USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 86 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 4 THR OG1 : rot 27:sc= 0.318 USER MOD Single : A 6 MET CE :methyl 176:sc= -0.897 (180deg=-0.95) USER MOD Single : A 7 SER OG : rot -77:sc= 1.28 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.333 USER MOD Single : A 12 MET CE :methyl -174:sc= -0.901 (180deg=-0.963) USER MOD Single : A 13 ASN : amide:sc= -0.0209 K(o=-0.021,f=-1.3) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.0063) USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 10.990 4.231 -2.524 1.00 0.95 N ATOM 35 CA THR A 4 12.302 4.837 -2.382 1.00 1.37 C ATOM 36 C THR A 4 13.059 4.209 -1.220 1.00 1.34 C ATOM 37 O THR A 4 12.665 4.363 -0.060 1.00 1.80 O ATOM 38 CB THR A 4 12.190 6.347 -2.145 1.00 1.87 C ATOM 39 OG1 THR A 4 11.207 6.909 -3.023 1.00 2.23 O ATOM 40 CG2 THR A 4 13.532 7.031 -2.371 1.00 1.90 C ATOM 0 HA THR A 4 12.845 4.661 -3.311 1.00 1.37 H new ATOM 0 HB THR A 4 11.887 6.510 -1.111 1.00 1.87 H new ATOM 0 HG1 THR A 4 10.544 6.225 -3.252 1.00 2.23 H new ATOM 0 HG21 THR A 4 13.428 8.102 -2.197 1.00 1.90 H new ATOM 0 HG22 THR A 4 14.270 6.621 -1.681 1.00 1.90 H new ATOM 0 HG23 THR A 4 13.859 6.860 -3.396 1.00 1.90 H new ATOM 48 N ASP A 5 14.133 3.491 -1.546 1.00 1.13 N ATOM 49 CA ASP A 5 14.971 2.826 -0.542 1.00 1.23 C ATOM 50 C ASP A 5 14.132 1.840 0.254 1.00 1.01 C ATOM 51 O ASP A 5 14.263 1.723 1.473 1.00 1.21 O ATOM 52 CB ASP A 5 15.622 3.850 0.398 1.00 1.49 C ATOM 53 CG ASP A 5 16.479 4.859 -0.336 1.00 1.94 C ATOM 54 OD1 ASP A 5 17.511 4.461 -0.916 1.00 2.06 O ATOM 55 OD2 ASP A 5 16.127 6.056 -0.336 1.00 2.82 O ATOM 0 H ASP A 5 14.448 3.353 -2.506 1.00 1.13 H new ATOM 0 HA ASP A 5 15.767 2.289 -1.057 1.00 1.23 H new ATOM 0 HB2 ASP A 5 14.843 4.375 0.951 1.00 1.49 H new ATOM 0 HB3 ASP A 5 16.234 3.325 1.131 1.00 1.49 H new ATOM 60 N MET A 6 13.283 1.119 -0.460 1.00 0.76 N ATOM 61 CA MET A 6 12.261 0.294 0.155 1.00 0.60 C ATOM 62 C MET A 6 11.918 -0.885 -0.748 1.00 0.63 C ATOM 63 O MET A 6 11.921 -0.752 -1.969 1.00 0.75 O ATOM 64 CB MET A 6 11.036 1.169 0.424 1.00 0.50 C ATOM 65 CG MET A 6 9.780 0.419 0.804 1.00 0.42 C ATOM 66 SD MET A 6 8.513 1.511 1.470 1.00 1.06 S ATOM 67 CE MET A 6 8.501 2.796 0.226 1.00 0.98 C ATOM 0 H MET A 6 13.284 1.090 -1.480 1.00 0.76 H new ATOM 0 HA MET A 6 12.621 -0.118 1.098 1.00 0.60 H new ATOM 0 HB2 MET A 6 11.278 1.869 1.224 1.00 0.50 H new ATOM 0 HB3 MET A 6 10.830 1.762 -0.467 1.00 0.50 H new ATOM 0 HG2 MET A 6 9.388 -0.098 -0.072 1.00 0.42 H new ATOM 0 HG3 MET A 6 10.024 -0.345 1.542 1.00 0.42 H new ATOM 0 HE1 MET A 6 7.716 3.517 0.455 1.00 0.98 H new ATOM 0 HE2 MET A 6 9.466 3.302 0.216 1.00 0.98 H