USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 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= -2.59 K(o=-2.5,f=-4.5) USER MOD Set 1.2: A 13 SER OG : rot -52:sc= 0.0952 USER MOD Set 2.1: A 1 GLY N :NH3+ 179:sc= 0.46 (180deg=0) USER MOD Set 2.2: A 4 SER OG : rot -91:sc= 0.495 USER MOD Single : A 5 ASN : amide:sc= -1.02 X(o=-1,f=-1.2) USER MOD Single : A 12 HIS : no HD1:sc= -3.95! C(o=-3.9!,f=-9!) USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-2.2!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.499 5.974 1.083 1.00 0.00 N ATOM 2 CA GLY A 1 -5.082 5.891 0.664 1.00 0.00 C ATOM 3 C GLY A 1 -4.493 4.573 1.030 1.00 0.00 C ATOM 4 O GLY A 1 -4.954 3.899 1.928 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.881 6.908 0.832 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.048 5.234 0.600 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.565 5.838 2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.008 6.040 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.512 6.692 1.136 1.00 0.00 H new ATOM 10 N CYS A 2 -3.456 4.235 0.309 1.00 0.00 N ATOM 11 CA CYS A 2 -2.717 2.954 0.507 1.00 0.00 C ATOM 12 C CYS A 2 -2.267 2.730 1.948 1.00 0.00 C ATOM 13 O CYS A 2 -2.225 1.633 2.469 1.00 0.00 O ATOM 14 CB CYS A 2 -1.503 2.961 -0.388 1.00 0.00 C ATOM 15 SG CYS A 2 -0.702 1.367 -0.685 1.00 0.00 S ATOM 0 H CYS A 2 -3.078 4.818 -0.437 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.402 2.143 0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.793 3.380 -1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.765 3.637 0.045 1.00 0.00 H new ATOM 20 N CYS A 3 -1.926 3.826 2.548 1.00 0.00 N ATOM 21 CA CYS A 3 -1.466 3.797 3.947 1.00 0.00 C ATOM 22 C CYS A 3 -2.595 3.609 4.939 1.00 0.00 C ATOM 23 O CYS A 3 -2.403 3.022 5.986 1.00 0.00 O ATOM 24 CB CYS A 3 -0.707 5.120 4.235 1.00 0.00 C ATOM 25 SG CYS A 3 -0.983 6.050 5.771 1.00 0.00 S ATOM 0 H CYS A 3 -1.948 4.752 2.120 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.811 2.935 4.073 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.358 4.892 4.188 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.925 5.798 3.409 1.00 0.00 H new ATOM 30 N SER A 4 -3.754 4.079 4.571 1.00 0.00 N ATOM 31 CA SER A 4 -4.920 3.972 5.462 1.00 0.00 C ATOM 32 C SER A 4 -5.748 2.755 5.070 1.00 0.00 C ATOM 33 O SER A 4 -6.760 2.438 5.664 1.00 0.00 O ATOM 34 CB SER A 4 -5.745 5.268 5.345 1.00 0.00 C ATOM 35 OG SER A 4 -5.776 5.580 3.961 1.00 0.00 O ATOM 0 H SER A 4 -3.935 4.537 3.678 1.00 0.00 H new ATOM 0 HA SER A 4 -4.604 3.845 6.497 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.752 5.128 5.737 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.289 6.075 5.918 1.00 0.00 H new ATOM 0 HG SER A 4 -5.022 6.166 3.741 1.00 0.00 H new ATOM 41 N ASN A 5 -5.244 2.118 4.051 1.00 0.00 N ATOM 42 CA ASN A 5 -5.861 0.895 3.479 1.00 0.00 C ATOM 43 C ASN A 5 -5.437 -0.249 4.390 1.00 0.00 C ATOM 44 O ASN A 5 -4.620 -0.048 5.259 1.00 0.00 O ATOM 45 CB ASN A 5 -5.315 0.743 2.086 1.00 0.00 C ATOM 46 CG ASN A 5 -6.162 1.416 1.009 1.00 0.00 C ATOM 47 OD1 ASN A 5 -6.989 2.272 1.252 1.00 0.00 O ATOM 48 ND2 ASN A 5 -5.961 1.026 -0.218 1.00 0.00 N ATOM 0 H ASN A 5 -4.392 2.411 3.573 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.949 0.924 3.420 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.308 1.159 2.054 