USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 114 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 10 SER OG : rot 34:sc= 0.0805 USER MOD Single : A 11 GLN : amide:sc= -0.0584 K(o=-0.058,f=-1.8) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -4.75! C(o=-4.8!,f=-5.3!) USER MOD Single : A 23 ASN : amide:sc= 0.411 K(o=0.41,f=-0.098) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -6.036 6.922 -2.274 1.00 0.00 N ATOM 2 CA SER A 10 -4.857 6.398 -2.934 1.00 0.00 C ATOM 3 C SER A 10 -3.558 6.553 -2.115 1.00 0.00 C ATOM 4 O SER A 10 -2.602 5.860 -2.385 1.00 0.00 O ATOM 5 CB SER A 10 -4.710 7.014 -4.324 1.00 0.00 C ATOM 6 OG SER A 10 -5.864 6.735 -5.120 1.00 0.00 O ATOM 0 HA SER A 10 -5.011 5.323 -3.028 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.572 8.092 -4.238 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.820 6.617 -4.812 1.00 0.00 H new ATOM 0 HG SER A 10 -6.661 6.726 -4.549 1.00 0.00 H new ATOM 12 N GLN A 11 -3.548 7.420 -1.090 1.00 0.00 N ATOM 13 CA GLN A 11 -2.330 7.632 -0.267 1.00 0.00 C ATOM 14 C GLN A 11 -1.918 6.336 0.443 1.00 0.00 C ATOM 15 O GLN A 11 -0.729 6.051 0.607 1.00 0.00 O ATOM 16 CB GLN A 11 -2.520 8.796 0.763 1.00 0.00 C ATOM 17 CG GLN A 11 -3.457 8.494 1.941 1.00 0.00 C ATOM 18 CD GLN A 11 -2.727 8.091 3.230 1.00 0.00 C ATOM 19 OE1 GLN A 11 -1.616 7.559 3.204 1.00 0.00 O ATOM 20 NE2 GLN A 11 -3.372 8.283 4.346 1.00 0.00 N ATOM 0 H GLN A 11 -4.352 7.981 -0.808 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.527 7.924 -0.943 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.542 9.068 1.160 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.902 9.668 0.232 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.068 9.374 2.141 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.137 7.692 1.655 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.291 8.726 4.334 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.958 7.990 5.231 1.00 0.00 H new ATOM 29 N ASP A 12 -2.905 5.530 0.807 1.00 0.00 N ATOM 30 CA ASP A 12 -2.660 4.296 1.547 1.00 0.00 C ATOM 31 C ASP A 12 -1.990 3.303 0.638 1.00 0.00 C ATOM 32 O ASP A 12 -1.018 2.627 1.008 1.00 0.00 O ATOM 33 CB ASP A 12 -3.969 3.701 2.054 1.00 0.00 C ATOM 34 CG ASP A 12 -4.795 4.673 2.857 1.00 0.00 C ATOM 35 OD1 ASP A 12 -4.367 5.073 3.949 1.00 0.00 O ATOM 36 OD2 ASP A 12 -5.922 5.018 2.414 1.00 0.00 O ATOM 0 H ASP A 12 -3.888 5.708 0.602 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.022 4.521 2.402 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.555 3.353 1.203 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.749 2.828 2.668 1.00 0.00 H new ATOM 41 N TYR A 13 -2.493 3.247 -0.563 1.00 0.00 N ATOM 42 CA TYR A 13 -1.971 2.390 -1.597 1.00 0.00 C ATOM 43 C TYR A 13 -0.592 2.839 -1.982 1.00 0.00 C ATOM 44 O TYR A 13 0.311 2.034 -2.149 1.00 0.00 O ATOM 45 CB TYR A 13 -2.868 2.489 -2.807 1.00 0.00 C ATOM 46 CG TYR A 13 -2.352 1.777 -4.036 1.00 0.00 C ATOM 47 CD1 TYR A 13 -1.525 2.417 -4.977 1.00 0.00 C ATOM 48 CD2 TYR A 13 -2.690 0.469 -4.256 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.074 1.749 -6.082 1.00 0.00 C ATOM 50 CE2 TYR A 13 -2.240 -0.211 -5.364 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.433 0.432 -6.277 1.00 0.00 C ATOM 52 OH TYR A 13 -0.977 -0.253 -7.384 1.00 0.00 O ATOM 0 H TYR A 13 -3.293 3.806 -0.859 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.931 1.363 -1.233 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.846 2.081 -2.552 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.015 3.542 -3.048 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.243 3.448 -4.825 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.323 -0.040 -3.545 