new ATOM 0 HE3 MET A 6 8.313 2.354 -0.752 1.00 0.98 H new ATOM 77 N SER A 7 11.627 -2.032 -0.148 1.00 0.69 N ATOM 78 CA SER A 7 11.400 -3.246 -0.895 1.00 0.85 C ATOM 79 C SER A 7 9.930 -3.383 -1.266 1.00 0.85 C ATOM 80 O SER A 7 9.131 -2.467 -1.052 1.00 1.44 O ATOM 81 CB SER A 7 11.869 -4.449 -0.069 1.00 1.10 C ATOM 82 OG SER A 7 11.206 -4.503 1.183 1.00 1.67 O ATOM 0 H SER A 7 11.544 -2.139 0.863 1.00 0.69 H new ATOM 0 HA SER A 7 11.973 -3.208 -1.822 1.00 0.85 H new ATOM 0 HB2 SER A 7 11.681 -5.369 -0.623 1.00 1.10 H new ATOM 0 HB3 SER A 7 12.946 -4.387 0.089 1.00 1.10 H new ATOM 0 HG SER A 7 11.600 -3.843 1.791 1.00 1.67 H new ATOM 88 N ASP A 8 9.587 -4.540 -1.794 1.00 0.60 N ATOM 89 CA ASP A 8 8.245 -4.794 -2.319 1.00 0.55 C ATOM 90 C ASP A 8 7.207 -4.810 -1.209 1.00 0.60 C ATOM 91 O ASP A 8 6.224 -4.070 -1.261 1.00 0.62 O ATOM 92 CB ASP A 8 8.190 -6.122 -3.078 1.00 0.76 C ATOM 93 CG ASP A 8 8.933 -6.081 -4.397 1.00 1.29 C ATOM 94 OD1 ASP A 8 8.318 -5.720 -5.424 1.00 1.84 O ATOM 95 OD2 ASP A 8 10.139 -6.402 -4.417 1.00 1.94 O ATOM 0 H ASP A 8 10.222 -5.334 -1.875 1.00 0.60 H new ATOM 0 HA ASP A 8 8.016 -3.979 -3.005 1.00 0.55 H new ATOM 0 HB2 ASP A 8 8.613 -6.909 -2.453 1.00 0.76 H new ATOM 0 HB3 ASP A 8 7.149 -6.386 -3.262 1.00 0.76 H new ATOM 100 N LEU A 9 7.433 -5.645 -0.198 1.00 0.76 N ATOM 101 CA LEU A 9 6.486 -5.793 0.899 1.00 0.92 C ATOM 102 C LEU A 9 6.288 -4.461 1.600 1.00 0.88 C ATOM 103 O LEU A 9 5.159 -4.037 1.840 1.00 0.95 O ATOM 104 CB LEU A 9 6.972 -6.846 1.901 1.00 1.14 C ATOM 105 CG LEU A 9 6.027 -7.107 3.079 1.00 1.35 C ATOM 106 CD1 LEU A 9 4.706 -7.684 2.590 1.00 1.44 C ATOM 107 CD2 LEU A 9 6.675 -8.041 4.091 1.00 1.55 C ATOM 0 H LEU A 9 8.265 -6.229 -0.117 1.00 0.76 H new ATOM 0 HA LEU A 9 5.533 -6.125 0.486 1.00 0.92 H new ATOM 0 HB2 LEU A 9 7.133 -7.784 1.370 1.00 1.14 H new ATOM 0 HB3 LEU A 9 7.939 -6.532 2.294 1.00 1.14 H new ATOM 0 HG LEU A 9 5.825 -6.155 3.571 1.00 1.35 H new ATOM 0 HD11 LEU A 9 4.049 -7.862 3.442 1.00 1.44 H new ATOM 0 HD12 LEU A 9 4.232 -6.979 1.907 1.00 1.44 H new ATOM 0 HD13 LEU A 9 4.890 -8.625 2.071 1.00 1.44 H new ATOM 0 HD21 LEU A 9 5.988 -8.213 4.919 1.00 1.55 H new ATOM 0 HD22 LEU A 9 6.910 -8.991 3.611 1.00 1.55 H new ATOM 0 HD23 LEU A 9 7.592 -7.589 4.469 1.00 1.55 H new ATOM 119 N GLU A 10 7.398 -3.794 1.891 1.00 0.80 N ATOM 120 CA GLU A 10 7.385 -2.501 2.524 1.00 0.76 C ATOM 121 C GLU A 10 6.586 -1.495 1.704 1.00 0.66 C ATOM 122 O GLU A 10 5.792 -0.726 2.245 1.00 0.73 O ATOM 123 CB GLU A 10 8.817 -2.028 2.652 1.00 0.75 C ATOM 124 CG GLU A 10 9.653 -2.812 3.639 1.00 0.98 C ATOM 125 CD GLU A 10 11.065 -2.277 3.727 1.00 1.70 C ATOM 126 OE1 GLU A 10 11.879 -2.601 2.838 1.00 2.65 