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+ -169:sc= 1.03 (180deg=0.942) USER MOD Single : A 4 ASN : amide:sc= -0.0289 X(o=-0.029,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 82:sc= 1.25 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot -22:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.636 21.722 18.816 1.00 0.00 N ATOM 2 CA ALA A 1 23.225 22.126 18.933 1.00 0.00 C ATOM 3 C ALA A 1 23.143 23.581 19.386 1.00 0.00 C ATOM 4 O ALA A 1 23.947 23.997 20.217 1.00 0.00 O ATOM 5 CB ALA A 1 22.448 21.181 19.861 1.00 0.00 C ATOM 0 H1 ALA A 1 24.695 20.802 18.334 1.00 0.00 H new ATOM 0 H2 ALA A 1 25.157 22.435 18.267 1.00 0.00 H new ATOM 0 H3 ALA A 1 25.054 21.643 19.765 1.00 0.00 H new ATOM 0 HA ALA A 1 22.750 22.050 17.955 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.410 21.507 19.926 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.486 20.167 19.462 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.896 21.197 20.855 1.00 0.00 H new ATOM 13 N PHE A 2 22.211 24.370 18.850 1.00 0.00 N ATOM 14 CA PHE A 2 22.121 25.816 19.121 1.00 0.00 C ATOM 15 C PHE A 2 21.648 26.127 20.553 1.00 0.00 C ATOM 16 O PHE A 2 20.885 25.350 21.135 1.00 0.00 O ATOM 17 CB PHE A 2 21.243 26.486 18.057 1.00 0.00 C ATOM 18 CG PHE A 2 21.707 26.210 16.637 1.00 0.00 C ATOM 19 CD1 PHE A 2 22.940 26.722 16.186 1.00 0.00 C ATOM 20 CD2 PHE A 2 20.935 25.402 15.781 1.00 0.00 C ATOM 21 CE1 PHE A 2 23.398 26.427 14.888 1.00 0.00 C ATOM 22 CE2 PHE A 2 21.390 25.111 14.483 1.00 0.00 C ATOM 23 CZ PHE A 2 22.622 25.622 14.037 1.00 0.00 C ATOM 0 H PHE A 2 21.492 24.028 18.212 1.00 0.00 H new ATOM 0 HA PHE A 2 23.125 26.236 19.057 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.216 26.138 18.171 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.235 27.563 18.227 1.00 0.00 H new ATOM 0 HD1 PHE A 2 23.536 27.343 16.839 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.991 25.005 16.122 1.00 0.00 H new ATOM 0 HE1 PHE A 2 24.345 26.819 14.547 1.00 0.00 H new ATOM 0 HE2 PHE A 2 20.793 24.494 13.828 1.00 0.00 H new ATOM 0 HZ PHE A 2 22.972 25.396 13.041 1.00 0.00 H new ATOM 33 N CYS A 3 22.085 27.258 21.123 1.00 0.00 N ATOM 34 CA CYS A 3 21.888 27.570 22.545 1.00 0.00 C ATOM 35 C CYS A 3 20.402 27.632 22.952 1.00 0.00 C ATOM 36 O CYS A 3 19.578 28.257 22.273 1.00 0.00 O ATOM 37 CB CYS A 3 22.640 28.867 22.899 1.00 0.00 C ATOM 38 SG CYS A 3 21.936 30.383 22.189 1.00 0.00 S ATOM 0 H CYS A 3 22.586 27.984 20.610 1.00 0.00 H new ATOM 0 HA CYS A 3 22.307 26.749 23.127 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.665 28.970 23.984 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.673 28.773 22.564 1.00 0.00 H new ATOM 43 N ASN A 4 20.062 27.020 24.091 1.00 0.00 N ATOM 44 CA ASN A 4 18.737 27.114 24.711 1.00 0.00 C ATOM 45 C ASN A 4 18.690 28.308 25.675 1.00 0.00 C ATOM 46 O ASN A 4 18.779 28.160 26.895 1.00 0.00 O ATOM 47 CB ASN A 4 18.366 25.764 25.356 1.00 0.00 C ATOM 48 CG ASN A 4 17.789 24.806 24.334 1.00 0.00 C ATOM 49 OD1 ASN A 4 18.412 23.833 23.934 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.586 25.064 23.881 1.00 0.00 N ATOM 0 H ASN A 4 20.712 26.435 24.617 1.00 0.00 H new ATOM 0 HA ASN A 4 17.973 27.310 23.958 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.251 25.322 25.813 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.642 25.927 26.154 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.160 24.450 23.187 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.076 25.879 24.223 1.00 0.00 H new ATOM 57 N LEU