USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 174 SER OG : rot 180:sc= 0 USER MOD Single : A 177 SER OG : rot 180:sc= 0 USER MOD Single : A 178 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 179 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 181 THR OG1 : rot 17:sc= 0.00052 USER MOD Single : A 187 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 3.942 5.564 -3.876 1.00 0.00 N ATOM 2 CA PRO A 172 3.973 4.102 -3.670 1.00 0.00 C ATOM 3 C PRO A 172 4.406 3.749 -2.233 1.00 0.00 C ATOM 4 O PRO A 172 5.432 4.260 -1.767 1.00 0.00 O ATOM 5 CB PRO A 172 4.958 3.603 -4.735 1.00 0.00 C ATOM 6 CG PRO A 172 4.753 4.571 -5.896 1.00 0.00 C ATOM 7 CD PRO A 172 4.499 5.905 -5.200 1.00 0.00 C ATOM 0 HA PRO A 172 2.996 3.630 -3.776 1.00 0.00 H new ATOM 0 HB2 PRO A 172 5.986 3.624 -4.372 1.00 0.00 H new ATOM 0 HB3 PRO A 172 4.745 2.575 -5.028 1.00 0.00 H new ATOM 0 HG2 PRO A 172 5.629 4.615 -6.543 1.00 0.00 H new ATOM 0 HG3 PRO A 172 3.910 4.277 -6.521 1.00 0.00 H new ATOM 0 HD2 PRO A 172 5.421 6.477 -5.101 1.00 0.00 H new ATOM 0 HD3 PRO A 172 3.803 6.519 -5.772 1.00 0.00 H new ATOM 16 N CYS A 173 3.618 2.880 -1.569 1.00 0.00 N ATOM 17 CA CYS A 173 3.880 2.419 -0.187 1.00 0.00 C ATOM 18 C CYS A 173 4.570 1.041 -0.285 1.00 0.00 C ATOM 19 O CYS A 173 3.995 0.092 -0.836 1.00 0.00 O ATOM 20 CB CYS A 173 2.556 2.315 0.584 1.00 0.00 C ATOM 21 SG CYS A 173 1.793 3.937 0.774 1.00 0.00 S ATOM 0 H CYS A 173 2.776 2.475 -1.978 1.00 0.00 H new ATOM 0 HA CYS A 173 4.520 3.120 0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 173 1.875 1.648 0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 173 2.736 1.876 1.565 1.00 0.00 H new ATOM 26 N SER A 174 5.813 0.966 0.234 1.00 0.00 N ATOM 27 CA SER A 174 6.642 -0.275 0.239 1.00 0.00 C ATOM 28 C SER A 174 6.159 -1.392 1.219 1.00 0.00 C ATOM 29 O SER A 174 5.895 -2.501 0.743 1.00 0.00 O ATOM 30 CB SER A 174 8.134 0.100 0.349 1.00 0.00 C ATOM 31 OG SER A 174 8.533 0.898 -0.758 1.00 0.00 O ATOM 0 H SER A 174 6.279 1.764 0.665 1.00 0.00 H new ATOM 0 HA SER A 174 6.500 -0.772 -0.721 1.00 0.00 H new ATOM 0 HB2 SER A 174 8.310 0.643 1.278 1.00 0.00 H new ATOM 0 HB3 SER A 174 8.740 -0.805 0.389 1.00 0.00 H new ATOM 0 HG SER A 174 9.482 1.128 -0.671 1.00 0.00 H new ATOM 37 N ILE A 175 6.055 -1.116 2.545 1.00 0.00 N ATOM 38 CA ILE A 175 5.566 -2.084 3.594 1.00 0.00 C ATOM 39 C ILE A 175 4.004 -2.291 3.518 1.00 0.00 C ATOM 40 O ILE A 175 3.275 -1.864 4.422 1.00 0.00 O ATOM 41 CB ILE A 175 6.222 -1.815 5.023 1.00 0.00 C ATOM 42 CG1 ILE A 175 6.147 -3.049 6.018 1.00 0.00 C ATOM 43 CG2 ILE A 175 5.770 -0.476 5.709 1.00 0.00 C ATOM 44 CD1 ILE A 175 7.255 -3.235 7.083 1.00 0.00 C ATOM 0 H ILE A 175 6.308 -0.207 2.933 1.00 0.00 H new ATOM 0 HA ILE A 175 5.941 -3.083 3.370 1.00 0.00 H new ATOM 0 HB ILE A 175 7.278 -1.682 4.786 1.00 0.00 H new ATOM 0 HG12 ILE A 175 5.194 -2.987 6.544 1.00 0.00 H new ATOM 0 HG13 ILE A 175 6.119 -3.955 5.413 1.00 0.00 H new ATOM 0 HG21 ILE A 175 6.266 -0.377 6.675 1.00 0.00 H new ATOM 0 HG22 ILE A 175 6.040 0.368 5.074 1.00 0.00 H new ATOM 0 HG23 ILE A 175 4.690 -0.489 5.855 1.00 0.00 H new ATOM 0 HD11 ILE A 175 7.045 -4.126 7.674 1.00 0.00 H new ATOM 0 HD12 ILE A 175 8.220 -3.346 6.588 1.00 0.00 H new ATOM 0 HD13 ILE A 175 7.281 -2.363 7.737 1.00 0.00 H new ATOM 56 N CYS A 176 3.538 -2.937 2.425 1.00 0.00 N ATOM 57 CA CYS A 176 2.102 -3.242 2.163 1.00 0.00 C ATOM 58 C CYS A 176 2.049 -4.664 1.534 1.00 0.00 C ATOM 59 O CYS A 176 2.147 -4.838 0.312 1.00 0.00 O ATOM 60 CB CYS A 176 1.464 -2.142 1.282 1.00 0.00 C ATOM 61 SG CYS A 176 1.459 -0.581 2.199 1.00 0.00 S ATOM 0 H CYS A 176 4.155 -3.269 1.684 1.00 0.00 H new ATOM 0 HA CYS A 176 1.510 -3.244 3.078 1.00 0.00 H new ATOM 0 HB2 CYS A 176 2.024 -2.031 0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 176 0.446 -2.421 1.009 1.00 0.00 H new ATOM 66 N SER A 177 1.959 -5.691 2.417 1.00 0.00 N ATOM 67 CA SER A 177 1.905 -7.145 2.045 1.00 0.00 C ATOM 68 C SER A 177 1.018 -8.035 2.974 1.00 0.00 C ATOM 69 O SER A 177 0.225 -8.811 2.428 1.00 0.00 O ATOM 70 CB SER A 177 3.321 -7.749 1.857 1.00 0.00 C ATOM 71 OG SER A 177 3.232 -9.054 1.303 1.00 0.00 O ATOM 0 H SER A 177 1.921 -5.539 3.425 1.00 0.00 H new ATOM 0 HA SER A 177 1.395 -7.157 1.082 1.00 0.00 H new ATOM 0 HB2 SER A 177 3.913 -7.109 1.203 1.00 0.00 H new ATOM 0 HB3 SER A 177 3.837 -7.788 2.816 1.00 0.00 H new ATOM 0 HG SER A 177 4.133 -9.423 1.188 1.00 0.00 H new ATOM 77 N ASN A 178 1.148 -7.941 4.321 1.00 0.00 N ATOM 78 CA ASN A 178 0.373 -8.758 5.306 1.00 0.00 C ATOM 79 C ASN A 178 -1.171 -8.538 5.395 1.00 0.00 C ATOM 80 O ASN A 178 -1.885 -9.541 5.503 1.00 0.00 O ATOM 81 CB ASN A 178 1.073 -8.742 6.691 1.00 0.00 C ATOM 82 CG ASN A 178 1.079 -7.421 7.491 1.00 0.00 C ATOM 83 OD1 ASN A 178 0.205 -7.182 8.323 1.00 0.00 O ATOM 84 ND2 ASN A 178 2.051 -6.552 7.256 1.00 0.00 N ATOM 0 H ASN A 178 1.798 -7.292 4.764 1.00 0.00 H new ATOM 0 HA ASN A 178 0.401 -9.764 4.886 1.00 0.00 H new ATOM 0 HB2 ASN A 178 0.602 -9.504 7.311 1.00 0.00 H new ATOM 0 HB3 ASN A 178 2.109 -9.047 6.544 1.00 0.00 H new ATOM 0 HD21 ASN A 178 2.082 -5.670 7.768 1.00 0.00 H new ATOM 0 HD22 ASN A 178 2.769 -6.765 6.563 1.00 0.00 H new ATOM 91 N ASN A 179 -1.655 -7.273 5.381 1.00 0.00 N ATOM 92 CA ASN A 179 -3.091 -6.929 5.448 1.00 0.00 C ATOM 