USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 Set 1.1: A 20 LYS NZ :NH3+ -138:sc= 0.0277 (180deg=0) USER MOD Set 1.2: A 27 GLN :FLIP amide:sc= -0.365 F(o=-2.3,f=-0.34) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.175 X(o=-0.18,f=-0.031) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -2.66! C(o=-2.7!,f=-2.8!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.00195 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.219 -5.207 1.023 1.00 0.00 N ATOM 2 CA ALA A 1 15.890 -4.376 -0.171 1.00 0.00 C ATOM 3 C ALA A 1 14.766 -3.392 0.164 1.00 0.00 C ATOM 4 O ALA A 1 15.008 -2.285 0.603 1.00 0.00 O ATOM 5 CB ALA A 1 15.431 -5.373 -1.234 1.00 0.00 C ATOM 0 H1 ALA A 1 16.983 -5.871 0.784 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.528 -4.590 1.801 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.376 -5.740 1.318 1.00 0.00 H new ATOM 0 HA ALA A 1 16.740 -3.784 -0.509 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.170 -4.837 -2.147 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.236 -6.077 -1.444 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.559 -5.917 -0.870 1.00 0.00 H new ATOM 13 N CYS A 2 13.537 -3.785 -0.039 1.00 0.00 N ATOM 14 CA CYS A 2 12.403 -2.869 0.271 1.00 0.00 C ATOM 15 C CYS A 2 11.775 -3.242 1.616 1.00 0.00 C ATOM 16 O CYS A 2 11.659 -4.403 1.958 1.00 0.00 O ATOM 17 CB CYS A 2 11.404 -3.073 -0.872 1.00 0.00 C ATOM 18 SG CYS A 2 10.582 -4.677 -0.689 1.00 0.00 S ATOM 0 H CYS A 2 13.270 -4.699 -0.405 1.00 0.00 H new ATOM 0 HA CYS A 2 12.719 -1.829 0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.664 -2.272 -0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.920 -3.026 -1.831 1.00 0.00 H new ATOM 23 N ASN A 3 11.370 -2.268 2.385 1.00 0.00 N ATOM 24 CA ASN A 3 10.753 -2.570 3.707 1.00 0.00 C ATOM 25 C ASN A 3 9.227 -2.477 3.615 1.00 0.00 C ATOM 26 O ASN A 3 8.683 -1.493 3.153 1.00 0.00 O ATOM 27 CB ASN A 3 11.297 -1.498 4.652 1.00 0.00 C ATOM 28 CG ASN A 3 12.654 -1.943 5.201 1.00 0.00 C ATOM 29 OD1 ASN A 3 13.620 -1.209 5.135 1.00 0.00 O ATOM 30 ND2 ASN A 3 12.769 -3.124 5.746 1.00 0.00 N ATOM 0 H ASN A 3 11.440 -1.277 2.155 1.00 0.00 H new ATOM 0 HA ASN A 3 10.989 -3.577 4.051 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.400 -0.550 4.123 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.598 -1.332 5.472 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.669 -3.430 6.116 1.00 0.00 H new ATOM 0 HD22 ASN A 3 11.959 -3.741 5.802 1.00 0.00 H new ATOM 37 N ASP A 4 8.534 -3.494 4.049 1.00 0.00 N ATOM 38 CA ASP A 4 7.043 -3.458 3.986 1.00 0.00 C ATOM 39 C ASP A 4 6.504 -2.382 4.931 1.00 0.00 C ATOM 40 O ASP A 4 5.682 -1.570 4.554 1.00 0.00 O ATOM 41 CB ASP A 4 6.592 -4.848 4.438 1.00 0.00 C ATOM 42 CG ASP A 4 5.705 -5.471 3.358 1.00 0.00 C ATOM 43 OD1 ASP A 4 5.261 -4.740 2.488 1.00 0.00 O ATOM 44 OD2 ASP A 4 5.485 -6.671 3.420 1.00 0.00 O ATOM 0 H ASP A 4 8.933 -4.346 4.443 1.00 0.00 H new ATOM 0 HA ASP A 4 6.676 -3.218 2.988 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.459 -5.482 4.622 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.044 -4.777 5.378 1.00 0.00 H new ATOM 49 N ARG A 5 6.965 -2.363 6.151 1.00 0.00 N ATOM 50 CA ARG A 5 6.477 -1.330 7.110 1.00 0.00 C ATOM 51 C ARG A 5 6.853 0.064 6.603 1.00 0.00 C ATOM 52 O ARG A 5 6.111 1.014 6.759 1.00 0.00 O ATOM 53 CB ARG A 5 7.195 -1.637 8.426 1.00 0.00 C ATOM 54 CG ARG A 5 6.378 -1.080 9.594 1.00 0.00 C ATOM 55 CD ARG A 5 6.770 -1.803 10.885 1.00 0.00 C ATOM 56 NE ARG A 5 5.490 -1.992 11.623 1.00 0.00 N ATOM 57 CZ ARG A 5 4.674 -2.958 11.290 1.00 0.00 C ATOM 58 NH1 ARG A 5 4.972 -3.760 10.304 