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+ 136:sc= 0.0281 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.358 X(o=0.36,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 27 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 15.456 20.010 34.319 1.00 0.00 N ATOM 2 CA ALA A 1 16.803 20.555 34.062 1.00 0.00 C ATOM 3 C ALA A 1 16.706 21.906 33.352 1.00 0.00 C ATOM 4 O ALA A 1 15.863 22.059 32.470 1.00 0.00 O ATOM 5 CB ALA A 1 17.638 19.576 33.227 1.00 0.00 C ATOM 0 H1 ALA A 1 15.440 18.998 34.080 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.218 20.132 35.324 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.760 20.515 33.734 1.00 0.00 H new ATOM 0 HA ALA A 1 17.300 20.698 35.022 1.00 0.00 H new ATOM 0 HB1 ALA A 1 18.627 20.000 33.050 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.738 18.633 33.764 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.143 19.399 32.272 1.00 0.00 H new ATOM 13 N PHE A 2 17.550 22.880 33.711 1.00 0.00 N ATOM 14 CA PHE A 2 17.615 24.198 33.054 1.00 0.00 C ATOM 15 C PHE A 2 18.850 24.340 32.150 1.00 0.00 C ATOM 16 O PHE A 2 19.891 23.727 32.403 1.00 0.00 O ATOM 17 CB PHE A 2 17.593 25.326 34.098 1.00 0.00 C ATOM 18 CG PHE A 2 16.493 25.223 35.137 1.00 0.00 C ATOM 19 CD1 PHE A 2 16.810 25.093 36.502 1.00 0.00 C ATOM 20 CD2 PHE A 2 15.142 25.292 34.752 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.789 25.010 37.466 1.00 0.00 C ATOM 22 CE2 PHE A 2 14.126 25.221 35.723 1.00 0.00 C ATOM 23 CZ PHE A 2 14.440 25.074 37.082 1.00 0.00 C ATOM 0 H PHE A 2 18.217 22.777 34.476 1.00 0.00 H new ATOM 0 HA PHE A 2 16.733 24.278 32.419 1.00 0.00 H new ATOM 0 HB2 PHE A 2 18.555 25.343 34.611 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.492 26.279 33.578 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.844 25.057 36.811 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.884 25.400 33.709 1.00 0.00 H new ATOM 0 HE1 PHE A 2 16.045 24.896 38.509 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.092 25.280 35.418 1.00 0.00 H new ATOM 0 HZ PHE A 2 13.656 25.011 37.822 1.00 0.00 H new ATOM 33 N CYS A 3 18.757 25.183 31.119 1.00 0.00 N ATOM 34 CA CYS A 3 19.887 25.556 30.263 1.00 0.00 C ATOM 35 C CYS A 3 20.995 26.310 31.025 1.00 0.00 C ATOM 36 O CYS A 3 20.772 26.909 32.081 1.00 0.00 O ATOM 37 CB CYS A 3 19.378 26.449 29.123 1.00 0.00 C ATOM 38 SG CYS A 3 18.307 25.653 27.897 1.00 0.00 S ATOM 0 H CYS A 3 17.882 25.633 30.851 1.00 0.00 H new ATOM 0 HA CYS A 3 20.322 24.631 29.883 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.834 27.286 29.561 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.241 26.866 28.604 1.00 0.00 H new ATOM 43 N ASN A 4 22.199 26.318 30.454 1.00 0.00 N ATOM 44 CA ASN A 4 23.323 27.170 30.845 1.00 0.00 C ATOM 45 C ASN A 4 23.819 27.878 29.581 1.00 0.00 C ATOM 46 O ASN A 4 24.866 27.546 29.031 1.00 0.00 O ATOM 47 CB ASN A 4 24.438 26.347 31.521 1.00 0.00 C ATOM 48 CG ASN A 4 24.291 26.111 33.017 1.00 0.00 C ATOM 49 OD1 ASN A 4 25.244 25.733 33.691 1.00 0.00 O ATOM 50 ND2 ASN A 4 23.148 26.353 33.615 1.00 0.00 N ATOM 0 H ASN A 4 22.428 25.704 29.672 1.00 0.00 H new ATOM 0 HA ASN A 4 23.008 27.908 31.583 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.495 25.378 31.026 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.389 26.851 31.346 1.00 0.00 H new ATOM 0 HD21 ASN A 4 23.063 26.226 34.624 1.00 0.00 H new ATOM 0 HD22 ASN A 4 22.345 26.668 33.071 1.00 0.00 H new ATOM 57 N LEU A 5 23.038 28.830 29.074 1.00 0.00 