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= -1.67 K(o=-1.7,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 19 N LYS A 3 -5.528 -3.745 -0.238 1.00 0.00 N ATOM 20 CA LYS A 3 -4.481 -4.402 0.537 1.00 0.00 C ATOM 21 C LYS A 3 -3.199 -3.575 0.516 1.00 0.00 C ATOM 22 O LYS A 3 -2.301 -3.824 -0.288 1.00 0.00 O ATOM 23 CB LYS A 3 -4.202 -5.794 -0.035 1.00 0.00 C ATOM 24 CG LYS A 3 -4.592 -5.828 -1.514 1.00 0.00 C ATOM 25 CD LYS A 3 -4.148 -7.157 -2.129 1.00 0.00 C ATOM 26 CE LYS A 3 -5.353 -7.853 -2.767 1.00 0.00 C ATOM 27 NZ LYS A 3 -4.931 -9.173 -3.314 1.00 0.00 N ATOM 0 HA LYS A 3 -4.823 -4.495 1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.146 -6.040 0.079 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.766 -6.545 0.518 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.670 -5.709 -1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.126 -4.997 -2.043 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.376 -6.983 -2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.709 -7.796 -1.363 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.142 -7.989 -2.027 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.766 -7.233 -3.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.749 -9.647 -3.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.192 -9.031 -4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.557 -9.764 -2.544 1.00 0.00 H new ATOM 41 N ARG A 4 -3.123 -2.592 1.406 1.00 0.00 N ATOM 42 CA ARG A 4 -1.945 -1.733 1.484 1.00 0.00 C ATOM 43 C ARG A 4 -0.680 -2.571 1.623 1.00 0.00 C ATOM 44 O ARG A 4 -0.585 -3.428 2.502 1.00 0.00 O ATOM 45 CB ARG A 4 -2.067 -0.785 2.678 1.00 0.00 C ATOM 46 CG ARG A 4 -3.312 0.089 2.511 1.00 0.00 C ATOM 47 CD ARG A 4 -4.250 -0.123 3.700 1.00 0.00 C ATOM 48 NE ARG A 4 -4.765 -1.488 3.701 1.00 0.00 N ATOM 49 CZ ARG A 4 -5.872 -1.805 4.362 1.00 0.00 C ATOM 50 NH1 ARG A 4 -6.314 -3.033 4.346 1.00 0.00 N ATOM 51 NH2 ARG A 4 -6.519 -0.889 5.029 1.00 0.00 N ATOM 0 H ARG A 4 -3.856 -2.370 2.079 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.882 -1.151 0.565 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.132 -1.356 3.604 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.178 -0.159 2.751 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.026 1.139 2.443 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.823 -0.162 1.582 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.718 0.073 4.631 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.077 0.585 3.650 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.266 -2.212 3.184 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.809 -3.750 3.825 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.165 -3.276 4.854 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.174 0.071 5.043 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.369 -1.133 5.537 1.00 0.00 H new ATOM 65 N PHE A 5 0.289 -2.317 0.750 1.00 0.00 N ATOM 66 CA PHE A 5 1.546 -3.055 0.783 1.00 0.00 C ATOM 67 C PHE A 5 2.731 -2.110 0.602 1.00 0.00 C ATOM 68 O PHE A 5 3.060 -1.713 -0.516 1.00 0.00 O ATOM 69 CB PHE A 5 1.554 -4.118 -0.318 1.00 0.00 C ATOM 70 