USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0624 K(o=-0.062,f=-1.2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0687 X(o=-0.069,f=-0.07) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0753 X(o=-0.075,f=-0.058) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -3.861 -5.893 -5.530 1.00 0.00 N ATOM 35 CA LYS A 3 -2.705 -5.031 -5.175 1.00 0.00 C ATOM 36 C LYS A 3 -3.096 -3.641 -4.601 1.00 0.00 C ATOM 37 O LYS A 3 -2.462 -2.637 -4.933 1.00 0.00 O ATOM 38 CB LYS A 3 -1.722 -4.951 -6.368 1.00 0.00 C ATOM 39 CG LYS A 3 -1.084 -6.302 -6.739 1.00 0.00 C ATOM 40 CD LYS A 3 -0.037 -6.148 -7.859 1.00 0.00 C ATOM 41 CE LYS A 3 1.258 -5.444 -7.408 1.00 0.00 C ATOM 42 NZ LYS A 3 2.280 -6.397 -6.892 1.00 0.00 N ATOM 0 HA LYS A 3 -2.190 -5.508 -4.341 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.251 -4.559 -7.237 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.931 -4.240 -6.128 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.613 -6.737 -5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.861 -6.996 -7.060 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.214 -7.135 -8.247 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.478 -5.585 -8.681 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.676 -4.888 -8.247 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.020 -4.717 -6.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.130 -5.872 -6.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.895 -6.910 -6.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.530 -7.076 -7.639 1.00 0.00 H new ATOM 52 N ALA A 4 -4.169 -3.612 -3.786 1.00 0.00 N ATOM 53 CA ALA A 4 -4.847 -2.499 -3.074 1.00 0.00 C ATOM 54 C ALA A 4 -6.257 -2.217 -3.626 1.00 0.00 C ATOM 55 O ALA A 4 -7.152 -1.826 -2.878 1.00 0.00 O ATOM 56 CB ALA A 4 -4.040 -1.187 -3.076 1.00 0.00 C ATOM 0 H ALA A 4 -4.649 -4.488 -3.581 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.927 -2.849 -2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.595 -0.418 -2.539 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.080 -1.350 -2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.874 -0.864 -4.104 1.00 0.00 H new ATOM 62 N GLY A 5 -6.452 -2.340 -4.945 1.00 0.00 N ATOM 63 CA GLY A 5 -7.688 -2.020 -5.679 1.00 0.00 C ATOM 64 C GLY A 5 -7.927 -0.513 -5.815 1.00 0.00 C ATOM 65 O GLY A 5 -8.073 0.002 -6.923 1.00 0.00 O ATOM 0 H GLY A 5 -5.716 -2.683 -5.563 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.641 -2.466 -6.672 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.537 -2.473 -5.166 1.00 0.00 H new ATOM 69 N VAL A 6 -7.950 0.186 -4.679 1.00 0.00 N ATOM 70 CA VAL A 6 -8.227 1.637 -4.565 1.00 0.00 C ATOM 71 C VAL A 6 -7.052 2.513 -5.022 1.00 0.00 C ATOM 72 O VAL A 6 -7.248 3.557 -5.646 1.00 0.00 O ATOM 73 CB VAL A 6 -8.630 1.981 -3.112 1.00 0.00 C ATOM 74 CG1 VAL A 6 -7.476 2.045 -2.093 1.00 0.00 C ATOM 75 CG2 VAL A 6 -9.463 3.271 -3.054 1.00 0.00 C ATOM 0 H VAL A 6 -7.771 -0.250 -3.774 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.053 1.860 -5.240 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.235 1.129 -2.801 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.873 2.293 -1.109 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.976 1.078 -2.049 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.762 2.809 -2.400 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.730 3.485 -2.019 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.880 4.099 -3.457 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -10.370 3.145 -3.645 1.00 0.00 H new ATOM 85 N GLY A 7 -5.833 2.070 -4.705 1.00 0.00 N ATOM 86 CA GLY A 7 -4.580 2.793 -4.965 1.00 0.00 C ATOM 87 C GLY A 7 -3.370 2.141 -4.296 1.00 0.00 C ATOM 88 O GLY A 7 -2.677 1.363 -4.944 1.00 0.00 O ATOM 0 H GLY A 7 -5.683 1.171 -4.246 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.411 2.843 -6.041 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.677 3.819 -4.609 1.00 0.00 H new ATOM 92 N GLN A 8 -3.157 2.451 -3.010 1.00 0.00 N ATOM 93 CA GLN A 8 -2.080 1.991 -2.105 1.00 0.00 C ATOM 94 C GLN A 8 -2.295 2.590 -0.691 1.00 0.00 C ATOM 95 O GLN A 8 -1.411 3.226 -0.110 1.00 0.00 O ATOM 96 CB GLN A 8 -0.670 2.241 -2.706 1.00 0.00 C ATOM 97 CG GLN A 8 -0.072 1.010 -3.428 1.00 0.00 C ATOM 98 CD GLN A 8 0.763 1.327 -4.679 1.00 0.00 C ATOM 99 OE1 GLN A 8 0.920 2.459 -5.126 1.00 0.00 O ATOM 100 NE2 GLN A 8 1.351 0.326 -5.306 1.00 0.00 N ATOM 0 H GLN A 8 -3.789 3.089 -2.526 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.133 0.908 -1.996 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.727 3.071 -3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 8 0.006 2.546 -1.908 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.553 0.463 -2.722 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -0.887 0.345 -3.714 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.241 -0.627 -4.961 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.916 0.506 -6.136 1.00 0.00 H new ATOM 120 N TRP A 10 -4.560 0.962 2.618 1.00 0.00 N ATOM 121 CA TRP A 10 -5.365 -0.107 3.229 1.00 0.00 C ATOM 122 C TRP A 10 -4.796 -0.561 4.591 1.00 0.00 C ATOM 123 O TRP A 10 -5.245 -0.106 5.644 1.00 0.00 O ATOM 124 CB TRP A 10 -5.561 -1.257 2.207 1.00 0.00 C ATOM 125 CG TRP A 10 -4.357 -1.807 1.478 1.00 0.00 C ATOM 126 CD1 TRP A 10 -3.814 -1.279 0.359 1.00 0.00 C ATOM 127 CD2 TRP A 10 -3.517 -2.966 1.782 1.00 0.00 C ATOM 128 NE1 TRP A 10 -2.761 -2.060 -0.076 1.00 0.00 N ATOM 129 CE2 TRP A 10 -2.521 -3.103 0.784 1.00 0.00 C ATOM 130 CE3 TRP A 10 -3.434 -3.870 2.854 1.00 0.00 C ATOM 131 CZ2 TRP A 10 -1.513 -4.071 0.859 1.00 0.00 C ATOM 132 CZ3 TRP A 10 -2.408 -4.829 2.964 1.00 0.00 C ATOM 133 CH2 TRP A 10 -1.436 -4.925 1.963 1.00 0.00 C ATOM 0 HA TRP A 10 -6.355 0.280 3.470 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.034 -2.087 2.733 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.270 -0.911 1.455 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.154 -0.376 -0.126 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.229 -1.884 -0.928 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.188 -3.828 3.626 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.791 -4.159 0.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.372 -5.488 3.819 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.638 -5.648 2.042 1.00 0.00 H new ATOM 143 N LYS A 11 -3.812 -1.466 4.561 1.00 0.00 N ATOM 144 CA LYS A 11 -3.166 -2.149 5.706 1.00 0.00 C ATOM 145 C LYS A 11 -1.667 -2.445 5.408 1.00 0.00 C ATOM 146 O LYS A 11 -1.102 -3.398 5.951 1.00 0.00 O ATOM 147 CB LYS A 11 -3.901 -3.457 6.138 1.00 0.00 C ATOM 148 CG LYS A 11 -5.424 -3.608 5.918 1.00 0.00 C ATOM 149 CD LYS A 11 -5.844 -5.090 5.793 1.00 0.00 C ATOM 150 CE LYS A 11 -5.352 -5.797 4.501 1.00 0.00 C ATOM 151 NZ LYS A 11 -5.843 -7.200 4.424 1.00 0.00 N ATOM 0 H LYS A 11 -3.411 -1.768 3.673 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.234 -1.457 6.545 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.417 -4.285 5.620 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.714 -3.595 7.203 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.958 -3.148 6.749 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.716 -3.071 5.016 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.464 -5.635 6.657 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.932 -5.150 5.832 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.696 -5.242 3.628 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.262 -5.790 4.