USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=19 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= -0.0374 X(o=-0.037,f=0) 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 180:sc= 0 (180deg=0) 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 126:sc= 0.0636 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot -99:sc= 0.102 USER MOD Single : A 101 23Y OF3 : rot 63:sc= 0.0182 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0.0993 USER MOD Single : A 101 23Y OF6 : rot 32:sc= 0.00669 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 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 38:sc= 0.0319 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 22.709 42.566 24.831 1.00 0.00 N ATOM 2 CA ASP A 1 23.563 42.011 25.913 1.00 0.00 C ATOM 3 C ASP A 1 24.878 41.361 25.358 1.00 0.00 C ATOM 4 O ASP A 1 25.962 41.875 25.641 1.00 0.00 O ATOM 5 CB ASP A 1 22.662 41.116 26.799 1.00 0.00 C ATOM 6 CG ASP A 1 23.314 40.746 28.125 1.00 0.00 C ATOM 7 OD1 ASP A 1 23.527 41.657 28.951 1.00 0.00 O ATOM 8 OD2 ASP A 1 23.632 39.559 28.328 1.00 0.00 O ATOM 0 H1 ASP A 1 21.852 42.985 25.245 1.00 0.00 H new ATOM 0 H2 ASP A 1 23.236 43.298 24.313 1.00 0.00 H new ATOM 0 H3 ASP A 1 22.440 41.804 24.176 1.00 0.00 H new ATOM 0 HA ASP A 1 23.965 42.793 26.557 1.00 0.00 H new ATOM 0 HB2 ASP A 1 21.723 41.634 26.994 1.00 0.00 H new ATOM 0 HB3 ASP A 1 22.416 40.205 26.254 1.00 0.00 H new ATOM 15 N ALA A 2 24.802 40.288 24.540 1.00 0.00 N ATOM 16 CA ALA A 2 25.999 39.665 23.920 1.00 0.00 C ATOM 17 C ALA A 2 26.438 40.365 22.593 1.00 0.00 C ATOM 18 O ALA A 2 25.626 40.567 21.683 1.00 0.00 O ATOM 19 CB ALA A 2 25.649 38.184 23.679 1.00 0.00 C ATOM 0 H ALA A 2 23.924 39.833 24.292 1.00 0.00 H new ATOM 0 HA ALA A 2 26.854 39.772 24.588 1.00 0.00 H new ATOM 0 HB1 ALA A 2 26.500 37.679 23.222 1.00 0.00 H new ATOM 0 HB2 ALA A 2 25.411 37.707 24.630 1.00 0.00 H new ATOM 0 HB3 ALA A 2 24.788 38.117 23.014 1.00 0.00 H new ATOM 25 N GLU A 3 27.732 40.709 22.494 1.00 0.00 N ATOM 26 CA GLU A 3 28.334 41.304 21.267 1.00 0.00 C ATOM 27 C GLU A 3 29.729 40.648 21.054 1.00 0.00 C ATOM 28 O GLU A 3 30.669 40.881 21.823 1.00 0.00 O ATOM 29 CB GLU A 3 28.473 42.845 21.380 1.00 0.00 C ATOM 30 CG GLU A 3 27.153 43.644 21.290 1.00 0.00 C ATOM 31 CD GLU A 3 27.360 45.147 21.372 1.00 0.00 C ATOM 32 OE1 GLU A 3 27.417 45.675 22.502 1.00 0.00 O ATOM 33 OE2 GLU A 3 27.441 45.804 20.314 1.00 0.00 O ATOM 0 H GLU A 3 28.399 40.587 23.256 1.00 0.00 H new ATOM 0 HA GLU A 3 27.681 41.110 20.416 1.00 0.00 H new ATOM 0 HB2 GLU A 3 28.955 43.080 22.329 1.00 0.00 H new ATOM 0 HB3 GLU A 3 29.140 43.190 20.590 1.00 0.00 H new ATOM 0 HG2 GLU A 3 26.652 43.403 20.352 1.00 0.00 H new ATOM 0 HG3 GLU A 3 26.489 43.330 22.096 1.00 0.00 H new ATOM 40 N PHE A 4 29.851 39.791 20.027 1.00 0.00 N ATOM 41 CA PHE A 4 31.084 38.990 19.789 1.00 0.00 C ATOM 42 C PHE A 4 31.304 38.880 18.249 1.00 0.00 C ATOM 43 O PHE A 4 30.439 38.373 17.526 1.00 0.00 O ATOM 44 CB PHE A 4 30.988 37.581 20.453 1.00 0.00 C ATOM 45 CG PHE A 4 30.872 37.557 21.993 1.00 0.00 C ATOM 46 CD1 PHE A 4 32.014 37.600 22.799 1.00 0.00 C ATOM 47 CD2 PHE A 4 29.608 37.548 22.596 1.00 0.00 C ATOM 48 CE1 PHE A 4 31.893 37.633 24.188 1.00 0.00 C ATOM 49 CE2 PHE A 4 29.490 37.592 23.983 1.00 0.00 C ATOM 50 CZ PHE A 4 30.631 37.630 24.778 1.00 0.00 C ATOM 0 H PHE A 4 29.114 39.628 19.341 1.00 0.00 H new ATOM 0 HA PHE A 4 31.938 39.487 20.248 1.00 0.00 H new ATOM 0 HB2 PHE A 4 30.123 37.065 20.037 1.00 0.00 H new ATOM 0 HB3 PHE A 4 31.870 37.007 20.167 1.00 0.00 H new ATOM 0 HD1 PHE A 4 32.993 37.608 22.344 1.00 0.00 H new ATOM 0 HD2 PHE A 4 28.720 37.507 21.982 1.00 0.00 H new ATOM 0 HE1 PHE A 4 32.778 37.661 24.806 1.00 0.00 H new ATOM 0 HE2 PHE A 4 28.512 37.597 24.442 1.00 0.00 H new ATOM 0 HZ PHE A 4 30.538 37.657 25.854 1.00 0.00 H new ATOM 60 N ARG A 5 32.459 39.351 17.747 1.00 0.00 N ATOM 61 CA ARG A 5 32.820 39.246 16.302 1.00 0.00 C ATOM 62 C ARG A 5 34.284 38.730 16.136 1.00 0.00 C ATOM 63 O ARG A 5 35.213 39.236 16.773 1.00 0.00 O ATOM 64 CB ARG A 5 32.512 40.560 15.523 1.00 0.00 C ATOM 65 CG ARG A 5 33.248 41.863 15.936 1.00 0.00 C ATOM 66 CD ARG A 5 32.849 43.071 15.062 1.00 0.00 C ATOM 67 NE ARG A 5 33.564 44.287 15.539 1.00 0.00 N ATOM 68 CZ ARG A 5 33.536 45.487 14.953 1.00 0.00 C ATOM 69 NH1 ARG A 5 32.830 45.764 13.883 1.00 0.00 N ATOM 70 NH2 ARG A 5 34.252 46.442 15.474 1.00 0.00 N ATOM 0 H ARG A 5 33.169 39.812 18.316 1.00 0.00 H new ATOM 0 HA ARG A 5 32.179 38.497 15.837 1.00 0.00 H new ATOM 0 HB2 ARG A 5 32.728 40.378 14.470 1.00 0.00 H new ATOM 0 HB3 ARG A 5 31.441 40.747 15.601 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.027 42.086 16.980 1.00 0.00 H new ATOM 0 HG3 ARG A 5 34.324 41.707 15.864 1.00 0.00 H new ATOM 0 HD2 ARG A 5 33.097 42.876 14.019 1.00 0.00 H new ATOM 0 HD3 ARG A 5 31.771 43.228 15.110 1.00 0.00 H new ATOM 0 HE ARG A 5 34.124 44.196 16.387 1.00 0.00 H new ATOM 0 HH11 ARG A 5 32.257 45.040 13.448 1.00 0.00 H new ATOM 0 HH12 ARG A 5 32.854 46.703 13.485 1.00 0.00 H new ATOM 0 HH21 ARG A 5 34.813 46.262 16.307 1.00 0.00 H new ATOM 0 HH22 ARG A 5 34.252 47.369 15.049 1.00 0.00 H new ATOM 84 N HIS A 6 34.466 37.711 15.279 1.00 0.00 N ATOM 85 CA HIS A 6 35.796 37.104 14.985 1.00 0.00 C ATOM 86 C HIS A 6 35.939 36.951 13.440 1.00 0.00 C ATOM 87 O HIS A 6 35.099 36.317 12.788 1.00 0.00 O ATOM 88 CB HIS A 6 35.932 35.723 15.689 1.00 0.00 C ATOM 89 CG HIS A 6 36.126 35.780 17.204 1.00 0.00 C ATOM 90 ND1 HIS A 6 37.364 35.930 