1.00 0.00 N ATOM 59 NH2 ARG A 5 3.557 -3.119 11.945 1.00 0.00 N ATOM 0 H ARG A 5 7.655 -3.014 6.525 1.00 0.00 H new ATOM 0 HA ARG A 5 5.394 -1.349 7.229 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.325 -2.713 8.539 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.191 -1.195 8.421 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.555 -0.009 9.697 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.313 -1.210 9.401 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.248 -2.759 10.673 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.479 -1.215 11.468 1.00 0.00 H new ATOM 0 HE ARG A 5 5.249 -1.366 12.391 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.844 -3.634 9.790 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.333 -4.512 10.047 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.322 -2.492 12.715 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.919 -3.872 11.687 1.00 0.00 H new ATOM 73 N ASP A 6 7.997 0.190 5.990 1.00 0.00 N ATOM 74 CA ASP A 6 8.418 1.519 5.461 1.00 0.00 C ATOM 75 C ASP A 6 7.710 1.789 4.132 1.00 0.00 C ATOM 76 O ASP A 6 7.582 2.917 3.701 1.00 0.00 O ATOM 77 CB ASP A 6 9.928 1.404 5.254 1.00 0.00 C ATOM 78 CG ASP A 6 10.601 2.719 5.652 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.056 3.761 5.328 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.649 2.661 6.274 1.00 0.00 O ATOM 0 H ASP A 6 8.659 -0.570 5.832 1.00 0.00 H new ATOM 0 HA ASP A 6 8.166 2.338 6.134 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.326 0.584 5.852 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.146 1.173 4.211 1.00 0.00 H new ATOM 85 N CYS A 7 7.245 0.756 3.484 1.00 0.00 N ATOM 86 CA CYS A 7 6.536 0.940 2.186 1.00 0.00 C ATOM 87 C CYS A 7 5.087 1.365 2.440 1.00 0.00 C ATOM 88 O CYS A 7 4.578 2.276 1.818 1.00 0.00 O ATOM 89 CB CYS A 7 6.582 -0.434 1.516 1.00 0.00 C ATOM 90 SG CYS A 7 5.423 -0.468 0.126 1.00 0.00 S ATOM 0 H CYS A 7 7.326 -0.211 3.799 1.00 0.00 H new ATOM 0 HA CYS A 7 6.992 1.711 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.592 -0.646 1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.325 -1.210 2.237 1.00 0.00 H new ATOM 95 N SER A 8 4.422 0.708 3.352 1.00 0.00 N ATOM 96 CA SER A 8 3.004 1.071 3.649 1.00 0.00 C ATOM 97 C SER A 8 2.939 2.448 4.315 1.00 0.00 C ATOM 98 O SER A 8 2.115 3.273 3.973 1.00 0.00 O ATOM 99 CB SER A 8 2.512 -0.012 4.610 1.00 0.00 C ATOM 100 OG SER A 8 1.703 -0.938 3.898 1.00 0.00 O ATOM 0 H SER A 8 4.798 -0.063 3.904 1.00 0.00 H new ATOM 0 HA SER A 8 2.394 1.125 2.747 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.360 -0.525 5.063 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.941 0.438 5.422 1.00 0.00 H new ATOM 0 HG SER A 8 1.387 -1.635 4.510 1.00 0.00 H new ATOM 106 N LEU A 9 3.800 2.703 5.260 1.00 0.00 N ATOM 107 CA LEU A 9 3.786 4.027 5.944 1.00 0.00 C ATOM 108 C LEU A 9 3.876 5.151 4.911 1.00 0.00 C ATOM 109 O LEU A 9 3.178 6.143 4.993 1.00 0.00 O ATOM 110 CB LEU A 9 5.023 4.023 6.843 1.00 0.00 C ATOM 111 CG LEU A 9 4.607 3.724 8.283 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.417 2.540 8.814 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.872 4.953 9.156 1.00 0.00 C ATOM 0 H LEU A 9 4.513 2.052 5.589 1.00 0.00 H new ATOM 0 HA LEU A 9 2.871 4.190 6.514 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.735 3.274 6.496 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.526 4.989 6.792 1.00 0.00 H new ATOM 0 HG LEU A 9 3.545 3.479 8.310 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.120 2.327 9.841 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.230 1.664 8.193 