USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=5 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+ 132:sc= 0.011 (180deg=0) 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 -51:sc= 1.16 USER MOD Single : A 20 LYS NZ :NH3+ 168:sc= 0.588 (180deg=0.517) 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 34.884 26.775 14.404 1.00 0.00 N ATOM 2 CA ALA A 1 34.597 25.536 15.152 1.00 0.00 C ATOM 3 C ALA A 1 33.506 24.740 14.467 1.00 0.00 C ATOM 4 O ALA A 1 32.535 25.310 14.000 1.00 0.00 O ATOM 5 CB ALA A 1 34.233 25.806 16.611 1.00 0.00 C ATOM 0 H1 ALA A 1 34.905 27.580 15.062 1.00 0.00 H new ATOM 0 H2 ALA A 1 35.806 26.689 13.931 1.00 0.00 H new ATOM 0 H3 ALA A 1 34.143 26.930 13.691 1.00 0.00 H new ATOM 0 HA ALA A 1 35.514 24.947 15.157 1.00 0.00 H new ATOM 0 HB1 ALA A 1 34.031 24.862 17.116 1.00 0.00 H new ATOM 0 HB2 ALA A 1 35.062 26.312 17.105 1.00 0.00 H new ATOM 0 HB3 ALA A 1 33.345 26.437 16.654 1.00 0.00 H new ATOM 13 N PHE A 2 33.616 23.410 14.414 1.00 0.00 N ATOM 14 CA PHE A 2 32.647 22.500 13.770 1.00 0.00 C ATOM 15 C PHE A 2 31.405 22.184 14.618 1.00 0.00 C ATOM 16 O PHE A 2 30.508 21.464 14.177 1.00 0.00 O ATOM 17 CB PHE A 2 33.382 21.232 13.312 1.00 0.00 C ATOM 18 CG PHE A 2 34.643 21.497 12.508 1.00 0.00 C ATOM 19 CD1 PHE A 2 34.552 22.066 11.220 1.00 0.00 C ATOM 20 CD2 PHE A 2 35.907 21.220 13.053 1.00 0.00 C ATOM 21 CE1 PHE A 2 35.717 22.357 10.489 1.00 0.00 C ATOM 22 CE2 PHE A 2 37.075 21.514 12.320 1.00 0.00 C ATOM 23 CZ PHE A 2 36.980 22.077 11.039 1.00 0.00 C ATOM 0 H PHE A 2 34.405 22.915 14.830 1.00 0.00 H new ATOM 0 HA PHE A 2 32.237 23.021 12.905 1.00 0.00 H new ATOM 0 HB2 PHE A 2 33.642 20.640 14.189 1.00 0.00 H new ATOM 0 HB3 PHE A 2 32.702 20.629 12.711 1.00 0.00 H new ATOM 0 HD1 PHE A 2 33.583 22.279 10.794 1.00 0.00 H new ATOM 0 HD2 PHE A 2 35.985 20.780 14.036 1.00 0.00 H new ATOM 0 HE1 PHE A 2 35.642 22.796 9.505 1.00 0.00 H new ATOM 0 HE2 PHE A 2 38.045 21.305 12.746 1.00 0.00 H new ATOM 0 HZ PHE A 2 37.876 22.295 10.476 1.00 0.00 H new ATOM 33 N CYS A 3 31.317 22.760 15.815 1.00 0.00 N ATOM 34 CA CYS A 3 30.117 22.805 16.669 1.00 0.00 C ATOM 35 C CYS A 3 29.212 23.954 16.210 1.00 0.00 C ATOM 36 O CYS A 3 29.694 24.985 15.744 1.00 0.00 O ATOM 37 CB CYS A 3 30.553 22.963 18.134 1.00 0.00 C ATOM 38 SG CYS A 3 31.422 24.508 18.518 1.00 0.00 S ATOM 0 H CYS A 3 32.114 23.232 16.242 1.00 0.00 H new ATOM 0 HA CYS A 3 29.546 21.880 16.585 1.00 0.00 H new ATOM 0 HB2 CYS A 3 29.670 22.894 18.769 1.00 0.00 H new ATOM 0 HB3 CYS A 3 31.200 22.126 18.396 1.00 0.00 H new ATOM 43 N ASN A 4 27.898 23.808 16.361 1.00 0.00 N ATOM 44 CA ASN A 4 26.906 24.805 15.905 1.00 0.00 C ATOM 45 C ASN A 4 26.110 25.349 17.108 1.00 0.00 C ATOM 46 O ASN A 4 25.158 24.716 17.553 1.00 0.00 O ATOM 47 CB ASN A 4 26.056 24.160 14.785 1.00 0.00 C ATOM 48 CG ASN A 4 26.914 23.764 13.591 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.468 24.599 12.880 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.049 22.486 13.333 1.00 0.00 N ATOM 0 H ASN A 4 27.478 22.991 16.806 1.00 0.00 H new ATOM 0 HA ASN A 4 27.377 25.686 15.470 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.546 23.280 15.175 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.284 24.860 14.464 1.00 0.00 H new ATOM 0 HD21 ASN A 4 27.615 22.183 12.540 1.00 0.00 H new ATOM 0 HD22 ASN A 4 26.588 21.795 13.925 1.00 0.00 H new ATOM 57 N LEU A 5 26.531 26.484 17.666 1.00 0.00 N ATOM 58 CA LEU A 5 26.024 26.985 18.944 1.00 0.00 C ATOM 59 C LEU A 5 24.526 27.356 18.948 1.00 