USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 161:sc= 0.604 (180deg=0.327) USER MOD Single : A 4 SER OG : rot -90:sc= 0.947 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.052 USER MOD Single : A 20 LYS NZ :NH3+ 147:sc= -1.13 (180deg=-2.32!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.063 X(o=-0.063,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.840 -1.207 2.365 1.00 0.00 N ATOM 2 CA CYS A 1 6.387 -0.801 1.035 1.00 0.00 C ATOM 3 C CYS A 1 6.292 0.724 0.962 1.00 0.00 C ATOM 4 O CYS A 1 7.242 1.386 0.594 1.00 0.00 O ATOM 5 CB CYS A 1 5.542 -1.450 -0.056 1.00 0.00 C ATOM 6 SG CYS A 1 6.191 -2.873 -0.964 1.00 0.00 S ATOM 0 H3 CYS A 1 5.584 -2.215 2.342 1.00 0.00 H new ATOM 0 HA CYS A 1 7.422 -1.117 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.601 -1.756 0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.305 -0.677 -0.787 1.00 0.00 H new ATOM 11 N GLY A 2 5.132 1.218 1.323 1.00 0.00 N ATOM 12 CA GLY A 2 4.886 2.681 1.309 1.00 0.00 C ATOM 13 C GLY A 2 3.944 3.036 2.457 1.00 0.00 C ATOM 14 O GLY A 2 4.390 3.315 3.554 1.00 0.00 O ATOM 0 H GLY A 2 4.339 0.655 1.630 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.826 3.222 1.412 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.449 2.980 0.356 1.00 0.00 H new ATOM 18 N GLU A 3 2.670 2.999 2.150 1.00 0.00 N ATOM 19 CA GLU A 3 1.583 3.321 3.136 1.00 0.00 C ATOM 20 C GLU A 3 0.205 3.381 2.450 1.00 0.00 C ATOM 21 O GLU A 3 0.052 2.973 1.318 1.00 0.00 O ATOM 22 CB GLU A 3 1.848 4.696 3.802 1.00 0.00 C ATOM 23 CG GLU A 3 1.575 4.609 5.324 1.00 0.00 C ATOM 24 CD GLU A 3 0.848 5.882 5.786 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.549 6.849 6.039 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.367 5.815 5.858 1.00 0.00 O ATOM 0 H GLU A 3 2.324 2.750 1.223 1.00 0.00 H new ATOM 0 HA GLU A 3 1.583 2.529 3.885 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.879 5.002 3.626 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.209 5.456 3.352 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.970 3.730 5.546 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.513 4.495 5.867 1.00 0.00 H new ATOM 33 N SER A 4 -0.755 3.905 3.172 1.00 0.00 N ATOM 34 CA SER A 4 -2.155 4.038 2.666 1.00 0.00 C ATOM 35 C SER A 4 -2.326 4.487 1.217 1.00 0.00 C ATOM 36 O SER A 4 -1.562 5.263 0.676 1.00 0.00 O ATOM 37 CB SER A 4 -2.916 5.018 3.567 1.00 0.00 C ATOM 38 OG SER A 4 -2.099 6.179 3.640 1.00 0.00 O ATOM 0 H SER A 4 -0.620 4.256 4.120 1.00 0.00 H new ATOM 0 HA SER A 4 -2.550 3.022 2.694 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.896 5.253 3.152 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.083 4.593 4.557 1.00 0.00 H new ATOM 0 HG SER A 4 -1.482 6.098 4.397 1.00 0.00 H new ATOM 44 N CYS A 5 -3.375 3.936 0.671 1.00 0.00 N ATOM 45 CA CYS A 5 -3.789 4.189 -0.733 1.00 0.00 C ATOM 46 C CYS A 5 -5.246 4.667 -0.772 1.00 0.00 C ATOM 47 O CYS A 5 -5.969 4.451 -1.726 1.00 0.00 O ATOM 48 CB CYS A 5 -3.586 2.870 -1.502 1.00 0.00 C ATOM 49 SG CYS A 5 -3.689 1.338 -0.541 1.00 0.00 S ATOM 0 H CYS A 5 -3.988 3.291 1.169 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.195 4.977 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.330 2.823 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.608 2.904 -1.982 1.00 0.00 H new ATOM 54 N VAL A 6 -5.616 5.320 0.299 1.00 0.00 N ATOM 55 CA VAL A 6 -7.001 5.861 0.442 1.00 0.00 C ATOM 56 C VAL A 6 -7.104 7.159 -0.369 1.00 0.00 C ATOM 57 O VAL A 6 -7.827 7.233 -1.345 1.00 0.00 O ATOM 58 CB VAL A 6 -7.280 6.127 1.949 1.00 0.00 C ATOM 59 CG1 VAL A 6 -8.719 6.666 2.136 1.00 0.00 C ATOM 60 CG2 VAL A 6 -7.136 4.811 2.737 1.00 0.00 C ATOM 0 H