USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= -0.0154 USER MOD Single : A 21 THR OG1 : rot 79:sc= 0.213 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -1.17 K(o=-1.2,f=-3.6!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.760 -10.387 1.253 1.00 0.00 N ATOM 2 CA MET A 1 -19.989 -9.810 0.109 1.00 0.00 C ATOM 3 C MET A 1 -20.597 -8.454 -0.276 1.00 0.00 C ATOM 4 O MET A 1 -21.374 -8.346 -1.208 1.00 0.00 O ATOM 5 CB MET A 1 -20.107 -10.834 -1.031 1.00 0.00 C ATOM 6 CG MET A 1 -18.940 -10.664 -2.009 1.00 0.00 C ATOM 7 SD MET A 1 -19.578 -10.174 -3.630 1.00 0.00 S ATOM 8 CE MET A 1 -18.620 -8.648 -3.806 1.00 0.00 C ATOM 0 H1 MET A 1 -20.352 -11.306 1.518 1.00 0.00 H new ATOM 0 H2 MET A 1 -20.712 -9.740 2.066 1.00 0.00 H new ATOM 0 H3 MET A 1 -21.753 -10.517 0.972 1.00 0.00 H new ATOM 0 HA MET A 1 -18.941 -9.631 0.350 1.00 0.00 H new ATOM 0 HB2 MET A 1 -20.107 -11.845 -0.624 1.00 0.00 H new ATOM 0 HB3 MET A 1 -21.054 -10.701 -1.555 1.00 0.00 H new ATOM 0 HG2 MET A 1 -18.246 -9.910 -1.636 1.00 0.00 H new ATOM 0 HG3 MET A 1 -18.383 -11.597 -2.093 1.00 0.00 H new ATOM 0 HE1 MET A 1 -18.863 -8.173 -4.757 1.00 0.00 H new ATOM 0 HE2 MET A 1 -18.863 -7.969 -2.989 1.00 0.00 H new ATOM 0 HE3 MET A 1 -17.556 -8.881 -3.779 1.00 0.00 H new ATOM 20 N ASP A 2 -20.245 -7.424 0.456 1.00 0.00 N ATOM 21 CA ASP A 2 -20.784 -6.054 0.181 1.00 0.00 C ATOM 22 C ASP A 2 -19.887 -4.984 0.825 1.00 0.00 C ATOM 23 O ASP A 2 -18.944 -5.303 1.526 1.00 0.00 O ATOM 24 CB ASP A 2 -22.190 -6.036 0.808 1.00 0.00 C ATOM 25 CG ASP A 2 -22.127 -6.424 2.292 1.00 0.00 C ATOM 26 OD1 ASP A 2 -21.967 -5.535 3.112 1.00 0.00 O ATOM 27 OD2 ASP A 2 -22.239 -7.606 2.582 1.00 0.00 O ATOM 0 H ASP A 2 -19.598 -7.475 1.243 1.00 0.00 H new ATOM 0 HA ASP A 2 -20.816 -5.835 -0.886 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -22.627 -5.043 0.705 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -22.841 -6.728 0.273 1.00 0.00 H new ATOM 32 N ARG A 3 -20.189 -3.723 0.588 1.00 0.00 N ATOM 33 CA ARG A 3 -19.391 -2.586 1.161 1.00 0.00 C ATOM 34 C ARG A 3 -17.923 -2.641 0.691 1.00 0.00 C ATOM 35 O ARG A 3 -17.023 -2.942 1.455 1.00 0.00 O ATOM 36 CB ARG A 3 -19.516 -2.718 2.689 1.00 0.00 C ATOM 37 CG ARG A 3 -20.007 -1.397 3.282 1.00 0.00 C ATOM 38 CD ARG A 3 -20.050 -1.510 4.809 1.00 0.00 C ATOM 39 NE ARG A 3 -20.770 -0.289 5.281 1.00 0.00 N ATOM 40 CZ ARG A 3 -20.179 0.881 5.268 1.00 0.00 C ATOM 41 NH1 ARG A 3 -19.084 1.071 5.964 1.00 0.00 N ATOM 42 NH2 ARG A 3 -20.687 1.855 4.556 1.00 0.00 N ATOM 0 H ARG A 3 -20.975 -3.430 0.007 1.00 0.00 H new ATOM 0 HA ARG A 3 -19.765 -1.619 0.823 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -20.210 -3.520 2.939 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -18.551 -2.985 3.121 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -19.345 -0.584 2.985 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -20.998 -1.158 2.896 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -20.569 -2.416 5.121 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -19.045 -1.559 5.227 1.00 0.00 H new ATOM 0 HE ARG A 3 -21.730 -0.366 5.616 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -18.692 0.308 6.516 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -18.625 1.982 5.953 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -21.538 1.701 4.015 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -20.232 2.768 4.542 1.00 0.00 H new ATOM 56 N GLU A 4 -17.693 -2.344 -0.568 1.00 0.00 N ATOM 57 CA GLU A 4 -16.300 -2.361 -1.131 1.00 0.00 C ATOM 58 C GLU A 4 -15.499 -1.153 -0.613 1.00 0.00 C ATOM 59 O GLU A 4 -14.353 -1.287 -0.219 1.00 0.00 O ATOM 60 CB GLU A 4 -16.476 -2.295 -2.654 1.00 0.00 C ATOM 61 CG GLU A 4 -15.411 -3.155 -3.340 1.00 0.00 C ATOM 62 CD GLU A 4 -14.067 -2.421 -3.344 1.00 0.00 C ATOM 63 OE1 GLU A 4 -13.980 -1.385 -3.984 1.00 0.00 O ATOM 64 OE2 GLU A 4 -13.150 -2.910 -2.707 1.00 0.00 O ATOM 0 H GLU A 4 -18.418 -2.088 -1.238 1.00 0.00 H new ATOM 0 HA GLU A 4 -15.747 -3.251 -0.833 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -17.471 -2.645 -2.929 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -16.396 -1.262 -2.994 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.312 -4.108 -2.821 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.716 -3.379 -4.362 1.00 0.00 H new ATOM 71 N MET A 5 -16.101 0.018 -0.605 1.00 0.00 N ATOM 72 CA MET A 5 -15.392 1.242 -0.105 1.00 0.00 C ATOM 73 C MET A 5 -15.021 1.065 1.377 1.00 0.00 C ATOM 74 O MET A 5 -14.023 1.591 1.835 1.00 0.00 O ATOM 75 CB MET A 5 -16.383 2.399 -0.280 1.00 0.00 C ATOM 76 CG MET A 5 -15.630 3.732 -0.306 1.00 0.00 C ATOM 77 SD MET A 5 -14.885 3.977 -1.939 1.00 0.00 S ATOM 78 CE MET A 5 -13.223 4.422 -1.377 1.00 0.00 C ATOM 0 H MET A 5 -17.056 0.177 -0.925 1.00 0.00 H new ATOM 0 HA MET A 5 -14.466 1.428 -0.650 1.00 0.00 H new ATOM 0 HB2 MET A 5 -16.945 2.271 -1.205 1.00 0.00 H new ATOM 0 HB3 MET A 5 -17.106 2.396 0.535 1.00 0.00 H new ATOM 0 HG2 MET A 5 -16.312 4.551 -0.080 1.00 0.00 H new ATOM 0 HG3 MET A 5 -14.857 3.740 0.462 1.00 0.00 H new ATOM 0 HE1 MET A 5 -12.587 4.618 -2.240 1.00 0.00 H new ATOM 0 HE2 MET A 5 -13.276 5.316 -0.755 1.00 0.00 H new ATOM 0 HE3 MET A 5 -12.803 3.601 -0.797 1.00 0.00 H new ATOM 88 N ALA A 6 -15.816 0.322 2.122 1.00 0.00 N ATOM 89 CA ALA A 6 -15.527 0.089 3.574 1.00 0.00 C ATOM 90 C ALA A 6 -14.212 -0.690 3.743 1.00 0.00 C ATOM 91 O ALA A 6 -13.500 -0.485 4.705 1.00 0.00 O ATOM 92 CB ALA A 6 -16.707 -0.729 4.107 1.00 0.00 C ATOM 0 H ALA A 6 -16.660 -0.136 1.778 1.00 0.00 H new ATOM 0 HA ALA A 6 -15.412 1.028 4.116 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -16.558 -0.934 5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -17.630 -0.166 3.973 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -16.774 -1.670 3.561 1.00 0.00 H new ATOM 98 N ALA A 7 -13.888 -1.571 2.818 1.00 0.00 N ATOM 99 CA ALA A 7 -12.614 -2.355 2.924 1.00 0.00 C ATOM 100 C ALA A 7 -11.407 -1.485 2.529 1.00 0.00 C ATOM 101 O ALA A 7 -10.300 -1.730 2.975 1.00 0.00 O ATOM 102 CB ALA A 7 -12.768 -3.530 1.956 1.00 0.00 C ATOM 0 H ALA A 7 -14.453 -1.779 1.995 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.437 -2.695 3.944 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.869 -4.145 1.984 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.629 -4.132 2.248 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.917 -3.151 0.945 1.00 0.00 H new ATOM 108 N SER A 8 -11.609 -0.480 1.702 1.00 0.00 N ATOM 109 CA SER A 8 -10.478 0.409 1.276 1.00 0.00 C ATOM 110 C SER A 8 -9.932 1.217 2.468 1.00 0.00 C ATOM 111 O SER A 8 -10.547 1.287 3.517 1.00 0.00 O ATOM 112 CB SER A 8 -11.071 1.341 0.214 1.00 0.00 C ATOM 113 OG SER A 8 -10.046 2.183 -0.304 1.00 0.00 O ATOM 0 H SER A 8 -12.516 -0.238 1.303 1.00 0.00 H new ATOM 0 HA SER A 8 -9.639 -0.168 0.887 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.517 0.756 -0.590 