0.00 C ATOM 60 O LEU A 5 23.807 26.899 19.838 1.00 0.00 O ATOM 61 CB LEU A 5 26.886 28.169 19.421 1.00 0.00 C ATOM 62 CG LEU A 5 26.526 28.706 20.821 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.779 27.660 21.900 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.388 29.924 21.139 1.00 0.00 C ATOM 0 H LEU A 5 27.237 27.085 17.242 1.00 0.00 H new ATOM 0 HA LEU A 5 26.105 26.153 19.644 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.932 27.862 19.423 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.794 28.982 18.700 1.00 0.00 H new ATOM 0 HG LEU A 5 25.467 28.965 20.812 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.515 28.071 22.874 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.170 26.778 21.701 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.833 27.382 21.897 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.132 30.302 22.129 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.440 29.640 21.120 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.208 30.701 20.396 1.00 0.00 H new ATOM 76 N ARG A 6 24.040 28.126 17.965 1.00 0.00 N ATOM 77 CA ARG A 6 22.608 28.454 17.861 1.00 0.00 C ATOM 78 C ARG A 6 21.750 27.187 17.677 1.00 0.00 C ATOM 79 O ARG A 6 20.722 27.031 18.342 1.00 0.00 O ATOM 80 CB ARG A 6 22.342 29.434 16.707 1.00 0.00 C ATOM 81 CG ARG A 6 22.898 30.846 16.936 1.00 0.00 C ATOM 82 CD ARG A 6 22.611 31.750 15.721 1.00 0.00 C ATOM 83 NE ARG A 6 23.508 31.466 14.586 1.00 0.00 N ATOM 84 CZ ARG A 6 24.697 31.994 14.359 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.262 32.872 15.131 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.370 31.630 13.312 1.00 0.00 N ATOM 0 H ARG A 6 24.616 28.535 17.229 1.00 0.00 H new ATOM 0 HA ARG A 6 22.324 28.932 18.799 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.778 29.028 15.794 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.266 29.502 16.544 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.449 31.278 17.831 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.973 30.795 17.111 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.576 31.614 15.406 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.720 32.794 16.014 1.00 0.00 H new ATOM 0 HE ARG A 6 23.174 30.788 13.901 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.784 33.194 15.972 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.184 33.239 14.896 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.980 30.940 12.670 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.289 32.034 13.131 1.00 0.00 H new ATOM 100 N ARG A 7 22.219 26.251 16.845 1.00 0.00 N ATOM 101 CA ARG A 7 21.576 24.950 16.619 1.00 0.00 C ATOM 102 C ARG A 7 21.565 24.084 17.892 1.00 0.00 C ATOM 103 O ARG A 7 20.571 23.423 18.179 1.00 0.00 O ATOM 104 CB ARG A 7 22.286 24.244 15.455 1.00 0.00 C ATOM 105 CG ARG A 7 21.362 23.238 14.749 1.00 0.00 C ATOM 106 CD ARG A 7 22.112 22.447 13.671 1.00 0.00 C ATOM 107 NE ARG A 7 22.698 23.312 12.630 1.00 0.00 N ATOM 108 CZ ARG A 7 23.673 22.980 11.804 1.00 0.00 C ATOM 109 NH1 ARG A 7 24.318 21.853 11.877 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 24.068 23.782 10.867 1.00 0.00 N ATOM 0 H ARG A 7 23.071 26.378 16.299 1.00 0.00 H new ATOM 0 HA ARG A 7 20.530 25.110 16.358 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.632 24.987 14.736 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.169 23.726 15.828 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.944 22.549 15.483 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.524 23.768 14.296 