USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 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+ 141:sc= 0.00496 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) 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 27 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0457) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.682 33.348 12.121 1.00 0.00 N ATOM 2 CA ALA A 1 16.881 33.681 13.539 1.00 0.00 C ATOM 3 C ALA A 1 17.814 32.662 14.178 1.00 0.00 C ATOM 4 O ALA A 1 17.610 31.457 14.026 1.00 0.00 O ATOM 5 CB ALA A 1 15.549 33.774 14.303 1.00 0.00 C ATOM 0 H1 ALA A 1 15.691 33.522 11.859 1.00 0.00 H new ATOM 0 H2 ALA A 1 17.304 33.940 11.535 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.910 32.345 11.965 1.00 0.00 H new ATOM 0 HA ALA A 1 17.340 34.668 13.596 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.744 34.022 15.346 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.927 34.549 13.856 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.031 32.817 14.249 1.00 0.00 H new ATOM 13 N PHE A 2 18.845 33.125 14.881 1.00 0.00 N ATOM 14 CA PHE A 2 19.871 32.271 15.482 1.00 0.00 C ATOM 15 C PHE A 2 19.397 31.624 16.787 1.00 0.00 C ATOM 16 O PHE A 2 18.698 32.244 17.590 1.00 0.00 O ATOM 17 CB PHE A 2 21.151 33.078 15.722 1.00 0.00 C ATOM 18 CG PHE A 2 21.711 33.724 14.472 1.00 0.00 C ATOM 19 CD1 PHE A 2 21.671 35.123 14.320 1.00 0.00 C ATOM 20 CD2 PHE A 2 22.286 32.926 13.464 1.00 0.00 C ATOM 21 CE1 PHE A 2 22.201 35.720 13.166 1.00 0.00 C ATOM 22 CE2 PHE A 2 22.816 33.528 12.310 1.00 0.00 C ATOM 23 CZ PHE A 2 22.772 34.923 12.161 1.00 0.00 C ATOM 0 H PHE A 2 18.995 34.119 15.053 1.00 0.00 H new ATOM 0 HA PHE A 2 20.076 31.463 14.780 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.947 33.854 16.460 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.908 32.421 16.151 1.00 0.00 H new ATOM 0 HD1 PHE A 2 21.232 35.737 15.092 1.00 0.00 H new ATOM 0 HD2 PHE A 2 22.320 31.853 13.578 1.00 0.00 H new ATOM 0 HE1 PHE A 2 22.170 36.793 13.051 1.00 0.00 H new ATOM 0 HE2 PHE A 2 23.258 32.917 11.537 1.00 0.00 H new ATOM 0 HZ PHE A 2 23.178 35.384 11.272 1.00 0.00 H new ATOM 33 N CYS A 3 19.832 30.392 17.029 1.00 0.00 N ATOM 34 CA CYS A 3 19.612 29.645 18.269 1.00 0.00 C ATOM 35 C CYS A 3 20.153 30.367 19.524 1.00 0.00 C ATOM 36 O CYS A 3 21.113 31.140 19.444 1.00 0.00 O ATOM 37 CB CYS A 3 20.308 28.297 18.066 1.00 0.00 C ATOM 38 SG CYS A 3 20.449 27.227 19.512 1.00 0.00 S ATOM 0 H CYS A 3 20.369 29.863 16.342 1.00 0.00 H new ATOM 0 HA CYS A 3 18.544 29.537 18.456 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.771 27.751 17.291 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.311 28.487 17.685 1.00 0.00 H new ATOM 43 N ASN A 4 19.565 30.093 20.696 1.00 0.00 N ATOM 44 CA ASN A 4 20.100 30.508 21.996 1.00 0.00 C ATOM 45 C ASN A 4 21.450 29.817 22.274 1.00 0.00 C ATOM 46 O ASN A 4 21.502 28.654 22.695 1.00 0.00 O ATOM 47 CB ASN A 4 19.089 30.184 23.110 1.00 0.00 C ATOM 48 CG ASN A 4 17.969 31.196 23.212 1.00 0.00 C ATOM 49 OD1 ASN A 4 18.103 32.216 23.868 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.837 30.939 22.606 1.00 0.00 N ATOM 0 H ASN A 4 18.692 29.570 20.767 1.00 0.00 H new ATOM 0 HA ASN A 4 20.267 31.585 21.976 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.663 29.197 22.929 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.613 30.135 24.064 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.059 31.594 22.680 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.734 