USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 ASP N :NH3+ -150:sc= 0.16 (180deg=-0.277) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0098) USER MOD Single : A 8 SER OG : rot 180:sc=-0.00832 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.99 K(o=-0.99,f=-2.9) USER MOD Single : A 14 HIS : no HE2:sc= 0.235 K(o=0.24,f=-2.8) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 26 SER OG : rot -53:sc= 0.246 USER MOD Single : A 27 ASN : amide:sc= -0.651 X(o=-0.65,f=-0.5) USER MOD Single : A 28 LYS NZ :NH3+ -126:sc= -0.0554 (180deg=-2.14!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.978 8.212 -6.590 1.00 0.00 N ATOM 2 CA ASP A 1 -7.945 8.815 -5.224 1.00 0.00 C ATOM 3 C ASP A 1 -9.317 9.407 -4.870 1.00 0.00 C ATOM 4 O ASP A 1 -9.756 9.334 -3.739 1.00 0.00 O ATOM 5 CB ASP A 1 -6.869 9.930 -5.168 1.00 0.00 C ATOM 6 CG ASP A 1 -7.305 11.141 -6.019 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.238 11.010 -7.231 1.00 0.00 O ATOM 8 OD2 ASP A 1 -7.682 12.128 -5.408 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.306 7.420 -6.636 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.937 7.865 -6.793 1.00 0.00 H new ATOM 0 H3 ASP A 1 -7.714 8.931 -7.293 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.699 8.035 -4.503 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.712 10.241 -4.135 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.917 9.544 -5.533 1.00 0.00 H new ATOM 15 N ALA A 2 -9.937 9.975 -5.872 1.00 0.00 N ATOM 16 CA ALA A 2 -11.281 10.607 -5.716 1.00 0.00 C ATOM 17 C ALA A 2 -12.192 10.163 -6.866 1.00 0.00 C ATOM 18 O ALA A 2 -11.881 10.380 -8.023 1.00 0.00 O ATOM 19 CB ALA A 2 -11.113 12.132 -5.731 1.00 0.00 C ATOM 0 H ALA A 2 -9.557 10.028 -6.817 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.734 10.300 -4.773 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -12.088 12.607 -5.618 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.464 12.435 -4.909 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.667 12.440 -6.677 1.00 0.00 H new ATOM 25 N GLU A 3 -13.299 9.558 -6.511 1.00 0.00 N ATOM 26 CA GLU A 3 -14.277 9.075 -7.540 1.00 0.00 C ATOM 27 C GLU A 3 -15.148 10.218 -8.093 1.00 0.00 C ATOM 28 O GLU A 3 -16.232 10.007 -8.602 1.00 0.00 O ATOM 29 CB GLU A 3 -15.157 7.969 -6.888 1.00 0.00 C ATOM 30 CG GLU A 3 -15.904 8.487 -5.622 1.00 0.00 C ATOM 31 CD GLU A 3 -17.287 9.048 -6.007 1.00 0.00 C ATOM 32 OE1 GLU A 3 -18.133 8.230 -6.331 1.00 0.00 O ATOM 33 OE2 GLU A 3 -17.425 10.259 -5.956 1.00 0.00 O ATOM 0 H GLU A 3 -13.571 9.376 -5.545 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.730 8.671 -8.392 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.884 7.609 -7.616 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.530 7.120 -6.617 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.021 7.676 -4.903 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.313 9.262 -5.135 1.00 0.00 H new ATOM 40 N PHE A 4 -14.612 11.401 -7.965 1.00 0.00 N ATOM 41 CA PHE A 4 -15.285 12.648 -8.434 1.00 0.00 C ATOM 42 C PHE A 4 -14.239 13.613 -8.999 1.00 0.00 C ATOM 43 O PHE A 4 -14.461 14.805 -9.094 1.00 0.00 O ATOM 44 CB PHE A 4 -16.037 13.281 -7.235 1.00 0.00 C ATOM 45 CG PHE A 4 -15.078 13.472 -6.040 1.00 0.00 C ATOM 46 CD1 PHE A 4 -14.852 12.441 -5.146 1.00 0.00 C ATOM 47 CD2 PHE A 4 -14.430 14.679 -5.844 1.00 0.00 C ATOM 