17.812 1.00 0.00 N ATOM 91 CD2 HIS A 6 35.105 35.701 18.167 1.00 0.00 C ATOM 92 CE1 HIS A 6 36.967 35.935 19.123 1.00 0.00 C ATOM 93 NE2 HIS A 6 35.639 35.803 19.439 1.00 0.00 N ATOM 0 H HIS A 6 33.700 37.277 14.764 1.00 0.00 H new ATOM 0 HA HIS A 6 36.589 37.748 15.365 1.00 0.00 H new ATOM 0 HB2 HIS A 6 35.040 35.135 15.475 1.00 0.00 H new ATOM 0 HB3 HIS A 6 36.777 35.191 15.251 1.00 0.00 H new ATOM 0 HD2 HIS A 6 34.055 35.578 17.946 1.00 0.00 H new ATOM 0 HE1 HIS A 6 37.700 36.043 19.908 1.00 0.00 H new ATOM 0 HE2 HIS A 6 35.178 35.785 20.349 1.00 0.00 H new ATOM 101 N ASP A 7 37.010 37.517 12.862 1.00 0.00 N ATOM 102 CA ASP A 7 37.285 37.431 11.400 1.00 0.00 C ATOM 103 C ASP A 7 38.134 36.161 11.070 1.00 0.00 C ATOM 104 O ASP A 7 39.211 35.942 11.630 1.00 0.00 O ATOM 105 CB ASP A 7 38.007 38.720 10.926 1.00 0.00 C ATOM 106 CG ASP A 7 37.138 39.977 10.878 1.00 0.00 C ATOM 107 OD1 ASP A 7 36.518 40.237 9.825 1.00 0.00 O ATOM 108 OD2 ASP A 7 37.073 40.708 11.891 1.00 0.00 O ATOM 0 H ASP A 7 37.711 38.046 13.381 1.00 0.00 H new ATOM 0 HA ASP A 7 36.339 37.344 10.866 1.00 0.00 H new ATOM 0 HB2 ASP A 7 38.852 38.908 11.589 1.00 0.00 H new ATOM 0 HB3 ASP A 7 38.415 38.543 9.931 1.00 0.00 H new ATOM 113 N SER A 8 37.653 35.320 10.141 1.00 0.00 N ATOM 114 CA SER A 8 38.357 34.067 9.751 1.00 0.00 C ATOM 115 C SER A 8 39.431 34.309 8.643 1.00 0.00 C ATOM 116 O SER A 8 39.164 34.949 7.618 1.00 0.00 O ATOM 117 CB SER A 8 37.315 33.027 9.279 1.00 0.00 C ATOM 118 OG SER A 8 36.432 32.652 10.338 1.00 0.00 O ATOM 0 H SER A 8 36.779 35.477 9.640 1.00 0.00 H new ATOM 0 HA SER A 8 38.890 33.691 10.625 1.00 0.00 H new ATOM 0 HB2 SER A 8 36.738 33.439 8.451 1.00 0.00 H new ATOM 0 HB3 SER A 8 37.828 32.142 8.901 1.00 0.00 H new ATOM 0 HG SER A 8 35.785 31.995 10.007 1.00 0.00 H new ATOM 124 N GLY A 9 40.644 33.762 8.835 1.00 0.00 N ATOM 125 CA GLY A 9 41.762 33.946 7.871 1.00 0.00 C ATOM 126 C GLY A 9 42.633 35.179 8.169 1.00 0.00 C ATOM 127 O GLY A 9 43.605 35.088 8.922 1.00 0.00 O ATOM 0 H GLY A 9 40.883 33.189 9.644 1.00 0.00 H new ATOM 0 HA2 GLY A 9 42.391 33.056 7.882 1.00 0.00 H new ATOM 0 HA3 GLY A 9 41.353 34.035 6.865 1.00 0.00 H new ATOM 131 N TYR A 10 42.283 36.321 7.562 1.00 0.00 N ATOM 132 CA TYR A 10 42.955 37.620 7.839 1.00 0.00 C ATOM 133 C TYR A 10 42.257 38.384 9.015 1.00 0.00 C ATOM 134 O TYR A 10 41.119 38.842 8.885 1.00 0.00 O ATOM 135 CB TYR A 10 43.104 38.433 6.515 1.00 0.00 C ATOM 136 CG TYR A 10 41.830 38.922 5.792 1.00 0.00 C ATOM 137 CD1 TYR A 10 41.277 40.167 6.109 1.00 0.00 C ATOM 138 CD2 TYR A 10 41.208 38.126 4.824 1.00 0.00 C ATOM 139 CE1 TYR A 10 40.118 40.608 5.475 1.00 0.00 C ATOM 140 CE2 TYR A 10 40.045 38.564 4.193 1.00 0.00 C ATOM 141 CZ TYR A 10 39.504 39.806 4.518 1.00 0.00 C ATOM 142 OH TYR A 10 38.354 40.234 3.913 1.00 0.00 O ATOM 0 H TYR A 10 41.536 36.382 6.871 1.00 0.00 H new ATOM 0 HA TYR A 10 43.970 37.448 8.198 1.00 0.00 H new ATOM 0 HB2 TYR A 10 43.716 39.308 6.733 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.666 37.818 5.812 1.00 0.00 H new ATOM 0 HD1 TYR A 10 41.752 40.791 6.851 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.631 37.167 4.564 1.00 0.00 H new ATOM 0 HE1 TYR A 10 39.697 41.570 5.726 1.00 0.00 H new ATOM 0 HE2 TYR A 10 39.564 37.941 3.453 1.00 0.00 H new ATOM 0 HH TYR A 10 38.053 39.560 3.269 1.00 0.00 H new ATOM 152 N GLU A 11 42.952 38.528 10.157 1.00 0.00 N ATOM 153 CA GLU A 11 42.442 39.301 11.327 1.00 0.00 C ATOM 154 C GLU A 11 43.564 40.246 11.869 1.00 0.00 C ATOM 155 O GLU A 11 44.312 39.916 12.793 1.00 0.00 O ATOM 156 CB GLU A 11 41.744 38.377 12.370 1.00 0.00 C ATOM 157 CG GLU A 11 42.577 37.301 13.115 1.00 0.00 C ATOM 158 CD GLU A 11 41.780 36.485 14.124 1.00 0.00 C ATOM 159 OE1 GLU A 11 41.609 36.952 15.270 1.00 0.00 O ATOM 160 OE2 GLU A 11 41.358 35.358 13.791 1.00 0.00 O ATOM 0 H GLU A 11 43.875 38.120 10.305 1.00 0.00 H new ATOM 0 HA GLU A 11 41.636 39.969 11.022 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.291 39.020 13.125 1.00 0.00 H new ATOM 0 HB3 GLU A 11 40.930 37.864 11.858 1.00 0.00 H new ATOM 0 HG2 GLU A 11 43.015 36.624 12.382 1.00 0.00 H new ATOM 0 HG3 GLU A 11 43.403 37.790 13.631 1.00 0.00 H new ATOM 167 N VAL A 12 43.694 41.435 11.252 1.00 0.00 N ATOM 168 CA VAL A 12 44.672 42.485 11.670 1.00 0.00 C ATOM 169 C VAL A 12 44.020 43.878 11.388 1.00 0.00 C ATOM 170 O VAL A 12 43.759 44.232 10.234 1.00 0.00 O ATOM 171 CB VAL A 12 46.116 42.365 11.052 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.941 41.196 11.635 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.204 42.296 9.510 1.00 0.00 C ATOM 0 H VAL A 12 43.128 41.706 10.448 1.00 0.00 H new ATOM 0 HA VAL A 12 44.865 42.345 12.734 1.00 0.00 H new ATOM 0 HB VAL A 12 46.545 43.321 11.352 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.924 41.174 11.164 1.00 0.00 H new ATOM 0 HG12 VAL A 12 47.057 41.333 12.710 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.425 40.255 11.443 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.248 42.215 9.208 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.655 41.425 9.153 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.771 43.199 9.080 1.00 0.00 H new ATOM 183 N HIS A 13 43.748 44.672 12.441 1.00 0.00 N ATOM 184 CA HIS A 13 43.115 46.016 12.292 1.00 0.00 C ATOM 185 C HIS A 13 44.143 47.144 11.934 1.00 0.00 C ATOM 186 O HIS A 13 44.014 47.762 10.874 1.00 0.00 O ATOM 187 CB HIS A 13 42.245 46.275 13.555 1.00 0.00 C ATOM 188 CG HIS A 13 41.299 47.472 13.447 1.00 0.00 C ATOM 