USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 1 GLY N :NH3+ 160:sc= 1.26 (180deg=1.16) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0256 USER MOD Single : A 11 ASN : amide:sc= -0.0231 K(o=-0.023,f=-1.7!) USER MOD Single : A 12 ASN : amide:sc= 0.0783 K(o=0.078,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.057 7.406 -4.179 1.00 0.00 N ATOM 2 CA GLY A 1 -0.704 7.999 -3.076 1.00 0.00 C ATOM 3 C GLY A 1 -0.778 7.036 -1.937 1.00 0.00 C ATOM 4 O GLY A 1 -0.687 5.835 -2.165 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.169 7.903 -5.064 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.075 7.492 -3.984 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.194 6.401 -4.273 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.229 8.925 -2.751 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.708 8.257 -3.412 1.00 0.00 H new ATOM 10 N CYS A 2 -0.932 7.541 -0.721 1.00 0.00 N ATOM 11 CA CYS A 2 -0.993 6.705 0.471 1.00 0.00 C ATOM 12 C CYS A 2 -2.056 5.647 0.386 1.00 0.00 C ATOM 13 O CYS A 2 -3.245 5.937 0.265 1.00 0.00 O ATOM 14 CB CYS A 2 -1.169 7.525 1.734 1.00 0.00 C ATOM 15 SG CYS A 2 0.321 8.452 2.235 1.00 0.00 S ATOM 0 H CYS A 2 -1.018 8.540 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.029 6.199 0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.989 8.228 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.461 6.861 2.548 1.00 0.00 H new ATOM 20 N CYS A 3 -1.610 4.436 0.414 1.00 0.00 N ATOM 21 CA CYS A 3 -2.473 3.306 0.361 1.00 0.00 C ATOM 22 C CYS A 3 -2.760 2.816 1.758 1.00 0.00 C ATOM 23 O CYS A 3 -1.819 2.600 2.562 1.00 0.00 O ATOM 24 CB CYS A 3 -1.817 2.151 -0.387 1.00 0.00 C ATOM 25 SG CYS A 3 -1.289 2.458 -2.104 1.00 0.00 S ATOM 0 H CYS A 3 -0.619 4.201 0.475 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.385 3.617 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.944 1.833 0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.515 1.314 -0.394 1.00 0.00 H new ATOM 30 N SER A 4 -4.032 2.722 2.075 1.00 0.00 N ATOM 31 CA SER A 4 -4.507 2.035 3.251 1.00 0.00 C ATOM 32 C SER A 4 -4.882 0.595 2.871 1.00 0.00 C ATOM 33 O SER A 4 -5.137 -0.255 3.717 1.00 0.00 O ATOM 34 CB SER A 4 -5.707 2.787 3.827 1.00 0.00 C ATOM 35 OG SER A 4 -6.598 3.186 2.784 1.00 0.00 O ATOM 0 H SER A 4 -4.778 3.129 1.511 1.00 0.00 H new ATOM 0 HA SER A 4 -3.729 2.001 4.014 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.233 2.152 4.539 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.364 3.664 4.375 1.00 0.00 H new ATOM 0 HG SER A 4 -7.361 3.664 3.171 1.00 0.00 H new ATOM 41 N ARG A 5 -4.874 0.341 1.572 1.00 0.00 N ATOM 42 CA ARG A 5 -5.327 -0.915 1.010 1.00 0.00 C ATOM 43 C ARG A 5 -4.289 -1.577 0.073 1.00 0.00 C ATOM 44 O ARG A 5 -3.325 -0.919 -0.353 1.00 0.00 O ATOM 45 CB ARG A 5 -6.711 -0.719 0.315 1.00 0.00 C ATOM 46 CG ARG A 5 -6.959 0.650 -0.368 1.00 0.00 C ATOM 47 CD ARG A 5 -5.970 1.002 -1.482 1.00 0.00 C ATOM 48 NE ARG A 5 -6.051 0.116 -2.645 1.00 0.00 N ATOM 49 CZ ARG A 5 -5.561 0.413 -3.872 1.00 0.00 C ATOM 50 NH1 ARG A 5 -4.985 1.594 -4.107 1.00 0.00 N ATOM 51 NH2 ARG A 5 -5.650 -0.471 -4.848 1.00 0.00 N ATOM 0 H ARG A 5 -4.549 1.010 0.874 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.448 -1.617 