USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 356 hydrogens (64 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.2) 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 -179:sc= 0 (180deg=-0.00233) USER MOD Single : A 101 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF3 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF6 : rot 180:sc= 0 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OE2 : rot 180:sc= -0.0404 USER MOD Single : A 102 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF3 : rot -170:sc= 0 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 35.894 11.877 6.867 1.00 0.00 N ATOM 2 CA ASP A 1 35.712 12.902 5.808 1.00 0.00 C ATOM 3 C ASP A 1 36.883 12.838 4.782 1.00 0.00 C ATOM 4 O ASP A 1 38.053 12.939 5.165 1.00 0.00 O ATOM 5 CB ASP A 1 35.597 14.298 6.460 1.00 0.00 C ATOM 6 CG ASP A 1 34.303 14.498 7.236 1.00 0.00 C ATOM 7 OD1 ASP A 1 33.226 14.471 6.609 1.00 0.00 O ATOM 8 OD2 ASP A 1 34.362 14.608 8.475 1.00 0.00 O ATOM 0 H1 ASP A 1 35.106 11.932 7.543 1.00 0.00 H new ATOM 0 H2 ASP A 1 35.914 10.931 6.435 1.00 0.00 H new ATOM 0 H3 ASP A 1 36.790 12.049 7.366 1.00 0.00 H new ATOM 0 HA ASP A 1 34.791 12.704 5.259 1.00 0.00 H new ATOM 0 HB2 ASP A 1 36.442 14.448 7.132 1.00 0.00 H new ATOM 0 HB3 ASP A 1 35.668 15.060 5.684 1.00 0.00 H new ATOM 15 N ALA A 2 36.570 12.643 3.489 1.00 0.00 N ATOM 16 CA ALA A 2 37.600 12.570 2.415 1.00 0.00 C ATOM 17 C ALA A 2 38.212 13.933 1.944 1.00 0.00 C ATOM 18 O ALA A 2 39.433 14.020 1.789 1.00 0.00 O ATOM 19 CB ALA A 2 36.966 11.770 1.261 1.00 0.00 C ATOM 0 H ALA A 2 35.613 12.532 3.153 1.00 0.00 H new ATOM 0 HA ALA A 2 38.482 12.075 2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 2 37.680 11.685 0.442 1.00 0.00 H new ATOM 0 HB2 ALA A 2 36.697 10.774 1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 2 36.071 12.284 0.910 1.00 0.00 H new ATOM 25 N GLU A 3 37.389 14.974 1.710 1.00 0.00 N ATOM 26 CA GLU A 3 37.872 16.321 1.304 1.00 0.00 C ATOM 27 C GLU A 3 38.205 17.196 2.559 1.00 0.00 C ATOM 28 O GLU A 3 37.351 17.443 3.419 1.00 0.00 O ATOM 29 CB GLU A 3 36.778 16.949 0.399 1.00 0.00 C ATOM 30 CG GLU A 3 37.225 18.191 -0.414 1.00 0.00 C ATOM 31 CD GLU A 3 36.107 18.803 -1.245 1.00 0.00 C ATOM 32 OE1 GLU A 3 35.289 19.563 -0.683 1.00 0.00 O ATOM 33 OE2 GLU A 3 36.054 18.539 -2.464 1.00 0.00 O ATOM 0 H GLU A 3 36.374 14.912 1.795 1.00 0.00 H new ATOM 0 HA GLU A 3 38.804 16.255 0.743 1.00 0.00 H new ATOM 0 HB2 GLU A 3 36.424 16.188 -0.296 1.00 0.00 H new ATOM 0 HB3 GLU A 3 35.930 17.230 1.023 1.00 0.00 H new ATOM 0 HG2 GLU A 3 37.613 18.945 0.272 1.00 0.00 H new ATOM 0 HG3 GLU A 3 38.045 17.908 -1.074 1.00 0.00 H new ATOM 40 N PHE A 4 39.457 17.671 2.655 1.00 0.00 N ATOM 41 CA PHE A 4 39.914 18.525 3.788 1.00 0.00 C ATOM 42 C PHE A 4 39.611 20.030 3.493 1.00 0.00 C ATOM 43 O PHE A 4 40.082 20.588 2.495 1.00 0.00 O ATOM 44 CB PHE A 4 41.431 18.291 4.052 1.00 0.00 C ATOM 45 CG PHE A 4 41.809 16.918 4.645 1.00 0.00 C ATOM 46 CD1 PHE A 4 41.851 16.729 6.031 1.00 0.00 C ATOM 47 CD2 PHE A 4 42.117 15.847 3.799 1.00 0.00 C ATOM 48 CE1 PHE A 4 42.193 15.486 6.562 1.00 0.00 C ATOM 49 CE2 PHE A 4 42.454 14.604 4.330 1.00 0.00 C ATOM 50 CZ PHE A 4 42.493 14.425 5.711 1.00 0.00 C ATOM 0 H PHE A 4 40.182 17.483 1.963 1.00 0.00 H new ATOM 0 HA PHE A 4 39.366 18.248 4.689 1.00 0.00 H new ATOM 0 HB2 PHE A 4 41.967 18.419 3.112 1.00 0.00 H new ATOM 0 HB3 PHE A 4 41.786 19.068 4.730 1.00 0.00 H new ATOM 0 HD1 PHE A 4 41.617 17.550 6.693 1.00 0.00 H new ATOM 0 HD2 PHE A 4 42.093 15.985 2.728 1.00 0.00 H new ATOM 0 HE1 PHE A 4 42.225 15.346 7.632 1.00 0.00 H new ATOM 0 HE2 PHE A 4 42.685 13.780 3.672 1.00 0.00 H new ATOM 0 HZ PHE A 4 42.756 13.462 6.122 1.00 0.00 H new ATOM 60 N ARG A 5 38.840 20.693 4.374 1.00 0.00 N ATOM 61 CA ARG A 5 38.540 22.149 4.246 1.00 0.00 C ATOM 62 C ARG A 5 39.675 22.996 4.909 1.00 0.00 C ATOM 63 O ARG A 5 39.968 22.844 6.100 1.00 0.00 O ATOM 64 CB ARG A 5 37.157 22.481 4.880 1.00 0.00 C ATOM 65 CG ARG A 5 35.890 21.921 4.171 1.00 0.00 C ATOM 66 CD ARG A 5 35.422 22.648 2.888 1.00 0.00 C ATOM 67 NE ARG A 5 34.755 23.945 3.205 1.00 0.00 N ATOM 68 CZ ARG A 5 34.358 24.854 2.310 1.00 0.00 C ATOM 69 NH1 ARG A 5 34.536 24.730 1.017 1.00 0.00 N ATOM 70 NH2 ARG A 5 33.760 25.927 2.744 1.00 0.00 N ATOM 0 H ARG A 5 38.409 20.252 5.186 1.00 0.00 H new ATOM 0 HA ARG A 5 38.495 22.404 3.187 1.00 0.00 H new ATOM 0 HB2 ARG A 5 37.160 22.112 5.906 1.00 0.00 H new ATOM 0 HB3 ARG A 5 37.062 23.566 4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 5 36.077 20.877 3.919 1.00 0.00 H new ATOM 0 HG3 ARG A 5 35.068 21.934 4.887 1.00 0.00 H new ATOM 0 HD2 ARG A 5 36.278 22.828 2.238 1.00 0.00 H new ATOM 0 HD3 ARG A 5 34.732 22.008 2.337 1.00 0.00 H new ATOM 0 HE ARG A 5 34.588 24.155 4.189 1.00 0.00 H new ATOM 0 HH11 ARG A 5 35.001 23.903 0.643 1.00 0.00 H new ATOM 0 HH12 ARG A 5 34.209 25.461 0.385 1.00 0.00 H new ATOM 0 HH21 ARG A 5 33.606 26.056 3.744 1.00 0.00 H new ATOM 0 HH22 ARG A 5 33.446 26.638 2.084 1.00 0.00 H new ATOM 84 N HIS A 6 40.301 23.887 4.125 1.00 0.00 N ATOM 85 CA HIS A 6 41.343 24.824 4.624 1.00 0.00 C ATOM 86 C HIS A 6 40.940 26.274 4.211 1.00 0.00 C ATOM 87 O HIS A 6 40.881 26.602 3.020 1.00 0.00 O ATOM 88 CB HIS A 6 42.716 24.367 4.057 1.00 0.00 C ATOM 89 CG HIS A 6 43.928 25.064 4.677 1.00 0.00 C ATOM 90 ND1 HIS A 6 44.521 26.201 4.144 1.00 0.00 N ATOM 91 CD2 HIS A 6 44.603 24.648 5.838 1.00 0.00 C ATOM 92 CE1 HIS A 6 45.524 26.376 5.062 1.00 0.00 C ATOM 93 NE2 HIS A 6 45.658 25.501 6.108 1.00 