USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 235 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 ALA N :NH3+ -111:sc= 0.0929 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -91:sc= 1.27 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.274 19.552 25.055 1.00 0.00 N ATOM 2 CA ALA A 1 16.742 19.706 25.139 1.00 0.00 C ATOM 3 C ALA A 1 17.083 21.065 25.748 1.00 0.00 C ATOM 4 O ALA A 1 16.282 21.994 25.661 1.00 0.00 O ATOM 5 CB ALA A 1 17.408 19.549 23.766 1.00 0.00 C ATOM 0 H1 ALA A 1 14.962 18.825 25.730 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.816 20.457 25.285 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.010 19.266 24.091 1.00 0.00 H new ATOM 0 HA ALA A 1 17.131 18.915 25.780 1.00 0.00 H new ATOM 0 HB1 ALA A 1 18.486 19.669 23.869 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.189 18.559 23.367 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.022 20.308 23.085 1.00 0.00 H new ATOM 13 N PHE A 2 18.261 21.204 26.356 1.00 0.00 N ATOM 14 CA PHE A 2 18.741 22.454 26.953 1.00 0.00 C ATOM 15 C PHE A 2 19.692 23.243 26.039 1.00 0.00 C ATOM 16 O PHE A 2 20.316 22.703 25.116 1.00 0.00 O ATOM 17 CB PHE A 2 19.394 22.158 28.311 1.00 0.00 C ATOM 18 CG PHE A 2 18.452 21.562 29.342 1.00 0.00 C ATOM 19 CD1 PHE A 2 17.298 22.271 29.737 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.732 20.312 29.928 1.00 0.00 C ATOM 21 CE1 PHE A 2 16.426 21.725 30.694 1.00 0.00 C ATOM 22 CE2 PHE A 2 17.860 19.772 30.890 1.00 0.00 C ATOM 23 CZ PHE A 2 16.706 20.475 31.272 1.00 0.00 C ATOM 0 H PHE A 2 18.924 20.435 26.450 1.00 0.00 H new ATOM 0 HA PHE A 2 17.873 23.098 27.095 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.227 21.472 28.158 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.811 23.083 28.709 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.084 23.236 29.302 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.618 19.767 29.638 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.539 22.267 30.986 1.00 0.00 H new ATOM 0 HE2 PHE A 2 18.079 18.813 31.337 1.00 0.00 H new ATOM 0 HZ PHE A 2 16.036 20.056 32.008 1.00 0.00 H new ATOM 33 N CYS A 3 19.794 24.542 26.318 1.00 0.00 N ATOM 34 CA CYS A 3 20.744 25.471 25.717 1.00 0.00 C ATOM 35 C CYS A 3 21.736 26.009 26.761 1.00 0.00 C ATOM 36 O CYS A 3 21.384 26.246 27.919 1.00 0.00 O ATOM 37 CB CYS A 3 19.953 26.617 25.079 1.00 0.00 C ATOM 38 SG CYS A 3 20.947 27.994 24.450 1.00 0.00 S ATOM 0 H CYS A 3 19.187 24.994 27.002 1.00 0.00 H new ATOM 0 HA CYS A 3 21.331 24.953 24.959 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.361 26.214 24.257 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.251 27.006 25.817 1.00 0.00 H new ATOM 43 N ASN A 4 22.950 26.329 26.311 1.00 0.00 N ATOM 44 CA ASN A 4 23.989 27.056 27.053 1.00 0.00 C ATOM 45 C ASN A 4 23.647 28.558 27.237 1.00 0.00 C ATOM 46 O ASN A 4 24.526 29.417 27.193 1.00 0.00 O ATOM 47 CB ASN A 4 25.321 26.837 26.313 1.00 0.00 C ATOM 48 CG ASN A 4 25.656 25.366 26.173 1.00 0.00 C ATOM 49 OD1 ASN A 4 25.321 24.718 25.189 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.284 24.786 27.164 1.00 0.00 N ATOM 0 H ASN A 4 23.254 26.076 25.371 1.00 0.00 H new ATOM 0 HA ASN A 4 24.062 26.668 28.069 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.266 27.292 25.324 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.123 27.342 26.852 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.497 23.789 27.119 1.00 0.00 H new ATOM 0 HD22 ASN A 4 26.561 25.331 27.981 1.00 