USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 60 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 5 SER OG : rot 33:sc= 0.286 USER MOD Single : A 8 ASN : amide:sc= -0.485 K(o=-0.49,f=-3.7!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N VAL A 3 -5.397 2.418 -0.780 1.00 0.45 N ATOM 37 CA VAL A 3 -4.644 3.366 0.029 1.00 0.55 C ATOM 38 C VAL A 3 -4.435 2.876 1.486 1.00 0.37 C ATOM 39 O VAL A 3 -4.579 3.642 2.438 1.00 0.62 O ATOM 40 CB VAL A 3 -5.370 4.733 0.002 1.00 0.90 C ATOM 41 CG1 VAL A 3 -6.677 4.697 0.789 1.00 1.63 C ATOM 42 CG2 VAL A 3 -4.464 5.860 0.479 1.00 1.79 C ATOM 0 HA VAL A 3 -3.647 3.464 -0.400 1.00 0.55 H new ATOM 0 HB VAL A 3 -5.625 4.938 -1.038 1.00 0.90 H new ATOM 0 HG11 VAL A 3 -7.155 5.676 0.745 1.00 1.63 H new ATOM 0 HG12 VAL A 3 -7.341 3.949 0.357 1.00 1.63 H new ATOM 0 HG13 VAL A 3 -6.469 4.441 1.828 1.00 1.63 H new ATOM 0 HG21 VAL A 3 -5.009 6.804 0.446 1.00 1.79 H new ATOM 0 HG22 VAL A 3 -4.144 5.661 1.502 1.00 1.79 H new ATOM 0 HG23 VAL A 3 -3.590 5.923 -0.169 1.00 1.79 H new ATOM 52 N PRO A 4 -4.055 1.599 1.704 1.00 0.21 N ATOM 53 CA PRO A 4 -3.879 1.071 3.046 1.00 0.40 C ATOM 54 C PRO A 4 -2.449 1.234 3.552 1.00 0.36 C ATOM 55 O PRO A 4 -2.151 0.964 4.712 1.00 0.45 O ATOM 56 CB PRO A 4 -4.225 -0.411 2.887 1.00 0.61 C ATOM 57 CG PRO A 4 -4.128 -0.711 1.419 1.00 0.57 C ATOM 58 CD PRO A 4 -3.756 0.569 0.708 1.00 0.37 C ATOM 0 HA PRO A 4 -4.498 1.593 3.776 1.00 0.40 H new ATOM 0 HB2 PRO A 4 -3.537 -1.034 3.458 1.00 0.61 H new ATOM 0 HB3 PRO A 4 -5.228 -0.619 3.261 1.00 0.61 H new ATOM 0 HG2 PRO A 4 -3.379 -1.481 1.236 1.00 0.57 H new ATOM 0 HG3 PRO A 4 -5.077 -1.094 1.044 1.00 0.57 H new ATOM 0 HD2 PRO A 4 -2.705 0.580 0.420 1.00 0.37 H new ATOM 0 HD3 PRO A 4 -4.338 0.708 -0.203 1.00 0.37 H new ATOM 66 N SER A 5 -1.576 1.702 2.650 1.00 0.31 N ATOM 67 CA SER A 5 -0.148 1.889 2.923 1.00 0.35 C ATOM 68 C SER A 5 0.467 0.681 3.622 1.00 0.30 C ATOM 69 O SER A 5 1.288 0.821 4.526 1.00 0.54 O ATOM 70 CB SER A 5 0.086 3.179 3.726 1.00 0.49 C ATOM 71 OG SER A 5 -0.866 3.336 4.770 1.00 1.41 O ATOM 0 H SER A 5 -1.846 1.963 1.702 1.00 0.31 H new ATOM 0 HA SER A 5 0.358 1.986 1.963 1.00 0.35 H new