USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 9 ASN :FLIP amide:sc= -12! C(o=-13!,f=-12!) USER MOD Single : A 14 ASN : amide:sc= 0.186 X(o=0.19,f=-0.039) USER MOD Single : A 16 CYS SG : rot -140:sc= -9.27! USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 11.329 -1.959 4.983 1.00 0.00 N ATOM 24 CA PHE A 2 10.207 -1.536 4.152 1.00 0.00 C ATOM 25 C PHE A 2 10.455 -1.886 2.692 1.00 0.00 C ATOM 26 O PHE A 2 11.445 -1.458 2.100 1.00 0.00 O ATOM 27 CB PHE A 2 10.001 -0.027 4.281 1.00 0.00 C ATOM 28 CG PHE A 2 9.139 0.466 3.145 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.151 -0.363 2.600 1.00 0.00 C ATOM 30 CD2 PHE A 2 9.331 1.755 2.635 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.356 0.099 1.544 1.00 0.00 C ATOM 32 CE2 PHE A 2 8.537 2.217 1.581 1.00 0.00 C ATOM 33 CZ PHE A 2 7.548 1.389 1.035 1.00 0.00 C ATOM 0 HA PHE A 2 9.314 -2.059 4.494 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.529 0.205 5.236 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.964 0.484 4.268 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.002 -1.358 2.994 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.093 2.394 3.056 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.594 -0.540 1.122 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.686 3.212 1.188 1.00 0.00 H new ATOM 0 HZ PHE A 2 6.934 1.746 0.221 1.00 0.00 H new ATOM 43 N CYS A 3 9.544 -2.658 2.113 1.00 0.00 N ATOM 44 CA CYS A 3 9.672 -3.047 0.717 1.00 0.00 C ATOM 45 C CYS A 3 8.415 -2.668 -0.057 1.00 0.00 C ATOM 46 O CYS A 3 7.298 -2.840 0.431 1.00 0.00 O ATOM 47 CB CYS A 3 9.913 -4.554 0.606 1.00 0.00 C ATOM 48 SG CYS A 3 11.693 -4.889 0.621 1.00 0.00 S ATOM 0 H CYS A 3 8.716 -3.024 2.584 1.00 0.00 H new ATOM 0 HA CYS A 3 10.524 -2.518 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.429 -5.072 1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.469 -4.937 -0.313 1.00 0.00 H new ATOM 0 HG CYS A 3 11.894 -6.170 0.529 1.00 0.00 H new ATOM 53 N VAL A 4 8.605 -2.149 -1.265 1.00 0.00 N ATOM 54 CA VAL A 4 7.479 -1.747 -2.097 1.00 0.00 C ATOM 55 C VAL A 4 7.262 -2.746 -3.228 1.00 0.00 C ATOM 56 O VAL A 4 6.253 -2.689 -3.933 1.00 0.00 O ATOM 57 CB VAL A 4 7.736 -0.356 -2.681 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.311 0.708 -1.670 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.231 -0.204 -2.973 1.00 0.00 C ATOM 0 H VAL A 4 9.521 -1.998 -1.687 1.00 0.00 H new ATOM 0 HA VAL A 4 6.583 -1.722 -1.477 1.00 0.00 H new ATOM 0 HB VAL A 4 7.164 -0.234 -3.601 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.494 1.699 -2.086 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.249 0.597 -1.450 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.886 0.588 -0.752 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.422 0.785 -3.390 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.796 -0.324 -2.049 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.541 -0.965 -3.689 1.00 0.00 H new ATOM 69 N GLN A 5 8.210 -3.663 -3.396 1.00 0.00 N ATOM 70 CA GLN A 5 8.103 -4.671 -4.445 1.00 0.00 C ATOM 71 C GLN A 5 9.442 -5.367 -4.666 1.00 0.00 C ATOM 72 O GLN A 5 10.240 -4.948 -5.505 1.00 0.00 O ATOM 73 CB GLN A 5 7.641 -4.017 -5.749 1.00 0.00 C ATOM 74 CG GLN A 5 8.397 -2.704 -5.962 1.00 0.00 C ATOM 75 CD GLN A 5 7.960 -2.062 -7.275 1.00 0.00 C ATOM 76 OE1 GLN A 5 6.765 -1.970 -7.554 1.00 0.00 O ATOM 77 NE2 GLN A 5 8.862 -1.612 -8.103 1.00 0.00 N ATOM 0 H GLN A 5 9.053 -3.729 -2.825 1.00 0.00 H new ATOM 0 HA GLN A 5 7.372 -5.416 -4.132 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.818 -4.690 -6.588 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.568 -3.829 -5.713 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.204 -2.024 -5.132 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.471 -2.891 -5.978 1.00 0.00 H new ATOM 0 HE21 GLN A 5 9.852 -1.689 -7.870 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.577 -1.183 -8.983 1.00 0.00 H new ATOM 