A 5 18.590 29.514 25.109 1.00 0.00 N ATOM 58 CA LEU A 5 18.690 30.785 25.827 1.00 0.00 C ATOM 59 C LEU A 5 17.685 30.896 26.988 1.00 0.00 C ATOM 60 O LEU A 5 18.067 31.318 28.076 1.00 0.00 O ATOM 61 CB LEU A 5 18.577 31.905 24.773 1.00 0.00 C ATOM 62 CG LEU A 5 18.714 33.367 25.238 1.00 0.00 C ATOM 63 CD1 LEU A 5 17.439 33.922 25.870 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.900 33.590 26.178 1.00 0.00 C ATOM 0 H LEU A 5 18.433 29.635 24.109 1.00 0.00 H new ATOM 0 HA LEU A 5 19.651 30.870 26.335 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.339 31.725 24.015 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.609 31.802 24.282 1.00 0.00 H new ATOM 0 HG LEU A 5 18.902 33.923 24.320 1.00 0.00 H new ATOM 0 HD11 LEU A 5 17.604 34.955 26.175 1.00 0.00 H new ATOM 0 HD12 LEU A 5 16.627 33.883 25.144 1.00 0.00 H new ATOM 0 HD13 LEU A 5 17.175 33.324 26.742 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.941 34.640 26.469 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.781 32.971 27.067 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.824 33.318 25.668 1.00 0.00 H new ATOM 76 N ARG A 6 16.437 30.445 26.821 1.00 0.00 N ATOM 77 CA ARG A 6 15.424 30.422 27.894 1.00 0.00 C ATOM 78 C ARG A 6 15.838 29.507 29.053 1.00 0.00 C ATOM 79 O ARG A 6 15.795 29.929 30.206 1.00 0.00 O ATOM 80 CB ARG A 6 14.062 30.057 27.279 1.00 0.00 C ATOM 81 CG ARG A 6 12.819 30.384 28.121 1.00 0.00 C ATOM 82 CD ARG A 6 12.594 29.527 29.371 1.00 0.00 C ATOM 83 NE ARG A 6 12.475 28.082 29.079 1.00 0.00 N ATOM 84 CZ ARG A 6 11.596 27.243 29.597 1.00 0.00 C ATOM 85 NH1 ARG A 6 10.636 27.608 30.393 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 11.657 25.975 29.326 1.00 0.00 N ATOM 0 H ARG A 6 16.094 30.082 25.932 1.00 0.00 H new ATOM 0 HA ARG A 6 15.338 31.412 28.343 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.971 30.572 26.322 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.059 28.988 27.067 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.881 31.428 28.430 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.941 30.292 27.482 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.421 29.683 30.063 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.688 29.864 29.875 1.00 0.00 H new ATOM 0 HE ARG A 6 13.139 27.694 28.409 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.531 28.590 30.649 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.987 26.913 30.762 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.388 25.620 28.709 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.974 25.334 29.730 1.00 0.00 H new ATOM 100 N ARG A 7 16.302 28.280 28.779 1.00 0.00 N ATOM 101 CA ARG A 7 16.822 27.369 29.821 1.00 0.00 C ATOM 102 C ARG A 7 18.070 27.942 30.505 1.00 0.00 C ATOM 103 O ARG A 7 18.188 27.844 31.723 1.00 0.00 O ATOM 104 CB ARG A 7 17.077 25.976 29.216 1.00 0.00 C ATOM 105 CG ARG A 7 17.579 24.913 30.214 1.00 0.00 C ATOM 106 CD ARG A 7 16.754 24.769 31.502 1.00 0.00 C ATOM 107 NE ARG A 7 15.340 24.454 31.239 1.00 0.00 N ATOM 108 CZ ARG A 7 14.369 24.378 32.127 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.549 24.567 33.403 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 13.167 24.112 31.722 1.00 0.00 N ATOM 0 H ARG A 7 16.330 27.888 27.838 1.00 0.00 H new ATOM 0 HA ARG A 7 16.069 27.267 30.603 1.00 0.00 H new ATOM 0 HB2 ARG A 7 16.152 25.619 28.763 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.808 26.073 28.414 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.601 23.948 29.708 