USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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= 0.114 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.695 K(o=0.69,f=-4.9!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 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 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.990 21.670 18.051 1.00 0.00 N ATOM 2 CA ALA A 1 23.585 22.116 17.992 1.00 0.00 C ATOM 3 C ALA A 1 23.426 23.527 18.573 1.00 0.00 C ATOM 4 O ALA A 1 24.328 24.021 19.251 1.00 0.00 O ATOM 5 CB ALA A 1 22.672 21.107 18.700 1.00 0.00 C ATOM 0 H1 ALA A 1 25.378 21.618 17.088 1.00 0.00 H new ATOM 0 H2 ALA A 1 25.546 22.347 18.612 1.00 0.00 H new ATOM 0 H3 ALA A 1 25.038 20.731 18.495 1.00 0.00 H new ATOM 0 HA ALA A 1 23.284 22.164 16.946 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.639 21.451 18.647 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.756 20.136 18.212 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.971 21.016 19.744 1.00 0.00 H new ATOM 13 N PHE A 2 22.289 24.187 18.318 1.00 0.00 N ATOM 14 CA PHE A 2 22.037 25.564 18.758 1.00 0.00 C ATOM 15 C PHE A 2 21.898 25.693 20.284 1.00 0.00 C ATOM 16 O PHE A 2 21.228 24.897 20.944 1.00 0.00 O ATOM 17 CB PHE A 2 20.781 26.145 18.090 1.00 0.00 C ATOM 18 CG PHE A 2 20.829 26.268 16.579 1.00 0.00 C ATOM 19 CD1 PHE A 2 20.003 25.456 15.779 1.00 0.00 C ATOM 20 CD2 PHE A 2 21.667 27.221 15.968 1.00 0.00 C ATOM 21 CE1 PHE A 2 20.019 25.588 14.379 1.00 0.00 C ATOM 22 CE2 PHE A 2 21.690 27.346 14.566 1.00 0.00 C ATOM 23 CZ PHE A 2 20.867 26.529 13.772 1.00 0.00 C ATOM 0 H PHE A 2 21.514 23.777 17.797 1.00 0.00 H new ATOM 0 HA PHE A 2 22.915 26.132 18.451 1.00 0.00 H new ATOM 0 HB2 PHE A 2 19.929 25.520 18.357 1.00 0.00 H new ATOM 0 HB3 PHE A 2 20.595 27.134 18.510 1.00 0.00 H new ATOM 0 HD1 PHE A 2 19.354 24.728 16.243 1.00 0.00 H new ATOM 0 HD2 PHE A 2 22.293 27.857 16.576 1.00 0.00 H new ATOM 0 HE1 PHE A 2 19.379 24.966 13.771 1.00 0.00 H new ATOM 0 HE2 PHE A 2 22.341 28.071 14.100 1.00 0.00 H new ATOM 0 HZ PHE A 2 20.887 26.625 12.696 1.00 0.00 H new ATOM 33 N CYS A 3 22.469 26.768 20.826 1.00 0.00 N ATOM 34 CA CYS A 3 22.339 27.174 22.222 1.00 0.00 C ATOM 35 C CYS A 3 20.888 27.591 22.546 1.00 0.00 C ATOM 36 O CYS A 3 20.286 28.354 21.785 1.00 0.00 O ATOM 37 CB CYS A 3 23.348 28.313 22.425 1.00 0.00 C ATOM 38 SG CYS A 3 23.450 29.034 24.078 1.00 0.00 S ATOM 0 H CYS A 3 23.056 27.402 20.284 1.00 0.00 H new ATOM 0 HA CYS A 3 22.555 26.355 22.908 1.00 0.00 H new ATOM 0 HB2 CYS A 3 24.337 27.941 22.156 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.105 29.110 21.722 1.00 0.00 H new ATOM 43 N ASN A 4 20.296 27.115 23.648 1.00 0.00 N ATOM 44 CA ASN A 4 18.968 27.558 24.094 1.00 0.00 C ATOM 45 C ASN A 4 19.080 28.752 25.053 1.00 0.00 C ATOM 46 O ASN A 4 19.682 28.635 26.124 1.00 0.00 O ATOM 47 CB ASN A 4 18.194 26.406 24.748 1.00 0.00 C ATOM 48 CG ASN A 4 16.733 26.771 24.913 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.378 27.696 25.625 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.839 26.099 24.235 1.00 0.00 N ATOM 0 H ASN A 4 20.722 26.414 24.254 1.00 0.00 H new ATOM 0 HA ASN A 4 18.412 27.882 23.214 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.283 25.508 24.137 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.629 26.175 25.720 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.853 26.350 24.304 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.128 25.324 23.638 1.00 0.00 H new ATOM 57 N LEU A 5 