0.00 N ATOM 0 H HIS A 6 40.106 23.985 3.129 1.00 0.00 H new ATOM 0 HA HIS A 6 41.428 24.818 5.711 1.00 0.00 H new ATOM 0 HB2 HIS A 6 42.816 23.292 4.207 1.00 0.00 H new ATOM 0 HB3 HIS A 6 42.725 24.541 2.981 1.00 0.00 H new ATOM 0 HD2 HIS A 6 44.336 23.787 6.433 1.00 0.00 H new ATOM 0 HE1 HIS A 6 46.209 27.204 4.961 1.00 0.00 H new ATOM 0 HE2 HIS A 6 46.339 25.484 6.867 1.00 0.00 H new ATOM 101 N ASP A 7 40.662 27.127 5.207 1.00 0.00 N ATOM 102 CA ASP A 7 40.275 28.546 4.992 1.00 0.00 C ATOM 103 C ASP A 7 41.015 29.427 6.046 1.00 0.00 C ATOM 104 O ASP A 7 40.810 29.300 7.259 1.00 0.00 O ATOM 105 CB ASP A 7 38.731 28.737 4.942 1.00 0.00 C ATOM 106 CG ASP A 7 37.895 28.349 6.166 1.00 0.00 C ATOM 107 OD1 ASP A 7 37.705 27.137 6.410 1.00 0.00 O ATOM 108 OD2 ASP A 7 37.390 29.258 6.859 1.00 0.00 O ATOM 0 H ASP A 7 40.697 26.860 6.191 1.00 0.00 H new ATOM 0 HA ASP A 7 40.597 28.881 4.006 1.00 0.00 H new ATOM 0 HB2 ASP A 7 38.536 29.788 4.730 1.00 0.00 H new ATOM 0 HB3 ASP A 7 38.356 28.166 4.093 1.00 0.00 H new ATOM 113 N SER A 8 41.918 30.308 5.581 1.00 0.00 N ATOM 114 CA SER A 8 42.674 31.224 6.473 1.00 0.00 C ATOM 115 C SER A 8 41.898 32.555 6.720 1.00 0.00 C ATOM 116 O SER A 8 41.528 33.268 5.779 1.00 0.00 O ATOM 117 CB SER A 8 44.066 31.464 5.848 1.00 0.00 C ATOM 118 OG SER A 8 44.891 32.249 6.712 1.00 0.00 O ATOM 0 H SER A 8 42.147 30.410 4.592 1.00 0.00 H new ATOM 0 HA SER A 8 42.796 30.769 7.456 1.00 0.00 H new ATOM 0 HB2 SER A 8 44.549 30.507 5.650 1.00 0.00 H new ATOM 0 HB3 SER A 8 43.955 31.969 4.889 1.00 0.00 H new ATOM 0 HG SER A 8 45.767 32.385 6.294 1.00 0.00 H new ATOM 124 N GLY A 9 41.679 32.893 8.001 1.00 0.00 N ATOM 125 CA GLY A 9 41.046 34.177 8.391 1.00 0.00 C ATOM 126 C GLY A 9 42.072 35.306 8.602 1.00 0.00 C ATOM 127 O GLY A 9 42.922 35.222 9.492 1.00 0.00 O ATOM 0 H GLY A 9 41.929 32.298 8.791 1.00 0.00 H new ATOM 0 HA2 GLY A 9 40.336 34.476 7.620 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.477 34.033 9.309 1.00 0.00 H new ATOM 131 N TYR A 10 41.981 36.372 7.793 1.00 0.00 N ATOM 132 CA TYR A 10 42.879 37.554 7.916 1.00 0.00 C ATOM 133 C TYR A 10 42.366 38.553 9.008 1.00 0.00 C ATOM 134 O TYR A 10 41.581 39.465 8.733 1.00 0.00 O ATOM 135 CB TYR A 10 43.166 38.155 6.502 1.00 0.00 C ATOM 136 CG TYR A 10 42.012 38.831 5.730 1.00 0.00 C ATOM 137 CD1 TYR A 10 41.103 38.061 4.995 1.00 0.00 C ATOM 138 CD2 TYR A 10 41.844 40.220 5.786 1.00 0.00 C ATOM 139 CE1 TYR A 10 40.016 38.668 4.370 1.00 0.00 C ATOM 140 CE2 TYR A 10 40.760 40.824 5.157 1.00 0.00 C ATOM 141 CZ TYR A 10 39.842 40.047 4.459 1.00 0.00 C ATOM 142 OH TYR A 10 38.772 40.646 3.849 1.00 0.00 O ATOM 0 H TYR A 10 41.296 36.450 7.041 1.00 0.00 H new ATOM 0 HA TYR A 10 43.856 37.255 8.296 1.00 0.00 H new ATOM 0 HB2 TYR A 10 43.964 38.890 6.612 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.556 37.352 5.876 1.00 0.00 H new ATOM 0 HD1 TYR A 10 41.245 36.994 4.912 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.560 40.826 6.321 1.00 0.00 H new ATOM 0 HE1 TYR A 10 39.308 38.069 3.816 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.632 41.895 5.211 1.00 0.00 H new ATOM 0 HH TYR A 10 38.801 41.612 4.011 1.00 0.00 H new ATOM 152 N GLU A 11 42.809 38.362 10.264 1.00 0.00 N ATOM 153 CA GLU A 11 42.430 39.245 11.403 1.00 0.00 C ATOM 154 C GLU A 11 43.626 40.171 11.792 1.00 0.00 C ATOM 155 O GLU A 11 44.450 39.856 12.655 1.00 0.00 O ATOM 156 CB GLU A 11 41.768 38.423 12.546 1.00 0.00 C ATOM 157 CG GLU A 11 42.611 37.375 13.319 1.00 0.00 C ATOM 158 CD GLU A 11 41.825 36.668 14.413 1.00 0.00 C ATOM 159 OE1 GLU A 11 41.190 35.632 14.122 1.00 0.00 O ATOM 160 OE2 GLU A 11 41.844 37.143 15.568 1.00 0.00 O ATOM 0 H GLU A 11 43.435 37.600 10.526 1.00 0.00 H new ATOM 0 HA GLU A 11 41.644 39.943 11.113 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.379 39.133 13.276 1.00 0.00 H new ATOM 0 HB3 GLU A 11 40.910 37.903 12.120 1.00 0.00 H new ATOM 0 HG2 GLU A 11 42.992 36.634 12.616 1.00 0.00 H new ATOM 0 HG3 GLU A 11 43.476 37.868 13.762 1.00 0.00 H new ATOM 167 N VAL A 12 43.723 41.326 11.109 1.00 0.00 N ATOM 168 CA VAL A 12 44.763 42.363 11.382 1.00 0.00 C ATOM 169 C VAL A 12 44.104 43.761 11.152 1.00 0.00 C ATOM 170 O VAL A 12 43.848 44.167 10.013 1.00 0.00 O ATOM 171 CB VAL A 12 46.123 42.189 10.605 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.980 41.012 11.121 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.031 42.074 9.065 1.00 0.00 C ATOM 0 H VAL A 12 43.088 41.577 10.351 1.00 0.00 H new ATOM 0 HA VAL A 12 45.084 42.250 12.418 1.00 0.00 H new ATOM 0 HB VAL A 12 46.605 43.141 10.826 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.901 40.951 10.541 1.00 0.00 H new ATOM 0 HG12 VAL A 12 47.222 41.172 12.172 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.422 40.082 11.015 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.032 41.958 8.648 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.425 41.207 8.800 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.571 42.975 8.660 1.00 0.00 H new ATOM 183 N HIS A 13 43.815 44.503 12.236 1.00 0.00 N ATOM 184 CA HIS A 13 43.153 45.841 12.144 1.00 0.00 C ATOM 185 C HIS A 13 44.158 47.010 11.885 1.00 0.00 C ATOM 186 O HIS A 13 43.987 47.750 10.914 1.00 0.00 O ATOM 187 CB HIS A 13 42.251 46.083 13.389 1.00 0.00 C ATOM 188 CG HIS A 13 40.964 45.256 13.434 1.00 0.00 C ATOM 189 ND1 HIS A 13 40.837 44.066 14.136 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.756 45.591 12.795 1.00 0.00 C ATOM 191 CE1 HIS A 13 39.526 43.778 13.843 1.00 0.00 C