USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=3 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+ 155:sc= -0.119 (180deg=-1.16) USER MOD Single : A 20 SER OG : rot -15:sc= 0.646! 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 : no HD1:sc= -0.525 X(o=-0.52,f=-0.13) USER MOD Single : A 32 GLN : amide:sc= -2.77! C(o=-2.8!,f=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 4 -0.802 3.658 -8.131 1.00 0.00 N ATOM 54 CA CYS A 4 -1.331 2.721 -7.095 1.00 0.00 C ATOM 55 C CYS A 4 -0.986 3.242 -5.697 1.00 0.00 C ATOM 56 O CYS A 4 -0.651 4.396 -5.521 1.00 0.00 O ATOM 57 CB CYS A 4 -0.658 1.356 -7.349 1.00 0.00 C ATOM 58 SG CYS A 4 0.946 1.561 -8.175 1.00 0.00 S ATOM 0 HA CYS A 4 -2.416 2.632 -7.153 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.519 0.834 -6.402 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.310 0.734 -7.963 1.00 0.00 H new ATOM 63 N ALA A 5 -1.069 2.403 -4.701 1.00 0.00 N ATOM 64 CA ALA A 5 -0.747 2.855 -3.317 1.00 0.00 C ATOM 65 C ALA A 5 0.750 3.141 -3.186 1.00 0.00 C ATOM 66 O ALA A 5 1.536 2.794 -4.044 1.00 0.00 O ATOM 67 CB ALA A 5 -1.141 1.685 -2.418 1.00 0.00 C ATOM 0 H ALA A 5 -1.346 1.425 -4.785 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.272 3.773 -3.053 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.934 1.939 -1.378 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.204 1.477 -2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.566 0.802 -2.697 1.00 0.00 H new ATOM 73 N ARG A 6 1.146 3.769 -2.114 1.00 0.00 N ATOM 74 CA ARG A 6 2.591 4.076 -1.921 1.00 0.00 C ATOM 75 C ARG A 6 3.095 3.432 -0.628 1.00 0.00 C ATOM 76 O ARG A 6 2.327 2.929 0.168 1.00 0.00 O ATOM 77 CB ARG A 6 2.666 5.599 -1.819 1.00 0.00 C ATOM 78 CG ARG A 6 1.796 6.228 -2.909 1.00 0.00 C ATOM 79 CD ARG A 6 2.571 7.357 -3.592 1.00 0.00 C ATOM 80 NE ARG A 6 1.605 7.945 -4.562 1.00 0.00 N ATOM 81 CZ ARG A 6 1.570 9.236 -4.749 1.00 0.00 C ATOM 82 NH1 ARG A 6 0.895 9.994 -3.930 1.00 0.00 N ATOM 83 NH2 ARG A 6 2.205 9.766 -5.758 1.00 0.00 N ATOM 0 H ARG A 6 0.531 4.083 -1.363 1.00 0.00 H new ATOM 0 HA ARG A 6 3.206 3.692 -2.735 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.327 5.925 -0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.699 5.931 -1.927 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.510 5.473 -3.642 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.874 6.616 -2.475 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.908 8.100 -2.869 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.459 6.978 -4.098 1.00 0.00 H new ATOM 0 HE ARG A 6 0.970 7.338 -5.080 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.395 9.578 -3.144 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.867 11.003 -4.075 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.729 9.171 -6.400 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.178 10.775 -5.904 1.00 0.00 H new ATOM 97 N VAL A 7 4.381 3.445 -0.414 1.00 0.00 N ATOM 98 CA VAL A 7 4.940 2.835 0.827 1.00 0.00 C ATOM 99 C VAL A 7 4.325 3.488 2.067 1.00 0.00 C ATOM 100 O VAL A 7 3.559 2.881 2.788 1.00 0.00 O ATOM 101 CB VAL A 7 6.439 3.122 0.758 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.126 2.536 1.991 1.00 0.00 C ATOM 103 CG2 VAL A 7 7.018 2.482 -0.506 1.00 0.00 C ATOM 0 H VAL A 7 5.071 3.852 -1.045 1.00 0.00 H new ATOM 0 HA VAL A 7 4.727 1.768 0.897 1.00 0.00 H new ATOM 0 HB VAL A 7 6.606 4.199 0.730 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.196 2.740 