18.477 29.887 24.687 1.00 0.00 N ATOM 58 CA LEU A 5 18.508 31.109 25.485 1.00 0.00 C ATOM 59 C LEU A 5 17.602 31.031 26.725 1.00 0.00 C ATOM 60 O LEU A 5 18.056 31.317 27.834 1.00 0.00 O ATOM 61 CB LEU A 5 18.175 32.267 24.526 1.00 0.00 C ATOM 62 CG LEU A 5 18.203 33.697 25.086 1.00 0.00 C ATOM 63 CD1 LEU A 5 16.941 34.076 25.857 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.428 33.978 25.954 1.00 0.00 C ATOM 0 H LEU A 5 17.949 29.981 23.819 1.00 0.00 H new ATOM 0 HA LEU A 5 19.495 31.271 25.918 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.875 32.221 23.691 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.180 32.087 24.118 1.00 0.00 H new ATOM 0 HG LEU A 5 18.257 34.324 24.196 1.00 0.00 H new ATOM 0 HD11 LEU A 5 17.032 35.099 26.223 1.00 0.00 H new ATOM 0 HD12 LEU A 5 16.076 34.002 25.198 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.813 33.399 26.701 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.388 35.004 26.319 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.439 33.292 26.801 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.333 33.838 25.363 1.00 0.00 H new ATOM 76 N ARG A 6 16.338 30.608 26.580 1.00 0.00 N ATOM 77 CA ARG A 6 15.377 30.539 27.697 1.00 0.00 C ATOM 78 C ARG A 6 15.817 29.561 28.781 1.00 0.00 C ATOM 79 O ARG A 6 15.762 29.912 29.958 1.00 0.00 O ATOM 80 CB ARG A 6 13.970 30.206 27.176 1.00 0.00 C ATOM 81 CG ARG A 6 12.966 30.058 28.335 1.00 0.00 C ATOM 82 CD ARG A 6 11.511 30.182 27.882 1.00 0.00 C ATOM 83 NE ARG A 6 11.096 29.059 27.032 1.00 0.00 N ATOM 84 CZ ARG A 6 9.887 28.844 26.558 1.00 0.00 C ATOM 85 NH1 ARG A 6 8.899 29.665 26.766 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 9.634 27.766 25.874 1.00 0.00 N ATOM 0 H ARG A 6 15.951 30.304 25.687 1.00 0.00 H new ATOM 0 HA ARG A 6 15.347 31.523 28.164 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.635 30.992 26.499 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.002 29.282 26.599 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.111 29.089 28.813 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.173 30.819 29.088 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.863 30.232 28.757 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.381 31.116 27.336 1.00 0.00 H new ATOM 0 HE ARG A 6 11.815 28.379 26.785 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.047 30.512 27.314 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.977 29.461 26.381 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.374 27.085 25.704 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.696 27.603 25.508 1.00 0.00 H new ATOM 100 N ARG A 7 16.311 28.370 28.416 1.00 0.00 N ATOM 101 CA ARG A 7 16.798 27.392 29.405 1.00 0.00 C ATOM 102 C ARG A 7 17.940 27.978 30.245 1.00 0.00 C ATOM 103 O ARG A 7 17.943 27.799 31.464 1.00 0.00 O ATOM 104 CB ARG A 7 17.204 26.094 28.687 1.00 0.00 C ATOM 105 CG ARG A 7 16.021 25.343 28.040 1.00 0.00 C ATOM 106 CD ARG A 7 15.105 24.626 29.043 1.00 0.00 C ATOM 107 NE ARG A 7 15.778 23.472 29.661 1.00 0.00 N ATOM 108 CZ ARG A 7 15.252 22.567 30.459 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.008 22.586 30.842 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.009 21.599 30.872 1.00 0.00 N ATOM 0 H ARG A 7 16.385 28.059 27.447 1.00 0.00 H new ATOM 0 HA ARG A 7 15.996 27.153 30.103 1.00 0.00 H new ATOM 0 HB2 ARG A 7 17.937 26.331 27.916 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.695 25.433 29.401 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.426 26.052 27.465 