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.904 21.864 14.140 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.428 21.738 13.205 1.00 0.00 H new ATOM 0 HE ARG A 7 22.315 24.253 12.540 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.078 21.174 12.599 1.00 0.00 H new ATOM 0 HH12 ARG A 7 25.064 21.648 11.212 1.00 0.00 H new ATOM 0 HH21 ARG A 7 23.624 24.693 10.755 1.00 0.00 H new ATOM 0 HH22 ARG A 7 24.824 23.502 10.241 1.00 0.00 H new ATOM 124 N CYS A 8 22.628 24.151 18.688 1.00 0.00 N ATOM 125 CA CYS A 8 22.744 23.502 19.990 1.00 0.00 C ATOM 126 C CYS A 8 21.781 24.125 21.023 1.00 0.00 C ATOM 127 O CYS A 8 21.060 23.403 21.705 1.00 0.00 O ATOM 128 CB CYS A 8 24.219 23.573 20.415 1.00 0.00 C ATOM 129 SG CYS A 8 24.652 22.892 22.041 1.00 0.00 S ATOM 0 H CYS A 8 23.463 24.678 18.434 1.00 0.00 H new ATOM 0 HA CYS A 8 22.444 22.456 19.927 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.812 23.053 19.663 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.526 24.619 20.395 1.00 0.00 H new ATOM 134 N GLU A 9 21.678 25.456 21.085 1.00 0.00 N ATOM 135 CA GLU A 9 20.719 26.151 21.949 1.00 0.00 C ATOM 136 C GLU A 9 19.257 25.761 21.665 1.00 0.00 C ATOM 137 O GLU A 9 18.530 25.442 22.612 1.00 0.00 O ATOM 138 CB GLU A 9 20.895 27.672 21.810 1.00 0.00 C ATOM 139 CG GLU A 9 22.131 28.207 22.548 1.00 0.00 C ATOM 140 CD GLU A 9 22.311 29.722 22.385 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.446 30.227 22.487 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.309 30.458 22.202 1.00 0.00 O1- ATOM 0 H GLU A 9 22.261 26.085 20.534 1.00 0.00 H new ATOM 0 HA GLU A 9 20.933 25.841 22.972 1.00 0.00 H new ATOM 0 HB2 GLU A 9 20.972 27.927 20.753 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.006 28.171 22.195 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.048 27.968 23.608 1.00 0.00 H new ATOM 0 HG3 GLU A 9 23.020 27.698 22.175 1.00 0.00 H new ATOM 149 N LEU A 10 18.832 25.713 20.393 1.00 0.00 N ATOM 150 CA LEU A 10 17.466 25.294 20.016 1.00 0.00 C ATOM 151 C LEU A 10 17.256 23.767 20.088 1.00 0.00 C ATOM 152 O LEU A 10 16.148 23.301 20.351 1.00 0.00 O ATOM 153 CB LEU A 10 17.060 25.928 18.671 1.00 0.00 C ATOM 154 CG LEU A 10 17.815 25.456 17.415 1.00 0.00 C ATOM 155 CD1 LEU A 10 17.169 24.237 16.751 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.865 26.576 16.374 1.00 0.00 C ATOM 0 H LEU A 10 19.420 25.962 19.597 1.00 0.00 H new ATOM 0 HA LEU A 10 16.776 25.681 20.766 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.997 25.741 18.517 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.185 27.008 18.755 1.00 0.00 H new ATOM 0 HG LEU A 10 18.814 25.181 17.754 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.747 23.953 15.872 1.00 0.00 H new ATOM 0 HD12 LEU A 10 17.149 23.406 17.456 1.00 0.00 H new ATOM 0 HD13 LEU A 10 16.150 24.483 16.451 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.402 26.229 15.491 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.850 26.858 16.094 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.379 27.441 16.794 1.00 0.00 H new ATOM 168 N SER A 11 18.318 22.970 19.942 1.00 0.00 N ATOM 169 CA SER A 11 18.291 21.529 20.219 1.00 0.00 C ATOM 170 C SER A 11 17.990 21.277 21.704 1.00 0.00 C ATOM 171 O SER A 11 17.053 20.558 22.046 1.00 0.00 O ATOM 172 CB SER A 11 19.629 20.912 19.795 1.00 0.00 C ATOM 173 OG SER A 11 19.716 19.537 20.109 1.00 0.00 O ATOM 0 H SER A 11 19.227 23.308 19.626 1.00 0.00 H new ATOM 0 HA SER A 11 17.496 21.054 19.645 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.762 