ATOM 0 HB2 SER A 5 1.090 3.165 4.150 1.00 0.49 H new ATOM 0 HB3 SER A 5 0.035 4.037 3.056 1.00 0.49 H new ATOM 0 HG SER A 5 -1.119 2.455 5.117 1.00 1.41 H new ATOM 77 N GLY A 6 0.087 -0.503 3.164 1.00 0.20 N ATOM 78 CA GLY A 6 0.528 -1.722 3.806 1.00 0.29 C ATOM 79 C GLY A 6 1.286 -2.647 2.872 1.00 0.34 C ATOM 80 O GLY A 6 2.475 -2.434 2.629 1.00 0.45 O ATOM 0 H GLY A 6 -0.521 -0.640 2.357 1.00 0.20 H new ATOM 0 HA2 GLY A 6 1.165 -1.469 4.653 1.00 0.29 H new ATOM 0 HA3 GLY A 6 -0.339 -2.249 4.205 1.00 0.29 H new ATOM 84 N PRO A 7 0.604 -3.670 2.316 1.00 0.39 N ATOM 85 CA PRO A 7 1.227 -4.729 1.502 1.00 0.54 C ATOM 86 C PRO A 7 2.165 -4.197 0.422 1.00 0.68 C ATOM 87 O PRO A 7 3.382 -4.307 0.544 1.00 1.75 O ATOM 88 CB PRO A 7 0.035 -5.461 0.865 1.00 0.62 C ATOM 89 CG PRO A 7 -1.162 -4.622 1.170 1.00 0.66 C ATOM 90 CD PRO A 7 -0.842 -3.882 2.432 1.00 0.46 C ATOM 0 HA PRO A 7 1.859 -5.368 2.119 1.00 0.54 H new ATOM 0 HB2 PRO A 7 0.172 -5.571 -0.211 1.00 0.62 H new ATOM 0 HB3 PRO A 7 -0.074 -6.464 1.277 1.00 0.62 H new ATOM 0 HG2 PRO A 7 -1.370 -3.929 0.355 1.00 0.66 H new ATOM 0 HG3 PRO A 7 -2.050 -5.242 1.296 1.00 0.66 H new ATOM 0 HD2 PRO A 7 -1.386 -2.940 2.500 1.00 0.46 H new ATOM 0 HD3 PRO A 7 -1.097 -4.462 3.319 1.00 0.46 H new ATOM 98 N ASN A 8 1.606 -3.622 -0.633 1.00 0.49 N ATOM 99 CA ASN A 8 2.421 -3.033 -1.687 1.00 0.47 C ATOM 100 C ASN A 8 1.654 -1.970 -2.479 1.00 0.35 C ATOM 101 O ASN A 8 1.552 -2.046 -3.702 1.00 0.75 O ATOM 102 CB ASN A 8 2.955 -4.128 -2.622 1.00 0.83 C ATOM 103 CG ASN A 8 1.861 -4.925 -3.323 1.00 1.39 C ATOM 104 OD1 ASN A 8 0.742 -5.056 -2.826 1.00 1.97 O ATOM 105 ND2 ASN A 8 2.184 -5.472 -4.484 1.00 2.07 N ATOM 0 H ASN A 8 0.599 -3.551 -0.782 1.00 0.49 H new ATOM 0 HA ASN A 8 3.264 -2.532 -1.211 1.00 0.47 H new ATOM 0 HB2 ASN A 8 3.596 -3.669 -3.375 1.00 0.83 H new ATOM 0 HB3 ASN A 8 3.578 -4.812 -2.046 1.00 0.83 H new ATOM 0 HD21 ASN A 8 1.496 -6.023 -4.997 1.00 2.07 H new ATOM 0 HD22 ASN A 8 3.121 -5.342 -4.866 1.00 2.07 H new ATOM 112 N PRO A 9 1.099 -0.952 -1.800 1.00 0.33 N ATOM 113 CA PRO A 9 0.432 0.156 -2.468 1.00 0.33 C ATOM 114 C PRO A 9 1.442 1.190 -2.951 1.00 0.31 C ATOM 115 O PRO A 9 