0.00 H new ATOM 57 N LEU A 5 22.365 28.895 27.407 1.00 0.00 N ATOM 58 CA LEU A 5 21.798 30.248 27.345 1.00 0.00 C ATOM 59 C LEU A 5 22.563 31.277 28.186 1.00 0.00 C ATOM 60 O LEU A 5 22.900 32.350 27.684 1.00 0.00 O ATOM 61 CB LEU A 5 20.306 30.148 27.726 1.00 0.00 C ATOM 62 CG LEU A 5 19.447 31.385 27.397 1.00 0.00 C ATOM 63 CD1 LEU A 5 17.979 30.968 27.290 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.524 32.473 28.471 1.00 0.00 C ATOM 0 H LEU A 5 21.653 28.191 27.603 1.00 0.00 H new ATOM 0 HA LEU A 5 21.897 30.630 26.329 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.877 29.285 27.217 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.236 29.954 28.796 1.00 0.00 H new ATOM 0 HG LEU A 5 19.836 31.788 26.462 1.00 0.00 H new ATOM 0 HD11 LEU A 5 17.369 31.841 27.057 1.00 0.00 H new ATOM 0 HD12 LEU A 5 17.868 30.226 26.499 1.00 0.00 H new ATOM 0 HD13 LEU A 5 17.653 30.539 28.237 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.898 33.316 28.180 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.173 32.071 29.422 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.556 32.807 28.577 1.00 0.00 H new ATOM 76 N ARG A 6 22.898 30.950 29.439 1.00 0.00 N ATOM 77 CA ARG A 6 23.627 31.862 30.334 1.00 0.00 C ATOM 78 C ARG A 6 25.071 32.132 29.909 1.00 0.00 C ATOM 79 O ARG A 6 25.525 33.274 30.003 1.00 0.00 O ATOM 80 CB ARG A 6 23.534 31.347 31.782 1.00 0.00 C ATOM 81 CG ARG A 6 22.179 31.652 32.451 1.00 0.00 C ATOM 82 CD ARG A 6 21.705 33.110 32.331 1.00 0.00 C ATOM 83 NE ARG A 6 22.821 34.062 32.463 1.00 0.00 N ATOM 84 CZ ARG A 6 22.787 35.362 32.251 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.725 35.995 31.853 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.859 36.069 32.408 1.00 0.00 N ATOM 0 H ARG A 6 22.673 30.050 29.862 1.00 0.00 H new ATOM 0 HA ARG A 6 23.141 32.835 30.266 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.701 30.270 31.789 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.332 31.797 32.372 1.00 0.00 H new ATOM 0 HG2 ARG A 6 21.421 31.003 32.013 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.247 31.394 33.508 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.216 33.255 31.368 1.00 0.00 H new ATOM 0 HD3 ARG A 6 20.960 33.314 33.100 1.00 0.00 H new ATOM 0 HE ARG A 6 23.719 33.672 32.750 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.858 35.483 31.688 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.758 37.004 31.705 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.729 35.620 32.695 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.835 37.075 32.244 1.00 0.00 H new ATOM 100 N ARG A 7 25.774 31.130 29.385 1.00 0.00 N ATOM 101 CA ARG A 7 27.078 31.262 28.730 1.00 0.00 C ATOM 102 C ARG A 7 26.969 32.104 27.456 1.00 0.00 C ATOM 103 O ARG A 7 27.794 32.986 27.230 1.00 0.00 O ATOM 104 CB ARG A 7 27.599 29.847 28.425 1.00 0.00 C ATOM 105 CG ARG A 7 29.039 29.866 27.919 1.00 0.00 C ATOM 106 CD ARG A 7 29.516 28.492 27.426 1.00 0.00 C ATOM 107 NE ARG A 7 28.927 28.115 26.121 1.00 0.00 N ATOM 108 CZ ARG A 7 28.866 26.892 25.621 1.00 0.00 C ATOM 109 NH1 ARG A 7 29.248 25.830 26.260 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 28.408 26.659 24.430 1.00 0.00 N ATOM 0 H ARG A 7 25.440 30.166 29.405 1.00 0.00 H new ATOM 0 HA ARG A 7 27.778 31.779 29.386 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.539 29.236 29.326 1.00 0.00 H new ATOM 0 HB3 ARG A 7 26.958 29.378 27.679 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.124 30.588 