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.479 2.784 8.787 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.576 4.740 10.183 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.934 5.197 9.128 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.295 5.798 8.779 1.00 0.00 H new ATOM 125 N ASP A 10 4.734 5.003 3.937 1.00 0.00 N ATOM 126 CA ASP A 10 4.871 6.061 2.896 1.00 0.00 C ATOM 127 C ASP A 10 3.671 6.029 1.947 1.00 0.00 C ATOM 128 O ASP A 10 3.124 7.053 1.587 1.00 0.00 O ATOM 129 CB ASP A 10 6.156 5.710 2.146 1.00 0.00 C ATOM 130 CG ASP A 10 6.523 6.852 1.199 1.00 0.00 C ATOM 131 OD1 ASP A 10 5.676 7.236 0.409 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.646 7.324 1.277 1.00 0.00 O ATOM 0 H ASP A 10 5.345 4.195 3.818 1.00 0.00 H new ATOM 0 HA ASP A 10 4.908 7.062 3.326 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.966 5.536 2.854 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.020 4.786 1.583 1.00 0.00 H new ATOM 137 N CYS A 11 3.258 4.861 1.534 1.00 0.00 N ATOM 138 CA CYS A 11 2.096 4.767 0.604 1.00 0.00 C ATOM 139 C CYS A 11 0.814 5.229 1.302 1.00 0.00 C ATOM 140 O CYS A 11 -0.012 5.902 0.717 1.00 0.00 O ATOM 141 CB CYS A 11 2.003 3.286 0.237 1.00 0.00 C ATOM 142 SG CYS A 11 2.223 3.093 -1.550 1.00 0.00 S ATOM 0 H CYS A 11 3.675 3.969 1.800 1.00 0.00 H new ATOM 0 HA CYS A 11 2.221 5.399 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.765 2.719 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.036 2.885 0.541 1.00 0.00 H new ATOM 147 N ILE A 12 0.639 4.877 2.547 1.00 0.00 N ATOM 148 CA ILE A 12 -0.594 5.303 3.272 1.00 0.00 C ATOM 149 C ILE A 12 -0.635 6.828 3.385 1.00 0.00 C ATOM 150 O ILE A 12 -1.640 7.454 3.114 1.00 0.00 O ATOM 151 CB ILE A 12 -0.488 4.663 4.655 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.705 3.152 4.535 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.557 5.258 5.573 1.00 0.00 C ATOM 154 CD1 ILE A 12 0.120 2.432 5.602 1.00 0.00 C ATOM 0 H ILE A 12 1.293 4.315 3.092 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.504 4.997 2.755 1.00 0.00 H new ATOM 0 HB ILE A 12 0.500 4.857 5.072 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.762 2.915 4.656 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.413 2.810 3.542 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.483 4.803 6.561 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.406 6.334 5.658 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.545 5.062 5.156 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.034 1.356 5.517 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.177 2.659 5.460 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.193 2.766 6.591 1.00 0.00 H new ATOM 166 N MET A 13 0.453 7.434 3.779 1.00 0.00 N ATOM 167 CA MET A 13 0.472 8.919 3.901 1.00 0.00 C ATOM 168 C MET A 13 0.279 9.556 2.522 1.00 0.00 C ATOM 169 O MET A 13 -0.186 10.672 2.400 1.00 0.00 O ATOM 170 CB MET A 13 1.854 9.257 4.462 1.00 0.00 C ATOM 171 CG MET A 13 1.730 9.609 5.945 1.00 0.00 C ATOM 172 SD MET A 13 2.552 8.339 6.938 1.00 0.00 S ATOM 173 CE MET A 13 3.686 9.439 7.821 1.00 0.00 C ATOM 0 H MET A 13 1.326 6.966 4.021 1.00 0.00 H new ATOM 0 HA MET A 13 -0.325 9.294 4.543 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.528 8.410 4.333 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.286 10.094 3.913 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.179 10.583 6.137 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.679 9.682 6.226 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.303 8.854 8.503 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.326 9.954 7.104 