USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 92:sc= 0.844 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 103 N LYS A 7 -6.944 -1.160 1.496 1.00 0.00 N ATOM 104 CA LYS A 7 -5.766 -2.050 1.697 1.00 0.00 C ATOM 105 C LYS A 7 -4.553 -1.750 0.757 1.00 0.00 C ATOM 106 O LYS A 7 -3.420 -1.743 1.245 1.00 0.00 O ATOM 107 CB LYS A 7 -6.169 -3.552 1.705 1.00 0.00 C ATOM 108 CG LYS A 7 -6.821 -4.127 0.427 1.00 0.00 C ATOM 109 CD LYS A 7 -7.147 -5.629 0.535 1.00 0.00 C ATOM 110 CE LYS A 7 -7.837 -6.175 -0.728 1.00 0.00 C ATOM 111 NZ LYS A 7 -8.137 -7.613 -0.600 1.00 0.00 N ATOM 0 HA LYS A 7 -5.393 -1.809 2.692 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.275 -4.138 1.918 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.859 -3.710 2.534 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.738 -3.577 0.216 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.152 -3.967 -0.418 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.226 -6.185 0.711 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.791 -5.796 1.398 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.760 -5.624 -0.907 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.196 -6.012 -1.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.601 -7.949 -1.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.253 -8.140 -0.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.769 -7.765 0.212 1.00 0.00 H new ATOM 124 N MET A 8 -4.766 -1.486 -0.551 1.00 0.00 N ATOM 125 CA MET A 8 -3.676 -1.192 -1.519 1.00 0.00 C ATOM 126 C MET A 8 -2.963 0.190 -1.389 1.00 0.00 C ATOM 127 O MET A 8 -1.827 0.292 -1.863 1.00 0.00 O ATOM 128 CB MET A 8 -4.107 -1.482 -2.973 1.00 0.00 C ATOM 129 CG MET A 8 -4.556 -2.918 -3.317 1.00 0.00 C ATOM 130 SD MET A 8 -3.561 -4.163 -2.464 1.00 0.00 S ATOM 131 CE MET A 8 -4.237 -5.678 -3.171 1.00 0.00 C ATOM 0 H MET A 8 -5.696 -1.470 -0.969 1.00 0.00 H new ATOM 0 HA MET A 8 -2.896 -1.895 -1.227 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.926 -0.807 -3.221 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.273 -1.226 -3.627 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.604 -3.044 -3.046 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.484 -3.072 -4.394 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.724 -6.540 -2.743 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.302 -5.741 -2.946 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.094 -5.671 -4.252 1.00 0.00 H new ATOM 141 N PHE A 9 -3.570 1.235 -0.775 1.00 0.00 N ATOM 142 CA PHE A 9 -2.905 2.557 -0.583 1.00 0.00 C ATOM 143 C PHE A 9 -1.726 2.443 0.432 1.00 0.00 C ATOM 144 O PHE A 9 -0.592 2.750 0.063 1.00 0.00 O ATOM 145 CB PHE A 9 -3.952 3.651 -0.226 1.00 0.00 C ATOM 146 CG PHE A 9 -3.399 5.088 -0.155 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.252 5.848 -1.321 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.017 5.638 1.075 1.00 0.00 C ATOM 149 CE1 PHE A 9 -2.729 7.138 -1.257 1.00 0.00 C ATOM 150 CE2 PHE A 9 -2.495 6.927 1.136 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.353 7.677 -0.029 1.00 0.00 C ATOM 0 H PHE A 9 -4.519 1.193 -0.403 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.452 2.876 -1.521 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.751 3.622 -0.967 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.400 3.403 0.736 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.545 5.433 -2.274 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.128 5.060 1.980 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.615 7.720 -2.160 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.200 7.346 2.087 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.951 8.678 0.020 1.00 0.00 H new ATOM 161 N LYS A 10 -1.994 1.982 1.670 1.00 0.00 N ATOM 162 CA LYS A 10 -0.938 1.785 2.713 1.00 0.00 C ATOM 163 C LYS A 10 0.086 0.646 2.419 1.00 0.00 C ATOM 164 O LYS A 10 1.252 0.803 2.793 1.00 0.00 O ATOM 165 CB LYS A 10 -1.553 1.572 4.142 1.00 0.00 C ATOM 166 CG LYS A 10 -2.375 2.758 4.705 1.00 0.00 C ATOM 167 CD LYS A 10 -3.078 2.414 6.036 1.00 0.00 C ATOM 168 CE LYS A 10 -3.936 3.548 6.633 1.00 0.00 C ATOM 169 NZ LYS A 10 -3.136 4.671 7.160 1.00 0.00 N ATOM 0 