21.045 18.721 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.443 21.445 20.286 1.00 0.00 H new ATOM 0 HG SER A 11 20.585 19.189 19.818 1.00 0.00 H new ATOM 179 N CYS A 12 18.700 21.956 22.606 1.00 0.00 N ATOM 180 CA CYS A 12 18.534 21.834 24.056 1.00 0.00 C ATOM 181 C CYS A 12 17.242 22.493 24.572 1.00 0.00 C ATOM 182 O CYS A 12 16.667 22.028 25.562 1.00 0.00 O ATOM 183 CB CYS A 12 19.777 22.424 24.727 1.00 0.00 C ATOM 184 SG CYS A 12 21.326 21.601 24.269 1.00 0.00 S ATOM 0 H CYS A 12 19.425 22.623 22.342 1.00 0.00 H new ATOM 0 HA CYS A 12 18.433 20.779 24.311 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.849 23.481 24.469 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.654 22.368 25.809 1.00 0.00 H new ATOM 189 N ARG A 13 16.709 23.506 23.869 1.00 0.00 N ATOM 190 CA ARG A 13 15.397 24.111 24.154 1.00 0.00 C ATOM 191 C ARG A 13 14.261 23.087 24.093 1.00 0.00 C ATOM 192 O ARG A 13 13.297 23.202 24.850 1.00 0.00 O ATOM 193 CB ARG A 13 15.169 25.258 23.159 1.00 0.00 C ATOM 194 CG ARG A 13 13.963 26.143 23.498 1.00 0.00 C ATOM 195 CD ARG A 13 14.009 27.454 22.704 1.00 0.00 C ATOM 196 NE ARG A 13 14.048 27.219 21.251 1.00 0.00 N ATOM 197 CZ ARG A 13 14.137 28.123 20.294 1.00 0.00 C ATOM 198 NH1 ARG A 13 14.259 29.393 20.536 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.098 27.712 19.062 1.00 0.00 N ATOM 0 H ARG A 13 17.185 23.934 23.075 1.00 0.00 H new ATOM 0 HA ARG A 13 15.397 24.496 25.174 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.064 25.879 23.123 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.031 24.839 22.162 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.040 25.609 23.273 1.00 0.00 H new ATOM 0 HG3 ARG A 13 13.954 26.360 24.566 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.135 28.057 22.950 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.887 28.027 23.002 1.00 0.00 H new ATOM 0 HE ARG A 13 14.001 26.246 20.950 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.289 29.728 21.499 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.324 30.055 19.763 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.001 26.717 18.859 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.164 28.384 18.298 1.00 0.00 H new ATOM 213 N SER A 14 14.416 22.028 23.291 1.00 0.00 N ATOM 214 CA SER A 14 13.433 20.931 23.244 1.00 0.00 C ATOM 215 C SER A 14 13.331 20.150 24.566 1.00 0.00 C ATOM 216 O SER A 14 12.265 19.615 24.882 1.00 0.00 O ATOM 217 CB SER A 14 13.736 19.970 22.093 1.00 0.00 C ATOM 218 OG SER A 14 14.879 19.181 22.365 1.00 0.00 O ATOM 0 H SER A 14 15.211 21.904 22.664 1.00 0.00 H new ATOM 0 HA SER A 14 12.466 21.405 23.076 1.00 0.00 H new ATOM 0 HB2 SER A 14 12.877 19.321 21.923 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.894 20.537 21.176 1.00 0.00 H new ATOM 0 HG SER A 14 15.622 19.762 22.630 1.00 0.00 H new ATOM 224 N LEU A 15 14.417 20.123 25.350 1.00 0.00 N ATOM 225 CA LEU A 15 14.506 19.538 26.693 1.00 0.00 C ATOM 226 C LEU A 15 14.185 20.553 27.810 1.00 0.00 C ATOM 227 O LEU A 15 13.894 20.148 28.936 1.00 0.00 O ATOM 228 CB LEU A 15 15.929 18.977 26.905 1.00 0.00 C ATOM 229 CG LEU A 15 16.473 18.040 25.809 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.906 17.634 26.153 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.625 16.774 25.666 1.00 0.00 C ATOM 0 H LEU A 15 15.302 20.530 25.048 1.00 0.00 H new ATOM 0 HA LEU A 15 13.760 18.746 26.755 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.615 19.818 27.005 