.829 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.259 -1.256 -6.434 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.744 -0.232 -4.264 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.402 -1.326 -3.991 1.00 0.00 H new ATOM 202 N ASP A 14 -3.805 4.433 -7.393 1.00 0.00 N ATOM 203 CA ASP A 14 -4.693 3.498 -6.642 1.00 0.00 C ATOM 204 C ASP A 14 -4.941 4.030 -5.229 1.00 0.00 C ATOM 205 O ASP A 14 -5.862 4.785 -4.993 1.00 0.00 O ATOM 206 CB ASP A 14 -3.928 2.173 -6.594 1.00 0.00 C ATOM 207 CG ASP A 14 -4.290 1.330 -7.817 1.00 0.00 C ATOM 208 OD1 ASP A 14 -5.463 1.046 -7.991 1.00 0.00 O ATOM 209 OD2 ASP A 14 -3.386 0.983 -8.561 1.00 0.00 O ATOM 0 HA ASP A 14 -5.669 3.384 -7.114 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.855 2.361 -6.574 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.174 1.632 -5.680 1.00 0.00 H new ATOM 215 N CYS A 15 -4.123 3.647 -4.287 1.00 0.00 N ATOM 216 CA CYS A 15 -4.313 4.139 -2.893 1.00 0.00 C ATOM 217 C CYS A 15 -4.053 5.644 -2.827 1.00 0.00 C ATOM 218 O CYS A 15 -3.795 6.282 -3.828 1.00 0.00 O ATOM 219 CB CYS A 15 -3.277 3.381 -2.066 1.00 0.00 C ATOM 220 SG CYS A 15 -1.637 3.655 -2.771 1.00 0.00 S ATOM 0 H CYS A 15 -3.333 3.016 -4.422 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.327 3.975 -2.529 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.302 3.720 -1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.509 2.316 -2.058 1.00 0.00 H new ATOM 225 N CYS A 16 -4.118 6.220 -1.658 1.00 0.00 N ATOM 226 CA CYS A 16 -3.872 7.689 -1.550 1.00 0.00 C ATOM 227 C CYS A 16 -2.368 7.987 -1.582 1.00 0.00 C ATOM 228 O CYS A 16 -1.558 7.123 -1.310 1.00 0.00 O ATOM 229 CB CYS A 16 -4.472 8.102 -0.210 1.00 0.00 C ATOM 230 SG CYS A 16 -5.853 9.243 -0.487 1.00 0.00 S ATOM 0 H CYS A 16 -4.328 5.744 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.318 8.237 -2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.818 7.222 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.712 8.579 0.409 1.00 0.00 H new ATOM 235 N PRO A 17 -2.043 9.213 -1.925 1.00 0.00 N ATOM 236 CA PRO A 17 -0.624 9.642 -2.005 1.00 0.00 C ATOM 237 C PRO A 17 0.076 9.489 -0.656 1.00 0.00 C ATOM 238 O PRO A 17 1.281 9.607 -0.557 1.00 0.00 O ATOM 239 CB PRO A 17 -0.742 11.126 -2.377 1.00 0.00 C ATOM 240 CG PRO A 17 -2.235 11.490 -2.501 1.00 0.00 C ATOM 241 CD PRO A 17 -3.072 10.230 -2.242 1.00 0.00 C ATOM 0 HA PRO A 17 -0.039 9.054 -2.712 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.265 11.745 -1.617 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.227 11.322 -3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.495 12.270 -1.785 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.446 11.886 -3.494 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.770 10.370 -1.417 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.662 9.950 -3.114 1.00 0.00 H new ATOM 249 N HIS A 18 -0.664 9.245 0.384 1.00 0.00 N ATOM 250 CA HIS A 18 -0.029 9.108 1.719 1.00 0.00 C ATOM 251 C HIS A 18 0.408 7.662 1.951 1.00 0.00 C ATOM 252 O HIS A 18 0.687 7.254 3.061 1.00 0.00 O ATOM 253 CB HIS A 18 -1.112 9.521 2.703 1.00 0.00 C ATOM 254 CG HIS A 18 -0.655 10.748 3.439 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.618 10.819 4.823 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.213 11.964 2.986 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.167 12.044 5.152 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.095 12.783 4.069 1.00 0.00 N ATOM 0 H HIS A 18 -1.678 9.135 0.368 1.00 0.00 H new ATOM 0 HA HIS A 18 0.867 9.719 1.824 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.044 9.723 2.175 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.312 8.712 3.406 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.118 12.244 1.947 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.033 12.388 6.167 