USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 Single : A 7 HIS : no HE2:sc= -0.698! C(o=-0.7!,f=-6.9!) USER MOD Single : A 10 ASN : amide:sc= -0.0459 X(o=-0.046,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 142:sc= -0.0675 (180deg=-0.688) USER MOD Single : A 18 HIS : no HD1:sc= -0.501 X(o=-0.5,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -8.085 0.401 3.812 1.00 0.00 N ATOM 54 CA LEU A 4 -7.275 -0.812 3.715 1.00 0.00 C ATOM 55 C LEU A 4 -6.901 -1.094 2.262 1.00 0.00 C ATOM 56 O LEU A 4 -5.857 -1.684 1.982 1.00 0.00 O ATOM 57 CB LEU A 4 -8.049 -2.004 4.289 1.00 0.00 C ATOM 58 CG LEU A 4 -7.071 -3.123 4.677 1.00 0.00 C ATOM 59 CD1 LEU A 4 -6.559 -2.894 6.103 1.00 0.00 C ATOM 60 CD2 LEU A 4 -7.788 -4.475 4.611 1.00 0.00 C ATOM 0 HA LEU A 4 -6.360 -0.663 4.289 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.622 -1.691 5.162 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.764 -2.373 3.554 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.230 -3.118 3.984 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.866 -3.691 6.373 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.046 -1.934 6.156 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.400 -2.895 6.796 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.094 -5.269 4.886 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.631 -4.474 5.302 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.150 -4.646 3.597 1.00 0.00 H new ATOM 72 N ILE A 5 -7.764 -0.673 1.340 1.00 0.00 N ATOM 73 CA ILE A 5 -7.521 -0.886 -0.078 1.00 0.00 C ATOM 74 C ILE A 5 -6.594 0.178 -0.667 1.00 0.00 C ATOM 75 O ILE A 5 -5.813 -0.104 -1.576 1.00 0.00 O ATOM 76 CB ILE A 5 -8.848 -0.895 -0.842 1.00 0.00 C ATOM 77 CG1 ILE A 5 -9.824 -1.870 -0.171 1.00 0.00 C ATOM 78 CG2 ILE A 5 -8.605 -1.328 -2.290 1.00 0.00 C ATOM 79 CD1 ILE A 5 -9.178 -3.254 -0.037 1.00 0.00 C ATOM 0 H ILE A 5 -8.634 -0.184 1.552 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.027 -1.852 -0.183 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.276 0.108 -0.831 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.106 -1.495 0.813 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.739 -1.943 -0.759 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.551 -1.334 -2.832 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.917 -0.630 -2.768 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.174 -2.329 -2.303 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.879 -3.938 0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.919 -3.632 -1.026 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.276 -3.177 0.570 1.00 0.00 H new ATOM 91 N PRO A 6 -6.669 1.382 -0.176 1.00 0.00 N ATOM 92 CA PRO A 6 -5.831 2.509 -0.661 1.00 0.00 C ATOM 93 C PRO A 6 -4.460 2.534 0.012 1.00 0.00 C ATOM 94 O PRO A 6 -3.565 3.267 -0.408 1.00 0.00 O ATOM 95 CB PRO A 6 -6.658 3.741 -0.288 1.00 0.00 C ATOM 96 CG PRO A 6 -7.471 3.336 0.906 1.00 0.00 C ATOM 97 CD PRO A 6 -7.564 1.802 0.902 1.00 0.00 C ATOM 0 HA PRO A 6 -5.613 2.442 -1.727 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.014 4.589 -0.054 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.300 4.047 -1.114 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.004 3.690 1.825 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.465 3.781 0.862 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.255 1.383 1.860 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.586 1.467 0.723 1.00 0.00 H new ATOM 105 N HIS A 7 -4.305 1.725 1.055 1.00 0.00 N ATOM 106 CA HIS A 7 -3.040 1.657 1.777 1.00 0.00 C ATOM 107 C HIS A 7 -2.087 0.681 1.095 1.00 0.00 C ATOM 108 O HIS A 7 -0.913 0.989 0.885 1.00 0.00 O ATOM 109 CB HIS A 7 -3.285 1.210 3.220 1.00 0.00 C ATOM 110 CG HIS A 7 -1.996 1.278 3.993 1.00 0.00 C ATOM 111 ND1 HIS A 7 -0.773 1.478 3.372 1.00 0.00 N ATOM 112 CD2 HIS A 7 -1.722 1.175 5.334 1.00 0.00 C ATOM 113 CE1 HIS A 7 0.171 1.488 4.329 1.00 0.00 C ATOM 114 NE2 HIS A 7 -0.353 1.308 5.545 1.00 0.00 N ATOM 0 H HIS A 7 -5.035 1.111 1.417 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.589 2.649 1.776 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.035 1.848 3.687 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.677 0.193 3.235 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -0.618 1.596 2.371 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -2.458 1.015 6.108 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.225 1.625 4.138 1.00 0.00 H new ATOM 122 N ALA A 8 -2.598 -0.498 0.754 1.00 0.00 N ATOM 123 CA ALA A 8 -1.783 -1.511 0.097 1.00 0.00 C ATOM 124 C ALA A 8 -1.285 -1.010 -1.251 1.00 0.00 C ATOM 125 O ALA A 8 -0.171 -1.322 -1.671 1.00 0.00 O ATOM 126 CB ALA A 8 -2.596 -2.792 -0.099 1.00 0.00 C ATOM 0 H ALA A 8 -3.566 -0.773 0.921 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.922 -1.722 0.731 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.978 -3.543 -0.591 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.922 -3.168 0.871 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.468 -2.578 -0.717 1.00 0.00 H new ATOM 132 N ILE A 9 -2.121 -0.234 -1.923 1.00 0.00 N ATOM 133 CA ILE A 9 -1.766 0.311 -3.226 1.00 0.00 C ATOM 134 C ILE A 9 -0.615 1.303 -3.095 1.00 0.00 C ATOM 135 O ILE A 9 0.030 1.653 -4.083 1.00 0.00 O ATOM 136 CB ILE A 9 -2.979 1.004 -3.852 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.069 -0.036 -4.128 1.00 0.00 C ATOM 138 CG2 ILE A 9 -2.566 1.669 -5.167 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.365 0.670 -4.533 1.00 0.00 C ATOM 0 H ILE A 9 -3.047 0.033 -1.590 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.449 -0.510 -3.870 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.360 1.761 -3.167 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.748 -0.711 -4.921 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.237 -0.645 -3.240 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.430 2.162 -5.612 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.787 2.406 -4.973 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.186 0.913 -5.854 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.138 -0.073 -4.729 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.689 1.327 -3.726 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.192 1.259 -5.433 1.00 0.00 H new ATOM 151 N ASN A 10 -0.365 1.753 -1.870 1.00 0.00 N ATOM 152 CA ASN A 10 0.712 2.706 -1.619 1.00 0.00 C ATOM 153 C ASN A 10 2.027 1.974 -1.368 1.00 0.00 C ATOM 154 O ASN A 10 3.101 2.478 -1.697 1.00 0.00 O ATOM 155 CB ASN A 10 0.370 3.573 -0.406 1.00 0.00 C ATOM 156 CG ASN A 10 1.301 4.779 -0.347 1.00 0.00 C ATOM 157 OD1 ASN A 10 0.957 5.854 -0.839 1.00 0.00 O ATOM 158 ND2 ASN A 10 2.466 4.666 0.229 1.00 0.00 N ATOM 0 H ASN A 10 -0.889 1.476 -1.040 1.00 0.00 H new ATOM 0 HA ASN A 10 0.823 3.340 -2.499 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.666 3.906 -0.467 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.463 2.987 0.508 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.094 