USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.11! C(o=-1.1!,f=-3.5!) USER MOD Single : A 14 SER OG : rot -54:sc= 0.022 USER MOD ----------------------------------------------------------------- ATOM 74 N LYS A 6 -13.864 0.757 1.027 1.00 0.00 N ATOM 75 CA LYS A 6 -13.030 1.825 0.408 1.00 0.00 C ATOM 76 C LYS A 6 -11.772 2.052 1.251 1.00 0.00 C ATOM 77 O LYS A 6 -11.511 3.148 1.708 1.00 0.00 O ATOM 78 CB LYS A 6 -13.836 3.126 0.339 1.00 0.00 C ATOM 79 CG LYS A 6 -14.649 3.158 -0.957 1.00 0.00 C ATOM 80 CD LYS A 6 -13.791 3.732 -2.086 1.00 0.00 C ATOM 81 CE LYS A 6 -13.366 5.160 -1.734 1.00 0.00 C ATOM 82 NZ LYS A 6 -12.824 5.723 -3.002 1.00 0.00 N ATOM 0 HA LYS A 6 -12.741 1.519 -0.597 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.501 3.200 1.199 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.165 3.984 0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -14.982 2.152 -1.215 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -15.544 3.765 -0.822 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.911 3.108 -2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.352 3.729 -3.020 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.211 5.745 -1.371 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.613 5.165 -0.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.511 6.702 -2.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.017 5.149 -3.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.565 5.712 -3.732 1.00 0.00 H new ATOM 96 N GLU A 7 -10.987 1.029 1.459 1.00 0.00 N ATOM 97 CA GLU A 7 -9.745 1.201 2.267 1.00 0.00 C ATOM 98 C GLU A 7 -8.674 0.232 1.777 1.00 0.00 C ATOM 99 O GLU A 7 -7.744 -0.083 2.488 1.00 0.00 O ATOM 100 CB GLU A 7 -10.046 0.938 3.744 1.00 0.00 C ATOM 101 CG GLU A 7 -9.026 1.677 4.613 1.00 0.00 C ATOM 102 CD GLU A 7 -9.618 1.918 6.003 1.00 0.00 C ATOM 103 OE1 GLU A 7 -10.406 1.094 6.439 1.00 0.00 O ATOM 104 OE2 GLU A 7 -9.276 2.921 6.606 1.00 0.00 O ATOM 0 H GLU A 7 -11.151 0.086 1.106 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.383 2.223 2.154 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.055 1.272 3.985 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.007 -0.132 3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.109 1.093 4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.759 2.627 4.150 1.00 0.00 H new ATOM 111 N ASN A 8 -8.815 -0.201 0.550 1.00 0.00 N ATOM 112 CA ASN A 8 -7.862 -1.135 -0.110 1.00 0.00 C ATOM 113 C ASN A 8 -6.828 -1.681 0.869 1.00 0.00 C ATOM 114 O ASN A 8 -5.639 -1.498 0.708 1.00 0.00 O ATOM 115 CB ASN A 8 -7.167 -0.387 -1.238 1.00 0.00 C ATOM 116 CG ASN A 8 -8.107 0.674 -1.821 1.00 0.00 C ATOM 117 OD1 ASN A 8 -8.493 1.603 -1.139 1.00 0.00 O ATOM 118 ND2 ASN A 8 -8.495 0.571 -3.063 1.00 0.00 N ATOM 0 H ASN A 8 -9.595 0.073 -0.048 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.417 -1.990 -0.496 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.258 0.086 -0.866 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.866 -1.086 -2.018 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.122 1.270 -3.461 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.171 -0.209 -3.635 1.00 0.00 H new ATOM 125 N ILE A 9 -7.285 -2.349 1.885 1.00 0.00 N ATOM 126 CA ILE A 9 -6.347 -2.919 2.893 1.00 0.00 C ATOM 127 C ILE A 9 -5.240 -3.707 2.195 1.00 0.00 C ATOM 128 O ILE A 9 -4.308 -3.139 1.662 1.00 0.00 O ATOM 129 CB ILE A 9 -7.126 -3.829 3.845 1.00 0.00 C ATOM 130 CG1 ILE A 9 -8.192 -3.004 4.576 1.00 0.00 C ATOM 131 CG2 ILE A 9 -6.169 -4.457 4.861 1.00 0.00 C ATOM 132 CD1 ILE A 9 -7.535 -2.161 5.674 1.00 0.00 C ATOM 0 H ILE A 9 -8.273 -2.528 2.065 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.887 -2.110 3.461 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.609 -4.623 3.275 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.711 -2.356 3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.941 -3.665 5.012 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.729 -5.104 5.536 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.416 -5.045 4.336 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.680 -3.670 5.435 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.297 -1.577 6.190 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.036 -2.817 6.387 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.803 -1.488 5.227 1.00 0.00 H new ATOM 