USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=1 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= -0.0443 X(o=-0.044,f=-0.044) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -1.61! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.114 K(o=-0.11,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 -9.181 6.776 -3.358 1.00 0.00 N ATOM 17 CA CYS A 2 -7.917 6.380 -2.673 1.00 0.00 C ATOM 18 C CYS A 2 -8.131 5.080 -1.888 1.00 0.00 C ATOM 19 O CYS A 2 -9.225 4.563 -1.795 1.00 0.00 O ATOM 20 CB CYS A 2 -7.581 7.584 -1.766 1.00 0.00 C ATOM 21 SG CYS A 2 -7.255 7.080 -0.049 1.00 0.00 S ATOM 0 HA CYS A 2 -7.095 6.169 -3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.708 8.103 -2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.409 8.293 -1.784 1.00 0.00 H new ATOM 26 N VAL A 3 -7.078 4.558 -1.324 1.00 0.00 N ATOM 27 CA VAL A 3 -7.189 3.300 -0.540 1.00 0.00 C ATOM 28 C VAL A 3 -6.368 3.430 0.744 1.00 0.00 C ATOM 29 O VAL A 3 -5.628 4.381 0.916 1.00 0.00 O ATOM 30 CB VAL A 3 -6.621 2.216 -1.457 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.838 0.844 -0.819 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.339 2.263 -2.811 1.00 0.00 C ATOM 0 H VAL A 3 -6.139 4.953 -1.374 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.211 3.069 -0.241 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.554 2.388 -1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.433 0.071 -1.472 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.331 0.807 0.145 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.905 0.675 -0.674 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.934 1.490 -3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.405 2.091 -2.664 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.189 3.241 -3.269 1.00 0.00 H new ATOM 42 N ARG A 4 -6.501 2.505 1.655 1.00 0.00 N ATOM 43 CA ARG A 4 -5.736 2.611 2.932 1.00 0.00 C ATOM 44 C ARG A 4 -4.688 1.499 3.059 1.00 0.00 C ATOM 45 O ARG A 4 -4.419 0.764 2.132 1.00 0.00 O ATOM 46 CB ARG A 4 -6.793 2.481 4.030 1.00 0.00 C ATOM 47 CG ARG A 4 -7.978 3.394 3.708 1.00 0.00 C ATOM 48 CD ARG A 4 -9.017 3.306 4.829 1.00 0.00 C ATOM 49 NE ARG A 4 -10.320 3.120 4.130 1.00 0.00 N ATOM 50 CZ ARG A 4 -11.425 3.030 4.819 1.00 0.00 C ATOM 51 NH1 ARG A 4 -12.022 4.112 5.242 1.00 0.00 N ATOM 52 NH2 ARG A 4 -11.934 1.860 5.088 1.00 0.00 N ATOM 0 H ARG A 4 -7.102 1.685 1.572 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.183 3.548 2.991 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.128 1.446 4.107 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.365 2.750 4.996 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.637 4.423 3.596 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.427 3.102 2.759 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.806 2.473 5.499 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.020 4.211 5.437 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.348 3.063 3.112 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.625 5.028 5.034 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.885 4.041 5.780 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.469 1.014 4.760 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.798 1.791 5.627 1.00 0.00 H new ATOM 66 N PHE A 5 -4.094 1.393 4.217 1.00 0.00 N ATOM 67 CA PHE A 5 -3.047 0.357 4.458 1.00 0.00 C ATOM 68 C PHE A 5 -3.464 -1.009 3.903 1.00 0.00 C ATOM 69 O PHE A 5 -4.564 -1.473 4.126 1.00 0.00 O ATOM 70 CB PHE A 5 -2.931 0.289 5.981 1.00 0.00 C ATOM 71 CG PHE A 5 -1.479 0.196 6.387 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.577 -0.530 5.603 1.00 0.00 C ATOM 73 CD2 PHE A 5 -1.039 0.834 7.552 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.767 -0.617 5.982 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.306 0.748 7.932 1.00 0.00 C ATOM 76 CZ PHE A 5 1.208 0.022 7.146 1.00 0.00 C ATOM 0 H PHE A 5 -4.293 