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= -2.08 K(o=-2.1,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.993 K(o=-0.99,f=-0.093) USER MOD Single : A 15 ASN : amide:sc= 1.13 K(o=1.1,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 4.038 -2.651 0.459 1.00 0.67 N ATOM 74 CA CYS A 5 2.729 -2.050 0.372 1.00 0.59 C ATOM 75 C CYS A 5 1.727 -2.586 1.396 1.00 0.48 C ATOM 76 O CYS A 5 0.860 -1.842 1.852 1.00 0.51 O ATOM 77 CB CYS A 5 2.216 -2.246 -1.041 1.00 0.74 C ATOM 78 SG CYS A 5 2.471 -0.799 -2.114 1.00 1.22 S ATOM 0 HA CYS A 5 2.831 -0.991 0.611 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.714 -3.109 -1.483 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.151 -2.477 -1.004 1.00 0.74 H new ATOM 83 N CYS A 6 1.845 -3.850 1.775 1.00 0.47 N ATOM 84 CA CYS A 6 0.912 -4.439 2.727 1.00 0.51 C ATOM 85 C CYS A 6 1.136 -3.862 4.120 1.00 0.37 C ATOM 86 O CYS A 6 0.203 -3.739 4.919 1.00 0.47 O ATOM 87 CB CYS A 6 1.050 -5.961 2.753 1.00 0.67 C ATOM 88 SG CYS A 6 -0.190 -6.801 3.791 1.00 0.93 S ATOM 0 H CYS A 6 2.571 -4.484 1.442 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.100 -4.193 2.407 1.00 0.51 H new ATOM 0 HB2 CYS A 6 0.972 -6.340 1.734 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.046 -6.219 3.114 1.00 0.67 H new ATOM 0 HG CYS A 6 0.006 -8.085 3.748 1.00 0.93 H new ATOM 93 N SER A 7 2.374 -3.498 4.405 1.00 0.26 N ATOM 94 CA SER A 7 2.717 -2.856 5.653 1.00 0.30 C ATOM 95 C SER A 7 2.566 -1.351 5.530 1.00 0.25 C ATOM 96 O SER A 7 2.270 -0.658 6.500 1.00 0.36 O ATOM 97 CB SER A 7 4.163 -3.161 5.987 1.00 0.42 C ATOM 98 OG SER A 7 4.531 -4.457 5.530 1.00 1.13 O ATOM 0 H SER A 7 3.165 -3.640 3.777 1.00 0.26 H new ATOM 0 HA SER A 7 2.052 -3.228 6.433 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.811 -2.413 5.530 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.312 -3.096 7.065 1.00 0.42 H new ATOM 0 HG SER A 7 5.469 -4.629 5.756 1.00 1.13 H new ATOM 104 N ASN A 8 2.750 -0.863 4.312 1.00 0.17 N ATOM 105 CA ASN A 8 2.960 0.548 4.081 1.00 0.19 C ATOM 106 C ASN A 8 1.630 1.286 4.034 1.00 0.15 C ATOM 107 O ASN A 8 0.867 1.149 3.073 1.00 0.13 O ATOM 108 CB ASN A 8 3.716 0.746 2.765 1.00 0.28 C ATOM 109 CG ASN A 8 4.219 2.165 2.571 1.00 0.90 C ATOM 110 OD1 ASN A 8 5.289 2.523 3.058 1.00 1.79 O ATOM 111 ND2 ASN A 8 3.476 2.971 1.830 1.00 1.48 N ATOM 0 H ASN A 8 2.757 -1.433 3.466 1.00 0.17 H new ATOM 0 HA ASN A 8 3.550 0.955 4.902 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.562 0.060 2.733 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.061 0.483 1.934 1.00 0.28 H new ATOM 0 HD21 ASN A 8 3.786 3.925 1.646 1.00 1.48 H new ATOM 0 HD22 ASN A 8 2.593 2.638 1.442 1.00 1.48 H new ATOM 118 N PRO A 9 1.355 2.105 5.063 1.00 0.21 N ATOM 119 CA PRO A 9 0.076 2.804 5.225 1.00 0.25 C ATOM 120 C PRO A 9 -0.252 3.682 4.037 1.00 0.22 C ATOM 121 O PRO A 9 -1.375 3.704 3.546 1.00 0.26 O ATOM 122 CB PRO A 9 0.316 3.668 6.463 1.00 0.36 C ATOM 123 CG PRO A 9 1.778 3.797 6.565 1.00 0.76 C ATOM 124 CD PRO A 9 2.283 2.460 6.151 1.00 0.32 C ATOM 0 HA PRO A 9 -0.763 2.114 5.313 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.159 4.644 6.361 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.102 3.202 7.356 1.00 0.36 H new ATOM 0 HG2 PRO A 9 2.156 4.586 5.915 1.00 0.76 H new ATOM 0 HG3 PRO A 9 2.088 4.045 7.580 1.00 0.76 H new ATOM 0 HD2 PRO A 9 3.317 2.503 5.808 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.248 1.740 6.968 1.00 0.32 H new ATOM 132 N ALA A 10 0.756 4.392 3.586 1.00 0.23 N ATOM 133 CA ALA A 10 0.627 5.299 2.455 1.00 0.28 C ATOM 134 C ALA A 10 0.303 4.570 1.149 1.00 0.20 C ATOM 135 O ALA A 10 -0.161 5.192 0.197 1.00 0.22 O ATOM 136 CB ALA A 10 1.895 6.119 2.292 1.00 0.41 C ATOM 0 H ALA A 10 1.692 4.361 3.989 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.213 5.959 2.672 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.786 6.793 1.443 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.071 6.701 3.197 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.740 5.452 2.119 1.00 0.41 H new ATOM 142 N CYS A 11 0.537 3.259 1.089 1.00 0.16 N ATOM 143 CA CYS A 11 0.294 2.543 -0.144 1.00 0.19 C ATOM 144 C CYS A 11 -1.105 2.067 -0.040 1.00 0.16 C ATOM 145 O CYS A 11 -1.957 2.305 -0.891 1.00 0.21 O ATOM 146 CB CYS A 11 1.241 1.355 -0.334 1.00 0.27 C ATOM 147 SG CYS A 11 0.820 0.329 -1.784 1.00 0.58 S ATOM 0 H CYS A 11 0.885 2.692 1.862 1.00 0.16 H new ATOM 0 HA CYS A 11 0.464 3.191 -1.004 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.261 1.724 -0.442 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.220 