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.945 18.438 27.852 1.00 0.00 H new ATOM 0 HG LEU A 15 16.439 18.583 24.865 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.292 16.971 25.379 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.532 18.524 26.214 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.917 17.117 27.112 1.00 0.00 H new ATOM 0 HD21 LEU A 15 16.044 16.142 24.883 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.623 16.229 26.610 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.603 17.048 25.403 1.00 0.00 H new ATOM 243 N GLY A 16 14.247 21.856 27.513 1.00 0.00 N ATOM 244 CA GLY A 16 14.021 22.953 28.461 1.00 0.00 C ATOM 245 C GLY A 16 15.286 23.567 29.083 1.00 0.00 C ATOM 246 O GLY A 16 15.201 24.133 30.175 1.00 0.00 O ATOM 0 H GLY A 16 14.464 22.187 26.573 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.469 23.742 27.950 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.383 22.588 29.266 1.00 0.00 H new ATOM 250 N LEU A 17 16.456 23.432 28.440 1.00 0.00 N ATOM 251 CA LEU A 17 17.743 23.966 28.913 1.00 0.00 C ATOM 252 C LEU A 17 18.568 24.626 27.782 1.00 0.00 C ATOM 253 O LEU A 17 18.260 24.486 26.596 1.00 0.00 O ATOM 254 CB LEU A 17 18.527 22.893 29.710 1.00 0.00 C ATOM 255 CG LEU A 17 18.438 21.425 29.244 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.692 20.671 29.673 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.275 20.653 29.878 1.00 0.00 C ATOM 0 H LEU A 17 16.535 22.935 27.553 1.00 0.00 H new ATOM 0 HA LEU A 17 17.531 24.778 29.608 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.579 23.179 29.707 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.188 22.934 30.745 1.00 0.00 H new ATOM 0 HG LEU A 17 18.306 21.475 28.163 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.625 19.635 29.342 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.569 21.139 29.225 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.780 20.700 30.759 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.273 19.629 29.506 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.391 20.645 30.962 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.333 21.136 29.618 1.00 0.00 H new ATOM 269 N LEU A 18 19.602 25.391 28.146 1.00 0.00 N ATOM 270 CA LEU A 18 20.574 26.002 27.231 1.00 0.00 C ATOM 271 C LEU A 18 21.522 24.967 26.608 1.00 0.00 C ATOM 272 O LEU A 18 21.614 23.833 27.075 1.00 0.00 O ATOM 273 CB LEU A 18 21.371 27.096 27.983 1.00 0.00 C ATOM 274 CG LEU A 18 20.710 28.487 27.981 1.00 0.00 C ATOM 275 CD1 LEU A 18 21.567 29.462 28.787 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.587 29.054 26.566 1.00 0.00 C ATOM 0 H LEU A 18 19.793 25.611 29.124 1.00 0.00 H new ATOM 0 HA LEU A 18 20.022 26.452 26.406 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.514 26.778 29.016 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.361 27.178 27.535 1.00 0.00 H new ATOM 0 HG LEU A 18 19.716 28.372 28.414 1.00 0.00 H new ATOM 0 HD11 LEU A 18 21.098 30.446 28.785 1.00 0.00 H new ATOM 0 HD12 LEU A 18 21.657 29.105 29.813 1.00 0.00 H new ATOM 0 HD13 LEU A 18 22.558 29.531 28.339 1.00 0.00 H new ATOM 0 HD21 LEU A 18 20.116 30.036 26.607 1.00 0.00 H new ATOM 0 HD22 LEU A 18 21.579 29.146 26.123 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.978 28.385 25.958 1.00 0.00 H new ATOM 288 N GLY A 19 22.246 25.384 25.566 1.00 0.00 N ATOM 289 CA GLY A 19 23.292 24.602 24.900 1.00 0.00 C ATOM 290 C GLY A 19 24.580 25.402 24.691 1.00 0.00 C ATOM 291 O GLY A 19 24.529 26.619 24.476 1.00 0.00 O ATOM 0 H GLY A 19 22.116 26.306 