USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 125 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 CYS N :NH3+ -168:sc= -0.243 (180deg=-0.577) USER MOD Single : A 5 GLN : amide:sc= -4.53! C(o=-4.5!,f=-11!) USER MOD Single : A 8 MET CE :methyl -161:sc= -0.129 (180deg=-0.656) USER MOD Single : A 9 LYS NZ :NH3+ -109:sc= 1.19 (180deg=-2.1) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.657 4.765 2.691 1.00 0.00 N ATOM 2 CA CYS A 1 1.407 3.821 3.560 1.00 0.00 C ATOM 3 C CYS A 1 2.884 3.796 3.180 1.00 0.00 C ATOM 4 O CYS A 1 3.758 3.777 4.047 1.00 0.00 O ATOM 5 CB CYS A 1 0.789 2.430 3.409 1.00 0.00 C ATOM 6 SG CYS A 1 1.387 1.199 4.613 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.291 4.923 3.087 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.167 5.670 2.641 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.570 4.363 1.736 1.00 0.00 H new ATOM 0 HA CYS A 1 1.341 4.145 4.599 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.293 2.516 3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.993 2.064 2.403 1.00 0.00 H new ATOM 13 N ARG A 2 3.155 3.809 1.877 1.00 0.00 N ATOM 14 CA ARG A 2 4.528 3.801 1.381 1.00 0.00 C ATOM 15 C ARG A 2 4.580 4.182 -0.096 1.00 0.00 C ATOM 16 O ARG A 2 5.172 5.200 -0.458 1.00 0.00 O ATOM 17 CB ARG A 2 5.164 2.426 1.585 1.00 0.00 C ATOM 18 CG ARG A 2 6.630 2.377 1.193 1.00 0.00 C ATOM 19 CD ARG A 2 7.201 0.975 1.337 1.00 0.00 C ATOM 20 NE ARG A 2 7.113 0.483 2.711 1.00 0.00 N ATOM 21 CZ ARG A 2 7.752 1.038 3.739 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.534 2.092 3.551 1.00 0.00 N ATOM 23 NH2 ARG A 2 7.610 0.535 4.957 1.00 0.00 N ATOM 0 H ARG A 2 2.443 3.825 1.147 1.00 0.00 H new ATOM 0 HA ARG A 2 5.091 4.541 1.949 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.066 2.140 2.632 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.614 1.689 1.000 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.743 2.712 0.162 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.197 3.068 1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.665 0.296 0.674 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.243 0.974 1.018 1.00 0.00 H new ATOM 0 HE ARG A 2 6.528 -0.333 2.893 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.648 2.482 2.615 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.021 2.513 4.342 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.011 -0.277 5.107 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.099 0.960 5.745 1.00 0.00 H new ATOM 37 N ARG A 3 3.955 3.368 -0.947 1.00 0.00 N ATOM 38 CA ARG A 3 3.935 3.635 -2.383 1.00 0.00 C ATOM 39 C ARG A 3 3.060 2.635 -3.133 1.00 0.00 C ATOM 40 O ARG A 3 3.331 2.298 -4.286 1.00 0.00 O ATOM 41 CB ARG A 3 5.364 3.631 -2.939 1.00 0.00 C ATOM 42 CG ARG A 3 6.210 2.438 -2.504 1.00 0.00 C ATOM 43 CD ARG A 3 5.801 1.153 -3.208 1.00 0.00 C ATOM 44 NE ARG A 3 6.627 0.018 -2.801 1.00 0.00 N ATOM 45 CZ ARG A 3 7.937 -0.064 -3.024 1.00 0.00 C ATOM 46 NH1 ARG A 3 8.570 0.912 -3.662 1.00 0.00 N ATOM 47 NH2 ARG A 3 8.614 -1.127 -2.612 1.00 0.00 N ATOM 0 H ARG A 3 3.458 2.522 -0.667 1.00 0.00 H new ATOM 0 HA ARG A 3 3.498 4.622 -2.534 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.317 3.649 -4.028 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.864 4.548 -2.627 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.260 2.645 -2.711 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.118 2.304 -1.426 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.755 0.937 -2.989 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.879 1.290 -4.287 1.00 0.00 H new ATOM 0 HE ARG A 3 6.173 -0.757 -2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.053 1.730 -3.984 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.574 0.844 -3.830 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.131 -1.882 -2.124 