USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 270 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 14 HIS : no HD1:sc= -7.25! C(o=-7.2!,f=-4.7!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -169:sc= 0 (180deg=-0.194) USER MOD Single : A 6 HIS : no HD1:sc= -8.84! C(o=-8.8!,f=-11!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -52:sc= 0.659 USER MOD Single : A 13 HIS : no HD1:sc= -0.415 X(o=-0.42,f=-0.19) USER MOD Single : A 15 GLN : amide:sc= -2.25! C(o=-2.2!,f=-2.9!) USER MOD Single : A 26 SER OG : rot 76:sc= 0.515 USER MOD Single : A 27 ASN : amide:sc= -0.0362 X(o=-0.036,f=-0.29) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -20.776 -10.949 -6.054 1.00 0.00 N ATOM 2 CA ASP A 1 -21.342 -9.740 -5.481 1.00 0.00 C ATOM 3 C ASP A 1 -20.340 -8.593 -5.629 1.00 0.00 C ATOM 4 O ASP A 1 -19.141 -8.826 -5.771 1.00 0.00 O ATOM 5 CB ASP A 1 -21.637 -9.921 -3.990 1.00 0.00 C ATOM 6 CG ASP A 1 -21.920 -11.360 -3.558 1.00 0.00 C ATOM 7 OD1 ASP A 1 -20.932 -12.090 -3.326 1.00 0.00 O ATOM 8 OD2 ASP A 1 -23.120 -11.701 -3.469 1.00 0.00 O ATOM 0 H1 ASP A 1 -21.514 -11.678 -6.125 1.00 0.00 H new ATOM 0 H2 ASP A 1 -20.401 -10.742 -7.002 1.00 0.00 H new ATOM 0 H3 ASP A 1 -20.006 -11.294 -5.446 1.00 0.00 H new ATOM 0 HA ASP A 1 -22.271 -9.521 -6.008 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -20.788 -9.546 -3.419 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -22.496 -9.303 -3.727 1.00 0.00 H new ATOM 12 N ALA A 2 -20.869 -7.379 -5.590 1.00 0.00 N ATOM 13 CA ALA A 2 -20.036 -6.195 -5.719 1.00 0.00 C ATOM 14 C ALA A 2 -19.367 -6.194 -7.095 1.00 0.00 C ATOM 15 O ALA A 2 -18.480 -7.004 -7.357 1.00 0.00 O ATOM 16 CB ALA A 2 -19.020 -6.160 -4.576 1.00 0.00 C ATOM 0 H ALA A 2 -21.864 -7.189 -5.471 1.00 0.00 H new ATOM 0 HA ALA A 2 -20.640 -5.291 -5.647 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.395 -5.272 -4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -19.546 -6.132 -3.622 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.394 -7.051 -4.618 1.00 0.00 H new ATOM 22 N GLU A 3 -19.819 -5.276 -7.936 1.00 0.00 N ATOM 23 CA GLU A 3 -19.275 -5.160 -9.278 1.00 0.00 C ATOM 24 C GLU A 3 -18.565 -3.815 -9.449 1.00 0.00 C ATOM 25 O GLU A 3 -17.754 -3.648 -10.357 1.00 0.00 O ATOM 26 CB GLU A 3 -20.370 -5.339 -10.331 1.00 0.00 C ATOM 27 CG GLU A 3 -20.139 -6.609 -11.152 1.00 0.00 C ATOM 28 CD GLU A 3 -20.897 -7.796 -10.552 1.00 0.00 C ATOM 29 OE1 GLU A 3 -22.126 -7.654 -10.378 1.00 0.00 O ATOM 30 OE2 GLU A 3 -20.230 -8.817 -10.281 1.00 0.00 O ATOM 0 H GLU A 3 -20.555 -4.606 -7.714 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.544 -5.956 -9.422 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -21.344 -5.389 -9.843 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -20.389 -4.473 -10.992 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -20.465 -6.446 -12.179 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.073 -6.834 -11.188 1.00 0.00 H new ATOM 35 N PHE A 4 -18.899 -2.890 -8.560 1.00 0.00 N ATOM 36 CA PHE A 4 -18.304 -1.566 -8.602 1.00 0.00 C ATOM 37 C PHE A 4 -19.130 -0.568 -7.785 1.00 0.00 C ATOM 38 O PHE A 4 -18.574 0.295 -7.107 1.00 0.00 O ATOM 39 CB PHE A 4 -18.295 -1.123 -10.067 1.00 0.00 C ATOM 40 CG PHE A 4 -16.906 -1.127 -10.708 1.00 0.00 C ATOM 41 CD1 PHE A 4 -15.932 -1.940 -10.218 1.00 0.00 C ATOM 42 CD2 PHE A 4 -16.645 -0.317 -11.769 1.00 0.00 C ATOM 43 CE1 PHE A 4 -14.643 -1.943 -10.812 1.00 0.00 C ATOM 44 CE2 PHE A 4 -15.357 -0.320 -12.365 1.00 0.00 C ATOM 45 CZ PHE A 4 -14.382 -1.132 -11.874 1.00 0.00 C ATOM 0 H PHE A 4 -19.573 -3.032 -7.808 1.00 0.00 H new ATOM 0 HA PHE A 4 -17.299 -1.597 -8.181 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -18.950 -1.780 -10.639 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -18.713 -0.119 -10.135 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -16.140 -2.584 -9.376 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -17.418 0.329 -12.158 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.870 -2.588 -10.422 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -15.151 0.322 -13.208 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.401 -1.133 -12.326 1.00 0.00 H new ATOM 54 N ARG A 5 -20.442 -0.720 -7.878 1.00 0.00 N ATOM 55 CA ARG A 5 -21.350 0.156 -7.158 1.00 0.00 C ATOM 56 C ARG A 5 -20.756 0.536 -5.800 1.00 0.00 C ATOM 57 O ARG A 5 -20.754 1.706 -5.424 1.00 0.00 O ATOM 58 CB ARG A 5 -22.709 -0.515 -6.943 1.00 0.00 C ATOM 59 CG ARG A 5 -23.836 0.322 -7.553 1.00 0.00 C ATOM 60 CD ARG A 5 -24.484 1.222 -6.499 1.00 0.00 C ATOM 61 NE ARG A 5 -24.201 2.642 -6.802 1.00 0.00 N ATOM 62 CZ ARG A 5 -24.949 3.666 -6.369 1.00 0.00 C ATOM 63 NH1 ARG A 5 -26.028 3.433 -5.609 1.00 0.00 N ATOM 64 NH2 ARG A 5 -24.617 4.923 -6.694 1.00 0.00 N ATOM 0 H ARG A 5 -20.899 -1.437 -8.441 1.00 0.00 H new ATOM 0 HA ARG A 5 -21.492 1.053 -7.760 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -22.704 -1.508 -7.393 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -22.888 -0.650 -5.876 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -23.441 0.933 -8.365 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -24.589 -0.336 -7.986 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -25.561 1.054 -6.478 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -24.103 0.970 -5.510 1.00 0.00 H new ATOM 0 HE ARG A 5 -23.385 2.855 -7.376 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -26.280 2.476 -5.360 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -26.597 4.212 -5.279 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -23.795 5.100 -7.271 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -25.186 5.702 -6.364 1.00 0.00 H new ATOM 75 N HIS A 6 -20.267 -0.477 -5.101 1.00 0.00 N ATOM 76 CA HIS A 6 -19.671 -0.265 -3.793 1.00 0.00 C ATOM 77 C HIS A 6 -18.438 0.630 -3.930 1.00 0.00 C ATOM 78 O HIS A 6 -18.481 1.808 -3.581 1.00 0.00 O ATOM 79 CB HIS A 6 -19.361 -1.601 -3.114 1.00 0.00 C ATOM 80 CG HIS A 6 -20.373 -2.686 -3.402 1.00 0.00 C ATOM 81 ND1 HIS A 6 -21.621 -2.423 -3.937 1.00 0.00 N ATOM 82 CD2 HIS A 6 -20.306 -4.036 -3.223 1.00 0.00 C ATOM 83 CE1 HIS A 6 -22.269 -3.571 -4.069 1.00 0.00 C ATOM 84 NE2 HIS A 6 -21.454 -4.570 -3.626 1.00 0.00 N ATOM 0 H HIS A 6 -20.271 -1.447 -5.416 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.381 0.250 -3.145 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -18.377 -1.941 -3.437 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -19.307 -1.445 -2.037 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -19.463 -4.579 -2.822 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.268 -3.694 -4.459 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -21.687 -5.563 -3.607 1.00 0.00 H new ATOM 92 N ASP A 7 -17.369 0.036 -4.436 1.00 0.00 N ATOM 93 CA ASP A 7 -16.125 0.764 -4.624 1.00 0.00 C ATOM 94 C ASP A 7 -16.431 2.256 -4.772 1.00 0.00 C ATOM 95 O ASP A 7 -15.784 3.091 -4.141 1.00 0.00 O ATOM 96 CB ASP A 7 -15.400 0.303 -5.890 1.00 0.00 C ATOM 97 CG ASP A 7 -15.817 1.025 -7.173 1.00 0.00 C ATOM 98 OD1 ASP A 7 -15.559 2.245 -7.245 1.00 0.00 O ATOM 99 OD2 ASP A 7 -16.384 0.339 -8.052 1.00 0.00 O ATOM 0 H ASP A 7 -17.337 -0.942 -4.722 1.00 0.00 H new ATOM 0 HA ASP A 7 -15.491 0.576 -3.758 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.328 0.439 -5.747 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -15.571 -0.766 -6.020 1.00 0.00 H new ATOM 103 N SER A 8 -17.418 2.545 -5.608 1.00 0.00 N ATOM 104 CA SER A 8 -17.817 3.922 -5.846 1.00 0.00 C ATOM 105 C SER A 8 -18.126 4.614 -4.517 1.00 0.00 C ATOM 106 O SER A 8 -18.919 4.113 -3.721 1.00 0.00 O ATOM 107 CB SER A 8 -19.031 3.989 -6.775 1.00 0.00 C ATOM 108 OG SER A 8 -19.092 5.224 -7.483 1.00 0.00 O ATOM 0 H SER A 8 -17.953 1.850 -6.128 1.00 0.00 H new ATOM 0 HA SER A 8 -16.991 4.439 -6.334 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.989 3.164 -7.487 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.942 3.860 -6.191 1.00 0.00 H new ATOM 0 HG SER A 8 -19.879 5.228 -8.067 1.00 0.00 H new ATOM 113 N GLY A 9 -17.484 5.756 -4.318 1.00 0.00 N ATOM 114 CA GLY A 9 -17.679 6.522 -3.100 1.00 0.00 C ATOM 115 C GLY A 9 -16.374 6.640 -2.309 1.00 0.00 C ATOM 116 O GLY A 9 -16.307 7.365 -1.317 1.00 0.00 O ATOM 0 H GLY A 9 -16.828 6.169 -4.981 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.049 7.517 -3.348 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.440 6.043 -2.483 1.00 0.00 H new ATOM 120 N TYR A 10 -15.369 5.914 -2.778 1.00 0.00 N ATOM 121 CA TYR A 10 -14.071 5.926 -2.127 1.00 0.00 C ATOM 122 C TYR A 10 -12.991 5.352 -3.046 1.00 0.00 C ATOM 123 O TYR A 10 -11.851 5.813 -3.037 1.00 0.00 O ATOM 124 CB TYR A 10 -14.207 5.029 -0.896 1.00 0.00 C ATOM 125 CG TYR A 10 -15.459 4.151 -0.901 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.554 3.090 -1.779 1.00 0.00 C ATOM 127 CD2 TYR A 10 -16.495 4.418 -0.029 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.732 2.263 -1.785 1.00 0.00 C ATOM 129 CE2 TYR A 10 -17.672 3.591 -0.035 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.733 2.555 -0.912 1.00 0.00 C ATOM 131 OH TYR A 10 -18.847 1.774 -0.917 1.00 0.00 O ATOM 0 H TYR A 10 -15.428 5.314 -3.601 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.780 6.945 -1.871 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.327 4.389 -0.827 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.218 5.654 -0.003 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.744 2.880 -2.462 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.422 5.248 0.658 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.819 