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+ -139:sc= 0.0782 (180deg=0) USER MOD Single : 1 2 ASN : amide:sc= -0.116 X(o=-0.12,f=-0.11) USER MOD Single : 1 4 SER OG : rot -91:sc= 0.0707 USER MOD Single : 1 10 HIS : no HD1:sc= -2.12! K(o=-2.1!,f=0.31) USER MOD Single : 1 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 12.726 17.925 12.709 1.00 0.00 N ATOM 2 CA CYS 1 1 13.569 19.141 12.741 1.00 0.00 C ATOM 3 C CYS 1 1 15.001 18.814 12.487 1.00 0.00 C ATOM 4 O CYS 1 1 15.314 17.716 12.032 1.00 0.00 O ATOM 5 CB CYS 1 1 13.390 19.848 14.095 1.00 0.00 C ATOM 6 SG CYS 1 1 13.337 21.662 14.016 1.00 0.00 S ATOM 0 H1 CYS 1 1 11.836 18.132 12.212 1.00 0.00 H new ATOM 0 H2 CYS 1 1 13.232 17.165 12.211 1.00 0.00 H new ATOM 0 H3 CYS 1 1 12.517 17.622 13.682 1.00 0.00 H new ATOM 0 HA CYS 1 1 13.251 19.814 11.944 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 12.467 19.493 14.554 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 14.207 19.552 14.753 1.00 0.00 H new ATOM 13 N ASN 1 2 15.951 19.710 12.811 1.00 0.00 N ATOM 14 CA ASN 1 2 17.339 19.398 12.678 1.00 0.00 C ATOM 15 C ASN 1 2 17.786 18.681 13.907 1.00 0.00 C ATOM 16 O ASN 1 2 18.556 19.185 14.723 1.00 0.00 O ATOM 17 CB ASN 1 2 18.258 20.595 12.379 1.00 0.00 C ATOM 18 CG ASN 1 2 17.515 21.906 12.170 1.00 0.00 C ATOM 19 OD1 ASN 1 2 17.214 22.268 11.034 1.00 0.00 O ATOM 20 ND2 ASN 1 2 17.223 22.678 13.252 1.00 0.00 N ATOM 0 H ASN 1 2 15.758 20.647 13.164 1.00 0.00 H new ATOM 0 HA ASN 1 2 17.430 18.767 11.794 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 18.962 20.715 13.203 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 18.845 20.376 11.487 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 16.747 23.572 13.127 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 17.480 22.363 14.188 1.00 0.00 H new ATOM 27 N CYS 1 3 17.273 17.460 14.146 1.00 0.00 N ATOM 28 CA CYS 1 3 17.527 16.698 15.328 1.00 0.00 C ATOM 29 C CYS 1 3 18.715 15.824 15.115 1.00 0.00 C ATOM 30 O CYS 1 3 18.710 14.609 15.308 1.00 0.00 O ATOM 31 CB CYS 1 3 16.281 15.945 15.822 1.00 0.00 C ATOM 32 SG CYS 1 3 16.532 15.130 17.425 1.00 0.00 S ATOM 0 H CYS 1 3 16.656 16.985 13.487 1.00 0.00 H new ATOM 0 HA CYS 1 3 17.767 17.381 16.143 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 15.449 16.645 15.903 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 15.998 15.197 15.081 1.00 0.00 H new ATOM 37 N SER 1 4 19.813 16.470 14.684 1.00 0.00 N ATOM 38 CA SER 1 4 21.131 15.973 14.435 1.00 0.00 C ATOM 39 C SER 1 4 21.983 16.184 15.639 1.00 0.00 C ATOM 40 O SER 1 4 21.687 17.020 16.491 1.00 0.00 O ATOM 41 CB SER 1 4 21.704 16.759 13.243 1.00 0.00 C ATOM 42 OG SER 1 4 21.467 18.151 13.391 1.00 0.00 O ATOM 0 H SER 1 4 19.766 17.469 14.486 1.00 0.00 H new ATOM 0 HA SER 1 4 21.107 14.906 14.214 1.00 0.00 H new ATOM 0 HB2 SER 1 4 22.775 16.575 13.163 1.00 0.00 H new ATOM 0 HB3 SER 1 4 21.250 16.405 12.317 1.00 0.00 H new ATOM 0 HG SER 1 4 20.617 18.385 12.964 1.00 0.00 H new ATOM 48 N ARG 1 5 23.097 15.445 15.782 1.00 0.00 N ATOM 49 CA ARG 1 5 24.023 15.662 16.850 1.00 0.00 C ATOM 50 C ARG 1 5 24.810 16.910 16.640 1.00 0.00 C ATOM 51 O ARG 1 5 24.954 17.728 17.547 1.00 0.00 O ATOM 52 CB ARG 1 5 24.975 14.478 17.088 1.00 0.00 C ATOM 53 CG ARG 1 5 24.308 13.237 17.686 1.00 0.00 C ATOM 54 CD