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.229 -0.319 1.855 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.499 1.440 -0.979 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.265 0.307 -0.417 1.00 0.00 H new ATOM 55 N PRO A 6 -6.002 -1.409 4.217 1.00 0.00 N ATOM 56 CA PRO A 6 -5.602 -2.593 4.976 1.00 0.00 C ATOM 57 C PRO A 6 -4.469 -3.336 4.320 1.00 0.00 C ATOM 58 O PRO A 6 -3.393 -3.464 4.865 1.00 0.00 O ATOM 59 CB PRO A 6 -6.799 -3.440 5.085 1.00 0.00 C ATOM 60 CG PRO A 6 -7.624 -3.029 3.898 1.00 0.00 C ATOM 61 CD PRO A 6 -7.107 -1.700 3.315 1.00 0.00 C ATOM 0 HA PRO A 6 -5.228 -2.303 5.958 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.546 -4.500 5.051 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.329 -3.268 6.022 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.587 -3.807 3.135 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.668 -2.922 4.193 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.778 -1.804 2.281 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.868 -0.920 3.331 1.00 0.00 H new ATOM 69 N VAL A 7 -4.804 -3.786 3.146 1.00 0.00 N ATOM 70 CA VAL A 7 -3.864 -4.559 2.306 1.00 0.00 C ATOM 71 C VAL A 7 -2.718 -3.726 1.816 1.00 0.00 C ATOM 72 O VAL A 7 -1.579 -4.146 1.807 1.00 0.00 O ATOM 73 CB VAL A 7 -4.604 -5.124 1.093 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.662 -5.994 0.219 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.731 -5.961 1.618 1.00 0.00 C ATOM 0 H VAL A 7 -5.722 -3.643 2.725 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.463 -5.359 2.929 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.971 -4.312 0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.215 -6.383 -0.636 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.829 -5.386 -0.133 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.280 -6.825 0.812 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.288 -6.386 0.783 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.330 -6.766 2.234 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.395 -5.341 2.220 1.00 0.00 H new ATOM 85 N CYS A 8 -3.095 -2.550 1.422 1.00 0.00 N ATOM 86 CA CYS A 8 -2.100 -1.596 0.899 1.00 0.00 C ATOM 87 C CYS A 8 -1.276 -1.075 2.068 1.00 0.00 C ATOM 88 O CYS A 8 -0.197 -0.557 1.865 1.00 0.00 O ATOM 89 CB CYS A 8 -2.879 -0.526 0.210 1.00 0.00 C ATOM 90 SG CYS A 8 -2.202 0.172 -1.319 1.00 0.00 S ATOM 0 H CYS A 8 -4.056 -2.209 1.441 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.398 -2.037 0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.868 -0.926 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.019 0.292 0.917 1.00 0.00 H new ATOM 95 N HIS A 9 -1.802 -1.216 3.261 1.00 0.00 N ATOM 96 CA HIS A 9 -1.033 -0.733 4.454 1.00 0.00 C ATOM 97 C HIS A 9 -0.163 -1.888 4.935 1.00 0.00 C ATOM 98 O HIS A 9 0.868 -1.692 5.542 1.00 0.00 O ATOM 99 CB HIS A 9 -2.005 -0.344 5.506 1.00 0.00 C ATOM 100 CG HIS A 9 -1.351 -0.057 6.867 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.128 0.315 7.061 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.887 -0.130 8.142 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.089 0.463 8.328 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.978 0.197 9.038 1.00 0.00 N ATOM 0 H HIS A 9 -2.710 -1.635 3.460 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.406 0.126 4.214 