USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 239 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 Set 1.1: A 20 LYS NZ :NH3+ 154:sc= 0.998 (180deg=0) USER MOD Set 1.2: A 31 TYR OH : rot 30:sc= 0.87 USER MOD Single : A 1 ALA N :NH3+ 147:sc= 0.026 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.619 K(o=0.62,f=-5.4!) 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 25 LYS NZ :NH3+ 161:sc= 1.25 (180deg=0.882) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.255 30.641 19.046 1.00 0.00 N ATOM 2 CA ALA A 1 14.951 31.340 17.778 1.00 0.00 C ATOM 3 C ALA A 1 16.163 31.231 16.852 1.00 0.00 C ATOM 4 O ALA A 1 17.286 31.414 17.322 1.00 0.00 O ATOM 5 CB ALA A 1 14.573 32.811 18.011 1.00 0.00 C ATOM 0 H1 ALA A 1 14.776 31.125 19.832 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.921 29.658 18.989 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.282 30.649 19.209 1.00 0.00 H new ATOM 0 HA ALA A 1 14.087 30.865 17.315 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.358 33.287 17.054 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.691 32.863 18.649 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.402 33.327 18.495 1.00 0.00 H new ATOM 13 N PHE A 2 15.969 30.943 15.556 1.00 0.00 N ATOM 14 CA PHE A 2 17.064 30.569 14.636 1.00 0.00 C ATOM 15 C PHE A 2 18.239 31.572 14.573 1.00 0.00 C ATOM 16 O PHE A 2 18.063 32.795 14.545 1.00 0.00 O ATOM 17 CB PHE A 2 16.521 30.344 13.216 1.00 0.00 C ATOM 18 CG PHE A 2 15.309 29.441 13.116 1.00 0.00 C ATOM 19 CD1 PHE A 2 14.166 29.886 12.429 1.00 0.00 C ATOM 20 CD2 PHE A 2 15.311 28.168 13.718 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.025 29.072 12.363 1.00 0.00 C ATOM 22 CE2 PHE A 2 14.163 27.360 13.652 1.00 0.00 C ATOM 23 CZ PHE A 2 13.018 27.810 12.978 1.00 0.00 C ATOM 0 H PHE A 2 15.051 30.962 15.113 1.00 0.00 H new ATOM 0 HA PHE A 2 17.471 29.648 15.053 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.267 31.313 12.785 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.318 29.922 12.604 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.166 30.855 11.952 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.193 27.813 14.230 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.148 29.418 11.836 1.00 0.00 H new ATOM 0 HE2 PHE A 2 14.162 26.388 14.122 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.136 27.189 12.932 1.00 0.00 H new ATOM 33 N CYS A 3 19.455 31.020 14.512 1.00 0.00 N ATOM 34 CA CYS A 3 20.724 31.741 14.381 1.00 0.00 C ATOM 35 C CYS A 3 20.768 32.655 13.142 1.00 0.00 C ATOM 36 O CYS A 3 20.619 32.200 12.007 1.00 0.00 O ATOM 37 CB CYS A 3 21.845 30.692 14.328 1.00 0.00 C ATOM 38 SG CYS A 3 21.608 29.382 13.083 1.00 0.00 S ATOM 0 H CYS A 3 19.587 30.009 14.555 1.00 0.00 H new ATOM 0 HA CYS A 3 20.847 32.405 15.237 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.789 31.199 14.126 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.936 30.228 15.310 1.00 0.00 H new ATOM 43 N ASN A 4 20.977 33.959 13.342 1.00 0.00 N ATOM 44 CA ASN A 4 21.170 34.913 12.244 1.00 0.00 C ATOM 45 C ASN A 4 22.616 34.851 11.715 1.00 0.00 C ATOM 46 O ASN A 4 23.567 35.111 12.462 1.00 0.00 O ATOM 47 CB ASN A 4 20.830 36.323 12.741 1.00 0.00 C ATOM 48 CG ASN A 4 20.842 37.320 11.600 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.892 37.760 11.151 1.00 0.00 O ATOM 50 ND2 ASN A 4 19.675 37.720 11.144 1.00 0.00 N ATOM 0 H ASN A 4 21.017 34.384 14.268 1.00 0.00 H new ATOM 0 HA ASN A 4 20.507 34.653 11.418 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.848 36.318 13.214 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.549 36.627 13.502 