27.107 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.696 30.208 28.719 1.00 0.00 H new ATOM 0 HD2 ARG A 7 30.603 28.499 27.341 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.259 27.736 28.168 1.00 0.00 H new ATOM 0 HE ARG A 7 28.532 28.867 25.556 1.00 0.00 H new ATOM 0 HH11 ARG A 7 29.622 25.911 27.206 1.00 0.00 H new ATOM 0 HH12 ARG A 7 29.174 24.914 25.817 1.00 0.00 H new ATOM 0 HH21 ARG A 7 28.081 27.431 23.849 1.00 0.00 H new ATOM 0 HH22 ARG A 7 28.375 25.704 24.074 1.00 0.00 H new ATOM 124 N CYS A 8 25.928 31.885 26.655 1.00 0.00 N ATOM 125 CA CYS A 8 25.699 32.629 25.418 1.00 0.00 C ATOM 126 C CYS A 8 25.397 34.114 25.689 1.00 0.00 C ATOM 127 O CYS A 8 25.995 34.984 25.058 1.00 0.00 O ATOM 128 CB CYS A 8 24.598 31.934 24.608 1.00 0.00 C ATOM 129 SG CYS A 8 25.020 30.223 24.174 1.00 0.00 S ATOM 0 H CYS A 8 25.215 31.182 26.847 1.00 0.00 H new ATOM 0 HA CYS A 8 26.612 32.626 24.822 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.671 31.941 25.182 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.412 32.500 23.696 1.00 0.00 H new ATOM 134 N GLU A 9 24.565 34.438 26.687 1.00 0.00 N ATOM 135 CA GLU A 9 24.332 35.837 27.092 1.00 0.00 C ATOM 136 C GLU A 9 25.610 36.522 27.618 1.00 0.00 C ATOM 137 O GLU A 9 25.832 37.699 27.325 1.00 0.00 O ATOM 138 CB GLU A 9 23.193 35.944 28.126 1.00 0.00 C ATOM 139 CG GLU A 9 21.792 35.826 27.489 1.00 0.00 C ATOM 140 CD GLU A 9 20.655 36.343 28.390 1.00 0.00 C ATOM 141 OE1 GLU A 9 19.515 35.817 28.311 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.863 37.303 29.164 1.00 0.00 O1- ATOM 0 H GLU A 9 24.040 33.753 27.231 1.00 0.00 H new ATOM 0 HA GLU A 9 24.029 36.369 26.190 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.314 35.161 28.875 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.271 36.898 28.647 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.781 36.382 26.551 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.602 34.781 27.243 1.00 0.00 H new ATOM 149 N LEU A 10 26.487 35.793 28.319 1.00 0.00 N ATOM 150 CA LEU A 10 27.776 36.258 28.819 1.00 0.00 C ATOM 151 C LEU A 10 28.769 36.489 27.660 1.00 0.00 C ATOM 152 O LEU A 10 29.523 37.463 27.674 1.00 0.00 O ATOM 153 CB LEU A 10 28.224 35.201 29.857 1.00 0.00 C ATOM 154 CG LEU A 10 29.727 35.120 30.121 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.258 36.369 30.828 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.072 33.888 30.955 1.00 0.00 C ATOM 0 H LEU A 10 26.304 34.819 28.561 1.00 0.00 H new ATOM 0 HA LEU A 10 27.720 37.233 29.303 1.00 0.00 H new ATOM 0 HB2 LEU A 10 27.720 35.410 30.800 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.880 34.222 29.522 1.00 0.00 H new ATOM 0 HG LEU A 10 30.207 35.047 29.145 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.330 36.265 30.994 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.070 37.246 30.208 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.752 36.487 31.786 1.00 0.00 H new ATOM 0 HD21 LEU A 10 31.148 33.855 31.128 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.552 33.939 31.912 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.763 32.989 30.421 1.00 0.00 H new ATOM 168 N SER A 11 28.753 35.644 26.625 1.00 0.00 N ATOM 169 CA SER A 11 29.554 35.857 25.413 1.00 0.00 C ATOM 170 C SER A 11 29.098 37.111 24.656 1.00 0.00 C ATOM 171 O SER A 11 29.923 37.958 24.309 1.00 0.00 O ATOM 172 CB SER A 11 29.501 34.622 24.509 1.00 0.00 C ATOM 173 OG SER A 11 30.417 34.769 23.437 1.00 0.00 O ATOM 0 H SER A 11 