1.990 5.020 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.109 0.610 3.964 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.386 1.173 6.428 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.478 -0.576 6.357 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.918 -1.024 4.705 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.737 1.393 8.158 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.464 -1.177 5.376 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.647 1.241 8.830 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.246 -0.045 7.438 1.00 0.00 H new ATOM 86 N TRP A 6 -2.578 -1.666 3.202 1.00 0.00 N ATOM 87 CA TRP A 6 -2.902 -3.015 2.652 1.00 0.00 C ATOM 88 C TRP A 6 -4.094 -2.943 1.703 1.00 0.00 C ATOM 89 O TRP A 6 -5.065 -3.658 1.846 1.00 0.00 O ATOM 90 CB TRP A 6 -3.216 -3.868 3.883 1.00 0.00 C ATOM 91 CG TRP A 6 -2.151 -3.644 4.908 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.313 -2.974 6.071 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.754 -4.066 4.873 1.00 0.00 C ATOM 94 NE1 TRP A 6 -1.108 -2.957 6.749 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.118 -3.619 6.051 1.00 0.00 C ATOM 96 CE3 TRP A 6 0.009 -4.788 3.939 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.231 -3.878 6.298 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.368 -5.051 4.181 1.00 0.00 C ATOM 99 CH2 TRP A 6 1.977 -4.596 5.360 1.00 0.00 C ATOM 0 H TRP A 6 -1.641 -1.325 2.986 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.084 -3.434 2.066 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.192 -3.601 4.288 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.262 -4.922 3.610 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.233 -2.525 6.414 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.968 -2.510 7.655 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.452 -5.143 3.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.695 -3.526 7.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.946 -5.606 3.457 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.022 -4.801 5.542 1.00 0.00 H new ATOM 110 N GLY A 7 -4.012 -2.090 0.724 1.00 0.00 N ATOM 111 CA GLY A 7 -5.122 -1.971 -0.255 1.00 0.00 C ATOM 112 C GLY A 7 -4.628 -2.435 -1.626 1.00 0.00 C ATOM 113 O GLY A 7 -3.672 -1.911 -2.161 1.00 0.00 O ATOM 0 H GLY A 7 -3.221 -1.468 0.560 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.971 -2.575 0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.468 -0.939 -0.309 1.00 0.00 H new ATOM 117 N LYS A 8 -5.268 -3.423 -2.188 1.00 0.00 N ATOM 118 CA LYS A 8 -4.842 -3.949 -3.520 1.00 0.00 C ATOM 119 C LYS A 8 -4.377 -2.802 -4.420 1.00 0.00 C ATOM 120 O LYS A 8 -5.085 -1.840 -4.644 1.00 0.00 O ATOM 121 CB LYS A 8 -6.093 -4.615 -4.099 1.00 0.00 C ATOM 122 CG LYS A 8 -7.291 -3.677 -3.947 1.00 0.00 C ATOM 123 CD LYS A 8 -8.203 -4.190 -2.829 1.00 0.00 C ATOM 124 CE LYS A 8 -9.666 -3.978 -3.223 1.00 0.00 C ATOM 125 NZ LYS A 8 -10.249 -3.168 -2.119 1.00 0.00 N ATOM 0 H LYS A 8 -6.075 -3.894 -1.779 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.007 -4.646 -3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.936 -4.854 -5.151 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.288 -5.556 -3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.949 -2.668 -3.718 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.844 -3.621 -4.885 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.014 -5.248 -2.648 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.986 -3.664 -1.899 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.746 -3.459 -4.178 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.187 -4.929 -3.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.253 -2.981 -2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.165 -3.690 -1.