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.630 38.414 10.398 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.815 37.336 11.537 1.00 0.00 H new ATOM 57 N LEU A 5 22.798 34.549 10.425 1.00 0.00 N ATOM 58 CA LEU A 5 24.141 34.327 9.874 1.00 0.00 C ATOM 59 C LEU A 5 24.953 35.629 9.757 1.00 0.00 C ATOM 60 O LEU A 5 26.101 35.681 10.204 1.00 0.00 O ATOM 61 CB LEU A 5 24.022 33.595 8.527 1.00 0.00 C ATOM 62 CG LEU A 5 25.029 32.450 8.343 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.482 32.866 8.531 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.762 31.271 9.280 1.00 0.00 C ATOM 0 H LEU A 5 22.041 34.453 9.748 1.00 0.00 H new ATOM 0 HA LEU A 5 24.700 33.700 10.568 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.012 33.195 8.431 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.157 34.316 7.721 1.00 0.00 H new ATOM 0 HG LEU A 5 24.879 32.150 7.306 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.130 32.002 8.385 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.737 33.637 7.804 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.621 33.257 9.539 1.00 0.00 H new ATOM 0 HD21 LEU A 5 25.504 30.492 9.105 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.825 31.607 10.315 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.766 30.872 9.088 1.00 0.00 H new ATOM 76 N ARG A 6 24.328 36.711 9.271 1.00 0.00 N ATOM 77 CA ARG A 6 24.967 38.039 9.148 1.00 0.00 C ATOM 78 C ARG A 6 25.391 38.606 10.513 1.00 0.00 C ATOM 79 O ARG A 6 26.416 39.295 10.577 1.00 0.00 O ATOM 80 CB ARG A 6 24.019 38.977 8.377 1.00 0.00 C ATOM 81 CG ARG A 6 24.597 40.345 7.973 1.00 0.00 C ATOM 82 CD ARG A 6 25.786 40.228 7.010 1.00 0.00 C ATOM 83 NE ARG A 6 26.210 41.540 6.485 1.00 0.00 N ATOM 84 CZ ARG A 6 27.332 41.799 5.837 1.00 0.00 C ATOM 85 NH1 ARG A 6 28.189 40.875 5.517 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.636 43.006 5.479 1.00 0.00 N ATOM 0 H ARG A 6 23.360 36.695 8.949 1.00 0.00 H new ATOM 0 HA ARG A 6 25.894 37.943 8.583 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.689 38.464 7.473 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.133 39.147 8.988 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.814 40.941 7.505 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.912 40.880 8.869 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.623 39.757 7.525 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.516 39.576 6.179 1.00 0.00 H new ATOM 0 HE ARG A 6 25.575 42.324 6.637 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.008 39.903 5.767 1.00 0.00 H new ATOM 0 HH12 ARG A 6 29.042 41.122 5.016 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.004 43.777 5.697 1.00 0.00 H new ATOM 0 HH22 ARG A 6 28.507 43.186 4.979 1.00 0.00 H new ATOM 100 N ARG A 7 24.676 38.269 11.605 1.00 0.00 N ATOM 101 CA ARG A 7 25.099 38.576 12.991 1.00 0.00 C ATOM 102 C ARG A 7 26.152 37.610 13.542 1.00 0.00 C ATOM 103 O ARG A 7 27.022 38.051 14.294 1.00 0.00 O ATOM 104 CB ARG A 7 23.878 38.584 13.921 1.00 0.00 C ATOM 105 CG ARG A 7 22.908 39.738 13.623 1.00 0.00 C ATOM 106 CD ARG A 7 21.649 39.602 14.483 1.00 0.00 C ATOM 107 NE ARG A 7 20.733 40.728 14.265 1.00 0.00 N ATOM 108 CZ ARG A 7 20.664 41.835 14.973 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.463 42.101 15.960 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.770 42.729 14.691 1.00 0.00 N ATOM 0 H ARG A 7 23.785 37.774 11.553 1.00 0.00 H new ATOM 0 HA ARG A 7 25.564 39.561 12.956 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.348 37.636 13.825 1.00 0.00 H new ATOM 0 HB3 ARG A 7 24.215 38.657 14.955 1.00 0.00 H new ATOM 0 HG2 ARG A 7 23.394 40.693 13.824 