USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc=-0.00103 K(o=-0.001,f=-3.1) 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 19.929 21.534 19.380 1.00 0.00 N ATOM 2 CA ALA A 1 20.511 22.479 20.359 1.00 0.00 C ATOM 3 C ALA A 1 21.475 23.452 19.682 1.00 0.00 C ATOM 4 O ALA A 1 22.541 23.041 19.215 1.00 0.00 O ATOM 5 CB ALA A 1 21.222 21.724 21.490 1.00 0.00 C ATOM 0 H1 ALA A 1 19.279 20.886 19.868 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.408 22.065 18.653 1.00 0.00 H new ATOM 0 H3 ALA A 1 20.691 20.987 18.930 1.00 0.00 H new ATOM 0 HA ALA A 1 19.692 23.056 20.788 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.642 22.439 22.197 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.507 21.082 22.004 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.023 21.114 21.073 1.00 0.00 H new ATOM 13 N PHE A 2 21.102 24.733 19.626 1.00 0.00 N ATOM 14 CA PHE A 2 21.831 25.806 18.933 1.00 0.00 C ATOM 15 C PHE A 2 21.808 27.101 19.770 1.00 0.00 C ATOM 16 O PHE A 2 21.099 28.057 19.446 1.00 0.00 O ATOM 17 CB PHE A 2 21.238 26.008 17.523 1.00 0.00 C ATOM 18 CG PHE A 2 21.093 24.747 16.690 1.00 0.00 C ATOM 19 CD1 PHE A 2 22.236 24.066 16.235 1.00 0.00 C ATOM 20 CD2 PHE A 2 19.813 24.241 16.389 1.00 0.00 C ATOM 21 CE1 PHE A 2 22.103 22.884 15.486 1.00 0.00 C ATOM 22 CE2 PHE A 2 19.681 23.059 15.639 1.00 0.00 C ATOM 23 CZ PHE A 2 20.825 22.381 15.186 1.00 0.00 C ATOM 0 H PHE A 2 20.251 25.067 20.079 1.00 0.00 H new ATOM 0 HA PHE A 2 22.877 25.524 18.816 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.257 26.472 17.623 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.869 26.711 16.980 1.00 0.00 H new ATOM 0 HD1 PHE A 2 23.219 24.452 16.462 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.932 24.762 16.735 1.00 0.00 H new ATOM 0 HE1 PHE A 2 22.983 22.362 15.141 1.00 0.00 H new ATOM 0 HE2 PHE A 2 18.699 22.672 15.411 1.00 0.00 H new ATOM 0 HZ PHE A 2 20.723 21.474 14.608 1.00 0.00 H new ATOM 33 N CYS A 3 22.568 27.133 20.867 1.00 0.00 N ATOM 34 CA CYS A 3 22.515 28.160 21.917 1.00 0.00 C ATOM 35 C CYS A 3 21.119 28.300 22.564 1.00 0.00 C ATOM 36 O CYS A 3 20.391 29.265 22.318 1.00 0.00 O ATOM 37 CB CYS A 3 23.117 29.485 21.432 1.00 0.00 C ATOM 38 SG CYS A 3 23.757 30.520 22.775 1.00 0.00 S ATOM 0 H CYS A 3 23.267 26.415 21.059 1.00 0.00 H new ATOM 0 HA CYS A 3 23.150 27.818 22.735 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.924 29.274 20.730 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.357 30.042 20.885 1.00 0.00 H new ATOM 43 N ASN A 4 20.742 27.310 23.385 1.00 0.00 N ATOM 44 CA ASN A 4 19.471 27.261 24.121 1.00 0.00 C ATOM 45 C ASN A 4 19.404 28.363 25.202 1.00 0.00 C ATOM 46 O ASN A 4 19.834 28.171 26.346 1.00 0.00 O ATOM 47 CB ASN A 4 19.286 25.853 24.722 1.00 0.00 C ATOM 48 CG ASN A 4 19.180 24.753 23.681 1.00 0.00 C ATOM 49 OD1 ASN A 4 20.178 24.336 23.105 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.998 24.238 23.435 1.00 0.00 N ATOM 0 H ASN A 4 21.331 26.496 23.561 1.00 0.00 H new ATOM 0 HA ASN A 4 18.649 27.456 23.432 1.00 0.00 H new ATOM 0 HB2 ASN A 4 20.126 25.636 25.382 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.387 25.846 25.338 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.902 23.482 22.758 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.175 24.594 23.921 1.00 0.00 H new ATOM 57 N LEU A 5 18.891 29.534 24.824 1.00 0.00 N ATOM 58 CA LEU A 5 18.854 30.750 25.637 1.00 0.00 C ATOM 59 C LEU A 5 17.845 30.651 26.788 1.00 0.00 C ATOM 60 O