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+ -108:sc= 0.018 (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= -0.192 X(o=-0.19,f=-0.19) USER MOD Single : 1 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 11.458 15.979 13.379 1.00 0.00 N ATOM 2 CA CYS 1 1 12.166 17.277 13.313 1.00 0.00 C ATOM 3 C CYS 1 1 13.639 17.121 13.140 1.00 0.00 C ATOM 4 O CYS 1 1 14.242 16.169 13.631 1.00 0.00 O ATOM 5 CB CYS 1 1 11.727 18.182 14.475 1.00 0.00 C ATOM 6 SG CYS 1 1 12.103 19.951 14.311 1.00 0.00 S ATOM 0 H1 CYS 1 1 10.921 15.832 12.501 1.00 0.00 H new ATOM 0 H2 CYS 1 1 12.150 15.211 13.494 1.00 0.00 H new ATOM 0 H3 CYS 1 1 10.805 15.981 14.188 1.00 0.00 H new ATOM 0 HA CYS 1 1 11.869 17.799 12.403 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 10.650 18.073 14.605 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 12.197 17.817 15.388 1.00 0.00 H new ATOM 13 N ASN 1 2 14.278 18.018 12.368 1.00 0.00 N ATOM 14 CA ASN 1 2 15.598 17.750 11.886 1.00 0.00 C ATOM 15 C ASN 1 2 16.632 18.290 12.813 1.00 0.00 C ATOM 16 O ASN 1 2 17.482 19.109 12.467 1.00 0.00 O ATOM 17 CB ASN 1 2 15.922 18.244 10.466 1.00 0.00 C ATOM 18 CG ASN 1 2 14.768 17.978 9.510 1.00 0.00 C ATOM 19 OD1 ASN 1 2 14.728 16.919 8.886 1.00 0.00 O ATOM 20 ND2 ASN 1 2 13.814 18.937 9.358 1.00 0.00 N ATOM 0 H ASN 1 2 13.889 18.916 12.081 1.00 0.00 H new ATOM 0 HA ASN 1 2 15.621 16.661 11.841 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 16.137 19.312 10.491 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 16.821 17.746 10.102 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 13.039 18.787 8.712 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 13.874 19.805 9.890 1.00 0.00 H new ATOM 27 N CYS 1 3 16.606 17.819 14.073 1.00 0.00 N ATOM 28 CA CYS 1 3 17.554 18.184 15.080 1.00 0.00 C ATOM 29 C CYS 1 3 18.784 17.351 14.968 1.00 0.00 C ATOM 30 O CYS 1 3 18.942 16.339 15.650 1.00 0.00 O ATOM 31 CB CYS 1 3 16.946 18.105 16.491 1.00 0.00 C ATOM 32 SG CYS 1 3 18.127 18.531 17.804 1.00 0.00 S ATOM 0 H CYS 1 3 15.900 17.161 14.402 1.00 0.00 H new ATOM 0 HA CYS 1 3 17.833 19.224 14.914 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 16.090 18.777 16.549 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.571 17.096 16.662 1.00 0.00 H new ATOM 37 N SER 1 4 19.730 17.708 14.081 1.00 0.00 N ATOM 38 CA SER 1 4 21.015 17.082 14.027 1.00 0.00 C ATOM 39 C SER 1 4 21.988 17.807 14.890 1.00 0.00 C ATOM 40 O SER 1 4 22.387 18.938 14.618 1.00 0.00 O ATOM 41 CB SER 1 4 21.582 16.968 12.602 1.00 0.00 C ATOM 42 OG SER 1 4 20.643 16.313 11.762 1.00 0.00 O ATOM 0 H SER 1 4 19.600 18.445 13.388 1.00 0.00 H new ATOM 0 HA SER 1 4 20.867 16.067 14.396 1.00 0.00 H new ATOM 0 HB2 SER 1 4 21.805 17.960 12.209 1.00 0.00 H new ATOM 0 HB3 SER 1 4 22.520 16.413 12.617 1.00 0.00 H new ATOM 0 HG SER 1 4 21.008 16.244 10.855 1.00 0.00 H new ATOM 48 N ARG 1 5 22.383 17.174 16.009 1.00 0.00 N ATOM 49 CA ARG 1 5 23.126 17.757 17.082 1.00 0.00 C ATOM 50 C ARG 1 5 24.527 18.133 16.739 1.00 0.00 C ATOM 51 O ARG 1 5 25.056 19.120 17.247 1.00 0.00 O ATOM 52 CB ARG 1 5 23.101 16.798 18.284 1.00 0.00 C ATOM 53 CG ARG 1 5 23.826 17.263 19.549 1.00 0.00 C ATOM 54 CD ARG 1 5 23.553 16.383 20.771 1.00 0.00 C ATOM 55 NE ARG 1 5 22.202 16.715 