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.639 39.734 12.567 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.142 38.667 14.245 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.928 39.555 15.536 1.00 0.00 H new ATOM 0 HE ARG A 7 20.083 40.644 13.484 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.190 41.435 16.221 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.364 42.976 16.475 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.120 42.575 13.920 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.716 43.587 15.240 1.00 0.00 H new ATOM 124 N CYS A 8 26.130 36.334 13.155 1.00 0.00 N ATOM 125 CA CYS A 8 27.164 35.369 13.553 1.00 0.00 C ATOM 126 C CYS A 8 28.532 35.723 12.937 1.00 0.00 C ATOM 127 O CYS A 8 29.537 35.788 13.646 1.00 0.00 O ATOM 128 CB CYS A 8 26.692 33.958 13.178 1.00 0.00 C ATOM 129 SG CYS A 8 27.878 32.632 13.511 1.00 0.00 S ATOM 0 H CYS A 8 25.401 35.939 12.561 1.00 0.00 H new ATOM 0 HA CYS A 8 27.310 35.408 14.632 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.771 33.744 13.721 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.446 33.945 12.116 1.00 0.00 H new ATOM 134 N GLU A 9 28.569 36.093 11.650 1.00 0.00 N ATOM 135 CA GLU A 9 29.806 36.544 10.987 1.00 0.00 C ATOM 136 C GLU A 9 30.372 37.826 11.617 1.00 0.00 C ATOM 137 O GLU A 9 31.590 37.938 11.775 1.00 0.00 O ATOM 138 CB GLU A 9 29.565 36.738 9.480 1.00 0.00 C ATOM 139 CG GLU A 9 29.396 35.406 8.727 1.00 0.00 C ATOM 140 CD GLU A 9 29.264 35.565 7.204 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.746 34.663 6.516 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.697 36.611 6.648 1.00 0.00 O1- ATOM 0 H GLU A 9 27.751 36.089 11.041 1.00 0.00 H new ATOM 0 HA GLU A 9 30.554 35.764 11.130 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.673 37.348 9.335 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.402 37.289 9.051 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.252 34.766 8.943 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.512 34.894 9.107 1.00 0.00 H new ATOM 149 N LEU A 10 29.502 38.744 12.061 1.00 0.00 N ATOM 150 CA LEU A 10 29.855 39.947 12.831 1.00 0.00 C ATOM 151 C LEU A 10 30.423 39.615 14.219 1.00 0.00 C ATOM 152 O LEU A 10 31.388 40.248 14.646 1.00 0.00 O ATOM 153 CB LEU A 10 28.590 40.829 12.921 1.00 0.00 C ATOM 154 CG LEU A 10 28.657 42.034 13.875 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.716 43.048 13.452 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.300 42.740 13.882 1.00 0.00 C ATOM 0 H LEU A 10 28.500 38.668 11.889 1.00 0.00 H new ATOM 0 HA LEU A 10 30.655 40.484 12.322 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.360 41.198 11.921 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.756 40.198 13.227 1.00 0.00 H new ATOM 0 HG LEU A 10 28.919 41.655 14.863 1.00 0.00 H new ATOM 0 HD11 LEU A 10 29.725 43.880 14.156 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.695 42.569 13.443 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.485 43.420 12.454 1.00 0.00 H new ATOM 0 HD21 LEU A 10 27.339 43.596 14.556 1.00 0.00 H new ATOM 0 HD22 LEU A 10 27.063 43.082 12.875 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.531 42.046 14.220 1.00 0.00 H new ATOM 168 N SER A 11 29.869 38.611 14.902 1.00 0.00 N ATOM 169 CA SER A 11 30.341 38.171 16.226 1.00 0.00 C ATOM 170 C SER A 11 31.792 37.681 16.147 1.00 0.00 C ATOM 171 O SER A 11 32.622 38.060 16.973 1.00 0.00 O ATOM 172 CB SER A 11 29.408 37.080 16.786 1.00 0.00 C ATOM 173 OG SER A 11 29.669 36.841 18.160 1.00 0.00 O ATOM 0 H SER A 11 29.075 38.074 14.554 1.00 0.00 H new ATOM 0 HA SER A 11 30.317 39.020 16.910 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.369 