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 Single : A 1 ALA N :NH3+ -117:sc= 0.0729 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.864 K(o=0.86,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+ -160:sc= 1.21 (180deg=1.16) USER MOD Single : A 27 LYS NZ :NH3+ -110:sc= 0.469 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.461 19.228 28.697 1.00 0.00 N ATOM 2 CA ALA A 1 14.301 18.507 28.132 1.00 0.00 C ATOM 3 C ALA A 1 14.335 18.509 26.606 1.00 0.00 C ATOM 4 O ALA A 1 15.045 19.314 26.005 1.00 0.00 O ATOM 5 CB ALA A 1 12.985 19.087 28.665 1.00 0.00 C ATOM 0 H1 ALA A 1 16.044 18.568 29.250 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.030 19.629 27.925 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.126 19.995 29.314 1.00 0.00 H new ATOM 0 HA ALA A 1 14.362 17.468 28.455 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.146 18.540 28.235 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.960 18.995 29.751 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.913 20.139 28.388 1.00 0.00 H new ATOM 13 N PHE A 2 13.541 17.647 25.968 1.00 0.00 N ATOM 14 CA PHE A 2 13.389 17.553 24.509 1.00 0.00 C ATOM 15 C PHE A 2 13.033 18.890 23.820 1.00 0.00 C ATOM 16 O PHE A 2 12.429 19.788 24.414 1.00 0.00 O ATOM 17 CB PHE A 2 12.328 16.489 24.180 1.00 0.00 C ATOM 18 CG PHE A 2 10.895 16.968 24.364 1.00 0.00 C ATOM 19 CD1 PHE A 2 10.324 17.030 25.650 1.00 0.00 C ATOM 20 CD2 PHE A 2 10.151 17.411 23.252 1.00 0.00 C ATOM 21 CE1 PHE A 2 9.032 17.556 25.827 1.00 0.00 C ATOM 22 CE2 PHE A 2 8.855 17.923 23.428 1.00 0.00 C ATOM 23 CZ PHE A 2 8.299 18.008 24.717 1.00 0.00 C ATOM 0 H PHE A 2 12.965 16.970 26.468 1.00 0.00 H new ATOM 0 HA PHE A 2 14.364 17.270 24.112 1.00 0.00 H new ATOM 0 HB2 PHE A 2 12.462 16.163 23.148 1.00 0.00 H new ATOM 0 HB3 PHE A 2 12.493 15.617 24.813 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.881 16.672 26.504 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.579 17.357 22.262 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.603 17.613 26.817 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.284 18.252 22.572 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.310 18.420 24.853 1.00 0.00 H new ATOM 33 N CYS A 3 13.368 19.000 22.533 1.00 0.00 N ATOM 34 CA CYS A 3 13.089 20.159 21.671 1.00 0.00 C ATOM 35 C CYS A 3 12.595 19.714 20.276 1.00 0.00 C ATOM 36 O CYS A 3 12.464 18.508 20.039 1.00 0.00 O ATOM 37 CB CYS A 3 14.352 21.039 21.647 1.00 0.00 C ATOM 38 SG CYS A 3 14.155 22.756 21.117 1.00 0.00 S ATOM 0 H CYS A 3 13.861 18.256 22.039 1.00 0.00 H new ATOM 0 HA CYS A 3 12.269 20.758 22.066 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.780 21.042 22.649 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.081 20.565 20.990 1.00 0.00 H new ATOM 43 N ASN A 4 12.400 20.635 19.318 1.00 0.00 N ATOM 44 CA ASN A 4 12.281 20.306 17.881 1.00 0.00 C ATOM 45 C ASN A 4 13.662 19.913 17.288 1.00 0.00 C ATOM 46 O ASN A 4 14.144 20.471 16.303 1.00 0.00 O ATOM 47 CB ASN A 4 11.583 21.447 17.103 1.00 0.00 C ATOM 48 CG ASN A 4 10.100 21.588 17.406 1.00 0.00 C ATOM 49 OD1 ASN A 4 9.238 21.057 16.714 1.00 0.00 O ATOM 50 ND2 ASN A 4 9.745 22.322 