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+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.0311) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -2.47! F(o=-3.1,f=-2.5!) USER MOD Single : A 32 GLN : amide:sc= -0.634 K(o=-0.63,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 4 -2.592 3.712 -6.436 1.00 0.00 N ATOM 54 CA CYS A 4 -2.251 2.563 -5.552 1.00 0.00 C ATOM 55 C CYS A 4 -1.502 3.070 -4.318 1.00 0.00 C ATOM 56 O CYS A 4 -1.582 4.233 -3.972 1.00 0.00 O ATOM 57 CB CYS A 4 -1.365 1.643 -6.399 1.00 0.00 C ATOM 58 SG CYS A 4 0.216 2.453 -6.743 1.00 0.00 S ATOM 0 HA CYS A 4 -3.134 2.034 -5.194 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.195 0.703 -5.874 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.869 1.399 -7.334 1.00 0.00 H new ATOM 63 N ALA A 5 -0.783 2.216 -3.642 1.00 0.00 N ATOM 64 CA ALA A 5 -0.051 2.674 -2.427 1.00 0.00 C ATOM 65 C ALA A 5 1.460 2.506 -2.602 1.00 0.00 C ATOM 66 O ALA A 5 1.954 1.418 -2.823 1.00 0.00 O ATOM 67 CB ALA A 5 -0.561 1.782 -1.296 1.00 0.00 C ATOM 0 H ALA A 5 -0.671 1.229 -3.875 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.223 3.732 -2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.067 2.058 -0.364 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.638 1.911 -1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.342 0.740 -1.528 1.00 0.00 H new ATOM 73 N ARG A 6 2.196 3.577 -2.496 1.00 0.00 N ATOM 74 CA ARG A 6 3.677 3.488 -2.648 1.00 0.00 C ATOM 75 C ARG A 6 4.320 3.059 -1.325 1.00 0.00 C ATOM 76 O ARG A 6 3.689 2.446 -0.487 1.00 0.00 O ATOM 77 CB ARG A 6 4.113 4.903 -3.034 1.00 0.00 C ATOM 78 CG ARG A 6 3.588 5.232 -4.434 1.00 0.00 C ATOM 79 CD ARG A 6 4.629 4.828 -5.481 1.00 0.00 C ATOM 80 NE ARG A 6 4.420 3.368 -5.682 1.00 0.00 N ATOM 81 CZ ARG A 6 5.280 2.676 -6.381 1.00 0.00 C ATOM 82 NH1 ARG A 6 6.491 2.489 -5.928 1.00 0.00 N ATOM 83 NH2 ARG A 6 4.931 2.173 -7.534 1.00 0.00 N ATOM 0 H ARG A 6 1.836 4.513 -2.310 1.00 0.00 H new ATOM 0 HA ARG A 6 3.978 2.752 -3.393 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.730 5.623 -2.311 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.200 4.979 -3.014 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.651 4.705 -4.615 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.374 6.298 -4.512 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.489 5.379 -6.411 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.641 5.039 -5.135 1.00 0.00 H new ATOM 0 HE ARG A 6 3.606 2.908 -5.274 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.765 2.883 -5.028 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.162 1.949 -6.474 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.986 2.320 -7.890 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.603 1.633 -8.079 1.00 0.00 H new ATOM 97 N VAL A 7 5.572 3.374 -1.133 1.00 0.00 N ATOM 98 CA VAL A 7 6.259 2.985 0.131 1.00 0.00 C ATOM 99 C VAL A 7 6.088 4.082 1.184 1.00 0.00 C ATOM 100 O VAL A 7 7.047 4.651 1.668 1.00 0.00 O ATOM 101 CB VAL A 7 7.730 2.833 -0.253 1.00 0.00 C ATOM 102 CG1 VAL A 7 8.491 2.157 0.889 1.00 0.00 C ATOM 103 CG2 VAL A 7 7.836 1.975 -1.515 1.00 0.00 C ATOM 0 H VAL A 7 6.150 3.886 -1.799 1.00 0.00 H new ATOM 0 HA VAL A 7 5.852 2.069 0.560 1.00 0.00 H new ATOM 0 HB VAL A 7 8.161 3.816 -0.441 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.540 2.049 0.614 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.413 2.767 1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.063 