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+ -106:sc= 0.0792 (180deg=0) USER MOD Single : 1 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 4 SER OG : rot 180:sc= 0 USER MOD Single : 1 10 HIS : no HD1:sc= -0.871 K(o=-0.87,f=0.077) USER MOD Single : 1 11 SER OG : rot -91:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 12.247 17.224 12.584 1.00 0.00 N ATOM 2 CA CYS 1 1 13.085 18.430 12.773 1.00 0.00 C ATOM 3 C CYS 1 1 14.546 18.164 12.649 1.00 0.00 C ATOM 4 O CYS 1 1 14.970 17.011 12.597 1.00 0.00 O ATOM 5 CB CYS 1 1 12.669 19.140 14.072 1.00 0.00 C ATOM 6 SG CYS 1 1 13.340 20.799 14.381 1.00 0.00 S ATOM 0 H1 CYS 1 1 11.782 17.267 11.655 1.00 0.00 H new ATOM 0 H2 CYS 1 1 12.845 16.375 12.633 1.00 0.00 H new ATOM 0 H3 CYS 1 1 11.525 17.183 13.331 1.00 0.00 H new ATOM 0 HA CYS 1 1 12.898 19.120 11.950 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 11.581 19.211 14.081 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 12.954 18.502 14.909 1.00 0.00 H new ATOM 13 N ASN 1 2 15.404 19.197 12.562 1.00 0.00 N ATOM 14 CA ASN 1 2 16.808 18.967 12.426 1.00 0.00 C ATOM 15 C ASN 1 2 17.489 18.826 13.744 1.00 0.00 C ATOM 16 O ASN 1 2 18.477 19.487 14.061 1.00 0.00 O ATOM 17 CB ASN 1 2 17.592 19.970 11.562 1.00 0.00 C ATOM 18 CG ASN 1 2 16.729 20.623 10.491 1.00 0.00 C ATOM 19 OD1 ASN 1 2 16.470 20.013 9.455 1.00 0.00 O ATOM 20 ND2 ASN 1 2 16.275 21.887 10.702 1.00 0.00 N ATOM 0 H ASN 1 2 15.130 20.179 12.585 1.00 0.00 H new ATOM 0 HA ASN 1 2 16.829 18.025 11.878 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 18.015 20.743 12.203 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 18.428 19.458 11.086 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 15.706 22.350 9.993 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 16.503 22.373 11.570 1.00 0.00 H new ATOM 27 N CYS 1 3 17.027 17.865 14.564 1.00 0.00 N ATOM 28 CA CYS 1 3 17.706 17.401 15.734 1.00 0.00 C ATOM 29 C CYS 1 3 18.751 16.419 15.329 1.00 0.00 C ATOM 30 O CYS 1 3 18.721 15.236 15.661 1.00 0.00 O ATOM 31 CB CYS 1 3 16.737 16.825 16.779 1.00 0.00 C ATOM 32 SG CYS 1 3 17.534 16.179 18.278 1.00 0.00 S ATOM 0 H CYS 1 3 16.139 17.390 14.404 1.00 0.00 H new ATOM 0 HA CYS 1 3 18.188 18.247 16.223 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 16.030 17.603 17.066 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.160 16.024 16.317 1.00 0.00 H new ATOM 37 N SER 1 4 19.767 16.874 14.573 1.00 0.00 N ATOM 38 CA SER 1 4 20.881 16.080 14.154 1.00 0.00 C ATOM 39 C SER 1 4 21.890 16.036 15.249 1.00 0.00 C ATOM 40 O SER 1 4 21.783 16.765 16.233 1.00 0.00 O ATOM 41 CB SER 1 4 21.557 16.617 12.881 1.00 0.00 C ATOM 42 OG SER 1 4 20.629 17.270 12.027 1.00 0.00 O ATOM 0 H SER 1 4 19.814 17.837 14.239 1.00 0.00 H new ATOM 0 HA SER 1 4 20.497 15.086 13.926 1.00 0.00 H new ATOM 0 HB2 SER 1 4 22.350 17.313 13.156 1.00 0.00 H new ATOM 0 HB3 SER 1 4 22.028 15.793 12.344 1.00 0.00 H new ATOM 0 HG SER 1 4 21.094 17.600 11.230 1.00 0.00 H new ATOM 48 N ARG 1 5 22.941 15.203 15.143 1.00 0.00 N ATOM 49 CA ARG 1 5 23.961 15.149 16.144 1.00 0.00 C ATOM 50 C ARG 1 5 24.833 16.358 16.134 1.00 0.00 C ATOM 51 O ARG 1 5 25.055 16.969 17.178 1.00 0.00 O ATOM 52 CB ARG 1 5 24.804 13.866 16.064 1.00 0.00 C ATOM 53 CG ARG 1 5 24.052 12.628 16.555 1.00 0.00 C ATOM 54 CD ARG 