ATOM 192 NE2 HIS A 13 38.797 44.629 13.054 1.00 0.00 N ATOM 0 H HIS A 13 44.024 44.210 13.190 1.00 0.00 H new ATOM 0 HA HIS A 13 42.512 45.830 11.262 1.00 0.00 H new ATOM 0 HB2 HIS A 13 42.833 45.869 14.286 1.00 0.00 H new ATOM 0 HB3 HIS A 13 41.986 47.140 13.425 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.600 46.472 12.190 1.00 0.00 H new ATOM 0 HE1 HIS A 13 39.070 42.881 14.235 1.00 0.00 H new ATOM 0 HE2 HIS A 13 37.826 44.570 12.746 1.00 0.00 H new ATOM 200 N HIS A 14 45.195 47.182 12.728 1.00 0.00 N ATOM 201 CA HIS A 14 46.243 48.219 12.516 1.00 0.00 C ATOM 202 C HIS A 14 47.388 47.682 11.602 1.00 0.00 C ATOM 203 O HIS A 14 48.012 46.655 11.893 1.00 0.00 O ATOM 204 CB HIS A 14 46.827 48.688 13.876 1.00 0.00 C ATOM 205 CG HIS A 14 45.879 49.511 14.745 1.00 0.00 C ATOM 206 ND1 HIS A 14 45.708 50.880 14.607 1.00 0.00 N ATOM 207 CD2 HIS A 14 45.068 49.006 15.775 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.766 51.081 15.584 1.00 0.00 C ATOM 209 NE2 HIS A 14 44.332 50.027 16.345 1.00 0.00 N ATOM 0 H HIS A 14 45.336 46.618 13.566 1.00 0.00 H new ATOM 0 HA HIS A 14 45.775 49.069 12.018 1.00 0.00 H new ATOM 0 HB2 HIS A 14 47.140 47.810 14.440 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.722 49.279 13.684 1.00 0.00 H new ATOM 0 HD2 HIS A 14 45.026 47.970 16.077 1.00 0.00 H new ATOM 0 HE1 HIS A 14 44.366 52.070 15.753 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.659 50.003 17.111 1.00 0.00 H new ATOM 217 N GLN A 15 47.693 48.420 10.525 1.00 0.00 N ATOM 218 CA GLN A 15 48.818 48.091 9.612 1.00 0.00 C ATOM 219 C GLN A 15 50.110 48.830 10.088 1.00 0.00 C ATOM 220 O GLN A 15 50.358 49.983 9.724 1.00 0.00 O ATOM 221 CB GLN A 15 48.323 48.437 8.181 1.00 0.00 C ATOM 222 CG GLN A 15 49.243 47.996 7.015 1.00 0.00 C ATOM 223 CD GLN A 15 48.631 48.170 5.614 1.00 0.00 C ATOM 224 OE1 GLN A 15 47.544 48.696 5.394 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.327 47.724 4.603 1.00 0.00 N ATOM 0 H GLN A 15 47.176 49.257 10.256 1.00 0.00 H new ATOM 0 HA GLN A 15 49.104 47.039 9.615 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.344 47.980 8.037 1.00 0.00 H new ATOM 0 HB3 GLN A 15 48.183 49.516 8.118 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.170 48.567 7.065 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.506 46.948 7.154 1.00 0.00 H new ATOM 0 HE21 GLN A 15 50.233 47.283 4.762 1.00 0.00 H new ATOM 0 HE22 GLN A 15 48.965 47.816 3.654 1.00 0.00 H new ATOM 234 N LYS A 16 50.935 48.158 10.918 1.00 0.00 N ATOM 235 CA LYS A 16 52.252 48.709 11.368 1.00 0.00 C ATOM 236 C LYS A 16 53.395 48.226 10.406 1.00 0.00 C ATOM 237 O LYS A 16 54.238 47.393 10.748 1.00 0.00 O ATOM 238 CB LYS A 16 52.474 48.365 12.874 1.00 0.00 C ATOM 239 CG LYS A 16 51.607 49.157 13.893 1.00 0.00 C ATOM 240 CD LYS A 16 51.899 48.760 15.362 1.00 0.00 C ATOM 241 CE LYS A 16 51.122 49.549 16.442 1.00 0.00 C ATOM 242 NZ LYS A 16 49.717 49.071 16.587 1.00 0.00 N ATOM 0 H LYS A 16 50.722 47.234 11.295 1.00 0.00 H new ATOM 0 HA LYS A 16 52.264 49.797 11.305 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.282 47.301 13.015 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.524 48.534 13.113 1.00 0.00 H new ATOM 0 HG2 LYS A 16 51.789 50.224 13.766 1.00 0.00 H new ATOM 0 HG3 LYS A 16 50.552 48.985 13.677 1.00 0.00 H new ATOM 0 HD2 LYS A 16 51.676 47.700 15.483 1.00 0.00 H new ATOM 0 HD3 LYS A 16 52.966 48.884 15.546 1.00 0.00 H new ATOM 0 HE2 LYS A 16 51.636 49.455 17.398 1.00 0.00 H new ATOM 0 HE3 LYS A 16 51.119 50.608 16.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.235 49.628 17.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.217 49.184 15.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.718 48.067 16.859 1.00 0.00 H new ATOM 256 N LEU A 17 53.380 48.769 9.177 1.00 0.00 N ATOM 257 CA LEU A 17 54.327 48.436 8.076 1.00 0.00 C ATOM 258 C LEU A 17 54.156 49.588 7.041 1.00 0.00 C ATOM 259 O LEU A 17 53.036 49.866 6.591 1.00 0.00 O ATOM 260 CB LEU A 17 54.049 47.028 7.453 1.00 0.00 C ATOM 261 CG LEU A 17 55.145 46.424 6.522 1.00 0.00 C ATOM 262 CD1 LEU A 17 55.012 44.891 6.443 1.00 0.00 C ATOM 263 CD2 LEU A 17 55.124 46.965 5.078 1.00 0.00 C ATOM 0 H LEU A 17 52.693 49.472 8.905 1.00 0.00 H new ATOM 0 HA LEU A 17 55.354 48.366 8.436 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.877 46.327 8.270 1.00 0.00 H new ATOM 0 HB3 LEU A 17 53.121 47.089 6.885 1.00 0.00 H new ATOM 0 HG LEU A 17 56.087 46.725 6.980 1.00 0.00 H new ATOM 0 HD11 LEU A 17 55.787 44.492 5.788 1.00 0.00 H new ATOM 0 HD12 LEU A 17 55.124 44.464 7.440 1.00 0.00 H new ATOM 0 HD13 LEU A 17 54.031 44.631 6.045 1.00 0.00 H new ATOM 0 HD21 LEU A 17 55.918 46.492 4.501 1.00 0.00 H new ATOM 0 HD22 LEU A 17 54.160 46.742 4.620 1.00 0.00 H new ATOM 0 HD23 LEU A 17 55.278 48.044 5.091 1.00 0.00 H new ATOM 275 N VAL A 18 55.256 50.256 6.645 1.00 0.00 N ATOM 276 CA VAL A 18 55.212 51.355 5.631 1.00 0.00 C ATOM 277 C VAL A 18 54.839 50.821 4.198 1.00 0.00 C ATOM 278 O VAL A 18 55.683 50.309 3.456 1.00 0.00 O ATOM 279 CB VAL A 18 56.510 52.231 5.753 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.837 51.566 5.315 1.00 0.00 C ATOM 281 CG2 VAL A 18 56.382 53.593 5.037 1.00 0.00 C ATOM 0 H VAL A 18 56.191 50.062 7.005 1.00 0.00 H new ATOM 0 HA VAL A 18 54.390 52.041 5.837 1.00 0.00 H new ATOM 0 HB VAL A 18 56.578 52.369 6.832 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.658 52.271 5.447 1.00 0.00 H new ATOM 0 HG12 VAL A 18 58.018 50.680 5.924 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.771 