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+ 162:sc= 0.771 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 118:sc= 0.686 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 9 HIS : no HD1:sc= -0.24 X(o=-0.24,f=-0.46) USER MOD Single : A 12 HIS : no HE2:sc= 0.107 K(o=0.11,f=-0.47) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0254 X(o=-0.025,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.125 14.252 -15.458 1.00 0.00 N ATOM 2 CA GLY A 1 16.262 15.209 -15.262 1.00 0.00 C ATOM 3 C GLY A 1 16.622 15.505 -13.778 1.00 0.00 C ATOM 4 O GLY A 1 16.166 14.797 -12.882 1.00 0.00 O ATOM 0 H1 GLY A 1 14.757 14.343 -16.427 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.460 13.279 -15.305 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.368 14.469 -14.779 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.144 14.809 -15.762 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.015 16.149 -15.755 1.00 0.00 H new ATOM 10 N CYS A 2 17.438 16.538 -13.504 1.00 0.00 N ATOM 11 CA CYS A 2 17.899 16.852 -12.116 1.00 0.00 C ATOM 12 C CYS A 2 16.960 17.854 -11.333 1.00 0.00 C ATOM 13 O CYS A 2 16.477 17.534 -10.248 1.00 0.00 O ATOM 14 CB CYS A 2 19.390 17.207 -12.260 1.00 0.00 C ATOM 15 SG CYS A 2 20.415 16.550 -10.917 1.00 0.00 S ATOM 0 H CYS A 2 17.798 17.175 -14.215 1.00 0.00 H new ATOM 0 HA CYS A 2 17.813 16.005 -11.435 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.758 16.822 -13.211 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.497 18.291 -12.293 1.00 0.00 H new ATOM 20 N CYS A 3 16.604 19.014 -11.926 1.00 0.00 N ATOM 21 CA CYS A 3 15.375 19.812 -11.590 1.00 0.00 C ATOM 22 C CYS A 3 14.003 19.079 -11.347 1.00 0.00 C ATOM 23 O CYS A 3 13.242 19.472 -10.461 1.00 0.00 O ATOM 24 CB CYS A 3 15.240 20.755 -12.808 1.00 0.00 C ATOM 25 SG CYS A 3 16.366 22.172 -12.739 1.00 0.00 S ATOM 0 H CYS A 3 17.163 19.441 -12.665 1.00 0.00 H new ATOM 0 HA CYS A 3 15.537 20.255 -10.607 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.432 20.190 -13.720 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.214 21.117 -12.868 1.00 0.00 H new ATOM 30 N SER A 4 13.684 18.045 -12.134 1.00 0.00 N ATOM 31 CA SER A 4 12.521 17.150 -11.910 1.00 0.00 C ATOM 32 C SER A 4 12.515 16.220 -10.642 1.00 0.00 C ATOM 33 O SER A 4 11.521 15.543 -10.384 1.00 0.00 O ATOM 34 CB SER A 4 12.449 16.342 -13.223 1.00 0.00 C ATOM 35 OG SER A 4 13.464 15.341 -13.336 1.00 0.00 O ATOM 0 H SER A 4 14.229 17.795 -12.959 1.00 0.00 H new ATOM 0 HA SER A 4 11.648 17.760 -11.677 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.471 15.866 -13.293 1.00 0.00 H new ATOM 0 HB3 SER A 4 12.531 17.027 -14.067 1.00 0.00 H new ATOM 0 HG SER A 4 13.046 14.456 -13.388 1.00 0.00 H new ATOM 41 N ASN A 5 13.587 16.223 -9.839 1.00 0.00 N ATOM 42 CA ASN A 5 13.626 15.552 -8.520 1.00 0.00 C ATOM 43 C ASN A 5 13.108 16.479 -7.352 1.00 0.00 C ATOM 44 O ASN A 5 13.045 17.703 -7.517 1.00 0.00 O ATOM 45 CB ASN A 5 15.132 15.263 -8.259 1.00 0.00 C ATOM 46 CG ASN A 5 15.818 14.138 -9.015 1.00 0.00 C ATOM 47 OD1 ASN A 5 15.444 13.703 -10.095 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.853 13.619 -8.411 1.00 0.00 N ATOM 0 H ASN A 5 14.460 16.692 -10.082 1.00 0.00 H new ATOM 0 HA ASN A 5 12.990 14.667 -8.537 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.682 