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.496 -7.642 3.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.494 -7.735 5.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.883 -7.204 4.425 1.00 0.00 H new ATOM 161 N GLU A 12 -1.052 -1.686 4.485 1.00 0.00 N ATOM 162 CA GLU A 12 0.277 -1.971 3.914 1.00 0.00 C ATOM 163 C GLU A 12 1.360 -2.261 4.968 1.00 0.00 C ATOM 164 O GLU A 12 1.443 -1.598 6.005 1.00 0.00 O ATOM 165 CB GLU A 12 0.765 -0.833 3.000 1.00 0.00 C ATOM 166 CG GLU A 12 -0.133 -0.582 1.780 1.00 0.00 C ATOM 167 CD GLU A 12 0.687 -0.292 0.511 1.00 0.00 C ATOM 168 OE1 GLU A 12 1.446 0.706 0.484 1.00 0.00 O ATOM 169 OE2 GLU A 12 0.585 -1.076 -0.462 1.00 0.00 O ATOM 0 H GLU A 12 -1.474 -0.838 4.106 1.00 0.00 H new ATOM 0 HA GLU A 12 0.131 -2.880 3.330 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.832 0.085 3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.773 -1.065 2.655 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.767 -1.453 1.611 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -0.795 0.260 1.984 1.00 0.00 H new ATOM 174 N ASN A 13 2.220 -3.243 4.670 1.00 0.00 N ATOM 175 CA ASN A 13 3.306 -3.687 5.556 1.00 0.00 C ATOM 176 C ASN A 13 4.496 -2.701 5.623 1.00 0.00 C ATOM 177 O ASN A 13 5.299 -2.756 6.557 1.00 0.00 O ATOM 178 CB ASN A 13 3.758 -5.097 5.132 1.00 0.00 C ATOM 179 CG ASN A 13 4.392 -5.139 3.742 1.00 0.00 C ATOM 180 OD1 ASN A 13 5.572 -4.858 3.569 1.00 0.00 O ATOM 181 ND2 ASN A 13 3.631 -5.472 2.711 1.00 0.00 N ATOM 0 H ASN A 13 2.181 -3.761 3.792 1.00 0.00 H new ATOM 0 HA ASN A 13 2.912 -3.716 6.572 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.474 -5.476 5.861 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.899 -5.767 5.152 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.027 -5.495 1.771 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.649 -5.706 2.856 1.00 0.00 H new ATOM 187 N SER A 14 4.619 -1.791 4.655 1.00 0.00 N ATOM 188 CA SER A 14 5.667 -0.758 4.599 1.00 0.00 C ATOM 189 C SER A 14 5.463 0.365 5.645 1.00 0.00 C ATOM 190 O SER A 14 4.318 0.657 6.012 1.00 0.00 O ATOM 191 CB SER A 14 5.684 -0.112 3.201 1.00 0.00 C ATOM 192 OG SER A 14 5.826 -1.090 2.174 1.00 0.00 O ATOM 0 H SER A 14 3.977 -1.747 3.864 1.00 0.00 H new ATOM 0 HA SER A 14 6.609 -1.260 4.819 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.761 0.448 3.047 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.504 0.603 3.140 1.00 0.00 H new ATOM 0 HG SER A 14 5.831 -0.648 1.300 1.00 0.00 H new ATOM 197 N PRO A 15 6.540 1.059 6.076 1.00 0.00 N ATOM 198 CA PRO A 15 6.445 2.276 6.889 1.00 0.00 C ATOM 199 C PRO A 15 6.028 3.511 6.068 1.00 0.00 C ATOM 200 O PRO A 15 5.670 4.532 6.657 1.00 0.00 O ATOM 201 CB PRO A 15 7.843 2.461 7.483 1.00 0.00 C ATOM 202 CG PRO A 15 8.765 1.865 6.422 1.00 0.00 C ATOM 203 CD PRO A 15 7.942 0.704 5.867 1.00 0.00 C ATOM 0 HA PRO A 15 5.673 2.175 7.652 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.066 3.513 7.663 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.944 1.945 8.438 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.012 2.591 5.648 1.00 0.00 H new ATOM 0 HG3 PRO A 15 9.707 1.524 6.851 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.151 0.551 4.808 1.00 0.00 H new ATOM 