USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 238 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+ 159:sc= 0.647 (180deg=0.431) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 30:sc= -0.4 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 37.131 24.194 15.657 1.00 0.00 N ATOM 2 CA ALA A 1 35.945 24.446 16.492 1.00 0.00 C ATOM 3 C ALA A 1 34.789 25.015 15.659 1.00 0.00 C ATOM 4 O ALA A 1 34.499 26.214 15.714 1.00 0.00 O ATOM 5 CB ALA A 1 36.289 25.334 17.699 1.00 0.00 C ATOM 0 H1 ALA A 1 37.978 24.157 16.259 1.00 0.00 H new ATOM 0 H2 ALA A 1 37.020 23.287 15.160 1.00 0.00 H new ATOM 0 H3 ALA A 1 37.234 24.959 14.961 1.00 0.00 H new ATOM 0 HA ALA A 1 35.606 23.490 16.892 1.00 0.00 H new ATOM 0 HB1 ALA A 1 35.392 25.501 18.295 1.00 0.00 H new ATOM 0 HB2 ALA A 1 37.044 24.840 18.310 1.00 0.00 H new ATOM 0 HB3 ALA A 1 36.675 26.291 17.348 1.00 0.00 H new ATOM 13 N PHE A 2 34.139 24.168 14.856 1.00 0.00 N ATOM 14 CA PHE A 2 33.061 24.534 13.925 1.00 0.00 C ATOM 15 C PHE A 2 31.686 23.951 14.332 1.00 0.00 C ATOM 16 O PHE A 2 30.906 23.508 13.481 1.00 0.00 O ATOM 17 CB PHE A 2 33.502 24.184 12.493 1.00 0.00 C ATOM 18 CG PHE A 2 34.877 24.706 12.105 1.00 0.00 C ATOM 19 CD1 PHE A 2 35.985 23.836 12.075 1.00 0.00 C ATOM 20 CD2 PHE A 2 35.057 26.068 11.797 1.00 0.00 C ATOM 21 CE1 PHE A 2 37.257 24.321 11.719 1.00 0.00 C ATOM 22 CE2 PHE A 2 36.328 26.553 11.441 1.00 0.00 C ATOM 23 CZ PHE A 2 37.428 25.677 11.389 1.00 0.00 C ATOM 0 H PHE A 2 34.355 23.171 14.833 1.00 0.00 H new ATOM 0 HA PHE A 2 32.895 25.610 13.969 1.00 0.00 H new ATOM 0 HB2 PHE A 2 33.495 23.100 12.380 1.00 0.00 H new ATOM 0 HB3 PHE A 2 32.767 24.582 11.794 1.00 0.00 H new ATOM 0 HD1 PHE A 2 35.858 22.793 12.326 1.00 0.00 H new ATOM 0 HD2 PHE A 2 34.215 26.743 11.834 1.00 0.00 H new ATOM 0 HE1 PHE A 2 38.103 23.651 11.699 1.00 0.00 H new ATOM 0 HE2 PHE A 2 36.460 27.599 11.207 1.00 0.00 H new ATOM 0 HZ PHE A 2 38.400 26.045 11.097 1.00 0.00 H new ATOM 33 N CYS A 3 31.414 23.882 15.640 1.00 0.00 N ATOM 34 CA CYS A 3 30.148 23.431 16.230 1.00 0.00 C ATOM 35 C CYS A 3 28.932 24.294 15.833 1.00 0.00 C ATOM 36 O CYS A 3 29.026 25.513 15.671 1.00 0.00 O ATOM 37 CB CYS A 3 30.318 23.388 17.756 1.00 0.00 C ATOM 38 SG CYS A 3 30.885 24.944 18.498 1.00 0.00 S ATOM 0 H CYS A 3 32.099 24.150 16.347 1.00 0.00 H new ATOM 0 HA CYS A 3 29.929 22.439 15.835 1.00 0.00 H new ATOM 0 HB2 CYS A 3 29.365 23.112 18.207 1.00 0.00 H new ATOM 0 HB3 CYS A 3 31.029 22.601 18.007 1.00 0.00 H new ATOM 43 N ASN A 4 27.764 23.658 15.724 1.00 0.00 N ATOM 44 CA ASN A 4 26.485 24.276 15.360 1.00 0.00 C ATOM 45 C ASN A 4 25.756 24.796 16.613 1.00 0.00 C ATOM 46 O ASN A 4 24.776 24.215 17.085 1.00 0.00 O ATOM 47 CB ASN A 4 25.668 23.267 14.536 1.00 0.00 C ATOM 48 CG ASN A 4 26.450 22.689 13.374 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.683 21.493 13.310 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.919 23.495 12.448 1.00 0.00 N ATOM 0 H ASN A 4 27.679 22.656 15.894 1.00 0.00 H new ATOM 0 HA ASN A 4 26.642 25.155 14.735 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.339 22.456 15.186 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.771 23.756 14.157 1.00 0.00 H new ATOM 0 HD21 ASN A 4 27.475 23.120 11.680 1.00 0.00 H new ATOM 0 HD22 ASN A 4 26.727 24.495 12.498 1.00 0.00 H new ATOM 57 N LEU A 5 26.278 25.874 17.202 1.00 0.00 N ATOM 58 CA LEU A 5 25.831 26.379 18.501 1.00 0.00 C ATOM 59 C LEU A 5 24.388 26.920 18.482 1.00 0.00 C ATOM 60 O LEU A 5 23.670 26.725 19.458 1.00 0.00 O ATOM 61 CB LEU A 