1.430 -2.467 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.489 3.789 0.643 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.196 1.708 -1.830 1.00 0.00 H new ATOM 140 N GLU A 11 -13.389 4.350 -3.818 1.00 0.00 N ATOM 141 CA GLU A 11 -12.469 3.707 -4.741 1.00 0.00 C ATOM 142 C GLU A 11 -11.956 4.718 -5.770 1.00 0.00 C ATOM 143 O GLU A 11 -10.767 5.033 -5.795 1.00 0.00 O ATOM 144 CB GLU A 11 -13.130 2.513 -5.431 1.00 0.00 C ATOM 145 CG GLU A 11 -12.101 1.429 -5.756 1.00 0.00 C ATOM 146 CD GLU A 11 -12.283 0.910 -7.185 1.00 0.00 C ATOM 147 OE1 GLU A 11 -12.172 1.745 -8.109 1.00 0.00 O ATOM 148 OE2 GLU A 11 -12.530 -0.307 -7.319 1.00 0.00 O ATOM 0 H GLU A 11 -14.335 3.969 -3.823 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.618 3.332 -4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.907 2.101 -4.787 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.618 2.843 -6.348 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.095 1.830 -5.637 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -12.201 0.604 -5.050 1.00 0.00 H new ATOM 153 N VAL A 12 -12.877 5.196 -6.593 1.00 0.00 N ATOM 154 CA VAL A 12 -12.533 6.164 -7.621 1.00 0.00 C ATOM 155 C VAL A 12 -11.860 7.374 -6.970 1.00 0.00 C ATOM 156 O VAL A 12 -11.083 8.077 -7.614 1.00 0.00 O ATOM 157 CB VAL A 12 -13.777 6.534 -8.429 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.932 6.932 -7.507 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.469 7.650 -9.432 1.00 0.00 C ATOM 0 H VAL A 12 -13.862 4.931 -6.569 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.821 5.736 -8.326 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.084 5.652 -8.991 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.804 7.190 -8.107 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.178 6.097 -6.850 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.638 7.792 -6.906 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.371 7.894 -9.993 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.124 8.535 -8.897 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.692 7.317 -10.120 1.00 0.00 H new ATOM 169 N HIS A 13 -12.184 7.581 -5.701 1.00 0.00 N ATOM 170 CA HIS A 13 -11.619 8.694 -4.958 1.00 0.00 C ATOM 171 C HIS A 13 -10.213 8.331 -4.475 1.00 0.00 C ATOM 172 O HIS A 13 -9.226 8.882 -4.958 1.00 0.00 O ATOM 173 CB HIS A 13 -12.550 9.108 -3.814 1.00 0.00 C ATOM 174 CG HIS A 13 -13.222 10.444 -4.024 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.465 10.748 -3.497 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.812 11.551 -4.707 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.780 11.985 -3.854 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.754 12.480 -4.604 1.00 0.00 N ATOM 0 H HIS A 13 -12.830 6.997 -5.170 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.527 9.562 -5.610 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.316 8.343 -3.687 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.977 9.142 -2.887 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.879 11.654 -5.241 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.689 12.509 -3.596 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -13.717 13.412 -5.018 1.00 0.00 H new ATOM 186 N HIS A 14 -10.168 7.404 -3.529 1.00 0.00 N ATOM 187 CA HIS A 14 -8.899 6.961 -2.977 1.00 0.00 C ATOM 188 C HIS A 14 -7.785 7.194 -3.998 1.00 0.00 C ATOM 189 O HIS A 14 -6.812 7.892 -3.713 1.00 0.00 O ATOM 190 CB HIS A 14 -8.987 5.503 -2.519 1.00 0.00 C ATOM 191 CG HIS A 14 -7.920 5.107 -1.524 1.00 0.00 C ATOM 192 ND1 HIS A 14 -7.937 3.900 -0.849 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.807 5.771 -1.101 1.00 0.00 C ATOM 194 CE1 HIS A 14 -6.876 3.849 -0.057 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.176 5.010 -0.214 1.00 0.00 N ATOM 0 H HIS A 14 -10.989 6.948 -3.131 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.659 7.548 -2.090 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.967 5.331 -2.074 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.915 4.854 -3.391 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.492 6.750 -1.431 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.612 3.032 0.598 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.311 5.253 0.270 1.00 0.00 H new ATOM 203 N GLN A 15 -7.964 6.600 -5.168 1.00 0.00 N ATOM 204 CA GLN A 15 -6.986 6.734 -6.234 1.00 0.00 C ATOM 205 C GLN A 15 -6.607 8.204 -6.424 1.00 0.00 C ATOM 206 O GLN A 15 -5.670 8.518 -7.158 1.00 0.00 O ATOM 207 CB GLN A 15 -7.509 6.130 -7.539 1.00 0.00 C ATOM 208 CG GLN A 15 -6.359 5.585 -8.389 1.00 0.00 C ATOM 209 CD GLN A 15 -6.351 4.055 -8.385 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.463 3.416 -7.844 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.387 3.506 -9.013 1.00 0.00 N