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.738 -2.266 -2.043 1.00 0.00 H new ATOM 139 N CYS A 9 -3.176 -2.899 -4.918 1.00 0.00 N ATOM 140 CA CYS A 9 -2.629 -1.824 -5.785 1.00 0.00 C ATOM 141 C CYS A 9 -1.479 -2.381 -6.635 1.00 0.00 C ATOM 142 O CYS A 9 -0.591 -3.039 -6.134 1.00 0.00 O ATOM 143 CB CYS A 9 -2.117 -0.772 -4.794 1.00 0.00 C ATOM 144 SG CYS A 9 -0.920 0.321 -5.606 1.00 0.00 S ATOM 0 H CYS A 9 -2.546 -3.685 -4.759 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.363 -1.413 -6.479 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.952 -0.187 -4.409 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.651 -1.263 -3.939 1.00 0.00 H new ATOM 202 N ASP A 14 -3.567 3.665 -6.976 1.00 0.00 N ATOM 203 CA ASP A 14 -4.467 2.596 -6.457 1.00 0.00 C ATOM 204 C ASP A 14 -4.683 2.784 -4.955 1.00 0.00 C ATOM 205 O ASP A 14 -5.166 1.903 -4.271 1.00 0.00 O ATOM 206 CB ASP A 14 -3.734 1.284 -6.736 1.00 0.00 C ATOM 207 CG ASP A 14 -4.403 0.564 -7.905 1.00 0.00 C ATOM 208 OD1 ASP A 14 -5.618 0.625 -7.998 1.00 0.00 O ATOM 209 OD2 ASP A 14 -3.688 -0.039 -8.691 1.00 0.00 O ATOM 0 HA ASP A 14 -5.450 2.615 -6.928 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.688 1.482 -6.968 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.749 0.651 -5.849 1.00 0.00 H new ATOM 215 N CYS A 15 -4.327 3.927 -4.439 1.00 0.00 N ATOM 216 CA CYS A 15 -4.508 4.184 -2.984 1.00 0.00 C ATOM 217 C CYS A 15 -4.294 5.668 -2.686 1.00 0.00 C ATOM 218 O CYS A 15 -4.234 6.488 -3.581 1.00 0.00 O ATOM 219 CB CYS A 15 -3.449 3.332 -2.289 1.00 0.00 C ATOM 220 SG CYS A 15 -1.827 3.663 -3.011 1.00 0.00 S ATOM 0 H CYS A 15 -3.916 4.698 -4.966 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.511 3.932 -2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.434 3.553 -1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.694 2.275 -2.392 1.00 0.00 H new ATOM 225 N CYS A 16 -4.180 6.022 -1.437 1.00 0.00 N ATOM 226 CA CYS A 16 -3.971 7.457 -1.092 1.00 0.00 C ATOM 227 C CYS A 16 -2.508 7.849 -1.333 1.00 0.00 C ATOM 228 O CYS A 16 -1.616 7.042 -1.154 1.00 0.00 O ATOM 229 CB CYS A 16 -4.308 7.555 0.394 1.00 0.00 C ATOM 230 SG CYS A 16 -5.887 8.414 0.602 1.00 0.00 S ATOM 0 H CYS A 16 -4.222 5.384 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.585 8.123 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.364 6.558 0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.519 8.090 0.922 1.00 0.00 H new ATOM 235 N PRO A 17 -2.304 9.081 -1.733 1.00 0.00 N ATOM 236 CA PRO A 17 -0.934 9.579 -1.999 1.00 0.00 C ATOM 237 C PRO A 17 -0.077 9.485 -0.741 1.00 0.00 C ATOM 238 O PRO A 17 1.130 9.630 -0.785 1.00 0.00 O ATOM 239 CB PRO A 17 -1.174 11.044 -2.381 1.00 0.00 C ATOM 240 CG PRO A 17 -2.687 11.328 -2.326 1.00 0.00 C ATOM 241 CD PRO A 17 -3.417 10.037 -1.935 1.00 0.00 C ATOM 0 HA PRO A 17 -0.407 9.012 -2.766 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.641 11.705 -1.698 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.789 11.242 -3.381 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.897 12.115 -1.602 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.040 11.683 -3.294 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.010 10.166 -1.029 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.099 9.705 -2.718 1.00 0.00 H new ATOM 249 N HIS A 18 -0.688 9.259 0.385 1.00 0.00 N ATOM 250 CA HIS A 18 0.094 9.174 1.645 1.00 0.00 C ATOM 251 C HIS A 18 0.585 7.742 1.861 1.00 0.00 C ATOM 252 O HIS A 18 1.004 7.373 2.941 1.00 0.00 O ATOM 253 CB HIS A 18 -0.889 9.586 2.732 1.00 0.00 C ATOM 254 CG HIS A 18 -0.390 10.843 3.382 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.225 10.962 4.753 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.016 12.051 2.851 1.00 0.00 C ATOM 257 CE1 HIS A 18 0.230 12.205 4.999 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.375 12.911 3.874 1.00 0.00 N ATOM 0 H HIS A 18 -1.695 9.130 0.487 1.00 0.00 H new ATOM 0 HA HIS A 18 0.981 9.808 1.638 