N ATOM 58 CA LEU A 5 23.258 29.443 27.766 1.00 0.00 C ATOM 59 C LEU A 5 24.613 30.170 27.663 1.00 0.00 C ATOM 60 O LEU A 5 25.242 30.103 26.608 1.00 0.00 O ATOM 61 CB LEU A 5 22.044 30.324 27.419 1.00 0.00 C ATOM 62 CG LEU A 5 22.044 30.873 25.980 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.020 29.778 24.908 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.808 31.747 25.770 1.00 0.00 C ATOM 0 H LEU A 5 22.225 29.202 29.566 1.00 0.00 H new ATOM 0 HA LEU A 5 23.333 28.661 27.011 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.134 29.744 27.573 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.009 31.163 28.114 1.00 0.00 H new ATOM 0 HG LEU A 5 22.972 31.435 25.870 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.021 30.237 23.919 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.900 29.144 25.015 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.121 29.173 25.026 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.806 32.136 24.752 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.910 31.152 25.932 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.825 32.577 26.476 1.00 0.00 H new ATOM 76 N ARG A 6 25.140 30.741 28.759 1.00 0.00 N ATOM 77 CA ARG A 6 26.512 31.293 28.803 1.00 0.00 C ATOM 78 C ARG A 6 27.618 30.242 28.683 1.00 0.00 C ATOM 79 O ARG A 6 28.685 30.576 28.171 1.00 0.00 O ATOM 80 CB ARG A 6 26.734 32.151 30.065 1.00 0.00 C ATOM 81 CG ARG A 6 26.099 33.555 30.040 1.00 0.00 C ATOM 82 CD ARG A 6 26.708 34.500 28.987 1.00 0.00 C ATOM 83 NE ARG A 6 26.118 34.283 27.656 1.00 0.00 N ATOM 84 CZ ARG A 6 26.605 34.606 26.475 1.00 0.00 C ATOM 85 NH1 ARG A 6 27.747 35.196 26.308 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.924 34.332 25.406 1.00 0.00 N ATOM 0 H ARG A 6 24.632 30.835 29.639 1.00 0.00 H new ATOM 0 HA ARG A 6 26.588 31.922 27.916 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.339 31.609 30.924 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.807 32.261 30.223 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.030 33.456 29.849 1.00 0.00 H new ATOM 0 HG3 ARG A 6 26.206 34.009 31.025 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.549 35.535 29.291 1.00 0.00 H new ATOM 0 HD3 ARG A 6 27.786 34.344 28.937 1.00 0.00 H new ATOM 0 HE ARG A 6 25.209 33.820 27.647 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.321 35.435 27.117 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.072 35.421 25.368 1.00 0.00 H new ATOM 0 HH21 ARG A 6 25.018 33.870 25.483 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.294 34.579 24.488 1.00 0.00 H new ATOM 100 N ARG A 7 27.389 28.993 29.106 1.00 0.00 N ATOM 101 CA ARG A 7 28.304 27.869 28.827 1.00 0.00 C ATOM 102 C ARG A 7 28.076 27.330 27.421 1.00 0.00 C ATOM 103 O ARG A 7 29.029 27.176 26.670 1.00 0.00 O ATOM 104 CB ARG A 7 28.161 26.760 29.885 1.00 0.00 C ATOM 105 CG ARG A 7 29.263 25.679 29.781 1.00 0.00 C ATOM 106 CD ARG A 7 28.903 24.468 28.906 1.00 0.00 C ATOM 107 NE ARG A 7 27.767 23.730 29.485 1.00 0.00 N ATOM 108 CZ ARG A 7 27.060 22.778 28.912 1.00 0.00 C ATOM 109 NH1 ARG A 7 27.321 22.309 27.732 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 26.045 22.262 29.534 1.00 0.00 N ATOM 0 H ARG A 7 26.568 28.729 29.650 1.00 0.00 H new ATOM 0 HA ARG A 7 29.327 28.240 28.883 1.00 0.00 H new ATOM 0 HB2 ARG A 7 28.191 27.207 30.879 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.185 26.287 29.778 1.00 0.00 H new ATOM 0 HG2 ARG A 7 30.167 26.140 29.383 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.500 