5 26.868 27.402 19.000 1.00 0.00 C ATOM 62 CG LEU A 5 26.587 28.011 20.389 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.487 26.955 21.496 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.733 28.957 20.747 1.00 0.00 C ATOM 0 H LEU A 5 27.029 26.425 16.787 1.00 0.00 H new ATOM 0 HA LEU A 5 25.779 25.553 19.210 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.845 26.919 19.025 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.931 28.212 18.274 1.00 0.00 H new ATOM 0 HG LEU A 5 25.628 28.525 20.327 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.288 27.445 22.449 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.676 26.264 21.267 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.426 26.405 21.560 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.549 29.396 21.727 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.670 28.401 20.768 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.798 29.749 20.001 1.00 0.00 H new ATOM 76 N ARG A 6 23.921 27.531 17.383 1.00 0.00 N ATOM 77 CA ARG A 6 22.524 27.999 17.240 1.00 0.00 C ATOM 78 C ARG A 6 21.525 26.840 17.170 1.00 0.00 C ATOM 79 O ARG A 6 20.492 26.901 17.844 1.00 0.00 O ATOM 80 CB ARG A 6 22.389 28.930 16.014 1.00 0.00 C ATOM 81 CG ARG A 6 22.440 30.434 16.338 1.00 0.00 C ATOM 82 CD ARG A 6 23.557 30.886 17.289 1.00 0.00 C ATOM 83 NE ARG A 6 24.909 30.560 16.801 1.00 0.00 N ATOM 84 CZ ARG A 6 26.041 30.935 17.367 1.00 0.00 C ATOM 85 NH1 ARG A 6 26.074 31.649 18.453 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.167 30.563 16.841 1.00 0.00 N ATOM 0 H ARG A 6 24.499 27.717 16.563 1.00 0.00 H new ATOM 0 HA ARG A 6 22.277 28.567 18.137 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.187 28.697 15.309 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.446 28.712 15.512 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.544 30.983 15.402 1.00 0.00 H new ATOM 0 HG3 ARG A 6 21.483 30.723 16.772 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.483 31.963 17.439 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.407 30.418 18.262 1.00 0.00 H new ATOM 0 HE ARG A 6 24.976 29.996 15.953 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.204 31.940 18.899 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.970 31.918 18.859 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.171 29.987 15.999 1.00 0.00 H new ATOM 0 HH22 ARG A 6 28.048 30.846 17.269 1.00 0.00 H new ATOM 100 N ARG A 7 21.858 25.776 16.431 1.00 0.00 N ATOM 101 CA ARG A 7 21.114 24.503 16.394 1.00 0.00 C ATOM 102 C ARG A 7 21.096 23.840 17.772 1.00 0.00 C ATOM 103 O ARG A 7 20.053 23.378 18.223 1.00 0.00 O ATOM 104 CB ARG A 7 21.762 23.575 15.350 1.00 0.00 C ATOM 105 CG ARG A 7 20.958 22.287 15.101 1.00 0.00 C ATOM 106 CD ARG A 7 21.766 21.281 14.269 1.00 0.00 C ATOM 107 NE ARG A 7 22.809 20.616 15.074 1.00 0.00 N ATOM 108 CZ ARG A 7 23.753 19.799 14.647 1.00 0.00 C ATOM 109 NH1 ARG A 7 23.915 19.494 13.395 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 24.566 19.237 15.486 1.00 0.00 N ATOM 0 H ARG A 7 22.677 25.772 15.822 1.00 0.00 H new ATOM 0 HA ARG A 7 20.079 24.699 16.113 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.870 24.116 14.410 1.00 0.00 H new ATOM 0 HB3 ARG A 7 22.766 23.310 15.682 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.683 21.837 16.055 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.030 22.529 14.583 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.094 20.530 13.853 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.229 21.795 13.427 1.00 