USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 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 -36:sc= 0.538 USER MOD Single : A 10 ASN : amide:sc= -1.07 X(o=-1.1,f=-0.8!) USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= -0.0253 (180deg=-0.165) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.206 F(o=-1,f=0.21) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -3.624 3.634 -3.438 1.00 0.00 N ATOM 11 CA CYS A 2 -2.747 2.487 -3.193 1.00 0.00 C ATOM 12 C CYS A 2 -2.534 2.268 -1.715 1.00 0.00 C ATOM 13 O CYS A 2 -2.712 1.179 -1.201 1.00 0.00 O ATOM 14 CB CYS A 2 -1.400 2.705 -3.842 1.00 0.00 C ATOM 15 SG CYS A 2 -0.322 1.233 -3.831 1.00 0.00 S ATOM 0 HA CYS A 2 -3.233 1.610 -3.622 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.553 3.023 -4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.889 3.520 -3.330 1.00 0.00 H new ATOM 20 N CYS A 3 -2.179 3.312 -1.030 1.00 0.00 N ATOM 21 CA CYS A 3 -1.920 3.214 0.404 1.00 0.00 C ATOM 22 C CYS A 3 -3.225 2.986 1.198 1.00 0.00 C ATOM 23 O CYS A 3 -3.202 2.580 2.362 1.00 0.00 O ATOM 24 CB CYS A 3 -1.148 4.431 0.933 1.00 0.00 C ATOM 25 SG CYS A 3 -0.571 4.237 2.658 1.00 0.00 S ATOM 0 H CYS A 3 -2.058 4.245 -1.424 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.284 2.342 0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.288 4.613 0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.787 5.312 0.869 1.00 0.00 H new ATOM 30 N SER A 4 -4.346 3.224 0.567 1.00 0.00 N ATOM 31 CA SER A 4 -5.628 2.973 1.176 1.00 0.00 C ATOM 32 C SER A 4 -6.185 1.635 0.666 1.00 0.00 C ATOM 33 O SER A 4 -7.335 1.266 0.948 1.00 0.00 O ATOM 34 CB SER A 4 -6.598 4.130 0.867 1.00 0.00 C ATOM 35 OG SER A 4 -7.862 3.948 1.506 1.00 0.00 O ATOM 0 H SER A 4 -4.397 3.596 -0.381 1.00 0.00 H new ATOM 0 HA SER A 4 -5.512 2.912 2.258 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.157 5.071 1.195 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.743 4.205 -0.211 1.00 0.00 H new ATOM 0 HG SER A 4 -8.094 2.996 1.506 1.00 0.00 H new ATOM 41 N ASP A 5 -5.371 0.911 -0.074 1.00 0.00 N ATOM 42 CA ASP A 5 -5.771 -0.360 -0.616 1.00 0.00 C ATOM 43 C ASP A 5 -4.727 -1.395 -0.299 1.00 0.00 C ATOM 44 O ASP A 5 -3.664 -1.422 -0.923 1.00 0.00 O ATOM 45 CB ASP A 5 -6.006 -0.270 -2.125 1.00 0.00 C ATOM 46 CG ASP A 5 -6.555 -1.544 -2.699 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.557 -2.047 -2.157 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.989 -2.067 -3.708 1.00 0.00 O ATOM 0 H ASP A 5 -4.419 1.190 -0.313 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.715 -0.653 -0.156 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.698 0.546 -2.334 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.067 -0.027 -2.622 1.00 0.00 H new ATOM 53 N PRO A 6 -4.996 -2.242 0.713 1.00 0.00 N ATOM 54 CA PRO A 6 -4.063 -3.267 1.183 1.00 0.00 C ATOM 55 C PRO A 6 -3.341 -4.068 0.070 1.00 0.00 C ATOM 56 O PRO A 6 -2.116 -4.117 0.097 1.00 0.00 O ATOM 57 CB PRO A 6 -4.906 -4.161 2.090 1.00 0.00 C ATOM 58 CG PRO A 6 -5.982 -3.263 2.587 1.00 0.00 C ATOM 59 CD PRO A 6 -6.257 -2.268 1.489 1.00 0.00 C ATOM 0 HA PRO A 6 -3.224 -2.801 1.700 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.316 -5.010 1.543 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.315 -4.567 2.911 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.880 -3.832 2.828 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.672 -2.756 3.500 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.101 -2.576 0.871 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.499 -1.285 1.892 1.00 0.00 H new ATOM 67 N PRO A 7 -4.054 -4.653 -0.971 1.00 0.00 N ATOM 68 CA PRO A 7 -3.389 -5.430 -2.038 1.00 0.00 C ATOM 69 C PRO A 7 -2.423 -4.590 -2.888 1.00 0.00 C ATOM 70 O PRO A 7 -1.641 -5.128 -3.667 1.00 0.00 O ATOM 71 CB PRO A 7 -4.547 -5.935 -2.905 1.00 0.00 C ATOM 72 CG PRO A 7 -5.741 -5.850 -2.031 1.00 0.00 C ATOM 73 CD PRO A 7 -5.522 -4.639 -1.185 1.00 0.00 C ATOM 0 HA PRO A 7 -2.773 -6.223 -1.614 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.667 -5.323 -3.799 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.374 -6.958 -3.239 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.654 -5.759 -2.619 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.845 -6.745 -1.418 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.849 -3.729 -1.688 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.069 -4.698 -0.244 1.00 0.00 H new ATOM 81 N CYS A 8 -2.503 -3.288 -2.770 1.00 0.00 N ATOM 82 CA CYS A 8 -1.578 -2.421 -3.460 1.00 0.00 C ATOM 83 C CYS A 8 -0.473 -2.047 -2.494 1.00 0.00 C ATOM 84 O CYS A 8 0.708 -2.197 -2.786 1.00 0.00 O ATOM 85 CB CYS A 8 -2.281 -1.148 -3.975 1.00 0.00 C ATOM 86 SG CYS A 8 -1.254 -0.086 -5.069 1.00 0.00 S ATOM 0 H CYS A 8 -3.199 -2.804 -2.203 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.172 -2.943 -4.326 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.180 -1.441 -4.517 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.604 -0.557 -3.118 1.00 0.00 H new ATOM 91 N ARG A 9 -0.880 -1.643 -1.311 1.00 0.00 N ATOM 92 CA ARG A 9 0.004 -1.145 -0.273 1.00 0.00 C ATOM 93 C ARG A 9 1.021 -2.171 0.144 1.00 0.00 C ATOM 94 O ARG A 9 2.166 -1.837 0.390 1.00 0.00 O ATOM 95 CB ARG A 9 -0.814 -0.785 0.917 1.00 0.00 C ATOM 96 CG ARG A 9 -0.081 0.069 1.929 1.00 0.00 C ATOM 97 CD ARG A 9 -1.005 0.516 3.040 1.00 0.00 C ATOM 98 NE ARG A 9 -1.623 -0.605 3.750 1.00 0.00 N ATOM 99 CZ ARG A 9 -2.853 -0.589 4.278 1.00 0.00 C ATOM 100 NH1 ARG A 9 -3.681 0.430 4.038 1.00 0.00 N ATOM 101 NH2 ARG A 9 -3.262 -1.601 5.019 1.00 0.00 N ATOM 0 H ARG A 9 -1.862 -1.651 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 9 0.536 -0.281 -0.672 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.706 -0.253 0.585 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.151 -1.700 1.404 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.751 -0.495 2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.344 0.942 1.433 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.445 1.125 3.750 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.787 1.151 2.623 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.077 -1.461 3.850 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.378 1.205 3.448 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.616 0.434 4.445 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.642 -2.393 5.188 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.199 -1.592 5.423 1.00 0.00 H new ATOM 115 N ASN A 10 0.607 -3.404 0.225 1.00 0.00 N ATOM 116 CA ASN A 10 1.525 -4.475 0.645 1.00 0.00 C ATOM 117 C ASN A 10 2.631 -4.746 -0.397 1.00 0.00 C ATOM 118 O ASN A 10 3.569 -5.483 -0.129 1.00 0.00 O ATOM 119 CB ASN A 10 0.814 -5.788 1.074 1.00 0.00 C ATOM 120 CG ASN A 10 0.319 -6.669 -0.065 1.00 0.00 C ATOM 121 OD1 ASN A 10 -0.795 -6.535 -0.539 1.00 0.00 O ATOM 122 ND2 ASN A 10 1.136 -7.598 -0.487 1.00 0.00 N ATOM 0 H ASN A 10 -0.343 -3.710 0.013 1.00 0.00 H new ATOM 0 HA ASN A 10 2.005 -4.090 1.545 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.503 -6.370 1.687 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.036 -5.530 1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.846 -8.233 -1.231 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.064 -7.688 -0.072 1.00 0.00 H new ATOM 129 N LYS A 11 2.519 -4.153 -1.575 1.00 0.00 N ATOM 130 CA LYS A 11 3.562 -4.227 -2.572 1.00 0.00 C ATOM 131 C LYS A 11 4.445 -2.997 -2.459 1.00 0.00 C ATOM 132 O LYS A 11 5.515 -2.911 -3.078 1.00 0.00 O ATOM 133 CB LYS A 11 2.974 -4.275 -3.991 1.00 0.00 C ATOM 134 CG LYS A 11 2.467 -5.632 -4.482 1.00 0.00 C ATOM 135 CD LYS A 11 1.323 -6.177 -3.656 1.00 0.00 C ATOM 136 CE LYS A 11 0.806 -7.493 -4.212 1.00 0.00 C ATOM 137 NZ LYS A 11 1.846 -8.541 -4.249 1.00 0.00 N ATOM 0 H LYS A 11 1.704 -3.610 -1.861 1.00 0.00 H new ATOM 0 HA LYS A 11 4.136 -5.137 -2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.148 -3.566 -4.041 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.737 -3.925 -4.687 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.145 -5.538 -5.519 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.290 -6.347 -4.467 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.653 -6.321 -2.627 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.512 -5.449 -3.632 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.030 -7.837 -3.603 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.422 -7.332 -5.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.406 -9.460 -4.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.541 -8.315 -4.