25.326 30.784 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.652 24.802 27.899 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.765 23.807 28.817 1.00 0.00 H new ATOM 0 HE ARG A 7 27.498 23.985 30.435 1.00 0.00 H new ATOM 0 HH11 ARG A 7 28.108 22.679 27.199 1.00 0.00 H new ATOM 0 HH12 ARG A 7 26.739 21.570 27.337 1.00 0.00 H new ATOM 0 HH21 ARG A 7 25.795 22.594 30.466 1.00 0.00 H new ATOM 0 HH22 ARG A 7 25.497 21.525 29.091 1.00 0.00 H new ATOM 124 N CYS A 8 26.816 27.089 27.061 1.00 0.00 N ATOM 125 CA CYS A 8 26.427 26.539 25.761 1.00 0.00 C ATOM 126 C CYS A 8 26.969 27.392 24.599 1.00 0.00 C ATOM 127 O CYS A 8 27.628 26.859 23.711 1.00 0.00 O ATOM 128 CB CYS A 8 24.895 26.415 25.717 1.00 0.00 C ATOM 129 SG CYS A 8 24.174 25.715 24.201 1.00 0.00 S ATOM 0 H CYS A 8 26.022 27.273 27.675 1.00 0.00 H new ATOM 0 HA CYS A 8 26.868 25.550 25.639 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.579 25.799 26.559 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.469 27.407 25.870 1.00 0.00 H new ATOM 134 N GLU A 9 26.789 28.717 24.637 1.00 0.00 N ATOM 135 CA GLU A 9 27.347 29.609 23.618 1.00 0.00 C ATOM 136 C GLU A 9 28.885 29.627 23.634 1.00 0.00 C ATOM 137 O GLU A 9 29.491 29.428 22.591 1.00 0.00 O ATOM 138 CB GLU A 9 26.813 31.044 23.801 1.00 0.00 C ATOM 139 CG GLU A 9 25.395 31.267 23.246 1.00 0.00 C ATOM 140 CD GLU A 9 25.433 31.740 21.785 1.00 0.00 C ATOM 141 OE1 GLU A 9 24.846 32.807 21.466 1.00 0.00 O ATOM 142 OE2 GLU A 9 26.115 31.099 20.949 1.00 0.00 O1- ATOM 0 H GLU A 9 26.259 29.195 25.366 1.00 0.00 H new ATOM 0 HA GLU A 9 27.028 29.219 22.652 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.817 31.288 24.863 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.496 31.739 23.311 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.826 30.340 23.315 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.876 32.006 23.856 1.00 0.00 H new ATOM 149 N LEU A 10 29.553 29.832 24.775 1.00 0.00 N ATOM 150 CA LEU A 10 31.022 30.000 24.788 1.00 0.00 C ATOM 151 C LEU A 10 31.785 28.691 24.533 1.00 0.00 C ATOM 152 O LEU A 10 32.877 28.729 23.954 1.00 0.00 O ATOM 153 CB LEU A 10 31.485 30.664 26.099 1.00 0.00 C ATOM 154 CG LEU A 10 31.491 32.208 26.112 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.565 32.783 25.185 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.149 32.840 25.745 1.00 0.00 C ATOM 0 H LEU A 10 29.112 29.886 25.693 1.00 0.00 H new ATOM 0 HA LEU A 10 31.264 30.659 23.954 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.840 30.316 26.906 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.493 30.315 26.323 1.00 0.00 H new ATOM 0 HG LEU A 10 31.710 32.464 27.149 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.535 33.872 25.224 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.547 32.436 25.506 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.379 32.451 24.163 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.237 33.926 25.777 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.863 32.529 24.740 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.388 32.516 26.455 1.00 0.00 H new ATOM 168 N SER A 11 31.223 27.539 24.909 1.00 0.00 N ATOM 169 CA SER A 11 31.778 26.223 24.574 1.00 0.00 C ATOM 170 C SER A 11 31.536 25.844 23.104 1.00 0.00 C ATOM 171 O SER A 11 32.424 25.246 22.496 1.00 0.00 O ATOM 172 CB SER A 11 31.221 25.155 25.521 1.00 0.00 C ATOM 173 OG SER A 11 31.753 25.318 26.828 1.00 0.00 O ATOM 0 H SER A 11 30.365 27.492 