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.445 13.741 4.042 1.00 0.00 H new ATOM 267 N LEU A 19 0.469 6.882 0.906 1.00 0.00 N ATOM 268 CA LEU A 19 0.890 5.461 1.052 1.00 0.00 C ATOM 269 C LEU A 19 1.777 5.050 -0.126 1.00 0.00 C ATOM 270 O LEU A 19 1.991 5.811 -1.049 1.00 0.00 O ATOM 271 CB LEU A 19 -0.413 4.659 1.042 1.00 0.00 C ATOM 272 CG LEU A 19 -1.267 5.056 2.246 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.490 5.841 1.768 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.728 3.797 2.983 1.00 0.00 C ATOM 0 H LEU A 19 0.244 7.170 -0.046 1.00 0.00 H new ATOM 0 HA LEU A 19 1.467 5.293 1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.960 4.846 0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.195 3.591 1.074 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.676 5.677 2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.099 6.124 2.627 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.164 6.739 1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.080 5.220 1.094 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.337 4.080 3.842 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.318 3.176 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.858 3.236 3.325 1.00 0.00 H new ATOM 286 N ALA A 20 2.291 3.850 -0.105 1.00 0.00 N ATOM 287 CA ALA A 20 3.158 3.391 -1.226 1.00 0.00 C ATOM 288 C ALA A 20 2.656 2.043 -1.748 1.00 0.00 C ATOM 289 O ALA A 20 1.995 1.309 -1.046 1.00 0.00 O ATOM 290 CB ALA A 20 4.551 3.249 -0.612 1.00 0.00 C ATOM 0 H ALA A 20 2.148 3.168 0.640 1.00 0.00 H new ATOM 0 HA ALA A 20 3.157 4.082 -2.069 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.253 2.913 -1.375 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.876 4.213 -0.220 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.519 2.520 0.198 1.00 0.00 H new ATOM 296 N CYS A 21 2.959 1.710 -2.973 1.00 0.00 N ATOM 297 CA CYS A 21 2.485 0.406 -3.525 1.00 0.00 C ATOM 298 C CYS A 21 3.583 -0.655 -3.414 1.00 0.00 C ATOM 299 O CYS A 21 4.262 -0.966 -4.372 1.00 0.00 O ATOM 300 CB CYS A 21 2.153 0.689 -4.990 1.00 0.00 C ATOM 301 SG CYS A 21 0.967 -0.545 -5.590 1.00 0.00 S ATOM 0 H CYS A 21 3.511 2.280 -3.614 1.00 0.00 H new ATOM 0 HA CYS A 21 1.623 0.021 -2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.735 1.691 -5.092 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.061 0.659 -5.592 1.00 0.00 H new ATOM 306 N LYS A 22 3.753 -1.217 -2.249 1.00 0.00 N ATOM 307 CA LYS A 22 4.796 -2.265 -2.058 1.00 0.00 C ATOM 308 C LYS A 22 4.488 -3.057 -0.785 1.00 0.00 C ATOM 309 O LYS A 22 4.792 -2.630 0.311 1.00 0.00 O ATOM 310 CB LYS A 22 6.112 -1.498 -1.917 1.00 0.00 C ATOM 311 CG LYS A 22 5.920 -0.319 -0.963 1.00 0.00 C ATOM 312 CD LYS A 22 7.206 -0.091 -0.165 1.00 0.00 C ATOM 313 CE LYS A 22 8.262 0.548 -1.069 1.00 0.00 C ATOM 314 NZ LYS A 22 7.863 1.978 -1.179 1.00 0.00 N ATOM 0 H LYS A 22 3.210 -0.994 -1.415 1.00 0.00 H new ATOM 0 HA LYS A 22 4.838 -2.977 -2.883 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.892 -2.160 -1.540 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.442 -1.140 -2.892 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.665 0.579 -1.525 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.090 -0.518 -0.285 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.006 0.554 0.690 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.575 -1.038 0.229 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.260 0.449 -0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.286 0.069 -2.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.708 2.580 -1.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.397 2.139 -2.