1 5 24.679 11.302 16.118 1.00 0.00 C ATOM 55 NE ARG 1 5 23.976 10.223 16.869 1.00 0.00 N ATOM 56 CZ ARG 1 5 23.526 9.066 16.299 1.00 0.00 C ATOM 57 NH1 ARG 1 5 23.485 8.871 14.949 1.00 0.00 N ATOM 58 NH2 ARG 1 5 23.108 8.026 17.078 1.00 0.00 N ATOM 0 H ARG 1 5 23.085 14.564 14.361 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.433 15.131 17.097 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 25.119 13.708 15.033 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.709 13.994 16.658 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 24.004 12.653 17.644 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 23.026 12.670 16.189 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 24.570 11.159 15.043 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 25.747 11.290 16.334 1.00 0.00 H new ATOM 0 HE ARG 1 5 23.822 10.357 17.868 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 23.799 9.608 14.318 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 23.140 7.988 14.571 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 23.130 8.109 18.094 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 22.774 7.166 16.644 1.00 0.00 H new ATOM 72 N TRP 1 6 25.303 16.806 14.956 1.00 0.00 N ATOM 73 CA TRP 1 6 26.055 18.012 14.805 1.00 0.00 C ATOM 74 C TRP 1 6 25.155 19.185 14.612 1.00 0.00 C ATOM 75 O TRP 1 6 25.175 19.836 13.569 1.00 0.00 O ATOM 76 CB TRP 1 6 27.110 17.923 13.689 1.00 0.00 C ATOM 77 CG TRP 1 6 28.533 17.898 14.192 1.00 0.00 C ATOM 78 CD1 TRP 1 6 29.553 17.000 14.065 1.00 0.00 C ATOM 79 CD2 TRP 1 6 29.073 19.025 14.909 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.674 17.474 14.692 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.402 18.714 15.219 1.00 0.00 C ATOM 82 CE3 TRP 1 6 28.516 20.223 15.266 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 31.176 19.608 15.909 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 29.315 21.118 15.938 1.00 0.00 C ATOM 85 CH2 TRP 1 6 30.616 20.813 16.262 1.00 0.00 C ATOM 0 H TRP 1 6 25.154 16.310 14.077 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.606 18.155 15.735 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.927 17.024 13.101 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.987 18.773 13.018 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 29.486 16.055 13.546 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 31.567 16.986 14.757 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 27.489 20.457 15.029 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 32.198 19.373 16.169 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 28.912 22.080 16.217 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 31.210 21.534 16.804 1.00 0.00 H new ATOM 96 N ALA 1 7 24.329 19.577 15.597 1.00 0.00 N ATOM 97 CA ALA 1 7 23.608 20.811 15.538 1.00 0.00 C ATOM 98 C ALA 1 7 24.449 21.954 15.990 1.00 0.00 C ATOM 99 O ALA 1 7 24.796 22.087 17.163 1.00 0.00 O ATOM 100 CB ALA 1 7 22.311 20.783 16.365 1.00 0.00 C ATOM 0 H ALA 1 7 24.159 19.033 16.443 1.00 0.00 H new ATOM 0 HA ALA 1 7 23.340 20.946 14.490 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.806 21.746 16.283 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.657 19.997 15.989 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 22.550 20.587 17.410 1.00 0.00 H new ATOM 