USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 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 5 HIS : no HD1:sc= -0.469 X(o=-0.47,f=-0.067) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -140:sc= 0.61 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.839 3.838 -2.268 1.00 0.00 N ATOM 11 CA ARG A 2 -4.227 2.566 -2.059 1.00 0.00 C ATOM 12 C ARG A 2 -2.958 3.033 -1.447 1.00 0.00 C ATOM 13 O ARG A 2 -2.721 4.246 -1.431 1.00 0.00 O ATOM 14 CB ARG A 2 -3.969 1.729 -3.335 1.00 0.00 C ATOM 15 CG ARG A 2 -3.067 2.352 -4.416 1.00 0.00 C ATOM 16 CD ARG A 2 -2.799 1.339 -5.535 1.00 0.00 C ATOM 17 NE ARG A 2 -2.102 2.007 -6.682 1.00 0.00 N ATOM 18 CZ ARG A 2 -1.760 1.314 -7.809 1.00 0.00 C ATOM 19 NH1 ARG A 2 -1.984 -0.031 -7.894 1.00 0.00 N ATOM 20 NH2 ARG A 2 -1.201 1.974 -8.865 1.00 0.00 N ATOM 0 HA ARG A 2 -4.841 1.877 -1.480 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.527 0.780 -3.032 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.933 1.501 -3.790 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.543 3.242 -4.828 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.124 2.672 -3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.188 0.520 -5.156 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.739 0.904 -5.875 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.878 3.000 -6.620 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.410 -0.527 -7.112 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.725 -0.539 -8.740 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.040 2.980 -8.811 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.944 1.461 -9.709 1.00 0.00 H new ATOM 34 N CYS A 3 -2.125 2.110 -0.925 1.00 0.00 N ATOM 35 CA CYS A 3 -0.905 2.463 -0.248 1.00 0.00 C ATOM 36 C CYS A 3 0.178 1.856 -1.091 1.00 0.00 C ATOM 37 O CYS A 3 0.588 0.714 -0.890 1.00 0.00 O ATOM 38 CB CYS A 3 -0.856 1.949 1.220 1.00 0.00 C ATOM 39 SG CYS A 3 0.163 3.008 2.295 1.00 0.00 S ATOM 0 H CYS A 3 -2.298 1.106 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.801 3.544 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.869 1.900 1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.459 0.934 1.233 1.00 0.00 H new ATOM 44 N CYS A 4 0.635 2.615 -2.104 1.00 0.00 N ATOM 45 CA CYS A 4 1.624 2.169 -3.046 1.00 0.00 C ATOM 46 C CYS A 4 2.715 3.187 -2.930 1.00 0.00 C ATOM 47 O CYS A 4 2.843 4.092 -3.749 1.00 0.00 O ATOM 48 CB CYS A 4 1.091 2.095 -4.499 1.00 0.00 C ATOM 49 SG CYS A 4 2.286 1.442 -5.721 1.00 0.00 S ATOM 0 H CYS A 4 0.309 3.566 -2.276 1.00 0.00 H new ATOM 0 HA CYS A 4 1.951 1.153 -2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.199 1.468 -4.513 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.784 3.093 -4.810 1.00 0.00 H new ATOM 54 N HIS A 5 3.518 3.060 -1.865 1.00 0.00 N ATOM 55 CA HIS A 5 4.786 3.697 -1.727 1.00 0.00 C ATOM 56 C HIS A 5 5.324 2.773 -0.684 1.00 0.00 C ATOM 57 O HIS A 5 4.513 2.072 -0.073 1.00 0.00 O ATOM 58 CB HIS A 5 4.777 5.170 -1.218 1.00 0.00 C ATOM 59 CG HIS A 5 3.475 5.648 -0.636 1.00 0.00 C ATOM 60 ND1 HIS A 5 2.480 6.162 -1.424 1.00 0.00 N ATOM 61 CD2 HIS A 5 3.031 5.695 0.642 1.00 0.00 C ATOM 62 CE1 HIS A 5 1.460 6.501 -0.650 1.00 0.00 C ATOM 63 NE2 HIS A 5 1.768 6.227 0.610 1.00 0.00 N ATOM 0 H HIS A 5 3.271 2.485 -1.060 1.00 0.00 H new ATOM 0 HA HIS A 5 5.327 3.819 -2.665 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.554 5.279 -0.462 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.045 5.824 -2.048 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.570 5.374 1.521 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.529 6.931 -0.990 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.167 6.385 1.419 1.00 0.00 H new ATOM 