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.606 25.153 30.487 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.188 23.983 32.121 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.815 25.695 32.073 1.00 0.00 H new ATOM 0 HE ARG A 7 15.085 24.276 30.268 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.479 24.786 33.760 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.760 24.496 34.045 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.984 23.965 30.729 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.404 24.050 32.396 1.00 0.00 H new ATOM 124 N CYS A 8 18.949 28.596 29.748 1.00 0.00 N ATOM 125 CA CYS A 8 20.090 29.343 30.279 1.00 0.00 C ATOM 126 C CYS A 8 19.656 30.498 31.201 1.00 0.00 C ATOM 127 O CYS A 8 20.198 30.636 32.294 1.00 0.00 O ATOM 128 CB CYS A 8 20.921 29.846 29.097 1.00 0.00 C ATOM 129 SG CYS A 8 22.303 30.944 29.498 1.00 0.00 S ATOM 0 H CYS A 8 18.888 28.623 28.730 1.00 0.00 H new ATOM 0 HA CYS A 8 20.692 28.683 30.903 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.315 28.981 28.563 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.256 30.369 28.410 1.00 0.00 H new ATOM 134 N GLU A 9 18.643 31.283 30.826 1.00 0.00 N ATOM 135 CA GLU A 9 18.061 32.338 31.666 1.00 0.00 C ATOM 136 C GLU A 9 17.481 31.795 32.977 1.00 0.00 C ATOM 137 O GLU A 9 17.740 32.391 34.018 1.00 0.00 O ATOM 138 CB GLU A 9 16.991 33.119 30.883 1.00 0.00 C ATOM 139 CG GLU A 9 17.579 34.295 30.077 1.00 0.00 C ATOM 140 CD GLU A 9 17.091 35.668 30.555 1.00 0.00 C ATOM 141 OE1 GLU A 9 16.922 35.876 31.779 1.00 0.00 O ATOM 142 OE2 GLU A 9 16.908 36.557 29.687 1.00 0.00 O1- ATOM 0 H GLU A 9 18.194 31.203 29.913 1.00 0.00 H new ATOM 0 HA GLU A 9 18.872 33.014 31.936 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.477 32.440 30.203 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.243 33.499 31.579 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.667 34.262 30.142 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.318 34.171 29.026 1.00 0.00 H new ATOM 149 N LEU A 10 16.785 30.650 32.977 1.00 0.00 N ATOM 150 CA LEU A 10 16.341 29.984 34.217 1.00 0.00 C ATOM 151 C LEU A 10 17.523 29.479 35.049 1.00 0.00 C ATOM 152 O LEU A 10 17.559 29.644 36.270 1.00 0.00 O ATOM 153 CB LEU A 10 15.412 28.800 33.896 1.00 0.00 C ATOM 154 CG LEU A 10 14.124 29.198 33.168 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.380 27.943 32.723 1.00 0.00 C ATOM 156 CD2 LEU A 10 13.186 30.035 34.040 1.00 0.00 C ATOM 0 H LEU A 10 16.513 30.159 32.125 1.00 0.00 H new ATOM 0 HA LEU A 10 15.801 30.730 34.799 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.956 28.080 33.284 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.150 28.294 34.825 1.00 0.00 H new ATOM 0 HG LEU A 10 14.419 29.806 32.313 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.464 28.227 32.205 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.013 27.364 32.050 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.131 27.339 33.596 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.290 30.288 33.472 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.906 29.464 34.925 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.693 30.951 34.345 1.00 0.00 H new ATOM 168 N SER A 11 18.516 28.890 34.387 1.00 0.00 N ATOM 169 CA SER A 11 19.766 28.434 35.018 1.00 0.00 C ATOM 170 C SER A 11 20.545 29.589 35.674 1.00 0.00 C ATOM 171 O SER A 11 21.132 29.413 36.742 1.00 0.00 O ATOM 172 CB SER A 11 20.611 27.666 33.997 1.00 0.00 C ATOM 173 OG SER A 11 21.779 27.141 34.599 1.00 0.00 