1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.710 2.991 2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.963 1.459 2.021 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.088 2.684 -0.559 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.854 1.405 -0.476 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.526 2.900 -1.384 1.00 0.00 H new ATOM 113 N LYS A 8 4.666 4.718 2.321 1.00 0.00 N ATOM 114 CA LYS A 8 4.127 5.425 3.508 1.00 0.00 C ATOM 115 C LYS A 8 2.606 5.248 3.627 1.00 0.00 C ATOM 116 O LYS A 8 2.033 5.466 4.676 1.00 0.00 O ATOM 117 CB LYS A 8 4.481 6.896 3.285 1.00 0.00 C ATOM 118 CG LYS A 8 3.624 7.465 2.154 1.00 0.00 C ATOM 119 CD LYS A 8 4.205 8.808 1.704 1.00 0.00 C ATOM 120 CE LYS A 8 3.428 9.323 0.491 1.00 0.00 C ATOM 121 NZ LYS A 8 2.022 9.452 0.964 1.00 0.00 N ATOM 0 H LYS A 8 5.304 5.269 1.747 1.00 0.00 H new ATOM 0 HA LYS A 8 4.548 5.031 4.433 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.315 7.463 4.201 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.538 6.992 3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.598 6.768 1.316 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.596 7.596 2.492 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.149 9.531 2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.259 8.693 1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.819 10.281 0.149 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.501 8.631 -0.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.526 10.161 0.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.540 8.535 0.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.017 9.750 1.960 1.00 0.00 H new ATOM 135 N GLU A 9 1.943 4.866 2.567 1.00 0.00 N ATOM 136 CA GLU A 9 0.462 4.693 2.640 1.00 0.00 C ATOM 137 C GLU A 9 0.109 3.367 3.305 1.00 0.00 C ATOM 138 O GLU A 9 0.687 2.334 3.028 1.00 0.00 O ATOM 139 CB GLU A 9 -0.016 4.713 1.189 1.00 0.00 C ATOM 140 CG GLU A 9 -1.498 4.342 1.136 1.00 0.00 C ATOM 141 CD GLU A 9 -2.186 5.144 0.030 1.00 0.00 C ATOM 142 OE1 GLU A 9 -1.536 5.422 -0.964 1.00 0.00 O ATOM 143 OE2 GLU A 9 -3.350 5.469 0.196 1.00 0.00 O ATOM 0 H GLU A 9 2.361 4.667 1.658 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.011 5.475 3.234 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.138 5.702 0.758 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.567 4.011 0.593 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.610 3.274 0.949 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.970 4.548 2.097 1.00 0.00 H new ATOM 150 N ALA A 10 -0.836 3.409 4.195 1.00 0.00 N ATOM 151 CA ALA A 10 -1.252 2.181 4.918 1.00 0.00 C ATOM 152 C ALA A 10 -2.386 1.467 4.172 1.00 0.00 C ATOM 153 O ALA A 10 -3.499 1.950 4.104 1.00 0.00 O ATOM 154 CB ALA A 10 -1.730 2.709 6.265 1.00 0.00 C ATOM 0 H ALA A 10 -1.345 4.253 4.456 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.451 1.447 5.011 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.063 1.876 6.885 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.911 3.228 6.764 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.558 3.401 6.111 1.00 0.00 H new ATOM 160 N CYS A 11 -2.110 0.319 3.614 1.00 0.00 N ATOM 161 CA CYS A 11 -3.171 -0.428 2.875 1.00 0.00 C ATOM 162 C CYS A 11 -3.456 -1.772 3.561 1.00 0.00 C ATOM 163 O CYS A 11 -3.163 -1.963 4.724 1.00 0.00 O ATOM 164 CB CYS A 11 -2.610 -0.617 1.450 1.00 0.00 C ATOM 165 SG CYS A 11 -1.726 -2.200 1.282 1.00 0.00 S ATOM 0 H CYS A 11 -1.197 -0.134 3.637 