USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 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 :FLIP amide:sc= 0.691 F(o=-0.087,f=0.69) USER MOD Single : A 11 SER OG : rot 180:sc= -0.153 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 1.790 -0.365 0.345 1.00 40.02 N ATOM 70 CA LYS A 5 1.566 -1.516 -0.523 1.00 43.52 C ATOM 71 C LYS A 5 1.448 -1.083 -1.981 1.00 53.53 C ATOM 72 O LYS A 5 0.515 -0.370 -2.354 1.00 21.54 O ATOM 73 CB LYS A 5 0.301 -2.263 -0.098 1.00 4.12 C ATOM 74 CG LYS A 5 -0.065 -3.414 -1.019 1.00 40.34 C ATOM 75 CD LYS A 5 -1.276 -4.175 -0.508 1.00 52.43 C ATOM 76 CE LYS A 5 -0.874 -5.275 0.463 1.00 53.40 C ATOM 77 NZ LYS A 5 -1.994 -5.649 1.371 1.00 53.32 N ATOM 0 HA LYS A 5 2.423 -2.183 -0.428 1.00 43.52 H new ATOM 0 HB2 LYS A 5 0.439 -2.647 0.913 1.00 4.12 H new ATOM 0 HB3 LYS A 5 -0.531 -1.560 -0.061 1.00 4.12 H new ATOM 0 HG2 LYS A 5 -0.271 -3.030 -2.018 1.00 40.34 H new ATOM 0 HG3 LYS A 5 0.782 -4.094 -1.107 1.00 40.34 H new ATOM 0 HD2 LYS A 5 -1.959 -3.484 -0.014 1.00 52.43 H new ATOM 0 HD3 LYS A 5 -1.815 -4.610 -1.349 1.00 52.43 H new ATOM 0 HE2 LYS A 5 -0.551 -6.153 -0.096 1.00 53.40 H new ATOM 0 HE3 LYS A 5 -0.021 -4.943 1.055 1.00 53.40 H new ATOM 0 HZ1 LYS A 5 -1.681 -6.401 2.017 1.00 53.32 H new ATOM 0 HZ2 LYS A 5 -2.286 -4.817 1.923 1.00 53.32 H new ATOM 0 HZ3 LYS A 5 -2.799 -5.990 0.807 1.00 53.32 H new ATOM 91 N VAL A 6 2.398 -1.518 -2.803 1.00 0.13 N ATOM 92 CA VAL A 6 2.398 -1.177 -4.220 1.00 61.02 C ATOM 93 C VAL A 6 1.607 -2.197 -5.030 1.00 64.22 C ATOM 94 O VAL A 6 1.817 -3.404 -4.904 1.00 4.21 O ATOM 95 CB VAL A 6 3.831 -1.094 -4.777 1.00 24.01 C ATOM 96 CG1 VAL A 6 4.552 -2.422 -4.597 1.00 61.44 C ATOM 97 CG2 VAL A 6 3.810 -0.684 -6.243 1.00 24.45 C ATOM 0 H VAL A 6 3.178 -2.108 -2.511 1.00 0.13 H new ATOM 0 HA VAL A 6 1.924 -0.200 -4.311 1.00 61.02 H new ATOM 0 HB VAL A 6 4.376 -0.333 -4.218 1.00 24.01 H new ATOM 0 HG11 VAL A 6 5.563 -2.344 -4.997 1.00 61.44 H new ATOM 0 HG12 VAL A 6 4.599 -2.670 -3.537 1.00 61.44 H new ATOM 0 HG13 VAL A 6 4.011 -3.205 -5.129 1.00 61.44 H new ATOM 0 HG21 VAL A 6 4.831 -0.630 -6.620 1.00 24.45 H new ATOM 0 HG22 VAL A 6 3.249 -1.420 -6.819 1.00 24.45 H new ATOM 0 HG23 VAL A 6 3.335 0.292 -6.341 1.00 24.45 H new ATOM 107 N TYR A 7 0.697 -1.706 -5.864 1.00 21.20 N ATOM 108 CA TYR A 7 -0.127 -2.576 -6.695 1.00 51.42 C ATOM 109 C TYR A 7 0.420 -2.650 -8.117 1.00 40.31 C ATOM 110 O TYR A 7 1.189 -1.795 -8.560 1.00 33.14 O ATOM 111 CB TYR A 7 -1.572 -2.073 -6.718 1.00 71.34 C ATOM 112 CG TYR A 7 -2.420 -2.613 -5.589 1.00 25.12 C ATOM 113 CD1 TYR A 7 -2.507 -3.979 -5.352 1.00 11.33 C ATOM 114 CD2 TYR A 7 -3.133 -1.757 -4.758 1.00 63.03 C ATOM 115 CE1 TYR A 7 -3.280 -4.477 -4.321 1.00 33.31 C ATOM 116 CE2 TYR A 7 -3.907 -2.246 -3.725 1.00 34.01 C ATOM 117 CZ TYR A 7 -3.978 -3.607 -3.510 1.00 53.45 C ATOM 118 OH TYR A 7 -4.750 -4.098 -2.482 1.00 71.01 O ATOM 0 H TYR A 7 0.511 -0.710 -5.983 1.00 21.20 H new ATOM 0 HA TYR A 7 -0.103 -3.577 -6.264 1.00 51.42 H new ATOM 0 HB2 TYR A 7 -1.569 -0.984 -6.670 1.00 71.34 H new ATOM 0 HB3 TYR A 7 -2.029 -2.349 -7.668 1.00 71.34 H new ATOM 0 HD1 TYR A 7 -1.961 -4.663 -5.984 1.00 11.33 H new ATOM 0 HD2 TYR A 7 -3.081 -0.691 -4.923 1.00 63.03 H new ATOM 0 HE1 TYR A 7 -3.337 -5.542 -4.151 1.00 33.31 H new ATOM 0 HE2 TYR A 7 -4.454 -1.567 -3.088 1.00 34.01 H new ATOM 0 HH TYR A 7 -5.174 -3.353 -2.007 1.00 71.01 H new ATOM 128 N PRO A 8 0.016 -3.696 -8.851 1.00 71.14 N ATOM 129 CA PRO A 8 0.452 -3.908 -10.235 1.00 41.23 C ATOM 130 C PRO A 8 -0.141 -2.881 -11.193 1.00 42.12 C ATOM 131 O PRO A 8 0.375 -2.672 -12.290 1.00 61.33 O ATOM 132 CB PRO A 8 -0.070 -5.309 -10.561 1.00 74.33 C ATOM 133 CG PRO A 8 -1.233 -5.502 -9.649 1.00 44.51 C ATOM 134 CD PRO A 8 -0.898 -4.753 -8.388 1.00 32.21 C ATOM 0 HA PRO A 8 1.532 -3.806 -10.343 1.00 41.23 H new ATOM 0 HB2 PRO A 8 -0.369 -5.387 -11.606 1.00 74.33 H new ATOM 0 HB3 PRO A 8 0.696 -6.066 -10.392 1.00 74.33 H new ATOM 0 HG2 PRO A 8 -2.149 -5.120 -10.099 1.00 44.51 H new ATOM 0 HG3 PRO A 8 -1.396 -6.560 -9.443 1.00 44.51 H new ATOM 0 HD2 PRO A 8 -1.790 -4.336 -7.919 1.00 32.21 H new ATOM 0 HD3 PRO A 8 -0.423 -5.400 -7.651 1.00 32.21 H new ATOM 142 N ASN A 9 -1.227 -2.243 -10.771 1.00 52.14 N ATOM 143 CA ASN A 9 -1.891 -1.238 -11.594 1.00 10.44 C ATOM 144 C ASN A 9 -1.018 0.005 -11.743 1.00 60.01 C ATOM 145 O ASN A 9 -1.210 0.805 -12.658 1.00 55.02 O ATOM 146 CB ASN A 9 -3.240 -0.856 -10.979 1.00 10.01 C ATOM 147 CG ASN A 9 -4.228 -0.361 -12.017 1.00 11.50 C ATOM 148 OD1 ASN A 9 -5.502 -0.678 -11.820 1.00 22.44 O flip ATOM 149 ND2 ASN A 9 -3.850 0.301 -12.985 1.00 0.53 N flip ATOM 0 H ASN A 9 -1.666 -2.403 -9.865 