O ATOM 0 H SER A 11 18.481 28.711 33.384 1.00 0.00 H new ATOM 0 HA SER A 11 19.512 27.755 35.832 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.022 26.855 33.569 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.887 28.328 33.176 1.00 0.00 H new ATOM 0 HG SER A 11 22.302 26.654 33.929 1.00 0.00 H new ATOM 179 N CYS A 12 20.479 30.799 35.113 1.00 0.00 N ATOM 180 CA CYS A 12 21.011 32.019 35.725 1.00 0.00 C ATOM 181 C CYS A 12 20.061 32.634 36.774 1.00 0.00 C ATOM 182 O CYS A 12 20.522 33.062 37.831 1.00 0.00 O ATOM 183 CB CYS A 12 21.377 33.006 34.612 1.00 0.00 C ATOM 184 SG CYS A 12 22.609 32.380 33.438 1.00 0.00 S ATOM 0 H CYS A 12 20.046 30.961 34.204 1.00 0.00 H new ATOM 0 HA CYS A 12 21.909 31.764 36.288 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.472 33.271 34.065 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.756 33.922 35.065 1.00 0.00 H new ATOM 189 N ARG A 13 18.734 32.616 36.580 1.00 0.00 N ATOM 190 CA ARG A 13 17.746 33.094 37.569 1.00 0.00 C ATOM 191 C ARG A 13 17.766 32.253 38.848 1.00 0.00 C ATOM 192 O ARG A 13 17.571 32.801 39.927 1.00 0.00 O ATOM 193 CB ARG A 13 16.348 33.122 36.928 1.00 0.00 C ATOM 194 CG ARG A 13 15.267 33.835 37.765 1.00 0.00 C ATOM 195 CD ARG A 13 15.532 35.318 38.091 1.00 0.00 C ATOM 196 NE ARG A 13 15.737 36.131 36.876 1.00 0.00 N ATOM 197 CZ ARG A 13 15.414 37.394 36.652 1.00 0.00 C ATOM 198 NH1 ARG A 13 14.878 38.179 37.539 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 15.639 37.881 35.474 1.00 0.00 N ATOM 0 H ARG A 13 18.308 32.265 35.722 1.00 0.00 H new ATOM 0 HA ARG A 13 18.015 34.108 37.866 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.419 33.613 35.957 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.027 32.097 36.744 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.319 33.765 37.232 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.147 33.293 38.703 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.691 35.719 38.656 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.412 35.396 38.730 1.00 0.00 H new ATOM 0 HE ARG A 13 16.192 35.651 36.099 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.681 37.830 38.477 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.654 39.144 37.297 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.054 37.294 34.750 1.00 0.00 H new ATOM 0 HH22 ARG A 13 15.401 38.852 35.269 1.00 0.00 H new ATOM 213 N SER A 14 18.151 30.978 38.742 1.00 0.00 N ATOM 214 CA SER A 14 18.443 30.078 39.871 1.00 0.00 C ATOM 215 C SER A 14 19.594 30.607 40.752 1.00 0.00 C ATOM 216 O SER A 14 19.702 30.240 41.925 1.00 0.00 O ATOM 217 CB SER A 14 18.800 28.675 39.345 1.00 0.00 C ATOM 218 OG SER A 14 17.820 28.153 38.449 1.00 0.00 O ATOM 0 H SER A 14 18.274 30.524 37.837 1.00 0.00 H new ATOM 0 HA SER A 14 17.546 30.029 40.489 1.00 0.00 H new ATOM 0 HB2 SER A 14 19.764 28.717 38.837 1.00 0.00 H new ATOM 0 HB3 SER A 14 18.913 27.994 40.189 1.00 0.00 H new ATOM 0 HG SER A 14 17.968 28.520 37.552 1.00 0.00 H new ATOM 224 N LEU A 15 20.448 31.479 40.193 1.00 0.00 N ATOM 225 CA LEU A 15 21.542 32.214 40.841 1.00 0.00 C ATOM 226 C LEU A 15 21.254 33.730 40.998 1.00 0.00 C ATOM 227 O LEU A 15 22.117 34.474 41.471 1.00 0.00 O ATOM 228 CB LEU A 15 22.850 32.010 40.045 1.00 0.00 C ATOM 229 CG LEU A 15 23.135 30.603 39.495 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.453 30.626 38.724 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.214 29.538 40.586 1.00 0.00 C ATOM 0 H LEU A 15 20.385 31.705 39.200 1.00 0.00 H new ATOM 0 HA LEU A 15 