USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 Set 1.1: A 9 CYS SG : rot -16:sc= 0.616 USER MOD Set 1.2: A 13 HIS :FLIP no HD1:sc= -2.39! C(o=-5.4!,f=-1.8!) USER MOD Single : A 5 SER OG : rot 180:sc=-0.00485 USER MOD Single : A 6 ASN : amide:sc= -0.0784 X(o=-0.078,f=0) USER MOD Single : A 11 THR OG1 : rot -38:sc= 0.0662 USER MOD Single : A 12 ASN : amide:sc= 1.26 K(o=1.3,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 17.125 19.088 17.760 1.00 0.00 N ATOM 36 CA CYS A 4 16.835 18.399 18.978 1.00 0.00 C ATOM 37 C CYS A 4 15.358 18.248 19.112 1.00 0.00 C ATOM 38 O CYS A 4 14.706 18.895 19.931 1.00 0.00 O ATOM 39 CB CYS A 4 17.396 19.028 20.265 1.00 0.00 C ATOM 40 SG CYS A 4 19.108 18.548 20.639 1.00 0.00 S ATOM 0 HA CYS A 4 17.348 17.442 18.888 1.00 0.00 H new ATOM 0 HB2 CYS A 4 17.345 20.113 20.179 1.00 0.00 H new ATOM 0 HB3 CYS A 4 16.759 18.745 21.103 1.00 0.00 H new ATOM 45 N SER A 5 14.784 17.348 18.294 1.00 0.00 N ATOM 46 CA SER A 5 13.387 17.040 18.309 1.00 0.00 C ATOM 47 C SER A 5 13.171 15.722 17.646 1.00 0.00 C ATOM 48 O SER A 5 12.732 14.769 18.285 1.00 0.00 O ATOM 49 CB SER A 5 12.479 18.128 17.711 1.00 0.00 C ATOM 50 OG SER A 5 12.782 18.436 16.359 1.00 0.00 O ATOM 0 H SER A 5 15.309 16.817 17.599 1.00 0.00 H new ATOM 0 HA SER A 5 13.088 16.992 19.356 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.441 17.801 17.777 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.567 19.034 18.311 1.00 0.00 H new ATOM 0 HG SER A 5 12.171 19.131 16.037 1.00 0.00 H new ATOM 56 N ASN A 6 13.506 15.599 16.349 1.00 0.00 N ATOM 57 CA ASN A 6 13.417 14.383 15.600 1.00 0.00 C ATOM 58 C ASN A 6 14.599 13.540 15.932 1.00 0.00 C ATOM 59 O ASN A 6 15.687 14.104 15.819 1.00 0.00 O ATOM 60 CB ASN A 6 13.400 14.652 14.085 1.00 0.00 C ATOM 61 CG ASN A 6 12.132 15.429 13.765 1.00 0.00 C ATOM 62 OD1 ASN A 6 12.169 16.582 13.337 1.00 0.00 O ATOM 63 ND2 ASN A 6 10.948 14.802 13.996 1.00 0.00 N ATOM 0 H ASN A 6 13.855 16.383 15.797 1.00 0.00 H new ATOM 0 HA ASN A 6 12.487 13.878 15.862 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.281 15.220 13.788 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.424 13.714 13.530 1.00 0.00 H new ATOM 0 HD21 ASN A 6 10.070 15.288 13.814 1.00 0.00 H new ATOM 0 HD22 ASN A 6 10.938 13.846 14.351 1.00 0.00 H new ATOM 70 N PRO A 7 14.593 12.297 16.316 1.00 0.00 N ATOM 71 CA PRO A 7 15.789 11.641 16.757 1.00 0.00 C ATOM 72 C PRO A 7 16.936 11.511 15.813 1.00 0.00 C ATOM 73 O PRO A 7 18.051 11.206 16.232 1.00 0.00 O ATOM 74 CB PRO A 7 15.338 10.223 17.099 1.00 0.00 C ATOM 75 CG PRO A 7 13.956 10.460 17.728 1.00 0.00 C ATOM 76 CD PRO A 7 13.433 11.656 16.918 1.00 0.00 C ATOM 0 HA PRO A 7 16.191 12.264 17.556 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.278 9.591 16.213 1.00 0.00 H new ATOM 0 HB3 PRO A 7 16.022 9.735 17.793 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.309 