LEU A 5 18.144 31.080 27.902 1.00 0.00 O ATOM 61 CB LEU A 5 18.582 31.910 24.655 1.00 0.00 C ATOM 62 CG LEU A 5 18.519 33.363 25.161 1.00 0.00 C ATOM 63 CD1 LEU A 5 17.204 33.714 25.855 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.698 33.726 26.058 1.00 0.00 C ATOM 0 H LEU A 5 18.472 29.667 23.904 1.00 0.00 H new ATOM 0 HA LEU A 5 19.799 30.919 26.153 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.355 31.870 23.887 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.633 31.699 24.163 1.00 0.00 H new ATOM 0 HG LEU A 5 18.578 33.967 24.255 1.00 0.00 H new ATOM 0 HD11 LEU A 5 17.232 34.753 26.184 1.00 0.00 H new ATOM 0 HD12 LEU A 5 16.377 33.577 25.158 1.00 0.00 H new ATOM 0 HD13 LEU A 5 17.063 33.063 26.718 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.601 34.761 26.385 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.708 33.070 26.928 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.628 33.606 25.502 1.00 0.00 H new ATOM 76 N ARG A 6 16.674 30.039 26.572 1.00 0.00 N ATOM 77 CA ARG A 6 15.642 29.920 27.615 1.00 0.00 C ATOM 78 C ARG A 6 16.074 29.020 28.768 1.00 0.00 C ATOM 79 O ARG A 6 15.953 29.426 29.920 1.00 0.00 O ATOM 80 CB ARG A 6 14.299 29.495 26.999 1.00 0.00 C ATOM 81 CG ARG A 6 13.152 29.707 28.010 1.00 0.00 C ATOM 82 CD ARG A 6 11.769 29.712 27.348 1.00 0.00 C ATOM 83 NE ARG A 6 11.501 28.453 26.638 1.00 0.00 N ATOM 84 CZ ARG A 6 10.919 27.369 27.114 1.00 0.00 C ATOM 85 NH1 ARG A 6 10.404 27.273 28.307 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 10.844 26.298 26.391 1.00 0.00 N ATOM 0 H ARG A 6 16.415 29.616 25.681 1.00 0.00 H new ATOM 0 HA ARG A 6 15.503 30.906 28.058 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.107 30.073 26.095 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.343 28.447 26.704 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.187 28.919 28.762 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.304 30.652 28.531 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.003 29.872 28.107 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.704 30.545 26.648 1.00 0.00 H new ATOM 0 HE ARG A 6 11.800 28.413 25.664 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.436 28.071 28.942 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.969 26.400 28.606 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.236 26.290 25.449 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.393 25.462 26.763 1.00 0.00 H new ATOM 100 N ARG A 7 16.658 27.845 28.493 1.00 0.00 N ATOM 101 CA ARG A 7 17.159 26.942 29.561 1.00 0.00 C ATOM 102 C ARG A 7 18.232 27.624 30.421 1.00 0.00 C ATOM 103 O ARG A 7 18.244 27.456 31.642 1.00 0.00 O ATOM 104 CB ARG A 7 17.678 25.611 28.980 1.00 0.00 C ATOM 105 CG ARG A 7 16.709 24.885 28.030 1.00 0.00 C ATOM 106 CD ARG A 7 15.325 24.569 28.615 1.00 0.00 C ATOM 107 NE ARG A 7 14.405 24.149 27.544 1.00 0.00 N ATOM 108 CZ ARG A 7 13.297 23.437 27.646 1.00 0.00 C ATOM 109 NH1 ARG A 7 12.789 23.044 28.775 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 12.679 23.103 26.553 1.00 0.00 N ATOM 0 H ARG A 7 16.799 27.491 27.547 1.00 0.00 H new ATOM 0 HA ARG A 7 16.313 26.713 30.209 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.608 25.805 28.445 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.919 24.943 29.806 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.576 25.496 27.137 1.00 0.00 H new ATOM 0 HG3 ARG A 7 17.172 23.951 27.711 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.409 23.780 29.362 