21.641 31.808 41.848 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.844 32.705 39.205 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.683 32.295 40.688 1.00 0.00 H new ATOM 0 HG LEU A 15 22.301 30.337 38.846 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.662 29.631 38.331 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.379 31.334 37.899 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.260 30.929 39.391 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.417 28.568 40.133 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.015 29.789 41.282 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.266 29.496 41.123 1.00 0.00 H new ATOM 243 N GLY A 16 20.080 34.211 40.576 1.00 0.00 N ATOM 244 CA GLY A 16 19.626 35.599 40.702 1.00 0.00 C ATOM 245 C GLY A 16 20.013 36.563 39.568 1.00 0.00 C ATOM 246 O GLY A 16 19.892 37.775 39.765 1.00 0.00 O ATOM 0 H GLY A 16 19.390 33.617 40.117 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.539 35.594 40.787 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.017 36.000 41.637 1.00 0.00 H new ATOM 250 N LEU A 17 20.480 36.095 38.402 1.00 0.00 N ATOM 251 CA LEU A 17 20.910 36.967 37.289 1.00 0.00 C ATOM 252 C LEU A 17 20.464 36.492 35.893 1.00 0.00 C ATOM 253 O LEU A 17 19.828 35.449 35.746 1.00 0.00 O ATOM 254 CB LEU A 17 22.421 37.272 37.403 1.00 0.00 C ATOM 255 CG LEU A 17 23.429 36.265 36.826 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.847 36.804 37.007 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.371 34.905 37.513 1.00 0.00 C ATOM 0 H LEU A 17 20.572 35.100 38.199 1.00 0.00 H new ATOM 0 HA LEU A 17 20.375 37.911 37.396 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.601 38.232 36.919 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.652 37.400 38.460 1.00 0.00 H new ATOM 0 HG LEU A 17 23.168 36.136 35.776 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.562 36.090 36.598 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.944 37.755 36.484 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.048 36.951 38.068 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.105 34.238 37.062 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.592 35.024 38.574 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.374 34.480 37.395 1.00 0.00 H new ATOM 269 N LEU A 18 20.745 37.298 34.865 1.00 0.00 N ATOM 270 CA LEU A 18 20.355 37.034 33.476 1.00 0.00 C ATOM 271 C LEU A 18 21.317 36.062 32.784 1.00 0.00 C ATOM 272 O LEU A 18 22.411 35.791 33.270 1.00 0.00 O ATOM 273 CB LEU A 18 20.305 38.352 32.686 1.00 0.00 C ATOM 274 CG LEU A 18 19.461 39.459 33.330 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.736 40.772 32.613 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.969 39.143 33.300 1.00 0.00 C ATOM 0 H LEU A 18 21.261 38.171 34.977 1.00 0.00 H new ATOM 0 HA LEU A 18 19.368 36.572 33.497 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.323 38.720 32.557 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.911 38.147 31.691 1.00 0.00 H new ATOM 0 HG LEU A 18 19.746 39.535 34.379 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.140 41.565 33.065 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.794 41.019 32.700 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.471 40.674 31.560 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.415 39.957 33.768 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.642 39.028 32.267 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.782 38.217 33.844 1.00 0.00 H new ATOM 288 N GLY A 