USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.850 -8.934 -2.257 1.00 0.00 N ATOM 2 CA GLU A 1 -13.893 -8.145 -3.064 1.00 0.00 C ATOM 3 C GLU A 1 -12.996 -7.304 -2.114 1.00 0.00 C ATOM 4 O GLU A 1 -13.479 -6.402 -1.421 1.00 0.00 O ATOM 5 CB GLU A 1 -14.672 -7.287 -4.097 1.00 0.00 C ATOM 6 CG GLU A 1 -13.780 -6.577 -5.142 1.00 0.00 C ATOM 7 CD GLU A 1 -14.581 -5.735 -6.136 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.994 -6.273 -7.187 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.800 -4.533 -5.871 1.00 0.00 O ATOM 0 H1 GLU A 1 -15.453 -9.499 -2.888 1.00 0.00 H new ATOM 0 H2 GLU A 1 -14.327 -9.567 -1.619 1.00 0.00 H new ATOM 0 H3 GLU A 1 -15.444 -8.291 -1.695 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.230 -8.796 -3.634 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.383 -7.927 -4.619 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.252 -6.535 -3.562 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.064 -5.937 -4.626 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.204 -7.324 -5.688 1.00 0.00 H new ATOM 17 N LEU A 2 -11.679 -7.588 -2.128 1.00 0.00 N ATOM 18 CA LEU A 2 -10.666 -6.775 -1.400 1.00 0.00 C ATOM 19 C LEU A 2 -10.183 -5.610 -2.317 1.00 0.00 C ATOM 20 O LEU A 2 -9.820 -5.823 -3.479 1.00 0.00 O ATOM 21 CB LEU A 2 -9.509 -7.707 -0.939 1.00 0.00 C ATOM 22 CG LEU A 2 -8.487 -7.103 0.066 1.00 0.00 C ATOM 23 CD1 LEU A 2 -9.101 -6.812 1.452 1.00 0.00 C ATOM 24 CD2 LEU A 2 -7.268 -8.034 0.225 1.00 0.00 C ATOM 0 H LEU A 2 -11.283 -8.378 -2.637 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.093 -6.319 -0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.948 -8.596 -0.486 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.963 -8.036 -1.823 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.173 -6.148 -0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.338 -6.392 2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.919 -6.100 1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.480 -7.738 1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.564 -7.594 0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.597 -9.004 0.597 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.780 -8.162 -0.741 1.00 0.00 H new ATOM 36 N LEU A 3 -10.214 -4.375 -1.784 1.00 0.00 N ATOM 37 CA LEU A 3 -10.113 -3.138 -2.606 1.00 0.00 C ATOM 38 C LEU A 3 -8.620 -2.730 -2.796 1.00 0.00 C ATOM 39 O LEU A 3 -8.014 -2.110 -1.914 1.00 0.00 O ATOM 40 CB LEU A 3 -10.962 -1.987 -1.979 1.00 0.00 C ATOM 41 CG LEU A 3 -12.496 -2.160 -1.747 1.00 0.00 C ATOM 42 CD1 LEU A 3 -13.256 -2.750 -2.952 1.00 0.00 C ATOM 43 CD2 LEU A 3 -12.845 -2.925 -0.453 1.00 0.00 C ATOM 0 H LEU A 3 -10.308 -4.199 -0.784 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.524 -3.338 -3.595 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.517 -1.751 -1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.831 -1.110 -2.613 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.848 -1.136 -1.625 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.315 -2.837 -2.707 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.136 -2.094 -3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.856 -3.736 -3.187 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.928 -3.006 -0.359 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.408 -3.923 -0.491 