USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 4 ASN : amide:sc= 1.2 X(o=2.2,f=2) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 1.03 USER MOD Set 2.1: A 2 THR OG1 : rot 37:sc= 0.376 USER MOD Set 2.2: A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -158:sc= 1.24 (180deg=0.952) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.275 2.609 -1.783 1.00 0.00 N ATOM 2 CA LYS A 1 -7.957 2.058 -2.178 1.00 0.00 C ATOM 3 C LYS A 1 -6.871 3.079 -1.852 1.00 0.00 C ATOM 4 O LYS A 1 -7.025 4.237 -2.224 1.00 0.00 O ATOM 5 CB LYS A 1 -7.904 1.745 -3.687 1.00 0.00 C ATOM 6 CG LYS A 1 -8.721 0.543 -4.180 1.00 0.00 C ATOM 7 CD LYS A 1 -8.198 -0.829 -3.717 1.00 0.00 C ATOM 8 CE LYS A 1 -8.930 -1.299 -2.460 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.866 -2.765 -2.279 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.020 1.918 -2.003 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.277 2.807 -0.762 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.454 3.489 -2.307 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.799 1.131 -1.627 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.242 2.629 -4.228 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.862 1.582 -3.962 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.750 0.657 -3.839 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.742 0.559 -5.270 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.331 -1.560 -4.514 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.128 -0.766 -3.517 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.497 -0.810 -1.588 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.973 -0.989 -2.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.648 -3.074 -1.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.945 -3.233 -3.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.960 -3.021 -1.838 1.00 0.00 H new ATOM 25 N THR A 2 -5.793 2.658 -1.187 1.00 0.00 N ATOM 26 CA THR A 2 -4.628 3.495 -0.845 1.00 0.00 C ATOM 27 C THR A 2 -3.338 2.806 -1.285 1.00 0.00 C ATOM 28 O THR A 2 -3.043 1.710 -0.810 1.00 0.00 O ATOM 29 CB THR A 2 -4.564 3.775 0.666 1.00 0.00 C ATOM 30 OG1 THR A 2 -4.627 2.565 1.387 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.698 4.690 1.129 1.00 0.00 C ATOM 0 H THR A 2 -5.698 1.697 -0.859 1.00 0.00 H new ATOM 0 HA THR A 2 -4.737 4.444 -1.370 1.00 0.00 H new ATOM 0 HB THR A 2 -3.617 4.280 0.858 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.128 1.872 0.907 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.613 4.860 2.202 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.634 5.643 0.604 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.657 4.220 0.911 1.00 0.00 H new ATOM 39 N TRP A 3 -2.586 3.401 -2.215 1.00 0.00 N ATOM 40 CA TRP A 3 -1.291 2.868 -2.644 1.00 0.00 C ATOM 41 C TRP A 3 -0.234 3.077 -1.553 1.00 0.00 C ATOM 42 O TRP A 3 -0.215 4.126 -0.910 1.00 0.00 O ATOM 43 CB TRP A 3 -0.863 3.558 -3.944 1.00 0.00 C ATOM 44 CG TRP A 3 0.459 3.113 -4.487 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.576 3.870 -4.543 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.821 1.825 -5.072 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.607 3.138 -5.100 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.192 1.875 -5.462 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.123 0.628 -5.331 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.834 0.796 -6.088 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.751 -0.457 -5.971 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.103 -0.375 -6.349 1.00 0.00 C ATOM 0 H TRP A 3 -2.857 4.262 -2.690 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.386 1.797 -2.820 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.628 3.382 -4.700 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.825 4.634 -3.772 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.652 4.893 -4.204 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.556 3.489 -5.227 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.912 0.542 -5.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.876 0.865 -6.