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 6.651 2.384 9.662 1.00 0.00 N ATOM 36 CA ARG A 3 7.301 3.665 9.456 1.00 0.00 C ATOM 37 C ARG A 3 8.786 3.444 9.454 1.00 0.00 C ATOM 38 O ARG A 3 9.551 4.327 9.090 1.00 0.00 O ATOM 39 CB ARG A 3 6.981 4.726 10.534 1.00 0.00 C ATOM 40 CG ARG A 3 7.467 6.129 10.140 1.00 0.00 C ATOM 41 CD ARG A 3 7.085 7.197 11.172 1.00 0.00 C ATOM 42 NE ARG A 3 7.847 6.940 12.436 1.00 0.00 N ATOM 43 CZ ARG A 3 9.130 7.396 12.580 1.00 0.00 C ATOM 44 NH1 ARG A 3 9.729 8.096 11.573 1.00 0.00 N ATOM 45 NH2 ARG A 3 9.808 7.151 13.737 1.00 0.00 N ATOM 0 HA ARG A 3 6.924 4.053 8.510 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.905 4.752 10.705 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.447 4.435 11.476 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.550 6.114 10.022 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.044 6.397 9.172 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.314 8.191 10.789 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.013 7.169 11.365 1.00 0.00 H new ATOM 0 HE ARG A 3 7.406 6.421 13.196 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.221 8.282 10.708 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.685 8.434 11.685 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.359 6.630 14.491 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.764 7.489 13.849 1.00 0.00 H new ATOM 59 N LEU A 4 9.233 2.241 9.874 1.00 0.00 N ATOM 60 CA LEU A 4 10.651 1.940 9.899 1.00 0.00 C ATOM 61 C LEU A 4 11.212 2.178 8.518 1.00 0.00 C ATOM 62 O LEU A 4 12.372 2.563 8.367 1.00 0.00 O ATOM 63 CB LEU A 4 10.954 0.481 10.310 1.00 0.00 C ATOM 64 CG LEU A 4 12.174 0.363 11.242 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.454 0.883 10.567 1.00 0.00 C ATOM 66 CD2 LEU A 4 11.924 1.071 12.584 1.00 0.00 C ATOM 0 H LEU A 4 8.630 1.483 10.193 1.00 0.00 H new ATOM 0 HA LEU A 4 11.111 2.588 10.645 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.080 0.060 10.808 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.128 -0.115 9.414 1.00 0.00 H new ATOM 0 HG LEU A 4 12.322 -0.697 11.450 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.294 0.784 11.255 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.652 0.302 9.666 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.325 1.932 10.301 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.804 0.969 13.219 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.725 2.128 12.406 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.065 0.619 13.080 1.00 0.00 H new ATOM 78 N SER A 5 10.387 1.961 7.468 1.00 0.00 N ATOM 79 CA SER A 5 10.840 2.205 6.122 1.00 0.00 C ATOM 80 C SER A 5 10.688 3.680 5.890 1.00 0.00 C ATOM 81 O SER A 5 9.838 4.120 5.121 1.00 0.00 O ATOM 82 CB SER A 5 10.022 1.459 5.051 1.00 0.00 C ATOM 83 OG SER A 5 10.248 0.059 5.152 1.00 0.00 O ATOM 0 H SER A 5 9.427 1.624 7.546 1.00 0.00 H new ATOM 0 HA SER A 5 11.866 1.848 6.031 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.961 1.674 5.177 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.302 1.810 4.058 1.00 0.00 H new ATOM 0 HG SER A 5 9.723 -0.407 4.469 1.00 0.00 H new ATOM 89 N LYS A 6 11.527 4.474 6.587 1.00 0.00 N ATOM 90 CA LYS A 6 11.472 5.908 6.477 1.00 0.00 C ATOM 91 C LYS A 6 12.863 6.403 6.380 1.00 0.00 C ATOM 92 O LYS A 6 13.243 7.090 5.436 1.00 0.00 O ATOM 93 CB LYS A 6 10.846 6.562 7.730 1.00 0.00 C ATOM 94 CG LYS A 6 11.244 8.038 7.953 1.00 0.00 C ATOM 95 CD LYS A 6 11.098 8.913 6.703 1.00 0.00 C ATOM 96 CE LYS A 6 11.921 10.209 6.787 1.00 0.00 C ATOM 0 H LYS A 6 12.242 4.127 7.226 1.00 0.00 H new ATOM 0 HA LYS A 6 10.865 6.161 5.608 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.761 6.500 7.652 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.136 5.985 8.608 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.628 8.454 8.751 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.278 8.078 8.295 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.412 8.344 5.828 