USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 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 4 SER OG : rot -37:sc= 0.505 USER MOD Single : A 9 ASN :FLIP amide:sc= -2.87 F(o=-4.4!,f=-2.9) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.903 F(o=-2.4!,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.875 0.725 1.081 1.00 1.00 N ATOM 22 CA CYS A 3 -4.917 1.634 2.231 1.00 1.00 C ATOM 23 C CYS A 3 -4.916 0.837 3.531 1.00 1.00 C ATOM 24 O CYS A 3 -4.245 1.203 4.495 1.00 1.00 O ATOM 25 CB CYS A 3 -6.164 2.523 2.171 1.00 1.00 C ATOM 26 SG CYS A 3 -5.673 4.222 1.776 1.00 1.00 S ATOM 0 HA CYS A 3 -4.032 2.269 2.198 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.856 2.148 1.417 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.689 2.497 3.126 1.00 1.00 H new ATOM 31 N SER A 4 -5.668 -0.259 3.543 1.00 1.00 N ATOM 32 CA SER A 4 -5.750 -1.126 4.723 1.00 1.00 C ATOM 33 C SER A 4 -5.047 -2.458 4.459 1.00 1.00 C ATOM 34 O SER A 4 -4.931 -3.300 5.351 1.00 1.00 O ATOM 35 CB SER A 4 -7.218 -1.380 5.079 1.00 1.00 C ATOM 36 OG SER A 4 -7.297 -2.131 6.288 1.00 1.00 O ATOM 0 H SER A 4 -6.231 -0.571 2.752 1.00 1.00 H new ATOM 0 HA SER A 4 -5.255 -0.627 5.556 1.00 1.00 H new ATOM 0 HB2 SER A 4 -7.744 -0.432 5.194 1.00 1.00 H new ATOM 0 HB3 SER A 4 -7.710 -1.921 4.271 1.00 1.00 H new ATOM 0 HG SER A 4 -6.573 -2.791 6.311 1.00 1.00 H new ATOM 42 N ASP A 5 -4.578 -2.638 3.222 1.00 1.00 N ATOM 43 CA ASP A 5 -3.887 -3.867 2.831 1.00 1.00 C ATOM 44 C ASP A 5 -2.369 -3.650 2.741 1.00 1.00 C ATOM 45 O ASP A 5 -1.875 -2.992 1.822 1.00 1.00 O ATOM 46 CB ASP A 5 -4.415 -4.341 1.470 1.00 1.00 C ATOM 47 CG ASP A 5 -3.952 -5.758 1.193 1.00 1.00 C ATOM 48 OD1 ASP A 5 -2.788 -5.930 0.887 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.773 -6.654 1.282 1.00 1.00 O ATOM 0 H ASP A 5 -4.664 -1.949 2.475 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.080 -4.622 3.593 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.504 -4.298 1.459 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -4.062 -3.675 0.683 1.00 1.00 H new ATOM 54 N PRO A 6 -1.626 -4.194 3.667 1.00 1.00 N ATOM 55 CA PRO A 6 -0.145 -4.070 3.679 1.00 1.00 C ATOM 56 C PRO A 6 0.524 -5.107 2.774 1.00 1.00 C ATOM 57 O PRO A 6 1.741 -5.080 2.579 1.00 1.00 O ATOM 58 CB PRO A 6 0.207 -4.305 5.146 1.00 1.00 C ATOM 59 CG PRO A 6 -0.852 -5.224 5.658 1.00 1.00 C ATOM 60 CD PRO A 6 -2.109 -4.983 4.811 1.00 1.00 C ATOM 0 HA PRO A 6 0.201 -3.108 3.299 1.00 1.00 H new ATOM 0 HB2 PRO A 6 1.197 -4.749 5.247 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.219 -3.368 5.703 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -0.530 -6.263 5.582 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.054 -5.029 6.711 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.557 -5.922 4.487 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -2.871 -4.444 5.374 1.00 1.00 H new ATOM 68 N ARG A 7 -0.277 -6.016 2.221 1.00 1.00 N ATOM 69 CA ARG A 7 0.254 -7.053 1.336 1.00 1.00 C ATOM 70 C ARG A 7 0.609 -6.453 -0.019 1.00 1.00 C ATOM 71 O ARG A 7 1.623 -6.808 -0.623 1.00 1.00 O ATOM 72 CB ARG A 7 -0.770 -8.180 1.155 1.00 1.00 C ATOM 73 CG ARG A 7 -1.461 -8.482 2.481 1.00 1.00 C ATOM 74 CD ARG A 7 -0.422 -8.814 3.544 1.00 1.00 C ATOM 75 NE ARG A 7 0.533 -9.798 3.027 1.00 1.00 N ATOM 76 CZ ARG A 7 0.584 -11.039 3.473 1.00 1.00 C ATOM 77 NH1 ARG A 7 -0.241 -11.452 4.371 1.00 1.00 N ATOM 78 NH2 ARG A 7 1.455 -11.844 2.990 1.00 1.00 N ATOM 0 H ARG A 7 -1.286 -6.057 2.367 1.00 1.00 H new ATOM 0 HA ARG A 7 1.154 -7.468 1.790 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.510 -7.892 0.408 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.273 -9.076 0.783 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -2.054 -7.623 2.796 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -2.150 -9.318 2.360 1.00 1.00 H new ATOM 0 HD2 ARG A 7 0.105 -7.908 3.844 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -0.914 -9.206 4.434 1.00 1.00 H new ATOM 0 HE ARG A 7 1.183 -9.513 2.295 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -0.946 -10.817 4.747 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -0.190 -12.414 4.707 1.00 1.00 H new ATOM 0 HH21 ARG A 7 2.100 -11.524 2.268 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.503 -12.805 3.327 1.00 1.00 H new ATOM 103 N ASN A 9 0.900 -3.041 -0.426 1.00 1.00 N ATOM 104 CA ASN A 9 1.786 -1.916 -0.105 1.00 1.00 C ATOM 105 C ASN A 9 3.242 -2.253 -0.456 1.00 1.00 C ATOM 106 O ASN A 9 3.813 -3.200 0.087 1.00 1.00 O ATOM 107 CB ASN A 9 1.657 -1.603 1.395 1.00 1.00 C ATOM 108 CG ASN A 9 2.796 -0.705 1.868 1.00 1.00 C ATOM 109 OD1 ASN A 9 2.609 0.571 1.975 1.00 1.00 O flip ATOM 110 ND2 ASN A 9 3.882 -1.185 2.167 1.00 1.00 N flip ATOM 0 HA ASN A 9 1.496 -1.045 -0.693 1.00 1.00 H new ATOM 0 HB2 ASN A 9 0.701 -1.115 1.587 1.00 1.00 H new ATOM 0 HB3 ASN A 9 1.661 -2.532 1.965 1.00 1.00 H new ATOM 0 HD21 ASN A 9 4.035 -2.190 2.085 1.00 1.00 H new ATOM 0 HD22 ASN A 9 4.633 -0.580 2.498 1.00 1.00 H new ATOM 117 N TYR A 10 3.831 -1.488 -1.374 1.00 1.00 N ATOM 118 CA TYR A 10 5.208 -1.730 -1.790 1.00 1.00 C ATOM 119 C TYR A 10 6.207 -1.053 -0.850 1.00 1.00 C ATOM 120 O TYR A 10 5.851 -0.563 0.221 1.00 1.00 O ATOM 121 CB TYR A 10 5.438 -1.225 -3.224 1.00 1.00 C ATOM 122 CG TYR A 10 4.131 -0.844 -3.877 1.00 1.00 C ATOM 123 CD1 TYR A 10 3.184 -1.827 -4.171 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.876 0.491 -4.194 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.976 -1.474 -4.783 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.667 0.845 -4.808 1.00 1.00 