37.384 16.657 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.542 36.157 16.221 1.00 0.00 H new ATOM 0 HG SER A 11 29.063 36.146 18.492 1.00 0.00 H new ATOM 179 N CYS A 12 32.115 36.891 15.117 1.00 0.00 N ATOM 180 CA CYS A 12 33.455 36.346 14.883 1.00 0.00 C ATOM 181 C CYS A 12 34.429 37.392 14.306 1.00 0.00 C ATOM 182 O CYS A 12 35.646 37.269 14.471 1.00 0.00 O ATOM 183 CB CYS A 12 33.314 35.147 13.947 1.00 0.00 C ATOM 184 SG CYS A 12 32.205 33.847 14.521 1.00 0.00 S ATOM 0 H CYS A 12 31.438 36.607 14.409 1.00 0.00 H new ATOM 0 HA CYS A 12 33.887 36.040 15.836 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.960 35.502 12.979 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.302 34.714 13.786 1.00 0.00 H new ATOM 189 N ARG A 13 33.909 38.474 13.703 1.00 0.00 N ATOM 190 CA ARG A 13 34.717 39.544 13.073 1.00 0.00 C ATOM 191 C ARG A 13 35.631 40.245 14.086 1.00 0.00 C ATOM 192 O ARG A 13 36.776 40.533 13.750 1.00 0.00 O ATOM 193 CB ARG A 13 33.791 40.536 12.341 1.00 0.00 C ATOM 194 CG ARG A 13 34.520 41.432 11.327 1.00 0.00 C ATOM 195 CD ARG A 13 33.536 42.323 10.543 1.00 0.00 C ATOM 196 NE ARG A 13 32.692 41.546 9.603 1.00 0.00 N ATOM 197 CZ ARG A 13 31.374 41.567 9.505 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.616 42.423 10.131 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.740 40.708 8.761 1.00 0.00 N ATOM 0 H ARG A 13 32.904 38.637 13.636 1.00 0.00 H new ATOM 0 HA ARG A 13 35.380 39.089 12.337 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.012 39.977 11.823 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.294 41.167 13.078 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.242 42.059 11.849 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.082 40.810 10.630 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.896 42.857 11.245 1.00 0.00 H new ATOM 0 HD3 ARG A 13 34.096 43.075 9.987 1.00 0.00 H new ATOM 0 HE ARG A 13 33.184 40.926 8.960 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.036 43.128 10.737 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.603 42.388 10.014 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.261 40.002 8.240 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.722 40.741 8.698 1.00 0.00 H new ATOM 213 N SER A 14 35.193 40.396 15.343 1.00 0.00 N ATOM 214 CA SER A 14 36.020 40.933 16.443 1.00 0.00 C ATOM 215 C SER A 14 37.232 40.061 16.788 1.00 0.00 C ATOM 216 O SER A 14 38.240 40.565 17.289 1.00 0.00 O ATOM 217 CB SER A 14 35.199 41.119 17.727 1.00 0.00 C ATOM 218 OG SER A 14 34.104 41.986 17.512 1.00 0.00 O ATOM 0 H SER A 14 34.247 40.148 15.632 1.00 0.00 H new ATOM 0 HA SER A 14 36.379 41.892 16.069 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.837 40.151 18.074 1.00 0.00 H new ATOM 0 HB3 SER A 14 35.836 41.522 18.514 1.00 0.00 H new ATOM 0 HG SER A 14 33.597 42.086 18.345 1.00 0.00 H new ATOM 224 N LEU A 15 37.153 38.753 16.534 1.00 0.00 N ATOM 225 CA LEU A 15 38.241 37.795 16.748 1.00 0.00 C ATOM 226 C LEU A 15 39.242 37.809 15.578 1.00 0.00 C ATOM 227 O LEU A 15 40.444 37.615 15.778 1.00 0.00 O ATOM 228 CB LEU A 15 37.655 36.377 16.924 1.00 0.00 C ATOM 229 CG LEU A 15 36.477 36.248 17.907 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.954 34.813 17.904 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.883 36.628 19.330 1.00 0.00 C ATOM 0 H LEU A 15 36.308 38.319 16.164 1.00 0.00 H new ATOM 0 HA LEU A 15 38.779 38.086 17.650 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.329 36.017 15.948 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.454 35.715 17.257 1.00 0.00 H new ATOM 0 HG LEU A 15 35.698 36.935 17.578 