51.278 4.266 1.00 0.00 H new ATOM 0 HG21 VAL A 18 57.309 54.155 5.155 1.00 0.00 H new ATOM 0 HG22 VAL A 18 56.189 53.430 3.977 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.558 54.157 5.473 1.00 0.00 H new ATOM 291 N PHE A 19 53.540 50.902 3.840 1.00 0.00 N ATOM 292 CA PHE A 19 53.018 50.360 2.558 1.00 0.00 C ATOM 293 C PHE A 19 53.346 51.342 1.394 1.00 0.00 C ATOM 294 O PHE A 19 52.803 52.451 1.321 1.00 0.00 O ATOM 295 CB PHE A 19 51.493 50.085 2.704 1.00 0.00 C ATOM 296 CG PHE A 19 50.863 49.273 1.550 1.00 0.00 C ATOM 297 CD1 PHE A 19 50.840 47.874 1.597 1.00 0.00 C ATOM 298 CD2 PHE A 19 50.303 49.928 0.447 1.00 0.00 C ATOM 299 CE1 PHE A 19 50.252 47.143 0.566 1.00 0.00 C ATOM 300 CE2 PHE A 19 49.729 49.195 -0.591 1.00 0.00 C ATOM 301 CZ PHE A 19 49.701 47.805 -0.528 1.00 0.00 C ATOM 0 H PHE A 19 52.826 51.340 4.422 1.00 0.00 H new ATOM 0 HA PHE A 19 53.502 49.414 2.316 1.00 0.00 H new ATOM 0 HB2 PHE A 19 51.323 49.551 3.639 1.00 0.00 H new ATOM 0 HB3 PHE A 19 50.973 51.040 2.783 1.00 0.00 H new ATOM 0 HD1 PHE A 19 51.281 47.358 2.437 1.00 0.00 H new ATOM 0 HD2 PHE A 19 50.316 51.007 0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 19 50.224 46.065 0.616 1.00 0.00 H new ATOM 0 HE2 PHE A 19 49.306 49.706 -1.444 1.00 0.00 H new ATOM 0 HZ PHE A 19 49.251 47.238 -1.330 1.00 0.00 H new ATOM 311 N PHE A 20 54.234 50.918 0.486 1.00 0.00 N ATOM 312 CA PHE A 20 54.610 51.722 -0.702 1.00 0.00 C ATOM 313 C PHE A 20 53.642 51.422 -1.886 1.00 0.00 C ATOM 314 O PHE A 20 53.644 50.326 -2.457 1.00 0.00 O ATOM 315 CB PHE A 20 56.123 51.553 -1.035 1.00 0.00 C ATOM 316 CG PHE A 20 56.664 50.143 -1.348 1.00 0.00 C ATOM 317 CD1 PHE A 20 56.641 49.648 -2.656 1.00 0.00 C ATOM 318 CD2 PHE A 20 57.185 49.346 -0.323 1.00 0.00 C ATOM 319 CE1 PHE A 20 57.112 48.367 -2.934 1.00 0.00 C ATOM 320 CE2 PHE A 20 57.664 48.067 -0.602 1.00 0.00 C ATOM 321 CZ PHE A 20 57.624 47.578 -1.907 1.00 0.00 C ATOM 0 H PHE A 20 54.712 50.019 0.545 1.00 0.00 H new ATOM 0 HA PHE A 20 54.489 52.783 -0.485 1.00 0.00 H new ATOM 0 HB2 PHE A 20 56.345 52.189 -1.892 1.00 0.00 H new ATOM 0 HB3 PHE A 20 56.692 51.945 -0.192 1.00 0.00 H new ATOM 0 HD1 PHE A 20 56.256 50.263 -3.456 1.00 0.00 H new ATOM 0 HD2 PHE A 20 57.216 49.723 0.689 1.00 0.00 H new ATOM 0 HE1 PHE A 20 57.080 47.986 -3.944 1.00 0.00 H new ATOM 0 HE2 PHE A 20 58.066 47.455 0.192 1.00 0.00 H new ATOM 0 HZ PHE A 20 57.991 46.585 -2.122 1.00 0.00 H new ATOM 331 N ALA A 21 52.823 52.412 -2.276 1.00 0.00 N ATOM 332 CA ALA A 21 52.021 52.325 -3.526 1.00 0.00 C ATOM 333 C ALA A 21 52.819 52.839 -4.773 1.00 0.00 C ATOM 334 O ALA A 21 52.500 53.869 -5.375 1.00 0.00 O ATOM 335 CB ALA A 21 50.696 53.052 -3.226 1.00 0.00 C ATOM 0 H ALA A 21 52.693 53.279 -1.755 1.00 0.00 H new ATOM 0 HA ALA A 21 51.796 51.298 -3.812 1.00 0.00 H new ATOM 0 HB1 ALA A 21 50.058 53.024 -4.109 1.00 0.00 H new ATOM 0 HB2 ALA A 21 50.190 52.558 -2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 21 50.902 54.089 -2.960 1.00 0.00 H new ATOM 341 N GLU A 22 53.867 52.080 -5.141 1.00 0.00 N ATOM 342 CA GLU A 22 54.763 52.386 -6.290 1.00 0.00 C ATOM 343 C GLU A 22 54.563 51.321 -7.413 1.00 0.00 C ATOM 344 O GLU A 22 54.460 50.115 -7.147 1.00 0.00 O ATOM 345 CB GLU A 22 56.248 52.383 -5.825 1.00 0.00 C ATOM 346 CG GLU A 22 56.666 53.497 -4.832 1.00 0.00 C ATOM 347 CD GLU A 22 58.136 53.445 -4.444 1.00 0.00 C ATOM 348 OE1 GLU A 22 58.487 52.668 -3.531 1.00 0.00 O ATOM 349 OE2 GLU A 22 58.939 54.188 -5.045 1.00 0.00 O ATOM 0 H GLU A 22 54.125 51.225 -4.648 1.00 0.00 H new ATOM 0 HA GLU A 22 54.514 53.373 -6.679 1.00 0.00 H new ATOM 0 HB2 GLU A 22 56.459 51.418 -5.363 1.00 0.00 H new ATOM 0 HB3 GLU A 22 56.882 52.459 -6.708 1.00 0.00 H new ATOM 0 HG2 GLU A 22 56.450 54.469 -5.277 1.00 0.00 H new ATOM 0 HG3 GLU A 22 56.058 53.416 -3.931 1.00 0.00 H new ATOM 356 N ASP A 23 54.576 51.759 -8.686 1.00 0.00 N ATOM 357 CA ASP A 23 54.512 50.834 -9.853 1.00 0.00 C ATOM 358 C ASP A 23 55.910 50.168 -10.116 1.00 0.00 C ATOM 359 O ASP A 23 56.751 50.673 -10.867 1.00 0.00 O ATOM 360 CB ASP A 23 53.913 51.640 -11.036 1.00 0.00 C ATOM 361 CG ASP A 23 53.489 50.788 -12.231 1.00 0.00 C ATOM 362 OD1 ASP A 23 52.449 50.101 -12.135 1.00 0.00 O ATOM 363 OD2 ASP A 23 54.183 50.810 -13.269 1.00 0.00 O ATOM 0 H ASP A 23 54.630 52.745 -8.941 1.00 0.00 H new ATOM 0 HA ASP A 23 53.859 49.979 -9.678 1.00 0.00 H new ATOM 0 HB2 ASP A 23 53.048 52.198 -10.678 1.00 0.00 H new ATOM 0 HB3 ASP A 23 54.648 52.372 -11.370 1.00 0.00 H new ATOM 368 N VAL A 24 56.158 49.038 -9.430 1.00 0.00 N ATOM 369 CA VAL A 24 57.449 48.294 -9.503 1.00 0.00 C ATOM 370 C VAL A 24 57.449 47.247 -10.672 1.00 0.00 C ATOM 371 O VAL A 24 56.420 46.667 -11.036 1.00 0.00 O ATOM 372 CB VAL A 24 57.814 47.735 -8.078 1.00 0.00 C ATOM 373 CG1 VAL A 24 56.933 46.575 -7.557 1.00 0.00 C ATOM 374 CG2 VAL A 24 59.296 47.315 -7.948 1.00 0.00 C ATOM 0 H VAL A 24 55.475 48.607 -8.807 1.00 0.00 H new ATOM 0 HA VAL A 24 58.263 48.967 -9.772 1.00 0.00 H new ATOM 0 HB VAL A 24 57.610 48.601 -7.448 1.00 0.00 H new ATOM 0 HG11 VAL A 24 57.277 46.273 -6.568 1.00 0.00 H new ATOM 0 HG12 VAL A 24 55.896 46.905 -7.495 1.00 0.00 H new ATOM 0 HG13 VAL A 24 57.004 45.729 -8.240 1.00 0.00 H new ATOM 0 HG21 VAL A 24 59.481 46.939 -6.942 1.00 0.00 H new ATOM 0 HG22 VAL A 24 59.518 46.533 -8.674 1.00 0.00 H new ATOM 0 HG23 VAL A 24 59.936 48.177 -8.136 1.00 0.00 H new ATOM 384 N GLY A 25 58.634 46.999 -11.256 1.00 0.00 N ATOM 385 CA GLY A 25 58.791 46.007 -12.349 1.00 0.00 C ATOM 386 C GLY A 25 58.862 