USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 247 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 : X 1 ALA N :NH3+ -147:sc= 0.0624 (180deg=0) USER MOD Single : X 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 5 LYS NZ :NH3+ 154:sc= -4.36! (180deg=-5.65!) USER MOD Single : X 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN : amide:sc= -4.99! C(o=-5!,f=-5.3!) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 16 LYS NZ :NH3+ -117:sc= 0.00947! (180deg=-1.71!) USER MOD Single : X 17 LYS NZ :NH3+ -162:sc= -0.0419 (180deg=-0.35) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 48.884 19.144 -1.581 1.00 0.00 N ATOM 2 CA ALA X 1 47.501 19.020 -2.032 1.00 0.00 C ATOM 3 C ALA X 1 46.947 17.648 -1.689 1.00 0.00 C ATOM 4 O ALA X 1 47.509 16.906 -0.885 1.00 0.00 O ATOM 5 CB ALA X 1 47.419 19.251 -3.549 1.00 0.00 C ATOM 0 H1 ALA X 1 49.070 20.127 -1.297 1.00 0.00 H new ATOM 0 H2 ALA X 1 49.042 18.513 -0.769 1.00 0.00 H new ATOM 0 H3 ALA X 1 49.527 18.880 -2.355 1.00 0.00 H new ATOM 0 HA ALA X 1 46.903 19.775 -1.521 1.00 0.00 H new ATOM 0 HB1 ALA X 1 46.384 19.156 -3.876 1.00 0.00 H new ATOM 0 HB2 ALA X 1 47.784 20.250 -3.785 1.00 0.00 H new ATOM 0 HB3 ALA X 1 48.031 18.510 -4.063 1.00 0.00 H new ATOM 13 N GLY X 2 45.838 17.335 -2.330 1.00 0.00 N ATOM 14 CA GLY X 2 45.173 16.063 -2.143 1.00 0.00 C ATOM 15 C GLY X 2 44.193 15.797 -3.264 1.00 0.00 C ATOM 16 O GLY X 2 42.982 15.900 -3.075 1.00 0.00 O ATOM 0 H GLY X 2 45.374 17.955 -2.994 1.00 0.00 H new ATOM 0 HA2 GLY X 2 45.913 15.263 -2.104 1.00 0.00 H new ATOM 0 HA3 GLY X 2 44.649 16.059 -1.187 1.00 0.00 H new ATOM 20 N LYS X 3 44.718 15.446 -4.439 1.00 0.00 N ATOM 21 CA LYS X 3 43.859 15.161 -5.591 1.00 0.00 C ATOM 22 C LYS X 3 44.732 14.645 -6.707 1.00 0.00 C ATOM 23 O LYS X 3 45.078 15.387 -7.626 1.00 0.00 O ATOM 24 CB LYS X 3 43.138 16.434 -6.048 1.00 0.00 C ATOM 25 CG LYS X 3 42.089 16.076 -7.103 1.00 0.00 C ATOM 26 CD LYS X 3 41.331 17.339 -7.519 1.00 0.00 C ATOM 27 CE LYS X 3 40.208 16.966 -8.488 1.00 0.00 C ATOM 28 NZ LYS X 3 39.319 18.144 -8.696 1.00 0.00 N ATOM 0 H LYS X 3 45.718 15.353 -4.618 1.00 0.00 H new ATOM 0 HA LYS X 3 43.106 14.421 -5.318 1.00 0.00 H new ATOM 0 HB2 LYS X 3 42.662 16.920 -5.197 1.00 0.00 H new ATOM 0 HB3 LYS X 3 43.856 17.143 -6.460 1.00 0.00 H new ATOM 0 HG2 LYS X 3 42.570 15.625 -7.971 1.00 0.00 H new ATOM 0 HG3 LYS X 3 41.394 15.337 -6.704 1.00 0.00 H new ATOM 0 HD2 LYS X 3 40.918 17.834 -6.640 1.00 0.00 H new ATOM 0 HD3 LYS X 3 42.013 18.046 -7.991 1.00 0.00 H new ATOM 0 HE2 LYS X 3 40.628 16.641 -9.440 1.00 0.00 H new ATOM 0 HE3 LYS X 3 39.634 16.129 -8.091 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 38.555 17.891 -9.355 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 38.909 18.434 -7.786 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 39.872 18.930 -9.093 1.00 0.00 H new ATOM 42 N GLU X 4 45.159 13.387 -6.588 1.00 0.00 N ATOM 43 CA GLU X 4 46.078 12.823 -7.563 1.00 0.00 C ATOM 44 C GLU X 4 47.196 13.809 -7.734 1.00 0.00 C ATOM 45 O GLU X 4 47.673 14.095 -8.833 1.00 0.00 O ATOM 46 CB GLU X 4 45.401 12.528 -8.891 1.00 0.00 C ATOM 47 CG GLU X 4 44.048 11.859 -8.639 1.00 0.00 C ATOM 48 CD GLU X 4 43.384 11.529 -9.977 1.00 0.00 C