48 CE1 PHE A 4 -13.996 12.609 -4.079 1.00 0.00 C ATOM 49 CE2 PHE A 4 -13.574 14.849 -4.776 1.00 0.00 C ATOM 50 CZ PHE A 4 -13.356 13.814 -3.892 1.00 0.00 C ATOM 0 H PHE A 4 -13.700 11.560 -7.538 1.00 0.00 H new ATOM 0 HA PHE A 4 -16.000 12.424 -9.226 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -16.459 14.242 -7.528 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -16.871 12.643 -6.942 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.352 11.494 -5.286 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -14.596 15.494 -6.533 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.827 11.795 -3.389 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.073 15.795 -4.632 1.00 0.00 H new ATOM 0 HZ PHE A 4 -12.686 13.948 -3.056 1.00 0.00 H new ATOM 60 N ARG A 5 -13.119 13.041 -9.357 1.00 0.00 N ATOM 61 CA ARG A 5 -11.990 13.822 -9.930 1.00 0.00 C ATOM 62 C ARG A 5 -12.294 14.062 -11.418 1.00 0.00 C ATOM 63 O ARG A 5 -11.762 13.399 -12.289 1.00 0.00 O ATOM 64 CB ARG A 5 -10.691 13.006 -9.730 1.00 0.00 C ATOM 65 CG ARG A 5 -9.467 13.880 -10.114 1.00 0.00 C ATOM 66 CD ARG A 5 -8.230 13.498 -9.266 1.00 0.00 C ATOM 67 NE ARG A 5 -8.573 13.585 -7.810 1.00 0.00 N ATOM 68 CZ ARG A 5 -8.730 14.729 -7.192 1.00 0.00 C ATOM 69 NH1 ARG A 5 -8.587 15.859 -7.834 1.00 0.00 N ATOM 70 NH2 ARG A 5 -9.033 14.702 -5.924 1.00 0.00 N ATOM 0 H ARG A 5 -12.939 12.041 -9.273 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.864 14.788 -9.441 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -10.609 12.682 -8.693 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.716 12.106 -10.344 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.241 13.752 -11.173 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.705 14.933 -9.964 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.905 12.488 -9.514 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.399 14.166 -9.495 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.689 12.721 -7.280 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.351 15.855 -8.826 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.712 16.744 -7.343 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.140 13.808 -5.444 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.162 15.575 -5.412 1.00 0.00 H new ATOM 84 N HIS A 6 -13.162 15.020 -11.642 1.00 0.00 N ATOM 85 CA HIS A 6 -13.589 15.401 -13.029 1.00 0.00 C ATOM 86 C HIS A 6 -14.215 14.188 -13.741 1.00 0.00 C ATOM 87 O HIS A 6 -14.181 14.081 -14.952 1.00 0.00 O ATOM 88 CB HIS A 6 -12.348 15.913 -13.807 1.00 0.00 C ATOM 89 CG HIS A 6 -12.802 16.841 -14.940 1.00 0.00 C ATOM 90 ND1 HIS A 6 -13.247 18.045 -14.784 1.00 0.00 N ATOM 91 CD2 HIS A 6 -12.848 16.636 -16.309 1.00 0.00 C ATOM 92 CE1 HIS A 6 -13.545 18.554 -15.936 1.00 0.00 C ATOM 93 NE2 HIS A 6 -13.313 17.712 -16.914 1.00 0.00 N ATOM 0 H HIS A 6 -13.604 15.568 -10.904 1.00 0.00 H new ATOM 0 HA HIS A 6 -14.340 16.190 -12.985 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -11.677 16.446 -13.133 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -11.788 15.071 -14.214 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -12.547 15.727 -16.809 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -13.937 19.551 -16.075 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -13.459 17.856 -17.913 1.00 0.00 H new ATOM 101 N ASP A 7 -14.769 13.312 -12.936 