44.542 -11.865 1.00 0.00 C ATOM 387 O GLY A 25 59.748 44.174 -11.091 1.00 0.00 O ATOM 0 H GLY A 25 59.501 47.469 -10.994 1.00 0.00 H new ATOM 0 HA2 GLY A 25 57.955 46.110 -13.041 1.00 0.00 H new ATOM 0 HA3 GLY A 25 59.698 46.238 -12.908 1.00 0.00 H new ATOM 391 N SER A 26 57.937 43.707 -12.356 1.00 0.00 N ATOM 392 CA SER A 26 57.869 42.266 -11.985 1.00 0.00 C ATOM 393 C SER A 26 58.994 41.399 -12.639 1.00 0.00 C ATOM 394 O SER A 26 59.528 41.748 -13.698 1.00 0.00 O ATOM 395 CB SER A 26 56.459 41.753 -12.377 1.00 0.00 C ATOM 396 OG SER A 26 55.442 42.416 -11.622 1.00 0.00 O ATOM 0 H SER A 26 57.216 43.996 -13.016 1.00 0.00 H new ATOM 0 HA SER A 26 58.037 42.170 -10.912 1.00 0.00 H new ATOM 0 HB2 SER A 26 56.292 41.918 -13.441 1.00 0.00 H new ATOM 0 HB3 SER A 26 56.400 40.678 -12.207 1.00 0.00 H new ATOM 0 HG SER A 26 54.562 42.076 -11.889 1.00 0.00 H new ATOM 402 N ASN A 27 59.340 40.249 -12.023 1.00 0.00 N ATOM 403 CA ASN A 27 60.393 39.333 -12.554 1.00 0.00 C ATOM 404 C ASN A 27 59.959 38.656 -13.905 1.00 0.00 C ATOM 405 O ASN A 27 59.201 37.682 -13.927 1.00 0.00 O ATOM 406 CB ASN A 27 60.766 38.332 -11.422 1.00 0.00 C ATOM 407 CG ASN A 27 62.040 37.516 -11.672 1.00 0.00 C ATOM 408 OD1 ASN A 27 62.018 36.439 -12.255 1.00 0.00 O ATOM 409 ND2 ASN A 27 63.189 37.983 -11.241 1.00 0.00 N ATOM 0 H ASN A 27 58.910 39.925 -11.157 1.00 0.00 H new ATOM 0 HA ASN A 27 61.290 39.890 -12.825 1.00 0.00 H new ATOM 0 HB2 ASN A 27 60.885 38.887 -10.491 1.00 0.00 H new ATOM 0 HB3 ASN A 27 59.934 37.643 -11.278 1.00 0.00 H new ATOM 0 HD21 ASN A 27 64.045 37.451 -11.394 1.00 0.00 H new ATOM 0 HD22 ASN A 27 63.225 38.878 -10.754 1.00 0.00 H new ATOM 416 N LYS A 28 60.427 39.227 -15.029 1.00 0.00 N ATOM 417 CA LYS A 28 60.090 38.746 -16.396 1.00 0.00 C ATOM 418 C LYS A 28 61.052 37.593 -16.840 1.00 0.00 C ATOM 419 O LYS A 28 62.247 37.600 -16.524 1.00 0.00 O ATOM 420 CB LYS A 28 60.177 39.932 -17.406 1.00 0.00 C ATOM 421 CG LYS A 28 59.247 41.165 -17.232 1.00 0.00 C ATOM 422 CD LYS A 28 57.745 40.933 -17.518 1.00 0.00 C ATOM 423 CE LYS A 28 56.920 42.231 -17.388 1.00 0.00 C ATOM 424 NZ LYS A 28 55.489 41.974 -17.712 1.00 0.00 N ATOM 0 H LYS A 28 61.050 40.035 -15.024 1.00 0.00 H new ATOM 0 HA LYS A 28 59.074 38.353 -16.382 1.00 0.00 H new ATOM 0 HB2 LYS A 28 61.205 40.295 -17.393 1.00 0.00 H new ATOM 0 HB3 LYS A 28 59.995 39.526 -18.401 1.00 0.00 H new ATOM 0 HG2 LYS A 28 59.349 41.529 -16.210 1.00 0.00 H new ATOM 0 HG3 LYS A 28 59.603 41.958 -17.890 1.00 0.00 H new ATOM 0 HD2 LYS A 28 57.626 40.528 -18.523 1.00 0.00 H new ATOM 0 HD3 LYS A 28 57.356 40.186 -16.826 1.00 0.00 H new ATOM 0 HE2 LYS A 28 57.005 42.623 -16.374 1.00 0.00 H new ATOM 0 HE3 LYS A 28 57.320 42.992 -18.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 54.948 42.857 -17.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 55.412 41.621 -18.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 55.107 41.264 -17.056 1.00 0.00 H new ATOM 438 N GLY A 29 60.535 36.623 -17.617 1.00 0.00 N ATOM 439 CA GLY A 29 61.341 35.454 -18.074 1.00 0.00 C ATOM 440 C GLY A 29 62.451 35.741 -19.111 1.00 0.00 C ATOM 441 O GLY A 29 63.635 35.687 -18.774 1.00 0.00 O ATOM 0 H GLY A 29 59.569 36.617 -17.945 1.00 0.00 H new ATOM 0 HA2 GLY A 29 61.802 34.996 -17.199 1.00 0.00 H new ATOM 0 HA3 GLY A 29 60.660 34.716 -18.499 1.00 0.00 H new ATOM 445 N ALA A 30 62.066 36.027 -20.364 1.00 0.00 N ATOM 446 CA ALA A 30 63.034 36.354 -21.450 1.00 0.00 C ATOM 447 C ALA A 30 62.783 37.768 -22.064 1.00 0.00 C ATOM 448 O ALA A 30 62.340 37.917 -23.206 1.00 0.00 O ATOM 449 CB ALA A 30 62.966 35.195 -22.463 1.00 0.00 C ATOM 0 H ALA A 30 61.091 36.041 -20.662 1.00 0.00 H new ATOM 0 HA ALA A 30 64.051 36.433 -21.066 1.00 0.00 H new ATOM 0 HB1 ALA A 30 63.659 35.386 -23.282 1.00 0.00 H new ATOM 0 HB2 ALA A 30 63.238 34.263 -21.968 1.00 0.00 H new ATOM 0 HB3 ALA A 30 61.953 35.115 -22.857 1.00 0.00 H new ATOM 455 N ILE A 31 63.078 38.814 -21.273 1.00 0.00 N ATOM 456 CA ILE A 31 63.018 40.241 -21.713 1.00 0.00 C ATOM 457 C ILE A 31 64.215 40.902 -20.947 1.00 0.00 C ATOM 458 O ILE A 31 64.113 41.151 -19.740 1.00 0.00 O ATOM 459 CB ILE A 31 61.628 40.944 -21.433 1.00 0.00 C ATOM 460 CG1 ILE A 31 60.384 40.231 -22.054 1.00 0.00 C ATOM 461 CG2 ILE A 31 61.634 42.420 -21.918 1.00 0.00 C ATOM 462 CD1 ILE A 31 59.025 40.538 -21.403 1.00 0.00 C ATOM 0 H ILE A 31 63.368 38.705 -20.301 1.00 0.00 H new ATOM 0 HA ILE A 31 63.102 40.341 -22.795 1.00 0.00 H new ATOM 0 HB ILE A 31 61.523 40.883 -20.350 1.00 0.00 H new ATOM 0 HG12 ILE A 31 60.327 40.501 -23.109 1.00 0.00 H new ATOM 0 HG13 ILE A 31 60.549 39.155 -22.009 1.00 0.00 H new ATOM 0 HG21 ILE A 31 60.665 42.875 -21.711 1.00 0.00 H new ATOM 0 HG22 ILE A 31 62.414 42.972 -21.393 1.00 0.00 H new ATOM 0 HG23 ILE A 31 61.828 42.450 -22.990 1.00 0.00 H new ATOM 0 HD11 ILE A 31 58.241 39.986 -21.920 1.00 0.00 H new ATOM 0 HD12 ILE A 31 59.048 40.240 -20.355 1.00 0.00 H new ATOM 0 HD13 ILE A 31 58.822 41.607 -21.472 1.00 0.00 H new ATOM 474 N ILE A 32 65.357 41.148 -21.621 1.00 0.00 N ATOM 475 CA ILE A 32 66.577 41.737 -20.977 1.00 0.00 C ATOM 476 C ILE A 32 67.185 42.873 -21.870 1.00 0.00 C ATOM 477 O ILE A 32 67.236 42.783 -23.102 1.00 0.00 O ATOM 478 CB ILE A 32 67.603 40.638 -20.496 1.00 0.00 C ATOM 479 CG1 ILE A 32 68.710 41.228 -19.565 1.00 0.00 C ATOM 480 CG2 ILE A 32 68.240 39.806 -21.640 1.00 0.00 C ATOM 481 CD1 ILE A 32 69.395 40.245 -18.598 1.00 0.00 C ATOM 0 H ILE A 32 65.472 40.951 -22.615 1.00 0.00 H new ATOM 0 HA ILE A 32 66.277 42.224 -20.049 