0.00 H new ATOM 0 HE ARG A 7 22.799 20.810 16.075 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.296 19.892 12.689 1.00 0.00 H new ATOM 0 HH12 ARG A 7 24.661 18.856 13.118 1.00 0.00 H new ATOM 0 HH21 ARG A 7 24.479 19.425 16.485 1.00 0.00 H new ATOM 0 HH22 ARG A 7 25.293 18.607 15.147 1.00 0.00 H new ATOM 124 N CYS A 8 22.231 23.833 18.460 1.00 0.00 N ATOM 125 CA CYS A 8 22.362 23.249 19.791 1.00 0.00 C ATOM 126 C CYS A 8 21.512 24.012 20.822 1.00 0.00 C ATOM 127 O CYS A 8 20.711 23.407 21.527 1.00 0.00 O ATOM 128 CB CYS A 8 23.851 23.225 20.143 1.00 0.00 C ATOM 129 SG CYS A 8 24.293 22.443 21.712 1.00 0.00 S ATOM 0 H CYS A 8 23.098 24.238 18.106 1.00 0.00 H new ATOM 0 HA CYS A 8 21.979 22.229 19.805 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.383 22.710 19.343 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.215 24.252 20.159 1.00 0.00 H new ATOM 134 N GLU A 9 21.590 25.347 20.848 1.00 0.00 N ATOM 135 CA GLU A 9 20.795 26.201 21.737 1.00 0.00 C ATOM 136 C GLU A 9 19.277 26.016 21.563 1.00 0.00 C ATOM 137 O GLU A 9 18.570 25.936 22.571 1.00 0.00 O ATOM 138 CB GLU A 9 21.179 27.678 21.516 1.00 0.00 C ATOM 139 CG GLU A 9 22.465 28.097 22.253 1.00 0.00 C ATOM 140 CD GLU A 9 22.193 28.501 23.710 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.742 29.542 24.166 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.390 27.818 24.385 1.00 0.00 O1- ATOM 0 H GLU A 9 22.218 25.873 20.241 1.00 0.00 H new ATOM 0 HA GLU A 9 21.026 25.899 22.758 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.308 27.856 20.448 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.357 28.312 21.848 1.00 0.00 H new ATOM 0 HG2 GLU A 9 23.178 27.273 22.233 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.928 28.932 21.727 1.00 0.00 H new ATOM 149 N LEU A 10 18.763 25.912 20.327 1.00 0.00 N ATOM 150 CA LEU A 10 17.324 25.682 20.095 1.00 0.00 C ATOM 151 C LEU A 10 16.911 24.217 20.322 1.00 0.00 C ATOM 152 O LEU A 10 15.779 23.949 20.731 1.00 0.00 O ATOM 153 CB LEU A 10 16.901 26.231 18.716 1.00 0.00 C ATOM 154 CG LEU A 10 17.275 25.389 17.481 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.219 24.340 17.116 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.442 26.291 16.262 1.00 0.00 C ATOM 0 H LEU A 10 19.318 25.983 19.474 1.00 0.00 H new ATOM 0 HA LEU A 10 16.771 26.245 20.847 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.819 26.362 18.721 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.341 27.221 18.596 1.00 0.00 H new ATOM 0 HG LEU A 10 18.201 24.879 17.746 1.00 0.00 H new ATOM 0 HD11 LEU A 10 16.547 23.784 16.238 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.085 23.653 17.951 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.273 24.836 16.899 1.00 0.00 H new ATOM 0 HD21 LEU A 10 17.706 25.686 15.395 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.507 26.816 16.067 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.232 27.017 16.452 1.00 0.00 H new ATOM 168 N SER A 11 17.813 23.259 20.090 1.00 0.00 N ATOM 169 CA SER A 11 17.561 21.834 20.341 1.00 0.00 C ATOM 170 C SER A 11 17.487 21.548 21.847 1.00 0.00 C ATOM 171 O SER A 11 16.516 20.959 22.323 1.00 0.00 O ATOM 172 CB SER A 11 18.634 20.987 19.650 1.00 0.00 C ATOM 173 OG SER A 11 18.275 19.621 19.656 1.00 0.00 O ATOM 0 H SER A 11 18.744 23.450 19.721 1.00 0.00 H new ATOM 0 HA SER A 11 16.593 21.563 19.919 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.768 21.328 18.623 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.590 21.119 20.157 1.00 0.00 H new ATOM 