189 ND1 HIS A 13 41.619 48.746 13.897 1.00 0.00 N ATOM 190 CD2 HIS A 13 40.006 47.447 12.894 1.00 0.00 C ATOM 191 CE1 HIS A 13 40.459 49.395 13.555 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.436 48.706 12.959 1.00 0.00 N ATOM 0 H HIS A 13 43.953 44.415 13.407 1.00 0.00 H new ATOM 0 HA HIS A 13 42.455 46.034 11.425 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.656 45.382 13.763 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.905 46.427 14.409 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.528 46.572 12.479 1.00 0.00 H new ATOM 0 HE1 HIS A 13 40.353 50.451 13.756 1.00 0.00 H new ATOM 0 HE2 HIS A 13 38.518 49.028 12.652 1.00 0.00 H new ATOM 200 N HIS A 14 45.156 47.407 12.785 1.00 0.00 N ATOM 201 CA HIS A 14 46.236 48.385 12.479 1.00 0.00 C ATOM 202 C HIS A 14 47.393 47.735 11.649 1.00 0.00 C ATOM 203 O HIS A 14 48.037 46.775 12.084 1.00 0.00 O ATOM 204 CB HIS A 14 46.710 49.098 13.778 1.00 0.00 C ATOM 205 CG HIS A 14 47.396 48.261 14.866 1.00 0.00 C ATOM 206 ND1 HIS A 14 46.725 47.698 15.943 1.00 0.00 N ATOM 207 CD2 HIS A 14 48.771 47.977 14.933 1.00 0.00 C ATOM 208 CE1 HIS A 14 47.789 47.105 16.576 1.00 0.00 C ATOM 209 NE2 HIS A 14 49.051 47.217 16.052 1.00 0.00 N ATOM 0 H HIS A 14 45.254 46.957 13.695 1.00 0.00 H new ATOM 0 HA HIS A 14 45.832 49.164 11.832 1.00 0.00 H new ATOM 0 HB2 HIS A 14 47.398 49.892 13.488 1.00 0.00 H new ATOM 0 HB3 HIS A 14 45.841 49.578 14.228 1.00 0.00 H new ATOM 0 HD2 HIS A 14 49.504 48.306 14.212 1.00 0.00 H new ATOM 0 HE1 HIS A 14 47.632 46.549 17.489 1.00 0.00 H new ATOM 0 HE2 HIS A 14 49.939 46.847 16.390 1.00 0.00 H new ATOM 217 N GLN A 15 47.673 48.285 10.457 1.00 0.00 N ATOM 218 CA GLN A 15 48.777 47.802 9.584 1.00 0.00 C ATOM 219 C GLN A 15 50.080 48.611 9.892 1.00 0.00 C ATOM 220 O GLN A 15 50.336 49.665 9.301 1.00 0.00 O ATOM 221 CB GLN A 15 48.253 47.888 8.124 1.00 0.00 C ATOM 222 CG GLN A 15 49.159 47.252 7.038 1.00 0.00 C ATOM 223 CD GLN A 15 48.585 47.399 5.623 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.710 48.427 4.968 1.00 0.00 O ATOM 225 NE2 GLN A 15 47.929 46.393 5.102 1.00 0.00 N ATOM 0 H GLN A 15 47.152 49.070 10.066 1.00 0.00 H new ATOM 0 HA GLN A 15 49.062 46.765 9.764 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.276 47.407 8.081 1.00 0.00 H new ATOM 0 HB3 GLN A 15 48.103 48.938 7.874 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.144 47.717 7.075 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.297 46.194 7.261 1.00 0.00 H new ATOM 0 HE21 GLN A 15 47.815 45.529 5.632 1.00 0.00 H new ATOM 0 HE22 GLN A 15 47.532 46.473 4.166 1.00 0.00 H new ATOM 234 N LYS A 16 50.903 48.111 10.835 1.00 0.00 N ATOM 235 CA LYS A 16 52.220 48.730 11.178 1.00 0.00 C ATOM 236 C LYS A 16 53.373 47.971 10.427 1.00 0.00 C ATOM 237 O LYS A 16 54.152 47.215 11.012 1.00 0.00 O ATOM 238 CB LYS A 16 52.306 48.766 12.734 1.00 0.00 C ATOM 239 CG LYS A 16 53.480 49.548 13.380 1.00 0.00 C ATOM 240 CD LYS A 16 53.287 51.082 13.458 1.00 0.00 C ATOM 241 CE LYS A 16 54.468 51.783 14.163 1.00 0.00 C ATOM 242 NZ LYS A 16 54.242 53.255 14.227 1.00 0.00 N ATOM 0 H LYS A 16 50.687 47.277 11.381 1.00 0.00 H new ATOM 0 HA LYS A 16 52.328 49.759 10.835 1.00 0.00 H new ATOM 0 HB2 LYS A 16 51.375 49.190 13.110 1.00 0.00 H new ATOM 0 HB3 LYS A 16 52.354 47.737 13.090 1.00 0.00 H new ATOM 0 HG2 LYS A 16 53.638 49.166 14.389 1.00 0.00 H new ATOM 0 HG3 LYS A 16 54.388 49.341 12.814 1.00 0.00 H new ATOM 0 HD2 LYS A 16 53.177 51.484 12.451 1.00 0.00 H new ATOM 0 HD3 LYS A 16 52.363 51.304 13.993 1.00 0.00 H new ATOM 0 HE2 LYS A 16 54.586 51.384 15.170 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.394 51.575 13.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.047 53.709 14.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.152 53.635 13.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 53.369 53.449 14.758 1.00 0.00 H new ATOM 256 N LEU A 17 53.435 48.182 9.101 1.00 0.00 N ATOM 257 CA LEU A 17 54.392 47.520 8.167 1.00 0.00 C ATOM 258 C LEU A 17 54.378 48.396 6.876 1.00 0.00 C ATOM 259 O LEU A 17 53.306 48.658 6.314 1.00 0.00 O ATOM 260 CB LEU A 17 54.002 46.029 7.886 1.00 0.00 C ATOM 261 CG LEU A 17 55.057 45.125 7.174 1.00 0.00 C ATOM 262 CD1 LEU A 17 54.796 43.634 7.462 1.00 0.00 C ATOM 263 CD2 LEU A 17 55.101 45.291 5.643 1.00 0.00 C ATOM 0 H LEU A 17 52.809 48.833 8.626 1.00 0.00 H new ATOM 0 HA LEU A 17 55.394 47.461 8.591 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.749 45.563 8.839 1.00 0.00 H new ATOM 0 HB3 LEU A 17 53.096 46.028 7.280 1.00 0.00 H new ATOM 0 HG LEU A 17 56.012 45.453 7.584 1.00 0.00 H new ATOM 0 HD11 LEU A 17 55.546 43.028 6.953 1.00 0.00 H new ATOM 0 HD12 LEU A 17 54.853 43.455 8.536 1.00 0.00 H new ATOM 0 HD13 LEU A 17 53.804 43.362 7.101 1.00 0.00 H new ATOM 0 HD21 LEU A 17 55.860 44.628 5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 17 54.128 45.039 5.222 1.00 0.00 H new ATOM 0 HD23 LEU A 17 55.347 46.324 5.396 1.00 0.00 H new ATOM 275 N VAL A 18 55.550 48.843 6.381 1.00 0.00 N ATOM 276 CA VAL A 18 55.634 49.626 5.104 1.00 0.00 C ATOM 277 C VAL A 18 55.230 48.764 3.854 1.00 0.00 C ATOM 278 O VAL A 18 55.974 47.884 3.410 1.00 0.00 O ATOM 279 CB VAL A 18 57.000 50.376 4.910 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.193 51.559 5.887 1.00 0.00 C ATOM 281 CG2 VAL A 18 58.279 49.505 4.932 1.00 0.00 C ATOM 0 H VAL A 18 56.451 48.684 6.832 1.00 0.00 H new ATOM 0 HA VAL A 18 54.890 50.418 5.195 1.00 0.00 H new ATOM 0 HB VAL A 18 56.892 50.741 3.889 