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.548 0.542 5.178 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.739 -1.141 5.625 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.904 -0.414 8.369 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.036 0.769 8.749 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.082 0.234 10.052 1.00 0.00 H new ATOM 112 N LEU A 10 -0.628 -3.071 4.638 1.00 0.00 N ATOM 113 CA LEU A 10 0.059 -4.316 5.011 1.00 0.00 C ATOM 114 C LEU A 10 1.350 -4.260 4.210 1.00 0.00 C ATOM 115 O LEU A 10 2.442 -4.365 4.735 1.00 0.00 O ATOM 116 CB LEU A 10 -0.873 -5.430 4.598 1.00 0.00 C ATOM 117 CG LEU A 10 -0.913 -6.537 5.640 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.499 -7.118 5.862 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.524 -5.996 6.962 1.00 0.00 C ATOM 0 H LEU A 10 -1.499 -3.218 4.127 1.00 0.00 H new ATOM 0 HA LEU A 10 0.294 -4.462 6.065 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.877 -5.031 4.451 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.550 -5.841 3.641 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.548 -7.347 5.281 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.453 -7.909 6.611 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.876 -7.527 4.924 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.167 -6.329 6.208 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.550 -6.794 7.704 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.914 -5.173 7.335 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.538 -5.641 6.776 1.00 0.00 H new ATOM 131 N GLU A 11 1.131 -4.088 2.934 1.00 0.00 N ATOM 132 CA GLU A 11 2.236 -3.994 1.965 1.00 0.00 C ATOM 133 C GLU A 11 3.066 -2.724 2.257 1.00 0.00 C ATOM 134 O GLU A 11 4.280 -2.773 2.274 1.00 0.00 O ATOM 135 CB GLU A 11 1.618 -3.946 0.563 1.00 0.00 C ATOM 136 CG GLU A 11 0.937 -5.287 0.242 1.00 0.00 C ATOM 137 CD GLU A 11 0.105 -5.128 -1.044 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.915 -4.463 -0.955 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.535 -5.678 -2.046 1.00 0.00 O ATOM 0 H GLU A 11 0.201 -4.008 2.522 1.00 0.00 H new ATOM 0 HA GLU A 11 2.905 -4.851 2.038 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.891 -3.136 0.505 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.390 -3.735 -0.177 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.686 -6.069 0.112 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.297 -5.593 1.070 1.00 0.00 H new ATOM 146 N HIS A 12 2.372 -1.630 2.479 1.00 0.00 N ATOM 147 CA HIS A 12 3.011 -0.320 2.775 1.00 0.00 C ATOM 148 C HIS A 12 2.786 0.138 4.227 1.00 0.00 C ATOM 149 O HIS A 12 2.136 1.124 4.518 1.00 0.00 O ATOM 150 CB HIS A 12 2.451 0.713 1.781 1.00 0.00 C ATOM 151 CG HIS A 12 2.276 0.213 0.347 1.00 0.00 C ATOM 152 ND1 HIS A 12 1.722 -0.895 0.024 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.634 0.777 -0.866 1.00 0.00 C ATOM 154 CE1 HIS A 12 1.719 -1.042 -1.260 1.00 0.00 C ATOM 155 NE2 HIS A 12 2.279 -0.019 -1.857 1.00 0.00 N ATOM 0 H HIS A 12 1.353 -1.599 2.465 1.00 0.00 H new ATOM 0 HA HIS A 12 4.090 -0.421 2.662 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.485 1.059 2.148 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.115 1.577 1.768 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.131 1.729 -0.984 