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.927 25.448 29.123 1.00 0.00 H new ATOM 0 HE ARG A 7 14.656 24.447 26.601 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.250 23.284 29.653 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.929 22.496 28.784 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.052 23.390 25.648 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.821 22.553 26.600 1.00 0.00 H new ATOM 124 N CYS A 8 19.063 28.446 29.780 1.00 0.00 N ATOM 125 CA CYS A 8 20.082 29.286 30.406 1.00 0.00 C ATOM 126 C CYS A 8 19.492 30.419 31.268 1.00 0.00 C ATOM 127 O CYS A 8 19.909 30.572 32.411 1.00 0.00 O ATOM 128 CB CYS A 8 20.964 29.821 29.278 1.00 0.00 C ATOM 129 SG CYS A 8 22.232 31.031 29.710 1.00 0.00 S ATOM 0 H CYS A 8 19.043 28.548 28.765 1.00 0.00 H new ATOM 0 HA CYS A 8 20.666 28.694 31.110 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.457 28.971 28.806 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.314 30.270 28.527 1.00 0.00 H new ATOM 134 N GLU A 9 18.488 31.169 30.797 1.00 0.00 N ATOM 135 CA GLU A 9 17.825 32.209 31.605 1.00 0.00 C ATOM 136 C GLU A 9 17.228 31.648 32.906 1.00 0.00 C ATOM 137 O GLU A 9 17.500 32.181 33.987 1.00 0.00 O ATOM 138 CB GLU A 9 16.727 32.907 30.782 1.00 0.00 C ATOM 139 CG GLU A 9 17.301 34.004 29.877 1.00 0.00 C ATOM 140 CD GLU A 9 16.225 34.920 29.272 1.00 0.00 C ATOM 141 OE1 GLU A 9 15.081 34.469 29.002 1.00 0.00 O ATOM 142 OE2 GLU A 9 16.526 36.108 29.022 1.00 0.00 O1- ATOM 0 H GLU A 9 18.112 31.076 29.853 1.00 0.00 H new ATOM 0 HA GLU A 9 18.591 32.933 31.883 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.206 32.169 30.172 1.00 0.00 H new ATOM 0 HB3 GLU A 9 15.989 33.342 31.456 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.002 34.609 30.452 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.868 33.540 29.070 1.00 0.00 H new ATOM 149 N LEU A 10 16.491 30.534 32.810 1.00 0.00 N ATOM 150 CA LEU A 10 15.897 29.833 33.957 1.00 0.00 C ATOM 151 C LEU A 10 16.972 29.366 34.951 1.00 0.00 C ATOM 152 O LEU A 10 16.804 29.513 36.163 1.00 0.00 O ATOM 153 CB LEU A 10 15.082 28.622 33.456 1.00 0.00 C ATOM 154 CG LEU A 10 13.954 28.972 32.471 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.418 27.708 31.802 1.00 0.00 C ATOM 156 CD2 LEU A 10 12.787 29.691 33.140 1.00 0.00 C ATOM 0 H LEU A 10 16.287 30.086 31.917 1.00 0.00 H new ATOM 0 HA LEU A 10 15.241 30.530 34.479 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.761 27.918 32.975 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.650 28.111 34.316 1.00 0.00 H new ATOM 0 HG LEU A 10 14.394 29.643 31.734 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.620 27.974 31.108 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.223 27.215 31.257 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.027 27.032 32.562 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.022 29.913 32.396 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.364 29.054 33.917 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.140 30.621 33.586 1.00 0.00 H new ATOM 168 N SER A 11 18.089 28.859 34.422 1.00 0.00 N ATOM 169 CA SER A 11 19.266 28.438 35.197 1.00 0.00 C ATOM 170 C SER A 11 19.949 29.604 35.927 1.00 0.00 C ATOM 171 O SER A 11 20.219 29.514 37.127 1.00 0.00 O ATOM 172 CB SER A 11 20.267 27.738 34.271 1.00 0.00 C ATOM 173 OG SER A 11 21.437 27.371 34.975 1.00 0.00 O ATOM 0 H SER A 11 18.206 28.725 33.418 1.00 0.00 H new ATOM 0 HA SER A 11 18.917 27.748 35.965 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.807 