144 N ILE A 10 -5.325 -5.005 2.195 1.00 0.00 N ATOM 145 CA ILE A 10 -4.268 -5.813 1.542 1.00 0.00 C ATOM 146 C ILE A 10 -2.906 -5.402 2.115 1.00 0.00 C ATOM 147 O ILE A 10 -2.793 -4.423 2.825 1.00 0.00 O ATOM 148 CB ILE A 10 -4.307 -5.550 0.039 1.00 0.00 C ATOM 149 CG1 ILE A 10 -5.561 -6.202 -0.548 1.00 0.00 C ATOM 150 CG2 ILE A 10 -3.062 -6.138 -0.625 1.00 0.00 C ATOM 151 CD1 ILE A 10 -6.786 -5.355 -0.196 1.00 0.00 C ATOM 0 H ILE A 10 -6.082 -5.540 2.620 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.429 -6.875 1.726 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.330 -4.476 -0.143 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.465 -6.291 -1.630 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.678 -7.212 -0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.097 -5.946 -1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.171 -5.674 -0.202 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.029 -7.213 -0.449 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.680 -5.818 -0.613 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.883 -5.289 0.888 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.668 -4.354 -0.611 1.00 0.00 H new ATOM 163 N PHE A 11 -1.873 -6.140 1.828 1.00 0.00 N ATOM 164 CA PHE A 11 -0.537 -5.777 2.367 1.00 0.00 C ATOM 165 C PHE A 11 0.139 -4.787 1.421 1.00 0.00 C ATOM 166 O PHE A 11 1.280 -4.961 1.040 1.00 0.00 O ATOM 167 CB PHE A 11 0.322 -7.036 2.483 1.00 0.00 C ATOM 168 CG PHE A 11 0.559 -7.344 3.940 1.00 0.00 C ATOM 169 CD1 PHE A 11 -0.520 -7.386 4.829 1.00 0.00 C ATOM 170 CD2 PHE A 11 1.857 -7.586 4.402 1.00 0.00 C ATOM 171 CE1 PHE A 11 -0.302 -7.670 6.181 1.00 0.00 C ATOM 172 CE2 PHE A 11 2.077 -7.871 5.754 1.00 0.00 C ATOM 173 CZ PHE A 11 0.997 -7.913 6.645 1.00 0.00 C ATOM 0 H PHE A 11 -1.896 -6.977 1.245 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.651 -5.322 3.351 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.176 -7.876 1.998 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.273 -6.890 1.971 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.522 -7.199 4.471 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.690 -7.553 3.715 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.135 -7.702 6.867 1.00 0.00 H new ATOM 0 HE2 PHE A 11 3.079 -8.059 6.110 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.166 -8.133 7.689 1.00 0.00 H new ATOM 183 N GLY A 12 -0.553 -3.751 1.026 1.00 0.00 N ATOM 184 CA GLY A 12 0.076 -2.771 0.092 1.00 0.00 C ATOM 185 C GLY A 12 -0.541 -1.383 0.262 1.00 0.00 C ATOM 186 O GLY A 12 -0.341 -0.507 -0.554 1.00 0.00 O ATOM 0 H GLY A 12 -1.512 -3.542 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.149 -2.722 0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.054 -3.108 -0.937 1.00 0.00 H new ATOM 190 N VAL A 13 -1.291 -1.170 1.302 1.00 0.00 N ATOM 191 CA VAL A 13 -1.912 0.162 1.495 1.00 0.00 C ATOM 192 C VAL A 13 -1.031 1.027 2.391 1.00 0.00 C ATOM 193 O VAL A 13 -1.443 2.059 2.880 1.00 0.00 O ATOM 194 CB VAL A 13 -3.288 -0.018 2.128 1.00 0.00 C ATOM 195 CG1 VAL A 13 -3.132 -0.554 3.552 1.00 0.00 C ATOM 196 CG2 VAL A 13 -4.004 1.325 2.168 1.00 0.00 C ATOM 0 H VAL A 13 -1.500 -1.859 2.024 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.016 0.659 0.531 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.870 -0.726 1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.116 -0.682 4.002 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.618 -1.515 3.525 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.551 0.152 4.145 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.988 1.199 2.620 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.421 2.031 2.759 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.117 1.708 1.154 1.00 0.00 H new ATOM 206 N SER A 14 0.180 0.612 2.592 1.00 0.00 N ATOM 207 CA SER A 14 1.115 1.400 3.448 1.00 0.00 C ATOM 208 C SER A 14 2.450 0.662 3.618 1.00 0.00 C ATOM 209 O SER A 14 3.158 0.871 4.582 1.00 0.00 O ATOM 210 CB SER A 14 0.484 1.595 4.821 1.00 0.00 C ATOM 211 OG SER A 14 1.028 2.757 5.433 1.00 0.00 O ATOM 0 H SER A 14 0.572 -0.245 2.200 1.00 0.00 H new ATOM 0 HA SER A 14 1.301 2.361 2.969 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.597 1.694 4.725 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.670 0.721 5.446 1.00 0.00 H new ATOM 0 HG SER A 14 2.006 2.692 5.448 1.00 0.00 H new