USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 3 ASN : amide:sc= -1.49 K(o=-1.5,f=-6.9!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -7.52! C(o=-7.5!,f=-8.4!) USER MOD Single : A 13 SER OG : rot 163:sc= 0.74 USER MOD Single : A 15 CYS SG : rot 180:sc= -0.0805 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 0.584 5.016 -3.387 1.00 0.00 N ATOM 12 CA CYS A 2 -0.620 4.138 -3.439 1.00 0.00 C ATOM 13 C CYS A 2 -1.500 4.373 -2.209 1.00 0.00 C ATOM 14 O CYS A 2 -1.217 5.218 -1.384 1.00 0.00 O ATOM 15 CB CYS A 2 -0.072 2.710 -3.439 1.00 0.00 C ATOM 16 SG CYS A 2 0.985 2.472 -1.990 1.00 0.00 S ATOM 0 HA CYS A 2 -1.237 4.338 -4.315 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.893 1.994 -3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.496 2.527 -4.351 1.00 0.00 H new ATOM 21 N ASN A 3 -2.566 3.632 -2.080 1.00 0.00 N ATOM 22 CA ASN A 3 -3.465 3.813 -0.903 1.00 0.00 C ATOM 23 C ASN A 3 -3.323 2.632 0.060 1.00 0.00 C ATOM 24 O ASN A 3 -3.533 1.492 -0.302 1.00 0.00 O ATOM 25 CB ASN A 3 -4.876 3.860 -1.485 1.00 0.00 C ATOM 26 CG ASN A 3 -5.281 2.462 -1.957 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.543 1.811 -2.671 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.430 1.968 -1.586 1.00 0.00 N ATOM 0 H ASN A 3 -2.854 2.908 -2.739 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.226 4.714 -0.338 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.579 4.219 -0.733 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.914 4.562 -2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.708 1.037 -1.895 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.050 2.513 -0.987 1.00 0.00 H new ATOM 35 N CYS A 4 -2.970 2.900 1.287 1.00 0.00 N ATOM 36 CA CYS A 4 -2.815 1.799 2.279 1.00 0.00 C ATOM 37 C CYS A 4 -4.092 0.954 2.339 1.00 0.00 C ATOM 38 O CYS A 4 -4.051 -0.231 2.605 1.00 0.00 O ATOM 39 CB CYS A 4 -2.577 2.508 3.611 1.00 0.00 C ATOM 40 SG CYS A 4 -0.911 3.215 3.628 1.00 0.00 S ATOM 0 H CYS A 4 -2.782 3.836 1.646 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.001 1.120 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.319 3.294 3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.694 1.805 4.436 1.00 0.00 H new ATOM 45 N SER A 5 -5.226 1.554 2.093 1.00 0.00 N ATOM 46 CA SER A 5 -6.504 0.785 2.136 1.00 0.00 C ATOM 47 C SER A 5 -6.347 -0.547 1.397 1.00 0.00 C ATOM 48 O SER A 5 -7.005 -1.521 1.706 1.00 0.00 O ATOM 49 CB SER A 5 -7.523 1.675 1.425 1.00 0.00 C ATOM 50 OG SER A 5 -8.639 1.889 2.280 1.00 0.00 O ATOM 0 H SER A 5 -5.323 2.543 1.864 1.00 0.00 H new ATOM 0 HA SER A 5 -6.809 0.547 3.155 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.067 2.628 1.158 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.847 1.206 0.496 1.00 0.00 H new ATOM 0 HG SER A 5 -9.293 2.461 1.827 1.00 0.00 H new ATOM 56 N SER A 6 -5.481 -0.597 0.421 1.00 0.00 N ATOM 57 CA SER A 6 -5.285 -1.866 -0.339 1.00 0.00 C ATOM 58 C SER A 6 -4.012 -2.576 0.123 1.00 0.00 C ATOM 59 O SER A 6 -2.936 -2.012 0.116 1.00 0.00 O ATOM 60 CB SER A 6 -5.152 -1.439 -1.798 1.00 0.00 C ATOM 61 OG SER A 6 -5.925 -2.311 -2.614 1.00 0.00 O ATOM 0 H SER A 6 -4.901 0.185 0.117 1.00 0.00 H new ATOM 0 HA SER A 6 -6.110 -2.563 -0.188 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.492 -0.411 -1.921 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.106 -1.468 -2.104 1.00 0.00 H new ATOM 0 HG SER A 6 -5.844 -2.039 -3.552 1.00 0.00 H new ATOM 67 N LYS A 7 -4.124 -3.816 0.516 1.00 0.00 N ATOM 68 CA LYS A 7 -2.917 -4.565 0.966 1.00 0.00 C ATOM 69 C LYS A 7 -1.804 -4.401 -0.067 1.00 0.00 C ATOM 70 O LYS A 7 -0.635 -4.377 0.261 1.00 0.00 O ATOM 71 CB LYS A 7 -3.360 -6.026 1.050 1.00 0.00 C ATOM 72 CG LYS A 7 -2.144 -6.912 1.326 1.00 0.00 C ATOM 73 CD LYS A 7 -2.143 -8.099 0.359 1.00 0.00 C ATOM 74 CE LYS A 7 -1.122 -9.138 0.831 1.00 0.00 C ATOM 75 NZ LYS A 7 -1.895 -10.403 0.966 1.00 0.00 N ATOM 0 H LYS A 7 -4.998 -4.342 0.545 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.533 -4.208 1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.100 -6.148 1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.838 -6.326 0.118 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.227 -6.335 1.210 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.168 -7.269 2.356 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.137 -8.545 0.312 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.897 -7.762 -0.648 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.309 -9.247 0.113 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.672 -8.847 1.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.263 -11.164 1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.658 -10.271 1.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.305 -10.659 0.045 1.00 0.00 H new ATOM 89 N TRP A 8 -2.164 -4.280 -1.314 1.00 0.00 N ATOM 90 CA TRP A 8 -1.134 -4.106 -2.373 1.00 0.00 C ATOM 91 C TRP A 8 -0.265 -2.892 -2.045 1.00 0.00 C ATOM 92 O TRP A 8 0.943 -2.984 -1.971 1.00 0.00 O ATOM 93 CB TRP A 8 -1.927 -3.870 -3.660 1.00 0.00 C ATOM 94 CG TRP A 8 -0.990 -3.506 -4.767 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.332 -4.392 -5.549 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.598 -2.180 -5.232 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.438 -3.695 -6.464 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.309 -2.330 -6.308 1.00 0.00 C ATOM 99 CE3 TRP A 8 -0.937 -0.876 -4.828 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.860 -1.228 -6.960 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.383 0.237 -5.483 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.514 0.060 -6.547 1.00 0.00 C ATOM 0 H TRP A 8 -3.129 -4.294 -1.645 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.470 -4.966 -2.461 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.487 -4.767 -3.924 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.655 -3.073 -3.509 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.397 -5.467 -5.472 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.029 -4.137 -7.168 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.627 -0.729 -4.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.550 -1.370 -7.