26.851 33.836 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.528 28.399 33.445 1.00 0.00 H new ATOM 0 HG SER A 11 22.060 26.925 34.364 1.00 0.00 H new ATOM 179 N CYS A 12 20.208 30.722 35.244 1.00 0.00 N ATOM 180 CA CYS A 12 20.853 31.893 35.843 1.00 0.00 C ATOM 181 C CYS A 12 19.946 32.600 36.870 1.00 0.00 C ATOM 182 O CYS A 12 20.448 33.173 37.840 1.00 0.00 O ATOM 183 CB CYS A 12 21.306 32.853 34.737 1.00 0.00 C ATOM 184 SG CYS A 12 22.478 32.163 33.536 1.00 0.00 S ATOM 0 H CYS A 12 19.976 30.841 34.258 1.00 0.00 H new ATOM 0 HA CYS A 12 21.728 31.552 36.397 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.424 33.202 34.199 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.762 33.727 35.203 1.00 0.00 H new ATOM 189 N ARG A 13 18.614 32.507 36.733 1.00 0.00 N ATOM 190 CA ARG A 13 17.660 33.066 37.710 1.00 0.00 C ATOM 191 C ARG A 13 17.852 32.471 39.111 1.00 0.00 C ATOM 192 O ARG A 13 17.795 33.214 40.090 1.00 0.00 O ATOM 193 CB ARG A 13 16.224 32.888 37.189 1.00 0.00 C ATOM 194 CG ARG A 13 15.187 33.624 38.058 1.00 0.00 C ATOM 195 CD ARG A 13 13.828 33.745 37.357 1.00 0.00 C ATOM 196 NE ARG A 13 13.238 32.435 37.046 1.00 0.00 N ATOM 197 CZ ARG A 13 12.204 32.212 36.260 1.00 0.00 C ATOM 198 NH1 ARG A 13 11.480 33.148 35.724 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 11.878 30.994 35.968 1.00 0.00 N ATOM 0 H ARG A 13 18.166 32.043 35.943 1.00 0.00 H new ATOM 0 HA ARG A 13 17.856 34.133 37.816 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.164 33.258 36.165 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.981 31.826 37.159 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.062 33.092 39.001 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.559 34.619 38.301 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.143 34.307 37.992 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.947 34.314 36.435 1.00 0.00 H new ATOM 0 HE ARG A 13 13.671 31.620 37.481 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.699 34.128 35.903 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.692 32.903 35.124 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.420 30.217 36.345 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.079 30.812 35.360 1.00 0.00 H new ATOM 213 N SER A 14 18.218 31.192 39.215 1.00 0.00 N ATOM 214 CA SER A 14 18.539 30.517 40.488 1.00 0.00 C ATOM 215 C SER A 14 19.824 31.037 41.155 1.00 0.00 C ATOM 216 O SER A 14 20.017 30.858 42.361 1.00 0.00 O ATOM 217 CB SER A 14 18.675 29.015 40.234 1.00 0.00 C ATOM 218 OG SER A 14 17.528 28.527 39.559 1.00 0.00 O ATOM 0 H SER A 14 18.303 30.579 38.405 1.00 0.00 H new ATOM 0 HA SER A 14 17.722 30.733 41.176 1.00 0.00 H new ATOM 0 HB2 SER A 14 19.567 28.819 39.639 1.00 0.00 H new ATOM 0 HB3 SER A 14 18.801 28.489 41.180 1.00 0.00 H new ATOM 0 HG SER A 14 17.627 27.565 39.400 1.00 0.00 H new ATOM 224 N LEU A 15 20.684 31.708 40.380 1.00 0.00 N ATOM 225 CA LEU A 15 21.902 32.405 40.814 1.00 0.00 C ATOM 226 C LEU A 15 21.688 33.927 40.985 1.00 0.00 C ATOM 227 O LEU A 15 22.595 34.642 41.417 1.00 0.00 O ATOM 228 CB LEU A 15 23.037 32.107 39.814 1.00 0.00 C ATOM 229 CG LEU A 15 23.200 30.639 39.371 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.381 30.528 38.409 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.431 29.683 40.541 1.00 0.00 C ATOM 0 H LEU A 15 20.540 31.784 39.373 1.00 0.00 H new ATOM 0 HA LEU A 15 22.176 32.031 41.800 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.875 32.715 38.924 