USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=7 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 Single : A 1 ASP N :NH3+ -127:sc= 0.787 (180deg=-0.0603) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.766 F(o=-1.4,f=-0.77) USER MOD Single : A 8 SER OG : rot 180:sc= -0.0652 USER MOD Single : A 10 TYR OH : rot -40:sc= 0.853 USER MOD Single : A 13 HIS : no HD1:sc= -0.531 X(o=-0.53,f=-0.25) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -0.535 F(o=-1.9,f=-0.54) USER MOD Single : A 15 GLN : amide:sc= -4.48! C(o=-4.5!,f=-12!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 154:sc= -4.05! (180deg=-4.27) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -20.053 -5.788 1.939 1.00 0.00 N ATOM 2 CA ASP A 1 -18.812 -5.807 1.185 1.00 0.00 C ATOM 3 C ASP A 1 -19.087 -6.327 -0.227 1.00 0.00 C ATOM 4 O ASP A 1 -19.722 -7.368 -0.398 1.00 0.00 O ATOM 5 CB ASP A 1 -17.784 -6.734 1.838 1.00 0.00 C ATOM 6 CG ASP A 1 -18.314 -8.116 2.223 1.00 0.00 C ATOM 7 OD1 ASP A 1 -19.198 -8.159 3.106 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.821 -9.099 1.628 1.00 0.00 O ATOM 0 H1 ASP A 1 -20.197 -4.842 2.346 1.00 0.00 H new ATOM 0 H2 ASP A 1 -20.847 -6.018 1.307 1.00 0.00 H new ATOM 0 H3 ASP A 1 -20.005 -6.491 2.704 1.00 0.00 H new ATOM 0 HA ASP A 1 -18.417 -4.791 1.160 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.945 -6.861 1.154 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -17.395 -6.248 2.733 1.00 0.00 H new ATOM 12 N ALA A 2 -18.595 -5.580 -1.206 1.00 0.00 N ATOM 13 CA ALA A 2 -18.780 -5.953 -2.597 1.00 0.00 C ATOM 14 C ALA A 2 -17.448 -5.817 -3.338 1.00 0.00 C ATOM 15 O ALA A 2 -16.401 -6.191 -2.812 1.00 0.00 O ATOM 16 CB ALA A 2 -19.881 -5.089 -3.216 1.00 0.00 C ATOM 0 H ALA A 2 -18.069 -4.718 -1.062 1.00 0.00 H new ATOM 0 HA ALA A 2 -19.098 -6.993 -2.676 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -20.020 -5.369 -4.260 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -20.813 -5.243 -2.672 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -19.596 -4.039 -3.157 1.00 0.00 H new ATOM 22 N GLU A 3 -17.531 -5.283 -4.548 1.00 0.00 N ATOM 23 CA GLU A 3 -16.345 -5.093 -5.366 1.00 0.00 C ATOM 24 C GLU A 3 -16.310 -3.671 -5.926 1.00 0.00 C ATOM 25 O GLU A 3 -15.271 -3.012 -5.892 1.00 0.00 O ATOM 26 CB GLU A 3 -16.286 -6.129 -6.491 1.00 0.00 C ATOM 27 CG GLU A 3 -14.837 -6.492 -6.824 1.00 0.00 C ATOM 28 CD GLU A 3 -14.093 -6.977 -5.579 1.00 0.00 C ATOM 29 OE1 GLU A 3 -14.676 -7.816 -4.860 1.00 0.00 O ATOM 30 OE2 GLU A 3 -12.957 -6.498 -5.375 1.00 0.00 O ATOM 0 H GLU A 3 -18.402 -4.976 -4.982 1.00 0.00 H new ATOM 0 HA GLU A 3 -15.465 -5.236 -4.738 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.831 -7.025 -6.194 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.780 -5.735 -7.379 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -14.820 -7.269 -7.588 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.327 -5.623 -7.241 1.00 0.00 H new ATOM 35 N PHE A 4 -17.457 -3.238 -6.430 1.00 0.00 N ATOM 36 CA PHE A 4 -17.569 -1.906 -6.999 1.00 0.00 C ATOM 37 C PHE A 4 -18.673 -1.105 -6.305 1.00 0.00 C ATOM 38 O PHE A 4 -18.465 0.046 -5.926 1.00 0.00 O ATOM 39 CB PHE A 4 -17.931 -2.077 -8.475 1.00 0.00 C ATOM 40 CG PHE A 4 -16.742 -1.942 -9.427 1.00 0.00 C ATOM 41 CD1 PHE A 4 -15.557 -2.539 -9.127 1.00 0.00 C ATOM 42 CD2 PHE A 4 -16.868 -1.224 -10.576 1.00 0.00 C ATOM 43 CE1 PHE A 4 -14.453 -2.413 -10.010 1.00 0.00 C ATOM 44 CE2 PHE A 4 -15.764 -1.098 -11.461 1.00 0.00 C ATOM 45 CZ PHE A 4 -14.580 -1.696 -11.158 1.00 0.00 C ATOM 0 H PHE A 4 -18.317 -3.786 -6.456 1.00 0.00 H new ATOM 0 HA PHE A 4 -16.630 -1.367 -6.871 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -18.386 -3.057 -8.616 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -18.683 -1.335 -8.742 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.456 -3.110 -8.216 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -17.808 -0.749 -10.815 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.512 -2.887 -9.770 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -15.864 -0.528 -12.373 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.740 -1.601 -11.830 1.00 0.00 H new ATOM 54 N ARG A 5 -19.823 -1.747 -6.160 1.00 0.00 N ATOM 55 CA ARG A 5 -20.959 -1.109 -5.518 1.00 0.00 C ATOM 56 C ARG A 5 -20.575 -0.618 -4.122 1.00 0.00 C ATOM 57 O ARG A 5 -21.247 0.242 -3.554 1.00 0.00 O ATOM 58 CB ARG A 5 -22.141 -2.075 -5.404 1.00 0.00 C ATOM 59 CG ARG A 5 -23.367 -1.531 -6.140 1.00 0.00 C ATOM 60 CD ARG A 5 -24.258 -0.720 -5.197 1.00 0.00 C ATOM 61 NE ARG A 5 -25.125 -1.628 -4.413 1.00 0.00 N ATOM 62 CZ ARG A 5 -26.269 -2.155 -4.874 1.00 0.00 C ATOM 63 NH1 ARG A 5 -26.689 -1.868 -6.113 1.00 0.00 N ATOM 64 NH2 ARG A 5 -26.992 -2.970 -4.092 1.00 0.00 N ATOM 0 H ARG A 