1.00 0.00 H new ATOM 0 HB ILE A 32 66.995 39.942 -19.918 1.00 0.00 H new ATOM 0 HG12 ILE A 32 69.478 41.679 -20.193 1.00 0.00 H new ATOM 0 HG13 ILE A 32 68.267 42.032 -18.977 1.00 0.00 H new ATOM 0 HG21 ILE A 32 68.931 39.076 -21.218 1.00 0.00 H new ATOM 0 HG22 ILE A 32 67.457 39.287 -22.192 1.00 0.00 H new ATOM 0 HG23 ILE A 32 68.781 40.470 -22.315 1.00 0.00 H new ATOM 0 HD11 ILE A 32 70.142 40.776 -18.008 1.00 0.00 H new ATOM 0 HD12 ILE A 32 68.649 39.810 -17.932 1.00 0.00 H new ATOM 0 HD13 ILE A 32 69.879 39.452 -19.168 1.00 0.00 H new ATOM 493 N GLY A 33 67.661 43.944 -21.214 1.00 0.00 N ATOM 494 CA GLY A 33 68.341 45.078 -21.892 1.00 0.00 C ATOM 495 C GLY A 33 69.087 45.998 -20.901 1.00 0.00 C ATOM 496 O GLY A 33 68.667 47.133 -20.673 1.00 0.00 O ATOM 0 H GLY A 33 67.590 44.055 -20.203 1.00 0.00 H new ATOM 0 HA2 GLY A 33 69.048 44.688 -22.624 1.00 0.00 H new ATOM 0 HA3 GLY A 33 67.604 45.663 -22.442 1.00 0.00 H new ATOM 500 N LEU A 34 70.188 45.498 -20.317 1.00 0.00 N ATOM 501 CA LEU A 34 71.012 46.240 -19.316 1.00 0.00 C ATOM 502 C LEU A 34 72.508 46.114 -19.742 1.00 0.00 C ATOM 503 O LEU A 34 73.049 45.006 -19.845 1.00 0.00 O ATOM 504 CB LEU A 34 70.707 45.643 -17.904 1.00 0.00 C ATOM 505 CG LEU A 34 71.222 46.321 -16.599 1.00 0.00 C ATOM 506 CD1 LEU A 34 72.745 46.288 -16.407 1.00 0.00 C ATOM 507 CD2 LEU A 34 70.693 47.747 -16.370 1.00 0.00 C ATOM 0 H LEU A 34 70.544 44.564 -20.519 1.00 0.00 H new ATOM 0 HA LEU A 34 70.777 47.303 -19.272 1.00 0.00 H new ATOM 0 HB2 LEU A 34 69.623 45.575 -17.818 1.00 0.00 H new ATOM 0 HB3 LEU A 34 71.091 44.623 -17.903 1.00 0.00 H new ATOM 0 HG LEU A 34 70.789 45.680 -15.831 1.00 0.00 H new ATOM 0 HD11 LEU A 34 73.005 46.784 -15.472 1.00 0.00 H new ATOM 0 HD12 LEU A 34 73.085 45.253 -16.376 1.00 0.00 H new ATOM 0 HD13 LEU A 34 73.228 46.804 -17.237 1.00 0.00 H new ATOM 0 HD21 LEU A 34 71.102 48.142 -15.440 1.00 0.00 H new ATOM 0 HD22 LEU A 34 70.997 48.385 -17.200 1.00 0.00 H new ATOM 0 HD23 LEU A 34 69.605 47.726 -16.308 1.00 0.00 H new ATOM 519 N MET A 35 73.180 47.253 -19.980 1.00 0.00 N ATOM 520 CA MET A 35 74.628 47.279 -20.329 1.00 0.00 C ATOM 521 C MET A 35 75.505 47.303 -19.034 1.00 0.00 C ATOM 522 O MET A 35 75.437 48.247 -18.239 1.00 0.00 O ATOM 523 CB MET A 35 74.854 48.511 -21.246 1.00 0.00 C ATOM 524 CG MET A 35 76.201 48.540 -21.995 1.00 0.00 C ATOM 525 SD MET A 35 76.268 50.040 -22.995 1.00 0.00 S ATOM 526 CE MET A 35 77.855 49.807 -23.811 1.00 0.00 C ATOM 0 H MET A 35 72.749 48.177 -19.939 1.00 0.00 H new ATOM 0 HA MET A 35 74.930 46.379 -20.865 1.00 0.00 H new ATOM 0 HB2 MET A 35 74.049 48.549 -21.980 1.00 0.00 H new ATOM 0 HB3 MET A 35 74.775 49.413 -20.640 1.00 0.00 H new ATOM 0 HG2 MET A 35 77.029 48.520 -21.286 1.00 0.00 H new ATOM 0 HG3 MET A 35 76.302 47.658 -22.628 1.00 0.00 H new ATOM 0 HE1 MET A 35 78.060 50.660 -24.457 1.00 0.00 H new ATOM 0 HE2 MET A 35 78.641 49.723 -23.061 1.00 0.00 H new ATOM 0 HE3 MET A 35 77.826 48.897 -24.410 1.00 0.00 H new ATOM 536 N VAL A 36 76.324 46.258 -18.821 1.00 0.00 N ATOM 537 CA VAL A 36 77.252 46.176 -17.650 1.00 0.00 C ATOM 538 C VAL A 36 78.655 46.645 -18.156 1.00 0.00 C ATOM 539 O VAL A 36 79.339 45.913 -18.879 1.00 0.00 O ATOM 540 CB VAL A 36 77.258 44.741 -17.013 1.00 0.00 C ATOM 541 CG1 VAL A 36 78.228 44.603 -15.813 1.00 0.00 C ATOM 542 CG2 VAL A 36 75.873 44.269 -16.512 1.00 0.00 C ATOM 0 H VAL A 36 76.371 45.449 -19.440 1.00 0.00 H new ATOM 0 HA VAL A 36 76.926 46.825 -16.837 1.00 0.00 H new ATOM 0 HB VAL A 36 77.586 44.117 -17.845 1.00 0.00 H new ATOM 0 HG11 VAL A 36 78.181 43.587 -15.422 1.00 0.00 H new ATOM 0 HG12 VAL A 36 79.245 44.819 -16.140 1.00 0.00 H new ATOM 0 HG13 VAL A 36 77.942 45.306 -15.031 1.00 0.00 H new ATOM 0 HG21 VAL A 36 75.961 43.270 -16.086 1.00 0.00 H new ATOM 0 HG22 VAL A 36 75.508 44.957 -15.750 1.00 0.00 H new ATOM 0 HG23 VAL A 36 75.172 44.247 -17.347 1.00 0.00 H new ATOM 552 N GLY A 37 79.061 47.874 -17.792 1.00 0.00 N ATOM 553 CA GLY A 37 80.309 48.488 -18.323 1.00 0.00 C ATOM 554 C GLY A 37 80.084 49.353 -19.580 1.00 0.00 C ATOM 555 O GLY A 37 80.227 48.873 -20.707 1.00 0.00 O ATOM 0 H GLY A 37 78.552 48.466 -17.136 1.00 0.00 H new ATOM 0 HA2 GLY A 37 80.761 49.103 -17.545 1.00 0.00 H new ATOM 0 HA3 GLY A 37 81.021 47.697 -18.559 1.00 0.00 H new ATOM 559 N GLY A 38 79.744 50.629 -19.374 1.00 0.00 N ATOM 560 CA GLY A 38 79.496 51.573 -20.490 1.00 0.00 C ATOM 561 C GLY A 38 78.937 52.910 -19.985 1.00 0.00 C ATOM 562 O GLY A 38 79.699 53.812 -19.632 1.00 0.00 O ATOM 0 H GLY A 38 79.632 51.041 -18.448 1.00 0.00 H new ATOM 0 HA2 GLY A 38 80.425 51.748 -21.033 1.00 0.00 H new ATOM 0 HA3 GLY A 38 78.794 51.128 -21.195 1.00 0.00 H new ATOM 566 N VAL A 39 77.604 53.019 -19.951 1.00 0.00 N ATOM 567 CA VAL A 39 76.890 54.194 -19.367 1.00 0.00 C ATOM 568 C VAL A 39 75.713 53.568 -18.547 1.00 0.00 C ATOM 569 O VAL A 39 74.734 53.093 -19.135 1.00 0.00 O ATOM 570 CB VAL A 39 76.443 55.221 -20.473 1.00 0.00 C ATOM 571 CG1 VAL A 39 75.647 56.423 -19.912 1.00 0.00 C ATOM 572 CG2 VAL A 39 77.612 55.817 -21.297 1.00 0.00 C ATOM 0 H VAL A 39 76.978 52.305 -20.323 1.00 0.00 H new ATOM 0 HA VAL A 39 77.524 54.801 -18.720 1.00 0.00 H new ATOM 0 HB VAL A 39 75.812 54.607 -21.116 1.00 0.00 H new ATOM 0 HG11 VAL A 39 75.371 57.090 -20.729 1.00 0.00 H new ATOM 0 HG12 VAL A 39 74.745 56.063 -19.417 1.00 0.00 H new ATOM 0 HG13 VAL A 39 76.263 56.964 -19.194 1.00 0.00 H new ATOM 0 HG21 VAL A 39 77.218 56.514 -22.036 1.00 0.00 H new ATOM 0 HG22 VAL A 39 78.296 56.343 -20.631 1.00 0.00 