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.440 2.250 -6.798 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.518 -1.243 -5.517 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.323 -1.170 -7.367 1.00 0.00 H new ATOM 62 N LEU A 14 -0.464 4.127 -2.137 1.00 0.00 N ATOM 63 CA LEU A 14 0.750 4.770 -2.535 1.00 0.00 C ATOM 64 C LEU A 14 1.834 4.447 -1.520 1.00 0.00 C ATOM 65 O LEU A 14 2.924 4.062 -1.875 1.00 0.00 O ATOM 66 CB LEU A 14 0.481 6.262 -2.600 1.00 0.00 C ATOM 67 CG LEU A 14 1.250 7.087 -3.630 1.00 0.00 C ATOM 68 CD1 LEU A 14 2.754 7.001 -3.448 1.00 0.00 C ATOM 69 CD2 LEU A 14 0.833 6.679 -5.027 1.00 0.00 C ATOM 0 H LEU A 14 -1.233 4.779 -1.983 1.00 0.00 H new ATOM 0 HA LEU A 14 1.088 4.423 -3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.583 6.401 -2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.688 6.681 -1.615 1.00 0.00 H new ATOM 0 HG LEU A 14 0.993 8.135 -3.475 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.248 7.607 -4.208 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.022 7.371 -2.458 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.074 5.964 -3.547 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.384 7.270 -5.758 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.050 5.621 -5.177 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.236 6.851 -5.153 1.00 0.00 H new ATOM 81 N SER A 15 1.490 4.540 -0.262 1.00 0.00 N ATOM 82 CA SER A 15 2.405 4.211 0.806 1.00 0.00 C ATOM 83 C SER A 15 2.788 2.718 0.735 1.00 0.00 C ATOM 84 O SER A 15 3.919 2.327 1.078 1.00 0.00 O ATOM 85 CB SER A 15 1.760 4.545 2.162 1.00 0.00 C ATOM 86 OG SER A 15 2.661 4.360 3.243 1.00 0.00 O ATOM 0 H SER A 15 0.569 4.845 0.054 1.00 0.00 H new ATOM 0 HA SER A 15 3.315 4.802 0.697 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.413 5.578 2.153 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.883 3.915 2.310 1.00 0.00 H new ATOM 0 HG SER A 15 2.212 4.584 4.085 1.00 0.00 H new ATOM 92 N ASP A 16 1.862 1.899 0.257 1.00 0.00 N ATOM 93 CA ASP A 16 2.078 0.462 0.171 1.00 0.00 C ATOM 94 C ASP A 16 3.005 0.119 -0.923 1.00 0.00 C ATOM 95 O ASP A 16 4.084 -0.417 -0.698 1.00 0.00 O ATOM 96 CB ASP A 16 0.809 -0.303 -0.131 1.00 0.00 C ATOM 97 CG ASP A 16 1.017 -1.804 -0.044 1.00 0.00 C ATOM 98 OD1 ASP A 16 1.242 -2.319 1.061 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.950 -2.487 -1.083 1.00 0.00 O ATOM 0 H ASP A 16 0.950 2.207 -0.079 1.00 0.00 H new ATOM 0 HA ASP A 16 2.475 0.187 1.148 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.029 -0.004 0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.457 -0.043 -1.129 1.00 0.00 H new ATOM 104 N HIS A 17 2.596 0.433 -2.123 1.00 0.00 N ATOM 105 CA HIS A 17 3.320 -0.026 -3.247 1.00 0.00 C ATOM 106 C HIS A 17 4.685 0.619 -3.323 1.00 0.00 C ATOM 107 O HIS A 17 5.582 0.048 -3.837 1.00 0.00 O ATOM 108 CB HIS A 17 2.557 0.100 -4.580 1.00 0.00 C ATOM 109 CG HIS A 17 2.454 1.479 -5.149 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.379 1.734 -6.487 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.405 2.679 -4.537 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.286 3.038 -6.647 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.295 3.667 -5.492 1.00 0.00 N ATOM 0 H HIS A 17 1.774 0.999 -2.333 1.00 0.00 H new ATOM 0 HA HIS A 17 3.454 -1.097 -3.093 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.044 -0.540 -5.316 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.549 -0.289 -4.437 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.393 1.038 -7.232 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.445 2.840 -3.470 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.212 3.529 -7.606 1.00 0.00 H new ATOM 121 N LEU A 18 4.806 1.819 -2.780 1.00 0.00 N ATOM 122 CA LEU A 18 6.049 2.536 -2.780 1.00 0.00 C ATOM 123 C LEU A 18 7.034 1.872 -1.845 1.00 0.00 C ATOM 124 O LEU A 18 8.185 1.626 -2.236 1.00 0.00 O ATOM 125 CB LEU A 18 5.798 4.021 -2.413 1.00 0.00 C ATOM 126 CG LEU A 18 6.993 4.997 -2.327 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.770 4.776 -1.048 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.907 4.852 -3.543 1.00 0.00 C ATOM 0 H LEU A 18 4.038 2.315 -2.329 1.00 0.00 H new ATOM 0 HA LEU A 18 6.488 2.514 -3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.099 4.425 -3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.293 4.038 -1.447 1.00 0.00 H new ATOM 0 HG LEU A 18 6.599 6.013 -2.320 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.607 5.473 -1.006 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.116 4.942 -0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.147 3.754 -1.023 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.740 5.550 -3.457 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.291 3.833 -3.590 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.343 5.069 -4.450 1.00 0.00 H new ATOM 140 N TRP A 19 6.588 1.558 -0.607 1.00 0.00 N ATOM 141 CA TRP A 19 7.485 0.956 0.370 1.00 0.00 C ATOM 142 C TRP A 19 7.988 -0.348 -0.212 1.00 0.00 C ATOM 143 O TRP A 19 9.174 -0.692 -0.152 1.00 0.00 O ATOM 144 CB TRP A 19 6.768 0.728 1.774 1.00 0.00 C ATOM 145 CG TRP A 19 6.157 -0.661 2.044 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.851 -0.972 2.069 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.855 -1.893 2.329 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.673 -2.315 2.316 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.902 -2.895 2.484 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.186 -2.226 2.447 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.259 -4.214 2.754 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.540 -3.523 2.718 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.580 -4.503 2.869 1.00 0.00 C ATOM 0 H TRP A 19 5.634 1.712 -0.279 1.00 0.00 H new ATOM 0 HA TRP A 19 8.320 1.629 0.568 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.494 0.934 2.560 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.975 1.469 1.871 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.049 -0.265 1.916 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.776 -2.797 2.366 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.947 -1.470 2.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.509 -4.982 2.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.584 -3.781 2.815 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.885 -5.517 3.082 1.00 0.00 H new ATOM 164 N ARG A 20 7.072 -1.028 -0.807 1.00 0.00 N ATOM 165 CA ARG A 20 7.281 -2.302 -1.333 1.00 0.00 C ATOM 166 C ARG A 20 8.142 -2.268 -2.585 1.00 0.00 C ATOM 167 O ARG A 20 8.998 -3.087 -2.746 1.00 0.00 O ATOM 168 CB ARG A 20 5.946 -2.923 -1.534 1.00 0.00 C ATOM 169 CG ARG A 20 5.959 -4.397 -1.623 1.00 0.00 C ATOM 170 CD ARG A 20 4.717 -4.933 -0.957 1.00 0.00 C ATOM 171 NE ARG A 20 3.479 -4.340 -1.504 1.00 0.00 N ATOM 172 CZ ARG A 20 2.907 -4.663 -2.675 1.00 0.00 C ATOM 173 NH1 ARG A 20 3.424 -5.617 -3.450 1.00 0.00 N ATOM 174 NH2 ARG A 20 1.808 -4.035 -3.045 1.00 0.00 N ATOM 0 H ARG A 20 6.121 -0.684 -0.938 1.00 0.00 H new ATOM 0 HA ARG A 20 7.854 -2.919 -0.641 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.295 -2.628 -0.711 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.507 -2.521 -2.447 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.994 -4.712 -2.666 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.850 -4.797 -1.139 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.682 -6.016 -1.079 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.769 -4.735 0.114 1.00 0.00 H new ATOM 0 HE ARG A 20 3.019 -3.623 -0.943 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.266 -6.113 -3.156 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.978 -5.851 -4.337 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.405 -3.316 -2.445 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.361 -4.269 -3.932 1.00 0.00 H new ATOM 188 N ALA A 21 7.931 -1.274 -3.430 1.00 0.00 N ATOM 189 CA ALA A 21 8.686 -1.108 -4.671 1.00 0.00 C ATOM 190 C ALA A 21 10.155 -0.813 -4.388 1.00 0.00 C ATOM 191 O ALA A 21 11.032 -1.172 -5.174 1.00 0.00 O ATOM 192 CB ALA A 21 8.071 0.000 -5.554 1.00 0.00 C ATOM 0 H ALA A 21 7.227 -0.552 -3.278 1.00 0.00 H new ATOM 0 HA ALA A 21 8.628 -2.049 -5.217 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.654 0.101 -6.470 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.043 -0.263 -5.805 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.082 0.945 -5.012 1.00 0.00 H new ATOM 198 N LEU A 22 10.433 -0.161 -3.267 1.00 0.00 N ATOM 199 CA LEU A 22 11.813 0.137 -2.929 1.00 0.00 C ATOM 200 C LEU A 22 12.465 -1.095 -2.298 1.00 0.00 C ATOM 201 O LEU A 22 13.650 -1.365 -2.509 1.00 0.00 O ATOM 202 CB LEU A 22 11.877 1.367 -1.985 1.00 0.00 C ATOM 203 CG LEU A 22 11.636 1.151 -0.478 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.953 0.909 0.261 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.880 2.309 0.141 1.00 0.00 C ATOM 0 H LEU A 22 9.739 0.164 -2.593 1.00 0.00 H new ATOM 0 HA LEU A 22 12.368 0.387 -3.833 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.860 1.823 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.145 2.093 -2.337 1.00 0.00 H new ATOM 0 HG LEU A 22 11.017 0.260 -0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.753 0.760 1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.440 0.022 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.606 1.772 0.133 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.730 2.119 1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.453 3.227 0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.912 2.415 -0.349 1.00 0.00 H new ATOM 217 N ASN A 23 11.663 -1.875 -1.583 1.00 0.00 N ATOM 218 CA ASN A 23 12.163 -3.084 -0.911 1.00 0.00 C ATOM 219 C ASN A 23 12.223 -4.267 -1.839 1.00 0.00 C ATOM 220 O ASN A 23 13.057 -5.167 -1.677 1.00 0.00 O ATOM 221 CB ASN A 23 11.370 -3.431 0.379 1.00 0.00 C ATOM 222 CG ASN A 23 11.769 -2.549 1.548 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.663 -2.894 2.322 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.145 -1.413 1.680 1.00 0.00 N ATOM 0 H ASN A 23 10.667 -1.699 -1.450 1.00 0.00 H new ATOM 0 HA ASN A 23 13.182 -2.848 -0.605 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.302 -3.320 0.189 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.540 -4.476 0.639 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.393 -0.781 2.441 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.409 -1.156 1.022 1.00 0.00 H new ATOM 231 N ALA A 24 11.376 -4.258 -2.810 1.00 0.00 N ATOM 232 CA ALA A 24 11.293 -5.309 -3.770 1.00 0.00 C ATOM 233 C ALA A 24 10.929 -4.715 -5.108 1.00 0.00 C ATOM 234 O ALA A 24 9.752 -4.470 -5.361 1.00 0.00 O ATOM 235 CB ALA A 24 10.270 -6.353 -3.332 1.00 0.00 C ATOM 236 OXT ALA A 24 11.839 -4.476 -5.924 1.00 0.00 O ATOM 0 H ALA A 24 10.706 -3.504 -2.964 1.00 0.00 H new ATOM 0 HA ALA A 24 12.256 -5.813 -3.853 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.220 -7.148 -4.076 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.568 -6.774 -2.372 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.291 -5.884 -3.235 1.00 0.00 H new TER 242 ALA A 24