9.588 17.631 1.00 0.00 H new ATOM 0 HG3 PRO A 7 14.026 10.688 18.792 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.732 11.326 16.151 1.00 0.00 H new ATOM 0 HD3 PRO A 7 12.897 12.353 17.561 1.00 0.00 H new ATOM 84 N ALA A 8 16.689 11.680 14.503 1.00 0.00 N ATOM 85 CA ALA A 8 17.583 11.309 13.451 1.00 0.00 C ATOM 86 C ALA A 8 18.490 12.404 13.002 1.00 0.00 C ATOM 87 O ALA A 8 19.671 12.157 12.760 1.00 0.00 O ATOM 88 CB ALA A 8 16.854 10.628 12.280 1.00 0.00 C ATOM 0 H ALA A 8 15.823 12.096 14.160 1.00 0.00 H new ATOM 0 HA ALA A 8 18.246 10.565 13.892 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.575 10.365 11.506 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.358 9.725 12.636 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.112 11.311 11.867 1.00 0.00 H new ATOM 94 N CYS A 9 18.062 13.678 12.942 1.00 0.00 N ATOM 95 CA CYS A 9 18.980 14.747 12.702 1.00 0.00 C ATOM 96 C CYS A 9 19.798 14.975 13.928 1.00 0.00 C ATOM 97 O CYS A 9 20.968 15.350 13.881 1.00 0.00 O ATOM 98 CB CYS A 9 18.339 16.057 12.216 1.00 0.00 C ATOM 99 SG CYS A 9 19.504 17.423 11.945 1.00 0.00 S ATOM 0 H CYS A 9 17.090 13.966 13.058 1.00 0.00 H new ATOM 0 HA CYS A 9 19.610 14.430 11.871 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.808 15.861 11.284 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.594 16.373 12.947 1.00 0.00 H new ATOM 0 HG CYS A 9 20.632 17.155 12.533 1.00 0.00 H new ATOM 104 N ARG A 10 19.197 14.697 15.099 1.00 0.00 N ATOM 105 CA ARG A 10 19.785 14.878 16.390 1.00 0.00 C ATOM 106 C ARG A 10 20.966 13.996 16.609 1.00 0.00 C ATOM 107 O ARG A 10 22.086 14.490 16.727 1.00 0.00 O ATOM 108 CB ARG A 10 18.793 14.552 17.521 1.00 0.00 C ATOM 109 CG ARG A 10 19.177 15.140 18.879 1.00 0.00 C ATOM 110 CD ARG A 10 18.193 14.709 19.969 1.00 0.00 C ATOM 111 NE ARG A 10 18.605 15.296 21.275 1.00 0.00 N ATOM 112 CZ ARG A 10 17.887 15.068 22.413 1.00 0.00 C ATOM 113 NH1 ARG A 10 16.824 14.213 22.445 1.00 0.00 N ATOM 114 NH2 ARG A 10 18.207 15.723 23.567 1.00 0.00 N ATOM 0 H ARG A 10 18.248 14.325 15.147 1.00 0.00 H new ATOM 0 HA ARG A 10 20.082 15.927 16.414 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.807 14.923 17.242 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.711 13.469 17.616 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.183 14.817 19.146 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.198 16.228 18.814 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.185 15.036 19.713 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.166 13.622 20.040 1.00 0.00 H new ATOM 0 HE ARG A 10 19.440 15.880 21.319 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.542 13.718 21.599 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.312 14.069 23.315 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.984 16.384 23.580 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.669 15.551 