USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 177 HIS : no HD1:sc= -0.144 X(o=-0.14,f=-0.0084) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 12.905 -0.179 -0.013 1.00 0.00 N ATOM 50 CA VAL A 176 11.871 -1.150 -0.328 1.00 0.00 C ATOM 51 C VAL A 176 10.723 -1.010 0.674 1.00 0.00 C ATOM 52 O VAL A 176 9.572 -0.827 0.282 1.00 0.00 O ATOM 53 CB VAL A 176 12.469 -2.559 -0.358 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.420 -3.608 0.012 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.088 -2.862 -1.724 1.00 0.00 C ATOM 0 HA VAL A 176 11.461 -0.963 -1.320 1.00 0.00 H new ATOM 0 HB VAL A 176 13.263 -2.602 0.388 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.871 -4.600 -0.017 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.045 -3.409 1.016 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.595 -3.564 -0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.506 -3.869 -1.719 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.321 -2.791 -2.495 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.879 -2.142 -1.933 1.00 0.00 H new ATOM 65 N HIS A 177 11.078 -1.101 1.947 1.00 0.00 N ATOM 66 CA HIS A 177 10.091 -0.987 3.008 1.00 0.00 C ATOM 67 C HIS A 177 9.201 0.230 2.752 1.00 0.00 C ATOM 68 O HIS A 177 8.046 0.259 3.174 1.00 0.00 O ATOM 69 CB HIS A 177 10.770 -0.946 4.378 1.00 0.00 C ATOM 70 CG HIS A 177 9.976 -1.614 5.476 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.683 -0.989 6.676 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.417 -2.856 5.544 1.00 0.00 C ATOM 73 CE1 HIS A 177 8.981 -1.827 7.424 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.817 -2.984 6.720 1.00 0.00 N ATOM 0 H HIS A 177 12.034 -1.252 2.268 1.00 0.00 H new ATOM 0 HA HIS A 177 9.450 -1.869 3.010 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.745 -1.428 4.304 1.00 0.00 H new ATOM 0 HB3 HIS A 177 10.948 0.094 4.653 1.00 0.00 H new ATOM 0 HD2 HIS A 177 9.456 -3.609 4.771 1.00 0.00 H new ATOM 0 HE1 HIS A 177 8.605 -1.629 8.417 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.316 -3.811 7.044 1.00 0.00 H new ATOM 83 N ASP A 178 9.771 1.206 2.061 1.00 0.00 N ATOM 84 CA ASP A 178 9.043 2.423 1.742 1.00 0.00 C ATOM 85 C ASP A 178 8.089 2.151 0.577 1.00 0.00 C ATOM 86 O ASP A 178 6.929 2.559 0.613 1.00 0.00 O ATOM 87 CB ASP A 178 9.998 3.541 1.320 1.00 0.00 C ATOM 88 CG ASP A 178 9.530 4.956 1.667 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.439 5.061 2.268 1.00 0.00 O ATOM 90 OD2 ASP A 178 10.273 5.900 1.322 1.00 0.00 O ATOM 0 H ASP A 178 10.729 1.179 1.713 1.00 0.00 H new ATOM 0 HA ASP A 178 8.497 2.733 2.633 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.966 3.369 1.791 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.152 3.479 0.243 1.00 0.00 H new ATOM 95 N CYS A 179 8.614 1.466 -0.428 1.00 0.00 N ATOM 96 CA CYS A 179 7.823 1.136 -1.601 1.00 0.00 C ATOM 97 C CYS A 179 6.689 0.204 -1.170 1.00 0.00 C ATOM 98 O CYS A 179 5.551 0.359 -1.610 1.00 0.00 O ATOM 99 CB CYS A 179 8.682 0.516 -2.706 1.00 0.00 C ATOM 100 SG CYS A 179 8.320 1.325 -4.307 1.00 0.00 S ATOM 0 H CYS A 179 9.577 1.131 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 179 7.401 2.047 -2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.739 0.628 -2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.483 -0.553 -2.776 1.00 0.00 H new ATOM 0 HG CYS A 179 9.056 0.794 -5.238 1.00 0.00 H new ATOM 106 N VAL A 180 7.040 -0.746 -0.315 1.00 0.00 N ATOM 107 CA VAL A 180 6.065 -1.703 0.181 1.00 0.00 C ATOM 108 C VAL A 180 4.811 -0.957 0.640 1.00 0.00 C ATOM 109 O VAL A 180 3.783 -0.990 -0.035 1.00 0.00 O ATOM 110 CB VAL A 180 6.688 -2.560 1.286 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.671 -2.855 2.390 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.268 -3.855 0.713 1.00 0.00 C ATOM 0 H VAL A 180 7.985 -0.873 0.047 1.00 0.00 H new ATOM 0 HA VAL A 180 5.764 -2.387 -0.613 1.00 0.00 H new ATOM 0 HB VAL A 180 7.507 -1.993 1.729 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.139 -3.465 3.162 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.326 -1.918 2.827 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.822 -3.392 1.968 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.705 -4.446 1.518 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.475 -4.427 0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.038 -3.616 -0.020 1.00 0.00 H new ATOM 122 N ASN A 181 4.937 -0.301 1.784 1.00 0.00 N ATOM 123 CA ASN A 181 3.825 0.452 2.341 1.00 0.00 C ATOM 124 C ASN A 181 3.236 1.359 1.259 1.00 0.00 C ATOM 125 O ASN A 181 2.020 1.421 1.090 1.00 0.00 O ATOM 126 CB ASN A 181 4.287 1.339 3.500 1.00 0.00 C ATOM 127 CG ASN A 181 3.195 1.460 4.565 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.028 1.663 4.273 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.638 1.326 5.812 1.00 0.00 N ATOM 0 H ASN A 181 5.791 -0.275 2.341 1.00 0.00 H new