25.149 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.512 23.715 25.494 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.923 24.256 23.935 1.00 0.00 H new ATOM 295 N LYS A 20 25.731 24.722 24.768 1.00 0.00 N ATOM 296 CA LYS A 20 27.070 25.289 24.597 1.00 0.00 C ATOM 297 C LYS A 20 28.000 24.306 23.852 1.00 0.00 C ATOM 298 O LYS A 20 27.757 23.101 23.839 1.00 0.00 O ATOM 299 CB LYS A 20 27.540 25.821 25.967 1.00 0.00 C ATOM 300 CG LYS A 20 28.267 24.809 26.860 1.00 0.00 C ATOM 301 CD LYS A 20 29.767 25.020 26.667 1.00 0.00 C ATOM 302 CE LYS A 20 30.593 23.866 27.216 1.00 0.00 C ATOM 303 NZ LYS A 20 32.030 24.155 27.018 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.753 23.720 24.959 1.00 0.00 H new ATOM 0 HA LYS A 20 27.080 26.153 23.932 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.202 26.670 25.798 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.671 26.196 26.508 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.991 24.952 27.905 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.986 23.790 26.593 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.980 25.142 25.605 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.067 25.944 27.160 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.382 23.724 28.276 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.324 22.938 26.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.599 23.478 27.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.266 24.069 26.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.237 25.122 27.341 1.00 0.00 H new ATOM 317 N CYS A 21 29.031 24.815 23.179 1.00 0.00 N ATOM 318 CA CYS A 21 29.977 24.036 22.370 1.00 0.00 C ATOM 319 C CYS A 21 30.977 23.214 23.211 1.00 0.00 C ATOM 320 O CYS A 21 31.471 23.670 24.243 1.00 0.00 O ATOM 321 CB CYS A 21 30.730 25.011 21.452 1.00 0.00 C ATOM 322 SG CYS A 21 32.063 24.305 20.439 1.00 0.00 S ATOM 0 H CYS A 21 29.241 25.813 23.180 1.00 0.00 H new ATOM 0 HA CYS A 21 29.407 23.306 21.795 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.006 25.480 20.785 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.154 25.803 22.070 1.00 0.00 H new ATOM 327 N ILE A 22 31.335 22.025 22.722 1.00 0.00 N ATOM 328 CA ILE A 22 32.424 21.182 23.229 1.00 0.00 C ATOM 329 C ILE A 22 33.259 20.652 22.051 1.00 0.00 C ATOM 330 O ILE A 22 33.019 19.574 21.510 1.00 0.00 O ATOM 331 CB ILE A 22 31.887 20.112 24.213 1.00 0.00 C ATOM 332 CG1 ILE A 22 33.039 19.209 24.704 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.718 19.270 23.664 1.00 0.00 C ATOM 334 CD1 ILE A 22 32.759 18.576 26.071 1.00 0.00 C ATOM 0 H ILE A 22 30.854 21.604 21.927 1.00 0.00 H new ATOM 0 HA ILE A 22 33.117 21.767 23.834 1.00 0.00 H new ATOM 0 HB ILE A 22 31.469 20.663 25.055 1.00 0.00 H new ATOM 0 HG12 ILE A 22 33.212 18.420 23.972 1.00 0.00 H new ATOM 0 HG13 ILE A 22 33.955 19.797 24.762 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.405 18.547 24.417 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.881 19.925 23.420 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.040 18.742 22.766 1.00 0.00 H new ATOM 0 HD11 ILE A 22 33.604 17.953 26.363 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.614 19.361 26.813 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.860 17.963 26.011 1.00 0.00 H new ATOM 346 N GLY A 23 34.228 21.465 21.613 1.00 0.00 N ATOM 347 CA GLY A 23 35.218 21.177 20.566 1.00 0.00 C ATOM 348 C GLY A 23 34.645 21.047 19.154 1.00 0.00 C ATOM 349 O GLY A 23 34.881 21.892 18.297 1.00 0.00 O ATOM 0 H GLY A 