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 90:sc= 0.774 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.122 X(o=0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LYS A 7 -6.082 -2.198 -0.724 1.00 0.00 N ATOM 104 CA LYS A 7 -5.082 -1.757 -1.739 1.00 0.00 C ATOM 105 C LYS A 7 -4.012 -0.752 -1.196 1.00 0.00 C ATOM 106 O LYS A 7 -2.836 -0.899 -1.539 1.00 0.00 O ATOM 107 CB LYS A 7 -5.753 -1.274 -3.054 1.00 0.00 C ATOM 108 CG LYS A 7 -6.639 -0.008 -2.991 1.00 0.00 C ATOM 109 CD LYS A 7 -7.085 0.473 -4.385 1.00 0.00 C ATOM 110 CE LYS A 7 -7.913 1.768 -4.328 1.00 0.00 C ATOM 111 NZ LYS A 7 -8.382 2.168 -5.666 1.00 0.00 N ATOM 0 HA LYS A 7 -4.511 -2.653 -1.985 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.965 -1.095 -3.785 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.364 -2.091 -3.438 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.520 -0.215 -2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.089 0.791 -2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.205 0.636 -5.008 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.674 -0.309 -4.864 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.769 1.625 -3.669 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.310 2.568 -3.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.937 3.045 -5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.563 2.328 -6.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.977 1.414 -6.065 1.00 0.00 H new ATOM 124 N MET A 8 -4.395 0.230 -0.350 1.00 0.00 N ATOM 125 CA MET A 8 -3.453 1.207 0.256 1.00 0.00 C ATOM 126 C MET A 8 -2.466 0.649 1.331 1.00 0.00 C ATOM 127 O MET A 8 -1.445 1.302 1.570 1.00 0.00 O ATOM 128 CB MET A 8 -4.185 2.475 0.741 1.00 0.00 C ATOM 129 CG MET A 8 -4.949 3.305 -0.316 1.00 0.00 C ATOM 130 SD MET A 8 -4.113 3.340 -1.925 1.00 0.00 S ATOM 131 CE MET A 8 -2.762 4.501 -1.624 1.00 0.00 C ATOM 0 H MET A 8 -5.365 0.370 -0.066 1.00 0.00 H new ATOM 0 HA MET A 8 -2.792 1.474 -0.569 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.894 2.179 1.514 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.451 3.127 1.215 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.950 2.892 -0.441 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.069 4.325 0.048 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.170 4.614 -2.532 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.172 5.469 -1.335 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.128 4.122 -0.823 1.00 0.00 H new ATOM 141 N PHE A 9 -2.726 -0.519 1.969 1.00 0.00 N ATOM 142 CA PHE A 9 -1.801 -1.131 2.964 1.00 0.00 C ATOM 143 C PHE A 9 -0.491 -1.615 2.269 1.00 0.00 C ATOM 144 O PHE A 9 0.585 -1.130 2.621 1.00 0.00 O ATOM 145 CB PHE A 9 -2.542 -2.230 3.783 1.00 0.00 C ATOM 146 CG PHE A 9 -1.707 -2.877 4.907 1.00 0.00 C ATOM 147 CD1 PHE A 9 -1.552 -2.230 6.138 1.00 0.00 C ATOM 148 CD2 PHE A 9 -1.063 -4.102 4.691 1.00 0.00 C ATOM 149 CE1 PHE A 9 -0.765 -2.800 7.137 1.00 0.00 C ATOM 150 CE2 PHE A 9 -0.275 -4.668 5.690 1.00 0.00 C ATOM 151 CZ PHE A 9 -0.129 -4.018 6.913 1.00 0.00 C ATOM 0 H PHE A 9 -3.575 -1.062 1.812 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.484 -0.383 3.691 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.438 -1.792 4.222 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.871 -3.012 3.099 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.044 -1.285 6.315 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.178 -4.610 3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.648 -2.297 8.085 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.223 -5.611 5.516 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.479 -4.460 7.689 1.00 0.00 H new ATOM 161 N LYS A 10 -0.596 -2.530 1.283 1.00 0.00 N ATOM 162 CA LYS A 10 0.582 -3.035 0.509 1.00 0.00 C ATOM 163 C LYS A 10 1.278 -1.979 -0.405 1.00 0.00 C ATOM 164 O LYS A 10 2.501 -2.048 -0.551 1.00 0.00 O ATOM 165 CB LYS A 10 0.228 -4.307 -0.340 1.00 0.00 C ATOM 166 CG LYS A 10 -0.207 -5.555 0.469 1.00 0.00 C ATOM 167 CD LYS A 10 -0.689 -6.708 -0.433 1.00 0.00 C ATOM 168 CE LYS A 10 -1.113 -7.952 0.369 1.00 0.00 C ATOM 169 NZ LYS A 10 -1.571 -9.036 -0.518 1.00 0.00 N ATOM 0 H LYS A 10 -1.484 -2.942 0.995 1.00 0.00 H new ATOM 0 HA LYS A 10 1.303 -3.294 1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.573 -4.048 -1.032 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.097 -4.572 -0.943 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.630 -5.899 1.076 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.006 -5.278 1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.530 -6.365 -1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.108 -6.981 -1.124 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.274 -8.302 0.970 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.911 -7.685 1.