18.429 1.00 0.00 N ATOM 0 H ASN A 4 12.320 21.633 19.515 1.00 0.00 H new ATOM 0 HA ASN A 4 11.640 19.431 17.773 1.00 0.00 H new ATOM 0 HB2 ASN A 4 12.081 22.388 17.335 1.00 0.00 H new ATOM 0 HB3 ASN A 4 11.710 21.274 16.034 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.757 22.450 18.647 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.457 22.767 19.009 1.00 0.00 H new ATOM 57 N LEU A 5 14.339 18.972 17.947 1.00 0.00 N ATOM 58 CA LEU A 5 15.748 18.608 17.787 1.00 0.00 C ATOM 59 C LEU A 5 16.095 18.106 16.383 1.00 0.00 C ATOM 60 O LEU A 5 17.185 18.409 15.893 1.00 0.00 O ATOM 61 CB LEU A 5 16.077 17.535 18.839 1.00 0.00 C ATOM 62 CG LEU A 5 16.006 18.050 20.283 1.00 0.00 C ATOM 63 CD1 LEU A 5 16.107 16.882 21.260 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.151 19.017 20.595 1.00 0.00 C ATOM 0 H LEU A 5 13.883 18.402 18.659 1.00 0.00 H new ATOM 0 HA LEU A 5 16.351 19.505 17.930 1.00 0.00 H new ATOM 0 HB2 LEU A 5 15.384 16.701 18.725 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.078 17.146 18.649 1.00 0.00 H new ATOM 0 HG LEU A 5 15.054 18.569 20.390 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.056 17.257 22.282 1.00 0.00 H new ATOM 0 HD12 LEU A 5 15.283 16.190 21.086 1.00 0.00 H new ATOM 0 HD13 LEU A 5 17.054 16.364 21.111 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.067 19.360 21.626 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.105 18.507 20.459 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.098 19.873 19.922 1.00 0.00 H new ATOM 76 N ARG A 6 15.158 17.429 15.704 1.00 0.00 N ATOM 77 CA ARG A 6 15.319 16.983 14.305 1.00 0.00 C ATOM 78 C ARG A 6 15.600 18.121 13.319 1.00 0.00 C ATOM 79 O ARG A 6 16.193 17.877 12.264 1.00 0.00 O ATOM 80 CB ARG A 6 14.097 16.182 13.815 1.00 0.00 C ATOM 81 CG ARG A 6 13.857 14.791 14.433 1.00 0.00 C ATOM 82 CD ARG A 6 15.119 13.953 14.683 1.00 0.00 C ATOM 83 NE ARG A 6 15.653 14.179 16.041 1.00 0.00 N ATOM 84 CZ ARG A 6 16.904 14.356 16.418 1.00 0.00 C ATOM 85 NH1 ARG A 6 17.896 14.503 15.586 1.00 0.00 N ATOM 86 NH2 ARG A 6 17.161 14.393 17.693 1.00 0.00 N ATOM 0 H ARG A 6 14.258 17.172 16.110 1.00 0.00 H new ATOM 0 HA ARG A 6 16.199 16.340 14.323 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.207 16.786 13.993 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.188 16.058 12.736 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.333 14.919 15.380 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.194 14.230 13.775 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.888 12.896 14.552 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.879 14.207 13.944 1.00 0.00 H new ATOM 0 HE ARG A 6 14.960 14.201 16.789 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.725 14.484 14.581 1.00 0.00 H new ATOM 0 HH12 ARG A 6 18.843 14.637 15.940 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.405 14.286 18.369 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.119 14.529 18.016 1.00 0.00 H new ATOM 100 N ARG A 7 15.236 19.362 13.667 1.00 0.00 N ATOM 101 CA ARG A 7 15.530 20.565 12.874 1.00 0.00 C ATOM 102 C ARG A 7 16.985 21.038 12.999 1.00 0.00 C ATOM 103 O ARG A 7 17.436 21.763 12.115 1.00 