0 HG SER A 11 18.972 19.098 19.209 1.00 0.00 H new ATOM 179 N CYS A 12 18.431 22.081 22.632 1.00 0.00 N ATOM 180 CA CYS A 12 18.415 21.993 24.093 1.00 0.00 C ATOM 181 C CYS A 12 17.227 22.744 24.702 1.00 0.00 C ATOM 182 O CYS A 12 16.711 22.311 25.731 1.00 0.00 O ATOM 183 CB CYS A 12 19.718 22.529 24.690 1.00 0.00 C ATOM 184 SG CYS A 12 21.227 21.695 24.139 1.00 0.00 S ATOM 0 H CYS A 12 19.235 22.590 22.265 1.00 0.00 H new ATOM 0 HA CYS A 12 18.313 20.936 24.340 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.800 23.589 24.448 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.658 22.454 25.776 1.00 0.00 H new ATOM 189 N ARG A 13 16.723 23.807 24.058 1.00 0.00 N ATOM 190 CA ARG A 13 15.479 24.465 24.485 1.00 0.00 C ATOM 191 C ARG A 13 14.254 23.558 24.352 1.00 0.00 C ATOM 192 O ARG A 13 13.383 23.614 25.220 1.00 0.00 O ATOM 193 CB ARG A 13 15.296 25.795 23.745 1.00 0.00 C ATOM 194 CG ARG A 13 14.261 26.671 24.476 1.00 0.00 C ATOM 195 CD ARG A 13 14.242 28.112 23.966 1.00 0.00 C ATOM 196 NE ARG A 13 15.550 28.770 24.135 1.00 0.00 N ATOM 197 CZ ARG A 13 15.880 29.964 23.686 1.00 0.00 C ATOM 198 NH1 ARG A 13 14.995 30.792 23.214 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 17.118 30.346 23.711 1.00 0.00 N ATOM 0 H ARG A 13 17.158 24.230 23.238 1.00 0.00 H new ATOM 0 HA ARG A 13 15.571 24.679 25.550 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.249 26.320 23.684 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.968 25.609 22.722 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.270 26.234 24.354 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.480 26.671 25.544 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.964 28.121 22.912 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.479 28.677 24.501 1.00 0.00 H new ATOM 0 HE ARG A 13 16.266 28.254 24.647 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.011 30.524 23.184 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.285 31.709 22.874 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.837 29.722 24.078 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.374 31.270 23.363 1.00 0.00 H new ATOM 213 N SER A 14 14.236 22.632 23.389 1.00 0.00 N ATOM 214 CA SER A 14 13.205 21.575 23.318 1.00 0.00 C ATOM 215 C SER A 14 13.320 20.551 24.472 1.00 0.00 C ATOM 216 O SER A 14 12.366 19.834 24.785 1.00 0.00 O ATOM 217 CB SER A 14 13.251 20.888 21.947 1.00 0.00 C ATOM 218 OG SER A 14 12.059 20.153 21.717 1.00 0.00 O ATOM 0 H SER A 14 14.926 22.588 22.639 1.00 0.00 H new ATOM 0 HA SER A 14 12.233 22.053 23.439 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.381 21.635 21.164 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.112 20.221 21.897 1.00 0.00 H new ATOM 0 HG SER A 14 12.105 19.723 20.838 1.00 0.00 H new ATOM 224 N LEU A 15 14.479 20.512 25.144 1.00 0.00 N ATOM 225 CA LEU A 15 14.745 19.785 26.397 1.00 0.00 C ATOM 226 C LEU A 15 14.638 20.674 27.662 1.00 0.00 C ATOM 227 O LEU A 15 14.856 20.187 28.773 1.00 0.00 O ATOM 228 CB LEU A 15 16.148 19.151 26.350 1.00 0.00 C ATOM 229 CG LEU A 15 16.573 18.451 25.050 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.993 17.928 25.229 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.673 17.269 24.689 1.00 0.00 C ATOM 0 H LEU A 15 15.302 21.014 24.811 1.00 0.00 H new ATOM 0 HA LEU A 15 13.973 19.019 26.473 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.877 19.933 26.563 1.00 0.00 H new ATOM 0 HB3 LEU A 15 16.215 18.424 27.159 1.00 0.00 H new ATOM 0 HG LEU A 15 16.499 19.182 24.245 