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.113 10.173 8.388 1.00 0.00 H new ATOM 183 N LYS A 14 0.633 8.851 1.481 1.00 0.00 N ATOM 184 CA LYS A 14 0.468 9.408 0.108 1.00 0.00 C ATOM 185 C LYS A 14 -1.012 9.415 -0.284 1.00 0.00 C ATOM 186 O LYS A 14 -1.486 10.319 -0.943 1.00 0.00 O ATOM 187 CB LYS A 14 1.257 8.462 -0.799 1.00 0.00 C ATOM 188 CG LYS A 14 2.727 8.883 -0.823 1.00 0.00 C ATOM 189 CD LYS A 14 3.338 8.525 -2.180 1.00 0.00 C ATOM 190 CE LYS A 14 4.367 9.586 -2.573 1.00 0.00 C ATOM 191 NZ LYS A 14 3.885 10.127 -3.874 1.00 0.00 N ATOM 0 H LYS A 14 1.030 7.912 1.523 1.00 0.00 H new ATOM 0 HA LYS A 14 0.822 10.436 0.033 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.167 7.437 -0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.846 8.482 -1.808 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.812 9.955 -0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.273 8.383 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.812 7.545 -2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.557 8.463 -2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.432 10.371 -1.819 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.363 9.153 -2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.540 10.862 -4.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.839 9.359 -4.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.938 10.539 -3.749 1.00 0.00 H new ATOM 205 N GLY A 15 -1.746 8.412 0.120 1.00 0.00 N ATOM 206 CA GLY A 15 -3.195 8.363 -0.229 1.00 0.00 C ATOM 207 C GLY A 15 -3.634 6.907 -0.403 1.00 0.00 C ATOM 208 O GLY A 15 -4.811 6.605 -0.443 1.00 0.00 O ATOM 0 H GLY A 15 -1.405 7.627 0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.784 8.840 0.555 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.377 8.920 -1.148 1.00 0.00 H new ATOM 212 N TYR A 16 -2.701 6.000 -0.506 1.00 0.00 N ATOM 213 CA TYR A 16 -3.068 4.566 -0.677 1.00 0.00 C ATOM 214 C TYR A 16 -3.587 3.990 0.642 1.00 0.00 C ATOM 215 O TYR A 16 -3.851 4.712 1.583 1.00 0.00 O ATOM 216 CB TYR A 16 -1.770 3.876 -1.095 1.00 0.00 C ATOM 217 CG TYR A 16 -1.263 4.493 -2.376 1.00 0.00 C ATOM 218 CD1 TYR A 16 -0.423 5.612 -2.331 1.00 0.00 C ATOM 219 CD2 TYR A 16 -1.637 3.948 -3.611 1.00 0.00 C ATOM 220 CE1 TYR A 16 0.046 6.184 -3.520 1.00 0.00 C ATOM 221 CE2 TYR A 16 -1.169 4.521 -4.799 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.328 5.639 -4.753 1.00 0.00 C ATOM 223 OH TYR A 16 0.134 6.205 -5.925 1.00 0.00 O ATOM 0 H TYR A 16 -1.699 6.191 -0.479 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.860 4.425 -1.413 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.022 3.978 -0.309 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.942 2.809 -1.236 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.137 6.034 -1.379 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.286 3.086 -3.646 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.696 7.046 -3.485 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.457 4.101 -5.751 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.218 5.705 -6.691 1.00 0.00 H new ATOM 233 N ASN A 17 -3.737 2.696 0.720 1.00 0.00 N ATOM 234 CA ASN A 17 -4.240 2.078 1.980 1.00 0.00 C ATOM 235 C ASN A 17 -3.359 0.890 2.379 1.00 0.00 C ATOM 236 O ASN A 17 -2.868 0.815 3.488 1.00 0.00 O ATOM 237 CB ASN A 17 -5.658 1.610 1.653 1.00 0.00 C ATOM 238 CG ASN A 17 -6.671 2.528 2.342 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.313 2.136 3.296 1.00 0.00 O ATOM 240 ND2 ASN A 17 -6.840 3.742 1.895 1.00 0.00 N ATOM 0 H ASN A 17 -3.533 2.040 -0.034 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.224 2.777 2.816 