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.413 24.610 27.335 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.795 25.326 29.819 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.200 24.292 28.536 1.00 0.00 H new ATOM 0 HE ARG A 7 16.769 23.360 29.445 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.387 23.329 30.522 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.654 21.858 31.462 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.985 21.553 30.578 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.629 20.883 31.491 1.00 0.00 H new ATOM 124 N CYS A 8 18.823 28.773 29.632 1.00 0.00 N ATOM 125 CA CYS A 8 19.890 29.497 30.291 1.00 0.00 C ATOM 126 C CYS A 8 19.419 30.700 31.130 1.00 0.00 C ATOM 127 O CYS A 8 19.959 30.904 32.215 1.00 0.00 O ATOM 128 CB CYS A 8 20.851 29.894 29.176 1.00 0.00 C ATOM 129 SG CYS A 8 21.858 28.502 28.615 1.00 0.00 S ATOM 0 H CYS A 8 18.805 28.929 28.624 1.00 0.00 H new ATOM 0 HA CYS A 8 20.370 28.866 31.039 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.284 30.292 28.335 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.503 30.693 29.528 1.00 0.00 H new ATOM 134 N GLU A 9 18.398 31.465 30.717 1.00 0.00 N ATOM 135 CA GLU A 9 17.793 32.512 31.559 1.00 0.00 C ATOM 136 C GLU A 9 17.246 31.937 32.879 1.00 0.00 C ATOM 137 O GLU A 9 17.561 32.462 33.950 1.00 0.00 O ATOM 138 CB GLU A 9 16.663 33.245 30.809 1.00 0.00 C ATOM 139 CG GLU A 9 17.142 34.288 29.787 1.00 0.00 C ATOM 140 CD GLU A 9 15.986 35.093 29.159 1.00 0.00 C ATOM 141 OE1 GLU A 9 14.799 34.692 29.250 1.00 0.00 O ATOM 142 OE2 GLU A 9 16.252 36.167 28.564 1.00 0.00 O1- ATOM 0 H GLU A 9 17.969 31.378 29.796 1.00 0.00 H new ATOM 0 HA GLU A 9 18.585 33.223 31.794 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.049 32.507 30.294 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.022 33.739 31.539 1.00 0.00 H new ATOM 0 HG2 GLU A 9 17.833 34.976 30.275 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.698 33.785 28.996 1.00 0.00 H new ATOM 149 N LEU A 10 16.492 30.831 32.814 1.00 0.00 N ATOM 150 CA LEU A 10 15.942 30.122 33.984 1.00 0.00 C ATOM 151 C LEU A 10 17.036 29.505 34.864 1.00 0.00 C ATOM 152 O LEU A 10 16.924 29.493 36.092 1.00 0.00 O ATOM 153 CB LEU A 10 15.000 29.000 33.507 1.00 0.00 C ATOM 154 CG LEU A 10 13.799 29.486 32.688 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.062 28.294 32.077 1.00 0.00 C ATOM 156 CD2 LEU A 10 12.817 30.289 33.541 1.00 0.00 C ATOM 0 H LEU A 10 16.240 30.392 31.928 1.00 0.00 H new ATOM 0 HA LEU A 10 15.405 30.857 34.583 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.572 28.293 32.906 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.634 28.455 34.377 1.00 0.00 H new ATOM 0 HG LEU A 10 14.186 30.134 31.902 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.211 28.651 31.497 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.739 27.743 31.425 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.710 27.637 32.873 1.00 0.00 H new ATOM 0 HD21 LEU A 10 11.980 30.615 32.923 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.446 29.665 34.354 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.323 31.161 33.955 1.00 0.00 H new ATOM 168 N SER A 11 18.098 29.010 34.228 1.00 0.00 N ATOM 169 CA SER A 11 19.275 28.449 34.907 1.00 0.00 C ATOM 170 C SER A 11 20.046 29.518 35.699 1.00 0.00 C ATOM 171 O SER A 11 20.285 29.354 36.899 1.00 0.00 O ATOM 172 CB SER A 11 20.172 27.736 33.887 1.00 0.00 C ATOM 173 OG SER A 11 21.230 27.062 34.534 1.00 0.00 O ATOM 0 H SER