1.00 0.00 N ATOM 102 CA ASP A 7 -15.427 12.066 -13.436 1.00 0.00 C ATOM 103 C ASP A 7 -14.404 11.251 -14.242 1.00 0.00 C ATOM 104 O ASP A 7 -14.511 11.093 -15.444 1.00 0.00 O ATOM 105 CB ASP A 7 -16.653 12.456 -14.313 1.00 0.00 C ATOM 106 CG ASP A 7 -17.535 11.209 -14.518 1.00 0.00 C ATOM 107 OD1 ASP A 7 -18.372 10.993 -13.657 1.00 0.00 O ATOM 108 OD2 ASP A 7 -17.322 10.545 -15.519 1.00 0.00 O ATOM 0 H ASP A 7 -14.792 13.415 -11.921 1.00 0.00 H new ATOM 0 HA ASP A 7 -15.779 11.455 -12.604 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -17.226 13.248 -13.830 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -16.320 12.845 -15.275 1.00 0.00 H new ATOM 113 N SER A 8 -13.425 10.763 -13.522 1.00 0.00 N ATOM 114 CA SER A 8 -12.332 9.941 -14.135 1.00 0.00 C ATOM 115 C SER A 8 -12.889 8.790 -14.989 1.00 0.00 C ATOM 116 O SER A 8 -12.298 8.409 -15.979 1.00 0.00 O ATOM 117 CB SER A 8 -11.455 9.372 -13.010 1.00 0.00 C ATOM 118 OG SER A 8 -10.996 10.524 -12.315 1.00 0.00 O ATOM 0 H SER A 8 -13.334 10.902 -12.516 1.00 0.00 H new ATOM 0 HA SER A 8 -11.747 10.582 -14.794 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.024 8.712 -12.356 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.625 8.789 -13.408 1.00 0.00 H new ATOM 0 HG SER A 8 -10.423 10.249 -11.569 1.00 0.00 H new ATOM 124 N GLY A 9 -14.017 8.281 -14.560 1.00 0.00 N ATOM 125 CA GLY A 9 -14.698 7.154 -15.273 1.00 0.00 C ATOM 126 C GLY A 9 -13.786 5.941 -15.473 1.00 0.00 C ATOM 127 O GLY A 9 -13.927 5.225 -16.445 1.00 0.00 O ATOM 0 H GLY A 9 -14.506 8.607 -13.726 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.579 6.851 -14.707 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.048 7.503 -16.244 1.00 0.00 H new ATOM 131 N TYR A 10 -12.879 5.747 -14.547 1.00 0.00 N ATOM 132 CA TYR A 10 -11.937 4.596 -14.642 1.00 0.00 C ATOM 133 C TYR A 10 -11.259 4.297 -13.301 1.00 0.00 C ATOM 134 O TYR A 10 -11.286 5.096 -12.384 1.00 0.00 O ATOM 135 CB TYR A 10 -10.860 4.911 -15.710 1.00 0.00 C ATOM 136 CG TYR A 10 -10.594 3.641 -16.530 1.00 0.00 C ATOM 137 CD1 TYR A 10 -11.370 3.351 -17.636 1.00 0.00 C ATOM 138 CD2 TYR A 10 -9.583 2.771 -16.173 1.00 0.00 C ATOM 139 CE1 TYR A 10 -11.139 2.211 -18.372 1.00 0.00 C ATOM 140 CE2 TYR A 10 -9.353 1.629 -16.911 1.00 0.00 C ATOM 141 CZ TYR A 10 -10.129 1.341 -18.015 1.00 0.00 C ATOM 142 OH TYR A 10 -9.898 0.197 -18.751 1.00 0.00 O ATOM 0 H TYR A 10 -12.753 6.341 -13.727 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.509 3.712 -14.925 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -11.198 5.717 -16.361 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.942 5.251 -15.232 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.164 4.024 -17.925 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -8.969 2.986 -15.311 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.752 1.996 -19.235 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.560 0.955 -16.623 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.149 -0.299 -18.359 1.00 0.00 H new ATOM 152 N GLU A 11 -10.668 3.130 -13.255 1.00 0.00 N ATOM 153 CA GLU A 11 -9.950 2.647 -12.042 1.00 0.00 C ATOM 154 C GLU A 11 -9.089 1.467 -12.489 1.00 0.00 C ATOM 155 O GLU A 11 -9.568 0.370 -12.704 1.00 0.00 O ATOM 156 CB GLU A 11 -10.975 2.201 -10.972 1.00 0.00 C ATOM 157 CG GLU A 11 -10.226 1.829 -9.674 1.00 0.00 C ATOM 158 