23 34.350 22.399 22.004 1.00 0.00 H new ATOM 0 HA2 GLY A 23 35.967 21.969 20.567 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.734 20.251 20.819 1.00 0.00 H new ATOM 353 N GLU A 24 33.887 19.981 18.915 1.00 0.00 N ATOM 354 CA GLU A 24 33.277 19.633 17.620 1.00 0.00 C ATOM 355 C GLU A 24 31.792 19.236 17.725 1.00 0.00 C ATOM 356 O GLU A 24 31.178 18.900 16.709 1.00 0.00 O ATOM 357 CB GLU A 24 34.141 18.581 16.888 1.00 0.00 C ATOM 358 CG GLU A 24 34.073 17.160 17.478 1.00 0.00 C ATOM 359 CD GLU A 24 35.130 16.225 16.863 1.00 0.00 C ATOM 360 OE1 GLU A 24 36.348 16.535 16.933 1.00 0.00 O ATOM 361 OE2 GLU A 24 34.761 15.161 16.300 1.00 0.00 O1- ATOM 0 H GLU A 24 33.667 19.303 19.644 1.00 0.00 H new ATOM 0 HA GLU A 24 33.265 20.537 17.010 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.830 18.540 15.844 1.00 0.00 H new ATOM 0 HB3 GLU A 24 35.179 18.914 16.899 1.00 0.00 H new ATOM 0 HG2 GLU A 24 34.217 17.209 18.557 1.00 0.00 H new ATOM 0 HG3 GLU A 24 33.080 16.745 17.308 1.00 0.00 H new ATOM 368 N ALA A 25 31.193 19.297 18.923 1.00 0.00 N ATOM 369 CA ALA A 25 29.809 18.897 19.196 1.00 0.00 C ATOM 370 C ALA A 25 29.112 19.805 20.237 1.00 0.00 C ATOM 371 O ALA A 25 29.710 20.738 20.778 1.00 0.00 O ATOM 372 CB ALA A 25 29.825 17.425 19.635 1.00 0.00 C ATOM 0 H ALA A 25 31.676 19.638 19.754 1.00 0.00 H new ATOM 0 HA ALA A 25 29.217 19.013 18.288 1.00 0.00 H new ATOM 0 HB1 ALA A 25 28.807 17.097 19.846 1.00 0.00 H new ATOM 0 HB2 ALA A 25 30.246 16.812 18.838 1.00 0.00 H new ATOM 0 HB3 ALA A 25 30.433 17.320 20.533 1.00 0.00 H new ATOM 378 N CYS A 26 27.833 19.530 20.500 1.00 0.00 N ATOM 379 CA CYS A 26 26.977 20.203 21.481 1.00 0.00 C ATOM 380 C CYS A 26 27.015 19.556 22.885 1.00 0.00 C ATOM 381 O CYS A 26 27.245 18.349 23.041 1.00 0.00 O ATOM 382 CB CYS A 26 25.552 20.214 20.897 1.00 0.00 C ATOM 383 SG CYS A 26 24.215 20.913 21.904 1.00 0.00 S ATOM 0 H CYS A 26 27.337 18.788 20.005 1.00 0.00 H new ATOM 0 HA CYS A 26 27.345 21.216 21.645 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.582 20.764 19.957 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.284 19.185 20.656 1.00 0.00 H new ATOM 388 N LYS A 27 26.738 20.377 23.907 1.00 0.00 N ATOM 389 CA LYS A 27 26.485 20.011 25.309 1.00 0.00 C ATOM 390 C LYS A 27 25.361 20.886 25.872 1.00 0.00 C ATOM 391 O LYS A 27 25.522 22.105 25.956 1.00 0.00 O ATOM 392 CB LYS A 27 27.788 20.155 26.105 1.00 0.00 C ATOM 393 CG LYS A 27 27.565 19.939 27.608 1.00 0.00 C ATOM 394 CD LYS A 27 28.909 19.755 28.311 1.00 0.00 C ATOM 395 CE LYS A 27 28.742 19.944 29.823 1.00 0.00 C ATOM 396 NZ LYS A 27 30.044 19.993 30.522 1.00 0.00 N1+ ATOM 0 H LYS A 27 26.681 21.386 23.767 1.00 0.00 H new ATOM 0 HA LYS A 27 26.158 18.974 25.385 1.00 0.00 H new ATOM 0 HB2 LYS A 27 28.519 19.434 25.739 1.00 0.00 H new ATOM 0 HB3 LYS A 27 28.208 21.147 25.939 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.036 20.792 28.033 1.00 0.00 H new ATOM 0 HG3 LYS A 27 26.937 19.063 27.769 1.00 0.00 H new ATOM 0 HD2 LYS A 27 29.304 18.761 28.102 1.00 0.00 H new ATOM 0 HD3 LYS A 27 29.632 20.473 27.924 1.00 0.00 H new ATOM 0 HE2 LYS A 27 28.193 20.866 30.015 1.00 0.00 H new ATOM 0 HE3 LYS A 27 28.144 19.127 30.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 29.886 20.122 31.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 30.558 19.103 30.