25.458 1.00 0.00 H new ATOM 0 HA SER A 11 32.859 26.279 24.706 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.134 25.222 25.554 1.00 0.00 H new ATOM 0 HB3 SER A 11 31.467 24.163 25.144 1.00 0.00 H new ATOM 0 HG SER A 11 31.385 24.629 27.419 1.00 0.00 H new ATOM 179 N CYS A 12 30.406 26.221 22.487 1.00 0.00 N ATOM 180 CA CYS A 12 30.148 25.942 21.064 1.00 0.00 C ATOM 181 C CYS A 12 30.734 27.002 20.116 1.00 0.00 C ATOM 182 O CYS A 12 31.036 26.698 18.962 1.00 0.00 O ATOM 183 CB CYS A 12 28.652 25.822 20.806 1.00 0.00 C ATOM 184 SG CYS A 12 27.761 24.519 21.685 1.00 0.00 S ATOM 0 H CYS A 12 29.651 26.723 22.954 1.00 0.00 H new ATOM 0 HA CYS A 12 30.651 24.999 20.851 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.189 26.776 21.058 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.505 25.669 19.737 1.00 0.00 H new ATOM 189 N ARG A 13 30.958 28.233 20.584 1.00 0.00 N ATOM 190 CA ARG A 13 31.666 29.295 19.847 1.00 0.00 C ATOM 191 C ARG A 13 33.108 28.896 19.553 1.00 0.00 C ATOM 192 O ARG A 13 33.595 29.169 18.457 1.00 0.00 O ATOM 193 CB ARG A 13 31.569 30.606 20.643 1.00 0.00 C ATOM 194 CG ARG A 13 32.281 31.792 19.973 1.00 0.00 C ATOM 195 CD ARG A 13 31.944 33.113 20.677 1.00 0.00 C ATOM 196 NE ARG A 13 30.532 33.489 20.489 1.00 0.00 N ATOM 197 CZ ARG A 13 29.809 34.267 21.273 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.309 34.920 22.283 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.533 34.386 21.062 1.00 0.00 N ATOM 0 H ARG A 13 30.646 28.531 21.508 1.00 0.00 H new ATOM 0 HA ARG A 13 31.193 29.447 18.877 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.518 30.858 20.784 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.995 30.451 21.634 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.359 31.631 19.994 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.987 31.851 18.925 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.157 33.022 21.742 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.586 33.905 20.290 1.00 0.00 H new ATOM 0 HE ARG A 13 30.064 33.108 19.667 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.303 34.843 22.498 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.707 35.509 22.858 1.00 0.00 H new ATOM 0 HH21 ARG A 13 28.094 33.880 20.293 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.970 34.986 21.665 1.00 0.00 H new ATOM 213 N SER A 14 33.747 28.149 20.461 1.00 0.00 N ATOM 214 CA SER A 14 35.051 27.514 20.212 1.00 0.00 C ATOM 215 C SER A 14 35.019 26.588 18.983 1.00 0.00 C ATOM 216 O SER A 14 35.973 26.543 18.208 1.00 0.00 O ATOM 217 CB SER A 14 35.507 26.736 21.455 1.00 0.00 C ATOM 218 OG SER A 14 36.844 26.298 21.303 1.00 0.00 O ATOM 0 H SER A 14 33.375 27.966 21.393 1.00 0.00 H new ATOM 0 HA SER A 14 35.767 28.308 20.001 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.424 27.369 22.338 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.853 25.879 21.615 1.00 0.00 H new ATOM 0 HG SER A 14 37.120 25.805 22.104 1.00 0.00 H new ATOM 224 N LEU A 15 33.884 25.911 18.767 1.00 0.00 N ATOM 225 CA LEU A 15 33.595 25.001 17.648 1.00 0.00 C ATOM 226 C LEU A 15 32.979 25.703 16.413 1.00 0.00 C ATOM 227 O LEU A 15 32.609 25.037 15.442 1.00 0.00 O ATOM 228 CB LEU A 15 32.669 23.868 18.150 1.00 0.00 C ATOM 229 CG LEU A 15 33.016 23.258 19.521 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.029 22.138 19.854 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.432 22.689 19.557 1.00 0.00 C ATOM 0 H LEU A 15 33.094 25.988 19.407 1.00 0.00 