ATOM 0 H GLN A 15 -8.773 6.024 -5.402 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.091 6.181 -5.950 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.213 5.329 -7.317 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.055 6.887 -8.102 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.454 5.949 -9.412 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.410 5.958 -8.005 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.095 4.100 -9.445 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.474 2.491 -9.063 1.00 0.00 H new ATOM 218 N LYS A 16 -7.355 9.066 -5.750 1.00 0.00 N ATOM 219 CA LYS A 16 -7.110 10.497 -5.835 1.00 0.00 C ATOM 220 C LYS A 16 -5.628 10.739 -6.134 1.00 0.00 C ATOM 221 O LYS A 16 -5.284 11.654 -6.880 1.00 0.00 O ATOM 222 CB LYS A 16 -7.604 11.202 -4.571 1.00 0.00 C ATOM 223 CG LYS A 16 -6.439 11.826 -3.800 1.00 0.00 C ATOM 224 CD LYS A 16 -6.311 11.207 -2.406 1.00 0.00 C ATOM 225 CE LYS A 16 -5.301 10.058 -2.407 1.00 0.00 C ATOM 226 NZ LYS A 16 -5.477 9.212 -1.206 1.00 0.00 N ATOM 0 H LYS A 16 -8.131 8.801 -5.143 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.678 10.932 -6.657 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.323 11.976 -4.839 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.126 10.489 -3.933 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.512 11.679 -4.354 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.591 12.902 -3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.999 11.970 -1.693 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.283 10.841 -2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.429 9.455 -3.306 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.287 10.457 -2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.784 8.437 -1.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.333 9.787 -0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.439 8.816 -1.198 1.00 0.00 H new ATOM 236 N LEU A 17 -4.792 9.902 -5.537 1.00 0.00 N ATOM 237 CA LEU A 17 -3.356 10.013 -5.730 1.00 0.00 C ATOM 238 C LEU A 17 -2.707 8.649 -5.492 1.00 0.00 C ATOM 239 O LEU A 17 -1.548 8.438 -5.852 1.00 0.00 O ATOM 240 CB LEU A 17 -2.783 11.129 -4.854 1.00 0.00 C ATOM 241 CG LEU A 17 -2.590 12.485 -5.536 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.843 13.633 -4.555 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.208 12.581 -6.185 1.00 0.00 C ATOM 0 H LEU A 17 -5.082 9.144 -4.919 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.130 10.298 -6.757 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.443 11.266 -3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.819 10.800 -4.465 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.327 12.574 -6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.699 14.586 -5.065 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.865 13.573 -4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.145 13.559 -3.721 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.097 13.555 -6.663 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.439 12.461 -5.422 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.102 11.796 -6.933 1.00 0.00 H new ATOM 254 N VAL A 18 -3.479 7.759 -4.889 1.00 0.00 N ATOM 255 CA VAL A 18 -2.994 6.420 -4.599 1.00 0.00 C ATOM 256 C VAL A 18 -2.167 5.914 -5.783 1.00 0.00 C ATOM 257 O VAL A 18 -0.943 5.822 -5.695 1.00 0.00 O ATOM 258 CB VAL A 18 -4.167 5.501 -4.253 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.670 4.143 -3.752 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.094 6.157 -3.227 1.00 0.00 C ATOM 0 H VAL A 18 -4.438 7.938 -4.593 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.340 6.432 -3.727 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.741 5.333 -5.164 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.524 3.509 -3.513 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.070 3.667 -4.527 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.062 4.285 -2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.919 5.483 -2.999 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.536 6.369 -2.315 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.488 7.088 -3.635 1.00 0.00 H new ATOM 270 N PHE A 19 -2.868 5.601 -6.861 1.00 0.00 N ATOM 271 CA PHE A 19 -2.214 5.106 -8.061 1.00 0.00 C ATOM 272 C PHE A 19 -0.971 5.937 -8.390 1.00 0.00 C ATOM 273 O PHE A 19 -0.097 5.485 -9.128 1.00 0.00 O ATOM 274 CB PHE A 19 -3.220 5.242 -9.207 1.00 0.00 C ATOM 275 CG PHE A 19 -3.453 6.684 -9.664 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.655 7.664 -8.743 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.457 6.985 -10.990 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.871 9.002 -9.167 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.671 8.323 -11.415 