1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.828 -1.500 -0.436 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.491 -0.874 1.060 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.967 0.656 -0.782 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.922 1.431 0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.150 2.027 -1.805 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.957 0.968 -1.080 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.508 -0.788 -2.522 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.911 2.283 -3.359 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.619 1.807 -5.035 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.087 -1.377 -4.678 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.281 -0.249 -5.773 1.00 0.00 H new ATOM 65 N PRO A 6 -4.444 -2.909 -0.205 1.00 0.00 N ATOM 66 CA PRO A 6 -3.585 -3.656 -1.152 1.00 0.00 C ATOM 67 C PRO A 6 -3.663 -3.064 -2.565 1.00 0.00 C ATOM 68 O PRO A 6 -4.639 -2.406 -2.896 1.00 0.00 O ATOM 69 CB PRO A 6 -4.186 -5.066 -1.149 1.00 0.00 C ATOM 70 CG PRO A 6 -4.927 -5.168 0.126 1.00 0.00 C ATOM 71 CD PRO A 6 -5.456 -3.801 0.403 1.00 0.00 C ATOM 0 HA PRO A 6 -2.534 -3.626 -0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.848 -5.214 -2.002 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.408 -5.826 -1.214 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.738 -5.892 0.049 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.274 -5.505 0.931 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.440 -3.654 -0.042 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.560 -3.620 1.473 1.00 0.00 H new ATOM 79 N PRO A 7 -2.663 -3.316 -3.434 1.00 0.00 N ATOM 80 CA PRO A 7 -1.518 -4.196 -3.160 1.00 0.00 C ATOM 81 C PRO A 7 -0.312 -3.447 -2.630 1.00 0.00 C ATOM 82 O PRO A 7 0.835 -3.839 -2.821 1.00 0.00 O ATOM 83 CB PRO A 7 -1.235 -4.754 -4.529 1.00 0.00 C ATOM 84 CG PRO A 7 -1.536 -3.630 -5.471 1.00 0.00 C ATOM 85 CD PRO A 7 -2.578 -2.762 -4.796 1.00 0.00 C ATOM 0 HA PRO A 7 -1.729 -4.940 -2.392 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.198 -5.077 -4.618 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.859 -5.623 -4.738 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.635 -3.055 -5.688 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.907 -4.011 -6.422 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.280 -1.714 -4.784 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.537 -2.815 -5.310 1.00 0.00 H new ATOM 93 N CYS A 8 -0.585 -2.421 -1.921 1.00 0.00 N ATOM 94 CA CYS A 8 0.456 -1.597 -1.349 1.00 0.00 C ATOM 95 C CYS A 8 0.859 -2.113 0.041 1.00 0.00 C ATOM 96 O CYS A 8 1.671 -1.510 0.691 1.00 0.00 O ATOM 97 CB CYS A 8 -0.028 -0.153 -1.211 1.00 0.00 C ATOM 98 SG CYS A 8 -0.747 0.593 -2.725 1.00 0.00 S ATOM 0 H CYS A 8 -1.533 -2.111 -1.708 1.00 0.00 H new ATOM 0 HA CYS A 8 1.317 -1.640 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.776 -0.114 -0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.811 0.463 -0.888 1.00 0.00 H new ATOM 103 N ILE A 9 0.312 -3.261 0.459 1.00 0.00 N ATOM 104 CA ILE A 9 0.559 -3.794 1.813 1.00 0.00 C ATOM 105 C ILE A 9 1.985 -4.342 1.921 1.00 0.00 C ATOM 106 O ILE A 9 2.592 -4.343 3.006 1.00 0.00 O