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.122 0.104 2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.426 -0.577 0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.934 0.205 1.212 1.00 0.00 H new ATOM 170 N GLY A 12 -4.028 -2.701 2.844 1.00 0.00 N ATOM 171 CA GLY A 12 -4.334 -4.029 3.447 1.00 0.00 C ATOM 172 C GLY A 12 -5.841 -4.279 3.371 1.00 0.00 C ATOM 173 O GLY A 12 -6.438 -4.146 2.321 1.00 0.00 O ATOM 0 H GLY A 12 -4.297 -2.597 1.866 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.795 -4.815 2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.000 -4.057 4.484 1.00 0.00 H new ATOM 177 N PRO A 13 -6.410 -4.629 4.492 1.00 0.00 N ATOM 178 CA PRO A 13 -7.866 -4.894 4.554 1.00 0.00 C ATOM 179 C PRO A 13 -8.650 -3.577 4.641 1.00 0.00 C ATOM 180 O PRO A 13 -9.828 -3.567 4.939 1.00 0.00 O ATOM 181 CB PRO A 13 -8.023 -5.693 5.844 1.00 0.00 C ATOM 182 CG PRO A 13 -6.859 -5.300 6.701 1.00 0.00 C ATOM 183 CD PRO A 13 -5.756 -4.817 5.791 1.00 0.00 C ATOM 0 HA PRO A 13 -8.243 -5.418 3.676 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.968 -5.463 6.336 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.020 -6.765 5.645 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.148 -4.515 7.400 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.519 -6.148 7.296 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.320 -3.887 6.155 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.947 -5.544 5.727 1.00 0.00 H new ATOM 191 N TRP A 14 -8.005 -2.467 4.396 1.00 0.00 N ATOM 192 CA TRP A 14 -8.715 -1.158 4.479 1.00 0.00 C ATOM 193 C TRP A 14 -8.767 -0.473 3.108 1.00 0.00 C ATOM 194 O TRP A 14 -9.647 0.322 2.840 1.00 0.00 O ATOM 195 CB TRP A 14 -7.883 -0.327 5.458 1.00 0.00 C ATOM 196 CG TRP A 14 -8.274 -0.664 6.862 1.00 0.00 C ATOM 197 CD1 TRP A 14 -8.308 -1.913 7.381 1.00 0.00 C ATOM 198 CD2 TRP A 14 -8.682 0.235 7.932 1.00 0.00 C ATOM 199 NE1 TRP A 14 -8.713 -1.837 8.702 1.00 0.00 N ATOM 200 CE2 TRP A 14 -8.955 -0.534 9.088 1.00 0.00 C ATOM 201 CE3 TRP A 14 -8.841 1.631 8.013 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -9.371 0.060 10.281 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -9.260 2.232 9.211 1.00 0.00 C ATOM 204 CH2 TRP A 14 -9.524 1.448 10.343 1.00 0.00 C ATOM 0 H TRP A 14 -7.019 -2.411 4.142 1.00 0.00 H new ATOM 0 HA TRP A 14 -9.749 -1.276 4.804 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.822 -0.525 5.308 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.038 0.736 5.272 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.060 -2.821 6.851 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.820 -2.645 9.315 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.639 2.245 7.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -9.573 -0.549 11.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -9.380 3.304 9.261 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.845 1.916 11.262 1.00 0.00 H new ATOM 215 N GLU A 15 -7.836 -0.761 2.237 1.00 0.00 N ATOM 216 CA GLU A 15 -7.853 -0.104 0.895 1.00 0.00 C ATOM 217 C GLU A 15 -7.259 -1.023 -0.177 1.00 0.00 C ATOM 218 O GLU A 15 -7.161 -2.222 -0.004 1.00 0.00 O ATOM 219 CB GLU A 15 -6.992 1.149 1.059 1.00 0.00 C ATOM 220 CG GLU A 15 -7.697 2.139 1.987 1.00 0.00 C ATOM 221 CD GLU A 15 -7.215 3.557 1.677 1.00 0.00 C ATOM 222 OE1 GLU A 15 -6.557 3.730 0.663 1.00 0.00 O ATOM 223 OE2 GLU A 15 -7.510 4.446 2.458 1.00 0.00 O ATOM 0 H GLU A 15 -7.071 -1.417 2.394 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.868 