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.121 34.728 18.601 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.616 34.551 16.901 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.751 34.134 18.207 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.024 36.524 19.993 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.684 35.971 19.668 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.230 37.661 19.346 1.00 0.00 H new ATOM 243 N GLY A 16 38.739 38.032 14.357 1.00 0.00 N ATOM 244 CA GLY A 16 39.487 37.980 13.095 1.00 0.00 C ATOM 245 C GLY A 16 39.133 36.785 12.196 1.00 0.00 C ATOM 246 O GLY A 16 39.884 36.473 11.268 1.00 0.00 O ATOM 0 H GLY A 16 37.756 38.264 14.216 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.306 38.901 12.542 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.553 37.947 13.320 1.00 0.00 H new ATOM 250 N LEU A 17 38.010 36.101 12.451 1.00 0.00 N ATOM 251 CA LEU A 17 37.558 34.917 11.707 1.00 0.00 C ATOM 252 C LEU A 17 36.085 35.026 11.269 1.00 0.00 C ATOM 253 O LEU A 17 35.334 35.878 11.751 1.00 0.00 O ATOM 254 CB LEU A 17 37.920 33.597 12.439 1.00 0.00 C ATOM 255 CG LEU A 17 37.836 33.503 13.980 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.828 32.033 14.407 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.056 34.083 14.699 1.00 0.00 C ATOM 0 H LEU A 17 37.372 36.363 13.202 1.00 0.00 H new ATOM 0 HA LEU A 17 38.118 34.882 10.772 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.274 32.818 12.034 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.942 33.343 12.157 1.00 0.00 H new ATOM 0 HG LEU A 17 36.935 34.057 14.244 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.769 31.970 15.494 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.966 31.531 13.967 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.743 31.550 14.065 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.926 33.982 15.776 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.951 33.544 14.390 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.161 35.137 14.444 1.00 0.00 H new ATOM 269 N LEU A 18 35.673 34.199 10.306 1.00 0.00 N ATOM 270 CA LEU A 18 34.301 34.164 9.780 1.00 0.00 C ATOM 271 C LEU A 18 33.395 33.312 10.695 1.00 0.00 C ATOM 272 O LEU A 18 33.896 32.589 11.560 1.00 0.00 O ATOM 273 CB LEU A 18 34.360 33.700 8.306 1.00 0.00 C ATOM 274 CG LEU A 18 33.100 33.953 7.461 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.852 35.450 7.273 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.265 33.322 6.081 1.00 0.00 C ATOM 0 H LEU A 18 36.292 33.522 9.860 1.00 0.00 H new ATOM 0 HA LEU A 18 33.842 35.152 9.783 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.201 34.198 7.824 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.572 32.631 8.292 1.00 0.00 H new ATOM 0 HG LEU A 18 32.255 33.510 7.988 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.955 35.597 6.672 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.718 35.922 8.246 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.706 35.900 6.766 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.369 33.505 5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.128 33.762 5.581 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.416 32.248 6.188 1.00 0.00 H new ATOM 288 N GLY A 19 32.071 33.422 10.541 1.00 0.00 N ATOM 289 CA GLY A 19 31.076 32.684 11.333 1.00 0.00 C ATOM 290 C GLY A 19 30.195 31.744 10.497 1.00 0.00 C ATOM 291 O GLY A 19 29.858 32.060 9.355 1.00 0.00 O ATOM 0 H GLY A 19 31.650 34.040 9.847 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.592 32.101 12.096 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.438 33.398 11.854 1.00 0.00 H new