86 N GLY A 6 9.682 -6.435 -3.910 1.00 0.00 N ATOM 87 CA GLY A 6 10.928 -7.182 -4.036 1.00 0.00 C ATOM 88 C GLY A 6 12.087 -6.409 -3.418 1.00 0.00 C ATOM 89 O GLY A 6 13.251 -6.656 -3.733 1.00 0.00 O ATOM 0 H GLY A 6 9.036 -6.799 -3.210 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.828 -8.150 -3.545 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.135 -7.378 -5.088 1.00 0.00 H new ATOM 105 N ALA A 8 12.630 -3.022 -3.659 1.00 0.00 N ATOM 106 CA ALA A 8 13.143 -2.097 -4.663 1.00 0.00 C ATOM 107 C ALA A 8 13.003 -0.656 -4.183 1.00 0.00 C ATOM 108 O ALA A 8 12.831 0.263 -4.984 1.00 0.00 O ATOM 109 CB ALA A 8 12.378 -2.278 -5.974 1.00 0.00 C ATOM 0 HA ALA A 8 14.199 -2.312 -4.826 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.766 -1.584 -6.720 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.503 -3.301 -6.330 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.319 -2.078 -5.808 1.00 0.00 H new ATOM 115 N ASN A 9 13.076 -0.469 -2.870 1.00 0.00 N ATOM 116 CA ASN A 9 12.956 0.863 -2.285 1.00 0.00 C ATOM 117 C ASN A 9 14.330 1.488 -2.087 1.00 0.00 C ATOM 118 O ASN A 9 14.829 1.566 -0.965 1.00 0.00 O ATOM 119 CB ASN A 9 12.249 0.769 -0.935 1.00 0.00 C ATOM 120 CG ASN A 9 12.074 2.159 -0.337 1.00 0.00 C ATOM 121 OD1 ASN A 9 11.828 2.278 0.938 1.00 0.00 O flip ATOM 122 ND2 ASN A 9 12.175 3.158 -1.046 1.00 0.00 N flip ATOM 0 H ASN A 9 13.217 -1.218 -2.193 1.00 0.00 H new ATOM 0 HA ASN A 9 12.377 1.488 -2.965 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.276 0.292 -1.058 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.827 0.143 -0.256 1.00 0.00 H new ATOM 0 HD21 ASN A 9 12.368 3.059 -2.043 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.066 4.086 -0.638 1.00 0.00 H new ATOM 129 N ARG A 10 14.937 1.931 -3.181 1.00 0.00 N ATOM 130 CA ARG A 10 16.255 2.548 -3.113 1.00 0.00 C ATOM 131 C ARG A 10 16.181 3.906 -2.422 1.00 0.00 C ATOM 132 O ARG A 10 17.051 4.265 -1.629 1.00 0.00 O ATOM 133 CB ARG A 10 16.818 2.727 -4.525 1.00 0.00 C ATOM 134 CG ARG A 10 16.371 1.567 -5.424 1.00 0.00 C ATOM 135 CD ARG A 10 16.413 0.249 -4.645 1.00 0.00 C ATOM 136 NE ARG A 10 16.719 -0.856 -5.545 1.00 0.00 N ATOM 137 CZ ARG A 10 15.887 -1.194 -6.526 1.00 0.00 C ATOM 138 NH1 ARG A 10 14.778 -0.528 -6.699 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 16.181 -2.191 -7.315 1.00 0.00 N ATOM 0 H ARG A 10 14.541 1.875 -4.119 1.00 0.00 H new ATOM 0 HA ARG A 10 16.910 1.895 -2.536 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.476 3.674 -4.943 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.907 2.769 -4.488 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.361 1.749 -5.790 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.020 1.503 -6.297 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.165 0.306 -3.858 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.454 0.076 -4.157 1.00 0.00 H new ATOM 0 HE ARG A 10 17.586 -1.379 -5.420 1.00 0.00 H new ATOM 0 HH11 ARG A 10 14.550 0.251 -6.082 1.00 0.00 H new ATOM 0 HH12 ARG A 10 14.140 -0.787 -7.451 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.048 -2.710 -7.179 1.00 0.00 H new ATOM 0 HH22 ARG A 10 15.543 -2.451 -8.068 1.00 0.00 H new ATOM 153 N PHE A 11 15.140 4.659 -2.746 1.00 0.00 N ATOM 154 CA PHE A 11 14.948 5.987 -2.173 1.00 0.00 C ATOM 155 C PHE A 11 14.744 5.929 -0.660 1.00 0.00 C ATOM 156 O PHE A 11 15.436 6.620 0.081 1.00 0.00 O ATOM 157 CB PHE A 11 13.735 6.646 -2.827 1.00 0.00 C ATOM 158 CG PHE A 11 12.554 5.706 -2.747 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.627 5.826 -1.704 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.389 4.709 -3.715 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.536 4.950 -1.632 1.00 0.00 C ATOM 162 CE2 PHE A 11 11.302 3.834 -3.644 1.00 0.00 C ATOM 163 CZ PHE A 11 10.375 3.953 -2.604 1.00 0.00 C ATOM 0 H PHE A 11 14.414 4.374 -3.403 1.00 0.00 H new ATOM 0 HA PHE A 11 15.848 6.571 -2.365 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.502 