19 20.912 35.592 31.607 1.00 0.00 N ATOM 289 CA GLY A 19 21.723 34.753 30.711 1.00 0.00 C ATOM 290 C GLY A 19 21.755 35.288 29.278 1.00 0.00 C ATOM 291 O GLY A 19 20.729 35.768 28.792 1.00 0.00 O ATOM 0 H GLY A 19 19.983 35.787 31.234 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.741 34.694 31.096 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.324 33.739 30.708 1.00 0.00 H new ATOM 295 N LYS A 20 22.919 35.213 28.615 1.00 0.00 N ATOM 296 CA LYS A 20 23.137 35.580 27.198 1.00 0.00 C ATOM 297 C LYS A 20 23.938 34.503 26.454 1.00 0.00 C ATOM 298 O LYS A 20 24.867 33.904 27.000 1.00 0.00 O ATOM 299 CB LYS A 20 23.842 36.945 27.059 1.00 0.00 C ATOM 300 CG LYS A 20 23.177 38.104 27.812 1.00 0.00 C ATOM 301 CD LYS A 20 21.793 38.530 27.304 1.00 0.00 C ATOM 302 CE LYS A 20 21.132 39.336 28.429 1.00 0.00 C ATOM 303 NZ LYS A 20 19.730 39.703 28.123 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.772 34.882 29.065 1.00 0.00 H new ATOM 0 HA LYS A 20 22.149 35.657 26.744 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.868 36.844 27.413 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.894 37.203 26.001 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.087 37.825 28.862 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.840 38.968 27.768 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.882 39.132 26.400 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.191 37.658 27.049 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.158 38.754 29.350 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.710 40.243 28.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.332 40.246 28.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.703 40.282 27.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.169 38.839 27.979 1.00 0.00 H new ATOM 317 N CYS A 21 23.557 34.256 25.207 1.00 0.00 N ATOM 318 CA CYS A 21 24.115 33.227 24.334 1.00 0.00 C ATOM 319 C CYS A 21 25.535 33.567 23.830 1.00 0.00 C ATOM 320 O CYS A 21 25.916 34.739 23.737 1.00 0.00 O ATOM 321 CB CYS A 21 23.127 33.030 23.178 1.00 0.00 C ATOM 322 SG CYS A 21 23.494 31.685 22.022 1.00 0.00 S ATOM 0 H CYS A 21 22.816 34.792 24.754 1.00 0.00 H new ATOM 0 HA CYS A 21 24.240 32.301 24.895 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.137 32.856 23.601 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.073 33.960 22.613 1.00 0.00 H new ATOM 327 N ILE A 22 26.305 32.531 23.476 1.00 0.00 N ATOM 328 CA ILE A 22 27.631 32.616 22.828 1.00 0.00 C ATOM 329 C ILE A 22 27.605 32.132 21.370 1.00 0.00 C ATOM 330 O ILE A 22 28.340 32.613 20.505 1.00 0.00 O ATOM 331 CB ILE A 22 28.696 31.886 23.692 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.690 32.439 25.139 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.099 32.000 23.062 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.718 31.806 26.086 1.00 0.00 C ATOM 0 H ILE A 22 26.014 31.567 23.638 1.00 0.00 H new ATOM 0 HA ILE A 22 27.916 33.667 22.771 1.00 0.00 H new ATOM 0 HB ILE A 22 28.437 30.828 23.728 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.869 33.514 25.101 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.695 32.296 25.561 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.823 31.480 23.689 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.090 31.550 22.069 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.378 33.051 22.982 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.633 32.261 27.073 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.530 30.735 26.163 