USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 ASN : amide:sc= 0.609! C(o=0.61!,f=-7.1!) USER MOD Single : A 1 ASN N :NH3+ -169:sc= 1.08 (180deg=0.869) USER MOD Single : A 9 ASN : amide:sc= -1.97! C(o=-2!,f=-9.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.146 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 4.293 0.059 -9.724 1.00 0.00 N ATOM 2 CA ASN A 1 3.289 0.880 -8.987 1.00 0.00 C ATOM 3 C ASN A 1 3.969 2.086 -8.334 1.00 0.00 C ATOM 4 O ASN A 1 5.161 2.285 -8.464 1.00 0.00 O ATOM 5 CB ASN A 1 2.718 -0.058 -7.922 1.00 0.00 C ATOM 6 CG ASN A 1 2.231 -1.347 -8.585 1.00 0.00 C ATOM 7 OD1 ASN A 1 2.375 -1.522 -9.779 1.00 0.00 O ATOM 8 ND2 ASN A 1 1.655 -2.263 -7.856 1.00 0.00 N ATOM 0 H1 ASN A 1 3.802 -0.644 -10.312 1.00 0.00 H new ATOM 0 H2 ASN A 1 4.869 0.677 -10.331 1.00 0.00 H new ATOM 0 H3 ASN A 1 4.909 -0.429 -9.043 1.00 0.00 H new ATOM 0 HA ASN A 1 2.512 1.272 -9.643 1.00 0.00 H new ATOM 0 HB2 ASN A 1 3.480 -0.285 -7.176 1.00 0.00 H new ATOM 0 HB3 ASN A 1 1.895 0.428 -7.398 1.00 0.00 H new ATOM 0 HD21 ASN A 1 1.325 -3.126 -8.288 1.00 0.00 H new ATOM 0 HD22 ASN A 1 1.534 -2.116 -6.854 1.00 0.00 H new ATOM 17 N ASP A 2 3.222 2.896 -7.633 1.00 0.00 N ATOM 18 CA ASP A 2 3.829 4.089 -6.976 1.00 0.00 C ATOM 19 C ASP A 2 3.271 4.256 -5.559 1.00 0.00 C ATOM 20 O ASP A 2 2.716 5.282 -5.219 1.00 0.00 O ATOM 21 CB ASP A 2 3.421 5.274 -7.852 1.00 0.00 C ATOM 22 CG ASP A 2 3.897 6.574 -7.202 1.00 0.00 C ATOM 23 OD1 ASP A 2 4.714 6.497 -6.300 1.00 0.00 O ATOM 24 OD2 ASP A 2 3.438 7.625 -7.619 1.00 0.00 O ATOM 0 H ASP A 2 2.219 2.783 -7.487 1.00 0.00 H new ATOM 0 HA ASP A 2 4.912 4.002 -6.884 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.855 5.172 -8.847 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.338 5.292 -7.977 1.00 0.00 H new ATOM 29 N ASP A 3 3.414 3.259 -4.731 1.00 0.00 N ATOM 30 CA ASP A 3 2.889 3.370 -3.339 1.00 0.00 C ATOM 31 C ASP A 3 3.279 2.138 -2.519 1.00 0.00 C ATOM 32 O ASP A 3 4.230 1.448 -2.830 1.00 0.00 O ATOM 33 CB ASP A 3 1.371 3.451 -3.496 1.00 0.00 C ATOM 34 CG ASP A 3 0.856 4.724 -2.824 1.00 0.00 C ATOM 35 OD1 ASP A 3 0.614 4.683 -1.628 1.00 0.00 O ATOM 36 OD2 ASP A 3 0.712 5.719 -3.514 1.00 0.00 O ATOM 0 H ASP A 3 3.870 2.375 -4.956 1.00 0.00 H new ATOM 0 HA ASP A 3 3.294 4.236 -2.815 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.104 3.451 -4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.901 2.575 -3.048 1.00 0.00 H new ATOM 41 N CYS A 4 2.550 1.863 -1.470 1.00 0.00 N ATOM 42 CA CYS A 4 2.865 0.683 -0.616 1.00 0.00 C ATOM 43 C CYS A 4 3.285 -0.512 -1.487 1.00 0.00 C ATOM 44 O CYS A 4 2.592 -0.896 -2.409 1.00 0.00 O ATOM 45 CB CYS A 4 1.556 0.429 0.166 1.00 0.00 C ATOM 46 SG CYS A 4 0.872 -1.226 -0.150 1.00 0.00 S ATOM 0 H CYS A 4 1.744 2.410 -1.167 1.00 0.00 H new ATOM 0 HA CYS A 4 3.704 0.843 0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.745 0.544 1.233 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.819 1.183 -0.110 1.00 0.00 H new ATOM 51 N GLU A 5 4.414 -1.099 -1.197 1.00 0.00 N ATOM 52 CA GLU A 5 4.881 -2.266 -2.000 1.00 0.00 C ATOM 53 C GLU A 5 4.570 -3.574 -1.265 1.00 0.00 C ATOM 54 O GLU A 5 4.084 -4.523 -1.846 1.00 0.00 O ATOM 55 CB GLU A 5 6.392 -2.075 -2.137 1.00 0.00 C ATOM 56 CG GLU A 5 6.926 -2.996 -3.237 1.00 0.00 C ATOM 57 CD GLU A 5 6.799 -2.300 -4.593 1.00 0.00 C ATOM 58 OE1 GLU A 5 7.477 -1.305 -4.793 1.00 0.00 O ATOM 59 OE2 GLU A 5 6.026 -2.772 -5.410 1.00 0.00 O ATOM 0 H GLU A 5 5.035 -0.820 -0.437 1.00 0.00 H new ATOM 0 HA GLU A 5 4.388 -2.322 -2.970 1.00 0.00 H new ATOM 0 HB2 GLU A 5 6.618 -1.036 -2.377 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.885 -2.298 -1.191 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.969 -3.247 -3.041 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.369 -3.933 -3.244 1.00 0.00 H new ATOM 66 N LEU A 6 4.849 -3.631 0.010 1.00 0.00 N ATOM 67 CA LEU A 6 4.572 -4.880 0.781 1.00 0.00 C ATOM 68 C LEU A 6 3.461 -4.639 1.806 1.00 0.00 C ATOM 69 O LEU A 6 3.554 -5.053 2.945 1.00 0.00 O ATOM 70 CB LEU A 6 5.889 -5.208 1.486 1.00 0.00 C ATOM 71 CG LEU A 6 6.521 -6.442 0.839 1.00 0.00 C ATOM 72 CD1 LEU A 6 7.839 -6.046 0.168 1.00 0.00 C ATOM 73 CD2 LEU A 6 6.793 -7.498 1.912 1.00 0.00 C ATOM 0 H LEU A 6 5.256 -2.868 0.551 1.00 0.00 H new ATOM 0 HA LEU A 6 4.237 -5.694 0.139 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.571 -4.360 1.419 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.711 -5.391 2.546 1.00 0.00 H new ATOM 0 HG LEU A 6 5.840 -6.850 0.092 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.291 -6.924 -0.293 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.646 -5.293 -0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.520 -5.638 0.915 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.243 -8.377 1.451 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.474 -7.091 2.659 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.855 -7.780 2.391 1.00 0.00 H new ATOM 85 N CYS A 7 2.410 -3.974 1.412 1.00 0.00 N ATOM 86 CA CYS A 7 1.295 -3.710 2.367 1.00 0.00 C ATOM 87 C CYS A 7 1.854 -3.288 3.729 1.00 0.00 C ATOM 88 O CYS A 7 1.420 -3.755 4.763 1.00 0.00 O ATOM 89 CB CYS A 7 0.551 -5.040 2.484 1.00 0.00 C ATOM 90 SG CYS A 7 -1.061 -4.900 1.675 1.00 0.00 S ATOM 0 H CYS A 7 2.274 -3.602 0.472 1.00 0.00 H new ATOM 0 HA CYS A 7 0.643 -2.905 2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.134 -5.837 2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.422 -5.306 3.533 1.00 0.00 H new ATOM 95 N VAL A 8 2.817 -2.407 3.735 1.00 0.00 N ATOM 96 CA VAL A 8 3.407 -1.955 5.028 1.00 0.00 C ATOM 97 C VAL A 8 2.316 -1.398 5.948 1.00 0.00 C ATOM 98 O VAL A 8 2.308 -1.647 7.137 1.00 0.00 O ATOM 99 CB VAL A 8 4.401 -0.860 4.642 1.00 0.00 C ATOM 100 CG1 VAL A 8 4.941 -0.188 5.906 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.559 -1.480 3.857 1.00 0.00 C ATOM 0 H VAL A 8 3.221 -1.981 2.901 1.00 0.00 H new ATOM 0 HA VAL A 8 3.886 -2.769 5.572 1.00 0.00 H new ATOM 0 HB VAL A 8 3.899 -0.115 4.024 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.650 0.592 5.629 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.115 0.253 6.465 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.443 -0.930 6.526 