VAL A 6 -5.005 5.504 1.095 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.739 5.151 0.069 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.565 6.864 2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.904 6.849 3.194 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.834 7.597 1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.434 5.932 1.764 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.331 4.996 3.793 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.851 4.080 2.359 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.124 4.424 2.618 1.00 0.00 H new ATOM 70 N TRP A 7 -6.362 8.140 0.077 1.00 0.00 N ATOM 71 CA TRP A 7 -6.335 9.472 -0.580 1.00 0.00 C ATOM 72 C TRP A 7 -5.403 9.473 -1.796 1.00 0.00 C ATOM 73 O TRP A 7 -5.722 10.038 -2.823 1.00 0.00 O ATOM 74 CB TRP A 7 -5.860 10.503 0.449 1.00 0.00 C ATOM 75 CG TRP A 7 -6.404 11.888 0.078 1.00 0.00 C ATOM 76 CD1 TRP A 7 -5.783 12.804 -0.725 1.00 0.00 C ATOM 77 CD2 TRP A 7 -7.592 12.412 0.492 1.00 0.00 C ATOM 78 NE1 TRP A 7 -6.613 13.819 -0.754 1.00 0.00 N ATOM 79 CE2 TRP A 7 -7.723 13.686 -0.060 1.00 0.00 C ATOM 80 CE3 TRP A 7 -8.598 11.902 1.312 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -8.858 14.449 0.207 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -9.732 12.665 1.578 1.00 0.00 C ATOM 83 CH2 TRP A 7 -9.862 13.938 1.026 1.00 0.00 C ATOM 0 H TRP A 7 -5.757 8.065 0.895 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.335 9.720 -0.936 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -6.202 10.222 1.445 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.771 10.525 0.480 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.828 12.713 -1.221 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -6.409 14.665 -1.286 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.498 10.916 1.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.959 15.436 -0.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.511 12.270 2.213 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -10.742 14.529 1.233 1.00 0.00 H new ATOM 94 N ILE A 8 -4.275 8.832 -1.618 1.00 0.00 N ATOM 95 CA ILE A 8 -3.243 8.726 -2.682 1.00 0.00 C ATOM 96 C ILE A 8 -2.854 7.249 -2.916 1.00 0.00 C ATOM 97 O ILE A 8 -1.940 6.751 -2.285 1.00 0.00 O ATOM 98 CB ILE A 8 -2.005 9.566 -2.247 1.00 0.00 C ATOM 99 CG1 ILE A 8 -1.757 9.457 -0.707 1.00 0.00 C ATOM 100 CG2 ILE A 8 -2.237 11.043 -2.635 1.00 0.00 C ATOM 101 CD1 ILE A 8 -0.296 9.820 -0.385 1.00 0.00 C ATOM 0 H ILE A 8 -4.024 8.364 -0.747 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.635 9.111 -3.623 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.124 9.177 -2.757 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.433 10.125 -0.173 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.973 8.445 -0.366 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.375 11.638 -2.334 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.371 11.119 -3.714 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.129 11.416 -2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.130 9.742 0.689 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.373 9.135 -0.906 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.095 10.841 -0.710 1.00 0.00 H new ATOM 113 N PRO A 9 -3.552 6.580 -3.810 1.00 0.00 N ATOM 114 CA PRO A 9 -3.204 5.192 -4.231 1.00 0.00 C ATOM 115 C PRO A 9 -1.782 5.092 -4.804 1.00 0.00 C ATOM 116 O PRO A 9 -1.319 5.983 -5.490 1.00 0.00 O ATOM 117 CB PRO A 9 -4.261 4.784 -5.258 1.00 0.00 C ATOM 118 CG PRO A 9 -5.315 5.901 -5.298 1.00 0.00 C ATOM 119 CD PRO A 9 -4.768 7.099 -4.511 1.00 0.00 C ATOM 0 HA PRO A 9 -3.205 4.519 -3.374 