0.128 0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.018 0.882 1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.814 1.610 0.087 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.777 2.073 1.854 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.488 1.891 3.028 1.00 0.00 H new ATOM 230 N TRP A 16 -6.870 -0.458 -1.289 1.00 0.00 N ATOM 231 CA TRP A 16 -6.286 -1.276 -2.394 1.00 0.00 C ATOM 232 C TRP A 16 -4.884 -1.770 -2.009 1.00 0.00 C ATOM 233 O TRP A 16 -4.311 -1.312 -1.040 1.00 0.00 O ATOM 234 CB TRP A 16 -6.217 -0.317 -3.591 1.00 0.00 C ATOM 235 CG TRP A 16 -7.491 0.468 -3.684 1.00 0.00 C ATOM 236 CD1 TRP A 16 -7.581 1.814 -3.589 1.00 0.00 C ATOM 237 CD2 TRP A 16 -8.851 -0.019 -3.886 1.00 0.00 C ATOM 238 NE1 TRP A 16 -8.907 2.185 -3.716 1.00 0.00 N ATOM 239 CE2 TRP A 16 -9.728 1.091 -3.901 1.00 0.00 C ATOM 240 CE3 TRP A 16 -9.403 -1.302 -4.054 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -11.103 0.934 -4.078 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -10.786 -1.463 -4.232 1.00 0.00 C ATOM 243 CH2 TRP A 16 -11.636 -0.347 -4.242 1.00 0.00 C ATOM 0 H TRP A 16 -6.932 0.542 -1.481 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.878 -2.164 -2.614 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.369 0.359 -3.479 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -6.057 -0.879 -4.511 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.752 2.489 -3.438 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -9.238 3.149 -3.678 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -8.759 -2.169 -4.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -11.751 1.798 -4.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -11.198 -2.453 -4.362 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -12.700 -0.478 -4.376 1.00 0.00 H new ATOM 254 N PRO A 17 -4.377 -2.697 -2.782 1.00 0.00 N ATOM 255 CA PRO A 17 -3.028 -3.266 -2.516 1.00 0.00 C ATOM 256 C PRO A 17 -1.938 -2.231 -2.801 1.00 0.00 C ATOM 257 O PRO A 17 -2.208 -1.058 -2.944 1.00 0.00 O ATOM 258 CB PRO A 17 -2.932 -4.434 -3.496 1.00 0.00 C ATOM 259 CG PRO A 17 -3.881 -4.089 -4.595 1.00 0.00 C ATOM 260 CD PRO A 17 -5.000 -3.301 -3.968 1.00 0.00 C ATOM 0 HA PRO A 17 -2.893 -3.570 -1.478 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.916 -4.551 -3.873 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.205 -5.375 -3.018 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.382 -3.505 -5.368 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.263 -4.991 -5.074 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.386 -2.542 -4.648 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.839 -3.942 -3.697 1.00 0.00 H new ATOM 268 N CYS A 18 -0.708 -2.662 -2.878 1.00 0.00 N ATOM 269 CA CYS A 18 0.404 -1.705 -3.149 1.00 0.00 C ATOM 270 C CYS A 18 0.884 -1.839 -4.596 1.00 0.00 C ATOM 271 O CYS A 18 0.618 -2.820 -5.261 1.00 0.00 O ATOM 272 CB CYS A 18 1.516 -2.111 -2.182 1.00 0.00 C ATOM 273 SG CYS A 18 0.874 -2.121 -0.492 1.00 0.00 S ATOM 0 H CYS A 18 -0.425 -3.635 -2.765 1.00 0.00 H new ATOM 0 HA CYS A 18 0.096 -0.668 -3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.897 -3.098 -2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.352 -1.416 -2.260 1.00 0.00 H new ATOM 278 N CYS A 19 1.592 -0.857 -5.085 1.00 0.00 N ATOM 279 CA CYS A 19 2.096 -0.924 -6.488 1.00 0.00 C ATOM 280 C CYS A 19 2.765 -2.276 -6.748 1.00 0.00 C ATOM 281 O CYS A 19 2.957 -3.069 -5.848 1.00 0.00 O ATOM 282 CB CYS A 19 3.122 0.204 -6.592 1.00 0.00 C ATOM 283 SG CYS A 19 2.261 1.793 -6.662 1.00 0.00 S ATOM 0 H CYS A 19 1.844 -0.011 -4.574 1.00 0.00 H new ATOM 0 HA CYS A 19 1.294 -0.820 -7.219 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.794 0.179 -5.734 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.736 0.071 -7.483 1.00 0.00 H new ATOM 288 N SER A 20 3.126 -2.542 -7.974 1.00 0.00 N ATOM 289 CA SER A 20 3.788 -3.840 -8.289 1.00 0.00 C ATOM 290 C SER A 20 5.151 -3.912 -7.597 1.00 0.00 C ATOM 291 O SER A 20 5.963 -3.013 -7.710 1.00 0.00 O ATOM 292 CB SER A 20 3.959 -3.840 -9.807 1.00 0.00 C ATOM 293 OG SER A 20 5.182 -3.198 -10.140 1.00 0.00 O ATOM 0 H SER A 20 2.991 -1.918 -8.770 1.00 0.00 H new ATOM 0 HA SER A 20 3.207 -4.696 -7.946 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.957 -4.862 -10.185 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.123 -3.324 -10.279 1.00 0.00 H new ATOM 0 HG SER A 20 5.508 -2.694 -9.366 1.00 0.00 H new ATOM 299 N GLY A 21 5.410 -4.970 -6.880 1.00 0.00 N ATOM 300 CA GLY A 21 6.720 -5.092 -6.182 1.00 0.00 C ATOM 301 C GLY A 21 6.568 -4.640 -4.728 1.00 0.00 C ATOM 302 O GLY A 21 7.486 -4.738 -3.938 1.00 0.00 O ATOM 0 H GLY A 21 4.772 -5.755 -6.747 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.069 -6.124 -6.219 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.471 -4.484 -6.686 1.00 0.00 H new ATOM 306 N LEU A 22 5.414 -4.146 -4.369 1.00 0.00 N ATOM 307 CA LEU A 22 5.198 -3.687 -2.966 1.00 0.00 C ATOM 308 C LEU A 22 4.031 -4.456 -2.340 1.00 0.00 C ATOM 309 O LEU A 22 3.105 -4.856 -3.017 1.00 0.00 O ATOM 310 CB LEU A 22 4.860 -2.201 -3.085 1.00 0.00 C ATOM 311 CG LEU A 22 6.153 -1.384 -3.087 1.00 0.00 C ATOM 312 CD1 LEU A 22 5.994 -0.175 -4.008 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.455 -0.903 -1.666 1.00 0.00 C ATOM 0 H LEU A 22 4.610 -4.040 -4.988 1.00 0.00 H new ATOM 0 HA LEU A 22 6.069 -3.856 -2.333 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.299 -2.017 -4.001 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.224 -1.894 -2.255 1.00 0.00 H new ATOM 0 HG LEU A 22 6.973 -2.007 -3.444 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.916 0.406 -4.008 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.779 -0.515 -5.021 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.173 0.448 -3.653 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.376 -0.321 -1.667 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.633 -0.281 -1.310 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.571 -1.764 -1.007 1.00 0.00 H new ATOM 325 N LYS A 23 4.068 -4.667 -1.054 1.00 0.00 N ATOM 326 CA LYS A 23 2.961 -5.412 -0.392 1.00 0.00 C ATOM 327 C LYS A 23 2.838 -4.982 1.072 1.00 0.00 C ATOM 328 O LYS A 23 3.803 -4.975 1.811 1.00 0.00 O ATOM 329 CB LYS A 23 3.369 -6.882 -0.492 1.00 0.00 C ATOM 330 CG LYS A 23 2.362 -7.746 0.265 1.00 0.00 C ATOM 331 CD LYS A 23 1.355 -8.339 -0.723 1.00 0.00 C ATOM 332 CE LYS A 23 -0.067 -7.994 -0.275 1.00 0.00 C ATOM 333 NZ LYS A 23 -0.511 -9.167 0.527 1.00 0.00 N ATOM 0 H LYS A 23 4.816 -4.356 -0.433 1.00 0.00 H new ATOM 0 HA LYS A 23 1.993 -5.224 -0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.412 -7.188 -1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.367 -7.022 -0.078 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.879 -8.544 0.797 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.844 -7.147 1.014 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.537 -7.946 -1.723 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.478 -9.421 -0.778 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.083 -7.080 0.319 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.722 -7.830 -1.