USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 : 1 1 CYS N :NH3+ -115:sc= 0.16 (180deg=0) USER MOD Single : 1 2 ASN : amide:sc= -0.0108 X(o=-0.011,f=-0.081) USER MOD Single : 1 4 SER OG : rot 180:sc= 0 USER MOD Single : 1 10 HIS : no HD1:sc= -0.0737 X(o=-0.074,f=0) USER MOD Single : 1 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 12.422 18.314 13.087 1.00 0.00 N ATOM 2 CA CYS 1 1 13.455 19.372 13.148 1.00 0.00 C ATOM 3 C CYS 1 1 14.785 18.843 12.738 1.00 0.00 C ATOM 4 O CYS 1 1 14.914 17.656 12.440 1.00 0.00 O ATOM 5 CB CYS 1 1 13.414 19.977 14.562 1.00 0.00 C ATOM 6 SG CYS 1 1 14.460 21.412 14.939 1.00 0.00 S ATOM 0 H1 CYS 1 1 11.721 18.555 12.358 1.00 0.00 H new ATOM 0 H2 CYS 1 1 12.869 17.405 12.850 1.00 0.00 H new ATOM 0 H3 CYS 1 1 11.949 18.237 14.010 1.00 0.00 H new ATOM 0 HA CYS 1 1 13.256 20.173 12.436 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 12.382 20.260 14.769 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 13.675 19.186 15.265 1.00 0.00 H new ATOM 13 N ASN 1 2 15.838 19.678 12.678 1.00 0.00 N ATOM 14 CA ASN 1 2 17.127 19.195 12.292 1.00 0.00 C ATOM 15 C ASN 1 2 17.797 18.637 13.500 1.00 0.00 C ATOM 16 O ASN 1 2 18.771 19.164 14.035 1.00 0.00 O ATOM 17 CB ASN 1 2 18.034 20.145 11.490 1.00 0.00 C ATOM 18 CG ASN 1 2 18.023 21.564 12.041 1.00 0.00 C ATOM 19 OD1 ASN 1 2 17.260 22.410 11.579 1.00 0.00 O ATOM 20 ND2 ASN 1 2 18.906 21.875 13.029 1.00 0.00 N ATOM 0 H ASN 1 2 15.799 20.674 12.894 1.00 0.00 H new ATOM 0 HA ASN 1 2 16.944 18.421 11.546 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 19.055 19.763 11.500 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 17.709 20.160 10.450 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 18.943 22.825 13.400 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 19.531 21.158 13.399 1.00 0.00 H new ATOM 27 N CYS 1 3 17.279 17.508 14.016 1.00 0.00 N ATOM 28 CA CYS 1 3 17.786 16.820 15.162 1.00 0.00 C ATOM 29 C CYS 1 3 18.842 15.863 14.727 1.00 0.00 C ATOM 30 O CYS 1 3 18.790 14.652 14.938 1.00 0.00 O ATOM 31 CB CYS 1 3 16.666 16.169 15.991 1.00 0.00 C ATOM 32 SG CYS 1 3 17.287 15.414 17.521 1.00 0.00 S ATOM 0 H CYS 1 3 16.462 17.051 13.611 1.00 0.00 H new ATOM 0 HA CYS 1 3 18.245 17.537 15.843 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 15.917 16.921 16.238 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.168 15.408 15.390 1.00 0.00 H new ATOM 37 N SER 1 4 19.885 16.401 14.071 1.00 0.00 N ATOM 38 CA SER 1 4 21.070 15.696 13.689 1.00 0.00 C ATOM 39 C SER 1 4 22.047 15.812 14.808 1.00 0.00 C ATOM 40 O SER 1 4 21.893 16.619 15.723 1.00 0.00 O ATOM 41 CB SER 1 4 21.659 16.257 12.384 1.00 0.00 C ATOM 42 OG SER 1 4 20.697 16.238 11.339 1.00 0.00 O ATOM 0 H SER 1 4 19.903 17.382 13.792 1.00 0.00 H new ATOM 0 HA SER 1 4 20.834 14.649 13.499 1.00 0.00 H new ATOM 0 HB2 SER 1 4 22.004 17.278 12.546 1.00 0.00 H new ATOM 0 HB3 SER 1 4 22.529 15.669 12.092 1.00 0.00 H new ATOM 0 HG SER 1 4 21.096 16.601 10.521 1.00 0.00 H new ATOM 48 N ARG 1 5 23.110 14.988 14.821 1.00 0.00 N ATOM 49 CA ARG 1 5 24.058 14.926 15.889 1.00 0.00 C ATOM 50 C ARG 1 5 24.829 16.187 16.082 1.00 0.00 C ATOM 51 O ARG 1 5 25.086 16.617 17.206 1.00 0.00 O ATOM 52 CB ARG 1 5 24.977 13.709 15.685 1.00 0.00 C ATOM 53 CG ARG 1 5 26.059 13.469 16.740 1.00 0.00 C ATOM 54 CD ARG 