A 11 18.170 28.985 33.211 1.00 0.00 H new ATOM 0 HA SER A 11 18.934 27.717 35.639 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.581 27.025 33.310 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.575 28.462 33.181 1.00 0.00 H new ATOM 0 HG SER A 11 21.789 26.613 33.866 1.00 0.00 H new ATOM 179 N CYS A 12 20.352 30.665 35.082 1.00 0.00 N ATOM 180 CA CYS A 12 20.990 31.796 35.766 1.00 0.00 C ATOM 181 C CYS A 12 20.085 32.429 36.847 1.00 0.00 C ATOM 182 O CYS A 12 20.593 33.013 37.807 1.00 0.00 O ATOM 183 CB CYS A 12 21.421 32.842 34.727 1.00 0.00 C ATOM 184 SG CYS A 12 22.627 32.293 33.479 1.00 0.00 S ATOM 0 H CYS A 12 20.164 30.835 34.094 1.00 0.00 H new ATOM 0 HA CYS A 12 21.867 31.417 36.291 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.530 33.196 34.209 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.842 33.696 35.257 1.00 0.00 H new ATOM 189 N ARG A 13 18.752 32.276 36.765 1.00 0.00 N ATOM 190 CA ARG A 13 17.804 32.816 37.759 1.00 0.00 C ATOM 191 C ARG A 13 17.998 32.224 39.165 1.00 0.00 C ATOM 192 O ARG A 13 17.855 32.958 40.145 1.00 0.00 O ATOM 193 CB ARG A 13 16.364 32.632 37.241 1.00 0.00 C ATOM 194 CG ARG A 13 15.379 33.675 37.799 1.00 0.00 C ATOM 195 CD ARG A 13 13.987 33.533 37.158 1.00 0.00 C ATOM 196 NE ARG A 13 13.374 32.248 37.522 1.00 0.00 N ATOM 197 CZ ARG A 13 12.256 31.699 37.092 1.00 0.00 C ATOM 198 NH1 ARG A 13 11.478 32.214 36.183 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 11.913 30.568 37.621 1.00 0.00 N ATOM 0 H ARG A 13 18.298 31.772 36.004 1.00 0.00 H new ATOM 0 HA ARG A 13 18.007 33.881 37.876 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.366 32.690 36.153 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.015 31.634 37.506 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.297 33.558 38.880 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.765 34.677 37.615 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.346 34.352 37.484 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.072 33.607 36.074 1.00 0.00 H new ATOM 0 HE ARG A 13 13.891 31.700 38.210 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.720 33.106 35.750 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.627 31.726 35.904 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.500 30.141 38.338 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.056 30.104 37.321 1.00 0.00 H new ATOM 213 N SER A 14 18.434 30.962 39.276 1.00 0.00 N ATOM 214 CA SER A 14 18.862 30.357 40.554 1.00 0.00 C ATOM 215 C SER A 14 20.155 30.962 41.114 1.00 0.00 C ATOM 216 O SER A 14 20.350 30.970 42.328 1.00 0.00 O ATOM 217 CB SER A 14 19.074 28.847 40.409 1.00 0.00 C ATOM 218 OG SER A 14 17.838 28.172 40.290 1.00 0.00 O ATOM 0 H SER A 14 18.502 30.326 38.482 1.00 0.00 H new ATOM 0 HA SER A 14 18.051 30.570 41.251 1.00 0.00 H new ATOM 0 HB2 SER A 14 19.689 28.645 39.532 1.00 0.00 H new ATOM 0 HB3 SER A 14 19.618 28.468 41.274 1.00 0.00 H new ATOM 0 HG SER A 14 17.998 27.210 40.197 1.00 0.00 H new ATOM 224 N LEU A 15 21.024 31.509 40.259 1.00 0.00 N ATOM 225 CA LEU A 15 22.233 32.245 40.664 1.00 0.00 C ATOM 226 C LEU A 15 21.952 33.739 40.950 1.00 0.00 C ATOM 227 O LEU A 15 22.824 34.456 41.453 1.00 0.00 O ATOM 228 CB LEU A 15 23.328 32.067 39.593 1.00 0.00 C ATOM 229 CG LEU A 15 23.592 30.622 39.124 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.782 30.618 38.165 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.898 29.664 40.276 1.00 0.00 C ATOM 0 H LEU A 15 20.908 31.454 39.247 1.00 0.00 H new ATOM 0 HA LEU