16.180 -8.468 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.246 15.059 -7.194 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.358 12.843 -8.840 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.157 13.989 -7.510 1.00 0.00 H new ATOM 55 N PRO A 6 12.860 15.981 -6.106 1.00 0.00 N ATOM 56 CA PRO A 6 12.911 16.842 -4.885 1.00 0.00 C ATOM 57 C PRO A 6 14.262 17.591 -4.624 1.00 0.00 C ATOM 58 O PRO A 6 14.346 18.817 -4.600 1.00 0.00 O ATOM 59 CB PRO A 6 12.479 15.843 -3.801 1.00 0.00 C ATOM 60 CG PRO A 6 13.016 14.499 -4.302 1.00 0.00 C ATOM 61 CD PRO A 6 12.706 14.540 -5.798 1.00 0.00 C ATOM 0 HA PRO A 6 12.269 17.720 -4.950 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.898 16.103 -2.829 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.395 15.822 -3.686 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.085 14.396 -4.114 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.524 13.660 -3.811 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.396 13.924 -6.375 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.700 14.182 -6.016 1.00 0.00 H new ATOM 69 N VAL A 7 15.323 16.811 -4.475 1.00 0.00 N ATOM 70 CA VAL A 7 16.608 17.250 -3.861 1.00 0.00 C ATOM 71 C VAL A 7 17.567 17.920 -4.877 1.00 0.00 C ATOM 72 O VAL A 7 18.063 19.021 -4.627 1.00 0.00 O ATOM 73 CB VAL A 7 17.184 15.982 -3.128 1.00 0.00 C ATOM 74 CG1 VAL A 7 18.653 16.106 -2.653 1.00 0.00 C ATOM 75 CG2 VAL A 7 16.372 15.579 -1.870 1.00 0.00 C ATOM 0 H VAL A 7 15.335 15.836 -4.776 1.00 0.00 H new ATOM 0 HA VAL A 7 16.461 18.052 -3.138 1.00 0.00 H new ATOM 0 HB VAL A 7 17.113 15.229 -3.913 1.00 0.00 H new ATOM 0 HG11 VAL A 7 18.955 15.182 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.299 16.288 -3.512 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.740 16.936 -1.952 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.823 14.698 -1.413 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.377 16.402 -1.155 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.345 15.354 -2.157 1.00 0.00 H new ATOM 85 N CYS A 8 17.804 17.290 -6.039 1.00 0.00 N ATOM 86 CA CYS A 8 18.587 17.917 -7.135 1.00 0.00 C ATOM 87 C CYS A 8 18.062 19.181 -7.879 1.00 0.00 C ATOM 88 O CYS A 8 18.794 19.958 -8.496 1.00 0.00 O ATOM 89 CB CYS A 8 19.138 16.835 -8.078 1.00 0.00 C ATOM 90 SG CYS A 8 20.308 17.598 -9.223 1.00 0.00 S ATOM 0 H CYS A 8 17.469 16.350 -6.251 1.00 0.00 H new ATOM 0 HA CYS A 8 19.383 18.412 -6.579 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.630 16.050 -7.504 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.324 16.365 -8.629 1.00 0.00 H new ATOM 95 N HIS A 9 16.797 19.450 -7.654 1.00 0.00 N ATOM 96 CA HIS A 9 16.153 20.767 -7.851 1.00 0.00 C ATOM 97 C HIS A 9 16.658 21.847 -6.851 1.00 0.00 C ATOM 98 O HIS A 9 16.904 22.999 -7.184 1.00 0.00 O ATOM 99 CB HIS A 9 14.650 20.448 -7.763 1.00 0.00 C ATOM 100 CG HIS A 9 13.383 21.243 -7.511 1.00 0.00 C ATOM 101 ND1 HIS A 9 12.195 20.898 -8.121 1.00 0.00 N ATOM 102 CD2 HIS A 9 13.419 22.594 -7.323 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.636 22.135 -8.324 1.00 0.00 C ATOM 104 NE2 HIS A 9 12.284 23.225 -7.813 1.00 0.00 N ATOM 0 H HIS A 9 16.146 18.742 -7.315 1.00 0.00 H new ATOM 0 HA HIS A 9 16.401 21.230 -8.806 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.447 