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+ 173:sc= -0.0039 (180deg=-0.0768) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= -0.0175 USER MOD Single : A 8 ASN : amide:sc= -0.553 K(o=-0.55,f=-5.9!) USER MOD Single : A 10 GLN : amide:sc= 0.279 X(o=0.28,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 4.677 6.200 0.753 1.00 1.85 N ATOM 28 CA LYS A 2 5.366 5.000 1.195 1.00 1.47 C ATOM 29 C LYS A 2 4.654 3.764 0.658 1.00 1.21 C ATOM 30 O LYS A 2 3.448 3.602 0.848 1.00 1.99 O ATOM 31 CB LYS A 2 5.435 4.958 2.724 1.00 2.41 C ATOM 32 CG LYS A 2 6.191 3.756 3.264 1.00 3.34 C ATOM 33 CD LYS A 2 6.244 3.760 4.782 1.00 4.07 C ATOM 34 CE LYS A 2 6.904 2.507 5.321 1.00 4.97 C ATOM 35 NZ LYS A 2 8.329 2.402 4.911 1.00 5.50 N ATOM 0 HA LYS A 2 6.384 5.014 0.806 1.00 1.47 H new ATOM 0 HB2 LYS A 2 5.913 5.869 3.083 1.00 2.41 H new ATOM 0 HB3 LYS A 2 4.422 4.950 3.125 1.00 2.41 H new ATOM 0 HG2 LYS A 2 5.712 2.840 2.919 1.00 3.34 H new ATOM 0 HG3 LYS A 2 7.205 3.755 2.865 1.00 3.34 H new ATOM 0 HD2 LYS A 2 6.793 4.637 5.125 1.00 4.07 H new ATOM 0 HD3 LYS A 2 5.233 3.840 5.182 1.00 4.07 H new ATOM 0 HE2 LYS A 2 6.840 2.504 6.409 1.00 4.97 H new ATOM 0 HE3 LYS A 2 6.360 1.631 4.967 1.00 4.97 H new ATOM 0 HZ1 LYS A 2 8.772 1.596 5.397 1.00 5.50 H new ATOM 0 HZ2 LYS A 2 8.385 2.259 3.882 1.00 5.50 H new ATOM 0 HZ3 LYS A 2 8.829 3.277 5.167 1.00 5.50 H new ATOM 49 N VAL A 3 5.399 2.899 -0.011 1.00 1.00 N ATOM 50 CA VAL A 3 4.822 1.715 -0.628 1.00 0.81 C ATOM 51 C VAL A 3 5.539 0.431 -0.169 1.00 0.68 C ATOM 52 O VAL A 3 6.433 -0.082 -0.843 1.00 0.89 O ATOM 53 CB VAL A 3 4.831 1.842 -2.177 1.00 1.19 C ATOM 54 CG1 VAL A 3 6.225 2.159 -2.703 1.00 1.82 C ATOM 55 CG2 VAL A 3 4.270 0.587 -2.836 1.00 2.01 C ATOM 0 H VAL A 3 6.406 2.995 -0.141 1.00 1.00 H new ATOM 0 HA VAL A 3 3.785 1.641 -0.300 1.00 0.81 H new ATOM 0 HB VAL A 3 4.182 2.677 -2.440 1.00 1.19 H new ATOM 0 HG11 VAL A 3 6.194 2.241 -3.789 1.00 1.82 H new ATOM 0 HG12 VAL A 3 6.569 3.102 -2.278 1.00 1.82 H new ATOM 0 HG13 VAL A 3 6.911 1.361 -2.419 1.00 1.82 H new ATOM 0 HG21 VAL A 3 4.289 0.705 -3.919 1.00 2.01 H new ATOM 0 HG22 VAL A 3 4.876 -0.274 -2.554 1.00 2.01 H new ATOM 0 HG23 VAL A 3 3.243 0.431 -2.506 1.00 2.01 H new ATOM 65 N PRO A 4 5.175 -0.090 1.018 1.00 0.61 N ATOM 66 CA PRO A 4 5.700 -1.368 1.500 1.00 0.79 C ATOM 67 C PRO A 4 5.097 -2.550 0.742 1.00 0.95 C ATOM 68 O PRO A 4 5.814 -3.428 0.260 1.00 1.76 O ATOM 69 CB PRO A 4 5.280 -1.398 2.973 1.00 0.96 C ATOM 70 CG PRO A 4 4.087 -0.507 3.059 1.00 0.77 C ATOM 71 CD PRO A 4 4.258 0.537 1.989 1.00 0.75 C ATOM 0 HA PRO A 4 6.777 -1.452 1.357 1.00 0.79 H new ATOM 0 HB2 PRO A 4 5.038 -2.412 3.293 1.00 0.96 H new ATOM 0 HB3 PRO A 4 6.083 -1.043 3.619 1.00 0.96 H new ATOM 0 