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.722 31.971 25.696 1.00 0.00 H new ATOM 346 N GLY A 23 26.677 31.232 21.109 1.00 0.00 N ATOM 347 CA GLY A 23 26.327 30.666 19.800 1.00 0.00 C ATOM 348 C GLY A 23 25.602 29.326 19.938 1.00 0.00 C ATOM 349 O GLY A 23 24.380 29.245 19.777 1.00 0.00 O ATOM 0 H GLY A 23 26.100 30.842 21.854 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.694 31.368 19.258 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.232 30.531 19.208 1.00 0.00 H new ATOM 353 N GLU A 24 26.357 28.276 20.263 1.00 0.00 N ATOM 354 CA GLU A 24 25.820 26.967 20.656 1.00 0.00 C ATOM 355 C GLU A 24 25.690 26.818 22.179 1.00 0.00 C ATOM 356 O GLU A 24 24.780 26.135 22.639 1.00 0.00 O ATOM 357 CB GLU A 24 26.670 25.837 20.057 1.00 0.00 C ATOM 358 CG GLU A 24 26.419 25.668 18.551 1.00 0.00 C ATOM 359 CD GLU A 24 26.934 24.318 18.039 1.00 0.00 C ATOM 360 OE1 GLU A 24 28.080 23.927 18.366 1.00 0.00 O ATOM 361 OE2 GLU A 24 26.188 23.616 17.311 1.00 0.00 O1- ATOM 0 H GLU A 24 27.376 28.309 20.261 1.00 0.00 H new ATOM 0 HA GLU A 24 24.810 26.896 20.252 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.726 26.047 20.228 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.444 24.902 20.570 1.00 0.00 H new ATOM 0 HG2 GLU A 24 25.351 25.751 18.348 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.910 26.475 18.007 1.00 0.00 H new ATOM 368 N GLU A 25 26.528 27.492 22.969 1.00 0.00 N ATOM 369 CA GLU A 25 26.433 27.569 24.433 1.00 0.00 C ATOM 370 C GLU A 25 25.930 28.948 24.907 1.00 0.00 C ATOM 371 O GLU A 25 25.664 29.857 24.111 1.00 0.00 O ATOM 372 CB GLU A 25 27.796 27.242 25.074 1.00 0.00 C ATOM 373 CG GLU A 25 28.378 25.872 24.701 1.00 0.00 C ATOM 374 CD GLU A 25 27.466 24.677 25.022 1.00 0.00 C ATOM 375 OE1 GLU A 25 26.672 24.720 25.992 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.583 23.653 24.305 1.00 0.00 O1- ATOM 0 H GLU A 25 27.319 28.018 22.597 1.00 0.00 H new ATOM 0 HA GLU A 25 25.700 26.829 24.754 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.510 28.014 24.786 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.692 27.293 26.158 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.600 25.865 23.634 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.325 25.740 25.225 1.00 0.00 H new ATOM 383 N CYS A 26 25.769 29.101 26.223 1.00 0.00 N ATOM 384 CA CYS A 26 25.291 30.313 26.889 1.00 0.00 C ATOM 385 C CYS A 26 25.990 30.526 28.251 1.00 0.00 C ATOM 386 O CYS A 26 26.591 29.592 28.801 1.00 0.00 O ATOM 387 CB CYS A 26 23.765 30.178 26.975 1.00 0.00 C ATOM 388 SG CYS A 26 22.832 31.573 27.649 1.00 0.00 S ATOM 0 H CYS A 26 25.977 28.351 26.882 1.00 0.00 H new ATOM 0 HA CYS A 26 25.541 31.215 26.330 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.389 29.977 25.972 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.540 29.300 27.581 1.00 0.00 H new ATOM 393 N ALA A 27 25.955 31.756 28.780 1.00 0.00 N ATOM 394 CA ALA A 27 26.533 32.105 30.082 1.00 0.00 C ATOM 395 C ALA A 27 25.840 33.314 30.745 1.00 0.00 C ATOM 396 O ALA A 27 25.236 34.157 30.072 1.00 0.00 O ATOM 397 CB ALA A 27 28.042 32.338 29.921 1.00 0.00 C ATOM 0 H ALA A 27 25.518 32.547 28.308 1.00 0.00 H new ATOM 0 HA ALA A 27 26.365 31.267 30.759 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.475 32.598 30.887 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.512 31.429 29.545 1.00 0.00 H new ATOM 0 HB3 ALA A 27 28.211 33.153 29.217 1.00 0.00 H new ATOM 403 N CYS A 28 25.913 33.385 32.077 1.00 0.00 N ATOM 404 CA CYS A 28 25.252 34.398 32.895 1.00 