USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=1 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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.384 X(o=-0.38,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.430 3.882 -3.779 1.00 0.00 N ATOM 11 CA CYS A 2 -3.531 2.742 -3.790 1.00 0.00 C ATOM 12 C CYS A 2 -3.052 2.435 -2.395 1.00 0.00 C ATOM 13 O CYS A 2 -3.220 1.341 -1.898 1.00 0.00 O ATOM 14 CB CYS A 2 -2.330 3.046 -4.667 1.00 0.00 C ATOM 15 SG CYS A 2 -1.214 1.623 -4.996 1.00 0.00 S ATOM 0 HA CYS A 2 -4.071 1.880 -4.182 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.687 3.434 -5.621 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.750 3.840 -4.197 1.00 0.00 H new ATOM 20 N CYS A 3 -2.537 3.427 -1.740 1.00 0.00 N ATOM 21 CA CYS A 3 -1.962 3.241 -0.412 1.00 0.00 C ATOM 22 C CYS A 3 -3.054 3.058 0.668 1.00 0.00 C ATOM 23 O CYS A 3 -2.759 2.834 1.848 1.00 0.00 O ATOM 24 CB CYS A 3 -1.021 4.396 -0.062 1.00 0.00 C ATOM 25 SG CYS A 3 0.047 4.088 1.393 1.00 0.00 S ATOM 0 H CYS A 3 -2.495 4.384 -2.090 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.378 2.321 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.388 4.607 -0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.616 5.290 0.122 1.00 0.00 H new ATOM 30 N SER A 4 -4.297 3.176 0.278 1.00 0.00 N ATOM 31 CA SER A 4 -5.395 2.930 1.169 1.00 0.00 C ATOM 32 C SER A 4 -5.921 1.501 0.927 1.00 0.00 C ATOM 33 O SER A 4 -6.640 0.930 1.760 1.00 0.00 O ATOM 34 CB SER A 4 -6.492 3.985 0.943 1.00 0.00 C ATOM 35 OG SER A 4 -7.522 3.912 1.923 1.00 0.00 O ATOM 0 H SER A 4 -4.574 3.445 -0.666 1.00 0.00 H new ATOM 0 HA SER A 4 -5.071 3.008 2.207 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.046 4.979 0.961 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.926 3.848 -0.048 1.00 0.00 H new ATOM 0 HG SER A 4 -8.196 4.600 1.742 1.00 0.00 H new ATOM 41 N ASP A 5 -5.509 0.922 -0.188 1.00 0.00 N ATOM 42 CA ASP A 5 -5.918 -0.415 -0.590 1.00 0.00 C ATOM 43 C ASP A 5 -4.809 -1.392 -0.241 1.00 0.00 C ATOM 44 O ASP A 5 -3.716 -1.266 -0.753 1.00 0.00 O ATOM 45 CB ASP A 5 -6.196 -0.439 -2.103 1.00 0.00 C ATOM 46 CG ASP A 5 -6.634 -1.789 -2.617 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.783 -2.201 -2.331 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.855 -2.444 -3.341 1.00 0.00 O ATOM 0 H ASP A 5 -4.874 1.371 -0.848 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.830 -0.701 -0.066 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.967 0.296 -2.334 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.295 -0.132 -2.634 1.00 0.00 H new ATOM 53 N PRO A 6 -5.074 -2.367 0.652 1.00 0.00 N ATOM 54 CA PRO A 6 -4.055 -3.318 1.142 1.00 0.00 C ATOM 55 C PRO A 6 -3.149 -3.975 0.062 1.00 0.00 C ATOM 56 O PRO A 6 -1.934 -3.913 0.206 1.00 0.00 O ATOM 57 CB PRO A 6 -4.838 -4.339 1.973 1.00 0.00 C ATOM 58 CG PRO A 6 -6.095 -3.629 2.359 1.00 0.00 C ATOM 59 CD PRO A 6 -6.392 -2.628 1.267 1.00 0.00 C ATOM 0 HA PRO A 6 -3.308 -2.780 1.726 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.052 -5.238 1.396 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.273 -4.651 2.852 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.918 -4.335 2.469 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.975 -3.127 3.319 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.099 -3.028 0.540 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.832 -1.716 1.671 1.00 0.00 H new ATOM 67 N PRO A 7 -3.676 -4.579 -1.041 1.00 0.00 N ATOM 68 CA PRO A 7 -2.811 -5.168 -2.087 1.00 0.00 C ATOM 69 C PRO A 7 -1.960 -4.108 -2.805 1.00 0.00 C ATOM 70 O PRO A 7 -0.878 -4.389 -3.309 1.00 0.00 O ATOM 71 CB PRO A 7 -3.808 -5.796 -3.062 1.00 0.00 C ATOM 72 CG PRO A 7 -5.040 -5.981 -2.264 1.00 0.00 C ATOM 73 CD PRO A 7 -5.101 -4.801 -1.358 1.00 0.00 C ATOM 0 HA PRO A 7 -2.096 -5.877 -1.670 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.985 -5.148 -3.921 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.440 -6.746 -3.449 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.920 -6.031 -2.905 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.006 -6.911 -1.697 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.549 -3.936 -1.846 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.690 -5.004 -0.464 1.00 0.00 H new ATOM 81 N CYS A 8 -2.436 -2.889 -2.788 1.00 0.00 N ATOM 82 CA CYS A 8 -1.766 -1.776 -3.429 1.00 0.00 C ATOM 83 C CYS A 8 -0.909 -1.040 -2.361 1.00 0.00 C ATOM 84 O CYS A 8 -0.336 0.018 -2.602 1.00 0.00 O ATOM 85 CB CYS A 8 -2.852 -0.836 -4.007 1.00 0.00 C ATOM 86 SG CYS A 8 -2.430 0.087 -5.549 1.00 0.00 S ATOM 0 H CYS A 8 -3.308 -2.634 -2.325 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.113 -2.109 -4.235 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.745 -1.430 -4.202 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.114 -0.109 -3.238 1.00 0.00 H new ATOM 91 N ARG A 9 -0.816 -1.626 -1.178 1.00 0.00 N ATOM 92 CA ARG A 9 -0.086 -1.016 -0.086 1.00 0.00 C ATOM 93 C ARG A 9 0.996 -1.958 0.412 1.00 0.00 C ATOM 94 O ARG A 9 2.150 -1.590 0.528 1.00 0.00 O ATOM 95 CB ARG A 9 -1.061 -0.763 1.035 1.00 0.00 C ATOM 96 CG ARG A 9 -0.540 0.098 2.149 1.00 0.00 C ATOM 97 CD ARG A 9 -1.562 0.198 3.264 1.00 0.00 C ATOM 98 NE ARG A 9 -1.836 -1.114 3.852 1.00 0.00 N ATOM 99 CZ ARG A 9 -2.979 -1.503 4.426 1.00 0.00 C ATOM 100 NH1 ARG A 9 -4.020 -0.676 4.518 1.00 0.00 N ATOM 101 NH2 ARG A 9 -3.072 -2.728 4.917 1.00 0.00 N ATOM 0 H ARG A 9 -1.239 -2.526 -0.952 1.00 0.00 H new ATOM 0 HA ARG A 9 0.379 -0.090 -0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.953 -0.294 0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.369 -1.722 1.451 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.389 -0.320 2.536 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.308 1.093 1.770 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.197 0.876 4.036 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.487 0.625 2.876 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.081 -1.799 3.821 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.953 0.272 4.147 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.884 -0.991 4.959 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.277 -3.364 4.855 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.939 -3.036 5.357 1.00 0.00 H new ATOM 115 N ASN A 10 0.595 -3.174 0.688 1.00 0.00 N ATOM 116 CA ASN A 10 1.480 -4.221 1.230 1.00 0.00 C ATOM 117 C ASN A 10 2.586 -4.619 0.255 1.00 0.00 C ATOM 118 O ASN A 10 3.648 -5.084 0.654 1.00 0.00 O ATOM 119 CB ASN A 10 0.658 -5.440 1.699 1.00 0.00 C ATOM 120 CG ASN A 10 1.509 -6.591 2.217 1.00 0.00 C ATOM 121 OD1 ASN A 10 1.903 -6.611 3.387 1.00 0.00 O ATOM 122 ND2 ASN A 10 1.735 -7.580 1.388 1.00 0.00 N ATOM 0 H ASN A 10 -0.366 -3.487 0.547 1.00 0.00 H new ATOM 0 HA ASN A 10 1.986 -3.800 2.099 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.027 -5.124 2.486 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.048 -5.796 0.869 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.252 -8.401 1.703 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.394 -7.529 0.428 1.00 0.00 H new ATOM 129 N LYS A 11 2.358 -4.383 -1.007 1.00 0.00 N ATOM 130 CA LYS A 11 3.337 -4.669 -2.019 1.00 0.00 C ATOM 131 C LYS A 11 4.238 -3.467 -2.225 1.00 0.00 C ATOM 132 O LYS A 11 5.175 -3.500 -3.031 1.00 0.00 O ATOM 133 CB LYS A 11 2.624 -5.010 -3.315 1.00 0.00 C ATOM 134 CG LYS A 11 1.858 -6.318 -3.246 1.00 0.00 C ATOM 135 CD LYS A 11 1.216 -6.686 -4.567 1.00 0.00 C ATOM 136 CE LYS A 11 0.395 -7.959 -4.427 1.00 0.00 C ATOM 137 NZ LYS A 11 -0.195 -8.401 -5.710 1.00 0.00 N ATOM 0 H LYS A 11 1.488 -3.987 -1.363 1.00 0.00 H new ATOM 0 HA LYS A 11 3.950 -5.514 -1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.934 -4.204 -3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.355 -5.066 -4.121 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.535 -7.116 -2.940 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.087 -6.243 -2.479 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.577 -5.871 -4.907 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.986 -6.825 -5.326 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.028 -8.753 -4.030 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.402 -7.794 -3.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.744 -9.271 -5.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.821 -7.657 -6.