USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 63 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0111 K(o=-0.011,f=-1.3!) USER MOD Single : A 11 SER OG : rot 180:sc= -0.186 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 2.161 -1.469 0.081 1.00 54.31 N ATOM 70 CA LYS A 5 2.378 -2.401 -1.019 1.00 75.43 C ATOM 71 C LYS A 5 2.087 -1.737 -2.361 1.00 44.11 C ATOM 72 O LYS A 5 1.161 -0.936 -2.480 1.00 40.25 O ATOM 73 CB LYS A 5 1.493 -3.638 -0.848 1.00 62.41 C ATOM 74 CG LYS A 5 1.959 -4.835 -1.659 1.00 63.43 C ATOM 75 CD LYS A 5 0.795 -5.732 -2.049 1.00 61.21 C ATOM 76 CE LYS A 5 0.147 -6.365 -0.828 1.00 14.04 C ATOM 77 NZ LYS A 5 -1.004 -7.235 -1.200 1.00 63.23 N ATOM 0 HA LYS A 5 3.425 -2.705 -1.003 1.00 75.43 H new ATOM 0 HB2 LYS A 5 1.466 -3.912 0.207 1.00 62.41 H new ATOM 0 HB3 LYS A 5 0.473 -3.388 -1.138 1.00 62.41 H new ATOM 0 HG2 LYS A 5 2.471 -4.490 -2.558 1.00 63.43 H new ATOM 0 HG3 LYS A 5 2.683 -5.408 -1.080 1.00 63.43 H new ATOM 0 HD2 LYS A 5 0.053 -5.150 -2.596 1.00 61.21 H new ATOM 0 HD3 LYS A 5 1.146 -6.514 -2.722 1.00 61.21 H new ATOM 0 HE2 LYS A 5 0.888 -6.954 -0.288 1.00 14.04 H new ATOM 0 HE3 LYS A 5 -0.193 -5.582 -0.150 1.00 14.04 H new ATOM 0 HZ1 LYS A 5 -1.419 -7.648 -0.340 1.00 63.23 H new ATOM 0 HZ2 LYS A 5 -1.723 -6.668 -1.693 1.00 63.23 H new ATOM 0 HZ3 LYS A 5 -0.675 -7.997 -1.826 1.00 63.23 H new ATOM 91 N VAL A 6 2.884 -2.077 -3.369 1.00 42.35 N ATOM 92 CA VAL A 6 2.711 -1.514 -4.703 1.00 71.43 C ATOM 93 C VAL A 6 1.728 -2.342 -5.525 1.00 43.41 C ATOM 94 O VAL A 6 1.805 -3.571 -5.550 1.00 41.04 O ATOM 95 CB VAL A 6 4.052 -1.434 -5.458 1.00 12.14 C ATOM 96 CG1 VAL A 6 3.883 -0.680 -6.768 1.00 64.41 C ATOM 97 CG2 VAL A 6 5.112 -0.777 -4.587 1.00 44.41 C ATOM 0 H VAL A 6 3.655 -2.739 -3.287 1.00 42.35 H new ATOM 0 HA VAL A 6 2.315 -0.507 -4.572 1.00 71.43 H new ATOM 0 HB VAL A 6 4.381 -2.447 -5.691 1.00 12.14 H new ATOM 0 HG11 VAL A 6 4.840 -0.634 -7.287 1.00 64.41 H new ATOM 0 HG12 VAL A 6 3.155 -1.197 -7.394 1.00 64.41 H new ATOM 0 HG13 VAL A 6 3.532 0.331 -6.563 1.00 64.41 H new ATOM 0 HG21 VAL A 6 6.053 -0.728 -5.134 1.00 44.41 H new ATOM 0 HG22 VAL A 6 4.793 0.231 -4.323 1.00 44.41 H new ATOM 0 HG23 VAL A 6 5.251 -1.363 -3.678 1.00 44.41 H new ATOM 107 N TYR A 7 0.806 -1.661 -6.194 1.00 72.12 N ATOM 108 CA TYR A 7 -0.194 -2.333 -7.016 