USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 98 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 4 SER OG : rot 180:sc= 0.0426 USER MOD Single : A 11 ASN : amide:sc= -0.0291 K(o=-0.029,f=-1.1) USER MOD Single : A 12 ASN : amide:sc= 0.396 K(o=0.4,f=-9!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -0.919 7.321 -0.911 1.00 0.00 N ATOM 11 CA CYS A 2 -1.080 6.554 0.287 1.00 0.00 C ATOM 12 C CYS A 2 -2.194 5.562 0.155 1.00 0.00 C ATOM 13 O CYS A 2 -3.365 5.919 -0.018 1.00 0.00 O ATOM 14 CB CYS A 2 -1.288 7.442 1.498 1.00 0.00 C ATOM 15 SG CYS A 2 0.233 8.251 2.100 1.00 0.00 S ATOM 0 HA CYS A 2 -0.153 6.001 0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.021 8.210 1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.712 6.844 2.305 1.00 0.00 H new ATOM 20 N CYS A 3 -1.824 4.334 0.209 1.00 0.00 N ATOM 21 CA CYS A 3 -2.737 3.238 0.148 1.00 0.00 C ATOM 22 C CYS A 3 -2.987 2.742 1.557 1.00 0.00 C ATOM 23 O CYS A 3 -2.035 2.430 2.286 1.00 0.00 O ATOM 24 CB CYS A 3 -2.129 2.074 -0.636 1.00 0.00 C ATOM 25 SG CYS A 3 -1.580 2.423 -2.350 1.00 0.00 S ATOM 0 H CYS A 3 -0.849 4.049 0.300 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.654 3.575 -0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.273 1.699 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.864 1.270 -0.673 1.00 0.00 H new ATOM 30 N SER A 4 -4.230 2.690 1.945 1.00 0.00 N ATOM 31 CA SER A 4 -4.612 2.120 3.214 1.00 0.00 C ATOM 32 C SER A 4 -4.971 0.641 3.024 1.00 0.00 C ATOM 33 O SER A 4 -5.091 -0.136 3.985 1.00 0.00 O ATOM 34 CB SER A 4 -5.782 2.922 3.784 1.00 0.00 C ATOM 35 OG SER A 4 -6.719 3.234 2.751 1.00 0.00 O ATOM 0 H SER A 4 -5.012 3.041 1.392 1.00 0.00 H new ATOM 0 HA SER A 4 -3.786 2.170 3.923 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.275 2.351 4.571 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.414 3.841 4.240 1.00 0.00 H new ATOM 0 HG SER A 4 -7.464 3.746 3.129 1.00 0.00 H new ATOM 41 N ARG A 5 -5.099 0.269 1.772 1.00 0.00 N ATOM 42 CA ARG A 5 -5.498 -1.058 1.369 1.00 0.00 C ATOM 43 C ARG A 5 -4.394 -1.690 0.506 1.00 0.00 C ATOM 44 O ARG A 5 -3.442 -0.990 0.099 1.00 0.00 O ATOM 45 CB ARG A 5 -6.810 -0.952 0.555 1.00 0.00 C ATOM 46 CG ARG A 5 -6.671 -0.110 -0.707 1.00 0.00 C ATOM 47 CD ARG A 5 -7.968 -0.018 -1.484 1.00 0.00 C ATOM 48 NE ARG A 5 -7.801 0.758 -2.724 1.00 0.00 N ATOM 49 CZ ARG A 5 -8.667 0.774 -3.746 1.00 0.00 C ATOM 50 NH1 ARG A 5 -9.821 0.106 -3.664 1.00 0.00 N ATOM 51 NH2 ARG A 5 -8.391 1.481 -4.844 1.00 0.00 N ATOM 0 H ARG A 5 -4.924 0.896 0.987 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.658 -1.684 2.247 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.141 -1.954 0.280 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.587 -0.522 1.187 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.340 0.893 -0.437 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.898 -0.540 -1.344 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.320 -1.021 -1.726 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.733 0.447 -0.863 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.960 1.328 -2.812 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.047 -0.420 -2.820 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.476 0.122 -4.446 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.521 2.009 -4.905 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.051 1.493 -5.622 1.00 0.00 H new ATOM 65 N PRO A 6 -4.455 -3.021 0.260 1.00 0.00 N ATOM 66 CA PRO A 6 -3.566 -3.691 -0.691 1.00 0.00 C ATOM 67 C PRO A 6 -3.742 -3.094 -2.107 1.00 0.00 C ATOM 68 O PRO A 6 -4.718 -2.394 -2.367 1.00 0.00 O ATOM 69 CB PRO A 6 -4.039 -5.162 -0.660 1.00 0.00 C ATOM 70 CG PRO A 6 -5.381 -5.125 -0.030 1.00 0.00 C ATOM 71 CD PRO A 6 -5.345 -3.988 0.932 1.00 0.00 C ATOM 0 HA PRO A 6 -2.511 -3.580 -0.439 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.087 -5.582 -1.665 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.352 -5.785 -0.087 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.161 -4.980 -0.778 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.600 -6.063 0.481 