106 N ARG 1 8 24.806 22.849 15.051 1.00 0.00 N ATOM 107 CA ARG 1 8 25.412 24.110 15.348 1.00 0.00 C ATOM 108 C ARG 1 8 24.447 25.046 15.989 1.00 0.00 C ATOM 109 O ARG 1 8 24.720 25.696 16.996 1.00 0.00 O ATOM 110 CB ARG 1 8 26.052 24.786 14.124 1.00 0.00 C ATOM 111 CG ARG 1 8 25.191 25.164 12.918 1.00 0.00 C ATOM 112 CD ARG 1 8 26.002 26.084 12.003 1.00 0.00 C ATOM 113 NE ARG 1 8 25.771 27.474 12.486 1.00 0.00 N ATOM 114 CZ ARG 1 8 26.754 28.379 12.767 1.00 0.00 C ATOM 115 NH1 ARG 1 8 28.066 28.191 12.440 1.00 0.00 N ATOM 116 NH2 ARG 1 8 26.399 29.535 13.400 1.00 0.00 N ATOM 0 H ARG 1 8 24.668 22.690 14.053 1.00 0.00 H new ATOM 0 HA ARG 1 8 26.214 23.882 16.050 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 26.536 25.698 14.474 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 26.840 24.124 13.764 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 24.885 24.269 12.377 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 24.281 25.665 13.246 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 27.062 25.832 12.040 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 25.685 25.976 10.966 1.00 0.00 H new ATOM 0 HE ARG 1 8 24.805 27.773 12.617 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 28.355 27.339 11.960 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 28.757 28.903 12.676 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 25.424 29.702 13.648 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 27.109 30.232 13.625 1.00 0.00 H new ATOM 130 N ASP 1 9 23.238 25.099 15.403 1.00 0.00 N ATOM 131 CA ASP 1 9 22.201 26.024 15.742 1.00 0.00 C ATOM 132 C ASP 1 9 21.312 25.457 16.795 1.00 0.00 C ATOM 133 O ASP 1 9 20.965 24.278 16.780 1.00 0.00 O ATOM 134 CB ASP 1 9 21.466 26.381 14.439 1.00 0.00 C ATOM 135 CG ASP 1 9 20.545 27.584 14.578 1.00 0.00 C ATOM 136 OD1 ASP 1 9 19.514 27.485 15.296 1.00 0.00 O ATOM 137 OD2 ASP 1 9 20.846 28.637 13.954 1.00 0.00 O ATOM 0 H ASP 1 9 22.970 24.462 14.653 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.603 26.939 16.177 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 22.200 26.583 13.659 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.882 25.521 14.112 1.00 0.00 H new ATOM 142 N HIS 1 10 20.857 26.289 17.749 1.00 0.00 N ATOM 143 CA HIS 1 10 20.138 25.862 18.909 1.00 0.00 C ATOM 144 C HIS 1 10 18.657 25.856 18.743 1.00 0.00 C ATOM 145 O HIS 1 10 17.903 25.637 19.690 1.00 0.00 O ATOM 146 CB HIS 1 10 20.430 26.692 20.170 1.00 0.00 C ATOM 147 CG HIS 1 10 20.106 28.155 20.108 1.00 0.00 C ATOM 148 ND1 HIS 1 10 20.042 28.933 21.247 1.00 0.00 N ATOM 149 CD2 HIS 1 10 19.987 29.013 19.060 1.00 0.00 C ATOM 150 CE1 HIS 1 10 19.893 30.219 20.831 1.00 0.00 C ATOM 151 NE2 HIS 1 10 19.841 30.308 19.514 1.00 0.00 N ATOM 0 H HIS 1 10 20.995 27.299 17.711 1.00 0.00 H new ATOM 0 HA HIS 1 10 20.506 24.843 19.034 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 19.874 26.256 21.000 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 21.489 26.589 20.407 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 20.004 28.722 18.020 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 19.825 31.066 21.497 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 19.719 31.152 18.954 1.00 0.00 H new ATOM 159 N SER 1 11 18.154 26.062 17.513 1.00 0.00 N ATOM 160 CA SER 1 11 16.756 