USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 94 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 3 CYS SG : rot -40:sc= -0.434 USER MOD Set 1.2: A 6 CYS SG : rot -76:sc= 0.143 USER MOD Set 1.3: A 11 HIS : no HE2:sc= -0.621 K(o=-0.76,f=-1.6) USER MOD Set 1.4: A 16 CYS SG : rot 77:sc= 0.155 USER MOD Single : A 5 ASN : amide:sc= -0.0704 K(o=-0.07,f=-1.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.439 K(o=-0.44,f=-1) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 1.688 -1.137 2.394 1.00 0.00 N ATOM 42 CA CYS A 3 1.584 -0.772 0.973 1.00 0.00 C ATOM 43 C CYS A 3 2.838 -1.185 0.249 1.00 0.00 C ATOM 44 O CYS A 3 3.786 -0.538 0.270 1.00 0.00 O ATOM 45 CB CYS A 3 1.337 0.734 0.842 1.00 0.00 C ATOM 46 SG CYS A 3 1.186 1.329 -0.860 1.00 0.00 S ATOM 0 HA CYS A 3 0.742 -1.295 0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.426 0.988 1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.155 1.266 1.328 1.00 0.00 H new ATOM 0 HG CYS A 3 2.059 0.724 -1.610 1.00 0.00 H new ATOM 51 N PHE A 4 2.794 -2.310 -0.355 1.00 0.00 N ATOM 52 CA PHE A 4 3.861 -3.054 -1.002 1.00 0.00 C ATOM 53 C PHE A 4 4.914 -2.218 -1.652 1.00 0.00 C ATOM 54 O PHE A 4 6.022 -2.567 -1.707 1.00 0.00 O ATOM 55 CB PHE A 4 3.302 -4.090 -2.030 1.00 0.00 C ATOM 56 CG PHE A 4 3.931 -5.445 -1.885 1.00 0.00 C ATOM 57 CD1 PHE A 4 5.224 -5.645 -1.403 1.00 0.00 C ATOM 58 CD2 PHE A 4 3.160 -6.552 -2.256 1.00 0.00 C ATOM 59 CE1 PHE A 4 5.735 -6.937 -1.251 1.00 0.00 C ATOM 60 CE2 PHE A 4 3.633 -7.842 -2.078 1.00 0.00 C ATOM 61 CZ PHE A 4 4.925 -8.036 -1.584 1.00 0.00 C ATOM 0 H PHE A 4 1.909 -2.812 -0.429 1.00 0.00 H new ATOM 0 HA PHE A 4 4.353 -3.573 -0.179 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.223 -4.179 -1.901 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.472 -3.721 -3.041 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.836 -4.794 -1.145 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.182 -6.399 -2.687 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.739 -7.089 -0.883 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.009 -8.690 -2.319 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.305 -9.039 -1.457 1.00 0.00 H new ATOM 71 N ASN A 5 4.532 -1.102 -2.147 1.00 0.00 N ATOM 72 CA ASN A 5 5.378 -0.044 -2.725 1.00 0.00 C ATOM 73 C ASN A 5 5.926 0.844 -1.670 1.00 0.00 C ATOM 74 O ASN A 5 7.061 0.900 -1.412 1.00 0.00 O ATOM 75 CB ASN A 5 4.635 0.612 -3.896 1.00 0.00 C ATOM 76 CG ASN A 5 5.531 1.434 -4.793 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.725 1.130 -4.952 1.00 0.00 O ATOM 78 ND2 ASN A 5 4.972 2.485 -5.393 1.00 0.00 N ATOM 0 H ASN A 5 3.544 -0.852 -2.177 1.00 0.00 H new ATOM 0 HA ASN A 5 6.286 -0.449 -3.173 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.152 -0.164 -4.490 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.844 1.250 -3.502 1.00 0.00 H new ATOM 0 HD21 ASN A 5 5.529 3.075 -6.011 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.987 2.699 -5.234 1.00 0.00 H new ATOM 85 N CYS A 6 5.073 1.623 -1.045 1.00 0.00 N ATOM 86 CA CYS A 6 5.365 2.929 -0.461 1.00 0.00 C ATOM 87 C CYS A 6 5.596 2.930 1.008 1.00 0.00 C ATOM 88 O CYS A 6 5.920 3.909 1.547 1.00 0.00 O ATOM 89 CB CYS A 6 4.396 4.022 -0.919 1.00 0.00 C ATOM 90 SG CYS A 6 3.011 4.345 0.177 1.00 0.00 S ATOM 0 H CYS A 6 4.097 1.354 -0.919 1.00 0.00 H new ATOM 0 HA CYS A 6 6.339 3.187 -0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.957 4.948 -1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.004 3.747 -1.898 1.00 0.00 H new ATOM 0 HG CYS A 6 2.126 3.402 0.047 1.00 0.00 H new ATOM 95 N GLY A 7 5.430 1.829 1.648 1.00 0.00 N ATOM 96 CA GLY A 7 5.746 1.563 3.054 1.00 0.00 C ATOM 97 C GLY A 7 4.570 1.784 3.959 1.00 0.00 C ATOM 98 O GLY A 7 4.422 1.190 4.941 1.00 0.00 O ATOM 0 H GLY A 7 5.039 1.007 1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.091 0.534 3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.567 2.208 3.367 1.00 0.00 H new ATOM 102 N LYS A 8 3.734 2.704 3.584 1.00 0.00 N ATOM 103 CA LYS A 8 2.766 3.394 4.447 1.00 0.00 C ATOM 104 C LYS A 8 1.559 2.540 4.711 1.00 0.00 C