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.809 4.647 -6.240 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.718 3.834 -4.982 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.528 6.187 -6.328 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.253 5.556 -4.863 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.518 7.926 -5.175 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.504 7.473 -3.799 1.00 0.00 H new ATOM 127 N CYS A 10 -1.141 3.992 -4.491 1.00 0.00 N ATOM 128 CA CYS A 10 0.254 3.738 -4.968 1.00 0.00 C ATOM 129 C CYS A 10 0.289 3.505 -6.486 1.00 0.00 C ATOM 130 O CYS A 10 -0.726 3.246 -7.103 1.00 0.00 O ATOM 131 CB CYS A 10 0.813 2.499 -4.238 1.00 0.00 C ATOM 132 SG CYS A 10 -0.369 1.351 -3.491 1.00 0.00 S ATOM 0 H CYS A 10 -1.533 3.247 -3.915 1.00 0.00 H new ATOM 0 HA CYS A 10 0.865 4.614 -4.749 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.420 1.938 -4.948 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.483 2.848 -3.452 1.00 0.00 H new ATOM 137 N ILE A 11 1.478 3.608 -7.026 1.00 0.00 N ATOM 138 CA ILE A 11 1.703 3.413 -8.492 1.00 0.00 C ATOM 139 C ILE A 11 2.892 2.459 -8.655 1.00 0.00 C ATOM 140 O ILE A 11 2.774 1.405 -9.249 1.00 0.00 O ATOM 141 CB ILE A 11 2.007 4.781 -9.149 1.00 0.00 C ATOM 142 CG1 ILE A 11 1.015 5.894 -8.679 1.00 0.00 C ATOM 143 CG2 ILE A 11 1.993 4.652 -10.691 1.00 0.00 C ATOM 144 CD1 ILE A 11 -0.442 5.609 -9.118 1.00 0.00 C ATOM 0 H ILE A 11 2.323 3.825 -6.498 1.00 0.00 H new ATOM 0 HA ILE A 11 0.821 2.992 -8.974 1.00 0.00 H new ATOM 0 HB ILE A 11 3.003 5.084 -8.827 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.055 5.977 -7.593 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.332 6.855 -9.084 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.208 5.622 -11.139 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.750 3.932 -11.003 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.011 4.311 -11.019 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.091 6.411 -8.767 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.490 5.553 -10.205 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.772 4.662 -8.691 1.00 0.00 H new ATOM 156 N SER A 12 4.007 2.878 -8.111 1.00 0.00 N ATOM 157 CA SER A 12 5.255 2.068 -8.176 1.00 0.00 C ATOM 158 C SER A 12 5.070 0.830 -7.294 1.00 0.00 C ATOM 159 O SER A 12 5.267 -0.287 -7.732 1.00 0.00 O ATOM 160 CB SER A 12 6.422 2.928 -7.672 1.00 0.00 C ATOM 161 OG SER A 12 7.580 2.222 -8.097 1.00 0.00 O ATOM 0 H SER A 12 4.103 3.765 -7.616 1.00 0.00 H new ATOM 0 HA SER A 12 5.469 1.750 -9.196 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.389 3.932 -8.095 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.397 3.038 -6.588 1.00 0.00 H new ATOM 0 HG SER A 12 8.382 2.709 -7.814 1.00 0.00 H new ATOM 167 N ALA A 13 4.692 1.091 -6.068 1.00 0.00 N ATOM 168 CA ALA A 13 4.462 0.003 -5.076 1.00 0.00 C ATOM 169 C ALA A 13 3.301 -0.890 -5.535 1.00 0.00 C ATOM 170 O ALA A 13 3.291 -2.073 -5.262 1.00 0.00 O ATOM 171 CB ALA A 13 4.139 0.636 -3.713 1.00 0.00 C ATOM 0 H ALA A 13 4.531 2.032 -5.709 1.00 0.00 H new ATOM 0 HA ALA A 13 5.357 -0.614 -4.990 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.968 -0.150 -2.978 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.976 1.257 -3.393 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.243 1.251 -3.801 1.00 0.00 H new ATOM 177 N ALA A 14 2.357 -0.297 -6.224 1.00 0.00 N ATOM 178 CA ALA A 14 1.172 -1.064 -6.727 1.00 0.00 C ATOM 179 C ALA A 14 1.595 -2.289 -7.559 1.00 0.00 C ATOM 180 O ALA A 14 0.882 -3.273 -7.617 1.00 0.00 O ATOM 181 CB ALA A 14 0.311 -0.126 -7.583 1.00 0.00 C ATOM 0 H ALA A 14 2.356 0.695 -6.462 1.00 0.00 H new ATOM 