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.325 -8.587 -3.327 1.00 0.00 H new ATOM 151 N HIS A 12 4.011 -2.058 -1.646 1.00 0.00 N ATOM 152 CA HIS A 12 4.667 -0.771 -1.522 1.00 0.00 C ATOM 153 C HIS A 12 4.790 -0.332 -0.034 1.00 0.00 C ATOM 154 O HIS A 12 4.451 0.819 0.309 1.00 0.00 O ATOM 155 CB HIS A 12 3.839 0.275 -2.304 1.00 0.00 C ATOM 156 CG HIS A 12 3.645 -0.040 -3.761 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.556 -0.507 -4.386 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.628 0.036 -4.723 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.846 -0.736 -5.725 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 4.111 -0.393 -5.874 1.00 0.00 N flip ATOM 0 H HIS A 12 3.190 -2.165 -1.050 1.00 0.00 H new ATOM 0 HA HIS A 12 5.676 -0.850 -1.927 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.860 0.370 -1.833 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.329 1.245 -2.218 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.651 -0.670 -3.945 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.640 0.382 -4.571 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.177 -1.115 -6.484 1.00 0.00 H new ATOM 168 N PRO A 13 5.338 -1.193 0.874 1.00 0.00 N ATOM 169 CA PRO A 13 5.403 -0.867 2.299 1.00 0.00 C ATOM 170 C PRO A 13 6.447 0.206 2.610 1.00 0.00 C ATOM 171 O PRO A 13 6.330 0.933 3.589 1.00 0.00 O ATOM 172 CB PRO A 13 5.775 -2.195 2.957 1.00 0.00 C ATOM 173 CG PRO A 13 6.522 -2.943 1.918 1.00 0.00 C ATOM 174 CD PRO A 13 5.947 -2.522 0.596 1.00 0.00 C ATOM 0 HA PRO A 13 4.463 -0.451 2.661 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.386 -2.037 3.846 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.886 -2.741 3.274 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.587 -2.717 1.968 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.417 -4.018 2.062 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.718 -2.455 -0.171 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.204 -3.235 0.239 1.00 0.00 H new ATOM 182 N ASP A 14 7.439 0.328 1.747 1.00 0.00 N ATOM 183 CA ASP A 14 8.494 1.320 1.933 1.00 0.00 C ATOM 184 C ASP A 14 8.066 2.648 1.331 1.00 0.00 C ATOM 185 O ASP A 14 8.621 3.701 1.632 1.00 0.00 O ATOM 186 CB ASP A 14 9.816 0.828 1.329 1.00 0.00 C ATOM 187 CG ASP A 14 10.947 1.823 1.419 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.593 1.905 2.488 1.00 0.00 O ATOM 189 OD2 ASP A 14 11.224 2.517 0.411 1.00 0.00 O ATOM 0 H ASP A 14 7.540 -0.245 0.909 1.00 0.00 H new ATOM 0 HA ASP A 14 8.660 1.467 3.000 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.114 -0.090 1.835 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.652 0.576 0.281 1.00 0.00 H new ATOM 194 N LEU A 15 7.015 2.597 0.549 1.00 0.00 N ATOM 195 CA LEU A 15 6.465 3.739 -0.077 1.00 0.00 C ATOM 196 C LEU A 15 5.449 4.352 0.873 1.00 0.00 C ATOM 197 O LEU A 15 5.468 5.557 1.135 1.00 0.00 O ATOM 198 CB LEU A 15 5.781 3.300 -1.363 1.00 0.00 C ATOM 199 CG LEU A 15 4.945 4.346 -2.074 1.00 0.00 C ATOM 200 CD1 LEU A 15 5.798 5.464 -2.635 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.078 3.726 -3.149 1.00 0.00 C ATOM 0 H LEU A 15 6.518 1.732 0.335 1.00 0.00 H new ATOM 0 HA LEU A 15 7.236 4.472 -0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.547 2.948 -2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.141 2.448 -1.135 1.00 0.00 H new ATOM 0 HG LEU A 15 4.284 4.786 -1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.160 6.192 -3.136 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.338 5.952 -1.823 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.511 5.054 -3.350 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.492 4.504 -3.638 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.710 3.231 -3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.406 2.996 -2.698 1.00 0.00 H new ATOM 213 N CYS A 16 4.583 3.521 1.397 1.00 0.00 N ATOM 214 CA CYS A 16 3.607 3.960 2.348 1.00 0.00 C ATOM 215 C CYS A 16 3.346 2.841 3.348 1.00 0.00 C ATOM 216 O CYS A 16 3.620 2.982 4.532 1.00 0.00 O ATOM 217 CB CYS A 16 2.315 4.407 1.653 1.00 0.00 C ATOM 218 SG CYS A 16 1.151 5.296 2.748 1.00 0.00 S ATOM 0 H CYS A 16 4.539 2.527 1.174 1.00 0.00 H new ATOM 0 HA CYS A 16 3.992 4.829 2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.571 5.052 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.814 3.531 1.242 1.00 0.00 H new