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.649 1.234 -5.165 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.937 0.919 -7.046 1.00 0.00 H new ATOM 113 N CYS A 9 -0.874 -1.757 -1.837 1.00 0.00 N ATOM 114 CA CYS A 9 -0.083 -0.538 -1.504 1.00 0.00 C ATOM 115 C CYS A 9 0.866 -0.833 -0.342 1.00 0.00 C ATOM 116 O CYS A 9 2.053 -0.583 -0.410 1.00 0.00 O ATOM 117 CB CYS A 9 -1.126 0.498 -1.085 1.00 0.00 C ATOM 118 SG CYS A 9 -0.299 1.999 -0.505 1.00 0.00 S ATOM 0 H CYS A 9 -1.884 -1.621 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 9 0.527 -0.195 -2.339 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.778 0.733 -1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.759 0.092 -0.296 1.00 0.00 H new ATOM 123 N ARG A 10 0.341 -1.358 0.725 1.00 0.00 N ATOM 124 CA ARG A 10 1.186 -1.671 1.909 1.00 0.00 C ATOM 125 C ARG A 10 2.252 -2.722 1.568 1.00 0.00 C ATOM 126 O ARG A 10 3.311 -2.756 2.164 1.00 0.00 O ATOM 127 CB ARG A 10 0.199 -2.231 2.932 1.00 0.00 C ATOM 128 CG ARG A 10 -0.737 -1.118 3.406 1.00 0.00 C ATOM 129 CD ARG A 10 -2.142 -1.688 3.613 1.00 0.00 C ATOM 130 NE ARG A 10 -1.941 -2.905 4.447 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.871 -3.821 4.506 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.979 -3.676 3.832 1.00 0.00 N ATOM 133 NH2 ARG A 10 -2.691 -4.885 5.240 1.00 0.00 N ATOM 0 H ARG A 10 -0.648 -1.587 0.830 1.00 0.00 H new ATOM 0 HA ARG A 10 1.726 -0.797 2.271 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.379 -3.042 2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.739 -2.652 3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.366 -0.688 4.337 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.764 -0.313 2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.791 -0.969 4.113 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.613 -1.934 2.661 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.075 -3.024 4.973 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.121 -2.846 3.257 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.703 -4.393 3.880 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.825 -5.001 5.767 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.416 -5.601 5.287 1.00 0.00 H new ATOM 147 N ASP A 11 1.977 -3.595 0.636 1.00 0.00 N ATOM 148 CA ASP A 11 2.975 -4.653 0.291 1.00 0.00 C ATOM 149 C ASP A 11 3.761 -4.302 -0.980 1.00 0.00 C ATOM 150 O ASP A 11 4.763 -4.919 -1.282 1.00 0.00 O ATOM 151 CB ASP A 11 2.139 -5.915 0.070 1.00 0.00 C ATOM 152 CG ASP A 11 2.628 -7.023 1.004 1.00 0.00 C ATOM 153 OD1 ASP A 11 3.771 -7.428 0.863 1.00 0.00 O ATOM 154 OD2 ASP A 11 1.853 -7.449 1.844 1.00 0.00 O ATOM 0 H ASP A 11 1.110 -3.623 0.100 1.00 0.00 H new ATOM 0 HA ASP A 11 3.720 -4.771 1.078 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.086 -5.704 0.259 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.218 -6.239 -0.968 1.00 0.00 H new ATOM 159 N HIS A 12 3.323 -3.330 -1.733 1.00 0.00 N ATOM 160 CA HIS A 12 4.068 -2.974 -2.980 1.00 0.00 C ATOM 161 C HIS A 12 4.859 -1.679 -2.785 1.00 0.00 C ATOM 162 O HIS A 12 6.012 -1.586 -3.156 1.00 0.00 O ATOM 163 CB HIS A 12 2.994 -2.789 -4.055 1.00 0.00 C ATOM 164 CG HIS A 12 2.705 -4.114 -4.701 1.00 0.00 C ATOM 165 ND1 HIS A 12 2.909 -4.338 -6.054 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.231 -5.297 -4.194 1.00 0.00 C ATOM 167 CE1 HIS A 12 2.562 -5.613 -6.311 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.141 -6.243 -5.210 1.00 0.00 N ATOM 0 H HIS A 12 2.491 -2.771 -1.544 1.00 0.00 H new ATOM 0 HA HIS A 12 4.789 -3.744 -3.254 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.085 -2.382 -3.611 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.332 -2.072 -4.804 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.967 -5.468 -3.161 