USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 69 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 8 ASN : amide:sc= 0.575 K(o=-0.68,f=-2.4!) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -1.11 K(o=-0.68,f=2.1) USER MOD Set 1.3: A 12 ASN : amide:sc= -0.147 K(o=-0.68,f=-4.9) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 3 4.609 -2.361 1.717 1.00 1.81 N ATOM 47 CA VAL A 3 5.191 -1.198 1.068 1.00 1.16 C ATOM 48 C VAL A 3 4.301 0.014 1.309 1.00 0.79 C ATOM 49 O VAL A 3 3.313 0.218 0.603 1.00 1.09 O ATOM 50 CB VAL A 3 5.382 -1.417 -0.452 1.00 1.42 C ATOM 51 CG1 VAL A 3 5.995 -0.186 -1.107 1.00 2.24 C ATOM 52 CG2 VAL A 3 6.247 -2.641 -0.711 1.00 2.32 C ATOM 0 HA VAL A 3 6.178 -1.031 1.500 1.00 1.16 H new ATOM 0 HB VAL A 3 4.400 -1.585 -0.894 1.00 1.42 H new ATOM 0 HG11 VAL A 3 6.119 -0.366 -2.175 1.00 2.24 H new ATOM 0 HG12 VAL A 3 5.338 0.671 -0.957 1.00 2.24 H new ATOM 0 HG13 VAL A 3 6.967 0.019 -0.658 1.00 2.24 H new ATOM 0 HG21 VAL A 3 6.370 -2.779 -1.785 1.00 2.32 H new ATOM 0 HG22 VAL A 3 7.224 -2.500 -0.249 1.00 2.32 H new ATOM 0 HG23 VAL A 3 5.768 -3.522 -0.285 1.00 2.32 H new ATOM 62 N PRO A 4 4.617 0.811 2.341 1.00 1.19 N ATOM 63 CA PRO A 4 3.841 1.994 2.698 1.00 1.55 C ATOM 64 C PRO A 4 4.118 3.162 1.754 1.00 1.20 C ATOM 65 O PRO A 4 4.785 4.128 2.125 1.00 1.69 O ATOM 66 CB PRO A 4 4.310 2.333 4.124 1.00 2.47 C ATOM 67 CG PRO A 4 5.241 1.233 4.525 1.00 2.67 C ATOM 68 CD PRO A 4 5.751 0.630 3.251 1.00 1.97 C ATOM 0 HA PRO A 4 2.769 1.810 2.631 1.00 1.55 H new ATOM 0 HB2 PRO A 4 4.814 3.299 4.150 1.00 2.47 H new ATOM 0 HB3 PRO A 4 3.464 2.397 4.808 1.00 2.47 H new ATOM 0 HG2 PRO A 4 6.062 1.619 5.129 1.00 2.67 H new ATOM 0 HG3 PRO A 4 4.725 0.487 5.129 1.00 2.67 H new ATOM 0 HD2 PRO A 4 6.646 1.138 2.891 1.00 1.97 H new ATOM 0 HD3 PRO A 4 6.009 -0.422 3.374 1.00 1.97 H new ATOM 76 N SER A 5 3.614 3.067 0.532 1.00 0.70 N ATOM 77 CA SER A 5 3.869 4.087 -0.470 1.00 1.12 C ATOM 78 C SER A 5 2.582 4.497 -1.169 1.00 0.92 C ATOM 79 O SER A 5 1.764 3.650 -1.531 1.00 1.52 O ATOM 80 CB SER A 5 4.881 3.576 -1.495 1.00 1.85 C ATOM 81 OG SER A 5 6.121 3.257 -0.880 1.00 2.58 O ATOM 0 H SER A 5 3.028 2.296 0.213 1.00 0.70 H new ATOM 0 HA SER A 5 4.280 4.963 0.033 1.00 1.12 H new ATOM 0 HB2 SER A 5 4.482 2.693 -1.994 1.00 1.85 H new ATOM 0 HB3 SER A 5 5.038 4.333 -2.263 1.00 1.85 H new ATOM 0 HG SER A 5 6.748 2.931 -1.559 1.00 2.58 H new ATOM 87 N GLY A 6 2.409 5.802 -1.339 1.00 0.53 N ATOM 88 CA GLY A 6 1.245 6.320 -2.027 1.00 0.54 C ATOM 89 C GLY A 6 -0.025 6.180 -1.213 1.00 0.40 C ATOM 90 O GLY A 6 0.027 5.864 -0.019 