USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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+ 137:sc= 0.0225 (180deg=0) USER MOD Single : A 4 ASN : amide:sc=-0.00598 X(o=-0.006,f=-0.006) USER MOD Single : A 11 SER OG : rot 74:sc= 1.23 USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.167 29.509 14.006 1.00 0.00 N ATOM 2 CA ALA A 1 13.484 29.222 15.417 1.00 0.00 C ATOM 3 C ALA A 1 14.983 29.374 15.645 1.00 0.00 C ATOM 4 O ALA A 1 15.778 28.917 14.820 1.00 0.00 O ATOM 5 CB ALA A 1 13.013 27.823 15.832 1.00 0.00 C ATOM 0 H1 ALA A 1 12.487 28.806 13.653 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.753 30.460 13.930 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.037 29.464 13.439 1.00 0.00 H new ATOM 0 HA ALA A 1 12.949 29.939 16.040 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.265 27.650 16.878 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.933 27.749 15.702 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.505 27.074 15.211 1.00 0.00 H new ATOM 13 N PHE A 2 15.383 30.027 16.735 1.00 0.00 N ATOM 14 CA PHE A 2 16.785 30.246 17.105 1.00 0.00 C ATOM 15 C PHE A 2 17.372 29.099 17.947 1.00 0.00 C ATOM 16 O PHE A 2 16.643 28.372 18.626 1.00 0.00 O ATOM 17 CB PHE A 2 16.909 31.581 17.852 1.00 0.00 C ATOM 18 CG PHE A 2 16.297 32.770 17.129 1.00 0.00 C ATOM 19 CD1 PHE A 2 15.314 33.551 17.760 1.00 0.00 C ATOM 20 CD2 PHE A 2 16.725 33.110 15.830 1.00 0.00 C ATOM 21 CE1 PHE A 2 14.749 34.654 17.097 1.00 0.00 C ATOM 22 CE2 PHE A 2 16.156 34.207 15.162 1.00 0.00 C ATOM 23 CZ PHE A 2 15.163 34.978 15.795 1.00 0.00 C ATOM 0 H PHE A 2 14.726 30.430 17.404 1.00 0.00 H new ATOM 0 HA PHE A 2 17.367 30.275 16.184 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.433 31.482 18.828 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.965 31.785 18.031 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.991 33.302 18.760 1.00 0.00 H new ATOM 0 HD2 PHE A 2 17.493 32.525 15.346 1.00 0.00 H new ATOM 0 HE1 PHE A 2 13.996 35.252 17.589 1.00 0.00 H new ATOM 0 HE2 PHE A 2 16.480 34.459 14.163 1.00 0.00 H new ATOM 0 HZ PHE A 2 14.720 35.818 15.280 1.00 0.00 H new ATOM 33 N CYS A 3 18.697 28.937 17.912 1.00 0.00 N ATOM 34 CA CYS A 3 19.430 28.049 18.817 1.00 0.00 C ATOM 35 C CYS A 3 19.600 28.686 20.215 1.00 0.00 C ATOM 36 O CYS A 3 19.990 29.851 20.350 1.00 0.00 O ATOM 37 CB CYS A 3 20.778 27.678 18.174 1.00 0.00 C ATOM 38 SG CYS A 3 21.870 29.063 17.776 1.00 0.00 S ATOM 0 H CYS A 3 19.297 29.424 17.247 1.00 0.00 H new ATOM 0 HA CYS A 3 18.858 27.134 18.972 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.307 27.005 18.849 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.581 27.121 17.258 1.00 0.00 H new ATOM 43 N ASN A 4 19.313 27.907 21.262 1.00 0.00 N ATOM 44 CA ASN A 4 19.389 28.251 22.686 1.00 0.00 C ATOM 45 C ASN A 4 20.845 28.383 23.200 1.00 0.00 C ATOM 46 O ASN A 4 21.231 27.737 24.178 1.00 0.00 O ATOM 47 CB ASN A 4 18.614 27.182 23.493 1.00 0.00 C ATOM 48 CG ASN A 4 17.181 26.952 23.056 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.817 25.905 22.531 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.308 27.896 23.292 1.00 0.00 N ATOM 0 H ASN A 4 18.998 26.947 21.126 1.00 0.00 H new ATOM 0 HA ASN A 4 18.937 29.233 22.823 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.153 26.237 23.424 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.614 27.473 24.543 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.329 27.760 23.040 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.606 28.769 23.728 1.00 0.00 