30.084 22.060 1.00 0.00 H new ATOM 57 N LEU A 5 22.547 30.543 22.048 1.00 0.00 N ATOM 58 CA LEU A 5 23.916 30.103 22.316 1.00 0.00 C ATOM 59 C LEU A 5 24.195 29.929 23.817 1.00 0.00 C ATOM 60 O LEU A 5 24.774 28.922 24.221 1.00 0.00 O ATOM 61 CB LEU A 5 24.871 31.132 21.679 1.00 0.00 C ATOM 62 CG LEU A 5 26.368 30.885 21.944 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.851 29.575 21.316 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.181 32.038 21.367 1.00 0.00 C ATOM 0 H LEU A 5 22.504 31.485 21.660 1.00 0.00 H new ATOM 0 HA LEU A 5 24.071 29.117 21.877 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.705 31.140 20.602 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.611 32.124 22.049 1.00 0.00 H new ATOM 0 HG LEU A 5 26.506 30.816 23.023 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.912 29.440 21.527 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.288 28.741 21.736 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.697 29.610 20.237 1.00 0.00 H new ATOM 0 HD21 LEU A 5 28.241 31.865 21.554 1.00 0.00 H new ATOM 0 HD22 LEU A 5 27.008 32.104 20.293 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.877 32.971 21.841 1.00 0.00 H new ATOM 76 N ARG A 6 23.778 30.880 24.664 1.00 0.00 N ATOM 77 CA ARG A 6 24.128 30.895 26.097 1.00 0.00 C ATOM 78 C ARG A 6 23.506 29.724 26.867 1.00 0.00 C ATOM 79 O ARG A 6 24.191 29.064 27.647 1.00 0.00 O ATOM 80 CB ARG A 6 23.738 32.244 26.724 1.00 0.00 C ATOM 81 CG ARG A 6 24.415 33.478 26.100 1.00 0.00 C ATOM 82 CD ARG A 6 25.931 33.313 25.933 1.00 0.00 C ATOM 83 NE ARG A 6 26.580 34.603 25.666 1.00 0.00 N ATOM 84 CZ ARG A 6 27.841 34.790 25.324 1.00 0.00 C ATOM 85 NH1 ARG A 6 28.690 33.810 25.215 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 28.288 35.983 25.074 1.00 0.00 N ATOM 0 H ARG A 6 23.189 31.662 24.378 1.00 0.00 H new ATOM 0 HA ARG A 6 25.208 30.771 26.171 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.657 32.364 26.646 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.979 32.216 27.787 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.968 33.677 25.126 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.217 34.349 26.725 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.353 32.871 26.836 1.00 0.00 H new ATOM 0 HD3 ARG A 6 26.136 32.623 25.114 1.00 0.00 H new ATOM 0 HE ARG A 6 25.999 35.437 25.753 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.390 32.852 25.397 1.00 0.00 H new ATOM 0 HH12 ARG A 6 29.656 33.999 24.948 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.663 36.786 25.141 1.00 0.00 H new ATOM 0 HH22 ARG A 6 29.264 36.117 24.810 1.00 0.00 H new ATOM 100 N ARG A 7 22.243 29.395 26.564 1.00 0.00 N ATOM 101 CA ARG A 7 21.517 28.233 27.126 1.00 0.00 C ATOM 102 C ARG A 7 22.176 26.889 26.769 1.00 0.00 C ATOM 103 O ARG A 7 22.035 25.919 27.515 1.00 0.00 O ATOM 104 CB ARG A 7 20.032 28.257 26.700 1.00 0.00 C ATOM 105 CG ARG A 7 19.302 29.555 27.095 1.00 0.00 C ATOM 106 CD ARG A 7 17.797 29.489 26.794 1.00 0.00 C ATOM 107 NE ARG A 7 17.194 30.824 26.921 1.00 0.00 N ATOM 108 CZ ARG A 7 15.926 31.141 27.083 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.986 30.255 27.198 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.584 32.391 27.121 1.00 0.00 N ATOM 0 H ARG A 7 21.680 29.937 25.908 1.00 0.00 H new ATOM 0 HA ARG A 7 21.569 28.323 28.211 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.970 28.129 25.619 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.518 27.408 27.152 