C ATOM 127 CZ TYR A 10 1.719 -0.138 -5.099 1.00 1.00 C ATOM 128 OH TYR A 10 0.531 0.207 -5.701 1.00 1.00 O ATOM 0 H TYR A 10 3.379 -0.701 -1.840 1.00 1.00 H new ATOM 0 HA TYR A 10 5.371 -2.807 -1.752 1.00 1.00 H new ATOM 0 HB2 TYR A 10 6.106 -0.364 -3.208 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.931 -1.999 -3.812 1.00 1.00 H new ATOM 0 HD1 TYR A 10 3.384 -2.860 -3.926 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.609 1.250 -3.966 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.243 -2.234 -5.011 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.469 1.877 -5.056 1.00 1.00 H new ATOM 0 HH TYR A 10 0.510 1.175 -5.852 1.00 1.00 H new ATOM 138 N ASP A 11 7.461 -1.031 -1.273 1.00 1.00 N ATOM 139 CA ASP A 11 8.530 -0.422 -0.486 1.00 1.00 C ATOM 140 C ASP A 11 8.401 1.103 -0.449 1.00 1.00 C ATOM 141 O ASP A 11 9.129 1.781 0.277 1.00 1.00 O ATOM 142 CB ASP A 11 9.878 -0.804 -1.109 1.00 1.00 C ATOM 143 CG ASP A 11 10.374 -2.121 -0.540 1.00 1.00 C ATOM 144 OD1 ASP A 11 9.851 -3.145 -0.933 1.00 1.00 O ATOM 145 OD2 ASP A 11 11.281 -2.092 0.267 1.00 1.00 O ATOM 0 H ASP A 11 7.768 -1.429 -2.161 1.00 1.00 H new ATOM 0 HA ASP A 11 8.460 -0.789 0.538 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.775 -0.885 -2.191 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.610 -0.019 -0.916 1.00 1.00 H new ATOM 150 N HIS A 12 7.488 1.630 -1.248 1.00 1.00 N ATOM 151 CA HIS A 12 7.288 3.082 -1.320 1.00 1.00 C ATOM 152 C HIS A 12 6.014 3.431 -2.097 1.00 1.00 C ATOM 153 O HIS A 12 6.081 3.985 -3.197 1.00 1.00 O ATOM 154 CB HIS A 12 8.504 3.723 -2.003 1.00 1.00 C ATOM 155 CG HIS A 12 8.766 3.034 -3.314 1.00 1.00 C ATOM 156 ND1 HIS A 12 8.131 1.996 -3.936 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.797 3.407 -4.160 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.753 1.718 -5.147 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 9.752 2.599 -5.235 1.00 1.00 N flip ATOM 0 H HIS A 12 6.874 1.086 -1.854 1.00 1.00 H new ATOM 0 HA HIS A 12 7.179 3.468 -0.307 1.00 1.00 H new ATOM 0 HB2 HIS A 12 8.323 4.785 -2.168 1.00 1.00 H new ATOM 0 HB3 HIS A 12 9.379 3.645 -1.358 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.508 4.202 -3.988 1.00 1.00 H new ATOM 0 HE1 HIS A 12 8.486 0.954 -5.862 1.00 1.00 H new ATOM 0 HE2 HIS A 12 10.401 2.653 -6.020 1.00 1.00 H new ATOM 167 N PRO A 13 4.864 3.119 -1.564 1.00 1.00 N ATOM 168 CA PRO A 13 3.576 3.409 -2.235 1.00 1.00 C ATOM 169 C PRO A 13 3.081 4.839 -1.970 1.00 1.00 C ATOM 170 O PRO A 13 3.462 5.774 -2.681 1.00 1.00 O ATOM 171 CB PRO A 13 2.629 2.360 -1.651 1.00 1.00 C ATOM 172 CG PRO A 13 3.207 1.966 -0.323 1.00 1.00 C ATOM 173 CD PRO A 13 4.660 2.464 -0.269 1.00 1.00 C ATOM 0 HA PRO A 13 3.653 3.356 -3.321 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.624 