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.878 9.749 2.304 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.988 8.792 3.472 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.024 12.298 1.800 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.451 12.585 5.985 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.702 13.873 3.784 1.00 0.00 H new ATOM 267 N LEU A 19 0.536 6.935 0.838 1.00 0.00 N ATOM 268 CA LEU A 19 0.995 5.523 0.975 1.00 0.00 C ATOM 269 C LEU A 19 1.844 5.129 -0.238 1.00 0.00 C ATOM 270 O LEU A 19 2.142 5.941 -1.090 1.00 0.00 O ATOM 271 CB LEU A 19 -0.289 4.695 1.019 1.00 0.00 C ATOM 272 CG LEU A 19 -1.118 5.095 2.241 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.413 5.768 1.784 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.457 3.843 3.053 1.00 0.00 C ATOM 0 H LEU A 19 0.197 7.192 -0.089 1.00 0.00 H new ATOM 0 HA LEU A 19 1.611 5.369 1.861 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.866 4.853 0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.047 3.633 1.063 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.546 5.789 2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.002 6.052 2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.175 6.658 1.201 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.986 5.074 1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.048 4.124 3.925 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.029 3.152 2.434 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.536 3.360 3.379 1.00 0.00 H new ATOM 286 N ALA A 20 2.229 3.886 -0.323 1.00 0.00 N ATOM 287 CA ALA A 20 3.050 3.436 -1.482 1.00 0.00 C ATOM 288 C ALA A 20 2.629 2.024 -1.897 1.00 0.00 C ATOM 289 O ALA A 20 2.133 1.257 -1.097 1.00 0.00 O ATOM 290 CB ALA A 20 4.494 3.441 -0.981 1.00 0.00 C ATOM 0 H ALA A 20 2.010 3.161 0.361 1.00 0.00 H new ATOM 0 HA ALA A 20 2.926 4.080 -2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.158 3.119 -1.783 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.766 4.448 -0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.588 2.759 -0.136 1.00 0.00 H new ATOM 296 N CYS A 21 2.813 1.677 -3.137 1.00 0.00 N ATOM 297 CA CYS A 21 2.416 0.318 -3.594 1.00 0.00 C ATOM 298 C CYS A 21 3.583 -0.661 -3.438 1.00 0.00 C ATOM 299 O CYS A 21 4.535 -0.637 -4.192 1.00 0.00 O ATOM 300 CB CYS A 21 2.052 0.499 -5.067 1.00 0.00 C ATOM 301 SG CYS A 21 0.808 -0.724 -5.545 1.00 0.00 S ATOM 0 H CYS A 21 3.221 2.275 -3.855 1.00 0.00 H new ATOM 0 HA CYS A 21 1.589 -0.092 -3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.669 1.506 -5.236 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.941 0.388 -5.687 1.00 0.00 H new ATOM 306 N LYS A 22 3.513 -1.523 -2.461 1.00 0.00 N ATOM 307 CA LYS A 22 4.609 -2.511 -2.243 1.00 0.00 C ATOM 308 C LYS A 22 4.324 -3.319 -0.974 1.00 0.00 C ATOM 309 O LYS A 22 4.534 -2.855 0.129 1.00 0.00 O ATOM 310 CB LYS A 22 5.878 -1.675 -2.079 1.00 0.00 C ATOM 311 CG LYS A 22 5.601 -0.493 -1.149 1.00 0.00 C ATOM 312 CD LYS A 22 6.898 0.286 -0.914 1.00 0.00 C ATOM 313 CE LYS A 22 6.785 1.092 0.383 1.00 0.00 C ATOM 314 NZ LYS A 22 8.179 1.510 0.699 1.00 0.00 N ATOM 0 H LYS A 22 2.739 -1.586 -1.800 1.00 0.00 H new ATOM 0 HA LYS A 22 4.703 -3.220 -3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.680 -2.290 -1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.215 -1.314 -3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.846 0.160 -1.588 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.201 -0.849 -0.200 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.741 -0.402 -0.854 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.090 0.954 -1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.133 1.956 0.255 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.362 0.489 1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.184 2.068 1.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.775 0.667 0.