1 5 26.781 12.129 16.577 1.00 0.00 C ATOM 55 NE ARG 1 5 27.881 12.075 17.581 1.00 0.00 N ATOM 56 CZ ARG 1 5 27.886 11.238 18.660 1.00 0.00 C ATOM 57 NH1 ARG 1 5 26.750 10.652 19.137 1.00 0.00 N ATOM 58 NH2 ARG 1 5 29.062 10.996 19.309 1.00 0.00 N ATOM 0 H ARG 1 5 23.317 14.341 14.060 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.500 14.804 16.817 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 24.352 12.818 15.633 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.466 13.813 14.716 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 26.790 14.276 16.690 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 25.606 13.511 17.730 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 26.087 11.302 16.726 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 27.181 12.032 15.568 1.00 0.00 H new ATOM 0 HE ARG 1 5 28.677 12.700 17.455 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 25.854 10.833 18.685 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 26.797 10.033 19.946 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 29.923 11.438 18.987 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 29.080 10.373 20.116 1.00 0.00 H new ATOM 72 N TRP 1 6 25.201 16.885 14.994 1.00 0.00 N ATOM 73 CA TRP 1 6 25.866 18.148 15.064 1.00 0.00 C ATOM 74 C TRP 1 6 24.903 19.279 14.945 1.00 0.00 C ATOM 75 O TRP 1 6 25.058 20.176 14.118 1.00 0.00 O ATOM 76 CB TRP 1 6 27.016 18.215 14.044 1.00 0.00 C ATOM 77 CG TRP 1 6 28.388 18.254 14.671 1.00 0.00 C ATOM 78 CD1 TRP 1 6 29.453 17.400 14.651 1.00 0.00 C ATOM 79 CD2 TRP 1 6 28.803 19.394 15.447 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.514 17.951 15.319 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.136 19.177 15.816 1.00 0.00 C ATOM 82 CE3 TRP 1 6 28.136 20.534 15.802 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 30.817 20.120 16.534 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 28.839 21.479 16.511 1.00 0.00 C ATOM 85 CH2 TRP 1 6 30.152 21.277 16.868 1.00 0.00 C ATOM 0 H TRP 1 6 25.035 16.562 14.041 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.319 18.249 16.050 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.954 17.350 13.384 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.886 19.101 13.422 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 29.458 16.430 14.177 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 31.433 17.523 15.430 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 27.100 20.686 15.536 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 31.844 19.962 16.829 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 28.350 22.400 16.794 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 30.672 22.044 17.423 1.00 0.00 H new ATOM 96 N ALA 1 7 23.858 19.328 15.791 1.00 0.00 N ATOM 97 CA ALA 1 7 22.930 20.414 15.822 1.00 0.00 C ATOM 98 C ALA 1 7 23.449 21.623 16.520 1.00 0.00 C ATOM 99 O ALA 1 7 23.243 21.839 17.713 1.00 0.00 O ATOM 100 CB ALA 1 7 21.585 19.980 16.429 1.00 0.00 C ATOM 0 H ALA 1 7 23.654 18.594 16.470 1.00 0.00 H new ATOM 0 HA ALA 1 7 22.777 20.699 14.781 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 20.900 20.828 16.439 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.158 19.176 15.830 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 21.742 19.629 17.449 1.00 0.00 H new ATOM 