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.156 52.033 5.699 1.00 0.00 H new ATOM 0 HG12 VAL A 18 56.395 52.287 5.739 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.163 51.192 6.913 1.00 0.00 H new ATOM 0 HG21 VAL A 18 59.154 50.139 4.788 1.00 0.00 H new ATOM 0 HG22 VAL A 18 58.355 48.995 5.892 1.00 0.00 H new ATOM 0 HG23 VAL A 18 58.230 48.767 4.132 1.00 0.00 H new ATOM 291 N PHE A 19 54.020 49.004 3.310 1.00 0.00 N ATOM 292 CA PHE A 19 53.464 48.201 2.188 1.00 0.00 C ATOM 293 C PHE A 19 54.166 48.530 0.829 1.00 0.00 C ATOM 294 O PHE A 19 54.357 49.697 0.470 1.00 0.00 O ATOM 295 CB PHE A 19 51.926 48.445 2.136 1.00 0.00 C ATOM 296 CG PHE A 19 51.127 47.442 1.279 1.00 0.00 C ATOM 297 CD1 PHE A 19 50.911 47.684 -0.083 1.00 0.00 C ATOM 298 CD2 PHE A 19 50.609 46.276 1.856 1.00 0.00 C ATOM 299 CE1 PHE A 19 50.200 46.769 -0.857 1.00 0.00 C ATOM 300 CE2 PHE A 19 49.890 45.366 1.082 1.00 0.00 C ATOM 301 CZ PHE A 19 49.689 45.613 -0.274 1.00 0.00 C ATOM 0 H PHE A 19 53.402 49.750 3.628 1.00 0.00 H new ATOM 0 HA PHE A 19 53.656 47.142 2.361 1.00 0.00 H new ATOM 0 HB2 PHE A 19 51.536 48.419 3.154 1.00 0.00 H new ATOM 0 HB3 PHE A 19 51.747 49.449 1.752 1.00 0.00 H new ATOM 0 HD1 PHE A 19 51.298 48.585 -0.536 1.00 0.00 H new ATOM 0 HD2 PHE A 19 50.767 46.080 2.906 1.00 0.00 H new ATOM 0 HE1 PHE A 19 50.045 46.957 -1.909 1.00 0.00 H new ATOM 0 HE2 PHE A 19 49.489 44.470 1.533 1.00 0.00 H new ATOM 0 HZ PHE A 19 49.136 44.906 -0.874 1.00 0.00 H new ATOM 311 N PHE A 20 54.511 47.485 0.062 1.00 0.00 N ATOM 312 CA PHE A 20 55.115 47.648 -1.287 1.00 0.00 C ATOM 313 C PHE A 20 53.992 47.735 -2.367 1.00 0.00 C ATOM 314 O PHE A 20 53.232 46.784 -2.578 1.00 0.00 O ATOM 315 CB PHE A 20 56.102 46.482 -1.576 1.00 0.00 C ATOM 316 CG PHE A 20 57.416 46.514 -0.772 1.00 0.00 C ATOM 317 CD1 PHE A 20 58.529 47.205 -1.263 1.00 0.00 C ATOM 318 CD2 PHE A 20 57.507 45.853 0.459 1.00 0.00 C ATOM 319 CE1 PHE A 20 59.716 47.233 -0.533 1.00 0.00 C ATOM 320 CE2 PHE A 20 58.693 45.886 1.188 1.00 0.00 C ATOM 321 CZ PHE A 20 59.797 46.574 0.691 1.00 0.00 C ATOM 0 H PHE A 20 54.385 46.513 0.345 1.00 0.00 H new ATOM 0 HA PHE A 20 55.683 48.578 -1.321 1.00 0.00 H new ATOM 0 HB2 PHE A 20 55.594 45.539 -1.372 1.00 0.00 H new ATOM 0 HB3 PHE A 20 56.346 46.490 -2.638 1.00 0.00 H new ATOM 0 HD1 PHE A 20 58.468 47.719 -2.211 1.00 0.00 H new ATOM 0 HD2 PHE A 20 56.654 45.315 0.845 1.00 0.00 H new ATOM 0 HE1 PHE A 20 60.573 47.766 -0.917 1.00 0.00 H new ATOM 0 HE2 PHE A 20 58.757 45.378 2.139 1.00 0.00 H new ATOM 0 HZ PHE A 20 60.717 46.597 1.256 1.00 0.00 H new ATOM 331 N ALA A 21 53.903 48.882 -3.058 1.00 0.00 N ATOM 332 CA ALA A 21 52.964 49.071 -4.194 1.00 0.00 C ATOM 333 C ALA A 21 53.384 48.323 -5.504 1.00 0.00 C ATOM 334 O ALA A 21 54.568 48.022 -5.707 1.00 0.00 O ATOM 335 CB ALA A 21 52.890 50.600 -4.391 1.00 0.00 C ATOM 0 H ALA A 21 54.472 49.704 -2.854 1.00 0.00 H new ATOM 0 HA ALA A 21 51.993 48.631 -3.966 1.00 0.00 H new ATOM 0 HB1 ALA A 21 52.214 50.828 -5.215 1.00 0.00 H new ATOM 0 HB2 ALA A 21 52.520 51.067 -3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 21 53.884 50.986 -4.619 1.00 0.00 H new ATOM 341 N GLU A 22 52.422 48.037 -6.410 1.00 0.00 N ATOM 342 CA GLU A 22 52.711 47.330 -7.701 1.00 0.00 C ATOM 343 C GLU A 22 53.398 48.213 -8.815 1.00 0.00 C ATOM 344 O GLU A 22 52.883 48.435 -9.914 1.00 0.00 O ATOM 345 CB GLU A 22 51.464 46.502 -8.131 1.00 0.00 C ATOM 346 CG GLU A 22 50.193 47.246 -8.625 1.00 0.00 C ATOM 347 CD GLU A 22 49.054 46.310 -9.016 1.00 0.00 C ATOM 348 OE1 GLU A 22 49.024 45.854 -10.179 1.00 0.00 O ATOM 349 OE2 GLU A 22 48.181 46.040 -8.165 1.00 0.00 O ATOM 0 H GLU A 22 51.440 48.279 -6.282 1.00 0.00 H new ATOM 0 HA GLU A 22 53.513 46.613 -7.527 1.00 0.00 H new ATOM 0 HB2 GLU A 22 51.778 45.826 -8.926 1.00 0.00 H new ATOM 0 HB3 GLU A 22 51.173 45.883 -7.282 1.00 0.00 H new ATOM 0 HG2 GLU A 22 49.847 47.918 -7.840 1.00 0.00 H new ATOM 0 HG3 GLU A 22 50.455 47.865 -9.483 1.00 0.00 H new ATOM 356 N ASP A 23 54.618 48.670 -8.492 1.00 0.00 N ATOM 357 CA ASP A 23 55.538 49.407 -9.394 1.00 0.00 C ATOM 358 C ASP A 23 56.943 49.259 -8.724 1.00 0.00 C ATOM 359 O ASP A 23 57.268 49.940 -7.743 1.00 0.00 O ATOM 360 CB ASP A 23 55.107 50.886 -9.591 1.00 0.00 C ATOM 361 CG ASP A 23 55.877 51.609 -10.699 1.00 0.00 C ATOM 362 OD1 ASP A 23 55.459 51.519 -11.873 1.00 0.00 O ATOM 363 OD2 ASP A 23 56.903 52.256 -10.402 1.00 0.00 O ATOM 0 H ASP A 23 55.013 48.535 -7.561 1.00 0.00 H new ATOM 0 HA ASP A 23 55.537 49.005 -10.407 1.00 0.00 H new ATOM 0 HB2 ASP A 23 54.042 50.917 -9.821 1.00 0.00 H new ATOM 0 HB3 ASP A 23 55.247 51.424 -8.653 1.00 0.00 H new ATOM 368 N VAL A 24 57.749 48.300 -9.207 1.00 0.00 N ATOM 369 CA VAL A 24 59.109 48.026 -8.656 1.00 0.00 C ATOM 370 C VAL A 24 59.999 47.762 -9.911 1.00 0.00 C ATOM 371 O VAL A 24 59.927 46.695 -10.531 1.00 0.00 O ATOM 372 CB VAL A 24 59.139 46.856 -7.604 1.00 0.00 C ATOM 373 CG1 VAL A 24 60.553 46.608 -7.022 1.00 0.00 C ATOM 374 CG2 VAL A 24 58.197 47.048 -6.389 1.00 0.00 C ATOM 0 H VAL A 24 57.490 47.691 -9.983 1.00 0.00 H new ATOM 0 HA VAL A 24 59.481 48.868 -8.073 1.00 0.00 H new ATOM 0 HB VAL A 24 58.796 46.006 -8.194 1.00 0.00 H new ATOM 0 HG11 VAL A 24 60.512 45.790 -6.302 1.00 0.00 H new ATOM 0 HG12 VAL A 24 61.238 46.347 -7.829 1.00 0.00 H new ATOM 0 HG13 VAL A 24 60.905 47.512 -6.525 1.00 0.00 H new ATOM 0 HG21 VAL A 24 58.287 46.192 -5.720 1.00 0.00 H new ATOM 0 HG22 VAL A 24 58.473 47.957 -5.854 1.00 0.00 H new ATOM 0 HG23 VAL A 24 57.167 47.130 -6.736 1.00 0.00 H new ATOM 384 N GLY A 25 60.819 48.752 -10.290 1.00 0.00 N ATOM 385 CA GLY A 25 61.661 48.671 -11.509 1.00 0.00 C ATOM 386 C GLY A 25 62.942 49.500 -11.359 1.00 0.00 C ATOM 387 O GLY A 25 63.004 50.652 -11.791 1.00 0.00 O ATOM 0 H GLY A 25 60.923 49.625 -9.773 1.00 0.00 H new ATOM 0 HA2 GLY A 25 61.920 47.631 -11.706 1.00 0.00 H new ATOM 0 HA3 GLY A 25 61.094 49.027 -12.369 1.00 0.00 H new ATOM 391 N SER A 26 63.962 48.898 -10.735 1.00 0.00 N ATOM 392 CA SER A 26 65.268 49.561 -10.494 1.00 0.00 C ATOM 393 C SER A 26 66.265 49.334 -11.668 1.00 0.00 C ATOM 394 O SER A 26 66.377 48.219 -12.196 1.00 0.00 O ATOM 395 CB SER A 26 65.841 49.022 -9.160 1.00 0.00 C ATOM 396 OG SER A 26 66.148 47.625 -9.224 1.00 0.00 O ATOM 0 H SER A 26 63.915 47.943 -10.381 1.00 0.00 H new ATOM 0 HA SER A 26 65.118 50.639 -10.431 1.00 0.00 H new ATOM 0 HB2 SER A 26 66.743 49.578 -8.904 1.00 0.00 H new ATOM 0 HB3 SER A 26 65.121 49.197 -8.361 1.00 0.00 H new ATOM 0 HG SER A 26 66.508 47.329 -8.362 1.00 0.00 H new ATOM 402 N ASN A 27 67.046 50.370 -12.019 1.00 0.00 N ATOM 403 CA ASN A 27 68.087 50.266 -13.082 1.00 0.00 C ATOM 404 C ASN A 27 69.357 49.522 -12.544 1.00 0.00 C ATOM 405 O ASN A 27 70.283 50.131 -12.002 1.00 0.00 O ATOM 406 CB ASN A 27 68.393 51.682 -13.647 1.00 0.00 C ATOM 407 CG ASN A 27 67.292 52.300 -14.520 1.00 0.00 C ATOM 408 OD1 ASN A 27 67.219 52.074 -15.721 1.00 0.00 O ATOM 409 ND2 ASN A 27 66.407 53.092 -13.963 1.00 0.00 N ATOM 0 H ASN A 27 66.984 51.293 -11.588 1.00 0.00 H new ATOM 0 HA ASN A 27 67.717 49.661 -13.910 1.00 0.00 H new ATOM 0 HB2 ASN A 27 68.588 52.353 -12.810 1.00 0.00 H new ATOM 0 HB3 ASN A 27 69.310 51.629 -14.234 1.00 0.00 H new ATOM 0 HD21 ASN A 27 65.670 53.511 -14.530 1.00 0.00 H new ATOM 0 HD22 ASN A 27 66.456 53.289 -12.963 1.00 0.00 H new ATOM 416 N LYS A 28 69.352 48.183 -12.674 1.00 0.00 N ATOM 417 CA LYS A 28 70.438 47.295 -12.175 1.00 0.00 C ATOM 418 C LYS A 28 71.354 46.786 -13.334 1.00 0.00 C ATOM 419 O LYS A 28 70.891 46.478 -14.437 1.00 0.00 O ATOM 420 CB LYS A 28 69.834 46.159 -11.294 1.00 0.00 C ATOM 421 CG LYS A 28 68.864 45.130 -11.940 1.00 0.00 C ATOM 422 CD LYS A 28 68.319 44.120 -10.899 1.00 0.00 C ATOM 423 CE LYS A 28 67.397 43.010 -11.446 1.00 0.00 C ATOM 424 NZ LYS A 28 66.014 43.509 -11.694 1.00 0.00 N ATOM 0 H LYS A 28 68.593 47.676 -13.130 1.00 0.00 H new ATOM 0 HA LYS A 28 71.104 47.870 -11.532 1.00 0.00 H new ATOM 0 HB2 LYS A 28 70.666 45.600 -10.864 1.00 0.00 H new ATOM 0 HB3 LYS A 28 69.306 46.632 -10.466 1.00 0.00 H new ATOM 0 HG2 LYS A 28 68.031 45.658 -12.405 1.00 0.00 H new ATOM 0 HG3 LYS A 28 69.382 44.591 -12.733 1.00 0.00 H new ATOM 0 HD2 LYS A 28 69.167 43.648 -10.403 1.00 0.00 H new ATOM 0 HD3 LYS A 28 67.772 44.675 -10.137 1.00 0.00 H new ATOM 0 HE2 LYS A 28 67.813 42.617 -12.374 1.00 0.00 H new ATOM 0 HE3 LYS A 28 67.363 42.183 -10.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 65.426 42.734 -12.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 65.607 43.861 -10.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 66.043 44.281 -12.391 1.00 0.00 H new ATOM 438 N GLY A 29 72.665 46.687 -13.060 1.00 0.00 N ATOM 439 CA GLY A 29 73.661 46.245 -14.070 1.00 0.00 C ATOM 440 C GLY A 29 74.947 45.710 -13.417 1.00 0.00 C ATOM 441 O GLY A 29 75.078 44.502 -13.200 1.00 0.00 O ATOM 0 H GLY A 29 73.068 46.906 -12.149 1.00 0.00 H new ATOM 0 HA2 GLY A 29 73.222 45.468 -14.696 1.00 0.00 H new ATOM 0 HA3 GLY A 29 73.908 47.080 -14.725 1.00 0.00 H new ATOM 445 N ALA A 30 75.882 46.618 -13.095 1.00 0.00 N ATOM 446 CA ALA A 30 77.121 46.270 -12.357 1.00 0.00 C ATOM 447 C ALA A 30 76.924 46.266 -10.807 1.00 0.00 C ATOM 448 O ALA A 30 76.393 47.221 -10.230 1.00 0.00 O ATOM 449 CB ALA A 30 78.192 47.295 -12.776 1.00 0.00 C ATOM 0 H ALA A 30 75.808 47.607 -13.333 1.00 0.00 H new ATOM 0 HA ALA A 30 77.422 45.253 -12.609 1.00 0.00 H new ATOM 0 HB1 ALA A 30 79.126 47.079 -12.257 1.00 0.00 H new ATOM 0 HB2 ALA A 30 78.353 47.234 -13.852 1.00 0.00 H new ATOM 0 HB3 ALA A 30 77.856 48.299 -12.516 1.00 0.00 H new ATOM 455 N ILE A 31 77.380 45.194 -10.138 1.00 0.00 N ATOM 456 CA ILE A 31 77.330 45.074 -8.650 1.00 0.00 C ATOM 457 C ILE A 31 78.738 44.624 -8.128 1.00 0.00 C ATOM 458 O ILE A 31 79.233 43.553 -8.493 1.00 0.00 O ATOM 459 CB ILE A 31 76.093 44.209 -8.198 1.00 0.00 C ATOM 460 CG1 ILE A 31 75.813 44.333 -6.670 1.00 0.00 C ATOM 461 CG2 ILE A 31 76.128 42.718 -8.630 1.00 0.00 C ATOM 462 CD1 ILE A 31 74.341 44.150 -6.260 1.00 0.00 C ATOM 0 H ILE A 31 77.794 44.384 -10.600 1.00 0.00 H new ATOM 0 HA ILE A 31 77.144 46.035 -8.171 1.00 0.00 H new ATOM 0 HB ILE A 31 75.261 44.648 -8.748 1.00 0.00 H new ATOM 0 HG12 ILE A 31 76.415 43.592 -6.145 1.00 0.00 H new ATOM 0 HG13 ILE A 31 76.149 45.314 -6.333 1.00 0.00 H new ATOM 0 HG21 ILE A 31 75.232 42.213 -8.269 1.00 0.00 H new ATOM 0 HG22 ILE A 31 76.166 42.655 -9.718 1.00 0.00 H new ATOM 0 HG23 ILE A 31 77.010 42.237 -8.207 1.00 0.00 H new ATOM 0 HD11 ILE A 31 74.249 44.254 -5.179 1.00 0.00 H new ATOM 0 HD12 ILE A 31 73.730 44.907 -6.751 1.00 0.00 H new ATOM 0 HD13 ILE A 31 74.000 43.159 -6.559 1.00 0.00 H new ATOM 474 N ILE A 32 79.398 45.451 -7.287 1.00 0.00 N ATOM 475 CA ILE A 32 80.724 45.103 -6.682 1.00 0.00 C ATOM 476 C ILE A 32 80.533 44.208 -5.411 1.00 0.00 C ATOM 477 O ILE A 32 79.840 44.588 -4.460 1.00 0.00 O ATOM 478 CB ILE A 32 81.653 46.343 -6.395 1.00 0.00 C ATOM 479 CG1 ILE A 32 81.063 47.446 -5.462 1.00 0.00 C ATOM 480 CG2 ILE A 32 82.205 46.971 -7.700 1.00 0.00 C ATOM 