ATOM 49 OE1 GLU X 4 43.539 10.408 -10.433 1.00 0.00 O ATOM 50 OE2 GLU X 4 42.730 12.402 -10.523 1.00 0.00 O ATOM 0 H GLU X 4 44.886 12.753 -5.837 1.00 0.00 H new ATOM 0 HA GLU X 4 46.453 11.864 -7.205 1.00 0.00 H new ATOM 0 HB2 GLU X 4 45.263 13.451 -9.453 1.00 0.00 H new ATOM 0 HB3 GLU X 4 46.033 11.878 -9.496 1.00 0.00 H new ATOM 0 HG2 GLU X 4 44.184 10.949 -8.054 1.00 0.00 H new ATOM 0 HG3 GLU X 4 43.407 12.520 -8.056 1.00 0.00 H new ATOM 57 N LYS X 5 47.609 14.286 -6.579 1.00 0.00 N ATOM 58 CA LYS X 5 48.693 15.223 -6.437 1.00 0.00 C ATOM 59 C LYS X 5 49.958 14.574 -6.936 1.00 0.00 C ATOM 60 O LYS X 5 51.064 14.976 -6.596 1.00 0.00 O ATOM 61 CB LYS X 5 48.828 15.472 -4.936 1.00 0.00 C ATOM 62 CG LYS X 5 49.969 16.458 -4.568 1.00 0.00 C ATOM 63 CD LYS X 5 50.084 17.613 -5.580 1.00 0.00 C ATOM 64 CE LYS X 5 51.007 18.696 -5.018 1.00 0.00 C ATOM 65 NZ LYS X 5 52.241 18.061 -4.473 1.00 0.00 N ATOM 0 H LYS X 5 47.185 14.022 -5.690 1.00 0.00 H new ATOM 0 HA LYS X 5 48.517 16.145 -6.992 1.00 0.00 H new ATOM 0 HB2 LYS X 5 47.885 15.863 -4.555 1.00 0.00 H new ATOM 0 HB3 LYS X 5 49.005 14.521 -4.433 1.00 0.00 H new ATOM 0 HG2 LYS X 5 49.789 16.865 -3.573 1.00 0.00 H new ATOM 0 HG3 LYS X 5 50.915 15.918 -4.526 1.00 0.00 H new ATOM 0 HD2 LYS X 5 50.476 17.243 -6.527 1.00 0.00 H new ATOM 0 HD3 LYS X 5 49.098 18.031 -5.784 1.00 0.00 H new ATOM 0 HE2 LYS X 5 51.267 19.410 -5.800 1.00 0.00 H new ATOM 0 HE3 LYS X 5 50.495 19.254 -4.234 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 53.024 18.745 -4.500 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 52.074 17.765 -3.490 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 52.487 17.230 -5.048 1.00 0.00 H new ATOM 79 N ILE X 6 49.782 13.490 -7.660 1.00 0.00 N ATOM 80 CA ILE X 6 50.885 12.715 -8.087 1.00 0.00 C ATOM 81 C ILE X 6 51.414 12.116 -6.832 1.00 0.00 C ATOM 82 O ILE X 6 52.553 11.699 -6.771 1.00 0.00 O ATOM 83 CB ILE X 6 51.979 13.522 -8.847 1.00 0.00 C ATOM 84 CG1 ILE X 6 51.313 14.510 -9.827 1.00 0.00 C ATOM 85 CG2 ILE X 6 52.881 12.554 -9.638 1.00 0.00 C ATOM 86 CD1 ILE X 6 52.375 15.172 -10.715 1.00 0.00 C ATOM 0 H ILE X 6 48.872 13.138 -7.958 1.00 0.00 H new ATOM 0 HA ILE X 6 50.574 11.973 -8.822 1.00 0.00 H new ATOM 0 HB ILE X 6 52.579 14.075 -8.125 1.00 0.00 H new ATOM 0 HG12 ILE X 6 50.586 13.985 -10.447 1.00 0.00 H new ATOM 0 HG13 ILE X 6 50.767 15.272 -9.271 1.00 0.00 H new ATOM 0 HG21 ILE X 6 53.646 13.121 -10.169 1.00 0.00 H new ATOM 0 HG22 ILE X 6 53.359 11.857 -8.949 1.00 0.00 H new ATOM 0 HG23 ILE X 6 52.277 11.999 -10.356 1.00 0.00 H new ATOM 0 HD11 ILE X 6 51.893 15.867 -11.402 1.00 0.00 H new ATOM 0 HD12 ILE X 6 53.085 15.714 -10.090 1.00 0.00 H new ATOM 0 HD13 ILE X 6 52.902 14.406 -11.284 1.00 0.00 H new ATOM 98 N ARG X 7 50.527 12.034 -5.808 1.00 0.00 N ATOM 99 CA ARG X 7 50.927 11.422 -4.574 1.00 0.00 C ATOM 100 C ARG X 7 49.761 10.995 -3.752 1.00 0.00 C ATOM 101 O ARG X 7 49.849 10.156 -2.891 1.00 0.00 O ATOM 102 CB ARG X 7 51.538 12.314 -3.668 1.00 0.00 C ATOM 103 CG ARG X 7 52.717 13.096 -4.264 1.00 0.00 C ATOM 104 CD ARG X 7 53.412 13.887 -3.154 1.00 0.00 C ATOM 105 NE ARG X 7 54.669 14.487 -3.684 1.00 0.00 N ATOM 106 CZ ARG X 7 54.617 15.383 -4.631 1.00 0.00 C ATOM 107 NH1 