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.868 1.945 0.649 1.00 0.00 H new ATOM 0 HG SER A 8 -10.424 2.778 -0.985 1.00 0.00 H new ATOM 119 N ALA A 9 -8.777 1.825 2.293 1.00 0.00 N ATOM 120 CA ALA A 9 -8.124 2.649 3.370 1.00 0.00 C ATOM 121 C ALA A 9 -7.905 1.838 4.663 1.00 0.00 C ATOM 122 O ALA A 9 -7.897 2.390 5.749 1.00 0.00 O ATOM 123 CB ALA A 9 -9.063 3.838 3.610 1.00 0.00 C ATOM 0 H ALA A 9 -8.245 1.783 1.424 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.131 2.977 3.063 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.646 4.480 4.385 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.172 4.407 2.687 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.039 3.472 3.928 1.00 0.00 H new ATOM 129 N GLY A 10 -7.722 0.540 4.556 1.00 0.00 N ATOM 130 CA GLY A 10 -7.499 -0.305 5.771 1.00 0.00 C ATOM 131 C GLY A 10 -6.994 -1.691 5.354 1.00 0.00 C ATOM 132 O GLY A 10 -7.590 -2.696 5.690 1.00 0.00 O ATOM 0 H GLY A 10 -7.718 0.030 3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.774 0.173 6.430 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.427 -0.400 6.334 1.00 0.00 H new ATOM 136 N GLY A 11 -5.905 -1.746 4.624 1.00 0.00 N ATOM 137 CA GLY A 11 -5.346 -3.059 4.174 1.00 0.00 C ATOM 138 C GLY A 11 -4.355 -2.821 3.032 1.00 0.00 C ATOM 139 O GLY A 11 -3.184 -3.133 3.153 1.00 0.00 O ATOM 0 H GLY A 11 -5.376 -0.929 4.319 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.848 -3.559 5.005 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.150 -3.715 3.842 1.00 0.00 H new ATOM 143 N ALA A 12 -4.820 -2.264 1.933 1.00 0.00 N ATOM 144 CA ALA A 12 -3.911 -1.990 0.768 1.00 0.00 C ATOM 145 C ALA A 12 -2.806 -1.008 1.186 1.00 0.00 C ATOM 146 O ALA A 12 -1.653 -1.187 0.838 1.00 0.00 O ATOM 147 CB ALA A 12 -4.796 -1.376 -0.319 1.00 0.00 C ATOM 0 H ALA A 12 -5.792 -1.987 1.793 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.421 -2.896 0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.191 -1.153 -1.198 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.582 -2.081 -0.589 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.246 -0.456 0.055 1.00 0.00 H new ATOM 153 N VAL A 13 -3.155 0.016 1.939 1.00 0.00 N ATOM 154 CA VAL A 13 -2.136 1.018 2.404 1.00 0.00 C ATOM 155 C VAL A 13 -1.064 0.296 3.239 1.00 0.00 C ATOM 156 O VAL A 13 0.114 0.582 3.123 1.00 0.00 O ATOM 157 CB VAL A 13 -2.901 2.046 3.259 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.947 3.149 3.728 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.026 2.688 2.435 1.00 0.00 C ATOM 0 H VAL A 13 -4.108 0.200 2.252 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.632 1.512 1.573 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.325 1.530 4.120 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.495 3.872 4.332 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.148 2.709 4.325 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.518 3.652 2.861 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.559 3.413 3.050 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.600 3.192 1.568 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.719 1.916 2.101 1.00 0.00 H new ATOM 169 N PHE A 14 -1.473 -0.644 4.065 1.00 0.00 N ATOM 170 CA PHE A 14 -0.502 -1.410 4.909 1.00 0.00 C ATOM 171 C PHE A 14 0.408 -2.265 4.012 1.00 0.00 C ATOM 172 O PHE A 14 1.591 -2.378 4.271 1.00 0.00 O ATOM 173 CB PHE A 14 -1.356 -2.299 5.823 1.00 0.00 C ATOM 174 CG PHE A 14 -0.542 -2.740 7.018 