ATOM 0 HA ASN A 181 3.083 -0.260 2.704 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.190 0.921 3.945 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.546 2.329 3.125 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.987 1.392 6.594 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.629 1.157 5.986 1.00 0.00 H new ATOM 136 N ILE A 182 4.127 2.040 0.551 1.00 0.00 N ATOM 137 CA ILE A 182 3.710 2.940 -0.510 1.00 0.00 C ATOM 138 C ILE A 182 2.784 2.192 -1.472 1.00 0.00 C ATOM 139 O ILE A 182 1.907 2.796 -2.087 1.00 0.00 O ATOM 140 CB ILE A 182 4.929 3.564 -1.192 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.596 4.600 -0.283 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.555 4.154 -2.553 1.00 0.00 C ATOM 143 CD1 ILE A 182 7.054 4.826 -0.685 1.00 0.00 C ATOM 0 H ILE A 182 5.136 1.986 0.692 1.00 0.00 H new ATOM 0 HA ILE A 182 3.140 3.774 -0.101 1.00 0.00 H new ATOM 0 HB ILE A 182 5.659 2.775 -1.373 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.050 5.542 -0.338 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.549 4.264 0.753 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.440 4.591 -3.016 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.161 3.366 -3.195 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.797 4.926 -2.419 1.00 0.00 H new ATOM 0 HD11 ILE A 182 7.503 5.566 -0.023 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.603 3.888 -0.606 1.00 0.00 H new ATOM 0 HD13 ILE A 182 7.096 5.185 -1.713 1.00 0.00 H new ATOM 155 N THR A 183 3.011 0.892 -1.570 1.00 0.00 N ATOM 156 CA THR A 183 2.208 0.056 -2.447 1.00 0.00 C ATOM 157 C THR A 183 0.949 -0.423 -1.721 1.00 0.00 C ATOM 158 O THR A 183 -0.126 -0.492 -2.315 1.00 0.00 O ATOM 159 CB THR A 183 3.091 -1.087 -2.951 1.00 0.00 C ATOM 160 OG1 THR A 183 2.750 -1.208 -4.329 1.00 0.00 O ATOM 161 CG2 THR A 183 2.699 -2.439 -2.350 1.00 0.00 C ATOM 0 H THR A 183 3.740 0.396 -1.057 1.00 0.00 H new ATOM 0 HA THR A 183 1.853 0.617 -3.312 1.00 0.00 H new ATOM 0 HB THR A 183 4.133 -0.872 -2.713 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.278 -1.927 -4.735 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.357 -3.215 -2.741 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.793 -2.396 -1.265 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.667 -2.670 -2.616 1.00 0.00 H new ATOM 169 N ILE A 184 1.125 -0.740 -0.447 1.00 0.00 N ATOM 170 CA ILE A 184 0.017 -1.211 0.367 1.00 0.00 C ATOM 171 C ILE A 184 -0.918 -0.040 0.674 1.00 0.00 C ATOM 172 O ILE A 184 -2.055 -0.242 1.096 1.00 0.00 O ATOM 173 CB ILE A 184 0.535 -1.927 1.616 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.370 -3.104 1.988 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.708 -0.947 2.777 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.442 -4.391 2.149 1.00 0.00 C ATOM 0 H ILE A 184 2.018 -0.680 0.042 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.567 -1.953 -0.178 1.00 0.00 H new ATOM 0 HB ILE A 184 1.520 -2.337 1.392 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.896 -2.883 2.917 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.128 -3.242 1.217 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.077 -1.481 3.652 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.422 -0.173 2.496 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.252 -0.487 3.011 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.225 -5.211 2.413 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.947 -4.622 1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.183 -4.258 2.937 1.00 0.00 H new ATOM 188 N LYS A 185 -0.404 1.161 0.448 1.00 0.00 N ATOM 189 CA LYS A 185 -1.179 2.365 0.696 1.00 0.00 C ATOM 190 C LYS A 185 -2.624 2.138 0.248 1.00 0.00 C ATOM 191 O LYS A 185 -3.543 2.165 1.066 1.00 0.00 O ATOM 192 CB LYS A 185 -0.514 3.575 0.036 1.00 0.00 C ATOM 193 CG LYS A 185 -0.993 4.880 0.676 1.00 0.00 C ATOM 194 CD LYS A 185 -0.278 5.133 2.005 1.00 0.00 C ATOM 195 CE LYS A 185 1.093 5.770 1.778 1.00 0.00 C ATOM 196 NZ LYS A 185 1.027 7.235 1.989 1.00 0.00 N ATOM 0 H LYS A 185 0.539 1.326 0.096 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.207 2.587 1.763 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.569 3.496 0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.742 3.583 -1.030 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -0.809 5.712 -0.004 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.070 4.835 0.841 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -0.887 5.785 2.631 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -0.161 4.193 2.544 1.00 0.00 H new ATOM 0 HE2 LYS A 185 1.822 5.331 2.460 1.00 0.00 H new ATOM 0 HE3 LYS A 185 1.436 5.558 0.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 1.967 7.651 1.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 0.347 7.652 1.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 0.721 7.432 2.963 1.00 0.00 H new