21.303 1.00 0.00 N ATOM 56 CZ ARG 1 5 21.041 16.036 21.073 1.00 0.00 C ATOM 57 NH1 ARG 1 5 20.986 14.888 20.336 1.00 0.00 N ATOM 58 NH2 ARG 1 5 19.874 16.541 21.569 1.00 0.00 N ATOM 0 H ARG 1 5 22.169 16.190 16.174 1.00 0.00 H new ATOM 0 HA ARG 1 5 22.637 18.701 17.323 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 22.060 16.602 18.541 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 23.537 15.849 17.971 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 24.899 17.281 19.357 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 23.526 18.286 19.774 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 23.603 15.329 20.497 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 24.312 16.550 21.535 1.00 0.00 H new ATOM 0 HE ARG 1 5 22.138 17.537 21.903 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 21.838 14.502 19.929 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 20.093 14.417 20.192 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 19.880 17.411 22.101 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 18.996 16.048 21.408 1.00 0.00 H new ATOM 72 N TRP 1 6 25.189 17.366 15.853 1.00 0.00 N ATOM 73 CA TRP 1 6 26.555 17.547 15.470 1.00 0.00 C ATOM 74 C TRP 1 6 26.946 18.862 14.888 1.00 0.00 C ATOM 75 O TRP 1 6 28.081 19.299 15.071 1.00 0.00 O ATOM 76 CB TRP 1 6 27.016 16.423 14.527 1.00 0.00 C ATOM 77 CG TRP 1 6 27.589 15.270 15.317 1.00 0.00 C ATOM 78 CD1 TRP 1 6 27.095 14.063 15.719 1.00 0.00 C ATOM 79 CD2 TRP 1 6 28.878 15.414 15.942 1.00 0.00 C ATOM 80 NE1 TRP 1 6 28.006 13.431 16.524 1.00 0.00 N ATOM 81 CE2 TRP 1 6 29.105 14.243 16.676 1.00 0.00 C ATOM 82 CE3 TRP 1 6 29.779 16.442 15.932 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 30.255 14.100 17.402 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 30.936 16.275 16.654 1.00 0.00 C ATOM 85 CH2 TRP 1 6 31.169 15.126 17.375 1.00 0.00 C ATOM 0 H TRP 1 6 24.747 16.578 15.379 1.00 0.00 H new ATOM 0 HA TRP 1 6 27.068 17.514 16.431 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.175 16.077 13.926 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 27.766 16.806 13.835 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 26.129 13.665 15.444 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 27.888 12.508 16.942 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 29.589 17.350 15.378 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 30.440 13.207 17.980 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 31.677 17.061 16.656 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 32.090 15.029 17.931 1.00 0.00 H new ATOM 96 N ALA 1 7 26.047 19.561 14.171 1.00 0.00 N ATOM 97 CA ALA 1 7 26.408 20.756 13.474 1.00 0.00 C ATOM 98 C ALA 1 7 26.331 21.961 14.349 1.00 0.00 C ATOM 99 O ALA 1 7 27.107 22.147 15.284 1.00 0.00 O ATOM 100 CB ALA 1 7 25.536 20.886 12.214 1.00 0.00 C ATOM 0 H ALA 1 7 25.067 19.297 14.074 1.00 0.00 H new ATOM 0 HA ALA 1 7 27.452 20.688 13.168 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 25.806 21.795 11.677 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 25.698 20.022 11.569 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 24.486 20.932 12.502 1.00 0.00 H new ATOM 106 N ARG 1 8 25.364 22.858 14.085 1.00 0.00 N ATOM 107 CA ARG 1 8 25.071 