481 CD1 ILE A 32 82.097 48.201 -4.603 1.00 0.00 C ATOM 0 H ILE A 32 79.043 46.365 -7.006 1.00 0.00 H new ATOM 0 HA ILE A 32 81.259 44.529 -7.438 1.00 0.00 H new ATOM 0 HB ILE A 32 82.473 45.907 -5.824 1.00 0.00 H new ATOM 0 HG12 ILE A 32 80.526 48.170 -6.076 1.00 0.00 H new ATOM 0 HG13 ILE A 32 80.331 46.985 -4.799 1.00 0.00 H new ATOM 0 HG21 ILE A 32 82.840 47.822 -7.454 1.00 0.00 H new ATOM 0 HG22 ILE A 32 82.789 46.228 -8.243 1.00 0.00 H new ATOM 0 HG23 ILE A 32 81.375 47.305 -8.322 1.00 0.00 H new ATOM 0 HD11 ILE A 32 81.588 48.945 -3.991 1.00 0.00 H new ATOM 0 HD12 ILE A 32 82.618 47.495 -3.957 1.00 0.00 H new ATOM 0 HD13 ILE A 32 82.817 48.698 -5.253 1.00 0.00 H new ATOM 493 N GLY A 33 81.174 43.025 -5.380 1.00 0.00 N ATOM 494 CA GLY A 33 81.119 42.126 -4.196 1.00 0.00 C ATOM 495 C GLY A 33 82.194 42.420 -3.131 1.00 0.00 C ATOM 496 O GLY A 33 83.194 41.705 -3.041 1.00 0.00 O ATOM 0 H GLY A 33 81.734 42.665 -6.152 1.00 0.00 H new ATOM 0 HA2 GLY A 33 80.135 42.209 -3.736 1.00 0.00 H new ATOM 0 HA3 GLY A 33 81.228 41.095 -4.531 1.00 0.00 H new ATOM 500 N LEU A 34 81.965 43.462 -2.318 1.00 0.00 N ATOM 501 CA LEU A 34 82.881 43.845 -1.209 1.00 0.00 C ATOM 502 C LEU A 34 82.418 43.148 0.111 1.00 0.00 C ATOM 503 O LEU A 34 81.352 43.459 0.654 1.00 0.00 O ATOM 504 CB LEU A 34 82.896 45.400 -1.123 1.00 0.00 C ATOM 505 CG LEU A 34 83.967 46.044 -0.197 1.00 0.00 C ATOM 506 CD1 LEU A 34 85.381 46.025 -0.811 1.00 0.00 C ATOM 507 CD2 LEU A 34 83.592 47.503 0.121 1.00 0.00 C ATOM 0 H LEU A 34 81.147 44.066 -2.402 1.00 0.00 H new ATOM 0 HA LEU A 34 83.903 43.510 -1.384 1.00 0.00 H new ATOM 0 HB2 LEU A 34 83.037 45.794 -2.130 1.00 0.00 H new ATOM 0 HB3 LEU A 34 81.913 45.730 -0.786 1.00 0.00 H new ATOM 0 HG LEU A 34 83.984 45.442 0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 34 86.084 46.488 -0.119 1.00 0.00 H new ATOM 0 HD12 LEU A 34 85.682 44.994 -0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 34 85.378 46.579 -1.750 1.00 0.00 H new ATOM 0 HD21 LEU A 34 84.351 47.941 0.770 1.00 0.00 H new ATOM 0 HD22 LEU A 34 83.534 48.074 -0.806 1.00 0.00 H new ATOM 0 HD23 LEU A 34 82.625 47.529 0.624 1.00 0.00 H new ATOM 519 N MET A 35 83.224 42.201 0.625 1.00 0.00 N ATOM 520 CA MET A 35 82.929 41.504 1.908 1.00 0.00 C ATOM 521 C MET A 35 83.518 42.311 3.106 1.00 0.00 C ATOM 522 O MET A 35 84.732 42.525 3.195 1.00 0.00 O ATOM 523 CB MET A 35 83.500 40.058 1.888 1.00 0.00 C ATOM 524 CG MET A 35 82.771 39.047 0.979 1.00 0.00 C ATOM 525 SD MET A 35 81.090 38.752 1.569 1.00 0.00 S ATOM 526 CE MET A 35 80.566 37.515 0.368 1.00 0.00 C ATOM 0 H MET A 35 84.088 41.895 0.177 1.00 0.00 H new ATOM 0 HA MET A 35 81.848 41.441 2.030 1.00 0.00 H new ATOM 0 HB2 MET A 35 84.544 40.107 1.577 1.00 0.00 H new ATOM 0 HB3 MET A 35 83.489 39.672 2.907 1.00 0.00 H new ATOM 0 HG2 MET A 35 82.742 39.425 -0.043 1.00 0.00 H new ATOM 0 HG3 MET A 35 83.323 38.108 0.956 1.00 0.00 H new ATOM 0 HE1 MET A 35 79.540 37.213 0.580 1.00 0.00 H new ATOM 0 HE2 MET A 35 80.620 37.937 -0.636 1.00 0.00 H new ATOM 0 HE3 MET A 35 81.221 36.646 0.432 1.00 0.00 H new ATOM 536 N VAL A 36 82.650 42.734 4.039 1.00 0.00 N ATOM 537 CA VAL A 36 83.077 43.425 5.293 1.00 0.00 C ATOM 538 C VAL A 36 82.940 42.367 6.436 1.00 0.00 C ATOM 539 O VAL A 36 81.832 42.057 6.886 1.00 0.00 O ATOM 540 CB VAL A 36 82.258 44.744 5.524 1.00 0.00 C ATOM 541 CG1 VAL A 36 82.634 45.475 6.835 1.00 0.00 C ATOM 542 CG2 VAL A 36 82.402 45.779 4.380 1.00 0.00 C ATOM 0 H VAL A 36 81.640 42.614 3.959 1.00 0.00 H new ATOM 0 HA VAL A 36 84.110 43.770 5.248 1.00 0.00 H new ATOM 0 HB VAL A 36 81.230 44.384 5.570 1.00 0.00 H new ATOM 0 HG11 VAL A 36 82.032 46.378 6.934 1.00 0.00 H new ATOM 0 HG12 VAL A 36 82.446 44.819 7.685 1.00 0.00 H new ATOM 0 HG13 VAL A 36 83.690 45.744 6.812 1.00 0.00 H new ATOM 0 HG21 VAL A 36 81.807 46.663 4.612 1.00 0.00 H new ATOM 0 HG22 VAL A 36 83.449 46.063 4.276 1.00 0.00 H new ATOM 0 HG23 VAL A 36 82.051 45.340 3.446 1.00 0.00 H new ATOM 552 N GLY A 37 84.070 41.794 6.876 1.00 0.00 N ATOM 553 CA GLY A 37 84.064 40.718 7.898 1.00 0.00 C ATOM 554 C GLY A 37 85.484 40.294 8.301 1.00 0.00 C ATOM 555 O GLY A 37 86.062 40.864 9.230 1.00 0.00 O ATOM 0 H GLY A 37 85.000 42.051 6.546 1.00 0.00 H new ATOM 0 HA2 GLY A 37 83.524 41.061 8.781 1.00 0.00 H new ATOM 0 HA3 GLY A 37 83.525 39.854 7.510 1.00 0.00 H new ATOM 559 N GLY A 38 86.055 39.312 7.586 1.00 0.00 N ATOM 560 CA GLY A 38 87.463 38.887 7.807 1.00 0.00 C ATOM 561 C GLY A 38 88.497 39.713 7.019 1.00 0.00 C ATOM 562 O GLY A 38 88.906 39.314 5.927 1.00 0.00 O ATOM 0 H GLY A 38 85.573 38.794 6.851 1.00 0.00 H new ATOM 0 HA2 GLY A 38 87.691 38.958 8.871 1.00 0.00 H new ATOM 0 HA3 GLY A 38 87.563 37.838 7.529 1.00 0.00 H new ATOM 566 N VAL A 39 88.923 40.850 7.590 1.00 0.00 N ATOM 567 CA VAL A 39 89.967 41.726 6.978 1.00 0.00 C ATOM 568 C VAL A 39 91.381 41.311 7.516 1.00 0.00 C ATOM 569 O VAL A 39 91.826 41.765 8.575 1.00 0.00 O ATOM 570 CB VAL A 39 89.536 43.233 7.110 1.00 0.00 C ATOM 571 CG1 VAL A 39 89.517 43.833 8.536 1.00 0.00 C ATOM 572 CG2 VAL A 39 90.350 44.171 6.193 1.00 0.00 C ATOM 0 H VAL A 39 88.566 41.197 8.480 1.00 0.00 H new ATOM 0 HA VAL A 39 90.059 41.588 5.901 1.00 0.00 H new ATOM 0 HB VAL A 39 88.496 43.184 6.789 1.00 0.00 H new ATOM 0 HG11 VAL A 39 89.203 44.876 8.488 1.00 0.00 H new ATOM 0 HG12 VAL A 39 88.819 43.272 9.157 1.00 0.00 H new ATOM 0 HG13 VAL A 39 90.516 43.774 8.969 1.00 0.00 H new ATOM 0 HG21 VAL A 39 90.008 45.197 6.327 1.00 0.00 H new ATOM 0 HG22 VAL A 39 