O ATOM 127 OE2 GLU A 10 11.359 -1.517 4.671 1.00 1.71 O ATOM 0 H GLU A 10 8.334 -4.146 1.689 1.00 0.80 H new ATOM 0 HA GLU A 10 6.913 -2.583 3.503 1.00 0.76 H new ATOM 0 HB2 GLU A 10 9.292 -2.079 1.672 1.00 0.75 H new ATOM 0 HB3 GLU A 10 8.814 -0.980 2.950 1.00 0.75 H new ATOM 0 HG2 GLU A 10 9.187 -2.772 4.623 1.00 0.98 H new ATOM 0 HG3 GLU A 10 9.679 -3.860 3.342 1.00 0.98 H new ATOM 134 N CYS A 11 6.806 -1.515 0.394 1.00 0.55 N ATOM 135 CA CYS A 11 6.152 -0.587 -0.520 1.00 0.51 C ATOM 136 C CYS A 11 4.649 -0.841 -0.562 1.00 0.68 C ATOM 137 O CYS A 11 3.845 0.094 -0.560 1.00 0.77 O ATOM 138 CB CYS A 11 6.755 -0.726 -1.920 1.00 0.44 C ATOM 139 SG CYS A 11 6.393 0.662 -3.043 1.00 0.55 S ATOM 0 H CYS A 11 7.439 -2.172 -0.062 1.00 0.55 H new ATOM 0 HA CYS A 11 6.315 0.430 -0.162 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.836 -0.828 -1.827 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.385 -1.647 -2.371 1.00 0.44 H new ATOM 0 HG CYS A 11 6.951 0.444 -4.197 1.00 0.55 H new ATOM 144 N MET A 12 4.271 -2.111 -0.587 1.00 0.78 N ATOM 145 CA MET A 12 2.866 -2.477 -0.580 1.00 0.98 C ATOM 146 C MET A 12 2.235 -2.092 0.743 1.00 1.07 C ATOM 147 O MET A 12 1.085 -1.671 0.782 1.00 1.23 O ATOM 148 CB MET A 12 2.684 -3.972 -0.842 1.00 1.11 C ATOM 149 CG MET A 12 3.154 -4.405 -2.220 1.00 1.09 C ATOM 150 SD MET A 12 2.776 -6.133 -2.579 1.00 1.28 S ATOM 151 CE MET A 12 3.738 -6.963 -1.316 1.00 1.27 C ATOM 0 H MET A 12 4.916 -2.901 -0.612 1.00 0.78 H new ATOM 0 HA MET A 12 2.368 -1.933 -1.383 1.00 0.98 H new ATOM 0 HB2 MET A 12 3.232 -4.535 -0.086 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.630 -4.227 -0.729 1.00 1.11 H new ATOM 0 HG2 MET A 12 2.686 -3.772 -2.974 1.00 1.09 H new ATOM 0 HG3 MET A 12 4.230 -4.250 -2.297 1.00 1.09 H new ATOM 0 HE1 MET A 12 3.693 -8.041 -1.474 1.00 1.27 H new ATOM 0 HE2 MET A 12 4.775 -6.631 -1.372 1.00 1.27 H new ATOM 0 HE3 MET A 12 3.333 -6.723 -0.333 1.00 1.27 H new ATOM 161 N ASN A 13 2.996 -2.220 1.824 1.00 0.99 N ATOM 162 CA ASN A 13 2.520 -1.824 3.142 1.00 1.06 C ATOM 163 C ASN A 13 2.169 -0.345 3.171 1.00 1.03 C ATOM 164 O ASN A 13 1.009 0.015 3.333 1.00 1.18 O ATOM 165 CB ASN A 13 3.554 -2.131 4.233 1.00 1.05 C ATOM 166 CG ASN A 13 3.679 -3.612 4.538 1.00 1.18 C ATOM 167 OD1 ASN A 13 2.738 -4.381 4.352 1.00 1.35 O ATOM 168 ND2 ASN A 13 4.840 -4.021 5.030 1.00 1.27 N ATOM 0 H ASN A 13 3.945 -2.595 1.813 1.00 0.99 H new ATOM 0 HA ASN A 13 1.622 -2.408 3.346 1.00 1.06 H new ATOM 0 HB2 ASN A 13 4.526 -1.747 3.922 1.00 1.05 H new ATOM 0 HB3 ASN A 13 3.279 -1.601 5.145 1.00 1.05 H new ATOM 0 HD21 ASN A 13 4.975 -5.004 5.268 1.00 1.27 H new ATOM 0 HD22 ASN A 13 5.598 -3.353 5.170 1.00 1.27 H new