106 N ARG 1 8 24.159 22.498 15.785 1.00 0.00 N ATOM 107 CA ARG 1 8 24.810 23.649 16.330 1.00 0.00 C ATOM 108 C ARG 1 8 23.882 24.783 16.601 1.00 0.00 C ATOM 109 O ARG 1 8 23.988 25.492 17.600 1.00 0.00 O ATOM 110 CB ARG 1 8 25.990 24.043 15.425 1.00 0.00 C ATOM 111 CG ARG 1 8 25.691 24.711 14.080 1.00 0.00 C ATOM 112 CD ARG 1 8 27.035 25.036 13.423 1.00 0.00 C ATOM 113 NE ARG 1 8 26.809 26.060 12.364 1.00 0.00 N ATOM 114 CZ ARG 1 8 27.796 26.908 11.950 1.00 0.00 C ATOM 115 NH1 ARG 1 8 29.075 26.773 12.411 1.00 0.00 N ATOM 116 NH2 ARG 1 8 27.522 27.906 11.062 1.00 0.00 N ATOM 0 H ARG 1 8 24.284 22.401 14.777 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.198 23.384 17.313 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 26.633 24.716 15.993 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 26.569 23.142 15.225 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 25.103 24.049 13.445 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 25.104 25.618 14.224 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 27.739 25.409 14.166 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 27.473 24.136 12.992 1.00 0.00 H new ATOM 0 HE ARG 1 8 25.887 26.130 11.934 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 29.303 26.031 13.073 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 29.802 27.414 12.093 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 26.575 28.023 10.703 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 28.264 28.536 10.757 1.00 0.00 H new ATOM 130 N ASP 1 9 22.909 24.954 15.688 1.00 0.00 N ATOM 131 CA ASP 1 9 21.949 26.012 15.630 1.00 0.00 C ATOM 132 C ASP 1 9 20.982 26.069 16.762 1.00 0.00 C ATOM 133 O ASP 1 9 20.932 25.209 17.640 1.00 0.00 O ATOM 134 CB ASP 1 9 21.161 25.880 14.315 1.00 0.00 C ATOM 135 CG ASP 1 9 22.081 25.881 13.103 1.00 0.00 C ATOM 136 OD1 ASP 1 9 22.661 24.814 12.766 1.00 0.00 O ATOM 137 OD2 ASP 1 9 22.195 26.942 12.433 1.00 0.00 O ATOM 0 H ASP 1 9 22.785 24.291 14.923 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.524 26.936 15.694 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 20.581 24.958 14.330 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.450 26.702 14.233 1.00 0.00 H new ATOM 142 N HIS 1 10 20.137 27.115 16.790 1.00 0.00 N ATOM 143 CA HIS 1 10 19.140 27.297 17.799 1.00 0.00 C ATOM 144 C HIS 1 10 17.978 26.372 17.671 1.00 0.00 C ATOM 145 O HIS 1 10 17.326 26.055 18.664 1.00 0.00 O ATOM 146 CB HIS 1 10 18.614 28.737 17.930 1.00 0.00 C ATOM 147 CG HIS 1 10 19.699 29.744 18.170 1.00 0.00 C ATOM 148 ND1 HIS 1 10 19.451 31.099 18.262 1.00 0.00 N ATOM 149 CD2 HIS 1 10 20.992 29.571 18.555 1.00 0.00 C ATOM 150 CE1 HIS 1 10 20.598 31.674 18.713 1.00 0.00 C ATOM 151 NE2 HIS 1 10 21.552 30.783 18.907 1.00 0.00 N ATOM 0 H HIS 1 10 20.148 27.856 16.090 1.00 0.00 H new ATOM 0 HA HIS 1 10 19.687 27.054 18.710 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 18.075 29.004 17.021 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 17.898 28.782 18.751 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 21.507 28.622 18.582 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 20.714 32.733 18.891 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 22.499 30.953 19.244 1.00 0.00 H new ATOM 159 N SER 1 11 17.711 25.859 16.458 1.00 0.00 N ATOM 160 CA SER 1 