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.565 -8.586 -6.396 1.00 0.00 H new ATOM 151 N HIS A 12 3.975 -2.429 -1.463 1.00 0.00 N ATOM 152 CA HIS A 12 4.656 -1.156 -1.595 1.00 0.00 C ATOM 153 C HIS A 12 5.083 -0.645 -0.198 1.00 0.00 C ATOM 154 O HIS A 12 4.709 0.466 0.210 1.00 0.00 O ATOM 155 CB HIS A 12 3.686 -0.153 -2.267 1.00 0.00 C ATOM 156 CG HIS A 12 3.201 -0.596 -3.620 1.00 0.00 C ATOM 157 ND1 HIS A 12 3.877 -0.387 -4.799 1.00 0.00 N ATOM 158 CD2 HIS A 12 2.101 -1.312 -3.947 1.00 0.00 C ATOM 159 CE1 HIS A 12 3.185 -0.976 -5.777 1.00 0.00 C ATOM 160 NE2 HIS A 12 2.092 -1.550 -5.313 1.00 0.00 N ATOM 0 H HIS A 12 3.273 -2.443 -0.723 1.00 0.00 H new ATOM 0 HA HIS A 12 5.552 -1.265 -2.206 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.826 0.000 -1.615 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.186 0.811 -2.367 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.346 -1.647 -3.251 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.482 -0.982 -6.815 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.389 -2.061 -5.846 1.00 0.00 H new ATOM 168 N PRO A 13 5.943 -1.414 0.527 1.00 0.00 N ATOM 169 CA PRO A 13 6.274 -1.131 1.931 1.00 0.00 C ATOM 170 C PRO A 13 7.277 0.003 2.118 1.00 0.00 C ATOM 171 O PRO A 13 7.673 0.315 3.244 1.00 0.00 O ATOM 172 CB PRO A 13 6.872 -2.447 2.404 1.00 0.00 C ATOM 173 CG PRO A 13 7.550 -2.994 1.201 1.00 0.00 C ATOM 174 CD PRO A 13 6.709 -2.584 0.024 1.00 0.00 C ATOM 0 HA PRO A 13 5.397 -0.797 2.485 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.576 -2.293 3.222 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.101 -3.126 2.770 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.563 -2.601 1.112 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.634 -4.079 1.261 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.325 -2.319 -0.835 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.047 -3.389 -0.294 1.00 0.00 H new ATOM 182 N ASP A 14 7.702 0.597 1.030 1.00 0.00 N ATOM 183 CA ASP A 14 8.634 1.705 1.094 1.00 0.00 C ATOM 184 C ASP A 14 7.887 2.990 1.386 1.00 0.00 C ATOM 185 O ASP A 14 8.226 3.732 2.305 1.00 0.00 O ATOM 186 CB ASP A 14 9.420 1.828 -0.205 1.00 0.00 C ATOM 187 CG ASP A 14 10.354 3.000 -0.205 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.450 2.912 0.382 1.00 0.00 O ATOM 189 OD2 ASP A 14 10.020 4.041 -0.802 1.00 0.00 O ATOM 0 H ASP A 14 7.419 0.334 0.086 1.00 0.00 H new ATOM 0 HA ASP A 14 9.344 1.517 1.900 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.990 0.914 -0.368 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.724 1.923 -1.039 1.00 0.00 H new ATOM 194 N LEU A 15 6.850 3.235 0.624 1.00 0.00 N ATOM 195 CA LEU A 15 6.047 4.408 0.824 1.00 0.00 C ATOM 196 C LEU A 15 4.921 4.124 1.798 1.00 0.00 C ATOM 197 O LEU A 15 4.471 5.007 2.523 1.00 0.00 O ATOM 198 CB LEU A 15 5.491 5.026 -0.492 1.00 0.00 C ATOM 199 CG LEU A 15 4.533 4.181 -1.371 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.808 5.078 -2.351 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.284 3.114 -2.154 1.00 0.00 C ATOM 0 H LEU A 15 6.544 2.634 -0.141 1.00 0.00 H new ATOM 0 HA LEU A 15 6.715 5.158 1.247 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.971 5.947 -0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.344 5.307 -1.110 1.00 0.00 H new ATOM 0 HG LEU A 15 3.824 3.692 -0.703 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.137 4.478 -2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.230 5.823 -1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.534 5.580 -2.991 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.579 2.542 -2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.018 3.589 -2.805 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.794 2.445 -1.461 1.00 0.00 H new ATOM 213 N CYS A 16 4.467 2.900 1.818 1.00 0.00 N ATOM 214 CA CYS A 16 3.425 2.504 2.670 1.00 0.00 C ATOM 215 C CYS A 16 3.899 1.364 3.565 1.00 0.00 C ATOM 216 O CYS A 16 3.791 0.196 3.205 1.00 0.00 O ATOM 217 CB CYS A 16 2.289 2.040 1.803 1.00 0.00 C ATOM 218 SG CYS A 16 1.711 3.268 0.574 1.00 0.00 S ATOM 0 H CYS A 16 4.829 2.153 1.226 1.00 0.00 H new ATOM 0 HA CYS A 16 3.108 3.330 3.307 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.598 1.137 1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.451 1.765 2.443 1.00 0.00 H new