ARG 1 5 25.197 11.992 17.680 1.00 0.00 C ATOM 55 NE ARG 1 5 25.511 11.654 16.263 1.00 0.00 N ATOM 56 CZ ARG 1 5 24.960 10.604 15.586 1.00 0.00 C ATOM 57 NH1 ARG 1 5 23.885 9.910 16.058 1.00 0.00 N ATOM 58 NH2 ARG 1 5 25.559 10.194 14.429 1.00 0.00 N ATOM 0 H ARG 1 5 23.359 14.688 15.150 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.412 15.765 17.747 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 25.438 14.205 16.140 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.776 14.800 17.753 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 24.011 13.455 18.712 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 23.396 13.023 17.129 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 26.114 12.177 18.239 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 24.689 11.159 18.166 1.00 0.00 H new ATOM 0 HE ARG 1 5 26.180 12.244 15.768 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 23.462 10.169 16.949 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 23.504 9.132 15.520 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 26.396 10.670 14.092 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 25.169 9.412 13.902 1.00 0.00 H new ATOM 72 N TRP 1 6 25.293 17.149 15.408 1.00 0.00 N ATOM 73 CA TRP 1 6 25.776 18.420 14.965 1.00 0.00 C ATOM 74 C TRP 1 6 24.672 19.315 14.517 1.00 0.00 C ATOM 75 O TRP 1 6 24.597 19.745 13.367 1.00 0.00 O ATOM 76 CB TRP 1 6 26.878 18.295 13.900 1.00 0.00 C ATOM 77 CG TRP 1 6 28.255 18.483 14.490 1.00 0.00 C ATOM 78 CD1 TRP 1 6 29.317 17.652 14.709 1.00 0.00 C ATOM 79 CD2 TRP 1 6 28.638 19.779 14.985 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.349 18.361 15.263 1.00 0.00 N ATOM 81 CE2 TRP 1 6 29.953 19.664 15.452 1.00 0.00 C ATOM 82 CE3 TRP 1 6 27.953 20.961 15.049 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 30.588 20.749 15.992 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 28.608 22.042 15.592 1.00 0.00 C ATOM 85 CH2 TRP 1 6 29.899 21.938 16.052 1.00 0.00 C ATOM 0 H TRP 1 6 25.349 16.426 14.690 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.236 18.890 15.834 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.816 17.315 13.427 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.713 19.037 13.119 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 29.339 16.597 14.480 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 31.266 17.982 15.498 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 26.938 21.042 14.688 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 31.600 20.674 16.360 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 28.098 22.991 15.658 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 30.383 22.809 16.470 1.00 0.00 H new ATOM 96 N ALA 1 7 23.776 19.724 15.433 1.00 0.00 N ATOM 97 CA ALA 1 7 22.997 20.906 15.231 1.00 0.00 C ATOM 98 C ALA 1 7 23.833 22.099 15.549 1.00 0.00 C ATOM 99 O ALA 1 7 24.069 22.459 16.702 1.00 0.00 O ATOM 100 CB ALA 1 7 21.700 20.896 16.056 1.00 0.00 C ATOM 0 H ALA 1 7 23.591 19.238 16.311 1.00 0.00 H new ATOM 0 HA ALA 1 7 22.690 20.945 14.186 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.143 21.814 15.869 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.093 20.038 15.769 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 21.944 20.829 17.116 1.00 0.00 H new ATOM 106 