CG PHE A 5 2.045 -5.428 0.250 1.00 0.00 C ATOM 71 CD1 PHE A 5 3.416 -5.635 0.448 1.00 0.00 C ATOM 72 CD2 PHE A 5 1.130 -6.435 0.579 1.00 0.00 C ATOM 73 CE1 PHE A 5 3.872 -6.849 0.976 1.00 0.00 C ATOM 74 CE2 PHE A 5 1.586 -7.650 1.106 1.00 0.00 C ATOM 75 CZ PHE A 5 2.956 -7.857 1.304 1.00 0.00 C ATOM 0 H PHE A 5 0.229 -1.611 0.016 1.00 0.00 H new ATOM 0 HA PHE A 5 1.637 -3.541 1.754 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.551 -4.240 -0.728 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.197 -3.802 -1.139 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.122 -4.858 0.193 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.073 -6.275 0.427 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.929 -7.008 1.130 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.880 -8.427 1.360 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.307 -8.794 1.710 1.00 0.00 H new ATOM 85 N ARG A 6 3.369 -1.753 1.713 1.00 0.00 N ATOM 86 CA ARG A 6 4.516 -0.858 1.671 1.00 0.00 C ATOM 87 C ARG A 6 5.731 -1.577 1.091 1.00 0.00 C ATOM 88 O ARG A 6 5.811 -2.805 1.123 1.00 0.00 O ATOM 89 CB ARG A 6 4.830 -0.365 3.083 1.00 0.00 C ATOM 90 CG ARG A 6 4.491 1.125 3.197 1.00 0.00 C ATOM 91 CD ARG A 6 4.861 1.630 4.593 1.00 0.00 C ATOM 92 NE ARG A 6 5.383 0.535 5.404 1.00 0.00 N ATOM 93 CZ ARG A 6 4.610 -0.143 6.253 1.00 0.00 C ATOM 94 NH1 ARG A 6 5.125 -1.103 6.971 1.00 0.00 N ATOM 95 NH2 ARG A 6 3.338 0.139 6.365 1.00 0.00 N ATOM 0 H ARG A 6 3.111 -2.069 2.648 1.00 0.00 H new ATOM 0 HA ARG A 6 4.278 -0.007 1.033 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.256 -0.935 3.814 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.884 -0.526 3.309 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.033 1.691 2.439 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.428 1.282 3.012 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.606 2.422 4.515 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.985 2.063 5.075 1.00 0.00 H new ATOM 0 HE ARG A 6 6.367 0.281 5.319 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.115 -1.332 6.882 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.538 -1.624 7.622 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.929 0.883 5.800 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.755 -0.385 7.017 1.00 0.00 H new ATOM 109 N PHE A 7 6.673 -0.806 0.556 1.00 0.00 N ATOM 110 CA PHE A 7 7.876 -1.380 -0.034 1.00 0.00 C ATOM 111 C PHE A 7 8.932 -0.298 -0.284 1.00 0.00 C ATOM 112 O PHE A 7 9.379 -0.125 -1.419 1.00 0.00 O ATOM 113 CB PHE A 7 7.521 -2.047 -1.365 1.00 0.00 C ATOM 114 CG PHE A 7 8.724 -2.793 -1.892 1.00 0.00 C ATOM 115 CD1 PHE A 7 9.452 -2.276 -2.970 1.00 0.00 C ATOM 116 CD2 PHE A 7 9.110 -4.003 -1.303 1.00 0.00 C ATOM 117 CE1 PHE A 7 10.567 -2.968 -3.458 1.00 0.00 C ATOM 118 CE2 PHE A 7 10.224 -4.694 -1.790 1.00 0.00 C ATOM 119 CZ PHE A 7 10.953 -4.177 -2.869 1.00 0.00 C ATOM 0 H PHE A 7 6.627 0.212 0.519 1.00 0.00 H new ATOM 0 HA PHE A 7 8.283 -2.115 0.661 1.00 0.00 H new ATOM 0 HB2 PHE A 7 6.685 -2.733 -1.228 1.00 0.00 H new ATOM 0 HB3 PHE A 7 7.201 -1.295 -2.087 1.00 0.00 H new ATOM 0 HD1 PHE A 7 