ATOM 105 O LYS A 8 0.957 2.021 3.877 1.00 0.00 O ATOM 106 CB LYS A 8 2.389 4.775 3.950 1.00 0.00 C ATOM 107 CG LYS A 8 3.356 5.871 4.459 1.00 0.00 C ATOM 108 CD LYS A 8 3.384 5.995 5.953 1.00 0.00 C ATOM 109 CE LYS A 8 4.650 5.508 6.596 1.00 0.00 C ATOM 110 NZ LYS A 8 4.694 5.599 7.959 1.00 0.00 N ATOM 0 H LYS A 8 3.690 3.026 2.617 1.00 0.00 H new ATOM 0 HA LYS A 8 3.272 3.557 5.398 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.384 4.777 2.860 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.375 5.010 4.274 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.362 5.652 4.101 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.066 6.829 4.028 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.235 7.041 6.221 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.544 5.437 6.367 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.802 4.466 6.314 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.486 6.074 6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.607 5.238 8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.586 6.593 8.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.923 5.035 8.370 1.00 0.00 H new ATOM 124 N GLU A 9 1.244 2.401 5.964 1.00 0.00 N ATOM 125 CA GLU A 9 0.432 1.324 6.553 1.00 0.00 C ATOM 126 C GLU A 9 -1.013 1.723 6.610 1.00 0.00 C ATOM 127 O GLU A 9 -1.468 2.322 7.486 1.00 0.00 O ATOM 128 CB GLU A 9 1.034 1.014 7.928 1.00 0.00 C ATOM 129 CG GLU A 9 0.652 1.607 9.156 1.00 0.00 C ATOM 130 CD GLU A 9 0.614 3.104 9.216 1.00 0.00 C ATOM 131 OE1 GLU A 9 1.553 3.826 8.930 1.00 0.00 O ATOM 132 OE2 GLU A 9 -0.497 3.534 9.596 1.00 0.00 O ATOM 0 H GLU A 9 1.558 3.070 6.667 1.00 0.00 H new ATOM 0 HA GLU A 9 0.453 0.420 5.945 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.910 -0.060 8.068 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.103 1.202 7.830 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.339 1.234 9.416 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.338 1.256 9.927 1.00 0.00 H new ATOM 139 N GLY A 10 -1.722 1.378 5.581 1.00 0.00 N ATOM 140 CA GLY A 10 -2.999 1.970 5.168 1.00 0.00 C ATOM 141 C GLY A 10 -3.646 1.175 4.069 1.00 0.00 C ATOM 142 O GLY A 10 -4.611 0.565 4.228 1.00 0.00 O ATOM 0 H GLY A 10 -1.424 0.631 4.954 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.671 2.022 6.025 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.834 2.993 4.830 1.00 0.00 H new ATOM 146 N HIS A 11 -3.057 1.243 2.924 1.00 0.00 N ATOM 147 CA HIS A 11 -3.672 0.973 1.612 1.00 0.00 C ATOM 148 C HIS A 11 -2.770 0.098 0.790 1.00 0.00 C ATOM 149 O HIS A 11 -1.638 0.038 1.004 1.00 0.00 O ATOM 150 CB HIS A 11 -3.955 2.300 0.838 1.00 0.00 C ATOM 151 CG HIS A 11 -2.715 3.130 0.722 1.00 0.00 C ATOM 152 ND1 HIS A 11 -2.393 4.233 1.479 1.00 0.00 N ATOM 153 CD2 HIS A 11 -1.639 2.948 -0.100 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.087 4.459 1.373 1.00 0.00 C ATOM 155 NE2 HIS A 11 -0.635 3.776 0.340 1.00 0.00 N ATOM 0 H HIS A 11 -2.074 1.502 2.843 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.620 0.463 1.785 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.337 2.070 -0.157 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.730 2.868 1.354 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.048 4.786 2.031 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.587 2.275 -0.943 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.499 5.092 2.021 1.00 0.00 H new ATOM 163 N ILE A 12 -3.338 -0.577 -0.165 1.00 0.00 N ATOM 164 CA ILE A 12 -2.674 -1.455 -1.106 1.00 0.00 C ATOM 165 C ILE A 12 -2.038 -0.674 -2.242 1.00 0.00 C ATOM 166 O ILE A 12 -2.357 0.385 -2.531 1.00 0.00 O ATOM 167 CB ILE A 12 -3.578 -2.632 -1.620 1.00 0.00 C ATOM 168 CG1 ILE A 12 -4.968 -2.130 -2.024 1.00 0.00 C ATOM 169 CG2 ILE A 12 -3.626 -3.829 -0.639 1.00 0.00 C ATOM 170 CD1 ILE A 12 -5.773 -3.099 -2.941 1.00 0.00 C ATOM 0 H ILE A 12 -4.344 -0.531 -0.325 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.871 -1.940 -0.550 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.109 -3.025 -2.522 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.548 -1.942 -1.120 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.859 -1.174 -2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.266 -4.610 -1.049 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.620 -4.222 -0.496 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.026 -3.498 0.319 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.742 -2.658 -3.174 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.220 -3.269 -3.865 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.920 -4.049 -2.427 1.00 0.00 H new ATOM 182 N ALA A 13 -1.079 -1.298 -2.839 1.00 0.00 N ATOM 183 CA ALA A 13 -0.053 -0.737 -3.713 1.00 0.00 C ATOM 184 C ALA A 13 -0.697 -0.212 -4.997 1.00 0.00 C ATOM 185 O ALA A 13 -0.278 0.686 -5.559 1.00 0.00 O ATOM 186 CB ALA A 13 0.972 -1.838 -4.060 1.00 0.00 C ATOM 0 H ALA A 13 -0.966 -2.306 -2.730 1.00 0.00 H new ATOM 0 HA ALA A 13 0.449 0.086 -3.205 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.742 -1.426 -4.713 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.433 -2.208 -3.144 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.466 -2.659 -4.569 1.00 0.00 H new ATOM 192 N ARG A 14 -1.613 -0.998 -5.452 1.00 0.00 N ATOM 193 CA ARG A 14 -1.867 -1.207 -6.915 1.00 0.00 C ATOM 194 C ARG A 14 -2.293 0.100 -7.509 1.00 0.00 C ATOM 195 O ARG A 14 -2.031 0.419 -8.581 1.00 0.00 O ATOM 196 CB ARG A 14 -2.892 -2.304 -7.123 1.00 0.00 C ATOM 197 CG ARG A 14 -2.617 -3.294 -8.240 1.00 0.00 C ATOM 198 CD ARG A 14 -1.667 -2.759 -9.254 1.00 0.00 C ATOM 199 NE ARG A 14 -0.278 -3.018 -8.894 1.00 0.00 N ATOM 200 CZ ARG A 14 0.757 -2.567 -9.604 1.00 0.00 C ATOM 201 NH1 ARG A 14 0.596 -1.690 -10.590 1.00 0.00 N ATOM 202 NH2 ARG A 14 1.984 -3.004 -9.315 1.00 0.00 N ATOM 0 H ARG A 14 -2.234 -1.537 -4.849 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.960 -1.538 -7.421 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.987 -2.861 -6.191 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.857 -1.835 -7.314 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.211 -4.212 -7.816 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.556 -3.556 -8.728 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.880 -3.210 -10.223 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.819 -1.685 -9.362 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.089 -3.571 -8.058 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.336 -1.346 -10.819 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.405 -1.361 -11.117 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.122 -3.675 -8.559 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.784 -2.667 -9.850 1.00 0.00 H new ATOM 216 N ASN A 15 -2.981 0.857 -6.715 1.00 0.00 N ATOM 217 CA ASN A 15 -3.510 2.202 -7.010 1.00 0.00 C ATOM 218 C ASN A 15 -3.396 3.128 -5.824 1.00 0.00 C ATOM 219 O ASN A 15 -4.082 4.045 -5.659 1.00 0.00 O ATOM 220 CB ASN A 15 -4.877 2.076 -7.648 1.00 0.00 C ATOM 221 CG ASN A 15 -6.051 2.404 -6.731 1.00 0.00 C ATOM 222 OD1 ASN A 15 -6.070 2.000 -5.563 1.00 0.00 O ATOM 223 ND2 ASN A 15 -7.024 3.136 -7.270 1.00 0.00 N ATOM 0 H ASN A 15 -3.219 0.554 -5.771 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.892 2.705 -7.754 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.918 2.735 -8.515 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.997 1.057 -8.016 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.839 3.391 -6.712 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.954 3.442 -8.241 1.00 0.00 H new ATOM 230 N CYS A 16 -2.403 2.897 -5.034 1.00 0.00 N ATOM 231 CA CYS A 16 -1.744 3.824 -4.106 1.00 0.00 C ATOM 232 C CYS A 16 -1.766 5.230 -4.629 1.00 0.00 C ATOM 233 O CYS A 16 -1.704 5.465 -5.754 1.00 0.00 O ATOM 234 CB CYS A 16 -0.306 3.324 -3.854 1.00 0.00 C ATOM 235 SG CYS A 16 0.726 4.454 -2.916 1.00 0.00 S ATOM 0 H CYS A 16 -1.973 1.973 -5.000 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.286 3.845 -3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.354 2.372 -3.325 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.171 3.130 -4.815 1.00 0.00 H new ATOM 0 HG CYS A 16 0.408 4.389 -1.657 1.00 0.00 H new