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.875 9.304 -10.494 1.00 0.00 C ATOM 0 H PHE A 19 -3.883 5.680 -6.930 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.900 4.072 -7.914 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.869 4.655 -10.056 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.172 4.813 -8.894 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.651 7.425 -7.690 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.297 6.206 -11.721 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.032 9.780 -8.436 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.672 8.562 -12.468 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.040 10.322 -10.816 1.00 0.00 H new ATOM 289 N PHE A 20 -0.932 7.133 -7.824 1.00 0.00 N ATOM 290 CA PHE A 20 0.189 8.030 -8.047 1.00 0.00 C ATOM 291 C PHE A 20 1.226 7.900 -6.929 1.00 0.00 C ATOM 292 O PHE A 20 2.319 7.379 -7.148 1.00 0.00 O ATOM 293 CB PHE A 20 -0.370 9.455 -8.046 1.00 0.00 C ATOM 294 CG PHE A 20 0.370 10.413 -8.982 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.630 10.119 -9.398 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.236 11.557 -9.398 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.316 11.009 -10.267 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.450 12.447 -10.267 1.00 0.00 C ATOM 299 CZ PHE A 20 1.711 12.155 -10.683 1.00 0.00 C ATOM 0 H PHE A 20 -1.659 7.503 -7.211 1.00 0.00 H new ATOM 0 HA PHE A 20 0.678 7.786 -8.990 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.421 9.422 -8.333 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.328 9.850 -7.031 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.109 9.209 -9.068 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.238 11.789 -9.068 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.317 10.776 -10.598 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.030 13.356 -10.597 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.232 12.832 -11.343 1.00 0.00 H new ATOM 308 N ALA A 21 0.846 8.382 -5.755 1.00 0.00 N ATOM 309 CA ALA A 21 1.729 8.327 -4.602 1.00 0.00 C ATOM 310 C ALA A 21 2.095 6.868 -4.315 1.00 0.00 C ATOM 311 O ALA A 21 3.176 6.587 -3.802 1.00 0.00 O ATOM 312 CB ALA A 21 1.052 9.003 -3.408 1.00 0.00 C ATOM 0 H ALA A 21 -0.061 8.812 -5.577 1.00 0.00 H new ATOM 0 HA ALA A 21 2.655 8.867 -4.801 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.714 8.962 -2.543 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.838 10.044 -3.652 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.121 8.486 -3.177 1.00 0.00 H new ATOM 318 N GLU A 22 1.172 5.981 -4.659 1.00 0.00 N ATOM 319 CA GLU A 22 1.385 4.561 -4.445 1.00 0.00 C ATOM 320 C GLU A 22 2.448 4.033 -5.408 1.00 0.00 C ATOM 321 O GLU A 22 3.180 3.098 -5.082 1.00 0.00 O ATOM 322 CB GLU A 22 0.076 3.782 -4.591 1.00 0.00 C ATOM 323 CG GLU A 22 0.130 2.465 -3.814 1.00 0.00 C ATOM 324 CD GLU A 22 1.311 1.606 -4.273 1.00 0.00 C ATOM 325 OE1 GLU A 22 1.467 1.466 -5.505 1.00 0.00 O ATOM 326 OE2 GLU A 22 2.033 1.111 -3.381 1.00 0.00 O ATOM 0 H GLU A 22 0.276 6.219 -5.084 1.00 0.00 H new ATOM 0 HA GLU A 22 1.743 4.417 -3.426 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.754 4.388 -4.228 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.114 3.579 -5.645 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.218 2.671 -2.747 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.801 1.916 -3.956 1.00 0.00 H new ATOM 331 N ASP A 23 2.502 4.651 -6.578 1.00 0.00 N ATOM 332 CA ASP A 23 3.464 4.256 -7.593 1.00 0.00 C ATOM 333 C ASP A 23 4.835 4.838 -7.244 1.00 0.00 C ATOM 334 O ASP A 23 5.855 4.169 -7.397 1.00 0.00 O ATOM 335 CB ASP A 23 3.063 4.785 -8.971 1.00 0.00 C ATOM 336 CG ASP A 23 3.477 3.901 -10.149 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.879 2.748 -9.880 1.00 0.00 O ATOM 338 OD2 ASP A 23 3.382 4.397 -11.292 1.00 0.00 O ATOM 0 H ASP A 23 1.894 5.424 -6.847 1.00 0.00 H new ATOM 0 HA ASP A 23 3.495 3.167 -7.621 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.981 4.911 -8.994 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.502 5.773 -9.106 1.00 0.00 H new ATOM 342 N VAL A 24 4.814 6.081 -6.782 1.00 0.00 N ATOM 343 CA VAL A 24 6.043 6.761 -6.411 1.00 0.00 C ATOM 344 C VAL A 24 6.284 6.586 -4.910 1.00 0.00 C ATOM 345 O VAL A 24 7.170 5.836 -4.503 1.00 0.00 O ATOM 346 CB VAL A 24 5.978 8.228 -6.839 1.00 0.00 C ATOM 347 CG1 VAL A 24 6.919 8.498 -8.015 1.00 0.00 C ATOM 348 CG2 VAL A 24 4.544 8.637 -7.180 1.00 0.00 C ATOM 0 H VAL A 24 3.966 6.633 -6.657 1.00 0.00 H new ATOM 0 HA VAL A 24 6.895 6.322 -6.930 1.00 0.00 H new ATOM 0 HB VAL A 24 6.309 8.837 -5.998 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.854 9.548 -8.300 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.943 8.264 -7.723 