28.187 34.796 26.602 1.00 0.00 H new ATOM 0 HA SER A 11 30.589 36.015 25.718 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.742 33.728 25.085 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.491 34.488 24.120 1.00 0.00 H new ATOM 0 HG SER A 11 30.379 33.975 22.863 1.00 0.00 H new ATOM 179 N CYS A 12 27.787 37.314 24.490 1.00 0.00 N ATOM 180 CA CYS A 12 27.247 38.491 23.793 1.00 0.00 C ATOM 181 C CYS A 12 27.429 39.789 24.611 1.00 0.00 C ATOM 182 O CYS A 12 27.613 40.864 24.035 1.00 0.00 O ATOM 183 CB CYS A 12 25.783 38.242 23.409 1.00 0.00 C ATOM 184 SG CYS A 12 25.493 36.727 22.463 1.00 0.00 S ATOM 0 H CYS A 12 27.072 36.672 24.832 1.00 0.00 H new ATOM 0 HA CYS A 12 27.818 38.640 22.877 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.185 38.205 24.319 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.425 39.091 22.827 1.00 0.00 H new ATOM 189 N ARG A 13 27.505 39.698 25.952 1.00 0.00 N ATOM 190 CA ARG A 13 27.882 40.816 26.835 1.00 0.00 C ATOM 191 C ARG A 13 29.292 41.343 26.541 1.00 0.00 C ATOM 192 O ARG A 13 29.550 42.523 26.794 1.00 0.00 O ATOM 193 CB ARG A 13 27.738 40.364 28.303 1.00 0.00 C ATOM 194 CG ARG A 13 27.780 41.523 29.312 1.00 0.00 C ATOM 195 CD ARG A 13 27.630 41.032 30.757 1.00 0.00 C ATOM 196 NE ARG A 13 28.832 40.315 31.227 1.00 0.00 N ATOM 197 CZ ARG A 13 29.058 39.900 32.463 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.167 40.010 33.406 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.204 39.370 32.764 1.00 0.00 N ATOM 0 H ARG A 13 27.304 38.835 26.458 1.00 0.00 H new ATOM 0 HA ARG A 13 27.209 41.652 26.645 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.796 39.827 28.418 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.537 39.660 28.538 1.00 0.00 H new ATOM 0 HG2 ARG A 13 28.722 42.061 29.208 1.00 0.00 H new ATOM 0 HG3 ARG A 13 26.983 42.231 29.085 1.00 0.00 H new ATOM 0 HD2 ARG A 13 27.437 41.883 31.410 1.00 0.00 H new ATOM 0 HD3 ARG A 13 26.765 40.373 30.828 1.00 0.00 H new ATOM 0 HE ARG A 13 29.556 40.122 30.535 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.259 40.428 33.203 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.377 39.679 34.347 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.925 39.275 32.049 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.383 39.049 33.715 1.00 0.00 H new ATOM 213 N SER A 14 30.191 40.534 25.966 1.00 0.00 N ATOM 214 CA SER A 14 31.552 40.984 25.603 1.00 0.00 C ATOM 215 C SER A 14 31.550 42.093 24.535 1.00 0.00 C ATOM 216 O SER A 14 32.293 43.069 24.662 1.00 0.00 O ATOM 217 CB SER A 14 32.442 39.809 25.179 1.00 0.00 C ATOM 218 OG SER A 14 32.119 39.327 23.888 1.00 0.00 O ATOM 0 H SER A 14 30.004 39.557 25.739 1.00 0.00 H new ATOM 0 HA SER A 14 31.978 41.421 26.506 1.00 0.00 H new ATOM 0 HB2 SER A 14 33.486 40.122 25.196 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.340 39.000 25.902 1.00 0.00 H new ATOM 0 HG SER A 14 31.455 38.610 23.963 1.00 0.00 H new ATOM 224 N LEU A 15 30.657 42.006 23.541 1.00 0.00 N ATOM 225 CA LEU A 15 30.459 43.010 22.483 1.00 0.00 C ATOM 226 C LEU A 15 29.274 43.960 22.765 1.00 0.00 C ATOM 227 O LEU A 15 28.828 44.700 21.886 1.00 0.00 O ATOM 228 CB LEU A 15 30.362 42.312 21.110 1.00 0.00 C ATOM 229 CG LEU A 15 31.555 41.409 20.734 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.316 40.801 19.351 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.889 42.159 20.698 1.00 0.00 C ATOM 0 H LEU A 15 30.030 41.207 23.446 1.00 0.00 H new ATOM 0 HA LEU A 15 31.332 43.662 