USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 113 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 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -1.41 K(o=-1.4,f=-3.5!) USER MOD Single : A 6 GLN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.540 8.128 -0.332 1.00 0.00 N ATOM 2 CA ARG A 1 -0.227 6.711 -0.650 1.00 0.00 C ATOM 3 C ARG A 1 -1.130 5.759 0.129 1.00 0.00 C ATOM 4 O ARG A 1 -0.899 5.494 1.309 1.00 0.00 O ATOM 5 CB ARG A 1 1.242 6.448 -0.309 1.00 0.00 C ATOM 6 CG ARG A 1 2.134 6.310 -1.532 1.00 0.00 C ATOM 7 CD ARG A 1 3.437 5.600 -1.198 1.00 0.00 C ATOM 8 NE ARG A 1 4.568 6.524 -1.157 1.00 0.00 N ATOM 9 CZ ARG A 1 4.871 7.283 -0.106 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.130 7.232 0.995 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.918 8.094 -0.154 1.00 0.00 N ATOM 0 H1 ARG A 1 0.089 8.753 -0.876 1.00 0.00 H new ATOM 0 H2 ARG A 1 -1.529 8.330 -0.582 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.399 8.295 0.685 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.403 6.534 -1.711 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.614 7.263 0.312 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.311 5.537 0.286 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.606 5.756 -2.308 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.351 7.298 -1.938 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.341 5.101 -0.234 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.628 4.825 -1.940 1.00 0.00 H new ATOM 0 HE ARG A 1 5.161 6.592 -1.984 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.324 6.609 1.039 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.367 7.816 1.797 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.492 8.137 -0.996 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.150 8.675 0.651 1.00 0.00 H new ATOM 27 N CYS A 2 -2.158 5.247 -0.539 1.00 0.00 N ATOM 28 CA CYS A 2 -3.096 4.325 0.089 1.00 0.00 C ATOM 29 C CYS A 2 -2.737 2.879 -0.239 1.00 0.00 C ATOM 30 O CYS A 2 -3.417 2.221 -1.027 1.00 0.00 O ATOM 31 CB CYS A 2 -4.522 4.631 -0.371 1.00 0.00 C ATOM 32 SG CYS A 2 -5.787 4.399 0.921 1.00 0.00 S ATOM 0 H CYS A 2 -2.363 5.455 -1.516 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.035 4.456 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.565 5.661 -0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.764 3.991 -1.220 1.00 0.00 H new ATOM 37 N CYS A 3 -1.662 2.391 0.372 1.00 0.00 N ATOM 38 CA CYS A 3 -1.209 1.023 0.148 1.00 0.00 C ATOM 39 C CYS A 3 -1.707 0.096 1.252 1.00 0.00 C ATOM 40 O CYS A 3 -1.070 -0.911 1.564 1.00 0.00 O ATOM 41 CB CYS A 3 0.318 0.976 0.080 1.00 0.00 C ATOM 42 SG CYS A 3 0.978 -0.443 -0.852 1.00 0.00 S ATOM 0 H CYS A 3 -1.088 2.923 1.026 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.621 0.682 -0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.679 1.897 -0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.715 0.947 1.095 1.00 0.00 H new ATOM 47 N HIS A 4 -2.845 0.442 1.843 1.00 0.00 N ATOM 48 CA HIS A 4 -3.424 -0.353 2.912 1.00 0.00 C ATOM 49 C HIS A 4 -4.391 -1.395 2.356 1.00 0.00 C ATOM 50 O HIS A 4 -5.042 -1.168 1.335 1.00 0.00 O ATOM 51 CB HIS A 4 -4.148 0.549 3.915 1.00 0.00 C ATOM 52 CG HIS A 4 -3.534 1.899 4.085 1.00 0.00 C ATOM 53 ND1 HIS A 4 -3.618 2.904 3.143 1.00 0.00 N ATOM 54 CD2 HIS A 4 -2.831 2.405 5.111 1.00 0.00 C ATOM 55 CE1 HIS A 4 -2.985 3.974 3.592 1.00 0.00 C ATOM 56 NE2 HIS A 4 -2.498 3.697 4.786 1.00 0.00 N ATOM 