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 Set 1.1: A 5 SER OG : rot 180:sc= 0.158 USER MOD Set 1.2: A 11 SER OG : rot 134:sc= 0.162 USER MOD Single : A 8 ASN : amide:sc= -0.343 X(o=-0.34,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 36 N VAL A 3 -4.908 1.480 -0.776 1.00 0.45 N ATOM 37 CA VAL A 3 -3.669 2.196 -0.518 1.00 0.55 C ATOM 38 C VAL A 3 -3.547 2.570 0.970 1.00 0.37 C ATOM 39 O VAL A 3 -3.490 3.740 1.347 1.00 0.62 O ATOM 40 CB VAL A 3 -3.569 3.444 -1.435 1.00 0.90 C ATOM 41 CG1 VAL A 3 -4.723 4.410 -1.200 1.00 1.63 C ATOM 42 CG2 VAL A 3 -2.224 4.144 -1.275 1.00 1.79 C ATOM 0 HA VAL A 3 -2.831 1.540 -0.753 1.00 0.55 H new ATOM 0 HB VAL A 3 -3.642 3.094 -2.465 1.00 0.90 H new ATOM 0 HG11 VAL A 3 -4.617 5.271 -1.860 1.00 1.63 H new ATOM 0 HG12 VAL A 3 -5.667 3.907 -1.408 1.00 1.63 H new ATOM 0 HG13 VAL A 3 -4.712 4.745 -0.163 1.00 1.63 H new ATOM 0 HG21 VAL A 3 -2.186 5.014 -1.931 1.00 1.79 H new ATOM 0 HG22 VAL A 3 -2.101 4.464 -0.240 1.00 1.79 H new ATOM 0 HG23 VAL A 3 -1.422 3.455 -1.539 1.00 1.79 H new ATOM 52 N PRO A 4 -3.504 1.559 1.851 1.00 0.21 N ATOM 53 CA PRO A 4 -3.414 1.751 3.289 1.00 0.40 C ATOM 54 C PRO A 4 -1.977 1.669 3.790 1.00 0.36 C ATOM 55 O PRO A 4 -1.731 1.428 4.971 1.00 0.45 O ATOM 56 CB PRO A 4 -4.240 0.569 3.830 1.00 0.61 C ATOM 57 CG PRO A 4 -4.472 -0.344 2.656 1.00 0.57 C ATOM 58 CD PRO A 4 -3.576 0.135 1.553 1.00 0.37 C ATOM 0 HA PRO A 4 -3.768 2.731 3.607 1.00 0.40 H new ATOM 0 HB2 PRO A 4 -3.706 0.052 4.627 1.00 0.61 H new ATOM 0 HB3 PRO A 4 -5.185 0.913 4.250 1.00 0.61 H new ATOM 0 HG2 PRO A 4 -4.244 -1.377 2.918 1.00 0.57 H new ATOM 0 HG3 PRO A 4 -5.516 -0.317 2.345 1.00 0.57 H new ATOM 0 HD2 PRO A 4 -2.596 -0.342 1.581 1.00 0.37 H new ATOM 0 HD3 PRO A 4 -3.997 -0.059 0.566 1.00 0.37 H new ATOM 66 N SER A 5 -1.034 1.867 2.864 1.00 0.31 N ATOM 67 CA SER A 5 0.392 1.718 3.145 1.00 0.35 C ATOM 68 C SER A 5 0.679 0.381 3.810 1.00 0.30 C ATOM 69 O SER A 5 1.310 0.317 4.860 1.00 0.54 O ATOM 70 CB SER A 5 0.899 2.873 4.011 1.00 0.49 C ATOM 71 OG SER A 5 0.840 4.101 3.305 1.00 1.41 O ATOM 0 H SER A 5 -1.240 2.134 1.901 1.00 0.31 H new ATOM 0 HA SER A 5 0.926 1.744 2.195 1.00 0.35 H