USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0892 K(o=-0.089,f=-2!) USER MOD Single : A 10 GLN : amide:sc= -4.04! C(o=-4!,f=-5.5!) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= -0.0078 (180deg=-0.112) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 6.199 4.524 1.484 1.00 1.85 N ATOM 28 CA LYS A 2 5.690 4.621 0.117 1.00 1.47 C ATOM 29 C LYS A 2 5.593 3.227 -0.501 1.00 1.21 C ATOM 30 O LYS A 2 6.569 2.704 -1.045 1.00 1.99 O ATOM 31 CB LYS A 2 6.557 5.548 -0.749 1.00 2.41 C ATOM 32 CG LYS A 2 6.053 5.708 -2.177 1.00 3.34 C ATOM 33 CD LYS A 2 4.649 6.285 -2.213 1.00 4.07 C ATOM 34 CE LYS A 2 4.101 6.340 -3.623 1.00 4.97 C ATOM 35 NZ LYS A 2 2.746 6.951 -3.671 1.00 5.50 N ATOM 0 HA LYS A 2 4.694 5.062 0.156 1.00 1.47 H new ATOM 0 HB2 LYS A 2 6.604 6.530 -0.278 1.00 2.41 H new ATOM 0 HB3 LYS A 2 7.575 5.158 -0.775 1.00 2.41 H new ATOM 0 HG2 LYS A 2 6.729 6.359 -2.731 1.00 3.34 H new ATOM 0 HG3 LYS A 2 6.062 4.740 -2.677 1.00 3.34 H new ATOM 0 HD2 LYS A 2 3.991 5.679 -1.590 1.00 4.07 H new ATOM 0 HD3 LYS A 2 4.657 7.288 -1.787 1.00 4.07 H new ATOM 0 HE2 LYS A 2 4.780 6.914 -4.254 1.00 4.97 H new ATOM 0 HE3 LYS A 2 4.059 5.332 -4.035 1.00 4.97 H new ATOM 0 HZ1 LYS A 2 2.408 6.969 -4.654 1.00 5.50 H new ATOM 0 HZ2 LYS A 2 2.091 6.389 -3.090 1.00 5.50 H new ATOM 0 HZ3 LYS A 2 2.790 7.922 -3.302 1.00 5.50 H new ATOM 49 N VAL A 3 4.404 2.631 -0.380 1.00 1.00 N ATOM 50 CA VAL A 3 4.126 1.286 -0.890 1.00 0.81 C ATOM 51 C VAL A 3 4.859 0.225 -0.062 1.00 0.68 C ATOM 52 O VAL A 3 6.058 -0.007 -0.237 1.00 0.89 O ATOM 53 CB VAL A 3 4.500 1.134 -2.385 1.00 1.19 C ATOM 54 CG1 VAL A 3 4.171 -0.267 -2.883 1.00 1.82 C ATOM 55 CG2 VAL A 3 3.786 2.184 -3.228 1.00 2.01 C ATOM 0 H VAL A 3 3.604 3.070 0.076 1.00 1.00 H new ATOM 0 HA VAL A 3 3.050 1.135 -0.799 1.00 0.81 H new ATOM 0 HB VAL A 3 5.574 1.288 -2.484 1.00 1.19 H new ATOM 0 HG11 VAL A 3 4.442 -0.352 -3.935 1.00 1.82 H new ATOM 0 HG12 VAL A 3 4.732 -1.000 -2.304 1.00 1.82 H new ATOM 0 HG13 VAL A 3 3.103 -0.453 -2.767 1.00 1.82 H new ATOM 0 HG21 VAL A 3 4.063 2.060 -4.275 1.00 2.01 H new ATOM 0 HG22 VAL A 3 2.708 2.065 -3.121 1.00 2.01 H new ATOM 0 HG23 VAL A 3 4.076 3.179 -2.892 1.00 2.01 H new ATOM 65 N PRO A 4 4.139 -0.418 0.874 1.00 0.61 N ATOM 66 CA PRO A 4 4.691 -1.482 1.719 1.00 0.79 C ATOM 67 C PRO A 4 5.113 -2.693 0.897 1.00 0.95 C ATOM 68 O PRO A 4 6.258 -3.136 0.972 1.00 1.76 O ATOM 69 CB PRO A 4 3.534 -1.848 2.659 1.00 0.96 C ATOM 70 CG PRO A 4 2.586 -0.702 2.577 1.00 0.77 C ATOM 71 CD PRO A 4 2.730 -0.151 1.189 1.00 0.75 C ATOM 0 HA PRO A 4 5.587 -1.158 2.248 1.00 0.79 H new ATOM 0 HB2 PRO A 4 3.055 -2.778 2.351 1.00 0.96 H new ATOM 0 HB3 PRO A 4 3.887 -1.994 3.680 1.00 0.96 H new ATOM 0 HG2 PRO A 4 1.563 -1.027 2.765 1.00 0.77 H new ATOM 0 HG3 PRO A 4 2.822 0.055 3.325 1.00 0.77 H new ATOM 0 HD2 PRO A 4 2.059 -0.645 0.487 1.00 0.75 H new ATOM 0 HD3 PRO A 4 2.503 0.914 1.152 1.00 0.75 H new ATOM 79 N THR A 5 4.186 -3.213 0.102 1.00 1.01 N ATOM 80 CA THR A 5 4.472 -4.340 -0.769 1.00 1.21 C ATOM 81 C THR A 5 3.320 -4.585 -1.751 1.00 0.94 C ATOM 82 O THR A 5 2.242 -5.055 -1.374 1.00 1.74 O ATOM 83 CB THR A 5 4.789 -5.627 0.037 1.00 2.13 C ATOM 84 OG1 THR A 5 4.987 -6.734 -0.850 1.00 2.94 O ATOM 85 CG2 THR A 5 3.685 -5.958 1.036 1.00 2.63 C ATOM 0 H THR A 5 3.227 -2.869 0.044 1.00 1.01 H new ATOM 0 HA THR A 5 5.363 -4.084 -1.342 1.00 1.21 H new ATOM 0 HB THR A 5 5.705 -5.441 0.598 1.00 2.13 H new ATOM 0 HG1 THR A 5 5.188 -7.539 -0.329 1.00 2.94 H new ATOM 0 HG21 THR A 5 3.946 -6.866 1.579 1.00 2.63 H new ATOM 0 HG22 THR A 5 3.572 -5.134 1.740 1.00 2.63 H new ATOM 0 HG23 THR A 5 2.746 -6.111 0.503 1.00 2.63 H new ATOM 93 N GLY A 6 3.546 -4.225 -3.010 1.00 0.93 N ATOM 94 CA GLY A 6 2.572 -4.475 -4.060 1.00 1.30 C ATOM 95 C GLY A 6 1.397 -3.510 -4.039 1.00 0.91 C ATOM 96 O GLY A 6 1.128 -2.830 -5.030 1.00 1.67 O ATOM 0 H GLY A 6 4.397 -3.759 -3.326 1.00 0.93 H new ATOM 0 HA2 GLY A 6 3.068 -4.410 -5.028 1.00 1.30 H new ATOM 0 HA3 GLY A 6 2.197 -5.494 -3.962 1.00 1.30 H new ATOM 100 N SER A 7 0.695 -3.462 -2.918 1.00 0.94 N ATOM 101 CA SER A 7 -0.490 -2.632 -2.785 1.00 1.39 C ATOM 102 C SER A 7 -0.119 -1.250 -2.259 1.00 1.37 C ATOM 103 O SER A 7 0.808 -1.107 -1.455 1.00 2.27 O ATOM 104 CB SER A 7 -1.492 -3.310 -1.844 1.00 2.10 C ATOM 105 OG SER A 7 -2.721 -2.605 -1.797 1.00 2.59 O ATOM 0 H SER A 7 0.929 -3.994 -2.080 1.00 0.94 H new ATOM 0 HA SER A 7 -0.948 -2.511 -3.766 1.00 1.39 H new ATOM 0 HB2 SER A 7 -1.671 -4.332 -2.177 1.00 2.10 H new ATOM 0 HB3 SER A 7 -1.068 -3.371 -0.842 1.00 2.10 H new ATOM 0 HG SER A 7 -3.338 -3.064 -1.190 1.00 2.59 H new ATOM 111 N ASN A 8 -0.837 -0.239 -2.725 1.00 0.84 N ATOM 112 CA ASN A 8 -0.618 1.128 -2.277 1.00 0.87 C ATOM 113 C ASN A 8 -1.570 1.462 -1.136 1.00 0.68 C ATOM 114 O ASN A 8 -2.784 1.277 -1.255 1.00 0.88 O ATOM 115 CB ASN A 8 -0.812 2.123 -3.427 1.00 1.18 C ATOM 116 CG ASN A 8 0.268 2.025 -4.492 1.00 2.01 C ATOM 117 OD1 ASN A 8 0.827 0.956 -4.740 1.00 2.80 O ATOM 118 ND2 ASN A 8 0.574 3.145 -5.125 1.00 2.52 N ATOM 0 H ASN A 8 -1.580 -0.341 -3.417 1.00 0.84 H new ATOM 0 HA ASN A 8 0.410 1.209 -1.925 1.00 0.87 H new ATOM 0 HB2 ASN A 8 -1.785 1.950 -3.888 1.00 1.18 H new ATOM 0 HB3 ASN A 8 -0.825 3.136 -3.024 1.00 1.18 H new ATOM 0 HD21 ASN A 8 1.295 3.142 -5.846 1.00 2.52 H new ATOM 0 HD22 ASN A 8 0.089 4.011 -4.892 1.00 2.52 H new ATOM 125 N PRO A 9 -1.028 1.949 -0.013 1.00 0.87 N ATOM 126 CA PRO A 9 -1.806 2.260 1.182 1.00 0.93 C ATOM 