ARG X 7 54.880 15.046 -5.863 1.00 0.00 N ATOM 108 NH2 ARG X 7 54.300 16.617 -4.346 1.00 0.00 N ATOM 0 H ARG X 7 49.568 12.379 -5.835 1.00 0.00 H new ATOM 0 HA ARG X 7 51.579 10.621 -4.921 1.00 0.00 H new ATOM 0 HB2 ARG X 7 50.790 13.021 -3.309 1.00 0.00 H new ATOM 0 HB3 ARG X 7 51.888 11.753 -2.801 1.00 0.00 H new ATOM 0 HG2 ARG X 7 53.422 12.411 -4.734 1.00 0.00 H new ATOM 0 HG3 ARG X 7 52.363 13.773 -5.042 1.00 0.00 H new ATOM 0 HD2 ARG X 7 52.751 14.670 -2.782 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.636 13.232 -2.312 1.00 0.00 H new ATOM 0 HE ARG X 7 55.571 14.197 -3.306 1.00 0.00 H new ATOM 0 HH11 ARG X 7 55.126 14.082 -6.086 1.00 0.00 H new ATOM 0 HH12 ARG X 7 54.839 15.747 -6.603 1.00 0.00 H new ATOM 0 HH21 ARG X 7 54.093 16.881 -3.383 1.00 0.00 H new ATOM 0 HH22 ARG X 7 54.259 17.317 -5.087 1.00 0.00 H new ATOM 122 N LYS X 8 48.708 11.615 -4.056 1.00 0.00 N ATOM 123 CA LYS X 8 47.412 11.356 -3.501 1.00 0.00 C ATOM 124 C LYS X 8 46.997 10.323 -4.452 1.00 0.00 C ATOM 125 O LYS X 8 46.322 9.339 -4.175 1.00 0.00 O ATOM 126 CB LYS X 8 46.711 12.499 -3.841 1.00 0.00 C ATOM 127 CG LYS X 8 45.229 12.559 -3.364 1.00 0.00 C ATOM 128 CD LYS X 8 44.542 11.186 -3.253 1.00 0.00 C ATOM 129 CE LYS X 8 43.141 11.379 -2.670 1.00 0.00 C ATOM 130 NZ LYS X 8 42.435 10.066 -2.632 1.00 0.00 N ATOM 0 H LYS X 8 48.701 12.371 -4.741 1.00 0.00 H new ATOM 0 HA LYS X 8 47.318 11.108 -2.444 1.00 0.00 H new ATOM 0 HB2 LYS X 8 47.239 13.360 -3.431 1.00 0.00 H new ATOM 0 HB3 LYS X 8 46.727 12.602 -4.926 1.00 0.00 H new ATOM 0 HG2 LYS X 8 45.192 13.050 -2.392 1.00 0.00 H new ATOM 0 HG3 LYS X 8 44.662 13.181 -4.057 1.00 0.00 H new ATOM 0 HD2 LYS X 8 44.480 10.715 -4.234 1.00 0.00 H new ATOM 0 HD3 LYS X 8 45.127 10.522 -2.617 1.00 0.00 H new ATOM 0 HE2 LYS X 8 43.208 11.798 -1.666 1.00 0.00 H new ATOM 0 HE3 LYS X 8 42.578 12.090 -3.275 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 41.482 10.196 -2.236 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 42.360 9.684 -3.596 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 42.970 9.401 -2.037 1.00 0.00 H new ATOM 144 N LYS X 9 47.768 10.535 -5.582 1.00 0.00 N ATOM 145 CA LYS X 9 47.870 9.581 -6.622 1.00 0.00 C ATOM 146 C LYS X 9 48.231 8.445 -5.786 1.00 0.00 C ATOM 147 O LYS X 9 48.119 7.278 -6.145 1.00 0.00 O ATOM 148 CB LYS X 9 49.057 9.906 -7.491 1.00 0.00 C ATOM 149 CG LYS X 9 49.229 8.831 -8.566 1.00 0.00 C ATOM 150 CD LYS X 9 50.306 9.270 -9.561 1.00 0.00 C ATOM 151 CE LYS X 9 50.655 8.101 -10.485 1.00 0.00 C ATOM 152 NZ LYS X 9 51.612 8.564 -11.530 1.00 0.00 N ATOM 0 H LYS X 9 48.310 11.384 -5.743 1.00 0.00 H new ATOM 0 HA LYS X 9 47.006 9.483 -7.279 1.00 0.00 H new ATOM 0 HB2 LYS X 9 48.920 10.881 -7.959 1.00 0.00 H new ATOM 0 HB3 LYS X 9 49.958 9.969 -6.881 1.00 0.00 H new ATOM 0 HG2 LYS X 9 49.509 7.883 -8.106 1.00 0.00 H new ATOM 0 HG3 LYS X 9 48.285 8.667 -9.085 1.00 0.00 H new ATOM 0 HD2 LYS X 9 49.951 10.117 -10.147 1.00 0.00 H new ATOM 0 HD3 LYS X 9 51.196 9.603 -9.027 1.00 0.00 H new ATOM 0 HE2 LYS X 9 51.094 7.287 -9.909 1.00 0.00 H new ATOM 0 HE3 LYS X 9 49.751 7.710 -10.952 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 51.850 7.771 -12.159 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 