USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 hydrogens (2 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 9 HIS : no HD1:sc= -2.72 K(o=-2.6,f=-4.5) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.11 USER MOD Single : A 1 GLY N :NH3+ -177:sc= -0.0447 (180deg=-0.0567) USER MOD Single : A 4 SER OG : rot -45:sc= 0.151 USER MOD Single : A 5 ASN : amide:sc= -0.617 X(o=-0.62,f=-0.9) USER MOD Single : A 12 HIS : no HD1:sc= -5.69! C(o=-5.7!,f=-10!) USER MOD Single : A 14 ASN : amide:sc= -2.31! K(o=-2.3!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.104 6.318 1.889 1.00 0.00 N ATOM 2 CA GLY A 1 -5.261 5.878 0.753 1.00 0.00 C ATOM 3 C GLY A 1 -4.626 4.562 1.051 1.00 0.00 C ATOM 4 O GLY A 1 -5.033 3.868 1.961 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.578 7.211 1.644 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.819 5.591 2.093 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.507 6.462 2.729 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.868 5.799 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.491 6.623 0.554 1.00 0.00 H new ATOM 10 N CYS A 2 -3.625 4.235 0.271 1.00 0.00 N ATOM 11 CA CYS A 2 -2.872 2.952 0.427 1.00 0.00 C ATOM 12 C CYS A 2 -2.376 2.733 1.856 1.00 0.00 C ATOM 13 O CYS A 2 -2.342 1.642 2.391 1.00 0.00 O ATOM 14 CB CYS A 2 -1.683 2.974 -0.503 1.00 0.00 C ATOM 15 SG CYS A 2 -0.840 1.398 -0.779 1.00 0.00 S ATOM 0 H CYS A 2 -3.289 4.824 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.553 2.136 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.013 3.357 -1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.956 3.685 -0.110 1.00 0.00 H new ATOM 20 N CYS A 3 -1.982 3.824 2.431 1.00 0.00 N ATOM 21 CA CYS A 3 -1.478 3.787 3.817 1.00 0.00 C ATOM 22 C CYS A 3 -2.599 3.619 4.828 1.00 0.00 C ATOM 23 O CYS A 3 -2.392 3.063 5.889 1.00 0.00 O ATOM 24 CB CYS A 3 -0.691 5.097 4.089 1.00 0.00 C ATOM 25 SG CYS A 3 -0.970 6.069 5.596 1.00 0.00 S ATOM 0 H CYS A 3 -1.988 4.746 1.996 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.825 2.922 3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.368 4.842 4.067 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.876 5.760 3.244 1.00 0.00 H new ATOM 30 N SER A 4 -3.765 4.072 4.458 1.00 0.00 N ATOM 31 CA SER A 4 -4.925 3.983 5.364 1.00 0.00 C ATOM 32 C SER A 4 -5.750 2.750 5.012 1.00 0.00 C ATOM 33 O SER A 4 -6.744 2.435 5.636 1.00 0.00 O ATOM 34 CB SER A 4 -5.762 5.265 5.213 1.00 0.00 C ATOM 35 OG SER A 4 -6.577 5.285 6.376 1.00 0.00 O ATOM 0 H SER A 4 -3.957 4.504 3.554 1.00 0.00 H new ATOM 0 HA SER A 4 -4.597 3.890 6.399 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.129 6.150 5.155 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.364 5.243 4.305 1.00 0.00 H new ATOM 0 HG SER A 4 -6.958 4.394 6.524 1.00 0.00 H new ATOM 41 N ASN A 5 -5.265 2.100 3.992 1.00 0.00 N ATOM 42 CA ASN A 5 -5.887 0.860 3.458 1.00 0.00 C ATOM 43 C ASN A 5 -5.434 -0.265 4.376 1.00 0.00 C ATOM 44 O ASN A 5 -4.606 -0.042 5.228 1.00 0.00 O ATOM 45 CB ASN A 5 -5.378 0.684 2.052 1.00 0.00 C ATOM 46 CG ASN A 5 -6.259 1.328 0.985 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.051 2.217 1.228 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.129 0.875 -0.230 1.00 0.00 N ATOM 0 H ASN A 5 -4.428 2.392 3.488 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.976 0.883 3.428 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.376 1.107 1.984 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.289 -0.381 1.840 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.694 1.267 -0.984 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.462 0.129 -0.427 1.00 0.00 H new ATOM 55 N PRO A 6 -5.990 -1.433 4.226 1.00 0.00 N ATOM 56 CA PRO A 6 -5.565 -2.602 4.992 1.00 0.00 C ATOM 57 C PRO A 6 -4.436 -3.341 4.331 1.00 0.00 C ATOM 58 O PRO A 6 -3.353 -3.450 4.866 1.00 0.00 O ATOM 59 CB PRO A 6 -6.750 -3.463 5.130 1.00 0.00 C ATOM 60 CG PRO A 6 -7.597 -3.077 3.950 1.00 0.00 C ATOM 61 CD PRO A 6 -7.108 -1.747 3.347 1.00 0.00 C ATOM 0 HA PRO A 6 -5.180 -2.293 5.964 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.484 -4.520 5.106 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.268 -3.286 6.072 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.558 -3.862 3.195 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.638 -2.982 4.258 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.797 -1.856 2.308 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.879 -0.977 3.370 1.00 0.00 H new