H new ATOM 57 N LEU A 5 21.689 29.187 22.539 1.00 0.00 N ATOM 58 CA LEU A 5 23.136 29.213 22.797 1.00 0.00 C ATOM 59 C LEU A 5 23.496 29.557 24.255 1.00 0.00 C ATOM 60 O LEU A 5 24.408 28.942 24.801 1.00 0.00 O ATOM 61 CB LEU A 5 23.828 30.152 21.790 1.00 0.00 C ATOM 62 CG LEU A 5 25.368 30.199 21.915 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.023 28.840 21.652 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.941 31.192 20.906 1.00 0.00 C ATOM 0 H LEU A 5 21.389 29.836 21.812 1.00 0.00 H new ATOM 0 HA LEU A 5 23.511 28.200 22.651 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.567 29.837 20.780 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.434 31.160 21.922 1.00 0.00 H new ATOM 0 HG LEU A 5 25.585 30.499 22.940 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.104 28.932 21.753 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.652 28.112 22.373 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.780 28.508 20.643 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.027 31.220 21.000 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.672 30.881 19.897 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.534 32.184 21.101 1.00 0.00 H new ATOM 76 N ARG A 6 22.760 30.458 24.921 1.00 0.00 N ATOM 77 CA ARG A 6 23.026 30.848 26.323 1.00 0.00 C ATOM 78 C ARG A 6 22.815 29.672 27.284 1.00 0.00 C ATOM 79 O ARG A 6 23.701 29.364 28.088 1.00 0.00 O ATOM 80 CB ARG A 6 22.146 32.044 26.746 1.00 0.00 C ATOM 81 CG ARG A 6 22.168 33.260 25.805 1.00 0.00 C ATOM 82 CD ARG A 6 23.546 33.901 25.629 1.00 0.00 C ATOM 83 NE ARG A 6 24.002 34.583 26.853 1.00 0.00 N ATOM 84 CZ ARG A 6 24.895 35.550 26.914 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.510 36.012 25.868 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.188 36.102 28.050 1.00 0.00 N ATOM 0 H ARG A 6 21.962 30.940 24.507 1.00 0.00 H new ATOM 0 HA ARG A 6 24.072 31.150 26.378 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.116 31.698 26.837 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.462 32.370 27.737 1.00 0.00 H new ATOM 0 HG2 ARG A 6 21.796 32.954 24.827 1.00 0.00 H new ATOM 0 HG3 ARG A 6 21.478 34.012 26.187 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.269 33.134 25.351 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.510 34.617 24.808 1.00 0.00 H new ATOM 0 HE ARG A 6 23.588 34.279 27.734 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.309 35.625 24.946 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.194 36.762 25.968 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.726 35.788 28.904 1.00 0.00 H new ATOM 0 HH22 ARG A 6 25.880 36.850 28.090 1.00 0.00 H new ATOM 100 N ARG A 7 21.675 28.979 27.171 1.00 0.00 N ATOM 101 CA ARG A 7 21.338 27.794 27.989 1.00 0.00 C ATOM 102 C ARG A 7 22.166 26.563 27.603 1.00 0.00 C ATOM 103 O ARG A 7 22.508 25.753 28.465 1.00 0.00 O ATOM 104 CB ARG A 7 19.823 27.523 27.915 1.00 0.00 C ATOM 105 CG ARG A 7 19.025 28.670 28.561 1.00 0.00 C ATOM 106 CD ARG A 7 17.520 28.388 28.628 1.00 0.00 C ATOM 107 NE ARG A 7 16.817 29.488 29.315 1.00 0.00 N ATOM 108 CZ ARG A 7 15.567 29.482 29.745 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.753 28.490 29.543 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.077 30.481 30.419 1.00 0.00 N ATOM 0 H ARG A 7 20.946 29.225 26.501 1.00 0.00 H new ATOM 0 HA ARG A 7 21.599 28.010 29.025 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.521 27.407 26.874 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.593 26.585 28.421 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.402 