ATOM 295 N LYS A 20 29.808 30.603 11.080 1.00 0.00 N ATOM 296 CA LYS A 20 28.872 29.594 10.549 1.00 0.00 C ATOM 297 C LYS A 20 27.849 29.185 11.615 1.00 0.00 C ATOM 298 O LYS A 20 28.137 29.293 12.808 1.00 0.00 O ATOM 299 CB LYS A 20 29.655 28.361 10.105 1.00 0.00 C ATOM 300 CG LYS A 20 30.481 28.640 8.845 1.00 0.00 C ATOM 301 CD LYS A 20 31.039 27.305 8.371 1.00 0.00 C ATOM 302 CE LYS A 20 31.875 27.479 7.101 1.00 0.00 C ATOM 303 NZ LYS A 20 32.372 26.186 6.582 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.163 30.338 11.999 1.00 0.00 H new ATOM 0 HA LYS A 20 28.340 30.027 9.702 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.316 28.040 10.910 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.964 27.540 9.913 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.862 29.095 8.072 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.288 29.340 9.061 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.652 26.864 9.157 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.220 26.612 8.179 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.274 27.970 6.336 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.720 28.134 7.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.533 26.262 5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.265 25.942 7.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.668 25.444 6.767 1.00 0.00 H new ATOM 317 N CYS A 21 26.682 28.679 11.207 1.00 0.00 N ATOM 318 CA CYS A 21 25.739 28.058 12.145 1.00 0.00 C ATOM 319 C CYS A 21 25.825 26.523 12.093 1.00 0.00 C ATOM 320 O CYS A 21 25.922 25.945 11.007 1.00 0.00 O ATOM 321 CB CYS A 21 24.319 28.576 11.918 1.00 0.00 C ATOM 322 SG CYS A 21 23.209 28.150 13.280 1.00 0.00 S ATOM 0 H CYS A 21 26.367 28.686 10.237 1.00 0.00 H new ATOM 0 HA CYS A 21 26.023 28.349 13.156 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.344 29.659 11.798 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.927 28.161 10.989 1.00 0.00 H new ATOM 327 N ILE A 22 25.803 25.864 13.259 1.00 0.00 N ATOM 328 CA ILE A 22 25.878 24.401 13.398 1.00 0.00 C ATOM 329 C ILE A 22 24.886 23.928 14.466 1.00 0.00 C ATOM 330 O ILE A 22 25.131 24.048 15.667 1.00 0.00 O ATOM 331 CB ILE A 22 27.322 23.934 13.705 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.301 24.407 12.604 1.00 0.00 C ATOM 333 CG2 ILE A 22 27.364 22.398 13.857 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.745 23.953 12.809 1.00 0.00 C ATOM 0 H ILE A 22 25.731 26.345 14.156 1.00 0.00 H new ATOM 0 HA ILE A 22 25.600 23.945 12.448 1.00 0.00 H new ATOM 0 HB ILE A 22 27.638 24.384 14.646 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.950 24.039 11.640 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.278 25.496 12.557 1.00 0.00 H new ATOM 0 HG21 ILE A 22 28.384 22.081 14.073 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.710 22.095 14.675 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.027 21.931 12.931 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.363 24.327 11.993 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.118 24.343 13.756 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.785 22.864 12.824 1.00 0.00 H new ATOM 346 N GLY A 23 23.758 23.387 14.023 1.00 0.00 N ATOM 347 CA GLY A 23 22.676 22.892 14.887 1.00 0.00 C ATOM 348 C GLY A 23 21.942 24.012 15.632 1.00 0.00 C ATOM 349 O GLY A 23 21.632 23.889 16.816 1.00 0.00 O ATOM 0 H GLY A 23 23.558 23.274 13.029 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.960 22.337 14.281 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.090 22.192 15.612 1.00 0.00 H new ATOM 353 N GLU A 24 21.692 25.131 14.948 1.00 0.00 N ATOM 354 CA GLU A 24 21.050 