0 HA ALA A 14 0.606 -1.432 -5.871 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.557 -0.669 -7.957 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.022 0.717 -6.977 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.899 0.242 -8.424 1.00 0.00 H new ATOM 187 N LEU A 15 2.747 -2.184 -8.176 1.00 0.00 N ATOM 188 CA LEU A 15 3.283 -3.291 -9.014 1.00 0.00 C ATOM 189 C LEU A 15 3.760 -4.449 -8.122 1.00 0.00 C ATOM 190 O LEU A 15 3.079 -5.451 -8.008 1.00 0.00 O ATOM 191 CB LEU A 15 4.445 -2.730 -9.864 1.00 0.00 C ATOM 192 CG LEU A 15 3.897 -1.695 -10.888 1.00 0.00 C ATOM 193 CD1 LEU A 15 5.027 -0.725 -11.290 1.00 0.00 C ATOM 194 CD2 LEU A 15 3.388 -2.427 -12.150 1.00 0.00 C ATOM 0 H LEU A 15 3.346 -1.360 -8.130 1.00 0.00 H new ATOM 0 HA LEU A 15 2.506 -3.683 -9.670 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.186 -2.259 -9.218 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.949 -3.542 -10.388 1.00 0.00 H new ATOM 0 HG LEU A 15 3.076 -1.141 -10.433 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.645 0.001 -12.008 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.391 -0.203 -10.405 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.845 -1.286 -11.742 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.005 -1.698 -12.864 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.208 -2.983 -12.604 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.591 -3.117 -11.874 1.00 0.00 H new ATOM 206 N GLY A 16 4.911 -4.278 -7.516 1.00 0.00 N ATOM 207 CA GLY A 16 5.482 -5.330 -6.620 1.00 0.00 C ATOM 208 C GLY A 16 4.529 -5.558 -5.444 1.00 0.00 C ATOM 209 O GLY A 16 4.018 -6.643 -5.245 1.00 0.00 O ATOM 0 H GLY A 16 5.486 -3.441 -7.607 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.625 -6.258 -7.173 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.462 -5.022 -6.256 1.00 0.00 H new ATOM 213 N CYS A 17 4.328 -4.498 -4.704 1.00 0.00 N ATOM 214 CA CYS A 17 3.424 -4.534 -3.517 1.00 0.00 C ATOM 215 C CYS A 17 1.964 -4.503 -4.009 1.00 0.00 C ATOM 216 O CYS A 17 1.718 -4.455 -5.200 1.00 0.00 O ATOM 217 CB CYS A 17 3.732 -3.311 -2.635 1.00 0.00 C ATOM 218 SG CYS A 17 5.374 -2.562 -2.784 1.00 0.00 S ATOM 0 H CYS A 17 4.762 -3.591 -4.877 1.00 0.00 H new ATOM 0 HA CYS A 17 3.577 -5.441 -2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.991 -2.543 -2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.589 -3.603 -1.595 1.00 0.00 H new ATOM 223 N SER A 18 1.040 -4.532 -3.081 1.00 0.00 N ATOM 224 CA SER A 18 -0.414 -4.506 -3.446 1.00 0.00 C ATOM 225 C SER A 18 -1.213 -3.752 -2.380 1.00 0.00 C ATOM 226 O SER A 18 -1.065 -4.008 -1.199 1.00 0.00 O ATOM 227 CB SER A 18 -0.933 -5.952 -3.558 1.00 0.00 C ATOM 228 OG SER A 18 -0.221 -6.501 -4.658 1.00 0.00 O ATOM 0 H SER A 18 1.230 -4.573 -2.080 1.00 0.00 H new ATOM 0 HA SER A 18 -0.536 -3.995 -4.401 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.744 -6.513 -2.643 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.009 -5.975 -3.730 1.00 0.00 H new ATOM 0 HG SER A 18 -0.497 -7.431 -4.795 1.00 0.00 H new ATOM 234 N CYS A 19 -2.040 -2.841 -2.829 1.00 0.00 N ATOM 235 CA CYS A 19 -2.871 -2.046 -1.877 1.00 0.00 C ATOM 236 C CYS A 19 -3.996 -2.911 -1.303 1.00 0.00 C ATOM 237 O CYS A 19 -4.768 -3.507 -2.029 1.00 0.00 O ATOM 238 CB CYS A 19 -3.475 -0.839 -2.603 1.00 0.00 C ATOM 239 SG CYS A 19 -4.754 0.076 -1.703 1.00 0.00 S ATOM 0 H CYS A 19 -2.175 -2.614 -3.814 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.236 -1.702 -1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.669 -0.148 -2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.899 -1.183 -3.546 1.00 0.00 H new ATOM 244 N LYS A 20 -4.037 -2.942 