HG2 PRO A 4 3.168 -1.073 2.906 1.00 0.77 H new ATOM 0 HG3 PRO A 4 4.017 -0.046 4.044 1.00 0.77 H new ATOM 0 HD2 PRO A 4 3.305 0.795 1.528 1.00 0.75 H new ATOM 0 HD3 PRO A 4 4.676 1.459 2.394 1.00 0.75 H new ATOM 79 N THR A 5 3.779 -2.553 0.631 1.00 1.01 N ATOM 80 CA THR A 5 3.067 -3.612 -0.054 1.00 1.21 C ATOM 81 C THR A 5 2.658 -3.159 -1.451 1.00 0.94 C ATOM 82 O THR A 5 2.174 -2.039 -1.628 1.00 1.74 O ATOM 83 CB THR A 5 1.802 -4.001 0.731 1.00 2.13 C ATOM 84 OG1 THR A 5 2.075 -3.968 2.137 1.00 2.94 O ATOM 85 CG2 THR A 5 1.330 -5.391 0.342 1.00 2.63 C ATOM 0 H THR A 5 3.177 -1.823 1.012 1.00 1.01 H new ATOM 0 HA THR A 5 3.732 -4.473 -0.128 1.00 1.21 H new ATOM 0 HB THR A 5 1.016 -3.285 0.490 1.00 2.13 H new ATOM 0 HG1 THR A 5 1.267 -4.215 2.633 1.00 2.94 H new ATOM 0 HG21 THR A 5 0.435 -5.643 0.910 1.00 2.63 H new ATOM 0 HG22 THR A 5 1.102 -5.413 -0.724 1.00 2.63 H new ATOM 0 HG23 THR A 5 2.114 -6.116 0.560 1.00 2.63 H new ATOM 93 N GLY A 6 2.847 -4.023 -2.438 1.00 0.93 N ATOM 94 CA GLY A 6 2.430 -3.708 -3.790 1.00 1.30 C ATOM 95 C GLY A 6 0.933 -3.871 -3.973 1.00 0.91 C ATOM 96 O GLY A 6 0.482 -4.703 -4.755 1.00 1.67 O ATOM 0 H GLY A 6 3.283 -4.939 -2.327 1.00 0.93 H new ATOM 0 HA2 GLY A 6 2.715 -2.683 -4.028 1.00 1.30 H new ATOM 0 HA3 GLY A 6 2.954 -4.356 -4.492 1.00 1.30 H new ATOM 100 N SER A 7 0.164 -3.093 -3.222 1.00 0.94 N ATOM 101 CA SER A 7 -1.290 -3.144 -3.290 1.00 1.39 C ATOM 102 C SER A 7 -1.881 -1.772 -2.985 1.00 1.37 C ATOM 103 O SER A 7 -2.969 -1.666 -2.421 1.00 2.27 O ATOM 104 CB SER A 7 -1.828 -4.179 -2.295 1.00 2.10 C ATOM 105 OG SER A 7 -1.241 -5.451 -2.513 1.00 2.59 O ATOM 0 H SER A 7 0.527 -2.414 -2.553 1.00 0.94 H new ATOM 0 HA SER A 7 -1.582 -3.437 -4.298 1.00 1.39 H new ATOM 0 HB2 SER A 7 -1.622 -3.850 -1.276 1.00 2.10 H new ATOM 0 HB3 SER A 7 -2.911 -4.253 -2.393 1.00 2.10 H new ATOM 0 HG SER A 7 -1.600 -6.092 -1.865 1.00 2.59 H new ATOM 111 N ASN A 8 -1.142 -0.730 -3.373 1.00 0.84 N ATOM 112 CA ASN A 8 -1.516 0.660 -3.092 1.00 0.87 C ATOM 113 C ASN A 8 -1.744 0.871 -1.596 1.00 0.68 C ATOM 114 O ASN A 8 -2.882 0.966 -1.136 1.00 0.88 O ATOM 115 CB ASN A 8 -2.769 1.063 -3.883 1.00 1.18 C ATOM 116 CG ASN A 8 -3.070 2.553 -3.801 1.00 2.01 C ATOM 117 OD1 ASN A 8 -2.748 3.220 -2.817 1.00 2.80 O ATOM 118 ND2 ASN A 8 -3.698 3.089 -4.835 1.00 2.52 N ATOM 0 H ASN A 8 -0.268 -0.825 -3.890 1.00 0.84 H new ATOM 0 HA ASN A 8 -0.690 1.297 -3.409 1.00 0.87 H new ATOM 0 HB2 ASN A 8 -2.639 0.781 -4.928 1.00 1.18 H new ATOM 0 HB3 ASN A 8 -3.625 0.504 -3.506 1.00 1.18 H new ATOM 0 HD21 ASN A 8 -3.929 4.082 -4.832 1.00 2.52 H new ATOM 0 HD22 ASN A 8 -3.951 2.509 -5.635 1.00 2.52 H new ATOM 125 N PRO A 9 -0.664 0.946 -0.811 1.00 0.87 N ATOM 126 CA PRO A 9 -0.746 1.132 0.630 1.00 