H new ATOM 0 HA LEU A 15 34.548 24.597 17.306 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.651 24.254 18.195 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.674 23.069 17.409 1.00 0.00 H new ATOM 0 HG LEU A 15 32.951 24.061 20.256 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.279 21.710 20.825 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.017 22.542 19.885 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.087 21.363 19.090 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.631 22.270 20.543 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.529 21.907 18.804 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.149 23.483 19.349 1.00 0.00 H new ATOM 243 N GLY A 16 32.829 27.031 16.452 1.00 0.00 N ATOM 244 CA GLY A 16 32.335 27.860 15.342 1.00 0.00 C ATOM 245 C GLY A 16 30.814 27.866 15.147 1.00 0.00 C ATOM 246 O GLY A 16 30.361 28.027 14.014 1.00 0.00 O ATOM 0 H GLY A 16 33.055 27.578 17.283 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.667 28.886 15.502 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.801 27.515 14.419 1.00 0.00 H new ATOM 250 N LEU A 17 30.024 27.682 16.215 1.00 0.00 N ATOM 251 CA LEU A 17 28.556 27.551 16.161 1.00 0.00 C ATOM 252 C LEU A 17 27.814 28.725 16.831 1.00 0.00 C ATOM 253 O LEU A 17 28.410 29.543 17.539 1.00 0.00 O ATOM 254 CB LEU A 17 28.108 26.232 16.827 1.00 0.00 C ATOM 255 CG LEU A 17 28.943 24.978 16.532 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.348 23.741 17.198 1.00 0.00 C ATOM 257 CD2 LEU A 17 29.063 24.666 15.037 1.00 0.00 C ATOM 0 H LEU A 17 30.394 27.618 17.163 1.00 0.00 H new ATOM 0 HA LEU A 17 28.293 27.556 15.103 1.00 0.00 H new ATOM 0 HB2 LEU A 17 28.098 26.385 17.906 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.080 26.033 16.524 1.00 0.00 H new ATOM 0 HG LEU A 17 29.931 25.206 16.933 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.964 22.872 16.968 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.317 23.888 18.278 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.337 23.578 16.825 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.666 23.768 14.900 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.070 24.504 14.618 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.539 25.504 14.528 1.00 0.00 H new ATOM 269 N LEU A 18 26.489 28.762 16.658 1.00 0.00 N ATOM 270 CA LEU A 18 25.528 29.637 17.351 1.00 0.00 C ATOM 271 C LEU A 18 24.618 28.813 18.272 1.00 0.00 C ATOM 272 O LEU A 18 23.921 27.919 17.797 1.00 0.00 O ATOM 273 CB LEU A 18 24.643 30.377 16.327 1.00 0.00 C ATOM 274 CG LEU A 18 25.401 31.133 15.233 1.00 0.00 C ATOM 275 CD1 LEU A 18 24.416 31.715 14.221 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.262 32.273 15.777 1.00 0.00 C ATOM 0 H LEU A 18 26.027 28.145 15.990 1.00 0.00 H new ATOM 0 HA LEU A 18 26.096 30.356 17.941 1.00 0.00 H new ATOM 0 HB2 LEU A 18 23.981 29.652 15.853 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.010 31.084 16.863 1.00 0.00 H new ATOM 0 HG LEU A 18 26.064 30.406 14.764 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.964 32.251 13.446 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.842 30.908 13.766 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.738 32.402 14.727 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.773 32.769 14.952 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.628 32.992 16.296 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.000 31.872 16.472 1.00 0.00 H new ATOM 288 N GLY A 19 24.612 