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.450 29.744 28.158 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.742 30.395 26.558 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.637 29.104 25.787 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.311 28.796 27.481 1.00 0.00 H new ATOM 0 HE ARG A 7 17.844 31.609 26.878 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.215 29.262 27.165 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.018 30.552 27.322 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.294 33.117 27.026 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.605 32.648 27.246 1.00 0.00 H new ATOM 124 N CYS A 8 22.912 26.842 25.653 1.00 0.00 N ATOM 125 CA CYS A 8 23.778 25.727 25.268 1.00 0.00 C ATOM 126 C CYS A 8 25.130 25.772 26.015 1.00 0.00 C ATOM 127 O CYS A 8 25.479 24.805 26.690 1.00 0.00 O ATOM 128 CB CYS A 8 23.916 25.740 23.737 1.00 0.00 C ATOM 129 SG CYS A 8 24.995 24.486 23.003 1.00 0.00 S ATOM 0 H CYS A 8 22.920 27.603 24.974 1.00 0.00 H new ATOM 0 HA CYS A 8 23.335 24.776 25.565 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.921 25.627 23.306 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.284 26.722 23.438 1.00 0.00 H new ATOM 134 N GLU A 9 25.852 26.905 25.999 1.00 0.00 N ATOM 135 CA GLU A 9 27.154 27.067 26.682 1.00 0.00 C ATOM 136 C GLU A 9 27.127 26.668 28.167 1.00 0.00 C ATOM 137 O GLU A 9 28.041 25.974 28.627 1.00 0.00 O ATOM 138 CB GLU A 9 27.649 28.525 26.596 1.00 0.00 C ATOM 139 CG GLU A 9 28.225 28.932 25.232 1.00 0.00 C ATOM 140 CD GLU A 9 29.003 30.259 25.300 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.977 30.416 24.522 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.683 31.144 26.133 1.00 0.00 O1- ATOM 0 H GLU A 9 25.548 27.745 25.507 1.00 0.00 H new ATOM 0 HA GLU A 9 27.830 26.392 26.157 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.820 29.190 26.837 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.413 28.680 27.358 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.885 28.144 24.869 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.413 29.025 24.510 1.00 0.00 H new ATOM 149 N LEU A 10 26.083 27.063 28.906 1.00 0.00 N ATOM 150 CA LEU A 10 25.934 26.730 30.328 1.00 0.00 C ATOM 151 C LEU A 10 25.698 25.228 30.559 1.00 0.00 C ATOM 152 O LEU A 10 26.227 24.668 31.516 1.00 0.00 O ATOM 153 CB LEU A 10 24.881 27.660 30.960 1.00 0.00 C ATOM 154 CG LEU A 10 23.397 27.355 30.696 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.833 26.367 31.717 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.561 28.632 30.809 1.00 0.00 C ATOM 0 H LEU A 10 25.316 27.624 28.534 1.00 0.00 H new ATOM 0 HA LEU A 10 26.873 26.917 30.849 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.036 27.655 32.039 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.080 28.674 30.614 1.00 0.00 H new ATOM 0 HG LEU A 10 23.342 26.931 29.693 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.782 26.177 31.497 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.390 25.432 31.664 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.924 26.787 32.719 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.513 28.399 30.619 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.665 29.047 31.811 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.909 29.361 30.077 1.00 0.00 H new ATOM 168 N SER A 11 24.978 24.554 29.659 1.00 0.00 N ATOM 169 CA SER A 11 24.792 23.094 29.721 1.00 0.00 C ATOM 170 C SER A 11 26.082 22.332 29.385 1.00 0.00 C ATOM 171 O SER A 