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.618 -1.190 -2.783 1.00 0.00 H new ATOM 61 N TRP A 4 1.997 2.178 -2.474 1.00 0.00 N ATOM 62 CA TRP A 4 1.067 1.225 -3.075 1.00 0.00 C ATOM 63 C TRP A 4 -0.132 0.959 -2.173 1.00 0.00 C ATOM 64 O TRP A 4 -1.276 1.125 -2.593 1.00 0.00 O ATOM 65 CB TRP A 4 1.756 -0.100 -3.439 1.00 0.00 C ATOM 66 CG TRP A 4 2.770 -0.601 -2.446 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.199 0.012 -1.302 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.477 -1.843 -2.518 1.00 0.00 C ATOM 69 NE1 TRP A 4 4.146 -0.759 -0.680 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.330 -1.907 -1.402 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.470 -2.902 -3.424 1.00 0.00 C ATOM 72 CZ2 TRP A 4 5.172 -2.990 -1.171 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.304 -3.981 -3.195 1.00 0.00 C ATOM 74 CH2 TRP A 4 5.146 -4.017 -2.076 1.00 0.00 C ATOM 0 H TRP A 4 1.758 2.453 -1.521 1.00 0.00 H new ATOM 0 HA TRP A 4 0.709 1.686 -3.995 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.989 -0.865 -3.565 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.248 0.020 -4.404 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.843 0.966 -0.941 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.635 -0.516 0.182 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.825 -2.880 -4.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.822 -3.020 -0.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.306 -4.808 -3.889 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.788 -4.872 -1.924 1.00 0.00 H new ATOM 85 N GLN A 5 0.126 0.547 -0.939 1.00 0.00 N ATOM 86 CA GLN A 5 -0.951 0.264 -0.001 1.00 0.00 C ATOM 87 C GLN A 5 -1.384 1.511 0.760 1.00 0.00 C ATOM 88 O GLN A 5 -1.568 1.470 1.977 1.00 0.00 O ATOM 89 CB GLN A 5 -0.544 -0.840 0.976 1.00 0.00 C ATOM 90 CG GLN A 5 -0.625 -2.236 0.381 1.00 0.00 C ATOM 91 CD GLN A 5 0.439 -2.514 -0.652 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.628 -2.525 -0.350 1.00 0.00 O ATOM 93 NE2 GLN A 5 0.006 -2.746 -1.883 1.00 0.00 N ATOM 0 H GLN A 5 1.064 0.402 -0.567 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.804 -0.080 -0.585 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.476 -0.657 1.315 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.186 -0.791 1.856 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.542 -2.969 1.183 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.606 -2.372 -0.074 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.994 -2.726 -2.084 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.673 -2.945 -2.629 1.00 0.00 H new ATOM 102 N TRP A 6 -1.577 2.610 0.040 1.00 0.00 N ATOM 103 CA TRP A 6 -2.023 3.852 0.663 1.00 0.00 C ATOM 104 C TRP A 6 -3.529 3.800 0.863 1.00 0.00 C ATOM 105 O TRP A 6 -4.044 4.130 1.932 1.00 0.00 O ATOM 106 CB TRP A 6 -1.632 5.080 -0.170 1.00 0.00 C ATOM 107 CG TRP A 6 -1.000 4.760 -1.495 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.307 4.950 -1.840 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.647 4.224 -2.657 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.516 4.554 -3.138 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.668 4.106 -3.662 1.00 0.00 C ATOM 112 CE3 TRP A 6 -2.956 3.825 -2.945 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -0.958 3.611 -4.931 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.242 3.335 -4.205 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.247 3.231 -5.185 1.00 0.00 C ATOM 0 H TRP A 6 -1.433 2.668 -0.968 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.527 3.950 1.629 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.523 5.684 -0.343 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.940 5.691 0.410 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.067 5.353 -1.187 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.408 4.588 -3.632 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.730 3.899 -2.