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+ -138:sc= 0.0893 (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= -0.278 X(o=-0.28,f=-0.033) USER MOD Single : 1 11 SER OG : rot 180:sc= 0.0562 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 12.796 17.759 13.375 1.00 0.00 N ATOM 2 CA CYS 1 1 13.405 19.097 13.195 1.00 0.00 C ATOM 3 C CYS 1 1 14.840 18.985 12.811 1.00 0.00 C ATOM 4 O CYS 1 1 15.290 17.904 12.435 1.00 0.00 O ATOM 5 CB CYS 1 1 13.262 19.888 14.507 1.00 0.00 C ATOM 6 SG CYS 1 1 12.949 21.672 14.383 1.00 0.00 S ATOM 0 H1 CYS 1 1 11.847 17.750 12.951 1.00 0.00 H new ATOM 0 H2 CYS 1 1 13.390 17.042 12.911 1.00 0.00 H new ATOM 0 H3 CYS 1 1 12.724 17.544 14.390 1.00 0.00 H new ATOM 0 HA CYS 1 1 12.889 19.619 12.389 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 12.449 19.443 15.080 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 14.175 19.746 15.086 1.00 0.00 H new ATOM 13 N ASN 1 2 15.665 20.039 12.941 1.00 0.00 N ATOM 14 CA ASN 1 2 17.054 19.881 12.642 1.00 0.00 C ATOM 15 C ASN 1 2 17.831 19.351 13.798 1.00 0.00 C ATOM 16 O ASN 1 2 18.839 19.921 14.215 1.00 0.00 O ATOM 17 CB ASN 1 2 17.802 21.083 12.039 1.00 0.00 C ATOM 18 CG ASN 1 2 17.191 21.524 10.716 1.00 0.00 C ATOM 19 OD1 ASN 1 2 17.574 21.003 9.670 1.00 0.00 O ATOM 20 ND2 ASN 1 2 16.274 22.529 10.713 1.00 0.00 N ATOM 0 H ASN 1 2 15.384 20.972 13.243 1.00 0.00 H new ATOM 0 HA ASN 1 2 17.005 19.151 11.834 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 17.782 21.914 12.744 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 18.849 20.820 11.886 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 15.889 22.866 9.830 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 15.971 22.946 11.593 1.00 0.00 H new ATOM 27 N CYS 1 3 17.412 18.194 14.340 1.00 0.00 N ATOM 28 CA CYS 1 3 18.039 17.508 15.426 1.00 0.00 C ATOM 29 C CYS 1 3 18.909 16.404 14.934 1.00 0.00 C ATOM 30 O CYS 1 3 18.691 15.232 15.240 1.00 0.00 O ATOM 31 CB CYS 1 3 17.008 16.972 16.435 1.00 0.00 C ATOM 32 SG CYS 1 3 17.765 16.336 17.958 1.00 0.00 S ATOM 0 H CYS 1 3 16.583 17.708 13.998 1.00 0.00 H new ATOM 0 HA CYS 1 3 18.664 18.235 15.944 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 16.309 17.769 16.689 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.428 16.177 15.965 1.00 0.00 H new ATOM 37 N SER 1 4 19.969 16.732 14.175 1.00 0.00 N ATOM 38 CA SER 1 4 21.058 15.845 13.904 1.00 0.00 C ATOM 39 C SER 1 4 22.067 16.009 14.988 1.00 0.00 C ATOM 40 O SER 1 4 22.009 16.987 15.732 1.00 0.00 O ATOM 41 CB SER 1 4 21.735 16.093 12.545 1.00 0.00 C ATOM 42 OG SER 1 4 20.798 15.971 11.486 1.00 0.00 O ATOM 0 H SER 1 4 20.072 17.646 13.734 1.00 0.00 H new ATOM 0 HA SER 1 4 20.654 14.833 13.866 1.00 0.00 H new ATOM 0 HB2 SER 1 4 22.179 17.088 12.531 1.00 0.00 H new ATOM 0 HB3 SER 1 4 22.547 15.380 12.402 1.00 0.00 H new ATOM 0 HG SER 1 4 21.248 16.134 10.631 1.00 0.00 H new ATOM 48 N ARG 1 5 23.063 15.117 15.132 1.00 0.00 N ATOM 49 CA ARG 1 5 24.063 15.219 16.149 1.00 0.00 C ATOM 50 C ARG 1 5 24.874 16.467 16.072 1.00 0.00 C ATOM 51 O ARG 1 5 25.010 17.188 17.058 1.00 0.00 O ATOM 52 CB ARG 1 5 24.988 13.993 16.239 1.00 0.00 C ATOM 53 CG ARG 1 5 24.383 12.801 16.984 1.00 0.00 C ATOM 54 CD ARG 1 5 25.167 11.496 16.837 1.00 0.00 C ATOM 55 NE ARG 1 5 24.502 