28.845 29.569 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.193 29.586 27.995 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.122 28.267 27.621 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.343 27.450 29.155 1.00 0.00 H new ATOM 0 HE ARG A 7 17.351 30.342 29.475 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.070 27.666 29.032 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.797 28.535 29.896 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.660 31.292 30.626 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.109 30.454 30.740 1.00 0.00 H new ATOM 124 N CYS A 8 22.561 26.454 26.338 1.00 0.00 N ATOM 125 CA CYS A 8 23.491 25.443 25.842 1.00 0.00 C ATOM 126 C CYS A 8 24.887 25.629 26.455 1.00 0.00 C ATOM 127 O CYS A 8 25.397 24.726 27.106 1.00 0.00 O ATOM 128 CB CYS A 8 23.511 25.532 24.313 1.00 0.00 C ATOM 129 SG CYS A 8 24.626 24.404 23.443 1.00 0.00 S ATOM 0 H CYS A 8 22.233 27.086 25.607 1.00 0.00 H new ATOM 0 HA CYS A 8 23.165 24.446 26.139 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.499 25.356 23.950 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.776 26.552 24.036 1.00 0.00 H new ATOM 134 N GLU A 9 25.480 26.824 26.359 1.00 0.00 N ATOM 135 CA GLU A 9 26.815 27.124 26.897 1.00 0.00 C ATOM 136 C GLU A 9 26.941 26.814 28.395 1.00 0.00 C ATOM 137 O GLU A 9 27.942 26.216 28.802 1.00 0.00 O ATOM 138 CB GLU A 9 27.156 28.603 26.636 1.00 0.00 C ATOM 139 CG GLU A 9 27.677 28.853 25.211 1.00 0.00 C ATOM 140 CD GLU A 9 29.196 28.670 25.102 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.764 27.723 25.698 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.862 29.496 24.435 1.00 0.00 O1- ATOM 0 H GLU A 9 25.042 27.622 25.899 1.00 0.00 H new ATOM 0 HA GLU A 9 27.523 26.475 26.381 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.267 29.211 26.805 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.907 28.930 27.355 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.181 28.170 24.521 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.413 29.865 24.903 1.00 0.00 H new ATOM 149 N LEU A 10 25.930 27.147 29.214 1.00 0.00 N ATOM 150 CA LEU A 10 25.960 26.847 30.656 1.00 0.00 C ATOM 151 C LEU A 10 25.760 25.349 30.945 1.00 0.00 C ATOM 152 O LEU A 10 26.358 24.813 31.882 1.00 0.00 O ATOM 153 CB LEU A 10 25.002 27.785 31.416 1.00 0.00 C ATOM 154 CG LEU A 10 23.516 27.393 31.482 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.209 26.485 32.676 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.647 28.643 31.629 1.00 0.00 C ATOM 0 H LEU A 10 25.083 27.623 28.904 1.00 0.00 H new ATOM 0 HA LEU A 10 26.958 27.056 31.041 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.369 27.881 32.438 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.068 28.772 30.959 1.00 0.00 H new ATOM 0 HG LEU A 10 23.297 26.861 30.556 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.148 26.235 32.680 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.797 25.570 32.598 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.464 27.002 33.601 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.597 28.353 31.675 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.918 29.169 32.544 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.805 29.299 30.773 1.00 0.00 H new ATOM 168 N SER A 11 24.980 24.658 30.106 1.00 0.00 N ATOM 169 CA SER A 11 24.820 23.195 30.143 1.00 0.00 C ATOM 170 C SER A 11 26.120 22.460 29.784 1.00 0.00 C ATOM 171 O SER A 11 26.468 21.470 30.429 1.00 0.00 O ATOM 172 CB SER A 