5 -19.992 -2.702 -6.476 1.00 0.00 H new ATOM 0 HA ARG A 5 -21.255 -0.261 -6.136 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -21.864 -3.044 -5.818 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -22.384 -2.235 -4.354 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -23.047 -0.904 -6.973 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -23.937 -2.357 -6.564 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -23.642 -0.123 -4.525 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -24.871 -0.024 -5.771 1.00 0.00 H new ATOM 0 HE ARG A 5 -24.835 -1.867 -3.465 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -26.139 -1.248 -6.707 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -27.559 -2.269 -6.462 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -26.672 -3.188 -3.148 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -27.862 -3.372 -4.441 1.00 0.00 H new ATOM 75 N HIS A 6 -19.492 -1.184 -3.609 1.00 0.00 N ATOM 76 CA HIS A 6 -19.009 -0.813 -2.289 1.00 0.00 C ATOM 77 C HIS A 6 -17.811 0.129 -2.426 1.00 0.00 C ATOM 78 O HIS A 6 -17.920 1.322 -2.147 1.00 0.00 O ATOM 79 CB HIS A 6 -18.691 -2.058 -1.458 1.00 0.00 C ATOM 80 CG HIS A 6 -18.932 -1.886 0.023 1.00 0.00 C ATOM 81 ND1 HIS A 6 -18.193 -2.281 1.099 1.00 0.00 N flip ATOM 82 CD2 HIS A 6 -20.046 -1.240 0.531 1.00 0.00 C flip ATOM 83 CE1 HIS A 6 -18.819 -1.898 2.204 1.00 0.00 C flip ATOM 84 NE2 HIS A 6 -19.969 -1.252 1.855 1.00 0.00 N flip ATOM 0 H HIS A 6 -18.936 -1.896 -4.083 1.00 0.00 H new ATOM 0 HA HIS A 6 -19.790 -0.276 -1.750 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -19.297 -2.889 -1.820 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -17.648 -2.331 -1.617 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -20.842 -0.801 -0.052 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -18.475 -2.069 3.213 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -20.650 -0.849 2.499 1.00 0.00 H new ATOM 92 N ASP A 7 -16.696 -0.443 -2.857 1.00 0.00 N ATOM 93 CA ASP A 7 -15.479 0.332 -3.034 1.00 0.00 C ATOM 94 C ASP A 7 -15.837 1.722 -3.564 1.00 0.00 C ATOM 95 O ASP A 7 -15.118 2.689 -3.316 1.00 0.00 O ATOM 96 CB ASP A 7 -14.547 -0.334 -4.048 1.00 0.00 C ATOM 97 CG ASP A 7 -13.196 -0.784 -3.486 1.00 0.00 C ATOM 98 OD1 ASP A 7 -12.990 -0.580 -2.270 1.00 0.00 O ATOM 99 OD2 ASP A 7 -12.398 -1.321 -4.286 1.00 0.00 O ATOM 0 H ASP A 7 -16.610 -1.433 -3.089 1.00 0.00 H new ATOM 0 HA ASP A 7 -14.977 0.397 -2.069 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.055 -1.201 -4.471 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.369 0.362 -4.867 1.00 0.00 H new ATOM 103 N SER A 8 -16.948 1.778 -4.283 1.00 0.00 N ATOM 104 CA SER A 8 -17.410 3.034 -4.849 1.00 0.00 C ATOM 105 C SER A 8 -17.602 4.070 -3.739 1.00 0.00 C ATOM 106 O SER A 8 -17.794 3.712 -2.577 1.00 0.00 O ATOM 107 CB SER A 8 -18.714 2.841 -5.626 1.00 0.00 C ATOM 108 OG SER A 8 -19.300 4.085 -6.004 1.00 0.00 O ATOM 0 H SER A 8 -17.542 0.974 -4.487 1.00 0.00 H new ATOM 0 HA SER A 8 -16.653 3.394 -5.546 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.520 2.246 -6.518 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.420 2.278 -5.015 1.00 0.00 H new ATOM 0 HG SER A 8 -20.129 3.919 -6.499 1.00 0.00 H new ATOM 113 N GLY A 9 -17.545 5.333 -4.136 1.00 0.00 N ATOM 114 CA GLY A 9 -17.710 6.422 -3.188 1.00 0.00 C ATOM 115 C GLY A 9 -16.359 6.869 -2.626 1.00 0.00 C ATOM 116 O GLY A 9 -16.199 8.021 -2.226 1.00 0.00 O ATOM 0 H GLY A 9 -17.387 5.626 -5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.201 7.263 -3.677 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.360 6.104 -2.373 1.00 0.00 H new ATOM 120 N TYR A 10 -15.422 5.934 -2.613 1.00 0.00 N ATOM 121 CA TYR A 10 -14.089 6.216 -2.105 1.00 0.00 C ATOM 122 C TYR A 10 -13.018 5.582 -2.995 1.00 0.00 C ATOM 123 O TYR A 10 -12.016 6.220 -3.318 1.00 0.00 O ATOM 124 CB TYR A 10 -14.023 5.580 -0.716 1.00 0.00 C ATOM 125 CG TYR A 10 -15.182 4.629 -0.411 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.177 3.348 -0.925 1.00 0.00 C ATOM 127 CD2 TYR A 10 -16.232 5.051 0.378 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.267 2.452 -0.639 1.00 0.00 C ATOM 129 CE2 TYR A 10 -17.323 4.155 0.665 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.286 2.901 0.142 1.00 0.00 C ATOM 131 OH TYR A 10 -18.317 2.055 0.412 1.00 0.00 O ATOM 0 H TYR A 10 -15.558 4.980 -2.946 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.907 7.290 -2.081 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.084 5.034 -0.622 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.008 6.371 0.034 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.355 3.018 -1.542 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.236 6.053 0.781 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.275 