24.417 1.00 0.00 H new ATOM 128 N THR A 11 20.812 12.660 16.588 1.00 0.00 N ATOM 129 CA THR A 11 21.830 11.703 16.891 1.00 0.00 C ATOM 130 C THR A 11 23.008 11.714 15.978 1.00 0.00 C ATOM 131 O THR A 11 24.057 11.132 16.250 1.00 0.00 O ATOM 132 CB THR A 11 21.257 10.316 16.894 1.00 0.00 C ATOM 133 OG1 THR A 11 22.080 9.358 17.540 1.00 0.00 O ATOM 134 CG2 THR A 11 20.951 9.791 15.480 1.00 0.00 C ATOM 0 H THR A 11 19.923 12.223 16.345 1.00 0.00 H new ATOM 0 HA THR A 11 22.193 11.999 17.875 1.00 0.00 H new ATOM 0 HB THR A 11 20.331 10.428 17.458 1.00 0.00 H new ATOM 0 HG1 THR A 11 23.021 9.548 17.341 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.539 8.784 15.547 1.00 0.00 H new ATOM 0 HG22 THR A 11 20.227 10.448 14.997 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.869 9.769 14.893 1.00 0.00 H new ATOM 142 N ASN A 12 22.861 12.421 14.843 1.00 0.00 N ATOM 143 CA ASN A 12 23.804 12.429 13.767 1.00 0.00 C ATOM 144 C ASN A 12 24.611 13.681 13.749 1.00 0.00 C ATOM 145 O ASN A 12 25.653 13.727 13.096 1.00 0.00 O ATOM 146 CB ASN A 12 23.154 12.230 12.388 1.00 0.00 C ATOM 147 CG ASN A 12 22.879 10.742 12.212 1.00 0.00 C ATOM 148 OD1 ASN A 12 23.804 9.932 12.164 1.00 0.00 O ATOM 149 ND2 ASN A 12 21.584 10.341 12.109 1.00 0.00 N ATOM 0 H ASN A 12 22.049 13.013 14.667 1.00 0.00 H new ATOM 0 HA ASN A 12 24.457 11.577 13.957 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.228 12.800 12.317 1.00 0.00 H new ATOM 0 HB3 ASN A 12 23.813 12.592 11.599 1.00 0.00 H new ATOM 0 HD21 ASN A 12 21.364 9.352 11.989 1.00 0.00 H new ATOM 0 HD22 ASN A 12 20.832 11.029 12.151 1.00 0.00 H new ATOM 156 N HIS A 13 24.217 14.738 14.481 1.00 0.00 N ATOM 157 CA HIS A 13 25.029 15.911 14.591 1.00 0.00 C ATOM 158 C HIS A 13 24.664 16.569 15.877 1.00 0.00 C ATOM 159 O HIS A 13 24.204 17.709 15.842 1.00 0.00 O ATOM 160 CB HIS A 13 24.880 16.739 13.305 1.00 0.00 C ATOM 161 CG HIS A 13 23.894 17.869 13.285 1.00 0.00 C ATOM 162 ND1 HIS A 13 22.535 17.838 13.239 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 24.262 19.164 13.544 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 22.109 19.119 13.469 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 23.164 19.885 13.670 1.00 0.00 N flip ATOM 0 H HIS A 13 23.338 14.781 14.996 1.00 0.00 H new ATOM 0 HA HIS A 13 26.101 15.722 14.651 1.00 0.00 H new ATOM 0 HB2 HIS A 13 25.859 17.151 13.062 1.00 0.00 H new ATOM 0 HB3 HIS A 13 24.614 16.054 12.500 1.00 0.00 H new ATOM 0 HD2 HIS A 13 25.274 19.530 13.630 1.00 0.00 H new ATOM 0 HE1 HIS A 13 21.080 19.448 13.483 1.00 0.00 H new ATOM 0 HE2 HIS A 13 23.135 20.881 13.889 1.00 0.00 H new ATOM 174 N PRO A 14 24.757 16.062 17.070 1.00 0.00 N ATOM 175 CA PRO A 14 23.923 16.605 18.103 1.00 0.00 C ATOM 176 C PRO A 14 24.448 17.862 18.708 1.00 0.00 C ATOM 177 O PRO A 14 23.745 18.490 19.499 1.00 0.00 O ATOM 178 CB PRO A 14 23.862 15.526 19.182 1.00 0.00 