USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 107 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -1.45 K(o=-1.4,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 19 N LYS A 3 -5.499 -3.861 -0.222 1.00 0.00 N ATOM 20 CA LYS A 3 -4.385 -4.459 0.506 1.00 0.00 C ATOM 21 C LYS A 3 -3.145 -3.576 0.408 1.00 0.00 C ATOM 22 O LYS A 3 -2.209 -3.884 -0.329 1.00 0.00 O ATOM 23 CB LYS A 3 -4.073 -5.845 -0.064 1.00 0.00 C ATOM 24 CG LYS A 3 -4.905 -6.898 0.669 1.00 0.00 C ATOM 25 CD LYS A 3 -4.941 -8.186 -0.155 1.00 0.00 C ATOM 26 CE LYS A 3 -5.811 -9.224 0.555 1.00 0.00 C ATOM 27 NZ LYS A 3 -7.229 -9.060 0.127 1.00 0.00 N ATOM 0 HA LYS A 3 -4.669 -4.552 1.554 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.295 -5.869 -1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.011 -6.064 0.046 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.477 -7.095 1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.918 -6.529 0.830 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.338 -7.983 -1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.931 -8.573 -0.288 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.462 -10.229 0.318 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.730 -9.104 1.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.821 -9.766 0.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.558 -8.105 0.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.299 -9.195 -0.902 1.00 0.00 H new ATOM 41 N ARG A 4 -3.145 -2.479 1.158 1.00 0.00 N ATOM 42 CA ARG A 4 -2.013 -1.560 1.147 1.00 0.00 C ATOM 43 C ARG A 4 -0.699 -2.332 1.201 1.00 0.00 C ATOM 44 O ARG A 4 -0.573 -3.305 1.945 1.00 0.00 O ATOM 45 CB ARG A 4 -2.100 -0.609 2.342 1.00 0.00 C ATOM 46 CG ARG A 4 -2.010 -1.411 3.641 1.00 0.00 C ATOM 47 CD ARG A 4 -3.023 -0.865 4.649 1.00 0.00 C ATOM 48 NE ARG A 4 -4.369 -1.304 4.301 1.00 0.00 N ATOM 49 CZ ARG A 4 -5.330 -1.367 5.217 1.00 0.00 C ATOM 50 NH1 ARG A 4 -6.527 -1.764 4.880 1.00 0.00 N ATOM 51 NH2 ARG A 4 -5.077 -1.032 6.452 1.00 0.00 N ATOM 0 H ARG A 4 -3.909 -2.206 1.776 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.045 -0.983 0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.293 0.123 2.297 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.037 -0.053 2.310 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.208 -2.465 3.445 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.002 -1.347 4.051 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.769 -1.208 5.652 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.981 0.224 4.664 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.577 -1.567 3.338 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.724 -2.026 3.914 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.265 -1.813 5.583 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.142 -0.722 6.715 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.815 -1.080 7.155 1.00 0.00 H new ATOM 65 N PHE A 5 0.274 -1.892 0.407 1.00 0.00 N ATOM 66 CA PHE A 5 1.575 -2.551 0.369 1.00 0.00 C ATOM 67 C PHE A 5 2.701 -1.529 0.492 1.00 0.00 C ATOM 68 O PHE A 5 3.026 -0.830 -0.468 1.00 0.00 O ATOM 69 CB PHE A 5 1.725 -3.326 -0.941 1.00 0.00 C ATOM 70 CG PHE A 5 2.178 -4.735 -0.644 1.00 0.00 C ATOM 71 CD1 PHE A 5 3.541 -5.053 -0.674 1.00 0.00 C ATOM 72 CD2 PHE A 5 1.235 -5.724 -0.339 1.00 0.00 C ATOM 73 CE1 PHE A 5 3.961 -6.360 -0.398 1.00 0.00 C ATOM 74 CE2 PHE A 5 1.655 -7.030 -0.063 1.00 0.00 C ATOM 75 CZ PHE A 5 3.018 -7.349 -0.093 1.00 0.00 C ATOM 0 H PHE A 5 0.187 -1.088 -0.214 1.00 0.00 H new ATOM 0 HA PHE A 5 1.637 -3.241 1.210 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.776 -3.343 -1.476 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.447 -2.829 -1.589 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.268 -4.290 -0.910 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.183 -5.479 -0.317 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.013 -6.605 -0.420 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.927 -7.792 0.173 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.342 -8.357 0.119 1.00 0.00 H new ATOM 85 N ARG A 6 3.294 -1.449 1.679 1.00 0.00 N ATOM 86 CA ARG A 6 4.385 -0.512 1.918 1.00 0.00 C ATOM 