USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 106 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 NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 LYS CE :(H bumps) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 7.064 2.695 10.368 1.00 0.00 N ATOM 36 CA ARG A 3 7.889 3.881 10.224 1.00 0.00 C ATOM 37 C ARG A 3 9.316 3.446 10.059 1.00 0.00 C ATOM 38 O ARG A 3 10.172 4.229 9.677 1.00 0.00 O ATOM 39 CB ARG A 3 7.827 4.854 11.423 1.00 0.00 C ATOM 40 CG ARG A 3 8.659 6.124 11.188 1.00 0.00 C ATOM 41 CD ARG A 3 8.425 7.191 12.264 1.00 0.00 C ATOM 42 NE ARG A 3 8.874 6.648 13.587 1.00 0.00 N ATOM 43 CZ ARG A 3 10.192 6.707 13.952 1.00 0.00 C ATOM 44 NH1 ARG A 3 11.116 7.266 13.116 1.00 0.00 N ATOM 45 NH2 ARG A 3 10.583 6.204 15.158 1.00 0.00 N ATOM 0 HA ARG A 3 7.502 4.420 9.359 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.790 5.132 11.609 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.187 4.347 12.318 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.717 5.862 11.166 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.413 6.539 10.211 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.977 8.099 12.022 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.370 7.461 12.305 1.00 0.00 H new ATOM 0 HE ARG A 3 8.192 6.231 14.220 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.826 7.643 12.214 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.097 7.307 13.394 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.894 5.786 15.784 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.564 6.246 15.434 1.00 0.00 H new ATOM 59 N LEU A 4 9.610 2.164 10.342 1.00 0.00 N ATOM 60 CA LEU A 4 10.964 1.683 10.205 1.00 0.00 C ATOM 61 C LEU A 4 11.400 1.879 8.780 1.00 0.00 C ATOM 62 O LEU A 4 12.556 2.220 8.522 1.00 0.00 O ATOM 63 CB LEU A 4 11.139 0.198 10.573 1.00 0.00 C ATOM 64 CG LEU A 4 12.594 -0.266 10.415 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.543 0.645 11.208 1.00 0.00 C ATOM 66 CD2 LEU A 4 12.758 -1.737 10.827 1.00 0.00 C ATOM 0 H LEU A 4 8.934 1.469 10.659 1.00 0.00 H new ATOM 0 HA LEU A 4 11.573 2.254 10.905 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.818 0.039 11.602 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.493 -0.411 9.940 1.00 0.00 H new ATOM 0 HG LEU A 4 12.859 -0.192 9.360 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.569 0.299 11.083 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.458 1.668 10.840 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.277 0.616 12.265 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.799 -2.035 10.704 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.467 -1.857 11.871 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.124 -2.363 10.199 1.00 0.00 H new ATOM 78 N SER A 5 10.485 1.659 7.809 1.00 0.00 N ATOM 79 CA SER A 5 10.831 1.854 6.420 1.00 0.00 C ATOM 80 C SER A 5 10.798 3.337 6.153 1.00 0.00 C ATOM 81 O SER A 5 10.070 3.809 5.285 1.00 0.00 O ATOM 82 CB SER A 5 9.849 1.173 5.447 1.00 