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.314 17.427 24.316 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.664 18.761 25.441 1.00 0.00 H new ATOM 0 HD13 LEU A 15 18.019 17.222 26.059 1.00 0.00 H new ATOM 0 HD21 LEU A 15 16.023 16.815 23.762 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.705 16.530 25.489 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.649 17.618 24.558 1.00 0.00 H new ATOM 243 N GLY A 16 14.358 21.976 27.505 1.00 0.00 N ATOM 244 CA GLY A 16 14.251 22.980 28.572 1.00 0.00 C ATOM 245 C GLY A 16 15.561 23.615 29.077 1.00 0.00 C ATOM 246 O GLY A 16 15.510 24.340 30.071 1.00 0.00 O ATOM 0 H GLY A 16 14.192 22.377 26.582 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.602 23.781 28.218 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.751 22.517 29.422 1.00 0.00 H new ATOM 250 N LEU A 17 16.726 23.354 28.463 1.00 0.00 N ATOM 251 CA LEU A 17 18.043 23.834 28.937 1.00 0.00 C ATOM 252 C LEU A 17 18.802 24.673 27.891 1.00 0.00 C ATOM 253 O LEU A 17 18.400 24.768 26.731 1.00 0.00 O ATOM 254 CB LEU A 17 18.941 22.694 29.491 1.00 0.00 C ATOM 255 CG LEU A 17 18.385 21.267 29.585 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.516 20.294 29.923 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.350 21.076 30.699 1.00 0.00 C ATOM 0 H LEU A 17 16.785 22.796 27.611 1.00 0.00 H new ATOM 0 HA LEU A 17 17.809 24.499 29.769 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.837 22.654 28.871 1.00 0.00 H new ATOM 0 HB3 LEU A 17 19.259 22.987 30.492 1.00 0.00 H new ATOM 0 HG LEU A 17 17.919 21.082 28.617 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.117 19.282 29.989 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.276 20.335 29.143 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.961 20.572 30.878 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.005 20.042 30.701 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.805 21.309 31.662 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.504 21.741 30.527 1.00 0.00 H new ATOM 269 N LEU A 18 19.919 25.274 28.308 1.00 0.00 N ATOM 270 CA LEU A 18 20.890 25.928 27.414 1.00 0.00 C ATOM 271 C LEU A 18 21.723 24.876 26.666 1.00 0.00 C ATOM 272 O LEU A 18 21.862 23.746 27.137 1.00 0.00 O ATOM 273 CB LEU A 18 21.838 26.854 28.209 1.00 0.00 C ATOM 274 CG LEU A 18 21.322 28.246 28.613 1.00 0.00 C ATOM 275 CD1 LEU A 18 20.867 29.098 27.429 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.196 28.201 29.640 1.00 0.00 C ATOM 0 H LEU A 18 20.183 25.323 29.292 1.00 0.00 H new ATOM 0 HA LEU A 18 20.329 26.527 26.697 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.130 26.330 29.119 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.742 26.993 27.617 1.00 0.00 H new ATOM 0 HG LEU A 18 22.195 28.715 29.066 1.00 0.00 H new ATOM 0 HD11 LEU A 18 20.516 30.065 27.790 1.00 0.00 H new ATOM 0 HD12 LEU A 18 21.703 29.247 26.746 1.00 0.00 H new ATOM 0 HD13 LEU A 18 20.057 28.591 26.906 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.881 29.217 29.879 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.352 27.646 29.230 1.00 0.00 H new ATOM 0 HD23 LEU A 18 20.549 27.708 30.546 1.00 0.00 H new ATOM 288 N GLY A 19 22.319 25.267 25.537 1.00 0.00 N ATOM 289 CA GLY A 19 23.315 24.470 24.804 1.00 0.00 C ATOM 290 C GLY A 19 24.710 25.104 24.842 1.00 0.00 C ATOM 291 O GLY A 19 24.832 26.309 24.623 1.00 0.00 O ATOM 0 H GLY A 19 22.121 26.165 25.095 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.362 23.469 25.232 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.997 24.359 23.767 