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 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 1.694 -1.254 0.529 1.00 74.34 N ATOM 70 CA LYS A 5 1.711 -2.323 -0.462 1.00 54.03 C ATOM 71 C LYS A 5 1.586 -1.759 -1.874 1.00 51.45 C ATOM 72 O LYS A 5 0.758 -0.885 -2.134 1.00 22.11 O ATOM 73 CB LYS A 5 0.574 -3.313 -0.195 1.00 43.31 C ATOM 74 CG LYS A 5 0.737 -4.090 1.099 1.00 72.41 C ATOM 75 CD LYS A 5 -0.592 -4.636 1.592 1.00 14.03 C ATOM 76 CE LYS A 5 -0.901 -5.992 0.977 1.00 21.41 C ATOM 77 NZ LYS A 5 -2.033 -6.671 1.668 1.00 1.51 N ATOM 0 HA LYS A 5 2.665 -2.844 -0.381 1.00 54.03 H new ATOM 0 HB2 LYS A 5 -0.371 -2.770 -0.166 1.00 43.31 H new ATOM 0 HB3 LYS A 5 0.513 -4.016 -1.026 1.00 43.31 H new ATOM 0 HG2 LYS A 5 1.435 -4.913 0.945 1.00 72.41 H new ATOM 0 HG3 LYS A 5 1.171 -3.443 1.861 1.00 72.41 H new ATOM 0 HD2 LYS A 5 -0.569 -4.725 2.678 1.00 14.03 H new ATOM 0 HD3 LYS A 5 -1.389 -3.934 1.346 1.00 14.03 H new ATOM 0 HE2 LYS A 5 -1.143 -5.865 -0.078 1.00 21.41 H new ATOM 0 HE3 LYS A 5 -0.014 -6.624 1.027 1.00 21.41 H new ATOM 0 HZ1 LYS A 5 -2.212 -7.592 1.219 1.00 1.51 H new ATOM 0 HZ2 LYS A 5 -1.792 -6.815 2.669 1.00 1.51 H new ATOM 0 HZ3 LYS A 5 -2.886 -6.081 1.599 1.00 1.51 H new ATOM 91 N VAL A 6 2.412 -2.265 -2.784 1.00 74.05 N ATOM 92 CA VAL A 6 2.392 -1.814 -4.170 1.00 50.55 C ATOM 93 C VAL A 6 1.437 -2.655 -5.009 1.00 73.00 C ATOM 94 O VAL A 6 1.473 -3.885 -4.964 1.00 22.15 O ATOM 95 CB VAL A 6 3.797 -1.870 -4.800 1.00 34.55 C ATOM 96 CG1 VAL A 6 3.755 -1.396 -6.244 1.00 0.10 C ATOM 97 CG2 VAL A 6 4.779 -1.042 -3.985 1.00 55.32 C ATOM 0 H VAL A 6 3.104 -2.988 -2.586 1.00 74.05 H new ATOM 0 HA VAL A 6 2.047 -0.780 -4.160 1.00 50.55 H new ATOM 0 HB VAL A 6 4.138 -2.905 -4.794 1.00 34.55 H new ATOM 0 HG11 VAL A 6 4.757 -1.443 -6.672 1.00 0.10 H new ATOM 0 HG12 VAL A 6 3.085 -2.036 -6.818 1.00 0.10 H new ATOM 0 HG13 VAL A 6 3.393 -0.368 -6.279 1.00 0.10 H new ATOM 0 HG21 VAL A 6 5.766 -1.093 -4.444 1.00 55.32 H new ATOM 0 HG22 VAL A 6 4.445 -0.005 -3.957 1.00 55.32 H new ATOM 0 HG23 VAL A 6 4.831 -1.434 -2.969 1.00 55.32 H new ATOM 107 N TYR A 7 0.583 -1.985 -5.775 1.00 42.41 N ATOM 108 CA TYR A 7 -0.383 -2.671 -6.624 1.00 51.30 C ATOM 109 C TYR A 7 0.104 -2.727 -8.068 1.00 75.43 C ATOM 110 O TYR A 7 0.973 -1.964 -8.488 1.00 3.41 O ATOM 111 CB TYR A 7 -1.741 -1.967 -6.558 1.00 3.01 C ATOM 112 CG TYR A 7 -2.640 -2.487 -5.460 1.00 25.45 C ATOM 113 CD1 TYR A 7 -2.184 -2.581 -4.149 1.00 71.51 C ATOM 114 CD2 TYR A 7 -3.943 -2.886 -5.730 1.00 43.51 C ATOM 115 CE1 TYR A 7 -3.002 -3.057 -3.142 1.00 23.33 C ATOM 116 CE2 TYR A 7 -4.767 -3.360 -4.729 1.00 73.13 C ATOM 117 CZ TYR A 7 -4.292 -3.444 -3.437 1.00 75.22 C ATOM 118 OH TYR A 7 -5.111 -3.918 -2.437 1.00 45.23 O ATOM 0 H TYR A 7 0.540 -0.967 -5.825 1.00 42.41 H new ATOM 0 HA TYR A 7 -0.492 -3.692 -6.257 1.00 51.30 H new ATOM 0 HB2 TYR A 7 -1.580 -0.899 -6.409 1.00 3.01 H new ATOM 0 HB3 TYR A 7 -2.248 -2.083 -7.516 1.00 3.01 H new ATOM 0 HD1 TYR A 7 -1.175 -2.277 -3.914 1.00 71.51 H new ATOM 0 HD2 TYR A 7 -4.318 -2.824 -6.741 1.00 43.51 H new ATOM 0 HE1 TYR A 7 -2.633 -3.125 -2.129 1.00 23.33 H new ATOM 0 HE2 TYR A 7 -5.778 -3.663 -4.956 1.00 73.13 H new ATOM 0 HH TYR A 7 -5.987 -4.146 -2.812 1.00 45.23 H new ATOM 128 N PRO A 8 -0.472 -3.654 -8.850 1.00 33.25 N ATOM 129 CA PRO A 8 -0.114 -3.833 -10.259 1.00 71.54 C ATOM 130 C PRO A 8 -0.581 -2.670 -11.129 1.00 20.32 C ATOM 131 O PRO A 8 -0.075 -2.464 -12.231 1.00 0.24 O ATOM 132 CB PRO A 8 -0.846 -5.120 -10.651 1.00 13.44 C ATOM 133 CG PRO A 8 -1.995 -5.203 -9.706 1.00 31.03 C ATOM 134 CD PRO A 8 -1.516 -4.597 -8.415 1.00 75.04 C ATOM 0 HA PRO A 8 0.966 -3.879 -10.402 1.00 71.54 H new ATOM 0 HB2 PRO A 8 -1.186 -5.083 -11.686 1.00 13.44 H new ATOM 0 HB3 PRO A 8 -0.195 -5.989 -10.560 1.00 13.44 H new ATOM 0 HG2 PRO A 8 -2.859 -4.663 -10.094 1.00 31.03 H new ATOM 0 HG3 PRO A 8 -2.306 -6.237 -9.560 1.00 31.03 H new ATOM 0 HD2 PRO A 8 -2.322 -4.089 -7.886 1.00 75.04 H new ATOM 0 HD3 PRO A 8 -1.118 -5.354 -7.739 1.00 75.04 H new ATOM 142 N ASN A 9 -1.550 -1.912 -10.625 1.00 2.54 N ATOM 143 CA ASN A 9 -2.085 -0.769 -11.355 1.00 42.10 C ATOM 144 C ASN A 9 -1.044 0.341 -11.465 1.00 51.23 C ATOM 145 O ASN A 9 -1.146 1.220 -12.321 1.00 61.33 O ATOM 146 CB ASN A 9 -3.343 -0.238 -10.664 1.00 24.03 C ATOM 147 CG ASN A 9 -4.419 -1.298 -10.529 1.00 43.24 C ATOM 148 OD1 ASN A 9 -5.001 -1.737 -11.522 1.00 14.32 O ATOM 149 ND2 ASN A 9 -4.688 -1.714 -9.297 1.00 73.41 N ATOM 0 H ASN A 9 -1.980 -2.069 -9.714 1.00 2.54 H new ATOM 0 HA ASN A 9 -2.345 -1.101 -12.360 