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.479 -9.006 0.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.491 -10.021 -0.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.127 -9.295 1.338 1.00 0.00 H new ATOM 347 N CYS A 24 1.658 -4.620 1.495 1.00 0.00 N ATOM 348 CA CYS A 24 1.477 -4.188 2.910 1.00 0.00 C ATOM 349 C CYS A 24 1.973 -5.281 3.861 1.00 0.00 C ATOM 350 O CYS A 24 1.410 -6.355 3.937 1.00 0.00 O ATOM 351 CB CYS A 24 -0.029 -3.972 3.066 1.00 0.00 C ATOM 352 SG CYS A 24 -0.410 -2.220 2.814 1.00 0.00 S ATOM 0 H CYS A 24 0.813 -4.605 0.924 1.00 0.00 H new ATOM 0 HA CYS A 24 2.041 -3.286 3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.572 -4.582 2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.353 -4.288 4.058 1.00 0.00 H new ATOM 357 N ASP A 25 3.028 -5.017 4.583 1.00 0.00 N ATOM 358 CA ASP A 25 3.563 -6.044 5.523 1.00 0.00 C ATOM 359 C ASP A 25 2.935 -5.879 6.910 1.00 0.00 C ATOM 360 O ASP A 25 3.486 -6.308 7.904 1.00 0.00 O ATOM 361 CB ASP A 25 5.068 -5.781 5.582 1.00 0.00 C ATOM 362 CG ASP A 25 5.812 -7.109 5.731 1.00 0.00 C ATOM 363 OD1 ASP A 25 5.649 -7.743 6.761 1.00 0.00 O ATOM 364 OD2 ASP A 25 6.528 -7.471 4.813 1.00 0.00 O ATOM 0 H ASP A 25 3.542 -4.136 4.563 1.00 0.00 H new ATOM 0 HA ASP A 25 3.337 -7.058 5.194 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.394 -5.269 4.677 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.301 -5.125 6.421 1.00 0.00 H new ATOM 369 N GLY A 26 1.789 -5.262 6.986 1.00 0.00 N ATOM 370 CA GLY A 26 1.130 -5.073 8.308 1.00 0.00 C ATOM 371 C GLY A 26 0.392 -3.734 8.326 1.00 0.00 C ATOM 372 O GLY A 26 -0.642 -3.590 8.948 1.00 0.00 O ATOM 0 H GLY A 26 1.280 -4.880 6.189 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.431 -5.888 8.497 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.874 -5.100 9.104 1.00 0.00 H new ATOM 376 N SER A 27 0.914 -2.750 7.646 1.00 0.00 N ATOM 377 CA SER A 27 0.244 -1.417 7.624 1.00 0.00 C ATOM 378 C SER A 27 0.610 -0.665 6.346 1.00 0.00 C ATOM 379 O SER A 27 -0.152 -0.609 5.402 1.00 0.00 O ATOM 380 CB SER A 27 0.785 -0.679 8.846 1.00 0.00 C ATOM 381 OG SER A 27 2.011 -1.276 9.250 1.00 0.00 O ATOM 0 H SER A 27 1.776 -2.811 7.104 1.00 0.00 H new ATOM 0 HA SER A 27 -0.842 -1.503 7.646 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.940 0.374 8.610 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.061 -0.720 9.660 1.00 0.00 H new ATOM 0 HG SER A 27 2.362 -0.804 10.033 1.00 0.00 H new ATOM 387 N GLU A 28 1.775 -0.086 6.313 1.00 0.00 N ATOM 388 CA GLU A 28 2.202 0.668 5.101 1.00 0.00 C ATOM 389 C GLU A 28 2.690 -0.305 4.026 1.00 0.00 C ATOM 390 O GLU A 28 2.989 -1.450 4.301 1.00 0.00 O ATOM 391 CB GLU A 28 3.349 1.560 5.576 1.00 0.00 C ATOM 392 CG GLU A 28 2.896 2.377 6.788 1.00 0.00 C ATOM 393 CD GLU A 28 3.469 3.791 6.690 1.00 0.00 C ATOM 394 OE1 GLU A 28 4.582 3.925 6.208 1.00 0.00 O ATOM 395 OE2 GLU A 28 2.785 4.716 7.096 1.00 0.00 O ATOM 0 H GLU A 28 2.453 -0.101 7.075 1.00 0.00 H new ATOM 0 HA GLU A 28 1.389 1.248 4.663 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.213 0.950 5.839 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.662 2.226 4.772 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.807 2.416 6.828 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.232 