CD GLU A 11 -11.246 1.630 -8.540 1.00 0.00 C ATOM 159 OE1 GLU A 11 -11.775 0.533 -8.468 1.00 0.00 O ATOM 160 OE2 GLU A 11 -11.441 2.588 -7.810 1.00 0.00 O ATOM 0 H GLU A 11 -10.655 2.473 -14.035 1.00 0.00 H new ATOM 0 HA GLU A 11 -9.333 3.430 -11.601 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -11.688 3.003 -10.778 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.547 1.346 -11.333 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -9.647 0.917 -9.823 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -9.519 2.616 -9.410 1.00 0.00 H new ATOM 167 N VAL A 12 -7.825 1.757 -12.616 1.00 0.00 N ATOM 168 CA VAL A 12 -6.826 0.742 -13.043 1.00 0.00 C ATOM 169 C VAL A 12 -6.464 -0.202 -11.888 1.00 0.00 C ATOM 170 O VAL A 12 -6.140 -1.349 -12.125 1.00 0.00 O ATOM 171 CB VAL A 12 -5.600 1.508 -13.552 1.00 0.00 C ATOM 172 CG1 VAL A 12 -4.399 0.564 -13.805 1.00 0.00 C ATOM 173 CG2 VAL A 12 -5.961 2.244 -14.862 1.00 0.00 C ATOM 0 H VAL A 12 -7.434 2.682 -12.436 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.232 0.109 -13.832 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.308 2.224 -12.784 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.549 1.144 -14.165 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.128 0.063 -12.876 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.673 -0.180 -14.553 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.090 2.789 -15.225 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.274 1.518 -15.613 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.775 2.944 -14.673 1.00 0.00 H new ATOM 183 N HIS A 13 -6.542 0.336 -10.692 1.00 0.00 N ATOM 184 CA HIS A 13 -6.234 -0.374 -9.405 1.00 0.00 C ATOM 185 C HIS A 13 -4.710 -0.447 -9.214 1.00 0.00 C ATOM 186 O HIS A 13 -4.198 -0.079 -8.175 1.00 0.00 O ATOM 187 CB HIS A 13 -6.805 -1.820 -9.402 1.00 0.00 C ATOM 188 CG HIS A 13 -8.303 -1.810 -9.731 1.00 0.00 C ATOM 189 ND1 HIS A 13 -8.805 -1.880 -10.919 1.00 0.00 N ATOM 190 CD2 HIS A 13 -9.406 -1.733 -8.898 1.00 0.00 C ATOM 191 CE1 HIS A 13 -10.098 -1.850 -10.849 1.00 0.00 C ATOM 192 NE2 HIS A 13 -10.515 -1.759 -9.611 1.00 0.00 N ATOM 0 H HIS A 13 -6.827 1.305 -10.550 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.699 0.186 -8.594 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.271 -2.429 -10.131 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.645 -2.278 -8.426 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.364 -1.662 -7.821 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.752 -1.895 -11.707 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.477 -1.718 -9.275 1.00 0.00 H new ATOM 200 N HIS A 14 -4.038 -0.919 -10.234 1.00 0.00 N ATOM 201 CA HIS A 14 -2.553 -1.052 -10.216 1.00 0.00 C ATOM 202 C HIS A 14 -1.931 0.301 -10.577 1.00 0.00 C ATOM 203 O HIS A 14 -2.539 1.330 -10.351 1.00 0.00 O ATOM 204 CB HIS A 14 -2.153 -2.146 -11.236 1.00 0.00 C ATOM 205 CG HIS A 14 -3.016 -3.391 -11.007 1.00 0.00 C ATOM 206 ND1 HIS A 14 -4.213 -3.555 -11.468 1.00 0.00 N ATOM 207 CD2 HIS A 14 -2.757 -4.556 -10.308 1.00 0.00 C ATOM 208 CE1 HIS A 14 -4.669 -4.708 -11.098 1.00 0.00 C ATOM 209 NE2 HIS A 14 -3.796 -5.365 -10.374 1.00 0.00 N ATOM 0 H HIS A 14 -4.473 -1.226 -11.104 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.192 -1.341 -9.229 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.288 -1.778 -12.253 