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.192 3.530 -5.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.251 3.027 -4.438 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.502 2.843 -6.160 1.00 0.00 H new ATOM 126 N ARG A 7 -4.216 3.342 -0.172 1.00 0.00 N ATOM 127 CA ARG A 7 -5.660 3.185 -0.146 1.00 0.00 C ATOM 128 C ARG A 7 -5.977 1.697 -0.152 1.00 0.00 C ATOM 129 O ARG A 7 -6.799 1.211 0.624 1.00 0.00 O ATOM 130 CB ARG A 7 -6.294 3.863 -1.363 1.00 0.00 C ATOM 131 CG ARG A 7 -5.994 5.352 -1.478 1.00 0.00 C ATOM 132 CD ARG A 7 -6.652 6.158 -0.366 1.00 0.00 C ATOM 133 NE ARG A 7 -6.004 5.953 0.926 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.448 6.472 2.067 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.546 7.217 2.080 1.00 0.00 N ATOM 136 NH2 ARG A 7 -5.793 6.246 3.197 1.00 0.00 N ATOM 0 H ARG A 7 -3.786 3.068 -1.055 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.067 3.653 0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.944 3.363 -2.266 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.374 3.724 -1.320 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.916 5.507 -1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.342 5.718 -2.444 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.621 7.217 -0.621 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.703 5.879 -0.291 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.162 5.378 0.955 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.053 7.393 1.213 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.883 7.613 2.957 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.948 5.674 3.191 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.133 6.644 4.072 1.00 0.00 H new ATOM 150 N MET A 8 -5.275 0.985 -1.027 1.00 0.00 N ATOM 151 CA MET A 8 -5.414 -0.457 -1.157 1.00 0.00 C ATOM 152 C MET A 8 -4.447 -1.159 -0.206 1.00 0.00 C ATOM 153 O MET A 8 -3.513 -1.832 -0.640 1.00 0.00 O ATOM 154 CB MET A 8 -5.150 -0.883 -2.603 1.00 0.00 C ATOM 155 CG MET A 8 -3.867 -0.312 -3.186 1.00 0.00 C ATOM 156 SD MET A 8 -3.615 -0.780 -4.909 1.00 0.00 S ATOM 157 CE MET A 8 -3.534 -2.564 -4.771 1.00 0.00 C ATOM 0 H MET A 8 -4.593 1.394 -1.666 1.00 0.00 H new ATOM 0 HA MET A 8 -6.432 -0.743 -0.894 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.106 -1.971 -2.649 1.00 0.00 H new ATOM 0 HB3 MET A 8 -5.990 -0.571 -3.223 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.890 0.775 -3.109 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.019 -0.655 -2.593 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.057 -2.976 -5.660 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.954 -2.835 -3.889 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.542 -2.968 -4.680 1.00 0.00 H new ATOM 167 N LYS A 9 -4.667 -0.961 1.091 1.00 0.00 N ATOM 168 CA LYS A 9 -3.818 -1.538 2.133 1.00 0.00 C ATOM 169 C LYS A 9 -3.993 -3.051 2.246 1.00 0.00 C ATOM 170 O LYS A 9 -4.320 -3.568 3.315 1.00 0.00 O ATOM 171 CB LYS A 9 -4.127 -0.883 3.482 1.00 0.00 C ATOM 172 CG LYS A 9 -4.136 0.636 3.438 1.00 0.00 C ATOM 173 CD LYS A 9 -4.357 1.229 4.820 1.00 0.00 C ATOM 174 CE LYS A 9 -4.455 2.744 4.771 1.00 0.00 C ATOM 175 NZ LYS A 9 -5.619 3.198 3.962 1.00 0.00 N ATOM 0 H LYS A 9 -5.437 -0.397 1.450 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.783 -1.344 1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.098 -1.233 3.831 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.388 -1.212 4.213 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.190 0.995 3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.922 0.977 2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.271 0.819 5.250 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.537 0.938 5.476 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.542 3.135 5.785 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.537 3.154 4.