1.00 0.40 O ATOM 0 H GLY A 6 3.060 6.514 -1.009 1.00 0.53 H new ATOM 0 HA2 GLY A 6 1.406 7.372 -2.264 1.00 0.54 H new ATOM 0 HA3 GLY A 6 1.124 5.795 -2.974 1.00 0.54 H new ATOM 94 N PRO A 7 -1.187 6.436 -1.827 1.00 0.49 N ATOM 95 CA PRO A 7 -2.477 6.252 -1.171 1.00 0.53 C ATOM 96 C PRO A 7 -2.856 4.778 -1.072 1.00 0.57 C ATOM 97 O PRO A 7 -2.825 4.051 -2.073 1.00 0.78 O ATOM 98 CB PRO A 7 -3.449 6.998 -2.084 1.00 0.79 C ATOM 99 CG PRO A 7 -2.819 6.945 -3.434 1.00 0.90 C ATOM 100 CD PRO A 7 -1.331 6.941 -3.207 1.00 0.71 C ATOM 0 HA PRO A 7 -2.477 6.620 -0.145 1.00 0.53 H new ATOM 0 HB2 PRO A 7 -4.431 6.525 -2.087 1.00 0.79 H new ATOM 0 HB3 PRO A 7 -3.591 8.027 -1.754 1.00 0.79 H new ATOM 0 HG2 PRO A 7 -3.132 6.052 -3.974 1.00 0.90 H new ATOM 0 HG3 PRO A 7 -3.118 7.803 -4.036 1.00 0.90 H new ATOM 0 HD2 PRO A 7 -0.819 6.299 -3.924 1.00 0.71 H new ATOM 0 HD3 PRO A 7 -0.907 7.940 -3.314 1.00 0.71 H new ATOM 108 N ASN A 8 -3.198 4.351 0.139 1.00 0.65 N ATOM 109 CA ASN A 8 -3.574 2.964 0.412 1.00 0.83 C ATOM 110 C ASN A 8 -2.466 2.005 -0.034 1.00 0.79 C ATOM 111 O ASN A 8 -2.711 1.111 -0.850 1.00 1.02 O ATOM 112 CB ASN A 8 -4.900 2.614 -0.280 1.00 1.11 C ATOM 113 CG ASN A 8 -6.073 3.445 0.225 1.00 1.84 C ATOM 114 OD1 ASN A 8 -5.909 4.583 0.663 1.00 2.65 O ATOM 115 ND2 ASN A 8 -7.270 2.887 0.160 1.00 2.25 N ATOM 0 H ASN A 8 -3.223 4.955 0.961 1.00 0.65 H new ATOM 0 HA ASN A 8 -3.710 2.855 1.488 1.00 0.83 H new ATOM 0 HB2 ASN A 8 -4.793 2.762 -1.355 1.00 1.11 H new ATOM 0 HB3 ASN A 8 -5.117 1.557 -0.124 1.00 1.11 H new ATOM 0 HD21 ASN A 8 -8.091 3.402 0.478 1.00 2.25 H new ATOM 0 HD22 ASN A 8 -7.373 1.941 -0.208 1.00 2.25 H new ATOM 122 N PRO A 9 -1.247 2.175 0.549 1.00 0.71 N ATOM 123 CA PRO A 9 -0.005 1.505 0.184 1.00 0.86 C ATOM 124 C PRO A 9 -0.147 0.287 -0.725 1.00 0.96 C ATOM 125 O PRO A 9 -0.018 0.395 -1.945 1.00 1.99 O ATOM 126 CB PRO A 9 0.515 1.120 1.563 1.00 0.94 C ATOM 127 CG PRO A 9 0.075 2.242 2.459 1.00 0.91 C ATOM 128 CD PRO A 9 -0.953 3.044 1.687 1.00 0.73 C ATOM 0 HA PRO A 9 0.644 2.141 -0.418 1.00 0.86 H new ATOM 0 HB2 PRO A 9 0.102 0.166 1.890 1.00 0.94 H new ATOM 0 HB3 PRO A 9 1.600 1.015 1.563 1.00 0.94 H new ATOM 0 HG2 PRO A 9 -0.353 1.853 3.383 1.00 0.91 H new ATOM 0 HG3 PRO A 9 0.922 2.868 2.739 1.00 0.91 H new ATOM 0 HD2 PRO A 9 -1.842 3.244 2.284 1.00 0.73 H new ATOM 0 HD3 PRO A 9 -0.559 4.009 1.369 1.00 0.73 H new ATOM 136 N LEU A 10 -0.416 -0.870 -0.137 1.00 0.60 N ATOM 137 CA LEU A 10 -0.599 -2.085 -0.914 1.00 0.59 C ATOM 138 C LEU A 10 -1.929 -2.736 -0.571 1.00 0.53 C ATOM 139 O LEU A 10 -2.191 -3.877 -0.946 1.00 