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.457 -1.918 8.150 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.125 -3.971 6.996 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.297 -2.328 9.257 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.878 -4.379 8.103 1.00 0.00 C ATOM 179 CZ PHE A 14 0.963 -3.558 9.233 1.00 0.00 C ATOM 0 H PHE A 14 -2.449 -0.913 4.189 1.00 0.00 H new ATOM 0 HA PHE A 14 0.144 -0.752 5.490 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.239 -1.753 6.155 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.709 -3.170 5.271 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.972 -0.969 8.169 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.058 -4.606 6.125 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.364 -1.695 10.129 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.394 -5.328 8.085 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.543 -3.874 10.087 1.00 0.00 H new ATOM 189 N VAL A 15 -0.132 -2.856 2.964 1.00 0.00 N ATOM 190 CA VAL A 15 0.701 -3.698 2.039 1.00 0.00 C ATOM 191 C VAL A 15 1.812 -2.825 1.425 1.00 0.00 C ATOM 192 O VAL A 15 2.959 -3.231 1.359 1.00 0.00 O ATOM 193 CB VAL A 15 -0.260 -4.225 0.958 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.509 -5.051 -0.079 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.331 -5.119 1.600 1.00 0.00 C ATOM 0 H VAL A 15 -1.118 -2.790 2.710 1.00 0.00 H new ATOM 0 HA VAL A 15 1.185 -4.529 2.553 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.730 -3.371 0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.183 -5.418 -0.838 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.268 -4.427 -0.551 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.989 -5.897 0.413 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.007 -5.488 0.829 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.851 -5.963 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.896 -4.542 2.332 1.00 0.00 H new ATOM 205 N GLY A 16 1.473 -1.629 0.990 1.00 0.00 N ATOM 206 CA GLY A 16 2.493 -0.710 0.392 1.00 0.00 C ATOM 207 C GLY A 16 3.517 -0.323 1.469 1.00 0.00 C ATOM 208 O GLY A 16 4.697 -0.210 1.192 1.00 0.00 O ATOM 0 H GLY A 16 0.526 -1.251 1.026 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.994 -1.198 -0.444 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.008 0.183 -0.003 1.00 0.00 H new ATOM 212 N LEU A 17 3.063 -0.129 2.692 1.00 0.00 N ATOM 213 CA LEU A 17 3.984 0.241 3.816 1.00 0.00 C ATOM 214 C LEU A 17 4.985 -0.898 4.073 1.00 0.00 C ATOM 215 O LEU A 17 6.166 -0.658 4.258 1.00 0.00 O ATOM 216 CB LEU A 17 3.071 0.456 5.030 1.00 0.00 C ATOM 217 CG LEU A 17 3.828 1.194 6.139 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.852 2.694 5.838 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.123 0.956 7.477 1.00 0.00 C ATOM 0 H LEU A 17 2.082 -0.213 2.958 1.00 0.00 H new ATOM 0 HA LEU A 17 4.572 1.132 3.596 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.192 1.030 4.736 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.715 -0.505 5.401 1.00 0.00 H new ATOM 0 HG LEU A 17 4.851 0.820 6.190 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.391 3.215 6.629 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.351 2.866 4.884 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.831 3.071 5.786 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.659 1.480 8.269 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.101 1.331 7.421 