26.024 17.214 1.00 0.00 C ATOM 161 C SER 1 11 16.134 24.670 17.191 1.00 0.00 C ATOM 162 O SER 1 11 14.914 24.556 17.085 1.00 0.00 O ATOM 163 CB SER 1 11 16.449 26.695 15.863 1.00 0.00 C ATOM 164 OG SER 1 11 17.249 26.164 14.817 1.00 0.00 O ATOM 0 H SER 1 11 18.738 26.261 16.701 1.00 0.00 H new ATOM 0 HA SER 1 11 16.316 26.569 18.049 1.00 0.00 H new ATOM 0 HB2 SER 1 11 15.395 26.558 15.620 1.00 0.00 H new ATOM 0 HB3 SER 1 11 16.621 27.768 15.943 1.00 0.00 H new ATOM 0 HG SER 1 11 18.070 26.693 14.732 1.00 0.00 H new ATOM 170 N ARG 1 12 16.926 23.586 17.271 1.00 0.00 N ATOM 171 CA ARG 1 12 16.512 22.243 17.012 1.00 0.00 C ATOM 172 C ARG 1 12 15.447 21.678 17.887 1.00 0.00 C ATOM 173 O ARG 1 12 15.372 21.961 19.082 1.00 0.00 O ATOM 174 CB ARG 1 12 17.703 21.270 16.978 1.00 0.00 C ATOM 175 CG ARG 1 12 18.851 21.505 17.961 1.00 0.00 C ATOM 176 CD ARG 1 12 18.527 21.201 19.425 1.00 0.00 C ATOM 177 NE ARG 1 12 18.000 22.425 20.093 1.00 0.00 N ATOM 178 CZ ARG 1 12 18.556 22.989 21.204 1.00 0.00 C ATOM 179 NH1 ARG 1 12 19.849 22.762 21.577 1.00 0.00 N ATOM 180 NH2 ARG 1 12 17.817 23.850 21.963 1.00 0.00 N ATOM 0 H ARG 1 12 17.910 23.652 17.531 1.00 0.00 H new ATOM 0 HA ARG 1 12 16.052 22.338 16.028 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 17.318 20.265 17.149 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 18.118 21.285 15.970 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 19.699 20.891 17.658 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 19.167 22.545 17.884 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 17.792 20.398 19.485 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 19.422 20.852 19.940 1.00 0.00 H new ATOM 0 HE ARG 1 12 17.172 22.868 19.695 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 20.441 22.149 21.017 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 20.223 23.205 22.416 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 16.856 24.068 21.698 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 18.225 24.276 22.795 1.00 0.00 H new ATOM 194 N CYS 1 13 14.556 20.836 17.332 1.00 0.00 N ATOM 195 CA CYS 1 13 13.431 20.273 18.012 1.00 0.00 C ATOM 196 C CYS 1 13 13.752 18.885 18.451 1.00 0.00 C ATOM 197 O CYS 1 13 13.447 17.913 17.763 1.00 0.00 O ATOM 198 CB CYS 1 13 12.182 20.236 17.118 1.00 0.00 C ATOM 199 SG CYS 1 13 12.094 21.503 15.819 1.00 0.00 S ATOM 0 H CYS 1 13 14.624 20.533 16.360 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.218 20.907 18.873 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.127 19.255 16.646 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.302 20.334 17.753 1.00 0.00 H new ATOM 204 N CYS 1 14 14.445 18.722 19.591 1.00 0.00 N ATOM 205 CA CYS 1 14 14.790 17.417 20.064 1.00 0.00 C ATOM 206 C CYS 1 14 13.782 16.900 21.081 1.00 0.00 C ATOM 207 O CYS 1 14 13.256 15.771 20.891 1.00 0.00 O ATOM 208 CB CYS 1 14 16.194 17.346 20.686 1.00 0.00 C ATOM 209 SG CYS 1 14 17.554 17.756 19.554 1.00 0.00 S ATOM 210 OXT CYS 1 14 13.509 17.595 22.096 1.00 0.00 O ATOM 0 H CYS 1 14 14.765 19.488 20.183 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.778 16.786 19.175 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 16.233 18.025 21.538 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 16.354 16.340 21.073 1.00 0.00 H new TER 215 CYS 1 14