0.00 O ATOM 104 CB ARG A 7 14.555 21.695 13.253 1.00 0.00 C ATOM 105 CG ARG A 7 13.079 21.331 12.992 1.00 0.00 C ATOM 106 CD ARG A 7 12.128 22.492 13.319 1.00 0.00 C ATOM 107 NE ARG A 7 10.712 22.090 13.171 1.00 0.00 N ATOM 108 CZ ARG A 7 9.650 22.744 13.611 1.00 0.00 C ATOM 109 NH1 ARG A 7 9.725 23.897 14.210 1.00 0.00 N ATOM 110 NH2 ARG A 7 8.465 22.239 13.460 1.00 0.00 N ATOM 0 H ARG A 7 14.719 19.563 14.523 1.00 0.00 H new ATOM 0 HA ARG A 7 15.391 20.295 11.827 1.00 0.00 H new ATOM 0 HB2 ARG A 7 14.682 21.938 14.308 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.808 22.591 12.686 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.956 21.046 11.947 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.809 20.462 13.593 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.306 22.833 14.339 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.339 23.334 12.660 1.00 0.00 H new ATOM 0 HE ARG A 7 10.536 21.215 12.677 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.633 24.336 14.358 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.875 24.361 14.531 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.350 21.335 13.001 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.648 22.745 13.800 1.00 0.00 H new ATOM 124 N CYS A 8 17.703 20.655 14.060 1.00 0.00 N ATOM 125 CA CYS A 8 19.004 21.241 14.414 1.00 0.00 C ATOM 126 C CYS A 8 20.168 20.259 14.680 1.00 0.00 C ATOM 127 O CYS A 8 21.268 20.520 14.192 1.00 0.00 O ATOM 128 CB CYS A 8 18.796 22.180 15.612 1.00 0.00 C ATOM 129 SG CYS A 8 20.249 23.195 15.984 1.00 0.00 S ATOM 0 H CYS A 8 17.397 19.925 14.703 1.00 0.00 H new ATOM 0 HA CYS A 8 19.339 21.771 13.522 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.947 22.833 15.410 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.541 21.587 16.490 1.00 0.00 H new ATOM 134 N GLU A 9 20.001 19.167 15.445 1.00 0.00 N ATOM 135 CA GLU A 9 21.161 18.390 15.948 1.00 0.00 C ATOM 136 C GLU A 9 22.113 17.898 14.840 1.00 0.00 C ATOM 137 O GLU A 9 23.329 18.066 14.951 1.00 0.00 O ATOM 138 CB GLU A 9 20.718 17.158 16.752 1.00 0.00 C ATOM 139 CG GLU A 9 20.148 17.482 18.136 1.00 0.00 C ATOM 140 CD GLU A 9 20.294 16.268 19.066 1.00 0.00 C ATOM 141 OE1 GLU A 9 19.640 15.223 18.831 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.147 16.325 19.986 1.00 0.00 O ATOM 0 H GLU A 9 19.092 18.802 15.729 1.00 0.00 H new ATOM 0 HA GLU A 9 21.697 19.098 16.581 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.965 16.616 16.179 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.571 16.490 16.870 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.670 18.340 18.561 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.097 17.759 18.049 1.00 0.00 H new ATOM 149 N LEU A 10 21.581 17.341 13.747 1.00 0.00 N ATOM 150 CA LEU A 10 22.385 16.771 12.656 1.00 0.00 C ATOM 151 C LEU A 10 22.859 17.835 11.646 1.00 0.00 C ATOM 152 O LEU A 10 23.567 17.523 10.691 1.00 0.00 O ATOM 153 CB LEU A 10 21.643 15.579 12.019 1.00 0.00 C ATOM 154 CG LEU A 10 21.312 14.430 12.999 1.00 0.00 C ATOM 155 CD1 LEU A 10 20.662 13.270 12.242 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.545 13.879 13.722 1.00 0.00 C ATOM 