91.407 44.104 6.450 1.00 0.00 H new ATOM 0 HG23 VAL A 39 90.210 43.875 5.153 1.00 0.00 H new ATOM 582 N VAL A 40 92.052 40.394 6.796 1.00 0.00 N ATOM 583 CA VAL A 40 93.398 39.873 7.167 1.00 0.00 C ATOM 584 C VAL A 40 94.259 39.837 5.873 1.00 0.00 C ATOM 585 O VAL A 40 95.134 40.721 5.720 1.00 0.00 O ATOM 586 CB VAL A 40 93.299 38.551 8.016 1.00 0.00 C ATOM 587 CG1 VAL A 40 92.761 37.298 7.284 1.00 0.00 C ATOM 588 CG2 VAL A 40 94.633 38.182 8.701 1.00 0.00 C ATOM 589 OXT VAL A 40 94.059 38.959 4.999 1.00 0.00 O ATOM 0 H VAL A 40 91.683 39.987 5.937 1.00 0.00 H new ATOM 0 HA VAL A 40 93.925 40.529 7.860 1.00 0.00 H new ATOM 0 HB VAL A 40 92.546 38.823 8.756 1.00 0.00 H new ATOM 0 HG11 VAL A 40 92.741 36.454 7.974 1.00 0.00 H new ATOM 0 HG12 VAL A 40 91.752 37.494 6.921 1.00 0.00 H new ATOM 0 HG13 VAL A 40 93.411 37.062 6.441 1.00 0.00 H new ATOM 0 HG21 VAL A 40 94.506 37.263 9.273 1.00 0.00 H new ATOM 0 HG22 VAL A 40 95.403 38.035 7.943 1.00 0.00 H new ATOM 0 HG23 VAL A 40 94.933 38.987 9.371 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 45.572 44.241 0.749 1.00 0.00 C HETATM 601 CG9 23Y A 101 45.642 44.576 -0.609 1.00 0.00 C HETATM 602 CG8 23Y A 101 44.481 44.769 -1.347 1.00 0.00 C HETATM 603 OG2 23Y A 101 46.637 44.008 1.576 1.00 0.00 O HETATM 604 CG3 23Y A 101 46.100 43.883 2.921 1.00 0.00 C HETATM 605 CG5 23Y A 101 44.303 44.085 1.377 1.00 0.00 C HETATM 606 CG6 23Y A 101 43.089 44.253 0.617 1.00 0.00 C HETATM 607 CG7 23Y A 101 43.223 44.613 -0.737 1.00 0.00 C HETATM 608 CG4 23Y A 101 44.556 43.648 2.821 1.00 0.00 C HETATM 609 CB1 23Y A 101 47.041 43.048 5.140 1.00 0.00 C HETATM 610 CB2 23Y A 101 47.744 42.126 5.910 1.00 0.00 C HETATM 611 CB3 23Y A 101 48.244 40.968 5.324 1.00 0.00 C HETATM 612 OB3 23Y A 101 48.922 40.051 6.082 1.00 0.00 O HETATM 613 CB4 23Y A 101 48.052 40.733 3.966 1.00 0.00 C HETATM 614 CB5 23Y A 101 47.363 41.662 3.189 1.00 0.00 C HETATM 615 CB6 23Y A 101 46.855 42.833 3.768 1.00 0.00 C HETATM 616 CC1 23Y A 101 43.527 45.713 4.006 1.00 0.00 C HETATM 617 CC2 23Y A 101 42.802 46.281 5.049 1.00 0.00 C HETATM 618 OC2 23Y A 101 42.569 47.629 5.063 1.00 0.00 O HETATM 619 CC3 23Y A 101 42.311 45.478 6.073 1.00 0.00 C HETATM 620 CC4 23Y A 101 42.542 44.109 6.057 1.00 0.00 C HETATM 621 OC4 23Y A 101 42.065 43.338 7.079 1.00 0.00 O HETATM 622 CC5 23Y A 101 43.260 43.532 5.012 1.00 0.00 C HETATM 623 CC6 23Y A 101 43.756 44.328 3.970 1.00 0.00 C HETATM 624 CD1 23Y A 101 41.717 44.009 1.273 1.00 0.00 C HETATM 625 CD2 23Y A 101 40.486 44.142 0.741 1.00 0.00 C HETATM 626 CE1 23Y A 101 37.721 43.345 3.315 1.00 0.00 C HETATM 627 CE2 23Y A 101 36.583 43.525 2.534 1.00 0.00 C HETATM 628 OE2 23Y A 101 35.345 43.330 3.084 1.00 0.00 O HETATM 629 CE3 23Y A 101 36.705 43.897 1.200 1.00 0.00 C HETATM 630 CE4 23Y A 101 37.966 44.090 0.642 1.00 0.00 C HETATM 631 CE5 23Y A 101 39.125 43.911 1.413 1.00 0.00 C HETATM 632 CE6 23Y A 101 38.985 43.535 2.761 1.00 0.00 C HETATM 633 CF5 23Y A 101 42.060 44.046 -5.050 1.00 0.00 C HETATM 634 OF 23Y A 101 42.905 44.141 -3.869 1.00 0.00 O HETATM 635 CF1 23Y A 101 43.704 45.353 -3.688 1.00 0.00 C HETATM 636 OF1 23Y A 101 44.715 45.087 -2.686 1.00 0.00 O HETATM 637 CF2 23Y A 101 44.433 45.787 -5.002 1.00 0.00 C HETATM 638 OF2 23Y A 101 43.882 47.017 -5.469 1.00 0.00 O HETATM 639 CF3 23Y A 101 44.330 44.731 -6.131 1.00 0.00 C HETATM 640 OF3 23Y A 101 45.116 43.606 -5.753 1.00 0.00 O HETATM 641 CF4 23Y A 101 42.884 44.224 -6.369 1.00 0.00 C HETATM 642 OF4 23Y A 101 42.217 45.151 -7.222 1.00 0.00 O HETATM 643 CF6 23Y A 101 41.298 42.708 -4.963 1.00 0.00 C HETATM 644 OF6 23Y A 101 42.185 41.591 -4.883 1.00 0.00 O HETATM 0 HOF4 23Y A 101 42.732 45.265 -8.048 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 44.743 43.204 -4.941 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 43.237 46.836 -6.185 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 34.656 43.498 2.407 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 41.525 42.607 6.713 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 42.047 47.863 5.859 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 49.201 39.301 5.516 1.00 0.00 H new HETATM 0 HF62 23Y A 101 40.647 42.718 -4.089 1.00 0.00 H new HETATM 0 HF61 23Y A 101 40.656 42.599 -5.837 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 46.614 44.686 -1.090 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 42.324 44.776 -1.331 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 44.198 42.632 2.986 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 46.261 44.810 3.471 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 42.999 41.853 -4.404 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 41.336 44.860 -5.080 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 42.955 43.236 -6.824 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 44.673 45.207 -7.050 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 45.489 45.898 -4.754 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 43.029 46.156 -3.391 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 39.873 43.391 3.377 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 38.054 44.383 -0.404 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 35.813 44.038 0.590 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 37.623 43.055 4.361 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 40.452 44.454 -0.303 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 41.746 43.683 2.313 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 43.437 42.456 