22.468 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.454 41.709 21.093 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.252 43.077 20.341 1.00 0.00 H new ATOM 0 HG LEU A 15 31.621 40.643 21.507 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.158 40.163 19.084 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.402 40.208 19.367 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.218 41.599 18.615 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.688 41.468 20.427 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.836 42.960 19.960 1.00 0.00 H new ATOM 0 HD23 LEU A 15 33.094 42.584 21.681 1.00 0.00 H new ATOM 243 N GLY A 16 28.754 43.940 23.998 1.00 0.00 N ATOM 244 CA GLY A 16 27.779 44.915 24.497 1.00 0.00 C ATOM 245 C GLY A 16 26.306 44.656 24.153 1.00 0.00 C ATOM 246 O GLY A 16 25.528 45.615 24.176 1.00 0.00 O ATOM 0 H GLY A 16 29.004 43.233 24.689 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.871 44.964 25.582 1.00 0.00 H new ATOM 0 HA3 GLY A 16 28.051 45.897 24.110 1.00 0.00 H new ATOM 250 N LEU A 17 25.916 43.412 23.841 1.00 0.00 N ATOM 251 CA LEU A 17 24.559 43.049 23.400 1.00 0.00 C ATOM 252 C LEU A 17 23.986 41.793 24.105 1.00 0.00 C ATOM 253 O LEU A 17 24.557 41.292 25.082 1.00 0.00 O ATOM 254 CB LEU A 17 24.507 43.012 21.854 1.00 0.00 C ATOM 255 CG LEU A 17 25.242 41.856 21.144 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.657 41.633 19.750 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.728 42.141 20.945 1.00 0.00 C ATOM 0 H LEU A 17 26.547 42.612 23.889 1.00 0.00 H new ATOM 0 HA LEU A 17 23.871 43.829 23.725 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.460 42.980 21.553 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.917 43.951 21.481 1.00 0.00 H new ATOM 0 HG LEU A 17 25.116 40.985 21.786 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.185 40.815 19.260 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.599 41.383 19.835 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.769 42.542 19.159 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.196 41.295 20.441 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.848 43.038 20.337 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.202 42.294 21.914 1.00 0.00 H new ATOM 269 N LEU A 18 22.803 41.337 23.676 1.00 0.00 N ATOM 270 CA LEU A 18 22.036 40.240 24.283 1.00 0.00 C ATOM 271 C LEU A 18 22.261 38.904 23.546 1.00 0.00 C ATOM 272 O LEU A 18 22.644 38.900 22.379 1.00 0.00 O ATOM 273 CB LEU A 18 20.562 40.685 24.343 1.00 0.00 C ATOM 274 CG LEU A 18 19.574 39.717 25.022 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.930 39.452 26.486 1.00 0.00 C ATOM 276 CD2 LEU A 18 18.176 40.328 24.975 1.00 0.00 C ATOM 0 H LEU A 18 22.334 41.738 22.864 1.00 0.00 H new ATOM 0 HA LEU A 18 22.380 40.039 25.298 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.516 41.640 24.866 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.218 40.863 23.324 1.00 0.00 H new ATOM 0 HG LEU A 18 19.620 38.770 24.484 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.203 38.764 26.918 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.926 39.012 26.544 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.915 40.391 27.040 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.467 39.652 25.453 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.178 41.283 25.501 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.883 40.487 23.937 1.00 0.00 H new ATOM 288 N GLY A 19 22.045 37.767 24.216 1.00 0.00 