USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 Set 1.1: A 5 ASN : amide:sc= -0.692 K(o=-2.4,f=-3.7) USER MOD Set 1.2: A 8 CYS SG : rot 180:sc= -1.69 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HE2:sc= 0.189 K(o=0.19,f=-2.1!) 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) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 13.539 20.634 -11.987 1.00 0.00 N ATOM 21 CA CYS A 3 12.379 20.624 -11.063 1.00 0.00 C ATOM 22 C CYS A 3 11.834 19.220 -10.613 1.00 0.00 C ATOM 23 O CYS A 3 11.402 19.067 -9.471 1.00 0.00 O ATOM 24 CB CYS A 3 11.278 21.375 -11.838 1.00 0.00 C ATOM 25 SG CYS A 3 11.556 23.161 -11.884 1.00 0.00 S ATOM 0 HA CYS A 3 12.692 21.073 -10.120 1.00 0.00 H new ATOM 0 HB2 CYS A 3 11.231 20.992 -12.857 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.311 21.173 -11.376 1.00 0.00 H new ATOM 30 N SER A 4 11.798 18.233 -11.513 1.00 0.00 N ATOM 31 CA SER A 4 11.212 16.880 -11.284 1.00 0.00 C ATOM 32 C SER A 4 11.900 15.953 -10.226 1.00 0.00 C ATOM 33 O SER A 4 11.291 15.001 -9.737 1.00 0.00 O ATOM 34 CB SER A 4 11.102 16.202 -12.653 1.00 0.00 C ATOM 35 OG SER A 4 10.313 16.945 -13.588 1.00 0.00 O ATOM 0 H SER A 4 12.183 18.341 -12.451 1.00 0.00 H new ATOM 0 HA SER A 4 10.244 17.043 -10.811 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.102 16.061 -13.063 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.666 15.211 -12.527 1.00 0.00 H new ATOM 0 HG SER A 4 10.280 16.465 -14.442 1.00 0.00 H new ATOM 41 N ASN A 5 13.126 16.294 -9.806 1.00 0.00 N ATOM 42 CA ASN A 5 13.766 15.691 -8.624 1.00 0.00 C ATOM 43 C ASN A 5 13.379 16.460 -7.309 1.00 0.00 C ATOM 44 O ASN A 5 13.321 17.696 -7.339 1.00 0.00 O ATOM 45 CB ASN A 5 15.296 15.867 -8.797 1.00 0.00 C ATOM 46 CG ASN A 5 15.978 15.043 -9.867 1.00 0.00 C ATOM 47 OD1 ASN A 5 16.076 15.412 -11.030 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.554 13.958 -9.443 1.00 0.00 N ATOM 0 H ASN A 5 13.703 16.994 -10.273 1.00 0.00 H new ATOM 0 HA ASN A 5 13.451 14.651 -8.545 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.492 16.919 -9.007 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.771 15.638 -7.843 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.106 13.389 -10.085 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.455 13.675 -8.468 1.00 0.00 H new ATOM 55 N PRO A 6 13.248 15.824 -6.111 1.00 0.00 N ATOM 56 CA PRO A 6 13.315 16.565 -4.810 1.00 0.00 C ATOM 57 C PRO A 6 14.632 17.365 -4.542 1.00 0.00 C ATOM 58 O PRO A 6 14.643 18.566 -4.276 1.00 0.00 O ATOM 59 CB PRO A 6 13.030 15.433 -3.802 1.00 0.00 C ATOM 60 CG PRO A 6 13.620 14.193 -4.479 1.00 0.00 C ATOM 61 CD PRO A 6 13.228 14.352 -5.944 1.00 0.00 C ATOM 0 HA PRO A 6 12.608 17.393 -4.760 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.501 15.626 -2.838 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.962 15.319 -3.618 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.702 14.149 -4.358 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.214 