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+ 160:sc= 0.262 (180deg=0.161) 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 0.649 -5.556 -1.233 1.00 0.00 N ATOM 2 CA TRP A 1 -0.409 -4.525 -1.209 1.00 0.00 C ATOM 3 C TRP A 1 -1.192 -4.685 0.102 1.00 0.00 C ATOM 4 O TRP A 1 -1.936 -5.651 0.295 1.00 0.00 O ATOM 5 CB TRP A 1 -1.352 -4.631 -2.427 1.00 0.00 C ATOM 6 CG TRP A 1 -0.720 -4.197 -3.751 1.00 0.00 C ATOM 7 CD1 TRP A 1 0.329 -4.851 -4.421 1.00 0.00 C ATOM 8 CD2 TRP A 1 -1.050 -3.114 -4.546 1.00 0.00 C ATOM 9 NE1 TRP A 1 0.676 -4.186 -5.608 1.00 0.00 N ATOM 10 CE2 TRP A 1 -0.203 -3.115 -5.657 1.00 0.00 C ATOM 11 CE3 TRP A 1 -2.021 -2.133 -4.394 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -0.318 -2.131 -6.624 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -2.130 -1.168 -5.371 1.00 0.00 C ATOM 14 CH2 TRP A 1 -1.290 -1.167 -6.470 1.00 0.00 C ATOM 0 H1 TRP A 1 0.968 -5.703 -2.212 1.00 0.00 H new ATOM 0 H2 TRP A 1 1.452 -5.243 -0.650 1.00 0.00 H new ATOM 0 H3 TRP A 1 0.273 -6.448 -0.854 1.00 0.00 H new ATOM 0 HA TRP A 1 0.050 -3.538 -1.264 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -1.691 -5.663 -2.521 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -2.236 -4.020 -2.242 1.00 0.00 H new ATOM 0 HD1 TRP A 1 0.808 -5.752 -4.067 1.00 0.00 H new ATOM 0 HE1 TRP A 1 1.405 -4.433 -6.278 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -2.673 -2.127 -3.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 0.340 -2.119 -7.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -2.883 -0.400 -5.277 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -1.398 -0.397 -7.220 1.00 0.00 H new ATOM 27 N ASN A 2 -1.004 -3.721 1.003 1.00 0.00 N ATOM 28 CA ASN A 2 -1.681 -3.725 2.314 1.00 0.00 C ATOM 29 C ASN A 2 -2.019 -2.250 2.658 1.00 0.00 C ATOM 30 O ASN A 2 -1.139 -1.398 2.508 1.00 0.00 O ATOM 31 CB ASN A 2 -0.744 -4.384 3.351 1.00 0.00 C ATOM 32 CG ASN A 2 -1.396 -4.621 4.719 1.00 0.00 C ATOM 33 OD1 ASN A 2 -2.410 -5.309 4.838 1.00 0.00 O ATOM 34 ND2 ASN A 2 -0.810 -4.088 5.777 1.00 0.00 N ATOM 0 H ASN A 2 -0.388 -2.922 0.855 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.607 -4.300 2.309 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.396 -5.338 2.956 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.135 -3.754 3.483 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.197 -4.245 6.708 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.030 -3.520 5.663 1.00 0.00 H new ATOM 41 N PRO A 3 -3.243 -1.881 3.108 1.00 0.00 N ATOM 42 CA PRO A 3 -3.613 -0.472 3.380 1.00 0.00 C ATOM 43 C PRO A 3 -2.673 0.384 4.257 1.00 0.00 C ATOM 44 O PRO A 3 -2.425 1.545 3.930 1.00 0.00 O ATOM 45 CB PRO A 3 -5.015 -0.613 3.988 1.00 0.00 C ATOM 46 CG PRO A 3 -5.570 -1.855 3.294 1.00 0.00 C ATOM 47 CD PRO A 3 -4.376 -2.807 3.282 1.00 0.00 C ATOM 0 HA PRO A 3 -3.548 0.105 2.458 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.974 -0.740 5.070 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.629 0.266 3.793 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.416 -2.276 3.837 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -5.918 -1.632 2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -4.299 -3.375 4.209 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -4.440 -3.530 2.469 1.00 0.00 H new ATOM 55 N ALA A 4 -2.116 -0.190 5.332 1.00 0.00 N ATOM 56 CA ALA A 4 -1.137 0.524 6.179 1.00 0.00 C ATOM 57 C ALA A 4 0.219 0.821 5.490 1.00 0.00 C ATOM 58 O ALA A 4 0.764 1.912 5.665 1.00 0.00 O ATOM 59 CB ALA A 4 -0.930 -0.291 7.460 1.00 0.00 C ATOM 0 H ALA A 4 -2.322 -1.141 5.639 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.553 1.508 6.396 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.210 0.217 8.102 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.880 -0.389 7.986 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.553 -1.281 7.204 1.00 0.00 H new ATOM 65 N ASP A 5 0.740 -0.109 4.674 1.00 0.00 N ATOM 66 CA ASP A 5 1.993 0.123 3.913 1.00 0.00 C ATOM 67 C ASP A 5 1.865 1.070 2.678 1.00 0.00 C ATOM 68 O ASP A 5 2.827 1.220 1.920 1.00 0.00 O ATOM 69 CB ASP A 5 2.522 -1.274 3.512 1.00 0.00 C ATOM 70 CG ASP A 5 