1.173 1.079 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.884 1.864 -1.793 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.405 0.992 -1.324 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.294 2.457 -2.329 1.00 0.00 H new ATOM 113 N LYS A 8 4.873 4.374 1.546 1.00 0.00 N ATOM 114 CA LYS A 8 4.621 5.418 2.565 1.00 0.00 C ATOM 115 C LYS A 8 3.118 5.684 2.680 1.00 0.00 C ATOM 116 O LYS A 8 2.685 6.798 2.905 1.00 0.00 O ATOM 117 CB LYS A 8 5.362 6.659 2.068 1.00 0.00 C ATOM 118 CG LYS A 8 6.334 7.140 3.149 1.00 0.00 C ATOM 119 CD LYS A 8 6.319 8.669 3.207 1.00 0.00 C ATOM 120 CE LYS A 8 6.904 9.234 1.911 1.00 0.00 C ATOM 121 NZ LYS A 8 6.546 10.680 1.926 1.00 0.00 N ATOM 0 H LYS A 8 4.036 3.927 1.173 1.00 0.00 H new ATOM 0 HA LYS A 8 4.966 5.122 3.556 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.905 6.429 1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.650 7.448 1.827 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.051 6.726 4.117 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.341 6.784 2.932 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.299 9.028 3.345 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.898 9.017 4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.984 9.095 1.872 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.486 8.733 1.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.913 11.138 1.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.511 10.781 1.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.963 11.132 2.765 1.00 0.00 H new ATOM 135 N GLU A 9 2.321 4.662 2.528 1.00 0.00 N ATOM 136 CA GLU A 9 0.846 4.838 2.628 1.00 0.00 C ATOM 137 C GLU A 9 0.234 3.693 3.419 1.00 0.00 C ATOM 138 O GLU A 9 0.808 2.630 3.557 1.00 0.00 O ATOM 139 CB GLU A 9 0.347 4.824 1.184 1.00 0.00 C ATOM 140 CG GLU A 9 -0.789 5.836 1.027 1.00 0.00 C ATOM 141 CD GLU A 9 -1.412 5.692 -0.363 1.00 0.00 C ATOM 142 OE1 GLU A 9 -1.621 4.565 -0.782 1.00 0.00 O ATOM 143 OE2 GLU A 9 -1.667 6.709 -0.985 1.00 0.00 O ATOM 0 H GLU A 9 2.630 3.709 2.338 1.00 0.00 H new ATOM 0 HA GLU A 9 0.572 5.759 3.143 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.163 5.069 0.504 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.001 3.826 0.918 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.545 5.672 1.795 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.410 6.849 1.164 1.00 0.00 H new ATOM 150 N ALA A 10 -0.925 3.920 3.950 1.00 0.00 N ATOM 151 CA ALA A 10 -1.602 2.877 4.753 1.00 0.00 C ATOM 152 C ALA A 10 -2.379 1.922 3.844 1.00 0.00 C ATOM 153 O ALA A 10 -3.375 2.283 3.252 1.00 0.00 O ATOM 154 CB ALA A 10 -2.543 3.675 5.645 1.00 0.00 C ATOM 0 H ALA A 10 -1.440 4.796 3.861 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.912 2.253 5.321 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.100 2.994 6.288 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.964 4.363 6.261 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.239 4.240 5.026 1.00 0.00 H new ATOM 160 N CYS A 11 -1.925 0.703 3.731 1.00 0.00 N ATOM 161 CA CYS A 11 -2.632 -0.281 2.861 1.00 0.00 C ATOM 162 C CYS A 11 -3.250 -1.396 3.711 1.00 0.00 C ATOM 163 O CYS A 11 -2.749 -1.737 4.764 1.00 0.00 O ATOM 164 CB CYS A 11 -1.556 -0.847 1.927 1.00 0.00 C ATOM 165 SG CYS A 11 -0.142 -1.434 2.896 1.00 0.00 S ATOM 0 H CYS A 11 -1.095 0.346 4.204 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.447 0.180 2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.968 -1.666 1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.232 -0.079 1.224 1.00 0.00 H new ATOM 170 N GLY A 12 -4.338 -1.962 3.263 1.00 0.00 N ATOM 171 CA GLY A 12 -4.989 -3.050 4.045 1.00 0.00 C ATOM 172 C GLY A 12 -5.458 -4.158 3.098 1.00 0.00 C ATOM 173 O GLY A 12 -4.752 -4.531 2.181 1.00 0.00 O ATOM 0 H GLY A 12 -4.804 -1.717 2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.288 -3.455 4.775 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.837 -2.652 4.603 1.00 0.00 H new ATOM 177 N PRO A 13 -6.639 -4.650 3.357 1.00 0.00 N ATOM 178 CA PRO A 13 -7.218 -5.734 2.522 1.00 0.00 C ATOM 179 C PRO A 13 -7.636 -5.195 1.148 1.00 0.00 C ATOM 180 O PRO A 13 -6.851 -5.160 0.222 1.00 0.00 O ATOM 181 CB PRO A 13 -8.435 -6.190 3.323 1.00 0.00 C ATOM 182 CG PRO A 13 -8.810 -5.011 4.163 1.00 0.00 C ATOM 183 CD PRO A 13 -7.542 -4.247 4.442 1.00 0.00 C ATOM 0 HA PRO A 13 -6.515 -6.543 2.324 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.254 -6.482 2.665 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.199 -7.056 3.941 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.533 -4.382 3.644 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.278 -5.334 5.093 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.715 -3.171 4.438 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.130 -4.500 5.419 1.00 0.00 H new ATOM 191 N TRP A 14 -8.868 -4.781 1.010 1.00 0.00 N ATOM 192 CA TRP A 14 -9.333 -4.250 -0.305 1.00 0.00 C ATOM 193 C TRP A 14 -9.512 -2.733 -0.231 1.00 0.00 C ATOM 194 O TRP A 14 -10.069 -2.121 -1.120 1.00 0.00 O ATOM 195 CB TRP A 14 -10.678 -4.931 -0.556 1.00 0.00 C ATOM 196 CG TRP A 14 -10.462 -6.242 -1.241 1.00 0.00 C ATOM 197 CD1 TRP A 14 -10.940 -7.430 -0.807 1.00 0.00 C ATOM 198 CD2 TRP A 14 -9.731 -6.520 -2.471 1.00 0.00 C ATOM 199 NE1 TRP A 14 -10.548 -8.420 -1.689 1.00 0.00 N ATOM 200 CE2 TRP A 14 -9.801 -7.909 -2.732 1.00 0.00 C ATOM 201 CE3 TRP A 14 -9.019 -5.711 -3.377 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -9.190 -8.476 -3.850 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -8.403 -6.279 -4.504 1.00 0.00 C ATOM 204 CH2 TRP A 14 -8.488 -7.659 -4.740 1.00 0.00 C ATOM 0 H TRP A 14 -9.571 -4.787 1.749 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.618 -4.449 -1.103 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -11.200 -5.085 0.389 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -11.312 -4.290 -1.169 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -11.532 -7.581 0.084 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.782 -9.407 -1.582 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.946 -4.647 -3.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -9.259 -9.539 -4.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -7.860 -5.649 -5.193 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.012 -8.089 -5.608 1.00 0.00 H new ATOM 215 N GLU A 15 -9.045 -2.120 0.821 1.00 0.00 N ATOM 216 CA GLU A 15 -9.191 -0.642 0.945 1.00 0.00 C ATOM 217 C GLU A 15 -8.122 0.059 0.110 1.00 0.00 C ATOM 218 O GLU A 15 -8.417 0.803 -0.805 1.00 0.00 O ATOM 219 CB GLU A 15 -8.990 -0.346 2.431 1.00 0.00 C ATOM 220 CG GLU A 15 -9.044 1.166 2.662 1.00 0.00 C ATOM 221 CD GLU A 15 -10.449 1.561 3.122 1.00 0.00 C ATOM 222 OE1 GLU A 15 -11.384 1.325 2.375 1.00 0.00 O ATOM 223 OE2 GLU A 15 -10.565 2.095 4.213 1.00 0.00 O ATOM 0 H GLU A 15 -8.569 -2.577 1.599 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.159 -0.289 