USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 69 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 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.355 K(o=-0.36,f=-6.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.04 K(o=-1,f=-0.019) USER MOD Single : A 15 ASN : amide:sc= -2.41 X(o=-2.4,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 4.618 -1.934 0.376 1.00 0.67 N ATOM 74 CA CYS A 5 3.264 -1.468 0.089 1.00 0.59 C ATOM 75 C CYS A 5 2.196 -2.225 0.875 1.00 0.48 C ATOM 76 O CYS A 5 1.224 -1.630 1.342 1.00 0.51 O ATOM 77 CB CYS A 5 2.984 -1.588 -1.411 1.00 0.74 C ATOM 78 SG CYS A 5 1.396 -0.872 -1.931 1.00 1.22 S ATOM 0 HA CYS A 5 3.212 -0.425 0.403 1.00 0.59 H new ATOM 0 HB2 CYS A 5 3.788 -1.098 -1.960 1.00 0.74 H new ATOM 0 HB3 CYS A 5 3.004 -2.642 -1.690 1.00 0.74 H new ATOM 83 N CYS A 6 2.389 -3.524 1.050 1.00 0.47 N ATOM 84 CA CYS A 6 1.390 -4.361 1.702 1.00 0.51 C ATOM 85 C CYS A 6 1.273 -3.993 3.175 1.00 0.37 C ATOM 86 O CYS A 6 0.215 -4.144 3.780 1.00 0.47 O ATOM 87 CB CYS A 6 1.750 -5.840 1.553 1.00 0.67 C ATOM 88 SG CYS A 6 0.389 -6.984 1.953 1.00 0.93 S ATOM 0 H CYS A 6 3.227 -4.022 0.750 1.00 0.47 H new ATOM 0 HA CYS A 6 0.428 -4.189 1.220 1.00 0.51 H new ATOM 0 HB2 CYS A 6 2.073 -6.022 0.528 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.599 -6.063 2.200 1.00 0.67 H new ATOM 0 HG CYS A 6 0.792 -8.210 1.795 1.00 0.93 H new ATOM 93 N SER A 7 2.365 -3.505 3.737 1.00 0.26 N ATOM 94 CA SER A 7 2.391 -3.055 5.117 1.00 0.30 C ATOM 95 C SER A 7 2.196 -1.557 5.219 1.00 0.25 C ATOM 96 O SER A 7 1.700 -1.047 6.223 1.00 0.36 O ATOM 97 CB SER A 7 3.732 -3.386 5.748 1.00 0.42 C ATOM 98 OG SER A 7 3.739 -4.689 6.311 1.00 1.13 O ATOM 0 H SER A 7 3.257 -3.410 3.251 1.00 0.26 H new ATOM 0 HA SER A 7 1.578 -3.565 5.634 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.517 -3.310 4.996 1.00 0.42 H new ATOM 0 HB3 SER A 7 3.961 -2.654 6.522 1.00 0.42 H new ATOM 0 HG SER A 7 4.617 -4.870 6.707 1.00 1.13 H new ATOM 104 N ASN A 8 2.587 -0.852 4.180 1.00 0.17 N ATOM 105 CA ASN A 8 2.764 0.577 4.285 1.00 0.19 C ATOM 106 C ASN A 8 1.430 1.311 4.183 1.00 0.15 C ATOM 107 O ASN A 8 0.749 1.240 3.158 1.00 0.13 O ATOM 108 CB ASN A 8 3.715 1.072 3.199 1.00 0.28 C ATOM 109 CG ASN A 8 3.931 2.569 3.259 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.218 3.331 2.616 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.909 2.997 4.037 1.00 1.48 N ATOM 0 H ASN A 8 2.787 -1.243 3.259 1.00 0.17 H new ATOM 0 HA ASN A 8 3.194 0.789 5.264 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.674 0.565 3.301 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.316 0.804 2.221 1.00 0.28 H new ATOM 0 HD21 ASN A 8 5.095 3.997 4.120 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.479 2.328 4.555 1.00 1.48 H new ATOM 118 N PRO A 9 1.055 2.043 5.248 1.00 0.21 N ATOM 119 CA PRO A 9 -0.229 2.750 5.341 1.00 0.25 C ATOM 120 C PRO A 9 -0.445 3.744 4.206 1.00 0.22 C ATOM 121 O PRO A 9 -1.565 3.930 3.740 1.00 0.26 O ATOM 122 CB PRO A 9 -0.107 3.495 6.669 1.00 0.36 C ATOM 123 CG PRO A 9 0.836 2.697 7.458 1.00 0.76 C ATOM 124 CD PRO A 9 1.857 2.253 6.468 1.00 0.32 C ATOM 0 HA PRO A 9 -1.074 2.065 5.277 1.00 0.25 H new ATOM 0 HB2 PRO A 9 0.261 4.510 6.521 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.073 3.575 7.168 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.286 3.287 8.257 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.342 1.847 7.929 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.631 3.006 6.319 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.358 1.339 6.786 1.00 0.32 H new ATOM 132 N ALA A 10 0.633 4.369 3.759 1.00 0.23 N ATOM 133 CA ALA A 10 0.545 5.380 2.713 1.00 0.28 C ATOM 134 C ALA A 10 0.336 4.745 1.343 1.00 0.20 C ATOM 135 O ALA A 10 -0.088 5.413 0.400 1.00 0.22 O ATOM 136 CB ALA A 10 1.791 6.253 2.712 1.00 0.41 C ATOM 0 H ALA A 10 1.578 4.196 4.102 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.322 6.006 2.925 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.709 7.003 1.925 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.888 6.749 3.678 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.669 5.633 2.533 1.00 0.41 H new ATOM 142 N CYS A 11 0.615 3.452 1.233 1.00 0.16 N ATOM 143 CA CYS A 11 0.467 2.771 -0.031 1.00 0.19 C ATOM 144 C CYS A 11 -0.925 2.256 -0.008 1.00 0.16 C ATOM 145 O CYS A 11 -1.717 2.399 -0.940 1.00 0.21 O ATOM 146 CB CYS A 11 1.475 1.630 -0.177 1.00 0.27 C ATOM 147 SG CYS A 11 1.746 1.122 -1.909 1.00 0.58 S ATOM 0 H CYS A 11 0.942 2.865 2.001 1.00 0.16 H new ATOM 0 HA CYS A 11 0.654 3.432 -0.877 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.426 1.937 0.257 