new ATOM 0 HB2 SER A 5 0.299 2.942 4.919 1.00 0.49 H new ATOM 0 HB3 SER A 5 1.925 2.677 4.321 1.00 0.49 H new ATOM 0 HG SER A 5 1.168 4.824 3.879 1.00 1.41 H new ATOM 77 N GLY A 6 0.213 -0.686 3.185 1.00 0.20 N ATOM 78 CA GLY A 6 0.383 -2.001 3.756 1.00 0.29 C ATOM 79 C GLY A 6 0.832 -3.029 2.741 1.00 0.34 C ATOM 80 O GLY A 6 2.024 -3.317 2.647 1.00 0.45 O ATOM 0 H GLY A 6 -0.280 -0.664 2.292 1.00 0.20 H new ATOM 0 HA2 GLY A 6 1.115 -1.950 4.562 1.00 0.29 H new ATOM 0 HA3 GLY A 6 -0.559 -2.323 4.200 1.00 0.29 H new ATOM 84 N PRO A 7 -0.099 -3.601 1.955 1.00 0.39 N ATOM 85 CA PRO A 7 0.226 -4.592 0.922 1.00 0.54 C ATOM 86 C PRO A 7 0.892 -3.953 -0.292 1.00 0.68 C ATOM 87 O PRO A 7 0.400 -4.062 -1.415 1.00 1.75 O ATOM 88 CB PRO A 7 -1.136 -5.178 0.528 1.00 0.62 C ATOM 89 CG PRO A 7 -2.109 -4.653 1.533 1.00 0.66 C ATOM 90 CD PRO A 7 -1.544 -3.352 2.013 1.00 0.46 C ATOM 0 HA PRO A 7 0.931 -5.339 1.288 1.00 0.54 H new ATOM 0 HB2 PRO A 7 -1.415 -4.876 -0.482 1.00 0.62 H new ATOM 0 HB3 PRO A 7 -1.111 -6.268 0.539 1.00 0.62 H new ATOM 0 HG2 PRO A 7 -3.093 -4.510 1.086 1.00 0.66 H new ATOM 0 HG3 PRO A 7 -2.233 -5.353 2.359 1.00 0.66 H new ATOM 0 HD2 PRO A 7 -1.840 -2.520 1.374 1.00 0.46 H new ATOM 0 HD3 PRO A 7 -1.876 -3.112 3.023 1.00 0.46 H new ATOM 98 N ASN A 8 2.012 -3.283 -0.027 1.00 0.49 N ATOM 99 CA ASN A 8 2.789 -2.538 -1.027 1.00 0.47 C ATOM 100 C ASN A 8 1.918 -1.820 -2.061 1.00 0.35 C ATOM 101 O ASN A 8 2.018 -2.088 -3.258 1.00 0.75 O ATOM 102 CB ASN A 8 3.833 -3.429 -1.728 1.00 0.83 C ATOM 103 CG ASN A 8 3.280 -4.742 -2.259 1.00 1.39 C ATOM 104 OD1 ASN A 8 2.810 -4.821 -3.395 1.00 1.97 O ATOM 105 ND2 ASN A 8 3.345 -5.785 -1.446 1.00 2.07 N ATOM 0 H ASN A 8 2.417 -3.239 0.908 1.00 0.49 H new ATOM 0 HA ASN A 8 3.315 -1.767 -0.464 1.00 0.47 H new ATOM 0 HB2 ASN A 8 4.272 -2.872 -2.556 1.00 0.83 H new ATOM 0 HB3 ASN A 8 4.639 -3.645 -1.026 1.00 0.83 H new ATOM 0 HD21 ASN A 8 2.999 -6.694 -1.754 1.00 2.07 H new ATOM 0 HD22 ASN A 8 3.741 -5.680 -0.512 1.00 2.07 H new ATOM 112 N PRO A 9 1.058 -0.883 -1.623 1.00 0.33 N ATOM 113 CA PRO A 9 0.290 -0.053 -2.540 1.00 0.33 C ATOM 114 C PRO A 9 1.185 1.023 -3.131 1.00 0.31 C ATOM 115 O PRO A 