1.447 -1.035 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.151 4.472 1.281 1.00 0.00 H new ATOM 0 HH TYR A 10 -18.541 1.545 -0.394 1.00 0.00 H new ATOM 140 N GLU A 11 -13.265 4.334 -3.366 1.00 0.00 N ATOM 141 CA GLU A 11 -12.334 3.608 -4.213 1.00 0.00 C ATOM 142 C GLU A 11 -11.884 4.483 -5.383 1.00 0.00 C ATOM 143 O GLU A 11 -10.750 4.960 -5.406 1.00 0.00 O ATOM 144 CB GLU A 11 -12.953 2.300 -4.711 1.00 0.00 C ATOM 145 CG GLU A 11 -11.932 1.476 -5.500 1.00 0.00 C ATOM 146 CD GLU A 11 -12.530 0.980 -6.817 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.776 0.941 -6.897 1.00 0.00 O ATOM 148 OE2 GLU A 11 -11.725 0.651 -7.716 1.00 0.00 O ATOM 0 H GLU A 11 -14.096 3.808 -3.096 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.456 3.354 -3.619 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.317 1.720 -3.863 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.815 2.518 -5.341 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.049 2.082 -5.703 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.605 0.626 -4.902 1.00 0.00 H new ATOM 153 N VAL A 12 -12.796 4.669 -6.326 1.00 0.00 N ATOM 154 CA VAL A 12 -12.507 5.480 -7.497 1.00 0.00 C ATOM 155 C VAL A 12 -11.875 6.801 -7.054 1.00 0.00 C ATOM 156 O VAL A 12 -11.128 7.419 -7.810 1.00 0.00 O ATOM 157 CB VAL A 12 -13.780 5.675 -8.324 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.823 6.477 -7.546 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.465 6.341 -9.665 1.00 0.00 C ATOM 0 H VAL A 12 -13.735 4.272 -6.303 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.788 4.976 -8.143 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.200 4.690 -8.528 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.717 6.601 -8.157 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.081 5.946 -6.629 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.416 7.457 -7.296 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.386 6.468 -10.233 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.010 7.316 -9.489 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.774 5.714 -10.229 1.00 0.00 H new ATOM 169 N HIS A 13 -12.196 7.194 -5.830 1.00 0.00 N ATOM 170 CA HIS A 13 -11.669 8.429 -5.278 1.00 0.00 C ATOM 171 C HIS A 13 -10.240 8.200 -4.782 1.00 0.00 C ATOM 172 O HIS A 13 -9.283 8.672 -5.396 1.00 0.00 O ATOM 173 CB HIS A 13 -12.593 8.975 -4.188 1.00 0.00 C ATOM 174 CG HIS A 13 -13.394 10.183 -4.612 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.564 10.568 -3.979 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.182 11.090 -5.609 1.00 0.00 C ATOM 177 CE1 HIS A 13 -15.026 11.655 -4.578 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.168 11.977 -5.587 1.00 0.00 N ATOM 0 H HIS A 13 -12.815 6.678 -5.205 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.630 9.191 -6.056 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.279 8.187 -3.879 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.994 9.236 -3.315 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.352 11.086 -6.300 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.925 12.192 -4.313 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.268 12.770 -6.221 1.00 0.00 H new ATOM 186 N HIS A 14 -10.138 7.477 -3.677 1.00 0.00 N ATOM 187 CA HIS A 14 -8.842 7.180 -3.093 1.00 0.00 C ATOM 188 C HIS A 14 -7.747 7.385 -4.141 1.00 0.00 C ATOM 189 O HIS A 14 -6.829 8.178 -3.940 1.00 0.00 O ATOM 190 CB HIS A 14 -8.829 5.775 -2.487 1.00 0.00 C ATOM 191 CG HIS A 14 -7.780 5.578 -1.418 1.00 0.00 C ATOM 192 ND1 HIS A 14 -6.700 6.339 -1.076 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -7.779 4.491 -0.560 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -6.075 5.748 -0.065 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -6.741 4.602 0.255 1.00 0.00 N flip ATOM 0 H HIS A 14 -10.933 7.088 -3.170 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.642 7.868 -2.272 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.810 5.564 -2.062 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.664 5.049 -3.283 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.502 3.689 -0.556 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.185 6.115 0.424 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.485 3.946 0.992 1.00 0.00 H new ATOM 203 N GLN A 15 -7.881 6.655 -5.239 1.00 0.00 N ATOM 204 CA GLN A 15 -6.915 6.747 -6.321 1.00 0.00 C ATOM 205 C GLN A 15 -6.529 8.207 -6.567 1.00 0.00 C ATOM 206 O GLN A 15 -5.514 8.486 -7.202 1.00 0.00 O ATOM 207 CB GLN A 15 -7.456 6.101 -7.597 1.00 0.00 C ATOM 208 CG GLN A 15 -6.427 6.171 -8.727 1.00 0.00 C ATOM 209 CD GLN A 15 -5.675 4.846 -8.869 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.615 4.641 -8.305 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.285 