0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.762 -0.842 3.019 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.031 -0.742 2.765 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.309 1.457 3.412 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.788 1.694 1.744 1.00 0.00 H new ATOM 230 N TRP A 16 -6.882 -0.180 0.419 1.00 0.00 N ATOM 231 CA TRP A 16 -5.782 0.461 -0.350 1.00 0.00 C ATOM 232 C TRP A 16 -4.818 -0.608 -0.869 1.00 0.00 C ATOM 233 O TRP A 16 -3.905 -1.012 -0.176 1.00 0.00 O ATOM 234 CB TRP A 16 -5.085 1.382 0.650 1.00 0.00 C ATOM 235 CG TRP A 16 -5.184 2.795 0.175 1.00 0.00 C ATOM 236 CD1 TRP A 16 -5.116 3.183 -1.118 1.00 0.00 C ATOM 237 CD2 TRP A 16 -5.370 4.010 0.958 1.00 0.00 C ATOM 238 NE1 TRP A 16 -5.247 4.558 -1.180 1.00 0.00 N ATOM 239 CE2 TRP A 16 -5.406 5.114 0.074 1.00 0.00 C ATOM 240 CE3 TRP A 16 -5.510 4.259 2.335 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -5.573 6.418 0.539 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -5.679 5.571 2.808 1.00 0.00 C ATOM 243 CH2 TRP A 16 -5.710 6.649 1.910 1.00 0.00 C ATOM 0 H TRP A 16 -6.580 -0.795 1.175 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.144 1.011 -1.219 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.545 1.284 1.633 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.039 1.095 0.758 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -4.981 2.526 -1.965 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.228 5.096 -2.046 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -5.487 3.436 3.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -5.596 7.244 -0.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.786 5.751 3.868 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.840 7.656 2.278 1.00 0.00 H new ATOM 254 N PRO A 17 -5.062 -1.036 -2.078 1.00 0.00 N ATOM 255 CA PRO A 17 -4.214 -2.078 -2.706 1.00 0.00 C ATOM 256 C PRO A 17 -2.842 -1.508 -3.069 1.00 0.00 C ATOM 257 O PRO A 17 -2.723 -0.618 -3.889 1.00 0.00 O ATOM 258 CB PRO A 17 -4.993 -2.468 -3.959 1.00 0.00 C ATOM 259 CG PRO A 17 -5.837 -1.274 -4.276 1.00 0.00 C ATOM 260 CD PRO A 17 -6.141 -0.592 -2.967 1.00 0.00 C ATOM 0 HA PRO A 17 -4.022 -2.926 -2.049 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.321 -2.707 -4.783 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.608 -3.351 -3.783 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.312 -0.598 -4.951 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.757 -1.574 -4.778 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -6.149 0.493 -3.074 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.119 -0.882 -2.583 1.00 0.00 H new ATOM 268 N CYS A 18 -1.803 -2.016 -2.465 1.00 0.00 N ATOM 269 CA CYS A 18 -0.437 -1.509 -2.772 1.00 0.00 C ATOM 270 C CYS A 18 -0.149 -1.629 -4.271 1.00 0.00 C ATOM 271 O CYS A 18 -0.908 -2.220 -5.013 1.00 0.00 O ATOM 272 CB CYS A 18 0.505 -2.404 -1.970 1.00 0.00 C ATOM 273 SG CYS A 18 1.962 -1.451 -1.480 1.00 0.00 S ATOM 0 H CYS A 18 -1.842 -2.762 -1.771 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.319 -0.457 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.005 -2.790 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.804 -3.265 -2.568 1.00 0.00 H new ATOM 278 N CYS A 19 0.943 -1.073 -4.720 1.00 0.00 N ATOM 279 CA CYS A 19 1.278 -1.158 -6.172 1.00 0.00 C ATOM 280 C CYS A 19 2.092 -2.427 -6.438 1.00 0.00 C ATOM 281 O CYS A 19 2.905 -2.831 -5.632 1.00 0.00 O ATOM 282 CB CYS A 19 2.119 0.093 -6.484 1.00 0.00 