9 1.294 1.171 -4.348 1.00 0.44 O ATOM 116 CB PRO A 9 -0.804 0.574 -1.668 1.00 0.40 C ATOM 117 CG PRO A 9 -0.607 0.041 -0.282 1.00 0.53 C ATOM 118 CD PRO A 9 0.775 -0.549 -0.225 1.00 0.75 C ATOM 0 HA PRO A 9 -0.126 -0.617 -3.375 1.00 0.33 H new ATOM 0 HB2 PRO A 9 -0.732 1.662 -1.678 1.00 0.40 H new ATOM 0 HB3 PRO A 9 -1.794 0.317 -2.045 1.00 0.40 H new ATOM 0 HG2 PRO A 9 -0.717 0.836 0.455 1.00 0.53 H new ATOM 0 HG3 PRO A 9 -1.358 -0.714 -0.050 1.00 0.53 H new ATOM 0 HD2 PRO A 9 1.499 0.162 0.173 1.00 0.75 H new ATOM 0 HD3 PRO A 9 0.809 -1.431 0.414 1.00 0.75 H new ATOM 126 N ILE A 10 1.839 1.760 -2.244 1.00 0.34 N ATOM 127 CA ILE A 10 2.845 2.734 -2.638 1.00 0.50 C ATOM 128 C ILE A 10 4.057 2.590 -1.731 1.00 0.58 C ATOM 129 O ILE A 10 5.188 2.475 -2.198 1.00 1.16 O ATOM 130 CB ILE A 10 2.326 4.188 -2.572 1.00 0.69 C ATOM 131 CG1 ILE A 10 1.113 4.374 -3.486 1.00 1.46 C ATOM 132 CG2 ILE A 10 3.432 5.161 -2.959 1.00 1.47 C ATOM 133 CD1 ILE A 10 0.536 5.772 -3.456 1.00 1.75 C ATOM 0 H ILE A 10 1.688 1.700 -1.237 1.00 0.34 H new ATOM 0 HA ILE A 10 3.108 2.532 -3.676 1.00 0.50 H new ATOM 0 HB ILE A 10 2.017 4.395 -1.547 1.00 0.69 H new ATOM 0 HG12 ILE A 10 1.400 4.131 -4.509 1.00 1.46 H new ATOM 0 HG13 ILE A 10 0.338 3.665 -3.195 1.00 1.46 H new ATOM 0 HG21 ILE A 10 3.053 6.182 -2.908 1.00 1.47 H new ATOM 0 HG22 ILE A 10 4.271 5.051 -2.271 1.00 1.47 H new ATOM 0 HG23 ILE A 10 3.765 4.948 -3.975 1.00 1.47 H new ATOM 0 HD11 ILE A 10 -0.320 5.827 -4.128 1.00 1.75 H new ATOM 0 HD12 ILE A 10 0.217 6.012 -2.442 1.00 1.75 H new ATOM 0 HD13 ILE A 10 1.295 6.486 -3.776 1.00 1.75 H new ATOM 145 N SER A 11 3.805 2.584 -0.429 1.00 0.54 N ATOM 146 CA SER A 11 4.854 2.373 0.553 1.00 0.74 C ATOM 147 C SER A 11 5.346 0.926 0.508 1.00 0.91 C ATOM 148 O SER A 11 4.734 0.032 1.095 1.00 1.56 O ATOM 149 CB SER A 11 4.323 2.709 1.947 1.00 1.26 C ATOM 150 OG SER A 11 3.682 3.975 1.952 1.00 2.26 O ATOM 0 H SER A 11 2.877 2.724 -0.029 1.00 0.54 H new ATOM 0 HA SER A 11 5.695 3.027 0.321 1.00 0.74 H new ATOM 0 HB2 SER A 11 3.621 1.940 2.268 1.00 1.26 H new ATOM 0 HB3 SER A 11 5.145 2.710 2.663 1.00 1.26 H new ATOM 0 HG SER A 11 2.824 3.906 2.421 1.00 2.26 H new