0.734 0.562 1.00 0.27 H new ATOM 152 N ARG A 12 -1.304 1.421 1.091 1.00 0.16 N ATOM 153 CA ARG A 12 -2.568 0.940 1.527 1.00 0.20 C ATOM 154 C ARG A 12 -3.675 1.978 1.380 1.00 0.16 C ATOM 155 O ARG A 12 -4.795 1.651 0.998 1.00 0.16 O ATOM 156 CB ARG A 12 -2.403 0.540 2.969 1.00 0.26 C ATOM 157 CG ARG A 12 -2.043 -0.917 3.149 1.00 0.41 C ATOM 158 CD ARG A 12 -1.184 -1.119 4.379 1.00 0.64 C ATOM 159 NE ARG A 12 -1.801 -0.572 5.584 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.511 -0.976 6.818 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.660 -1.978 7.013 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.089 -0.390 7.856 1.00 3.00 N ATOM 0 H ARG A 12 -0.550 1.217 1.746 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.873 0.097 0.907 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.628 1.157 3.423 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.330 0.747 3.504 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.953 -1.511 3.235 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.511 -1.275 2.267 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.000 -2.184 4.520 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.214 -0.646 4.224 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.497 0.165 5.473 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.226 -2.441 6.215 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.441 -2.284 7.961 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.754 0.369 7.708 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -1.869 -0.698 8.803 1.00 3.00 H new ATOM 176 N TYR A 13 -3.332 3.224 1.675 1.00 0.18 N ATOM 177 CA TYR A 13 -4.249 4.348 1.595 1.00 0.22 C ATOM 178 C TYR A 13 -4.966 4.409 0.243 1.00 0.23 C ATOM 179 O TYR A 13 -6.124 4.818 0.167 1.00 0.31 O ATOM 180 CB TYR A 13 -3.460 5.629 1.831 1.00 0.29 C ATOM 181 CG TYR A 13 -4.295 6.830 2.154 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.010 6.908 3.331 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.339 7.896 1.284 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.756 8.030 3.633 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.079 9.015 1.569 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.789 9.083 2.746 1.00 0.89 C ATOM 187 OH TYR A 13 -6.523 10.212 3.042 1.00 1.11 O ATOM 0 H TYR A 13 -2.394 3.484 1.981 1.00 0.18 H new ATOM 0 HA TYR A 13 -5.020 4.227 2.356 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.758 5.462 2.648 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.868 5.844 0.941 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.986 6.081 4.025 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.781 7.850 0.361 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.310 8.081 4.559 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.104 9.840 0.872 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.437 10.859 2.311 1.00 1.11 H new ATOM 197 N ASN A 14 -4.286 3.994 -0.819 1.00 0.24 N ATOM 198 CA ASN A 14 -4.864 4.049 -2.156 1.00 0.34 C ATOM 199 C ASN A 14 -5.072 2.633 -2.665 1.00 0.32 C ATOM 200 O ASN A 14 -5.625 2.402 -3.740 1.00 0.46 O ATOM 201 CB ASN A 14 -3.937 4.828 -3.097 1.00 0.48 C ATOM 202 CG ASN A 14 -4.535 5.073 -4.474 1.00 1.36 C ATOM 203 OD1 ASN A 14 -3.816 5.096 -5.473 1.00 2.20 O ATOM 204 ND2 ASN A 14 -5.840 5.291 -4.539 1.00 2.15 N ATOM 0 H ASN A 14 -3.339 3.618 -0.781 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.825 4.563 -2.121 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.692 5.787 -2.640 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -3.002 4.280 -3.208 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -6.280 5.486 -5.438 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -6.404 5.264 -3.690 1.00 2.15 H new ATOM 211 N ASN A 15 -4.651 1.684 -1.848 1.00 0.21 N ATOM 212 CA ASN A 15 -4.488 0.309 -2.281 1.00 0.29 C ATOM 213 C ASN A 15 -4.935 -0.679 -1.215 1.00 0.28 C ATOM 214 O ASN A 15 -4.125 -1.414 -0.649 1.00 0.47 O ATOM 215 CB ASN A 15 -3.026 0.092 -2.582 1.00 0.39 C ATOM 216 CG ASN A 15 -2.603 0.611 -3.943 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.386 0.621 -4.892 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.358 1.042 -4.049 1.00 1.75 N ATOM 0 H ASN A 15 -4.413 1.845 -0.869 1.00 0.21 H new ATOM 0 HA ASN A 15 -5.108 0.139 -3.162 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.429 0.583 -1.814 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.806 -0.974 -2.524 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.016 1.399 -4.941 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.739 1.017 -3.239 1.00 1.75 H new