USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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+ 153:sc= -1.15 (180deg=-2.76!) USER MOD Single : A 20 SER OG : rot -104:sc= 0.0578 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HE2:sc= 0.0166 F(o=-0.7,f=0.017) USER MOD Single : A 32 GLN : amide:sc= -0.196 K(o=-0.2,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 4 -1.984 4.024 -7.217 1.00 0.00 N ATOM 54 CA CYS A 4 -1.658 2.894 -6.302 1.00 0.00 C ATOM 55 C CYS A 4 -0.818 3.388 -5.121 1.00 0.00 C ATOM 56 O CYS A 4 -0.007 4.283 -5.255 1.00 0.00 O ATOM 57 CB CYS A 4 -0.864 1.907 -7.159 1.00 0.00 C ATOM 58 SG CYS A 4 0.799 2.555 -7.456 1.00 0.00 S ATOM 0 HA CYS A 4 -2.551 2.436 -5.878 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.804 0.941 -6.657 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.375 1.742 -8.108 1.00 0.00 H new ATOM 63 N ALA A 5 -1.005 2.809 -3.968 1.00 0.00 N ATOM 64 CA ALA A 5 -0.218 3.240 -2.777 1.00 0.00 C ATOM 65 C ALA A 5 1.284 3.133 -3.065 1.00 0.00 C ATOM 66 O ALA A 5 1.702 2.445 -3.974 1.00 0.00 O ATOM 67 CB ALA A 5 -0.627 2.268 -1.669 1.00 0.00 C ATOM 0 H ALA A 5 -1.670 2.054 -3.798 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.411 4.277 -2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.092 2.515 -0.752 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.700 2.346 -1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.381 1.249 -1.969 1.00 0.00 H new ATOM 73 N ARG A 6 2.096 3.811 -2.299 1.00 0.00 N ATOM 74 CA ARG A 6 3.569 3.750 -2.532 1.00 0.00 C ATOM 75 C ARG A 6 4.266 3.076 -1.345 1.00 0.00 C ATOM 76 O ARG A 6 3.641 2.414 -0.541 1.00 0.00 O ATOM 77 CB ARG A 6 4.009 5.210 -2.658 1.00 0.00 C ATOM 78 CG ARG A 6 3.326 5.848 -3.871 1.00 0.00 C ATOM 79 CD ARG A 6 3.327 7.371 -3.714 1.00 0.00 C ATOM 80 NE ARG A 6 1.965 7.801 -4.133 1.00 0.00 N ATOM 81 CZ ARG A 6 1.715 8.045 -5.391 1.00 0.00 C ATOM 82 NH1 ARG A 6 1.515 7.057 -6.221 1.00 0.00 N ATOM 83 NH2 ARG A 6 1.665 9.278 -5.819 1.00 0.00 N ATOM 0 H ARG A 6 1.804 4.404 -1.522 1.00 0.00 H new ATOM 0 HA ARG A 6 3.825 3.170 -3.419 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.750 5.758 -1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.092 5.266 -2.766 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.847 5.566 -4.786 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.303 5.481 -3.961 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.533 7.662 -2.684 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.095 7.832 -4.335 1.00 0.00 H new ATOM 0 HE ARG A 6 1.227 7.905 -3.437 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.554 6.094 -5.887 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.320 7.248 -7.204 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.821 10.050 -5.171 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.470 9.469 -6.802 1.00 0.00 H new ATOM 97 N VAL A 7 5.557 3.240 -1.229 1.00 0.00 N ATOM 98 CA VAL A 7 6.292 2.610 -0.094 1.00 0.00 C ATOM 99 C VAL A 7 6.259 3.524 1.131 1.00 0.00 C ATOM 100 O VAL A 7 7.283 3.908 1.659 1.00 0.00 O ATOM 101 CB VAL A 7 7.727 2.443 -0.593 1.00 0.00 C ATOM 102 CG1 VAL A 7 8.407 3.811 -0.664 1.00 0.00 C ATOM 103 CG2 VAL A 7 8.498 1.544 0.376 1.00 0.00 C ATOM 0 H VAL A 7 6.134 3.783 -1.871 1.00 0.00 H new ATOM 0 HA VAL A 7 5.849 1.660 0.204 1.00 0.00 H new ATOM 0 HB VAL A 7 7.717 1.991 -1.585 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.430 3.691 -1.020 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.857 