10.509 17.733 1.00 0.00 N ATOM 56 CZ ARG 1 5 24.910 10.200 18.999 1.00 0.00 C ATOM 57 NH1 ARG 1 5 26.121 10.565 19.510 1.00 0.00 N ATOM 58 NH2 ARG 1 5 24.063 9.510 19.817 1.00 0.00 N ATOM 0 H ARG 1 5 23.176 14.304 14.526 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.480 15.259 17.069 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 25.254 13.679 15.230 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.913 14.286 16.736 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 24.311 13.049 18.043 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 23.367 12.642 16.624 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 25.158 11.151 15.803 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 26.211 11.635 17.118 1.00 0.00 H new ATOM 0 HE ARG 1 5 23.678 10.027 17.373 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 26.776 11.098 18.938 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 26.371 10.305 20.464 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 23.141 9.233 19.480 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 24.352 9.271 20.766 1.00 0.00 H new ATOM 72 N TRP 1 6 25.369 16.854 14.882 1.00 0.00 N ATOM 73 CA TRP 1 6 25.956 18.135 14.641 1.00 0.00 C ATOM 74 C TRP 1 6 24.951 19.217 14.444 1.00 0.00 C ATOM 75 O TRP 1 6 25.031 20.038 13.531 1.00 0.00 O ATOM 76 CB TRP 1 6 27.008 18.108 13.519 1.00 0.00 C ATOM 77 CG TRP 1 6 28.420 17.999 14.043 1.00 0.00 C ATOM 78 CD1 TRP 1 6 29.401 17.058 13.921 1.00 0.00 C ATOM 79 CD2 TRP 1 6 28.977 19.070 14.826 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.526 17.466 14.589 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.293 18.705 15.135 1.00 0.00 C ATOM 82 CE3 TRP 1 6 28.443 20.255 15.253 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 31.082 19.530 15.891 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 29.256 21.081 15.991 1.00 0.00 C ATOM 85 CH2 TRP 1 6 30.547 20.726 16.307 1.00 0.00 C ATOM 0 H TRP 1 6 25.360 16.253 14.058 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.488 18.383 15.559 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.805 17.266 12.857 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.917 19.014 12.920 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 29.305 16.129 13.378 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 31.394 16.936 14.668 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 27.425 20.530 15.020 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 32.092 19.250 16.152 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 28.872 22.032 16.331 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 31.153 21.401 16.894 1.00 0.00 H new ATOM 96 N ALA 1 7 23.971 19.328 15.357 1.00 0.00 N ATOM 97 CA ALA 1 7 23.136 20.478 15.512 1.00 0.00 C ATOM 98 C ALA 1 7 23.808 21.476 16.390 1.00 0.00 C ATOM 99 O ALA 1 7 23.799 21.387 17.617 1.00 0.00 O ATOM 100 CB ALA 1 7 21.760 20.125 16.104 1.00 0.00 C ATOM 0 H ALA 1 7 23.751 18.582 16.017 1.00 0.00 H new ATOM 0 HA ALA 1 7 22.974 20.896 14.518 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.163 21.032 16.202 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.249 19.424 15.444 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 21.892 19.669 17.085 1.00 0.00 H new ATOM 106 N ARG 1 8 24.443 22.489 15.773 1.00 