H LYS A 10 -2.933 1.735 1.984 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.378 2.719 2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.194 0.691 4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.742 1.354 4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.716 3.613 4.857 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.122 3.058 3.971 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.713 1.542 5.879 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.321 2.129 6.766 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.614 3.923 5.867 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.553 3.143 7.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.771 5.398 7.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.507 4.326 7.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.566 5.081 6.393 1.00 0.00 H new ATOM 182 N THR A 11 -0.309 -0.473 1.769 1.00 0.00 N ATOM 183 CA THR A 11 0.614 -1.584 1.405 1.00 0.00 C ATOM 184 C THR A 11 1.712 -1.113 0.395 1.00 0.00 C ATOM 185 O THR A 11 2.904 -1.257 0.677 1.00 0.00 O ATOM 186 CB THR A 11 -0.208 -2.827 0.942 1.00 0.00 C ATOM 187 OG1 THR A 11 -1.100 -3.236 1.976 1.00 0.00 O ATOM 188 CG2 THR A 11 0.640 -4.058 0.587 1.00 0.00 C ATOM 0 H THR A 11 -1.274 -0.635 1.481 1.00 0.00 H new ATOM 0 HA THR A 11 1.175 -1.900 2.285 1.00 0.00 H new ATOM 0 HB THR A 11 -0.724 -2.495 0.041 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.965 -2.791 1.857 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.014 -4.873 0.276 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.321 -3.808 -0.227 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.216 -4.367 1.459 1.00 0.00 H new ATOM 196 N ASN A 12 1.293 -0.535 -0.745 1.00 0.00 N ATOM 197 CA ASN A 12 2.199 0.009 -1.785 1.00 0.00 C ATOM 198 C ASN A 12 3.023 1.266 -1.337 1.00 0.00 C ATOM 199 O ASN A 12 4.215 1.327 -1.651 1.00 0.00 O ATOM 200 CB ASN A 12 1.342 0.273 -3.062 1.00 0.00 C ATOM 201 CG ASN A 12 2.162 0.488 -4.351 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.701 -0.455 -4.929 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.272 1.720 -4.824 1.00 0.00 N ATOM 0 H ASN A 12 0.305 -0.429 -0.977 1.00 0.00 H new ATOM 0 HA ASN A 12 2.975 -0.729 -1.991 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.668 -0.570 -3.212 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.720 1.152 -2.891 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.807 1.894 -5.675 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.821 2.495 -4.338 1.00 0.00 H new ATOM 210 N GLU A 13 2.415 2.245 -0.623 1.00 0.00 N ATOM 211 CA GLU A 13 3.104 3.474 -0.152 1.00 0.00 C ATOM 212 C GLU A 13 4.233 3.216 0.892 1.00 0.00 C ATOM 213 O GLU A 13 5.358 3.676 0.686 1.00 0.00 O ATOM 214 CB GLU A 13 2.030 4.495 0.318 1.00 0.00 C ATOM 215 CG GLU A 13 2.546 5.922 0.599 1.00 0.00 C ATOM 216 CD GLU A 13 1.412 6.888 0.955 1.00 0.00 C ATOM 217 OE1 GLU A 13 0.947 7.002 2.088 1.00 0.00 O ATOM 218 OE2 GLU A 13 0.979 7.603 -0.133 1.00 0.00 O ATOM 0 H GLU A 13 1.431 2.205 -0.357 1.00 0.00 H new ATOM 0 HA GLU A 13 3.654 3.903 -0.989 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.251 4.552 -0.443 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.562 4.112 1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.265 5.892 1.417 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.076 6.294 -0.278 1.00 0.00 H new ATOM 226 N ASN A 14 3.931 2.476 1.976 1.00 0.00 N ATOM 227 CA ASN A 14 4.915 2.109 3.033 1.00 0.00 C ATOM 228 C ASN A 14 6.100 1.218 2.544 1.00 0.00 C ATOM 229 O ASN A 14 7.254 1.517 2.865 1.00 0.00 O ATOM 230 CB ASN A 14 4.211 1.475 4.268 1.00 0.00 C ATOM 231 CG ASN A 14 3.231 2.377 5.057 1.00 0.00 C ATOM 232 OD1 ASN A 14 3.312 3.606 5.048 1.00 0.00 O ATOM 233 ND2 ASN A 14 2.296 1.776 5.776 1.00 0.00 N ATOM 0 H ASN A 14 2.995 2.110 2.151 1.00 0.00 H new ATOM 0 HA ASN A 14 5.371 3.054 3.329 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.665 0.594 3.931 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.982 1.128 4.956 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.639 2.331 6.325 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.232 0.758 5.781 1.00 0.00 H new