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.098 -2.395 -11.124 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -4.721 -2.878 -12.037 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.837 -4.772 -9.784 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.649 -5.083 -11.354 1.00 0.00 H new ATOM 217 N GLN A 15 -0.739 0.264 -11.126 1.00 0.00 N ATOM 218 CA GLN A 15 -0.015 1.517 -11.523 1.00 0.00 C ATOM 219 C GLN A 15 0.059 2.489 -10.335 1.00 0.00 C ATOM 220 O GLN A 15 0.058 3.699 -10.452 1.00 0.00 O ATOM 221 CB GLN A 15 -0.768 2.147 -12.726 1.00 0.00 C ATOM 222 CG GLN A 15 -0.188 1.594 -14.039 1.00 0.00 C ATOM 223 CD GLN A 15 -0.861 2.304 -15.221 1.00 0.00 C ATOM 224 OE1 GLN A 15 -1.649 1.728 -15.944 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.575 3.557 -15.449 1.00 0.00 N ATOM 0 H GLN A 15 -0.228 -0.597 -11.319 1.00 0.00 H new ATOM 0 HA GLN A 15 1.010 1.290 -11.816 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.832 1.920 -12.662 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.671 3.232 -12.702 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.890 1.751 -14.070 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.355 0.519 -14.101 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.086 4.047 -14.846 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.012 4.046 -16.230 1.00 0.00 H new ATOM 234 N PHE A 16 0.120 1.843 -9.210 1.00 0.00 N ATOM 235 CA PHE A 16 0.207 2.483 -7.878 1.00 0.00 C ATOM 236 C PHE A 16 1.003 1.381 -7.211 1.00 0.00 C ATOM 237 O PHE A 16 0.484 0.299 -7.013 1.00 0.00 O ATOM 238 CB PHE A 16 -1.205 2.636 -7.269 1.00 0.00 C ATOM 239 CG PHE A 16 -1.128 2.535 -5.730 1.00 0.00 C ATOM 240 CD1 PHE A 16 -0.545 3.547 -4.988 1.00 0.00 C ATOM 241 CD2 PHE A 16 -1.634 1.427 -5.072 1.00 0.00 C ATOM 242 CE1 PHE A 16 -0.469 3.454 -3.614 1.00 0.00 C ATOM 243 CE2 PHE A 16 -1.559 1.335 -3.698 1.00 0.00 C ATOM 244 CZ PHE A 16 -0.977 2.348 -2.968 1.00 0.00 C ATOM 0 H PHE A 16 0.112 0.824 -9.163 1.00 0.00 H new ATOM 0 HA PHE A 16 0.629 3.486 -7.816 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.633 3.596 -7.558 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.865 1.862 -7.660 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.146 4.417 -5.489 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.091 0.629 -5.639 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.011 4.249 -3.044 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.957 0.467 -3.193 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.919 2.275 -1.892 1.00 0.00 H new ATOM 254 N LEU A 17 2.235 1.701 -6.908 1.00 0.00 N ATOM 255 CA LEU A 17 3.186 0.756 -6.257 1.00 0.00 C ATOM 256 C LEU A 17 3.833 -0.030 -7.406 1.00 0.00 C ATOM 257 O LEU A 17 4.956 -0.483 -7.295 1.00 0.00 O ATOM 258 CB LEU A 17 2.447 -0.224 -5.297 1.00 0.00 C ATOM 259 CG LEU A 17 3.409 -0.641 -4.181 1.00 0.00 C ATOM 260 CD1 LEU A 17 3.226 0.309 -2.976 1.00 0.00 C ATOM 261 CD2 LEU A 17 3.085 -2.088 -3.754 1.00 0.00 C ATOM 0 H LEU A 17 2.635 2.621 -7.095 1.00 0.00 H new ATOM 0 HA LEU A 17 3.918 1.293 -5.654 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.564 0.256 -4.874 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.102 -1.101 -5.845 1.00 0.00 H new ATOM 0 HG LEU A 17 4.439 -0.586 -4.534 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.908 0.018 -2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.442 