9.154 -1.343 -3.425 1.00 0.00 H new ATOM 0 HD2 PHE A 7 8.547 -4.403 -0.472 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.129 -2.569 -4.289 1.00 0.00 H new ATOM 0 HE2 PHE A 7 10.522 -5.627 -1.334 1.00 0.00 H new ATOM 0 HZ PHE A 7 11.812 -4.711 -3.246 1.00 0.00 H new ATOM 143 N PRO A 9 10.595 3.422 -0.971 1.00 0.00 N ATOM 144 CA PRO A 9 10.113 4.597 -1.755 1.00 0.00 C ATOM 145 C PRO A 9 8.882 4.261 -2.589 1.00 0.00 C ATOM 146 O PRO A 9 8.277 5.141 -3.203 1.00 0.00 O ATOM 147 CB PRO A 9 11.303 4.961 -2.646 1.00 0.00 C ATOM 148 CG PRO A 9 12.505 4.428 -1.939 1.00 0.00 C ATOM 149 CD PRO A 9 12.042 3.205 -1.149 1.00 0.00 C ATOM 0 HA PRO A 9 9.800 5.419 -1.110 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.202 4.519 -3.637 1.00 0.00 H new ATOM 0 HB3 PRO A 9 11.375 6.040 -2.784 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.284 4.157 -2.651 1.00 0.00 H new ATOM 0 HG3 PRO A 9 12.929 5.181 -1.274 1.00 0.00 H new ATOM 0 HD2 PRO A 9 12.243 2.281 -1.690 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.555 3.131 -0.190 1.00 0.00 H new ATOM 157 N GLU A 10 8.519 2.983 -2.602 1.00 0.00 N ATOM 158 CA GLU A 10 7.356 2.527 -3.356 1.00 0.00 C ATOM 159 C GLU A 10 6.284 1.996 -2.408 1.00 0.00 C ATOM 160 O GLU A 10 6.423 0.910 -1.845 1.00 0.00 O ATOM 161 CB GLU A 10 7.768 1.423 -4.333 1.00 0.00 C ATOM 162 CG GLU A 10 9.235 1.607 -4.723 1.00 0.00 C ATOM 163 CD GLU A 10 9.510 0.924 -6.057 1.00 0.00 C ATOM 164 OE1 GLU A 10 8.676 0.141 -6.483 1.00 0.00 O ATOM 165 OE2 GLU A 10 10.551 1.192 -6.634 1.00 0.00 O ATOM 0 H GLU A 10 9.012 2.245 -2.100 1.00 0.00 H new ATOM 0 HA GLU A 10 6.950 3.371 -3.913 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.623 0.445 -3.875 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.138 1.456 -5.222 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.470 2.669 -4.794 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.880 1.188 -3.951 1.00 0.00 H new ATOM 172 N ILE A 11 5.216 2.772 -2.236 1.00 0.00 N ATOM 173 CA ILE A 11 4.123 2.378 -1.353 1.00 0.00 C ATOM 174 C ILE A 11 2.871 2.062 -2.165 1.00 0.00 C ATOM 175 O ILE A 11 2.629 2.673 -3.206 1.00 0.00 O ATOM 176 CB ILE A 11 3.828 3.507 -0.361 1.00 0.00 C ATOM 177 CG1 ILE A 11 2.769 3.051 0.650 1.00 0.00 C ATOM 178 CG2 ILE A 11 3.308 4.728 -1.120 1.00 0.00 C ATOM 179 CD1 ILE A 11 2.914 3.864 1.940 1.00 0.00 C ATOM 0 H ILE A 11 5.085 3.674 -2.695 1.00 0.00 H new ATOM 0 HA ILE A 11 4.419 1.483 -0.805 1.00 0.00 H new ATOM 0 HB ILE A 11 4.745 3.765 0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.771 3.185 0.233 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.886 1.988 0.862 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.098 5.532 -0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.061 5.060 -1.835 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.394 4.464 -1.652 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.162 3.541 2.660 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.908 3.708 2.359 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.775 4.923 1.720 1.00 0.00 H new ATOM 191 N ILE A 12 2.081 1.102 -1.684 1.00 0.00 N ATOM 192 CA ILE