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.977 32.435 40.258 1.00 0.00 H new ATOM 0 HG LEU A 15 22.266 30.350 38.889 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.498 29.491 38.095 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.199 31.154 37.535 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.291 30.860 38.910 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.538 28.666 40.164 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.338 29.970 41.072 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.582 29.730 41.222 1.00 0.00 H new ATOM 243 N GLY A 16 20.493 34.434 40.654 1.00 0.00 N ATOM 244 CA GLY A 16 20.074 35.824 40.838 1.00 0.00 C ATOM 245 C GLY A 16 20.431 36.787 39.700 1.00 0.00 C ATOM 246 O GLY A 16 20.445 37.995 39.945 1.00 0.00 O ATOM 0 H GLY A 16 19.763 33.860 40.233 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.993 35.842 40.978 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.521 36.199 41.759 1.00 0.00 H new ATOM 250 N LEU A 17 20.732 36.298 38.490 1.00 0.00 N ATOM 251 CA LEU A 17 21.128 37.128 37.341 1.00 0.00 C ATOM 252 C LEU A 17 20.610 36.596 35.987 1.00 0.00 C ATOM 253 O LEU A 17 19.947 35.555 35.920 1.00 0.00 O ATOM 254 CB LEU A 17 22.650 37.403 37.381 1.00 0.00 C ATOM 255 CG LEU A 17 23.602 36.301 36.871 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.053 36.775 36.951 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.504 35.020 37.697 1.00 0.00 C ATOM 0 H LEU A 17 20.707 35.301 38.277 1.00 0.00 H new ATOM 0 HA LEU A 17 20.628 38.092 37.434 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.841 38.304 36.799 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.921 37.627 38.413 1.00 0.00 H new ATOM 0 HG LEU A 17 23.304 36.094 35.843 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.714 35.988 36.588 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.179 37.666 36.336 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.303 37.010 37.986 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.193 34.276 37.298 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.763 35.235 38.734 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.486 34.634 37.650 1.00 0.00 H new ATOM 269 N LEU A 18 20.864 37.342 34.911 1.00 0.00 N ATOM 270 CA LEU A 18 20.444 37.014 33.547 1.00 0.00 C ATOM 271 C LEU A 18 21.363 35.986 32.878 1.00 0.00 C ATOM 272 O LEU A 18 22.430 35.656 33.390 1.00 0.00 O ATOM 273 CB LEU A 18 20.426 38.303 32.711 1.00 0.00 C ATOM 274 CG LEU A 18 19.418 39.348 33.199 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.699 40.639 32.456 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.967 38.936 32.958 1.00 0.00 C ATOM 0 H LEU A 18 21.384 38.218 34.966 1.00 0.00 H new ATOM 0 HA LEU A 18 19.451 36.569 33.603 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.423 38.743 32.719 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.198 38.049 31.676 1.00 0.00 H new ATOM 0 HG LEU A 18 19.537 39.460 34.277 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.996 41.406 32.781 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.717 40.966 32.667 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.586 40.474 31.384 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.301 39.717 33.325 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.802 38.791 31.890 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.760 38.005 33.486 1.00 0.00 H new ATOM 288 N GLY A 19 20.953 35.522 31.698 1.00 0.00 N ATOM 289 CA GLY A 19 21.744 