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.126 0.771 0.396 1.00 0.27 H new ATOM 152 N ARG A 12 -1.199 1.710 1.155 1.00 0.16 N ATOM 153 CA ARG A 12 -2.485 1.238 1.539 1.00 0.20 C ATOM 154 C ARG A 12 -3.592 2.274 1.344 1.00 0.16 C ATOM 155 O ARG A 12 -4.761 1.921 1.178 1.00 0.16 O ATOM 156 CB ARG A 12 -2.388 0.820 2.978 1.00 0.26 C ATOM 157 CG ARG A 12 -2.020 -0.631 3.145 1.00 0.41 C ATOM 158 CD ARG A 12 -1.278 -0.852 4.436 1.00 0.64 C ATOM 159 NE ARG A 12 -1.440 -2.219 4.914 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.280 -2.603 6.182 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.978 -1.715 7.120 1.00 2.03 N ATOM 162 NH2 ARG A 12 -1.439 -3.877 6.512 1.00 3.00 N ATOM 0 H ARG A 12 -0.494 1.583 1.881 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.764 0.402 0.898 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.644 1.438 3.481 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.343 1.006 3.470 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.922 -1.243 3.130 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.402 -0.953 2.306 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.219 -0.639 4.290 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -1.642 -0.155 5.191 1.00 0.64 H new ATOM 0 HE ARG A 12 -1.694 -2.933 4.231 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.867 -0.731 6.874 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.857 -2.016 8.087 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -1.683 -4.562 5.797 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -1.317 -4.172 7.481 1.00 3.00 H new ATOM 176 N TYR A 13 -3.222 3.549 1.364 1.00 0.18 N ATOM 177 CA TYR A 13 -4.145 4.628 1.081 1.00 0.22 C ATOM 178 C TYR A 13 -4.850 4.404 -0.259 1.00 0.23 C ATOM 179 O TYR A 13 -6.035 4.692 -0.407 1.00 0.31 O ATOM 180 CB TYR A 13 -3.376 5.941 1.074 1.00 0.29 C ATOM 181 CG TYR A 13 -4.225 7.139 0.808 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.123 7.600 1.746 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.116 7.804 -0.388 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.903 8.709 1.492 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.883 8.909 -0.657 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.778 9.362 0.285 1.00 0.89 C ATOM 187 OH TYR A 13 -6.553 10.467 0.017 1.00 1.11 O ATOM 0 H TYR A 13 -2.274 3.858 1.577 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.914 4.660 1.853 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.881 6.066 2.037 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.593 5.888 0.318 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.217 7.087 2.692 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.415 7.451 -1.130 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.605 9.062 2.232 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -4.785 9.421 -1.603 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.339 10.807 -0.877 1.00 1.11 H new ATOM 197 N ASN A 14 -4.112 3.880 -1.228 1.00 0.24 N ATOM 198 CA ASN A 14 -4.675 3.562 -2.533 1.00 0.34 C ATOM 199 C ASN A 14 -4.646 2.060 -2.722 1.00 0.32 C ATOM 200 O ASN A 14 -4.776 1.544 -3.832 1.00 0.46 O ATOM 201 CB ASN A 14 -3.894 4.250 -3.654 1.00 0.48 C ATOM 202 CG ASN A 14 -4.055 5.761 -3.650 1.00 1.36 C ATOM 203 OD1 ASN A 14 -3.114 6.493 -3.964 1.00 2.20 O ATOM 204 ND2 ASN A 14 -5.245 6.242 -3.320 1.00 2.15 N ATOM 0 H ASN A 14 -3.119 3.666 -1.134 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.702 3.925 -2.576 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -2.837 4.003 -3.557 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.227 3.857 -4.615 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -5.406 7.249 -3.320 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -6.000 5.605 -3.066 1.00 2.15 H new ATOM 211 N ASN A 15 -4.462 1.368 -1.612 1.00 0.21 N ATOM 212 CA ASN A 15 -4.244 -0.068 -1.612 1.00 0.29 C ATOM 213 C ASN A 15 -4.923 -0.721 -0.407 1.00 0.28 C ATOM 214 O ASN A 15 -4.315 -1.022 0.617 1.00 0.47 O ATOM 215 CB ASN A 15 -2.737 -0.285 -1.638 1.00 0.39 C ATOM 216 CG ASN A 15 -2.224 -1.558 -0.972 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.857 -2.619 -1.009 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.068 -1.447 -0.344 1.00 1.75 N ATOM 0 H ASN A 15 -4.459 1.787 -0.682 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.692 -0.543 -2.485 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.410 -0.288 -2.678 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.260 0.569 -1.156 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.667 -2.255 0.133 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.576 -0.554 -0.336 1.00 1.75 H new