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+ 156:sc= 0.0557 (180deg=-0.0447) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 0.158 -5.942 -1.276 1.00 0.00 N ATOM 2 CA TRP A 1 -0.403 -4.574 -1.286 1.00 0.00 C ATOM 3 C TRP A 1 -1.389 -4.462 -0.100 1.00 0.00 C ATOM 4 O TRP A 1 -2.549 -4.870 -0.187 1.00 0.00 O ATOM 5 CB TRP A 1 -1.061 -4.265 -2.657 1.00 0.00 C ATOM 6 CG TRP A 1 -0.080 -3.882 -3.780 1.00 0.00 C ATOM 7 CD1 TRP A 1 1.195 -4.429 -4.038 1.00 0.00 C ATOM 8 CD2 TRP A 1 -0.238 -2.879 -4.718 1.00 0.00 C ATOM 9 NE1 TRP A 1 1.826 -3.776 -5.115 1.00 0.00 N ATOM 10 CE2 TRP A 1 0.910 -2.810 -5.496 1.00 0.00 C ATOM 11 CE3 TRP A 1 -1.281 -1.986 -4.914 1.00 0.00 C ATOM 12 CZ2 TRP A 1 1.050 -1.827 -6.458 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -1.149 -1.034 -5.901 1.00 0.00 C ATOM 14 CH2 TRP A 1 0.009 -0.948 -6.653 1.00 0.00 C ATOM 0 H1 TRP A 1 0.484 -6.191 -2.232 1.00 0.00 H new ATOM 0 H2 TRP A 1 0.960 -5.983 -0.615 1.00 0.00 H new ATOM 0 H3 TRP A 1 -0.575 -6.615 -0.974 1.00 0.00 H new ATOM 0 HA TRP A 1 0.379 -3.825 -1.160 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -1.630 -5.139 -2.975 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -1.774 -3.451 -2.525 1.00 0.00 H new ATOM 0 HD1 TRP A 1 1.632 -5.245 -3.481 1.00 0.00 H new ATOM 0 HE1 TRP A 1 2.742 -3.969 -5.519 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -2.174 -2.036 -4.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 1.955 -1.751 -7.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -1.960 -0.346 -6.090 1.00 0.00 H new ATOM 0 HH2 TRP A 1 0.098 -0.178 -7.406 1.00 0.00 H new ATOM 27 N ASN A 2 -0.885 -3.935 1.027 1.00 0.00 N ATOM 28 CA ASN A 2 -1.672 -3.846 2.282 1.00 0.00 C ATOM 29 C ASN A 2 -1.982 -2.353 2.609 1.00 0.00 C ATOM 30 O ASN A 2 -1.059 -1.539 2.549 1.00 0.00 O ATOM 31 CB ASN A 2 -0.808 -4.495 3.392 1.00 0.00 C ATOM 32 CG ASN A 2 -1.521 -4.639 4.744 1.00 0.00 C ATOM 33 OD1 ASN A 2 -2.531 -5.331 4.868 1.00 0.00 O ATOM 34 ND2 ASN A 2 -0.983 -4.026 5.786 1.00 0.00 N ATOM 0 H ASN A 2 0.062 -3.563 1.102 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.629 -4.361 2.195 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.487 -5.481 3.057 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.093 -3.897 3.531 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.406 -4.123 6.709 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.146 -3.456 5.666 1.00 0.00 H new ATOM 41 N PRO A 3 -3.221 -1.942 2.985 1.00 0.00 N ATOM 42 CA PRO A 3 -3.549 -0.526 3.302 1.00 0.00 C ATOM 43 C PRO A 3 -2.613 0.294 4.224 1.00 0.00 C ATOM 44 O PRO A 3 -2.347 1.465 3.946 1.00 0.00 O ATOM 45 CB PRO A 3 -4.961 -0.659 3.888 1.00 0.00 C ATOM 46 CG PRO A 3 -5.559 -1.830 3.114 1.00 0.00 C ATOM 47 CD PRO A 3 -4.400 -2.826 3.032 1.00 0.00 C ATOM 0 HA PRO A 3 -3.436 0.075 2.400 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.934 -0.858 4.959 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.541 0.253 3.748 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.420 -2.256 3.630 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -5.899 -1.526 2.124 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -4.374 -3.491 3.896 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -4.469 -3.457 2.146 1.00 0.00 H new ATOM 55 N ALA A 4 -2.099 -0.316 5.298 1.00 0.00 N ATOM 56 CA ALA A 4 -1.143 0.380 6.203 1.00 0.00 C ATOM 57 C ALA A 4 0.240 0.719 5.574 1.00 0.00 C ATOM 58 O ALA A 4 0.853 1.729 5.925 1.00 0.00 O ATOM 59 CB ALA A 4 -0.965 -0.463 7.473 1.00 0.00 C ATOM 0 H ALA A 4 -2.317 -1.275 5.569 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.584 1.351 6.427 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.267 0.035 8.146 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.928 -0.579 7.971 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.574 -1.445 7.206 1.00 0.00 H new ATOM 65 N ASP A 5 0.704 -0.100 4.624 1.00 0.00 N ATOM 66 CA ASP A 5 1.975 0.156 3.892 1.00 0.00 C ATOM 67 C ASP A 5 1.962 1.370 2.911 1.00 0.00 C ATOM 68 O ASP A 5 3.018 1.749 2.398 1.00 0.00 O ATOM 69 CB ASP A 5 2.243 -1.132 3.073 1.00 0.00 C ATOM 70 CG ASP A 5 3.604 -1.200 2.372 