A 15 22.584 31.824 41.606 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.057 32.666 38.723 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.260 32.476 39.984 1.00 0.00 H new ATOM 0 HG LEU A 15 22.680 30.274 38.638 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.975 29.599 37.829 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.558 31.248 37.304 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.663 31.004 38.677 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.074 28.664 39.880 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.786 30.006 40.807 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.052 29.639 40.963 1.00 0.00 H new ATOM 243 N GLY A 16 20.729 34.201 40.663 1.00 0.00 N ATOM 244 CA GLY A 16 20.236 35.551 40.940 1.00 0.00 C ATOM 245 C GLY A 16 20.456 36.579 39.822 1.00 0.00 C ATOM 246 O GLY A 16 20.465 37.775 40.124 1.00 0.00 O ATOM 0 H GLY A 16 20.026 33.616 40.211 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.168 35.493 41.150 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.720 35.917 41.846 1.00 0.00 H new ATOM 250 N LEU A 17 20.661 36.160 38.566 1.00 0.00 N ATOM 251 CA LEU A 17 20.932 37.061 37.430 1.00 0.00 C ATOM 252 C LEU A 17 20.422 36.518 36.073 1.00 0.00 C ATOM 253 O LEU A 17 19.788 35.461 36.004 1.00 0.00 O ATOM 254 CB LEU A 17 22.430 37.461 37.433 1.00 0.00 C ATOM 255 CG LEU A 17 23.457 36.460 36.873 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.866 37.043 36.994 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.457 35.124 37.610 1.00 0.00 C ATOM 0 H LEU A 17 20.644 35.174 38.304 1.00 0.00 H new ATOM 0 HA LEU A 17 20.347 37.970 37.565 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.527 38.388 36.867 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.712 37.685 38.462 1.00 0.00 H new ATOM 0 HG LEU A 17 23.172 36.286 35.835 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.590 36.331 36.597 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.924 37.974 36.429 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.089 37.240 38.042 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.203 34.464 37.167 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.696 35.288 38.661 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.472 34.664 37.530 1.00 0.00 H new ATOM 269 N LEU A 18 20.636 37.276 34.994 1.00 0.00 N ATOM 270 CA LEU A 18 20.205 36.946 33.630 1.00 0.00 C ATOM 271 C LEU A 18 21.169 35.970 32.940 1.00 0.00 C ATOM 272 O LEU A 18 22.269 35.714 33.425 1.00 0.00 O ATOM 273 CB LEU A 18 20.089 38.247 32.813 1.00 0.00 C ATOM 274 CG LEU A 18 19.054 39.240 33.357 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.270 40.596 32.695 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.626 38.766 33.095 1.00 0.00 C ATOM 0 H LEU A 18 21.131 38.167 35.046 1.00 0.00 H new ATOM 0 HA LEU A 18 19.236 36.450 33.688 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.064 38.734 32.786 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.829 37.995 31.785 1.00 0.00 H new ATOM 0 HG LEU A 18 19.187 39.317 34.436 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.538 41.308 33.076 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.275 40.954 32.919 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.152 40.497 31.616 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.921 39.495 33.495 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.469 38.660 32.022 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.467 37.804 33.582 1.00 0.00 H new ATOM 288 