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.446 -2.387 0.407 1.00 0.00 H new ATOM 55 N GLU A 4 -8.038 -3.126 -3.943 1.00 0.00 N ATOM 56 CA GLU A 4 -6.566 -3.074 -4.183 1.00 0.00 C ATOM 57 C GLU A 4 -6.238 -2.514 -5.612 1.00 0.00 C ATOM 58 O GLU A 4 -7.119 -2.240 -6.435 1.00 0.00 O ATOM 59 CB GLU A 4 -5.975 -4.513 -3.976 1.00 0.00 C ATOM 60 CG GLU A 4 -6.096 -5.179 -2.584 1.00 0.00 C ATOM 61 CD GLU A 4 -5.365 -4.469 -1.441 1.00 0.00 C ATOM 62 OE1 GLU A 4 -4.116 -4.427 -1.455 1.00 0.00 O ATOM 63 OE2 GLU A 4 -6.038 -3.968 -0.514 1.00 0.00 O ATOM 0 H GLU A 4 -8.566 -3.492 -4.735 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.105 -2.389 -3.472 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.454 -5.173 -4.700 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.916 -4.474 -4.232 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.153 -5.250 -2.326 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.717 -6.198 -2.655 1.00 0.00 H new ATOM 70 N LEU A 5 -4.927 -2.405 -5.913 1.00 0.00 N ATOM 71 CA LEU A 5 -4.356 -2.380 -7.294 1.00 0.00 C ATOM 72 C LEU A 5 -4.050 -0.940 -7.825 1.00 0.00 C ATOM 73 O LEU A 5 -4.764 -0.432 -8.692 1.00 0.00 O ATOM 74 CB LEU A 5 -5.032 -3.280 -8.388 1.00 0.00 C ATOM 75 CG LEU A 5 -5.329 -4.774 -8.068 1.00 0.00 C ATOM 76 CD1 LEU A 5 -6.038 -5.446 -9.260 1.00 0.00 C ATOM 77 CD2 LEU A 5 -4.080 -5.585 -7.672 1.00 0.00 C ATOM 0 H LEU A 5 -4.211 -2.330 -5.191 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.407 -2.888 -7.121 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.976 -2.810 -8.662 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.395 -3.255 -9.272 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.983 -4.771 -7.196 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.239 -6.490 -9.022 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.978 -4.932 -9.461 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.399 -5.392 -10.141 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.366 -6.616 -7.464 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.360 -5.566 -8.490 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.629 -5.147 -6.782 1.00 0.00 H new ATOM 89 N ASP A 6 -2.919 -0.275 -7.520 1.00 0.00 N ATOM 90 CA ASP A 6 -2.530 0.076 -6.124 1.00 0.00 C ATOM 91 C ASP A 6 -1.651 1.373 -6.162 1.00 0.00 C ATOM 92 O ASP A 6 -0.905 1.638 -7.113 1.00 0.00 O ATOM 93 CB ASP A 6 -1.805 -1.048 -5.321 1.00 0.00 C ATOM 94 CG ASP A 6 -2.150 -1.015 -3.824 1.00 0.00 C ATOM 95 OD1 ASP A 6 -1.631 -0.138 -3.098 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.959 -1.853 -3.373 1.00 0.00 O ATOM 0 H ASP A 6 -2.248 0.036 -8.223 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.462 0.232 -5.581 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.079 -2.019 -5.733 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.727 -0.942 -5.445 1.00 0.00 H new ATOM 101 N LYS A 7 -1.726 2.167 -5.081 1.00 0.00 N ATOM 102 CA LYS A 7 -0.974 3.446 -4.937 1.00 0.00 C ATOM 103 C LYS A 7 0.565 3.326 -4.683 1.00 0.00 C ATOM 104 O LYS A 7 1.294 4.224 -5.116 1.00 0.00 O ATOM 105 CB LYS A 7 -1.575 4.332 -3.804 1.00 0.00 C ATOM 106 CG LYS A 7 -3.065 4.745 -3.881 1.00 0.00 C ATOM 107 CD LYS A 7 -4.045 3.697 -3.309 1.00 0.00 C ATOM 108 CE LYS A 7 -5.476 4.232 -3.140 1.00 0.00 C ATOM 109 NZ LYS A 7 -6.359 3.184 -2.591 1.00 0.00 N ATOM 0 H LYS A 7 -2.310 1.948 -4.274 