A 12 0.858 0.708 -2.373 1.00 0.00 C ATOM 193 C ILE A 12 -0.359 0.963 -1.492 1.00 0.00 C ATOM 194 O ILE A 12 -1.186 0.076 -1.291 1.00 0.00 O ATOM 195 CB ILE A 12 0.920 -0.775 -2.739 1.00 0.00 C ATOM 196 CG1 ILE A 12 2.114 -1.022 -3.665 1.00 0.00 C ATOM 197 CG2 ILE A 12 -0.369 -1.182 -3.454 1.00 0.00 C ATOM 198 CD1 ILE A 12 2.500 -2.502 -3.619 1.00 0.00 C ATOM 0 H ILE A 12 2.267 0.586 -0.824 1.00 0.00 H new ATOM 0 HA ILE A 12 0.768 1.304 -3.281 1.00 0.00 H new ATOM 0 HB ILE A 12 1.033 -1.367 -1.831 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.862 -0.733 -4.685 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.959 -0.405 -3.358 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.323 -2.240 -3.714 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.221 -1.007 -2.797 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.484 -0.590 -4.362 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.350 -2.677 -4.278 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.770 -2.776 -2.599 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.656 -3.109 -3.947 1.00 0.00 H new ATOM 210 N PHE A 13 -0.460 2.181 -0.970 1.00 0.00 N ATOM 211 CA PHE A 13 -1.581 2.543 -0.111 1.00 0.00 C ATOM 212 C PHE A 13 -2.813 2.864 -0.951 1.00 0.00 C ATOM 213 O PHE A 13 -3.794 3.414 -0.448 1.00 0.00 O ATOM 214 CB PHE A 13 -1.214 3.756 0.747 1.00 0.00 C ATOM 215 CG PHE A 13 -0.952 3.310 2.167 1.00 0.00 C ATOM 216 CD1 PHE A 13 -0.077 2.245 2.418 1.00 0.00 C ATOM 217 CD2 PHE A 13 -1.584 3.962 3.233 1.00 0.00 C ATOM 218 CE1 PHE A 13 0.165 1.834 3.735 1.00 0.00 C ATOM 219 CE2 PHE A 13 -1.342 3.550 4.549 1.00 0.00 C ATOM 220 CZ PHE A 13 -0.467 2.486 4.800 1.00 0.00 C ATOM 0 H PHE A 13 0.216 2.929 -1.125 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.806 1.697 0.538 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.330 4.248 0.340 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.023 4.486 0.728 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.411 1.741 1.597 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.258 4.783 3.040 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.840 1.013 3.929 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.830 4.053 5.371 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.280 2.169 5.815 1.00 0.00 H new ATOM 230 N ASN A 14 -2.755 2.515 -2.232 1.00 0.00 N ATOM 231 CA ASN A 14 -3.871 2.769 -3.135 1.00 0.00 C ATOM 232 C ASN A 14 -5.088 1.947 -2.725 1.00 0.00 C ATOM 233 O ASN A 14 -4.957 0.893 -2.103 1.00 0.00 O ATOM 234 CB ASN A 14 -3.473 2.414 -4.569 1.00 0.00 C ATOM 235 CG ASN A 14 -3.264 0.908 -4.694 1.00 0.00 C ATOM 236 OD1 ASN A 14 -3.232 0.200 -3.687 1.00 0.00 O ATOM 237 ND2 ASN A 14 -3.119 0.374 -5.876 1.00 0.00 N ATOM 0 H ASN A 14 -1.953 2.059 -2.666 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.126 3.827 -3.080 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.248 2.741 -5.262 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.559 2.940 -4.842 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.979 -0.632 -5.967 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.146 0.963 -6.708 1.00 0.00 H new