N GLY A 19 20.768 35.459 31.774 1.00 0.00 N ATOM 289 CA GLY A 19 21.562 34.535 30.948 1.00 0.00 C ATOM 290 C GLY A 19 21.513 34.856 29.452 1.00 0.00 C ATOM 291 O GLY A 19 20.464 35.255 28.945 1.00 0.00 O ATOM 0 H GLY A 19 19.860 35.679 31.364 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.599 34.561 31.283 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.201 33.519 31.105 1.00 0.00 H new ATOM 295 N LYS A 20 22.647 34.692 28.757 1.00 0.00 N ATOM 296 CA LYS A 20 22.850 34.940 27.313 1.00 0.00 C ATOM 297 C LYS A 20 23.502 33.744 26.614 1.00 0.00 C ATOM 298 O LYS A 20 24.285 33.028 27.235 1.00 0.00 O ATOM 299 CB LYS A 20 23.745 36.182 27.103 1.00 0.00 C ATOM 300 CG LYS A 20 23.277 37.455 27.821 1.00 0.00 C ATOM 301 CD LYS A 20 21.920 37.966 27.322 1.00 0.00 C ATOM 302 CE LYS A 20 21.394 38.997 28.318 1.00 0.00 C ATOM 303 NZ LYS A 20 20.072 39.515 27.910 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.500 34.364 29.209 1.00 0.00 H new ATOM 0 HA LYS A 20 21.865 35.105 26.877 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.754 35.944 27.440 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.807 36.389 26.035 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.213 37.258 28.891 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.025 38.237 27.685 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.024 38.413 26.333 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.216 37.139 27.225 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.320 38.545 29.307 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.101 39.823 28.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.742 40.213 28.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.149 39.968 26.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.392 38.730 27.859 1.00 0.00 H new ATOM 317 N CYS A 21 23.227 33.560 25.321 1.00 0.00 N ATOM 318 CA CYS A 21 23.928 32.615 24.439 1.00 0.00 C ATOM 319 C CYS A 21 25.023 33.334 23.634 1.00 0.00 C ATOM 320 O CYS A 21 24.765 34.393 23.047 1.00 0.00 O ATOM 321 CB CYS A 21 22.928 31.956 23.475 1.00 0.00 C ATOM 322 SG CYS A 21 22.044 30.515 24.122 1.00 0.00 S ATOM 0 H CYS A 21 22.490 34.077 24.842 1.00 0.00 H new ATOM 0 HA CYS A 21 24.394 31.849 25.058 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.194 32.704 23.175 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.464 31.656 22.575 1.00 0.00 H new ATOM 327 N ILE A 22 26.221 32.745 23.536 1.00 0.00 N ATOM 328 CA ILE A 22 27.326 33.268 22.715 1.00 0.00 C ATOM 329 C ILE A 22 27.983 32.110 21.957 1.00 0.00 C ATOM 330 O ILE A 22 28.649 31.262 22.550 1.00 0.00 O ATOM 331 CB ILE A 22 28.359 34.047 23.566 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.723 35.090 24.513 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.343 34.734 22.602 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.729 35.817 25.417 1.00 0.00 C ATOM 0 H ILE A 22 26.455 31.883 24.028 1.00 0.00 H new ATOM 0 HA ILE A 22 26.921 33.981 21.997 1.00 0.00 H new ATOM 0 HB ILE A 22 28.866 33.334 24.216 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.189 35.829 23.915 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.983 34.592 25.139 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.084 35.292 23.175 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.845 33.980 21.996 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.798 35.418 21.952 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.201 36.531 26.049 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.246 35.090 26.044 