26.339 15.481 1.00 0.00 C ATOM 355 C GLU A 24 21.884 27.100 16.539 1.00 0.00 C ATOM 356 O GLU A 24 21.325 27.772 17.408 1.00 0.00 O ATOM 357 CB GLU A 24 19.574 26.104 15.879 1.00 0.00 C ATOM 358 CG GLU A 24 18.663 25.671 14.722 1.00 0.00 C ATOM 359 CD GLU A 24 18.694 24.166 14.425 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.165 23.772 13.331 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.136 23.368 15.220 1.00 0.00 O1- ATOM 0 H GLU A 24 21.942 25.226 13.964 1.00 0.00 H new ATOM 0 HA GLU A 24 21.018 27.038 14.645 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.538 25.342 16.658 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.177 27.022 16.313 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.638 25.963 14.952 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.955 26.213 13.823 1.00 0.00 H new ATOM 368 N LYS A 25 23.221 27.029 16.468 1.00 0.00 N ATOM 369 CA LYS A 25 24.146 27.874 17.256 1.00 0.00 C ATOM 370 C LYS A 25 25.338 28.366 16.428 1.00 0.00 C ATOM 371 O LYS A 25 25.747 27.701 15.475 1.00 0.00 O ATOM 372 CB LYS A 25 24.543 27.178 18.573 1.00 0.00 C ATOM 373 CG LYS A 25 25.202 25.791 18.498 1.00 0.00 C ATOM 374 CD LYS A 25 26.666 25.753 18.027 1.00 0.00 C ATOM 375 CE LYS A 25 27.197 24.321 18.162 1.00 0.00 C ATOM 376 NZ LYS A 25 28.638 24.220 17.854 1.00 0.00 N1+ ATOM 0 H LYS A 25 23.703 26.374 15.853 1.00 0.00 H new ATOM 0 HA LYS A 25 23.614 28.783 17.539 1.00 0.00 H new ATOM 0 HB2 LYS A 25 25.225 27.841 19.106 1.00 0.00 H new ATOM 0 HB3 LYS A 25 23.645 27.086 19.184 1.00 0.00 H new ATOM 0 HG2 LYS A 25 25.149 25.334 19.486 1.00 0.00 H new ATOM 0 HG3 LYS A 25 24.611 25.168 17.827 1.00 0.00 H new ATOM 0 HD2 LYS A 25 26.737 26.085 16.991 1.00 0.00 H new ATOM 0 HD3 LYS A 25 27.271 26.437 18.623 1.00 0.00 H new ATOM 0 HE2 LYS A 25 27.020 23.966 19.177 1.00 0.00 H new ATOM 0 HE3 LYS A 25 26.639 23.666 17.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 29.018 23.340 18.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 28.773 24.215 16.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 29.139 25.034 18.265 1.00 0.00 H new ATOM 390 N CYS A 26 25.853 29.552 16.755 1.00 0.00 N ATOM 391 CA CYS A 26 26.958 30.197 16.038 1.00 0.00 C ATOM 392 C CYS A 26 28.343 29.659 16.456 1.00 0.00 C ATOM 393 O CYS A 26 28.634 29.520 17.648 1.00 0.00 O ATOM 394 CB CYS A 26 26.861 31.715 16.262 1.00 0.00 C ATOM 395 SG CYS A 26 28.192 32.705 15.525 1.00 0.00 S ATOM 0 H CYS A 26 25.508 30.103 17.541 1.00 0.00 H new ATOM 0 HA CYS A 26 26.863 29.964 14.977 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.909 32.063 15.861 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.843 31.905 17.335 1.00 0.00 H new ATOM 400 N GLU A 27 29.211 29.386 15.480 1.00 0.00 N ATOM 401 CA GLU A 27 30.634 29.082 15.651 1.00 0.00 C ATOM 402 C GLU A 27 31.511 29.883 14.688 1.00 0.00 C ATOM 403 O GLU A 27 31.064 30.307 13.622 1.00 0.00 O ATOM 404 CB GLU A 27 30.879 27.596 15.404 1.00 0.00 C ATOM 405 CG GLU A 27 30.233 26.705 16.460 1.00 0.00 C ATOM 406 CD GLU A 27 30.904 26.748 17.841 1.00 0.00 C ATOM 407 OE1 GLU A 27 30.284 26.222 18.804 1.00 0.00 O ATOM 408 OE2 GLU A 27 32.003 27.325 17.998 1.00 0.00 O1- ATOM 0 H GLU A 27 28.927 29.370 14.500 1.00 0.00 H new ATOM 0 HA GLU A 27 30.901 29.354 16.672 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.490 27.327 14.422 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.953 27.408 15.384 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.188 26.996 16.571 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.241 25.676 16.100 1.00 0.00 H new ATOM 415 N CYS A 28 32.786 30.016 15.050 1.00 0.00 N ATOM 416 CA CYS A 