19.962 -8.717 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.609 19.674 -6.996 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.238 23.113 -6.847 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.711 22.244 -8.871 1.00 0.00 H new ATOM 0 HE2 HIS A 9 12.014 24.208 -7.797 1.00 0.00 H new ATOM 113 N LEU A 10 16.627 21.420 -5.603 1.00 0.00 N ATOM 114 CA LEU A 10 16.595 22.317 -4.396 1.00 0.00 C ATOM 115 C LEU A 10 17.943 22.748 -3.740 1.00 0.00 C ATOM 116 O LEU A 10 18.033 23.823 -3.150 1.00 0.00 O ATOM 117 CB LEU A 10 15.516 21.838 -3.389 1.00 0.00 C ATOM 118 CG LEU A 10 14.041 21.975 -3.858 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.087 21.336 -2.847 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.594 23.429 -4.107 1.00 0.00 C ATOM 0 H LEU A 10 16.622 20.428 -5.364 1.00 0.00 H new ATOM 0 HA LEU A 10 16.303 23.284 -4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.706 20.791 -3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.636 22.400 -2.463 1.00 0.00 H new ATOM 0 HG LEU A 10 13.998 21.453 -4.814 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.060 21.444 -3.197 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.325 20.277 -2.741 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.195 21.830 -1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.553 23.439 -4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.693 24.003 -3.186 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.220 23.875 -4.880 1.00 0.00 H new ATOM 132 N GLU A 11 19.030 22.016 -3.980 1.00 0.00 N ATOM 133 CA GLU A 11 20.388 22.583 -4.144 1.00 0.00 C ATOM 134 C GLU A 11 20.604 23.880 -4.977 1.00 0.00 C ATOM 135 O GLU A 11 21.453 24.729 -4.709 1.00 0.00 O ATOM 136 CB GLU A 11 21.133 21.382 -4.740 1.00 0.00 C ATOM 137 CG GLU A 11 20.842 20.879 -6.152 1.00 0.00 C ATOM 138 CD GLU A 11 21.906 19.994 -6.792 1.00 0.00 C ATOM 139 OE1 GLU A 11 22.678 20.395 -7.658 1.00 0.00 O ATOM 140 OE2 GLU A 11 21.904 18.730 -6.296 1.00 0.00 O ATOM 0 H GLU A 11 19.003 21.000 -4.069 1.00 0.00 H new ATOM 0 HA GLU A 11 20.733 22.975 -3.187 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.196 21.619 -4.702 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.969 20.542 -4.065 1.00 0.00 H new ATOM 0 HG2 GLU A 11 19.904 20.323 -6.130 1.00 0.00 H new ATOM 0 HG3 GLU A 11 20.685 21.744 -6.797 1.00 0.00 H new ATOM 148 N HIS A 12 19.830 23.933 -6.051 1.00 0.00 N ATOM 149 CA HIS A 12 19.793 25.084 -6.983 1.00 0.00 C ATOM 150 C HIS A 12 18.341 25.604 -7.183 1.00 0.00 C ATOM 151 O HIS A 12 17.769 25.550 -8.271 1.00 0.00 O ATOM 152 CB HIS A 12 20.550 24.711 -8.277 1.00 0.00 C ATOM 153 CG HIS A 12 22.072 24.549 -8.146 1.00 0.00 C ATOM 154 ND1 HIS A 12 22.710 23.323 -8.216 1.00 0.00 N ATOM 155 CD2 HIS A 12 22.998 25.539 -7.743 1.00 0.00 C ATOM 156 CE1 HIS A 12 23.971 23.649 -7.790 1.00 0.00 C ATOM 157 NE2 HIS A 12 24.247 24.965 -7.520 1.00 0.00 N ATOM 0 H HIS A 12 19.198 23.177 -6.315 1.00 0.00 H new ATOM 0 HA HIS A 12 20.318 25.941 -6.561 1.00 0.00 H new ATOM 0 HB2 HIS A 12 20.137 23.777 -8.659 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.350 25.478 -9.025 1.00 0.00 H new ATOM 0 HD1 HIS A 12 22.340 22.418 -8.507 1.00 0.00 H new ATOM 0 HD2 HIS A 12 22.770 26.588 -7.625 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.729 