5.004 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 41.744 45.924 6.890 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 43.920 46.347 3.211 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 47.218 41.477 2.125 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 48.441 39.822 3.510 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 47.903 42.311 6.972 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 46.632 43.944 5.608 1.00 0.00 H new HETATM 677 CG1 23Y A 102 72.568 37.800 -12.274 1.00 0.00 C HETATM 678 CG9 23Y A 102 73.612 38.383 -13.021 1.00 0.00 C HETATM 679 CG8 23Y A 102 74.017 39.695 -12.752 1.00 0.00 C HETATM 680 OG2 23Y A 102 72.063 36.534 -12.423 1.00 0.00 O HETATM 681 CG3 23Y A 102 71.153 36.303 -11.307 1.00 0.00 C HETATM 682 CG5 23Y A 102 71.917 38.558 -11.256 1.00 0.00 C HETATM 683 CG6 23Y A 102 72.304 39.923 -11.007 1.00 0.00 C HETATM 684 CG7 23Y A 102 73.366 40.439 -11.767 1.00 0.00 C HETATM 685 CG4 23Y A 102 70.803 37.689 -10.666 1.00 0.00 C HETATM 686 CB1 23Y A 102 69.320 35.583 -12.959 1.00 0.00 C HETATM 687 CB2 23Y A 102 68.209 34.813 -13.296 1.00 0.00 C HETATM 688 CB3 23Y A 102 67.681 33.913 -12.376 1.00 0.00 C HETATM 689 OB3 23Y A 102 66.589 33.160 -12.716 1.00 0.00 O HETATM 690 CB4 23Y A 102 68.261 33.778 -11.118 1.00 0.00 C HETATM 691 CB5 23Y A 102 69.375 34.545 -10.780 1.00 0.00 C HETATM 692 CB6 23Y A 102 69.917 35.454 -11.698 1.00 0.00 C HETATM 693 CC1 23Y A 102 69.331 37.687 -8.585 1.00 0.00 C HETATM 694 CC2 23Y A 102 69.133 37.648 -7.208 1.00 0.00 C HETATM 695 OC2 23Y A 102 67.861 37.707 -6.704 1.00 0.00 O HETATM 696 CC3 23Y A 102 70.223 37.550 -6.349 1.00 0.00 C HETATM 697 CC4 23Y A 102 71.514 37.487 -6.866 1.00 0.00 C HETATM 698 OC4 23Y A 102 72.590 37.395 -6.025 1.00 0.00 O HETATM 699 CC5 23Y A 102 71.715 37.521 -8.243 1.00 0.00 C HETATM 700 CC6 23Y A 102 70.625 37.630 -9.120 1.00 0.00 C HETATM 701 CD1 23Y A 102 71.565 40.777 -9.963 1.00 0.00 C HETATM 702 CD2 23Y A 102 71.818 42.045 -9.584 1.00 0.00 C HETATM 703 CE1 23Y A 102 69.377 43.218 -6.840 1.00 0.00 C HETATM 704 CE2 23Y A 102 69.799 44.533 -6.666 1.00 0.00 C HETATM 705 OE2 23Y A 102 69.178 45.325 -5.740 1.00 0.00 O HETATM 706 CE3 23Y A 102 70.853 45.032 -7.423 1.00 0.00 C HETATM 707 CE4 23Y A 102 71.488 44.218 -8.356 1.00 0.00 C HETATM 708 CE5 23Y A 102 71.081 42.888 -8.539 1.00 0.00 C HETATM 709 CE6 23Y A 102 70.013 42.399 -7.768 1.00 0.00 C HETATM 710 CF5 23Y A 102 77.644 38.070 -14.810 1.00 0.00 C HETATM 711 OF 23Y A 102 76.672 38.674 -13.904 1.00 0.00 O HETATM 712 CF1 23Y A 102 75.929 39.822 -14.421 1.00 0.00 C HETATM 713 OF1 23Y A 102 75.062 40.367 -13.390 1.00 0.00 O HETATM 714 CF2 23Y A 102 76.915 40.944 -14.843 1.00 0.00 C HETATM 715 OF2 23Y A 102 76.204 41.994 -15.499 1.00 0.00 O HETATM 716 CF3 23Y A 102 78.025 40.405 -15.783 1.00 0.00 C HETATM 717 OF3 23Y A 102 79.011 41.414 -15.979 1.00 0.00 O HETATM 718 CF4 23Y A 102 78.707 39.128 -15.225 1.00 0.00 C HETATM 719 OF4 23Y A 102 79.584 38.588 -16.212 1.00 0.00 O HETATM 720 CF6 23Y A 102 78.246 36.836 -14.111 1.00 0.00 C HETATM 721 OF6 23Y A 102 78.785 37.180 -12.837 1.00 0.00 O HETATM 0 HOF4 23Y A 102 80.247 39.264 -16.466 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 79.625 41.137 -16.691 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 76.831 42.700 -15.761 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 69.591 46.214 -5.740 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 73.415 37.359 -6.552 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 67.895 37.667 -5.725 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 66.345 32.580 -11.965 1.00 0.00 H new HETATM 0 HF62 23Y A 102 77.478 36.072 -13.990 1.00 0.00 H new HETATM 0 HF61 23Y A 102 79.028 36.406 -14.736 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 74.104 37.812 -13.808 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 73.695 41.461 -11.580 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 69.823 38.105 -10.898 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 71.645 35.689 -10.553 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 78.210 37.848 -12.408 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 77.177 37.734 -15.736 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 79.281 39.394 -14.338 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 77.550 40.139 -16.728 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 77.391 41.325 -13.939 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 75.340 39.485 -15.274 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 69.680 41.369 -7.898 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 72.310 44.618 -8.950 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 71.182 46.062 -7.286 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 68.548 42.829 -6.249 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 72.654 42.533 -10.085 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 70.726 40.293 -9.464 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 72.727 37.462 -8.643 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 70.066 37.523 -5.271 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 68.473 37.762 -9.253 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 69.828 34.437 -9.794 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 67.845 33.073 -10.398 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 67.753 34.916 -14.281 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 69.728 36.291 -13.681 1.00 0.00 H new