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 180:sc= 0 USER MOD Single : A 6 MET CE :methyl -159:sc= -0.0774 (180deg=-0.527) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 179:sc= -0.979 (180deg=-1.01) USER MOD Single : A 13 ASN : amide:sc= -0.429 K(o=-0.43,f=-1.1) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.346 X(o=-0.35,f=0) USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 11.571 2.480 -4.158 1.00 0.95 N ATOM 35 CA THR A 4 12.707 1.940 -4.898 1.00 1.37 C ATOM 36 C THR A 4 13.921 1.829 -3.984 1.00 1.34 C ATOM 37 O THR A 4 14.803 0.991 -4.169 1.00 1.80 O ATOM 38 CB THR A 4 13.026 2.785 -6.151 1.00 1.87 C ATOM 39 OG1 THR A 4 14.086 2.186 -6.903 1.00 2.23 O ATOM 40 CG2 THR A 4 13.407 4.207 -5.774 1.00 1.90 C ATOM 0 HA THR A 4 12.441 0.942 -5.247 1.00 1.37 H new ATOM 0 HB THR A 4 12.125 2.819 -6.764 1.00 1.87 H new ATOM 0 HG1 THR A 4 14.275 2.732 -7.694 1.00 2.23 H new ATOM 0 HG21 THR A 4 13.626 4.777 -6.677 1.00 1.90 H new ATOM 0 HG22 THR A 4 12.580 4.676 -5.241 1.00 1.90 H new ATOM 0 HG23 THR A 4 14.289 4.190 -5.133 1.00 1.90 H new ATOM 48 N ASP A 5 13.928 2.682 -2.984 1.00 1.13 N ATOM 49 CA ASP A 5 14.859 2.599 -1.868 1.00 1.23 C ATOM 50 C ASP A 5 14.194 1.785 -0.771 1.00 1.01 C ATOM 51 O ASP A 5 14.522 1.892 0.412 1.00 1.21 O ATOM 52 CB ASP A 5 15.183 4.003 -1.354 1.00 1.49 C ATOM 53 CG ASP A 5 13.969 4.693 -0.756 1.00 1.94 C ATOM 54 OD1 ASP A 5 12.959 4.865 -1.476 1.00 2.82 O ATOM 55 OD2 ASP A 5 14.018 5.072 0.434 1.00 2.06 O ATOM 0 H ASP A 5 13.280 3.466 -2.917 1.00 1.13 H new ATOM 0 HA ASP A 5 15.790 2.127 -2.181 1.00 1.23 H new ATOM 0 HB2 ASP A 5 15.969 3.940 -0.602 1.00 1.49 H new ATOM 0 HB3 ASP A 5 15.574 4.606 -2.173 1.00 1.49 H new ATOM 60 N MET A 6 13.270 0.947 -1.209 1.00 0.76 N ATOM 61 CA MET A 6 12.338 0.267 -0.334 1.00 0.60 C ATOM 62 C MET A 6 11.981 -1.097 -0.917 1.00 0.63 C ATOM 63 O MET A 6 11.957 -1.265 -2.140 1.00 0.75 O ATOM 64 CB MET A 6 11.083 1.138 -0.188 1.00 0.50 C ATOM 65 CG MET A 6 9.948 0.483 0.569 1.00 0.42 C ATOM 66 SD MET A 6 8.546 1.590 0.821 1.00 1.06 S ATOM 67 CE MET A 6 9.256 2.819 1.913 1.00 0.98 C ATOM 0 H MET A 6 13.147 0.719 -2.195 1.00 0.76 H new ATOM 0 HA MET A 6 12.787 0.109 0.647 1.00 0.60 H new ATOM 0 HB2 MET A 6 11.355 2.063 0.320 1.00 0.50 H new ATOM 0 HB3 MET A 6 10.729 1.412 -1.182 1.00 0.50 H new ATOM 0 HG2 MET A 6 9.615 -0.400 0.023 1.00 0.42 H new ATOM 0 HG3 MET A 6 10.313 0.140 1.537 1.00 0.42 H new ATOM 0 HE1 MET A 6 8.458 3.337 2.445 1.00 0.98 H new ATOM 0 HE2 MET A 6 9.914 2.330 2.632 1.00 0.98 H new ATOM 0 HE3 MET A 6 9.829 3.538 1.328 1.00 0.98 H new ATOM 77 N SER A 7 11.701 -2.064 -0.051 1.00 0.69 N ATOM 