4.455 -1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.419 4.263 0.328 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.522 1.423 0.023 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.507 2.000 1.366 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.015 0.568 0.430 1.00 0.00 H new ATOM 113 N LYS A 8 5.088 3.871 1.587 1.00 0.00 N ATOM 114 CA LYS A 8 4.974 4.751 2.773 1.00 0.00 C ATOM 115 C LYS A 8 3.517 5.167 2.992 1.00 0.00 C ATOM 116 O LYS A 8 3.236 6.254 3.457 1.00 0.00 O ATOM 117 CB LYS A 8 5.844 5.976 2.464 1.00 0.00 C ATOM 118 CG LYS A 8 5.626 6.416 1.012 1.00 0.00 C ATOM 119 CD LYS A 8 6.388 7.716 0.747 1.00 0.00 C ATOM 120 CE LYS A 8 7.217 7.566 -0.532 1.00 0.00 C ATOM 121 NZ LYS A 8 8.433 6.814 -0.115 1.00 0.00 N ATOM 0 H LYS A 8 4.199 3.577 1.182 1.00 0.00 H new ATOM 0 HA LYS A 8 5.300 4.247 3.683 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.593 6.792 3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.895 5.737 2.627 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.968 5.637 0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.563 6.561 0.822 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.689 8.546 0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.038 7.948 1.590 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.663 7.027 -1.301 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.478 8.538 -0.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.809 6.284 -0.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.154 7.481 0.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.187 6.151 0.647 1.00 0.00 H new ATOM 135 N GLU A 9 2.589 4.311 2.666 1.00 0.00 N ATOM 136 CA GLU A 9 1.154 4.660 2.862 1.00 0.00 C ATOM 137 C GLU A 9 0.401 3.477 3.446 1.00 0.00 C ATOM 138 O GLU A 9 0.383 2.391 2.900 1.00 0.00 O ATOM 139 CB GLU A 9 0.628 5.004 1.468 1.00 0.00 C ATOM 140 CG GLU A 9 0.687 6.520 1.259 1.00 0.00 C ATOM 141 CD GLU A 9 -0.511 6.968 0.420 1.00 0.00 C ATOM 142 OE1 GLU A 9 -0.691 6.426 -0.658 1.00 0.00 O ATOM 143 OE2 GLU A 9 -1.228 7.847 0.870 1.00 0.00 O ATOM 0 H GLU A 9 2.762 3.386 2.273 1.00 0.00 H new ATOM 0 HA GLU A 9 1.024 5.490 3.556 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.223 4.498 0.708 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.397 4.651 1.357 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.681 7.031 2.222 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.616 6.793 0.759 1.00 0.00 H new ATOM 150 N ALA A 10 -0.223 3.696 4.561 1.00 0.00 N ATOM 151 CA ALA A 10 -0.992 2.616 5.220 1.00 0.00 C ATOM 152 C ALA A 10 -2.014 2.026 4.245 1.00 0.00 C ATOM 153 O ALA A 10 -3.031 2.627 3.964 1.00 0.00 O ATOM 154 CB ALA A 10 -1.688 3.327 6.372 1.00 0.00 C ATOM 0 H ALA A 10 -0.233 4.591 5.051 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.371 1.784 5.553 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.290 2.611 6.931 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.941 3.767 7.033 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.332 4.113 5.978 1.00 0.00 H new ATOM 160 N CYS A 11 -1.753 0.858 3.723 1.00 0.00 N ATOM 161 CA CYS A 11 -2.719 0.253 2.765 1.00 0.00 C ATOM 162 C CYS A 11 -3.536 -0.850 3.451 1.00 0.00 C ATOM 163 O CYS A 11 -3.642 -0.899 4.660 1.00 0.00 O ATOM 164 CB CYS A 11 -1.857 -0.298 1.613 1.00 0.00 C ATOM 165 SG CYS A 11 -1.377 -2.024 1.915 1.00 0.00 S ATOM 0 H CYS A 11 -0.920 0.302 3.917 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.447 0.975 