11 26.407 21.329 30.022 1.00 0.00 O ATOM 172 CB SER A 11 23.657 22.663 28.791 1.00 0.00 C ATOM 173 OG SER A 11 23.384 21.289 28.978 1.00 0.00 O ATOM 0 H SER A 11 24.508 24.997 28.870 1.00 0.00 H new ATOM 0 HA SER A 11 24.527 22.842 30.748 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.763 23.252 28.995 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.933 22.851 27.753 1.00 0.00 H new ATOM 0 HG SER A 11 22.655 21.016 28.382 1.00 0.00 H new ATOM 179 N CYS A 12 26.882 22.849 28.447 1.00 0.00 N ATOM 180 CA CYS A 12 28.211 22.319 28.125 1.00 0.00 C ATOM 181 C CYS A 12 29.215 22.514 29.280 1.00 0.00 C ATOM 182 O CYS A 12 30.087 21.666 29.504 1.00 0.00 O ATOM 183 CB CYS A 12 28.703 22.990 26.837 1.00 0.00 C ATOM 184 SG CYS A 12 27.597 22.826 25.413 1.00 0.00 S ATOM 0 H CYS A 12 26.621 23.658 27.883 1.00 0.00 H new ATOM 0 HA CYS A 12 28.135 21.242 27.976 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.859 24.050 27.035 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.673 22.568 26.574 1.00 0.00 H new ATOM 189 N ARG A 13 29.058 23.587 30.074 1.00 0.00 N ATOM 190 CA ARG A 13 29.858 23.844 31.284 1.00 0.00 C ATOM 191 C ARG A 13 29.716 22.724 32.326 1.00 0.00 C ATOM 192 O ARG A 13 30.693 22.422 33.009 1.00 0.00 O ATOM 193 CB ARG A 13 29.477 25.215 31.880 1.00 0.00 C ATOM 194 CG ARG A 13 30.519 25.784 32.859 1.00 0.00 C ATOM 195 CD ARG A 13 31.585 26.690 32.219 1.00 0.00 C ATOM 196 NE ARG A 13 32.437 26.013 31.220 1.00 0.00 N ATOM 197 CZ ARG A 13 33.571 25.368 31.446 1.00 0.00 C ATOM 198 NH1 ARG A 13 34.038 25.096 32.626 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 34.313 24.945 30.475 1.00 0.00 N ATOM 0 H ARG A 13 28.362 24.310 29.891 1.00 0.00 H new ATOM 0 HA ARG A 13 30.909 23.862 30.994 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.332 25.926 31.066 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.521 25.122 32.396 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.999 26.350 33.631 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.020 24.953 33.356 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.088 27.535 31.743 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.220 27.096 33.006 1.00 0.00 H new ATOM 0 HE ARG A 13 32.117 26.046 30.252 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.522 25.384 33.457 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.921 24.594 32.722 1.00 0.00 H new ATOM 0 HH21 ARG A 13 34.029 25.106 29.509 1.00 0.00 H new ATOM 0 HH22 ARG A 13 35.182 24.451 30.675 1.00 0.00 H new ATOM 213 N SER A 14 28.575 22.027 32.368 1.00 0.00 N ATOM 214 CA SER A 14 28.356 20.846 33.228 1.00 0.00 C ATOM 215 C SER A 14 29.245 19.644 32.893 1.00 0.00 C ATOM 216 O SER A 14 29.382 18.744 33.714 1.00 0.00 O ATOM 217 CB SER A 14 26.897 20.386 33.151 1.00 0.00 C ATOM 218 OG SER A 14 26.021 21.460 33.439 1.00 0.00 O ATOM 0 H SER A 14 27.763 22.266 31.799 1.00 0.00 H new ATOM 0 HA SER A 14 28.620 21.182 34.231 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.686 19.994 32.156 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.729 19.573 33.857 1.00 0.00 H new ATOM 0 HG SER A 14 25.093 21.149 33.384 1.00 0.00 H new ATOM 224 N LEU A 15 29.865 19.613 31.709 1.00 0.00 N ATOM 225 CA LEU A 15 30.902 18.641 31.332 1.00 0.00 C ATOM 226 C LEU A 15 32.324 19.234 31.435 1.00 0.00 C ATOM 227 O LEU A 15 33.315 18.498 31.393 1.00 0.00 O ATOM 228 CB LEU A 15 30.638 18.145 29.900 1.00 0.00 C ATOM 229 CG LEU A 15 29.186 17.821 29.508 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.127 