78 CA SER A 7 11.389 -3.405 -0.474 1.00 0.85 C ATOM 79 C SER A 7 9.945 -3.499 -0.942 1.00 0.85 C ATOM 80 O SER A 7 9.227 -2.499 -1.025 1.00 1.44 O ATOM 81 CB SER A 7 11.625 -4.377 0.685 1.00 1.10 C ATOM 82 OG SER A 7 10.822 -4.036 1.805 1.00 1.67 O ATOM 0 H SER A 7 11.686 -1.931 0.960 1.00 0.69 H new ATOM 0 HA SER A 7 12.039 -3.668 -1.309 1.00 0.85 H new ATOM 0 HB2 SER A 7 11.396 -5.393 0.365 1.00 1.10 H new ATOM 0 HB3 SER A 7 12.677 -4.362 0.969 1.00 1.10 H new ATOM 0 HG SER A 7 10.988 -4.671 2.532 1.00 1.67 H new ATOM 88 N ASP A 8 9.526 -4.711 -1.214 1.00 0.60 N ATOM 89 CA ASP A 8 8.178 -4.975 -1.706 1.00 0.55 C ATOM 90 C ASP A 8 7.176 -4.931 -0.562 1.00 0.60 C ATOM 91 O ASP A 8 6.138 -4.276 -0.658 1.00 0.62 O ATOM 92 CB ASP A 8 8.108 -6.332 -2.424 1.00 0.76 C ATOM 93 CG ASP A 8 8.415 -7.512 -1.519 1.00 1.29 C ATOM 94 OD1 ASP A 8 9.575 -7.637 -1.074 1.00 1.94 O ATOM 95 OD2 ASP A 8 7.501 -8.315 -1.247 1.00 1.84 O ATOM 0 H ASP A 8 10.101 -5.546 -1.104 1.00 0.60 H new ATOM 0 HA ASP A 8 7.924 -4.196 -2.425 1.00 0.55 H new ATOM 0 HB2 ASP A 8 7.112 -6.459 -2.848 1.00 0.76 H new ATOM 0 HB3 ASP A 8 8.811 -6.330 -3.257 1.00 0.76 H new ATOM 100 N LEU A 9 7.510 -5.607 0.531 1.00 0.76 N ATOM 101 CA LEU A 9 6.644 -5.662 1.698 1.00 0.92 C ATOM 102 C LEU A 9 6.480 -4.273 2.296 1.00 0.88 C ATOM 103 O LEU A 9 5.367 -3.837 2.585 1.00 0.95 O ATOM 104 CB LEU A 9 7.216 -6.628 2.741 1.00 1.14 C ATOM 105 CG LEU A 9 6.348 -6.828 3.985 1.00 1.35 C ATOM 106 CD1 LEU A 9 4.996 -7.416 3.608 1.00 1.44 C ATOM 107 CD2 LEU A 9 7.055 -7.719 4.992 1.00 1.55 C ATOM 0 H LEU A 9 8.381 -6.128 0.631 1.00 0.76 H new ATOM 0 HA LEU A 9 5.664 -6.027 1.389 1.00 0.92 H new ATOM 0 HB2 LEU A 9 7.374 -7.597 2.268 1.00 1.14 H new ATOM 0 HB3 LEU A 9 8.194 -6.263 3.054 1.00 1.14 H new ATOM 0 HG LEU A 9 6.181 -5.854 4.445 1.00 1.35 H new ATOM 0 HD11 LEU A 9 4.394 -7.550 4.507 1.00 1.44 H new ATOM 0 HD12 LEU A 9 4.482 -6.739 2.925 1.00 1.44 H new ATOM 0 HD13 LEU A 9 5.142 -8.380 3.121 1.00 1.44 H new ATOM 0 HD21 LEU A 9 6.422 -7.850 5.870 1.00 1.55 H new ATOM 0 HD22 LEU A 9 7.255 -8.691 4.541 1.00 1.55 H new ATOM 0 HD23 LEU A 9 7.996 -7.257 5.289 1.00 1.55 H new ATOM 119 N GLU A 10 7.597 -3.568 2.441 1.00 0.80 N ATOM 120 CA GLU A 10 7.583 -2.231 3.017 1.00 0.76 C ATOM 121 C GLU A 10 6.783 -1.273 2.134 1.00 0.66 C ATOM 122 O GLU A 10 6.081 -0.386 2.634 1.00 0.73 O ATOM 123 CB GLU A 10 9.012 -1.724 3.207 1.00 0.75 C ATOM 124 CG GLU A 10 9.104 -0.415 3.971 1.00 0.98 C ATOM 125 CD GLU A 10 8.631 -0.534 5.405 1.00 1.70 C ATOM 126 OE1 GLU A 10 7.432 -0.816 5.624 1.00 2.65 O ATOM 127 OE2 GLU A 10 9.445 -0.310 6.323 1.00 1.71 O ATOM 0 H GLU A 10 