3.961 -9.653 1.00 0.00 N ATOM 0 H GLN A 15 -8.644 5.998 -5.403 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.019 6.199 -6.028 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.715 5.061 -7.400 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.373 6.605 -7.903 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.928 6.411 -9.665 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.719 6.975 -8.529 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.173 4.198 -10.095 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.865 3.045 -9.812 1.00 0.00 H new ATOM 218 N LYS A 16 -7.362 9.099 -6.052 1.00 0.00 N ATOM 219 CA LYS A 16 -7.122 10.525 -6.207 1.00 0.00 C ATOM 220 C LYS A 16 -5.622 10.768 -6.385 1.00 0.00 C ATOM 221 O LYS A 16 -5.209 11.476 -7.302 1.00 0.00 O ATOM 222 CB LYS A 16 -7.738 11.302 -5.042 1.00 0.00 C ATOM 223 CG LYS A 16 -7.782 12.801 -5.347 1.00 0.00 C ATOM 224 CD LYS A 16 -7.916 13.052 -6.850 1.00 0.00 C ATOM 225 CE LYS A 16 -9.262 12.547 -7.372 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.885 13.556 -8.259 1.00 0.00 N ATOM 0 H LYS A 16 -8.204 8.863 -5.527 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.615 10.900 -7.104 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.747 10.936 -4.849 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.157 11.128 -4.136 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.621 13.258 -4.822 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.875 13.278 -4.975 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.820 14.118 -7.054 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.105 12.551 -7.380 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.121 11.613 -7.916 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.926 12.331 -6.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.798 13.198 -8.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.037 14.438 -7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.258 13.742 -9.067 1.00 0.00 H new ATOM 236 N LEU A 17 -4.848 10.166 -5.494 1.00 0.00 N ATOM 237 CA LEU A 17 -3.403 10.310 -5.540 1.00 0.00 C ATOM 238 C LEU A 17 -2.756 8.922 -5.517 1.00 0.00 C ATOM 239 O LEU A 17 -1.687 8.723 -6.090 1.00 0.00 O ATOM 240 CB LEU A 17 -2.918 11.232 -4.420 1.00 0.00 C ATOM 241 CG LEU A 17 -2.139 12.472 -4.862 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.395 13.647 -3.915 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.647 12.161 -4.999 1.00 0.00 C ATOM 0 H LEU A 17 -5.194 9.578 -4.736 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.099 10.791 -6.470 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.784 11.558 -3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.287 10.652 -3.747 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.499 12.769 -5.847 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.829 14.516 -4.252 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.459 13.886 -3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.080 13.377 -2.907 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.116 13.059 -5.314 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.255 11.826 -4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.506 11.376 -5.742 1.00 0.00 H new ATOM 254 N VAL A 18 -3.433 8.001 -4.848 1.00 0.00 N ATOM 255 CA VAL A 18 -2.938 6.639 -4.741 1.00 0.00 C ATOM 256 C VAL A 18 -2.136 6.294 -5.999 1.00 0.00 C ATOM 257 O VAL A 18 -0.942 6.011 -5.918 1.00 0.00 O ATOM 258 CB VAL A 18 -4.102 5.677 -4.491 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.650 4.474 -3.661 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.274 6.398 -3.823 1.00 0.00 C ATOM 0 H VAL A 18 -4.320 8.171 -4.374 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.266 6.542 -3.889 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.445 5.306 -5.457 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.496 3.806 -3.498 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.863 3.940 -4.193 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.268 4.818 -2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.088 5.692 -3.656 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.950 6.811 -2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.620 7.205 -4.468 1.00 0.00 H new ATOM 270 N PHE A 19 -2.826 6.328 -7.130 1.00 0.00 N ATOM 271 CA PHE A 19 -2.193 6.022 -8.401 1.00 0.00 C ATOM 272 C PHE A 19 -0.804 6.655 -8.489 1.00 0.00 C ATOM 273 O PHE A 19 0.042 6.205 -9.261 1.00 0.00 O ATOM 274 CB PHE A 19 -3.081 6.614 -9.496 1.00 0.00 C ATOM 275 CG PHE A 19 -2.783 8.081 -9.814 1.00 0.00 C ATOM 276 CD1 PHE A 19 -2.730 8.996 -8.810 1.00 0.00 C ATOM 277 CD2 PHE A 19 -2.571 8.469 -11.101 1.00 0.00 C ATOM 278 CE1 PHE A 19 -2.452 10.358 -9.104 1.00 0.00 C ATOM 279 CE2 PHE A 19 -2.294 9.832 -11.394 