1.00 14.00 C ATOM 109 C TYR A 7 0.218 -2.333 -8.485 1.00 73.20 C ATOM 110 O TYR A 7 1.055 -1.543 -8.922 1.00 12.12 O ATOM 111 CB TYR A 7 -1.555 -1.652 -6.857 1.00 71.54 C ATOM 112 CG TYR A 7 -2.393 -2.230 -5.739 1.00 35.24 C ATOM 113 CD1 TYR A 7 -2.097 -1.958 -4.409 1.00 12.41 C ATOM 114 CD2 TYR A 7 -3.483 -3.049 -6.012 1.00 54.25 C ATOM 115 CE1 TYR A 7 -2.860 -2.483 -3.385 1.00 32.31 C ATOM 116 CE2 TYR A 7 -4.253 -3.578 -4.995 1.00 24.10 C ATOM 117 CZ TYR A 7 -3.937 -3.293 -3.682 1.00 45.14 C ATOM 118 OH TYR A 7 -4.700 -3.818 -2.665 1.00 72.12 O ATOM 0 H TYR A 7 0.729 -0.644 -6.184 1.00 72.12 H new ATOM 0 HA TYR A 7 -0.270 -3.367 -6.679 1.00 14.00 H new ATOM 0 HB2 TYR A 7 -1.401 -0.589 -6.672 1.00 71.54 H new ATOM 0 HB3 TYR A 7 -2.106 -1.736 -7.794 1.00 71.54 H new ATOM 0 HD1 TYR A 7 -1.255 -1.325 -4.172 1.00 12.41 H new ATOM 0 HD2 TYR A 7 -3.732 -3.276 -7.038 1.00 54.25 H new ATOM 0 HE1 TYR A 7 -2.615 -2.261 -2.357 1.00 32.31 H new ATOM 0 HE2 TYR A 7 -5.097 -4.211 -5.226 1.00 24.10 H new ATOM 0 HH TYR A 7 -5.419 -4.365 -3.044 1.00 72.12 H new ATOM 128 N PRO A 8 -0.384 -3.241 -9.267 1.00 52.12 N ATOM 129 CA PRO A 8 -0.098 -3.367 -10.699 1.00 24.22 C ATOM 130 C PRO A 8 -0.624 -2.183 -11.502 1.00 0.30 C ATOM 131 O PRO A 8 -0.193 -1.945 -12.629 1.00 62.25 O ATOM 132 CB PRO A 8 -0.830 -4.651 -11.095 1.00 73.34 C ATOM 133 CG PRO A 8 -1.928 -4.784 -10.098 1.00 30.41 C ATOM 134 CD PRO A 8 -1.391 -4.215 -8.813 1.00 71.02 C ATOM 0 HA PRO A 8 0.973 -3.392 -10.900 1.00 24.22 H new ATOM 0 HB2 PRO A 8 -1.223 -4.586 -12.110 1.00 73.34 H new ATOM 0 HB3 PRO A 8 -0.162 -5.512 -11.066 1.00 73.34 H new ATOM 0 HG2 PRO A 8 -2.817 -4.244 -10.422 1.00 30.41 H new ATOM 0 HG3 PRO A 8 -2.217 -5.827 -9.972 1.00 30.41 H new ATOM 0 HD2 PRO A 8 -2.176 -3.738 -8.226 1.00 71.02 H new ATOM 0 HD3 PRO A 8 -0.948 -4.988 -8.185 1.00 71.02 H new ATOM 142 N ASN A 9 -1.558 -1.443 -10.913 1.00 23.31 N ATOM 143 CA ASN A 9 -2.143 -0.283 -11.574 1.00 54.34 C ATOM 144 C ASN A 9 -1.129 0.853 -11.680 1.00 75.11 C ATOM 145 O ASN A 9 -1.283 1.761 -12.494 1.00 44.32 O ATOM 146 CB ASN A 9 -3.382 0.194 -10.813 1.00 44.25 C ATOM 147 CG ASN A 9 -4.550 -0.764 -10.952 1.00 2.44 C ATOM 148 OD1 ASN A 9 -4.647 -1.503 -11.931 1.00 23.54 O ATOM 149 ND2 ASN A 9 -5.443 -0.753 -9.970 1.00 12.12 N ATOM 0 H ASN A 9 -1.926 -1.626 -9.979 1.00 