29.101 19.573 1.00 0.00 N ATOM 289 CA GLY A 19 23.768 28.461 20.586 1.00 0.00 C ATOM 290 C GLY A 19 22.404 29.123 20.810 1.00 0.00 C ATOM 291 O GLY A 19 22.283 30.350 20.854 1.00 0.00 O ATOM 0 H GLY A 19 25.221 29.817 19.969 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.607 27.422 20.299 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.309 28.450 21.532 1.00 0.00 H new ATOM 295 N ALA A 20 21.372 28.297 21.003 1.00 0.00 N ATOM 296 CA ALA A 20 20.040 28.690 21.451 1.00 0.00 C ATOM 297 C ALA A 20 19.383 27.638 22.371 1.00 0.00 C ATOM 298 O ALA A 20 19.499 26.427 22.162 1.00 0.00 O ATOM 299 CB ALA A 20 19.160 29.006 20.236 1.00 0.00 C ATOM 0 H ALA A 20 21.449 27.293 20.843 1.00 0.00 H new ATOM 0 HA ALA A 20 20.145 29.589 22.059 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.166 29.299 20.573 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.605 29.822 19.667 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.082 28.122 19.603 1.00 0.00 H new ATOM 305 N CYS A 21 18.665 28.120 23.385 1.00 0.00 N ATOM 306 CA CYS A 21 17.956 27.329 24.402 1.00 0.00 C ATOM 307 C CYS A 21 16.432 27.265 24.170 1.00 0.00 C ATOM 308 O CYS A 21 15.782 28.297 23.962 1.00 0.00 O ATOM 309 CB CYS A 21 18.258 27.916 25.788 1.00 0.00 C ATOM 310 SG CYS A 21 17.266 27.233 27.149 1.00 0.00 S ATOM 0 H CYS A 21 18.554 29.123 23.531 1.00 0.00 H new ATOM 0 HA CYS A 21 18.317 26.303 24.331 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.313 27.755 26.012 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.101 28.994 25.751 1.00 0.00 H new ATOM 315 N ILE A 22 15.851 26.067 24.309 1.00 0.00 N ATOM 316 CA ILE A 22 14.396 25.835 24.328 1.00 0.00 C ATOM 317 C ILE A 22 14.041 24.900 25.495 1.00 0.00 C ATOM 318 O ILE A 22 14.464 23.740 25.523 1.00 0.00 O ATOM 319 CB ILE A 22 13.889 25.285 22.966 1.00 0.00 C ATOM 320 CG1 ILE A 22 14.185 26.273 21.811 1.00 0.00 C ATOM 321 CG2 ILE A 22 12.376 24.984 23.033 1.00 0.00 C ATOM 322 CD1 ILE A 22 13.799 25.776 20.410 1.00 0.00 C ATOM 0 H ILE A 22 16.391 25.208 24.414 1.00 0.00 H new ATOM 0 HA ILE A 22 13.887 26.787 24.482 1.00 0.00 H new ATOM 0 HB ILE A 22 14.426 24.359 22.764 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.655 27.205 22.007 1.00 0.00 H new ATOM 0 HG13 ILE A 22 15.250 26.504 21.816 1.00 0.00 H new ATOM 0 HG21 ILE A 22 12.038 24.600 22.070 1.00 0.00 H new ATOM 0 HG22 ILE A 22 12.187 24.240 23.807 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.833 25.899 23.269 1.00 0.00 H new ATOM 0 HD11 ILE A 22 14.046 26.539 19.672 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.348 24.862 20.184 1.00 0.00 H new ATOM 0 HD13 ILE A 22 12.728 25.574 20.378 1.00 0.00 H new ATOM 334 N GLY A 23 13.231 25.386 26.441 1.00 0.00 N ATOM 335 CA GLY A 23 12.678 24.612 27.556 1.00 0.00 C ATOM 336 C GLY A 23 13.740 24.104 28.533 1.00 0.00 C ATOM 337 O GLY A 23 14.149 24.813 29.452 1.00 0.00 O ATOM 0 H GLY A 23 12.933 26.361 26.452 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.963 25.231 28.098 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.125 23.761 27.158 1.00 0.00 H new ATOM 341 N GLU A 24 14.162 22.857 28.343 1.00 0.00 N ATOM 342 CA GLU A 24 15.094 22.112 29.207 1.00 0.00 C ATOM 343 C GLU A 24 16.467 21.825 28.565 1.00 0.00 C ATOM 344 O GLU A 24 17.308 21.177 29.198 1.00 0.00 O ATOM 345 CB GLU A 24 14.416 20.784 29.616 1.00 0.00 C ATOM 346 CG GLU A 24 14.206 19.840 28.418 1.00 0.00 C ATOM 347 CD GLU A 24 13.599 18.493 28.837 1.00 0.00 C ATOM 348 OE1 GLU A 24 12.381 18.291 