ATOM 107 CB ILE A 9 -0.487 -4.901 2.191 1.00 0.00 C ATOM 108 CG1 ILE A 9 -1.917 -4.344 2.115 1.00 0.00 C ATOM 109 CG2 ILE A 9 -0.228 -5.499 3.575 1.00 0.00 C ATOM 110 CD1 ILE A 9 -2.189 -3.159 3.027 1.00 0.00 C ATOM 0 H ILE A 9 -0.302 -3.839 -0.114 1.00 0.00 H new ATOM 0 HA ILE A 9 0.445 -2.973 2.521 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.375 -5.704 1.462 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.122 -4.047 1.086 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.617 -5.143 2.362 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.979 -6.260 3.789 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.763 -5.952 3.596 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.284 -4.712 4.327 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.223 -2.835 2.904 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.021 -3.451 4.063 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.519 -2.339 2.768 1.00 0.00 H new ATOM 122 N ALA A 10 2.515 -4.756 0.789 1.00 0.00 N ATOM 123 CA ALA A 10 3.866 -5.287 0.681 1.00 0.00 C ATOM 124 C ALA A 10 4.904 -4.143 0.734 1.00 0.00 C ATOM 125 O ALA A 10 4.644 -3.081 1.315 1.00 0.00 O ATOM 126 CB ALA A 10 3.978 -6.058 -0.622 1.00 0.00 C ATOM 0 H ALA A 10 2.014 -4.734 -0.099 1.00 0.00 H new ATOM 0 HA ALA A 10 4.070 -5.954 1.519 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.985 -6.463 -0.720 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.256 -6.875 -0.625 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.773 -5.390 -1.459 1.00 0.00 H new ATOM 132 N ASN A 11 6.088 -4.369 0.174 1.00 0.00 N ATOM 133 CA ASN A 11 7.123 -3.331 0.123 1.00 0.00 C ATOM 134 C ASN A 11 6.723 -2.281 -0.884 1.00 0.00 C ATOM 135 O ASN A 11 7.012 -2.397 -2.086 1.00 0.00 O ATOM 136 CB ASN A 11 8.524 -3.887 -0.237 1.00 0.00 C ATOM 137 CG ASN A 11 9.110 -4.833 0.799 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.389 -5.521 1.518 1.00 0.00 O ATOM 139 ND2 ASN A 11 10.411 -4.897 0.868 1.00 0.00 N ATOM 0 H ASN A 11 6.358 -5.256 -0.250 1.00 0.00 H new ATOM 0 HA ASN A 11 7.200 -2.903 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.460 -4.408 -1.192 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.209 -3.050 -0.376 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.856 -5.531 1.532 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.983 -4.313 0.258 1.00 0.00 H new ATOM 146 N ASN A 12 5.987 -1.322 -0.422 1.00 0.00 N ATOM 147 CA ASN A 12 5.504 -0.253 -1.247 1.00 0.00 C ATOM 148 C ASN A 12 5.720 1.079 -0.537 1.00 0.00 C ATOM 149 O ASN A 12 5.358 1.216 0.635 1.00 0.00 O ATOM 150 CB ASN A 12 4.020 -0.477 -1.558 1.00 0.00 C ATOM 151 CG ASN A 12 3.409 0.642 -2.364 1.00 0.00 C ATOM 152 OD1 ASN A 12 2.871 1.582 -1.818 1.00 0.00 O ATOM 153 ND2 ASN A 12 3.493 0.555 -3.653 1.00 0.00 N ATOM 0 H ASN A 12 5.698 -1.255 0.554 1.00 0.00 H new ATOM 0 HA ASN A 12 6.054 -0.233 -2.188 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.907 -1.414 -2.104 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.471 -0.585 -0.622 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.100 1.290 -4.240 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.952 -0.249 -4.081 1.00 0.00 H new ATOM 160 N PRO A 13 6.326 2.075 -1.218 1.00 