2.766 -1.533 1.00 1.00 H new ATOM 0 HB3 PRO A 13 2.549 1.497 -2.312 1.00 1.00 H new ATOM 0 HG2 PRO A 13 2.625 2.401 0.490 1.00 1.00 H new ATOM 0 HG3 PRO A 13 3.170 0.884 -0.198 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.812 3.159 0.557 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.358 1.640 -0.125 1.00 1.00 H new ATOM 181 N GLU A 14 2.237 5.003 -0.950 1.00 1.00 N ATOM 182 CA GLU A 14 1.699 6.323 -0.611 1.00 1.00 C ATOM 183 C GLU A 14 0.986 6.295 0.746 1.00 1.00 C ATOM 184 O GLU A 14 0.522 5.247 1.200 1.00 1.00 O ATOM 185 CB GLU A 14 0.723 6.780 -1.700 1.00 1.00 C ATOM 186 CG GLU A 14 -0.397 5.739 -1.865 1.00 1.00 C ATOM 187 CD GLU A 14 -0.666 5.481 -3.337 1.00 1.00 C ATOM 188 OE1 GLU A 14 -1.426 6.233 -3.921 1.00 1.00 O ATOM 189 OE2 GLU A 14 -0.104 4.542 -3.868 1.00 1.00 O ATOM 0 H GLU A 14 1.913 4.246 -0.348 1.00 1.00 H new ATOM 0 HA GLU A 14 2.530 7.025 -0.546 1.00 1.00 H new ATOM 0 HB2 GLU A 14 0.297 7.748 -1.436 1.00 1.00 H new ATOM 0 HB3 GLU A 14 1.252 6.911 -2.644 1.00 1.00 H new ATOM 0 HG2 GLU A 14 -0.114 4.809 -1.372 1.00 1.00 H new ATOM 0 HG3 GLU A 14 -1.306 6.093 -1.379 1.00 1.00 H new ATOM 196 N ILE A 15 0.895 7.454 1.385 1.00 1.00 N ATOM 197 CA ILE A 15 0.230 7.560 2.687 1.00 1.00 C ATOM 198 C ILE A 15 -1.287 7.461 2.521 1.00 1.00 C ATOM 199 O ILE A 15 -2.033 8.377 2.872 1.00 1.00 O ATOM 200 CB ILE A 15 0.595 8.890 3.361 1.00 1.00 C ATOM 201 CG1 ILE A 15 2.107 9.131 3.263 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.187 8.849 4.837 1.00 1.00 C ATOM 203 CD1 ILE A 15 2.864 7.981 3.934 1.00 1.00 C ATOM 0 H ILE A 15 1.270 8.333 1.029 1.00 1.00 H new ATOM 0 HA ILE A 15 0.569 6.737 3.316 1.00 1.00 H new ATOM 0 HB ILE A 15 0.066 9.698 2.855 1.00 1.00 H new ATOM 0 HG12 ILE A 15 2.404 9.212 2.217 1.00 1.00 H new ATOM 0 HG13 ILE A 15 2.365 10.076 3.742 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.447 9.794 5.313 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -0.888 8.689 4.913 1.00 1.00 H new ATOM 0 HG23 ILE A 15 0.711 8.035 5.337 1.00 1.00 H new ATOM 0 HD11 ILE A 15 3.937 8.160 3.860 1.00 1.00 H new ATOM 0 HD12 ILE A 15 2.578 7.921 4.984 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.617 7.043 3.436 1.00 1.00 H new ATOM 215 N CYS A 16 -1.736 6.338 1.974 1.00 1.00 N ATOM 216 CA CYS A 16 -3.166 6.106 1.746 1.00 1.00 C ATOM 217 C CYS A 16 -3.687 6.980 0.602 1.00 1.00 C ATOM 218 O CYS A 16 -4.893 7.160 0.450 1.00 1.00 O ATOM 219 CB CYS A 16 -3.962 6.396 3.022 1.00 1.00 C ATOM 220 SG CYS A 16 -4.898 4.922 3.504 1.00 1.00 S ATOM 0 H CYS A 16 -1.134 5.570 1.678 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.297 5.059 1.471 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.286 6.689 3.826 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.641 7.232 2.857 1.00 1.00 H new