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.816 1.621 0.575 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.799 0.581 1.985 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.512 4.363 2.347 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.301 4.070 1.094 1.00 0.00 H new ATOM 247 N PHE A 18 -3.152 -0.037 1.486 1.00 0.00 N ATOM 248 CA PHE A 18 -2.300 -1.216 1.821 1.00 0.00 C ATOM 249 C PHE A 18 -1.439 -1.611 0.620 1.00 0.00 C ATOM 250 O PHE A 18 -1.795 -1.377 -0.518 1.00 0.00 O ATOM 251 CB PHE A 18 -3.279 -2.339 2.174 1.00 0.00 C ATOM 252 CG PHE A 18 -4.435 -2.343 1.202 1.00 0.00 C ATOM 253 CD1 PHE A 18 -4.310 -2.987 -0.035 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.636 -1.706 1.541 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.384 -2.993 -0.933 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.709 -1.712 0.642 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.583 -2.356 -0.594 1.00 0.00 C ATOM 0 H PHE A 18 -3.534 -0.031 0.540 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.617 -1.003 2.643 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.767 -3.301 2.146 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.649 -2.204 3.190 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.385 -3.479 -0.296 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.734 -1.211 2.496 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.287 -3.489 -1.887 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.634 -1.220 0.902 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.412 -2.361 -1.287 1.00 0.00 H new ATOM 267 N GLY A 19 -0.305 -2.212 0.865 1.00 0.00 N ATOM 268 CA GLY A 19 0.581 -2.624 -0.259 1.00 0.00 C ATOM 269 C GLY A 19 1.351 -3.886 0.132 1.00 0.00 C ATOM 270 O GLY A 19 0.895 -4.681 0.931 1.00 0.00 O ATOM 0 H GLY A 19 0.045 -2.435 1.797 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.013 -2.810 -1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.277 -1.821 -0.500 1.00 0.00 H new ATOM 274 N LYS A 20 2.514 -4.078 -0.425 1.00 0.00 N ATOM 275 CA LYS A 20 3.316 -5.291 -0.086 1.00 0.00 C ATOM 276 C LYS A 20 4.691 -5.215 -0.752 1.00 0.00 C ATOM 277 O LYS A 20 4.846 -4.643 -1.810 1.00 0.00 O ATOM 278 CB LYS A 20 2.511 -6.464 -0.647 1.00 0.00 C ATOM 279 CG LYS A 20 2.438 -6.348 -2.170 1.00 0.00 C ATOM 280 CD LYS A 20 0.977 -6.418 -2.619 1.00 0.00 C ATOM 281 CE LYS A 20 0.831 -7.467 -3.723 1.00 0.00 C ATOM 282 NZ LYS A 20 -0.510 -7.211 -4.320 1.00 0.00 N ATOM 0 H LYS A 20 2.946 -3.448 -1.101 1.00 0.00 H new ATOM 0 HA LYS A 20 3.487 -5.390 0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.978 -7.408 -0.365 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.507 -6.466 -0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.885 -5.408 -2.495 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.011 -7.151 -2.634 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.338 -6.673 -1.774 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.650 -5.444 -2.983 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.620 -7.369 -4.468 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.897 -8.477 -3.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.991 -8.117 -4.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.079 -6.639 -3.