11 23.716 22.745 29.179 1.00 0.00 C ATOM 173 OG SER A 11 22.458 23.296 29.523 1.00 0.00 O ATOM 0 H SER A 11 24.433 25.104 29.370 1.00 0.00 H new ATOM 0 HA SER A 11 24.549 22.939 31.167 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.977 23.043 28.163 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.650 21.657 29.185 1.00 0.00 H new ATOM 0 HG SER A 11 22.441 24.246 29.284 1.00 0.00 H new ATOM 179 N CYS A 12 26.870 22.954 28.793 1.00 0.00 N ATOM 180 CA CYS A 12 28.161 22.399 28.371 1.00 0.00 C ATOM 181 C CYS A 12 29.280 22.697 29.386 1.00 0.00 C ATOM 182 O CYS A 12 30.127 21.836 29.647 1.00 0.00 O ATOM 183 CB CYS A 12 28.509 22.937 26.975 1.00 0.00 C ATOM 184 SG CYS A 12 27.238 22.697 25.709 1.00 0.00 S ATOM 0 H CYS A 12 26.590 23.770 28.249 1.00 0.00 H new ATOM 0 HA CYS A 12 28.075 21.313 28.326 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.718 24.004 27.057 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.428 22.457 26.638 1.00 0.00 H new ATOM 189 N ARG A 13 29.247 23.875 30.037 1.00 0.00 N ATOM 190 CA ARG A 13 30.175 24.253 31.118 1.00 0.00 C ATOM 191 C ARG A 13 30.180 23.251 32.278 1.00 0.00 C ATOM 192 O ARG A 13 31.246 23.008 32.848 1.00 0.00 O ATOM 193 CB ARG A 13 29.833 25.683 31.572 1.00 0.00 C ATOM 194 CG ARG A 13 30.842 26.267 32.572 1.00 0.00 C ATOM 195 CD ARG A 13 30.636 27.775 32.766 1.00 0.00 C ATOM 196 NE ARG A 13 31.187 28.544 31.635 1.00 0.00 N ATOM 197 CZ ARG A 13 32.370 29.136 31.568 1.00 0.00 C ATOM 198 NH1 ARG A 13 33.250 29.084 32.525 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 32.689 29.793 30.495 1.00 0.00 N ATOM 0 H ARG A 13 28.564 24.602 29.823 1.00 0.00 H new ATOM 0 HA ARG A 13 31.195 24.230 30.735 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.784 26.331 30.697 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.842 25.684 32.026 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.740 25.759 33.531 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.856 26.080 32.218 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.572 27.988 32.869 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.115 28.093 33.692 1.00 0.00 H new ATOM 0 HE ARG A 13 30.590 28.630 30.812 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.043 28.568 33.380 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.146 29.559 32.420 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.032 29.849 29.717 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.597 30.254 30.430 1.00 0.00 H new ATOM 213 N SER A 14 29.052 22.589 32.560 1.00 0.00 N ATOM 214 CA SER A 14 28.976 21.493 33.545 1.00 0.00 C ATOM 215 C SER A 14 29.953 20.345 33.241 1.00 0.00 C ATOM 216 O SER A 14 30.630 19.850 34.144 1.00 0.00 O ATOM 217 CB SER A 14 27.543 20.947 33.605 1.00 0.00 C ATOM 218 OG SER A 14 27.456 19.933 34.583 1.00 0.00 O ATOM 0 H SER A 14 28.160 22.796 32.112 1.00 0.00 H new ATOM 0 HA SER A 14 29.264 21.912 34.509 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.847 21.752 33.841 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.254 20.551 32.631 1.00 0.00 H new ATOM 0 HG SER A 14 26.539 19.590 34.618 1.00 0.00 H new ATOM 224 N LEU A 15 30.098 19.966 31.965 1.00 0.00 N ATOM 225 CA LEU A 15 31.023 18.916 31.501 1.00 0.00 C ATOM 226 C LEU A 15 32.484 19.400 31.381 1.00 0.00 C ATOM 227 O LEU A 15 33.401 18.594 31.231 1.00 0.00 O ATOM 228 CB LEU A 15 30.563 18.387 30.126 1.00 0.00 C ATOM 229 CG LEU A 15 29.063 18.132 29.906 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.837 17.547 28.512 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.478 