51.176 9.328 -12.086 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 52.478 8.917 -11.075 1.00 0.00 H new ATOM 166 N LEU X 10 48.619 8.928 -4.562 1.00 0.00 N ATOM 167 CA LEU X 10 48.960 7.964 -3.451 1.00 0.00 C ATOM 168 C LEU X 10 50.461 7.711 -3.345 1.00 0.00 C ATOM 169 O LEU X 10 50.849 6.710 -2.743 1.00 0.00 O ATOM 170 CB LEU X 10 48.339 6.524 -3.620 1.00 0.00 C ATOM 171 CG LEU X 10 46.796 6.472 -3.787 1.00 0.00 C ATOM 172 CD1 LEU X 10 46.391 5.051 -4.192 1.00 0.00 C ATOM 173 CD2 LEU X 10 46.112 6.801 -2.466 1.00 0.00 C ATOM 0 H LEU X 10 48.702 9.916 -4.323 1.00 0.00 H new ATOM 0 HA LEU X 10 48.547 8.463 -2.574 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.796 6.051 -4.489 1.00 0.00 H new ATOM 0 HB3 LEU X 10 48.612 5.926 -2.751 1.00 0.00 H new ATOM 0 HG LEU X 10 46.497 7.196 -4.545 1.00 0.00 H new ATOM 0 HD11 LEU X 10 45.309 5.001 -4.312 1.00 0.00 H new ATOM 0 HD12 LEU X 10 46.873 4.790 -5.134 1.00 0.00 H new ATOM 0 HD13 LEU X 10 46.702 4.349 -3.418 1.00 0.00 H new ATOM 0 HD21 LEU X 10 45.031 6.761 -2.596 1.00 0.00 H new ATOM 0 HD22 LEU X 10 46.413 6.076 -1.710 1.00 0.00 H new ATOM 0 HD23 LEU X 10 46.402 7.802 -2.145 1.00 0.00 H new ATOM 185 N LYS X 11 51.331 8.578 -3.867 1.00 0.00 N ATOM 186 CA LYS X 11 52.754 8.273 -3.682 1.00 0.00 C ATOM 187 C LYS X 11 53.022 8.282 -2.221 1.00 0.00 C ATOM 188 O LYS X 11 53.708 7.412 -1.684 1.00 0.00 O ATOM 189 CB LYS X 11 53.705 9.338 -4.217 1.00 0.00 C ATOM 190 CG LYS X 11 53.732 9.363 -5.759 1.00 0.00 C ATOM 191 CD LYS X 11 54.661 8.261 -6.323 1.00 0.00 C ATOM 192 CE LYS X 11 56.140 8.536 -5.969 1.00 0.00 C ATOM 193 NZ LYS X 11 57.008 8.034 -7.072 1.00 0.00 N ATOM 0 H LYS X 11 51.106 9.430 -4.381 1.00 0.00 H new ATOM 0 HA LYS X 11 52.925 7.332 -4.205 1.00 0.00 H new ATOM 0 HB2 LYS X 11 53.402 10.316 -3.843 1.00 0.00 H new ATOM 0 HB3 LYS X 11 54.710 9.150 -3.839 1.00 0.00 H new ATOM 0 HG2 LYS X 11 52.722 9.223 -6.145 1.00 0.00 H new ATOM 0 HG3 LYS X 11 54.072 10.340 -6.103 1.00 0.00 H new ATOM 0 HD2 LYS X 11 54.363 7.292 -5.923 1.00 0.00 H new ATOM 0 HD3 LYS X 11 54.548 8.207 -7.406 1.00 0.00 H new ATOM 0 HE2 LYS X 11 56.299 9.604 -5.822 1.00 0.00 H new ATOM 0 HE3 LYS X 11 56.400 8.043 -5.032 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 58.005 8.216 -6.839 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 56.862 7.011 -7.191 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 56.764 8.524 -7.956 1.00 0.00 H new ATOM 207 N ASN X 12 52.522 9.345 -1.607 1.00 0.00 N ATOM 208 CA ASN X 12 52.782 9.541 -0.172 1.00 0.00 C ATOM 209 C ASN X 12 51.841 10.544 0.436 1.00 0.00 C ATOM 210 O ASN X 12 51.762 10.683 1.653 1.00 0.00 O ATOM 211 CB ASN X 12 54.211 10.066 0.047 1.00 0.00 C ATOM 212 CG ASN X 12 55.246 9.219 -0.695 1.00 0.00 C ATOM 213 OD1 ASN X 12 55.733 9.608 -1.739 1.00 0.00 O ATOM 214 ND2 ASN X 12 55.606 8.068 -0.198 1.00 0.00 N ATOM 0 H ASN X 12 51.954 10.066 -2.052 1.00 0.00 H new ATOM 0 HA ASN X 12 52.642 8.570 0.303 1.00 0.00 H new ATOM 0 HB2 ASN X 12 54.275 11.099 -0.294 1.00 0.00 H new ATOM 0 HB3 ASN X 12 54.439 10.067 1.113 1.00 0.00 H new ATOM 0 HD21 ASN X 12 56.295 7.495 -0.685 1.00 0.00 H new ATOM 0 HD22 ASN X 12 55.198 7.741 0.678 1.00 0.00 H new ATOM 221 N GLU X 13 51.120 