USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 1 GLU N :NH3+ 143:sc= -0.131 (180deg=-1.12) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.116 USER MOD Single : A 13 ASN : amide:sc= -0.0327 K(o=-0.033,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.958 -7.853 -3.603 1.00 0.00 N ATOM 2 CA GLU A 1 -4.778 -7.075 -4.086 1.00 0.00 C ATOM 3 C GLU A 1 -4.573 -7.298 -5.590 1.00 0.00 C ATOM 4 O GLU A 1 -5.400 -7.886 -6.259 1.00 0.00 O ATOM 5 CB GLU A 1 -3.580 -7.616 -3.294 1.00 0.00 C ATOM 6 CG GLU A 1 -3.418 -9.121 -3.545 1.00 0.00 C ATOM 7 CD GLU A 1 -2.182 -9.633 -2.802 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.110 -9.597 -3.383 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.328 -10.053 -1.666 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.764 -8.222 -2.650 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.793 -7.234 -3.572 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.140 -8.646 -4.251 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.909 -6.003 -3.938 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.672 -7.090 -3.589 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.724 -7.430 -2.230 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.306 -9.655 -3.206 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.319 -9.314 -4.613 1.00 0.00 H new ATOM 17 N LEU A 2 -3.466 -6.836 -6.120 1.00 0.00 N ATOM 18 CA LEU A 2 -3.174 -7.017 -7.580 1.00 0.00 C ATOM 19 C LEU A 2 -4.366 -6.577 -8.449 1.00 0.00 C ATOM 20 O LEU A 2 -5.034 -7.387 -9.061 1.00 0.00 O ATOM 21 CB LEU A 2 -2.908 -8.517 -7.741 1.00 0.00 C ATOM 22 CG LEU A 2 -2.504 -8.824 -9.185 1.00 0.00 C ATOM 23 CD1 LEU A 2 -1.145 -8.187 -9.484 1.00 0.00 C ATOM 24 CD2 LEU A 2 -2.407 -10.339 -9.370 1.00 0.00 C ATOM 0 H LEU A 2 -2.745 -6.336 -5.600 1.00 0.00 H new ATOM 0 HA LEU A 2 -2.329 -6.409 -7.903 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.117 -8.830 -7.059 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -3.801 -9.084 -7.476 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.251 -8.418 -9.867 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.859 -8.407 -10.513 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.211 -7.108 -9.348 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.396 -8.593 -8.804 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.119 -10.562 -10.397 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.658 -10.742 -8.688 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.374 -10.794 -9.157 1.00 0.00 H new ATOM 36 N LEU A 3 -4.628 -5.295 -8.504 1.00 0.00 N ATOM 37 CA LEU A 3 -5.759 -4.784 -9.328 1.00 0.00 C ATOM 38 C LEU A 3 -5.254 -3.722 -10.312 1.00 0.00 C ATOM 39 O LEU A 3 -4.062 -3.525 -10.457 1.00 0.00 O ATOM 40 CB LEU A 3 -6.757 -4.180 -8.333 1.00 0.00 C ATOM 41 CG LEU A 3 -6.084 -3.076 -7.510 1.00 0.00 C ATOM 42 CD1 LEU A 3 -7.095 -1.970 -7.218 1.00 0.00 C ATOM 43 CD2 LEU A 3 -5.568 -3.662 -6.189 1.00 0.00 C ATOM 0 H LEU A 3 -4.100 -4.577 -8.008 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.223 -5.572 -9.922 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.614 -3.772 -8.869 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.136 -4.958 -7.670 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.247 -2.663 -8.073 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.616 -1.185 -6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.459 -1.552 -8.157 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.933 -2.382 -6.656 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.090 -2.876 -5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.403 -4.077 -5.624 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.844 -4.450 -6.398 1.00 0.00 H new ATOM 55 N GLU A 4 -6.146 -3.049 -11.002 1.00 0.00 N ATOM 56 CA GLU A 4 -5.715 -2.016 -11.991 1.00 0.00 C ATOM 57 C GLU A 4 -4.720 -1.011 -11.374 1.00 0.00 C ATOM 58 O GLU A 4 -3.763 -0.621 -12.019 1.00 0.00 O ATOM 59 CB GLU A 4 -7.004 -1.309 -12.461 1.00 0.00 C ATOM 60 CG GLU A 4 -6.619 -0.385 -13.591 1.00 0.00 C ATOM 61 CD GLU A 4 -7.865 0.181 -14.291 1.00 0.00 C ATOM 62 OE1 GLU A 4 -8.969 -0.156 -13.885 1.00 0.00 O ATOM 63 OE2 GLU A 4 -7.692 0.946 -15.225 1.00 0.00 O ATOM 0 H GLU A 4 -7.155 -3.173 -10.920 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.187 -2.477 -12.826 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.743 -2.038 -12.794 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.456 -0.749 -11.643 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.012 0.434 -13.205 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.006 -0.924 -14.313 1.00 0.00 H new ATOM 70 N LEU A 5 -4.922 -0.595 -10.146 1.00 0.00 N ATOM 71 CA LEU A 5 -3.991 0.359 -9.516 1.00 0.00 C ATOM 72 C LEU A 5 -3.816 0.010 -8.045 1.00 0.00 C ATOM 73 O LEU A 5 -4.665 -0.603 -7.428 1.00 0.00 O ATOM 74 CB LEU A 5 -4.658 1.711 -9.688 1.00 0.00 C ATOM 75 CG LEU A 5 -3.808 2.819 -9.077 1.00 0.00 C ATOM 76 CD1 LEU A 5 -2.685 3.206 -10.044 1.00 0.00 C ATOM 77 CD2 LEU A 5 -4.711 4.017 -8.820 1.00 0.00 C ATOM 0 H LEU A 5 -5.703 -0.886 -9.558 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.995 0.344 -9.959 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.816 1.911 -10.748 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.641 1.699 -9.216 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.357 2.481 -8.144 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.081 3.998 -9.602 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.057 2.337 -10.239 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.117 3.559 -10.981 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.126 4.826 -8.382 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.147 4.353 -9.761 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.507 3.732 -8.133 1.00 0.00 H new ATOM 89 N ASP A 6 -2.715 0.402 -7.497 1.00 0.00 N ATOM 90 CA ASP A 6 -2.429 0.115 -6.068 1.00 0.00 C ATOM 91 C ASP A 6 -1.351 1.082 -5.557 1.00 0.00 C ATOM 92 O ASP A 6 -0.255 0.714 -5.234 1.00 0.00 O ATOM 93 CB ASP A 6 -1.913 -1.286 -6.064 1.00 0.00 C ATOM 94 CG ASP A 6 -2.010 -1.886 -4.659 1.00 0.00 C ATOM 95 OD1 ASP A 6 -1.901 -1.134 -3.703 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.196 -3.088 -4.563 1.00 0.00 O ATOM 0 H ASP A 6 -1.983 0.920 -7.983 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.303 0.233 -5.427 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.485 -1.893 -6.766 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.877 -1.300 -6.402 1.00 0.00 H new ATOM 101 N LYS A 7 -1.748 2.291 -5.446 1.00 0.00 N ATOM 102 CA LYS A 7 -0.961 3.452 -4.930 1.00 0.00 C ATOM 103 C LYS A 7 0.541 3.242 -4.739 1.00 0.00 C ATOM 104 O LYS A 7 1.366 3.776 -5.455 1.00 0.00 O ATOM 105 CB LYS A 7 -1.620 3.740 -3.549 1.00 0.00 C ATOM 106 CG LYS A 7 -2.796 2.776 -3.194 1.00 0.00 C ATOM 107 CD LYS A 7 -3.185 2.977 -1.727 1.00 0.00 C ATOM 108 CE LYS A 7 -4.299 1.997 -1.350 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.649 