17.172 30.940 1.00 0.00 C ATOM 0 H LEU A 15 29.564 20.389 31.206 1.00 0.00 H new ATOM 0 HA LEU A 15 30.999 18.129 32.255 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.893 19.098 29.369 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.090 17.452 29.937 1.00 0.00 H new ATOM 0 HG LEU A 15 28.558 19.092 30.010 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.772 17.368 28.361 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.197 18.249 27.760 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.380 16.606 28.420 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.417 17.025 30.741 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.994 16.214 30.880 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.605 17.591 31.938 1.00 0.00 H new ATOM 243 N GLY A 16 32.701 20.721 31.397 1.00 0.00 N ATOM 244 CA GLY A 16 34.000 21.355 31.151 1.00 0.00 C ATOM 245 C GLY A 16 34.288 21.695 29.681 1.00 0.00 C ATOM 246 O GLY A 16 35.451 21.876 29.320 1.00 0.00 O ATOM 0 H GLY A 16 31.959 21.394 31.586 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.057 22.272 31.738 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.785 20.693 31.516 1.00 0.00 H new ATOM 250 N LEU A 17 33.265 21.760 28.822 1.00 0.00 N ATOM 251 CA LEU A 17 33.393 22.092 27.394 1.00 0.00 C ATOM 252 C LEU A 17 32.505 23.275 26.986 1.00 0.00 C ATOM 253 O LEU A 17 31.622 23.710 27.728 1.00 0.00 O ATOM 254 CB LEU A 17 33.197 20.867 26.460 1.00 0.00 C ATOM 255 CG LEU A 17 32.407 19.667 27.000 1.00 0.00 C ATOM 256 CD1 LEU A 17 31.789 18.826 25.887 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.301 18.706 27.789 1.00 0.00 C ATOM 0 H LEU A 17 32.302 21.579 29.104 1.00 0.00 H new ATOM 0 HA LEU A 17 34.427 22.410 27.260 1.00 0.00 H new ATOM 0 HB2 LEU A 17 32.699 21.214 25.555 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.184 20.511 26.165 1.00 0.00 H new ATOM 0 HG LEU A 17 31.635 20.109 27.630 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.242 17.991 26.323 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.106 19.442 25.302 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.578 18.444 25.239 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.704 17.870 28.154 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.093 18.330 27.141 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.744 19.232 28.635 1.00 0.00 H new ATOM 269 N LEU A 18 32.775 23.818 25.803 1.00 0.00 N ATOM 270 CA LEU A 18 31.990 24.894 25.190 1.00 0.00 C ATOM 271 C LEU A 18 30.767 24.340 24.450 1.00 0.00 C ATOM 272 O LEU A 18 30.766 23.189 24.001 1.00 0.00 O ATOM 273 CB LEU A 18 32.897 25.744 24.281 1.00 0.00 C ATOM 274 CG LEU A 18 33.427 25.035 23.020 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.638 25.438 21.772 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.892 25.397 22.774 1.00 0.00 C ATOM 0 H LEU A 18 33.562 23.518 25.228 1.00 0.00 H new ATOM 0 HA LEU A 18 31.599 25.544 25.973 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.343 26.631 23.972 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.749 26.089 24.868 1.00 0.00 H new ATOM 0 HG LEU A 18 33.317 23.965 23.196 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.041 24.918 20.903 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.590 25.169 21.902 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.721 26.514 21.621 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.248 24.886 21.879 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.982 26.475 22.637 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.492 