1.00 0.00 C ATOM 71 OD1 ASP A 5 4.623 -1.464 3.047 1.00 0.00 O ATOM 72 OD2 ASP A 5 3.652 -1.012 1.136 1.00 0.00 O ATOM 0 H ASP A 5 0.225 -0.953 4.334 1.00 0.00 H new ATOM 0 HA ASP A 5 2.738 0.406 4.629 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.155 -1.990 3.740 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.461 -1.231 2.320 1.00 0.00 H new ATOM 77 N TYR A 6 0.781 1.879 2.538 1.00 0.00 N ATOM 78 CA TYR A 6 0.658 2.781 1.369 1.00 0.00 C ATOM 79 C TYR A 6 1.408 4.137 1.478 1.00 0.00 C ATOM 80 O TYR A 6 1.319 4.874 2.462 1.00 0.00 O ATOM 81 CB TYR A 6 -0.839 3.007 1.047 1.00 0.00 C ATOM 82 CG TYR A 6 -1.645 1.821 0.472 1.00 0.00 C ATOM 83 CD1 TYR A 6 -1.106 0.572 0.207 1.00 0.00 C ATOM 84 CD2 TYR A 6 -2.970 2.054 0.177 1.00 0.00 C ATOM 85 CE1 TYR A 6 -1.888 -0.408 -0.357 1.00 0.00 C ATOM 86 CE2 TYR A 6 -3.747 1.071 -0.384 1.00 0.00 C ATOM 87 CZ TYR A 6 -3.202 -0.160 -0.653 1.00 0.00 C ATOM 88 OH TYR A 6 -3.977 -1.143 -1.214 1.00 0.00 O ATOM 0 H TYR A 6 -0.099 1.689 3.018 1.00 0.00 H new ATOM 0 HA TYR A 6 1.162 2.266 0.551 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.332 3.333 1.963 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.907 3.832 0.338 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.072 0.369 0.443 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.402 3.021 0.389 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.464 -1.379 -0.568 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.784 1.266 -0.613 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.884 -0.802 -1.359 1.00 0.00 H new ATOM 98 N GLY A 7 2.119 4.437 0.387 1.00 0.00 N ATOM 99 CA GLY A 7 2.885 5.688 0.235 1.00 0.00 C ATOM 100 C GLY A 7 3.330 5.749 -1.237 1.00 0.00 C ATOM 101 O GLY A 7 2.674 6.382 -2.067 1.00 0.00 O ATOM 0 H GLY A 7 2.183 3.819 -0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.272 6.552 0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.747 5.699 0.902 1.00 0.00 H new ATOM 105 N GLY A 8 4.353 4.952 -1.577 1.00 0.00 N ATOM 106 CA GLY A 8 4.679 4.679 -2.996 1.00 0.00 C ATOM 107 C GLY A 8 3.667 3.710 -3.648 1.00 0.00 C ATOM 108 O GLY A 8 3.020 4.045 -4.642 1.00 0.00 O ATOM 0 H GLY A 8 4.964 4.488 -0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.692 5.617 -3.552 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.681 4.255 -3.062 1.00 0.00 H new ATOM 112 N ILE A 9 3.474 2.546 -3.015 1.00 0.00 N ATOM 113 CA ILE A 9 2.381 1.606 -3.388 1.00 0.00 C ATOM 114 C ILE A 9 1.034 2.264 -2.979 1.00 0.00 C ATOM 115 O ILE A 9 0.870 2.727 -1.849 1.00 0.00 O ATOM 116 CB ILE A 9 2.643 0.242 -2.670 1.00 0.00 C ATOM 117 CG1 ILE A 9 3.804 -0.521 -3.356 1.00 0.00 C ATOM 118 CG2 ILE A 9 1.392 -0.647 -2.586 1.00 0.00 C ATOM 119 CD1 ILE A 9 4.319 -1.726 -2.559 1.00 0.00 C ATOM 0 H ILE A 9 4.054 2.222 -2.241 1.00 0.00 H new ATOM 0 HA ILE A 9 2.343 1.405 -4.459 1.00 0.00 H new ATOM 0 HB ILE A 9 2.924 0.482 -1.645 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.471 -0.863 -4.336 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.630 0.170 -3.523 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.641 -1.578 -2.077 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.612 -0.126 -2.030 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.034 -0.868 -3.592 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.130 -2.205 -3.107 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.685 -1.391 -1.589 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.508 -2.440 -2.414 1.00 0.00 H new ATOM 131 N ALA A 10 0.079 2.321 -3.915 1.00 0.00 N ATOM 132 CA ALA A 10 -1.222 2.959 -3.640 1.00 0.00 C ATOM 133 C ALA A 10 -2.305 2.180 -4.390 1.00 0.00 C ATOM 134 O ALA A 10 -3.059 1.402 -3.727 1.00 0.00 O ATOM 135 CB ALA A 10 -1.184 4.432 -4.077 1.00 0.00 C ATOM 136 OXT ALA A 10 -2.447 2.308 -5.645 1.00 0.00 O ATOM 0 H ALA A 10 0.176 1.941 -4.856 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.443 2.940 -2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.148 4.898 -3.871 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.403 4.955 -3.525 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.974 4.489 -5.145 1.00 0.00 H new