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.411 -0.231 0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.963 0.316 1.499 1.00 0.00 H new ATOM 170 N GLY A 12 -4.113 -1.733 2.682 1.00 0.00 N ATOM 171 CA GLY A 12 -4.923 -2.832 3.279 1.00 0.00 C ATOM 172 C GLY A 12 -5.296 -3.837 2.187 1.00 0.00 C ATOM 173 O GLY A 12 -5.314 -3.506 1.018 1.00 0.00 O ATOM 0 H GLY A 12 -4.058 -1.740 1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.358 -3.328 4.068 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.824 -2.426 3.739 1.00 0.00 H new ATOM 177 N PRO A 13 -5.584 -5.037 2.609 1.00 0.00 N ATOM 178 CA PRO A 13 -5.963 -6.109 1.656 1.00 0.00 C ATOM 179 C PRO A 13 -7.371 -5.863 1.108 1.00 0.00 C ATOM 180 O PRO A 13 -7.670 -6.177 -0.028 1.00 0.00 O ATOM 181 CB PRO A 13 -5.923 -7.376 2.507 1.00 0.00 C ATOM 182 CG PRO A 13 -6.138 -6.906 3.910 1.00 0.00 C ATOM 183 CD PRO A 13 -5.585 -5.506 3.999 1.00 0.00 C ATOM 0 HA PRO A 13 -5.305 -6.164 0.788 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.698 -8.080 2.203 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.967 -7.890 2.405 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.198 -6.918 4.162 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.635 -7.564 4.618 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.204 -4.872 4.634 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.581 -5.499 4.423 1.00 0.00 H new ATOM 191 N TRP A 14 -8.237 -5.307 1.908 1.00 0.00 N ATOM 192 CA TRP A 14 -9.629 -5.044 1.437 1.00 0.00 C ATOM 193 C TRP A 14 -9.838 -3.546 1.176 1.00 0.00 C ATOM 194 O TRP A 14 -10.888 -3.125 0.736 1.00 0.00 O ATOM 195 CB TRP A 14 -10.532 -5.538 2.576 1.00 0.00 C ATOM 196 CG TRP A 14 -10.624 -4.505 3.659 1.00 0.00 C ATOM 197 CD1 TRP A 14 -9.658 -3.609 3.974 1.00 0.00 C ATOM 198 CD2 TRP A 14 -11.728 -4.249 4.576 1.00 0.00 C ATOM 199 NE1 TRP A 14 -10.101 -2.821 5.021 1.00 0.00 N ATOM 200 CE2 TRP A 14 -11.370 -3.177 5.427 1.00 0.00 C ATOM 201 CE3 TRP A 14 -12.994 -4.838 4.748 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -12.238 -2.706 6.414 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -13.868 -4.367 5.740 1.00 0.00 C ATOM 204 CH2 TRP A 14 -13.491 -3.303 6.571 1.00 0.00 C ATOM 0 H TRP A 14 -8.043 -5.023 2.868 1.00 0.00 H new ATOM 0 HA TRP A 14 -9.849 -5.550 0.497 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -11.527 -5.758 2.190 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -10.136 -6.468 2.985 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.698 -3.524 3.487 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -9.556 -2.069 5.441 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -13.295 -5.658 4.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -11.943 -1.886 7.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -14.837 -4.827 5.864 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -14.169 -2.945 7.332 1.00 0.00 H new ATOM 215 N GLU A 15 -8.847 -2.741 1.448 1.00 0.00 N ATOM 216 CA GLU A 15 -8.994 -1.276 1.219 1.00 0.00 C ATOM 217 C GLU A 15 -8.157 -0.842 0.013 1.00 0.00 C ATOM 218 O GLU A 15 -7.819 -1.643 -0.836 1.00 0.00 O ATOM 219 CB GLU A 15 -8.465 -0.627 2.498 1.00 0.00 C ATOM 220 CG GLU A 15 -9.379 0.531 2.897 1.00 0.00 C ATOM 221 CD GLU A 15 -10.814 0.022 3.053 1.00 0.00 C ATOM 222 OE1 GLU A 15 -11.142 -0.442 4.132 1.00 0.00 O ATOM 223 OE2 GLU A 15 -11.559 0.108 2.091 1.00 0.00 O ATOM 0 H GLU A 15 -7.943 -3.034 1.818 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.025 -0.990 1.008 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.421 -1.363 3.301 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.449 -0.265 2.342 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.036 0.973 3.832 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.341 1.315 2.141 1.00 0.00 H new ATOM 230 N TRP A 16 -7.823 0.420 -0.067 1.00 0.00 N ATOM 231 CA TRP A 16 -7.004 0.903 -1.223 1.00 0.00 C ATOM 232 C TRP A 16 -5.906 -0.112 -1.541 1.00 0.00 C ATOM 233 O TRP A 16 -5.198 -0.558 -0.660 1.00 0.00 O ATOM 234 CB TRP A 16 -6.378 2.245 -0.799 1.00 0.00 C ATOM 235 CG TRP A 16 -6.205 2.314 0.688 1.00 0.00 C ATOM 236 CD1 TRP A 16 -5.422 1.492 1.420 1.00 0.00 C ATOM 237 CD2 TRP A 16 -6.820 3.240 1.629 1.00 0.00 C ATOM 238 NE1 TRP A 16 -5.513 1.858 2.753 1.00 0.00 N ATOM 239 CE2 TRP A 16 -6.364 2.930 2.931 1.00 0.00 C ATOM 240 CE3 TRP A 16 -7.720 4.310 1.478 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -6.786 3.657 4.046 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -8.146 5.043 2.597 1.00 0.00 C ATOM 243 CH2 TRP A 16 -7.681 4.717 3.878 1.00 0.00 C ATOM 0 H TRP A 16 -8.079 1.135 0.613 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.618 1.026 -2.115 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.411 2.369 -1.287 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -7.011 3.067 -1.133 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -4.823 0.682 1.030 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.013 1.392 3.510 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -8.086 4.569 0.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.423 3.402 5.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -8.837 5.864 2.470 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -8.014 5.284 4.735 1.00 0.00 H new ATOM 254 N PRO A 17 -5.804 -0.450 -2.797 1.00 0.00 N ATOM 255 CA PRO A 17 -4.785 -1.431 -3.237 1.00 0.00 C ATOM 256 C PRO A 17 -3.388 -0.806 -3.196 1.00 0.00 C ATOM 257 O PRO A 17 -3.202 0.299 -2.725 1.00 0.00 O ATOM 258 CB PRO A 17 -5.197 -1.759 -4.670 1.00 0.00 C ATOM 259 CG PRO A 17 -5.976 -0.568 -5.133 1.00 0.00 C ATOM 260 CD PRO A 17 -6.616 0.044 -3.914 1.00 0.00 C ATOM 0 HA PRO A 17 -4.738 -2.315 -2.602 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.325 -1.930 -5.302 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.802 -2.665 -4.709 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.323 0.151 -5.627 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.734 -0.862 -5.859 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -6.606 1.133 -3.963 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.658 -0.261 -3.815 1.00 0.00 H new ATOM 268 N CYS A 18 -2.407 -1.510 -3.683 1.00 0.00 N ATOM 269 CA CYS A 18 -1.018 -0.970 -3.675 1.00 0.00 C ATOM 270 C CYS A 18 -0.266 -1.481 -4.904 1.00 0.00 C ATOM 271 O CYS A 18 -0.372 -2.637 -5.264 1.00 0.00 O ATOM 272 CB CYS A 18 -0.398 -1.525 -2.389 1.00 0.00 C ATOM 273 SG CYS A 18 0.835 -0.365 -1.745 1.00 0.00 S ATOM 0 H CYS A 18 -2.506 -2.441 -4.088 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.982 0.119 -3.706 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.175 -1.693 -1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.068 -2.490 -2.587 1.00 0.00 H new ATOM 278 N CYS A 19 0.487 -0.638 -5.558 1.00 0.00 N ATOM 279 CA CYS A 19 1.230 -1.104 -6.763 1.00 0.00 C ATOM 280 C CYS A 19 1.880 -2.457 -6.475 1.00 0.00 C ATOM 281 O CYS A 19 2.187 -2.780 -5.345 1.00 0.00 O ATOM 282 CB CYS A 19 2.297 -0.044 -7.032 1.00 0.00 C ATOM 283 SG CYS A 19 1.755 1.036 -8.380 1.00 0.00 S ATOM 0 H CYS A 19 0.619 0.343 -5.313 1.00 0.00 H new ATOM 0 HA CYS A 19 0.574 -1.231 -7.624 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.475 0.543 -6.131 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.241 -0.522 -7.293 1.00 0.00 H new ATOM 288 N SER A 20 2.091 -3.249 -7.485 1.00 0.00 N ATOM 289 CA SER A 20 2.719 -4.583 -7.264 1.00 0.00 C ATOM 290 C SER A 20 4.182 -4.418 -6.847 1.00 0.00 C ATOM 291 O SER A 20 4.798 -3.399 -7.095 1.00 0.00 O ATOM 292 CB SER A 20 2.626 -5.293 -8.614 1.00 0.00 C ATOM 293 OG SER A 20 2.931 -4.369 -9.651 1.00 0.00 O ATOM 0 H SER A 20 1.857 -3.033 -8.454 1.00 0.00 H new ATOM 0 HA SER A 20 2.224 -5.145 -6.472 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.319 -6.134 -8.645 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.625 -5.700 -8.756 1.00 0.00 H new ATOM 0 HG SER A 20 2.104 -4.096 -10.100 1.00 0.00 H new ATOM 299 N GLY A 21 4.747 -5.414 -6.221 1.00 0.00 N ATOM 300 CA GLY A 21 6.175 -5.318 -5.797 1.00 0.00 C ATOM 301 C GLY A 21 6.261 -4.952 -4.312 1.00 0.00 C ATOM 302 O GLY A 21 7.283 -5.134 -3.681 1.00 0.00 O ATOM 0 H GLY A 21 4.282 -6.291 -5.984 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.680 -6.268 -5.975 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.690 -4.566 -6.395 1.00 0.00 H new ATOM 306 N LEU A 22 5.205 -4.434 -3.748 1.00 0.00 N ATOM 307 CA LEU A 22 5.245 -4.056 -2.304 1.00 0.00 C ATOM 308 C LEU A 22 4.287 -4.935 -1.494 1.00 0.00 C ATOM 309 O LEU A 22 3.489 -5.670 -2.040 1.00 0.00 O ATOM 310 CB LEU A 22 4.789 -2.597 -2.262 1.00 0.00 C ATOM 311 CG LEU A 22 5.929 -1.690 -2.724 1.00 0.00 C ATOM 312 CD1 LEU A 22 5.491 -0.912 -3.966 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.283 -0.707 -1.606 1.00 0.00 C ATOM 0 H LEU A 22 4.319 -4.256 -4.221 1.00 0.00 H new ATOM 0 HA LEU A 22 6.238 -4.189 -1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.918 -2.459 -2.903 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.485 -2.329 -1.250 1.00 0.00 H new ATOM 0 HG LEU A 22 6.802 -2.297 -2.965 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.304 -0.265 -4.296 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.238 -1.611 -4.763 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.618 -0.304 -3.726 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.096 -0.060 -1.935 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.410 -0.100 -1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.595 -1.260 -0.720 1.00 0.00 H new ATOM 325 N LYS A 23 4.363 -4.860 -0.193 1.00 0.00 N ATOM 326 CA LYS A 23 3.461 -5.683 0.662 1.00 0.00 C ATOM 327 C LYS A 23 3.304 -5.028 2.037 1.00 0.00 C ATOM 328 O LYS A 23 4.250 -4.915 2.790 1.00 0.00 O ATOM 329 CB LYS A 23 4.164 -7.036 0.790 1.00 0.00 C ATOM 330 CG LYS A 23 3.541 -8.037 -0.185 1.00 0.00 C ATOM 331 CD LYS A 23 4.478 -9.234 -0.358 1.00 0.00 C ATOM 332 CE LYS A 23 4.145 -9.958 -1.664 1.00 0.00 C ATOM 333 NZ LYS A 23 3.538 -11.253 -1.244 1.00 0.00 N ATOM 0 H LYS A 23 5.014 -4.262 0.316 1.00 0.00 H new ATOM 0 HA LYS A 23 2.462 -5.782 0.238 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.228 -6.925 0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.077 -7.406 1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.573 -8.371 0.189 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.363 -7.559 -1.148 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.515 -8.899 -0.370 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.373 -9.916 0.485 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.452 -9.376 -2.272 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.040 -10.118 -2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.283 -11.806 -2.