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.338 -3.572 1.105 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.953 -4.292 1.903 1.00 0.00 H new ATOM 79 N PRO A 7 -2.828 -3.369 -3.038 1.00 0.00 N ATOM 80 CA PRO A 7 -1.682 -4.240 -2.837 1.00 0.00 C ATOM 81 C PRO A 7 -0.407 -3.461 -2.540 1.00 0.00 C ATOM 82 O PRO A 7 0.708 -3.905 -2.807 1.00 0.00 O ATOM 83 CB PRO A 7 -1.613 -4.914 -4.172 1.00 0.00 C ATOM 84 CG PRO A 7 -1.935 -3.827 -5.149 1.00 0.00 C ATOM 85 CD PRO A 7 -2.867 -2.877 -4.430 1.00 0.00 C ATOM 0 HA PRO A 7 -1.778 -4.914 -1.985 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.624 -5.334 -4.355 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.326 -5.735 -4.241 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.030 -3.314 -5.473 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.408 -4.234 -6.043 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.527 -1.844 -4.503 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.875 -2.910 -4.842 1.00 0.00 H new ATOM 93 N CYS A 8 -0.595 -2.343 -1.923 1.00 0.00 N ATOM 94 CA CYS A 8 0.508 -1.457 -1.559 1.00 0.00 C ATOM 95 C CYS A 8 1.044 -1.833 -0.180 1.00 0.00 C ATOM 96 O CYS A 8 1.969 -1.225 0.309 1.00 0.00 O ATOM 97 CB CYS A 8 0.031 -0.005 -1.497 1.00 0.00 C ATOM 98 SG CYS A 8 -0.848 0.622 -2.979 1.00 0.00 S ATOM 0 H CYS A 8 -1.514 -1.998 -1.647 1.00 0.00 H new ATOM 0 HA CYS A 8 1.287 -1.562 -2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.629 0.102 -0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.896 0.633 -1.317 1.00 0.00 H new ATOM 103 N ILE A 9 0.449 -2.860 0.426 1.00 0.00 N ATOM 104 CA ILE A 9 0.819 -3.312 1.772 1.00 0.00 C ATOM 105 C ILE A 9 2.176 -3.995 1.802 1.00 0.00 C ATOM 106 O ILE A 9 2.789 -4.150 2.861 1.00 0.00 O ATOM 107 CB ILE A 9 -0.244 -4.229 2.390 1.00 0.00 C ATOM 108 CG1 ILE A 9 -0.575 -5.395 1.448 1.00 0.00 C ATOM 109 CG2 ILE A 9 -1.494 -3.431 2.757 1.00 0.00 C ATOM 110 CD1 ILE A 9 -1.588 -6.366 2.000 1.00 0.00 C ATOM 0 H ILE A 9 -0.302 -3.403 0.001 1.00 0.00 H new ATOM 0 HA ILE A 9 0.883 -2.408 2.377 1.00 0.00 H new ATOM 0 HB ILE A 9 0.159 -4.656 3.308 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.949 -4.992 0.507 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.344 -5.936 1.220 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.237 -4.099 3.194 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.233 -2.657 3.479 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.906 -2.967 1.861 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.766 -7.159 1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.209 -6.800 2.925 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.522 -5.842 2.201 1.00 0.00 H new ATOM 122 N ALA A 10 2.621 -4.405 0.647 1.00 0.00 N ATOM 123 CA ALA A 10 3.926 -5.017 0.474 1.00 0.00 C ATOM 124 C ALA A 10 5.023 -3.939 0.610 1.00 0.00 C ATOM 125 O ALA A 10 4.789 -2.856 1.180 1.00 0.00 O ATOM 126 CB ALA A 10 3.983 -5.686 -0.898 1.00 0.00 C ATOM 0 H ALA A 10 2.086 -4.326 -0.218 1.00 0.00 H new ATOM 0 HA ALA A 10 4.094 -5.773 1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.960 -6.149 -1.037 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.208 -6.449 -0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.822 -4.938 -1.674 1.00 0.00 H new ATOM 132 N ASN A 11 6.212 -4.223 0.144 1.00 0.00 N ATOM 133 CA ASN A 11 7.279 -3.242 0.193 1.00 0.00 C ATOM 134 C ASN A 11 7.095 -2.223 -0.906 1.00 0.00 C ATOM 135 O ASN A 11 7.650 -2.333 -1.995 1.00 0.00 O ATOM 136 CB ASN A 11 8.670 -3.888 0.172 1.00 0.00 C ATOM 137 CG ASN A 11 8.922 -4.717 1.420 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.418 -4.402 2.504 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.673 -5.773 1.293 1.00 0.00 N ATOM 0 H ASN A 11 6.470 -5.118 -0.272 1.00 0.00 H new ATOM 0 HA ASN A 11 7.218 -2.721 1.148 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.764 -4.521 -0.711 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.431 -3.112 0.091 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.860 -6.366 2.101 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.075 -6.007 