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+ -120:sc= 0.0922 (180deg=0) USER MOD Single : 1 2 ASN : amide:sc= -0.281 X(o=-0.28,f=-0.28) USER MOD Single : 1 4 SER OG : rot 180:sc= 0.0267 USER MOD Single : 1 10 HIS : no HD1:sc= -0.525 X(o=-0.52,f=-0.27) USER MOD Single : 1 11 SER OG : rot 53:sc= 0.36 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 12.706 16.877 12.112 1.00 0.00 N ATOM 2 CA CYS 1 1 13.583 18.060 12.254 1.00 0.00 C ATOM 3 C CYS 1 1 15.020 17.668 12.201 1.00 0.00 C ATOM 4 O CYS 1 1 15.374 16.490 12.197 1.00 0.00 O ATOM 5 CB CYS 1 1 13.191 18.882 13.493 1.00 0.00 C ATOM 6 SG CYS 1 1 14.073 20.433 13.835 1.00 0.00 S ATOM 0 H1 CYS 1 1 12.103 16.991 11.273 1.00 0.00 H new ATOM 0 H2 CYS 1 1 13.290 16.023 12.005 1.00 0.00 H new ATOM 0 H3 CYS 1 1 12.108 16.784 12.958 1.00 0.00 H new ATOM 0 HA CYS 1 1 13.436 18.726 11.404 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 12.130 19.118 13.409 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 13.306 18.238 14.365 1.00 0.00 H new ATOM 13 N ASN 1 2 15.928 18.659 12.157 1.00 0.00 N ATOM 14 CA ASN 1 2 17.334 18.403 12.115 1.00 0.00 C ATOM 15 C ASN 1 2 17.864 18.260 13.501 1.00 0.00 C ATOM 16 O ASN 1 2 18.897 18.819 13.868 1.00 0.00 O ATOM 17 CB ASN 1 2 18.156 19.415 11.299 1.00 0.00 C ATOM 18 CG ASN 1 2 17.488 20.781 11.233 1.00 0.00 C ATOM 19 OD1 ASN 1 2 17.064 21.227 10.168 1.00 0.00 O ATOM 20 ND2 ASN 1 2 17.395 21.496 12.386 1.00 0.00 N ATOM 0 H ASN 1 2 15.684 19.649 12.150 1.00 0.00 H new ATOM 0 HA ASN 1 2 17.452 17.465 11.573 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 19.146 19.518 11.743 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 18.298 19.033 10.288 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 16.967 22.422 12.379 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 17.753 21.106 13.258 1.00 0.00 H new ATOM 27 N CYS 1 3 17.222 17.424 14.337 1.00 0.00 N ATOM 28 CA CYS 1 3 17.750 16.987 15.591 1.00 0.00 C ATOM 29 C CYS 1 3 18.717 15.879 15.346 1.00 0.00 C ATOM 30 O CYS 1 3 18.585 14.756 15.831 1.00 0.00 O ATOM 31 CB CYS 1 3 16.655 16.553 16.580 1.00 0.00 C ATOM 32 SG CYS 1 3 17.326 16.108 18.207 1.00 0.00 S ATOM 0 H CYS 1 3 16.300 17.038 14.131 1.00 0.00 H new ATOM 0 HA CYS 1 3 18.258 17.831 16.059 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 15.934 17.362 16.697 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.114 15.701 16.168 1.00 0.00 H new ATOM 37 N SER 1 4 19.785 16.173 14.584 1.00 0.00 N ATOM 38 CA SER 1 4 20.885 15.283 14.379 1.00 0.00 C ATOM 39 C SER 1 4 21.974 15.665 15.321 1.00 0.00 C ATOM 40 O SER 1 4 21.814 16.573 16.135 1.00 0.00 O ATOM 41 CB SER 1 4 21.388 15.325 12.926 1.00 0.00 C ATOM 42 OG SER 1 4 22.195 14.199 12.618 1.00 0.00 O ATOM 0 H SER 1 4 19.886 17.061 14.093 1.00 0.00 H new ATOM 0 HA SER 1 4 20.559 14.260 14.570 1.00 0.00 H new ATOM 0 HB2 SER 1 4 20.536 15.359 12.247 1.00 0.00 H new ATOM 0 HB3 SER 1 4 21.961 16.238 12.765 1.00 0.00 H new ATOM 0 HG SER 1 4 22.496 14.257 11.687 1.00 0.00 H new ATOM 48 N ARG 1 5 23.145 15.006 15.270 1.00 0.00 N ATOM 49 CA ARG 1 5 24.229 15.318 16.150 1.00 0.00 C ATOM 50 C ARG 1 5 24.876 16.621 15.829 1.00 0.00 C ATOM 51 O ARG 1 5 25.170 17.405 16.731 1.00 0.00 O ATOM 52 CB ARG 1 5 25.237 14.157 16.177 1.00 0.00 C ATOM 53 CG ARG 1 5 26.403 14.341 17.151 