1.00 52.14 H new ATOM 0 HA ASN A 9 -2.057 -1.665 -12.583 1.00 10.44 H new ATOM 0 HB2 ASN A 9 -3.660 -1.721 -10.465 1.00 10.01 H new ATOM 0 HB3 ASN A 9 -3.088 -0.081 -10.228 1.00 10.01 H new ATOM 0 HD21 ASN A 9 -2.860 0.522 -13.097 1.00 0.53 H new ATOM 0 HD22 ASN A 9 -4.527 0.628 -13.674 1.00 0.53 H new ATOM 156 N GLY A 10 -0.056 0.159 -10.838 1.00 60.13 N ATOM 157 CA GLY A 10 0.833 1.305 -10.888 1.00 73.31 C ATOM 158 C GLY A 10 0.525 2.324 -9.809 1.00 23.32 C ATOM 159 O GLY A 10 1.112 3.405 -9.782 1.00 2.14 O ATOM 0 H GLY A 10 0.123 -0.489 -10.071 1.00 60.13 H new ATOM 0 HA2 GLY A 10 1.864 0.967 -10.781 1.00 73.31 H new ATOM 0 HA3 GLY A 10 0.754 1.780 -11.866 1.00 73.31 H new ATOM 163 N SER A 11 -0.398 1.979 -8.918 1.00 33.14 N ATOM 164 CA SER A 11 -0.787 2.874 -7.834 1.00 5.15 C ATOM 165 C SER A 11 -0.404 2.285 -6.479 1.00 50.42 C ATOM 166 O SER A 11 -0.070 1.105 -6.376 1.00 14.34 O ATOM 167 CB SER A 11 -2.293 3.141 -7.880 1.00 3.42 C ATOM 168 OG SER A 11 -2.682 4.042 -6.858 1.00 0.23 O ATOM 0 H SER A 11 -0.891 1.086 -8.925 1.00 33.14 H new ATOM 0 HA SER A 11 -0.254 3.816 -7.965 1.00 5.15 H new ATOM 0 HB2 SER A 11 -2.563 3.551 -8.853 1.00 3.42 H new ATOM 0 HB3 SER A 11 -2.836 2.202 -7.768 1.00 3.42 H new ATOM 0 HG SER A 11 -3.648 4.198 -6.910 1.00 0.23 H new ATOM 174 N ILE A 12 -0.455 3.117 -5.444 1.00 50.10 N ATOM 175 CA ILE A 12 -0.115 2.680 -4.097 1.00 13.34 C ATOM 176 C ILE A 12 -1.308 2.819 -3.156 1.00 0.10 C ATOM 177 O ILE A 12 -2.033 3.812 -3.200 1.00 12.11 O ATOM 178 CB ILE A 12 1.069 3.482 -3.526 1.00 50.53 C ATOM 179 CG1 ILE A 12 2.252 3.447 -4.496 1.00 70.05 C ATOM 180 CG2 ILE A 12 1.476 2.933 -2.167 1.00 23.12 C ATOM 181 CD1 ILE A 12 2.230 4.564 -5.517 1.00 34.40 C ATOM 0 H ILE A 12 -0.729 4.097 -5.513 1.00 50.10 H new ATOM 0 HA ILE A 12 0.169 1.630 -4.169 1.00 13.34 H new ATOM 0 HB ILE A 12 0.758 4.519 -3.398 1.00 50.53 H new ATOM 0 HG12 ILE A 12 3.180 3.504 -3.927 1.00 70.05 H new ATOM 0 HG13 ILE A 12 2.256 2.490 -5.017 1.00 70.05 H new ATOM 0 HG21 ILE A 12 2.314 3.511 -1.777 1.00 23.12 H new ATOM 0 HG22 ILE A 12 0.634 3.005 -1.478 1.00 23.12 H new ATOM 0 HG23 ILE A 12 1.772 1.889 -2.270 1.00 23.12 H new ATOM 0 HD11 ILE A 12 3.098 4.476 -6.171 1.00 34.40 H new ATOM 0 HD12 ILE A 12 1.319 4.495 -6.112 1.00 34.40 H new ATOM 0 HD13 ILE A 12 2.257 5.526 -5.005 1.00 34.40 H new