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.241 10.746 -10.389 1.00 0.00 C ATOM 0 H PHE A 19 -3.817 6.563 -7.192 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.078 4.944 -8.509 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.961 6.024 -10.405 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.124 6.523 -9.192 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.899 8.688 -7.789 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.613 7.742 -11.899 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.408 11.085 -8.306 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.126 10.142 -12.415 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.031 11.782 -10.612 1.00 0.00 H new ATOM 289 N PHE A 20 -0.609 7.691 -7.686 1.00 0.00 N ATOM 290 CA PHE A 20 0.664 8.392 -7.664 1.00 0.00 C ATOM 291 C PHE A 20 1.535 7.909 -6.502 1.00 0.00 C ATOM 292 O PHE A 20 2.565 7.273 -6.718 1.00 0.00 O ATOM 293 CB PHE A 20 0.353 9.878 -7.468 1.00 0.00 C ATOM 294 CG PHE A 20 1.169 10.808 -8.369 1.00 0.00 C ATOM 295 CD1 PHE A 20 2.468 10.515 -8.650 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.597 11.927 -8.888 1.00 0.00 C ATOM 297 CE1 PHE A 20 3.225 11.378 -9.485 1.00 0.00 C ATOM 298 CE2 PHE A 20 1.354 12.790 -9.724 1.00 0.00 C ATOM 299 CZ PHE A 20 2.652 12.498 -10.004 1.00 0.00 C ATOM 0 H PHE A 20 -1.311 8.062 -7.046 1.00 0.00 H new ATOM 0 HA PHE A 20 1.206 8.208 -8.592 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.708 10.045 -7.656 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.538 10.143 -6.427 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.923 9.626 -8.238 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.434 12.160 -8.664 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.256 11.146 -9.708 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.899 13.678 -10.137 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.228 13.155 -10.638 1.00 0.00 H new ATOM 308 N ALA A 21 1.089 8.230 -5.296 1.00 0.00 N ATOM 309 CA ALA A 21 1.815 7.837 -4.101 1.00 0.00 C ATOM 310 C ALA A 21 1.919 6.312 -4.051 1.00 0.00 C ATOM 311 O ALA A 21 2.850 5.767 -3.461 1.00 0.00 O ATOM 312 CB ALA A 21 1.118 8.414 -2.867 1.00 0.00 C ATOM 0 H ALA A 21 0.234 8.758 -5.121 1.00 0.00 H new ATOM 0 HA ALA A 21 2.829 8.236 -4.120 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.663 8.119 -1.970 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.096 9.502 -2.937 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.098 8.033 -2.814 1.00 0.00 H new ATOM 318 N GLU A 22 0.949 5.664 -4.680 1.00 0.00 N ATOM 319 CA GLU A 22 0.918 4.211 -4.715 1.00 0.00 C ATOM 320 C GLU A 22 1.996 3.681 -5.664 1.00 0.00 C ATOM 321 O GLU A 22 2.626 2.661 -5.384 1.00 0.00 O ATOM 322 CB GLU A 22 -0.467 3.700 -5.118 1.00 0.00 C ATOM 323 CG GLU A 22 -0.672 2.254 -4.662 1.00 0.00 C ATOM 324 CD GLU A 22 0.385 1.332 -5.273 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.723 1.562 -6.455 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.831 0.419 -4.546 1.00 0.00 O ATOM 0 H GLU A 22 0.178 6.119 -5.170 1.00 0.00 H new ATOM 0 HA GLU A 22 1.128 3.838 -3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.235 4.336 -4.678 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.581 3.764 -6.200 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.621 2.201 -3.574 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.667 1.915 -4.951 1.00 0.00 H new ATOM 331 N ASP A 23 2.172 4.396 -6.764 1.00 0.00 N ATOM 332 CA ASP A 23 3.162 4.009 -7.756 1.00 0.00 C ATOM 333 C ASP A 23 4.561 4.324 -7.223 1.00 0.00 C ATOM 334 O ASP A 23 5.510 3.586 -7.484 1.00 0.00 O ATOM 335 CB ASP A 23 2.967 4.785 -9.060 1.00 0.00 C ATOM 336 CG ASP A 23 3.328 4.014 -10.332 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.499 3.172 -10.740 1.00 0.00 O ATOM 338 OD2 ASP A 23 4.426 4.284 -10.866 1.00 0.00 O ATOM 0 H ASP A 23 1.647 5.240 -6.991 1.00 0.00 H new ATOM 0 HA ASP A 23 3.046 2.943 -7.950 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.925 5.098 -9.126 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.570 5.692 -9.019 1.00 0.00 H new ATOM 342 N VAL A 24 4.646 5.421 -6.486 1.00 0.00 N ATOM 343 CA VAL A 24 5.912 5.844 -5.915 1.00 0.00 C ATOM 344 C VAL A 24 6.135 5.119 -4.585 1.00 0.00 C ATOM 345 O VAL A 24 5.289 5.174 -3.694 1.00 0.00 O ATOM 346 CB VAL A 24 5.943 7.367 -5.775 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.138 7.823 -4.557 1.00 0.00 C ATOM 348 CG2 VAL A 24 7.382 7.884 -5.707 1.00 0.00 C ATOM 0 H VAL A 24 3.857 6.031 -6.271 1.00 0.00 H new ATOM 0 HA VAL A 24 6.736 5.575 -6.576 1.00 0.00 H new ATOM 0 HB VAL A 24 5.476 7.793 -6.663 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.177 8.910 -4.481 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.102 7.504 -4.666 