1.332 -3.283 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.199 0.247 -2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.765 -2.394 -2.959 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.058 -2.139 -3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.202 -2.754 -4.608 1.00 0.00 H new ATOM 273 N VAL A 18 3.091 -0.157 -8.483 1.00 0.00 N ATOM 274 CA VAL A 18 3.572 -0.886 -9.681 1.00 0.00 C ATOM 275 C VAL A 18 4.188 0.186 -10.570 1.00 0.00 C ATOM 276 O VAL A 18 5.216 -0.026 -11.181 1.00 0.00 O ATOM 277 CB VAL A 18 2.369 -1.573 -10.368 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.861 -2.405 -11.574 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.680 -2.511 -9.353 1.00 0.00 C ATOM 0 H VAL A 18 2.151 0.227 -8.574 1.00 0.00 H new ATOM 0 HA VAL A 18 4.297 -1.667 -9.452 1.00 0.00 H new ATOM 0 HB VAL A 18 1.667 -0.815 -10.715 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.010 -2.887 -12.055 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.359 -1.750 -12.289 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.562 -3.165 -11.230 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.830 -3.000 -9.829 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.390 -3.265 -9.015 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.333 -1.930 -8.498 1.00 0.00 H new ATOM 289 N PHE A 19 3.534 1.323 -10.597 1.00 0.00 N ATOM 290 CA PHE A 19 4.030 2.465 -11.430 1.00 0.00 C ATOM 291 C PHE A 19 5.485 2.769 -11.024 1.00 0.00 C ATOM 292 O PHE A 19 6.276 3.255 -11.811 1.00 0.00 O ATOM 293 CB PHE A 19 3.107 3.675 -11.176 1.00 0.00 C ATOM 294 CG PHE A 19 3.712 4.968 -11.747 1.00 0.00 C ATOM 295 CD1 PHE A 19 3.628 5.243 -13.100 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.350 5.870 -10.915 1.00 0.00 C ATOM 297 CE1 PHE A 19 4.173 6.402 -13.613 1.00 0.00 C ATOM 298 CE2 PHE A 19 4.895 7.029 -11.428 1.00 0.00 C ATOM 299 CZ PHE A 19 4.806 7.296 -12.777 1.00 0.00 C ATOM 0 H PHE A 19 2.677 1.510 -10.077 1.00 0.00 H new ATOM 0 HA PHE A 19 4.014 2.228 -12.494 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.133 3.494 -11.631 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.941 3.790 -10.105 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.132 4.546 -13.759 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.422 5.666 -9.857 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.103 6.609 -14.671 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.392 7.728 -10.772 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.231 8.204 -13.178 1.00 0.00 H new ATOM 309 N PHE A 20 5.770 2.454 -9.786 1.00 0.00 N ATOM 310 CA PHE A 20 7.118 2.663 -9.202 1.00 0.00 C ATOM 311 C PHE A 20 7.947 1.418 -9.515 1.00 0.00 C ATOM 312 O PHE A 20 9.095 1.522 -9.890 1.00 0.00 O ATOM 313 CB PHE A 20 6.942 2.869 -7.682 1.00 0.00 C ATOM 314 CG PHE A 20 8.283 3.058 -6.945 1.00 0.00 C ATOM 315 CD1 PHE A 20 9.248 3.934 -7.415 1.00 0.00 C ATOM 316 CD2 PHE A 20 8.536 2.352 -5.781 1.00 0.00 C ATOM 317 CE1 PHE A 20 10.437 4.101 -6.735 1.00 0.00 C ATOM 318 CE2 PHE A 20 9.726 2.520 -5.101 1.00 0.00 C ATOM 319 CZ PHE A 20 10.677 3.395 -5.578 1.00 0.00 C ATOM 0 H PHE A 20 5.095 2.047 -9.139 1.00 0.00 H new ATOM 0 HA PHE A 20 7.627 3.535 -9.612 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.312 3.741 -7.509 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.420 