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.191 -1.358 -6.173 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.579 -1.211 -6.839 1.00 0.00 H new ATOM 63 N ASN A 4 0.671 2.106 -1.381 1.00 0.00 N ATOM 64 CA ASN A 4 1.763 2.172 -0.414 1.00 0.00 C ATOM 65 C ASN A 4 3.135 2.092 -1.120 1.00 0.00 C ATOM 66 O ASN A 4 3.669 0.988 -1.281 1.00 0.00 O ATOM 67 CB ASN A 4 1.553 1.082 0.650 1.00 0.00 C ATOM 68 CG ASN A 4 2.482 1.304 1.833 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.444 2.333 2.486 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.365 0.379 2.136 1.00 0.00 N ATOM 0 H ASN A 4 0.661 1.240 -1.920 1.00 0.00 H new ATOM 0 HA ASN A 4 1.759 3.135 0.097 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.517 1.091 0.988 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.738 0.100 0.214 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.011 0.525 2.912 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.404 -0.485 1.595 1.00 0.00 H new ATOM 77 N PRO A 5 3.728 3.235 -1.538 1.00 0.00 N ATOM 78 CA PRO A 5 5.019 3.284 -2.235 1.00 0.00 C ATOM 79 C PRO A 5 6.161 2.553 -1.518 1.00 0.00 C ATOM 80 O PRO A 5 7.035 1.999 -2.175 1.00 0.00 O ATOM 81 CB PRO A 5 5.362 4.771 -2.391 1.00 0.00 C ATOM 82 CG PRO A 5 4.016 5.481 -2.314 1.00 0.00 C ATOM 83 CD PRO A 5 3.186 4.582 -1.399 1.00 0.00 C ATOM 0 HA PRO A 5 4.919 2.763 -3.187 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.035 5.108 -1.603 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.860 4.966 -3.340 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.116 6.486 -1.905 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.559 5.582 -3.299 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.247 4.920 -0.364 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.133 4.608 -1.681 1.00 0.00 H new ATOM 91 N ALA A 6 6.134 2.523 -0.179 1.00 0.00 N ATOM 92 CA ALA A 6 7.116 1.839 0.661 1.00 0.00 C ATOM 93 C ALA A 6 7.163 0.311 0.465 1.00 0.00 C ATOM 94 O ALA A 6 8.189 -0.297 0.763 1.00 0.00 O ATOM 95 CB ALA A 6 6.806 2.185 2.122 1.00 0.00 C ATOM 0 H ALA A 6 5.405 2.989 0.362 1.00 0.00 H new ATOM 0 HA ALA A 6 8.105 2.189 0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.524 1.688 2.774 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.874 3.264 2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.799 1.850 2.369 1.00 0.00 H new ATOM 101 N THR A 7 6.084 -0.311 -0.035 1.00 0.00 N ATOM 102 CA THR A 7 6.021 -1.763 -0.300 1.00 0.00 C ATOM 103 C THR A 7 5.651 -2.110 -1.740 1.00 0.00 C ATOM 104 O THR A 7 5.967 -3.209 -2.184 1.00 0.00 O ATOM 105 CB THR A 7 5.029 -2.475 0.635 1.00 0.00 C ATOM 106 OG1 THR A 7 3.743 -1.893 0.545 1.00 0.00 O ATOM 107 CG2 THR A 7 5.467 -2.454 2.099 1.00 0.00 C ATOM 0 H THR A 7 5.222 0.181 -0.270 1.00 0.00 H new ATOM 0 HA THR A 7 7.036 -2.114 -0.113 1.00 0.00 H new ATOM 0 HB THR A 7 5.003 -3.512 0.301 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.129 -2.363 1.147 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.726 -2.972 2.708 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.431 -2.953 2.198 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.557 -1.422 2.437 1.00 0.00 H new ATOM 115 N GLY A 8 4.970 -1.214 -2.465 1.00 0.00 N ATOM 116 CA GLY A 8 4.555 -1.443 -3.847 1.00 0.00 C ATOM 117 C GLY A 8 3.252 -2.237 -3.975 1.00 0.00 C ATOM 118 O GLY A 8 3.150 -3.096 -4.848 1.00 0.00 O ATOM 0 H GLY A 8 4.691 -0.303 -2.102 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.434 -0.481 -4.345 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.348 -1.976 -4.372 1.00 0.00 H new ATOM 122 N LYS A 9 2.254 -1.958 -3.121 1.00 0.00 N ATOM 123 CA LYS A 9 0.909 -2.547 -3.220 1.00 0.00 C ATOM 124 C LYS A 9 -0.194 -1.564 -2.824 1.00 0.00 C ATOM 125 O LYS A 9 0.054 -0.566 -2.147 1.00 0.00 O ATOM 126 CB LYS A 9 0.824 -3.863 -2.421 1.00 0.00 C ATOM 127 CG LYS A 9 1.127 -3.758 -0.911 1.00 0.00 C ATOM 128 CD LYS A 9 -0.046 -4.160 0.002 1.00 0.00 C ATOM 129 CE LYS A 9 0.489 -4.807 1.287 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.589 -5.053 2.275 1.00 0.00 N ATOM 0 H LYS A 9 2.359 -1.313 -2.338 1.00 0.00 H new ATOM 0 HA LYS A 9 0.738 -2.783 -4.270 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.178 -4.275 -2.543 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.518 -4.578 -2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.985 -4.390 -0.680 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.416 -2.732 -0.681 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.644 -3.282 0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.702 -4.856 -0.520 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.978 -5.750 1.042 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.247 -4.161 1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.185 -5.491 3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.040 -4.151 2.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.299 -5.690 1.862 1.00 0.00 H new ATOM 144 N TRP A 10 -1.423 -1.881 -3.236 1.00 0.00 N ATOM 145 CA TRP A 10 -2.642 -1.206 -2.796 1.00 0.00 C ATOM 146 C TRP A 10 -3.138 -1.794 -1.468 1.00 0.00 C ATOM 147 O TRP A 10 -3.005 -2.989 -1.206 1.00 0.00 O ATOM 148 CB TRP A 10 -3.717 -1.324 -3.887 1.00 0.00 C ATOM 149 CG TRP A 10 -3.481 -0.461 -5.093 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.937 -0.854 -6.268 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.769 0.961 -5.248 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.845 0.232 -7.121 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.349 1.378 -6.544 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.340 1.941 -4.414 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.484 2.704 -6.985 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.509 3.270 -4.851 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.075 3.653 -6.133 1.00 0.00 C ATOM 0 H TRP A 10 -1.601 -2.633 -3.902 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.426 -0.151 -2.629 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.778 -2.364 -4.207 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.684 -1.066 -3.455 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.623 -1.860 -6.504 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.452 0.190 -8.061 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.655 1.668 -3.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.138 2.991 -7.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.973 3.996 -4.200 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.196 4.675 -6.462 1.00 0.00 H new ATOM 168 N THR A 11 -3.737 -0.937 -0.641 1.00 0.00 N ATOM 169 CA THR A 11 -4.422 -1.266 0.616 1.00 0.00 C ATOM 170 C THR A 11 -5.863 -0.736 0.596 1.00 0.00 C ATOM 171 O THR A 11 -6.274 -0.024 -0.332 1.00 0.00 O ATOM 172 CB THR A 11 -3.653 -0.737 1.856 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.356 -0.282 1.537 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.461 -1.830 2.907 1.00 0.00 C ATOM 0 H THR A 11 -3.760 0.063 -0.839 1.00 0.00 H new ATOM 0 HA THR A 11 -4.450 -2.352 0.699 1.00 0.00 H new ATOM 0 HB THR A 11 -4.266 0.082 2.233 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.914 0.042 2.349 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.919 -1.423 3.760 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.435 -2.194 3.236 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.892 -2.654 2.476 1.00 0.00 H new ATOM 182 N GLU A 12 -6.634 -1.105 1.619 1.00 0.00 N ATOM 183 CA GLU A 12 -8.013 -0.699 1.894 1.00 0.00 C ATOM 184 C GLU A 12 -8.206 -0.644 3.413 1.00 0.00 C ATOM 185 O GLU A 12 -8.940 0.263 3.855 1.00 0.00 O ATOM 186 CB GLU A 12 -8.976 -1.704 1.243 1.00 0.00 C ATOM 187 CG GLU A 12 -10.377 -1.123 1.001 1.00 0.00 C ATOM 188 CD GLU A 12 -11.316 -2.172 0.385 1.00 0.00 C ATOM 189 OE1 GLU A 12 -10.940 -2.711 -0.686 1.00 0.00 O ATOM 190 OE2 GLU A 12 -12.397 -2.416 0.958 1.00 0.00 O ATOM 191 OXT GLU A 12 -7.559 -1.483 4.084 1.00 0.00 O ATOM 0 H GLU A 12 -6.284 -1.745 2.332 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.221 0.286 1.476 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.558 -2.037 0.293 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.059 -2.584 1.880 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.794 -0.767 1.943 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -10.306 -0.261 0.338 1.00 0.00 H new TER 198 GLU A 12