28 33.776 30.779 14.279 1.00 0.00 C ATOM 417 C CYS A 28 34.839 29.865 13.651 1.00 0.00 C ATOM 418 O CYS A 28 35.215 28.868 14.272 1.00 0.00 O ATOM 419 CB CYS A 28 34.397 31.865 15.169 1.00 0.00 C ATOM 420 SG CYS A 28 33.217 32.941 16.035 1.00 0.00 S ATOM 0 H CYS A 28 33.169 29.594 15.896 1.00 0.00 H new ATOM 0 HA CYS A 28 33.270 31.267 13.446 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.032 31.382 15.911 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.044 32.488 14.552 1.00 0.00 H new ATOM 425 N VAL A 29 35.337 30.192 12.450 1.00 0.00 N ATOM 426 CA VAL A 29 36.223 29.305 11.658 1.00 0.00 C ATOM 427 C VAL A 29 37.735 29.635 11.727 1.00 0.00 C ATOM 428 O VAL A 29 38.196 30.578 11.075 1.00 0.00 O ATOM 429 CB VAL A 29 35.740 29.167 10.200 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.393 28.427 10.146 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.541 30.488 9.448 1.00 0.00 C ATOM 0 H VAL A 29 35.140 31.082 11.992 1.00 0.00 H new ATOM 0 HA VAL A 29 36.135 28.336 12.150 1.00 0.00 H new ATOM 0 HB VAL A 29 36.546 28.620 9.711 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.068 28.339 9.109 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.507 27.432 10.576 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.648 28.985 10.714 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.201 30.281 8.433 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.795 31.092 9.965 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.485 31.031 9.411 1.00 0.00 H new ATOM 441 N PRO A 30 38.572 28.839 12.428 1.00 0.00 N ATOM 442 CA PRO A 30 40.027 29.024 12.474 1.00 0.00 C ATOM 443 C PRO A 30 40.747 28.469 11.226 1.00 0.00 C ATOM 444 O PRO A 30 41.794 27.823 11.330 1.00 0.00 O ATOM 445 CB PRO A 30 40.457 28.374 13.793 1.00 0.00 C ATOM 446 CG PRO A 30 39.496 27.196 13.908 1.00 0.00 C ATOM 447 CD PRO A 30 38.194 27.770 13.347 1.00 0.00 C ATOM 0 HA PRO A 30 40.310 30.076 12.449 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.497 28.048 13.765 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.360 29.060 14.634 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.840 26.335 13.334 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.382 26.866 14.940 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.622 26.999 12.831 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.562 28.153 14.148 1.00 0.00 H new ATOM 455 N TYR A 31 40.194 28.696 10.030 1.00 0.00 N ATOM 456 CA TYR A 31 40.827 28.391 8.737 1.00 0.00 C ATOM 457 C TYR A 31 42.054 29.275 8.472 1.00 0.00 C ATOM 458 O TYR A 31 42.054 30.453 8.890 1.00 0.00 O ATOM 459 CB TYR A 31 39.797 28.530 7.598 1.00 0.00 C ATOM 460 CG TYR A 31 38.499 27.736 7.704 1.00 0.00 C ATOM 461 CD1 TYR A 31 38.404 26.546 8.458 1.00 0.00 C ATOM 462 CD2 TYR A 31 37.362 28.201 7.014 1.00 0.00 C ATOM 463 CE1 TYR A 31 37.177 25.855 8.553 1.00 0.00 C ATOM 464 CE2 TYR A 31 36.144 27.499 7.089 1.00 0.00 C ATOM 465 CZ TYR A 31 36.039 26.333 7.872 1.00 0.00 C ATOM 466 OH TYR A 31 34.837 25.707 7.994 1.00 0.00 O ATOM 467 OXT TYR A 31 43.022 28.790 7.840 1.00 0.00 O1- ATOM 0 H TYR A 31 39.267 29.109 9.929 1.00 0.00 H new ATOM 0 HA TYR A 31 41.180 27.360 8.776 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.537 29.585 7.510 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.288 28.244 6.668 1.00 0.00 H new ATOM 0 HD1 TYR A 31 39.276 26.162 8.966 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.425 29.103 6.423 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.110 24.957 9.149 1.00 0.00 H new ATOM 0 HE2 TYR A 31 35.284 27.857 6.542 1.00 0.00 H new ATOM 0 HH TYR A 31 34.775 25.288 8.878 1.00 0.00 H new TER 477 TYR A 31