13.275 -4.054 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.933 13.856 -6.611 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.244 13.931 -6.151 1.00 0.00 H new ATOM 69 N VAL A 7 15.742 16.658 -4.688 1.00 0.00 N ATOM 70 CA VAL A 7 17.093 17.079 -4.256 1.00 0.00 C ATOM 71 C VAL A 7 17.730 18.083 -5.231 1.00 0.00 C ATOM 72 O VAL A 7 18.088 19.193 -4.834 1.00 0.00 O ATOM 73 CB VAL A 7 17.886 15.728 -4.112 1.00 0.00 C ATOM 74 CG1 VAL A 7 19.409 15.878 -3.946 1.00 0.00 C ATOM 75 CG2 VAL A 7 17.422 14.872 -2.921 1.00 0.00 C ATOM 0 H VAL A 7 15.741 15.737 -5.126 1.00 0.00 H new ATOM 0 HA VAL A 7 17.087 17.631 -3.316 1.00 0.00 H new ATOM 0 HB VAL A 7 17.665 15.246 -5.064 1.00 0.00 H new ATOM 0 HG11 VAL A 7 19.864 14.892 -3.855 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.821 16.389 -4.816 1.00 0.00 H new ATOM 0 HG13 VAL A 7 19.622 16.460 -3.049 1.00 0.00 H new ATOM 0 HG21 VAL A 7 18.010 13.955 -2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 7 17.558 15.432 -1.996 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.368 14.622 -3.042 1.00 0.00 H new ATOM 85 N CYS A 8 17.876 17.700 -6.509 1.00 0.00 N ATOM 86 CA CYS A 8 18.484 18.600 -7.528 1.00 0.00 C ATOM 87 C CYS A 8 17.786 19.937 -7.876 1.00 0.00 C ATOM 88 O CYS A 8 18.420 20.950 -8.184 1.00 0.00 O ATOM 89 CB CYS A 8 19.013 17.847 -8.772 1.00 0.00 C ATOM 90 SG CYS A 8 17.768 17.790 -10.095 1.00 0.00 S ATOM 0 H CYS A 8 17.589 16.789 -6.868 1.00 0.00 H new ATOM 0 HA CYS A 8 19.336 18.974 -6.960 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.914 18.338 -9.140 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.295 16.832 -8.492 1.00 0.00 H new ATOM 0 HG CYS A 8 18.252 17.152 -11.119 1.00 0.00 H new ATOM 95 N HIS A 9 16.477 19.926 -7.681 1.00 0.00 N ATOM 96 CA HIS A 9 15.651 21.129 -7.532 1.00 0.00 C ATOM 97 C HIS A 9 16.063 22.015 -6.330 1.00 0.00 C ATOM 98 O HIS A 9 16.098 23.228 -6.459 1.00 0.00 O ATOM 99 CB HIS A 9 14.198 20.586 -7.494 1.00 0.00 C ATOM 100 CG HIS A 9 12.943 21.249 -6.940 1.00 0.00 C ATOM 101 ND1 HIS A 9 11.711 20.824 -7.379 1.00 0.00 N ATOM 102 CD2 HIS A 9 12.831 22.562 -6.502 1.00 0.00 C ATOM 103 CE1 HIS A 9 10.992 21.982 -7.327 1.00 0.00 C ATOM 104 NE2 HIS A 9 11.553 23.063 -6.710 1.00 0.00 N ATOM 0 H HIS A 9 15.939 19.061 -7.619 1.00 0.00 H new ATOM 0 HA HIS A 9 15.777 21.833 -8.355 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.958 20.357 -8.532 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.269 19.635 -6.966 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.414 19.892 -7.667 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.638 23.124 -6.055 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.005 22.042 -7.762 1.00 0.00 H new ATOM 113 N LEU A 10 16.266 21.423 -5.162 1.00 0.00 N ATOM 114 CA LEU A 10 16.336 22.200 -3.872 1.00 0.00 C ATOM 115 C LEU A 10 17.740 22.697 -3.410 1.00 0.00 C ATOM 116 O LEU A 10 17.901 23.851 -3.008 1.00 0.00 O ATOM 117 CB LEU A 10 15.445 21.515 -2.803 1.00 