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.223 -11.788 -0.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.684 -11.069 -0.679 1.00 0.00 H new ATOM 347 N CYS A 24 2.119 -4.594 2.372 1.00 0.00 N ATOM 348 CA CYS A 24 1.916 -3.948 3.701 1.00 0.00 C ATOM 349 C CYS A 24 2.286 -4.928 4.816 1.00 0.00 C ATOM 350 O CYS A 24 1.464 -5.688 5.286 1.00 0.00 O ATOM 351 CB CYS A 24 0.428 -3.604 3.757 1.00 0.00 C ATOM 352 SG CYS A 24 0.183 -1.901 3.191 1.00 0.00 S ATOM 0 H CYS A 24 1.286 -4.658 1.786 1.00 0.00 H new ATOM 0 HA CYS A 24 2.538 -3.062 3.832 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.140 -4.292 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.055 -3.718 4.775 1.00 0.00 H new ATOM 357 N ASP A 25 3.520 -4.918 5.239 1.00 0.00 N ATOM 358 CA ASP A 25 3.946 -5.853 6.320 1.00 0.00 C ATOM 359 C ASP A 25 3.681 -5.229 7.691 1.00 0.00 C ATOM 360 O ASP A 25 4.586 -5.009 8.472 1.00 0.00 O ATOM 361 CB ASP A 25 5.446 -6.055 6.098 1.00 0.00 C ATOM 362 CG ASP A 25 6.035 -6.847 7.265 1.00 0.00 C ATOM 363 OD1 ASP A 25 5.372 -7.757 7.734 1.00 0.00 O ATOM 364 OD2 ASP A 25 7.142 -6.531 7.669 1.00 0.00 O ATOM 0 H ASP A 25 4.252 -4.303 4.883 1.00 0.00 H new ATOM 0 HA ASP A 25 3.401 -6.796 6.292 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.617 -6.586 5.162 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.944 -5.089 6.012 1.00 0.00 H new ATOM 369 N GLY A 26 2.444 -4.940 7.986 1.00 0.00 N ATOM 370 CA GLY A 26 2.111 -4.327 9.302 1.00 0.00 C ATOM 371 C GLY A 26 1.049 -3.246 9.099 1.00 0.00 C ATOM 372 O GLY A 26 -0.031 -3.312 9.651 1.00 0.00 O ATOM 0 H GLY A 26 1.647 -5.103 7.370 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.744 -5.089 9.989 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.005 -3.895 9.752 1.00 0.00 H new ATOM 376 N SER A 27 1.345 -2.254 8.306 1.00 0.00 N ATOM 377 CA SER A 27 0.350 -1.172 8.065 1.00 0.00 C ATOM 378 C SER A 27 0.690 -0.409 6.782 1.00 0.00 C ATOM 379 O SER A 27 -0.157 -0.179 5.944 1.00 0.00 O ATOM 380 CB SER A 27 0.457 -0.255 9.285 1.00 0.00 C ATOM 381 OG SER A 27 1.703 -0.476 9.930 1.00 0.00 O ATOM 0 H SER A 27 2.232 -2.146 7.815 1.00 0.00 H new ATOM 0 HA SER A 27 -0.660 -1.563 7.938 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.373 0.788 8.979 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.363 -0.452 9.975 1.00 0.00 H new ATOM 0 HG SER A 27 1.776 0.111 10.711 1.00 0.00 H new ATOM 387 N GLU A 28 1.924 -0.015 6.627 1.00 0.00 N ATOM 388 CA GLU A 28 2.324 0.740 5.401 1.00 0.00 C ATOM 389 C GLU A 28 2.838 -0.215 4.319 1.00 0.00 C ATOM 390 O GLU A 28 3.372 -1.267 4.609 1.00 0.00 O ATOM 391 CB GLU A 28 3.445 1.673 5.864 1.00 0.00 C ATOM 392 CG GLU A 28 2.851 3.023 6.270 1.00 0.00 C ATOM 393 CD GLU A 28 2.353 2.947 7.714 1.00 0.00 C ATOM 394 OE1 GLU A 28 1.258 2.448 7.918 1.00 0.00 O ATOM 395 OE2 GLU A 28 3.075 3.389 8.593 1.00 0.00 O ATOM 0 H GLU A 28 2.675 -0.183 7.296 1.00 0.00 H new ATOM 0 HA GLU A 28 1.486 1.283 4.965 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.977 1.230 6.706 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.172 1.810 5.064 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.602 3.807 6.174 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.029 