H new ATOM 0 HG23 VAL A 39 78.146 55.014 -21.805 1.00 0.00 H new ATOM 582 N VAL A 40 75.842 53.519 -17.207 1.00 0.00 N ATOM 583 CA VAL A 40 74.800 52.945 -16.304 1.00 0.00 C ATOM 584 C VAL A 40 73.838 54.069 -15.820 1.00 0.00 C ATOM 585 O VAL A 40 74.218 54.909 -14.970 1.00 0.00 O ATOM 586 CB VAL A 40 75.473 52.046 -15.201 1.00 0.00 C ATOM 587 CG1 VAL A 40 76.316 52.783 -14.131 1.00 0.00 C ATOM 588 CG2 VAL A 40 74.464 51.128 -14.476 1.00 0.00 C ATOM 589 OXT VAL A 40 72.689 54.119 -16.318 1.00 0.00 O ATOM 0 H VAL A 40 76.662 53.871 -16.713 1.00 0.00 H new ATOM 0 HA VAL A 40 74.144 52.252 -16.831 1.00 0.00 H new ATOM 0 HB VAL A 40 76.170 51.458 -15.798 1.00 0.00 H new ATOM 0 HG11 VAL A 40 76.727 52.058 -13.428 1.00 0.00 H new ATOM 0 HG12 VAL A 40 77.131 53.320 -14.616 1.00 0.00 H new ATOM 0 HG13 VAL A 40 75.684 53.491 -13.594 1.00 0.00 H new ATOM 0 HG21 VAL A 40 74.987 50.533 -13.727 1.00 0.00 H new ATOM 0 HG22 VAL A 40 73.703 51.737 -13.989 1.00 0.00 H new ATOM 0 HG23 VAL A 40 73.990 50.465 -15.200 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 46.397 42.192 2.171 1.00 0.00 C HETATM 601 CG9 23Y A 101 47.370 41.321 1.644 1.00 0.00 C HETATM 602 CG8 23Y A 101 46.978 40.152 0.983 1.00 0.00 C HETATM 603 OG2 23Y A 101 46.630 43.373 2.827 1.00 0.00 O HETATM 604 CG3 23Y A 101 45.340 44.034 2.974 1.00 0.00 C HETATM 605 CG5 23Y A 101 45.013 41.867 2.050 1.00 0.00 C HETATM 606 CG6 23Y A 101 44.608 40.642 1.407 1.00 0.00 C HETATM 607 CG7 23Y A 101 45.624 39.832 0.876 1.00 0.00 C HETATM 608 CG4 23Y A 101 44.217 42.959 2.769 1.00 0.00 C HETATM 609 CB1 23Y A 101 45.826 44.405 5.473 1.00 0.00 C HETATM 610 CB2 23Y A 101 45.718 45.157 6.643 1.00 0.00 C HETATM 611 CB3 23Y A 101 44.996 46.346 6.641 1.00 0.00 C HETATM 612 OB3 23Y A 101 44.876 47.084 7.789 1.00 0.00 O HETATM 613 CB4 23Y A 101 44.390 46.793 5.472 1.00 0.00 C HETATM 614 CB5 23Y A 101 44.502 46.048 4.299 1.00 0.00 C HETATM 615 CB6 23Y A 101 45.222 44.846 4.288 1.00 0.00 C HETATM 616 CC1 23Y A 101 41.803 43.750 2.909 1.00 0.00 C HETATM 617 CC2 23Y A 101 40.628 44.251 2.358 1.00 0.00 C HETATM 618 OC2 23Y A 101 39.533 44.445 3.157 1.00 0.00 O HETATM 619 CC3 23Y A 101 40.569 44.552 1.001 1.00 0.00 C HETATM 620 CC4 23Y A 101 41.682 44.345 0.191 1.00 0.00 C HETATM 621 OC4 23Y A 101 41.626 44.632 -1.146 1.00 0.00 O HETATM 622 CC5 23Y A 101 42.858 43.840 0.740 1.00 0.00 C HETATM 623 CC6 23Y A 101 42.930 43.530 2.106 1.00 0.00 C HETATM 624 CD1 23Y A 101 43.124 40.244 1.312 1.00 0.00 C HETATM 625 CD2 23Y A 101 42.581 39.176 0.689 1.00 0.00 C HETATM 626 CE1 23Y A 101 38.736 39.193 0.933 1.00 0.00 C HETATM 627 CE2 23Y A 101 38.430 37.984 0.314 1.00 0.00 C HETATM 628 OE2 23Y A 101 37.128 37.576 0.212 1.00 0.00 O HETATM 629 CE3 23Y A 101 39.447 37.187 -0.196 1.00 0.00 C HETATM 630 CE4 23Y A 101 40.776 37.586 -0.074 1.00 0.00 C HETATM 631 CE5 23Y A 101 41.103 38.796 0.558 1.00 0.00 C HETATM 632 CE6 23Y A 101 40.062 39.601 1.042 1.00 0.00 C HETATM 633 CF5 23Y A 101 51.172 40.628 -0.565 1.00 0.00 C HETATM 634 OF 23Y A 101 49.766 40.522 -0.205 1.00 0.00 O HETATM 635 CF1 23Y A 101 49.293 39.272 0.394 1.00 0.00 C HETATM 636 OF1 23Y A 101 47.840 39.242 0.367 1.00 0.00 O HETATM 637 CF2 23Y A 101 49.809 38.008 -0.370 1.00 0.00 C HETATM 638 OF2 23Y A 101 50.642 37.211 0.474 1.00 0.00 O HETATM 639 CF3 23Y A 101 50.563 38.338 -1.683 1.00 0.00 C HETATM 640 OF3 23Y A 101 49.586 38.707 -2.656 1.00 0.00 O HETATM 641 CF4 23Y A 101 51.593 39.495 -1.562 1.00 0.00 C HETATM 642 OF4 23Y A 101 52.864 38.960 -1.192 1.00 0.00 O HETATM 643 CF6 23Y A 101 51.366 42.047 -1.128 1.00 0.00 C HETATM 644 OF6 23Y A 101 52.742 42.316 -1.396 1.00 0.00 O HETATM 0 HOF4 23Y A 101 53.116 38.252 -1.821 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 50.032 38.924 -3.501 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 50.953 36.425 -0.022 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 37.091 36.712 -0.249 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 42.491 44.430 -1.560 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 38.795 44.801 2.620 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 44.341 47.885 7.609 1.00 0.00 H new HETATM 0 HF62 23Y A 101 50.786 42.159 -2.044 1.00 0.00 H new HETATM 0 HF61 23Y A 101 50.982 42.778 -0.417 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 48.429 41.558 1.751 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 45.344 38.915 0.358 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 43.738 42.562 3.664 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 45.224 44.799 2.207 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 52.834 43.224 -1.754 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 51.824 40.484 0.296 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 51.643 39.970 -2.542 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 51.134 37.451 -1.956 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 48.916 37.449 -0.650 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 49.679 39.244 1.413 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 40.294 40.558 1.509 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 41.569 36.953 -0.473 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 39.205 36.247 -0.693 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 37.938 39.819 1.332 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 43.288 38.494 0.217 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 42.421 40.910 1.812 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 43.729 43.684 0.103 