1.00 0.00 C ATOM 54 CD ARG 1 5 27.400 13.181 17.103 1.00 0.00 C ATOM 55 NE ARG 1 5 28.499 13.497 18.058 1.00 0.00 N ATOM 56 CZ ARG 1 5 29.594 12.695 18.214 1.00 0.00 C ATOM 57 NH1 ARG 1 5 29.843 11.619 17.412 1.00 0.00 N ATOM 58 NH2 ARG 1 5 30.462 12.957 19.234 1.00 0.00 N ATOM 0 H ARG 1 5 23.342 14.251 14.614 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.819 15.439 17.153 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 24.707 13.240 16.436 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.639 14.020 15.173 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 26.922 15.271 16.919 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 26.013 14.438 18.164 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 26.913 12.245 17.375 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 27.793 13.054 16.094 1.00 0.00 H new ATOM 0 HE ARG 1 5 28.431 14.347 18.618 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 29.198 11.385 16.658 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 30.675 11.049 17.567 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 30.288 13.740 19.864 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 31.285 12.370 19.367 1.00 0.00 H new ATOM 72 N TRP 1 6 25.081 16.969 14.546 1.00 0.00 N ATOM 73 CA TRP 1 6 25.622 18.229 14.141 1.00 0.00 C ATOM 74 C TRP 1 6 24.639 19.348 14.143 1.00 0.00 C ATOM 75 O TRP 1 6 24.562 20.159 13.221 1.00 0.00 O ATOM 76 CB TRP 1 6 26.366 18.158 12.796 1.00 0.00 C ATOM 77 CG TRP 1 6 27.860 18.007 12.955 1.00 0.00 C ATOM 78 CD1 TRP 1 6 28.751 17.045 12.575 1.00 0.00 C ATOM 79 CD2 TRP 1 6 28.633 19.052 13.576 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.014 17.392 12.974 1.00 0.00 N ATOM 81 CE2 TRP 1 6 29.965 18.625 13.579 1.00 0.00 C ATOM 82 CE3 TRP 1 6 28.254 20.259 14.097 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 30.937 19.419 14.125 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 29.251 21.049 14.622 1.00 0.00 C ATOM 85 CH2 TRP 1 6 30.563 20.637 14.641 1.00 0.00 C ATOM 0 H TRP 1 6 24.863 16.352 13.764 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.352 18.461 14.917 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 25.981 17.318 12.218 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.157 19.061 12.223 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 28.497 16.143 12.038 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 30.854 16.828 12.844 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 27.222 20.577 14.096 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 31.968 19.098 14.150 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 28.997 22.016 15.029 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 31.314 21.283 15.070 1.00 0.00 H new ATOM 96 N ALA 1 7 23.873 19.508 15.237 1.00 0.00 N ATOM 97 CA ALA 1 7 23.043 20.657 15.439 1.00 0.00 C ATOM 98 C ALA 1 7 23.793 21.759 16.103 1.00 0.00 C ATOM 99 O ALA 1 7 23.939 21.829 17.323 1.00 0.00 O ATOM 100 CB ALA 1 7 21.765 20.281 16.207 1.00 0.00 C ATOM 0 H ALA 1 7 23.829 18.828 15.996 1.00 0.00 H new ATOM 0 HA ALA 1 7 22.737 21.030 14.462 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.151 21.170 16.348 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.204 19.539 15.639 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 22.033 19.867 17.179 1.00 