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.561 7.381 -3.655 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.374 8.969 -5.608 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.886 7.444 -4.846 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.912 7.607 -6.618 1.00 0.00 H new ATOM 358 N GLY A 25 7.277 4.454 -4.494 1.00 0.00 N ATOM 359 CA GLY A 25 7.621 3.718 -3.290 1.00 0.00 C ATOM 360 C GLY A 25 7.015 2.313 -3.313 1.00 0.00 C ATOM 361 O GLY A 25 7.667 1.345 -2.929 1.00 0.00 O ATOM 0 H GLY A 25 7.976 4.410 -5.235 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.705 3.649 -3.199 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.262 4.258 -2.414 1.00 0.00 H new ATOM 365 N SER A 26 5.772 2.248 -3.767 1.00 0.00 N ATOM 366 CA SER A 26 5.071 0.978 -3.846 1.00 0.00 C ATOM 367 C SER A 26 5.201 0.394 -5.254 1.00 0.00 C ATOM 368 O SER A 26 4.423 -0.474 -5.645 1.00 0.00 O ATOM 369 CB SER A 26 3.594 1.141 -3.475 1.00 0.00 C ATOM 370 OG SER A 26 3.269 0.457 -2.267 1.00 0.00 O ATOM 0 H SER A 26 5.233 3.054 -4.084 1.00 0.00 H new ATOM 0 HA SER A 26 5.526 0.292 -3.131 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.362 2.200 -3.366 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.972 0.761 -4.286 1.00 0.00 H new ATOM 0 HG SER A 26 2.319 0.586 -2.063 1.00 0.00 H new ATOM 375 N ASN A 27 6.193 0.891 -5.976 1.00 0.00 N ATOM 376 CA ASN A 27 6.437 0.430 -7.332 1.00 0.00 C ATOM 377 C ASN A 27 7.879 0.759 -7.726 1.00 0.00 C ATOM 378 O ASN A 27 8.650 -0.134 -8.074 1.00 0.00 O ATOM 379 CB ASN A 27 5.505 1.123 -8.327 1.00 0.00 C ATOM 380 CG ASN A 27 4.973 0.131 -9.363 1.00 0.00 C ATOM 381 OD1 ASN A 27 5.689 -0.346 -10.229 1.00 0.00 O ATOM 382 ND2 ASN A 27 3.681 -0.151 -9.229 1.00 0.00 N ATOM 0 H ASN A 27 6.838 1.609 -5.648 1.00 0.00 H new ATOM 0 HA ASN A 27 6.257 -0.645 -7.360 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.671 1.579 -7.793 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.039 1.929 -8.831 1.00 0.00 H new ATOM 0 HD21 ASN A 27 3.232 -0.802 -9.873 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.139 0.283 -8.482 1.00 0.00 H new ATOM 388 N LYS A 28 8.199 2.043 -7.661 1.00 0.00 N ATOM 389 CA LYS A 28 9.533 2.501 -8.008 1.00 0.00 C ATOM 390 C LYS A 28 10.568 1.611 -7.315 1.00 0.00 C ATOM 391 O LYS A 28 11.337 0.917 -7.978 1.00 0.00 O ATOM 392 CB LYS A 28 9.688 3.988 -7.687 1.00 0.00 C ATOM 393 CG LYS A 28 9.084 4.855 -8.794 1.00 0.00 C ATOM 394 CD LYS A 28 10.099 5.107 -9.909 1.00 0.00 C ATOM 395 CE LYS A 28 11.212 6.044 -9.436 1.00 0.00 C ATOM 396 NZ LYS A 28 12.521 5.612 -9.977 1.00 0.00 N ATOM 0 H LYS A 28 7.557 2.781 -7.373 1.00 0.00 H new ATOM 0 HA LYS A 28 9.701 2.411 -9.081 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.200 4.211 -6.738 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.744 4.229 -7.567 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.202 4.364 -9.205 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.754 5.806 -8.376 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.530 4.160 -10.234 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.595 5.542 -10.773 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.998 7.063 -9.757 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.248 6.054 -8.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.264 6.259 -9.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.731 4.647 -9.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.489 5.625 -11.016 1.00 0.00 H new ATOM 406 N GLY A 29 10.553 1.661 -5.991 1.00 0.00 N ATOM 407 CA GLY A 29 11.482 0.869 -5.203 1.00 0.00 C ATOM 408 C GLY A 29 11.477 -0.592 -5.655 1.00 0.00 C ATOM 409 O GLY A 29 12.511 -1.258 -5.631 1.00 0.00 O ATOM 0 H GLY A 29 9.913 2.237 -5.445 1.00 0.00 H new ATOM 0 HA2 GLY A 29 12.487 1.279 -5.298 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.212 0.928 -4.149 1.00 0.00 H new ATOM 413 N ALA A 30 10.299 -1.050 -6.057 1.00 0.00 N ATOM 414 CA ALA A 30 10.145 -2.420 -6.514 1.00 0.00 C ATOM 415 C ALA A 30 11.003 -2.638 -7.761 1.00 0.00 C ATOM 416 O ALA A 30 11.103 -3.755 -8.266 1.00 0.00 O ATOM 417 CB ALA A 30 8.665 -2.712 -6.767 1.00 0.00 C ATOM 0 H ALA A 30 9.443 -0.496 -6.075 1.00 0.00 H new ATOM 0 HA ALA A 30 10.489 -3.118 -5.751 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.550 -3.740 -7.110 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.104 -2.573 -5.843 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.285 -2.031 -7.529 1.00 0.00 H new ATOM 423 N ILE A 31 11.603 -1.551 -8.224 1.00 0.00 N ATOM 424 CA ILE A 31 12.451 -1.607 -9.404 1.00 0.00 C ATOM 425 C ILE A 31 13.895 -1.878 -8.976 1.00 0.00 C ATOM 426 O ILE A 31 14.688 -2.407 -9.754 1.00 0.00 O ATOM 427 CB ILE A 31 12.285 -0.340 -10.244 1.00 0.00 C ATOM 428 CG1 ILE A 31 10.807 -0.054 -10.518 1.00 0.00 