8.522 -3.901 2.168 1.00 0.80 H new ATOM 0 HA GLU A 10 7.099 -2.277 3.992 1.00 0.76 H new ATOM 0 HB2 GLU A 10 9.589 -2.483 3.735 1.00 0.75 H new ATOM 0 HB3 GLU A 10 9.475 -1.596 2.228 1.00 0.75 H new ATOM 0 HG2 GLU A 10 10.137 -0.067 3.962 1.00 0.98 H new ATOM 0 HG3 GLU A 10 8.509 0.341 3.459 1.00 0.98 H new ATOM 134 N CYS A 11 6.880 -1.463 0.822 1.00 0.55 N ATOM 135 CA CYS A 11 6.127 -0.645 -0.120 1.00 0.51 C ATOM 136 C CYS A 11 4.636 -0.893 0.048 1.00 0.68 C ATOM 137 O CYS A 11 3.851 0.050 0.152 1.00 0.77 O ATOM 138 CB CYS A 11 6.545 -0.936 -1.563 1.00 0.44 C ATOM 139 SG CYS A 11 5.678 0.079 -2.810 1.00 0.55 S ATOM 0 H CYS A 11 7.470 -2.173 0.389 1.00 0.55 H new ATOM 0 HA CYS A 11 6.345 0.402 0.093 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.618 -0.772 -1.659 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.363 -1.989 -1.777 1.00 0.44 H new ATOM 0 HG CYS A 11 6.100 -0.238 -3.998 1.00 0.55 H new ATOM 144 N MET A 12 4.251 -2.166 0.108 1.00 0.78 N ATOM 145 CA MET A 12 2.850 -2.526 0.277 1.00 0.98 C ATOM 146 C MET A 12 2.311 -1.968 1.586 1.00 1.07 C ATOM 147 O MET A 12 1.144 -1.603 1.678 1.00 1.23 O ATOM 148 CB MET A 12 2.658 -4.044 0.232 1.00 1.11 C ATOM 149 CG MET A 12 3.043 -4.671 -1.099 1.00 1.09 C ATOM 150 SD MET A 12 2.545 -6.401 -1.229 1.00 1.28 S ATOM 151 CE MET A 12 3.448 -7.128 0.137 1.00 1.27 C ATOM 0 H MET A 12 4.888 -2.960 0.042 1.00 0.78 H new ATOM 0 HA MET A 12 2.292 -2.089 -0.551 1.00 0.98 H new ATOM 0 HB2 MET A 12 3.253 -4.500 1.024 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.614 -4.276 0.444 1.00 1.11 H new ATOM 0 HG2 MET A 12 2.584 -4.104 -1.909 1.00 1.09 H new ATOM 0 HG3 MET A 12 4.123 -4.598 -1.231 1.00 1.09 H new ATOM 0 HE1 MET A 12 3.226 -8.194 0.194 1.00 1.27 H new ATOM 0 HE2 MET A 12 4.518 -6.988 -0.019 1.00 1.27 H new ATOM 0 HE3 MET A 12 3.151 -6.645 1.068 1.00 1.27 H new ATOM 161 N ASN A 13 3.172 -1.879 2.589 1.00 0.99 N ATOM 162 CA ASN A 13 2.784 -1.334 3.884 1.00 1.06 C ATOM 163 C ASN A 13 2.313 0.107 3.763 1.00 1.03 C ATOM 164 O ASN A 13 1.139 0.399 3.984 1.00 1.18 O ATOM 165 CB ASN A 13 3.941 -1.407 4.883 1.00 1.05 C ATOM 166 CG ASN A 13 4.240 -2.818 5.344 1.00 1.18 C ATOM 167 OD1 ASN A 13 3.352 -3.669 5.407 1.00 1.35 O ATOM 168 ND2 ASN A 13 5.496 -3.070 5.681 1.00 1.27 N ATOM 0 H ASN A 13 4.146 -2.177 2.532 1.00 0.99 H new ATOM 0 HA ASN A 13 1.958 -1.944 4.250 1.00 1.06 H new ATOM 0 HB2 ASN A 13 4.835 -0.983 4.426 1.00 1.05 H new ATOM 0 HB3 ASN A 13 3.704 -0.790 5.750 1.00 1.05 H new ATOM 0 HD21 ASN A 13 5.760 -3.999 6.008 1.00 1.27 H new ATOM 0 HD22 ASN A 13 6.200 -2.335 5.613 1.00 1.27 H new ATOM 175 N PHE A 14 3.217 1.005 3.383 1.00 0.87 