0.00 H new ATOM 106 N ARG 1 8 24.321 22.674 15.270 1.00 0.00 N ATOM 107 CA ARG 1 8 25.090 23.832 15.603 1.00 0.00 C ATOM 108 C ARG 1 8 24.187 24.946 16.010 1.00 0.00 C ATOM 109 O ARG 1 8 24.461 25.721 16.924 1.00 0.00 O ATOM 110 CB ARG 1 8 25.907 24.133 14.335 1.00 0.00 C ATOM 111 CG ARG 1 8 26.484 25.548 14.269 1.00 0.00 C ATOM 112 CD ARG 1 8 27.386 25.683 13.041 1.00 0.00 C ATOM 113 NE ARG 1 8 28.294 26.849 13.234 1.00 0.00 N ATOM 114 CZ ARG 1 8 28.010 28.132 12.862 1.00 0.00 C ATOM 115 NH1 ARG 1 8 26.806 28.502 12.338 1.00 0.00 N ATOM 116 NH2 ARG 1 8 28.987 29.075 13.001 1.00 0.00 N ATOM 0 H ARG 1 8 24.194 22.591 14.261 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.755 23.688 16.454 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 26.726 23.417 14.269 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 25.272 23.973 13.463 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 25.676 26.278 14.220 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 27.052 25.761 15.174 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 27.967 24.772 12.899 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 26.783 25.820 12.144 1.00 0.00 H new ATOM 0 HE ARG 1 8 29.196 26.676 13.678 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 26.071 27.807 12.209 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 26.641 29.474 12.075 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 29.899 28.813 13.374 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 28.805 30.042 12.732 1.00 0.00 H new ATOM 130 N ASP 1 9 23.030 25.048 15.332 1.00 0.00 N ATOM 131 CA ASP 1 9 22.011 26.017 15.597 1.00 0.00 C ATOM 132 C ASP 1 9 21.386 25.820 16.935 1.00 0.00 C ATOM 133 O ASP 1 9 21.384 24.731 17.506 1.00 0.00 O ATOM 134 CB ASP 1 9 20.950 26.030 14.483 1.00 0.00 C ATOM 135 CG ASP 1 9 21.587 26.415 13.156 1.00 0.00 C ATOM 136 OD1 ASP 1 9 22.065 27.573 13.021 1.00 0.00 O ATOM 137 OD2 ASP 1 9 21.612 25.571 12.220 1.00 0.00 O ATOM 0 H ASP 1 9 22.793 24.424 14.561 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.495 26.994 15.611 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 20.486 25.047 14.401 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.158 26.736 14.733 1.00 0.00 H new ATOM 142 N HIS 1 10 20.859 26.900 17.538 1.00 0.00 N ATOM 143 CA HIS 1 10 20.416 26.882 18.898 1.00 0.00 C ATOM 144 C HIS 1 10 19.068 26.266 19.052 1.00 0.00 C ATOM 145 O HIS 1 10 18.854 25.410 19.911 1.00 0.00 O ATOM 146 CB HIS 1 10 20.388 28.281 19.540 1.00 0.00 C ATOM 147 CG HIS 1 10 19.790 29.354 18.679 1.00 0.00 C ATOM 148 ND1 HIS 1 10 18.525 29.855 18.908 1.00 0.00 N ATOM 149 CD2 HIS 1 10 20.373 30.168 17.759 1.00 0.00 C ATOM 150 CE1 HIS 1 10 18.411 30.952 18.112 1.00 0.00 C ATOM 151 NE2 HIS 1 10 19.501 31.176 17.403 1.00 0.00 N ATOM 0 H HIS 1 10 20.738 27.801 17.074 1.00 0.00 H new ATOM 0 HA HIS 1 10 21.154 26.270 19.416 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 19.826 28.227 20.472 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 21.407 28.568 19.799 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 21.371 30.044 17.365 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 17.527 31.571 18.065 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 19.664 31.931 16.736 1.00 0.00 H new ATOM 159 N SER 1 11 18.090 26.673 18.224 1.00 