C ATOM 429 CG2 ILE A 31 13.100 -0.429 -11.535 1.00 0.00 C ATOM 430 CD1 ILE A 31 10.625 1.329 -11.150 1.00 0.00 C ATOM 0 H ILE A 31 11.519 -0.626 -7.803 1.00 0.00 H new ATOM 0 HA ILE A 31 12.150 -2.431 -10.051 1.00 0.00 H new ATOM 0 HB ILE A 31 12.676 0.503 -9.673 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.402 -0.818 -11.182 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.243 -0.110 -9.587 1.00 0.00 H new ATOM 0 HG21 ILE A 31 12.965 0.484 -12.114 1.00 0.00 H new ATOM 0 HG22 ILE A 31 14.155 -0.551 -11.291 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.762 -1.284 -12.121 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.566 1.508 -11.335 1.00 0.00 H new ATOM 0 HD12 ILE A 31 11.009 2.092 -10.473 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.170 1.373 -12.093 1.00 0.00 H new ATOM 441 N ILE A 32 14.193 -1.502 -7.742 1.00 0.00 N ATOM 442 CA ILE A 32 15.528 -1.697 -7.201 1.00 0.00 C ATOM 443 C ILE A 32 15.632 -3.102 -6.605 1.00 0.00 C ATOM 444 O ILE A 32 14.692 -3.890 -6.698 1.00 0.00 O ATOM 445 CB ILE A 32 15.873 -0.583 -6.212 1.00 0.00 C ATOM 446 CG1 ILE A 32 15.169 0.723 -6.589 1.00 0.00 C ATOM 447 CG2 ILE A 32 17.389 -0.404 -6.094 1.00 0.00 C ATOM 448 CD1 ILE A 32 15.382 1.054 -8.067 1.00 0.00 C ATOM 0 H ILE A 32 13.533 -1.063 -7.100 1.00 0.00 H new ATOM 0 HA ILE A 32 16.273 -1.630 -7.993 1.00 0.00 H new ATOM 0 HB ILE A 32 15.506 -0.874 -5.228 1.00 0.00 H new ATOM 0 HG12 ILE A 32 14.102 0.638 -6.382 1.00 0.00 H new ATOM 0 HG13 ILE A 32 15.550 1.537 -5.972 1.00 0.00 H new ATOM 0 HG21 ILE A 32 17.607 0.394 -5.385 1.00 0.00 H new ATOM 0 HG22 ILE A 32 17.839 -1.333 -5.744 1.00 0.00 H new ATOM 0 HG23 ILE A 32 17.802 -0.145 -7.069 1.00 0.00 H new ATOM 0 HD11 ILE A 32 14.872 1.986 -8.308 1.00 0.00 H new ATOM 0 HD12 ILE A 32 16.448 1.162 -8.266 1.00 0.00 H new ATOM 0 HD13 ILE A 32 14.978 0.250 -8.682 1.00 0.00 H new ATOM 459 N GLY A 33 16.783 -3.374 -6.008 1.00 0.00 N ATOM 460 CA GLY A 33 17.023 -4.669 -5.398 1.00 0.00 C ATOM 461 C GLY A 33 16.838 -5.798 -6.416 1.00 0.00 C ATOM 462 O GLY A 33 17.811 -6.290 -6.985 1.00 0.00 O ATOM 0 H GLY A 33 17.560 -2.718 -5.934 1.00 0.00 H new ATOM 0 HA2 GLY A 33 18.034 -4.702 -4.993 1.00 0.00 H new ATOM 0 HA3 GLY A 33 16.339 -4.813 -4.561 1.00 0.00 H new ATOM 466 N LEU A 34 15.584 -6.174 -6.614 1.00 0.00 N ATOM 467 CA LEU A 34 15.258 -7.233 -7.552 1.00 0.00 C ATOM 468 C LEU A 34 16.183 -7.133 -8.768 1.00 0.00 C ATOM 469 O LEU A 34 16.525 -8.145 -9.377 1.00 0.00 O ATOM 470 CB LEU A 34 13.772 -7.198 -7.907 1.00 0.00 C ATOM 471 CG LEU A 34 12.948 -8.412 -7.467 1.00 0.00 C ATOM 472 CD1 LEU A 34 13.231 -9.620 -8.362 1.00 0.00 C ATOM 473 CD2 LEU A 34 13.182 -8.726 -5.989 1.00 0.00 C ATOM 0 H LEU A 34 14.780 -5.763 -6.140 1.00 0.00 H new ATOM 0 HA LEU A 34 15.429 -8.209 -7.098 1.00 0.00 H new ATOM 0 HB2 LEU A 34 13.333 -6.305 -7.462 1.00 0.00 H new ATOM 0 HB3 LEU A 34 13.679 -7.093 -8.988 1.00 0.00 H new ATOM 0 HG LEU A 34 11.892 -8.168 -7.581 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.633 -10.468 -8.028 1.00 0.00 H new ATOM 0 HD12 LEU A 34 12.973 -9.378 -9.393 1.00 0.00 H new ATOM 0 HD13 LEU A 34 14.289 -9.876 -8.304 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.585 -9.592 -5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 34 14.238 -8.943 -5.826 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.890 -7.868 -5.384 1.00 0.00 H new ATOM 484 N MET A 35 16.561 -5.903 -9.083 1.00 0.00 N ATOM 485 CA MET A 35 17.438 -5.657 -10.216 1.00 0.00 C ATOM 486 C MET A 35 18.907 -5.721 -9.794 1.00 0.00 C ATOM 487 O MET A 35 19.714 -6.387 -10.441 1.00 0.00 O ATOM 488 CB MET A 35 17.136 -4.278 -10.806 1.00 0.00 C ATOM 489 CG MET A 35 16.763 -4.385 -12.285 1.00 0.00 C ATOM 490 SD MET A 35 15.681 -3.041 -12.742 1.00 0.00 S ATOM 491 CE MET A 35 16.562 -1.672 -12.009 1.00 0.00 C ATOM 0 H MET A 35 16.276 -5.066 -8.574 1.00 0.00 H new ATOM 0 HA MET A 35 17.260 -6.429 -10.965 1.00 0.00 H new ATOM 0 HB2 MET A 35 16.319 -3.813 -10.254 1.00 0.00 H new ATOM 0 HB3 MET A 35 18.006 -3.631 -10.692 1.00 0.00 H new ATOM 0 HG2 MET A 35 17.664 -4.362 -12.898 1.00 0.00 H new ATOM 0 HG3 MET A 35 16.272 -5.339 -12.476 1.00 0.00 H new ATOM 0 HE1 MET A 35 16.324 -0.755 -12.549 1.00 0.00 H new ATOM 0 HE2 MET A 35 16.266 -1.566 -10.965 1.00 0.00 H new ATOM 0 HE3 MET A 35 17.635 -1.858 -12.065 1.00 0.00 H new ATOM 499 N VAL A 36 19.211 -5.020 -8.711 1.00 0.00 N ATOM 500 CA VAL A 36 20.568 -4.989 -8.195 1.00 0.00 C ATOM 501 C VAL A 36 21.479 -4.289 -9.208 1.00 0.00 C ATOM 502 O VAL A 36 22.598 -3.904 -8.878 1.00 0.00 O ATOM 503 CB VAL A 36 21.032 -6.406 -7.855 1.00 0.00 C ATOM 504 CG1 VAL A 36 22.539 -6.558 -8.074 1.00 0.00 C ATOM 505 CG2 VAL A 36 20.645 -6.782 -6.424 1.00 0.00 C ATOM 0 H VAL A 36 18.539 -4.469 -8.177 1.00 