2.335 0.060 1.00 0.00 N ATOM 0 H LYS A 7 -2.692 2.564 -5.720 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.997 4.256 -5.665 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.858 3.669 -2.772 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.989 4.766 -3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.652 2.973 -3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.499 1.741 -3.366 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.317 2.821 -1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.519 4.002 -1.566 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.161 2.107 -2.008 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.962 0.964 -1.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.407 1.705 0.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.811 2.215 0.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.973 3.322 0.110 1.00 0.00 H new ATOM 123 N TRP A 8 0.866 2.524 -3.743 1.00 0.00 N ATOM 124 CA TRP A 8 2.292 2.278 -3.372 1.00 0.00 C ATOM 125 C TRP A 8 2.953 1.287 -4.309 1.00 0.00 C ATOM 126 O TRP A 8 4.144 1.086 -4.284 1.00 0.00 O ATOM 127 CB TRP A 8 2.225 1.735 -1.948 1.00 0.00 C ATOM 128 CG TRP A 8 1.227 0.631 -1.803 1.00 0.00 C ATOM 129 CD1 TRP A 8 0.034 0.761 -1.205 1.00 0.00 C ATOM 130 CD2 TRP A 8 1.310 -0.738 -2.268 1.00 0.00 C ATOM 131 NE1 TRP A 8 -0.622 -0.460 -1.242 1.00 0.00 N ATOM 132 CE2 TRP A 8 0.132 -1.419 -1.891 1.00 0.00 C ATOM 133 CE3 TRP A 8 2.293 -1.443 -2.963 1.00 0.00 C ATOM 134 CZ2 TRP A 8 -0.061 -2.767 -2.200 1.00 0.00 C ATOM 135 CZ3 TRP A 8 2.111 -2.798 -3.280 1.00 0.00 C ATOM 136 CH2 TRP A 8 0.936 -3.461 -2.896 1.00 0.00 C ATOM 0 H TRP A 8 0.190 2.068 -3.130 1.00 0.00 H new ATOM 0 HA TRP A 8 2.895 3.184 -3.444 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.210 1.371 -1.655 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.968 2.545 -1.265 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.353 1.669 -0.766 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.544 -0.629 -0.841 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.202 -0.941 -3.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.970 -3.269 -1.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.878 -3.332 -3.821 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.801 -4.505 -3.137 1.00 0.00 H new ATOM 147 N ALA A 9 2.175 0.672 -5.123 1.00 0.00 N ATOM 148 CA ALA A 9 2.715 -0.338 -6.094 1.00 0.00 C ATOM 149 C ALA A 9 3.849 0.249 -6.930 1.00 0.00 C ATOM 150 O ALA A 9 4.732 -0.458 -7.379 1.00 0.00 O ATOM 151 CB ALA A 9 1.541 -0.729 -6.987 1.00 0.00 C ATOM 0 H ALA A 9 1.166 0.815 -5.173 1.00 0.00 H new ATOM 0 HA ALA A 9 3.130 -1.200 -5.571 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.871 -1.466 -7.719 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.745 -1.155 -6.376 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.167 0.155 -7.504 1.00 0.00 H new ATOM 157 N SER A 10 3.840 1.534 -7.115 1.00 0.00 N ATOM 158 CA SER A 10 4.923 2.190 -7.890 1.00 0.00 C ATOM 159 C SER A 10 6.122 2.400 -6.965 1.00 0.00 C ATOM 160 O SER A 10 6.502 3.514 -6.657 1.00 0.00 O ATOM 161 CB SER A 10 4.348 3.528 -8.344 1.00 0.00 C ATOM 162 OG SER A 10 3.452 4.034 -7.362 1.00 0.00 O ATOM 0 H SER A 10 3.122 2.165 -6.759 1.00 0.00 H new ATOM 0 HA SER A 10 5.255 1.600 -8.744 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.155 4.241 -8.513 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.827 3.405 -9.294 