0.00 C ATOM 83 OG SER A 5 9.921 -0.241 5.591 1.00 0.00 O ATOM 0 H SER A 5 9.526 1.353 7.976 1.00 0.00 H new ATOM 0 HA SER A 5 11.812 1.410 6.253 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.833 1.515 5.644 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.087 1.455 4.421 1.00 0.00 H new ATOM 0 HG SER A 5 9.293 -0.665 4.970 1.00 0.00 H new ATOM 89 N LYS A 6 11.608 4.096 6.921 1.00 0.00 N ATOM 90 CA LYS A 6 11.668 5.531 6.778 1.00 0.00 C ATOM 91 C LYS A 6 13.054 5.902 6.436 1.00 0.00 C ATOM 92 O LYS A 6 13.298 6.699 5.552 1.00 0.00 O ATOM 93 CB LYS A 6 11.376 6.284 8.083 1.00 0.00 C ATOM 94 CG LYS A 6 11.710 7.783 7.974 1.00 0.00 C ATOM 95 CD LYS A 6 12.970 8.200 8.740 1.00 0.00 C ATOM 96 CE LYS A 6 13.494 9.577 8.295 1.00 0.00 C ATOM 0 H LYS A 6 12.223 3.720 7.642 1.00 0.00 H new ATOM 0 HA LYS A 6 10.925 5.795 6.025 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.324 6.165 8.342 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.955 5.842 8.894 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.835 8.041 6.922 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.864 8.361 8.346 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.752 8.224 9.808 1.00 0.00 H new ATOM 0 HD3 LYS A 6 13.748 7.452 8.590 1.00 0.00 H new ATOM 107 N PHE A 7 13.998 5.321 7.166 1.00 0.00 N ATOM 108 CA PHE A 7 15.377 5.632 6.994 1.00 0.00 C ATOM 109 C PHE A 7 15.787 5.432 5.561 1.00 0.00 C ATOM 110 O PHE A 7 16.571 6.218 5.034 1.00 0.00 O ATOM 111 CB PHE A 7 16.200 4.731 7.884 1.00 0.00 C ATOM 112 CG PHE A 7 15.834 4.873 9.296 1.00 0.00 C ATOM 113 CD1 PHE A 7 15.011 3.942 9.872 1.00 0.00 C ATOM 114 CD2 PHE A 7 16.275 5.943 10.032 1.00 0.00 C ATOM 115 CE1 PHE A 7 14.629 4.075 11.167 1.00 0.00 C ATOM 116 CE2 PHE A 7 15.895 6.070 11.334 1.00 0.00 C ATOM 117 CZ PHE A 7 15.071 5.133 11.892 1.00 0.00 C ATOM 0 H PHE A 7 13.811 4.625 7.888 1.00 0.00 H new ATOM 0 HA PHE A 7 15.543 6.676 7.261 1.00 0.00 H new ATOM 0 HB2 PHE A 7 16.063 3.694 7.576 1.00 0.00 H new ATOM 0 HB3 PHE A 7 17.257 4.964 7.758 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.665 3.099 9.293 1.00 0.00 H new ATOM 0 HD2 PHE A 7 16.921 6.682 9.581 1.00 0.00 H new ATOM 0 HE1 PHE A 7 13.976 3.342 11.618 1.00 0.00 H new ATOM 0 HE2 PHE A 7 16.243 6.906 11.922 1.00 0.00 H new ATOM 0 HZ PHE A 7 14.768 5.236 12.923 1.00 0.00 H new ATOM 127 N PHE A 8 15.273 4.383 4.882 1.00 0.00 N ATOM 128 CA PHE A 8 15.652 4.196 3.505 1.00 0.00 C ATOM 129 C PHE A 8 14.685 4.946 2.644 1.00 0.00 C ATOM 130 O PHE A 8 15.007 5.300 1.519 1.00 0.00 O ATOM 131 CB PHE A 8 15.690 2.736 3.024 1.00 0.00 C ATOM 132 CG PHE A 8 15.275 1.748 4.049 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.032 1.160 3.986 1.00 0.00 C ATOM 134 CD2 PHE A 8 16.128 1.412 5.073 1.00 0.00 C ATOM 135 CE1 PHE A 8 13.650 0.251 4.934 1.00 0.00 C ATOM 136 CE2 PHE A 8 15.745 0.504 6.021 1.00 0.00 C ATOM 137 CZ PHE A 8 14.506 -0.079 5.952 1.00 0.00 C ATOM 0 H PHE A 8 14.625 3.693 5.262 1.00 0.00 H new ATOM 0 HA PHE A 8 16.675 4.564 