0.00 H new ATOM 0 HA VAL A 36 20.610 -4.416 -7.268 1.00 0.00 H new ATOM 0 HB VAL A 36 20.525 -7.095 -8.531 1.00 0.00 H new ATOM 0 HG11 VAL A 36 22.842 -7.575 -7.825 1.00 0.00 H new ATOM 0 HG12 VAL A 36 22.777 -6.354 -9.118 1.00 0.00 H new ATOM 0 HG13 VAL A 36 23.072 -5.854 -7.436 1.00 0.00 H new ATOM 0 HG21 VAL A 36 20.987 -7.794 -6.209 1.00 0.00 H new ATOM 0 HG22 VAL A 36 21.110 -6.086 -5.726 1.00 0.00 H new ATOM 0 HG23 VAL A 36 19.561 -6.734 -6.316 1.00 0.00 H new ATOM 515 N GLY A 37 20.961 -4.147 -10.419 1.00 0.00 N ATOM 516 CA GLY A 37 21.713 -3.500 -11.482 1.00 0.00 C ATOM 517 C GLY A 37 22.016 -4.482 -12.615 1.00 0.00 C ATOM 518 O GLY A 37 23.073 -4.409 -13.239 1.00 0.00 O ATOM 0 H GLY A 37 20.031 -4.468 -10.688 1.00 0.00 H new ATOM 0 HA2 GLY A 37 21.146 -2.654 -11.871 1.00 0.00 H new ATOM 0 HA3 GLY A 37 22.645 -3.102 -11.082 1.00 0.00 H new ATOM 522 N GLY A 38 21.068 -5.379 -12.847 1.00 0.00 N ATOM 523 CA GLY A 38 21.220 -6.375 -13.894 1.00 0.00 C ATOM 524 C GLY A 38 20.443 -5.973 -15.149 1.00 0.00 C ATOM 525 O GLY A 38 20.837 -5.047 -15.858 1.00 0.00 O ATOM 0 H GLY A 38 20.192 -5.436 -12.328 1.00 0.00 H new ATOM 0 HA2 GLY A 38 22.276 -6.494 -14.138 1.00 0.00 H new ATOM 0 HA3 GLY A 38 20.865 -7.341 -13.536 1.00 0.00 H new ATOM 529 N VAL A 39 19.354 -6.688 -15.387 1.00 0.00 N ATOM 530 CA VAL A 39 18.518 -6.418 -16.544 1.00 0.00 C ATOM 531 C VAL A 39 18.086 -4.951 -16.525 1.00 0.00 C ATOM 532 O VAL A 39 17.627 -4.421 -17.536 1.00 0.00 O ATOM 533 CB VAL A 39 17.336 -7.389 -16.575 1.00 0.00 C ATOM 534 CG1 VAL A 39 16.317 -6.979 -17.641 1.00 0.00 C ATOM 535 CG2 VAL A 39 17.813 -8.826 -16.798 1.00 0.00 C ATOM 0 H VAL A 39 19.031 -7.455 -14.798 1.00 0.00 H new ATOM 0 HA VAL A 39 19.078 -6.580 -17.465 1.00 0.00 H new ATOM 0 HB VAL A 39 16.842 -7.346 -15.604 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.487 -7.686 -17.642 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.942 -5.979 -17.421 1.00 0.00 H new ATOM 0 HG13 VAL A 39 16.795 -6.979 -18.621 1.00 0.00 H new ATOM 0 HG21 VAL A 39 16.953 -9.496 -16.816 1.00 0.00 H new ATOM 0 HG22 VAL A 39 18.343 -8.890 -17.748 1.00 0.00 H new ATOM 0 HG23 VAL A 39 18.483 -9.117 -15.989 1.00 0.00 H new ATOM 545 N VAL A 40 18.246 -4.336 -15.362 1.00 0.00 N ATOM 546 CA VAL A 40 17.877 -2.940 -15.196 1.00 0.00 C ATOM 547 C VAL A 40 16.481 -2.713 -15.781 1.00 0.00 C ATOM 548 O VAL A 40 15.812 -3.661 -16.186 1.00 0.00 O ATOM 549 CB VAL A 40 18.942 -2.039 -15.826 1.00 0.00 C ATOM 550 CG1 VAL A 40 18.458 -1.466 -17.159 1.00 0.00 C ATOM 551 CG2 VAL A 40 19.354 -0.921 -14.866 1.00 0.00 C ATOM 0 H VAL A 40 18.626 -4.779 -14.526 1.00 0.00 H new ATOM 0 HA VAL A 40 17.833 -2.680 -14.138 1.00 0.00 H new ATOM 0 HB VAL A 40 19.822 -2.651 -16.024 1.00 0.00 H new ATOM 0 HG11 VAL A 40 19.234 -0.830 -17.585 1.00 0.00 H new ATOM 0 HG12 VAL A 40 18.239 -2.282 -17.848 1.00 0.00 H new ATOM 0 HG13 VAL A 40 17.555 -0.877 -16.996 1.00 0.00 H new ATOM 0 HG21 VAL A 40 20.112 -0.296 -15.339 1.00 0.00 H new ATOM 0 HG22 VAL A 40 18.483 -0.313 -14.621 1.00 0.00 H new ATOM 0 HG23 VAL A 40 19.761 -1.357 -13.953 1.00 0.00 H new ATOM 561 N ILE A 41 16.084 -1.449 -15.804 1.00 0.00 N ATOM 562 CA ILE A 41 14.779 -1.085 -16.332 1.00 0.00 C ATOM 563 C ILE A 41 14.519 -1.867 -17.619 1.00 0.00 C ATOM 564 O ILE A 41 15.442 -2.432 -18.205 1.00 0.00 O ATOM 565 CB ILE A 41 14.673 0.431 -16.500 1.00 0.00 C ATOM 566 CG1 ILE A 41 15.157 1.158 -15.244 1.00 0.00 C ATOM 567 CG2 ILE A 41 13.252 0.842 -16.890 1.00 0.00 C ATOM 568 CD1 ILE A 41 14.660 0.456 -13.978 1.00 0.00 C ATOM 0 H ILE A 41 16.642 -0.665 -15.466 1.00 0.00 H new ATOM 0 HA ILE A 41 13.993 -1.359 -15.628 1.00 0.00 H new ATOM 0 HB ILE A 41 15.330 0.730 -17.317 1.00 0.00 H new ATOM 0 HG12 ILE A 41 16.246 1.197 -15.239 1.00 0.00 H new ATOM 0 HG13 ILE A 41 14.802 2.188 -15.256 1.00 0.00 H new ATOM 0 HG21 ILE A 41 13.205 1.925 -17.003 1.00 0.00 H new ATOM 0 HG22 ILE A 41 12.982 0.367 -17.833 1.00 0.00 H new ATOM 0 HG23 ILE A 41 12.556 0.528 -16.112 1.00 0.00 H new ATOM 0 HD11 ILE A 41 15.018 0.993 -13.100 1.00 0.00 H new ATOM 0 HD12 ILE A 41 13.570 0.441 -13.975 1.00 0.00 H new ATOM 0 HD13 ILE A 41 15.037 -0.566 -13.957 1.00 0.00 H new ATOM 579 N ALA A 42 13.256 -1.875 -18.024 1.00 0.00 N ATOM 580 CA ALA A 42 12.863 -2.578 -19.233 1.00 0.00 C ATOM 581 C ALA A 42 13.461 -3.987 -19.217 1.00 0.00 C ATOM 582 O ALA A 42 13.158 -4.784 -18.329 1.00 0.00 O ATOM 583 CB ALA A 42 13.302 -1.775 -20.458 1.00 0.00 C ATOM 0 H ALA A 42 12.493 -1.406 -17.536 1.00 0.00 H new ATOM 0 HA ALA A 42 11.779 -2.679 -19.281 1.00 0.00 H new ATOM 0 HB1 ALA A 42 13.007 -2.303 -21.364 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.828 -0.794 -20.439 1.00 0.00 H new ATOM 0 HB3 ALA A 42 14.385 -1.654 -20.445 1.00 0.00 H new TER 589 ALA A 42