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.553 2.088 -0.081 1.00 0.00 H new ATOM 328 N SER A 23 3.831 -4.519 -1.121 1.00 0.00 N ATOM 329 CA SER A 23 3.514 -5.347 0.079 1.00 0.00 C ATOM 330 C SER A 23 4.504 -6.505 0.231 1.00 0.00 C ATOM 331 O SER A 23 5.401 -6.687 -0.567 1.00 0.00 O ATOM 332 CB SER A 23 2.109 -5.892 -0.177 1.00 0.00 C ATOM 333 OG SER A 23 1.766 -5.693 -1.542 1.00 0.00 O ATOM 0 H SER A 23 3.634 -4.962 -2.019 1.00 0.00 H new ATOM 0 HA SER A 23 3.577 -4.761 0.996 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.069 -6.953 0.068 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.389 -5.388 0.467 1.00 0.00 H new ATOM 0 HG SER A 23 0.866 -6.044 -1.708 1.00 0.00 H new ATOM 339 N LYS A 24 4.327 -7.295 1.255 1.00 0.00 N ATOM 340 CA LYS A 24 5.226 -8.461 1.486 1.00 0.00 C ATOM 341 C LYS A 24 4.384 -9.668 1.909 1.00 0.00 C ATOM 342 O LYS A 24 4.797 -10.481 2.712 1.00 0.00 O ATOM 343 CB LYS A 24 6.166 -8.035 2.615 1.00 0.00 C ATOM 344 CG LYS A 24 5.374 -7.288 3.692 1.00 0.00 C ATOM 345 CD LYS A 24 6.222 -7.159 4.958 1.00 0.00 C ATOM 346 CE LYS A 24 6.313 -5.687 5.363 1.00 0.00 C ATOM 347 NZ LYS A 24 5.490 -5.580 6.601 1.00 0.00 N ATOM 0 H LYS A 24 3.589 -7.180 1.949 1.00 0.00 H new ATOM 0 HA LYS A 24 5.785 -8.744 0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.650 -8.910 3.048 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.956 -7.395 2.222 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.091 -6.300 3.330 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.450 -7.822 3.914 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.780 -7.743 5.766 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.220 -7.561 4.783 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.346 -5.391 5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.931 -5.036 4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.502 -4.598 6.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.511 -5.862 6.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.882 -6.206 7.334 1.00 0.00 H new ATOM 361 N TRP A 25 3.199 -9.773 1.373 1.00 0.00 N ATOM 362 CA TRP A 25 2.302 -10.906 1.730 1.00 0.00 C ATOM 363 C TRP A 25 0.917 -10.697 1.089 1.00 0.00 C ATOM 364 O TRP A 25 0.466 -11.542 0.341 1.00 0.00 O ATOM 365 CB TRP A 25 2.234 -10.906 3.262 1.00 0.00 C ATOM 366 CG TRP A 25 1.017 -11.649 3.715 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.096 -11.176 4.586 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.577 -12.985 3.337 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.880 -12.138 4.767 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.630 -13.271 4.018 1.00 0.00 C ATOM 371 CE3 TRP A 25 1.104 -13.966 2.479 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.292 -14.489 3.854 1.00 0.00 C ATOM 373 CZ3 TRP A 25 0.440 -15.192 2.310 1.00 0.00 C ATOM 374 CH2 TRP A 25 -0.754 -15.454 2.996 1.00 0.00 C ATOM 0 H TRP A 25 2.811 -9.115 0.697 1.00 0.00 H new ATOM 0 HA TRP A 25 2.667 -11.865 1.363 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.130 -11.370 3.675 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.206 -9.882 3.634 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.120 -10.207 5.061 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.687 -12.025 5.380 1.00 0.00 H new ATOM 0 HE3 TRP A 25 2.024 -13.776 1.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.212 -14.685 4.