0 H LEU A 10 20.575 17.272 13.592 1.00 0.00 H new ATOM 0 HA LEU A 10 23.312 16.379 13.075 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.715 15.940 11.576 1.00 0.00 H new ATOM 0 HB3 LEU A 10 22.251 15.182 11.206 1.00 0.00 H new ATOM 0 HG LEU A 10 20.638 14.855 13.743 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.432 12.464 12.939 1.00 0.00 H new ATOM 0 HD12 LEU A 10 19.742 13.614 11.769 1.00 0.00 H new ATOM 0 HD13 LEU A 10 21.348 12.904 11.478 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.244 13.076 14.394 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.254 13.493 12.990 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.016 14.676 14.297 1.00 0.00 H new ATOM 168 N SER A 11 22.542 19.104 11.914 1.00 0.00 N ATOM 169 CA SER A 11 23.060 20.301 11.239 1.00 0.00 C ATOM 170 C SER A 11 24.100 21.058 12.088 1.00 0.00 C ATOM 171 O SER A 11 24.536 22.140 11.691 1.00 0.00 O ATOM 172 CB SER A 11 21.889 21.207 10.841 1.00 0.00 C ATOM 173 OG SER A 11 20.958 20.498 10.036 1.00 0.00 O ATOM 0 H SER A 11 21.878 19.340 12.651 1.00 0.00 H new ATOM 0 HA SER A 11 23.588 19.982 10.341 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.392 21.582 11.736 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.262 22.074 10.296 1.00 0.00 H new ATOM 0 HG SER A 11 20.217 21.091 9.793 1.00 0.00 H new ATOM 179 N CYS A 12 24.513 20.485 13.235 1.00 0.00 N ATOM 180 CA CYS A 12 25.567 21.010 14.120 1.00 0.00 C ATOM 181 C CYS A 12 26.568 19.935 14.612 1.00 0.00 C ATOM 182 O CYS A 12 27.773 20.192 14.644 1.00 0.00 O ATOM 183 CB CYS A 12 24.914 21.747 15.301 1.00 0.00 C ATOM 184 SG CYS A 12 24.110 23.308 14.835 1.00 0.00 S ATOM 0 H CYS A 12 24.108 19.615 13.581 1.00 0.00 H new ATOM 0 HA CYS A 12 26.167 21.704 13.531 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.175 21.092 15.763 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.674 21.951 16.055 1.00 0.00 H new ATOM 189 N ARG A 13 26.128 18.705 14.932 1.00 0.00 N ATOM 190 CA ARG A 13 27.010 17.621 15.428 1.00 0.00 C ATOM 191 C ARG A 13 28.093 17.185 14.429 1.00 0.00 C ATOM 192 O ARG A 13 29.164 16.731 14.837 1.00 0.00 O ATOM 193 CB ARG A 13 26.156 16.411 15.845 1.00 0.00 C ATOM 194 CG ARG A 13 25.385 16.641 17.155 1.00 0.00 C ATOM 195 CD ARG A 13 24.560 15.391 17.489 1.00 0.00 C ATOM 196 NE ARG A 13 23.860 15.512 18.779 1.00 0.00 N ATOM 197 CZ ARG A 13 24.347 15.250 19.974 1.00 0.00 C ATOM 198 NH1 ARG A 13 25.600 14.964 20.185 1.00 0.00 N ATOM 199 NH2 ARG A 13 23.548 15.278 20.993 1.00 0.00 N ATOM 0 H ARG A 13 25.149 18.429 14.855 1.00 0.00 H new ATOM 0 HA ARG A 13 27.545 18.029 16.286 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.448 16.182 15.049 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.801 15.540 15.958 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.081 16.858 17.966 1.00 0.00 H new ATOM 0 HG3 ARG A 13 24.730 17.507 17.057 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.831 15.217 16.697 1.00 0.00 H new ATOM 0 HD3 ARG A 13 25.216 14.521 17.514 1.00 0.00 H new ATOM 0 HE ARG A 13 22.893 15.834 18.743 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.255 14.935 19.404 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.926 