11 16.773 24.825 16.149 1.00 0.00 C ATOM 161 C SER 1 11 17.126 23.486 16.698 1.00 0.00 C ATOM 162 O SER 1 11 17.284 22.510 15.966 1.00 0.00 O ATOM 163 CB SER 1 11 16.624 24.634 14.630 1.00 0.00 C ATOM 164 OG SER 1 11 16.278 25.861 14.004 1.00 0.00 O ATOM 0 H SER 1 11 18.192 26.197 15.624 1.00 0.00 H new ATOM 0 HA SER 1 11 15.851 25.172 16.616 1.00 0.00 H new ATOM 0 HB2 SER 1 11 17.557 24.257 14.212 1.00 0.00 H new ATOM 0 HB3 SER 1 11 15.858 23.886 14.425 1.00 0.00 H new ATOM 0 HG SER 1 11 16.189 25.722 13.038 1.00 0.00 H new ATOM 170 N ARG 1 12 17.260 23.356 18.031 1.00 0.00 N ATOM 171 CA ARG 1 12 17.539 22.129 18.708 1.00 0.00 C ATOM 172 C ARG 1 12 16.257 21.595 19.247 1.00 0.00 C ATOM 173 O ARG 1 12 16.013 21.484 20.447 1.00 0.00 O ATOM 174 CB ARG 1 12 18.586 22.257 19.827 1.00 0.00 C ATOM 175 CG ARG 1 12 18.997 20.925 20.460 1.00 0.00 C ATOM 176 CD ARG 1 12 20.099 21.088 21.508 1.00 0.00 C ATOM 177 NE ARG 1 12 21.399 21.145 20.783 1.00 0.00 N ATOM 178 CZ ARG 1 12 22.246 20.081 20.658 1.00 0.00 C ATOM 179 NH1 ARG 1 12 22.021 18.875 21.255 1.00 0.00 N ATOM 180 NH2 ARG 1 12 23.353 20.197 19.867 1.00 0.00 N ATOM 0 H ARG 1 12 17.169 24.148 18.667 1.00 0.00 H new ATOM 0 HA ARG 1 12 17.980 21.443 17.984 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 19.474 22.744 19.424 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 18.191 22.909 20.606 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 18.125 20.463 20.923 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 19.340 20.246 19.679 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 19.944 21.997 22.090 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 20.087 20.254 22.210 1.00 0.00 H new ATOM 0 HE ARG 1 12 21.672 22.030 20.355 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 21.188 18.737 21.827 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 22.686 18.112 21.129 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 23.540 21.072 19.377 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 23.993 19.409 19.766 1.00 0.00 H new ATOM 194 N CYS 1 13 15.324 21.246 18.341 1.00 0.00 N ATOM 195 CA CYS 1 13 13.977 20.909 18.680 1.00 0.00 C ATOM 196 C CYS 1 13 13.798 19.510 19.161 1.00 0.00 C ATOM 197 O CYS 1 13 12.679 19.124 19.494 1.00 0.00 O ATOM 198 CB CYS 1 13 12.981 21.101 17.524 1.00 0.00 C ATOM 199 SG CYS 1 13 13.355 22.407 16.319 1.00 0.00 S ATOM 0 H CYS 1 13 15.515 21.197 17.340 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.765 21.610 19.487 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.901 20.157 16.986 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 12.000 21.307 17.953 1.00 0.00 H new ATOM 204 N CYS 1 14 14.876 18.706 19.176 1.00 0.00 N ATOM 205 CA CYS 1 14 14.901 17.309 19.480 1.00 0.00 C ATOM 206 C CYS 1 14 13.962 16.832 20.579 1.00 0.00 C ATOM 207 O CYS 1 14 14.117 17.257 21.755 1.00 0.00 O ATOM 208 CB CYS 1 14 16.301 16.841 19.913 1.00 0.00 C ATOM 209 SG CYS 1 14 17.627 17.039 18.688 1.00 0.00 S ATOM 210 OXT CYS 1 14 13.068 15.990 20.299 1.00 0.00 O ATOM 0 H CYS 1 14 15.806 19.064 18.957 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.571 16.879 18.534 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 16.582 17.388 20.813 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 16.241 15.787 20.186 1.00 0.00 H new TER 215 CYS 1 14