USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 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 1 GLY N :NH3+ -113:sc= 0.878 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 48:sc= 0.109 USER MOD Single : A 5 ASN : amide:sc=-0.00918 K(o=-0.0092,f=-0.58) USER MOD Single : A 9 HIS : no HE2:sc= -2.14 X(o=-2.1,f=-1.7) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.947 15.282 -15.007 1.00 0.00 N ATOM 2 CA GLY A 1 14.855 16.076 -14.121 1.00 0.00 C ATOM 3 C GLY A 1 15.276 17.463 -14.665 1.00 0.00 C ATOM 4 O GLY A 1 15.034 17.768 -15.827 1.00 0.00 O ATOM 0 H1 GLY A 1 13.015 15.189 -14.555 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.842 15.767 -15.921 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.352 14.337 -15.162 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.362 16.217 -13.159 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.755 15.490 -13.935 1.00 0.00 H new ATOM 10 N CYS A 2 15.995 18.343 -13.968 1.00 0.00 N ATOM 11 CA CYS A 2 16.391 18.195 -12.539 1.00 0.00 C ATOM 12 C CYS A 2 15.351 18.836 -11.527 1.00 0.00 C ATOM 13 O CYS A 2 15.104 18.264 -10.468 1.00 0.00 O ATOM 14 CB CYS A 2 17.788 18.838 -12.462 1.00 0.00 C ATOM 15 SG CYS A 2 18.125 19.304 -10.761 1.00 0.00 S ATOM 0 H CYS A 2 16.336 19.211 -14.382 1.00 0.00 H new ATOM 0 HA CYS A 2 16.407 17.149 -12.231 1.00 0.00 H new ATOM 0 HB2 CYS A 2 18.544 18.138 -12.817 1.00 0.00 H new ATOM 0 HB3 CYS A 2 17.835 19.714 -13.109 1.00 0.00 H new ATOM 20 N CYS A 3 14.728 19.991 -11.837 1.00 0.00 N ATOM 21 CA CYS A 3 13.427 20.481 -11.242 1.00 0.00 C ATOM 22 C CYS A 3 12.310 19.434 -10.890 1.00 0.00 C ATOM 23 O CYS A 3 11.642 19.526 -9.862 1.00 0.00 O ATOM 24 CB CYS A 3 12.860 21.392 -12.366 1.00 0.00 C ATOM 25 SG CYS A 3 11.666 22.648 -11.823 1.00 0.00 S ATOM 0 H CYS A 3 15.110 20.640 -12.525 1.00 0.00 H new ATOM 0 HA CYS A 3 13.661 20.920 -10.272 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.693 21.895 -12.857 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.382 20.761 -13.115 1.00 0.00 H new ATOM 30 N SER A 4 12.144 18.432 -11.759 1.00 0.00 N ATOM 31 CA SER A 4 11.306 17.231 -11.497 1.00 0.00 C ATOM 32 C SER A 4 11.834 16.185 -10.443 1.00 0.00 C ATOM 33 O SER A 4 11.126 15.225 -10.136 1.00 0.00 O ATOM 34 CB SER A 4 10.973 16.615 -12.882 1.00 0.00 C ATOM 35 OG SER A 4 11.744 15.450 -13.192 1.00 0.00 O ATOM 0 H SER A 4 12.587 18.421 -12.677 1.00 0.00 H new ATOM 0 HA SER A 4 10.410 17.563 -10.973 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.914 16.358 -12.911 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.139 17.366 -13.654 1.00 0.00 H new ATOM 0 HG SER A 4 11.732 14.837 -12.427 1.00 0.00 H new ATOM 41 N ASN A 5 13.041 16.364 -9.884 1.00 0.00 N ATOM 42 CA ASN A 5 13.514 15.626 -8.696 1.00 0.00 C ATOM 43 C ASN A 5 13.111 16.353 -7.355 1.00 0.00 C ATOM 44 O ASN A 5 12.963 17.583 -7.358 1.00 0.00 O ATOM 45 CB ASN A 5 15.072 15.620 -8.728 1.00 0.00 C ATOM 46 CG ASN A 5 15.831 14.958 -9.870 1.00 0.00 C ATOM 47 OD1 ASN A 5 15.471 14.943 -11.044 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.967 14.425 -9.515 1.00 0.00 N ATOM 0 H ASN A 5 13.724 17.030 -10.245 1.00 0.00 H new ATOM 0 HA ASN A 5 13.073 14.630 -8.722 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.396 16.660 -8.690 