0.385 1.00 0.00 H new ATOM 146 N ASN A 12 6.219 -1.298 -0.628 1.00 0.00 N ATOM 147 CA ASN A 12 5.811 -0.265 -1.532 1.00 0.00 C ATOM 148 C ASN A 12 5.756 1.040 -0.738 1.00 0.00 C ATOM 149 O ASN A 12 5.192 1.067 0.358 1.00 0.00 O ATOM 150 CB ASN A 12 4.415 -0.648 -2.083 1.00 0.00 C ATOM 151 CG ASN A 12 3.825 0.299 -3.124 1.00 0.00 C ATOM 152 OD1 ASN A 12 4.055 1.501 -3.121 1.00 0.00 O ATOM 153 ND2 ASN A 12 3.060 -0.250 -4.026 1.00 0.00 N ATOM 0 H ASN A 12 5.750 -1.243 0.276 1.00 0.00 H new ATOM 0 HA ASN A 12 6.498 -0.144 -2.369 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.480 -1.644 -2.522 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.721 -0.713 -1.245 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.636 0.325 -4.754 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.886 -1.255 -4.004 1.00 0.00 H new ATOM 160 N PRO A 13 6.366 2.128 -1.251 1.00 0.00 N ATOM 161 CA PRO A 13 6.393 3.440 -0.569 1.00 0.00 C ATOM 162 C PRO A 13 5.002 4.065 -0.385 1.00 0.00 C ATOM 163 O PRO A 13 4.815 4.956 0.447 1.00 0.00 O ATOM 164 CB PRO A 13 7.241 4.318 -1.493 1.00 0.00 C ATOM 165 CG PRO A 13 7.224 3.628 -2.810 1.00 0.00 C ATOM 166 CD PRO A 13 7.108 2.164 -2.522 1.00 0.00 C ATOM 0 HA PRO A 13 6.789 3.340 0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.827 5.323 -1.570 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.258 4.420 -1.115 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.386 3.971 -3.417 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.133 3.842 -3.372 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.575 1.639 -3.314 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.087 1.693 -2.430 1.00 0.00 H new ATOM 174 N ASP A 14 4.035 3.579 -1.142 1.00 0.00 N ATOM 175 CA ASP A 14 2.654 4.062 -1.074 1.00 0.00 C ATOM 176 C ASP A 14 1.930 3.514 0.126 1.00 0.00 C ATOM 177 O ASP A 14 0.780 3.850 0.359 1.00 0.00 O ATOM 178 CB ASP A 14 1.859 3.730 -2.354 1.00 0.00 C ATOM 179 CG ASP A 14 2.215 4.584 -3.552 1.00 0.00 C ATOM 180 OD1 ASP A 14 3.262 4.357 -4.184 1.00 0.00 O ATOM 181 OD2 ASP A 14 1.417 5.490 -3.908 1.00 0.00 O ATOM 0 H ASP A 14 4.178 2.836 -1.826 1.00 0.00 H new ATOM 0 HA ASP A 14 2.718 5.146 -0.980 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.024 2.683 -2.608 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.795 3.844 -2.146 1.00 0.00 H new ATOM 186 N LEU A 15 2.572 2.658 0.873 1.00 0.00 N ATOM 187 CA LEU A 15 1.962 2.118 2.055 1.00 0.00 C ATOM 188 C LEU A 15 1.917 3.155 3.166 1.00 0.00 C ATOM 189 O LEU A 15 2.949 3.553 3.718 1.00 0.00 O ATOM 190 CB LEU A 15 2.673 0.850 2.531 1.00 0.00 C ATOM 191 CG LEU A 15 2.139 0.226 3.828 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.647 -0.078 3.727 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.926 -1.022 4.190 1.00 0.00 C ATOM 0 H LEU A 15 3.516 2.320 0.684 1.00 0.00 H new ATOM 0 HA LEU A 15 0.939 1.845 1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.611 0.103 1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.729 1.080 2.670 1.00 0.00 H new ATOM 0 HG LEU A 15 2.272 0.955 4.627 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.301 -0.519 4.662 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.100 0.845 3.537 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.473 -0.778 2.910 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.530 -1.447 5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.838 -1.753 3.386 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.975 -0.762 4.331 1.00 0.00 H new ATOM 205 N CYS A 16 0.746 3.627 3.437 1.00 0.00 N ATOM 206 CA CYS A 16 0.522 4.507 4.540 1.00 0.00 C ATOM 207 C CYS A 16 -0.572 3.890 5.383 1.00 0.00 C ATOM 208 O CYS A 16 -0.252 3.076 6.280 1.00 0.00 O ATOM 209 CB CYS A 16 0.113 5.903 4.064 1.00 0.00 C ATOM 210 SG CYS A 16 1.297 6.709 2.910 1.00 0.00 S ATOM 211 OXT CYS A 16 -1.762 4.146 5.118 1.00 0.00 O ATOM 0 H CYS A 16 -0.091 3.412 2.896 1.00 0.00 H new ATOM 0 HA CYS A 16 1.438 4.630 5.118 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.858 5.833 3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.015 6.545 4.936 1.00 0.00 H new