ATOM 69 N VAL A 7 -4.779 -3.810 3.167 1.00 0.00 N ATOM 70 CA VAL A 7 -3.838 -4.585 2.326 1.00 0.00 C ATOM 71 C VAL A 7 -2.703 -3.751 1.813 1.00 0.00 C ATOM 72 O VAL A 7 -1.559 -4.157 1.807 1.00 0.00 O ATOM 73 CB VAL A 7 -4.581 -5.175 1.128 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.639 -6.055 0.268 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.696 -6.015 1.677 1.00 0.00 C ATOM 0 H VAL A 7 -5.703 -3.682 2.754 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.425 -5.371 2.959 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.958 -4.377 0.488 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.193 -6.462 -0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.810 -5.450 -0.099 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.250 -6.873 0.875 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.257 -6.459 0.854 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.282 -6.806 2.302 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.361 -5.391 2.275 1.00 0.00 H new ATOM 85 N CYS A 8 -3.094 -2.587 1.396 1.00 0.00 N ATOM 86 CA CYS A 8 -2.113 -1.632 0.848 1.00 0.00 C ATOM 87 C CYS A 8 -1.266 -1.102 1.999 1.00 0.00 C ATOM 88 O CYS A 8 -0.180 -0.607 1.772 1.00 0.00 O ATOM 89 CB CYS A 8 -2.921 -0.570 0.163 1.00 0.00 C ATOM 90 SG CYS A 8 -2.294 0.134 -1.383 1.00 0.00 S ATOM 0 H CYS A 8 -4.059 -2.257 1.413 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.419 -2.069 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.909 -0.984 -0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.057 0.249 0.869 1.00 0.00 H new ATOM 95 N HIS A 9 -1.788 -1.218 3.199 1.00 0.00 N ATOM 96 CA HIS A 9 -1.015 -0.732 4.386 1.00 0.00 C ATOM 97 C HIS A 9 -0.164 -1.888 4.894 1.00 0.00 C ATOM 98 O HIS A 9 0.862 -1.696 5.511 1.00 0.00 O ATOM 99 CB HIS A 9 -1.987 -0.315 5.426 1.00 0.00 C ATOM 100 CG HIS A 9 -1.344 -0.004 6.785 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.124 0.370 6.984 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.895 -0.055 8.053 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.079 0.539 8.252 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.996 0.286 8.955 1.00 0.00 N ATOM 0 H HIS A 9 -2.702 -1.622 3.405 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.372 0.111 4.132 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.522 0.568 5.077 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.727 -1.105 5.557 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.915 -0.334 8.272 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.021 0.851 8.678 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.111 0.340 9.967 1.00 0.00 H new ATOM 112 N LEU A 10 -0.637 -3.070 4.603 1.00 0.00 N ATOM 113 CA LEU A 10 0.031 -4.319 5.000 1.00 0.00 C ATOM 114 C LEU A 10 1.338 -4.279 4.230 1.00 0.00 C ATOM 115 O LEU A 10 2.415 -4.409 4.780 1.00 0.00 O ATOM 116 CB LEU A 10 -0.894 -5.431 4.571 1.00 0.00 C ATOM 117 CG LEU A 10 -0.961 -6.533 5.617 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.443 -7.116 5.873 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.600 -5.984 6.922 1.00 0.00 C ATOM 0 H LEU A 10 -1.501 -3.214 4.081 1.00 0.00 H new ATOM 0 HA LEU A 10 0.237 -4.457 6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.893 -5.029 4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.550 -5.847 3.624 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.590 -7.343 5.248 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.379 -7.903 6.624 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.840 -7.530 4.946 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.105 -6.327 6.230 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.645 -6.778 7.667 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.996 -5.161 7.305 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.608 -5.627 6.711 1.00 0.00 H new ATOM 131 N GLU A 11 1.151 -4.093 2.950 1.00 0.00 N ATOM 132 CA GLU A 11 2.285 -4.012 2.017 1.00 0.00 C ATOM 133 C GLU A 11 3.115 -2.751 2.340 1.00 0.00 C ATOM 134 O GLU A 11 4.324 -2.817 2.449 1.00 0.00 O ATOM 135 CB GLU A 11 1.720 -3.952 0.596 1.00 0.00 C ATOM 136 CG GLU A 11 0.993 -5.267 0.258 1.00 0.00 C ATOM 137 CD GLU A 11 0.191 -5.066 -1.041 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.852 -4.439 -0.945 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.664 -5.549 -2.056 1.00 0.00 O ATOM 0 H GLU A 11 0.234 -3.993 2.514 1.00 0.00 H new ATOM 0 HA GLU A 11 2.938 -4.880 2.109 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.030 -3.113 0.506 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.526 -3.780 -0.117 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.713 -6.077 0.137 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.328 -5.552 1.073 1.00 0.00 H new ATOM 146 N HIS A 12 2.422 -1.643 2.481 1.00 0.00 N ATOM 147 CA HIS A 12 3.056 -0.335 2.789 1.00 0.00 C ATOM 148 C HIS A 12 2.812 0.132 4.237 1.00 0.00 C ATOM 149 O HIS A 12 2.167 1.127 4.511 1.00 0.00 O ATOM 150 CB HIS A 12 2.512 0.698 1.780 1.00 0.00 C ATOM 151 CG HIS A 12 2.307 0.220 0.331 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.269 -0.997 -0.091 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.122 0.972 -0.819 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.080 -1.022 -1.371 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.983 0.185 -1.867 1.00 0.00 N ATOM 0 H HIS A 12 1.407 -1.600 2.390 1.00 0.00 H new ATOM 0 HA HIS A 12 4.137 -0.441 2.698 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.556 1.065 2.154 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.195 1.547 1.763 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.096 2.051 -0.851 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.011 -1.927 -1.957 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.834 0.454 -2.839 1.00 0.00 H new ATOM 163 N SER A 13 3.359 -0.650 5.131 1.00 0.00 N ATOM 164 CA SER A 13 3.276 -0.411 6.596 1.00 0.00 C ATOM 165 C SER A 13 4.521 0.406 6.968 1.00 0.00 C ATOM 166 O SER A 13 4.909 0.508 8.115 1.00 0.00 O ATOM 167 CB SER A 13 3.275 -1.764 7.328 1.00 0.00 C ATOM 168 OG SER A 13 2.765 -1.452 8.618 1.00 0.00 O ATOM 0 H SER A 13 3.887 -1.488 4.886 1.00 0.00 H new ATOM 0 HA SER A 13 2.367 0.122 6.876 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.649 -2.495 6.816 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.277 -2.188 7.386 1.00 0.00 H new ATOM 0 HG SER A 13 3.264 -0.697 8.993 1.00 0.00 H new ATOM 174 N ASN A 14 5.094 0.958 5.936 1.00 0.00 N ATOM 175 CA ASN A 14 6.319 1.776 6.011 1.00 0.00 C ATOM 176 C ASN A 14 5.846 3.199 6.168 1.00 0.00 C ATOM 177 O ASN A 14 6.047 3.866 7.163 1.00 0.00 O ATOM 178 CB ASN A 14 7.048 1.441 4.708 1.00 0.00 C ATOM 179 CG ASN A 14 8.182 2.435 4.432 1.00 0.00 C ATOM 180 OD1 ASN A 14 9.332 2.189 4.739 1.00 0.00 O ATOM 181 ND2 ASN A 14 7.896 3.570 3.855 1.00 0.00 N ATOM 0 H ASN A 14 4.731 0.863 4.988 1.00 0.00 H new ATOM 0 HA ASN A 14 7.009 1.600 6.836 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.453 0.431 4.765 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.340 1.454 3.879 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.636 4.246 3.664 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.933 3.782 3.595 1.00 0.00 H new ATOM 188 N LEU A 15 5.210 3.568 5.092 1.00 0.00 N ATOM 189 CA LEU A 15 4.612 4.903 4.918 1.00 0.00 C ATOM 190 C LEU A 15 3.689 5.179 6.095 1.00 0.00 C ATOM 191 O LEU A 15 3.806 6.183 6.770 1.00 0.00 O ATOM 192 CB LEU A 15 3.787 4.961 3.611 1.00 0.00 C ATOM 193 CG LEU A 15 3.523 3.638 2.938 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.203 3.751 2.108 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.744 3.244 2.038 1.00 0.00 C ATOM 0 H LEU A 15 5.079 2.955 4.287 1.00 0.00 H new ATOM 0 HA LEU A 15 5.407 5.647 4.867 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.829 5.433 3.830 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.307 5.608 2.905 1.00 0.00 H new ATOM 0 HG LEU A 15 3.399 2.850 3.681 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.000 2.800 1.616 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.375 3.999 2.773 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.312 4.533 1.356 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.546 2.287 1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.897 4.010 1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.639 3.161 2.655 1.00 0.00 H new ATOM 207 N CYS A 16 2.797 4.241 6.284 1.00 0.00 N ATOM 208 CA CYS A 16 1.813 4.322 7.367 1.00 0.00 C ATOM 209 C CYS A 16 2.273 3.527 8.590 1.00 0.00 C ATOM 210 O CYS A 16 1.989 3.862 9.723 1.00 0.00 O ATOM 211 CB CYS A 16 0.523 3.796 6.804 1.00 0.00 C ATOM 212 SG CYS A 16 -0.956 4.772 7.147 1.00 0.00 S ATOM 0 H CYS A 16 2.720 3.403 5.707 1.00 0.00 H new ATOM 0 HA CYS A 16 1.687 5.347 7.715 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.632 3.708 5.723 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.366 2.789 7.191 1.00 0.00 H new HETATM 217 N NH2 A 17 2.991 2.459 8.388 1.00 0.00 N TER 220 NH2 A 17