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.269 -0.701 3.580 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.060 -2.225 4.475 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.174 -1.956 2.955 1.00 0.00 H new ATOM 111 N ASN A 9 1.395 -0.645 5.410 1.00 0.00 N ATOM 112 CA ASN A 9 0.311 -0.075 6.256 1.00 0.00 C ATOM 113 C ASN A 9 -0.956 0.132 5.423 1.00 0.00 C ATOM 114 O ASN A 9 -1.300 -0.674 4.582 1.00 0.00 O ATOM 115 CB ASN A 9 0.861 1.264 6.751 1.00 0.00 C ATOM 116 CG ASN A 9 0.830 2.285 5.612 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.261 1.999 4.511 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.335 3.473 5.829 1.00 0.00 N ATOM 0 H ASN A 9 1.348 -0.401 4.421 1.00 0.00 H new ATOM 0 HA ASN A 9 0.039 -0.732 7.082 1.00 0.00 H new ATOM 0 HB2 ASN A 9 0.268 1.624 7.592 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.882 1.138 7.112 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.310 4.160 5.076 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.027 3.714 6.752 1.00 0.00 H new ATOM 125 N VAL A 10 -1.650 1.210 5.652 1.00 0.00 N ATOM 126 CA VAL A 10 -2.898 1.479 4.879 1.00 0.00 C ATOM 127 C VAL A 10 -2.597 2.385 3.682 1.00 0.00 C ATOM 128 O VAL A 10 -3.382 3.241 3.326 1.00 0.00 O ATOM 129 CB VAL A 10 -3.830 2.186 5.863 1.00 0.00 C ATOM 130 CG1 VAL A 10 -5.211 2.353 5.227 1.00 0.00 C ATOM 131 CG2 VAL A 10 -3.952 1.353 7.139 1.00 0.00 C ATOM 0 H VAL A 10 -1.408 1.920 6.343 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.340 0.565 4.482 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.423 3.167 6.108 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.876 2.857 5.928 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.123 2.948 4.318 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.619 1.373 4.981 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.617 1.857 7.841 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.359 0.372 6.895 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.968 1.235 7.592 1.00 0.00 H new ATOM 141 N ALA A 11 -1.466 2.205 3.059 1.00 0.00 N ATOM 142 CA ALA A 11 -1.118 3.056 1.885 1.00 0.00 C ATOM 143 C ALA A 11 -1.410 2.305 0.584 1.00 0.00 C ATOM 144 O ALA A 11 -0.763 2.510 -0.422 1.00 0.00 O ATOM 145 CB ALA A 11 0.379 3.328 2.022 1.00 0.00 C ATOM 0 H ALA A 11 -0.767 1.506 3.311 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.698 3.978 1.857 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.713 3.951 1.192 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.570 3.844 2.963 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.923 2.384 2.009 1.00 0.00 H new ATOM 151 N CYS A 12 -2.382 1.434 0.599 1.00 0.00 N ATOM 152 CA CYS A 12 -2.717 0.667 -0.636 1.00 0.00 C ATOM 153 C CYS A 12 -4.236 0.555 -0.798 1.00 0.00 C ATOM 154 O CYS A 12 -4.986 0.768 0.134 1.00 0.00 O ATOM 155 CB CYS A 12 -2.098 -0.715 -0.417 1.00 0.00 C ATOM 156 SG CYS A 12 -0.630 -0.895 -1.461 1.00 0.00 S ATOM 0 H CYS A 12 -2.959 1.220 1.413 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.339 1.149 -1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.829 -0.842 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.824 -1.492 -0.656 1.00 0.00 H new ATOM 161 N THR A 13 -4.694 0.223 -1.974 1.00 0.00 N ATOM 162 CA THR A 13 -6.165 0.097 -2.194 1.00 0.00 C ATOM 163 C THR A 13 -6.664 -1.252 -1.670 1.00 0.00 C ATOM 164 O THR A 13 -6.886 -2.178 -2.425 1.00 0.00 O ATOM 165 CB THR A 13 -6.353 0.183 -3.711 1.00 0.00 C ATOM 166 OG1 THR A 13 -5.168 0.694 -4.307 1.00 0.00 O ATOM 167 CG2 THR A 13 -7.527 1.110 -4.030 1.00 0.00 C ATOM 0 H THR A 13 -4.115 0.033 -2.792 1.00 0.00 H new ATOM 0 HA THR A 13 -6.726 0.871 -1.670 1.00 0.00 H new ATOM 0 HB THR A 13 -6.559 -0.811 -4.108 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.287 0.748 -5.278 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.660 1.170 -5.110 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.436 0.717 -3.574 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.323 2.105 -3.633 1.00 0.00 H new ATOM 175 N GLY A 14 -6.837 -1.373 -0.383 1.00 0.00 N ATOM 176 CA GLY A 14 -7.317 -2.663 0.186 1.00 0.00 C ATOM 177 C GLY A 14 -6.114 -3.538 0.543 1.00 0.00 C ATOM 178 O GLY A 14 -6.245 -4.717 0.803 1.00 0.00 O ATOM 0 H GLY A 14 -6.667 -0.634 0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.923 -2.479 1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.954 -3.177 -0.534 1.00 0.00 H new ATOM 182 N CYS A 15 -4.939 -2.966 0.556 1.00 0.00 N ATOM 183 CA CYS A 15 -3.724 -3.760 0.894 1.00 0.00 C ATOM 184 C CYS A 15 -3.626 -4.995 -0.006 1.00 0.00 C ATOM 185 O CYS A 15 -3.439 -6.101 0.460 1.00 0.00 O ATOM 186 CB CYS A 15 -3.911 -4.176 2.354 1.00 0.00 C ATOM 187 SG CYS A 15 -2.294 -4.294 3.154 1.00 0.00 S ATOM 0 H CYS A 15 -4.769 -1.982 0.347 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.808 -3.188 0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.535 -3.449 2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.427 -5.135 2.408 1.00 0.00 H new ATOM 192 N LEU A 16 -3.749 -4.816 -1.292 1.00 0.00 N ATOM 193 CA LEU A 16 -3.661 -5.980 -2.219 1.00 0.00 C ATOM 194 C LEU A 16 -3.331 -5.503 -3.635 1.00 0.00 C ATOM 195 O LEU A 16 -2.468 -6.102 -4.254 1.00 0.00 O ATOM 196 CB LEU A 16 -5.046 -6.628 -2.178 1.00 0.00 C ATOM 197 CG LEU A 16 -6.072 -5.683 -2.805 1.00 0.00 C ATOM 198 CD1 LEU A 16 -6.334 -6.103 -4.253 1.00 0.00 C ATOM 199 CD2 LEU A 16 -7.378 -5.748 -2.011 1.00 0.00 C ATOM 200 OXT LEU A 16 -3.947 -4.547 -4.075 1.00 0.00 O ATOM 0 H LEU A 16 -3.907 -3.914 -1.742 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.877 -6.680 -1.929 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.032 -7.575 -2.717 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.324 -6.852 -1.148 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.686 -4.664 -2.786 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.065 -5.430 -4.700 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.404 -6.057 -4.819 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.720 -7.122 -4.272 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.109 -5.074 -2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.765 -6.767 -2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.192 -5.449 -0.979 1.00 0.00 H new TER 212 LEU A 16