1.00 0.00 H new ATOM 295 N LYS A 20 25.764 24.314 25.096 1.00 0.00 N ATOM 296 CA LYS A 20 27.170 24.765 25.157 1.00 0.00 C ATOM 297 C LYS A 20 28.094 23.885 24.306 1.00 0.00 C ATOM 298 O LYS A 20 28.043 22.654 24.357 1.00 0.00 O ATOM 299 CB LYS A 20 27.611 24.947 26.624 1.00 0.00 C ATOM 300 CG LYS A 20 27.891 23.645 27.398 1.00 0.00 C ATOM 301 CD LYS A 20 29.390 23.297 27.441 1.00 0.00 C ATOM 302 CE LYS A 20 30.094 24.135 28.527 1.00 0.00 C ATOM 303 NZ LYS A 20 31.545 23.858 28.601 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.663 23.314 25.270 1.00 0.00 H new ATOM 0 HA LYS A 20 27.252 25.750 24.698 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.512 25.560 26.641 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.837 25.504 27.152 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.514 23.743 28.416 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.344 22.825 26.933 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.520 22.235 27.648 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.845 23.490 26.469 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.939 25.194 28.322 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.638 23.928 29.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.973 24.445 29.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.696 22.853 28.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.988 24.081 27.687 1.00 0.00 H new ATOM 317 N CYS A 21 28.917 24.523 23.477 1.00 0.00 N ATOM 318 CA CYS A 21 29.799 23.855 22.515 1.00 0.00 C ATOM 319 C CYS A 21 30.998 23.185 23.207 1.00 0.00 C ATOM 320 O CYS A 21 31.559 23.736 24.155 1.00 0.00 O ATOM 321 CB CYS A 21 30.225 24.885 21.466 1.00 0.00 C ATOM 322 SG CYS A 21 31.546 24.384 20.336 1.00 0.00 S ATOM 0 H CYS A 21 28.993 25.540 23.452 1.00 0.00 H new ATOM 0 HA CYS A 21 29.264 23.043 22.022 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.350 25.150 20.872 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.544 25.789 21.985 1.00 0.00 H new ATOM 327 N ILE A 22 31.419 22.017 22.716 1.00 0.00 N ATOM 328 CA ILE A 22 32.658 21.330 23.122 1.00 0.00 C ATOM 329 C ILE A 22 33.819 21.753 22.208 1.00 0.00 C ATOM 330 O ILE A 22 34.875 22.173 22.684 1.00 0.00 O ATOM 331 CB ILE A 22 32.431 19.800 23.125 1.00 0.00 C ATOM 332 CG1 ILE A 22 31.224 19.363 23.993 1.00 0.00 C ATOM 333 CG2 ILE A 22 33.698 19.052 23.557 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.270 19.805 25.465 1.00 0.00 C ATOM 0 H ILE A 22 30.897 21.505 22.005 1.00 0.00 H new ATOM 0 HA ILE A 22 32.929 21.620 24.137 1.00 0.00 H new ATOM 0 HB ILE A 22 32.193 19.531 22.096 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.313 19.757 23.542 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.151 18.276 23.961 1.00 0.00 H new ATOM 0 HG21 ILE A 22 33.507 17.979 23.549 1.00 0.00 H new ATOM 0 HG22 ILE A 22 34.509 19.281 22.866 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.979 19.363 24.563 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.379 19.447 25.980 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.157 19.389 25.942 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.307 20.893 25.517 1.00 0.00 H new ATOM 346 N GLY A 23 33.586 21.733 20.897 1.00 0.00 N ATOM 347 CA GLY A 23 34.476 22.266 19.859 1.00 0.00 C ATOM 348 C GLY A 23 33.874 22.013 18.478 1.00 0.00 C ATOM 349 O GLY A 23 33.648 22.936 17.698 1.00 0.00 O ATOM 0 H GLY A 23 32.734 21.327 20.509 1.00 0.00 H new ATOM 0 HA2 GLY A 23 34.626 23.335 20.010 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.456 21.794 19.930 