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.408 15.148 -7.805 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.567 13.990 -10.216 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.255 14.444 -8.537 1.00 0.00 H new ATOM 55 N PRO A 6 13.076 15.692 -6.165 1.00 0.00 N ATOM 56 CA PRO A 6 13.180 16.409 -4.855 1.00 0.00 C ATOM 57 C PRO A 6 14.464 17.274 -4.613 1.00 0.00 C ATOM 58 O PRO A 6 14.415 18.470 -4.332 1.00 0.00 O ATOM 59 CB PRO A 6 12.982 15.249 -3.869 1.00 0.00 C ATOM 60 CG PRO A 6 13.594 14.045 -4.592 1.00 0.00 C ATOM 61 CD PRO A 6 13.107 14.217 -6.027 1.00 0.00 C ATOM 0 HA PRO A 6 12.449 17.212 -4.763 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.482 15.442 -2.920 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.927 15.088 -3.647 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.682 14.050 -4.533 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.256 13.102 -4.162 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.783 13.754 -6.746 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.124 13.772 -6.181 1.00 0.00 H new ATOM 69 N VAL A 7 15.614 16.630 -4.752 1.00 0.00 N ATOM 70 CA VAL A 7 16.898 17.062 -4.142 1.00 0.00 C ATOM 71 C VAL A 7 17.678 18.042 -5.029 1.00 0.00 C ATOM 72 O VAL A 7 18.019 19.148 -4.602 1.00 0.00 O ATOM 73 CB VAL A 7 17.664 15.717 -3.854 1.00 0.00 C ATOM 74 CG1 VAL A 7 19.152 15.869 -3.486 1.00 0.00 C ATOM 75 CG2 VAL A 7 17.042 14.894 -2.714 1.00 0.00 C ATOM 0 H VAL A 7 15.700 15.774 -5.300 1.00 0.00 H new ATOM 0 HA VAL A 7 16.750 17.637 -3.228 1.00 0.00 H new ATOM 0 HB VAL A 7 17.574 15.213 -4.816 1.00 0.00 H new ATOM 0 HG11 VAL A 7 19.585 14.885 -3.308 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.682 16.355 -4.305 1.00 0.00 H new ATOM 0 HG13 VAL A 7 19.244 16.475 -2.584 1.00 0.00 H new ATOM 0 HG21 VAL A 7 17.619 13.981 -2.568 1.00 0.00 H new ATOM 0 HG22 VAL A 7 17.052 15.480 -1.795 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.014 14.637 -2.970 1.00 0.00 H new ATOM 85 N CYS A 8 17.973 17.627 -6.266 1.00 0.00 N ATOM 86 CA CYS A 8 18.732 18.485 -7.211 1.00 0.00 C ATOM 87 C CYS A 8 18.075 19.816 -7.675 1.00 0.00 C ATOM 88 O CYS A 8 18.722 20.849 -7.866 1.00 0.00 O ATOM 89 CB CYS A 8 19.327 17.663 -8.371 1.00 0.00 C ATOM 90 SG CYS A 8 18.102 17.597 -9.689 1.00 0.00 S ATOM 0 H CYS A 8 17.707 16.717 -6.642 1.00 0.00 H new ATOM 0 HA CYS A 8 19.546 18.865 -6.594 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.249 18.121 -8.730 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.581 16.657 -8.035 1.00 0.00 H new ATOM 95 N HIS A 9 16.746 19.764 -7.731 1.00 0.00 N ATOM 96 CA HIS A 9 15.848 20.926 -7.638 1.00 0.00 C ATOM 97 C HIS A 9 16.214 21.926 -6.506 1.00 0.00 C ATOM 98 O HIS A 9 16.217 23.124 -6.739 1.00 0.00 O ATOM 99 CB HIS A 9 14.420 20.313 -7.514 1.00 0.00 C ATOM 100 CG HIS A 9 13.162 20.966 -6.936 1.00 0.00 C ATOM 101 ND1 HIS A 9 11.920 20.488 -7.277 1.00 0.00 N ATOM 102 CD2 HIS A 9 13.019 22.252 -6.425 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.148 21.600 -7.096 1.00 0.00 C ATOM 104 NE2 HIS A 9 11.701 22.677 -6.468 1.00 0.00 N ATOM 0 H HIS A 9 16.242 18.885 -7.846 1.00 0.00 H new ATOM 0 HA HIS A 9 15.931 21.564 -8.518 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.148 20.019 -8.528 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.553 