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.852 -15.938 1.647 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.258 -16.400 2.862 1.00 0.00 H new ATOM 385 N PRO A 26 0.289 -9.570 1.364 1.00 0.00 N ATOM 386 CA PRO A 26 -1.033 -9.274 0.756 1.00 0.00 C ATOM 387 C PRO A 26 -0.940 -9.367 -0.770 1.00 0.00 C ATOM 388 O PRO A 26 -1.934 -9.456 -1.461 1.00 0.00 O ATOM 389 CB PRO A 26 -1.303 -7.837 1.209 1.00 0.00 C ATOM 390 CG PRO A 26 -0.118 -7.362 2.071 1.00 0.00 C ATOM 391 CD PRO A 26 0.838 -8.544 2.285 1.00 0.00 C ATOM 0 HA PRO A 26 -1.822 -9.965 1.052 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.427 -7.185 0.344 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.230 -7.788 1.781 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.402 -6.540 1.579 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.475 -6.986 3.030 1.00 0.00 H new ATOM 0 HD2 PRO A 26 1.867 -8.284 2.036 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.837 -8.885 3.320 1.00 0.00 H new ATOM 399 N ARG A 27 0.261 -9.353 -1.290 1.00 0.00 N ATOM 400 CA ARG A 27 0.462 -9.455 -2.763 1.00 0.00 C ATOM 401 C ARG A 27 -0.162 -8.272 -3.507 1.00 0.00 C ATOM 402 O ARG A 27 -1.345 -8.248 -3.786 1.00 0.00 O ATOM 403 CB ARG A 27 -0.201 -10.771 -3.175 1.00 0.00 C ATOM 404 CG ARG A 27 0.757 -11.933 -2.906 1.00 0.00 C ATOM 405 CD ARG A 27 -0.036 -13.240 -2.822 1.00 0.00 C ATOM 406 NE ARG A 27 -0.916 -13.237 -4.024 1.00 0.00 N ATOM 407 CZ ARG A 27 -1.752 -14.221 -4.228 1.00 0.00 C ATOM 408 NH1 ARG A 27 -1.346 -15.457 -4.109 1.00 0.00 N ATOM 409 NH2 ARG A 27 -2.988 -13.970 -4.556 1.00 0.00 N ATOM 0 H ARG A 27 1.121 -9.274 -0.747 1.00 0.00 H new ATOM 0 HA ARG A 27 1.522 -9.435 -3.016 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.127 -10.913 -2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.466 -10.742 -4.232 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.500 -11.997 -3.701 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.299 -11.764 -1.976 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.628 -14.105 -2.821 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.622 -13.287 -1.904 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.866 -12.465 -4.689 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.377 -15.654 -3.857 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.998 -16.225 -4.268 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.304 -13.005 -4.654 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.640 -14.738 -4.715 1.00 0.00 H new ATOM 423 N ASN A 28 0.647 -7.309 -3.860 1.00 0.00 N ATOM 424 CA ASN A 28 0.154 -6.127 -4.628 1.00 0.00 C ATOM 425 C ASN A 28 -0.871 -5.296 -3.848 1.00 0.00 C ATOM 426 O ASN A 28 -2.061 -5.513 -3.945 1.00 0.00 O ATOM 427 CB ASN A 28 -0.487 -6.714 -5.886 1.00 0.00 C ATOM 428 CG ASN A 28 0.502 -7.666 -6.563 1.00 0.00 C ATOM 429 OD1 ASN A 28 1.698 -7.463 -6.500 1.00 0.00 O ATOM 430 ND2 ASN A 28 0.051 -8.702 -7.218 1.00 0.00 N ATOM 0 H ASN A 28 1.644 -7.291 -3.646 1.00 0.00 H new ATOM 0 HA ASN A 28 0.974 -5.442 -4.845 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.402 -7.247 -5.627 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.767 -5.914 -6.572 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.703 -9.339 -7.676 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.953 -8.874 -7.272 1.00 0.00 H new ATOM 437 N ILE A 29 -0.410 -4.313 -3.118 1.00 0.00 N ATOM 438 CA ILE A 29 -1.343 -3.411 -2.370 1.00 0.00 C ATOM 439 C ILE A 29 -0.629 -2.100 -2.051 1.00 0.00 C ATOM 440 O ILE A 29 0.454 -1.839 -2.532 1.00 0.00 O ATOM 441 CB ILE A 29 -1.730 -4.118 -1.073 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.513 -4.203 -0.150 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.240 -5.531 -1.370 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.368 -2.908 0.649 1.00 0.00 C ATOM 0 H ILE A 29 0.580 -4.093 -3.006 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.231 -3.192 -2.963 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.522 -3.548 -0.586 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.621 -5.048 0.529 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.388 -4.379 -0.738 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.512 -6.023 -0.436 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.114 -5.473 -2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.457 -6.103 -1.867 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.501 -2.979 1.303 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.239 -2.070 -0.036 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.263 -2.750 1.251 1.00 0.00 H new ATOM 456 N CYS A 30 -1.228 -1.274 -1.245 1.00 0.00 N ATOM 457 CA CYS A 30 -0.583 0.018 -0.895 1.00 0.00 C ATOM 458 C CYS A 30 -0.448 0.141 0.623 1.00 0.00 C ATOM 459 O CYS A 30 -1.427 0.223 1.338 1.00 0.00 O ATOM 460 CB CYS A 30 -1.526 1.084 -1.444 1.00 0.00 C ATOM 461 SG CYS A 30 -0.564 2.553 -1.892 1.00 0.00 S ATOM 0 H CYS A 30 -2.137 -1.437 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 30 0.421 0.112 -1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.058 0.703 -2.316 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.279 1.340 -0.698 1.00 0.00 H new ATOM 466 N VAL A 31 0.757 0.147 1.121 1.00 0.00 N ATOM 467 CA VAL A 31 0.947 0.257 2.597 1.00 0.00 C ATOM 468 C VAL A 31 1.262 1.693 3.005 1.00 0.00 C ATOM 469 O VAL A 31 1.909 2.432 2.289 1.00 0.00 O ATOM 470 CB VAL A 31 2.129 -0.650 2.929 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.709 -2.109 2.780 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.289 -0.344 1.981 1.00 0.00 C ATOM 0 H VAL A 31 1.616 0.081 0.574 1.00 0.00 H new ATOM 0 HA VAL A 31 0.042 -0.033 3.131 1.00 0.00 H new ATOM 0 HB VAL A 31 2.449 -0.472 3.956 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.553 -2.757 3.017 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.886 -2.322 3.462 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.388 -2.292 1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.133 -0.992 2.218 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.974 -0.520 0.952 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.588 0.698 2.096 1.00 0.00 H new ATOM 482 N TRP A 32 0.817 2.085 4.161 1.00 0.00 N ATOM 483 CA TRP A 32 1.084 3.464 4.647 1.00 0.00 C ATOM 484 C TRP A 32 2.598 3.677 4.802 1.00 0.00 C ATOM 485 O TRP A 32 3.310 2.815 5.280 1.00 0.00 O ATOM 486 CB TRP A 32 0.350 3.514 5.993 1.00 0.00 C ATOM 487 CG TRP A 32 1.157 4.246 7.022 1.00 0.00 C ATOM 488 CD1 TRP A 32 1.940 3.654 7.953 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.276 5.681 7.239 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.531 4.633 8.728 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.154 5.901 8.328 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.713 6.805 6.603 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.461 7.189 8.770 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.022 8.101 7.047 1.00 0.00 C ATOM 495 CH2 TRP A 32 1.893 8.292 8.128 1.00 0.00 C ATOM 0 H TRP A 32 0.273 1.503 4.798 1.00 0.00 H new ATOM 0 HA TRP A 32 0.745 4.249 3.971 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.615 4.005 5.866 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.148 2.500 6.339 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.080 2.590 8.071 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.168 4.443 9.501 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.040 6.669 5.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.133 7.332 9.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.586 8.956 6.552 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.125 9.292 8.465 1.00 0.00 H new ATOM 506 N ASP A 33 3.090 4.817 4.405 1.00 0.00 N ATOM 507 CA ASP A 33 4.552 5.085 4.533 1.00 0.00 C ATOM 508 C ASP A 33 4.933 5.234 6.009 1.00 0.00 C ATOM 509 O ASP A 33 4.305 4.664 6.881 1.00 0.00 O ATOM 510 CB ASP A 33 4.780 6.401 3.787 1.00 0.00 C ATOM 511 CG ASP A 33 4.233 7.562 4.616 1.00 0.00 C ATOM 512 OD1 ASP A 33 3.263 7.353 5.327 1.00 0.00 O ATOM 513 OD2 ASP A 33 4.792 8.645 4.528 1.00 0.00 O ATOM 0 H ASP A 33 2.544 5.576 3.997 1.00 0.00 H new ATOM 0 HA ASP A 33 5.158 4.275 4.127 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.844 6.545 3.599 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.286 6.370 2.816 1.00 0.00 H new