USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 0.096 9.039 -7.063 1.00 0.00 N ATOM 49 CA PRO A 4 1.239 8.497 -6.347 1.00 0.00 C ATOM 50 C PRO A 4 0.868 8.097 -4.922 1.00 0.00 C ATOM 51 O PRO A 4 1.676 7.513 -4.201 1.00 0.00 O ATOM 52 CB PRO A 4 2.251 9.656 -6.337 1.00 0.00 C ATOM 53 CG PRO A 4 1.564 10.822 -6.986 1.00 0.00 C ATOM 54 CD PRO A 4 0.096 10.501 -7.017 1.00 0.00 C ATOM 0 HA PRO A 4 1.628 7.593 -6.816 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.552 9.900 -5.318 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.156 9.386 -6.881 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.747 11.739 -6.426 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.946 10.983 -7.994 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.422 10.880 -6.136 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.397 10.935 -7.887 1.00 0.00 H new ATOM 62 N VAL A 5 -0.372 8.394 -4.528 1.00 0.00 N ATOM 63 CA VAL A 5 -0.854 8.043 -3.198 1.00 0.00 C ATOM 64 C VAL A 5 -1.343 6.607 -3.206 1.00 0.00 C ATOM 65 O VAL A 5 -1.183 5.866 -2.236 1.00 0.00 O ATOM 66 CB VAL A 5 -1.999 8.968 -2.744 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.377 8.682 -1.299 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.608 10.427 -2.923 1.00 0.00 C ATOM 0 H VAL A 5 -1.056 8.875 -5.112 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.027 8.161 -2.497 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.871 8.770 -3.368 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.187 9.345 -0.997 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.703 7.646 -1.206 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.512 8.849 -0.657 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.429 11.066 -2.597 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.722 10.642 -2.326 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.393 10.620 -3.974 1.00 0.00 H new ATOM 78 N LEU A 6 -1.926 6.228 -4.333 1.00 0.00 N ATOM 79 CA LEU A 6 -2.439 4.887 -4.532 1.00 0.00 C ATOM 80 C LEU A 6 -1.309 3.869 -4.405 1.00 0.00 C ATOM 81 O LEU A 6 -1.426 2.881 -3.681 1.00 0.00 O ATOM 82 CB LEU A 6 -3.090 4.809 -5.915 1.00 0.00 C ATOM 83 CG LEU A 6 -3.105 3.424 -6.570 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.410 3.199 -7.318 1.00 0.00 C ATOM 85 CD2 LEU A 6 -1.918 3.266 -7.508 1.00 0.00 C ATOM 0 H LEU A 6 -2.056 6.845 -5.135 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.184 4.656 -3.771 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.118 5.161 -5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.570 5.498 -6.580 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.027 2.672 -5.785 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.401 2.210 -7.776 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.245 3.269 -6.621 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.520 3.957 -8.094 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.944 2.277 -7.965 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.966 4.027 -8.287 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.992 3.381 -6.945 1.00 0.00 H new ATOM 97 N GLY A 7 -0.209 4.132 -5.105 1.00 0.00 N ATOM 98 CA GLY A 7 0.936 3.243 -5.052 1.00 0.00 C ATOM 99 C GLY A 7 1.614 3.268 -3.697 1.00 0.00 C ATOM 100 O GLY A 7 2.278 2.310 -3.308 1.00 0.00 O ATOM 0 H GLY A 7 -0.091 4.946 -5.708 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.616 2.226 -5.278 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.653 3.530 -5.821 1.00 0.00 H new ATOM 104 N LEU A 8 1.433 4.370 -2.975 1.00 0.00 N ATOM 105 CA LEU A 8 2.007 4.541 -1.652 1.00 0.00 C ATOM 106 C LEU A 8 1.206 3.745 -0.634 1.00 0.00 C ATOM 107 O LEU A 8 1.749 3.126 0.280 1.00 0.00 O ATOM 108 CB LEU A 8 1.975 6.031 -1.304 1.00 0.00 C ATOM 109 CG LEU A 8 1.377 6.373 0.053 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.256 5.850 1.179 1.00 0.00 C ATOM 111 CD2 LEU A 8 1.165 7.873 0.184 1.00 0.00 C ATOM 0 H LEU A 8 0.883 5.168 -3.294 1.00 0.00 H new ATOM 0 HA LEU A 8 3.035 4.179 -1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.994 6.417 -1.341 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.408 6.554 -2.074 1.00 0.00 H new ATOM 0 HG LEU A 8 0.406 5.885 0.129 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.808 6.106 2.139 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.345 4.767 1.098 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.245 6.302 1.108 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.737 8.096 1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.121 8.386 0.081 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.485 