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.398 -6.699 -5.218 1.00 0.00 H new ATOM 296 N CYS A 21 5.691 -5.791 -0.140 1.00 0.00 N ATOM 297 CA CYS A 21 7.055 -5.750 -0.742 1.00 0.00 C ATOM 298 C CYS A 21 7.269 -6.959 -1.657 1.00 0.00 C ATOM 299 O CYS A 21 7.039 -8.089 -1.271 1.00 0.00 O ATOM 300 CB CYS A 21 8.014 -5.803 0.448 1.00 0.00 C ATOM 301 SG CYS A 21 8.997 -4.285 0.500 1.00 0.00 S ATOM 0 H CYS A 21 5.623 -6.287 0.749 1.00 0.00 H new ATOM 0 HA CYS A 21 7.209 -4.860 -1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.453 -5.917 1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.669 -6.670 0.362 1.00 0.00 H new ATOM 306 N VAL A 22 7.705 -6.732 -2.865 1.00 0.00 N ATOM 307 CA VAL A 22 7.932 -7.868 -3.803 1.00 0.00 C ATOM 308 C VAL A 22 9.430 -8.049 -4.067 1.00 0.00 C ATOM 309 O VAL A 22 9.997 -7.415 -4.937 1.00 0.00 O ATOM 310 CB VAL A 22 7.205 -7.473 -5.088 1.00 0.00 C ATOM 311 CG1 VAL A 22 7.328 -8.601 -6.114 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.727 -7.226 -4.780 1.00 0.00 C ATOM 0 H VAL A 22 7.914 -5.808 -3.244 1.00 0.00 H new ATOM 0 HA VAL A 22 7.566 -8.813 -3.401 1.00 0.00 H new ATOM 0 HB VAL A 22 7.651 -6.565 -5.492 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.809 -8.318 -7.030 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.381 -8.780 -6.334 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.882 -9.510 -5.710 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.207 -6.944 -5.695 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.283 -8.135 -4.375 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.637 -6.422 -4.049 1.00 0.00 H new ATOM 322 N ARG A 23 10.073 -8.909 -3.326 1.00 0.00 N ATOM 323 CA ARG A 23 11.533 -9.133 -3.536 1.00 0.00 C ATOM 324 C ARG A 23 12.315 -7.840 -3.289 1.00 0.00 C ATOM 325 O ARG A 23 12.765 -7.576 -2.191 1.00 0.00 O ATOM 326 CB ARG A 23 11.661 -9.566 -4.997 1.00 0.00 C ATOM 327 CG ARG A 23 11.857 -11.081 -5.066 1.00 0.00 C ATOM 328 CD ARG A 23 11.318 -11.606 -6.397 1.00 0.00 C ATOM 329 NE ARG A 23 11.046 -13.051 -6.156 1.00 0.00 N ATOM 330 CZ ARG A 23 12.036 -13.897 -6.052 1.00 0.00 C ATOM 331 NH1 ARG A 23 13.269 -13.482 -6.160 1.00 0.00 N ATOM 332 NH2 ARG A 23 11.791 -15.162 -5.838 1.00 0.00 N ATOM 0 H ARG A 23 9.651 -9.467 -2.584 1.00 0.00 H new ATOM 0 HA ARG A 23 11.936 -9.879 -2.851 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.768 -9.279 -5.552 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.504 -9.058 -5.465 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.915 -11.326 -4.968 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.340 -11.563 -4.237 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.412 -11.077 -6.693 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.043 -11.469 -7.199 1.00 0.00 H new ATOM 0 HE ARG A 23 10.084 -13.381 -6.072 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.462 -12.494 -6.326 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.039 -14.145 -6.078 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.828 -15.488 -5.752 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.563 -15.824 -5.756 1.00 0.00 H new ATOM 346 N GLY A 24 12.484 -7.033 -4.301 1.00 0.00 N ATOM 347 CA GLY A 24 13.242 -5.764 -4.122 1.00 0.00 C ATOM 348 C GLY A 24 12.344 -4.573 -4.458 1.00 0.00 C ATOM 349 O GLY A 24 12.814 -3.507 -4.804 1.00 0.00 O ATOM 0 H GLY A 24 12.130 -7.198 -5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.598 -5.684 -3.095 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.122 -5.761 -4.766 1.00 0.00 H new ATOM 353 N SER A 25 11.056 -4.741 -4.357 1.00 0.00 N ATOM 354 CA SER A 25 10.131 -3.613 -4.669 1.00 0.00 C ATOM 355 C SER A 25 8.878 -3.704 -3.795 1.00 0.00 C ATOM 356 O SER A 25 8.781 -4.542 -2.921 1.00 0.00 O ATOM 357 CB SER A 25 9.772 -3.791 -6.143 1.00 0.00 C ATOM 358 OG SER A 25 10.206 -2.650 -6.870 1.00 0.00 O ATOM 0 H SER A 25 10.602 -5.609 -4.072 1.00 0.00 H new ATOM 0 HA SER A 25 10.584 -2.640 -4.476 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.244 -4.690 -6.539 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.695 -3.920 -6.255 1.00 0.00 H new ATOM 0 HG SER A 25 9.980 -2.760 -7.817 1.00 0.00 H new ATOM 364 N CYS A 26 7.920 -2.851 -4.023 1.00 0.00 N ATOM 365 CA CYS A 26 6.677 -2.897 -3.201 1.00 0.00 C ATOM 366 C CYS A 26 5.475 -2.418 -4.020 1.00 0.00 C ATOM 367 O CYS A 26 5.603 -1.602 -4.911 1.00 0.00 O ATOM 368 CB CYS A 26 6.934 -1.948 -2.031 1.00 0.00 C ATOM 369 SG CYS A 26 5.728 -2.274 -0.722 1.00 0.00 S ATOM 0 H CYS A 26 7.942 -2.126 -4.740 1.00 0.00 H new ATOM 0 HA CYS A 26 6.449 -3.909 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.946 -2.086 -1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.856 -0.913 -2.363 1.00 0.00 H new ATOM 374 N GLN A 27 4.308 -2.914 -3.716 1.00 0.00 N ATOM 375 CA GLN A 27 3.095 -2.484 -4.469 1.00 0.00 C ATOM 376 C GLN A 27 2.159 -1.703 -3.541 1.00 0.00 C ATOM 377 O GLN A 27 2.406 -1.582 -2.358 1.00 0.00 O ATOM 378 CB GLN A 27 2.436 -3.783 -4.935 1.00 0.00 C ATOM 379 CG GLN A 27 3.385 -4.525 -5.879 1.00 0.00 C ATOM 380 CD GLN A 27 2.579 -5.441 -6.800 1.00 0.00 C ATOM 381 OE1 GLN A 27 1.469 -5.973 -6.366 1.00 0.00 O flip ATOM 382 NE2 GLN A 27 2.963 -5.675 -7.930 1.00 0.00 N flip ATOM 0 H GLN A 27 4.141 -3.599 -2.979 1.00 0.00 H new ATOM 0 HA GLN A 27 3.333 -1.830 -5.308 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.196 -4.410 -4.076 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.497 -3.565 -5.443 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.958 -3.811 -6.470 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.102 -5.111 -5.304 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.830 -5.260 -8.270 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.418 -6.286 -8.538 1.00 0.00 H new ATOM 391 N CYS A 28 1.091 -1.171 -4.066 1.00 0.00 N ATOM 392 CA CYS A 28 0.150 -0.399 -3.205 1.00 0.00 C ATOM 393 C CYS A 28 -1.251 -0.391 -3.822 1.00 0.00 C ATOM 394 O CYS A 28 -1.411 -0.293 -5.023 1.00 0.00 O ATOM 395 CB CYS A 28 0.726 1.016 -3.162 1.00 0.00 C ATOM 396 SG CYS A 28 1.988 1.112 -1.868 1.00 0.00 S ATOM 0 H CYS A 28 0.829 -1.236 -5.050 1.00 0.00 H new ATOM 0 HA CYS A 28 0.053 -0.831 -2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.160 1.273 -4.128 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.067 1.738 -2.966 1.00 0.00 H new ATOM 401 N ARG A 29 -2.266 -0.493 -3.009 1.00 0.00 N ATOM 402 CA ARG A 29 -3.656 -0.492 -3.547 1.00 0.00 C ATOM 403 C ARG A 29 -4.540 0.446 -2.720 1.00 0.00 C ATOM 404 O ARG A 29 -4.464 0.474 -1.507 1.00 0.00 O ATOM 405 CB ARG A 29 -4.131 -1.938 -3.414 1.00 0.00 C ATOM 406 CG ARG A 29 -3.594 -2.761 -4.588 1.00 0.00 C ATOM 407 CD ARG A 29 -4.699 -2.941 -5.633 1.00 0.00 C ATOM 408 NE ARG A 29 -5.049 -4.388 -5.574 1.00 0.00 N ATOM 409 CZ ARG A 29 -6.076 -4.840 -6.242 1.00 0.00 C ATOM 410 NH1 ARG A 29 -6.800 -4.029 -6.964 1.00 0.00 N ATOM 411 NH2 ARG A 29 -6.379 -6.109 -6.188 1.00 0.00 N ATOM 0 H ARG A 29 -2.193 -0.577 -1.995 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.702 -0.143 -4.578 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.784 -2.361 -2.471 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.220 -1.974 -3.398 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.735 -2.260 -5.034 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.249 -3.733 -4.237 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.563 -2.316 -5.407 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.353 -2.658 -6.627 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.486 -5.026 -5.011 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.565 -3.038 -7.008 