C ATOM 283 SG CYS A 19 1.528 1.516 -5.525 1.00 0.00 S ATOM 0 H CYS A 19 1.617 -0.565 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 19 0.385 -1.201 -6.796 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.166 -0.099 -6.252 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.065 0.318 -7.549 1.00 0.00 H new ATOM 288 N SER A 20 1.880 -3.062 -7.557 1.00 0.00 N ATOM 289 CA SER A 20 2.647 -4.305 -7.860 1.00 0.00 C ATOM 290 C SER A 20 4.121 -4.118 -7.484 1.00 0.00 C ATOM 291 O SER A 20 4.718 -3.098 -7.765 1.00 0.00 O ATOM 292 CB SER A 20 2.497 -4.505 -9.368 1.00 0.00 C ATOM 293 OG SER A 20 3.687 -4.084 -10.020 1.00 0.00 O ATOM 0 H SER A 20 1.212 -2.776 -8.273 1.00 0.00 H new ATOM 0 HA SER A 20 2.282 -5.165 -7.299 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.300 -5.554 -9.589 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.645 -3.935 -9.739 1.00 0.00 H new ATOM 0 HG SER A 20 3.593 -4.213 -10.987 1.00 0.00 H new ATOM 299 N GLY A 21 4.709 -5.093 -6.844 1.00 0.00 N ATOM 300 CA GLY A 21 6.140 -4.965 -6.446 1.00 0.00 C ATOM 301 C GLY A 21 6.226 -4.489 -4.993 1.00 0.00 C ATOM 302 O GLY A 21 7.208 -3.907 -4.577 1.00 0.00 O ATOM 0 H GLY A 21 4.261 -5.971 -6.580 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.646 -5.924 -6.556 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.649 -4.259 -7.102 1.00 0.00 H new ATOM 306 N LEU A 22 5.203 -4.729 -4.220 1.00 0.00 N ATOM 307 CA LEU A 22 5.221 -4.289 -2.795 1.00 0.00 C ATOM 308 C LEU A 22 4.633 -5.374 -1.893 1.00 0.00 C ATOM 309 O LEU A 22 4.279 -6.448 -2.335 1.00 0.00 O ATOM 310 CB LEU A 22 4.348 -3.033 -2.757 1.00 0.00 C ATOM 311 CG LEU A 22 5.180 -1.819 -3.174 1.00 0.00 C ATOM 312 CD1 LEU A 22 4.282 -0.785 -3.859 1.00 0.00 C ATOM 313 CD2 LEU A 22 5.815 -1.190 -1.933 1.00 0.00 C ATOM 0 H LEU A 22 4.354 -5.212 -4.513 1.00 0.00 H new ATOM 0 HA LEU A 22 6.233 -4.097 -2.439 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.495 -3.150 -3.426 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.948 -2.886 -1.754 1.00 0.00 H new ATOM 0 HG LEU A 22 5.958 -2.138 -3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.880 0.078 -4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.825 -1.229 -4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.501 -0.466 -3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.409 -0.324 -2.227 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.032 -0.875 -1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.458 -1.921 -1.443 1.00 0.00 H new ATOM 325 N LYS A 23 4.531 -5.090 -0.629 1.00 0.00 N ATOM 326 CA LYS A 23 3.972 -6.084 0.329 1.00 0.00 C ATOM 327 C LYS A 23 3.439 -5.358 1.568 1.00 0.00 C ATOM 328 O LYS A 23 4.181 -5.022 2.470 1.00 0.00 O ATOM 329 CB LYS A 23 5.153 -6.988 0.694 1.00 0.00 C ATOM 330 CG LYS A 23 4.778 -7.881 1.880 1.00 0.00 C ATOM 331 CD LYS A 23 4.007 -9.102 1.376 1.00 0.00 C ATOM 332 CE LYS A 23 2.870 -9.427 2.349 1.00 0.00 C ATOM 333 NZ LYS A 23 3.536 -10.067 3.517 1.00 0.00 N ATOM 0 H LYS A 23 4.813 -4.203 -0.212 1.00 0.00 H new ATOM 0 HA LYS A 23 3.144 -6.656 -0.090 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.430 -7.603 -0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.023 -6.381 0.945 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.677 -8.198 2.409 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.170 -7.322 2.592 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.604 -8.906 0.382 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.678 -9.957 1.285 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.334 -8.525 2.645 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.140 -10.097 1.