USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 1 CYS N :NH3+ -146:sc= 0.719 (180deg=0.377) USER MOD Single : A 3 ASN : amide:sc= -1.87 K(o=-1.9,f=-1!) 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= -4.71! K(o=-4.7!,f=-2.7) USER MOD Single : A 13 SER OG : rot 160:sc= -1.66! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.524 8.384 -3.915 1.00 0.00 N ATOM 2 CA CYS A 1 1.692 6.908 -4.047 1.00 0.00 C ATOM 3 C CYS A 1 0.341 6.206 -3.881 1.00 0.00 C ATOM 4 O CYS A 1 -0.697 6.836 -3.855 1.00 0.00 O ATOM 5 CB CYS A 1 2.646 6.515 -2.919 1.00 0.00 C ATOM 6 SG CYS A 1 1.954 7.042 -1.332 1.00 0.00 S ATOM 0 H1 CYS A 1 2.196 8.868 -4.545 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.553 8.648 -4.177 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.706 8.668 -2.931 1.00 0.00 H new ATOM 0 HA CYS A 1 2.080 6.621 -5.025 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.802 5.436 -2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.620 6.978 -3.075 1.00 0.00 H new ATOM 11 N CYS A 2 0.348 4.906 -3.769 1.00 0.00 N ATOM 12 CA CYS A 2 -0.934 4.165 -3.605 1.00 0.00 C ATOM 13 C CYS A 2 -1.515 4.411 -2.212 1.00 0.00 C ATOM 14 O CYS A 2 -0.864 4.958 -1.343 1.00 0.00 O ATOM 15 CB CYS A 2 -0.567 2.690 -3.784 1.00 0.00 C ATOM 16 SG CYS A 2 0.748 2.247 -2.622 1.00 0.00 S ATOM 0 H CYS A 2 1.186 4.325 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.690 4.485 -4.322 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.443 2.064 -3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.239 2.508 -4.807 1.00 0.00 H new ATOM 21 N ASN A 3 -2.734 4.008 -1.994 1.00 0.00 N ATOM 22 CA ASN A 3 -3.363 4.215 -0.657 1.00 0.00 C ATOM 23 C ASN A 3 -3.100 3.006 0.244 1.00 0.00 C ATOM 24 O ASN A 3 -3.056 1.879 -0.208 1.00 0.00 O ATOM 25 CB ASN A 3 -4.860 4.357 -0.939 1.00 0.00 C ATOM 26 CG ASN A 3 -5.342 3.164 -1.765 1.00 0.00 C ATOM 27 OD1 ASN A 3 -5.402 3.233 -2.977 1.00 0.00 O ATOM 28 ND2 ASN A 3 -5.691 2.063 -1.158 1.00 0.00 N ATOM 0 H ASN A 3 -3.325 3.543 -2.684 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.961 5.088 -0.143 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.413 4.410 -0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.053 5.286 -1.476 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.014 1.262 -1.701 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.641 2.004 -0.141 1.00 0.00 H new ATOM 35 N CYS A 4 -2.925 3.233 1.517 1.00 0.00 N ATOM 36 CA CYS A 4 -2.665 2.098 2.448 1.00 0.00 C ATOM 37 C CYS A 4 -3.932 1.258 2.624 1.00 0.00 C ATOM 38 O CYS A 4 -3.911 0.205 3.231 1.00 0.00 O ATOM 39 CB CYS A 4 -2.270 2.757 3.770 1.00 0.00 C ATOM 40 SG CYS A 4 -0.507 3.163 3.738 1.00 0.00 S ATOM 0 H CYS A 4 -2.951 4.155 1.953 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.890 1.427 2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.859 3.660 3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.485 2.086 4.602 1.00 0.00 H new ATOM 45 N SER A 5 -5.036 1.716 2.101 1.00 0.00 N ATOM 46 CA SER A 5 -6.305 0.944 2.241 1.00 0.00 C ATOM 47 C SER A 5 -6.250 -0.328 1.390 1.00 0.00 C ATOM 48 O SER A 5 -7.113 -1.179 1.473 1.00 0.00 O ATOM 49 CB SER A 5 -7.395 1.882 1.730 1.00 0.00 C ATOM 50 OG SER A 5 -8.278 2.201 2.799 1.00 0.00 O ATOM 0 H SER A 5 -5.115 2.591 1.583 1.00 0.00 H new ATOM 0 HA SER A 5 -6.485 0.629 3.269 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.949 2.791 1.327 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.946 1.410 0.916 1.00 0.00 H new ATOM 0 HG SER A 5 -8.979 2.805 2.475 1.00 0.00 