28.602 1.00 0.00 O ATOM 349 OE2 GLU A 24 14.342 17.603 29.326 1.00 0.00 O1- ATOM 0 H GLU A 24 13.852 22.304 27.544 1.00 0.00 H new ATOM 0 HA GLU A 24 15.306 22.743 30.070 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.027 20.283 30.367 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.453 20.998 30.080 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.552 20.320 27.690 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.161 19.667 27.923 1.00 0.00 H new ATOM 356 N GLU A 25 16.688 22.224 27.304 1.00 0.00 N ATOM 357 CA GLU A 25 17.850 21.819 26.500 1.00 0.00 C ATOM 358 C GLU A 25 18.399 22.951 25.606 1.00 0.00 C ATOM 359 O GLU A 25 17.634 23.728 25.024 1.00 0.00 O ATOM 360 CB GLU A 25 17.477 20.570 25.677 1.00 0.00 C ATOM 361 CG GLU A 25 18.500 20.058 24.642 1.00 0.00 C ATOM 362 CD GLU A 25 19.833 19.579 25.237 1.00 0.00 C ATOM 363 OE1 GLU A 25 20.358 18.525 24.801 1.00 0.00 O ATOM 364 OE2 GLU A 25 20.420 20.278 26.099 1.00 0.00 O1- ATOM 0 H GLU A 25 16.053 22.848 26.806 1.00 0.00 H new ATOM 0 HA GLU A 25 18.666 21.579 27.182 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.272 19.758 26.375 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.546 20.781 25.151 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.051 19.236 24.084 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.703 20.855 23.927 1.00 0.00 H new ATOM 371 N CYS A 26 19.727 23.012 25.442 1.00 0.00 N ATOM 372 CA CYS A 26 20.409 23.943 24.534 1.00 0.00 C ATOM 373 C CYS A 26 21.038 23.229 23.327 1.00 0.00 C ATOM 374 O CYS A 26 21.761 22.233 23.470 1.00 0.00 O ATOM 375 CB CYS A 26 21.439 24.779 25.307 1.00 0.00 C ATOM 376 SG CYS A 26 22.181 26.145 24.364 1.00 0.00 S ATOM 0 H CYS A 26 20.370 22.403 25.947 1.00 0.00 H new ATOM 0 HA CYS A 26 19.658 24.619 24.124 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.959 25.189 26.195 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.236 24.120 25.651 1.00 0.00 H new ATOM 381 N LYS A 27 20.792 23.766 22.128 1.00 0.00 N ATOM 382 CA LYS A 27 21.366 23.318 20.854 1.00 0.00 C ATOM 383 C LYS A 27 22.192 24.432 20.217 1.00 0.00 C ATOM 384 O LYS A 27 21.704 25.553 20.055 1.00 0.00 O ATOM 385 CB LYS A 27 20.223 22.880 19.928 1.00 0.00 C ATOM 386 CG LYS A 27 20.738 22.311 18.599 1.00 0.00 C ATOM 387 CD LYS A 27 19.599 21.866 17.679 1.00 0.00 C ATOM 388 CE LYS A 27 18.823 23.064 17.118 1.00 0.00 C ATOM 389 NZ LYS A 27 17.935 22.661 16.008 1.00 0.00 N1+ ATOM 0 H LYS A 27 20.160 24.559 22.013 1.00 0.00 H new ATOM 0 HA LYS A 27 22.035 22.475 21.026 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.617 22.128 20.433 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.573 23.732 19.729 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.339 23.066 18.091 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.393 21.463 18.799 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.005 21.277 16.856 1.00 0.00 H new ATOM 0 HD3 LYS A 27 18.918 21.217 18.230 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.231 23.520 17.912 1.00 0.00 H new ATOM 0 HE3 LYS A 27 19.524 23.822 16.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.425 23.494 15.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.503 22.248 15.