11.237 -0.402 1.00 0.00 N ATOM 222 CA GLU X 13 50.179 12.241 0.124 1.00 0.00 C ATOM 223 C GLU X 13 49.189 11.477 0.937 1.00 0.00 C ATOM 224 O GLU X 13 48.749 11.911 2.001 1.00 0.00 O ATOM 225 CB GLU X 13 49.509 13.096 -0.958 1.00 0.00 C ATOM 226 CG GLU X 13 48.384 13.952 -0.357 1.00 0.00 C ATOM 227 CD GLU X 13 48.944 14.828 0.767 1.00 0.00 C ATOM 228 OE1 GLU X 13 50.040 15.338 0.604 1.00 0.00 O ATOM 229 OE2 GLU X 13 48.267 14.972 1.771 1.00 0.00 O ATOM 0 H GLU X 13 51.147 11.147 -1.418 1.00 0.00 H new ATOM 0 HA GLU X 13 50.714 12.978 0.724 1.00 0.00 H new ATOM 0 HB2 GLU X 13 50.251 13.741 -1.429 1.00 0.00 H new ATOM 0 HB3 GLU X 13 49.105 12.452 -1.739 1.00 0.00 H new ATOM 0 HG2 GLU X 13 47.938 14.577 -1.130 1.00 0.00 H new ATOM 0 HG3 GLU X 13 47.593 13.310 0.030 1.00 0.00 H new ATOM 236 N ILE X 14 48.936 10.268 0.469 1.00 0.00 N ATOM 237 CA ILE X 14 48.103 9.364 1.206 1.00 0.00 C ATOM 238 C ILE X 14 48.334 7.992 0.638 1.00 0.00 C ATOM 239 O ILE X 14 47.432 7.350 0.110 1.00 0.00 O ATOM 240 CB ILE X 14 46.594 9.773 1.227 1.00 0.00 C ATOM 241 CG1 ILE X 14 45.697 8.576 1.672 1.00 0.00 C ATOM 242 CG2 ILE X 14 46.161 10.272 -0.153 1.00 0.00 C ATOM 243 CD1 ILE X 14 44.496 9.085 2.481 1.00 0.00 C ATOM 0 H ILE X 14 49.297 9.901 -0.412 1.00 0.00 H new ATOM 0 HA ILE X 14 48.379 9.389 2.260 1.00 0.00 H new ATOM 0 HB ILE X 14 46.471 10.579 1.950 1.00 0.00 H new ATOM 0 HG12 ILE X 14 45.349 8.028 0.796 1.00 0.00 H new ATOM 0 HG13 ILE X 14 46.280 7.879 2.273 1.00 0.00 H new ATOM 0 HG21 ILE X 14 45.108 10.553 -0.124 1.00 0.00 H new ATOM 0 HG22 ILE X 14 46.761 11.139 -0.431 1.00 0.00 H new ATOM 0 HG23 ILE X 14 46.305 9.480 -0.888 1.00 0.00 H new ATOM 0 HD11 ILE X 14 43.878 8.240 2.785 1.00 0.00 H new ATOM 0 HD12 ILE X 14 44.851 9.613 3.366 1.00 0.00 H new ATOM 0 HD13 ILE X 14 43.905 9.764 1.867 1.00 0.00 H new ATOM 255 N LYS X 15 49.602 7.552 0.715 1.00 0.00 N ATOM 256 CA LYS X 15 49.950 6.254 0.160 1.00 0.00 C ATOM 257 C LYS X 15 49.151 5.198 0.714 1.00 0.00 C ATOM 258 O LYS X 15 48.933 4.103 0.194 1.00 0.00 O ATOM 259 CB LYS X 15 51.438 5.932 0.253 1.00 0.00 C ATOM 260 CG LYS X 15 51.723 4.494 -0.216 1.00 0.00 C ATOM 261 CD LYS X 15 53.228 4.304 -0.419 1.00 0.00 C ATOM 262 CE LYS X 15 53.518 2.841 -0.756 1.00 0.00 C ATOM 263 NZ LYS X 15 54.961 2.685 -1.092 1.00 0.00 N ATOM 0 H LYS X 15 50.373 8.064 1.143 1.00 0.00 H new ATOM 0 HA LYS X 15 49.720 6.323 -0.903 1.00 0.00 H new ATOM 0 HB2 LYS X 15 52.005 6.636 -0.357 1.00 0.00 H new ATOM 0 HB3 LYS X 15 51.777 6.056 1.281 1.00 0.00 H new ATOM 0 HG2 LYS X 15 51.353 3.781 0.521 1.00 0.00 H new ATOM 0 HG3 LYS X 15 51.193 4.294 -1.147 1.00 0.00 H new ATOM 0 HD2 LYS X 15 53.581 4.950 -1.223 1.00 0.00 H new ATOM 0 HD3 LYS X 15 53.767 4.594 0.483 1.00 0.00 H new ATOM 0 HE2 LYS X 15 53.260 2.204 0.090 1.00 0.00 H new ATOM 0 HE3 LYS X 15 52.901 2.521 -1.596 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 55.158 1.690 -1.321 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 55.193 3.282 -1.912 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 55.540 2.974 -0.278 1.00 0.00 H new ATOM 277 N LYS X 16 48.798 5.589 1.768 1.00 0.00 N ATOM 278 CA LYS X 16 48.006 4.806 2.672 1.00 0.00 C ATOM 279 C LYS X 16 47.559 5.730 3.720 1.00 0.00 