14.769 21.132 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.561 15.500 20.861 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.906 15.078 21.927 1.00 0.00 H new ATOM 213 N SER A 14 27.860 17.393 13.133 1.00 0.00 N ATOM 214 CA SER A 14 28.835 17.165 12.053 1.00 0.00 C ATOM 215 C SER A 14 30.064 18.084 12.137 1.00 0.00 C ATOM 216 O SER A 14 31.149 17.686 11.708 1.00 0.00 O ATOM 217 CB SER A 14 28.132 17.361 10.707 1.00 0.00 C ATOM 218 OG SER A 14 27.598 18.670 10.650 1.00 0.00 O ATOM 0 H SER A 14 26.962 17.735 12.790 1.00 0.00 H new ATOM 0 HA SER A 14 29.207 16.146 12.158 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.836 17.206 9.889 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.337 16.625 10.587 1.00 0.00 H new ATOM 0 HG SER A 14 27.148 18.802 9.790 1.00 0.00 H new ATOM 224 N LEU A 15 29.935 19.267 12.747 1.00 0.00 N ATOM 225 CA LEU A 15 31.032 20.204 13.040 1.00 0.00 C ATOM 226 C LEU A 15 31.601 20.019 14.464 1.00 0.00 C ATOM 227 O LEU A 15 32.489 20.762 14.881 1.00 0.00 O ATOM 228 CB LEU A 15 30.528 21.648 12.857 1.00 0.00 C ATOM 229 CG LEU A 15 29.917 22.026 11.503 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.356 23.447 11.562 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.949 21.959 10.378 1.00 0.00 C ATOM 0 H LEU A 15 29.030 19.614 13.064 1.00 0.00 H new ATOM 0 HA LEU A 15 31.844 19.995 12.343 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.781 21.842 13.627 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.364 22.321 13.047 1.00 0.00 H new ATOM 0 HG LEU A 15 29.123 21.309 11.294 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.924 23.708 10.596 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.586 23.502 12.331 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.158 24.145 11.801 1.00 0.00 H new ATOM 0 HD21 LEU A 15 30.477 22.234 9.435 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.765 22.650 10.591 1.00 0.00 H new ATOM 0 HD23 LEU A 15 31.342 20.945 10.305 1.00 0.00 H new ATOM 243 N GLY A 16 31.075 19.062 15.237 1.00 0.00 N ATOM 244 CA GLY A 16 31.429 18.862 16.644 1.00 0.00 C ATOM 245 C GLY A 16 30.851 19.914 17.600 1.00 0.00 C ATOM 246 O GLY A 16 31.403 20.104 18.680 1.00 0.00 O ATOM 0 H GLY A 16 30.382 18.396 14.896 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.083 17.876 16.956 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.515 18.863 16.736 1.00 0.00 H new ATOM 250 N LEU A 17 29.777 20.620 17.220 1.00 0.00 N ATOM 251 CA LEU A 17 29.025 21.507 18.124 1.00 0.00 C ATOM 252 C LEU A 17 27.816 20.754 18.714 1.00 0.00 C ATOM 253 O LEU A 17 27.391 19.728 18.173 1.00 0.00 O ATOM 254 CB LEU A 17 28.580 22.837 17.455 1.00 0.00 C ATOM 255 CG LEU A 17 29.051 23.175 16.029 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.280 24.375 15.482 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.539 23.494 15.898 1.00 0.00 C ATOM 0 H LEU A 17 29.402 20.593 16.272 1.00 0.00 H new ATOM 0 HA LEU A 17 29.705 21.792 18.927 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.490 22.848 17.448 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.902 23.651 18.105 1.00 0.00 H new ATOM 0 HG LEU A 