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.617 -6.071 -7.288 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.823 -7.209 -5.132 1.00 0.00 H new ATOM 176 N SER A 13 4.250 -0.677 -2.214 1.00 0.00 N ATOM 177 CA SER A 13 4.973 0.611 -2.007 1.00 0.00 C ATOM 178 C SER A 13 5.620 0.647 -0.621 1.00 0.00 C ATOM 179 O SER A 13 5.480 -0.266 0.168 1.00 0.00 O ATOM 180 CB SER A 13 3.898 1.689 -2.120 1.00 0.00 C ATOM 181 OG SER A 13 3.166 1.498 -3.323 1.00 0.00 O ATOM 0 H SER A 13 3.286 -0.693 -1.882 1.00 0.00 H new ATOM 0 HA SER A 13 5.775 0.751 -2.732 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.228 1.642 -1.262 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.356 2.678 -2.113 1.00 0.00 H new ATOM 0 HG SER A 13 2.325 1.999 -3.277 1.00 0.00 H new ATOM 187 N ARG A 14 6.327 1.701 -0.321 1.00 0.00 N ATOM 188 CA ARG A 14 6.985 1.808 1.011 1.00 0.00 C ATOM 189 C ARG A 14 6.554 3.102 1.706 1.00 0.00 C ATOM 190 O ARG A 14 7.113 3.495 2.711 1.00 0.00 O ATOM 191 CB ARG A 14 8.484 1.832 0.708 1.00 0.00 C ATOM 192 CG ARG A 14 8.826 3.102 -0.073 1.00 0.00 C ATOM 193 CD ARG A 14 10.015 3.800 0.588 1.00 0.00 C ATOM 194 NE ARG A 14 9.412 4.839 1.468 1.00 0.00 N ATOM 195 CZ ARG A 14 10.112 5.364 2.437 1.00 0.00 C ATOM 196 NH1 ARG A 14 11.342 4.980 2.642 1.00 0.00 N ATOM 197 NH2 ARG A 14 9.580 6.276 3.204 1.00 0.00 N ATOM 0 H ARG A 14 6.478 2.495 -0.943 1.00 0.00 H new ATOM 0 HA ARG A 14 6.718 0.986 1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.054 1.799 1.636 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.763 0.951 0.130 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.065 2.853 -1.107 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.965 3.770 -0.097 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.616 3.096 1.163 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.674 4.247 -0.156 1.00 0.00 H new ATOM 0 HE ARG A 14 8.450 5.141 1.313 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.760 4.267 2.044 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.885 5.393 3.400 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.619 6.578 3.046 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.126 6.687 3.961 1.00 0.00 H new ATOM 211 N CYS A 15 5.562 3.768 1.179 1.00 0.00 N ATOM 212 CA CYS A 15 5.094 5.034 1.809 1.00 0.00 C ATOM 213 C CYS A 15 4.082 4.731 2.915 1.00 0.00 C ATOM 214 O CYS A 15 3.825 5.547 3.776 1.00 0.00 O ATOM 215 CB CYS A 15 4.430 5.813 0.673 1.00 0.00 C ATOM 216 SG CYS A 15 2.942 4.937 0.131 1.00 0.00 S ATOM 0 H CYS A 15 5.056 3.489 0.339 1.00 0.00 H new ATOM 0 HA CYS A 15 5.907 5.594 2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.172 6.817 1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.124 5.924 -0.160 1.00 0.00 H new ATOM 0 HG CYS A 15 2.376 5.599 -0.833 1.00 0.00 H new ATOM 221 N CYS A 16 3.503 3.561 2.899 1.00 0.00 N ATOM 222 CA CYS A 16 2.509 3.209 3.951 1.00 0.00 C ATOM 223 C CYS A 16 3.219 2.944 5.281 1.00 0.00 C ATOM 224 O CYS A 16 2.651 3.132 6.338 1.00 0.00 O ATOM 225 CB CYS A 16 1.826 1.939 3.444 1.00 0.00 C ATOM 226 SG CYS A 16 0.256 1.715 4.315 1.00 0.00 S ATOM 0 H CYS A 16 3.676 2.835 2.204 1.00 0.00 H new ATOM 0 HA CYS A 16 1.793 4.012 4.128 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.652 2.010 2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.471 1.076 3.606 1.00 0.00 H new