7.585 -2.325 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.954 6.886 -3.867 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.753 6.594 -0.955 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.104 4.616 -4.519 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.820 5.043 -0.829 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.178 3.066 -4.393 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.535 3.277 -2.550 1.00 0.00 H new ATOM 185 N ILE A 13 14.446 2.735 1.097 1.00 0.00 N ATOM 186 CA ILE A 13 15.209 1.595 1.587 1.00 0.00 C ATOM 187 C ILE A 13 14.810 1.258 3.022 1.00 0.00 C ATOM 188 O ILE A 13 15.514 0.523 3.716 1.00 0.00 O ATOM 189 CB ILE A 13 16.695 1.934 1.545 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.098 2.246 0.105 1.00 0.00 C ATOM 191 CG2 ILE A 13 17.506 0.738 2.047 1.00 0.00 C ATOM 192 CD1 ILE A 13 18.388 3.061 0.114 1.00 0.00 C ATOM 0 HA ILE A 13 15.001 0.733 0.954 1.00 0.00 H new ATOM 0 HB ILE A 13 16.890 2.799 2.179 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.241 1.321 -0.454 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.305 2.802 -0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.568 0.980 2.017 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.216 0.506 3.072 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.313 -0.126 1.411 1.00 0.00 H new ATOM 0 HD11 ILE A 13 18.682 3.288 -0.911 1.00 0.00 H new ATOM 0 HD12 ILE A 13 18.227 3.991 0.660 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.177 2.487 0.600 1.00 0.00 H new ATOM 204 N ASN A 14 13.680 1.801 3.460 1.00 0.00 N ATOM 205 CA ASN A 14 13.195 1.556 4.813 1.00 0.00 C ATOM 206 C ASN A 14 12.004 2.457 5.120 1.00 0.00 C ATOM 207 O ASN A 14 11.027 2.027 5.733 1.00 0.00 O ATOM 208 CB ASN A 14 14.311 1.821 5.827 1.00 0.00 C ATOM 209 CG ASN A 14 14.572 0.568 6.657 1.00 0.00 C ATOM 210 OD1 ASN A 14 13.840 0.288 7.605 1.00 0.00 O ATOM 211 ND2 ASN A 14 15.578 -0.207 6.356 1.00 0.00 N ATOM 0 H ASN A 14 13.084 2.411 2.900 1.00 0.00 H new ATOM 0 HA ASN A 14 12.882 0.514 4.885 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.222 2.119 5.308 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.031 2.648 6.480 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.758 -1.046 6.907 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.184 0.026 5.570 1.00 0.00 H new ATOM 218 N VAL A 15 12.096 3.710 4.688 1.00 0.00 N ATOM 219 CA VAL A 15 11.024 4.671 4.916 1.00 0.00 C ATOM 220 C VAL A 15 11.437 6.055 4.424 1.00 0.00 C ATOM 221 O VAL A 15 12.215 6.749 5.077 1.00 0.00 O ATOM 222 CB VAL A 15 10.691 4.736 6.408 1.00 0.00 C ATOM 223 CG1 VAL A 15 11.952 5.086 7.198 1.00 0.00 C ATOM 224 CG2 VAL A 15 9.628 5.812 6.646 1.00 0.00 C ATOM 0 H VAL A 15 12.898 4.082 4.180 1.00 0.00 H new ATOM 0 HA VAL A 15 10.143 4.347 4.362 1.00 0.00 H new ATOM 0 HB VAL A 15 10.312 3.769 6.738 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.714 5.132 8.261 1.00 0.00 H new ATOM 0 HG12 VAL A 15 12.711 4.322 7.029 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.331 6.053 6.869 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.390 5.859 7.709 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.008 6.779 6.316 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.728 5.565 6.083 1.00 0.00 H new ATOM 234 N CYS A 16 10.911 6.450 3.268 1.00 0.00 N ATOM 235 CA CYS A 16 11.237 7.754 2.703 1.00 0.00 C ATOM 236 C CYS A 16 10.103 8.744 2.950 1.00 0.00 C ATOM 237 O CYS A 16 9.883 9.088 4.099 1.00 0.00 O ATOM 238 CB CYS A 16 11.490 7.631 1.200 1.00 0.00 C ATOM 239 SG CYS A 16 13.273 7.656 0.897 1.00 0.00 S ATOM 240 OXT CYS A 16 9.471 9.143 1.985 1.00 0.00 O ATOM 0 H CYS A 16 10.264 5.892 2.710 1.00 0.00 H new ATOM 0 HA CYS A 16 12.140 8.121 3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.057 6.706 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.007 8.451 0.669 1.00 0.00 H new ATOM 0 HG CYS A 16 13.523 8.360 -0.167 1.00 0.00 H new