USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.695 17.981 -10.094 1.00 0.00 N ATOM 36 CA ARG A 3 7.690 18.862 -9.580 1.00 0.00 C ATOM 37 C ARG A 3 8.390 18.178 -8.477 1.00 0.00 C ATOM 38 O ARG A 3 9.613 18.055 -8.459 1.00 0.00 O ATOM 39 CB ARG A 3 7.084 20.156 -9.049 1.00 0.00 C ATOM 40 CG ARG A 3 8.121 21.080 -8.415 1.00 0.00 C ATOM 41 CD ARG A 3 7.549 22.464 -8.115 1.00 0.00 C ATOM 42 NE ARG A 3 8.589 23.271 -7.407 1.00 0.00 N ATOM 43 CZ ARG A 3 9.581 23.902 -8.110 1.00 0.00 C ATOM 44 NH1 ARG A 3 9.624 23.812 -9.471 1.00 0.00 N ATOM 45 NH2 ARG A 3 10.526 24.626 -7.445 1.00 0.00 N ATOM 0 HA ARG A 3 8.373 19.119 -10.389 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.588 20.681 -9.865 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.318 19.917 -8.311 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.489 20.632 -7.492 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.976 21.179 -9.084 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.252 22.959 -9.040 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.654 22.377 -7.499 1.00 0.00 H new ATOM 0 HE ARG A 3 8.560 23.353 -6.391 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.916 23.273 -9.969 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.365 24.284 -9.990 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.492 24.696 -6.428 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.266 25.097 -7.965 1.00 0.00 H new ATOM 59 N LEU A 4 7.599 17.714 -7.526 1.00 0.00 N ATOM 60 CA LEU A 4 8.113 17.022 -6.398 1.00 0.00 C ATOM 61 C LEU A 4 8.615 15.708 -6.903 1.00 0.00 C ATOM 62 O LEU A 4 9.632 15.199 -6.449 1.00 0.00 O ATOM 63 CB LEU A 4 7.017 16.742 -5.352 1.00 0.00 C ATOM 64 CG LEU A 4 5.910 17.810 -5.292 1.00 0.00 C ATOM 65 CD1 LEU A 4 4.893 17.648 -6.445 1.00 0.00 C ATOM 66 CD2 LEU A 4 5.201 17.767 -3.929 1.00 0.00 C ATOM 0 H LEU A 4 6.584 17.816 -7.531 1.00 0.00 H new ATOM 0 HA LEU A 4 8.887 17.624 -5.922 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.562 15.776 -5.570 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.481 16.661 -4.369 1.00 0.00 H new ATOM 0 HG LEU A 4 6.382 18.785 -5.412 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.128 18.421 -6.367 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.408 17.743 -7.401 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.424 16.666 -6.382 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.421 18.528 -3.901 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.755 16.783 -3.782 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.924 17.959 -3.136 1.00 0.00 H new ATOM 78 N SER A 5 7.901 15.166 -7.905 1.00 0.00 N ATOM 79 CA SER A 5 8.242 13.882 -8.485 1.00 0.00 C ATOM 80 C SER A 5 8.140 12.818 -7.414 1.00 0.00 C ATOM 81 O SER A 5 7.041 12.453 -7.004 1.00 0.00 O ATOM 82 CB SER A 5 9.649 13.830 -9.121 1.00 0.00 C ATOM 83 OG SER A 5 9.687 14.653 -10.280 1.00 0.00 O ATOM 0 H SER A 5 7.083 15.610 -8.322 1.00 0.00 H new ATOM 0 HA SER A 5 7.534 13.709 -9.296 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.396 14.166 -8.401 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.900 12.803 -9.385 1.00 0.00 H new ATOM 0 HG SER A 5 10.582 14.617 -10.678 1.00 0.00 H new ATOM 104 N PHE A 7 9.908 13.275 -4.701 1.00 0.00 N ATOM 105 CA PHE A 7 10.374 14.124 -3.653 1.00 0.00 C ATOM 106 C PHE A 7 10.948 