34.650 30.824 1.00 0.00 C ATOM 290 C GLY A 19 21.655 35.093 29.364 1.00 0.00 C ATOM 291 O GLY A 19 20.550 35.192 28.827 1.00 0.00 O ATOM 0 H GLY A 19 20.037 35.747 31.311 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.786 34.659 31.145 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.391 33.623 30.916 1.00 0.00 H new ATOM 295 N LYS A 20 22.796 35.387 28.727 1.00 0.00 N ATOM 296 CA LYS A 20 22.901 35.834 27.320 1.00 0.00 C ATOM 297 C LYS A 20 23.738 34.874 26.465 1.00 0.00 C ATOM 298 O LYS A 20 24.662 34.230 26.963 1.00 0.00 O ATOM 299 CB LYS A 20 23.452 37.270 27.261 1.00 0.00 C ATOM 300 CG LYS A 20 22.614 38.297 28.045 1.00 0.00 C ATOM 301 CD LYS A 20 21.178 38.497 27.545 1.00 0.00 C ATOM 302 CE LYS A 20 20.446 39.356 28.573 1.00 0.00 C ATOM 303 NZ LYS A 20 19.049 39.627 28.161 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.704 35.320 29.186 1.00 0.00 H new ATOM 0 HA LYS A 20 21.898 35.828 26.893 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.470 37.274 27.651 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.509 37.583 26.219 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.577 37.988 29.090 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.128 39.258 28.015 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.177 38.983 26.569 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.678 37.536 27.423 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.450 38.851 29.539 1.00 0.00 H new ATOM 0 HE3 LYS A 20 20.977 40.299 28.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 18.582 40.213 28.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.047 40.131 27.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.536 38.728 28.060 1.00 0.00 H new ATOM 317 N CYS A 21 23.400 34.756 25.176 1.00 0.00 N ATOM 318 CA CYS A 21 24.083 33.845 24.249 1.00 0.00 C ATOM 319 C CYS A 21 25.430 34.410 23.753 1.00 0.00 C ATOM 320 O CYS A 21 25.471 35.524 23.222 1.00 0.00 O ATOM 321 CB CYS A 21 23.156 33.500 23.075 1.00 0.00 C ATOM 322 SG CYS A 21 23.929 32.349 21.909 1.00 0.00 S ATOM 0 H CYS A 21 22.645 35.290 24.745 1.00 0.00 H new ATOM 0 HA CYS A 21 24.318 32.931 24.795 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.234 33.062 23.458 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.880 34.415 22.551 1.00 0.00 H new ATOM 327 N ILE A 22 26.517 33.633 23.883 1.00 0.00 N ATOM 328 CA ILE A 22 27.883 34.020 23.493 1.00 0.00 C ATOM 329 C ILE A 22 28.512 32.882 22.670 1.00 0.00 C ATOM 330 O ILE A 22 28.949 31.864 23.214 1.00 0.00 O ATOM 331 CB ILE A 22 28.709 34.393 24.749 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.056 35.556 25.540 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.148 34.777 24.358 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.758 35.893 26.859 1.00 0.00 C ATOM 0 H ILE A 22 26.469 32.692 24.273 1.00 0.00 H new ATOM 0 HA ILE A 22 27.866 34.909 22.862 1.00 0.00 H new ATOM 0 HB ILE A 22 28.732 33.513 25.392 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.044 36.446 24.911 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.018 35.299 25.750 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.712 35.036 25.254 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.627 33.934 23.859 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.126 35.633 23.684 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.238 36.716 27.348 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.747 35.019 27.510 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.789 36.184 