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.107 -0.112 7.695 1.00 0.00 H new ATOM 231 N VAL A 18 4.516 -2.130 4.075 1.00 0.00 N ATOM 232 CA VAL A 18 5.423 -3.304 4.306 1.00 0.00 C ATOM 233 C VAL A 18 6.501 -3.335 3.207 1.00 0.00 C ATOM 234 O VAL A 18 7.662 -3.589 3.478 1.00 0.00 O ATOM 235 CB VAL A 18 4.512 -4.545 4.244 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.343 -5.829 4.113 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.673 -4.629 5.524 1.00 0.00 C ATOM 0 H VAL A 18 3.536 -2.372 3.925 1.00 0.00 H new ATOM 0 HA VAL A 18 5.945 -3.258 5.262 1.00 0.00 H new ATOM 0 HB VAL A 18 3.866 -4.450 3.371 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.677 -6.691 4.071 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.938 -5.786 3.201 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.005 -5.923 4.974 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.029 -5.507 5.480 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.334 -4.707 6.388 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.059 -3.733 5.616 1.00 0.00 H new ATOM 247 N LEU A 19 6.117 -3.066 1.977 1.00 0.00 N ATOM 248 CA LEU A 19 7.100 -3.064 0.847 1.00 0.00 C ATOM 249 C LEU A 19 8.095 -1.905 1.015 1.00 0.00 C ATOM 250 O LEU A 19 9.278 -2.078 0.795 1.00 0.00 O ATOM 251 CB LEU A 19 6.270 -2.889 -0.430 1.00 0.00 C ATOM 252 CG LEU A 19 7.063 -3.401 -1.640 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.106 -4.021 -2.660 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.812 -2.238 -2.297 1.00 0.00 C ATOM 0 H LEU A 19 5.158 -2.847 1.709 1.00 0.00 H new ATOM 0 HA LEU A 19 7.684 -3.984 0.814 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.331 -3.435 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.016 -1.838 -0.568 1.00 0.00 H new ATOM 0 HG LEU A 19 7.777 -4.153 -1.304 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.673 -4.383 -3.518 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.573 -4.853 -2.200 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.389 -3.269 -2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.374 -2.606 -3.156 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.097 -1.485 -2.627 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.499 -1.795 -1.577 1.00 0.00 H new ATOM 266 N LEU A 20 7.626 -0.736 1.405 1.00 0.00 N ATOM 267 CA LEU A 20 8.545 0.436 1.596 1.00 0.00 C ATOM 268 C LEU A 20 9.575 0.137 2.698 1.00 0.00 C ATOM 269 O LEU A 20 10.716 0.550 2.603 1.00 0.00 O ATOM 270 CB LEU A 20 7.648 1.616 1.990 1.00 0.00 C ATOM 271 CG LEU A 20 8.303 2.931 1.553 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.079 3.152 0.054 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.682 4.093 2.333 1.00 0.00 C ATOM 0 H LEU A 20 6.643 -0.545 1.599 1.00 0.00 H new ATOM 0 HA LEU A 20 9.109 0.656 0.690 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.669 1.513 1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.487 1.619 3.068 1.00 0.00 H new ATOM 0 HG LEU A 20 9.373 2.882 1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.547 4.088 -0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.521 2.327 -0.505 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.009 3.198 -0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.147 5.029 2.023 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.612 4.136 2.132 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.845 3.943 3.400 1.00 0.00 H new ATOM 285 N THR A 21 9.186 -0.583 3.728 1.00 0.00 N