17 28.859 22.264 15.462 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.626 24.600 14.473 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.215 24.143 15.458 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.448 25.239 16.125 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.773 23.719 14.857 1.00 0.00 H new ATOM 0 HD22 LEU A 17 30.782 24.356 16.519 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.125 22.635 16.224 1.00 0.00 H new ATOM 269 N LEU A 18 27.226 21.280 19.789 1.00 0.00 N ATOM 270 CA LEU A 18 25.948 20.815 20.329 1.00 0.00 C ATOM 271 C LEU A 18 24.805 21.725 19.878 1.00 0.00 C ATOM 272 O LEU A 18 24.952 22.946 19.779 1.00 0.00 O ATOM 273 CB LEU A 18 25.994 20.734 21.865 1.00 0.00 C ATOM 274 CG LEU A 18 26.807 19.585 22.473 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.299 18.201 22.050 1.00 0.00 C ATOM 276 CD2 LEU A 18 28.310 19.653 22.190 1.00 0.00 C ATOM 0 H LEU A 18 27.630 22.054 20.317 1.00 0.00 H new ATOM 0 HA LEU A 18 25.767 19.813 19.940 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.398 21.673 22.243 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.970 20.657 22.232 1.00 0.00 H new ATOM 0 HG LEU A 18 26.657 19.721 23.544 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.915 17.430 22.513 1.00 0.00 H new ATOM 0 HD12 LEU A 18 25.264 18.080 22.371 1.00 0.00 H new ATOM 0 HD13 LEU A 18 26.356 18.108 20.965 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.807 18.803 22.657 1.00 0.00 H new ATOM 0 HD22 LEU A 18 28.479 19.626 21.114 1.00 0.00 H new ATOM 0 HD23 LEU A 18 28.716 20.579 22.598 1.00 0.00 H new ATOM 288 N GLY A 19 23.643 21.120 19.648 1.00 0.00 N ATOM 289 CA GLY A 19 22.405 21.830 19.335 1.00 0.00 C ATOM 290 C GLY A 19 21.727 22.356 20.597 1.00 0.00 C ATOM 291 O GLY A 19 20.893 21.662 21.182 1.00 0.00 O ATOM 0 H GLY A 19 23.533 20.106 19.674 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.621 22.661 18.663 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.725 21.162 18.807 1.00 0.00 H new ATOM 295 N LYS A 20 22.026 23.594 21.015 1.00 0.00 N ATOM 296 CA LYS A 20 21.288 24.281 22.091 1.00 0.00 C ATOM 297 C LYS A 20 19.982 24.861 21.535 1.00 0.00 C ATOM 298 O LYS A 20 19.855 26.057 21.277 1.00 0.00 O ATOM 299 CB LYS A 20 22.180 25.301 22.822 1.00 0.00 C ATOM 300 CG LYS A 20 23.315 24.611 23.599 1.00 0.00 C ATOM 301 CD LYS A 20 24.080 25.628 24.455 1.00 0.00 C ATOM 302 CE LYS A 20 25.333 25.039 25.120 1.00 0.00 C ATOM 303 NZ LYS A 20 25.012 24.003 26.124 1.00 0.00 N ATOM 0 H LYS A 20 22.785 24.149 20.619 1.00 0.00 H new ATOM 0 HA LYS A 20 21.003 23.564 22.861 1.00 0.00 H new ATOM 0 HB2 LYS A 20 22.605 25.997 22.099 1.00 0.00 H new ATOM 0 HB3 LYS A 20 21.572 25.888 23.510 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.903 23.828 24.236 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.999 24.127 22.901 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.371 26.473 23.831 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.415 26.016 25.227 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.978 24.609 24.354 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.896 25.840 25.