0.00 C ATOM 405 C CYS A 28 25.919 35.783 32.835 1.00 0.00 C ATOM 406 O CYS A 28 27.132 35.900 32.623 1.00 0.00 O ATOM 407 CB CYS A 28 25.112 33.891 34.333 1.00 0.00 C ATOM 408 SG CYS A 28 24.332 32.261 34.520 1.00 0.00 S ATOM 0 H CYS A 28 26.451 32.717 32.630 1.00 0.00 H new ATOM 0 HA CYS A 28 24.260 34.553 32.471 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.104 33.853 34.784 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.532 34.619 34.901 1.00 0.00 H new ATOM 413 N VAL A 29 25.108 36.824 33.055 1.00 0.00 N ATOM 414 CA VAL A 29 25.484 38.252 32.991 1.00 0.00 C ATOM 415 C VAL A 29 24.752 39.115 34.037 1.00 0.00 C ATOM 416 O VAL A 29 23.613 38.800 34.402 1.00 0.00 O ATOM 417 CB VAL A 29 25.261 38.855 31.583 1.00 0.00 C ATOM 418 CG1 VAL A 29 25.965 38.080 30.462 1.00 0.00 C ATOM 419 CG2 VAL A 29 23.778 38.991 31.224 1.00 0.00 C ATOM 0 H VAL A 29 24.125 36.694 33.294 1.00 0.00 H new ATOM 0 HA VAL A 29 26.550 38.272 33.220 1.00 0.00 H new ATOM 0 HB VAL A 29 25.710 39.846 31.651 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.763 38.561 29.505 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.040 38.072 30.645 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.593 37.056 30.439 1.00 0.00 H new ATOM 0 HG21 VAL A 29 23.683 39.419 30.226 1.00 0.00 H new ATOM 0 HG22 VAL A 29 23.307 38.008 31.243 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.287 39.643 31.947 1.00 0.00 H new ATOM 429 N PRO A 30 25.357 40.231 34.494 1.00 0.00 N ATOM 430 CA PRO A 30 24.688 41.226 35.335 1.00 0.00 C ATOM 431 C PRO A 30 23.638 42.048 34.566 1.00 0.00 C ATOM 432 O PRO A 30 23.661 42.154 33.332 1.00 0.00 O ATOM 433 CB PRO A 30 25.813 42.127 35.858 1.00 0.00 C ATOM 434 CG PRO A 30 26.821 42.102 34.711 1.00 0.00 C ATOM 435 CD PRO A 30 26.731 40.655 34.235 1.00 0.00 C ATOM 0 HA PRO A 30 24.131 40.742 36.137 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.460 43.137 36.065 1.00 0.00 H new ATOM 0 HB3 PRO A 30 26.242 41.743 36.783 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.558 42.807 33.922 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.826 42.359 35.046 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.970 40.578 33.174 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.441 40.024 34.769 1.00 0.00 H new ATOM 443 N TYR A 31 22.742 42.696 35.318 1.00 0.00 N ATOM 444 CA TYR A 31 21.711 43.615 34.815 1.00 0.00 C ATOM 445 C TYR A 31 22.286 44.923 34.239 1.00 0.00 C ATOM 446 O TYR A 31 21.712 45.415 33.242 1.00 0.00 O ATOM 447 CB TYR A 31 20.683 43.878 35.930 1.00 0.00 C ATOM 448 CG TYR A 31 20.018 42.638 36.511 1.00 0.00 C ATOM 449 CD1 TYR A 31 20.579 42.004 37.637 1.00 0.00 C ATOM 450 CD2 TYR A 31 18.824 42.135 35.956 1.00 0.00 C ATOM 451 CE1 TYR A 31 19.960 40.872 38.201 1.00 0.00 C ATOM 452 CE2 TYR A 31 18.184 41.019 36.541 1.00 0.00 C ATOM 453 CZ TYR A 31 18.752 40.384 37.667 1.00 0.00 C ATOM 454 OH TYR A 31 18.138 39.317 38.247 1.00 0.00 O ATOM 455 OXT TYR A 31 23.295 45.456 34.763 1.00 0.00 O1- ATOM 0 H TYR A 31 22.712 42.592 36.332 1.00 0.00 H new ATOM 0 HA TYR A 31 21.216 43.134 33.971 1.00 0.00 H new ATOM 0 HB2 TYR A 31 21.178 44.416 36.738 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.907 44.536 35.538 1.00 0.00 H new ATOM 0 HD1 TYR A 31 21.490 42.389 38.071 1.00 0.00 H new ATOM 0 HD2 TYR A 31 18.397 42.604 35.082 1.00 0.00 H new ATOM 0 HE1 TYR A 31 20.414 40.376 39.046 1.00 0.00 H new ATOM 0 HE2 TYR A 31 17.258 40.651 36.126 1.00 0.00 H new ATOM 0 HH TYR A 31 18.793 38.806 38.767 1.00 0.00 H new TER 465 TYR A 31