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.308 -1.898 -1.775 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.410 0.128 -2.858 1.00 0.00 H new ATOM 163 N SER A 13 3.358 -0.648 5.101 1.00 0.00 N ATOM 164 CA SER A 13 3.302 -0.425 6.569 1.00 0.00 C ATOM 165 C SER A 13 4.546 0.401 6.921 1.00 0.00 C ATOM 166 O SER A 13 4.960 0.498 8.060 1.00 0.00 O ATOM 167 CB SER A 13 3.330 -1.786 7.286 1.00 0.00 C ATOM 168 OG SER A 13 2.842 -1.497 8.588 1.00 0.00 O ATOM 0 H SER A 13 3.888 -1.478 4.836 1.00 0.00 H new ATOM 0 HA SER A 13 2.394 0.095 6.875 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.703 -2.518 6.778 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.338 -2.199 7.320 1.00 0.00 H new ATOM 0 HG SER A 13 3.350 -0.751 8.970 1.00 0.00 H new ATOM 174 N ASN A 14 5.091 0.971 5.882 1.00 0.00 N ATOM 175 CA ASN A 14 6.308 1.801 5.936 1.00 0.00 C ATOM 176 C ASN A 14 5.821 3.216 6.114 1.00 0.00 C ATOM 177 O ASN A 14 6.040 3.881 7.108 1.00 0.00 O ATOM 178 CB ASN A 14 7.012 1.487 4.615 1.00 0.00 C ATOM 179 CG ASN A 14 8.135 2.493 4.331 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.832 3.640 3.788 1.00 0.00 O flip ATOM 181 ND2 ASN A 14 9.293 2.244 4.602 1.00 0.00 N flip ATOM 0 H ASN A 14 4.707 0.882 4.941 1.00 0.00 H new ATOM 0 HA ASN A 14 7.019 1.625 6.743 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.424 0.479 4.650 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.288 1.507 3.800 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.536 1.349 5.027 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.022 2.930 4.405 1.00 0.00 H new ATOM 188 N LEU A 15 5.152 3.585 5.057 1.00 0.00 N ATOM 189 CA LEU A 15 4.534 4.914 4.912 1.00 0.00 C ATOM 190 C LEU A 15 3.633 5.167 6.109 1.00 0.00 C ATOM 191 O LEU A 15 3.739 6.177 6.777 1.00 0.00 O ATOM 192 CB LEU A 15 3.682 4.977 3.620 1.00 0.00 C ATOM 193 CG LEU A 15 3.432 3.660 2.927 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.105 3.768 2.110 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.648 3.298 2.008 1.00 0.00 C ATOM 0 H LEU A 15 5.007 2.978 4.250 1.00 0.00 H new ATOM 0 HA LEU A 15 5.319 5.668 4.855 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.719 5.424 3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.175 5.647 2.916 1.00 0.00 H new ATOM 0 HG LEU A 15 3.328 2.860 3.659 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.912 2.822 1.603 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.279 3.993 2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.197 4.564 1.371 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.459 2.346 1.512 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.782 4.078 1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.551 3.218 2.614 1.00 0.00 H new ATOM 207 N CYS A 16 2.771 4.208 6.324 1.00 0.00 N ATOM 208 CA CYS A 16 1.813 4.268 7.432 1.00 0.00 C ATOM 209 C CYS A 16 2.305 3.463 8.633 1.00 0.00 C ATOM 210 O CYS A 16 2.035 3.776 9.776 1.00 0.00 O ATOM 211 CB CYS A 16 0.515 3.740 6.889 1.00 0.00 C ATOM 212 SG CYS A 16 -0.962 4.704 7.278 1.00 0.00 S ATOM 0 H CYS A 16 2.701 3.366 5.752 1.00 0.00 H new ATOM 0 HA CYS A 16 1.689 5.287 7.799 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.601 3.667 5.805 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.372 2.727 7.266 1.00 0.00 H new HETATM 217 N NH2 A 17 3.037 2.412 8.401 1.00 0.00 N TER 220 NH2 A 17