0.85 O ATOM 140 CB LEU A 10 0.557 -3.065 -0.678 1.00 0.85 C ATOM 141 CG LEU A 10 1.880 -2.704 -1.356 1.00 1.22 C ATOM 142 CD1 LEU A 10 2.900 -3.807 -1.131 1.00 1.94 C ATOM 143 CD2 LEU A 10 1.682 -2.465 -2.847 1.00 1.97 C ATOM 0 H LEU A 10 -0.512 -0.992 0.871 1.00 0.60 H new ATOM 0 HA LEU A 10 -0.604 -1.817 -1.971 1.00 0.59 H new ATOM 0 HB2 LEU A 10 0.729 -3.144 0.395 1.00 0.85 H new ATOM 0 HB3 LEU A 10 0.249 -4.052 -1.024 1.00 0.85 H new ATOM 0 HG LEU A 10 2.251 -1.781 -0.911 1.00 1.22 H new ATOM 0 HD11 LEU A 10 3.838 -3.540 -1.618 1.00 1.94 H new ATOM 0 HD12 LEU A 10 3.069 -3.933 -0.062 1.00 1.94 H new ATOM 0 HD13 LEU A 10 2.526 -4.740 -1.552 1.00 1.94 H new ATOM 0 HD21 LEU A 10 2.638 -2.210 -3.305 1.00 1.97 H new ATOM 0 HD22 LEU A 10 1.287 -3.369 -3.311 1.00 1.97 H new ATOM 0 HD23 LEU A 10 0.979 -1.645 -2.994 1.00 1.97 H new ATOM 155 N HIS A 11 -2.773 -1.990 0.131 1.00 0.78 N ATOM 156 CA HIS A 11 -4.080 -2.490 0.534 1.00 1.07 C ATOM 157 C HIS A 11 -5.044 -2.413 -0.639 1.00 1.13 C ATOM 158 O HIS A 11 -5.860 -3.310 -0.849 1.00 1.78 O ATOM 159 CB HIS A 11 -4.618 -1.687 1.727 1.00 1.65 C ATOM 160 CG HIS A 11 -5.910 -2.204 2.290 1.00 2.27 C ATOM 161 ND1 HIS A 11 -5.973 -3.197 3.243 1.00 2.69 N ATOM 162 CD2 HIS A 11 -7.193 -1.851 2.039 1.00 3.00 C ATOM 163 CE1 HIS A 11 -7.234 -3.430 3.553 1.00 3.39 C ATOM 164 NE2 HIS A 11 -7.995 -2.626 2.837 1.00 3.63 N ATOM 0 H HIS A 11 -2.575 -1.036 0.433 1.00 0.78 H new ATOM 0 HA HIS A 11 -3.981 -3.531 0.842 1.00 1.07 H new ATOM 0 HB2 HIS A 11 -3.867 -1.685 2.517 1.00 1.65 H new ATOM 0 HB3 HIS A 11 -4.759 -0.651 1.418 1.00 1.65 H new ATOM 0 HD2 HIS A 11 -7.524 -1.098 1.339 1.00 3.00 H new ATOM 0 HE1 HIS A 11 -7.584 -4.156 4.272 1.00 3.39 H new ATOM 0 HE2 HIS A 11 -9.014 -2.587 2.871 1.00 3.63 H new ATOM 173 N ASN A 12 -4.932 -1.343 -1.410 1.00 1.22 N ATOM 174 CA ASN A 12 -5.763 -1.161 -2.588 1.00 1.61 C ATOM 175 C ASN A 12 -4.890 -1.051 -3.823 1.00 2.36 C ATOM 176 O ASN A 12 -4.735 -2.068 -4.528 1.00 2.92 O ATOM 177 CB ASN A 12 -6.650 0.079 -2.453 1.00 1.56 C ATOM 178 CG ASN A 12 -7.728 -0.094 -1.403 1.00 2.33 C ATOM 179 OD1 ASN A 12 -7.516 0.194 -0.226 1.00 2.99 O ATOM 180 ND2 ASN A 12 -8.895 -0.552 -1.818 1.00 2.95 N ATOM 181 OXT ASN A 12 -4.341 0.041 -4.071 1.00 2.95 O ATOM 0 H ASN A 12 -4.271 -0.585 -1.240 1.00 1.22 H new ATOM 0 HA ASN A 12 -6.414 -2.030 -2.685 1.00 1.61 H new ATOM 0 HB2 ASN A 12 -6.031 0.939 -2.196 1.00 1.56 H new ATOM 0 HB3 ASN A 12 -7.115 0.296 -3.415 1.00 1.56 H new ATOM 0 HD21 ASN A 12 -9.659 -0.678 -1.154 1.00 2.95 H new ATOM 0 HD22 ASN A 12 -9.032 -0.780 -2.803 1.00 2.95 H new