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 30.605 20.788 30.156 1.00 0.00 H new ATOM 410 N CYS A 28 24.239 20.294 26.281 1.00 0.00 N ATOM 411 CA CYS A 28 23.201 21.036 27.007 1.00 0.00 C ATOM 412 C CYS A 28 23.631 21.336 28.455 1.00 0.00 C ATOM 413 O CYS A 28 24.353 20.535 29.062 1.00 0.00 O ATOM 414 CB CYS A 28 21.840 20.335 26.937 1.00 0.00 C ATOM 415 SG CYS A 28 21.291 19.843 25.286 1.00 0.00 S ATOM 0 H CYS A 28 24.024 19.309 26.125 1.00 0.00 H new ATOM 0 HA CYS A 28 23.078 21.997 26.507 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.878 19.446 27.566 1.00 0.00 H new ATOM 0 HB3 CYS A 28 21.089 20.998 27.366 1.00 0.00 H new ATOM 420 N VAL A 29 23.195 22.469 29.016 1.00 0.00 N ATOM 421 CA VAL A 29 23.685 23.011 30.299 1.00 0.00 C ATOM 422 C VAL A 29 22.569 23.624 31.161 1.00 0.00 C ATOM 423 O VAL A 29 21.673 24.287 30.631 1.00 0.00 O ATOM 424 CB VAL A 29 24.828 24.029 30.085 1.00 0.00 C ATOM 425 CG1 VAL A 29 26.126 23.327 29.681 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.507 25.110 29.042 1.00 0.00 C ATOM 0 H VAL A 29 22.476 23.051 28.586 1.00 0.00 H new ATOM 0 HA VAL A 29 24.078 22.158 30.851 1.00 0.00 H new ATOM 0 HB VAL A 29 24.948 24.524 31.048 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.912 24.069 29.538 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.423 22.631 30.466 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.970 22.780 28.751 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.356 25.787 28.947 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.309 24.639 28.079 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.628 25.672 29.359 1.00 0.00 H new ATOM 436 N PRO A 30 22.622 23.485 32.502 1.00 0.00 N ATOM 437 CA PRO A 30 21.528 23.824 33.429 1.00 0.00 C ATOM 438 C PRO A 30 21.382 25.324 33.749 1.00 0.00 C ATOM 439 O PRO A 30 20.802 25.715 34.766 1.00 0.00 O ATOM 440 CB PRO A 30 21.867 23.031 34.684 1.00 0.00 C ATOM 441 CG PRO A 30 23.391 23.102 34.728 1.00 0.00 C ATOM 442 CD PRO A 30 23.730 22.901 33.255 1.00 0.00 C ATOM 0 HA PRO A 30 20.564 23.577 32.983 1.00 0.00 H new ATOM 0 HB2 PRO A 30 21.416 23.470 35.574 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.512 22.002 34.621 1.00 0.00 H new ATOM 0 HG2 PRO A 30 23.749 24.059 35.107 1.00 0.00 H new ATOM 0 HG3 PRO A 30 23.823 22.326 35.361 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.672 23.387 33.002 1.00 0.00 H new ATOM 0 HD3 PRO A 30 23.845 21.842 33.022 1.00 0.00 H new ATOM 450 N TYR A 31 21.985 26.158 32.911 1.00 0.00 N ATOM 451 CA TYR A 31 22.156 27.607 33.060 1.00 0.00 C ATOM 452 C TYR A 31 20.853 28.397 32.872 1.00 0.00 C ATOM 453 O TYR A 31 20.502 29.172 33.776 1.00 0.00 O ATOM 454 CB TYR A 31 23.258 28.072 32.089 1.00 0.00 C ATOM 455 CG TYR A 31 24.640 27.428 32.192 1.00 0.00 C ATOM 456 CD1 TYR A 31 25.055 26.675 33.308 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.542 27.639 31.129 1.00 0.00 C ATOM 458 CE1 TYR A 31 26.345 26.113 33.350 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.837 27.074 31.164 1.00 0.00 C ATOM 460 CZ TYR A 31 27.242 26.302 32.278 1.00 0.00 C ATOM 461 OH TYR A 31 28.485 25.756 32.312 1.00 0.00 O ATOM 462 OXT TYR A 31 20.193 28.274 31.802 1.00 0.00 O1- ATOM 0 H TYR A 31 22.400 25.819 32.043 1.00 0.00 H new ATOM 0 HA TYR A 31 22.457 27.813 34.087 1.00 0.00 H new ATOM 0 HB2 TYR A 31 22.894 27.914 31.074 1.00 0.00 H new ATOM 0 HB3 TYR A 31 23.383 29.147 32.219 1.00 0.00 H new ATOM 0 HD1 TYR A 31 24.379 26.528 34.137 1.00 0.00 H new ATOM 0 HD2 TYR A 31 25.241 28.237 30.282 1.00 0.00 H new ATOM 0 HE1 TYR A 31 26.650 25.533 34.209 1.00 0.00 H new ATOM 0 HE2 TYR A 31 27.517 27.232 30.340 1.00 0.00 H new ATOM 0 HH TYR A 31 28.966 25.987 31.490 1.00 0.00 H new TER 472 TYR A 31