0.00 N ATOM 161 CA PRO A 13 6.636 3.392 -0.616 1.00 0.00 C ATOM 162 C PRO A 13 5.389 4.218 -0.267 1.00 0.00 C ATOM 163 O PRO A 13 5.433 5.102 0.598 1.00 0.00 O ATOM 164 CB PRO A 13 7.444 4.114 -1.707 1.00 0.00 C ATOM 165 CG PRO A 13 7.857 3.060 -2.668 1.00 0.00 C ATOM 166 CD PRO A 13 6.798 2.006 -2.617 1.00 0.00 C ATOM 0 HA PRO A 13 7.163 3.266 0.330 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.842 4.878 -2.199 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.312 4.618 -1.282 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.952 3.467 -3.675 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.829 2.647 -2.398 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.994 2.208 -3.325 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.197 1.021 -2.860 1.00 0.00 H new ATOM 174 N ASP A 14 4.291 3.919 -0.917 1.00 0.00 N ATOM 175 CA ASP A 14 3.042 4.653 -0.730 1.00 0.00 C ATOM 176 C ASP A 14 2.200 4.049 0.353 1.00 0.00 C ATOM 177 O ASP A 14 1.117 4.536 0.650 1.00 0.00 O ATOM 178 CB ASP A 14 2.250 4.785 -2.031 1.00 0.00 C ATOM 179 CG ASP A 14 2.883 5.730 -3.020 1.00 0.00 C ATOM 180 OD1 ASP A 14 2.459 6.911 -3.108 1.00 0.00 O ATOM 181 OD2 ASP A 14 3.826 5.326 -3.738 1.00 0.00 O ATOM 0 H ASP A 14 4.228 3.159 -1.595 1.00 0.00 H new ATOM 0 HA ASP A 14 3.318 5.659 -0.415 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.152 3.801 -2.490 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.242 5.131 -1.801 1.00 0.00 H new ATOM 186 N LEU A 15 2.659 2.963 0.912 1.00 0.00 N ATOM 187 CA LEU A 15 1.979 2.359 2.023 1.00 0.00 C ATOM 188 C LEU A 15 2.116 3.264 3.233 1.00 0.00 C ATOM 189 O LEU A 15 3.213 3.398 3.809 1.00 0.00 O ATOM 190 CB LEU A 15 2.556 0.986 2.335 1.00 0.00 C ATOM 191 CG LEU A 15 1.929 0.252 3.524 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.457 -0.043 3.279 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.688 -1.020 3.814 1.00 0.00 C ATOM 0 H LEU A 15 3.505 2.477 0.614 1.00 0.00 H new ATOM 0 HA LEU A 15 0.927 2.231 1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.451 0.359 1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.624 1.096 2.523 1.00 0.00 H new ATOM 0 HG LEU A 15 1.994 0.904 4.395 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.042 -0.564 4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.081 0.893 3.127 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.354 -0.669 2.393 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.231 -1.531 4.661 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.657 -1.669 2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.724 -0.779 4.051 1.00 0.00 H new ATOM 205 N CYS A 16 1.049 3.912 3.586 1.00 0.00 N ATOM 206 CA CYS A 16 1.072 4.800 4.717 1.00 0.00 C ATOM 207 C CYS A 16 0.237 4.195 5.825 1.00 0.00 C ATOM 208 O CYS A 16 0.807 3.521 6.711 1.00 0.00 O ATOM 209 CB CYS A 16 0.578 6.205 4.328 1.00 0.00 C ATOM 210 SG CYS A 16 1.558 7.015 2.992 1.00 0.00 S ATOM 211 OXT CYS A 16 -1.007 4.290 5.772 1.00 0.00 O ATOM 0 H CYS A 16 0.149 3.846 3.110 1.00 0.00 H new ATOM 0 HA CYS A 16 2.096 4.920 5.071 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.462 6.136 4.008 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.597 6.841 5.213 1.00 0.00 H new TER 216 CYS A 16