22.889 -7.670 1.00 0.00 H new ATOM 166 N SER A 13 17.740 26.070 -6.084 1.00 0.00 N ATOM 167 CA SER A 13 16.270 26.177 -5.937 1.00 0.00 C ATOM 168 C SER A 13 15.509 27.232 -6.765 1.00 0.00 C ATOM 169 O SER A 13 14.557 26.928 -7.482 1.00 0.00 O ATOM 170 CB SER A 13 15.911 26.254 -4.427 1.00 0.00 C ATOM 171 OG SER A 13 16.462 27.427 -3.817 1.00 0.00 O ATOM 0 H SER A 13 18.255 26.387 -5.263 1.00 0.00 H new ATOM 0 HA SER A 13 15.900 25.263 -6.401 1.00 0.00 H new ATOM 0 HB2 SER A 13 14.827 26.256 -4.309 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.286 25.367 -3.917 1.00 0.00 H new ATOM 0 HG SER A 13 16.218 27.448 -2.868 1.00 0.00 H new ATOM 177 N ASN A 14 16.058 28.429 -6.710 1.00 0.00 N ATOM 178 CA ASN A 14 15.841 29.503 -7.728 1.00 0.00 C ATOM 179 C ASN A 14 16.029 29.089 -9.228 1.00 0.00 C ATOM 180 O ASN A 14 15.333 29.594 -10.106 1.00 0.00 O ATOM 181 CB ASN A 14 16.759 30.722 -7.420 1.00 0.00 C ATOM 182 CG ASN A 14 16.656 31.342 -6.024 1.00 0.00 C ATOM 183 OD1 ASN A 14 15.592 31.699 -5.541 1.00 0.00 O ATOM 184 ND2 ASN A 14 17.757 31.486 -5.333 1.00 0.00 N ATOM 0 H ASN A 14 16.682 28.713 -5.955 1.00 0.00 H new ATOM 0 HA ASN A 14 14.784 29.749 -7.631 1.00 0.00 H new ATOM 0 HB2 ASN A 14 17.793 30.414 -7.577 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.543 31.500 -8.152 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.723 31.894 -4.399 1.00 0.00 H new ATOM 0 HD22 ASN A 14 18.650 31.191 -5.728 1.00 0.00 H new ATOM 191 N LEU A 15 16.973 28.176 -9.508 1.00 0.00 N ATOM 192 CA LEU A 15 17.317 27.750 -10.888 1.00 0.00 C ATOM 193 C LEU A 15 16.441 26.583 -11.474 1.00 0.00 C ATOM 194 O LEU A 15 16.268 26.480 -12.689 1.00 0.00 O ATOM 195 CB LEU A 15 18.848 27.469 -10.907 1.00 0.00 C ATOM 196 CG LEU A 15 19.771 28.613 -10.375 1.00 0.00 C ATOM 197 CD1 LEU A 15 20.170 28.506 -8.888 1.00 0.00 C ATOM 198 CD2 LEU A 15 21.044 28.737 -11.214 1.00 0.00 C ATOM 0 H LEU A 15 17.524 27.708 -8.788 1.00 0.00 H new ATOM 0 HA LEU A 15 17.070 28.556 -11.579 1.00 0.00 H new ATOM 0 HB2 LEU A 15 19.038 26.573 -10.316 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.141 27.242 -11.932 1.00 0.00 H new ATOM 0 HG LEU A 15 19.151 29.505 -10.468 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.810 29.347 -8.621 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.273 28.521 -8.269 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.709 27.573 -8.722 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.664 29.541 -10.818 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.598 27.799 -11.175 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.778 28.959 -12.248 1.00 0.00 H new ATOM 210 N CYS A 16 15.890 25.713 -10.614 1.00 0.00 N ATOM 211 CA CYS A 16 14.827 24.744 -10.972 1.00 0.00 C ATOM 212 C CYS A 16 13.345 25.158 -10.666 1.00 0.00 C ATOM 213 O CYS A 16 12.414 24.661 -11.292 1.00 0.00 O ATOM 214 CB CYS A 16 15.199 23.478 -10.188 1.00 0.00 C ATOM 215 SG CYS A 16 16.698 22.717 -10.841 1.00 0.00 S ATOM 0 H CYS A 16 16.170 25.657 -9.635 1.00 0.00 H new ATOM 0 HA CYS A 16 14.810 24.638 -12.057 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.344 23.728 -9.137 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.377 22.764 -10.235 1.00 0.00 H new HETATM 220 N NH2 A 17H 13.008 25.950 -9.665 1.00 0.00 N TER 223 NH2 A 17H