0.00 N ATOM 107 CA ARG 1 8 24.992 23.612 16.467 1.00 0.00 C ATOM 108 C ARG 1 8 23.977 24.693 16.613 1.00 0.00 C ATOM 109 O ARG 1 8 23.982 25.469 17.567 1.00 0.00 O ATOM 110 CB ARG 1 8 26.246 24.092 15.717 1.00 0.00 C ATOM 111 CG ARG 1 8 26.062 24.907 14.436 1.00 0.00 C ATOM 112 CD ARG 1 8 27.461 25.307 13.964 1.00 0.00 C ATOM 113 NE ARG 1 8 27.352 26.428 12.990 1.00 0.00 N ATOM 114 CZ ARG 1 8 27.504 27.742 13.326 1.00 0.00 C ATOM 115 NH1 ARG 1 8 27.441 28.179 14.618 1.00 0.00 N ATOM 116 NH2 ARG 1 8 27.712 28.678 12.355 1.00 0.00 N ATOM 0 H ARG 1 8 24.578 22.528 14.763 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.280 23.321 17.477 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 26.837 24.691 16.409 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 26.840 23.213 15.468 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 25.550 24.320 13.674 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 25.450 25.789 14.623 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 28.072 25.608 14.815 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 27.958 24.455 13.501 1.00 0.00 H new ATOM 0 HE ARG 1 8 27.152 26.201 12.016 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 27.275 27.514 15.374 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 27.560 29.170 14.828 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 27.754 28.396 11.376 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 27.825 29.659 12.609 1.00 0.00 H new ATOM 130 N ASP 1 9 23.070 24.772 15.621 1.00 0.00 N ATOM 131 CA ASP 1 9 22.047 25.766 15.505 1.00 0.00 C ATOM 132 C ASP 1 9 20.987 25.692 16.549 1.00 0.00 C ATOM 133 O ASP 1 9 20.802 24.675 17.216 1.00 0.00 O ATOM 134 CB ASP 1 9 21.362 25.674 14.131 1.00 0.00 C ATOM 135 CG ASP 1 9 22.327 26.097 13.032 1.00 0.00 C ATOM 136 OD1 ASP 1 9 22.719 27.295 13.014 1.00 0.00 O ATOM 137 OD2 ASP 1 9 22.669 25.242 12.172 1.00 0.00 O ATOM 0 H ASP 1 9 23.051 24.100 14.854 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.568 26.714 15.636 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 21.022 24.654 13.954 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.478 26.312 14.114 1.00 0.00 H new ATOM 142 N HIS 1 10 20.229 26.791 16.710 1.00 0.00 N ATOM 143 CA HIS 1 10 19.255 26.979 17.742 1.00 0.00 C ATOM 144 C HIS 1 10 18.053 26.107 17.623 1.00 0.00 C ATOM 145 O HIS 1 10 17.340 25.858 18.593 1.00 0.00 O ATOM 146 CB HIS 1 10 18.792 28.438 17.888 1.00 0.00 C ATOM 147 CG HIS 1 10 19.898 29.451 17.876 1.00 0.00 C ATOM 148 ND1 HIS 1 10 19.650 30.806 17.797 1.00 0.00 N ATOM 149 CD2 HIS 1 10 21.240 29.334 18.068 1.00 0.00 C ATOM 150 CE1 HIS 1 10 20.848 31.434 17.944 1.00 0.00 C ATOM 151 NE2 HIS 1 10 21.840 30.576 18.092 1.00 0.00 N ATOM 0 H HIS 1 10 20.300 27.594 16.085 1.00 0.00 H new ATOM 0 HA HIS 1 10 19.799 26.684 18.639 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 18.099 28.668 17.079 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 18.237 28.537 18.821 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 21.764 28.397 18.186 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 20.972 32.507 17.940 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 22.832 30.785 18.200 1.00 0.00 H new ATOM 159 N SER 1 11 17.801 25.552 16.423 1.00 0.00 N ATOM 160 CA SER 1 11 16.782 