2.010 -7.262 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.068 4.491 -8.322 1.00 0.00 H new ATOM 0 HD2 PHE A 20 7.796 1.663 -5.401 1.00 0.00 H new ATOM 0 HE1 PHE A 20 11.181 4.787 -7.111 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.911 1.964 -4.194 1.00 0.00 H new ATOM 0 HZ PHE A 20 11.608 3.527 -5.046 1.00 0.00 H new ATOM 329 N ALA A 21 7.330 0.272 -9.363 1.00 0.00 N ATOM 330 CA ALA A 21 8.020 -1.031 -9.629 1.00 0.00 C ATOM 331 C ALA A 21 8.746 -1.052 -10.974 1.00 0.00 C ATOM 332 O ALA A 21 9.886 -1.461 -11.046 1.00 0.00 O ATOM 333 CB ALA A 21 6.990 -2.165 -9.600 1.00 0.00 C ATOM 0 H ALA A 21 6.360 0.182 -9.060 1.00 0.00 H new ATOM 0 HA ALA A 21 8.770 -1.163 -8.849 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.489 -3.115 -9.793 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.513 -2.198 -8.620 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.234 -1.990 -10.366 1.00 0.00 H new ATOM 339 N GLU A 22 8.049 -0.600 -11.982 1.00 0.00 N ATOM 340 CA GLU A 22 8.609 -0.549 -13.374 1.00 0.00 C ATOM 341 C GLU A 22 10.004 0.092 -13.395 1.00 0.00 C ATOM 342 O GLU A 22 10.894 -0.351 -14.095 1.00 0.00 O ATOM 343 CB GLU A 22 7.650 0.268 -14.275 1.00 0.00 C ATOM 344 CG GLU A 22 6.597 -0.659 -14.919 1.00 0.00 C ATOM 345 CD GLU A 22 5.496 -0.978 -13.892 1.00 0.00 C ATOM 346 OE1 GLU A 22 5.691 -1.941 -13.168 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.524 -0.238 -13.890 1.00 0.00 O ATOM 0 H GLU A 22 7.092 -0.255 -11.902 1.00 0.00 H new ATOM 0 HA GLU A 22 8.703 -1.569 -13.746 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.154 1.038 -13.685 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.218 0.779 -15.052 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.163 -0.179 -15.796 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.069 -1.581 -15.260 1.00 0.00 H new ATOM 354 N ASP A 23 10.121 1.125 -12.606 1.00 0.00 N ATOM 355 CA ASP A 23 11.390 1.891 -12.480 1.00 0.00 C ATOM 356 C ASP A 23 12.384 1.167 -11.555 1.00 0.00 C ATOM 357 O ASP A 23 13.539 0.989 -11.886 1.00 0.00 O ATOM 358 CB ASP A 23 11.014 3.309 -11.941 1.00 0.00 C ATOM 359 CG ASP A 23 11.916 3.753 -10.768 1.00 0.00 C ATOM 360 OD1 ASP A 23 13.032 4.153 -11.055 1.00 0.00 O ATOM 361 OD2 ASP A 23 11.434 3.661 -9.652 1.00 0.00 O ATOM 0 H ASP A 23 9.362 1.480 -12.025 1.00 0.00 H new ATOM 0 HA ASP A 23 11.891 1.978 -13.444 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.092 4.035 -12.751 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.974 3.306 -11.615 1.00 0.00 H new ATOM 366 N VAL A 24 11.861 0.784 -10.420 1.00 0.00 N ATOM 367 CA VAL A 24 12.639 0.069 -9.364 1.00 0.00 C ATOM 368 C VAL A 24 13.431 -1.105 -9.948 1.00 0.00 C ATOM 369 O VAL A 24 14.620 -1.220 -9.736 1.00 0.00 O ATOM 370 CB VAL A 24 11.658 -0.437 -8.279 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.434 -1.048 -7.091 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.774 0.712 -7.728 1.00 0.00 C ATOM 0 H VAL A 24 10.885 0.945 -10.172 1.00 0.00 H new ATOM 0 HA VAL A 24 13.358 0.762 -8.927 1.00 0.00 H new ATOM 0 HB VAL A 24 11.025 -1.188 -8.752 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.729 -1.399 -6.337 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.036 -1.886 -7.442 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.085 -0.291 -6.654 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.098 