ATOM 286 CA THR A 21 10.147 -0.922 4.827 1.00 0.00 C ATOM 287 C THR A 21 11.241 -1.845 4.263 1.00 0.00 C ATOM 288 O THR A 21 12.396 -1.742 4.633 1.00 0.00 O ATOM 289 CB THR A 21 9.311 -1.633 5.904 1.00 0.00 C ATOM 290 OG1 THR A 21 8.374 -0.716 6.453 1.00 0.00 O ATOM 291 CG2 THR A 21 10.215 -2.152 7.027 1.00 0.00 C ATOM 0 H THR A 21 8.243 -0.950 3.853 1.00 0.00 H new ATOM 0 HA THR A 21 10.643 -0.046 5.245 1.00 0.00 H new ATOM 0 HB THR A 21 8.792 -2.475 5.446 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.611 -0.624 5.845 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.608 -2.653 7.781 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.937 -2.857 6.616 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.744 -1.316 7.484 1.00 0.00 H new ATOM 299 N LEU A 22 10.875 -2.735 3.365 1.00 0.00 N ATOM 300 CA LEU A 22 11.872 -3.671 2.755 1.00 0.00 C ATOM 301 C LEU A 22 12.653 -2.962 1.637 1.00 0.00 C ATOM 302 O LEU A 22 13.866 -3.016 1.607 1.00 0.00 O ATOM 303 CB LEU A 22 11.055 -4.837 2.180 1.00 0.00 C ATOM 304 CG LEU A 22 11.041 -6.006 3.170 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.917 -5.810 4.190 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.810 -7.315 2.408 1.00 0.00 C ATOM 0 H LEU A 22 9.919 -2.851 3.028 1.00 0.00 H new ATOM 0 HA LEU A 22 12.601 -4.016 3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.035 -4.511 1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.483 -5.159 1.231 1.00 0.00 H new ATOM 0 HG LEU A 22 11.998 -6.046 3.691 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.912 -6.645 4.891 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.078 -4.880 4.734 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.959 -5.766 3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.800 -8.148 3.111 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.854 -7.268 1.886 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.612 -7.461 1.684 1.00 0.00 H new ATOM 318 N SER A 23 11.969 -2.303 0.726 1.00 0.00 N ATOM 319 CA SER A 23 12.665 -1.590 -0.393 1.00 0.00 C ATOM 320 C SER A 23 11.763 -0.478 -0.962 1.00 0.00 C ATOM 321 O SER A 23 10.728 -0.768 -1.536 1.00 0.00 O ATOM 322 CB SER A 23 12.938 -2.668 -1.447 1.00 0.00 C ATOM 323 OG SER A 23 14.178 -2.394 -2.086 1.00 0.00 O ATOM 0 H SER A 23 10.952 -2.230 0.712 1.00 0.00 H new ATOM 0 HA SER A 23 13.585 -1.107 -0.065 1.00 0.00 H new ATOM 0 HB2 SER A 23 12.966 -3.652 -0.979 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.133 -2.687 -2.182 1.00 0.00 H new ATOM 0 HG SER A 23 14.358 -3.082 -2.760 1.00 0.00 H new ATOM 329 N PRO A 24 12.176 0.762 -0.789 1.00 0.00 N ATOM 330 CA PRO A 24 11.382 1.922 -1.296 1.00 0.00 C ATOM 331 C PRO A 24 11.599 2.203 -2.803 1.00 0.00 C ATOM 332 O PRO A 24 11.405 3.322 -3.240 1.00 0.00 O ATOM 333 CB PRO A 24 11.889 3.088 -0.449 1.00 0.00 C ATOM 334 CG PRO A 24 13.268 2.708 -0.013 1.00 0.00 C ATOM 335 CD PRO A 24 13.401 1.211 -0.111 1.00 0.00 C ATOM 0 HA PRO A 24 10.310 1.742 -1.211 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.903 4.013 -1.026 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.240 3.258 0.410 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.013 3.197 -0.641 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.447 3.039 1.010 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.290 0.930 -0.676 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.494 0.758 0.876 1.00 0.00 H new ATOM 343 N HIS A 25 11.983 1.215 -3.593 