23.31 H new ATOM 0 HA ASN A 9 -2.436 -0.580 -12.581 1.00 54.34 H new ATOM 0 HB2 ASN A 9 -3.135 0.310 -9.758 1.00 44.25 H new ATOM 0 HB3 ASN A 9 -3.676 1.177 -11.182 1.00 44.25 H new ATOM 0 HD21 ASN A 9 -6.251 -1.375 -10.008 1.00 12.12 H new ATOM 0 HD22 ASN A 9 -5.321 -0.123 -9.177 1.00 12.12 H new ATOM 156 N GLY A 10 -0.093 0.792 -10.849 1.00 53.44 N ATOM 157 CA GLY A 10 0.931 1.820 -10.865 1.00 53.21 C ATOM 158 C GLY A 10 0.838 2.750 -9.672 1.00 60.13 C ATOM 159 O GLY A 10 1.561 3.744 -9.592 1.00 75.31 O ATOM 0 H GLY A 10 0.055 0.050 -10.165 1.00 53.44 H new ATOM 0 HA2 GLY A 10 1.914 1.349 -10.879 1.00 53.21 H new ATOM 0 HA3 GLY A 10 0.843 2.402 -11.783 1.00 53.21 H new ATOM 163 N SER A 11 -0.056 2.429 -8.742 1.00 55.30 N ATOM 164 CA SER A 11 -0.246 3.247 -7.550 1.00 11.41 C ATOM 165 C SER A 11 0.126 2.468 -6.292 1.00 52.03 C ATOM 166 O SER A 11 0.331 1.254 -6.339 1.00 4.35 O ATOM 167 CB SER A 11 -1.697 3.724 -7.458 1.00 10.00 C ATOM 168 OG SER A 11 -1.878 4.596 -6.356 1.00 54.44 O ATOM 0 H SER A 11 -0.660 1.608 -8.791 1.00 55.30 H new ATOM 0 HA SER A 11 0.409 4.115 -7.627 1.00 11.41 H new ATOM 0 HB2 SER A 11 -1.974 4.235 -8.380 1.00 10.00 H new ATOM 0 HB3 SER A 11 -2.360 2.865 -7.359 1.00 10.00 H new ATOM 0 HG SER A 11 -2.813 4.888 -6.320 1.00 54.44 H new ATOM 174 N ILE A 12 0.209 3.174 -5.169 1.00 25.51 N ATOM 175 CA ILE A 12 0.554 2.548 -3.899 1.00 43.21 C ATOM 176 C ILE A 12 -0.685 2.337 -3.035 1.00 25.41 C ATOM 177 O ILE A 12 -1.604 3.155 -3.039 1.00 65.32 O ATOM 178 CB ILE A 12 1.574 3.395 -3.114 1.00 64.03 C ATOM 179 CG1 ILE A 12 2.741 3.795 -4.019 1.00 64.02 C ATOM 180 CG2 ILE A 12 2.078 2.628 -1.901 1.00 12.01 C ATOM 181 CD1 ILE A 12 3.552 2.619 -4.516 1.00 21.52 C ATOM 0 H ILE A 12 0.042 4.179 -5.113 1.00 25.51 H new ATOM 0 HA ILE A 12 0.999 1.581 -4.134 1.00 43.21 H new ATOM 0 HB ILE A 12 1.079 4.302 -2.767 1.00 64.03 H new ATOM 0 HG12 ILE A 12 2.353 4.346 -4.876 1.00 64.02 H new ATOM 0 HG13 ILE A 12 3.397 4.474 -3.474 1.00 64.02 H new ATOM 0 HG21 ILE A 12 2.798 3.240 -1.357 1.00 12.01 H new ATOM 0 HG22 ILE A 12 1.239 2.388 -1.248 1.00 12.01 H new ATOM 0 HG23 ILE A 12 2.559 1.706 -2.228 1.00 12.01 H new ATOM 0 HD11 ILE A 12 4.362 2.978 -5.151 1.00 21.52 H new ATOM 0 HD12 ILE A 12 3.970 2.080 -3.666 1.00 21.52 H new ATOM 0 HD13 ILE A 12 2.910 1.951 -5.090 1.00 21.52 H new