USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 65 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 1 TRP N :NH3+ 149:sc= 0.0621 (180deg=0.00127) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -0.835 -5.964 -1.681 1.00 0.00 N ATOM 2 CA TRP A 1 -0.462 -4.793 -0.861 1.00 0.00 C ATOM 3 C TRP A 1 -1.285 -4.757 0.446 1.00 0.00 C ATOM 4 O TRP A 1 -2.380 -5.319 0.547 1.00 0.00 O ATOM 5 CB TRP A 1 -0.644 -3.498 -1.678 1.00 0.00 C ATOM 6 CG TRP A 1 0.300 -3.319 -2.865 1.00 0.00 C ATOM 7 CD1 TRP A 1 1.641 -3.727 -2.937 1.00 0.00 C ATOM 8 CD2 TRP A 1 0.069 -2.598 -4.011 1.00 0.00 C ATOM 9 NE1 TRP A 1 2.246 -3.281 -4.127 1.00 0.00 N ATOM 10 CE2 TRP A 1 1.241 -2.564 -4.754 1.00 0.00 C ATOM 11 CE3 TRP A 1 -1.049 -1.890 -4.412 1.00 0.00 C ATOM 12 CZ2 TRP A 1 1.321 -1.796 -5.898 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -0.975 -1.158 -5.576 1.00 0.00 C ATOM 14 CH2 TRP A 1 0.203 -1.101 -6.301 1.00 0.00 C ATOM 0 H1 TRP A 1 -0.719 -5.734 -2.688 1.00 0.00 H new ATOM 0 H2 TRP A 1 -0.222 -6.768 -1.437 1.00 0.00 H new ATOM 0 H3 TRP A 1 -1.827 -6.216 -1.496 1.00 0.00 H new ATOM 0 HA TRP A 1 0.589 -4.875 -0.583 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -1.669 -3.465 -2.046 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -0.518 -2.648 -1.007 1.00 0.00 H new ATOM 0 HD1 TRP A 1 2.143 -4.308 -2.178 1.00 0.00 H new ATOM 0 HE1 TRP A 1 3.199 -3.447 -4.451 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -1.957 -1.911 -3.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 2.239 -1.742 -6.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -1.845 -0.623 -5.927 1.00 0.00 H new ATOM 0 HH2 TRP A 1 0.246 -0.501 -7.198 1.00 0.00 H new ATOM 27 N ASN A 2 -0.712 -4.103 1.463 1.00 0.00 N ATOM 28 CA ASN A 2 -1.328 -4.047 2.806 1.00 0.00 C ATOM 29 C ASN A 2 -1.793 -2.589 3.085 1.00 0.00 C ATOM 30 O ASN A 2 -0.936 -1.707 3.132 1.00 0.00 O ATOM 31 CB ASN A 2 -0.240 -4.514 3.803 1.00 0.00 C ATOM 32 CG ASN A 2 -0.726 -4.657 5.251 1.00 0.00 C ATOM 33 OD1 ASN A 2 -1.829 -5.128 5.525 1.00 0.00 O ATOM 34 ND2 ASN A 2 0.121 -4.297 6.201 1.00 0.00 N ATOM 0 H ASN A 2 0.175 -3.605 1.388 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.206 -4.687 2.897 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.154 -5.474 3.469 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.587 -3.804 3.779 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.136 -4.408 7.182 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.031 -3.908 5.953 1.00 0.00 H new ATOM 41 N PRO A 3 -3.103 -2.282 3.263 1.00 0.00 N ATOM 42 CA PRO A 3 -3.611 -0.899 3.488 1.00 0.00 C ATOM 43 C PRO A 3 -2.849 0.093 4.398 1.00 0.00 C ATOM 44 O PRO A 3 -2.737 1.271 4.052 1.00 0.00 O ATOM 45 CB PRO A 3 -5.014 -1.209 4.027 1.00 0.00 C ATOM 46 CG PRO A 3 -5.438 -2.394 3.164 1.00 0.00 C ATOM 47 CD PRO A 3 -4.189 -3.276 3.180 1.00 0.00 C ATOM 0 HA PRO A 3 -3.516 -0.327 2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.996 -1.463 5.087 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.690 -0.361 3.914 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.304 -2.909 3.579 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -5.704 -2.086 2.153 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -4.183 -3.957 4.031 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -4.112 -3.888 2.281 1.00 0.00 H new ATOM 55 N ALA A 4 -2.313 -0.363 5.533 1.00 0.00 N ATOM 56 CA ALA A 4 -1.500 0.527 6.404 1.00 0.00 C ATOM 57 C ALA A 4 -0.072 0.845 5.877 1.00 0.00 C ATOM 58 O ALA A 4 0.549 1.813 6.321 1.00 0.00 O ATOM 59 CB ALA A 4 -1.397 -0.100 7.802 1.00 0.00 C ATOM 0 H ALA A 4 -2.416 -1.318 5.875 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.023 1.483 6.421 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.802 0.546 8.448 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.396 -0.215 8.224 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.920 -1.077 7.728 1.00 0.00 H new ATOM 65 N ASP A 5 0.457 0.014 4.972 1.00 0.00 N ATOM 66 CA ASP A 5 1.850 0.152 4.481 1.00 0.00 C ATOM 67 C ASP A 5 1.918 0.761 3.056 1.00 0.00 C ATOM 68 O ASP A 5 2.448 0.168 2.111 1.00 0.00 O ATOM 69 CB ASP A 5 2.393 -1.283 4.471 1.00 0.00 C ATOM 70 CG ASP