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 39.650 44.951 0.571 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 41.847 43.527 3.975 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 44.026 46.403 3.385 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 43.827 47.726 5.473 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 46.199 44.813 7.559 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 46.384 43.469 5.481 1.00 0.00 H new HETATM 677 CG1 23Y A 102 56.948 49.213 -29.368 1.00 0.00 C HETATM 678 CG9 23Y A 102 58.051 50.091 -29.345 1.00 0.00 C HETATM 679 CG8 23Y A 102 58.979 50.021 -28.300 1.00 0.00 C HETATM 680 OG2 23Y A 102 55.965 49.158 -30.321 1.00 0.00 O HETATM 681 CG3 23Y A 102 55.167 47.970 -30.043 1.00 0.00 C HETATM 682 CG5 23Y A 102 56.773 48.268 -28.313 1.00 0.00 C HETATM 683 CG6 23Y A 102 57.704 48.225 -27.215 1.00 0.00 C HETATM 684 CG7 23Y A 102 58.796 49.105 -27.264 1.00 0.00 C HETATM 685 CG4 23Y A 102 55.474 47.504 -28.579 1.00 0.00 C HETATM 686 CB1 23Y A 102 53.033 49.399 -30.103 1.00 0.00 C HETATM 687 CB2 23Y A 102 51.677 49.565 -30.379 1.00 0.00 C HETATM 688 CB3 23Y A 102 50.937 48.502 -30.890 1.00 0.00 C HETATM 689 OB3 23Y A 102 49.605 48.659 -31.164 1.00 0.00 O HETATM 690 CB4 23Y A 102 51.548 47.274 -31.125 1.00 0.00 C HETATM 691 CB5 23Y A 102 52.904 47.107 -30.852 1.00 0.00 C HETATM 692 CB6 23Y A 102 53.661 48.170 -30.341 1.00 0.00 C HETATM 693 CC1 23Y A 102 56.496 45.136 -28.866 1.00 0.00 C HETATM 694 CC2 23Y A 102 56.445 43.758 -28.673 1.00 0.00 C HETATM 695 OC2 23Y A 102 57.467 42.959 -29.111 1.00 0.00 O HETATM 696 CC3 23Y A 102 55.354 43.184 -28.030 1.00 0.00 C HETATM 697 CC4 23Y A 102 54.311 43.985 -27.576 1.00 0.00 C HETATM 698 OC4 23Y A 102 53.233 43.421 -26.948 1.00 0.00 O HETATM 699 CC5 23Y A 102 54.361 45.364 -27.761 1.00 0.00 C HETATM 700 CC6 23Y A 102 55.456 45.957 -28.403 1.00 0.00 C HETATM 701 CD1 23Y A 102 57.488 47.265 -26.032 1.00 0.00 C HETATM 702 CD2 23Y A 102 58.269 47.079 -24.949 1.00 0.00 C HETATM 703 CE1 23Y A 102 56.828 44.389 -22.590 1.00 0.00 C HETATM 704 CE2 23Y A 102 57.768 44.422 -21.563 1.00 0.00 C HETATM 705 OE2 23Y A 102 57.635 43.611 -20.472 1.00 0.00 O HETATM 706 CE3 23Y A 102 58.855 45.285 -21.640 1.00 0.00 C HETATM 707 CE4 23Y A 102 59.001 46.127 -22.736 1.00 0.00 C HETATM 708 CE5 23Y A 102 58.059 46.117 -23.776 1.00 0.00 C HETATM 709 CE6 23Y A 102 56.971 45.231 -23.690 1.00 0.00 C HETATM 710 CF5 23Y A 102 61.170 52.337 -31.433 1.00 0.00 C HETATM 711 OF 23Y A 102 60.715 51.372 -30.437 1.00 0.00 O HETATM 712 CF1 23Y A 102 60.535 51.873 -29.078 1.00 0.00 C HETATM 713 OF1 23Y A 102 60.136 50.794 -28.191 1.00 0.00 O HETATM 714 CF2 23Y A 102 61.885 52.438 -28.562 1.00 0.00 C HETATM 715 OF2 23Y A 102 61.711 53.082 -27.303 1.00 0.00 O HETATM 716 CF3 23Y A 102 62.503 53.451 -29.555 1.00 0.00 C HETATM 717 OF3 23Y A 102 63.815 53.777 -29.108 1.00 0.00 O HETATM 718 CF4 23Y A 102 62.557 52.898 -31.004 1.00 0.00 C HETATM 719 OF4 23Y A 102 62.973 53.933 -31.893 1.00 0.00 O HETATM 720 CF6 23Y A 102 61.203 51.635 -32.802 1.00 0.00 C HETATM 721 OF6 23Y A 102 59.890 51.219 -33.174 1.00 0.00 O HETATM 0 HOF4 23Y A 102 63.846 54.277 -31.609 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 64.161 54.530 -29.631 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 62.572 53.431 -26.992 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 58.382 43.766 -19.857 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 52.598 44.123 -26.694 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 57.268 42.025 -28.892 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 49.242 47.819 -31.516 1.00 0.00 H new HETATM 0 HF62 23Y A 102 61.605 52.311 -33.556 1.00 0.00 H new HETATM 0 HF61 23Y A 102 61.868 50.772 -32.761 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 58.181 50.824 -30.141 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 59.531 49.071 -26.460 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 54.724 47.734 -27.822 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 55.451 47.169 -30.726 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 59.923 50.775 -34.047 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 60.494 53.189 -31.510 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 63.276 52.080 -31.043 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 61.871 54.339 -29.580 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 62.562 51.590 -28.458 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 59.766 52.645 -29.091 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 56.233 45.203 -24.491 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 59.856 46.802 -22.788 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 59.594 45.301 -20.839 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 55.981 43.705 -22.533 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 59.168 47.694 -24.902 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 56.585 46.656 -26.075 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 53.541 45.987 -27.403 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 55.316 42.105 -27.881 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 57.349 45.580 -29.380 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 53.379 46.144 -31.037 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 50.966 46.443 -31.523 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 51.196 50.526 -30.195 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 53.609 50.232 -29.699 1.00 0.00 H new