1.00 0.00 N ATOM 344 CA HIS A 25 12.205 1.410 -5.068 1.00 0.00 C ATOM 345 C HIS A 25 13.206 2.547 -5.334 1.00 0.00 C ATOM 346 O HIS A 25 12.844 3.617 -5.796 1.00 0.00 O ATOM 347 CB HIS A 25 10.824 1.721 -5.671 1.00 0.00 C ATOM 348 CG HIS A 25 9.953 0.493 -5.622 1.00 0.00 C ATOM 349 ND1 HIS A 25 9.810 -0.357 -6.706 1.00 0.00 N ATOM 350 CD2 HIS A 25 9.174 -0.039 -4.624 1.00 0.00 C ATOM 351 CE1 HIS A 25 8.975 -1.346 -6.341 1.00 0.00 C ATOM 352 NE2 HIS A 25 8.557 -1.200 -5.081 1.00 0.00 N ATOM 0 H HIS A 25 12.154 0.264 -3.267 1.00 0.00 H new ATOM 0 HA HIS A 25 12.638 0.519 -5.524 1.00 0.00 H new ATOM 0 HB2 HIS A 25 10.352 2.534 -5.120 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.935 2.057 -6.702 1.00 0.00 H new ATOM 0 HD1 HIS A 25 10.257 -0.252 -7.617 1.00 0.00 H new ATOM 0 HD2 HIS A 25 9.058 0.380 -3.635 1.00 0.00 H new ATOM 0 HE1 HIS A 25 8.679 -2.159 -6.988 1.00 0.00 H new ATOM 360 N TYR A 26 14.465 2.312 -5.042 1.00 0.00 N ATOM 361 CA TYR A 26 15.515 3.362 -5.269 1.00 0.00 C ATOM 362 C TYR A 26 15.703 3.617 -6.772 1.00 0.00 C ATOM 363 O TYR A 26 15.412 2.765 -7.594 1.00 0.00 O ATOM 364 CB TYR A 26 16.813 2.810 -4.665 1.00 0.00 C ATOM 365 CG TYR A 26 16.734 2.816 -3.155 1.00 0.00 C ATOM 366 CD1 TYR A 26 16.669 4.029 -2.457 1.00 0.00 C ATOM 367 CD2 TYR A 26 16.726 1.604 -2.453 1.00 0.00 C ATOM 368 CE1 TYR A 26 16.596 4.029 -1.059 1.00 0.00 C ATOM 369 CE2 TYR A 26 16.653 1.606 -1.057 1.00 0.00 C ATOM 370 CZ TYR A 26 16.589 2.817 -0.361 1.00 0.00 C ATOM 371 OH TYR A 26 16.514 2.816 1.014 1.00 0.00 O ATOM 0 H TYR A 26 14.813 1.435 -4.655 1.00 0.00 H new ATOM 0 HA TYR A 26 15.230 4.308 -4.809 1.00 0.00 H new ATOM 0 HB2 TYR A 26 16.986 1.795 -5.023 1.00 0.00 H new ATOM 0 HB3 TYR A 26 17.660 3.412 -4.994 1.00 0.00 H new ATOM 0 HD1 TYR A 26 16.675 4.964 -2.997 1.00 0.00 H new ATOM 0 HD2 TYR A 26 16.776 0.668 -2.990 1.00 0.00 H new ATOM 0 HE1 TYR A 26 16.545 4.964 -0.520 1.00 0.00 H new ATOM 0 HE2 TYR A 26 16.646 0.671 -0.516 1.00 0.00 H new ATOM 0 HH TYR A 26 16.519 1.892 1.341 1.00 0.00 H new ATOM 381 N LYS A 27 16.189 4.784 -7.129 1.00 0.00 N ATOM 382 CA LYS A 27 16.406 5.117 -8.573 1.00 0.00 C ATOM 383 C LYS A 27 17.724 5.887 -8.749 1.00 0.00 C ATOM 384 O LYS A 27 18.541 5.438 -9.535 1.00 0.00 O ATOM 385 CB LYS A 27 15.205 5.982 -8.978 1.00 0.00 C ATOM 386 CG LYS A 27 14.099 5.094 -9.556 1.00 0.00 C ATOM 387 CD LYS A 27 12.930 5.966 -10.027 1.00 0.00 C ATOM 388 CE LYS A 27 12.299 5.361 -11.288 1.00 0.00 C ATOM 389 NZ LYS A 27 12.822 6.166 -12.433 1.00 0.00 N ATOM 390 OXT LYS A 27 17.897 6.906 -8.096 1.00 0.00 O ATOM 0 H LYS A 27 16.446 5.524 -6.476 1.00 0.00 H new ATOM 0 HA LYS A 27 16.480 4.224 -9.194 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.830 6.529 -8.113 1.00 0.00 H new ATOM 0 HB3 LYS A 27 15.511 6.724 -9.716 1.00 0.00 H new ATOM 0 HG2 LYS A 27 14.488 4.509 -10.389 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.756 4.386 -8.802 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.182 6.044 -9.238 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.280 6.977 -10.235 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.568 4.310 -11.394 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.211 5.408 -11.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.427 5.801 -13.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.544 7.161 -12.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.859 6.097 -12.461 1.00 0.00 H new TER 404 LYS A 27