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.047 9.163 6.560 1.00 0.00 H new ATOM 107 N PHE A 7 13.663 6.016 7.369 1.00 0.00 N ATOM 108 CA PHE A 7 15.020 6.443 7.466 1.00 0.00 C ATOM 109 C PHE A 7 15.744 6.183 6.173 1.00 0.00 C ATOM 110 O PHE A 7 16.509 7.028 5.713 1.00 0.00 O ATOM 111 CB PHE A 7 15.705 5.655 8.558 1.00 0.00 C ATOM 112 CG PHE A 7 15.022 5.768 9.850 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.226 4.737 10.278 1.00 0.00 C ATOM 114 CD2 PHE A 7 15.153 6.896 10.618 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.567 4.828 11.459 1.00 0.00 C ATOM 116 CE2 PHE A 7 14.492 6.984 11.806 1.00 0.00 C ATOM 117 CZ PHE A 7 13.700 5.947 12.219 1.00 0.00 C ATOM 0 H PHE A 7 13.369 5.393 8.121 1.00 0.00 H new ATOM 0 HA PHE A 7 15.038 7.510 7.686 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.753 4.606 8.268 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.732 6.004 8.663 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.124 3.849 9.672 1.00 0.00 H new ATOM 0 HD2 PHE A 7 15.777 7.711 10.283 1.00 0.00 H new ATOM 0 HE1 PHE A 7 12.939 4.016 11.794 1.00 0.00 H new ATOM 0 HE2 PHE A 7 14.592 7.868 12.419 1.00 0.00 H new ATOM 0 HZ PHE A 7 13.175 6.019 13.160 1.00 0.00 H new ATOM 127 N PHE A 8 15.521 5.006 5.547 1.00 0.00 N ATOM 128 CA PHE A 8 16.194 4.729 4.305 1.00 0.00 C ATOM 129 C PHE A 8 15.276 5.040 3.161 1.00 0.00 C ATOM 130 O PHE A 8 15.723 5.161 2.028 1.00 0.00 O ATOM 131 CB PHE A 8 16.700 3.287 4.164 1.00 0.00 C ATOM 132 CG PHE A 8 15.741 2.270 4.646 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.792 1.745 3.804 1.00 0.00 C ATOM 134 CD2 PHE A 8 15.792 1.850 5.952 1.00 0.00 C ATOM 135 CE1 PHE A 8 13.907 0.808 4.264 1.00 0.00 C ATOM 136 CE2 PHE A 8 14.910 0.916 6.412 1.00 0.00 C ATOM 137 CZ PHE A 8 13.966 0.392 5.570 1.00 0.00 C ATOM 0 H PHE A 8 14.899 4.271 5.883 1.00 0.00 H new ATOM 0 HA PHE A 8 17.079 5.366 4.296 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.926 3.092 3.116 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.634 3.184 4.717 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.744 2.072 2.776 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.535 2.261 6.619 1.00 0.00 H new ATOM 0 HE1 PHE A 8 13.162 0.396 3.599 1.00 0.00 H new ATOM 0 HE2 PHE A 8 14.957 0.590 7.441 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.269 -0.348 5.934 1.00 0.00 H new ATOM 147 N ARG A 9 13.962 5.180 3.430 1.00 0.00 N ATOM 148 CA ARG A 9 13.026 5.501 2.379 1.00 0.00 C ATOM 149 C ARG A 9 13.333 6.884 1.897 1.00 0.00 C ATOM 150 O ARG A 9 13.290 7.162 0.699 1.00 0.00 O ATOM 151 CB ARG A 9 11.566 5.459 2.839 1.00 0.00 C ATOM 152 CG ARG A 9 10.591 5.706 1.695 1.00 0.00 C ATOM 153 CD ARG A 9 10.200 7.174 1.587 1.00 0.00 C ATOM 154 NE ARG A 9 9.101 7.306 0.587 1.00 0.00 N ATOM 155 CZ ARG A 9 8.590 8.537 0.283 1.00 0.00 C ATOM 156 NH1 ARG A 9 9.086 9.653 0.894 1.00 0.00 N ATOM 157 NH2 ARG A 9 7.585 8.648 -0.633 1.00 0.00 N ATOM 0 H ARG A 9 13.548 5.074 4.356 1.00 0.00 H new ATOM 0 HA ARG A 9 13.137 4.752 1.595 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.357 4.488 3.288 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.410 6.209 3.614 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.042 5.381 0.757 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.696 5.102 1.844 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.875 7.550 2.557 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.059 7.772 1.285 1.00 0.00 H new ATOM 0 HE ARG A 9 8.729 6.474 0.128 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.838 9.568 1.578 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.704 10.571 0.667 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.216 7.814 -1.089 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.202 9.565 -0.861 1.00 0.00 H new ATOM 171 N ASN A 10 13.661 7.790 2.844 1.00 0.00 N ATOM 172 CA ASN A 10 13.976 9.150 2.496 1.00 0.00 C ATOM 173 C ASN A 10 15.173 9.125 1.588 1.00 0.00 C ATOM 174 O ASN A 10 15.265 9.921 0.655 1.00 0.00 O ATOM 175 CB ASN A 10 14.280 10.027 