N ATOM 289 CA GLY A 19 22.222 36.415 23.655 1.00 0.00 C ATOM 290 C GLY A 19 20.914 35.657 23.411 1.00 0.00 C ATOM 291 O GLY A 19 19.937 35.853 24.138 1.00 0.00 O ATOM 0 H GLY A 19 21.735 37.757 25.188 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.764 36.494 22.712 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.845 35.832 24.333 1.00 0.00 H new ATOM 295 N LYS A 20 20.921 34.766 22.411 1.00 0.00 N ATOM 296 CA LYS A 20 19.816 33.881 22.004 1.00 0.00 C ATOM 297 C LYS A 20 20.300 32.466 21.677 1.00 0.00 C ATOM 298 O LYS A 20 21.406 32.275 21.175 1.00 0.00 O ATOM 299 CB LYS A 20 19.109 34.461 20.765 1.00 0.00 C ATOM 300 CG LYS A 20 18.206 35.668 21.041 1.00 0.00 C ATOM 301 CD LYS A 20 17.038 35.320 21.970 1.00 0.00 C ATOM 302 CE LYS A 20 16.010 36.447 21.941 1.00 0.00 C ATOM 303 NZ LYS A 20 14.861 36.142 22.821 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.747 34.634 21.828 1.00 0.00 H new ATOM 0 HA LYS A 20 19.127 33.821 22.846 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.866 34.751 20.036 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.509 33.675 20.306 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.798 36.467 21.488 1.00 0.00 H new ATOM 0 HG3 LYS A 20 17.816 36.050 20.098 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.576 34.384 21.656 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.401 35.171 22.987 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.478 37.379 22.259 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.660 36.598 20.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.177 36.925 22.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.402 35.265 22.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.195 36.022 23.799 1.00 0.00 H new ATOM 317 N CYS A 21 19.446 31.479 21.909 1.00 0.00 N ATOM 318 CA CYS A 21 19.677 30.079 21.564 1.00 0.00 C ATOM 319 C CYS A 21 19.154 29.721 20.165 1.00 0.00 C ATOM 320 O CYS A 21 18.099 30.221 19.760 1.00 0.00 O ATOM 321 CB CYS A 21 18.965 29.225 22.601 1.00 0.00 C ATOM 322 SG CYS A 21 19.579 29.469 24.279 1.00 0.00 S ATOM 0 H CYS A 21 18.543 31.634 22.357 1.00 0.00 H new ATOM 0 HA CYS A 21 20.752 29.897 21.556 1.00 0.00 H new ATOM 0 HB2 CYS A 21 17.899 29.451 22.576 1.00 0.00 H new ATOM 0 HB3 CYS A 21 19.074 28.174 22.332 1.00 0.00 H new ATOM 327 N ILE A 22 19.855 28.818 19.468 1.00 0.00 N ATOM 328 CA ILE A 22 19.422 28.180 18.215 1.00 0.00 C ATOM 329 C ILE A 22 19.826 26.692 18.252 1.00 0.00 C ATOM 330 O ILE A 22 20.800 26.238 17.636 1.00 0.00 O ATOM 331 CB ILE A 22 19.979 28.901 16.965 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.740 30.428 16.896 1.00 0.00 C ATOM 333 CG2 ILE A 22 19.416 28.254 15.684 1.00 0.00 C ATOM 334 CD1 ILE A 22 18.298 30.873 16.606 1.00 0.00 C ATOM 0 H ILE A 22 20.775 28.498 19.772 1.00 0.00 H new ATOM 0 HA ILE A 22 18.338 28.257 18.135 1.00 0.00 H new ATOM 0 HB ILE A 22 21.059 28.777 17.048 1.00 0.00 H new ATOM 0 HG12 ILE A 22 20.051 30.867 17.844 1.00 0.00 H new ATOM 0 HG13 ILE A 22 20.389 30.843 16.125 1.00 0.00 H new ATOM 0 HG21 ILE A 22 19.815 28.770 14.810 1.00 0.00 H new ATOM 0 HG22 ILE A 22 19.706 27.204 15.649 1.00 0.00 H new ATOM 0 HG23 ILE A 22 18.329 28.330 15.685 1.00 0.00 H new ATOM 0 HD11 ILE A 22 18.251 31.962 16.581 1.00 0.00 H new ATOM 0 HD12 ILE A 22 17.981 30.474 15.642 1.00 0.00 H new ATOM 0 HD13 ILE A 22 17.638 30.499 17.388 1.00 0.00 H new ATOM 346 N GLY A 23 19.085 25.922 19.036 1.00 0.00 N ATOM 347 CA GLY A 23 19.245 24.478 19.194 1.00 0.00 C ATOM 348 C