93 C ASN A 179 -3.307 -5.985 4.205 1.00 0.00 C ATOM 94 O ASN A 179 -3.162 -4.772 4.414 1.00 0.00 O ATOM 95 CB ASN A 179 -3.442 -6.374 6.852 1.00 0.00 C ATOM 96 CG ASN A 179 -4.920 -6.018 7.110 1.00 0.00 C ATOM 97 OD1 ASN A 179 -5.826 -6.175 6.288 1.00 0.00 O ATOM 98 ND2 ASN A 179 -5.188 -5.518 8.305 1.00 0.00 N ATOM 0 H ASN A 179 -1.049 -6.454 5.322 1.00 0.00 H new ATOM 0 HA ASN A 179 -3.790 -7.762 5.366 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -3.135 -7.111 7.595 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -2.842 -5.480 7.023 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -6.145 -5.262 8.548 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -4.438 -5.389 8.984 1.00 0.00 H new ATOM 105 N PRO A 180 -3.647 -6.418 2.925 1.00 0.00 N ATOM 106 CA PRO A 180 -3.819 -5.499 1.759 1.00 0.00 C ATOM 107 C PRO A 180 -4.880 -4.366 1.934 1.00 0.00 C ATOM 108 O PRO A 180 -6.092 -4.582 1.807 1.00 0.00 O ATOM 109 CB PRO A 180 -4.118 -6.440 0.577 1.00 0.00 C ATOM 110 CG PRO A 180 -3.417 -7.743 0.934 1.00 0.00 C ATOM 111 CD PRO A 180 -3.580 -7.826 2.446 1.00 0.00 C ATOM 0 HA PRO A 180 -2.918 -4.904 1.611 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -5.190 -6.589 0.451 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -3.740 -6.031 -0.360 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -3.874 -8.596 0.433 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -2.367 -7.728 0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -4.484 -8.373 2.712 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -2.742 -8.354 2.901 1.00 0.00 H new ATOM 119 N THR A 181 -4.359 -3.173 2.281 1.00 0.00 N ATOM 120 CA THR A 181 -5.153 -1.920 2.499 1.00 0.00 C ATOM 121 C THR A 181 -4.310 -0.709 1.964 1.00 0.00 C ATOM 122 O THR A 181 -4.797 -0.058 1.032 1.00 0.00 O ATOM 123 CB THR A 181 -5.713 -1.742 3.958 1.00 0.00 C ATOM 124 OG1 THR A 181 -6.825 -2.715 4.395 1.00 0.00 O ATOM 125 CG2 THR A 181 -6.250 -0.432 4.104 1.00 0.00 C ATOM 0 H THR A 181 -3.358 -3.037 2.423 1.00 0.00 H new ATOM 0 HA THR A 181 -6.077 -1.984 1.925 1.00 0.00 H new ATOM 0 HB THR A 181 -4.848 -1.947 4.589 1.00 0.00 H new ATOM 0 HG1 THR A 181 -6.841 -3.486 3.791 1.00 0.00 H new ATOM 0 HG21 THR A 181 -6.638 -0.308 5.115 1.00 0.00 H new ATOM 0 HG22 THR A 181 -5.467 0.304 3.923 1.00 0.00 H new ATOM 0 HG23 THR A 181 -7.057 -0.287 3.385 1.00 0.00 H new ATOM 133 N CYS A 182 -3.098 -0.410 2.514 1.00 0.00 N ATOM 134 CA CYS A 182 -2.228 0.705 2.037 1.00 0.00 C ATOM 135 C CYS A 182 -1.601 0.644 0.610 1.00 0.00 C ATOM 136 O CYS A 182 -1.045 1.659 0.173 1.00 0.00 O ATOM 137 CB CYS A 182 -1.154 0.954 3.109 1.00 0.00 C ATOM 138 SG CYS