C ATOM 280 O LYS X 16 46.881 5.363 4.674 1.00 0.00 O ATOM 281 CB LYS X 16 49.001 3.849 3.284 1.00 0.00 C ATOM 282 CG LYS X 16 48.412 3.111 4.502 1.00 0.00 C ATOM 283 CD LYS X 16 49.213 1.833 4.776 1.00 0.00 C ATOM 284 CE LYS X 16 48.777 1.233 6.114 1.00 0.00 C ATOM 285 NZ LYS X 16 49.130 2.171 7.216 1.00 0.00 N ATOM 0 H LYS X 16 49.027 6.517 2.124 1.00 0.00 H new ATOM 0 HA LYS X 16 47.157 4.298 2.214 1.00 0.00 H new ATOM 0 HB2 LYS X 16 49.314 3.122 2.535 1.00 0.00 H new ATOM 0 HB3 LYS X 16 49.893 4.397 3.588 1.00 0.00 H new ATOM 0 HG2 LYS X 16 48.436 3.760 5.377 1.00 0.00 H new ATOM 0 HG3 LYS X 16 47.367 2.863 4.317 1.00 0.00 H new ATOM 0 HD2 LYS X 16 49.054 1.113 3.974 1.00 0.00 H new ATOM 0 HD3 LYS X 16 50.280 2.057 4.796 1.00 0.00 H new ATOM 0 HE2 LYS X 16 47.703 1.048 6.109 1.00 0.00 H new ATOM 0 HE3 LYS X 16 49.265 0.271 6.270 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 49.819 1.718 7.850 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 49.544 3.037 6.816 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 48.273 2.413 7.753 1.00 0.00 H new ATOM 299 N LYS X 17 48.191 6.873 3.557 1.00 0.00 N ATOM 300 CA LYS X 17 48.235 7.952 4.441 1.00 0.00 C ATOM 301 C LYS X 17 49.718 8.027 4.507 1.00 0.00 C ATOM 302 O LYS X 17 50.289 8.019 5.530 1.00 0.00 O ATOM 303 CB LYS X 17 47.437 7.684 5.732 1.00 0.00 C ATOM 304 CG LYS X 17 45.907 7.714 5.441 1.00 0.00 C ATOM 305 CD LYS X 17 45.155 6.921 6.519 1.00 0.00 C ATOM 306 CE LYS X 17 43.650 7.019 6.266 1.00 0.00 C ATOM 307 NZ LYS X 17 43.189 8.411 6.534 1.00 0.00 N ATOM 0 H LYS X 17 48.730 7.058 2.711 1.00 0.00 H new ATOM 0 HA LYS X 17 47.762 8.898 4.179 1.00 0.00 H new ATOM 0 HB2 LYS X 17 47.716 6.715 6.145 1.00 0.00 H new ATOM 0 HB3 LYS X 17 47.686 8.434 6.483 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.552 8.744 5.421 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.706 7.288 4.458 1.00 0.00 H new ATOM 0 HD2 LYS X 17 45.470 5.878 6.504 1.00 0.00 H new ATOM 0 HD3 LYS X 17 45.395 7.313 7.508 1.00 0.00 H new ATOM 0 HE2 LYS X 17 43.425 6.742 5.236 1.00 0.00 H new ATOM 0 HE3 LYS X 17 43.116 6.318 6.908 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 42.157 8.416 6.662 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 43.647 8.768 7.397 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 43.441 9.021 5.730 1.00 0.00 H new ATOM 321 N GLY X 18 50.431 8.037 3.355 1.00 0.00 N ATOM 322 CA GLY X 18 51.872 8.059 3.478 1.00 0.00 C ATOM 323 C GLY X 18 52.327 7.018 4.449 1.00 0.00 C ATOM 324 O GLY X 18 53.459 7.091 4.905 1.00 0.00 O ATOM 0 H GLY X 18 50.052 8.031 2.408 1.00 0.00 H new ATOM 0 HA2 GLY X 18 52.329 7.882 2.504 1.00 0.00 H new ATOM 0 HA3 GLY X 18 52.200 9.044 3.810 1.00 0.00 H new ATOM 328 N ARG X 19 51.329 6.169 4.869 1.00 0.00 N ATOM 329 CA ARG X 19 51.445 5.191 5.951 1.00 0.00 C ATOM 330 C ARG X 19 50.322 5.465 6.948 1.00 0.00 C ATOM 331 O ARG X 19 49.719 4.557 7.522 1.00 0.00 O ATOM 332 CB ARG X 19 52.640 5.509 6.802 1.00 0.00 C ATOM 333 CG ARG X 19 53.966 4.988 6.162 1.00 0.00 C ATOM 334 CD ARG X 19 54.389 3.663 6.814 1.00 0.00 C ATOM 335 NE ARG X 19 55.502 3.053 6.030 1.00 0.00 N ATOM 336 CZ ARG X 19 56.562 3.758 5.739 1.00 0.00 C ATOM 337 NH1 ARG X 19 57.570 3.794 6.568 1.00 