GLY A 23 20.511 24.098 19.967 1.00 0.00 C ATOM 349 O GLY A 23 20.691 24.486 21.123 1.00 0.00 O ATOM 0 H GLY A 23 18.325 26.298 19.603 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.375 24.076 19.713 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.273 24.011 18.209 1.00 0.00 H new ATOM 353 N GLU A 24 21.408 23.333 19.341 1.00 0.00 N ATOM 354 CA GLU A 24 22.737 23.019 19.895 1.00 0.00 C ATOM 355 C GLU A 24 23.731 24.195 19.808 1.00 0.00 C ATOM 356 O GLU A 24 24.845 24.088 20.322 1.00 0.00 O ATOM 357 CB GLU A 24 23.340 21.794 19.185 1.00 0.00 C ATOM 358 CG GLU A 24 22.438 20.553 19.127 1.00 0.00 C ATOM 359 CD GLU A 24 21.792 20.173 20.462 1.00 0.00 C ATOM 360 OE1 GLU A 24 22.474 20.223 21.513 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.613 19.739 20.440 1.00 0.00 O1- ATOM 0 H GLU A 24 21.236 22.909 18.429 1.00 0.00 H new ATOM 0 HA GLU A 24 22.578 22.807 20.952 1.00 0.00 H new ATOM 0 HB2 GLU A 24 23.602 22.079 18.166 1.00 0.00 H new ATOM 0 HB3 GLU A 24 24.268 21.524 19.689 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.651 20.726 18.393 1.00 0.00 H new ATOM 0 HG3 GLU A 24 23.027 19.708 18.770 1.00 0.00 H new ATOM 368 N GLU A 25 23.351 25.302 19.162 1.00 0.00 N ATOM 369 CA GLU A 25 24.175 26.499 18.946 1.00 0.00 C ATOM 370 C GLU A 25 23.535 27.753 19.574 1.00 0.00 C ATOM 371 O GLU A 25 22.438 27.700 20.141 1.00 0.00 O ATOM 372 CB GLU A 25 24.406 26.698 17.430 1.00 0.00 C ATOM 373 CG GLU A 25 25.082 25.530 16.683 1.00 0.00 C ATOM 374 CD GLU A 25 26.581 25.380 16.976 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.304 24.774 16.143 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.072 25.844 18.030 1.00 0.00 O1- ATOM 0 H GLU A 25 22.419 25.394 18.757 1.00 0.00 H new ATOM 0 HA GLU A 25 25.135 26.351 19.441 1.00 0.00 H new ATOM 0 HB2 GLU A 25 23.442 26.893 16.960 1.00 0.00 H new ATOM 0 HB3 GLU A 25 25.015 27.591 17.291 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.576 24.602 16.949 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.945 25.671 15.611 1.00 0.00 H new ATOM 383 N CYS A 26 24.221 28.895 19.476 1.00 0.00 N ATOM 384 CA CYS A 26 23.752 30.200 19.942 1.00 0.00 C ATOM 385 C CYS A 26 24.028 31.322 18.930 1.00 0.00 C ATOM 386 O CYS A 26 24.876 31.196 18.038 1.00 0.00 O ATOM 387 CB CYS A 26 24.418 30.525 21.281 1.00 0.00 C ATOM 388 SG CYS A 26 23.704 29.704 22.723 1.00 0.00 S ATOM 0 H CYS A 26 25.149 28.936 19.056 1.00 0.00 H new ATOM 0 HA CYS A 26 22.670 30.141 20.061 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.473 30.257 21.217 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.372 31.603 21.438 1.00 0.00 H new ATOM 393 N LYS A 27 23.321 32.441 19.112 1.00 0.00 N ATOM 394 CA LYS A 27 23.489 33.729 18.414 1.00 0.00 C ATOM 395 C LYS A 27 23.420 34.900 19.407 1.00 0.00 C ATOM 396 O LYS A 27 23.152 34.704 20.594 1.00 0.00 O ATOM 397 CB LYS A 27 22.412 33.867 17.317 1.00 0.00 C ATOM 398 CG LYS A 27 22.651 32.923 16.127 1.00 0.00 C ATOM 399 CD LYS A 27 21.685 33.180 14.960 1.00 0.00 C ATOM 400 CE LYS A 27 22.087 34.436 14.179 1.00 0.00 C ATOM 401 NZ LYS A 27 21.089 34.811 13.152 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.565 32.479 19.795 1.00 0.00 H new ATOM 0 HA LYS A 27 24.472 33.754 17.945 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.432 33.661 17.748 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.393 34.897 16.960 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.676 33.040 15.776 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.544 31.891 16.461 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.679 32.319 14.292 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.670 33.294 15.342 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.217 35.266 14.874 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.051 34.268 13.