0 H HIS A 4 -3.384 1.272 1.596 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.613 -0.873 3.422 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.183 0.672 3.594 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.172 0.049 4.883 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.574 1.890 6.025 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.884 4.914 3.070 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.962 4.337 5.372 1.00 0.00 H new ATOM 65 N PRO A 5 -4.500 -2.557 3.024 1.00 0.00 N ATOM 66 CA PRO A 5 -5.394 -3.635 2.592 1.00 0.00 C ATOM 67 C PRO A 5 -6.820 -3.148 2.362 1.00 0.00 C ATOM 68 O PRO A 5 -7.443 -3.475 1.352 1.00 0.00 O ATOM 69 CB PRO A 5 -5.350 -4.624 3.756 1.00 0.00 C ATOM 70 CG PRO A 5 -4.041 -4.375 4.421 1.00 0.00 C ATOM 71 CD PRO A 5 -3.761 -2.907 4.251 1.00 0.00 C ATOM 0 HA PRO A 5 -5.082 -4.064 1.640 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.180 -4.462 4.444 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.425 -5.653 3.403 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.082 -4.644 5.476 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.253 -4.977 3.969 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.109 -2.330 5.108 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.694 -2.711 4.147 1.00 0.00 H new ATOM 79 N GLN A 6 -7.332 -2.362 3.304 1.00 0.00 N ATOM 80 CA GLN A 6 -8.685 -1.828 3.202 1.00 0.00 C ATOM 81 C GLN A 6 -8.842 -0.984 1.942 1.00 0.00 C ATOM 82 O GLN A 6 -9.924 -0.916 1.358 1.00 0.00 O ATOM 83 CB GLN A 6 -9.019 -0.989 4.437 1.00 0.00 C ATOM 84 CG GLN A 6 -9.385 -1.820 5.656 1.00 0.00 C ATOM 85 CD GLN A 6 -9.698 -0.967 6.870 1.00 0.00 C ATOM 86 OE1 GLN A 6 -9.129 -1.164 7.944 1.00 0.00 O ATOM 87 NE2 GLN A 6 -10.607 -0.014 6.705 1.00 0.00 N ATOM 0 H GLN A 6 -6.830 -2.081 4.146 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.377 -2.668 3.144 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.163 -0.359 4.680 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.848 -0.322 4.200 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.249 -2.442 5.421 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.562 -2.494 5.892 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.053 0.113 5.797 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.859 0.591 7.487 1.00 0.00 H new ATOM 96 N CYS A 7 -7.754 -0.342 1.526 1.00 0.00 N ATOM 97 CA CYS A 7 -7.770 0.497 0.334 1.00 0.00 C ATOM 98 C CYS A 7 -7.619 -0.348 -0.927 1.00 0.00 C ATOM 99 O CYS A 7 -8.141 0.001 -1.986 1.00 0.00 O ATOM 100 CB CYS A 7 -6.649 1.537 0.404 1.00 0.00 C ATOM 101 SG CYS A 7 -7.189 3.236 0.025 1.00 0.00 S ATOM 0 H CYS A 7 -6.851 -0.387 1.997 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.731 1.010 0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.213 1.520 1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.860 1.253 -0.293 1.00 0.00 H new ATOM 106 N GLY A 8 -6.902 -1.460 -0.806 1.00 0.00 N ATOM 107 CA GLY A 8 -6.693 -2.337 -1.943 1.00 0.00 C ATOM 108 C GLY A 8 -5.225 -2.609 -2.202 1.00 0.00 C ATOM 109 O GLY A 8 -4.690 -2.227 -3.243 1.00 0.00 O ATOM 0 H GLY A 8 -6.461 -1.770 0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.209 -3.281 -1.770 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.139 -1.888 -2.831 1.00 0.00 H new ATOM 113 N MET A 9 -4.571 -3.268 -1.251 1.00 0.00 N ATOM 114 CA MET A 9 -3.154 -3.589 -1.379 1.00 0.00 C ATOM 115 C MET A 9 -2.899 -4.452 -2.611 1.00 0.00 C ATOM 116 O MET A 9 -2.890 -5.680 -2.530 1.00 0.00 O ATOM 117 CB MET A 9 -2.658 -4.310 -0.124 1.00 0.00 C ATOM 118 CG MET A 9 -3.400 -5.606 0.166 1.00 0.00 C ATOM 119 SD MET A 9 -2.354 -7.065 -0.011 1.00 0.00 S ATOM 120 CE MET A 9 -2.515 -7.796 1.616 1.00 0.00 C ATOM 0 H MET A 9 -5.000 -3.590 -0.383 1.00 0.00 H new ATOM 0 HA MET A 9 -2.605 -2.655 -1.494 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.595 -4.526 -0.235 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.760 -3.643 0.732 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.799 -5.572 1.180 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.251 -5.691 -0.509 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.923 -8.710 1.664 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.158 -7.092 2.368 1.00 0.00 H new ATOM 0 HE3 MET A 9 -3.562 -8.031 1.807 1.00 0.00 H new ATOM 130 N VAL A 10 -2.689 -3.799 -3.749 1.00 0.00 N ATOM 131 CA VAL A 10 -2.432 -4.505 -4.999 1.00 0.00 C ATOM 132 C VAL A 10 -1.257 -3.883 -5.746 1.00 0.00 C ATOM 133 O VAL A 10 -1.199 -3.922 -6.975 1.00 0.00 O ATOM 134 CB VAL A 10 -3.670 -4.500 -5.915 1.00 0.00 C ATOM 135 CG1 VAL A 10 -3.470 -5.445 -7.090 1.00 0.00 C ATOM 136 CG2 VAL A 10 -4.919 -4.873 -5.129 1.00 0.00 C ATOM 0 H VAL A 10 -2.692 -2.782 -3.832 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.191 -5.535 -4.737 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.803 -3.492 -6.308 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.355 -5.428 -7.726 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.602 -5.128 -7.668 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.309 -6.457 -6.719 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.783 -4.864 -5.793 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.798 -5.870 -4.705 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.072 -4.153 -4.325 1.00 0.00 H new ATOM 146 N GLU A 11 -0.322 -3.311 -4.995 1.00 0.00 N ATOM 147 CA GLU A 11 0.852 -2.680 -5.585 1.00 0.00 C ATOM 148 C GLU A 11 2.047 -2.769 -4.641 1.00 0.00 C ATOM 149 O GLU A 11 1.927 -2.501 -3.446 1.00 0.00 O ATOM 150 CB GLU A 11 0.558 -1.217 -5.919 1.00 0.00 C ATOM 151 CG GLU A 11 1.243 -0.733 -7.187 1.00 0.00 C ATOM 152 CD GLU A 11 2.658 -0.250 -6.938 1.00 0.00 C ATOM 153 OE1 GLU A 11 2.860 0.528 -5.983 1.00 0.00 O ATOM 154 OE2 GLU A 11 3.564 -0.651 -7.698 1.00 0.00 O ATOM 0 H GLU A 11 -0.355 -3.272 -3.976 1.00 0.00 H new ATOM 0 HA GLU A 11 1.097 -3.212 -6.505 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.519 -1.087 -6.025 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.874 -0.592 -5.084 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.263 -1.543 -7.916 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.659 0.076 -7.625 1.00 0.00 H new ATOM 161 N GLU A 12 3.198 -3.146 -5.185 1.00 0.00 N ATOM 162 CA GLU A 12 4.413 -3.269 -4.396 1.00 0.00 C ATOM 163 C GLU A 12 4.932 -1.890 -3.991 1.00 0.00 C ATOM 164 O GLU A 12 5.721 -1.277 -4.710 1.00 0.00 O ATOM 165 CB GLU A 12 5.474 -4.038 -5.194 1.00 0.00 C ATOM 166 CG GLU A 12 6.903 -3.748 -4.770 1.00 0.00 C ATOM 167 CD GLU A 12 7.802 -4.964 -4.874 1.00 0.00 C ATOM 168 OE1 GLU A 12 7.291 -6.095 -4.730 1.00 0.00 O ATOM 169 OE2 GLU A 12 9.018 -4.787 -5.099 1.00 0.00 O ATOM 0 H GLU A 12 3.313 -3.372 -6.173 1.00 0.00 H new ATOM 0 HA GLU A 12 4.190 -3.824 -3.485 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.286 -5.107 -5.091 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.364 -3.795 -6.251 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.307 -2.948 -5.391 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.906 -3.386 -3.742 1.00 0.00 H new ATOM 176 N CYS A 13 4.481 -1.410 -2.837 1.00 0.00 N ATOM 177 CA CYS A 13 4.898 -0.105 -2.336 1.00 0.00 C ATOM 178 C CYS A 13 6.159 -0.225 -1.487 1.00 0.00 C ATOM 179 O CYS A 13 6.779 -1.287 -1.426 1.00 0.00 O ATOM 180 CB CYS A 13 3.774 0.531 -1.515 1.00 0.00 C ATOM 181 SG CYS A 13 2.129 0.413 -2.289 1.00 0.00 S ATOM 0 H CYS A 13 3.827 -1.905 -2.231 1.00 0.00 H new ATOM 0 HA CYS A 13 5.119 0.532 -3.192 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.738 0.053 -0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.011 1.582 -1.348 1.00 0.00 H new ATOM 186 N ARG A 14 6.533 0.870 -0.834 1.00 0.00 N ATOM 187 CA ARG A 14 7.721 0.887 0.012 1.00 0.00 C ATOM 188 C ARG A 14 7.596 -0.125 1.146 1.00 0.00 C ATOM 189 O ARG A 14 8.592 -0.687 1.601 1.00 0.00 O ATOM 190 CB ARG A 14 7.943 2.288 0.585 1.00 0.00 C ATOM 191 CG ARG A 14 6.748 2.827 1.353 1.00 0.00 C ATOM 192 CD ARG A 14 7.182 3.670 2.541 1.00 0.00 C ATOM 193 NE ARG A 14 6.242 4.753 2.818 1.00 0.00 N ATOM 194 CZ ARG A 14 6.436 5.684 3.750 1.00 0.00 C ATOM 195 NH1 ARG A 14 7.534 5.667 4.495 1.00 0.00 N ATOM 196 NH2 ARG A 14 5.530 6.634 3.936 1.00 0.00 N ATOM 0 H ARG A 14 6.031 1.757 -0.874 1.00 0.00 H new ATOM 0 HA ARG A 14 8.579 0.612 -0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.810 2.268 1.245 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.179 2.972 -0.230 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.127 3.427 0.688 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.133 1.997 1.700 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.273 3.035 3.422 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.170 4.088 2.347 1.00 0.00 H new ATOM 0 HE ARG A 14 5.386 4.799 2.265 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.234 4.939 4.355 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.678 6.382 5.208 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.685 6.651 3.365 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.678 7.347 4.650 1.00 0.00 H new ATOM 210 N LYS A 15 6.367 -0.353 1.597 1.00 0.00 N ATOM 211 CA LYS A 15 6.113 -1.298 2.678 1.00 0.00 C ATOM 212 C LYS A 15 4.967 -2.238 2.320 1.00 0.00 C ATOM 213 O LYS A 15 5.171 -3.469 2.380 1.00 0.00 O ATOM 214 CB LYS A 15 5.788 -0.549 3.972 1.00 0.00 C ATOM 215 CG LYS A 15 5.959 -1.395 5.223 1.00 0.00 C ATOM 216 CD LYS A 15 5.568 -0.624 6.474 1.00 0.00 C ATOM 217 CE LYS A 15 6.377 -1.072 7.680 1.00 0.00 C ATOM 218 NZ LYS A 15 5.645 -2.078 8.497 1.00 0.00 N ATOM 0 H LYS A 15 5.532 0.104 1.231 1.00 0.00 H new ATOM 0 HA LYS A 15 7.014 -1.893 2.827 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.431 0.328 4.046 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.761 -0.188 3.925 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.348 -2.294 5.142 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.996 -1.721 5.304 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.721 0.442 6.308 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.506 -0.767 6.674 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.324 -1.496 7.345 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.616 -0.207 8.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.231 -2.358 9.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.753 -1.666 8.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.439 -2.915 7.915 1.00 0.00 H new TER 232 LYS A 15