3.987 -1.293 3.065 1.00 0.00 C ATOM 71 OD1 ASP A 5 4.882 -1.236 3.936 1.00 0.00 O ATOM 72 OD2 ASP A 5 4.250 -1.365 1.845 1.00 0.00 O ATOM 0 H ASP A 5 0.321 -1.026 4.520 1.00 0.00 H new ATOM 0 HA ASP A 5 2.690 0.663 4.554 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.405 -1.950 4.359 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.903 -1.665 2.704 1.00 0.00 H new ATOM 77 N TYR A 6 0.721 1.744 2.471 1.00 0.00 N ATOM 78 CA TYR A 6 0.543 2.647 1.313 1.00 0.00 C ATOM 79 C TYR A 6 1.350 3.956 1.463 1.00 0.00 C ATOM 80 O TYR A 6 1.289 4.659 2.474 1.00 0.00 O ATOM 81 CB TYR A 6 -0.956 2.967 1.092 1.00 0.00 C ATOM 82 CG TYR A 6 -1.865 1.864 0.521 1.00 0.00 C ATOM 83 CD1 TYR A 6 -1.392 0.676 0.001 1.00 0.00 C ATOM 84 CD2 TYR A 6 -3.218 2.118 0.487 1.00 0.00 C ATOM 85 CE1 TYR A 6 -2.259 -0.239 -0.540 1.00 0.00 C ATOM 86 CE2 TYR A 6 -4.084 1.202 -0.057 1.00 0.00 C ATOM 87 CZ TYR A 6 -3.604 0.025 -0.570 1.00 0.00 C ATOM 88 OH TYR A 6 -4.466 -0.889 -1.115 1.00 0.00 O ATOM 0 H TYR A 6 -0.092 1.684 3.084 1.00 0.00 H new ATOM 0 HA TYR A 6 0.929 2.122 0.439 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.373 3.278 2.050 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.017 3.826 0.424 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.333 0.466 0.020 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.600 3.044 0.891 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.882 -1.168 -0.942 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.144 1.409 -0.081 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.383 -0.549 -1.057 1.00 0.00 H new ATOM 98 N GLY A 7 2.103 4.258 0.406 1.00 0.00 N ATOM 99 CA GLY A 7 2.958 5.456 0.351 1.00 0.00 C ATOM 100 C GLY A 7 3.455 5.611 -1.089 1.00 0.00 C ATOM 101 O GLY A 7 2.893 6.383 -1.869 1.00 0.00 O ATOM 0 H GLY A 7 2.142 3.685 -0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.398 6.339 0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.799 5.357 1.037 1.00 0.00 H new ATOM 105 N GLY A 8 4.423 4.771 -1.471 1.00 0.00 N ATOM 106 CA GLY A 8 4.746 4.577 -2.899 1.00 0.00 C ATOM 107 C GLY A 8 3.667 3.733 -3.612 1.00 0.00 C ATOM 108 O GLY A 8 3.076 4.175 -4.599 1.00 0.00 O ATOM 0 H GLY A 8 4.991 4.220 -0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.834 5.547 -3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.714 4.085 -2.991 1.00 0.00 H new ATOM 112 N ILE A 9 3.364 2.555 -3.047 1.00 0.00 N ATOM 113 CA ILE A 9 2.241 1.707 -3.509 1.00 0.00 C ATOM 114 C ILE A 9 0.915 2.403 -3.105 1.00 0.00 C ATOM 115 O ILE A 9 0.723 2.755 -1.939 1.00 0.00 O ATOM 116 CB ILE A 9 2.362 0.300 -2.845 1.00 0.00 C ATOM 117 CG1 ILE A 9 3.688 -0.429 -3.184 1.00 0.00 C ATOM 118 CG2 ILE A 9 1.181 -0.611 -3.235 1.00 0.00 C ATOM 119 CD1 ILE A 9 3.988 -1.609 -2.251 1.00 0.00 C ATOM 0 H ILE A 9 3.883 2.160 -2.262 1.00 0.00 H new ATOM 0 HA ILE A 9 2.262 1.577 -4.591 1.00 0.00 H new ATOM 0 HB ILE A 9 2.348 0.491 -1.772 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.644 -0.790 -4.212 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.510 0.285 -3.132 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.297 -1.583 -2.755 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.246 -0.155 -2.909 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.163 -0.740 -4.317 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.929 -2.074 -2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.064 -1.251 -1.224 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.184 -2.342 -2.321 1.00 0.00 H new ATOM 131 N ALA A 10 0.002 2.594 -4.064 1.00 0.00 N ATOM 132 CA ALA A 10 -1.290 3.245 -3.772 1.00 0.00 C ATOM 133 C ALA A 10 -2.403 2.440 -4.445 1.00 0.00 C ATOM 134 O ALA A 10 -3.105 1.662 -3.728 1.00 0.00 O ATOM 135 CB ALA A 10 -1.272 4.708 -4.242 1.00 0.00 C ATOM 136 OXT ALA A 10 -2.619 2.547 -5.692 1.00 0.00 O ATOM 0 H ALA A 10 0.126 2.313 -5.037 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.472 3.262 -2.697 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.232 5.174 -4.019 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.479 5.247 -3.724 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.093 4.743 -5.317 1.00 0.00 H new