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.163 -11.029 3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.561 -10.113 3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.350 -9.506 4.373 1.00 0.00 H new ATOM 347 N CYS A 24 2.160 -5.107 1.613 1.00 0.00 N ATOM 348 CA CYS A 24 1.581 -4.398 2.789 1.00 0.00 C ATOM 349 C CYS A 24 1.960 -5.122 4.084 1.00 0.00 C ATOM 350 O CYS A 24 1.335 -6.092 4.467 1.00 0.00 O ATOM 351 CB CYS A 24 0.068 -4.442 2.570 1.00 0.00 C ATOM 352 SG CYS A 24 -0.738 -3.218 3.634 1.00 0.00 S ATOM 0 H CYS A 24 1.491 -5.362 0.887 1.00 0.00 H new ATOM 0 HA CYS A 24 1.950 -3.376 2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.164 -4.238 1.525 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.313 -5.439 2.793 1.00 0.00 H new ATOM 357 N ASP A 25 2.978 -4.661 4.761 1.00 0.00 N ATOM 358 CA ASP A 25 3.391 -5.332 6.029 1.00 0.00 C ATOM 359 C ASP A 25 2.475 -4.896 7.184 1.00 0.00 C ATOM 360 O ASP A 25 1.269 -4.858 7.041 1.00 0.00 O ATOM 361 CB ASP A 25 4.834 -4.874 6.258 1.00 0.00 C ATOM 362 CG ASP A 25 5.727 -5.436 5.151 1.00 0.00 C ATOM 363 OD1 ASP A 25 5.213 -6.159 4.313 1.00 0.00 O ATOM 364 OD2 ASP A 25 6.909 -5.134 5.159 1.00 0.00 O ATOM 0 H ASP A 25 3.539 -3.853 4.493 1.00 0.00 H new ATOM 0 HA ASP A 25 3.317 -6.418 5.975 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.885 -3.785 6.264 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.185 -5.215 7.232 1.00 0.00 H new ATOM 369 N GLY A 26 3.032 -4.576 8.326 1.00 0.00 N ATOM 370 CA GLY A 26 2.186 -4.153 9.481 1.00 0.00 C ATOM 371 C GLY A 26 1.074 -3.221 8.999 1.00 0.00 C ATOM 372 O GLY A 26 -0.093 -3.448 9.250 1.00 0.00 O ATOM 0 H GLY A 26 4.036 -4.590 8.507 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.754 -5.028 9.966 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.800 -3.646 10.226 1.00 0.00 H new ATOM 376 N SER A 27 1.426 -2.174 8.306 1.00 0.00 N ATOM 377 CA SER A 27 0.386 -1.228 7.807 1.00 0.00 C ATOM 378 C SER A 27 0.939 -0.397 6.652 1.00 0.00 C ATOM 379 O SER A 27 0.255 -0.123 5.688 1.00 0.00 O ATOM 380 CB SER A 27 0.061 -0.331 9.000 1.00 0.00 C ATOM 381 OG SER A 27 1.271 0.055 9.638 1.00 0.00 O ATOM 0 H SER A 27 2.387 -1.932 8.063 1.00 0.00 H new ATOM 0 HA SER A 27 -0.497 -1.747 7.433 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.487 0.551 8.668 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.582 -0.860 9.703 1.00 0.00 H new ATOM 0 HG SER A 27 1.068 0.632 10.403 1.00 0.00 H new ATOM 387 N GLU A 28 2.174 0.005 6.744 1.00 0.00 N ATOM 388 CA GLU A 28 2.773 0.820 5.650 1.00 0.00 C ATOM 389 C GLU A 28 3.288 -0.097 4.539 1.00 0.00 C ATOM 390 O GLU A 28 3.995 -1.052 4.787 1.00 0.00 O ATOM 391 CB GLU A 28 3.931 1.577 6.303 1.00 0.00 C ATOM 392 CG GLU A 28 3.425 2.316 7.544 1.00 0.00 C ATOM 393 CD GLU A 28 4.297 1.949 8.747 1.00 0.00 C ATOM 394 OE1 GLU A 28 5.508 1.981 8.608 1.00 0.00 O ATOM 395 OE2 GLU A 28 3.738 1.644 9.788 1.00 0.00 O ATOM 0 H GLU A 28 2.795 -0.195 7.528 1.00 0.00 H new ATOM 0 HA GLU A 28 2.052 1.500 5.196 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.724 0.882 6.579 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.361 2.286 5.595 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.453 3.393 7.376 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.386 2.051 7.740 1.00 