25.089 23.630 1.00 0.00 H new ATOM 288 N GLY A 19 29.727 25.164 24.326 1.00 0.00 N ATOM 289 CA GLY A 19 28.554 24.913 23.484 1.00 0.00 C ATOM 290 C GLY A 19 28.621 25.693 22.168 1.00 0.00 C ATOM 291 O GLY A 19 29.077 26.840 22.156 1.00 0.00 O ATOM 0 H GLY A 19 29.674 26.053 24.824 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.481 23.847 23.271 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.651 25.192 24.026 1.00 0.00 H new ATOM 295 N LYS A 20 28.182 25.094 21.055 1.00 0.00 N ATOM 296 CA LYS A 20 28.284 25.666 19.703 1.00 0.00 C ATOM 297 C LYS A 20 26.993 25.454 18.908 1.00 0.00 C ATOM 298 O LYS A 20 26.439 24.355 18.888 1.00 0.00 O ATOM 299 CB LYS A 20 29.514 25.056 19.007 1.00 0.00 C ATOM 300 CG LYS A 20 29.927 25.848 17.758 1.00 0.00 C ATOM 301 CD LYS A 20 31.204 25.305 17.101 1.00 0.00 C ATOM 302 CE LYS A 20 32.416 25.414 18.042 1.00 0.00 C ATOM 303 NZ LYS A 20 33.661 24.952 17.392 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.735 24.177 21.067 1.00 0.00 H new ATOM 0 HA LYS A 20 28.417 26.746 19.765 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.348 25.026 19.708 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.296 24.026 18.726 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.113 25.824 17.033 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.080 26.892 18.030 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.054 24.263 16.819 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.405 25.857 16.183 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.536 26.449 18.362 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.234 24.822 18.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.454 25.041 18.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.556 23.957 17.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.849 25.533 16.550 1.00 0.00 H new ATOM 317 N CYS A 21 26.504 26.519 18.283 1.00 0.00 N ATOM 318 CA CYS A 21 25.248 26.534 17.542 1.00 0.00 C ATOM 319 C CYS A 21 25.401 25.981 16.110 1.00 0.00 C ATOM 320 O CYS A 21 26.274 26.401 15.344 1.00 0.00 O ATOM 321 CB CYS A 21 24.708 27.968 17.558 1.00 0.00 C ATOM 322 SG CYS A 21 23.255 28.260 16.529 1.00 0.00 S ATOM 0 H CYS A 21 26.983 27.420 18.277 1.00 0.00 H new ATOM 0 HA CYS A 21 24.533 25.867 18.024 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.463 28.234 18.586 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.502 28.641 17.235 1.00 0.00 H new ATOM 327 N ILE A 22 24.512 25.061 15.737 1.00 0.00 N ATOM 328 CA ILE A 22 24.397 24.425 14.418 1.00 0.00 C ATOM 329 C ILE A 22 22.969 24.660 13.898 1.00 0.00 C ATOM 330 O ILE A 22 22.045 23.900 14.195 1.00 0.00 O ATOM 331 CB ILE A 22 24.779 22.924 14.498 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.196 22.740 15.095 1.00 0.00 C ATOM 333 CG2 ILE A 22 24.689 22.284 13.095 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.646 21.281 15.233 1.00 0.00 C ATOM 0 H ILE A 22 23.806 24.716 16.387 1.00 0.00 H new ATOM 0 HA ILE A 22 25.097 24.868 13.709 1.00 0.00 H new ATOM 0 HB ILE A 22 24.074 22.422 15.161 1.00 0.00 H new ATOM 0 HG12 ILE A 22 26.912 23.269 14.467 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.226 23.210 16.078 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.959 21.230 13.158 1.00 0.00 H new ATOM 0 HG22 ILE A 22 23.671 22.376 12.718 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.374 22.794 12.418 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.649 21.248 15.659 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.956 20.748 15.887 