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.455 36.347 24.801 1.00 0.00 H new ATOM 346 N GLY A 23 27.824 32.061 20.636 1.00 0.00 N ATOM 347 CA GLY A 23 28.241 30.902 19.839 1.00 0.00 C ATOM 348 C GLY A 23 27.503 29.641 20.301 1.00 0.00 C ATOM 349 O GLY A 23 26.269 29.657 20.387 1.00 0.00 O ATOM 0 H GLY A 23 27.407 32.814 20.089 1.00 0.00 H new ATOM 0 HA2 GLY A 23 28.035 31.085 18.784 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.317 30.756 19.933 1.00 0.00 H new ATOM 353 N GLU A 24 28.239 28.571 20.610 1.00 0.00 N ATOM 354 CA GLU A 24 27.670 27.271 21.003 1.00 0.00 C ATOM 355 C GLU A 24 27.283 27.149 22.494 1.00 0.00 C ATOM 356 O GLU A 24 26.773 26.091 22.876 1.00 0.00 O ATOM 357 CB GLU A 24 28.573 26.110 20.518 1.00 0.00 C ATOM 358 CG GLU A 24 29.801 25.819 21.400 1.00 0.00 C ATOM 359 CD GLU A 24 30.733 24.720 20.848 1.00 0.00 C ATOM 360 OE1 GLU A 24 31.344 23.973 21.662 1.00 0.00 O ATOM 361 OE2 GLU A 24 30.899 24.601 19.609 1.00 0.00 O1- ATOM 0 H GLU A 24 29.259 28.579 20.596 1.00 0.00 H new ATOM 0 HA GLU A 24 26.711 27.199 20.490 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.969 25.205 20.454 1.00 0.00 H new ATOM 0 HB3 GLU A 24 28.917 26.336 19.509 1.00 0.00 H new ATOM 0 HG2 GLU A 24 30.374 26.739 21.520 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.459 25.525 22.392 1.00 0.00 H new ATOM 368 N GLU A 25 27.510 28.160 23.351 1.00 0.00 N ATOM 369 CA GLU A 25 27.356 28.017 24.815 1.00 0.00 C ATOM 370 C GLU A 25 27.000 29.321 25.576 1.00 0.00 C ATOM 371 O GLU A 25 27.273 30.429 25.109 1.00 0.00 O ATOM 372 CB GLU A 25 28.644 27.363 25.366 1.00 0.00 C ATOM 373 CG GLU A 25 28.550 26.801 26.790 1.00 0.00 C ATOM 374 CD GLU A 25 27.299 25.944 26.998 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.254 24.777 26.535 1.00 0.00 O ATOM 376 OE2 GLU A 25 26.327 26.459 27.597 1.00 0.00 O1- ATOM 0 H GLU A 25 27.803 29.091 23.055 1.00 0.00 H new ATOM 0 HA GLU A 25 26.486 27.385 24.991 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.934 26.555 24.695 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.444 28.102 25.339 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.436 26.202 27.001 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.545 27.625 27.503 1.00 0.00 H new ATOM 383 N CYS A 26 26.377 29.185 26.756 1.00 0.00 N ATOM 384 CA CYS A 26 25.828 30.280 27.568 1.00 0.00 C ATOM 385 C CYS A 26 26.798 30.944 28.569 1.00 0.00 C ATOM 386 O CYS A 26 27.774 30.341 29.025 1.00 0.00 O ATOM 387 CB CYS A 26 24.606 29.763 28.346 1.00 0.00 C ATOM 388 SG CYS A 26 23.188 29.316 27.325 1.00 0.00 S ATOM 0 H CYS A 26 26.236 28.272 27.188 1.00 0.00 H new ATOM 0 HA CYS A 26 25.580 31.060 26.848 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.906 28.891 28.927 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.296 30.529 29.057 1.00 0.00 H new ATOM 393 N ALA A 27 26.436 32.158 29.001 1.00 0.00 N ATOM 394 CA ALA A 27 27.044 32.904 30.108 1.00 0.00 C ATOM 395 C ALA A 27 25.983 33.690 30.914 1.00 0.00 C ATOM 396 O ALA A 27 25.014 34.190 30.336 1.00 0.00 O ATOM 397 CB ALA A 27 28.140 33.825 29.556 1.00 0.00 C ATOM 0 H ALA A 27 25.671 32.673 28.565 1.00 0.00 H new ATOM 0 HA ALA A 27 27.497 32.199 30.805 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.595 34.381 30.376 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.902 33.226 29.058 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.703 34.523 28.842 1.00 0.00 H new ATOM 403 N CYS A 28 26.152 33.819 32.239 1.00 0.00 N ATOM 404 CA CYS A 28 25.270 34.617 33.099 