1.00 0.00 H new ATOM 353 N GLU A 24 33.516 20.758 18.232 1.00 0.00 N ATOM 354 CA GLU A 24 32.707 20.306 17.092 1.00 0.00 C ATOM 355 C GLU A 24 31.385 19.710 17.606 1.00 0.00 C ATOM 356 O GLU A 24 30.311 20.021 17.089 1.00 0.00 O ATOM 357 CB GLU A 24 33.493 19.277 16.266 1.00 0.00 C ATOM 358 CG GLU A 24 34.878 19.749 15.784 1.00 0.00 C ATOM 359 CD GLU A 24 34.827 20.991 14.889 1.00 0.00 C ATOM 360 OE1 GLU A 24 33.850 21.156 14.123 1.00 0.00 O ATOM 361 OE2 GLU A 24 35.803 21.781 14.871 1.00 0.00 O1- ATOM 0 H GLU A 24 33.790 19.990 18.844 1.00 0.00 H new ATOM 0 HA GLU A 24 32.477 21.153 16.445 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.621 18.375 16.864 1.00 0.00 H new ATOM 0 HB3 GLU A 24 32.897 19.000 15.396 1.00 0.00 H new ATOM 0 HG2 GLU A 24 35.502 19.963 16.652 1.00 0.00 H new ATOM 0 HG3 GLU A 24 35.359 18.938 15.238 1.00 0.00 H new ATOM 368 N ALA A 25 31.456 18.927 18.687 1.00 0.00 N ATOM 369 CA ALA A 25 30.302 18.451 19.448 1.00 0.00 C ATOM 370 C ALA A 25 29.669 19.572 20.305 1.00 0.00 C ATOM 371 O ALA A 25 30.280 20.622 20.535 1.00 0.00 O ATOM 372 CB ALA A 25 30.773 17.261 20.295 1.00 0.00 C ATOM 0 H ALA A 25 32.344 18.599 19.066 1.00 0.00 H new ATOM 0 HA ALA A 25 29.508 18.133 18.772 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.937 16.877 20.879 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.150 16.475 19.640 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.567 17.585 20.968 1.00 0.00 H new ATOM 378 N CYS A 26 28.452 19.349 20.814 1.00 0.00 N ATOM 379 CA CYS A 26 27.732 20.286 21.691 1.00 0.00 C ATOM 380 C CYS A 26 26.799 19.554 22.677 1.00 0.00 C ATOM 381 O CYS A 26 26.239 18.501 22.349 1.00 0.00 O ATOM 382 CB CYS A 26 26.995 21.316 20.824 1.00 0.00 C ATOM 383 SG CYS A 26 26.300 22.734 21.716 1.00 0.00 S ATOM 0 H CYS A 26 27.927 18.495 20.625 1.00 0.00 H new ATOM 0 HA CYS A 26 28.449 20.816 22.318 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.685 21.688 20.067 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.187 20.809 20.297 1.00 0.00 H new ATOM 388 N LYS A 27 26.637 20.089 23.895 1.00 0.00 N ATOM 389 CA LYS A 27 25.912 19.452 25.011 1.00 0.00 C ATOM 390 C LYS A 27 24.952 20.413 25.711 1.00 0.00 C ATOM 391 O LYS A 27 25.219 21.610 25.804 1.00 0.00 O ATOM 392 CB LYS A 27 26.901 18.842 26.005 1.00 0.00 C ATOM 393 CG LYS A 27 27.509 17.540 25.454 1.00 0.00 C ATOM 394 CD LYS A 27 28.315 16.876 26.568 1.00 0.00 C ATOM 395 CE LYS A 27 28.923 15.529 26.161 1.00 0.00 C ATOM 396 NZ LYS A 27 27.934 14.426 26.162 1.00 0.00 N1+ ATOM 0 H LYS A 27 27.016 21.003 24.141 1.00 0.00 H new ATOM 0 HA LYS A 27 25.299 18.656 24.588 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.696 19.557 26.217 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.395 18.640 26.949 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.722 16.872 25.105 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.149 17.753 24.598 1.00 0.00 H new ATOM 0 HD2 LYS A 27 29.115 17.548 26.878 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.670 16.728 27.434 1.00 0.00 H new ATOM 0 HE2 LYS A 27 29.359 15.619 25.166 1.00 0.00 H new ATOM 0 HE3 LYS A 27 29.736 15.282 26.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.401 13.541 25.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 27.536 14.318 27.