0.003 1.00 0.00 N ATOM 245 CA LYS A 20 -5.067 -3.732 0.739 1.00 0.00 C ATOM 246 C LYS A 20 -5.113 -3.215 2.178 1.00 0.00 C ATOM 247 O LYS A 20 -4.085 -2.901 2.749 1.00 0.00 O ATOM 248 CB LYS A 20 -4.677 -5.234 0.715 1.00 0.00 C ATOM 249 CG LYS A 20 -5.901 -6.082 0.284 1.00 0.00 C ATOM 250 CD LYS A 20 -5.440 -7.421 -0.341 1.00 0.00 C ATOM 251 CE LYS A 20 -5.199 -7.247 -1.858 1.00 0.00 C ATOM 252 NZ LYS A 20 -3.874 -6.609 -2.106 1.00 0.00 N ATOM 0 H LYS A 20 -3.383 -2.440 0.604 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.047 -3.624 0.274 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.849 -5.394 0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.334 -5.547 1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.538 -6.277 1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.501 -5.525 -0.436 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.525 -7.761 0.143 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.195 -8.189 -0.171 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.240 -8.217 -2.353 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.991 -6.635 -2.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.473 -6.975 -2.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.993 -5.578 -2.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.231 -6.828 -1.319 1.00 0.00 H new ATOM 266 N ASN A 21 -6.309 -3.144 2.715 1.00 0.00 N ATOM 267 CA ASN A 21 -6.512 -2.655 4.119 1.00 0.00 C ATOM 268 C ASN A 21 -5.849 -1.273 4.273 1.00 0.00 C ATOM 269 O ASN A 21 -5.031 -1.055 5.145 1.00 0.00 O ATOM 270 CB ASN A 21 -5.891 -3.692 5.104 1.00 0.00 C ATOM 271 CG ASN A 21 -6.355 -5.104 4.717 1.00 0.00 C ATOM 272 OD1 ASN A 21 -5.667 -5.831 4.026 1.00 0.00 O ATOM 273 ND2 ASN A 21 -7.513 -5.526 5.142 1.00 0.00 N ATOM 0 H ASN A 21 -7.168 -3.409 2.232 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.574 -2.552 4.344 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.803 -3.633 5.073 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.193 -3.465 6.126 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.837 -6.461 4.895 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.095 -4.921 5.722 1.00 0.00 H new ATOM 280 N LYS A 22 -6.254 -0.394 3.387 1.00 0.00 N ATOM 281 CA LYS A 22 -5.757 1.022 3.319 1.00 0.00 C ATOM 282 C LYS A 22 -4.249 1.172 3.609 1.00 0.00 C ATOM 283 O LYS A 22 -3.825 2.034 4.356 1.00 0.00 O ATOM 284 CB LYS A 22 -6.601 1.901 4.315 1.00 0.00 C ATOM 285 CG LYS A 22 -6.605 1.359 5.765 1.00 0.00 C ATOM 286 CD LYS A 22 -7.208 2.420 6.717 1.00 0.00 C ATOM 287 CE LYS A 22 -8.738 2.486 6.541 1.00 0.00 C ATOM 288 NZ LYS A 22 -9.327 3.380 7.579 1.00 0.00 N ATOM 0 H LYS A 22 -6.946 -0.613 2.670 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.888 1.362 2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.205 2.916 4.316 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.628 1.960 3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.185 0.438 5.817 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.589 1.114 6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.964 2.173 7.750 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.769 3.396 6.511 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.983 2.858 5.546 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.166 1.487 6.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.359 3.421 7.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.105 3.007 8.