H new ATOM 56 N SER A 6 -5.244 -0.462 0.569 1.00 0.00 N ATOM 57 CA SER A 6 -5.140 -1.679 -0.287 1.00 0.00 C ATOM 58 C SER A 6 -3.957 -2.542 0.156 1.00 0.00 C ATOM 59 O SER A 6 -2.830 -2.091 0.206 1.00 0.00 O ATOM 60 CB SER A 6 -4.917 -1.149 -1.703 1.00 0.00 C ATOM 61 OG SER A 6 -6.099 -1.343 -2.467 1.00 0.00 O ATOM 0 H SER A 6 -4.491 0.217 0.454 1.00 0.00 H new ATOM 0 HA SER A 6 -6.029 -2.306 -0.221 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.660 -0.090 -1.671 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.079 -1.667 -2.170 1.00 0.00 H new ATOM 0 HG SER A 6 -5.961 -1.003 -3.376 1.00 0.00 H new ATOM 67 N LYS A 7 -4.204 -3.785 0.473 1.00 0.00 N ATOM 68 CA LYS A 7 -3.095 -4.680 0.907 1.00 0.00 C ATOM 69 C LYS A 7 -1.950 -4.614 -0.110 1.00 0.00 C ATOM 70 O LYS A 7 -0.789 -4.622 0.249 1.00 0.00 O ATOM 71 CB LYS A 7 -3.726 -6.078 0.957 1.00 0.00 C ATOM 72 CG LYS A 7 -2.663 -7.154 0.713 1.00 0.00 C ATOM 73 CD LYS A 7 -2.718 -7.595 -0.750 1.00 0.00 C ATOM 74 CE LYS A 7 -2.951 -9.107 -0.820 1.00 0.00 C ATOM 75 NZ LYS A 7 -1.890 -9.617 -1.733 1.00 0.00 N ATOM 0 H LYS A 7 -5.127 -4.219 0.450 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.668 -4.401 1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.197 -6.237 1.927 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.511 -6.156 0.205 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.673 -6.764 0.950 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.835 -8.007 1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.519 -7.069 -1.270 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.787 -7.336 -1.254 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.876 -9.564 0.167 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.945 -9.336 -1.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.983 -10.648 -1.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.990 -9.169 -2.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.955 -9.390 -1.339 1.00 0.00 H new ATOM 89 N TRP A 8 -2.267 -4.540 -1.373 1.00 0.00 N ATOM 90 CA TRP A 8 -1.190 -4.462 -2.399 1.00 0.00 C ATOM 91 C TRP A 8 -0.302 -3.252 -2.111 1.00 0.00 C ATOM 92 O TRP A 8 0.893 -3.372 -1.937 1.00 0.00 O ATOM 93 CB TRP A 8 -1.910 -4.293 -3.736 1.00 0.00 C ATOM 94 CG TRP A 8 -0.916 -3.897 -4.782 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.139 -4.758 -5.478 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.577 -2.563 -5.258 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.656 -4.037 -6.351 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.421 -2.679 -6.253 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.036 -1.275 -4.926 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.948 -1.559 -6.897 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.508 -0.144 -5.573 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.481 -0.287 -6.556 1.00 0.00 C ATOM 0 H TRP A 8 -3.220 -4.530 -1.737 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.552 -5.346 -2.401 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.402 -5.224 -4.018 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.688 -3.534 -3.651 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.139 -5.833 -5.370 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.333 -4.456 -6.989 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.798 -1.155 -4.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.711 -1.674 -7.