1.00 0.00 H new ATOM 0 HG SER A 10 3.089 4.894 -7.662 1.00 0.00 H new ATOM 168 N LEU A 11 6.704 1.326 -6.515 1.00 0.00 N ATOM 169 CA LEU A 11 7.865 1.412 -5.595 1.00 0.00 C ATOM 170 C LEU A 11 8.818 0.249 -5.878 1.00 0.00 C ATOM 171 O LEU A 11 8.459 -0.687 -6.563 1.00 0.00 O ATOM 172 CB LEU A 11 7.261 1.271 -4.185 1.00 0.00 C ATOM 173 CG LEU A 11 7.243 2.630 -3.482 1.00 0.00 C ATOM 174 CD1 LEU A 11 6.581 2.491 -2.111 1.00 0.00 C ATOM 175 CD2 LEU A 11 8.676 3.144 -3.308 1.00 0.00 C ATOM 0 H LEU A 11 6.417 0.376 -6.751 1.00 0.00 H new ATOM 0 HA LEU A 11 8.427 2.339 -5.707 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.248 0.875 -4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.844 0.558 -3.601 1.00 0.00 H new ATOM 0 HG LEU A 11 6.678 3.338 -4.088 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.570 3.460 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.558 2.135 -2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.142 1.779 -1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.657 4.112 -2.807 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.246 2.435 -2.707 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.145 3.251 -4.286 1.00 0.00 H new ATOM 187 N TRP A 12 10.022 0.285 -5.340 1.00 0.00 N ATOM 188 CA TRP A 12 10.993 -0.828 -5.541 1.00 0.00 C ATOM 189 C TRP A 12 11.387 -0.914 -7.018 1.00 0.00 C ATOM 190 O TRP A 12 11.652 -1.981 -7.537 1.00 0.00 O ATOM 191 CB TRP A 12 10.270 -2.109 -5.105 1.00 0.00 C ATOM 192 CG TRP A 12 9.426 -1.914 -3.851 1.00 0.00 C ATOM 193 CD1 TRP A 12 8.329 -2.650 -3.515 1.00 0.00 C ATOM 194 CD2 TRP A 12 9.589 -0.939 -2.774 1.00 0.00 C ATOM 195 NE1 TRP A 12 7.840 -2.204 -2.302 1.00 0.00 N ATOM 196 CE2 TRP A 12 8.578 -1.152 -1.807 1.00 0.00 C ATOM 197 CE3 TRP A 12 10.508 0.090 -2.541 1.00 0.00 C ATOM 198 CZ2 TRP A 12 8.489 -0.372 -0.653 1.00 0.00 C ATOM 199 CZ3 TRP A 12 10.424 0.881 -1.386 1.00 0.00 C ATOM 200 CH2 TRP A 12 9.418 0.648 -0.440 1.00 0.00 C ATOM 0 H TRP A 12 10.369 1.052 -4.764 1.00 0.00 H new ATOM 0 HA TRP A 12 11.906 -0.676 -4.965 1.00 0.00 H new ATOM 0 HB2 TRP A 12 9.631 -2.454 -5.918 1.00 0.00 H new ATOM 0 HB3 TRP A 12 11.006 -2.892 -4.924 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.909 -3.453 -4.103 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.030 -2.606 -1.830 1.00 0.00 H new ATOM 0 HE3 TRP A 12 11.292 0.277 -3.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.708 -0.556 0.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 11.139 1.674 -1.225 1.00 0.00 H new ATOM 0 HH2 TRP A 12 9.361 1.255 0.451 1.00 0.00 H new ATOM 211 N ASN A 13 11.431 0.208 -7.691 1.00 0.00 N ATOM 212 CA ASN A 13 11.813 0.207 -9.135 1.00 0.00 C ATOM 213 C ASN A 13 13.313 0.476 -9.285 1.00 0.00 C ATOM 214 O ASN A 13 13.734 1.572 -8.952 1.00 0.00 O ATOM 215 CB ASN A 13 10.998 1.341 -9.760 1.00 0.00 C ATOM 216 CG ASN A 13 9.566 0.867 -10.003 1.00 0.00 C ATOM 217 OD1 ASN A 13 9.347 -0.249 -10.430 1.00 0.00 O ATOM 218 ND2 ASN A 13 8.571 1.671 -9.741 1.00 0.00 N ATOM 219 OXT ASN A 13 14.013 -0.418 -9.727 1.00 0.00 O ATOM 0 H ASN A 13 11.218 1.126 -7.301 1.00 0.00 H new ATOM 0 HA ASN A 13 11.613 -0.751 -9.615 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.998 2.209 -9.101 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.453 1.655 -10.700 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.611 1.362 -9.895 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.753 2.608 -9.382 1.00 0.00 H new TER 226 ASN A 13