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.819 23.882 26.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.175 24.294 26.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.816 23.102 25.643 1.00 0.00 H new ATOM 317 N CYS A 21 19.027 23.971 21.279 1.00 0.00 N ATOM 318 CA CYS A 21 17.705 24.275 20.735 1.00 0.00 C ATOM 319 C CYS A 21 16.859 25.083 21.738 1.00 0.00 C ATOM 320 O CYS A 21 16.775 24.721 22.914 1.00 0.00 O ATOM 321 CB CYS A 21 17.078 22.928 20.346 1.00 0.00 C ATOM 322 SG CYS A 21 15.447 22.947 19.555 1.00 0.00 S ATOM 0 H CYS A 21 19.158 22.974 21.452 1.00 0.00 H new ATOM 0 HA CYS A 21 17.765 24.916 19.855 1.00 0.00 H new ATOM 0 HB2 CYS A 21 17.769 22.419 19.674 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.005 22.320 21.248 1.00 0.00 H new ATOM 327 N ILE A 22 16.241 26.176 21.278 1.00 0.00 N ATOM 328 CA ILE A 22 15.413 27.119 22.053 1.00 0.00 C ATOM 329 C ILE A 22 13.951 27.030 21.575 1.00 0.00 C ATOM 330 O ILE A 22 13.385 27.951 20.979 1.00 0.00 O ATOM 331 CB ILE A 22 16.004 28.554 22.030 1.00 0.00 C ATOM 332 CG1 ILE A 22 17.532 28.628 22.274 1.00 0.00 C ATOM 333 CG2 ILE A 22 15.282 29.442 23.062 1.00 0.00 C ATOM 334 CD1 ILE A 22 18.032 28.086 23.622 1.00 0.00 C ATOM 0 H ILE A 22 16.307 26.446 20.297 1.00 0.00 H new ATOM 0 HA ILE A 22 15.421 26.837 23.106 1.00 0.00 H new ATOM 0 HB ILE A 22 15.839 28.916 21.015 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.033 28.078 21.477 1.00 0.00 H new ATOM 0 HG13 ILE A 22 17.843 29.669 22.187 1.00 0.00 H new ATOM 0 HG21 ILE A 22 15.705 30.446 23.037 1.00 0.00 H new ATOM 0 HG22 ILE A 22 14.220 29.489 22.821 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.410 29.019 24.059 1.00 0.00 H new ATOM 0 HD11 ILE A 22 19.116 28.191 23.677 1.00 0.00 H new ATOM 0 HD12 ILE A 22 17.571 28.649 24.434 1.00 0.00 H new ATOM 0 HD13 ILE A 22 17.765 27.033 23.713 1.00 0.00 H new ATOM 346 N GLY A 23 13.355 25.853 21.770 1.00 0.00 N ATOM 347 CA GLY A 23 11.989 25.479 21.394 1.00 0.00 C ATOM 348 C GLY A 23 11.836 25.238 19.891 1.00 0.00 C ATOM 349 O GLY A 23 11.708 24.102 19.437 1.00 0.00 O ATOM 0 H GLY A 23 13.846 25.083 22.225 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.702 24.577 21.934 1.00 0.00 H new ATOM 0 HA3 GLY A 23 11.303 26.267 21.703 1.00 0.00 H new ATOM 353 N GLU A 24 11.872 26.330 19.131 1.00 0.00 N ATOM 354 CA GLU A 24 11.760 26.396 17.661 1.00 0.00 C ATOM 355 C GLU A 24 12.773 27.380 17.037 1.00 0.00 C ATOM 356 O GLU A 24 12.577 27.910 15.939 1.00 0.00 O ATOM 357 CB GLU A 24 10.305 26.679 17.237 1.00 0.00 C ATOM 358 CG GLU A 24 9.441 25.435 17.459 1.00 0.00 C ATOM 359 CD GLU A 24 8.044 25.580 16.866 1.00 0.00 C ATOM 360 OE1 GLU A 24 7.911 25.646 15.622 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.055 25.589 17.642 1.00 0.00 O ATOM 0 H GLU A 24 11.987 27.256 19.544 1.00 0.00 H new ATOM 0 HA GLU A 24 12.027 25.418 17.261 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.907 27.515 17.812 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.274 26.970 16.187 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.933 24.571 17.013 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.360 25.239 18.528 1.00 0.00 H new ATOM 368 N GLU A 