ATOM 175 N PHE A 14 3.165 0.515 2.973 1.00 0.87 N ATOM 176 CA PHE A 14 2.973 1.954 3.146 1.00 0.88 C ATOM 177 C PHE A 14 1.956 2.509 2.150 1.00 0.96 C ATOM 178 O PHE A 14 1.255 3.474 2.444 1.00 1.07 O ATOM 179 CB PHE A 14 4.314 2.707 3.036 1.00 0.76 C ATOM 180 CG PHE A 14 4.574 3.346 1.695 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.004 2.579 0.620 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.389 4.704 1.506 1.00 0.82 C ATOM 183 CE1 PHE A 14 5.245 3.159 -0.612 1.00 0.93 C ATOM 184 CE2 PHE A 14 4.631 5.289 0.278 1.00 0.92 C ATOM 185 CZ PHE A 14 5.047 4.532 -0.780 1.00 0.94 C ATOM 0 H PHE A 14 4.108 0.244 2.694 1.00 0.87 H new ATOM 0 HA PHE A 14 2.574 2.112 4.148 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.344 3.481 3.803 1.00 0.76 H new ATOM 0 HB3 PHE A 14 5.124 2.011 3.254 1.00 0.76 H new ATOM 0 HD1 PHE A 14 5.152 1.517 0.748 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.051 5.315 2.330 1.00 0.82 H new ATOM 0 HE1 PHE A 14 5.584 2.554 -1.440 1.00 0.93 H new ATOM 0 HE2 PHE A 14 4.490 6.353 0.154 1.00 0.92 H new ATOM 0 HZ PHE A 14 5.222 4.992 -1.741 1.00 0.94 H new ATOM 195 N CYS A 15 1.859 1.886 0.985 1.00 0.97 N ATOM 196 CA CYS A 15 1.000 2.400 -0.070 1.00 1.10 C ATOM 197 C CYS A 15 -0.433 1.873 0.071 1.00 1.28 C ATOM 198 O CYS A 15 -1.390 2.540 -0.315 1.00 1.46 O ATOM 199 CB CYS A 15 1.581 2.030 -1.439 1.00 1.03 C ATOM 200 SG CYS A 15 0.964 3.047 -2.824 1.00 1.21 S ATOM 0 H CYS A 15 2.361 1.030 0.748 1.00 0.97 H new ATOM 0 HA CYS A 15 0.959 3.486 0.018 1.00 1.10 H new ATOM 0 HB2 CYS A 15 2.666 2.119 -1.395 1.00 1.03 H new ATOM 0 HB3 CYS A 15 1.355 0.984 -1.645 1.00 1.03 H new ATOM 0 HG CYS A 15 1.518 2.653 -3.932 1.00 1.21 H new ATOM 205 N HIS A 16 -0.587 0.686 0.645 1.00 1.30 N ATOM 206 CA HIS A 16 -1.907 0.066 0.773 1.00 1.50 C ATOM 207 C HIS A 16 -2.466 0.194 2.188 1.00 1.52 C ATOM 208 O HIS A 16 -3.613 -0.170 2.435 1.00 1.95 O ATOM 209 CB HIS A 16 -1.846 -1.418 0.391 1.00 1.62 C ATOM 210 CG HIS A 16 -1.936 -1.692 -1.085 1.00 1.96 C ATOM 211 ND1 HIS A 16 -2.613 -2.776 -1.594 1.00 2.72 N ATOM 212 CD2 HIS A 16 -1.436 -1.027 -2.157 1.00 2.07 C ATOM 213 CE1 HIS A 16 -2.529 -2.770 -2.911 1.00 3.13 C ATOM 214 NE2 HIS A 16 -1.824 -1.721 -3.278 1.00 2.81 N ATOM 0 H HIS A 16 0.179 0.133 1.029 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.571 0.597 0.092 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -0.914 -1.838 0.768 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -2.659 -1.942 0.894 1.00 1.62 H new ATOM 0 HD2 HIS A 16 -0.845 -0.123 -2.134 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -2.965 -3.502 -3.575 1.00 3.13 H new ATOM 0 HE2 HIS A 16 -1.601 -1.464 -4.240 1.00 2.81 H new