0.00 N ATOM 338 NH2 ARG X 19 56.614 4.425 4.620 1.00 0.00 N ATOM 0 H ARG X 19 50.406 6.166 4.436 1.00 0.00 H new ATOM 0 HA ARG X 19 51.463 4.198 5.501 1.00 0.00 H new ATOM 0 HB2 ARG X 19 52.706 6.587 6.947 1.00 0.00 H new ATOM 0 HB3 ARG X 19 52.513 5.062 7.788 1.00 0.00 H new ATOM 0 HG2 ARG X 19 53.829 4.846 5.090 1.00 0.00 H new ATOM 0 HG3 ARG X 19 54.754 5.730 6.287 1.00 0.00 H new ATOM 0 HD2 ARG X 19 54.707 3.837 7.842 1.00 0.00 H new ATOM 0 HD3 ARG X 19 53.541 2.979 6.854 1.00 0.00 H new ATOM 0 HE ARG X 19 55.435 2.083 5.721 1.00 0.00 H new ATOM 0 HH11 ARG X 19 57.530 3.271 7.443 1.00 0.00 H new ATOM 0 HH12 ARG X 19 58.398 4.345 6.341 1.00 0.00 H new ATOM 0 HH21 ARG X 19 55.827 4.396 3.972 1.00 0.00 H new ATOM 0 HH22 ARG X 19 57.442 4.976 4.393 1.00 0.00 H new ATOM 352 N LYS X 20 50.154 6.777 7.213 1.00 0.00 N ATOM 353 CA LYS X 20 49.209 7.251 8.234 1.00 0.00 C ATOM 354 C LYS X 20 49.328 8.722 8.080 1.00 0.00 C ATOM 355 O LYS X 20 49.248 9.479 9.030 1.00 0.00 O ATOM 356 CB LYS X 20 49.665 6.806 9.644 1.00 0.00 C ATOM 357 CG LYS X 20 48.494 6.921 10.630 1.00 0.00 C ATOM 358 CD LYS X 20 49.007 6.803 12.071 1.00 0.00 C ATOM 359 CE LYS X 20 49.794 5.497 12.244 1.00 0.00 C ATOM 360 NZ LYS X 20 49.907 5.179 13.696 1.00 0.00 N ATOM 0 H LYS X 20 50.661 7.521 6.734 1.00 0.00 H new ATOM 0 HA LYS X 20 48.194 6.871 8.121 1.00 0.00 H new ATOM 0 HB2 LYS X 20 50.026 5.778 9.612 1.00 0.00 H new ATOM 0 HB3 LYS X 20 50.497 7.425 9.979 1.00 0.00 H new ATOM 0 HG2 LYS X 20 47.985 7.875 10.493 1.00 0.00 H new ATOM 0 HG3 LYS X 20 47.762 6.138 10.431 1.00 0.00 H new ATOM 0 HD2 LYS X 20 49.644 7.655 12.310 1.00 0.00 H new ATOM 0 HD3 LYS X 20 48.169 6.827 12.767 1.00 0.00 H new ATOM 0 HE2 LYS X 20 49.292 4.684 11.720 1.00 0.00 H new ATOM 0 HE3 LYS X 20 50.786 5.596 11.803 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 50.440 4.294 13.817 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 50.404 5.952 14.183 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 48.956 5.069 14.102 1.00 0.00 H new ATOM 374 N ALA X 21 49.621 9.022 6.801 1.00 0.00 N ATOM 375 CA ALA X 21 49.934 10.301 6.267 1.00 0.00 C ATOM 376 C ALA X 21 51.303 10.535 6.508 1.00 0.00 C ATOM 377 O ALA X 21 51.721 11.588 6.219 1.00 0.00 O ATOM 378 CB ALA X 21 49.144 11.392 6.784 1.00 0.00 C ATOM 0 H ALA X 21 49.638 8.299 6.082 1.00 0.00 H new ATOM 0 HA ALA X 21 49.695 10.275 5.204 1.00 0.00 H new ATOM 0 HB1 ALA X 21 49.459 12.324 6.315 1.00 0.00 H new ATOM 0 HB2 ALA X 21 48.091 11.214 6.566 1.00 0.00 H new ATOM 0 HB3 ALA X 21 49.284 11.463 7.863 1.00 0.00 H new ATOM 384 N VAL X 22 51.995 9.611 7.031 1.00 0.00 N ATOM 385 CA VAL X 22 53.408 9.836 7.344 1.00 0.00 C ATOM 386 C VAL X 22 54.149 10.595 6.274 1.00 0.00 C ATOM 387 O VAL X 22 55.377 10.634 6.235 1.00 0.00 O ATOM 388 CB VAL X 22 54.215 8.593 7.805 1.00 0.00 C ATOM 389 CG1 VAL X 22 55.633 9.011 8.299 1.00 0.00 C ATOM 390 CG2 VAL X 22 53.453 7.895 8.956 1.00 0.00 C ATOM 0 H VAL X 22 51.642 8.683 7.265 1.00 0.00 H new ATOM 0 HA VAL X 22 53.342 10.471 8.227 1.00 0.00 H new ATOM 0 HB VAL X 22 54.328 7.911 6.962 1.00 0.00 H new ATOM 0 HG11 VAL X 22 56.183 8.126 8.618 1.00 0.00 H new ATOM 0 HG12 VAL X 22 56.172 9.500 7.487 1.00 0.00 H new ATOM 0 HG13 VAL X 22 