N ATOM 176 CA PHE A 14 2.916 2.436 3.406 1.00 0.88 C ATOM 177 C PHE A 14 2.007 2.840 2.244 1.00 0.96 C ATOM 178 O PHE A 14 1.254 3.812 2.342 1.00 1.07 O ATOM 179 CB PHE A 14 4.213 3.268 3.377 1.00 0.76 C ATOM 180 CG PHE A 14 4.706 3.621 1.998 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.316 2.673 1.192 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.554 4.909 1.507 1.00 0.82 C ATOM 183 CE1 PHE A 14 5.760 3.002 -0.074 1.00 0.93 C ATOM 184 CE2 PHE A 14 4.997 5.243 0.243 1.00 0.92 C ATOM 185 CZ PHE A 14 5.602 4.288 -0.549 1.00 0.94 C ATOM 0 H PHE A 14 4.156 0.772 3.058 1.00 0.87 H new ATOM 0 HA PHE A 14 2.385 2.640 4.336 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.050 4.189 3.936 1.00 0.76 H new ATOM 0 HB3 PHE A 14 4.995 2.714 3.897 1.00 0.76 H new ATOM 0 HD1 PHE A 14 5.446 1.665 1.558 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.082 5.661 2.122 1.00 0.82 H new ATOM 0 HE1 PHE A 14 6.231 2.252 -0.692 1.00 0.93 H new ATOM 0 HE2 PHE A 14 4.870 6.250 -0.126 1.00 0.92 H new ATOM 0 HZ PHE A 14 5.951 4.547 -1.538 1.00 0.94 H new ATOM 195 N CYS A 15 2.067 2.092 1.152 1.00 0.97 N ATOM 196 CA CYS A 15 1.380 2.488 -0.071 1.00 1.10 C ATOM 197 C CYS A 15 0.008 1.832 -0.186 1.00 1.28 C ATOM 198 O CYS A 15 -0.859 2.314 -0.916 1.00 1.46 O ATOM 199 CB CYS A 15 2.241 2.121 -1.278 1.00 1.03 C ATOM 200 SG CYS A 15 1.795 2.978 -2.820 1.00 1.21 S ATOM 0 H CYS A 15 2.580 1.213 1.086 1.00 0.97 H new ATOM 0 HA CYS A 15 1.225 3.566 -0.041 1.00 1.10 H new ATOM 0 HB2 CYS A 15 3.283 2.341 -1.044 1.00 1.03 H new ATOM 0 HB3 CYS A 15 2.172 1.046 -1.443 1.00 1.03 H new ATOM 0 HG CYS A 15 2.589 2.594 -3.775 1.00 1.21 H new ATOM 205 N HIS A 16 -0.194 0.736 0.531 1.00 1.30 N ATOM 206 CA HIS A 16 -1.459 0.011 0.462 1.00 1.50 C ATOM 207 C HIS A 16 -2.174 0.026 1.807 1.00 1.52 C ATOM 208 O HIS A 16 -3.026 -0.815 2.072 1.00 1.95 O ATOM 209 CB HIS A 16 -1.238 -1.438 -0.002 1.00 1.62 C ATOM 210 CG HIS A 16 -0.886 -1.578 -1.457 1.00 1.96 C ATOM 211 ND1 HIS A 16 -1.366 -2.597 -2.253 1.00 2.72 N ATOM 212 CD2 HIS A 16 -0.090 -0.830 -2.258 1.00 2.07 C ATOM 213 CE1 HIS A 16 -0.883 -2.467 -3.473 1.00 3.13 C ATOM 214 NE2 HIS A 16 -0.108 -1.404 -3.502 1.00 2.81 N ATOM 0 H HIS A 16 0.495 0.330 1.164 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.088 0.518 -0.269 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -0.441 -1.881 0.596 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -2.143 -2.012 0.197 1.00 1.62 H new ATOM 0 HD2 HIS A 16 0.458 0.055 -1.969 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -1.089 -3.122 -4.307 1.00 3.13 H new ATOM 0 HE2 HIS A 16 0.398 -1.062 -4.319 1.00 2.81 H new