0.00 C ATOM 118 CG LEU A 10 13.921 21.539 -3.121 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.144 20.672 -2.128 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.306 22.955 -3.130 1.00 0.00 C ATOM 0 H LEU A 10 16.388 20.416 -5.051 1.00 0.00 H new ATOM 0 HA LEU A 10 15.906 23.182 -4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.764 20.479 -2.692 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.611 22.004 -1.843 1.00 0.00 H new ATOM 0 HG LEU A 10 13.834 21.139 -4.131 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.082 20.704 -2.370 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.499 19.643 -2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.297 21.050 -1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.242 22.888 -3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.438 23.415 -2.151 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.803 23.563 -3.887 1.00 0.00 H new ATOM 132 N GLU A 11 18.774 21.884 -3.619 1.00 0.00 N ATOM 133 CA GLU A 11 20.172 22.330 -3.801 1.00 0.00 C ATOM 134 C GLU A 11 20.470 23.502 -4.793 1.00 0.00 C ATOM 135 O GLU A 11 21.407 24.281 -4.611 1.00 0.00 O ATOM 136 CB GLU A 11 20.839 21.016 -4.293 1.00 0.00 C ATOM 137 CG GLU A 11 21.326 20.027 -3.212 1.00 0.00 C ATOM 138 CD GLU A 11 22.604 20.452 -2.487 1.00 0.00 C ATOM 139 OE1 GLU A 11 23.633 20.783 -3.070 1.00 0.00 O ATOM 140 OE2 GLU A 11 22.472 20.422 -1.136 1.00 0.00 O ATOM 0 H GLU A 11 18.670 20.871 -3.669 1.00 0.00 H new ATOM 0 HA GLU A 11 20.536 22.775 -2.875 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.127 20.494 -4.933 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.692 21.283 -4.917 1.00 0.00 H new ATOM 0 HG2 GLU A 11 20.533 19.895 -2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 11 21.494 19.055 -3.677 1.00 0.00 H new ATOM 148 N HIS A 12 19.735 23.535 -5.906 1.00 0.00 N ATOM 149 CA HIS A 12 19.922 24.514 -6.991 1.00 0.00 C ATOM 150 C HIS A 12 18.521 25.072 -7.409 1.00 0.00 C ATOM 151 O HIS A 12 17.989 24.766 -8.472 1.00 0.00 O ATOM 152 CB HIS A 12 20.755 23.800 -8.086 1.00 0.00 C ATOM 153 CG HIS A 12 22.215 23.450 -7.743 1.00 0.00 C ATOM 154 ND1 HIS A 12 22.673 22.147 -7.631 1.00 0.00 N ATOM 155 CD2 HIS A 12 23.219 24.344 -7.309 1.00 0.00 C ATOM 156 CE1 HIS A 12 23.923 22.348 -7.094 1.00 0.00 C ATOM 157 NE2 HIS A 12 24.346 23.637 -6.897 1.00 0.00 N ATOM 0 H HIS A 12 18.980 22.874 -6.087 1.00 0.00 H new ATOM 0 HA HIS A 12 20.485 25.406 -6.716 1.00 0.00 H new ATOM 0 HB2 HIS A 12 20.240 22.877 -8.354 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.759 24.432 -8.974 1.00 0.00 H new ATOM 0 HD2 HIS A 12 23.126 25.420 -7.298 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.555 21.512 -6.834 1.00 0.00 H new ATOM 0 HE2 HIS A 12 25.239 23.983 -6.546 1.00 0.00 H new ATOM 166 N SER A 13 17.921 25.863 -6.509 1.00 0.00 N ATOM 167 CA SER A 13 16.491 26.279 -6.562 1.00 0.00 C ATOM 168 C SER A 13 16.009 27.341 -7.576 1.00 0.00 C ATOM 169 O SER A 13 14.955 27.195 -8.200 