0.00 H new ATOM 402 N CYS A 29 2.938 0.185 3.314 1.00 0.00 N ATOM 403 CA CYS A 29 3.411 -0.676 2.189 1.00 0.00 C ATOM 404 C CYS A 29 4.934 -0.835 2.246 1.00 0.00 C ATOM 405 O CYS A 29 5.663 0.132 2.342 1.00 0.00 O ATOM 406 CB CYS A 29 2.994 0.068 0.922 1.00 0.00 C ATOM 407 SG CYS A 29 1.448 -0.632 0.293 1.00 0.00 S ATOM 0 H CYS A 29 2.347 0.971 3.042 1.00 0.00 H new ATOM 0 HA CYS A 29 2.988 -1.680 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.865 1.129 1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.776 -0.012 0.167 1.00 0.00 H new ATOM 412 N HIS A 30 5.421 -2.047 2.187 1.00 0.00 N ATOM 413 CA HIS A 30 6.897 -2.255 2.240 1.00 0.00 C ATOM 414 C HIS A 30 7.405 -2.847 0.921 1.00 0.00 C ATOM 415 O HIS A 30 6.679 -3.519 0.221 1.00 0.00 O ATOM 416 CB HIS A 30 7.122 -3.239 3.387 1.00 0.00 C ATOM 417 CG HIS A 30 7.313 -2.474 4.668 1.00 0.00 C ATOM 418 ND1 HIS A 30 6.760 -1.304 5.127 1.00 0.00 N flip ATOM 419 CD2 HIS A 30 8.172 -2.905 5.667 1.00 0.00 C flip ATOM 420 CE1 HIS A 30 7.264 -1.013 6.392 1.00 0.00 C flip ATOM 421 NE2 HIS A 30 8.110 -2.009 6.669 1.00 0.00 N flip ATOM 0 H HIS A 30 4.863 -2.897 2.105 1.00 0.00 H new ATOM 0 HA HIS A 30 7.434 -1.319 2.393 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.270 -3.913 3.476 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.997 -3.857 3.185 1.00 0.00 H new ATOM 0 HD1 HIS A 30 6.083 -0.735 4.619 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.780 -3.797 5.645 1.00 0.00 H new ATOM 0 HE1 HIS A 30 7.023 -0.165 7.015 1.00 0.00 H new ATOM 429 N PRO A 31 8.648 -2.579 0.632 1.00 0.00 N ATOM 430 CA PRO A 31 9.272 -3.094 -0.612 1.00 0.00 C ATOM 431 C PRO A 31 9.489 -4.605 -0.510 1.00 0.00 C ATOM 432 O PRO A 31 10.003 -5.102 0.473 1.00 0.00 O ATOM 433 CB PRO A 31 10.607 -2.355 -0.674 1.00 0.00 C ATOM 434 CG PRO A 31 10.908 -1.989 0.743 1.00 0.00 C ATOM 435 CD PRO A 31 9.582 -1.781 1.429 1.00 0.00 C ATOM 0 HA PRO A 31 8.660 -2.933 -1.500 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.390 -2.987 -1.094 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.540 -1.469 -1.305 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.478 -2.778 1.234 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.513 -1.084 0.788 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.611 -2.116 2.466 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.299 -0.728 1.442 1.00 0.00 H new ATOM 443 N GLN A 32 9.103 -5.341 -1.515 1.00 0.00 N ATOM 444 CA GLN A 32 9.291 -6.819 -1.467 1.00 0.00 C ATOM 445 C GLN A 32 10.239 -7.269 -2.581 1.00 0.00 C ATOM 446 O GLN A 32 11.404 -7.482 -2.289 1.00 0.00 O ATOM 447 CB GLN A 32 7.895 -7.406 -1.680 1.00 0.00 C ATOM 448 CG GLN A 32 7.672 -8.558 -0.699 1.00 0.00 C ATOM 449 CD GLN A 32 6.684 -9.558 -1.299 1.00 0.00 C ATOM 450 OE1 GLN A 32 5.965 -9.237 -2.225 1.00 0.00 O ATOM 451 NE2 GLN A 32 6.616 -10.765 -0.809 1.00 0.00 N ATOM 452 OXT GLN A 32 9.784 -7.392 -3.706 1.00 0.00 O ATOM 0 H GLN A 32 8.667 -4.985 -2.365 1.00 0.00 H new ATOM 0 HA GLN A 32 9.730 -7.147 -0.525 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.138 -6.636 -1.531 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.791 -7.762 -2.705 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.619 -9.052 -0.482 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.288 -8.175 0.246 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.219 -11.035 -0.032 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.960 -11.439 -1.203 1.00 0.00 H new