0 HD3 PRO A 15 8.188 -0.227 6.378 1.00 0.00 H new ATOM 208 N LEU A 16 6.113 3.434 4.724 1.00 0.00 N ATOM 209 CA LEU A 16 5.663 4.404 3.700 1.00 0.00 C ATOM 210 C LEU A 16 6.148 5.855 3.878 1.00 0.00 C ATOM 211 O LEU A 16 5.569 6.820 3.386 1.00 0.00 O ATOM 212 CB LEU A 16 4.155 4.277 3.476 1.00 0.00 C ATOM 213 CG LEU A 16 3.253 4.882 4.572 1.00 0.00 C ATOM 214 CD1 LEU A 16 2.238 5.875 3.989 1.00 0.00 C ATOM 215 CD2 LEU A 16 2.498 3.798 5.356 1.00 0.00 C ATOM 0 H LEU A 16 6.537 2.616 4.286 1.00 0.00 H new ATOM 0 HA LEU A 16 6.174 4.120 2.780 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.908 4.753 2.527 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.911 3.219 3.376 1.00 0.00 H new ATOM 0 HG LEU A 16 3.920 5.411 5.253 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.622 6.279 4.792 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.768 6.689 3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.602 5.363 3.266 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.875 4.267 6.117 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.869 3.227 4.673 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.214 3.130 5.834 1.00 0.00 H new ATOM 226 N ASN A 17 7.213 5.951 4.659 1.00 0.00 N ATOM 227 CA ASN A 17 7.883 7.152 5.174 1.00 0.00 C ATOM 228 C ASN A 17 6.920 8.150 5.863 1.00 0.00 C ATOM 229 O ASN A 17 7.074 9.368 5.746 1.00 0.00 O ATOM 230 CB ASN A 17 8.855 7.746 4.131 1.00 0.00 C ATOM 231 CG ASN A 17 8.217 8.245 2.833 1.00 0.00 C ATOM 232 OD1 ASN A 17 7.696 9.352 2.747 1.00 0.00 O ATOM 233 ND2 ASN A 17 8.275 7.460 1.768 1.00 0.00 N ATOM 0 H ASN A 17 7.683 5.107 4.986 1.00 0.00 H new ATOM 0 HA ASN A 17 8.523 6.851 6.003 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.390 8.576 4.593 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.597 6.988 3.881 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.887 7.777 0.879 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.708 6.539 1.836 1.00 0.00 H new ATOM 239 N VAL A 18 5.922 7.629 6.599 1.00 0.00 N ATOM 240 CA VAL A 18 4.914 8.449 7.313 1.00 0.00 C ATOM 241 C VAL A 18 5.506 9.258 8.490 1.00 0.00 C ATOM 242 O VAL A 18 4.973 10.317 8.821 1.00 0.00 O ATOM 243 CB VAL A 18 3.711 7.584 7.768 1.00 0.00 C ATOM 244 CG1 VAL A 18 4.019 6.676 8.971 1.00 0.00 C ATOM 245 CG2 VAL A 18 2.466 8.434 8.064 1.00 0.00 C ATOM 0 H VAL A 18 5.787 6.625 6.719 1.00 0.00 H new ATOM 0 HA VAL A 18 4.555 9.186 6.595 1.00 0.00 H new ATOM 0 HB VAL A 18 3.504 6.934 6.918 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.130 6.102 9.231 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.829 5.993 8.714 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.317 7.288 9.822 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.649 7.785 8.379 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.692 9.145 8.858 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.173 8.976 7.165 1.00 0.00 H new ATOM 255 N SER A 19 6.609 8.776 9.090 1.00 0.00 N ATOM 256 CA SER A 19 7.388 9.421 10.174 1.00 0.00 C ATOM 257 C SER A 19 6.580 9.607 11.471 1.00 0.00 C ATOM 258 O SER A 19 6.396 8.599 12.191 1.00 0.00 O ATOM 259 CB SER A 19 8.035 10.731 9.700 1.00 0.00 C ATOM 260 OG SER A 19 8.957 10.450 8.654 1.00 0.00 O ATOM 261 OXT SER A 19 6.152 10.740 11.795 1.00 0.00 O ATOM 0 H SER A 19 7.007 7.876 8.820 1.00 0.00 H new ATOM 0 HA SER A 19 8.193 8.731 10.426 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.269 11.422 9.349 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.547 11.218 10.530 1.00 0.00 H new ATOM 0 HG SER A 19 9.370 11.285 8.349 1.00 0.00 H new