13.365 -2.505 1.00 0.00 C ATOM 107 O PHE A 7 12.047 12.812 -2.578 1.00 0.00 O ATOM 108 CB PHE A 7 9.253 15.071 -3.156 1.00 0.00 C ATOM 109 CG PHE A 7 7.861 14.544 -3.104 1.00 0.00 C ATOM 110 CD1 PHE A 7 7.139 14.610 -1.934 1.00 0.00 C ATOM 111 CD2 PHE A 7 7.246 14.070 -4.232 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.846 14.216 -1.908 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.955 13.663 -4.195 1.00 0.00 C ATOM 114 CZ PHE A 7 5.253 13.744 -3.027 1.00 0.00 C ATOM 0 HA PHE A 7 11.179 14.720 -4.084 1.00 0.00 H new ATOM 0 HB2 PHE A 7 9.520 15.407 -2.154 1.00 0.00 H new ATOM 0 HB3 PHE A 7 9.252 15.952 -3.798 1.00 0.00 H new ATOM 0 HD1 PHE A 7 7.607 14.978 -1.033 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.796 14.020 -5.160 1.00 0.00 H new ATOM 0 HE1 PHE A 7 5.284 14.279 -0.988 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.483 13.276 -5.086 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.220 13.430 -2.997 1.00 0.00 H new ATOM 124 N PHE A 8 10.211 13.374 -1.404 1.00 0.00 N ATOM 125 CA PHE A 8 10.644 12.706 -0.209 1.00 0.00 C ATOM 126 C PHE A 8 9.511 11.826 0.177 1.00 0.00 C ATOM 127 O PHE A 8 9.469 11.289 1.264 1.00 0.00 O ATOM 128 CB PHE A 8 10.943 13.707 0.930 1.00 0.00 C ATOM 129 CG PHE A 8 10.713 15.000 0.387 1.00 0.00 C ATOM 130 CD1 PHE A 8 9.456 15.475 0.382 1.00 0.00 C ATOM 131 CD2 PHE A 8 11.705 15.629 -0.296 1.00 0.00 C ATOM 132 CE1 PHE A 8 9.165 16.573 -0.314 1.00 0.00 C ATOM 133 CE2 PHE A 8 11.425 16.755 -0.964 1.00 0.00 C ATOM 134 CZ PHE A 8 10.140 17.213 -0.981 1.00 0.00 C ATOM 0 H PHE A 8 9.308 13.842 -1.324 1.00 0.00 H new ATOM 0 HA PHE A 8 11.567 12.154 -0.384 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.297 13.524 1.789 1.00 0.00 H new ATOM 0 HB3 PHE A 8 11.971 13.607 1.277 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.683 14.968 0.941 1.00 0.00 H new ATOM 0 HD2 PHE A 8 12.707 15.226 -0.300 1.00 0.00 H new ATOM 0 HE1 PHE A 8 8.152 16.946 -0.342 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.205 17.293 -1.482 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.902 18.106 -1.540 1.00 0.00 H new ATOM 144 N ARG A 9 8.556 11.684 -0.769 1.00 0.00 N ATOM 145 CA ARG A 9 7.368 10.874 -0.583 1.00 0.00 C ATOM 146 C ARG A 9 7.777 9.471 -0.235 1.00 0.00 C ATOM 147 O ARG A 9 7.069 8.774 0.491 1.00 0.00 O ATOM 148 CB ARG A 9 6.508 10.811 -1.857 1.00 0.00 C ATOM 149 CG ARG A 9 5.117 10.227 -1.616 1.00 0.00 C ATOM 150 CD ARG A 9 4.199 10.397 -2.832 1.00 0.00 C ATOM 151 NE ARG A 9 2.865 9.813 -2.502 1.00 0.00 N ATOM 152 CZ ARG A 9 1.805 9.988 -3.345 1.00 0.00 C ATOM 153 NH1 ARG A 9 1.963 10.687 -4.508 1.00 0.00 N ATOM 154 NH2 ARG A 9 0.588 9.461 -3.025 1.00 0.00 N ATOM 0 H ARG A 9 8.604 12.137 -1.682 1.00 0.00 H new ATOM 0 HA ARG A 9 6.782 11.332 0.214 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.407 11.815 -2.269 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.023 10.209 -2.606 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.206 9.168 -1.376 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.665 10.713 -0.751 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.098 11.452 -3.086 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.626 9.899 -3.702 1.00 0.00 H new ATOM 0 HE ARG A 9 2.745 9.280 -1.641 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.874 11.079 -4.748 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.170 10.817 -5.137 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.471 8.937 -2.157 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.205 9.591 -3.653 1.00 0.00 H new ATOM 168 N ASN A 10 8.936 9.022 -0.764 1.00 0.00 N ATOM 169 CA ASN A 10 9.418 7.690 -0.476 1.00 0.00 C ATOM 170 C ASN A 10 9.655 7.591 1.013 1.00 0.00 C ATOM 171 O ASN A 10 9.624 6.502 1.584 1.00 0.00 O ATOM 172 CB ASN A 10 10.727 7.357 -1.217 1.00 0.00 C ATOM 173 CG ASN A 10 10.500 7.203 -2.719 1.00 0.00 C ATOM 174 OD1 ASN A 10 9.717 6.359 -3.150 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.194 8.049 -3.539 1.00 0.00 N ATOM 0 H ASN A 10 9.535 9.568 -1.383 1.00 0.00 H new ATOM 0 HA ASN A 10 8.667 6.977 -0.816 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.458 8.146 -1.038 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.148 6.435 -0.816 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.071 7.994 -4.550 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.834 8.735 -3.140 1.00 0.00 H new ATOM 181 N PHE A 11 9.911 8.748 1.670 1.00 0.00 N ATOM 182 CA PHE A 11 10.111 8.769 3.095 1.00 0.00 C ATOM 183 C PHE A 11 8.835 9.309 3.692 1.00 0.00 C ATOM 184 O PHE A 11 8.009 8.543 4.185 1.00 0.00 O ATOM 185 CB PHE A 11 11.287 9.664 3.539 1.00 0.00 C ATOM 186 CG PHE A 11 12.613 9.210 3.020 1.00 0.00 C ATOM 187 CD1 PHE A 11 13.126 9.736 1.852 1.00 0.00 C ATOM 188 CD2 PHE A 11 13.342 8.258 3.701 1.00 0.00 C ATOM 189 CE1 PHE A 11 14.346 9.315 1.375 1.00 0.00 C ATOM 190 CE2 PHE A 11 14.562 7.839 3.222 1.00 0.00 C ATOM 191 CZ PHE A 11 15.063 8.368 2.060 1.00 0.00 C ATOM 0 H PHE A 11 9.979 9.660 1.218 1.00 0.00 H new ATOM 0 HA PHE A 11 10.354 7.761 3.430 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.104 10.684 3.201 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.322 9.690 4.628 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.566 10.483 1.309 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.953 7.838 4.617 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.740 9.731 0.459 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.126 7.093 3.762 1.00 0.00 H new ATOM 0 HZ PHE A 11 16.021 8.039 1.685 1.00 0.00 H new ATOM 201 N ILE A 12 8.629 10.658 3.642 1.00 0.00 N ATOM 202 CA ILE A 12 7.453 11.244 4.162 1.00 0.00 C ATOM 203 C ILE A 12 7.252 12.509 3.470 1.00 0.00 C ATOM 204 O ILE A 12 8.170 13.142 2.954 1.00 0.00 O ATOM 205 CB ILE A 12 7.442 11.576 5.630 1.00 0.00 C ATOM 206 CG1 ILE A 12 8.406 12.735 5.975 1.00 0.00 C ATOM 207 CG2 ILE A 12 7.731 10.308 6.449 1.00 0.00 C ATOM 208 CD1 ILE A 12 7.741 14.121 5.872 1.00 0.00 C ATOM 0 H ILE A 12 9.289 11.322 3.238 1.00 0.00 H new ATOM 0 HA ILE A 12 6.683 10.487 4.014 1.00 0.00 H new ATOM 0 HB ILE A 12 6.448 11.936 5.896 1.00 0.00 H new ATOM 0 HG12 ILE A 12 8.787 12.595 6.987 1.00 0.00 H new ATOM 0 HG13 ILE A 12 9.264 12.699 5.304 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.722 10.551 7.511 1.00 0.00 H new ATOM 0 HG22 ILE A 12 6.967 9.559 6.242 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.709 9.913 6.175 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.468 14.893 6.126 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.384 14.279 4.854 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.900 14.173 6.563 1.00 0.00 H new