19.395 -6.941 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.648 19.554 -7.583 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.835 22.846 -6.042 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.125 21.626 -7.442 1.00 0.00 H new ATOM 113 N LEU A 10 16.404 21.430 -5.289 1.00 0.00 N ATOM 114 CA LEU A 10 16.469 22.294 -4.058 1.00 0.00 C ATOM 115 C LEU A 10 17.879 22.815 -3.657 1.00 0.00 C ATOM 116 O LEU A 10 18.050 24.001 -3.372 1.00 0.00 O ATOM 117 CB LEU A 10 15.678 21.634 -2.897 1.00 0.00 C ATOM 118 CG LEU A 10 14.144 21.551 -3.108 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.494 20.685 -2.026 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.455 22.933 -3.117 1.00 0.00 C ATOM 0 H LEU A 10 16.519 20.434 -5.101 1.00 0.00 H new ATOM 0 HA LEU A 10 15.972 23.228 -4.322 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.063 20.626 -2.743 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.873 22.193 -1.982 1.00 0.00 H new ATOM 0 HG LEU A 10 14.005 21.101 -4.091 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.418 20.641 -2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.910 19.678 -2.067 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.691 21.119 -1.046 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.383 22.804 -3.269 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.629 23.433 -2.164 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.866 23.539 -3.925 1.00 0.00 H new ATOM 132 N GLU A 11 18.899 21.965 -3.780 1.00 0.00 N ATOM 133 CA GLU A 11 20.306 22.361 -4.001 1.00 0.00 C ATOM 134 C GLU A 11 20.630 23.571 -4.940 1.00 0.00 C ATOM 135 O GLU A 11 21.568 24.332 -4.694 1.00 0.00 O ATOM 136 CB GLU A 11 20.898 21.046 -4.564 1.00 0.00 C ATOM 137 CG GLU A 11 21.265 19.933 -3.550 1.00 0.00 C ATOM 138 CD GLU A 11 21.750 18.620 -4.172 1.00 0.00 C ATOM 139 OE1 GLU A 11 21.709 18.369 -5.374 1.00 0.00 O ATOM 140 OE2 GLU A 11 22.213 17.754 -3.228 1.00 0.00 O ATOM 0 H GLU A 11 18.775 20.954 -3.729 1.00 0.00 H new ATOM 0 HA GLU A 11 20.720 22.754 -3.072 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.182 20.632 -5.273 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.796 21.296 -5.128 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.042 20.311 -2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 11 20.392 19.723 -2.933 1.00 0.00 H new ATOM 148 N HIS A 12 19.881 23.705 -6.039 1.00 0.00 N ATOM 149 CA HIS A 12 19.904 24.915 -6.883 1.00 0.00 C ATOM 150 C HIS A 12 18.435 25.270 -7.235 1.00 0.00 C ATOM 151 O HIS A 12 17.937 24.935 -8.308 1.00 0.00 O ATOM 152 CB HIS A 12 20.801 24.640 -8.106 1.00 0.00 C ATOM 153 CG HIS A 12 22.305 24.561 -7.838 1.00 0.00 C ATOM 154 ND1 HIS A 12 22.988 23.363 -7.720 1.00 0.00 N ATOM 155 CD2 HIS A 12 23.141 25.632 -7.464 1.00 0.00 C ATOM 156 CE1 HIS A 12 24.190 23.798 -7.221 1.00 0.00 C ATOM 157 NE2 HIS A 12 24.389 25.148 -7.075 1.00 0.00 N ATOM 0 H HIS A 12 19.242 22.983 -6.372 1.00 0.00 H new ATOM 0 HA HIS A 12 20.332 25.781 -6.379 1.00 0.00 H new ATOM 0 HB2 HIS A 12 20.484 23.700 -8.559 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.625 25.424 -8.843 1.00 0.00 H new ATOM 0 HD2 HIS A 12 22.857 26.674 -7.477 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.962 23.094 -6.949 1.00 0.00 H new ATOM 0 HE2 HIS A 12 25.219 