87 C ARG A 6 5.727 -1.166 1.604 1.00 0.00 C ATOM 88 O ARG A 6 5.924 -2.354 1.861 1.00 0.00 O ATOM 89 CB ARG A 6 4.367 -0.053 3.377 1.00 0.00 C ATOM 90 CG ARG A 6 4.182 1.465 3.434 1.00 0.00 C ATOM 91 CD ARG A 6 4.065 1.910 4.893 1.00 0.00 C ATOM 92 NE ARG A 6 5.017 1.179 5.721 1.00 0.00 N ATOM 93 CZ ARG A 6 4.823 1.038 7.029 1.00 0.00 C ATOM 94 NH1 ARG A 6 5.690 0.379 7.749 1.00 0.00 N ATOM 95 NH2 ARG A 6 3.766 1.556 7.592 1.00 0.00 N ATOM 0 H ARG A 6 3.039 -2.018 2.486 1.00 0.00 H new ATOM 0 HA ARG A 6 4.251 0.350 1.265 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.559 -0.549 3.915 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.298 -0.335 3.869 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.026 1.963 2.957 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.288 1.754 2.882 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.252 2.981 4.970 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.051 1.737 5.253 1.00 0.00 H new ATOM 0 HE ARG A 6 5.845 0.769 5.290 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.515 -0.027 7.308 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.542 0.270 8.752 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.088 2.069 7.029 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.618 1.448 8.595 1.00 0.00 H new ATOM 109 N PHE A 7 6.647 -0.386 1.046 1.00 0.00 N ATOM 110 CA PHE A 7 7.965 -0.904 0.700 1.00 0.00 C ATOM 111 C PHE A 7 8.949 0.235 0.403 1.00 0.00 C ATOM 112 O PHE A 7 9.540 0.266 -0.676 1.00 0.00 O ATOM 113 CB PHE A 7 7.850 -1.804 -0.533 1.00 0.00 C ATOM 114 CG PHE A 7 9.014 -2.765 -0.565 1.00 0.00 C ATOM 115 CD1 PHE A 7 10.055 -2.573 -1.481 1.00 0.00 C ATOM 116 CD2 PHE A 7 9.053 -3.847 0.322 1.00 0.00 C ATOM 117 CE1 PHE A 7 11.134 -3.464 -1.511 1.00 0.00 C ATOM 118 CE2 PHE A 7 10.132 -4.738 0.293 1.00 0.00 C ATOM 119 CZ PHE A 7 11.173 -4.546 -0.624 1.00 0.00 C ATOM 0 H PHE A 7 6.506 0.600 0.825 1.00 0.00 H new ATOM 0 HA PHE A 7 8.342 -1.473 1.550 1.00 0.00 H new ATOM 0 HB2 PHE A 7 6.910 -2.355 -0.508 1.00 0.00 H new ATOM 0 HB3 PHE A 7 7.840 -1.198 -1.439 1.00 0.00 H new ATOM 0 HD1 PHE A 7 10.026 -1.737 -2.165 1.00 0.00 H new ATOM 0 HD2 PHE A 7 8.250 -3.994 1.029 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.936 -3.317 -2.219 1.00 0.00 H new ATOM 0 HE2 PHE A 7 10.162 -5.573 0.977 1.00 0.00 H new ATOM 0 HZ PHE A 7 12.006 -5.233 -0.647 1.00 0.00 H new ATOM 143 N PRO A 9 11.032 2.422 -1.160 1.00 0.00 N ATOM 144 CA PRO A 9 11.091 2.867 -2.587 1.00 0.00 C ATOM 145 C PRO A 9 9.918 2.332 -3.412 1.00 0.00 C ATOM 146 O PRO A 9 10.045 2.099 -4.614 1.00 0.00 O ATOM 147 CB PRO A 9 12.426 2.308 -3.096 1.00 0.00 C ATOM 148 CG PRO A 9 12.763 1.180 -2.181 1.00 0.00 C ATOM 149 CD PRO A 9 12.157 1.529 -0.824 1.00 0.00 C ATOM 0 HA PRO A 9 11.022 3.951 -2.676 1.00 0.00 H new ATOM 0 HB2 PRO A 9 12.340 1.964 -4.127 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.203 3.072 -3.079 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.358 0.241 -2.557 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.843 1.053 -2.103 1.00 0.00 H new ATOM 0 HD2 PRO A 9 11.817 0.638 -0.297 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.882 2.024 -0.178 1.00 0.00 H new ATOM 157 N GLU A 10 8.775 2.147 -2.759 1.00 0.00 N ATOM 158 CA GLU A 10 7.586 1.646 -3.438 1.00 0.00 C ATOM 159 C GLU A 10 6.443 1.471 -2.443 1.00 0.00 C ATOM 160 O GLU A 10 6.584 0.774 -1.439 1.00 0.00 O ATOM 161 CB GLU A 10 7.892 0.307 -4.112 1.00 0.00 C ATOM 162 CG GLU A 10 6.588 -0.457 -4.349 1.00 0.00 C ATOM 163 CD GLU A 10 6.789 -1.508 -5.435 1.00 0.00 C ATOM 164 OE1 GLU A 10 6.361 -2.632 -5.231 1.00 0.00 O ATOM 165 OE2 GLU A 10 7.367 -1.173 -6.456 1.00 0.00 O ATOM 0 H GLU A 10 8.647 2.336 -1.765 1.00 0.00 H new ATOM 0 HA GLU A 10 7.288 2.370 -4.197 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.405 0.474 -5.059 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.562 -0.282 -3.486 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.264 -0.935 -3.425 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.799 0.236 -4.643 1.00 0.00 H new ATOM 172 N ILE A 11 5.313 2.111 -2.724 1.00 0.00 N ATOM 173 CA ILE A 11 4.158 2.016 -1.840 1.00 0.00 C ATOM 174 C ILE A 11 2.870 1.897 -2.646 1.00 0.00 C ATOM 175 O ILE A 11 2.743 2.482 -3.722 1.00 0.00 O ATOM 176 CB ILE A 11 4.088 3.251 -0.942 1.00 0.00 C ATOM 177 CG1 ILE A 11 2.902 3.117 0.016 1.00 0.00 C ATOM 178 CG2 ILE A 11 3.906 4.501 -1.804 1.00 0.00 C ATOM 179 CD1 ILE A 11 3.073 4.095 1.179 1.00 0.00 C ATOM 0 H ILE A 11 5.173 2.695 -3.548 1.00 0.00 H new ATOM 0 HA ILE A 11 4.269 1.123 -1.225 1.00 0.00 H new ATOM 0 HB ILE A 11 5.012 3.336 -0.370 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.970 3.322 -0.511 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.838 2.096 0.392 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.856 5.381 -1.163 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.749 4.597 -2.488 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.982 4.417 -2.377 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.228 4.000 1.862 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.997 3.869 1.711 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.116 5.114 0.794 1.00 0.00 H new ATOM 191 N ILE A 12 1.917 1.137 -2.114 1.00 0.00 N ATOM 192 CA ILE A 12 0.636 0.944 -2.783 1.00 0.00 C ATOM 193 C ILE A 12 -0.512 1.203 -1.813 1.00 0.00 C ATOM 194 O ILE A 12 -1.362 0.340 -1.595 1.00 0.00 O ATOM 195 CB ILE A 12 0.538 -0.484 -3.323 1.00 0.00 C ATOM 196 CG1 ILE A 12 1.674 -0.730 -4.319 1.00 0.00 C ATOM 197 CG2 ILE A 12 -0.807 -0.673 -4.028 1.00 0.00 C ATOM 198 CD1 ILE A 12 1.703 -2.210 -4.706 1.00 0.00 C ATOM 0 H ILE A 12 2.008 0.646 -1.224 1.00 0.00 H new ATOM 0 HA ILE A 12 0.567 1.649 -3.612 1.00 0.00 H new ATOM 0 HB ILE A 12 0.617 -1.191 -2.497 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.533 -0.114 -5.207 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.628 -0.440 -3.878 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.876 -1.691 -4.413 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.617 -0.497 -3.320 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.887 0.033 -4.854 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.512 -2.385 -5.415 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.865 -2.816 -3.815 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.753 -2.485 -5.164 1.00 0.00 H new ATOM 210 N PHE A 13 -0.528 2.399 -1.233 1.00 0.00 N ATOM 211 CA PHE A 13 -1.574 2.765 -0.285 1.00 0.00 C ATOM 212 C PHE A 13 -2.823 3.239 -1.022 1.00 0.00 C ATOM 213 O PHE A 13 -2.731 3.905 -2.054 1.00 0.00 O ATOM 214 CB PHE A 13 -1.072 3.875 0.641 1.00 0.00 C ATOM 215 CG PHE A 13 -0.964 3.345 2.051 1.00 0.00 C ATOM 216 CD1 PHE A 13 -1.824 3.822 3.049 1.00 0.00 C ATOM 217 CD2 PHE A 13 -0.002 2.376 2.362 1.00 0.00 C ATOM 218 CE1 PHE A 13 -1.722 3.330 4.356 1.00 0.00 C ATOM 219 CE2 PHE A 13 0.100 1.884 3.669 1.00 0.00 C ATOM 220 CZ PHE A 13 -0.760 2.361 4.666 1.00 0.00 C ATOM 0 H PHE A 13 0.167 3.127 -1.401 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.828 1.885 0.307 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.101 4.235 0.301 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.755 4.724 0.612 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.566 4.570 2.810 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.662 2.008 1.593 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.385 3.698 5.125 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.842 1.137 3.908 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.681 1.981 5.674 1.00 0.00 H new ATOM 230 N ASN A 14 -3.988 2.891 -0.486 1.00 0.00 N ATOM 231 CA ASN A 14 -5.250 3.286 -1.100 1.00 0.00 C ATOM 232 C ASN A 14 -6.235 3.769 -0.040 1.00 0.00 C ATOM 233 O ASN A 14 -6.154 3.371 1.122 1.00 0.00 O ATOM 234 CB ASN A 14 -5.855 2.103 -1.859 1.00 0.00 C ATOM 235 CG ASN A 14 -5.225 1.994 -3.243 1.00 0.00 C ATOM 236 OD1 ASN A 14 -4.229 2.659 -3.527 1.00 0.00 O ATOM 237 ND2 ASN A 14 -5.749 1.190 -4.127 1.00 0.00 N ATOM 0 H ASN A 14 -4.085 2.340 0.367 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.053 4.102 -1.795 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.691 1.181 -1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.933 2.232 -1.950 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.333 1.112 -5.055 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.574 0.640 -3.890 1.00 0.00 H new