A 182 -0.095 -0.473 3.463 1.00 0.00 S ATOM 0 H CYS A 182 -2.699 -0.931 3.295 1.00 0.00 H new ATOM 0 HA CYS A 182 -2.918 1.538 1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -0.526 1.785 2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -1.645 1.263 4.032 1.00 0.00 H new ATOM 143 N TRP A 183 -1.716 -0.493 -0.105 1.00 0.00 N ATOM 144 CA TRP A 183 -1.160 -0.690 -1.480 1.00 0.00 C ATOM 145 C TRP A 183 -1.860 0.103 -2.636 1.00 0.00 C ATOM 146 O TRP A 183 -1.133 0.672 -3.457 1.00 0.00 O ATOM 147 CB TRP A 183 -1.049 -2.219 -1.771 1.00 0.00 C ATOM 148 CG TRP A 183 0.030 -2.581 -2.803 1.00 0.00 C ATOM 149 CD1 TRP A 183 1.300 -3.056 -2.443 1.00 0.00 C ATOM 150 CD2 TRP A 183 0.053 -2.476 -4.189 1.00 0.00 C ATOM 151 NE1 TRP A 183 2.126 -3.248 -3.552 1.00 0.00 N ATOM 152 CE2 TRP A 183 1.332 -2.885 -4.625 1.00 0.00 C ATOM 153 CE3 TRP A 183 -0.913 -2.045 -5.117 1.00 0.00 C ATOM 154 CZ2 TRP A 183 1.660 -2.868 -5.984 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -0.569 -2.040 -6.461 1.00 0.00 C ATOM 156 CH2 TRP A 183 0.695 -2.444 -6.886 1.00 0.00 C ATOM 0 H TRP A 183 -2.201 -1.316 0.251 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.169 -0.236 -1.473 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -0.835 -2.741 -0.839 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.013 -2.582 -2.126 1.00 0.00 H new ATOM 0 HD1 TRP A 183 1.604 -3.251 -1.425 1.00 0.00 H new ATOM 0 HE1 TRP A 183 3.091 -3.579 -3.567 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.893 -1.728 -4.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 2.638 -3.177 -6.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.295 -1.717 -7.192 1.00 0.00 H new ATOM 0 HH2 TRP A 183 0.928 -2.427 -7.940 1.00 0.00 H new ATOM 167 N ALA A 184 -3.211 0.122 -2.693 1.00 0.00 N ATOM 168 CA ALA A 184 -3.990 0.803 -3.763 1.00 0.00 C ATOM 169 C ALA A 184 -4.030 2.350 -3.848 1.00 0.00 C ATOM 170 O ALA A 184 -4.322 2.836 -4.947 1.00 0.00 O ATOM 171 CB ALA A 184 -5.428 0.273 -3.680 1.00 0.00 C ATOM 0 H ALA A 184 -3.799 -0.336 -1.996 1.00 0.00 H new ATOM 0 HA ALA A 184 -3.436 0.557 -4.669 1.00 0.00 H new ATOM 0 HB1 ALA A 184 -6.036 0.748 -4.450 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -5.427 -0.806 -3.833 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -5.843 0.500 -2.698 1.00 0.00 H new ATOM 177 N ILE A 185 -3.768 3.106 -2.758 1.00 0.00 N ATOM 178 CA ILE A 185 -3.833 4.606 -2.740 1.00 0.00 C ATOM 179 C ILE A 185 -2.532 5.193 -2.098 1.00 0.00 C ATOM 180 O ILE A 185 -2.525 5.534 -0.910 1.00 0.00 O ATOM 181 CB ILE A 185 -5.237 5.156 -2.212 1.00 0.00 C ATOM 182 CG1 ILE A 185 -5.563 6.672 -2.530 1.00 0.00 C ATOM 183 