5.469 0.272 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.749 3.775 0.636 1.00 0.00 H new ATOM 165 N ALA A 11 1.934 0.784 -0.782 1.00 0.00 N ATOM 166 CA ALA A 11 3.123 -0.007 -0.490 1.00 0.00 C ATOM 167 C ALA A 11 3.884 -0.323 -1.772 1.00 0.00 C ATOM 168 O ALA A 11 5.072 -0.645 -1.737 1.00 0.00 O ATOM 169 CB ALA A 11 2.727 -1.310 0.206 1.00 0.00 C ATOM 0 H ALA A 11 1.055 0.350 -0.502 1.00 0.00 H new ATOM 0 HA ALA A 11 3.769 0.573 0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.622 -1.895 0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.211 -1.082 1.138 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.066 -1.883 -0.444 1.00 0.00 H new ATOM 175 N VAL A 12 3.192 -0.229 -2.899 1.00 0.00 N ATOM 176 CA VAL A 12 3.809 -0.506 -4.190 1.00 0.00 C ATOM 177 C VAL A 12 4.956 0.458 -4.447 1.00 0.00 C ATOM 178 O VAL A 12 5.719 0.295 -5.398 1.00 0.00 O ATOM 179 CB VAL A 12 2.771 -0.395 -5.309 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.415 -0.768 -6.647 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.610 -1.348 -5.019 1.00 0.00 C ATOM 0 H VAL A 12 2.208 0.036 -2.947 1.00 0.00 H new ATOM 0 HA VAL A 12 4.202 -1.522 -4.174 1.00 0.00 H new ATOM 0 HB VAL A 12 2.400 0.629 -5.360 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.674 -0.688 -7.442 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.243 -0.090 -6.854 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.787 -1.791 -6.599 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.869 -1.271 -5.815 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.983 -2.371 -4.968 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.150 -1.082 -4.067 1.00 0.00 H new ATOM 191 N SER A 13 5.073 1.461 -3.588 1.00 0.00 N ATOM 192 CA SER A 13 6.133 2.439 -3.707 1.00 0.00 C ATOM 193 C SER A 13 7.291 2.047 -2.809 1.00 0.00 C ATOM 194 O SER A 13 8.422 2.472 -3.024 1.00 0.00 O ATOM 195 CB SER A 13 5.621 3.826 -3.324 1.00 0.00 C ATOM 196 OG SER A 13 6.725 4.659 -2.993 1.00 0.00 O ATOM 0 H SER A 13 4.443 1.615 -2.801 1.00 0.00 H new ATOM 0 HA SER A 13 6.474 2.468 -4.742 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.058 4.260 -4.151 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.939 3.753 -2.477 1.00 0.00 H new ATOM 0 HG SER A 13 6.400 5.551 -2.748 1.00 0.00 H new ATOM 202 N ALA A 14 7.004 1.226 -1.803 1.00 0.00 N ATOM 203 CA ALA A 14 8.047 0.792 -0.895 1.00 0.00 C ATOM 204 C ALA A 14 8.915 -0.239 -1.556 1.00 0.00 C ATOM 205 O ALA A 14 10.117 -0.292 -1.334 1.00 0.00 O ATOM 206 CB ALA A 14 7.455 0.250 0.407 1.00 0.00 C ATOM 0 H ALA A 14 6.075 0.857 -1.602 1.00 0.00 H new ATOM 0 HA ALA A 14 8.662 1.656 -0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.261 -0.068 1.068 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.872 1.031 0.895 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.809 -0.600 0.187 1.00 0.00 H new ATOM 212 N ILE A 15 8.316 -1.020 -2.406 1.00 0.00 N ATOM 213 CA ILE A 15 9.061 -1.998 -3.148 1.00 0.00 C ATOM 214 C ILE A 15 10.114 -1.262 -3.938 1.00 0.00 C ATOM 215 O ILE A 15 11.318 -1.425 -3.742 1.00 0.00 O ATOM 216 CB ILE A 15 8.081 -2.687 -4.075 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.739 -3.055 -5.414 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.925 -1.721 -4.298 1.00 0.00 C ATOM 219 CD1 ILE A 15 7.910 -4.137 -6.110 1.00 0.00 C ATOM 0 H ILE A 15 7.316 -1.000 -2.604 1.00 0.00 H new ATOM 0 HA ILE A 15 9.544 -2.736 -2.508 1.00 0.00 H new ATOM 0 HB ILE A 15 7.734 -3.619 -3.630 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.812 -2.173 -6.050 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.755 -3.412 -5.246 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.192 -2.178 -4.963 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.454 -1.490 -3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.300 -0.802 -4.749 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.377 -4.398 -7.060 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.860 -5.022 -5.475 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.902 -3.763 -6.291 1.00 0.00 H new ATOM 231 N ALA A 16 9.610 -0.430 -4.816 1.00 0.00 N ATOM 232 CA ALA A 16 10.445 0.398 -5.661 1.00 0.00 C ATOM 233 C ALA A 16 11.294 1.340 -4.812 1.00 0.00 C ATOM 234 O ALA A 16 12.465 1.565 -5.118 1.00 0.00 O ATOM 235 CB ALA A 16 9.574 1.213 -6.619 1.00 0.00 C ATOM 0 H ALA A 16 8.609 -0.305 -4.967 1.00 0.00 H new ATOM 0 HA ALA A 16 11.106 -0.250 -6.237 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.210 1.833 -7.251 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.990 0.537 -7.244 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.901 1.850 -6.046 1.00 0.00 H new ATOM 241 N LYS A 17 10.710 1.902 -3.743 1.00 0.00 N ATOM 242 CA LYS A 17 11.466 2.813 -2.896 1.00 0.00 C ATOM 243 C LYS A 17 12.372 2.048 -1.932 1.00 0.00 C ATOM 244 O LYS A 17 13.443 2.533 -1.569 1.00 0.00 O ATOM 245 CB LYS A 17 10.529 3.730 -2.108 1.00 0.00 C ATOM 246 CG LYS A 17 11.354 4.781 -1.363 1.00 0.00 C ATOM 247 CD LYS A 17 10.416 5.745 -0.635 1.00 0.00 C ATOM 248 CE LYS A 17 11.241 6.771 0.143 1.00 0.00 C ATOM 249 NZ LYS A 17 12.144 7.495 -0.795 1.00 0.00 N ATOM 0 H LYS A 17 9.744 1.743 -3.457 1.00 0.00 H new ATOM 0 HA LYS A 17 12.090 3.423 -3.549 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.825 4.216 -2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.940 3.146 -1.401 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.020 4.297 -0.649 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.983 5.329 -2.065 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.770 6.251 -1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.767 5.193 0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.581 7.477 0.648 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.826 6.273 0.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.203 8.496 -0.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.093 7.070 -0.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.768 7.425 -1.762 1.00 0.00 H new ATOM 263 N HIS A 18 11.945 0.854 -1.517 1.00 0.00 N ATOM 264 CA HIS A 18 12.749 0.053 -0.593 1.00 0.00 C ATOM 265 C HIS A 18 13.437 -1.092 -1.332 1.00 0.00 C ATOM 266 O HIS A 18 13.954 -2.022 -0.712 1.00 0.00 O ATOM 267 CB HIS A 18 11.864 -0.514 0.526 1.00 0.00 C ATOM 268 CG HIS A 18 12.708 -0.804 1.737 1.00 0.00 C ATOM 269 ND1 HIS A 18 12.918 0.136 2.735 1.00 0.00 N ATOM 270 CD2 HIS A 18 13.401 -1.924 2.127 1.00 0.00 C ATOM 271 CE1 HIS A 18 13.708 -0.429 3.666 1.00 0.00 C ATOM 272 NE2 HIS A 18 14.031 -1.685 3.344 1.00 0.00 N ATOM 0 H HIS A 18 11.063 0.426 -1.800 1.00 0.00 H new ATOM 0 HA HIS A 18 13.511 0.699 -0.157 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.079 0.199 0.779 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.371 -1.425 0.187 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.449 -2.850 1.573 1.00 0.00 H new ATOM 0 HE1 HIS A 18 14.040 0.071 4.564 1.00 0.00 H new ATOM 0 HE2 HIS A 18 14.615 -2.330 3.876 1.00 0.00 H new