0.93 C ATOM 127 C PRO A 9 -0.710 2.605 1.018 1.00 0.96 C ATOM 128 O PRO A 9 -0.146 2.979 2.043 1.00 1.45 O ATOM 129 CB PRO A 9 0.506 0.405 1.104 1.00 1.59 C ATOM 130 CG PRO A 9 1.508 0.683 0.035 1.00 2.06 C ATOM 131 CD PRO A 9 0.739 0.851 -1.255 1.00 1.44 C ATOM 0 HA PRO A 9 -1.673 0.760 1.066 1.00 0.93 H new ATOM 0 HB2 PRO A 9 0.841 0.776 2.072 1.00 1.59 H new ATOM 0 HB3 PRO A 9 0.328 -0.664 1.217 1.00 1.59 H new ATOM 0 HG2 PRO A 9 2.078 1.583 0.265 1.00 2.06 H new ATOM 0 HG3 PRO A 9 2.223 -0.135 -0.046 1.00 2.06 H new ATOM 0 HD2 PRO A 9 1.051 1.746 -1.794 1.00 1.44 H new ATOM 0 HD3 PRO A 9 0.891 0.005 -1.926 1.00 1.44 H new ATOM 139 N GLN A 10 -1.322 3.436 0.187 1.00 1.00 N ATOM 140 CA GLN A 10 -1.378 4.866 0.438 1.00 1.62 C ATOM 141 C GLN A 10 -2.644 5.206 1.229 1.00 1.92 C ATOM 142 O GLN A 10 -3.080 6.361 1.271 1.00 2.47 O ATOM 143 CB GLN A 10 -1.352 5.631 -0.890 1.00 2.07 C ATOM 144 CG GLN A 10 -1.179 7.134 -0.739 1.00 2.87 C ATOM 145 CD GLN A 10 -2.148 7.910 -1.603 1.00 3.51 C ATOM 146 OE1 GLN A 10 -1.849 8.249 -2.746 1.00 4.11 O ATOM 147 NE2 GLN A 10 -3.324 8.190 -1.062 1.00 3.83 N ATOM 0 H GLN A 10 -1.789 3.141 -0.671 1.00 1.00 H new ATOM 0 HA GLN A 10 -0.509 5.162 1.026 1.00 1.62 H new ATOM 0 HB2 GLN A 10 -0.540 5.243 -1.504 1.00 2.07 H new ATOM 0 HB3 GLN A 10 -2.280 5.435 -1.428 1.00 2.07 H new ATOM 0 HG2 GLN A 10 -1.323 7.412 0.305 1.00 2.87 H new ATOM 0 HG3 GLN A 10 -0.158 7.409 -1.004 1.00 2.87 H new ATOM 0 HE21 GLN A 10 -3.532 7.890 -0.110 1.00 3.83 H new ATOM 0 HE22 GLN A 10 -4.022 8.706 -1.598 1.00 3.83 H new ATOM 156 N LYS A 11 -3.234 4.175 1.842 1.00 1.77 N ATOM 157 CA LYS A 11 -4.454 4.314 2.643 1.00 2.28 C ATOM 158 C LYS A 11 -5.678 4.520 1.746 1.00 2.91 C ATOM 159 O LYS A 11 -6.668 3.800 1.862 1.00 3.43 O ATOM 160 CB LYS A 11 -4.304 5.450 3.676 1.00 2.82 C ATOM 161 CG LYS A 11 -5.551 5.733 4.508 1.00 3.38 C ATOM 162 CD LYS A 11 -6.487 6.726 3.826 1.00 4.36 C ATOM 163 CE LYS A 11 -5.865 8.111 3.716 1.00 5.17 C ATOM 164 NZ LYS A 11 -6.835 9.120 3.210 1.00 6.02 N ATOM 0 H LYS A 11 -2.879 3.220 1.797 1.00 1.77 H new ATOM 0 HA LYS A 11 -4.609 3.387 3.195 1.00 2.28 H new ATOM 0 HB2 LYS A 11 -3.484 5.202 4.350 1.00 2.82 H new ATOM 0 HB3 LYS A 11 -4.020 6.363 3.152 1.00 2.82 H new ATOM 0 HG2 LYS A 11 -6.084 4.800 4.689 1.00 3.38 H new ATOM 0 HG3 LYS A 11 -5.255 6.125 5.481 1.00 3.38 H new ATOM 0 HD2 LYS A 11 -6.739 6.362 2.830 1.00 4.36 H new ATOM 0 HD3 LYS A 11 -7.419 6.790 4.387 1.00 4.36 H new ATOM 0 HE2 LYS A 11 -5.496 8.421 4.694 1.00 5.17 H new ATOM 0 HE3 LYS A 11 -5.004 8.070 3.049 1.00 5.17 H new ATOM 0 HZ1 LYS A 11 -6.371 10.049 3.150 1.00 6.02 H new ATOM 0 HZ2 LYS A 11 -7.168 8.838 2.266 1.00 6.02 H new ATOM 0 HZ3 LYS A 11 -7.645 9.179 3.860 1.00 6.02 H new