USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 100 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 180:sc= 0 USER MOD Single : A 10 ASN :FLIP amide:sc= -0.0428 F(o=-1,f=-0.043) USER MOD Single : A 11 LYS NZ :NH3+ 138:sc= 0.405 (180deg=0.000669) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.403 F(o=-1.3,f=0.4) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -3.739 4.192 -3.950 1.00 0.00 N ATOM 11 CA CYS A 2 -3.437 2.785 -3.973 1.00 0.00 C ATOM 12 C CYS A 2 -2.980 2.347 -2.596 1.00 0.00 C ATOM 13 O CYS A 2 -3.245 1.241 -2.166 1.00 0.00 O ATOM 14 CB CYS A 2 -2.349 2.528 -4.991 1.00 0.00 C ATOM 15 SG CYS A 2 -2.472 0.909 -5.846 1.00 0.00 S ATOM 0 HA CYS A 2 -4.326 2.217 -4.248 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.373 3.322 -5.738 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.381 2.589 -4.493 1.00 0.00 H new ATOM 20 N CYS A 3 -2.347 3.253 -1.888 1.00 0.00 N ATOM 21 CA CYS A 3 -1.858 2.993 -0.525 1.00 0.00 C ATOM 22 C CYS A 3 -3.031 2.882 0.463 1.00 0.00 C ATOM 23 O CYS A 3 -2.879 2.408 1.598 1.00 0.00 O ATOM 24 CB CYS A 3 -0.868 4.085 -0.077 1.00 0.00 C ATOM 25 SG CYS A 3 -0.094 3.795 1.555 1.00 0.00 S ATOM 0 H CYS A 3 -2.149 4.195 -2.227 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.328 2.041 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.081 4.172 -0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.391 5.041 -0.051 1.00 0.00 H new ATOM 30 N SER A 4 -4.211 3.254 0.007 1.00 0.00 N ATOM 31 CA SER A 4 -5.399 3.171 0.796 1.00 0.00 C ATOM 32 C SER A 4 -6.018 1.780 0.608 1.00 0.00 C ATOM 33 O SER A 4 -6.982 1.409 1.275 1.00 0.00 O ATOM 34 CB SER A 4 -6.362 4.237 0.311 1.00 0.00 C ATOM 35 OG SER A 4 -5.742 5.517 0.289 1.00 0.00 O ATOM 0 H SER A 4 -4.361 3.624 -0.932 1.00 0.00 H new ATOM 0 HA SER A 4 -5.179 3.326 1.852 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.716 3.984 -0.688 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.236 4.264 0.961 1.00 0.00 H new ATOM 0 HG SER A 4 -6.384 6.186 -0.029 1.00 0.00 H new ATOM 41 N ASP A 5 -5.429 1.021 -0.289 1.00 0.00 N ATOM 42 CA ASP A 5 -5.843 -0.328 -0.576 1.00 0.00 C ATOM 43 C ASP A 5 -4.778 -1.286 -0.068 1.00 0.00 C ATOM 44 O ASP A 5 -3.666 -1.303 -0.591 1.00 0.00 O ATOM 45 CB ASP A 5 -6.043 -0.510 -2.084 1.00 0.00 C ATOM 46 CG ASP A 5 -6.333 -1.938 -2.464 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.489 -2.398 -2.274 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.424 -2.620 -2.979 1.00 0.00 O ATOM 0 H ASP A 5 -4.635 1.333 -0.848 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.790 -0.535 -0.078 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.865 0.124 -2.416 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.149 -0.173 -2.608 1.00 0.00 H new ATOM 53 N PRO A 6 -5.083 -2.056 0.989 1.00 0.00 N ATOM 54 CA PRO A 6 -4.133 -3.008 1.592 1.00 0.00 C ATOM 55 C PRO A 6 -3.420 -3.972 0.599 1.00 0.00 C ATOM 56 O PRO A 6 -2.193 -4.094 0.686 1.00 0.00 O ATOM 57 CB PRO A 6 -4.956 -3.746 2.654 1.00 0.00 C ATOM 58 CG PRO A 6 -6.062 -2.801 2.986 1.00 0.00 C ATOM 59 CD PRO A 6 -6.370 -2.044 1.719 1.00 0.00 C ATOM 0 HA PRO A 6 -3.280 -2.472 2.009 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.342 -4.691 2.272 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.354 -3.979 3.533 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.941 -3.340 3.339 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.764 -2.120 3.783 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.161 -2.526 1.145 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.703 -1.028 1.929 1.00 0.00 H new ATOM 67 N PRO A 7 -4.133 -4.674 -0.354 1.00 0.00 N ATOM 68 CA PRO A 7 -3.464 -5.532 -1.342 1.00 0.00 C ATOM 69 C PRO A 7 -2.411 -4.767 -2.144 1.00 0.00 C ATOM 70 O PRO A 7 -1.304 -5.271 -2.355 1.00 0.00 O ATOM 71 CB PRO A 7 -4.600 -5.995 -2.256 1.00 0.00 C ATOM 72 CG PRO A 7 -5.802 -5.927 -1.398 1.00 0.00 C ATOM 73 CD PRO A 7 -5.603 -4.731 -0.522 1.00 0.00 C ATOM 0 HA PRO A 7 -2.928 -6.355 -0.869 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.697 -5.351 -3.130 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.429 -7.007 -2.624 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.707 -5.828 -1.998 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.912 -6.834 -0.804 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.991 -3.824 -0.985 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.113 -4.843 0.435 1.00 0.00 H new ATOM 81 N CYS A 8 -2.749 -3.550 -2.571 1.00 0.00 N ATOM 82 CA CYS A 8 -1.803 -2.710 -3.290 1.00 0.00 C ATOM 83 C CYS A 8 -0.671 -2.267 -2.370 1.00 0.00 C ATOM 84 O CYS A 8 0.498 -2.393 -2.718 1.00 0.00 O ATOM 85 CB CYS A 8 -2.485 -1.478 -3.912 1.00 0.00 C ATOM 86 SG CYS A 8 -1.313 -0.351 -4.766 1.00 0.00 S ATOM 0 H CYS A 8 -3.667 -3.129 -2.430 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.393 -3.311 -4.102 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.241 -1.811 -4.623 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.004 -0.925 -3.129 1.00 0.00 H new ATOM 91 N ARG A 9 -1.037 -1.800 -1.173 1.00 0.00 N ATOM 92 CA ARG A 9 -0.102 -1.299 -0.142 1.00 0.00 C ATOM 93 C ARG A 9 0.966 -2.344 0.125 1.00 0.00 C ATOM 94 O ARG A 9 2.122 -2.023 0.325 1.00 0.00 O ATOM 95 CB ARG A 9 -0.895 -1.037 1.145 1.00 0.00 C ATOM 96 CG ARG A 9 -0.269 -0.064 2.163 1.00 0.00 C ATOM 97 CD ARG A 9 1.002 -0.589 2.832 1.00 0.00 C ATOM 98 NE ARG A 9 0.808 -1.860 3.533 1.00 0.00 N ATOM 99 CZ ARG A 9 1.793 -2.593 4.077 1.00 0.00 C ATOM 100 NH1 ARG A 9 3.037 -2.109 4.142 1.00 0.00 N ATOM 101 NH2 ARG A 9 1.519 -3.786 4.594 1.00 0.00 N ATOM 0 H ARG A 9 -2.013 -1.756 -0.880 1.00 0.00 H new ATOM 0 HA ARG A 9 0.376 -0.380 -0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.876 -0.652 0.867 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.057 -1.992 1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.039 0.874 1.658 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.006 0.161 2.934 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.777 -0.714 2.075 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.365 0.156 3.540 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.145 -2.214 3.614 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.242 -1.179 3.777 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.781 -2.670 4.556 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.563 -4.142 4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.264 -4.346 5.008 1.00 0.00 H new ATOM 115 N ASN A 10 0.552 -3.583 0.131 1.00 0.00 N ATOM 116 CA ASN A 10 1.469 -4.738 0.305 1.00 0.00 C ATOM 117 C ASN A 10 2.650 -4.742 -0.674 1.00 0.00 C ATOM 118 O ASN A 10 3.714 -5.266 -0.369 1.00 0.00 O ATOM 119 CB ASN A 10 0.733 -6.082 0.239 1.00 0.00 C ATOM 120 CG ASN A 10 -0.159 -6.376 1.433 1.00 0.00 C ATOM 121 OD1 ASN A 10 0.251 -5.968 2.602 1.00 0.00 O flip ATOM 122 ND2 ASN A 10 -1.196 -7.027 1.296 1.00 0.00 N flip ATOM 0 H ASN A 10 -0.427 -3.847 0.017 1.00 0.00 H new ATOM 0 HA ASN A 10 1.880 -4.611 1.307 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.125 -6.104 -0.666 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.470 -6.880 0.148 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.488 -7.331 0.367 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.762 -7.262 2.111 1.00 0.00 H new ATOM 129 N LYS A 11 2.467 -4.148 -1.820 1.00 0.00 N ATOM 130 CA LYS A 11 3.491 -4.077 -2.830 1.00 0.00 C ATOM 131 C LYS A 11 4.296 -2.814 -2.674 1.00 0.00 C ATOM 132 O LYS A 11 5.310 -2.622 -3.349 1.00 0.00 O ATOM 133 CB LYS A 11 2.879 -4.104 -4.234 1.00 0.00 C ATOM 134 CG LYS A 11 2.403 -5.479 -4.736 1.00 0.00 C ATOM 135 CD LYS A 11 1.272 -6.044 -3.902 1.00 0.00 C ATOM 136 CE LYS A 11 0.824 -7.406 -4.388 1.00 0.00 C ATOM 137 NZ LYS A 11 -0.319 -7.904 -3.595 1.00 0.00 N ATOM 0 H LYS A 11 1.593 -3.693 -2.084 1.00 0.00 H new ATOM 0 HA LYS A 11 4.139 -4.945 -2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.031 -3.419 -4.253 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.616 -3.718 -4.938 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.076 -5.390 -5.772 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.241 -6.176 -4.725 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.592 -6.119 -2.863 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.427 -5.356 -3.926 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.543 -7.346 -5.439 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.653 -8.111 -4.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.017 -8.343 -4.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.016 -8.609 -2.