CG2 ILE A 185 -5.542 4.872 -0.703 1.00 0.00 C ATOM 184 CD1 ILE A 185 -5.881 7.062 -3.990 1.00 0.00 C ATOM 0 H ILE A 185 -3.504 2.703 -1.859 1.00 0.00 H new ATOM 0 HA ILE A 185 -3.827 4.997 -3.758 1.00 0.00 H new ATOM 0 HB ILE A 185 -5.908 4.549 -2.820 1.00 0.00 H new ATOM 0 HG12 ILE A 185 -6.414 6.965 -1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 185 -4.712 7.270 -2.204 1.00 0.00 H new ATOM 0 HG21 ILE A 185 -6.517 5.285 -0.445 1.00 0.00 H new ATOM 0 HG22 ILE A 185 -5.546 3.796 -0.529 1.00 0.00 H new ATOM 0 HG23 ILE A 185 -4.775 5.337 -0.083 1.00 0.00 H new ATOM 0 HD11 ILE A 185 -6.082 8.132 -4.045 1.00 0.00 H new ATOM 0 HD12 ILE A 185 -5.029 6.820 -4.625 1.00 0.00 H new ATOM 0 HD13 ILE A 185 -6.757 6.510 -4.332 1.00 0.00 H new ATOM 196 N CYS A 186 -1.463 5.286 -2.920 1.00 0.00 N ATOM 197 CA CYS A 186 -0.147 5.864 -2.542 1.00 0.00 C ATOM 198 C CYS A 186 0.408 6.577 -3.798 1.00 0.00 C ATOM 199 O CYS A 186 0.587 5.941 -4.846 1.00 0.00 O ATOM 200 CB CYS A 186 0.845 4.795 -2.057 1.00 0.00 C ATOM 201 SG CYS A 186 0.260 4.113 -0.499 1.00 0.00 S ATOM 0 H CYS A 186 -1.488 4.956 -3.885 1.00 0.00 H new ATOM 0 HA CYS A 186 -0.279 6.556 -1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 186 0.940 4.005 -2.802 1.00 0.00 H new ATOM 0 HB3 CYS A 186 1.835 5.232 -1.928 1.00 0.00 H new ATOM 206 N LYS A 187 0.662 7.895 -3.668 1.00 0.00 N ATOM 207 CA LYS A 187 1.197 8.754 -4.757 1.00 0.00 C ATOM 208 C LYS A 187 2.371 9.527 -4.133 1.00 0.00 C ATOM 209 O LYS A 187 2.154 10.343 -3.209 1.00 0.00 O ATOM 210 CB LYS A 187 0.059 9.652 -5.322 1.00 0.00 C ATOM 211 CG LYS A 187 0.344 10.372 -6.670 1.00 0.00 C ATOM 212 CD LYS A 187 -0.766 11.305 -7.217 1.00 0.00 C ATOM 213 CE LYS A 187 -1.898 10.636 -8.027 1.00 0.00 C ATOM 214 NZ LYS A 187 -2.859 11.641 -8.508 1.00 0.00 N ATOM 215 OXT LYS A 187 3.520 9.314 -4.576 1.00 0.00 O ATOM 0 H LYS A 187 0.502 8.403 -2.798 1.00 0.00 H new ATOM 0 HA LYS A 187 1.562 8.196 -5.619 1.00 0.00 H new ATOM 0 HB2 LYS A 187 -0.831 9.035 -5.447 1.00 0.00 H new ATOM 0 HB3 LYS A 187 -0.180 10.409 -4.575 1.00 0.00 H new ATOM 0 HG2 LYS A 187 1.254 10.960 -6.554 1.00 0.00 H new ATOM 0 HG3 LYS A 187 0.549 9.612 -7.424 1.00 0.00 H new ATOM 0 HD2 LYS A 187 -1.215 11.830 -6.374 1.00 0.00 H new ATOM 0 HD3 LYS A 187 -0.296 12.059 -7.848 1.00 0.00 H new ATOM 0 HE2 LYS A 187 -1.475 10.096 -8.874 1.00 0.00 H new ATOM 0 HE3 LYS A 187 -2.412 9.903 -7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 -3.612 11.170 -9.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 -3.277 12.139 -7.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 -2.369 12.325 -9.119 1.00 0.00 H new TER 229 LYS A 187