17.357 28.054 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.572 16.734 30.389 1.00 0.00 C ATOM 0 H LEU A 15 29.656 20.279 30.966 1.00 0.00 H new ATOM 0 HA LEU A 15 30.851 17.808 32.033 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.010 18.902 29.210 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.236 17.247 29.741 1.00 0.00 H new ATOM 0 HG LEU A 15 28.613 18.738 29.645 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.095 17.130 27.786 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.505 18.146 27.405 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.738 16.463 27.932 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.547 16.543 30.071 1.00 0.00 H new ATOM 0 HD22 LEU A 15 29.157 15.819 30.298 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.574 17.064 31.428 1.00 0.00 H new ATOM 243 N GLY A 16 32.430 20.565 31.538 1.00 0.00 N ATOM 244 CA GLY A 16 33.682 21.330 31.467 1.00 0.00 C ATOM 245 C GLY A 16 34.108 21.739 30.049 1.00 0.00 C ATOM 246 O GLY A 16 35.307 21.904 29.816 1.00 0.00 O ATOM 0 H GLY A 16 31.615 21.162 31.678 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.576 22.230 32.073 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.480 20.737 31.914 1.00 0.00 H new ATOM 250 N LEU A 17 33.165 21.877 29.099 1.00 0.00 N ATOM 251 CA LEU A 17 33.437 22.270 27.700 1.00 0.00 C ATOM 252 C LEU A 17 32.587 23.466 27.226 1.00 0.00 C ATOM 253 O LEU A 17 31.651 23.895 27.908 1.00 0.00 O ATOM 254 CB LEU A 17 33.363 21.080 26.706 1.00 0.00 C ATOM 255 CG LEU A 17 32.631 19.802 27.122 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.234 18.964 25.907 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.504 18.882 27.978 1.00 0.00 C ATOM 0 H LEU A 17 32.175 21.716 29.283 1.00 0.00 H new ATOM 0 HA LEU A 17 34.473 22.610 27.702 1.00 0.00 H new ATOM 0 HB2 LEU A 17 32.893 21.445 25.793 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.386 20.803 26.449 1.00 0.00 H new ATOM 0 HG LEU A 17 31.762 20.148 27.681 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.716 18.064 26.239 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.574 19.546 25.264 1.00 0.00 H new ATOM 0 HD13 LEU A 17 33.128 18.684 25.350 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.938 17.990 28.247 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.391 18.593 27.414 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.806 19.407 28.884 1.00 0.00 H new ATOM 269 N LEU A 18 32.923 24.016 26.055 1.00 0.00 N ATOM 270 CA LEU A 18 32.216 25.150 25.440 1.00 0.00 C ATOM 271 C LEU A 18 31.049 24.669 24.571 1.00 0.00 C ATOM 272 O LEU A 18 31.030 23.518 24.135 1.00 0.00 O ATOM 273 CB LEU A 18 33.198 26.092 24.706 1.00 0.00 C ATOM 274 CG LEU A 18 33.742 25.642 23.333 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.815 26.008 22.168 1.00 0.00 C ATOM 276 CD2 LEU A 18 35.077 26.338 23.057 1.00 0.00 C ATOM 0 H LEU A 18 33.708 23.681 25.496 1.00 0.00 H new ATOM 0 HA LEU A 18 31.767 25.752 26.230 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.701 27.053 24.570 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.050 26.264 25.363 1.00 0.00 H new ATOM 0 HG LEU A 18 33.835 24.557 23.389 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.254 25.664 21.232 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.846 25.531 22.311 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.685 27.090 22.132 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.460 26.019 22.087 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.930 