N ARG 1 8 24.344 22.758 14.494 1.00 0.00 N ATOM 107 CA ARG 1 8 25.095 23.972 14.576 1.00 0.00 C ATOM 108 C ARG 1 8 24.258 25.133 14.994 1.00 0.00 C ATOM 109 O ARG 1 8 24.711 26.097 15.609 1.00 0.00 O ATOM 110 CB ARG 1 8 25.792 24.232 13.231 1.00 0.00 C ATOM 111 CG ARG 1 8 24.978 24.813 12.074 1.00 0.00 C ATOM 112 CD ARG 1 8 25.927 24.921 10.879 1.00 0.00 C ATOM 113 NE ARG 1 8 25.361 25.893 9.903 1.00 0.00 N ATOM 114 CZ ARG 1 8 25.914 26.133 8.678 1.00 0.00 C ATOM 115 NH1 ARG 1 8 26.962 25.397 8.203 1.00 0.00 N ATOM 116 NH2 ARG 1 8 25.409 27.142 7.911 1.00 0.00 N ATOM 0 H ARG 1 8 24.227 22.427 13.536 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.850 23.854 15.353 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 26.627 24.908 13.418 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 26.217 23.287 12.892 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 24.129 24.171 11.837 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 24.575 25.791 12.337 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 26.913 25.248 11.209 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 26.055 23.946 10.409 1.00 0.00 H new ATOM 0 HE ARG 1 8 24.518 26.405 10.163 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 27.353 24.643 8.768 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 27.353 25.601 7.283 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 24.630 27.703 8.255 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 25.810 27.335 6.993 1.00 0.00 H new ATOM 130 N ASP 1 9 22.957 25.020 14.671 1.00 0.00 N ATOM 131 CA ASP 1 9 21.901 25.888 15.088 1.00 0.00 C ATOM 132 C ASP 1 9 21.538 25.699 16.521 1.00 0.00 C ATOM 133 O ASP 1 9 21.868 24.702 17.162 1.00 0.00 O ATOM 134 CB ASP 1 9 20.689 25.629 14.177 1.00 0.00 C ATOM 135 CG ASP 1 9 19.731 26.812 14.181 1.00 0.00 C ATOM 136 OD1 ASP 1 9 20.105 27.875 13.620 1.00 0.00 O ATOM 137 OD2 ASP 1 9 18.624 26.700 14.773 1.00 0.00 O ATOM 0 H ASP 1 9 22.620 24.265 14.074 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.236 26.921 14.999 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 21.030 25.438 13.160 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.165 24.733 14.511 1.00 0.00 H new ATOM 142 N HIS 1 10 20.804 26.669 17.094 1.00 0.00 N ATOM 143 CA HIS 1 10 20.322 26.634 18.440 1.00 0.00 C ATOM 144 C HIS 1 10 19.095 25.801 18.588 1.00 0.00 C ATOM 145 O HIS 1 10 18.849 25.225 19.647 1.00 0.00 O ATOM 146 CB HIS 1 10 20.041 28.027 19.028 1.00 0.00 C ATOM 147 CG HIS 1 10 19.205 28.979 18.225 1.00 0.00 C ATOM 148 ND1 HIS 1 10 18.618 30.070 18.832 1.00 0.00 N ATOM 149 CD2 HIS 1 10 19.110 29.209 16.887 1.00 0.00 C ATOM 150 CE1 HIS 1 10 18.208 30.903 17.838 1.00 0.00 C ATOM 151 NE2 HIS 1 10 18.485 30.415 16.643 1.00 0.00 N ATOM 0 H HIS 1 10 20.534 27.517 16.596 1.00 0.00 H new ATOM 0 HA HIS 1 10 21.139 26.180 19.001 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 19.554 27.889 19.993 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 21.000 28.507 19.221 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 19.474 28.540 16.121 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 17.715 31.849 18.006 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 18.281 30.837 15.737 1.00 0.00 H new ATOM 159 N SER 1 11 18.255 25.696 17.543 1.00 0.00 N ATOM 160 CA SER 