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.653 20.808 14.251 1.00 0.00 H new ATOM 346 N GLY A 23 22.763 25.744 13.151 1.00 0.00 N ATOM 347 CA GLY A 23 21.439 26.155 12.671 1.00 0.00 C ATOM 348 C GLY A 23 20.503 26.575 13.809 1.00 0.00 C ATOM 349 O GLY A 23 20.805 27.539 14.513 1.00 0.00 O ATOM 0 H GLY A 23 23.515 26.368 12.858 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.551 26.985 11.973 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.986 25.332 12.118 1.00 0.00 H new ATOM 353 N GLU A 24 19.372 25.882 13.999 1.00 0.00 N ATOM 354 CA GLU A 24 18.454 26.048 15.149 1.00 0.00 C ATOM 355 C GLU A 24 18.805 25.149 16.358 1.00 0.00 C ATOM 356 O GLU A 24 18.078 25.126 17.355 1.00 0.00 O ATOM 357 CB GLU A 24 16.987 25.858 14.698 1.00 0.00 C ATOM 358 CG GLU A 24 16.559 24.397 14.493 1.00 0.00 C ATOM 359 CD GLU A 24 15.099 24.275 14.039 1.00 0.00 C ATOM 360 OE1 GLU A 24 14.202 24.132 14.904 1.00 0.00 O ATOM 361 OE2 GLU A 24 14.836 24.221 12.812 1.00 0.00 O1- ATOM 0 H GLU A 24 19.056 25.169 13.342 1.00 0.00 H new ATOM 0 HA GLU A 24 18.581 27.069 15.508 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.332 26.313 15.441 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.836 26.400 13.765 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.208 23.932 13.751 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.694 23.847 15.424 1.00 0.00 H new ATOM 368 N GLU A 25 19.911 24.406 16.288 1.00 0.00 N ATOM 369 CA GLU A 25 20.382 23.468 17.313 1.00 0.00 C ATOM 370 C GLU A 25 21.664 23.957 18.004 1.00 0.00 C ATOM 371 O GLU A 25 22.374 24.811 17.478 1.00 0.00 O ATOM 372 CB GLU A 25 20.544 22.082 16.658 1.00 0.00 C ATOM 373 CG GLU A 25 21.037 20.910 17.522 1.00 0.00 C ATOM 374 CD GLU A 25 20.128 20.527 18.696 1.00 0.00 C ATOM 375 OE1 GLU A 25 20.157 19.336 19.082 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.420 21.377 19.286 1.00 0.00 O1- ATOM 0 H GLU A 25 20.532 24.442 15.480 1.00 0.00 H new ATOM 0 HA GLU A 25 19.646 23.398 18.114 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.578 21.800 16.238 1.00 0.00 H new ATOM 0 HB3 GLU A 25 21.235 22.190 15.822 1.00 0.00 H new ATOM 0 HG2 GLU A 25 21.162 20.037 16.882 1.00 0.00 H new ATOM 0 HG3 GLU A 25 22.022 21.160 17.915 1.00 0.00 H new ATOM 383 N CYS A 26 21.987 23.413 19.178 1.00 0.00 N ATOM 384 CA CYS A 26 23.282 23.624 19.825 1.00 0.00 C ATOM 385 C CYS A 26 23.828 22.325 20.444 1.00 0.00 C ATOM 386 O CYS A 26 23.076 21.519 21.009 1.00 0.00 O ATOM 387 CB CYS A 26 23.181 24.799 20.801 1.00 0.00 C ATOM 388 SG CYS A 26 24.724 25.286 21.613 1.00 0.00 S ATOM 0 H CYS A 26 21.356 22.812 19.708 1.00 0.00 H new ATOM 0 HA CYS A 26 24.027 23.900 19.079 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.789 25.661 20.262 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.452 24.545 21.571 1.00 0.00 H new ATOM 393 N LYS A 27 25.142 22.117 20.305 1.00 0.00 N ATOM 394 CA LYS A 27 25.887 20.905 20.699 1.00 0.00 C ATOM 395 C LYS A 27 27.105 21.284 21.551 1.00 0.00 C ATOM 396 O LYS A 27 27.730 22.313 21.289 1.00 0.00 O ATOM 397 CB LYS A 27 26.310 20.159 19.414 1.00 0.00 C ATOM 398 CG LYS A 27 26.781 18.712 19.645 1.00 0.00 C ATOM 399 CD LYS A 27 25.619 17.710 19.774 1.00 0.00 C ATOM 400 CE LYS A 27 25.471 16.864 18.503 1.00 0.00 C ATOM 401 NZ LYS A 27 24.239 16.045 18.536 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.751 22.824 19.893 1.00 0.00 H new ATOM 0 HA LYS A 27 25.259 20.252 21.305 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.469 20.148 18.721 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.113 20.717 18.932 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.423 18.409 18.818 1.00 0.00 H new ATOM 0 HG3 LYS A 27 27.387 18.674 20.550 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.792 17.058 20.630 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.691 18.248 19.966 1.00 0.00 H new ATOM 0 HE2 LYS A 27 25.452 17.517 17.630 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.339 16.213 18.