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.632 7.874 -8.861 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.526 9.684 -7.481 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.174 8.018 -7.997 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.909 8.500 -6.305 1.00 0.00 H new ATOM 358 N GLY A 25 5.481 7.291 -4.128 1.00 0.00 N ATOM 359 CA GLY A 25 5.595 7.224 -2.681 1.00 0.00 C ATOM 360 C GLY A 25 5.979 5.815 -2.226 1.00 0.00 C ATOM 361 O GLY A 25 6.665 5.648 -1.219 1.00 0.00 O ATOM 0 H GLY A 25 4.748 7.912 -4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.344 7.938 -2.338 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.648 7.512 -2.224 1.00 0.00 H new ATOM 365 N SER A 26 5.519 4.836 -2.992 1.00 0.00 N ATOM 366 CA SER A 26 5.806 3.446 -2.680 1.00 0.00 C ATOM 367 C SER A 26 7.258 3.299 -2.223 1.00 0.00 C ATOM 368 O SER A 26 7.583 2.396 -1.454 1.00 0.00 O ATOM 369 CB SER A 26 5.537 2.544 -3.887 1.00 0.00 C ATOM 370 OG SER A 26 4.433 1.670 -3.665 1.00 0.00 O ATOM 0 H SER A 26 4.950 4.978 -3.827 1.00 0.00 H new ATOM 0 HA SER A 26 5.145 3.135 -1.871 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.340 3.161 -4.764 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.428 1.955 -4.105 1.00 0.00 H new ATOM 0 HG SER A 26 3.596 2.172 -3.751 1.00 0.00 H new ATOM 375 N ASN A 27 8.094 4.203 -2.714 1.00 0.00 N ATOM 376 CA ASN A 27 9.504 4.186 -2.366 1.00 0.00 C ATOM 377 C ASN A 27 10.179 2.995 -3.047 1.00 0.00 C ATOM 378 O ASN A 27 11.103 3.168 -3.839 1.00 0.00 O ATOM 379 CB ASN A 27 9.696 4.039 -0.855 1.00 0.00 C ATOM 380 CG ASN A 27 10.394 5.268 -0.269 1.00 0.00 C ATOM 381 OD1 ASN A 27 10.119 6.401 -0.629 1.00 0.00 O ATOM 382 ND2 ASN A 27 11.310 4.982 0.651 1.00 0.00 N ATOM 0 H ASN A 27 7.821 4.952 -3.350 1.00 0.00 H new ATOM 0 HA ASN A 27 9.944 5.127 -2.696 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.728 3.902 -0.373 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.286 3.147 -0.645 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.832 5.733 1.102 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.491 4.011 0.906 1.00 0.00 H new ATOM 388 N LYS A 28 9.691 1.809 -2.713 1.00 0.00 N ATOM 389 CA LYS A 28 10.237 0.587 -3.282 1.00 0.00 C ATOM 390 C LYS A 28 9.107 -0.423 -3.486 1.00 0.00 C ATOM 391 O LYS A 28 9.105 -1.171 -4.462 1.00 0.00 O ATOM 392 CB LYS A 28 11.386 0.062 -2.422 1.00 0.00 C ATOM 393 CG LYS A 28 12.692 0.788 -2.746 1.00 0.00 C ATOM 394 CD LYS A 28 13.736 -0.182 -3.300 1.00 0.00 C ATOM 395 CE LYS A 28 15.149 0.243 -2.896 1.00 0.00 C ATOM 396 NZ LYS A 28 16.159 -0.473 -3.709 1.00 0.00 N ATOM 0 H LYS A 28 8.924 1.668 -2.056 1.00 0.00 H new ATOM 0 HA LYS A 28 10.670 0.783 -4.263 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.145 0.194 -1.367 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.510 -1.008 -2.589 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.502 1.578 -3.473 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.078 1.268 -1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.535 -1.188 -2.930 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.661 -0.221 -4.387 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.263 1.319 -3.029 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.310 0.033 -1.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.112 -0.173 -3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.060 -1.498 -3.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.015 -0.252 -4.715 1.00 0.00 H new ATOM 406 N GLY A 29 8.171 -0.415 -2.546 1.00 0.00 N ATOM 407 CA GLY A 29 7.039 -1.322 -2.609 1.00 0.00 C ATOM 408 C GLY A 29 7.408 -2.700 -2.053 1.00 0.00 C ATOM 409 O GLY A 29 6.704 -3.679 -2.296 1.00 0.00 O ATOM 0 H GLY A 29 8.175 0.206 -1.737 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.205 -0.908 -2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.704 -1.420 -3.642 1.00 0.00 H new ATOM 413 N ALA A 30 8.509 -2.731 -1.320 1.00 0.00 N ATOM 414 CA ALA A 30 8.981 -3.971 -0.727 1.00 0.00 C ATOM 415 C ALA A 30 9.935 -4.665 -1.701 1.00 0.00 C ATOM 416 O ALA A 30 10.281 -5.830 -1.513 1.00 0.00 O ATOM 417 CB ALA A 30 7.782 -4.848 -0.361 1.00 0.00 C ATOM 0 H ALA A 30 9.090 -1.916 -1.122 1.00 0.00 H new ATOM 0 HA ALA A 30 9.534 -3.773 0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.134 -5.779 0.084 1.00 0.00 H new ATOM 0 HB2 ALA A 30 7.150 -4.321 0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.206 -5.071 -1.259 1.00 0.00 H new ATOM 423 N ILE A 31 10.335 -3.919 -2.720 1.00 0.00 N ATOM 424 CA ILE A 31 11.243 -4.448 -3.724 1.00 0.00 C ATOM 425 C ILE A 31 12.108 -5.544 -3.096 1.00 0.00 C ATOM 426 O ILE A 31 12.174 -6.660 -3.611 1.00 0.00 O ATOM 427 CB ILE A 31 12.051 -3.319 -4.364 1.00 0.00 C ATOM 428 CG1 ILE A 31 11.254 -2.635 -5.478 1.00 0.00 C ATOM 429 CG2 ILE