3.427 1.00 0.00 H new ATOM 0 HB2 PHE A 8 15.041 2.635 2.154 1.00 0.00 H new ATOM 0 HB3 PHE A 8 16.702 2.499 2.696 1.00 0.00 H new ATOM 0 HD1 PHE A 8 13.355 1.418 3.185 1.00 0.00 H new ATOM 0 HD2 PHE A 8 17.106 1.867 5.129 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.673 -0.207 4.880 1.00 0.00 H new ATOM 0 HE2 PHE A 8 16.419 0.246 6.825 1.00 0.00 H new ATOM 0 HZ PHE A 8 14.205 -0.798 6.700 1.00 0.00 H new ATOM 147 N ARG A 9 13.457 5.186 3.145 1.00 0.00 N ATOM 148 CA ARG A 9 12.481 5.926 2.382 1.00 0.00 C ATOM 149 C ARG A 9 12.964 7.344 2.258 1.00 0.00 C ATOM 150 O ARG A 9 12.748 8.003 1.241 1.00 0.00 O ATOM 151 CB ARG A 9 11.093 5.941 3.019 1.00 0.00 C ATOM 152 CG ARG A 9 10.044 6.473 2.055 1.00 0.00 C ATOM 153 CD ARG A 9 8.924 5.467 1.807 1.00 0.00 C ATOM 154 NE ARG A 9 7.878 6.118 0.965 1.00 0.00 N ATOM 155 CZ ARG A 9 6.759 5.428 0.596 1.00 0.00 C ATOM 156 NH1 ARG A 9 6.587 4.136 1.001 1.00 0.00 N ATOM 157 NH2 ARG A 9 5.812 6.032 -0.177 1.00 0.00 N ATOM 0 H ARG A 9 13.138 4.876 4.063 1.00 0.00 H new ATOM 0 HA ARG A 9 12.381 5.433 1.415 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.824 4.932 3.331 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.110 6.559 3.917 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.620 7.394 2.455 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.519 6.726 1.107 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.315 4.581 1.307 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.496 5.136 2.753 1.00 0.00 H new ATOM 0 HE ARG A 9 8.000 7.085 0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.295 3.685 1.580 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.751 3.622 0.725 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.940 6.998 -0.479 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.976 5.518 -0.454 1.00 0.00 H new ATOM 171 N ASN A 10 13.625 7.842 3.329 1.00 0.00 N ATOM 172 CA ASN A 10 14.171 9.176 3.343 1.00 0.00 C ATOM 173 C ASN A 10 15.150 9.243 2.205 1.00 0.00 C ATOM 174 O ASN A 10 15.316 10.284 1.571 1.00 0.00 O ATOM 175 CB ASN A 10 14.894 9.510 4.669 1.00 0.00 C ATOM 176 CG ASN A 10 13.909 9.683 5.830 1.00 0.00 C ATOM 177 OD1 ASN A 10 12.751 10.041 5.621 1.00 0.00 O ATOM 178 ND2 ASN A 10 14.377 9.399 7.089 1.00 0.00 N ATOM 0 H ASN A 10 13.782 7.318 4.190 1.00 0.00 H new ATOM 0 HA ASN A 10 13.363 9.901 3.245 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.600 8.715 4.908 1.00 0.00 H new ATOM 0 HB3 ASN A 10 15.474 10.425 4.546 1.00 0.00 H new ATOM 0 HD22 ASN A 10 15.345 9.105 7.219 1.00 0.00 H new ATOM 184 N PHE A 11 15.847 8.111 1.951 1.00 0.00 N ATOM 185 CA PHE A 11 16.752 8.038 0.839 1.00 0.00 C ATOM 186 C PHE A 11 15.873 7.777 -0.362 1.00 0.00 C ATOM 187 O PHE A 11 15.262 8.699 -0.898 1.00 0.00 O ATOM 188 CB PHE A 11 17.799 6.903 0.975 1.00 0.00 C ATOM 189 CG PHE A 11 18.960 7.288 1.830 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.166 6.689 3.053 1.00 0.00 C ATOM 191 CD2 PHE A 11 19.836 8.261 1.405 