55.537 9.700 9.138 1.00 0.00 H new ATOM 0 HG21 VAL X 22 54.014 7.020 9.286 1.00 0.00 H new ATOM 0 HG22 VAL X 22 53.339 8.588 9.789 1.00 0.00 H new ATOM 0 HG23 VAL X 22 52.469 7.584 8.605 1.00 0.00 H new ATOM 400 N ILE X 23 53.371 11.393 5.575 1.00 0.00 N ATOM 401 CA ILE X 23 53.913 12.397 4.684 1.00 0.00 C ATOM 402 C ILE X 23 53.181 13.631 5.070 1.00 0.00 C ATOM 403 O ILE X 23 53.345 14.748 4.581 1.00 0.00 O ATOM 404 CB ILE X 23 53.917 12.052 3.159 1.00 0.00 C ATOM 405 CG1 ILE X 23 55.359 12.164 2.602 1.00 0.00 C ATOM 406 CG2 ILE X 23 53.016 13.004 2.357 1.00 0.00 C ATOM 407 CD1 ILE X 23 56.238 11.009 3.117 1.00 0.00 C ATOM 0 H ILE X 23 52.352 11.365 5.607 1.00 0.00 H new ATOM 0 HA ILE X 23 54.991 12.501 4.809 1.00 0.00 H new ATOM 0 HB ILE X 23 53.537 11.036 3.054 1.00 0.00 H new ATOM 0 HG12 ILE X 23 55.334 12.150 1.512 1.00 0.00 H new ATOM 0 HG13 ILE X 23 55.795 13.118 2.899 1.00 0.00 H new ATOM 0 HG21 ILE X 23 53.046 12.731 1.302 1.00 0.00 H new ATOM 0 HG22 ILE X 23 51.992 12.929 2.722 1.00 0.00 H new ATOM 0 HG23 ILE X 23 53.370 14.028 2.477 1.00 0.00 H new ATOM 0 HD11 ILE X 23 57.245 11.110 2.712 1.00 0.00 H new ATOM 0 HD12 ILE X 23 56.280 11.041 4.206 1.00 0.00 H new ATOM 0 HD13 ILE X 23 55.812 10.058 2.798 1.00 0.00 H new ATOM 419 N ALA X 24 52.473 13.333 6.104 1.00 0.00 N ATOM 420 CA ALA X 24 51.708 14.293 6.876 1.00 0.00 C ATOM 421 C ALA X 24 51.543 13.638 8.234 1.00 0.00 C ATOM 422 O ALA X 24 51.832 14.251 9.256 1.00 0.00 O ATOM 423 CB ALA X 24 50.387 14.706 6.193 1.00 0.00 C ATOM 0 H ALA X 24 52.398 12.381 6.462 1.00 0.00 H new ATOM 0 HA ALA X 24 52.216 15.253 6.968 1.00 0.00 H new ATOM 0 HB1 ALA X 24 49.862 15.426 6.821 1.00 0.00 H new ATOM 0 HB2 ALA X 24 50.604 15.159 5.226 1.00 0.00 H new ATOM 0 HB3 ALA X 24 49.761 13.825 6.049 1.00 0.00 H new ATOM 429 N TRP X 25 51.158 12.352 8.242 1.00 0.00 N ATOM 430 CA TRP X 25 51.073 11.611 9.501 1.00 0.00 C ATOM 431 C TRP X 25 49.798 11.994 10.270 1.00 0.00 C ATOM 432 O TRP X 25 49.100 11.102 10.718 1.00 0.00 O ATOM 433 CB TRP X 25 52.366 11.833 10.365 1.00 0.00 C ATOM 434 CG TRP X 25 52.119 12.713 11.565 1.00 0.00 C ATOM 435 CD1 TRP X 25 52.644 13.949 11.753 1.00 0.00 C ATOM 436 CD2 TRP X 25 51.314 12.428 12.747 1.00 0.00 C ATOM 437 NE1 TRP X 25 52.196 14.451 12.963 1.00 0.00 N ATOM 438 CE2 TRP X 25 51.376 13.555 13.617 1.00 0.00 C ATOM 439 CE3 TRP X 25 50.534 11.312 13.150 1.00 0.00 C ATOM 440 CZ2 TRP X 25 50.687 13.577 14.842 1.00 0.00 C ATOM 441 CZ3 TRP X 25 49.841 11.331 14.383 1.00 0.00 C ATOM 442 CH2 TRP X 25 49.916 12.461 15.227 1.00 0.00 C ATOM 443 OXT TRP X 25 49.532 13.180 10.374 1.00 0.00 O ATOM 0 H TRP X 25 50.907 11.818 7.410 1.00 0.00 H new ATOM 0 HA TRP X 25 51.011 10.546 9.276 1.00 0.00 H new ATOM 0 HB2 TRP X 25 52.745 10.867 10.699 1.00 0.00 H new ATOM 0 HB3 TRP X 25 53.141 12.282 9.744 1.00 0.00 H new ATOM 0 HD1 TRP X 25 53.305 14.460 11.069 1.00 0.00 H new ATOM 0 HE1 TRP X 25 52.442 15.372 13.327 1.00 0.00 H new ATOM 0 HE3 TRP X 25 50.469 10.443 12.511 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 50.748 14.443 15.484 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 49.251 10.477 14.681 1.00 0.00 H new ATOM 0 HH2 TRP X 25 49.383 12.470 16.166 1.00 0.00 H new TER 454 TRP X 25