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.849 -9.859 0.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.387 -8.709 -1.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.800 -9.307 -1.162 1.00 0.00 H new ATOM 182 N THR A 11 0.543 -1.017 -1.008 1.00 0.00 N ATOM 183 CA THR A 11 1.127 0.059 -1.855 1.00 0.00 C ATOM 184 C THR A 11 2.087 0.980 -1.030 1.00 0.00 C ATOM 185 O THR A 11 3.262 1.108 -1.377 1.00 0.00 O ATOM 186 CB THR A 11 -0.011 0.817 -2.608 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.782 -0.094 -3.387 1.00 0.00 O ATOM 188 CG2 THR A 11 0.481 1.908 -3.572 1.00 0.00 C ATOM 0 H THR A 11 -0.472 -0.961 -0.924 1.00 0.00 H new ATOM 0 HA THR A 11 1.763 -0.381 -2.623 1.00 0.00 H new ATOM 0 HB THR A 11 -0.592 1.291 -1.817 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.523 -0.440 -2.847 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.375 2.383 -4.052 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.047 2.656 -3.017 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.121 1.460 -4.332 1.00 0.00 H new ATOM 196 N ASN A 12 1.580 1.572 0.066 1.00 0.00 N ATOM 197 CA ASN A 12 2.360 2.434 0.984 1.00 0.00 C ATOM 198 C ASN A 12 3.482 1.700 1.794 1.00 0.00 C ATOM 199 O ASN A 12 4.558 2.281 1.965 1.00 0.00 O ATOM 200 CB ASN A 12 1.339 3.176 1.901 1.00 0.00 C ATOM 201 CG ASN A 12 1.918 4.384 2.665 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.161 5.446 2.092 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.149 4.251 3.963 1.00 0.00 N ATOM 0 H ASN A 12 0.605 1.466 0.346 1.00 0.00 H new ATOM 0 HA ASN A 12 2.933 3.143 0.386 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.503 3.517 1.290 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.937 2.465 2.623 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.531 5.032 4.496 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.945 3.367 4.429 1.00 0.00 H new ATOM 210 N GLU A 13 3.251 0.460 2.286 1.00 0.00 N ATOM 211 CA GLU A 13 4.247 -0.318 3.066 1.00 0.00 C ATOM 212 C GLU A 13 5.483 -0.786 2.240 1.00 0.00 C ATOM 213 O GLU A 13 6.616 -0.498 2.636 1.00 0.00 O ATOM 214 CB GLU A 13 3.501 -1.469 3.799 1.00 0.00 C ATOM 215 CG GLU A 13 4.326 -2.232 4.857 1.00 0.00 C ATOM 216 CD GLU A 13 3.484 -3.270 5.607 1.00 0.00 C ATOM 217 OE1 GLU A 13 3.288 -4.412 5.193 1.00 0.00 O ATOM 218 OE2 GLU A 13 2.978 -2.776 6.782 1.00 0.00 O ATOM 0 H GLU A 13 2.367 -0.032 2.154 1.00 0.00 H new ATOM 0 HA GLU A 13 4.701 0.339 3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.617 -1.054 4.284 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.150 -2.183 3.054 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.166 -2.729 4.372 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.745 -1.522 5.570 1.00 0.00 H new ATOM 226 N ASN A 14 5.257 -1.479 1.108 1.00 0.00 N ATOM 227 CA ASN A 14 6.335 -1.990 0.219 1.00 0.00 C ATOM 228 C ASN A 14 7.169 -0.892 -0.504 1.00 0.00 C ATOM 229 O ASN A 14 8.402 -0.945 -0.462 1.00 0.00 O ATOM 230 CB ASN A 14 5.798 -3.055 -0.780 1.00 0.00 C ATOM 231 CG ASN A 14 5.422 -4.412 -0.146 1.00 0.00 C ATOM 232 OD1 ASN A 14 6.291 -5.212 0.200 1.00 0.00 O ATOM 233 ND2 ASN A 14 4.141 -4.704 0.020 1.00 0.00 N ATOM 0 H ASN A 14 4.319 -1.705 0.777 1.00 0.00 H new ATOM 0 HA ASN A 14 7.043 -2.473 0.893 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.920 -2.650 -1.283 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.554 -3.226 -1.547 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.871 -5.595 0.436 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.425 -4.038 -0.268 1.00 0.00 H new