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.601 -4.387 -7.484 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.814 -6.745 -5.625 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.181 -6.465 -6.709 1.00 0.00 H new ATOM 425 N ARG A 30 -5.373 1.216 -3.365 1.00 0.00 N ATOM 426 CA ARG A 30 -6.257 2.154 -2.613 1.00 0.00 C ATOM 427 C ARG A 30 -7.665 1.569 -2.479 1.00 0.00 C ATOM 428 O ARG A 30 -7.971 0.529 -3.028 1.00 0.00 O ATOM 429 CB ARG A 30 -6.283 3.430 -3.454 1.00 0.00 C ATOM 430 CG ARG A 30 -4.850 3.894 -3.721 1.00 0.00 C ATOM 431 CD ARG A 30 -4.474 3.583 -5.170 1.00 0.00 C ATOM 432 NE ARG A 30 -5.477 4.311 -5.993 1.00 0.00 N ATOM 433 CZ ARG A 30 -5.405 5.610 -6.120 1.00 0.00 C ATOM 434 NH1 ARG A 30 -4.453 6.276 -5.524 1.00 0.00 N ATOM 435 NH2 ARG A 30 -6.287 6.243 -6.844 1.00 0.00 N ATOM 0 H ARG A 30 -5.480 1.237 -4.379 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.896 2.338 -1.601 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.799 3.247 -4.397 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.838 4.210 -2.933 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.762 4.964 -3.533 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.162 3.393 -3.040 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.461 3.917 -5.395 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.507 2.511 -5.365 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.223 3.795 -6.460 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.763 5.783 -4.958 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.399 7.290 -5.625 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.031 5.724 -7.310 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.232 7.257 -6.944 1.00 0.00 H new ATOM 449 N THR A 31 -8.524 2.232 -1.753 1.00 0.00 N ATOM 450 CA THR A 31 -9.913 1.716 -1.583 1.00 0.00 C ATOM 451 C THR A 31 -10.858 2.410 -2.568 1.00 0.00 C ATOM 452 O THR A 31 -10.777 3.602 -2.785 1.00 0.00 O ATOM 453 CB THR A 31 -10.290 2.065 -0.142 1.00 0.00 C ATOM 454 OG1 THR A 31 -10.512 3.464 -0.039 1.00 0.00 O ATOM 455 CG2 THR A 31 -9.154 1.656 0.798 1.00 0.00 C ATOM 0 H THR A 31 -8.324 3.108 -1.270 1.00 0.00 H new ATOM 0 HA THR A 31 -9.984 0.645 -1.775 1.00 0.00 H new ATOM 0 HB THR A 31 -11.198 1.531 0.136 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.755 3.690 0.883 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.424 1.905 1.824 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.984 0.582 0.718 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.244 2.189 0.522 1.00 0.00 H new ATOM 463 N SER A 32 -11.754 1.673 -3.166 1.00 0.00 N ATOM 464 CA SER A 32 -12.702 2.292 -4.136 1.00 0.00 C ATOM 465 C SER A 32 -14.127 2.265 -3.575 1.00 0.00 C ATOM 466 O SER A 32 -15.095 2.248 -4.310 1.00 0.00 O ATOM 467 CB SER A 32 -12.604 1.429 -5.392 1.00 0.00 C ATOM 468 OG SER A 32 -11.240 1.115 -5.640 1.00 0.00 O ATOM 0 H SER A 32 -11.871 0.670 -3.025 1.00 0.00 H new ATOM 0 HA SER A 32 -12.461 3.335 -4.339 1.00 0.00 H new ATOM 0 HB2 SER A 32 -13.183 0.514 -5.265 1.00 0.00 H new ATOM 0 HB3 SER A 32 -13.028 1.958 -6.245 1.00 0.00 H new ATOM 0 HG SER A 32 -11.173 0.560 -6.445 1.00 0.00 H new ATOM 474 N GLY A 33 -14.263 2.262 -2.277 1.00 0.00 N ATOM 475 CA GLY A 33 -15.624 2.238 -1.671 1.00 0.00 C ATOM 476 C GLY A 33 -15.567 1.531 -0.315 1.00 0.00 C ATOM 477 O GLY A 33 -15.275 2.194 0.666 1.00 0.00 O ATOM 478 OXT GLY A 33 -15.815 0.336 -0.281 1.00 0.00 O ATOM 0 H GLY A 33 -13.491 2.275 -1.611 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.997 3.255 -1.547 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.319 1.722 -2.333 1.00 0.00 H new TER 482 GLY A 33