USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 81 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -1.32! C(o=-4.8!,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 68 N PHE A 5 -2.153 -4.680 1.140 1.00 0.00 N ATOM 69 CA PHE A 5 -2.411 -3.669 0.078 1.00 0.00 C ATOM 70 C PHE A 5 -3.560 -2.755 0.510 1.00 0.00 C ATOM 71 O PHE A 5 -3.478 -1.547 0.411 1.00 0.00 O ATOM 72 CB PHE A 5 -2.790 -4.383 -1.223 1.00 0.00 C ATOM 73 CG PHE A 5 -1.547 -4.951 -1.867 1.00 0.00 C ATOM 74 CD1 PHE A 5 -0.953 -6.107 -1.344 1.00 0.00 C ATOM 75 CD2 PHE A 5 -0.988 -4.323 -2.986 1.00 0.00 C ATOM 76 CE1 PHE A 5 0.199 -6.634 -1.940 1.00 0.00 C ATOM 77 CE2 PHE A 5 0.164 -4.850 -3.584 1.00 0.00 C ATOM 78 CZ PHE A 5 0.757 -6.005 -3.061 1.00 0.00 C ATOM 0 HA PHE A 5 -1.513 -3.072 -0.081 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.503 -5.181 -1.018 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.279 -3.686 -1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.384 -6.592 -0.481 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.445 -3.431 -3.389 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.657 -7.525 -1.536 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.594 -4.365 -4.448 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.645 -6.412 -3.522 1.00 0.00 H new ATOM 88 N LYS A 6 -4.630 -3.326 0.987 1.00 0.00 N ATOM 89 CA LYS A 6 -5.787 -2.498 1.427 1.00 0.00 C ATOM 90 C LYS A 6 -5.386 -1.666 2.645 1.00 0.00 C ATOM 91 O LYS A 6 -5.664 -0.486 2.719 1.00 0.00 O ATOM 92 CB LYS A 6 -6.959 -3.410 1.794 1.00 0.00 C ATOM 93 CG LYS A 6 -8.227 -2.571 1.961 1.00 0.00 C ATOM 94 CD LYS A 6 -9.296 -3.395 2.685 1.00 0.00 C ATOM 95 CE LYS A 6 -9.591 -4.667 1.886 1.00 0.00 C ATOM 96 NZ LYS A 6 -10.885 -5.250 2.342 1.00 0.00 N ATOM 0 H LYS A 6 -4.754 -4.333 1.091 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.086 -1.833 0.616 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.107 -4.160 1.017 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.741 -3.946 2.718 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.005 -1.667 2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.596 -2.254 0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.954 -3.654 3.687 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.206 -2.807 2.801 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.638 -4.438 0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.786 -5.390 2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.087 -6.114 1.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.824 -5.482 3.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.649 -4.561 2.191 1.00 0.00 H new ATOM 110 N ARG A 7 -4.731 -2.266 3.602 1.00 0.00 N ATOM 111 CA ARG A 7 -4.315 -1.500 4.811 1.00 0.00 C ATOM 112 C ARG A 7 -3.659 -0.193 4.370 1.00 0.00 C ATOM 113 O ARG A 7 -3.781 0.828 5.016 1.00 0.00 O ATOM 114 CB ARG A 7 -3.317 -2.325 5.626 1.00 0.00 C ATOM 115 CG ARG A 7 -4.033 -3.528 6.243 1.00 0.00 C ATOM 116 CD ARG A 7 -3.106 -4.215 7.248 1.00 0.00 C ATOM 117 NE ARG A 7 -3.652 -5.557 7.592 1.00 0.00 N ATOM 118 CZ ARG A 7 -2.895 -6.436 8.189 1.00 0.00 C ATOM 119 NH1 ARG A 7 -1.659 -6.139 8.485 1.00 0.00 N ATOM 120 NH2 ARG A 7 -3.373 -7.612 8.491 1.00 0.00 N ATOM 0 H ARG A 7 -4.467 -3.251 3.599 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.188 -1.285 5.428 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.501 -2.662 4.987 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.875 -1.710 6.410 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.948 -3.205 6.739 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.325 -4.231 5.462 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.106 -4.315 6.827 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.013 -3.607 8.148 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.618 -5.789 7.361 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.285 -5.220 8.250 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.067 -6.826 8.952 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.339 -7.844 8.260 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.781 -8.299 8.958 1.00 0.00 H new ATOM 134 N ASN A 8 -2.972 -0.223 3.266 1.00 0.00 N ATOM 135 CA ASN A 8 -2.309 1.001 2.760 1.00 0.00 C ATOM 136 C ASN A 8 -3.366 1.969 2.237 1.00 0.00 C ATOM 137 O ASN A 8 -3.540 3.058 2.744 1.00 0.00 O ATOM 138 CB ASN A 8 -1.361 0.617 1.628 1.00 0.00 C ATOM 139 CG ASN A 8 -0.530 -0.598 2.045 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.638 -1.060 3.260 1.00 0.00 O flip ATOM 141 ND2 ASN A 8 0.227 -1.131 1.257 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.842 -1.053 2.688 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.748 1.480 3.563 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.929 0.390 0.726 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.705 1.454 1.389 