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.866 0.841 -5.311 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.882 0.586 -7.050 1.00 0.00 H new ATOM 113 N CYS A 9 -0.884 -2.086 -2.046 1.00 0.00 N ATOM 114 CA CYS A 9 -0.075 -0.871 -1.754 1.00 0.00 C ATOM 115 C CYS A 9 0.864 -1.156 -0.583 1.00 0.00 C ATOM 116 O CYS A 9 2.062 -0.982 -0.673 1.00 0.00 O ATOM 117 CB CYS A 9 -1.096 0.199 -1.369 1.00 0.00 C ATOM 118 SG CYS A 9 -0.235 1.730 -0.935 1.00 0.00 S ATOM 0 H CYS A 9 -1.882 -1.923 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 9 0.539 -0.560 -2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.781 0.377 -2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.697 -0.144 -0.527 1.00 0.00 H new ATOM 123 N ARG A 10 0.325 -1.602 0.514 1.00 0.00 N ATOM 124 CA ARG A 10 1.178 -1.907 1.691 1.00 0.00 C ATOM 125 C ARG A 10 2.253 -2.929 1.313 1.00 0.00 C ATOM 126 O ARG A 10 3.345 -2.923 1.847 1.00 0.00 O ATOM 127 CB ARG A 10 0.214 -2.498 2.716 1.00 0.00 C ATOM 128 CG ARG A 10 -0.666 -1.385 3.289 1.00 0.00 C ATOM 129 CD ARG A 10 -2.013 -1.968 3.720 1.00 0.00 C ATOM 130 NE ARG A 10 -1.669 -3.104 4.620 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.587 -3.643 5.376 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.813 -3.194 5.342 1.00 0.00 N ATOM 133 NH2 ARG A 10 -2.279 -4.633 6.168 1.00 0.00 N ATOM 0 H ARG A 10 -0.673 -1.769 0.646 1.00 0.00 H new ATOM 0 HA ARG A 10 1.699 -1.028 2.071 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.406 -3.263 2.249 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.771 -2.985 3.517 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.171 -0.918 4.140 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.818 -0.606 2.542 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.618 -1.224 4.237 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.590 -2.306 2.860 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.714 -3.462 4.646 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.056 -2.420 4.724 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.528 -3.617 5.934 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.322 -4.985 6.196 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.995 -5.055 6.759 1.00 0.00 H new ATOM 147 N ASP A 11 1.949 -3.811 0.399 1.00 0.00 N ATOM 148 CA ASP A 11 2.950 -4.838 -0.008 1.00 0.00 C ATOM 149 C ASP A 11 3.627 -4.450 -1.328 1.00 0.00 C ATOM 150 O ASP A 11 4.249 -5.270 -1.974 1.00 0.00 O ATOM 151 CB ASP A 11 2.142 -6.124 -0.183 1.00 0.00 C ATOM 152 CG ASP A 11 2.775 -7.245 0.644 1.00 0.00 C ATOM 153 OD1 ASP A 11 3.526 -6.934 1.553 1.00 0.00 O ATOM 154 OD2 ASP A 11 2.497 -8.398 0.353 1.00 0.00 O ATOM 0 H ASP A 11 1.052 -3.864 -0.083 1.00 0.00 H new ATOM 0 HA ASP A 11 3.746 -4.944 0.729 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.111 -5.963 0.133 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.113 -6.407 -1.235 1.00 0.00 H new ATOM 159 N HIS A 12 3.511 -3.216 -1.744 1.00 0.00 N ATOM 160 CA HIS A 12 4.151 -2.812 -3.033 1.00 0.00 C ATOM 161 C HIS A 12 4.671 -1.371 -2.968 1.00 0.00 C ATOM 162 O HIS A 12 4.933 -0.755 -3.982 1.00 0.00 O ATOM 163 CB HIS A 12 3.043 -2.933 -4.078 1.00 0.00 C ATOM 164 CG HIS A 12 3.055 -4.319 -4.662 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.788 -4.638 -5.795 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.432 -5.480 -4.280 1.00 0.00 C ATOM 167 CE1 HIS A 12 3.590 -5.943 -6.052 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.771 -6.505 -5.158 1.00 0.00 N ATOM 0 H HIS A 12 3.007 -2.477 -1.254 1.00 0.00 H new ATOM 0 HA HIS A 12 5.013 -3.437 -3.267 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.074 -2.727 -3.622 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.189 -2.194 -4.865 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.778 -5.583 -3.427 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.038 -6.472 -6.880 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.461 -7.476 -5.126 1.00 0.00 H new ATOM 176 N SER A 13 4.830 -0.827 -1.794 1.00 0.00 N ATOM 177 CA SER A 13 5.340 0.571 -1.690 1.00 0.00 C ATOM 178 C SER A 13 5.899 0.833 -0.290 1.00 0.00 C ATOM 179 O SER A 13 5.970 -0.052 0.538 1.00 0.00 O ATOM 180 CB SER A 13 4.132 1.468 -1.963 1.00 0.00 C ATOM 181 OG SER A 13 2.951 0.678 -2.000 1.00 0.00 O ATOM 0 H SER A 13 4.630 -1.286 -0.905 1.00 0.00 H new ATOM 0 HA SER A 13 6.150 0.760 -2.394 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.049 2.229 -1.187 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.261 1.991 -2.910 1.00 0.00 H new ATOM 0 HG SER A 13 2.170 1.251 -1.851 1.00 0.00 H new ATOM 187 N ARG A 14 6.302 2.047 -0.023 1.00 0.00 N ATOM 188 CA ARG A 14 6.862 2.370 1.321 1.00 0.00 C ATOM 189 C ARG A 14 6.011 3.440 2.009 1.00 0.00 C ATOM 190 O ARG A 14 6.150 3.690 3.190 1.00 0.00 O ATOM 191 CB ARG A 14 8.268 2.902 1.040 1.00 0.00 C ATOM 192 CG ARG A 14 8.171 4.251 0.327 1.00 0.00 C ATOM 193 CD ARG A 14 8.734 5.350 1.231 1.00 0.00 C ATOM 194 NE ARG A 14 9.036 6.484 0.315 1.00 0.00 N ATOM 195 CZ ARG A 14 8.075 7.264 -0.105 1.00 0.00 C ATOM 196 NH1 ARG A 14 6.841 7.049 0.269 1.00 0.00 N ATOM 197 NH2 ARG A 14 8.347 8.258 -0.906 1.00 0.00 N ATOM 0 H ARG A 14 6.267 2.828 -0.678 1.00 0.00 H new ATOM 0 HA ARG A 14 6.875 1.504 1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.820 3.011 1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.820 2.192 0.424 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.725 4.219 -0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.132 4.468 0.077 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.013 5.641 1.995 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.631 5.013 1.751 1.00 0.00 H new ATOM 0 HE ARG A 14 9.996 6.653 0.014 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.625 6.270 0.891 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.094 7.660 -0.061 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.308 8.425 -1.203 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.598 8.868 -1.235 1.00 0.00 H new ATOM 211 N CYS A 15 5.133 4.074 1.282 1.00 0.00 N ATOM 212 CA CYS A 15 4.277 5.128 1.898 1.00 0.00 C ATOM 213 C CYS A 15 3.703 4.634 3.229 1.00 0.00 C ATOM 214 O CYS A 15 3.533 5.394 4.162 1.00 0.00 O ATOM 215 CB CYS A 15 3.157 5.371 0.886 1.00 0.00 C ATOM 216 SG CYS A 15 3.501 6.886 -0.042 1.00 0.00 S ATOM 0 H CYS A 15 4.971 3.908 0.289 1.00 0.00 H new ATOM 0 HA CYS A 15 4.835 6.039 2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.078 4.524 0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.200 5.456 1.400 1.00 0.00 H new ATOM 221 N CYS A 16 3.401 3.368 3.325 1.00 0.00 N ATOM 222 CA CYS A 16 2.837 2.831 4.598 1.00 0.00 C ATOM 223 C CYS A 16 3.967 2.449 5.560 1.00 0.00 C ATOM 224 O CYS A 16 3.763 2.351 6.754 1.00 0.00 O ATOM 225 CB CYS A 16 2.038 1.594 4.188 1.00 0.00 C ATOM 226 SG CYS A 16 0.358 1.718 4.851 1.00 0.00 S ATOM 0 H CYS A 16 3.520 2.683 2.579 1.00 0.00 H new ATOM 0 HA CYS A 16 2.216 3.563 5.115 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.007 1.511 3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.523 0.693 4.563 1.00 0.00 H new HETATM 231 N NH2 A 17 5.164 2.229 5.085 1.00 0.00 N TER 234 NH2 A 17