1.00 0.00 C ATOM 405 C CYS A 28 25.768 36.068 33.250 1.00 0.00 C ATOM 406 O CYS A 28 26.974 36.338 33.314 1.00 0.00 O ATOM 407 CB CYS A 28 25.043 33.933 34.452 1.00 0.00 C ATOM 408 SG CYS A 28 24.438 32.218 34.418 1.00 0.00 S ATOM 0 H CYS A 28 26.913 33.367 32.747 1.00 0.00 H new ATOM 0 HA CYS A 28 24.300 34.678 32.606 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.984 33.950 35.002 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.331 34.532 35.020 1.00 0.00 H new ATOM 413 N VAL A 29 24.829 37.017 33.311 1.00 0.00 N ATOM 414 CA VAL A 29 25.078 38.473 33.216 1.00 0.00 C ATOM 415 C VAL A 29 24.184 39.294 34.167 1.00 0.00 C ATOM 416 O VAL A 29 23.063 38.872 34.458 1.00 0.00 O ATOM 417 CB VAL A 29 24.928 38.969 31.758 1.00 0.00 C ATOM 418 CG1 VAL A 29 25.742 38.132 30.765 1.00 0.00 C ATOM 419 CG2 VAL A 29 23.479 39.006 31.259 1.00 0.00 C ATOM 0 H VAL A 29 23.841 36.794 33.432 1.00 0.00 H new ATOM 0 HA VAL A 29 26.108 38.632 33.535 1.00 0.00 H new ATOM 0 HB VAL A 29 25.312 39.988 31.796 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.600 38.523 29.758 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.799 38.181 31.028 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.407 37.096 30.802 1.00 0.00 H new ATOM 0 HG21 VAL A 29 23.458 39.364 30.230 1.00 0.00 H new ATOM 0 HG22 VAL A 29 23.053 38.004 31.303 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.894 39.677 31.889 1.00 0.00 H new ATOM 429 N PRO A 30 24.643 40.459 34.672 1.00 0.00 N ATOM 430 CA PRO A 30 23.868 41.304 35.587 1.00 0.00 C ATOM 431 C PRO A 30 22.656 41.977 34.919 1.00 0.00 C ATOM 432 O PRO A 30 22.645 42.210 33.704 1.00 0.00 O ATOM 433 CB PRO A 30 24.862 42.346 36.112 1.00 0.00 C ATOM 434 CG PRO A 30 25.875 42.476 34.978 1.00 0.00 C ATOM 435 CD PRO A 30 25.957 41.047 34.452 1.00 0.00 C ATOM 0 HA PRO A 30 23.434 40.701 36.384 1.00 0.00 H new ATOM 0 HB2 PRO A 30 24.372 43.297 36.324 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.336 42.018 37.037 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.539 43.173 34.211 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.841 42.835 35.334 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.217 41.036 33.393 1.00 0.00 H new ATOM 0 HD3 PRO A 30 26.729 40.483 34.975 1.00 0.00 H new ATOM 443 N TYR A 31 21.659 42.331 35.743 1.00 0.00 N ATOM 444 CA TYR A 31 20.489 43.141 35.363 1.00 0.00 C ATOM 445 C TYR A 31 20.887 44.561 34.959 1.00 0.00 C ATOM 446 O TYR A 31 20.533 44.979 33.832 1.00 0.00 O ATOM 447 CB TYR A 31 19.464 43.180 36.512 1.00 0.00 C ATOM 448 CG TYR A 31 18.704 41.889 36.766 1.00 0.00 C ATOM 449 CD1 TYR A 31 17.598 41.558 35.957 1.00 0.00 C ATOM 450 CD2 TYR A 31 19.051 41.056 37.848 1.00 0.00 C ATOM 451 CE1 TYR A 31 16.849 40.391 36.217 1.00 0.00 C ATOM 452 CE2 TYR A 31 18.305 39.886 38.109 1.00 0.00 C ATOM 453 CZ TYR A 31 17.205 39.547 37.291 1.00 0.00 C ATOM 454 OH TYR A 31 16.476 38.436 37.576 1.00 0.00 O ATOM 455 OXT TYR A 31 21.530 45.267 35.768 1.00 0.00 O1- ATOM 0 H TYR A 31 21.643 42.053 36.724 1.00 0.00 H new ATOM 0 HA TYR A 31 20.032 42.667 34.494 1.00 0.00 H new ATOM 0 HB2 TYR A 31 19.984 43.459 37.428 1.00 0.00 H new ATOM 0 HB3 TYR A 31 18.742 43.969 36.303 1.00 0.00 H new ATOM 0 HD1 TYR A 31 17.323 42.201 35.134 1.00 0.00 H new ATOM 0 HD2 TYR A 31 19.889 41.313 38.479 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.003 40.143 35.594 1.00 0.00 H new ATOM 0 HE2 TYR A 31 18.577 39.248 38.937 1.00 0.00 H new ATOM 0 HH TYR A 31 16.869 37.976 38.347 1.00 0.00 H new TER 465 TYR A 31