23.990 14.909 1.00 0.00 C ATOM 108 C ARG 1 8 24.208 23.630 16.068 1.00 0.00 C ATOM 109 O ARG 1 8 23.595 22.565 16.134 1.00 0.00 O ATOM 110 CB ARG 1 8 24.391 25.041 14.014 1.00 0.00 C ATOM 111 CG ARG 1 8 25.172 25.440 12.761 1.00 0.00 C ATOM 112 CD ARG 1 8 24.489 26.620 12.066 1.00 0.00 C ATOM 113 NE ARG 1 8 23.409 26.088 11.188 1.00 0.00 N ATOM 114 CZ ARG 1 8 22.651 26.867 10.364 1.00 0.00 C ATOM 115 NH1 ARG 1 8 22.844 28.213 10.244 1.00 0.00 N ATOM 116 NH2 ARG 1 8 21.658 26.273 9.639 1.00 0.00 N ATOM 0 H ARG 1 8 24.762 22.792 13.264 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.992 24.385 15.337 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 23.418 24.658 13.708 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 24.209 25.936 14.608 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 26.193 25.709 13.030 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 25.235 24.593 12.078 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 24.074 27.306 12.804 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 25.213 27.184 11.478 1.00 0.00 H new ATOM 0 HE ARG 1 8 23.226 25.085 11.204 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 23.578 28.673 10.783 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 22.254 28.759 9.616 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 21.497 25.269 9.721 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 21.077 26.833 9.015 1.00 0.00 H new ATOM 130 N ASP 1 9 24.135 24.538 17.059 1.00 0.00 N ATOM 131 CA ASP 1 9 23.423 24.325 18.281 1.00 0.00 C ATOM 132 C ASP 1 9 21.952 24.529 18.156 1.00 0.00 C ATOM 133 O ASP 1 9 21.184 23.727 18.686 1.00 0.00 O ATOM 134 CB ASP 1 9 23.859 25.270 19.413 1.00 0.00 C ATOM 135 CG ASP 1 9 25.288 24.936 19.818 1.00 0.00 C ATOM 136 OD1 ASP 1 9 25.559 23.760 20.178 1.00 0.00 O ATOM 137 OD2 ASP 1 9 26.153 25.852 19.784 1.00 0.00 O ATOM 0 H ASP 1 9 24.587 25.451 17.007 1.00 0.00 H new ATOM 0 HA ASP 1 9 23.660 23.287 18.514 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 23.794 26.307 19.083 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 23.191 25.165 20.268 1.00 0.00 H new ATOM 142 N HIS 1 10 21.562 25.643 17.512 1.00 0.00 N ATOM 143 CA HIS 1 10 20.270 26.256 17.523 1.00 0.00 C ATOM 144 C HIS 1 10 19.099 25.337 17.589 1.00 0.00 C ATOM 145 O HIS 1 10 18.764 24.658 16.621 1.00 0.00 O ATOM 146 CB HIS 1 10 20.061 27.197 16.325 1.00 0.00 C ATOM 147 CG HIS 1 10 21.177 28.184 16.144 1.00 0.00 C ATOM 148 ND1 HIS 1 10 21.540 29.116 17.094 1.00 0.00 N ATOM 149 CD2 HIS 1 10 21.967 28.405 15.060 1.00 0.00 C ATOM 150 CE1 HIS 1 10 22.523 29.865 16.526 1.00 0.00 C ATOM 151 NE2 HIS 1 10 22.823 29.458 15.307 1.00 0.00 N ATOM 0 H HIS 1 10 22.216 26.163 16.928 1.00 0.00 H new ATOM 0 HA HIS 1 10 20.293 26.805 18.464 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 19.961 26.602 15.417 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 19.124 27.738 16.456 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 21.930 27.839 14.141 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 23.004 30.698 17.017 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 23.534 29.839 14.683 1.00 0.00 H new ATOM 159 N SER 1 11 18.476 25.252 18.778 1.00 0.00 N ATOM 160 CA SER 1 11 17.464 24.309 19.137 1.00 0.00 