A 31 13.408 -3.827 -4.859 1.00 0.00 C ATOM 430 CD1 ILE A 31 11.513 -1.127 -5.491 1.00 0.00 C ATOM 0 H ILE A 31 10.047 -2.952 -2.872 1.00 0.00 H new ATOM 0 HA ILE A 31 10.684 -4.909 -4.538 1.00 0.00 H new ATOM 0 HB ILE A 31 12.248 -2.566 -3.601 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.529 -3.063 -6.442 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.190 -2.824 -5.337 1.00 0.00 H new ATOM 0 HG21 ILE A 31 13.962 -3.004 -5.310 1.00 0.00 H new ATOM 0 HG22 ILE A 31 13.975 -4.229 -4.019 1.00 0.00 H new ATOM 0 HG23 ILE A 31 13.255 -4.610 -5.601 1.00 0.00 H new ATOM 0 HD11 ILE A 31 10.935 -0.665 -6.292 1.00 0.00 H new ATOM 0 HD12 ILE A 31 11.215 -0.698 -4.534 1.00 0.00 H new ATOM 0 HD13 ILE A 31 12.574 -0.942 -5.656 1.00 0.00 H new ATOM 441 N ILE A 32 12.747 -5.188 -1.993 1.00 0.00 N ATOM 442 CA ILE A 32 13.605 -6.127 -1.289 1.00 0.00 C ATOM 443 C ILE A 32 12.746 -7.236 -0.678 1.00 0.00 C ATOM 444 O ILE A 32 12.666 -8.336 -1.221 1.00 0.00 O ATOM 445 CB ILE A 32 14.481 -5.394 -0.271 1.00 0.00 C ATOM 446 CG1 ILE A 32 15.360 -4.347 -0.956 1.00 0.00 C ATOM 447 CG2 ILE A 32 15.305 -6.383 0.556 1.00 0.00 C ATOM 448 CD1 ILE A 32 15.401 -3.050 -0.146 1.00 0.00 C ATOM 0 H ILE A 32 12.689 -4.262 -1.568 1.00 0.00 H new ATOM 0 HA ILE A 32 14.297 -6.605 -1.982 1.00 0.00 H new ATOM 0 HB ILE A 32 13.828 -4.862 0.421 1.00 0.00 H new ATOM 0 HG12 ILE A 32 16.371 -4.737 -1.075 1.00 0.00 H new ATOM 0 HG13 ILE A 32 14.977 -4.143 -1.956 1.00 0.00 H new ATOM 0 HG21 ILE A 32 15.919 -5.836 1.272 1.00 0.00 H new ATOM 0 HG22 ILE A 32 14.635 -7.056 1.092 1.00 0.00 H new ATOM 0 HG23 ILE A 32 15.949 -6.963 -0.106 1.00 0.00 H new ATOM 0 HD11 ILE A 32 16.033 -2.323 -0.656 1.00 0.00 H new ATOM 0 HD12 ILE A 32 14.392 -2.649 -0.049 1.00 0.00 H new ATOM 0 HD13 ILE A 32 15.807 -3.253 0.845 1.00 0.00 H new ATOM 459 N GLY A 33 12.126 -6.907 0.446 1.00 0.00 N ATOM 460 CA GLY A 33 11.276 -7.862 1.138 1.00 0.00 C ATOM 461 C GLY A 33 11.907 -9.256 1.144 1.00 0.00 C ATOM 462 O GLY A 33 12.725 -9.567 2.007 1.00 0.00 O ATOM 0 H GLY A 33 12.195 -5.994 0.895 1.00 0.00 H new ATOM 0 HA2 GLY A 33 11.110 -7.530 2.163 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.300 -7.903 0.654 1.00 0.00 H new ATOM 466 N LEU A 34 11.503 -10.056 0.169 1.00 0.00 N ATOM 467 CA LEU A 34 12.019 -11.410 0.050 1.00 0.00 C ATOM 468 C LEU A 34 13.548 -11.366 0.005 1.00 0.00 C ATOM 469 O LEU A 34 14.208 -12.362 0.295 1.00 0.00 O ATOM 470 CB LEU A 34 11.389 -12.119 -1.150 1.00 0.00 C ATOM 471 CG LEU A 34 12.274 -13.144 -1.864 1.00 0.00 C ATOM 472 CD1 LEU A 34 12.567 -14.341 -0.957 1.00 0.00 C ATOM 473 CD2 LEU A 34 11.653 -13.571 -3.196 1.00 0.00 C ATOM 0 H LEU A 34 10.825 -9.793 -0.546 1.00 0.00 H new ATOM 0 HA LEU A 34 11.742 -12.002 0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.482 -12.622 -0.815 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.085 -11.364 -1.875 1.00 0.00 H new ATOM 0 HG LEU A 34 13.230 -12.672 -2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 34 13.197 -15.054 -1.488 1.00 0.00 H new ATOM 0 HD12 LEU A 34 13.082 -14.000 -0.059 1.00 0.00 H new ATOM 0 HD13 LEU A 34 11.630 -14.823 -0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.301 -14.299 -3.683 1.00 0.00 H new ATOM 0 HD22 LEU A 34 10.676 -14.019 -3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 34 11.539 -12.699 -3.840 1.00 0.00 H new ATOM 484 N MET A 35 14.064 -10.203 -0.360 1.00 0.00 N ATOM 485 CA MET A 35 15.503 -10.016 -0.446 1.00 0.00 C ATOM 486 C MET A 35 16.068 -9.493 0.876 1.00 0.00 C ATOM 487 O MET A 35 17.283 -9.458 1.065 1.00 0.00 O ATOM 488 CB MET A 35 15.823 -9.025 -1.567 1.00 0.00 C ATOM 489 CG MET A 35 16.424 -9.742 -2.777 1.00 0.00 C ATOM 490 SD MET A 35 16.916 -8.549 -4.011 1.00 0.00 S ATOM 491 CE MET A 35 16.976 -9.602 -5.453 1.00 0.00 C ATOM 0 H MET A 35 13.512 -9.380 -0.600 1.00 0.00 H new ATOM 0 HA MET A 35 15.964 -10.980 -0.660 1.00 0.00 H new ATOM 0 HB2 MET A 35 14.915 -8.501 -1.864 1.00 0.00 H new ATOM 0 HB3 MET A 35 16.521 -8.271 -1.203 1.00 0.00 H new ATOM 0 HG2 MET A 35 17.285 -10.334 -2.468 1.00 0.00 H new ATOM 0 HG3 MET A 35 15.695 -10.434 -3.199 1.00 0.00 H new ATOM 0 HE1 MET A 35 17.270 -9.013 -6.322 1.00 0.00 H new ATOM 0 HE2 MET A 35 17.703 -10.398 -5.292 1.00 0.00 H new ATOM 0 HE3 MET A 35 15.992 -10.038 -5.626 1.00 0.00 H new ATOM 499 N VAL A 36 15.160 -9.096 1.755 1.00 0.00 N ATOM 500 CA VAL A 36 15.551 -8.576 3.054 1.00 0.00 C ATOM 501 C VAL A 36 16.637 -9.475 3.652 1.00 0.00 C ATOM 502 O VAL A 36 17.423 -9.031 4.488 1.00 0.00 O ATOM 503 CB VAL A 36 14.324 -8.442 3.957 1.00 0.00 C ATOM 504 CG1 VAL A 36 14.729 -8.046 5.378 1.00 0.00 C ATOM 505 CG2 VAL A 36 13.321 -7.443 3.374 1.00 0.00 C ATOM 0 H VAL A 36 14.153 -9.124 1.593 1.00 0.00 H new ATOM 0 HA VAL A 36 15.973 -7.576 2.953 1.00 0.00 H