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.251 21.956 16.349 1.00 0.00 H new ATOM 403 N CYS A 28 23.408 24.107 19.791 1.00 0.00 N ATOM 404 CA CYS A 28 24.261 24.993 18.999 1.00 0.00 C ATOM 405 C CYS A 28 24.465 24.444 17.572 1.00 0.00 C ATOM 406 O CYS A 28 24.587 23.233 17.382 1.00 0.00 O ATOM 407 CB CYS A 28 25.548 25.294 19.779 1.00 0.00 C ATOM 408 SG CYS A 28 26.503 23.829 20.252 1.00 0.00 S ATOM 0 H CYS A 28 23.839 23.204 19.989 1.00 0.00 H new ATOM 0 HA CYS A 28 23.774 25.955 18.842 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.180 25.944 19.174 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.289 25.850 20.680 1.00 0.00 H new ATOM 413 N VAL A 29 24.484 25.330 16.568 1.00 0.00 N ATOM 414 CA VAL A 29 24.410 24.983 15.128 1.00 0.00 C ATOM 415 C VAL A 29 25.347 25.820 14.234 1.00 0.00 C ATOM 416 O VAL A 29 25.716 26.929 14.625 1.00 0.00 O ATOM 417 CB VAL A 29 22.962 25.108 14.597 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.998 24.151 15.305 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.404 26.533 14.699 1.00 0.00 C ATOM 0 H VAL A 29 24.553 26.335 16.730 1.00 0.00 H new ATOM 0 HA VAL A 29 24.746 23.948 15.070 1.00 0.00 H new ATOM 0 HB VAL A 29 23.031 24.838 13.543 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.995 24.277 14.897 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.326 23.123 15.150 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.986 24.371 16.373 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.386 26.554 14.311 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.401 26.849 15.742 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.028 27.211 14.117 1.00 0.00 H new ATOM 429 N PRO A 30 25.728 25.335 13.032 1.00 0.00 N ATOM 430 CA PRO A 30 26.568 26.071 12.076 1.00 0.00 C ATOM 431 C PRO A 30 25.998 27.428 11.611 1.00 0.00 C ATOM 432 O PRO A 30 24.783 27.660 11.670 1.00 0.00 O ATOM 433 CB PRO A 30 26.757 25.120 10.885 1.00 0.00 C ATOM 434 CG PRO A 30 26.589 23.735 11.498 1.00 0.00 C ATOM 435 CD PRO A 30 25.504 23.979 12.538 1.00 0.00 C ATOM 0 HA PRO A 30 27.503 26.346 12.564 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.019 25.304 10.104 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.740 25.240 10.429 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.285 22.995 10.757 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.513 23.374 11.949 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.511 23.881 12.098 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.567 23.252 13.348 1.00 0.00 H new ATOM 443 N TYR A 31 26.883 28.294 11.098 1.00 0.00 N ATOM 444 CA TYR A 31 26.580 29.625 10.538 1.00 0.00 C ATOM 445 C TYR A 31 25.679 29.582 9.299 1.00 0.00 C ATOM 446 O TYR A 31 25.078 30.643 8.999 1.00 0.00 O ATOM 447 CB TYR A 31 27.895 30.354 10.182 1.00 0.00 C ATOM 448 CG TYR A 31 28.890 30.677 11.291 1.00 0.00 C ATOM 449 CD1 TYR A 31 30.221 30.968 10.931 1.00 0.00 C ATOM 450 CD2 TYR A 31 28.510 30.744 12.648 1.00 0.00 C ATOM 451 CE1 TYR A 31 31.177 31.281 11.918 1.00 0.00 C ATOM 452 CE2 TYR A 31 29.459 31.077 13.636 1.00 0.00 C ATOM 453 CZ TYR A 31 30.802 31.327 13.275 1.00 0.00 C ATOM 454 OH TYR A 31 31.729 31.631 14.223 1.00 0.00 O ATOM 455 OXT TYR A 31 25.619 28.546 8.599 1.00 0.00 O1- ATOM 0 H TYR A 31 27.879 28.078 11.059 1.00 0.00 H new ATOM 0 HA TYR A 31 26.031 30.162 11.311 1.00 0.00 H new ATOM 0 HB2 TYR A 31 28.416 29.748 9.440 1.00 0.00 H new ATOM 0 HB3 TYR A 31 27.629 31.293 9.697 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.511 30.951 9.891 1.00 0.00 H new ATOM 0 HD2 TYR A 31 27.488 30.539 12.931 1.00 0.00 H new ATOM 0 HE1 TYR A 31 32.199 31.486 11.634 1.00 0.00 H new ATOM 0 HE2 TYR A 31 29.159 31.141 14.671 1.00 0.00 H new ATOM 0 HH TYR A 31 31.307 31.622 15.108 1.00 0.00 H new TER 465 TYR A 31