27.418 23.052 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.793 26.073 23.835 1.00 0.00 H new ATOM 288 N GLY A 19 30.085 25.555 24.313 1.00 0.00 N ATOM 289 CA GLY A 19 28.906 25.268 23.489 1.00 0.00 C ATOM 290 C GLY A 19 28.839 26.070 22.185 1.00 0.00 C ATOM 291 O GLY A 19 29.324 27.203 22.106 1.00 0.00 O ATOM 0 H GLY A 19 30.101 26.508 24.676 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.895 24.205 23.249 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.009 25.472 24.074 1.00 0.00 H new ATOM 295 N LYS A 20 28.209 25.465 21.174 1.00 0.00 N ATOM 296 CA LYS A 20 27.885 26.013 19.844 1.00 0.00 C ATOM 297 C LYS A 20 26.500 25.510 19.438 1.00 0.00 C ATOM 298 O LYS A 20 26.124 24.394 19.802 1.00 0.00 O ATOM 299 CB LYS A 20 28.902 25.531 18.790 1.00 0.00 C ATOM 300 CG LYS A 20 30.358 25.942 19.040 1.00 0.00 C ATOM 301 CD LYS A 20 30.672 27.403 18.701 1.00 0.00 C ATOM 302 CE LYS A 20 32.148 27.659 19.035 1.00 0.00 C ATOM 303 NZ LYS A 20 32.682 28.856 18.352 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.884 24.502 21.267 1.00 0.00 H new ATOM 0 HA LYS A 20 27.914 27.101 19.895 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.854 24.443 18.735 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.597 25.913 17.816 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.597 25.766 20.089 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.011 25.297 18.452 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.480 27.599 17.646 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.030 28.074 19.272 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.258 27.780 20.113 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.738 26.788 18.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.681 28.986 18.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.603 28.732 17.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.138 29.693 18.643 1.00 0.00 H new ATOM 317 N CYS A 21 25.752 26.268 18.644 1.00 0.00 N ATOM 318 CA CYS A 21 24.416 25.835 18.212 1.00 0.00 C ATOM 319 C CYS A 21 24.220 25.944 16.696 1.00 0.00 C ATOM 320 O CYS A 21 24.346 27.025 16.124 1.00 0.00 O ATOM 321 CB CYS A 21 23.342 26.577 19.003 1.00 0.00 C ATOM 322 SG CYS A 21 21.712 25.815 18.820 1.00 0.00 S ATOM 0 H CYS A 21 26.039 27.179 18.286 1.00 0.00 H new ATOM 0 HA CYS A 21 24.319 24.772 18.433 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.617 26.595 20.058 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.297 27.613 18.668 1.00 0.00 H new ATOM 327 N ILE A 22 23.914 24.820 16.050 1.00 0.00 N ATOM 328 CA ILE A 22 23.785 24.711 14.585 1.00 0.00 C ATOM 329 C ILE A 22 22.525 23.910 14.236 1.00 0.00 C ATOM 330 O ILE A 22 22.287 22.840 14.802 1.00 0.00 O ATOM 331 CB ILE A 22 25.062 24.099 13.951 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.296 24.999 14.205 1.00 0.00 C ATOM 333 CG2 ILE A 22 24.876 23.872 12.437 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.631 24.433 13.708 1.00 0.00 C ATOM 0 H ILE A 22 23.744 23.938 16.534 1.00 0.00 H new ATOM 0 HA ILE A 22 23.680 25.710 14.162 1.00 0.00 H new ATOM 0 HB ILE A 22 25.233 23.134 14.428 1.00 0.00 H new ATOM 0 HG12 ILE A 22 26.127 25.963 13.725 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.375 25.186 15.276 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.786 23.442 12.019 1.00 0.00 H new ATOM 0 HG22 ILE A 22 24.043 23.189 12.271 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.667 24.824 11.949 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.431 