1.00 42.10 H new ATOM 0 HB2 ASN A 9 -3.080 0.137 -9.675 1.00 24.03 H new ATOM 0 HB3 ASN A 9 -3.737 0.606 -11.231 1.00 24.03 H new ATOM 0 HD21 ASN A 9 -5.402 -2.426 -9.144 1.00 73.41 H new ATOM 0 HD22 ASN A 9 -4.180 -1.322 -8.504 1.00 73.41 H new ATOM 156 N GLY A 10 -0.042 0.296 -10.592 1.00 60.12 N ATOM 157 CA GLY A 10 1.003 1.302 -10.608 1.00 52.33 C ATOM 158 C GLY A 10 0.881 2.282 -9.458 1.00 2.21 C ATOM 159 O GLY A 10 1.621 3.263 -9.389 1.00 1.11 O ATOM 0 H GLY A 10 0.064 -0.420 -9.873 1.00 60.12 H new ATOM 0 HA2 GLY A 10 1.976 0.812 -10.562 1.00 52.33 H new ATOM 0 HA3 GLY A 10 0.964 1.847 -11.551 1.00 52.33 H new ATOM 163 N SER A 11 -0.055 2.016 -8.553 1.00 2.13 N ATOM 164 CA SER A 11 -0.274 2.886 -7.402 1.00 31.33 C ATOM 165 C SER A 11 0.034 2.151 -6.100 1.00 61.35 C ATOM 166 O SER A 11 0.211 0.933 -6.089 1.00 72.31 O ATOM 167 CB SER A 11 -1.717 3.392 -7.386 1.00 72.22 C ATOM 168 OG SER A 11 -1.810 4.646 -6.734 1.00 73.00 O ATOM 0 H SER A 11 -0.674 1.206 -8.594 1.00 2.13 H new ATOM 0 HA SER A 11 0.401 3.738 -7.487 1.00 31.33 H new ATOM 0 HB2 SER A 11 -2.086 3.482 -8.408 1.00 72.22 H new ATOM 0 HB3 SER A 11 -2.354 2.667 -6.880 1.00 72.22 H new ATOM 0 HG SER A 11 -2.742 4.949 -6.739 1.00 73.00 H new ATOM 174 N ILE A 12 0.097 2.902 -5.006 1.00 10.11 N ATOM 175 CA ILE A 12 0.382 2.323 -3.698 1.00 72.04 C ATOM 176 C ILE A 12 -0.802 2.492 -2.753 1.00 74.41 C ATOM 177 O ILE A 12 -1.493 3.511 -2.780 1.00 40.15 O ATOM 178 CB ILE A 12 1.629 2.962 -3.060 1.00 43.21 C ATOM 179 CG1 ILE A 12 2.818 2.883 -4.020 1.00 70.45 C ATOM 180 CG2 ILE A 12 1.959 2.277 -1.742 1.00 50.05 C ATOM 181 CD1 ILE A 12 4.024 3.669 -3.556 1.00 10.22 C ATOM 0 H ILE A 12 -0.045 3.912 -4.999 1.00 10.11 H new ATOM 0 HA ILE A 12 0.569 1.261 -3.856 1.00 72.04 H new ATOM 0 HB ILE A 12 1.418 4.012 -2.859 1.00 43.21 H new ATOM 0 HG12 ILE A 12 3.103 1.839 -4.147 1.00 70.45 H new ATOM 0 HG13 ILE A 12 2.509 3.251 -4.998 1.00 70.45 H new ATOM 0 HG21 ILE A 12 2.843 2.740 -1.303 1.00 50.05 H new ATOM 0 HG22 ILE A 12 1.117 2.381 -1.057 1.00 50.05 H new ATOM 0 HG23 ILE A 12 2.154 1.219 -1.920 1.00 50.05 H new ATOM 0 HD11 ILE A 12 4.827 3.567 -4.285 1.00 10.22 H new ATOM 0 HD12 ILE A 12 3.756 4.721 -3.456 1.00 10.22 H new ATOM 0 HD13 ILE A 12 4.359 3.286 -2.592 1.00 10.22 H new