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 27.170 14.644 25.491 1.00 0.00 H new ATOM 410 N CYS A 28 23.840 19.885 26.215 1.00 0.00 N ATOM 411 CA CYS A 28 22.832 20.656 26.944 1.00 0.00 C ATOM 412 C CYS A 28 23.142 20.745 28.454 1.00 0.00 C ATOM 413 O CYS A 28 23.645 19.776 29.028 1.00 0.00 O ATOM 414 CB CYS A 28 21.452 20.055 26.664 1.00 0.00 C ATOM 415 SG CYS A 28 21.072 19.824 24.907 1.00 0.00 S ATOM 0 H CYS A 28 23.609 18.895 26.128 1.00 0.00 H new ATOM 0 HA CYS A 28 22.846 21.686 26.589 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.381 19.091 27.167 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.693 20.701 27.105 1.00 0.00 H new ATOM 420 N VAL A 29 22.840 21.881 29.103 1.00 0.00 N ATOM 421 CA VAL A 29 23.281 22.186 30.486 1.00 0.00 C ATOM 422 C VAL A 29 22.290 23.022 31.332 1.00 0.00 C ATOM 423 O VAL A 29 21.628 23.933 30.818 1.00 0.00 O ATOM 424 CB VAL A 29 24.655 22.892 30.493 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.800 21.948 30.115 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.697 24.119 29.573 1.00 0.00 C ATOM 0 H VAL A 29 22.279 22.623 28.685 1.00 0.00 H new ATOM 0 HA VAL A 29 23.340 21.206 30.958 1.00 0.00 H new ATOM 0 HB VAL A 29 24.793 23.223 31.522 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.743 22.494 30.135 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.842 21.124 30.827 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.631 21.553 29.113 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.686 24.574 29.619 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.485 23.813 28.548 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.949 24.843 29.897 1.00 0.00 H new ATOM 436 N PRO A 30 22.208 22.781 32.662 1.00 0.00 N ATOM 437 CA PRO A 30 21.312 23.477 33.596 1.00 0.00 C ATOM 438 C PRO A 30 21.867 24.815 34.118 1.00 0.00 C ATOM 439 O PRO A 30 21.927 25.094 35.318 1.00 0.00 O ATOM 440 CB PRO A 30 21.057 22.475 34.703 1.00 0.00 C ATOM 441 CG PRO A 30 22.400 21.773 34.831 1.00 0.00 C ATOM 442 CD PRO A 30 22.894 21.712 33.384 1.00 0.00 C ATOM 0 HA PRO A 30 20.392 23.782 33.098 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.765 22.964 35.633 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.259 21.779 34.444 1.00 0.00 H new ATOM 0 HG2 PRO A 30 23.087 22.329 35.469 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.296 20.778 35.265 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.975 21.845 33.338 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.673 20.741 32.940 1.00 0.00 H new ATOM 450 N TYR A 31 22.314 25.638 33.180 1.00 0.00 N ATOM 451 CA TYR A 31 22.685 27.048 33.391 1.00 0.00 C ATOM 452 C TYR A 31 21.458 27.932 33.649 1.00 0.00 C ATOM 453 O TYR A 31 21.623 28.995 34.293 1.00 0.00 O ATOM 454 CB TYR A 31 23.515 27.549 32.196 1.00 0.00 C ATOM 455 CG TYR A 31 24.884 26.921 31.962 1.00 0.00 C ATOM 456 CD1 TYR A 31 25.430 25.957 32.838 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.635 27.341 30.846 1.00 0.00 C ATOM 458 CE1 TYR A 31 26.692 25.391 32.576 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.909 26.793 30.594 1.00 0.00 C ATOM 460 CZ TYR A 31 27.434 25.806 31.452 1.00 0.00 C ATOM 461 OH TYR A 31 28.638 25.242 31.180 1.00 0.00 O ATOM 462 OXT TYR A 31 20.336 27.547 33.236 1.00 0.00 O1- ATOM 0 H TYR A 31 22.436 25.340 32.212 1.00 0.00 H new ATOM 0 HA TYR A 31 23.298 27.114 34.290 1.00 0.00 H new ATOM 0 HB2 TYR A 31 22.922 27.403 31.293 1.00 0.00 H new ATOM 0 HB3 TYR A 31 23.656 28.623 32.315 1.00 0.00 H new ATOM 0 HD1 TYR A 31 24.876 25.652 33.714 1.00 0.00 H new ATOM 0 HD2 TYR A 31 25.231 28.088 30.179 1.00 0.00 H new ATOM 0 HE1 TYR A 31 27.092 24.637 33.238 1.00 0.00 H new ATOM 0 HE2 TYR A 31 27.483 27.130 29.743 1.00 0.00 H new ATOM 0 HH TYR A 31 28.647 24.317 31.504 1.00 0.00 H new TER 472 TYR A 31