25.138 13.933 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.832 23.484 14.206 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.580 24.274 12.631 1.00 0.00 H new ATOM 346 N GLY A 23 21.731 24.403 13.281 1.00 0.00 N ATOM 347 CA GLY A 23 20.514 23.727 12.820 1.00 0.00 C ATOM 348 C GLY A 23 19.451 23.605 13.916 1.00 0.00 C ATOM 349 O GLY A 23 18.898 22.522 14.099 1.00 0.00 O ATOM 0 H GLY A 23 21.915 25.286 12.804 1.00 0.00 H new ATOM 0 HA2 GLY A 23 20.097 24.275 11.975 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.772 22.732 12.458 1.00 0.00 H new ATOM 353 N GLU A 24 19.223 24.687 14.672 1.00 0.00 N ATOM 354 CA GLU A 24 18.367 24.776 15.875 1.00 0.00 C ATOM 355 C GLU A 24 18.820 23.913 17.077 1.00 0.00 C ATOM 356 O GLU A 24 18.136 23.886 18.104 1.00 0.00 O ATOM 357 CB GLU A 24 16.874 24.538 15.533 1.00 0.00 C ATOM 358 CG GLU A 24 16.327 25.459 14.435 1.00 0.00 C ATOM 359 CD GLU A 24 14.908 25.072 14.004 1.00 0.00 C ATOM 360 OE1 GLU A 24 13.925 25.732 14.434 1.00 0.00 O ATOM 361 OE2 GLU A 24 14.770 24.134 13.185 1.00 0.00 O1- ATOM 0 H GLU A 24 19.656 25.583 14.451 1.00 0.00 H new ATOM 0 HA GLU A 24 18.489 25.804 16.218 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.745 23.502 15.220 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.279 24.675 16.436 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.327 26.488 14.794 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.990 25.423 13.570 1.00 0.00 H new ATOM 368 N GLU A 25 19.958 23.210 16.990 1.00 0.00 N ATOM 369 CA GLU A 25 20.378 22.190 17.961 1.00 0.00 C ATOM 370 C GLU A 25 21.758 22.460 18.588 1.00 0.00 C ATOM 371 O GLU A 25 22.740 22.742 17.893 1.00 0.00 O ATOM 372 CB GLU A 25 20.337 20.820 17.263 1.00 0.00 C ATOM 373 CG GLU A 25 20.296 19.630 18.231 1.00 0.00 C ATOM 374 CD GLU A 25 18.861 19.286 18.641 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.191 20.103 19.319 1.00 0.00 O ATOM 376 OE2 GLU A 25 18.384 18.198 18.249 1.00 0.00 O1- ATOM 0 H GLU A 25 20.625 23.337 16.229 1.00 0.00 H new ATOM 0 HA GLU A 25 19.684 22.215 18.801 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.461 20.779 16.615 1.00 0.00 H new ATOM 0 HB3 GLU A 25 21.213 20.724 16.621 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.759 18.762 17.761 1.00 0.00 H new ATOM 0 HG3 GLU A 25 20.883 19.863 19.119 1.00 0.00 H new ATOM 383 N CYS A 26 21.853 22.334 19.913 1.00 0.00 N ATOM 384 CA CYS A 26 23.088 22.510 20.680 1.00 0.00 C ATOM 385 C CYS A 26 24.115 21.378 20.460 1.00 0.00 C ATOM 386 O CYS A 26 23.752 20.211 20.282 1.00 0.00 O ATOM 387 CB CYS A 26 22.698 22.627 22.165 1.00 0.00 C ATOM 388 SG CYS A 26 24.047 22.723 23.378 1.00 0.00 S ATOM 0 H CYS A 26 21.051 22.100 20.498 1.00 0.00 H new ATOM 0 HA CYS A 26 23.590 23.414 20.333 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.077 23.515 22.281 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.077 21.768 22.419 1.00 0.00 H new ATOM 393 N LYS A 27 25.406 21.730 20.482 1.00 0.00 N ATOM 394 CA LYS A 27 26.557 20.808 20.564 1.00 0.00 C ATOM 395 C LYS A 27 27.645 21.391 21.479 1.00 0.00 C ATOM 396 O LYS A 27 27.872 22.601 21.484 1.00 0.00 O ATOM 397 CB LYS A 27 27.117 20.500 19.160 1.00 0.00 C ATOM 398 CG LYS A 27 28.063 19.287 19.101 1.00 0.00 C ATOM 399 CD LYS A 27 27.334 17.935 19.166 1.00 0.00 C ATOM 400 CE LYS A 27 26.570 17.587 17.885 1.00 0.00 C ATOM 401 NZ LYS A 27 27.479 17.307 16.750 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.695 22.707 20.442 1.00 0.00 H new ATOM 0 HA LYS A 27 26.216 