C ATOM 161 C SER 1 11 16.287 24.232 18.226 1.00 0.00 C ATOM 162 O SER 1 11 15.374 25.054 18.298 1.00 0.00 O ATOM 163 CB SER 1 11 16.925 24.608 20.546 1.00 0.00 C ATOM 164 OG SER 1 11 17.963 24.512 21.510 1.00 0.00 O ATOM 0 H SER 1 11 18.697 25.890 19.543 1.00 0.00 H new ATOM 0 HA SER 1 11 17.980 23.351 19.073 1.00 0.00 H new ATOM 0 HB2 SER 1 11 16.490 25.607 20.570 1.00 0.00 H new ATOM 0 HB3 SER 1 11 16.127 23.907 20.792 1.00 0.00 H new ATOM 0 HG SER 1 11 17.602 24.707 22.400 1.00 0.00 H new ATOM 170 N ARG 1 12 16.222 23.226 17.336 1.00 0.00 N ATOM 171 CA ARG 1 12 15.062 22.849 16.590 1.00 0.00 C ATOM 172 C ARG 1 12 14.206 22.011 17.475 1.00 0.00 C ATOM 173 O ARG 1 12 14.388 22.038 18.691 1.00 0.00 O ATOM 174 CB ARG 1 12 15.420 22.237 15.224 1.00 0.00 C ATOM 175 CG ARG 1 12 16.561 22.924 14.471 1.00 0.00 C ATOM 176 CD ARG 1 12 17.123 22.055 13.345 1.00 0.00 C ATOM 177 NE ARG 1 12 18.109 22.874 12.587 1.00 0.00 N ATOM 178 CZ ARG 1 12 18.862 22.416 11.544 1.00 0.00 C ATOM 179 NH1 ARG 1 12 18.902 21.090 11.222 1.00 0.00 N ATOM 180 NH2 ARG 1 12 19.561 23.319 10.796 1.00 0.00 N ATOM 0 H ARG 1 12 17.030 22.640 17.125 1.00 0.00 H new ATOM 0 HA ARG 1 12 14.474 23.721 16.304 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 15.685 21.190 15.373 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 14.531 22.254 14.594 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 16.203 23.866 14.055 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 17.360 23.168 15.171 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 17.600 21.163 13.752 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 16.322 21.716 12.688 1.00 0.00 H new ATOM 0 HE ARG 1 12 18.231 23.847 12.867 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 18.362 20.417 11.765 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 19.472 20.773 10.438 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 19.514 24.313 11.021 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 20.130 23.000 10.012 1.00 0.00 H new ATOM 194 N CYS 1 13 13.210 21.232 17.017 1.00 0.00 N ATOM 195 CA CYS 1 13 12.400 20.396 17.846 1.00 0.00 C ATOM 196 C CYS 1 13 13.115 19.193 18.355 1.00 0.00 C ATOM 197 O CYS 1 13 12.811 18.052 18.011 1.00 0.00 O ATOM 198 CB CYS 1 13 11.101 19.968 17.142 1.00 0.00 C ATOM 199 SG CYS 1 13 10.747 20.793 15.563 1.00 0.00 S ATOM 0 H CYS 1 13 12.959 21.183 16.029 1.00 0.00 H new ATOM 0 HA CYS 1 13 12.150 21.016 18.707 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 11.142 18.893 16.967 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 10.267 20.149 17.820 1.00 0.00 H new ATOM 204 N CYS 1 14 14.138 19.368 19.210 1.00 0.00 N ATOM 205 CA CYS 1 14 14.989 18.308 19.655 1.00 0.00 C ATOM 206 C CYS 1 14 14.376 17.442 20.746 1.00 0.00 C ATOM 207 O CYS 1 14 14.620 16.206 20.714 1.00 0.00 O ATOM 208 CB CYS 1 14 16.334 18.857 20.162 1.00 0.00 C ATOM 209 SG CYS 1 14 17.181 19.911 18.950 1.00 0.00 S ATOM 210 OXT CYS 1 14 13.684 17.959 21.662 1.00 0.00 O ATOM 0 H CYS 1 14 14.381 20.277 19.605 1.00 0.00 H new ATOM 0 HA CYS 1 14 15.136 17.677 18.778 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 16.165 19.428 21.075 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 16.984 18.022 20.424 1.00 0.00 H new TER 215 CYS 1 14