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.170 15.486 17.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.270 15.405 19.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.410 16.668 18.614 1.00 0.00 H new ATOM 415 N CYS A 28 27.470 20.478 22.549 1.00 0.00 N ATOM 416 CA CYS A 28 28.705 20.678 23.314 1.00 0.00 C ATOM 417 C CYS A 28 29.898 19.994 22.626 1.00 0.00 C ATOM 418 O CYS A 28 29.746 18.888 22.100 1.00 0.00 O ATOM 419 CB CYS A 28 28.535 20.172 24.753 1.00 0.00 C ATOM 420 SG CYS A 28 27.029 20.685 25.613 1.00 0.00 S ATOM 0 H CYS A 28 26.922 19.672 22.850 1.00 0.00 H new ATOM 0 HA CYS A 28 28.913 21.747 23.351 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.566 19.083 24.738 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.393 20.507 25.336 1.00 0.00 H new ATOM 425 N VAL A 29 31.095 20.597 22.654 1.00 0.00 N ATOM 426 CA VAL A 29 32.303 20.023 22.021 1.00 0.00 C ATOM 427 C VAL A 29 33.549 20.100 22.912 1.00 0.00 C ATOM 428 O VAL A 29 33.914 21.165 23.413 1.00 0.00 O ATOM 429 CB VAL A 29 32.572 20.612 20.620 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.470 20.228 19.626 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.731 22.137 20.592 1.00 0.00 C ATOM 0 H VAL A 29 31.259 21.493 23.113 1.00 0.00 H new ATOM 0 HA VAL A 29 32.083 18.963 21.890 1.00 0.00 H new ATOM 0 HB VAL A 29 33.527 20.174 20.329 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.693 20.660 18.651 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.420 19.143 19.539 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.512 20.608 19.981 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.917 22.465 19.569 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.819 22.605 20.963 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.570 22.427 21.224 1.00 0.00 H new ATOM 441 N TYR A 30 34.191 18.942 23.114 1.00 0.00 N ATOM 442 CA TYR A 30 35.362 18.709 23.975 1.00 0.00 C ATOM 443 C TYR A 30 36.548 19.624 23.661 1.00 0.00 C ATOM 444 O TYR A 30 36.875 19.843 22.479 1.00 0.00 O ATOM 445 CB TYR A 30 35.749 17.219 23.906 1.00 0.00 C ATOM 446 CG TYR A 30 34.667 16.275 24.414 1.00 0.00 C ATOM 447 CD1 TYR A 30 33.731 15.712 23.524 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.580 15.987 25.792 1.00 0.00 C ATOM 449 CE1 TYR A 30 32.694 14.890 24.015 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.548 15.163 26.283 1.00 0.00 C ATOM 451 CZ TYR A 30 32.595 14.616 25.396 1.00 0.00 C ATOM 452 OH TYR A 30 31.602 13.814 25.866 1.00 0.00 O ATOM 453 OXT TYR A 30 37.170 20.126 24.636 1.00 0.00 O1- ATOM 0 H TYR A 30 33.888 18.085 22.651 1.00 0.00 H new ATOM 0 HA TYR A 30 35.080 18.967 24.996 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.985 16.963 22.873 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.657 17.062 24.489 1.00 0.00 H new ATOM 0 HD1 TYR A 30 33.807 15.910 22.465 1.00 0.00 H new ATOM 0 HD2 TYR A 30 35.308 16.400 26.474 1.00 0.00 H new ATOM 0 HE1 TYR A 30 31.973 14.469 23.331 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.486 14.949 27.340 1.00 0.00 H new ATOM 0 HH TYR A 30 31.682 13.730 26.839 1.00 0.00 H new TER 463 TYR A 30