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.762 -7.111 -3.089 1.00 0.00 H new ATOM 151 N HIS A 12 3.872 -1.970 -1.773 1.00 0.00 N ATOM 152 CA HIS A 12 4.488 -0.674 -1.595 1.00 0.00 C ATOM 153 C HIS A 12 4.829 -0.452 -0.130 1.00 0.00 C ATOM 154 O HIS A 12 4.189 0.348 0.556 1.00 0.00 O ATOM 155 CB HIS A 12 3.551 0.437 -2.098 1.00 0.00 C ATOM 156 CG HIS A 12 3.169 0.297 -3.532 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.086 -0.286 -4.075 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 3.939 0.721 -4.585 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.174 -0.231 -5.457 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 3.313 0.379 -5.713 1.00 0.00 N flip ATOM 0 H HIS A 12 3.093 -2.156 -1.141 1.00 0.00 H new ATOM 0 HA HIS A 12 5.409 -0.642 -2.178 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.647 0.440 -1.489 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.036 1.402 -1.953 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.318 -0.704 -3.550 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.884 1.239 -4.514 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.459 -0.609 -6.173 1.00 0.00 H new ATOM 168 N PRO A 13 5.825 -1.171 0.393 1.00 0.00 N ATOM 169 CA PRO A 13 6.168 -1.114 1.793 1.00 0.00 C ATOM 170 C PRO A 13 7.085 0.048 2.132 1.00 0.00 C ATOM 171 O PRO A 13 7.190 0.434 3.287 1.00 0.00 O ATOM 172 CB PRO A 13 6.890 -2.449 2.040 1.00 0.00 C ATOM 173 CG PRO A 13 6.886 -3.164 0.722 1.00 0.00 C ATOM 174 CD PRO A 13 6.694 -2.111 -0.314 1.00 0.00 C ATOM 0 HA PRO A 13 5.284 -0.963 2.413 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.908 -2.284 2.392 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.379 -3.035 2.804 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.822 -3.700 0.566 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.086 -3.903 0.681 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.636 -1.653 -0.615 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.227 -2.503 -1.218 1.00 0.00 H new ATOM 182 N ASP A 14 7.722 0.628 1.132 1.00 0.00 N ATOM 183 CA ASP A 14 8.672 1.697 1.394 1.00 0.00 C ATOM 184 C ASP A 14 7.986 2.989 1.766 1.00 0.00 C ATOM 185 O ASP A 14 8.314 3.597 2.782 1.00 0.00 O ATOM 186 CB ASP A 14 9.641 1.924 0.241 1.00 0.00 C ATOM 187 CG ASP A 14 10.561 3.099 0.509 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.503 2.970 1.318 1.00 0.00 O ATOM 189 OD2 ASP A 14 10.371 4.174 -0.094 1.00 0.00 O ATOM 0 H ASP A 14 7.604 0.385 0.149 1.00 0.00 H new ATOM 0 HA ASP A 14 9.257 1.362 2.251 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.236 1.024 0.082 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.080 2.102 -0.677 1.00 0.00 H new ATOM 194 N LEU A 15 7.019 3.403 0.980 1.00 0.00 N ATOM 195 CA LEU A 15 6.352 4.651 1.279 1.00 0.00 C ATOM 196 C LEU A 15 5.168 4.433 2.205 1.00 0.00 C ATOM 197 O LEU A 15 4.651 5.374 2.809 1.00 0.00 O ATOM 198 CB LEU A 15 5.926 5.454 0.017 1.00 0.00 C ATOM 199 CG LEU A 15 4.731 4.953 -0.824 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.373 5.974 -1.885 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.024 3.635 -1.489 1.00 0.00 C ATOM 0 H LEU A 15 6.683 2.912 0.152 1.00 0.00 H new ATOM 0 HA LEU A 15 7.094 5.265 1.790 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.700 6.471 0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.791 5.512 -0.643 1.00 0.00 H new ATOM 0 HG LEU A 15 3.894 4.813 -0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.529 5.609 -2.471 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.103 6.916 -1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.229 6.132 -2.541 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.157 3.320 -2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.884 3.744 -2.150 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.244 2.885 -0.729 1.00 0.00 H new ATOM 213 N CYS A 16 4.736 3.205 2.310 1.00 0.00 N ATOM 214 CA CYS A 16 3.665 2.854 3.138 1.00 0.00 C ATOM 215 C CYS A 16 4.072 1.704 4.060 1.00 0.00 C ATOM 216 O CYS A 16 3.991 0.525 3.685 1.00 0.00 O ATOM 217 CB CYS A 16 2.522 2.447 2.258 1.00 0.00 C ATOM 218 SG CYS A 16 1.892 3.755 1.158 1.00 0.00 S ATOM 0 H CYS A 16 5.143 2.420 1.802 1.00 0.00 H new ATOM 0 HA CYS A 16 3.372 3.696 3.766 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.837 1.601 1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.704 2.099 2.889 1.00 0.00 H new