new ATOM 0 HB VAL A 36 13.837 -9.416 4.007 1.00 0.00 H new ATOM 0 HG11 VAL A 36 13.838 -7.958 5.999 1.00 0.00 H new ATOM 0 HG12 VAL A 36 15.387 -8.808 5.795 1.00 0.00 H new ATOM 0 HG13 VAL A 36 15.251 -7.089 5.354 1.00 0.00 H new ATOM 0 HG21 VAL A 36 12.458 -7.366 4.035 1.00 0.00 H new ATOM 0 HG22 VAL A 36 13.794 -6.466 3.280 1.00 0.00 H new ATOM 0 HG23 VAL A 36 12.996 -7.785 2.391 1.00 0.00 H new ATOM 515 N GLY A 37 16.647 -10.720 3.199 1.00 0.00 N ATOM 516 CA GLY A 37 17.623 -11.683 3.678 1.00 0.00 C ATOM 517 C GLY A 37 17.311 -13.086 3.152 1.00 0.00 C ATOM 518 O GLY A 37 17.505 -14.074 3.858 1.00 0.00 O ATOM 0 H GLY A 37 15.994 -11.084 2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 37 18.621 -11.384 3.358 1.00 0.00 H new ATOM 0 HA3 GLY A 37 17.626 -11.692 4.768 1.00 0.00 H new ATOM 522 N GLY A 38 16.836 -13.128 1.916 1.00 0.00 N ATOM 523 CA GLY A 38 16.496 -14.394 1.288 1.00 0.00 C ATOM 524 C GLY A 38 17.417 -14.680 0.099 1.00 0.00 C ATOM 525 O GLY A 38 18.607 -14.935 0.281 1.00 0.00 O ATOM 0 H GLY A 38 16.678 -12.306 1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.577 -15.200 2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 38 15.459 -14.371 0.952 1.00 0.00 H new ATOM 529 N VAL A 39 16.833 -14.629 -1.087 1.00 0.00 N ATOM 530 CA VAL A 39 17.586 -14.880 -2.305 1.00 0.00 C ATOM 531 C VAL A 39 18.667 -13.810 -2.460 1.00 0.00 C ATOM 532 O VAL A 39 19.578 -13.954 -3.273 1.00 0.00 O ATOM 533 CB VAL A 39 16.637 -14.948 -3.503 1.00 0.00 C ATOM 534 CG1 VAL A 39 17.401 -15.262 -4.790 1.00 0.00 C ATOM 535 CG2 VAL A 39 15.525 -15.972 -3.263 1.00 0.00 C ATOM 0 H VAL A 39 15.846 -14.417 -1.232 1.00 0.00 H new ATOM 0 HA VAL A 39 18.089 -15.846 -2.251 1.00 0.00 H new ATOM 0 HB VAL A 39 16.173 -13.969 -3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 39 16.703 -15.305 -5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 39 18.140 -14.482 -4.974 1.00 0.00 H new ATOM 0 HG13 VAL A 39 17.905 -16.223 -4.689 1.00 0.00 H new ATOM 0 HG21 VAL A 39 14.864 -16.001 -4.129 1.00 0.00 H new ATOM 0 HG22 VAL A 39 15.965 -16.957 -3.109 1.00 0.00 H new ATOM 0 HG23 VAL A 39 14.953 -15.688 -2.380 1.00 0.00 H new ATOM 545 N VAL A 40 18.533 -12.758 -1.666 1.00 0.00 N ATOM 546 CA VAL A 40 19.487 -11.663 -1.703 1.00 0.00 C ATOM 547 C VAL A 40 20.874 -12.214 -2.040 1.00 0.00 C ATOM 548 O VAL A 40 21.619 -11.604 -2.806 1.00 0.00 O ATOM 549 CB VAL A 40 19.454 -10.892 -0.381 1.00 0.00 C ATOM 550 CG1 VAL A 40 20.462 -11.469 0.614 1.00 0.00 C ATOM 551 CG2 VAL A 40 19.701 -9.400 -0.610 1.00 0.00 C ATOM 0 H VAL A 40 17.776 -12.641 -0.992 1.00 0.00 H new ATOM 0 HA VAL A 40 19.220 -10.951 -2.484 1.00 0.00 H new ATOM 0 HB VAL A 40 18.458 -11.004 0.048 1.00 0.00 H new ATOM 0 HG11 VAL A 40 20.419 -10.904 1.545 1.00 0.00 H new ATOM 0 HG12 VAL A 40 20.221 -12.513 0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 40 21.466 -11.402 0.195 1.00 0.00 H new ATOM 0 HG21 VAL A 40 19.672 -8.876 0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 40 20.678 -9.260 -1.072 1.00 0.00 H new ATOM 0 HG23 VAL A 40 18.929 -9.000 -1.267 1.00 0.00 H new ATOM 561 N ILE A 41 21.180 -13.359 -1.450 1.00 0.00 N ATOM 562 CA ILE A 41 22.465 -13.999 -1.677 1.00 0.00 C ATOM 563 C ILE A 41 22.756 -14.029 -3.179 1.00 0.00 C ATOM 564 O ILE A 41 21.858 -13.824 -3.993 1.00 0.00 O ATOM 565 CB ILE A 41 22.501 -15.379 -1.017 1.00 0.00 C ATOM 566 CG1 ILE A 41 23.718 -16.180 -1.485 1.00 0.00 C ATOM 567 CG2 ILE A 41 21.192 -16.134 -1.252 1.00 0.00 C ATOM 568 CD1 ILE A 41 23.789 -17.534 -0.777 1.00 0.00 C ATOM 0 H ILE A 41 20.560 -13.861 -0.814 1.00 0.00 H new ATOM 0 HA ILE A 41 23.264 -13.426 -1.207 1.00 0.00 H new ATOM 0 HB ILE A 41 22.603 -15.240 0.059 1.00 0.00 H new ATOM 0 HG12 ILE A 41 23.665 -16.332 -2.563 1.00 0.00 H new ATOM 0 HG13 ILE A 41 24.628 -15.614 -1.287 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.245 -17.111 -0.772 1.00 0.00 H new ATOM 0 HG22 ILE A 41 20.363 -15.566 -0.829 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.034 -16.263 -2.323 1.00 0.00 H new ATOM 0 HD11 ILE A 41 24.663 -18.083 -1.128 1.00 0.00 H new ATOM 0 HD12 ILE A 41 23.866 -17.378 0.299 1.00 0.00 H new ATOM 0 HD13 ILE A 41 22.888 -18.107 -0.997 1.00 0.00 H new ATOM 579 N ALA A 42 24.016 -14.286 -3.499 1.00 0.00 N ATOM 580 CA ALA A 42 24.437 -14.345 -4.890 1.00 0.00 C ATOM 581 C ALA A 42 23.385 -15.097 -5.705 1.00 0.00 C ATOM 582 O ALA A 42 23.340 -16.327 -5.683 1.00 0.00 O ATOM 583 CB ALA A 42 25.818 -14.996 -4.977 1.00 0.00 C ATOM 0 H ALA A 42 24.759 -14.456 -2.821 1.00 0.00 H new ATOM 0 HA ALA A 42 24.522 -13.342 -5.309 1.00 0.00 H new ATOM 0 HB1 ALA A 42 26.134 -15.041 -6.019 1.00 0.00 H new ATOM 0 HB2 ALA A 42 26.535 -14.407 -4.405 1.00 0.00 H new ATOM 0 HB3 ALA A 42 25.771 -16.006 -4.569 1.00 0.00 H new TER 589 ALA A 42