1.00 0.00 O ATOM 170 CB SER A 13 16.013 26.552 -5.115 1.00 0.00 C ATOM 171 OG SER A 13 16.675 27.694 -4.563 1.00 0.00 O ATOM 0 H SER A 13 18.416 26.245 -5.703 1.00 0.00 H new ATOM 0 HA SER A 13 15.995 25.424 -7.022 1.00 0.00 H new ATOM 0 HB2 SER A 13 14.935 26.714 -5.109 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.208 25.678 -4.493 1.00 0.00 H new ATOM 0 HG SER A 13 16.355 27.847 -3.649 1.00 0.00 H new ATOM 177 N ASN A 14 16.887 28.295 -7.830 1.00 0.00 N ATOM 178 CA ASN A 14 16.931 29.039 -9.130 1.00 0.00 C ATOM 179 C ASN A 14 16.988 28.153 -10.428 1.00 0.00 C ATOM 180 O ASN A 14 16.420 28.498 -11.464 1.00 0.00 O ATOM 181 CB ASN A 14 18.123 30.038 -9.133 1.00 0.00 C ATOM 182 CG ASN A 14 18.129 31.105 -8.037 1.00 0.00 C ATOM 183 OD1 ASN A 14 17.144 31.781 -7.777 1.00 0.00 O ATOM 184 ND2 ASN A 14 19.237 31.299 -7.371 1.00 0.00 N ATOM 0 H ASN A 14 17.597 28.594 -7.161 1.00 0.00 H new ATOM 0 HA ASN A 14 15.973 29.556 -9.180 1.00 0.00 H new ATOM 0 HB2 ASN A 14 19.047 29.465 -9.055 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.141 30.543 -10.099 1.00 0.00 H new ATOM 0 HD21 ASN A 14 19.275 32.010 -6.641 1.00 0.00 H new ATOM 0 HD22 ASN A 14 20.063 30.739 -7.582 1.00 0.00 H new ATOM 191 N LEU A 15 17.672 27.002 -10.353 1.00 0.00 N ATOM 192 CA LEU A 15 17.873 26.068 -11.480 1.00 0.00 C ATOM 193 C LEU A 15 16.774 24.953 -11.639 1.00 0.00 C ATOM 194 O LEU A 15 16.617 24.441 -12.747 1.00 0.00 O ATOM 195 CB LEU A 15 19.339 25.555 -11.398 1.00 0.00 C ATOM 196 CG LEU A 15 20.437 26.670 -11.332 1.00 0.00 C ATOM 197 CD1 LEU A 15 20.934 27.055 -9.923 1.00 0.00 C ATOM 198 CD2 LEU A 15 21.647 26.316 -12.197 1.00 0.00 C ATOM 0 H LEU A 15 18.112 26.684 -9.490 1.00 0.00 H new ATOM 0 HA LEU A 15 17.731 26.602 -12.419 1.00 0.00 H new ATOM 0 HB2 LEU A 15 19.436 24.921 -10.517 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.535 24.926 -12.266 1.00 0.00 H new ATOM 0 HG LEU A 15 19.916 27.546 -11.718 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.691 27.835 -10.005 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.097 27.423 -9.330 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.366 26.180 -9.438 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.389 27.111 -12.128 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.084 25.381 -11.847 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.332 26.203 -13.234 1.00 0.00 H new ATOM 210 N CYS A 16 15.902 24.687 -10.637 1.00 0.00 N ATOM 211 CA CYS A 16 14.447 24.472 -10.924 1.00 0.00 C ATOM 212 C CYS A 16 13.798 25.765 -11.533 1.00 0.00 C ATOM 213 O CYS A 16 13.518 25.816 -12.729 1.00 0.00 O ATOM 214 CB CYS A 16 13.661 23.955 -9.687 1.00 0.00 C ATOM 215 SG CYS A 16 11.886 23.916 -10.051 1.00 0.00 S ATOM 0 H CYS A 16 16.159 24.616 -9.653 1.00 0.00 H new ATOM 0 HA CYS A 16 14.383 23.681 -11.671 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.007 22.957 -9.417 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.851 24.601 -8.830 1.00 0.00 H new