3.727 1.00 0.00 C ATOM 176 CG ASN A 10 13.021 10.262 4.558 1.00 0.00 C ATOM 177 OD1 ASN A 10 11.972 10.615 4.021 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.120 10.048 5.905 1.00 0.00 N ATOM 0 H ASN A 10 13.708 7.585 3.842 1.00 0.00 H new ATOM 0 HA ASN A 10 13.107 9.591 2.007 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.041 9.546 4.342 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.690 10.984 3.404 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.009 9.756 6.311 1.00 0.00 H new ATOM 184 N PHE A 11 16.140 8.214 1.858 1.00 0.00 N ATOM 185 CA PHE A 11 17.292 8.108 0.997 1.00 0.00 C ATOM 186 C PHE A 11 16.809 7.585 -0.333 1.00 0.00 C ATOM 187 O PHE A 11 17.072 8.191 -1.370 1.00 0.00 O ATOM 188 CB PHE A 11 18.377 7.150 1.536 1.00 0.00 C ATOM 189 CG PHE A 11 19.295 7.801 2.517 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.291 7.432 3.845 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.156 8.793 2.102 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.136 8.044 4.741 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.000 9.403 2.996 1.00 0.00 C ATOM 194 CZ PHE A 11 20.990 9.030 4.316 1.00 0.00 C ATOM 0 H PHE A 11 16.128 7.569 2.648 1.00 0.00 H new ATOM 0 HA PHE A 11 17.752 9.094 0.926 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.896 6.294 2.010 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.961 6.765 0.700 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.620 6.657 4.184 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.167 9.093 1.065 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.127 7.748 5.780 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.673 10.178 2.660 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.653 9.512 5.019 1.00 0.00 H new ATOM 204 N ILE A 12 16.069 6.444 -0.308 1.00 0.00 N ATOM 205 CA ILE A 12 15.526 5.865 -1.507 1.00 0.00 C ATOM 206 C ILE A 12 14.962 4.519 -1.150 1.00 0.00 C ATOM 207 O ILE A 12 15.567 3.744 -0.411 1.00 0.00 O ATOM 208 CB ILE A 12 16.530 5.677 -2.615 1.00 0.00 C ATOM 209 CG1 ILE A 12 15.867 5.038 -3.836 1.00 0.00 C ATOM 210 CG2 ILE A 12 17.715 4.834 -2.095 1.00 0.00 C ATOM 211 CD1 ILE A 12 16.757 5.115 -5.065 1.00 0.00 C ATOM 0 H ILE A 12 15.850 5.928 0.544 1.00 0.00 H new ATOM 0 HA ILE A 12 14.775 6.559 -1.885 1.00 0.00 H new ATOM 0 HB ILE A 12 16.914 6.647 -2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.635 3.995 -3.620 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.921 5.539 -4.040 1.00 0.00 H new ATOM 0 HG21 ILE A 12 18.443 4.697 -2.895 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.188 5.348 -1.259 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.352 3.861 -1.764 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.250 4.650 -5.911 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.968 6.159 -5.297 1.00 0.00 H new ATOM 0 HD13 ILE A 12 17.693 4.591 -4.870 1.00 0.00 H new ATOM 223 N LEU A 13 13.761 4.219 -1.684 1.00 0.00 N ATOM 224 CA LEU A 13 13.134 2.953 -1.427 1.00 0.00 C ATOM 225 C LEU A 13 12.787 2.362 -2.758 1.00 0.00 C ATOM 226 O LEU A 13 12.054 2.958 -3.546 1.00 0.00 O ATOM 227 CB LEU A 13 11.842 3.072 -0.598 1.00 0.00 C ATOM 228 CG LEU A 13 11.278 1.708 -0.163 1.00 0.00 C ATOM 229 CD1 LEU A 13 10.789 1.748 1.294 1.00 0.00 C ATOM 230 CD2 LEU A 13 10.161 1.233 -1.110 1.00 0.00 C ATOM 0 H LEU A 13 13.228 4.845 -2.288 1.00 0.00 H new ATOM 0 HA LEU A 13 13.825 2.338 -0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.040 3.676 0.287 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.089 3.600 -1.183 1.00 0.00 H new ATOM 0 HG LEU A 13 12.090 0.984 -0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.396 0.770 1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.621 2.005 1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.003 2.497 1.394 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.785 0.267 -0.774 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.348 1.959 -1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.558 1.136 -2.121 1.00 0.00 H new