71 N PRO A 6 6.614 2.672 -0.435 1.00 0.00 N ATOM 72 CA PRO A 6 7.136 1.759 0.567 1.00 0.00 C ATOM 73 C PRO A 6 7.076 2.437 1.910 1.00 0.00 C ATOM 74 O PRO A 6 7.366 1.806 2.924 1.00 0.00 O ATOM 75 CB PRO A 6 8.583 1.496 0.130 1.00 0.00 C ATOM 76 CG PRO A 6 8.972 2.719 -0.714 1.00 0.00 C ATOM 77 CD PRO A 6 7.651 3.142 -1.357 1.00 0.00 C ATOM 0 HA PRO A 6 6.577 0.827 0.652 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.242 1.385 0.992 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.659 0.576 -0.450 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.392 3.515 -0.099 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.721 2.467 -1.464 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.603 4.223 -1.487 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.532 2.697 -2.345 1.00 0.00 H new ATOM 85 N ALA A 7 6.648 3.715 1.947 1.00 0.00 N ATOM 86 CA ALA A 7 6.426 4.482 3.151 1.00 0.00 C ATOM 87 C ALA A 7 5.018 4.199 3.608 1.00 0.00 C ATOM 88 O ALA A 7 4.233 5.099 3.895 1.00 0.00 O ATOM 89 CB ALA A 7 6.584 5.994 2.893 1.00 0.00 C ATOM 0 H ALA A 7 6.445 4.244 1.099 1.00 0.00 H new ATOM 0 HA ALA A 7 7.160 4.199 3.906 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.410 6.541 3.819 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.593 6.198 2.534 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.861 6.313 2.142 1.00 0.00 H new ATOM 95 N CYS A 8 4.679 2.896 3.646 1.00 0.00 N ATOM 96 CA CYS A 8 3.397 2.371 4.007 1.00 0.00 C ATOM 97 C CYS A 8 3.714 1.503 5.177 1.00 0.00 C ATOM 98 O CYS A 8 3.638 1.944 6.320 1.00 0.00 O ATOM 99 CB CYS A 8 2.761 1.559 2.849 1.00 0.00 C ATOM 100 SG CYS A 8 2.045 2.696 1.628 1.00 0.00 S ATOM 0 H CYS A 8 5.346 2.162 3.409 1.00 0.00 H new ATOM 0 HA CYS A 8 2.665 3.146 4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.515 0.929 2.376 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.989 0.895 3.238 1.00 0.00 H new ATOM 105 N GLY A 9 4.117 0.246 4.941 1.00 0.00 N ATOM 106 CA GLY A 9 4.393 -0.651 6.015 1.00 0.00 C ATOM 107 C GLY A 9 4.527 -1.909 5.250 1.00 0.00 C ATOM 108 O GLY A 9 4.735 -1.848 4.036 1.00 0.00 O ATOM 0 H GLY A 9 4.252 -0.149 4.010 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.303 -0.390 6.556 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.587 -0.689 6.747 1.00 0.00 H new ATOM 112 N LYS A 10 4.363 -3.063 5.927 1.00 0.00 N ATOM 113 CA LYS A 10 4.465 -4.381 5.346 1.00 0.00 C ATOM 114 C LYS A 10 3.061 -4.881 5.149 1.00 0.00 C ATOM 115 O LYS A 10 2.747 -6.047 5.386 1.00 0.00 O ATOM 116 CB LYS A 10 5.253 -5.343 6.261 1.00 0.00 C ATOM 117 CG LYS A 10 6.725 -4.921 6.404 1.00 0.00 C ATOM 118 CD LYS A 10 7.503 -5.659 7.505 1.00 0.00 C ATOM 119 CE LYS A 10 7.650 -7.172 7.280 1.00 0.00 C ATOM 120 NZ LYS A 10 8.465 -7.778 8.364 1.00 0.00 N ATOM 0 H LYS A 10 4.150 -3.084 6.924 1.00 0.00 H new ATOM 0 HA LYS A 10 5.006 -4.334 4.401 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.786 -5.372 7.246 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.203 -6.353 5.855 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.229 -5.083 5.451 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.763 -3.851 6.607 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.497 -5.219 7.587 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.002 -5.494 8.459 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.666 -7.639 7.251 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.120 -7.359 6.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.556 -8.801 8.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.410 -7.343 8.