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.409 35.666 12.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.982 34.032 12.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.174 34.999 13.609 1.00 0.00 H new ATOM 415 N CYS A 28 23.643 36.122 18.930 1.00 0.00 N ATOM 416 CA CYS A 28 23.376 37.351 19.688 1.00 0.00 C ATOM 417 C CYS A 28 22.279 38.185 18.999 1.00 0.00 C ATOM 418 O CYS A 28 21.957 37.945 17.834 1.00 0.00 O ATOM 419 CB CYS A 28 24.670 38.146 19.927 1.00 0.00 C ATOM 420 SG CYS A 28 26.080 37.224 20.588 1.00 0.00 S ATOM 0 H CYS A 28 24.018 36.293 17.997 1.00 0.00 H new ATOM 0 HA CYS A 28 22.996 37.081 20.673 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.972 38.597 18.982 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.446 38.963 20.613 1.00 0.00 H new ATOM 425 N VAL A 29 21.699 39.154 19.710 1.00 0.00 N ATOM 426 CA VAL A 29 20.701 40.120 19.207 1.00 0.00 C ATOM 427 C VAL A 29 20.938 41.508 19.830 1.00 0.00 C ATOM 428 O VAL A 29 21.415 41.578 20.969 1.00 0.00 O ATOM 429 CB VAL A 29 19.246 39.668 19.469 1.00 0.00 C ATOM 430 CG1 VAL A 29 18.884 38.400 18.690 1.00 0.00 C ATOM 431 CG2 VAL A 29 18.926 39.444 20.952 1.00 0.00 C ATOM 0 H VAL A 29 21.917 39.299 20.696 1.00 0.00 H new ATOM 0 HA VAL A 29 20.833 40.173 18.126 1.00 0.00 H new ATOM 0 HB VAL A 29 18.639 40.502 19.116 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.853 38.122 18.907 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.993 38.586 17.622 1.00 0.00 H new ATOM 0 HG13 VAL A 29 19.549 37.589 18.987 1.00 0.00 H new ATOM 0 HG21 VAL A 29 17.888 39.129 21.057 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.582 38.671 21.353 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.080 40.372 21.502 1.00 0.00 H new ATOM 441 N PRO A 30 20.625 42.621 19.133 1.00 0.00 N ATOM 442 CA PRO A 30 20.775 43.969 19.686 1.00 0.00 C ATOM 443 C PRO A 30 20.002 44.141 20.999 1.00 0.00 C ATOM 444 O PRO A 30 18.872 43.657 21.126 1.00 0.00 O ATOM 445 CB PRO A 30 20.264 44.928 18.603 1.00 0.00 C ATOM 446 CG PRO A 30 20.448 44.133 17.312 1.00 0.00 C ATOM 447 CD PRO A 30 20.161 42.699 17.754 1.00 0.00 C ATOM 0 HA PRO A 30 21.816 44.172 19.938 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.220 45.197 18.764 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.834 45.857 18.588 1.00 0.00 H new ATOM 0 HG2 PRO A 30 19.760 44.462 16.533 1.00 0.00 H new ATOM 0 HG3 PRO A 30 21.456 44.239 16.912 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.097 42.471 17.684 1.00 0.00 H new ATOM 0 HD3 PRO A 30 20.683 41.981 17.122 1.00 0.00 H new ATOM 455 N ALA A 31 20.591 44.834 21.977 1.00 0.00 N ATOM 456 CA ALA A 31 19.997 45.015 23.308 1.00 0.00 C ATOM 457 C ALA A 31 18.946 46.137 23.343 1.00 0.00 C ATOM 458 O ALA A 31 19.311 47.324 23.172 1.00 0.00 O ATOM 459 CB ALA A 31 21.125 45.182 24.333 1.00 0.00 C ATOM 460 OXT ALA A 31 17.753 45.831 23.544 1.00 0.00 O1- ATOM 0 H ALA A 31 21.498 45.288 21.869 1.00 0.00 H new ATOM 0 HA ALA A 31 19.428 44.124 23.576 1.00 0.00 H new ATOM 0 HB1 ALA A 31 20.697 45.317 25.326 1.00 0.00 H new ATOM 0 HB2 ALA A 31 21.756 44.293 24.328 1.00 0.00 H new ATOM 0 HB3 ALA A 31 21.725 46.054 24.075 1.00 0.00 H new TER 466 ALA A 31