24.602 16.101 1.00 0.00 C ATOM 161 C SER 1 11 17.019 23.224 16.614 1.00 0.00 C ATOM 162 O SER 1 11 17.000 22.241 15.874 1.00 0.00 O ATOM 163 CB SER 1 11 16.592 24.550 14.575 1.00 0.00 C ATOM 164 OG SER 1 11 17.831 24.488 13.885 1.00 0.00 O ATOM 0 H SER 1 11 18.363 25.792 15.606 1.00 0.00 H new ATOM 0 HA SER 1 11 15.884 24.956 16.608 1.00 0.00 H new ATOM 0 HB2 SER 1 11 15.988 23.680 14.315 1.00 0.00 H new ATOM 0 HB3 SER 1 11 16.039 25.431 14.249 1.00 0.00 H new ATOM 0 HG SER 1 11 17.666 24.455 12.919 1.00 0.00 H new ATOM 170 N ARG 1 12 17.220 23.080 17.936 1.00 0.00 N ATOM 171 CA ARG 1 12 17.393 21.818 18.587 1.00 0.00 C ATOM 172 C ARG 1 12 16.068 21.353 19.084 1.00 0.00 C ATOM 173 O ARG 1 12 15.779 21.299 20.278 1.00 0.00 O ATOM 174 CB ARG 1 12 18.400 21.852 19.749 1.00 0.00 C ATOM 175 CG ARG 1 12 18.705 20.500 20.396 1.00 0.00 C ATOM 176 CD ARG 1 12 19.604 20.584 21.631 1.00 0.00 C ATOM 177 NE ARG 1 12 19.640 19.221 22.232 1.00 0.00 N ATOM 178 CZ ARG 1 12 20.765 18.523 22.563 1.00 0.00 C ATOM 179 NH1 ARG 1 12 22.004 18.811 22.067 1.00 0.00 N ATOM 180 NH2 ARG 1 12 20.618 17.484 23.435 1.00 0.00 N ATOM 0 H ARG 1 12 17.264 23.873 18.576 1.00 0.00 H new ATOM 0 HA ARG 1 12 17.806 21.130 17.850 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 19.334 22.280 19.385 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 18.019 22.525 20.517 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 17.765 20.024 20.676 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 19.181 19.855 19.657 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 20.607 20.912 21.357 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 19.214 21.311 22.344 1.00 0.00 H new ATOM 0 HE ARG 1 12 18.743 18.769 22.412 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 22.124 19.584 21.412 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 22.809 18.253 22.351 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 19.696 17.259 23.809 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 21.430 16.932 23.713 1.00 0.00 H new ATOM 194 N CYS 1 13 15.137 21.045 18.163 1.00 0.00 N ATOM 195 CA CYS 1 13 13.766 20.790 18.480 1.00 0.00 C ATOM 196 C CYS 1 13 13.526 19.341 18.737 1.00 0.00 C ATOM 197 O CYS 1 13 12.654 18.713 18.140 1.00 0.00 O ATOM 198 CB CYS 1 13 12.811 21.301 17.390 1.00 0.00 C ATOM 199 SG CYS 1 13 13.586 22.397 16.167 1.00 0.00 S ATOM 0 H CYS 1 13 15.345 20.971 17.167 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.554 21.345 19.394 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.380 20.445 16.871 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.987 21.833 17.866 1.00 0.00 H new ATOM 204 N CYS 1 14 14.326 18.695 19.604 1.00 0.00 N ATOM 205 CA CYS 1 14 14.383 17.267 19.655 1.00 0.00 C ATOM 206 C CYS 1 14 13.280 16.666 20.513 1.00 0.00 C ATOM 207 O CYS 1 14 12.419 15.925 19.965 1.00 0.00 O ATOM 208 CB CYS 1 14 15.739 16.755 20.171 1.00 0.00 C ATOM 209 SG CYS 1 14 17.170 17.595 19.432 1.00 0.00 S ATOM 210 OXT CYS 1 14 13.230 16.922 21.746 1.00 0.00 O ATOM 0 H CYS 1 14 14.936 19.164 20.273 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.244 16.944 18.623 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 15.776 16.879 21.253 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 15.813 15.686 19.970 1.00 0.00 H new