1.666 1.340 -4.152 1.00 0.44 O ATOM 116 CB PRO A 9 -0.478 0.750 -1.377 1.00 0.40 C ATOM 117 CG PRO A 9 -0.273 -0.105 -0.163 1.00 0.53 C ATOM 118 CD PRO A 9 1.050 -0.786 -0.348 1.00 0.75 C ATOM 0 HA PRO A 9 -0.120 -0.159 -3.353 1.00 0.33 H new ATOM 0 HB2 PRO A 9 -0.217 1.788 -1.173 1.00 0.40 H new ATOM 0 HB3 PRO A 9 -1.522 0.740 -1.690 1.00 0.40 H new ATOM 0 HG2 PRO A 9 -0.276 0.500 0.744 1.00 0.53 H new ATOM 0 HG3 PRO A 9 -1.076 -0.835 -0.061 1.00 0.53 H new ATOM 0 HD2 PRO A 9 1.877 -0.181 0.023 1.00 0.75 H new ATOM 0 HD3 PRO A 9 1.095 -1.741 0.175 1.00 0.75 H new ATOM 126 N ILE A 10 2.071 1.878 -2.007 1.00 0.34 N ATOM 127 CA ILE A 10 3.081 2.872 -2.328 1.00 0.50 C ATOM 128 C ILE A 10 4.441 2.453 -1.773 1.00 0.58 C ATOM 129 O ILE A 10 5.464 2.585 -2.444 1.00 1.16 O ATOM 130 CB ILE A 10 2.702 4.256 -1.761 1.00 0.69 C ATOM 131 CG1 ILE A 10 1.321 4.676 -2.269 1.00 1.46 C ATOM 132 CG2 ILE A 10 3.749 5.294 -2.138 1.00 1.47 C ATOM 133 CD1 ILE A 10 0.813 5.961 -1.655 1.00 1.75 C ATOM 0 H ILE A 10 1.897 1.763 -1.009 1.00 0.34 H new ATOM 0 HA ILE A 10 3.139 2.942 -3.414 1.00 0.50 H new ATOM 0 HB ILE A 10 2.666 4.188 -0.674 1.00 0.69 H new ATOM 0 HG12 ILE A 10 1.362 4.792 -3.352 1.00 1.46 H new ATOM 0 HG13 ILE A 10 0.609 3.878 -2.061 1.00 1.46 H new ATOM 0 HG21 ILE A 10 3.464 6.263 -1.729 1.00 1.47 H new ATOM 0 HG22 ILE A 10 4.717 4.999 -1.732 1.00 1.47 H new ATOM 0 HG23 ILE A 10 3.817 5.364 -3.224 1.00 1.47 H new ATOM 0 HD11 ILE A 10 -0.170 6.195 -2.063 1.00 1.75 H new ATOM 0 HD12 ILE A 10 0.739 5.843 -0.574 1.00 1.75 H new ATOM 0 HD13 ILE A 10 1.504 6.772 -1.885 1.00 1.75 H new ATOM 145 N SER A 11 4.433 1.938 -0.544 1.00 0.54 N ATOM 146 CA SER A 11 5.656 1.537 0.145 1.00 0.74 C ATOM 147 C SER A 11 6.464 0.537 -0.685 1.00 0.91 C ATOM 148 O SER A 11 7.638 0.773 -0.982 1.00 1.56 O ATOM 149 CB SER A 11 5.312 0.936 1.513 1.00 1.26 C ATOM 150 OG SER A 11 6.481 0.679 2.273 1.00 2.26 O ATOM 0 H SER A 11 3.582 1.788 -0.001 1.00 0.54 H new ATOM 0 HA SER A 11 6.272 2.425 0.286 1.00 0.74 H new ATOM 0 HB2 SER A 11 4.663 1.620 2.060 1.00 1.26 H new ATOM 0 HB3 SER A 11 4.754 0.010 1.375 1.00 1.26 H new ATOM 0 HG SER A 11 6.230 0.298 3.140 1.00 2.26 H new