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.090 3.901 -5.921 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.429 3.804 -2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.983 5.246 -3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.198 5.683 -3.342 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.324 4.937 -4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.064 2.830 -3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.676 3.354 -2.342 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.471 5.096 -2.476 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.860 4.571 -4.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.322 3.563 -2.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.377 2.371 -3.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.001 2.879 -1.663 1.00 0.00 H new ATOM 123 N TRP A 8 1.051 2.306 -3.935 1.00 0.00 N ATOM 124 CA TRP A 8 2.406 2.323 -3.308 1.00 0.00 C ATOM 125 C TRP A 8 3.611 2.457 -4.294 1.00 0.00 C ATOM 126 O TRP A 8 3.675 1.804 -5.338 1.00 0.00 O ATOM 127 CB TRP A 8 2.644 1.189 -2.251 1.00 0.00 C ATOM 128 CG TRP A 8 1.873 -0.148 -2.281 1.00 0.00 C ATOM 129 CD1 TRP A 8 1.083 -0.618 -1.207 1.00 0.00 C ATOM 130 CD2 TRP A 8 1.818 -1.154 -3.239 1.00 0.00 C ATOM 131 NE1 TRP A 8 0.538 -1.888 -1.465 1.00 0.00 N ATOM 132 CE2 TRP A 8 0.999 -2.196 -2.732 1.00 0.00 C ATOM 133 CE3 TRP A 8 2.393 -1.265 -4.530 1.00 0.00 C ATOM 134 CZ2 TRP A 8 0.728 -3.339 -3.522 1.00 0.00 C ATOM 135 CZ3 TRP A 8 2.115 -2.402 -5.290 1.00 0.00 C ATOM 136 CH2 TRP A 8 1.293 -3.422 -4.795 1.00 0.00 C ATOM 0 H TRP A 8 0.524 1.453 -3.747 1.00 0.00 H new ATOM 0 HA TRP A 8 2.384 3.265 -2.760 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.704 0.939 -2.295 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.462 1.632 -1.272 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.917 -0.065 -0.294 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.059 -2.451 -0.859 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.033 -0.486 -4.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.097 -4.131 -3.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.541 -2.497 -6.278 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.093 -4.288 -5.409 1.00 0.00 H new ATOM 147 N ALA A 9 4.559 3.334 -3.915 1.00 0.00 N ATOM 148 CA ALA A 9 5.828 3.549 -4.649 1.00 0.00 C ATOM 149 C ALA A 9 7.024 2.911 -3.889 1.00 0.00 C ATOM 150 O ALA A 9 7.090 2.931 -2.653 1.00 0.00 O ATOM 151 CB ALA A 9 6.037 5.070 -4.802 1.00 0.00 C ATOM 0 H ALA A 9 4.469 3.920 -3.085 1.00 0.00 H new ATOM 0 HA ALA A 9 5.774 3.073 -5.628 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.966 5.257 -5.340 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.203 5.498 -5.358 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.090 5.531 -3.816 1.00 0.00 H new ATOM 157 N SER A 10 8.008 2.402 -4.653 1.00 0.00 N ATOM 158 CA SER A 10 9.315 1.953 -4.097 1.00 0.00 C ATOM 159 C SER A 10 10.191 3.151 -3.605 1.00 0.00 C ATOM 160 O SER A 10 10.049 4.278 -4.091 1.00 0.00 O ATOM 161 CB SER A 10 10.021 1.119 -5.191 1.00 0.00 C ATOM 162 OG SER A 10 11.182 0.475 -4.678 1.00 0.00 O ATOM 0 H SER A 10 7.930 2.288 -5.664 1.00 0.00 H new ATOM 0 HA SER A 10 9.153 1.341 -3.210 1.00 0.00 H new ATOM 0 HB2 SER A 10 9.331 0.372 -5.584 1.00 0.00 H new ATOM 0 HB3 SER A 10 10.299 1.766 -6.023 1.00 0.00 H new ATOM 0 HG SER A 10 11.608 -0.047 -5.390 1.00 0.00 H new ATOM 168 N LEU A 11 11.087 2.891 -2.626 1.00 0.00 N ATOM 169 CA LEU A 11 11.923 3.932 -1.944 1.00 0.00 C ATOM 170 C LEU A 11 11.106 4.704 -0.833 1.00 0.00 C ATOM 171 O LEU A 11 9.878 4.786 -0.907 1.00 0.00 O ATOM 172 CB LEU A 11 12.765 4.853 -2.903 1.00 0.00 C ATOM 173 CG LEU A 11 13.860 4.249 -3.831 1.00 0.00 C ATOM 174 CD1 LEU A 11 14.853 3.322 -3.105 1.00 0.00 C ATOM 175 CD2 LEU A 11 13.310 3.581 -5.106 1.00 0.00 C ATOM 0 H LEU A 11 11.259 1.948 -2.277 1.00 0.00 H new ATOM 0 HA LEU A 11 12.705 3.382 -1.420 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.058 5.380 -3.543 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.252 5.604 -2.280 1.00 0.00 H new ATOM 0 HG LEU A 11 14.422 5.125 -4.155 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.584 2.942 -3.819 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.367 3.880 -2.322 1.00 0.00 H new ATOM 0 HD13 LEU A 11 14.312 2.487 -2.660 1.00 0.00 H new ATOM 0 HD21 LEU A 11 14.137 3.187 -5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.640 2.766 -4.830 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.763 4.317 -5.695 1.00 0.00 H new ATOM 187 N TRP A 12 11.643 5.276 0.270 1.00 0.00 N ATOM 188 CA TRP A 12 13.086 5.592 0.448 1.00 0.00 C ATOM 189 C TRP A 12 13.574 5.172 1.870 1.00 0.00 C ATOM 190 O TRP A 12 13.823 3.982 2.078 1.00 0.00 O ATOM 191 CB TRP A 12 13.310 7.077 0.012 1.00 0.00 C ATOM 192 CG TRP A 12 14.735 7.619 -0.214 1.00 0.00 C ATOM 193 CD1 TRP A 12 14.949 8.989 -0.486 1.00 0.00 C ATOM 194 CD2 TRP A 12 16.003 7.033 -0.279 1.00 0.00 C ATOM 195 NE1 TRP A 12 16.301 9.283 -0.718 1.00 0.00 N ATOM 196 CE2 TRP A 12 16.936 8.062 -0.586 1.00 0.00 C ATOM 197 CE3 TRP A 12 16.459 5.696 -0.112 1.00 0.00 C ATOM 198 CZ2 TRP A 12 18.310 7.761 -0.732 1.00 0.00 C ATOM 199 CZ3 TRP A 12 17.820 5.426 -0.253 1.00 0.00 C ATOM 200 CH2 TRP A 12 18.730 6.443 -0.561 1.00 0.00 C ATOM 0 H TRP A 12 11.078 5.537 1.078 1.00 0.00 H new ATOM 0 HA TRP A 12 13.735 5.001 -0.199 1.00 0.00 H new ATOM 0 HB2 TRP A 12 12.758 7.227 -0.916 1.00 0.00 H new ATOM 0 HB3 TRP A 12 12.842 7.708 0.767 1.00 0.00 H new ATOM 0 HD1 TRP A 12 14.161 9.727 -0.512 1.00 0.00 H new ATOM 0 HE1 TRP A 12 16.719 10.188 -0.934 1.00 0.00 H new ATOM 0 HE3 TRP A 12 15.763 4.903 0.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 19.021 8.538 -0.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 18.177 4.415 -0.122 1.00 0.00 H new ATOM 0 HH2 TRP A 12 19.777 6.202 -0.668 1.00 0.00 H new ATOM 211 N ASN A 13 13.790 6.129 2.803 1.00 0.00 N ATOM 212 CA ASN A 13 14.631 5.949 4.023 1.00 0.00 C ATOM 213 C ASN A 13 16.127 5.770 3.657 1.00 0.00 C ATOM 214 O ASN A 13 16.838 6.794 3.538 1.00 0.00 O ATOM 215 CB ASN A 13 14.122 4.914 5.070 1.00 0.00 C ATOM 216 CG ASN A 13 12.766 5.247 5.717 1.00 0.00 C ATOM 217 OD1 ASN A 13 11.710 4.820 5.251 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.762 6.007 6.800 1.00 0.00 N ATOM 219 OXT ASN A 13 16.565 4.633 3.370 1.00 0.00 O ATOM 0 H ASN A 13 13.383 7.062 2.734 1.00 0.00 H new ATOM 0 HA ASN A 13 14.525 6.888 4.566 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.046 3.940 4.587 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.869 4.821 5.858 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.880 6.243 7.254 1.00 0.00 H new ATOM 0 HD22 ASN A 13 13.641 6.357 7.181 1.00 0.00 H new TER 226 ASN A 13