19.868 20.997 1.00 0.00 H new ATOM 0 HB2 LYS A 27 26.283 20.327 18.480 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.650 21.378 18.795 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.643 19.334 18.179 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.771 19.349 19.927 1.00 0.00 H new ATOM 0 HD2 LYS A 27 28.061 17.149 19.370 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.636 17.948 20.003 1.00 0.00 H new ATOM 0 HE2 LYS A 27 25.939 16.717 18.066 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.908 18.413 17.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 26.928 16.946 15.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 27.966 18.183 16.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.182 16.596 17.035 1.00 0.00 H new ATOM 415 N CYS A 28 28.337 20.527 22.213 1.00 0.00 N ATOM 416 CA CYS A 28 29.424 20.866 23.127 1.00 0.00 C ATOM 417 C CYS A 28 30.769 20.281 22.656 1.00 0.00 C ATOM 418 O CYS A 28 30.829 19.129 22.204 1.00 0.00 O ATOM 419 CB CYS A 28 29.071 20.364 24.533 1.00 0.00 C ATOM 420 SG CYS A 28 27.439 20.822 25.165 1.00 0.00 S ATOM 0 H CYS A 28 28.148 19.525 22.187 1.00 0.00 H new ATOM 0 HA CYS A 28 29.541 21.950 23.145 1.00 0.00 H new ATOM 0 HB2 CYS A 28 29.146 19.277 24.536 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.823 20.737 25.228 1.00 0.00 H new ATOM 425 N VAL A 29 31.861 21.039 22.805 1.00 0.00 N ATOM 426 CA VAL A 29 33.213 20.634 22.369 1.00 0.00 C ATOM 427 C VAL A 29 34.310 21.012 23.371 1.00 0.00 C ATOM 428 O VAL A 29 34.316 22.116 23.918 1.00 0.00 O ATOM 429 CB VAL A 29 33.559 21.158 20.954 1.00 0.00 C ATOM 430 CG1 VAL A 29 32.607 20.610 19.885 1.00 0.00 C ATOM 431 CG2 VAL A 29 33.568 22.689 20.841 1.00 0.00 C ATOM 0 H VAL A 29 31.836 21.963 23.236 1.00 0.00 H new ATOM 0 HA VAL A 29 33.183 19.545 22.325 1.00 0.00 H new ATOM 0 HB VAL A 29 34.572 20.794 20.781 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.889 21.005 18.909 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.668 19.522 19.867 1.00 0.00 H new ATOM 0 HG13 VAL A 29 31.586 20.913 20.117 1.00 0.00 H new ATOM 0 HG21 VAL A 29 33.819 22.977 19.820 1.00 0.00 H new ATOM 0 HG22 VAL A 29 32.582 23.078 21.096 1.00 0.00 H new ATOM 0 HG23 VAL A 29 34.309 23.100 21.526 1.00 0.00 H new ATOM 441 N TYR A 30 35.254 20.087 23.594 1.00 0.00 N ATOM 442 CA TYR A 30 36.504 20.317 24.336 1.00 0.00 C ATOM 443 C TYR A 30 37.379 21.342 23.607 1.00 0.00 C ATOM 444 O TYR A 30 37.731 21.087 22.422 1.00 0.00 O ATOM 445 CB TYR A 30 37.257 18.993 24.545 1.00 0.00 C ATOM 446 CG TYR A 30 36.639 18.031 25.544 1.00 0.00 C ATOM 447 CD1 TYR A 30 35.694 17.074 25.127 1.00 0.00 C ATOM 448 CD2 TYR A 30 37.072 18.040 26.883 1.00 0.00 C ATOM 449 CE1 TYR A 30 35.202 16.118 26.036 1.00 0.00 C ATOM 450 CE2 TYR A 30 36.568 17.098 27.802 1.00 0.00 C ATOM 451 CZ TYR A 30 35.636 16.127 27.379 1.00 0.00 C ATOM 452 OH TYR A 30 35.177 15.178 28.236 1.00 0.00 O ATOM 453 OXT TYR A 30 37.734 22.363 24.229 1.00 0.00 O1- ATOM 0 H TYR A 30 35.167 19.129 23.253 1.00 0.00 H new ATOM 0 HA TYR A 30 36.258 20.722 25.318 1.00 0.00 H new ATOM 0 HB2 TYR A 30 37.337 18.487 23.583 1.00 0.00 H new ATOM 0 HB3 TYR A 30 38.272 19.222 24.870 1.00 0.00 H new ATOM 0 HD1 TYR A 30 35.345 17.073 24.105 1.00 0.00 H new ATOM 0 HD2 TYR A 30 37.795 18.773 27.208 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.491 15.376 25.705 1.00 0.00 H new ATOM 0 HE2 TYR A 30 36.895 17.119 28.831 1.00 0.00 H new ATOM 0 HH TYR A 30 35.570 15.320 29.122 1.00 0.00 H new TER 463 TYR A 30