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.000 -7.615 9.280 1.00 0.00 H new ATOM 134 N TYR A 11 2.210 -3.963 4.665 1.00 0.00 N ATOM 135 CA TYR A 11 0.941 -4.160 4.063 1.00 0.00 C ATOM 136 C TYR A 11 1.242 -3.090 3.078 1.00 0.00 C ATOM 137 O TYR A 11 1.727 -2.029 3.477 1.00 0.00 O ATOM 138 CB TYR A 11 -0.287 -3.700 4.884 1.00 0.00 C ATOM 139 CG TYR A 11 -0.790 -4.704 5.888 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.599 -6.094 5.770 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.576 -4.224 6.949 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.176 -6.975 6.690 1.00 0.00 C ATOM 143 CE2 TYR A 11 -2.141 -5.102 7.882 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.947 -6.481 7.749 1.00 0.00 C ATOM 145 OH TYR A 11 -2.541 -7.370 8.667 1.00 0.00 O ATOM 0 H TYR A 11 2.446 -2.972 4.704 1.00 0.00 H new ATOM 0 HA TYR A 11 0.672 -5.184 3.805 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.031 -2.780 5.409 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.097 -3.459 4.195 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.000 -6.484 4.960 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.747 -3.162 7.046 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.026 -8.039 6.583 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.726 -4.715 8.703 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.040 -6.861 9.339 1.00 0.00 H new ATOM 155 N TYR A 12 1.104 -3.386 1.790 1.00 0.00 N ATOM 156 CA TYR A 12 1.690 -2.586 0.762 1.00 0.00 C ATOM 157 C TYR A 12 0.798 -2.973 -0.361 1.00 0.00 C ATOM 158 O TYR A 12 0.527 -4.166 -0.506 1.00 0.00 O ATOM 159 CB TYR A 12 3.154 -3.058 0.509 1.00 0.00 C ATOM 160 CG TYR A 12 3.987 -2.294 -0.493 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.660 -1.031 -1.021 1.00 0.00 C ATOM 162 CD2 TYR A 12 5.189 -2.897 -0.899 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.499 -0.423 -1.966 1.00 0.00 C ATOM 164 CE2 TYR A 12 6.032 -2.287 -1.834 1.00 0.00 C ATOM 165 CZ TYR A 12 5.685 -1.042 -2.373 1.00 0.00 C ATOM 166 OH TYR A 12 6.524 -0.401 -3.317 1.00 0.00 O ATOM 0 H TYR A 12 0.580 -4.191 1.446 1.00 0.00 H new ATOM 0 HA TYR A 12 1.758 -1.515 0.951 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.680 -3.038 1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.117 -4.099 0.187 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.760 -0.529 -0.697 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.468 -3.852 -0.480 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.226 0.535 -2.384 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.946 -2.774 -2.139 1.00 0.00 H new ATOM 0 HH TYR A 12 7.308 -0.962 -3.492 1.00 0.00 H new ATOM 176 N SER A 13 0.290 -2.008 -1.160 1.00 0.00 N ATOM 177 CA SER A 13 -0.648 -2.299 -2.222 1.00 0.00 C ATOM 178 C SER A 13 0.065 -2.451 -3.521 1.00 0.00 C ATOM 179 O SER A 13 -0.555 -2.538 -4.576 1.00 0.00 O ATOM 180 CB SER A 13 -1.696 -1.177 -2.419 1.00 0.00 C ATOM 181 OG SER A 13 -2.337 -0.828 -1.191 1.00 0.00 O ATOM 0 H SER A 13 0.528 -1.020 -1.073 1.00 0.00 H new ATOM 0 HA SER A 13 -1.151 -3.220 -1.926 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.211 -0.296 -2.839 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.445 -1.502 -3.141 1.00 0.00 H new ATOM 0 HG SER A 13 -3.291 -0.672 -1.353 1.00 0.00 H new ATOM 187 N CYS A 14 1.395 -2.507 -3.452 1.00 0.00 N ATOM 188 CA CYS A 14 2.226 -2.786 -4.591 1.00 0.00 C ATOM 189 C CYS A 14 3.270 -3.798 -4.095 1.00 0.00 C ATOM 190 O CYS A 14 4.478 -3.579 -4.218 1.00 0.00 O ATOM 191 CB CYS A 14 2.909 -1.525 -5.171 1.00 0.00 C ATOM 192 SG CYS A 14 1.696 -0.473 -6.038 1.00 0.00 S ATOM 0 H CYS A 14 1.917 -2.356 -2.589 1.00 0.00 H new ATOM 0 HA CYS A 14 1.624 -3.175 -5.412 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.380 -0.959 -4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.701 -1.819 -5.860 1.00 0.00 H new