25.656 -6.768 1.00 0.00 H new ATOM 166 N SER A 13 17.723 25.904 -6.292 1.00 0.00 N ATOM 167 CA SER A 13 16.284 26.242 -6.453 1.00 0.00 C ATOM 168 C SER A 13 15.884 27.393 -7.422 1.00 0.00 C ATOM 169 O SER A 13 14.791 27.391 -7.988 1.00 0.00 O ATOM 170 CB SER A 13 15.618 26.349 -5.064 1.00 0.00 C ATOM 171 OG SER A 13 14.197 26.238 -5.181 1.00 0.00 O ATOM 0 H SER A 13 18.117 26.199 -5.399 1.00 0.00 H new ATOM 0 HA SER A 13 15.878 25.399 -7.012 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.998 25.564 -4.410 1.00 0.00 H new ATOM 0 HB3 SER A 13 15.878 27.301 -4.602 1.00 0.00 H new ATOM 0 HG SER A 13 13.789 26.306 -4.292 1.00 0.00 H new ATOM 177 N ASN A 14 16.846 28.263 -7.701 1.00 0.00 N ATOM 178 CA ASN A 14 16.983 28.941 -9.025 1.00 0.00 C ATOM 179 C ASN A 14 16.874 28.065 -10.323 1.00 0.00 C ATOM 180 O ASN A 14 16.255 28.470 -11.305 1.00 0.00 O ATOM 181 CB ASN A 14 18.314 29.744 -8.991 1.00 0.00 C ATOM 182 CG ASN A 14 19.660 28.989 -8.998 1.00 0.00 C ATOM 183 OD1 ASN A 14 19.897 28.030 -8.268 1.00 0.00 O ATOM 184 ND2 ASN A 14 20.586 29.387 -9.832 1.00 0.00 N ATOM 0 H ASN A 14 17.564 28.532 -7.029 1.00 0.00 H new ATOM 0 HA ASN A 14 16.100 29.571 -9.128 1.00 0.00 H new ATOM 0 HB2 ASN A 14 18.312 30.415 -9.850 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.295 30.369 -8.098 1.00 0.00 H new ATOM 0 HD21 ASN A 14 21.483 28.903 -9.867 1.00 0.00 H new ATOM 0 HD22 ASN A 14 20.411 30.181 -10.448 1.00 0.00 H new ATOM 191 N LEU A 15 17.483 26.875 -10.296 1.00 0.00 N ATOM 192 CA LEU A 15 17.425 25.893 -11.416 1.00 0.00 C ATOM 193 C LEU A 15 16.208 24.898 -11.429 1.00 0.00 C ATOM 194 O LEU A 15 16.036 24.170 -12.411 1.00 0.00 O ATOM 195 CB LEU A 15 18.782 25.143 -11.528 1.00 0.00 C ATOM 196 CG LEU A 15 20.076 25.982 -11.710 1.00 0.00 C ATOM 197 CD1 LEU A 15 21.296 25.054 -11.772 1.00 0.00 C ATOM 198 CD2 LEU A 15 20.057 26.867 -12.968 1.00 0.00 C ATOM 0 H LEU A 15 18.035 26.552 -9.501 1.00 0.00 H new ATOM 0 HA LEU A 15 17.243 26.498 -12.304 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.902 24.538 -10.629 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.712 24.454 -12.369 1.00 0.00 H new ATOM 0 HG LEU A 15 20.135 26.646 -10.847 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.200 25.649 -11.900 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.366 24.482 -10.847 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.190 24.370 -12.614 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.991 27.426 -13.034 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.946 26.240 -13.853 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.221 27.564 -12.910 1.00 0.00 H new ATOM 210 N CYS A 16 15.331 24.873 -10.408 1.00 0.00 N ATOM 211 CA CYS A 16 13.895 24.574 -10.641 1.00 0.00 C ATOM 212 C CYS A 16 13.015 25.822 -10.985 1.00 0.00 C ATOM 213 O CYS A 16 12.259 25.813 -11.950 1.00 0.00 O ATOM 214 CB CYS A 16 13.342 23.815 -9.426 1.00 0.00 C ATOM 215 SG CYS A 16 11.765 23.044 -9.854 1.00 0.00 S ATOM 0 H CYS A 16 15.577 25.051 -9.434 1.00 0.00 H new ATOM 0 HA CYS A 16 13.840 23.954 -11.536 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.054 23.055 -9.105 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.208 24.499 -8.588 1.00 0.00 H new HETATM 220 N NH2 A 17H 13.017 26.902 -10.225 1.00 0.00 N TER 223 NH2 A 17H