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.234 7.057 3.837 1.00 0.00 C ATOM 193 CE2 PHE A 11 20.902 8.629 2.187 1.00 0.00 C ATOM 194 CZ PHE A 11 21.102 8.027 3.405 1.00 0.00 C ATOM 0 H PHE A 11 15.784 7.259 2.508 1.00 0.00 H new ATOM 0 HA PHE A 11 17.331 8.959 0.766 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.319 6.020 1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.159 6.626 -0.016 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.485 5.926 3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 11 19.683 8.739 0.448 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.390 6.582 4.794 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.584 9.393 1.844 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.940 8.317 4.021 1.00 0.00 H new ATOM 204 N ILE A 12 15.786 6.504 -0.815 1.00 0.00 N ATOM 205 CA ILE A 12 14.932 6.165 -1.925 1.00 0.00 C ATOM 206 C ILE A 12 14.408 4.797 -1.626 1.00 0.00 C ATOM 207 O ILE A 12 15.176 3.867 -1.378 1.00 0.00 O ATOM 208 CB ILE A 12 15.628 6.092 -3.265 1.00 0.00 C ATOM 209 CG1 ILE A 12 16.381 7.398 -3.604 1.00 0.00 C ATOM 210 CG2 ILE A 12 14.569 5.759 -4.335 1.00 0.00 C ATOM 211 CD1 ILE A 12 15.450 8.598 -3.794 1.00 0.00 C ATOM 0 H ILE A 12 16.300 5.718 -0.418 1.00 0.00 H new ATOM 0 HA ILE A 12 14.178 6.947 -2.015 1.00 0.00 H new ATOM 0 HB ILE A 12 16.388 5.311 -3.234 1.00 0.00 H new ATOM 0 HG12 ILE A 12 17.090 7.619 -2.806 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.962 7.249 -4.514 1.00 0.00 H new ATOM 0 HG21 ILE A 12 15.046 5.700 -5.313 1.00 0.00 H new ATOM 0 HG22 ILE A 12 14.103 4.802 -4.101 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.808 6.539 -4.349 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.041 9.483 -4.030 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.758 8.396 -4.611 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.888 8.771 -2.876 1.00 0.00 H new ATOM 223 N LEU A 13 13.077 4.643 -1.645 1.00 0.00 N ATOM 224 CA LEU A 13 12.488 3.361 -1.381 1.00 0.00 C ATOM 225 C LEU A 13 11.418 3.168 -2.411 1.00 0.00 C ATOM 226 O LEU A 13 10.486 3.963 -2.507 1.00 0.00 O ATOM 227 CB LEU A 13 11.855 3.273 0.020 1.00 0.00 C ATOM 228 CG LEU A 13 11.282 1.888 0.343 1.00 0.00 C ATOM 229 CD1 LEU A 13 12.382 0.814 0.330 1.00 0.00 C ATOM 230 CD2 LEU A 13 10.535 1.903 1.685 1.00 0.00 C ATOM 0 H LEU A 13 12.411 5.391 -1.840 1.00 0.00 H new ATOM 0 HA LEU A 13 13.263 2.595 -1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.606 3.531 0.767 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.060 4.014 0.099 1.00 0.00 H new ATOM 0 HG LEU A 13 10.564 1.633 -0.436 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.945 -0.157 0.563 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.843 0.777 -0.657 1.00 0.00 H new ATOM 0 HD13 LEU A 13 13.139 1.059 1.075 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.138 0.909 1.892 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.222 2.192 2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.714 2.619 1.637 1.00 0.00 H new