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.928 4.335 7.481 1.00 0.00 H new ATOM 302 N VAL A 23 -3.490 0.294 2.998 1.00 0.00 N ATOM 303 CA VAL A 23 -2.010 0.274 3.141 1.00 0.00 C ATOM 304 C VAL A 23 -1.414 -0.298 1.834 1.00 0.00 C ATOM 305 O VAL A 23 -1.961 -1.240 1.294 1.00 0.00 O ATOM 306 CB VAL A 23 -1.703 -0.591 4.413 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.986 -1.920 4.098 1.00 0.00 C ATOM 308 CG2 VAL A 23 -0.872 0.243 5.408 1.00 0.00 C ATOM 0 H VAL A 23 -3.856 -0.434 2.385 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.562 1.257 3.282 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.662 -0.865 4.852 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.806 -2.465 5.025 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.610 -2.523 3.438 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.034 -1.713 3.608 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.657 -0.355 6.293 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.064 0.544 4.937 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.435 1.130 5.698 1.00 0.00 H new ATOM 318 N CYS A 24 -0.327 0.267 1.362 1.00 0.00 N ATOM 319 CA CYS A 24 0.314 -0.229 0.097 1.00 0.00 C ATOM 320 C CYS A 24 1.505 -1.132 0.438 1.00 0.00 C ATOM 321 O CYS A 24 2.624 -0.848 0.060 1.00 0.00 O ATOM 322 CB CYS A 24 0.786 0.983 -0.728 1.00 0.00 C ATOM 323 SG CYS A 24 -0.470 1.970 -1.572 1.00 0.00 S ATOM 0 H CYS A 24 0.148 1.056 1.801 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.406 -0.808 -0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.341 1.645 -0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.489 0.623 -1.479 1.00 0.00 H new ATOM 328 N TYR A 25 1.227 -2.197 1.146 1.00 0.00 N ATOM 329 CA TYR A 25 2.295 -3.165 1.555 1.00 0.00 C ATOM 330 C TYR A 25 2.306 -4.412 0.668 1.00 0.00 C ATOM 331 O TYR A 25 1.373 -4.661 -0.071 1.00 0.00 O ATOM 332 CB TYR A 25 2.046 -3.575 3.004 1.00 0.00 C ATOM 333 CG TYR A 25 2.216 -2.401 3.999 1.00 0.00 C ATOM 334 CD1 TYR A 25 2.566 -1.110 3.619 1.00 0.00 C ATOM 335 CD2 TYR A 25 1.994 -2.651 5.337 1.00 0.00 C ATOM 336 CE1 TYR A 25 2.685 -0.111 4.557 1.00 0.00 C ATOM 337 CE2 TYR A 25 2.115 -1.650 6.273 1.00 0.00 C ATOM 338 CZ TYR A 25 2.462 -0.370 5.891 1.00 0.00 C ATOM 339 OH TYR A 25 2.584 0.636 6.828 1.00 0.00 O ATOM 0 H TYR A 25 0.289 -2.442 1.464 1.00 0.00 H new ATOM 0 HA TYR A 25 3.264 -2.677 1.447 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.037 -3.978 3.094 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.735 -4.376 3.273 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.746 -0.890 2.577 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.721 -3.647 5.654 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.956 0.887 4.244 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.937 -1.868 7.316 1.00 0.00 H new ATOM 0 HH TYR A 25 2.390 0.278 7.719 1.00 0.00 H new ATOM 349 N ARG A 26 3.377 -5.159 0.783 1.00 0.00 N ATOM 350 CA ARG A 26 3.533 -6.416 -0.016 1.00 0.00 C ATOM 351 C ARG A 26 3.067 -7.562 0.899 1.00 0.00 C ATOM 352 O ARG A 26 3.751 -8.546 1.109 1.00 0.00 O ATOM 353 CB ARG A 26 5.033 -6.566 -0.419 1.00 0.00 C ATOM 354 CG ARG A 26 5.173 -7.319 -1.775 1.00 0.00 C ATOM 355 CD ARG A 26 5.565 -8.793 -1.552 1.00 0.00 C ATOM 356 NE ARG A 26 4.312 -9.575 -1.317 1.00 0.00 N ATOM 357 CZ ARG A 26 4.342 -10.848 -1.014 1.00 0.00 C ATOM 358 NH1 ARG A 26 5.480 -11.483 -0.911 1.00 0.00 N ATOM 359 NH2 ARG A 26 3.203 -11.455 -0.821 1.00 0.00 N ATOM 0 H ARG A 26 4.159 -4.949 1.403 1.00 0.00 H new ATOM 0 HA ARG A 26 2.947 -6.414 -0.935 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.493 -5.581 -0.497 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.570 -7.108 0.359 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.231 -7.268 -2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.926 -6.828 -2.391 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.099 -9.181 -2.420 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.236 -8.884 -0.698 1.00 0.00 H new ATOM 0 HE ARG A 26 3.411 -9.104 -1.395 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.357 -10.986 -1.067 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.491 -12.475 -0.674 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.328 -10.938 -0.908 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.188 -12.447 -0.583 1.00 0.00 H new ATOM 373 N ASN A 27 1.880 -7.367 1.420 1.00 0.00 N ATOM 374 CA ASN A 27 1.230 -8.352 2.339 1.00 0.00 C ATOM 375 C ASN A 27 2.140 -8.771 3.512 1.00 0.00 C ATOM 376 O ASN A 27 2.146 -9.916 3.922 1.00 0.00 O ATOM 377 CB ASN A 27 0.812 -9.585 1.488 1.00 0.00 C ATOM 378 CG ASN A 27 -0.368 -10.301 2.157 1.00 0.00 C ATOM 379 OD1 ASN A 27 -1.511 -9.925 1.997 1.00 0.00 O ATOM 380 ND2 ASN A 27 -0.133 -11.336 2.918 1.00 0.00 N ATOM 0 H ASN A 27 1.317 -6.536 1.239 1.00 0.00 H new ATOM 0 HA ASN A 27 0.360 -7.885 2.801 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.534 -9.268 0.483 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.654 -10.270 1.385 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.907 -11.821 3.372 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.824 -11.659 3.058 1.00 0.00 H new ATOM 387 N GLY A 28 2.885 -7.819 4.017 1.00 0.00 N ATOM 388 CA GLY A 28 3.803 -8.111 5.155 1.00 0.00 C ATOM 389 C GLY A 28 4.877 -7.043 5.396 1.00 0.00 C ATOM 390 O GLY A 28 5.234 -6.796 6.532 1.00 0.00 O ATOM 0 H GLY A 28 2.895 -6.853 3.689 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.211 -8.224 6.063 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.294 -9.067 4.973 1.00 0.00 H new ATOM 394 N ILE A 29 5.358 -6.442 4.336 1.00 0.00 N ATOM 395 CA ILE A 29 6.415 -5.388 4.464 1.00 0.00 C ATOM 396 C ILE A 29 5.817 -3.986 4.221 1.00 0.00 C ATOM 397 O ILE A 29 5.017 -3.828 3.320 1.00 0.00 O ATOM 398 CB ILE A 29 7.539 -5.706 3.430 1.00 0.00 C ATOM 399 CG1 ILE A 29 8.827 -4.921 3.806 1.00 0.00 C ATOM 400 CG2 ILE A 29 7.095 -5.340 1.993 1.00 0.00 C ATOM 401 CD1 ILE A 29 10.009 -5.373 2.927 1.00 0.00 C ATOM 0 H ILE A 29 5.062 -6.637 3.380 1.00 0.00 H new ATOM 0 HA ILE A 29 6.830 -5.389 5.472 1.00 0.00 H new ATOM 0 HB ILE A 29 7.742 -6.777 3.457 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.659 -3.852 3.678 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.065 -5.083 4.857 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.898 -5.572 1.294 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.207 -5.914 1.729 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.867 -4.275 1.943 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.903 -4.814 3.203 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.187 -6.438 3.076 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.775 -5.188 1.879 1.00 0.00 H new ATOM 413 N PRO A 30 6.203 -3.004 5.008 1.00 0.00 N ATOM 414 CA PRO A 30 5.846 -1.592 4.718 1.00 0.00 C ATOM 415 C PRO A 30 6.569 -1.136 3.448 1.00 0.00 C ATOM 416 O PRO A 30 7.722 -0.751 3.476 1.00 0.00 O ATOM 417 CB PRO A 30 6.254 -0.789 5.959 1.00 0.00 C ATOM 418 CG PRO A 30 7.000 -1.751 6.901 1.00 0.00 C ATOM 419 CD PRO A 30 7.010 -3.149 6.254 1.00 0.00 C ATOM 0 HA PRO A 30 4.782 -1.451 4.528 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.893 0.049 5.681 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.376 -0.371 6.452 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.019 -1.403 7.070 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.510 -1.786 7.874 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.026 -3.473 6.030 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.577 -3.895 6.920 1.00 0.00 H new