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.205 2.215 -0.410 1.00 0.00 H new ATOM 328 N SER A 23 3.860 -4.193 -0.918 1.00 0.00 N ATOM 329 CA SER A 23 3.504 -4.991 0.290 1.00 0.00 C ATOM 330 C SER A 23 4.591 -6.013 0.632 1.00 0.00 C ATOM 331 O SER A 23 5.669 -6.016 0.071 1.00 0.00 O ATOM 332 CB SER A 23 2.205 -5.703 -0.087 1.00 0.00 C ATOM 333 OG SER A 23 2.383 -7.108 0.003 1.00 0.00 O ATOM 0 H SER A 23 3.578 -4.603 -1.809 1.00 0.00 H new ATOM 0 HA SER A 23 3.399 -4.358 1.171 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.400 -5.386 0.576 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.910 -5.429 -1.100 1.00 0.00 H new ATOM 0 HG SER A 23 2.691 -7.455 -0.860 1.00 0.00 H new ATOM 339 N LYS A 24 4.295 -6.877 1.561 1.00 0.00 N ATOM 340 CA LYS A 24 5.271 -7.924 1.986 1.00 0.00 C ATOM 341 C LYS A 24 4.502 -9.192 2.364 1.00 0.00 C ATOM 342 O LYS A 24 4.925 -9.973 3.193 1.00 0.00 O ATOM 343 CB LYS A 24 5.984 -7.339 3.212 1.00 0.00 C ATOM 344 CG LYS A 24 4.986 -6.542 4.060 1.00 0.00 C ATOM 345 CD LYS A 24 5.552 -6.328 5.464 1.00 0.00 C ATOM 346 CE LYS A 24 4.547 -6.838 6.501 1.00 0.00 C ATOM 347 NZ LYS A 24 4.693 -5.917 7.664 1.00 0.00 N ATOM 0 H LYS A 24 3.402 -6.904 2.054 1.00 0.00 H new ATOM 0 HA LYS A 24 5.982 -8.185 1.203 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.422 -8.141 3.807 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.803 -6.693 2.895 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.783 -5.580 3.590 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.037 -7.075 4.118 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.500 -6.855 5.570 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.756 -5.270 5.629 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.530 -6.820 6.108 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.761 -7.869 6.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.035 -6.202 8.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.669 -5.961 8.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.477 -4.944 7.366 1.00 0.00 H new ATOM 361 N TRP A 25 3.362 -9.385 1.759 1.00 0.00 N ATOM 362 CA TRP A 25 2.532 -10.582 2.066 1.00 0.00 C ATOM 363 C TRP A 25 1.189 -10.495 1.315 1.00 0.00 C ATOM 364 O TRP A 25 0.870 -11.375 0.541 1.00 0.00 O ATOM 365 CB TRP A 25 2.337 -10.563 3.587 1.00 0.00 C ATOM 366 CG TRP A 25 1.101 -11.320 3.954 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.266 -11.002 4.970 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.545 -12.514 3.326 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.766 -11.924 5.007 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.638 -12.876 4.014 1.00 0.00 C ATOM 371 CE3 TRP A 25 0.952 -13.310 2.240 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.390 -13.987 3.636 1.00 0.00 C ATOM 373 CZ3 TRP A 25 0.194 -14.428 1.857 1.00 0.00 C ATOM 374 CH2 TRP A 25 -0.973 -14.767 2.552 1.00 0.00 C ATOM 0 H TRP A 25 2.967 -8.758 1.058 1.00 0.00 H new ATOM 0 HA TRP A 25 3.002 -11.513 1.748 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.204 -11.005 4.078 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.261 -9.534 3.939 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.385 -10.165 5.642 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.528 -11.903 5.685 1.00 0.00 H new ATOM 0 HE3 TRP A 25 1.852 -13.060 1.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.289 -14.244 4.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.514 -15.031 1.020 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.550 -15.629 2.252 1.00 0.00 H new ATOM 385 N PRO A 26 0.441 -9.432 1.545 1.00 0.00 N ATOM 386 CA PRO A 26 -0.858 -9.262 0.850 1.00 0.00 C ATOM 387 C PRO A 26 -0.657 -9.382 -0.662 1.00 0.00 C ATOM 388 O PRO A 26 -1.582 -9.646 -1.405 1.00 0.00 O ATOM 389 CB PRO A 26 -1.274 -7.843 1.253 1.00 0.00 C ATOM 390 CG PRO A 26 -0.187 -7.258 2.175 1.00 0.00 C ATOM 391 CD PRO A 26 0.836 -8.357 2.489 1.00 0.00 C ATOM 0 HA PRO A 26 -1.608 -10.009 1.112 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.396 -7.218 0.368 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.236 -7.861 1.766 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.303 -6.413 1.692 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.634 -6.884 3.096 1.00 0.00 H new ATOM 0 HD2 PRO A 26 1.859 -8.022 2.319 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.776 -8.684 3.527 1.00 0.00 H new ATOM 399 N ARG A 27 0.556 -9.208 -1.112 1.00 0.00 N ATOM 400 CA ARG A 27 0.856 -9.329 -2.568 1.00 0.00 C ATOM 401 C ARG A 27 0.083 -8.300 -3.400 1.00 0.00 C ATOM 402 O ARG A 27 -1.099 -8.443 -3.647 1.00 0.00 O ATOM 403 CB ARG A 27 0.431 -10.749 -2.945 1.00 0.00 C ATOM 404 CG ARG A 27 1.626 -11.691 -2.796 1.00 0.00 C ATOM 405 CD ARG A 27 2.640 -11.414 -3.908 1.00 0.00 C ATOM 406 NE ARG A 27 1.938 -11.787 -5.169 1.00 0.00 N ATOM 407 CZ ARG A 27 2.423 -12.728 -5.932 1.00 0.00 C ATOM 408 NH1 ARG A 27 2.567 -13.937 -5.465 1.00 0.00 N ATOM 409 NH2 ARG A 27 2.767 -12.459 -7.162 1.00 0.00 N ATOM 0 H ARG A 27 1.361 -8.985 -0.527 1.00 0.00 H new ATOM 0 HA ARG A 27 1.911 -9.140 -2.768 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.388 -11.078 -2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.062 -10.770 -3.971 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.093 -11.551 -1.821 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.293 -12.728 -2.844 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.939 -10.366 -3.918 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.547 -12.003 -3.772 1.00 0.00 H new ATOM 0 HE ARG A 27 1.079 -11.307 -5.435 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.300 -14.147 -4.503 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.946 -14.672 -6.062 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.657 -11.513 -7.527 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.146 -13.195 -7.758 1.00 0.00 H new ATOM 423 N ASN A 28 0.760 -7.286 -3.863 1.00 0.00 N ATOM 424 CA ASN A 28 0.106 -6.253 -4.721 1.00 0.00 C ATOM 425 C ASN A 28 -0.885 -5.383 -3.941 1.00 0.00 C ATOM 426 O ASN A 28 -2.081 -5.523 -4.080 1.00 0.00 O ATOM 427 CB ASN A 28 -0.628 -7.046 -5.803 1.00 0.00 C ATOM 428 CG ASN A 28 -0.236 -6.509 -7.181 1.00 0.00 C ATOM 429 OD1 ASN A 28 -0.807 -5.549 -7.657 1.00 0.00 O ATOM 430 ND2 ASN A 28 0.723 -7.092 -7.846 1.00 0.00 N ATOM 0 H ASN A 28 1.751 -7.126 -3.682 1.00 0.00 H new ATOM 0 HA ASN A 28 0.846 -5.563 -5.125 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.376 -8.104 -5.728 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.706 -6.964 -5.662 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.993 -6.741 -8.765 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.203 -7.899 -7.447 1.00 0.00 H new ATOM 437 N ILE A 29 -0.393 -4.459 -3.159 1.00 0.00 N ATOM 438 CA ILE A 29 -1.301 -3.537 -2.407 1.00 0.00 C ATOM 439 C ILE A 29 -0.545 -2.264 -2.043 1.00 0.00 C ATOM 440 O ILE A 29 0.587 -2.064 -2.441 1.00 0.00 O ATOM 441 CB ILE A 29 -1.741 -4.258 -1.140 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.553 -4.372 -0.183 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.258 -5.656 -1.484 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.430 -3.097 0.654 1.00 0.00 C ATOM 0 H ILE A 29 0.603 -4.301 -3.007 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.167 -3.266 -3.012 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.542 -3.691 -0.665 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.684 -5.235 0.471 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.365 -4.536 -0.748 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.570 -6.163 -0.571 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.108 -5.573 -2.162 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.465 -6.229 -1.965 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.418 -3.187 1.332 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.278 -2.242 -0.005 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.343 -2.952 1.232 1.00 0.00 H new ATOM 456 N CYS A 30 -1.161 -1.402 -1.295 1.00 0.00 N ATOM 457 CA CYS A 30 -0.486 -0.141 -0.906 1.00 0.00 C ATOM 458 C CYS A 30 -0.356 -0.045 0.615 1.00 0.00 C ATOM 459 O CYS A 30 -1.338 -0.007 1.330 1.00 0.00 O ATOM 460 CB CYS A 30 -1.401 0.959 -1.429 1.00 0.00 C ATOM 461 SG CYS A 30 -0.435 2.470 -1.669 1.00 0.00 S ATOM 0 H CYS A 30 -2.108 -1.517 -0.934 1.00 0.00 H new ATOM 0 HA CYS A 30 0.524 -0.072 -1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.858 0.652 -2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.212 1.140 -0.724 1.00 0.00 H new ATOM 466 N VAL A 31 0.846 0.002 1.117 1.00 0.00 N ATOM 467 CA VAL A 31 1.030 0.106 2.592 1.00 0.00 C ATOM 468 C VAL A 31 1.405 1.533 2.973 1.00 0.00 C ATOM 469 O VAL A 31 2.302 2.124 2.406 1.00 0.00 O ATOM 470 CB VAL A 31 2.172 -0.845 2.933 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.767 -2.279 2.598 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.411 -0.454 2.127 1.00 0.00 C ATOM 0 H VAL A 31 1.707 -0.027 0.572 1.00 0.00 H new ATOM 0 HA VAL A 31 0.118 -0.148 3.132 1.00 0.00 H new ATOM 0 HB VAL A 31 2.396 -0.780 3.998 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.586 -2.955 2.843 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.885 -2.553 3.177 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.541 -2.354 1.534 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.230 -1.131 2.368 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.188 -0.519 1.062 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.700 0.567 2.376 1.00 0.00 H new ATOM 482 N TRP A 32 0.731 2.083 3.939 1.00 0.00 N ATOM 483 CA TRP A 32 1.044 3.468 4.382 1.00 0.00 C ATOM 484 C TRP A 32 2.565 3.672 4.424 1.00 0.00 C ATOM 485 O TRP A 32 3.314 2.774 4.751 1.00 0.00 O ATOM 486 CB TRP A 32 0.414 3.541 5.778 1.00 0.00 C ATOM 487 CG TRP A 32 1.294 4.293 6.729 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.170 3.723 7.586 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.399 5.732 6.932 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.809 4.719 8.301 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.365 5.976 7.934 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.755 6.839 6.348 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.686 7.271 8.343 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.072 8.143 6.758 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.037 8.360 7.753 1.00 0.00 C ATOM 0 H TRP A 32 -0.030 1.630 4.446 1.00 0.00 H new ATOM 0 HA TRP A 32 0.662 4.245 3.720 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.559 4.028 5.716 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.243 2.533 6.156 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.343 2.662 7.695 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.520 4.548 9.012 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.012 6.684 5.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.430 7.431 9.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.570 8.985 6.305 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.278 9.366 8.063 1.00 0.00 H new ATOM 506 N ASP A 33 3.028 4.850 4.095 1.00 0.00 N ATOM 507 CA ASP A 33 4.495 5.106 4.119 1.00 0.00 C ATOM 508 C ASP A 33 5.045 4.898 5.534 1.00 0.00 C ATOM 509 O ASP A 33 4.492 5.386 6.500 1.00 0.00 O ATOM 510 CB ASP A 33 4.650 6.565 3.693 1.00 0.00 C ATOM 511 CG ASP A 33 6.116 6.850 3.366 1.00 0.00 C ATOM 512 OD1 ASP A 33 6.624 7.851 3.843 1.00 0.00 O ATOM 513 OD2 ASP A 33 6.708 6.062 2.647 1.00 0.00 O ATOM 0 H ASP A 33 2.453 5.643 3.811 1.00 0.00 H new ATOM 0 HA ASP A 33 5.043 4.430 3.463 1.00 0.00 H new ATOM 0 HB2 ASP A 33 4.026 6.769 2.822 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.310 7.226 4.490 1.00 0.00 H new