A 5 3.917 -1.414 4.363 1.00 0.00 C ATOM 71 OD1 ASP A 5 4.647 -0.472 4.748 1.00 0.00 O ATOM 72 OD2 ASP A 5 4.391 -2.487 3.932 1.00 0.00 O ATOM 0 H ASP A 5 -0.053 -0.766 4.558 1.00 0.00 H new ATOM 0 HA ASP A 5 2.426 0.828 5.113 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.067 -1.782 5.384 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.940 -1.818 3.636 1.00 0.00 H new ATOM 77 N TYR A 6 1.323 1.940 2.913 1.00 0.00 N ATOM 78 CA TYR A 6 1.196 2.608 1.594 1.00 0.00 C ATOM 79 C TYR A 6 2.037 3.907 1.537 1.00 0.00 C ATOM 80 O TYR A 6 2.607 4.379 2.524 1.00 0.00 O ATOM 81 CB TYR A 6 -0.306 2.899 1.310 1.00 0.00 C ATOM 82 CG TYR A 6 -1.114 1.769 0.648 1.00 0.00 C ATOM 83 CD1 TYR A 6 -0.855 0.437 0.884 1.00 0.00 C ATOM 84 CD2 TYR A 6 -2.131 2.108 -0.214 1.00 0.00 C ATOM 85 CE1 TYR A 6 -1.611 -0.533 0.279 1.00 0.00 C ATOM 86 CE2 TYR A 6 -2.874 1.136 -0.837 1.00 0.00 C ATOM 87 CZ TYR A 6 -2.614 -0.188 -0.586 1.00 0.00 C ATOM 88 OH TYR A 6 -3.358 -1.160 -1.204 1.00 0.00 O ATOM 0 H TYR A 6 0.916 2.465 3.687 1.00 0.00 H new ATOM 0 HA TYR A 6 1.584 1.944 0.822 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.788 3.154 2.254 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.367 3.781 0.672 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.052 0.155 1.549 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.347 3.149 -0.403 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.414 -1.575 0.486 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.661 1.413 -1.523 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.028 -0.740 -1.784 1.00 0.00 H new ATOM 98 N GLY A 7 2.111 4.464 0.325 1.00 0.00 N ATOM 99 CA GLY A 7 2.864 5.704 0.077 1.00 0.00 C ATOM 100 C GLY A 7 3.033 5.843 -1.439 1.00 0.00 C ATOM 101 O GLY A 7 2.081 6.174 -2.150 1.00 0.00 O ATOM 0 H GLY A 7 1.659 4.077 -0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.332 6.564 0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.836 5.668 0.570 1.00 0.00 H new ATOM 105 N GLY A 8 4.207 5.441 -1.942 1.00 0.00 N ATOM 106 CA GLY A 8 4.384 5.245 -3.403 1.00 0.00 C ATOM 107 C GLY A 8 3.550 4.069 -3.964 1.00 0.00 C ATOM 108 O GLY A 8 2.946 4.177 -5.033 1.00 0.00 O ATOM 0 H GLY A 8 5.037 5.246 -1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.104 6.161 -3.923 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.439 5.068 -3.614 1.00 0.00 H new ATOM 112 N ILE A 9 3.403 3.014 -3.150 1.00 0.00 N ATOM 113 CA ILE A 9 2.369 1.977 -3.370 1.00 0.00 C ATOM 114 C ILE A 9 1.001 2.665 -3.179 1.00 0.00 C ATOM 115 O ILE A 9 0.753 3.314 -2.159 1.00 0.00 O ATOM 116 CB ILE A 9 2.578 0.843 -2.327 1.00 0.00 C ATOM 117 CG1 ILE A 9 3.839 0.025 -2.682 1.00 0.00 C ATOM 118 CG2 ILE A 9 1.361 -0.086 -2.237 1.00 0.00 C ATOM 119 CD1 ILE A 9 4.322 -0.876 -1.546 1.00 0.00 C ATOM 0 H ILE A 9 3.986 2.851 -2.329 1.00 0.00 H new ATOM 0 HA ILE A 9 2.426 1.537 -4.366 1.00 0.00 H new ATOM 0 HB ILE A 9 2.707 1.313 -1.352 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.629 -0.589 -3.558 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.641 0.710 -2.958 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.551 -0.863 -1.497 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.484 0.490 -1.942 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.182 -0.546 -3.209 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.211 -1.420 -1.866 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.564 -0.266 -0.676 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.537 -1.585 -1.285 1.00 0.00 H new ATOM 131 N ALA A 10 0.145 2.578 -4.197 1.00 0.00 N ATOM 132 CA ALA A 10 -1.105 3.344 -4.174 1.00 0.00 C ATOM 133 C ALA A 10 -2.162 2.605 -4.997 1.00 0.00 C ATOM 134 O ALA A 10 -1.986 2.448 -6.244 1.00 0.00 O ATOM 135 CB ALA A 10 -0.807 4.732 -4.772 1.00 0.00 C ATOM 136 OXT ALA A 10 -3.208 2.153 -4.436 1.00 0.00 O ATOM 0 H ALA A 10 0.285 2.002 -5.027 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.487 3.456 -3.160 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.717 5.332 -4.771 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.044 5.230 -4.174 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.449 4.618 -5.795 1.00 0.00 H new TER 142 ALA A 10