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.311 -0.770 0.307 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.778 -1.939 1.546 1.00 0.00 H new ATOM 148 N ARG A 9 -4.077 1.571 1.223 1.00 0.00 N ATOM 149 CA ARG A 9 -5.131 2.450 0.651 1.00 0.00 C ATOM 150 C ARG A 9 -6.077 2.896 1.766 1.00 0.00 C ATOM 151 O ARG A 9 -6.936 3.733 1.572 1.00 0.00 O ATOM 152 CB ARG A 9 -5.910 1.671 -0.406 1.00 0.00 C ATOM 153 CG ARG A 9 -6.710 2.636 -1.291 1.00 0.00 C ATOM 154 CD ARG A 9 -5.845 3.101 -2.465 1.00 0.00 C ATOM 155 NE ARG A 9 -5.426 1.922 -3.271 1.00 0.00 N ATOM 156 CZ ARG A 9 -4.940 2.090 -4.472 1.00 0.00 C ATOM 157 NH1 ARG A 9 -4.824 3.292 -4.964 1.00 0.00 N ATOM 158 NH2 ARG A 9 -4.572 1.056 -5.178 1.00 0.00 N ATOM 0 H ARG A 9 -3.973 0.667 0.762 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.675 3.328 0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.223 1.088 -1.019 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.585 0.964 0.076 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.609 2.143 -1.662 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.037 3.495 -0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.403 3.800 -3.087 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.968 3.633 -2.096 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.518 0.982 -2.885 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.112 4.099 -4.411 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.445 3.425 -5.901 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.664 0.116 -4.792 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.193 1.188 -6.116 1.00 0.00 H new ATOM 172 N ALA A 10 -5.931 2.334 2.932 1.00 0.00 N ATOM 173 CA ALA A 10 -6.825 2.711 4.060 1.00 0.00 C ATOM 174 C ALA A 10 -6.615 4.180 4.431 1.00 0.00 C ATOM 175 O ALA A 10 -7.546 4.877 4.786 1.00 0.00 O ATOM 176 CB ALA A 10 -6.516 1.829 5.272 1.00 0.00 C ATOM 0 H ALA A 10 -5.229 1.628 3.153 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.862 2.567 3.755 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.171 2.105 6.099 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.680 0.783 5.012 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.477 1.970 5.569 1.00 0.00 H new ATOM 182 N ALA A 11 -5.402 4.660 4.353 1.00 0.00 N ATOM 183 CA ALA A 11 -5.135 6.087 4.703 1.00 0.00 C ATOM 184 C ALA A 11 -4.922 6.882 3.418 1.00 0.00 C ATOM 185 O ALA A 11 -4.693 8.073 3.452 1.00 0.00 O ATOM 186 CB ALA A 11 -3.881 6.171 5.575 1.00 0.00 C ATOM 0 H ALA A 11 -4.584 4.125 4.062 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.982 6.499 5.252 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.685 7.212 5.831 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.033 5.595 6.488 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.030 5.766 5.028 1.00 0.00 H new ATOM 192 N LEU A 12 -4.980 6.202 2.295 1.00 0.00 N ATOM 193 CA LEU A 12 -4.774 6.830 0.943 1.00 0.00 C ATOM 194 C LEU A 12 -3.512 6.228 0.335 1.00 0.00 C ATOM 195 O LEU A 12 -2.871 6.806 -0.512 1.00 0.00 O ATOM 196 CB LEU A 12 -4.698 8.381 1.019 1.00 0.00 C ATOM 197 CG LEU A 12 -3.253 8.946 1.195 1.00 0.00 C ATOM 198 CD1 LEU A 12 -2.314 7.994 1.966 1.00 0.00 C ATOM 199 CD2 LEU A 12 -2.641 9.275 -0.184 1.00 0.00 C ATOM 0 H LEU A 12 -5.169 5.200 2.258 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.632 6.615 0.307 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.131 8.799 0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.313 8.723 1.851 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.347 9.852 1.794 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.327 8.448 2.052 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.718 7.812 2.962 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.233 7.049 1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.633 9.668 -0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.600 8.369 -0.789 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.257 10.020 -0.687 1.00 0.00 H new ATOM 211 N GLU A 13 -3.160 5.052 0.786 1.00 0.00 N ATOM 212 CA GLU A 13 -1.943 4.370 0.279 1.00 0.00 C ATOM 213 C GLU A 13 -0.721 4.991 0.950 1.00 0.00 C ATOM 214 O GLU A 13 0.319 5.159 0.345 1.00 0.00 O ATOM 215 CB GLU A 13 -1.849 4.528 -1.230 1.00 0.00 C ATOM 216 CG GLU A 13 -0.907 3.467 -1.805 1.00 0.00 C ATOM 217 CD GLU A 13 -0.532 3.840 -3.239 1.00 0.00 C ATOM 218 OE1 GLU A 13 -1.197 4.696 -3.801 1.00 0.00 O ATOM 219 OE2 GLU A 13 0.414 3.265 -3.753 1.00 0.00 O ATOM 0 H GLU A 13 -3.676 4.531 1.495 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.990 3.306 0.511 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.838 4.430 -1.677 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.484 5.525 -1.478 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.009 3.392 -1.191 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.389 2.489 -1.787 1.00 0.00 H new