127 C PRO A 9 -2.396 3.659 1.150 1.00 0.96 C ATOM 128 O PRO A 9 -2.019 4.529 1.942 1.00 1.45 O ATOM 129 CB PRO A 9 -0.760 2.136 2.282 1.00 1.59 C ATOM 130 CG PRO A 9 0.494 2.623 1.644 1.00 2.06 C ATOM 131 CD PRO A 9 0.405 2.232 0.188 1.00 1.44 C ATOM 0 HA PRO A 9 -2.671 1.608 1.304 1.00 0.93 H new ATOM 0 HB2 PRO A 9 -1.024 2.736 3.153 1.00 1.59 H new ATOM 0 HB3 PRO A 9 -0.660 1.106 2.623 1.00 1.59 H new ATOM 0 HG2 PRO A 9 0.591 3.703 1.752 1.00 2.06 H new ATOM 0 HG3 PRO A 9 1.369 2.175 2.115 1.00 2.06 H new ATOM 0 HD2 PRO A 9 0.749 3.035 -0.464 1.00 1.44 H new ATOM 0 HD3 PRO A 9 1.020 1.359 -0.030 1.00 1.44 H new ATOM 139 N GLN A 10 -3.322 3.863 0.229 1.00 1.00 N ATOM 140 CA GLN A 10 -4.083 5.094 0.161 1.00 1.62 C ATOM 141 C GLN A 10 -4.826 5.298 1.480 1.00 1.92 C ATOM 142 O GLN A 10 -4.926 6.423 1.969 1.00 2.47 O ATOM 143 CB GLN A 10 -5.043 5.028 -1.034 1.00 2.07 C ATOM 144 CG GLN A 10 -5.961 6.232 -1.186 1.00 2.87 C ATOM 145 CD GLN A 10 -7.327 6.022 -0.559 1.00 3.51 C ATOM 146 OE1 GLN A 10 -7.953 6.965 -0.083 1.00 4.11 O ATOM 147 NE2 GLN A 10 -7.814 4.786 -0.580 1.00 3.83 N ATOM 0 H GLN A 10 -3.565 3.181 -0.490 1.00 1.00 H new ATOM 0 HA GLN A 10 -3.423 5.948 0.013 1.00 1.62 H new ATOM 0 HB2 GLN A 10 -4.457 4.919 -1.947 1.00 2.07 H new ATOM 0 HB3 GLN A 10 -5.656 4.132 -0.940 1.00 2.07 H new ATOM 0 HG2 GLN A 10 -5.488 7.102 -0.730 1.00 2.87 H new ATOM 0 HG3 GLN A 10 -6.085 6.456 -2.246 1.00 2.87 H new ATOM 0 HE21 GLN A 10 -7.264 4.028 -0.984 1.00 3.83 H new ATOM 0 HE22 GLN A 10 -8.738 4.595 -0.192 1.00 3.83 H new ATOM 156 N LYS A 11 -5.290 4.172 2.051 1.00 1.77 N ATOM 157 CA LYS A 11 -5.965 4.118 3.364 1.00 2.28 C ATOM 158 C LYS A 11 -6.859 2.886 3.428 1.00 2.91 C ATOM 159 O LYS A 11 -7.087 2.320 4.498 1.00 3.43 O ATOM 160 CB LYS A 11 -6.807 5.372 3.678 1.00 2.82 C ATOM 161 CG LYS A 11 -8.081 5.517 2.860 1.00 3.38 C ATOM 162 CD LYS A 11 -8.775 6.835 3.166 1.00 4.36 C ATOM 163 CE LYS A 11 -10.093 6.971 2.419 1.00 5.17 C ATOM 164 NZ LYS A 11 -11.107 5.987 2.884 1.00 6.02 N ATOM 0 H LYS A 11 -5.206 3.258 1.607 1.00 1.77 H new ATOM 0 HA LYS A 11 -5.176 4.070 4.115 1.00 2.28 H new ATOM 0 HB2 LYS A 11 -7.073 5.357 4.735 1.00 2.82 H new ATOM 0 HB3 LYS A 11 -6.189 6.255 3.518 1.00 2.82 H new ATOM 0 HG2 LYS A 11 -7.844 5.464 1.797 1.00 3.38 H new ATOM 0 HG3 LYS A 11 -8.754 4.688 3.078 1.00 3.38 H new ATOM 0 HD2 LYS A 11 -8.957 6.909 4.238 1.00 4.36 H new ATOM 0 HD3 LYS A 11 -8.118 7.662 2.896 1.00 4.36 H new ATOM 0 HE2 LYS A 11 -10.481 7.981 2.552 1.00 5.17 H new ATOM 0 HE3 LYS A 11 -9.919 6.834 1.352 1.00 5.17 H new ATOM 0 HZ1 LYS A 11 -12.033 6.223 2.474 1.00 6.02 H new ATOM 0 HZ2 LYS A 11 -10.828 5.032 2.582 1.00 6.02 H new ATOM 0 HZ3 LYS A 11 -11.170 6.018 3.922 1.00 6.02 H new