0.319 -6.969 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.409 1.480 -7.286 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.193 1.146 -8.542 1.00 0.00 H new ATOM 382 N GLY A 25 12.733 -1.943 -10.669 1.00 0.00 N ATOM 383 CA GLY A 25 13.359 -3.148 -11.309 1.00 0.00 C ATOM 384 C GLY A 25 14.227 -3.957 -10.324 1.00 0.00 C ATOM 385 O GLY A 25 15.099 -4.698 -10.734 1.00 0.00 O ATOM 0 H GLY A 25 11.734 -1.844 -10.847 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.575 -3.791 -11.710 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.972 -2.830 -12.152 1.00 0.00 H new ATOM 389 N SER A 26 13.948 -3.782 -9.053 1.00 0.00 N ATOM 390 CA SER A 26 14.689 -4.484 -7.955 1.00 0.00 C ATOM 391 C SER A 26 16.214 -4.242 -8.009 1.00 0.00 C ATOM 392 O SER A 26 16.976 -5.026 -7.475 1.00 0.00 O ATOM 393 CB SER A 26 14.390 -6.002 -8.052 1.00 0.00 C ATOM 394 OG SER A 26 14.638 -6.484 -6.738 1.00 0.00 O ATOM 0 H SER A 26 13.211 -3.160 -8.721 1.00 0.00 H new ATOM 0 HA SER A 26 14.345 -4.078 -7.004 1.00 0.00 H new ATOM 0 HB2 SER A 26 13.360 -6.188 -8.358 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.033 -6.490 -8.785 1.00 0.00 H new ATOM 0 HG SER A 26 15.533 -6.207 -6.451 1.00 0.00 H new ATOM 400 N ASN A 27 16.617 -3.167 -8.645 1.00 0.00 N ATOM 401 CA ASN A 27 18.074 -2.834 -8.763 1.00 0.00 C ATOM 402 C ASN A 27 18.326 -1.336 -8.566 1.00 0.00 C ATOM 403 O ASN A 27 19.358 -0.949 -8.055 1.00 0.00 O ATOM 404 CB ASN A 27 18.590 -3.243 -10.159 1.00 0.00 C ATOM 405 CG ASN A 27 18.283 -4.716 -10.464 1.00 0.00 C ATOM 406 OD1 ASN A 27 17.747 -5.046 -11.504 1.00 0.00 O ATOM 407 ND2 ASN A 27 18.603 -5.635 -9.594 1.00 0.00 N ATOM 0 H ASN A 27 15.991 -2.498 -9.093 1.00 0.00 H new ATOM 0 HA ASN A 27 18.603 -3.383 -7.984 1.00 0.00 H new ATOM 0 HB2 ASN A 27 18.130 -2.610 -10.918 1.00 0.00 H new ATOM 0 HB3 ASN A 27 19.666 -3.076 -10.214 1.00 0.00 H new ATOM 0 HD21 ASN A 27 18.403 -6.616 -9.791 1.00 0.00 H new ATOM 0 HD22 ASN A 27 19.053 -5.373 -8.717 1.00 0.00 H new ATOM 414 N LYS A 28 17.368 -0.547 -8.980 1.00 0.00 N ATOM 415 CA LYS A 28 17.449 0.941 -8.870 1.00 0.00 C ATOM 416 C LYS A 28 15.999 1.471 -8.754 1.00 0.00 C ATOM 417 O LYS A 28 15.394 1.734 -9.784 1.00 0.00 O ATOM 418 CB LYS A 28 18.156 1.511 -10.145 1.00 0.00 C ATOM 419 CG LYS A 28 19.695 1.329 -10.069 1.00 0.00 C ATOM 420 CD LYS A 28 20.131 0.144 -10.967 1.00 0.00 C ATOM 421 CE LYS A 28 21.495 -0.404 -10.502 1.00 0.00 C ATOM 422 NZ LYS A 28 21.747 -1.730 -11.131 1.00 0.00 N ATOM 423 OXT LYS A 28 15.568 1.580 -7.619 1.00 0.00 O ATOM 0 H LYS A 28 16.504 -0.885 -9.404 1.00 0.00 H new ATOM 0 HA LYS A 28 18.026 1.251 -7.999 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.772 1.007 -11.032 1.00 0.00 H new ATOM 0 HB3 LYS A 28 17.918 2.569 -10.252 1.00 0.00 H new ATOM 0 HG2 LYS A 28 20.194 2.243 -10.390 1.00 0.00 H new ATOM 0 HG3 LYS A 28 19.998 1.146 -9.038 1.00 0.00 H new ATOM 0 HD2 LYS A 28 19.381 -0.646 -10.928 1.00 0.00 H new ATOM 0 HD3 LYS A 28 20.197 0.470 -12.005 1.00 0.00 H new ATOM 0 HE2 LYS A 28 22.288 0.293 -10.772 1.00 0.00 H new ATOM 0 HE3 LYS A 28 21.508 -0.498 -9.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 21.959 -2.430 -10.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 20.903 -2.030 -11.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 22.555 -1.658 -11.782 1.00 0.00 H new TER 437 LYS A 28