8.214 -0.597 1.00 0.00 H new ATOM 123 N VAL A 9 -0.099 3.787 -0.824 1.00 0.00 N ATOM 124 CA VAL A 9 -1.047 3.106 0.031 1.00 0.00 C ATOM 125 C VAL A 9 -1.064 1.629 -0.313 1.00 0.00 C ATOM 126 O VAL A 9 -0.925 0.768 0.556 1.00 0.00 O ATOM 127 CB VAL A 9 -2.441 3.756 -0.129 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.403 2.882 -0.929 1.00 0.00 C ATOM 129 CG2 VAL A 9 -3.030 4.099 1.231 1.00 0.00 C ATOM 0 H VAL A 9 -0.535 4.303 -1.588 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.755 3.200 1.077 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.302 4.676 -0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.367 3.384 -1.012 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.996 2.711 -1.925 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.534 1.926 -0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.011 4.555 1.098 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.130 3.190 1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.372 4.798 1.747 1.00 0.00 H new ATOM 139 N GLY A 10 -1.177 1.352 -1.605 1.00 0.00 N ATOM 140 CA GLY A 10 -1.149 -0.011 -2.070 1.00 0.00 C ATOM 141 C GLY A 10 0.209 -0.615 -1.809 1.00 0.00 C ATOM 142 O GLY A 10 0.357 -1.835 -1.739 1.00 0.00 O ATOM 0 H GLY A 10 -1.288 2.053 -2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.919 -0.593 -1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.373 -0.045 -3.136 1.00 0.00 H new ATOM 146 N SER A 11 1.208 0.257 -1.638 1.00 0.00 N ATOM 147 CA SER A 11 2.563 -0.199 -1.352 1.00 0.00 C ATOM 148 C SER A 11 2.583 -0.887 0.004 1.00 0.00 C ATOM 149 O SER A 11 3.074 -2.007 0.143 1.00 0.00 O ATOM 150 CB SER A 11 3.547 0.975 -1.365 1.00 0.00 C ATOM 151 OG SER A 11 4.659 0.725 -0.521 1.00 0.00 O ATOM 0 H SER A 11 1.102 1.270 -1.693 1.00 0.00 H new ATOM 0 HA SER A 11 2.871 -0.904 -2.125 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.893 1.151 -2.384 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.038 1.882 -1.040 1.00 0.00 H new ATOM 0 HG SER A 11 5.271 1.490 -0.550 1.00 0.00 H new ATOM 157 N ALA A 12 2.020 -0.208 0.998 1.00 0.00 N ATOM 158 CA ALA A 12 1.943 -0.744 2.345 1.00 0.00 C ATOM 159 C ALA A 12 0.755 -1.691 2.478 1.00 0.00 C ATOM 160 O ALA A 12 0.749 -2.579 3.331 1.00 0.00 O ATOM 161 CB ALA A 12 1.837 0.386 3.359 1.00 0.00 C ATOM 0 H ALA A 12 1.609 0.719 0.891 1.00 0.00 H new ATOM 0 HA ALA A 12 2.855 -1.307 2.545 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.780 -0.031 4.364 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.715 1.028 3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.940 0.972 3.158 1.00 0.00 H new ATOM 167 N LEU A 13 -0.254 -1.498 1.625 1.00 0.00 N ATOM 168 CA LEU A 13 -1.444 -2.342 1.651 1.00 0.00 C ATOM 169 C LEU A 13 -1.070 -3.802 1.461 1.00 0.00 C ATOM 170 O LEU A 13 -1.439 -4.663 2.260 1.00 0.00 O ATOM 171 CB LEU A 13 -2.390 -1.925 0.538 1.00 0.00 C ATOM 172 CG LEU A 13 -3.800 -2.510 0.625 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.825 -1.517 0.099 1.00 0.00 C ATOM 174 CD2 LEU A 13 -3.881 -3.820 -0.144 1.00 0.00 C ATOM 0 H LEU A 13 -0.268 -0.768 0.913 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.930 -2.222 2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.465 -0.838 0.536 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.952 -2.216 -0.417 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.025 -2.711 1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.822 -1.952 0.169 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.785 -0.604 0.693 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.604 -1.283 -0.942 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.891 -4.223 -0.072 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.635 -3.643 -1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.175 -4.534 0.279 1.00 0.00 H new ATOM 186 N GLY A 14 -0.304 -4.064 0.411 1.00 0.00 N ATOM 187 CA GLY A 14 0.146 -5.412 0.140 1.00 0.00 C ATOM 188 C GLY A 14 1.207 -5.827 1.131 1.00 0.00 C ATOM 189 O GLY A 14 1.465 -7.015 1.329 1.00 0.00 O ATOM 0 H GLY A 14 0.014 -3.364 -0.259 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.698 -6.100 0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.544 -5.472 -0.873 1.00 0.00 H new ATOM 193 N GLY A 15 1.824 -4.827 1.754 1.00 0.00 N ATOM 194 CA GLY A 15 2.864 -5.084 2.731 1.00 0.00 C ATOM 195 C GLY A 15 2.379 -5.941 3.883 1.00 0.00 C ATOM 196 O GLY A 15 3.166 -6.646 4.514 1.00 0.00 O ATOM 0 H GLY A 15 1.620 -3.840 1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.703 -5.579 2.242 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.236 -4.136 3.119 1.00 0.00 H new