1 11 17.009 25.000 17.618 1.00 0.00 C ATOM 161 C SER 1 11 17.152 23.519 17.536 1.00 0.00 C ATOM 162 O SER 1 11 17.101 22.936 16.453 1.00 0.00 O ATOM 163 CB SER 1 11 16.047 25.465 16.511 1.00 0.00 C ATOM 164 OG SER 1 11 15.773 26.848 16.675 1.00 0.00 O ATOM 0 H SER 1 11 18.446 26.103 16.627 1.00 0.00 H new ATOM 0 HA SER 1 11 16.602 25.243 18.600 1.00 0.00 H new ATOM 0 HB2 SER 1 11 16.488 25.284 15.531 1.00 0.00 H new ATOM 0 HB3 SER 1 11 15.121 24.892 16.554 1.00 0.00 H new ATOM 0 HG SER 1 11 15.162 27.146 15.970 1.00 0.00 H new ATOM 170 N ARG 1 12 17.312 22.839 18.686 1.00 0.00 N ATOM 171 CA ARG 1 12 17.292 21.416 18.820 1.00 0.00 C ATOM 172 C ARG 1 12 15.903 20.984 19.147 1.00 0.00 C ATOM 173 O ARG 1 12 15.554 20.792 20.310 1.00 0.00 O ATOM 174 CB ARG 1 12 18.276 20.859 19.863 1.00 0.00 C ATOM 175 CG ARG 1 12 19.678 21.465 19.786 1.00 0.00 C ATOM 176 CD ARG 1 12 20.466 21.384 21.096 1.00 0.00 C ATOM 177 NE ARG 1 12 19.917 22.418 22.019 1.00 0.00 N ATOM 178 CZ ARG 1 12 20.696 23.118 22.896 1.00 0.00 C ATOM 179 NH1 ARG 1 12 21.978 22.741 23.170 1.00 0.00 N ATOM 180 NH2 ARG 1 12 20.199 24.239 23.495 1.00 0.00 N ATOM 0 H ARG 1 12 17.465 23.313 19.576 1.00 0.00 H new ATOM 0 HA ARG 1 12 17.622 21.008 17.865 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 17.870 21.035 20.859 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 18.351 19.779 19.735 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 20.240 20.955 19.004 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 19.595 22.510 19.488 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 20.375 20.391 21.536 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 21.527 21.557 20.916 1.00 0.00 H new ATOM 0 HE ARG 1 12 18.916 22.611 21.995 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 22.376 21.919 22.716 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 22.539 23.281 23.829 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 19.250 24.550 23.287 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 20.776 24.765 24.151 1.00 0.00 H new ATOM 194 N CYS 1 13 15.019 20.831 18.144 1.00 0.00 N ATOM 195 CA CYS 1 13 13.597 20.838 18.297 1.00 0.00 C ATOM 196 C CYS 1 13 13.019 19.529 18.712 1.00 0.00 C ATOM 197 O CYS 1 13 11.802 19.414 18.847 1.00 0.00 O ATOM 198 CB CYS 1 13 12.883 21.215 16.988 1.00 0.00 C ATOM 199 SG CYS 1 13 13.861 22.269 15.880 1.00 0.00 S ATOM 0 H CYS 1 13 15.312 20.695 17.176 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.433 21.576 19.082 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.615 20.301 16.458 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.952 21.728 17.230 1.00 0.00 H new ATOM 204 N CYS 1 14 13.894 18.517 18.852 1.00 0.00 N ATOM 205 CA CYS 1 14 13.659 17.109 18.942 1.00 0.00 C ATOM 206 C CYS 1 14 12.475 16.668 19.791 1.00 0.00 C ATOM 207 O CYS 1 14 11.589 15.943 19.264 1.00 0.00 O ATOM 208 CB CYS 1 14 14.882 16.404 19.552 1.00 0.00 C ATOM 209 SG CYS 1 14 16.473 16.689 18.723 1.00 0.00 S ATOM 210 OXT CYS 1 14 12.414 16.998 21.005 1.00 0.00 O ATOM 0 H CYS 1 14 14.893 18.717 18.909 1.00 0.00 H new ATOM 0 HA CYS 1 14 13.448 16.835 17.908 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 14.976 16.720 20.591 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 14.689 15.331 19.562 1.00 0.00 H new TER 215 CYS 1 14