3.286 5.604 1.00 0.00 H new ATOM 402 N CYS A 29 2.682 0.146 3.074 1.00 0.00 N ATOM 403 CA CYS A 29 3.164 -0.739 1.971 1.00 0.00 C ATOM 404 C CYS A 29 4.697 -0.777 1.956 1.00 0.00 C ATOM 405 O CYS A 29 5.347 0.195 1.628 1.00 0.00 O ATOM 406 CB CYS A 29 2.628 -0.101 0.688 1.00 0.00 C ATOM 407 SG CYS A 29 1.135 -0.978 0.157 1.00 0.00 S ATOM 0 H CYS A 29 2.242 1.015 2.771 1.00 0.00 H new ATOM 0 HA CYS A 29 2.823 -1.768 2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.403 0.952 0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.385 -0.142 -0.095 1.00 0.00 H new ATOM 412 N HIS A 30 5.278 -1.891 2.312 1.00 0.00 N ATOM 413 CA HIS A 30 6.768 -1.984 2.319 1.00 0.00 C ATOM 414 C HIS A 30 7.285 -2.382 0.932 1.00 0.00 C ATOM 415 O HIS A 30 6.527 -2.803 0.082 1.00 0.00 O ATOM 416 CB HIS A 30 7.092 -3.071 3.345 1.00 0.00 C ATOM 417 CG HIS A 30 6.994 -2.503 4.737 1.00 0.00 C ATOM 418 ND1 HIS A 30 5.930 -2.353 5.593 1.00 0.00 N flip ATOM 419 CD2 HIS A 30 8.097 -2.007 5.413 1.00 0.00 C flip ATOM 420 CE1 HIS A 30 6.365 -1.776 6.783 1.00 0.00 C flip ATOM 421 NE2 HIS A 30 7.677 -1.588 6.621 1.00 0.00 N flip ATOM 0 H HIS A 30 4.788 -2.739 2.598 1.00 0.00 H new ATOM 0 HA HIS A 30 7.238 -1.033 2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.401 -3.907 3.234 1.00 0.00 H new ATOM 0 HB3 HIS A 30 8.095 -3.461 3.171 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.968 -2.623 5.388 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.109 -1.964 5.039 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.769 -1.533 7.650 1.00 0.00 H new ATOM 429 N PRO A 31 8.569 -2.232 0.756 1.00 0.00 N ATOM 430 CA PRO A 31 9.214 -2.579 -0.535 1.00 0.00 C ATOM 431 C PRO A 31 9.383 -4.097 -0.669 1.00 0.00 C ATOM 432 O PRO A 31 10.035 -4.577 -1.574 1.00 0.00 O ATOM 433 CB PRO A 31 10.579 -1.905 -0.443 1.00 0.00 C ATOM 434 CG PRO A 31 10.861 -1.789 1.023 1.00 0.00 C ATOM 435 CD PRO A 31 9.535 -1.723 1.737 1.00 0.00 C ATOM 0 HA PRO A 31 8.630 -2.257 -1.397 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.345 -2.496 -0.946 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.568 -0.925 -0.921 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.441 -2.644 1.370 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.452 -0.897 1.230 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.540 -2.330 2.642 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.296 -0.703 2.039 1.00 0.00 H new ATOM 443 N GLN A 32 8.816 -4.854 0.229 1.00 0.00 N ATOM 444 CA GLN A 32 8.967 -6.334 0.148 1.00 0.00 C ATOM 445 C GLN A 32 8.067 -7.017 1.182 1.00 0.00 C ATOM 446 O GLN A 32 7.718 -8.166 0.966 1.00 0.00 O ATOM 447 CB GLN A 32 10.441 -6.588 0.464 1.00 0.00 C ATOM 448 CG GLN A 32 10.698 -8.094 0.543 1.00 0.00 C ATOM 449 CD GLN A 32 11.945 -8.355 1.390 1.00 0.00 C ATOM 450 OE1 GLN A 32 12.294 -7.561 2.241 1.00 0.00 O ATOM 451 NE2 GLN A 32 12.637 -9.443 1.192 1.00 0.00 N ATOM 452 OXT GLN A 32 7.744 -6.379 2.170 1.00 0.00 O ATOM 0 H GLN A 32 8.257 -4.514 1.012 1.00 0.00 H new ATOM 0 HA GLN A 32 8.681 -6.731 -0.826 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.070 -6.142 -0.306 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.708 -6.114 1.408 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.836 -8.598 0.980 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.833 -8.504 -0.458 1.00 0.00 H new ATOM 0 HE21 GLN A 32 12.345 -10.110 0.478 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.470 -9.626 1.751 1.00 0.00 H new