26.658 1.00 0.00 H new ATOM 346 N GLY A 23 28.537 33.029 21.347 1.00 0.00 N ATOM 347 CA GLY A 23 28.953 31.961 20.433 1.00 0.00 C ATOM 348 C GLY A 23 27.933 30.813 20.403 1.00 0.00 C ATOM 349 O GLY A 23 26.760 31.037 20.101 1.00 0.00 O ATOM 0 H GLY A 23 28.269 33.893 20.875 1.00 0.00 H new ATOM 0 HA2 GLY A 23 29.074 32.367 19.429 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.925 31.576 20.740 1.00 0.00 H new ATOM 353 N GLU A 24 28.367 29.582 20.680 1.00 0.00 N ATOM 354 CA GLU A 24 27.491 28.393 20.752 1.00 0.00 C ATOM 355 C GLU A 24 26.885 28.128 22.144 1.00 0.00 C ATOM 356 O GLU A 24 26.090 27.194 22.285 1.00 0.00 O ATOM 357 CB GLU A 24 28.238 27.150 20.236 1.00 0.00 C ATOM 358 CG GLU A 24 28.883 27.297 18.846 1.00 0.00 C ATOM 359 CD GLU A 24 27.935 27.691 17.702 1.00 0.00 C ATOM 360 OE1 GLU A 24 26.685 27.707 17.859 1.00 0.00 O ATOM 361 OE2 GLU A 24 28.419 27.983 16.587 1.00 0.00 O1- ATOM 0 H GLU A 24 29.348 29.372 20.864 1.00 0.00 H new ATOM 0 HA GLU A 24 26.640 28.611 20.107 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.017 26.891 20.954 1.00 0.00 H new ATOM 0 HB3 GLU A 24 27.540 26.313 20.207 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.673 28.045 18.911 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.360 26.352 18.587 1.00 0.00 H new ATOM 368 N GLU A 25 27.229 28.929 23.159 1.00 0.00 N ATOM 369 CA GLU A 25 26.875 28.694 24.567 1.00 0.00 C ATOM 370 C GLU A 25 26.424 29.964 25.299 1.00 0.00 C ATOM 371 O GLU A 25 27.070 31.011 25.236 1.00 0.00 O ATOM 372 CB GLU A 25 28.059 28.028 25.297 1.00 0.00 C ATOM 373 CG GLU A 25 27.949 26.495 25.335 1.00 0.00 C ATOM 374 CD GLU A 25 26.726 26.006 26.122 1.00 0.00 C ATOM 375 OE1 GLU A 25 26.042 25.071 25.648 1.00 0.00 O ATOM 376 OE2 GLU A 25 26.358 26.600 27.165 1.00 0.00 O1- ATOM 0 H GLU A 25 27.775 29.780 23.023 1.00 0.00 H new ATOM 0 HA GLU A 25 26.015 28.025 24.575 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.989 28.309 24.803 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.112 28.409 26.317 1.00 0.00 H new ATOM 0 HG2 GLU A 25 27.895 26.114 24.315 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.853 26.081 25.783 1.00 0.00 H new ATOM 383 N CYS A 26 25.316 29.861 26.038 1.00 0.00 N ATOM 384 CA CYS A 26 24.793 30.920 26.890 1.00 0.00 C ATOM 385 C CYS A 26 25.394 30.862 28.304 1.00 0.00 C ATOM 386 O CYS A 26 25.557 29.777 28.877 1.00 0.00 O ATOM 387 CB CYS A 26 23.263 30.833 26.864 1.00 0.00 C ATOM 388 SG CYS A 26 22.396 32.003 27.931 1.00 0.00 S ATOM 0 H CYS A 26 24.747 29.015 26.057 1.00 0.00 H new ATOM 0 HA CYS A 26 25.089 31.899 26.512 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.926 30.985 25.839 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.970 29.823 27.149 1.00 0.00 H new ATOM 393 N ALA A 27 25.709 32.030 28.867 1.00 0.00 N ATOM 394 CA ALA A 27 26.385 32.184 30.156 1.00 0.00 C ATOM 395 C ALA A 27 25.755 33.302 31.001 1.00 0.00 C ATOM 396 O ALA A 27 25.148 34.237 30.467 1.00 0.00 O ATOM 397 CB ALA A 27 27.876 32.431 29.901 1.00 0.00 C ATOM 0 H ALA A 27 25.494 32.923 28.424 1.00 0.00 H new ATOM 0 HA ALA A 27 26.267 31.269 30.737 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.393 32.548 30.853 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.298 31.584 29.360 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.998 33.337 29.308 1.00 0.00 H new ATOM 403 N CYS A 28 25.897 33.208 32.324 1.00 0.00 N ATOM 404 CA CYS A 28 25.245 34.127 33.249 1.00 0.00 C ATOM 405 C CYS A 28 25.971 35.484 33.360 1.00 0.00 