C ATOM 179 CG PRO A 14 25.159 14.728 18.985 1.00 0.00 C ATOM 180 CD PRO A 14 25.319 14.776 17.458 1.00 0.00 C ATOM 0 HA PRO A 14 22.954 16.867 17.678 1.00 0.00 H new ATOM 0 HB2 PRO A 14 23.810 15.962 20.180 1.00 0.00 H new ATOM 0 HB3 PRO A 14 22.982 14.893 19.064 1.00 0.00 H new ATOM 0 HG2 PRO A 14 26.004 15.185 19.501 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.073 13.707 19.357 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.366 14.697 17.166 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.791 13.952 16.978 1.00 0.00 H new ATOM 188 N GLU A 15 25.669 18.295 18.347 1.00 0.00 N ATOM 189 CA GLU A 15 26.406 19.350 18.969 1.00 0.00 C ATOM 190 C GLU A 15 25.816 20.698 18.741 1.00 0.00 C ATOM 191 O GLU A 15 26.032 21.631 19.511 1.00 0.00 O ATOM 192 CB GLU A 15 27.901 19.294 18.609 1.00 0.00 C ATOM 193 CG GLU A 15 28.799 20.339 19.275 1.00 0.00 C ATOM 194 CD GLU A 15 30.191 20.310 18.660 1.00 0.00 C ATOM 195 OE1 GLU A 15 31.010 19.423 19.023 1.00 0.00 O ATOM 196 OE2 GLU A 15 30.486 21.188 17.808 1.00 0.00 O ATOM 0 H GLU A 15 26.175 17.878 17.566 1.00 0.00 H new ATOM 0 HA GLU A 15 26.328 19.179 20.043 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.278 18.304 18.867 1.00 0.00 H new ATOM 0 HB3 GLU A 15 27.997 19.400 17.528 1.00 0.00 H new ATOM 0 HG2 GLU A 15 28.363 21.331 19.157 1.00 0.00 H new ATOM 0 HG3 GLU A 15 28.863 20.144 20.345 1.00 0.00 H new ATOM 203 N VAL A 16 24.970 20.855 17.705 1.00 0.00 N ATOM 204 CA VAL A 16 24.368 22.100 17.347 1.00 0.00 C ATOM 205 C VAL A 16 22.975 22.146 17.876 1.00 0.00 C ATOM 206 O VAL A 16 22.143 22.983 17.529 1.00 0.00 O ATOM 207 CB VAL A 16 24.498 22.307 15.867 1.00 0.00 C ATOM 208 CG1 VAL A 16 23.957 23.666 15.396 1.00 0.00 C ATOM 209 CG2 VAL A 16 25.996 22.299 15.517 1.00 0.00 C ATOM 0 H VAL A 16 24.696 20.085 17.095 1.00 0.00 H new ATOM 0 HA VAL A 16 24.881 22.945 17.806 1.00 0.00 H new ATOM 0 HB VAL A 16 23.926 21.515 15.383 1.00 0.00 H new ATOM 0 HG11 VAL A 16 24.081 23.753 14.317 1.00 0.00 H new ATOM 0 HG12 VAL A 16 22.899 23.743 15.647 1.00 0.00 H new ATOM 0 HG13 VAL A 16 24.507 24.467 15.890 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.120 22.448 14.444 1.00 0.00 H new ATOM 0 HG22 VAL A 16 26.500 23.102 16.055 1.00 0.00 H new ATOM 0 HG23 VAL A 16 26.431 21.342 15.803 1.00 0.00 H new ATOM 219 N CYS A 17 22.644 21.250 18.822 1.00 0.00 N ATOM 220 CA CYS A 17 21.454 21.372 19.608 1.00 0.00 C ATOM 221 C CYS A 17 21.514 20.962 21.037 1.00 0.00 C ATOM 222 O CYS A 17 20.979 21.709 21.853 1.00 0.00 O ATOM 223 CB CYS A 17 20.267 20.699 18.897 1.00 0.00 C ATOM 224 SG CYS A 17 20.203 18.886 18.963 1.00 0.00 S ATOM 0 H CYS A 17 23.208 20.430 19.045 1.00 0.00 H new ATOM 0 HA CYS A 17 21.318 22.451 19.677 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.345 21.089 19.329 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.281 21.002 17.850 1.00 0.00 H new