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.281 3.618 3.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.233 2.386 3.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.158 3.909 4.497 1.00 0.00 H new ATOM 189 N LYS A 10 -3.763 -3.759 1.147 1.00 0.00 N ATOM 190 CA LYS A 10 -3.885 -5.208 1.137 1.00 0.00 C ATOM 191 C LYS A 10 -2.605 -5.856 1.655 1.00 0.00 C ATOM 192 O LYS A 10 -2.647 -6.755 2.496 1.00 0.00 O ATOM 193 CB LYS A 10 -4.209 -5.703 -0.276 1.00 0.00 C ATOM 194 CG LYS A 10 -3.186 -5.285 -1.323 1.00 0.00 C ATOM 195 CD LYS A 10 -3.626 -5.674 -2.727 1.00 0.00 C ATOM 196 CE LYS A 10 -3.783 -7.180 -2.874 1.00 0.00 C ATOM 197 NZ LYS A 10 -4.227 -7.560 -4.243 1.00 0.00 N ATOM 0 H LYS A 10 -3.491 -3.352 0.252 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.703 -5.494 1.799 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.278 -6.791 -0.263 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.189 -5.325 -0.568 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.036 -4.207 -1.275 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.226 -5.751 -1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.572 -5.186 -2.959 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.895 -5.313 -3.450 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.834 -7.668 -2.652 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.506 -7.543 -2.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.322 -8.594 -4.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.145 -7.115 -4.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.524 -7.236 -4.938 1.00 0.00 H new ATOM 211 N LEU A 11 -1.468 -5.387 1.150 1.00 0.00 N ATOM 212 CA LEU A 11 -0.170 -5.909 1.561 1.00 0.00 C ATOM 213 C LEU A 11 0.374 -5.122 2.748 1.00 0.00 C ATOM 214 O LEU A 11 1.310 -5.552 3.424 1.00 0.00 O ATOM 215 CB LEU A 11 0.821 -5.856 0.396 1.00 0.00 C ATOM 216 CG LEU A 11 2.192 -6.475 0.680 1.00 0.00 C ATOM 217 CD1 LEU A 11 2.056 -7.956 1.004 1.00 0.00 C ATOM 218 CD2 LEU A 11 3.123 -6.274 -0.505 1.00 0.00 C ATOM 0 H LEU A 11 -1.420 -4.644 0.453 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.301 -6.948 1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.379 -6.367 -0.460 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.963 -4.815 0.107 1.00 0.00 H new ATOM 0 HG LEU A 11 2.621 -5.972 1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.042 -8.377 1.203 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.425 -8.079 1.884 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.604 -8.474 0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.093 -6.720 -0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.696 -6.750 -1.388 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.248 -5.208 -0.692 1.00 0.00 H new ATOM 230 N GLY A 12 -0.219 -3.958 2.986 1.00 0.00 N ATOM 231 CA GLY A 12 0.210 -3.104 4.078 1.00 0.00 C ATOM 232 C GLY A 12 1.517 -2.398 3.773 1.00 0.00 C ATOM 233 O GLY A 12 2.293 -2.091 4.677 1.00 0.00 O ATOM 0 H GLY A 12 -0.995 -3.588 2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.562 -2.363 4.282 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.324 -3.702 4.982 1.00 0.00 H new ATOM 237 N CYS A 13 1.742 -2.139 2.486 1.00 0.00 N ATOM 238 CA CYS A 13 2.943 -1.461 2.013 1.00 0.00 C ATOM 239 C CYS A 13 4.188 -1.992 2.713 1.00 0.00 C ATOM 240 O CYS A 13 5.256 -2.025 2.065 1.00 0.00 O ATOM 241 CB CYS A 13 2.818 0.051 2.205 1.00 0.00 C ATOM 242 SG CYS A 13 3.195 0.640 3.887 1.00 0.00 S ATOM 0 H CYS A 13 1.093 -2.395 1.742 1.00 0.00 H new ATOM 0 HA CYS A 13 3.047 -1.666 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.486 0.549 1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.803 0.353 1.948 1.00 0.00 H new