C ATOM 406 O CYS A 28 27.203 35.548 33.451 1.00 0.00 O ATOM 407 CB CYS A 28 25.039 33.456 34.610 1.00 0.00 C ATOM 408 SG CYS A 28 24.204 31.843 34.575 1.00 0.00 S ATOM 0 H CYS A 28 26.466 32.494 32.780 1.00 0.00 H new ATOM 0 HA CYS A 28 24.263 34.364 32.840 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.013 33.330 35.083 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.461 34.130 35.243 1.00 0.00 H new ATOM 413 N VAL A 29 25.200 36.574 33.360 1.00 0.00 N ATOM 414 CA VAL A 29 25.678 37.969 33.246 1.00 0.00 C ATOM 415 C VAL A 29 24.790 38.985 33.998 1.00 0.00 C ATOM 416 O VAL A 29 23.598 38.727 34.199 1.00 0.00 O ATOM 417 CB VAL A 29 25.813 38.408 31.769 1.00 0.00 C ATOM 418 CG1 VAL A 29 26.933 37.666 31.033 1.00 0.00 C ATOM 419 CG2 VAL A 29 24.516 38.255 30.972 1.00 0.00 C ATOM 0 H VAL A 29 24.185 36.515 33.442 1.00 0.00 H new ATOM 0 HA VAL A 29 26.660 37.971 33.719 1.00 0.00 H new ATOM 0 HB VAL A 29 26.062 39.468 31.826 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.983 38.013 30.001 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.885 37.861 31.528 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.730 36.595 31.046 1.00 0.00 H new ATOM 0 HG21 VAL A 29 24.680 38.580 29.945 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.207 37.210 30.977 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.736 38.866 31.426 1.00 0.00 H new ATOM 429 N PRO A 30 25.341 40.142 34.423 1.00 0.00 N ATOM 430 CA PRO A 30 24.588 41.226 35.060 1.00 0.00 C ATOM 431 C PRO A 30 23.639 41.978 34.106 1.00 0.00 C ATOM 432 O PRO A 30 23.760 41.915 32.873 1.00 0.00 O ATOM 433 CB PRO A 30 25.650 42.166 35.646 1.00 0.00 C ATOM 434 CG PRO A 30 26.846 41.971 34.720 1.00 0.00 C ATOM 435 CD PRO A 30 26.761 40.486 34.386 1.00 0.00 C ATOM 0 HA PRO A 30 23.921 40.818 35.819 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.311 43.202 35.651 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.893 41.905 36.676 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.775 42.593 33.828 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.786 42.224 35.211 1.00 0.00 H new ATOM 0 HD2 PRO A 30 27.186 40.283 33.403 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.325 39.892 35.105 1.00 0.00 H new ATOM 443 N TYR A 31 22.708 42.733 34.704 1.00 0.00 N ATOM 444 CA TYR A 31 21.654 43.517 34.037 1.00 0.00 C ATOM 445 C TYR A 31 22.201 44.736 33.281 1.00 0.00 C ATOM 446 O TYR A 31 22.028 44.763 32.044 1.00 0.00 O ATOM 447 CB TYR A 31 20.544 43.884 35.042 1.00 0.00 C ATOM 448 CG TYR A 31 19.708 42.724 35.582 1.00 0.00 C ATOM 449 CD1 TYR A 31 18.361 42.571 35.188 1.00 0.00 C ATOM 450 CD2 TYR A 31 20.246 41.826 36.526 1.00 0.00 C ATOM 451 CE1 TYR A 31 17.570 41.528 35.720 1.00 0.00 C ATOM 452 CE2 TYR A 31 19.459 40.785 37.056 1.00 0.00 C ATOM 453 CZ TYR A 31 18.118 40.627 36.656 1.00 0.00 C ATOM 454 OH TYR A 31 17.366 39.625 37.189 1.00 0.00 O ATOM 455 OXT TYR A 31 22.837 45.640 33.878 1.00 0.00 O1- ATOM 0 H TYR A 31 22.665 42.820 35.719 1.00 0.00 H new ATOM 0 HA TYR A 31 21.211 42.887 33.266 1.00 0.00 H new ATOM 0 HB2 TYR A 31 21.004 44.397 35.887 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.872 44.597 34.564 1.00 0.00 H new ATOM 0 HD1 TYR A 31 17.931 43.257 34.473 1.00 0.00 H new ATOM 0 HD2 TYR A 31 21.271 41.937 36.846 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.542 41.420 35.408 1.00 0.00 H new ATOM 0 HE2 TYR A 31 19.887 40.102 37.775 1.00 0.00 H new ATOM 0 HH TYR A 31 17.912 39.104 37.814 1.00 0.00 H new TER 465 TYR A 31