1.900 7.708 1.00 0.00 H new ATOM 402 N CYS A 29 2.771 0.140 2.804 1.00 0.00 N ATOM 403 CA CYS A 29 3.239 -0.761 1.714 1.00 0.00 C ATOM 404 C CYS A 29 4.753 -0.957 1.815 1.00 0.00 C ATOM 405 O CYS A 29 5.524 -0.050 1.570 1.00 0.00 O ATOM 406 CB CYS A 29 2.865 -0.036 0.422 1.00 0.00 C ATOM 407 SG CYS A 29 1.088 -0.210 0.127 1.00 0.00 S ATOM 0 H CYS A 29 2.534 1.088 2.512 1.00 0.00 H new ATOM 0 HA CYS A 29 2.790 -1.753 1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.131 1.019 0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.426 -0.450 -0.416 1.00 0.00 H new ATOM 412 N HIS A 30 5.186 -2.132 2.183 1.00 0.00 N ATOM 413 CA HIS A 30 6.652 -2.379 2.308 1.00 0.00 C ATOM 414 C HIS A 30 7.233 -2.831 0.967 1.00 0.00 C ATOM 415 O HIS A 30 6.536 -3.383 0.141 1.00 0.00 O ATOM 416 CB HIS A 30 6.778 -3.490 3.352 1.00 0.00 C ATOM 417 CG HIS A 30 6.759 -2.889 4.731 1.00 0.00 C ATOM 418 ND1 HIS A 30 7.921 -2.538 5.402 1.00 0.00 N ATOM 419 CD2 HIS A 30 5.728 -2.574 5.581 1.00 0.00 C ATOM 420 CE1 HIS A 30 7.563 -2.037 6.599 1.00 0.00 C ATOM 421 NE2 HIS A 30 6.238 -2.035 6.759 1.00 0.00 N ATOM 0 H HIS A 30 4.590 -2.930 2.402 1.00 0.00 H new ATOM 0 HA HIS A 30 7.198 -1.481 2.599 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.959 -4.201 3.242 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.704 -4.044 3.198 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.680 -2.722 5.368 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.263 -1.680 7.340 1.00 0.00 H new ATOM 0 HE2 HIS A 30 5.712 -1.709 7.570 1.00 0.00 H new ATOM 429 N PRO A 31 8.501 -2.581 0.802 1.00 0.00 N ATOM 430 CA PRO A 31 9.198 -2.966 -0.449 1.00 0.00 C ATOM 431 C PRO A 31 9.377 -4.486 -0.503 1.00 0.00 C ATOM 432 O PRO A 31 10.398 -5.014 -0.112 1.00 0.00 O ATOM 433 CB PRO A 31 10.545 -2.256 -0.339 1.00 0.00 C ATOM 434 CG PRO A 31 10.760 -2.062 1.128 1.00 0.00 C ATOM 435 CD PRO A 31 9.397 -1.923 1.755 1.00 0.00 C ATOM 0 HA PRO A 31 8.655 -2.691 -1.353 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.343 -2.853 -0.780 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.533 -1.302 -0.866 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.297 -2.909 1.555 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.364 -1.174 1.316 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.358 -2.399 2.735 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.128 -0.876 1.899 1.00 0.00 H new ATOM 443 N GLN A 32 8.383 -5.190 -0.976 1.00 0.00 N ATOM 444 CA GLN A 32 8.484 -6.677 -1.050 1.00 0.00 C ATOM 445 C GLN A 32 9.883 -7.101 -1.509 1.00 0.00 C ATOM 446 O GLN A 32 10.303 -8.184 -1.134 1.00 0.00 O ATOM 447 CB GLN A 32 7.435 -7.095 -2.080 1.00 0.00 C ATOM 448 CG GLN A 32 7.486 -8.610 -2.274 1.00 0.00 C ATOM 449 CD GLN A 32 6.309 -9.259 -1.546 1.00 0.00 C ATOM 450 OE1 GLN A 32 5.377 -8.588 -1.152 1.00 0.00 O ATOM 451 NE2 GLN A 32 6.311 -10.550 -1.349 1.00 0.00 N ATOM 452 OXT GLN A 32 10.508 -6.337 -2.226 1.00 0.00 O ATOM 0 H GLN A 32 7.504 -4.799 -1.315 1.00 0.00 H new ATOM 0 HA GLN A 32 8.317 -7.145 -0.080 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.442 -6.794 -1.746 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.619 -6.590 -3.028 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.448 -8.852 -3.336 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.427 -9.005 -1.890 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.093 -11.115 -1.679 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.530 -10.993 -0.865 1.00 0.00 H new