0.00 N ATOM 160 CA SER 1 11 16.745 26.194 18.269 1.00 0.00 C ATOM 161 C SER 1 11 16.587 24.844 17.659 1.00 0.00 C ATOM 162 O SER 1 11 16.197 24.718 16.499 1.00 0.00 O ATOM 163 CB SER 1 11 15.786 27.170 17.567 1.00 0.00 C ATOM 164 OG SER 1 11 16.225 27.473 16.251 1.00 0.00 O ATOM 0 H SER 1 11 18.244 27.366 17.492 1.00 0.00 H new ATOM 0 HA SER 1 11 16.495 26.119 19.327 1.00 0.00 H new ATOM 0 HB2 SER 1 11 14.787 26.736 17.528 1.00 0.00 H new ATOM 0 HB3 SER 1 11 15.711 28.089 18.148 1.00 0.00 H new ATOM 0 HG SER 1 11 16.377 26.640 15.757 1.00 0.00 H new ATOM 170 N ARG 1 12 16.888 23.764 18.400 1.00 0.00 N ATOM 171 CA ARG 1 12 16.692 22.429 17.926 1.00 0.00 C ATOM 172 C ARG 1 12 15.302 21.983 18.220 1.00 0.00 C ATOM 173 O ARG 1 12 14.695 22.445 19.185 1.00 0.00 O ATOM 174 CB ARG 1 12 17.657 21.383 18.511 1.00 0.00 C ATOM 175 CG ARG 1 12 19.121 21.799 18.662 1.00 0.00 C ATOM 176 CD ARG 1 12 19.978 20.705 19.303 1.00 0.00 C ATOM 177 NE ARG 1 12 19.577 20.540 20.729 1.00 0.00 N ATOM 178 CZ ARG 1 12 20.026 21.334 21.746 1.00 0.00 C ATOM 179 NH1 ARG 1 12 20.857 22.400 21.560 1.00 0.00 N ATOM 180 NH2 ARG 1 12 19.699 21.014 23.032 1.00 0.00 N ATOM 0 H ARG 1 12 17.273 23.817 19.343 1.00 0.00 H new ATOM 0 HA ARG 1 12 16.891 22.483 16.856 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 17.285 21.090 19.493 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 17.620 20.496 17.878 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 19.528 22.047 17.682 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 19.178 22.703 19.269 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 19.850 19.765 18.766 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 21.034 20.969 19.238 1.00 0.00 H new ATOM 0 HE ARG 1 12 18.927 19.788 20.960 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 21.176 22.640 20.621 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 21.159 22.957 22.359 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 19.127 20.192 23.223 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 20.027 21.597 23.802 1.00 0.00 H new ATOM 194 N CYS 1 13 14.707 21.053 17.453 1.00 0.00 N ATOM 195 CA CYS 1 13 13.375 20.591 17.699 1.00 0.00 C ATOM 196 C CYS 1 13 13.335 19.382 18.569 1.00 0.00 C ATOM 197 O CYS 1 13 12.312 18.703 18.654 1.00 0.00 O ATOM 198 CB CYS 1 13 12.626 20.206 16.413 1.00 0.00 C ATOM 199 SG CYS 1 13 12.767 21.399 15.050 1.00 0.00 S ATOM 0 H CYS 1 13 15.157 20.614 16.649 1.00 0.00 H new ATOM 0 HA CYS 1 13 12.896 21.440 18.187 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.998 19.241 16.070 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.571 20.074 16.652 1.00 0.00 H new ATOM 204 N CYS 1 14 14.457 19.043 19.227 1.00 0.00 N ATOM 205 CA CYS 1 14 14.643 17.790 19.889 1.00 0.00 C ATOM 206 C CYS 1 14 13.730 17.544 21.081 1.00 0.00 C ATOM 207 O CYS 1 14 13.053 18.484 21.576 1.00 0.00 O ATOM 208 CB CYS 1 14 16.088 17.653 20.400 1.00 0.00 C ATOM 209 SG CYS 1 14 17.387 17.900 19.155 1.00 0.00 S ATOM 210 OXT CYS 1 14 13.685 16.383 21.569 1.00 0.00 O ATOM 0 H CYS 1 14 15.263 19.663 19.301 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.398 17.055 19.123 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 16.240 18.372 21.205 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 16.209 16.660 20.833 1.00 0.00 H new