USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 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 Set 1.1: A 11 CYS SG : rot 180:sc= 0.166 USER MOD Set 1.2: A 15 ASN : amide:sc= 0.175 X(o=0.34,f=0.025) USER MOD Single : A 8 ASN : amide:sc= -0.4 K(o=-0.4,f=-6.9!) USER MOD Single : A 14 ASN : amide:sc= 0.536 K(o=0.54,f=-0.0027) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.597 -2.172 3.168 1.00 0.00 N ATOM 105 CA ASN A 8 -2.826 -3.458 2.512 1.00 0.00 C ATOM 106 C ASN A 8 -1.521 -4.210 2.278 1.00 0.00 C ATOM 107 O ASN A 8 -0.673 -3.778 1.494 1.00 0.00 O ATOM 108 CB ASN A 8 -3.526 -3.249 1.172 1.00 0.00 C ATOM 109 CG ASN A 8 -4.194 -4.505 0.656 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.535 -5.502 0.356 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.512 -4.463 0.547 1.00 0.00 N ATOM 0 HA ASN A 8 -3.456 -4.053 3.174 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.273 -2.463 1.277 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.799 -2.902 0.438 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.022 -5.277 0.203 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.018 -3.617 0.807 1.00 0.00 H new ATOM 118 N PRO A 9 -1.349 -5.357 2.950 1.00 0.00 N ATOM 119 CA PRO A 9 -0.147 -6.179 2.816 1.00 0.00 C ATOM 120 C PRO A 9 0.000 -6.745 1.409 1.00 0.00 C ATOM 121 O PRO A 9 1.097 -6.778 0.855 1.00 0.00 O ATOM 122 CB PRO A 9 -0.357 -7.313 3.829 1.00 0.00 C ATOM 123 CG PRO A 9 -1.449 -6.844 4.730 1.00 0.00 C ATOM 124 CD PRO A 9 -2.311 -5.942 3.895 1.00 0.00 C ATOM 0 HA PRO A 9 0.760 -5.602 2.997 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.633 -8.241 3.328 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.556 -7.513 4.390 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.024 -7.685 5.118 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.044 -6.311 5.590 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.097 -6.495 3.381 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.801 -5.178 4.499 1.00 0.00 H new ATOM 132 N ALA A 10 -1.116 -7.184 0.836 1.00 0.00 N ATOM 133 CA ALA A 10 -1.119 -7.752 -0.504 1.00 0.00 C ATOM 134 C ALA A 10 -0.628 -6.743 -1.534 1.00 0.00 C ATOM 135 O ALA A 10 0.209 -7.066 -2.378 1.00 0.00 O ATOM 136 CB ALA A 10 -2.509 -8.253 -0.868 1.00 0.00 C ATOM 0 H ALA A 10 -2.033 -7.156 1.282 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.431 -8.597 -0.510 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.492 -8.674 -1.873 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.817 -9.021 -0.158 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.215 -7.423 -0.834 1.00 0.00 H new ATOM 142 N CYS A 11 -1.137 -5.520 -1.467 1.00 0.00 N ATOM 143 CA CYS A 11 -0.722 -4.488 -2.408 1.00 0.00 C ATOM 144 C CYS A 11 0.723 -4.090 -2.149 1.00 0.00 C ATOM 145 O CYS A 11 1.508 -3.967 -3.080 1.00 0.00 O ATOM 146 CB CYS A 11 -1.627 -3.255 -2.334 1.00 0.00 C ATOM 147 SG CYS A 11 -1.418 -2.112 -3.742 1.00 0.00 S ATOM 0 H CYS A 11 -1.829 -5.220 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.808 -4.904 -3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.667 -3.579 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.422 -2.719 -1.407 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.221 -1.099 -3.602 1.00 0.00 H new ATOM 152 N ARG A 12 1.060 -3.898 -0.877 1.00 0.00 N ATOM 153 CA ARG A 12 2.417 -3.512 -0.477 1.00 0.00 C ATOM 154 C ARG A 12 3.470 -4.503 -0.981 1.00 0.00 C ATOM 155 O ARG A 12 4.561 -4.101 -1.377 1.00 0.00 O ATOM 156 CB ARG A 12 2.502 -3.402 1.046 1.00 0.00 C ATOM 157 CG ARG A 12 3.849 -2.912 1.547 1.00 0.00 C ATOM 158 CD ARG A 12 3.954 -3.022 3.060 1.00 0.00 C ATOM 159 NE ARG A 12 5.263 -2.593 3.563 1.00 0.00 N ATOM 160 CZ ARG A 12 6.419 -3.215 3.298 1.00 0.00 C ATOM 161 NH1 ARG A 12 6.439 -4.308 2.539 1.00 0.00 N ATOM 162 NH2 ARG A 12 7.557 -2.742 3.801 1.00 0.00 N ATOM 0 H ARG A 12 0.410 -4.003 -0.098 1.00 0.00 H new ATOM 0 HA ARG A 12 2.627 -2.544 -0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.725 -2.723 1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.294 -4.378 1.484 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.645 -3.494 1.083 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.995 -1.875 1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.174 -2.415 3.520 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.773 -4.054 3.360 1.00 0.00 H new ATOM 0 HE ARG A 12 5.295 -1.763 4.156 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.570 -4.678 2.154 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.324 -4.776 2.342 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.548 -1.907 4.387 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.439 -3.214 3.600 1.00 0.00 H new ATOM 176 N VAL A 13 3.154 -5.794 -0.949 1.00 0.00 N ATOM 177 CA VAL A 13 4.098 -6.814 -1.401 1.00 0.00 C ATOM 178 C VAL A 13 4.284 -6.762 -2.916 1.00 0.00 C ATOM 179 O VAL A 13 5.411 -6.747 -3.411 1.00 0.00 O ATOM 180 CB VAL A 13 3.654 -8.236 -0.980 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.535 -9.299 -1.622 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.686 -8.374 0.535 1.00 0.00 C ATOM 0 H VAL A 13 2.260 -6.158 -0.618 1.00 0.00 H new ATOM 0 HA VAL A 13 5.051 -6.595 -0.919 1.00 0.00 H new ATOM 0 HB VAL A 13 2.632 -8.386 -1.328 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.200 -10.288 -1.308 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.468 -9.220 -2.707 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.569 -9.151 -1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.371 -9.379 0.816 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.700 -8.197 0.895 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.010 -7.644 0.981 1.00 0.00 H new ATOM 192 N ASN A 14 3.174 -6.728 -3.641 1.00 0.00 N ATOM 193 CA ASN A 14 3.205 -6.675 -5.101 1.00 0.00 C ATOM 194 C ASN A 14 3.770 -5.353 -5.589 1.00 0.00 C ATOM 195 O ASN A 14 4.620 -5.318 -6.478 1.00 0.00 O ATOM 196 CB ASN A 14 1.803 -6.865 -5.666 1.00 0.00 C ATOM 197 CG ASN A 14 1.320 -8.301 -5.573 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.846 -9.188 -6.237 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.324 -8.542 -4.735 1.00 0.00 N ATOM 0 H ASN A 14 2.235 -6.736 -3.242 1.00 0.00 H new ATOM 0 HA ASN A 14 3.851 -7.481 -5.449 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.109 -6.218 -5.129 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.791 -6.549 -6.709 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.031 -9.492 -4.625 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.088 -7.778 -4.200 1.00 0.00 H new ATOM 206 N ASN A 15 3.304 -4.268 -4.991 1.00 0.00 N ATOM 207 CA ASN A 15 3.768 -2.934 -5.349 1.00 0.00 C ATOM 208 C ASN A 15 4.435 -2.268 -4.144 1.00 0.00 C ATOM 209 O ASN A 15 3.756 -1.769 -3.245 1.00 0.00 O ATOM 210 CB ASN A 15 2.600 -2.066 -5.832 1.00 0.00 C ATOM 211 CG ASN A 15 1.778 -2.719 -6.925 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.281 -3.026 -8.004 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.497 -2.928 -6.653 1.00 0.00 N ATOM 0 H ASN A 15 2.601 -4.284 -4.252 1.00 0.00 H new ATOM 0 HA ASN A 15 4.493 -3.031 -6.157 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.951 -1.839 -4.986 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.990 -1.116 -6.199 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.109 -3.358 -7.352 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.118 -2.659 -5.745 1.00 0.00 H new