25 13.876 27.613 17.744 1.00 0.00 N ATOM 369 CA GLU A 25 15.057 28.360 17.299 1.00 0.00 C ATOM 370 C GLU A 25 16.309 27.544 17.684 1.00 0.00 C ATOM 371 O GLU A 25 16.220 26.660 18.541 1.00 0.00 O ATOM 372 CB GLU A 25 15.025 29.763 17.946 1.00 0.00 C ATOM 373 CG GLU A 25 15.437 30.896 16.999 1.00 0.00 C ATOM 374 CD GLU A 25 16.944 30.945 16.770 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.416 30.278 15.822 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.639 31.650 17.534 1.00 0.00 O ATOM 0 H GLU A 25 13.979 27.267 18.698 1.00 0.00 H new ATOM 0 HA GLU A 25 15.073 28.505 16.219 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.018 29.959 18.314 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.687 29.768 18.812 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.931 30.768 16.042 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.104 31.849 17.411 1.00 0.00 H new ATOM 383 N CYS A 26 17.472 27.768 17.065 1.00 0.00 N ATOM 384 CA CYS A 26 18.692 27.039 17.418 1.00 0.00 C ATOM 385 C CYS A 26 19.976 27.805 17.065 1.00 0.00 C ATOM 386 O CYS A 26 20.170 28.216 15.919 1.00 0.00 O ATOM 387 CB CYS A 26 18.681 25.680 16.706 1.00 0.00 C ATOM 388 SG CYS A 26 19.692 24.412 17.515 1.00 0.00 S ATOM 0 H CYS A 26 17.593 28.450 16.316 1.00 0.00 H new ATOM 0 HA CYS A 26 18.697 26.911 18.500 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.653 25.324 16.642 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.035 25.815 15.684 1.00 0.00 H new ATOM 393 N LYS A 27 20.886 27.905 18.041 1.00 0.00 N ATOM 394 CA LYS A 27 22.291 28.319 17.876 1.00 0.00 C ATOM 395 C LYS A 27 23.185 27.307 18.591 1.00 0.00 C ATOM 396 O LYS A 27 22.780 26.765 19.623 1.00 0.00 O ATOM 397 CB LYS A 27 22.522 29.752 18.401 1.00 0.00 C ATOM 398 CG LYS A 27 21.559 30.818 17.844 1.00 0.00 C ATOM 399 CD LYS A 27 21.723 31.068 16.337 1.00 0.00 C ATOM 400 CE LYS A 27 20.441 31.606 15.689 1.00 0.00 C ATOM 401 NZ LYS A 27 20.010 32.911 16.237 1.00 0.00 N ATOM 0 H LYS A 27 20.657 27.691 19.012 1.00 0.00 H new ATOM 0 HA LYS A 27 22.543 28.336 16.816 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.438 29.742 19.488 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.544 30.049 18.163 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.533 30.508 18.043 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.718 31.754 18.379 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.534 31.778 16.176 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.012 30.138 15.847 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.599 31.705 14.615 1.00 0.00 H new ATOM 0 HE3 LYS A 27 19.640 30.880 15.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.142 32.784 16.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.760 33.296 16.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.825 33.572 15.455 1.00 0.00 H new ATOM 415 N CYS A 28 24.364 27.029 18.043 1.00 0.00 N ATOM 416 CA CYS A 28 25.143 25.836 18.349 1.00 0.00 C ATOM 417 C CYS A 28 26.590 26.144 18.711 1.00 0.00 C ATOM 418 O CYS A 28 27.278 26.914 18.039 1.00 0.00 O ATOM 419 CB CYS A 28 25.176 24.908 17.151 1.00 0.00 C ATOM 420 SG CYS A 28 23.609 24.207 16.592 1.00 0.00 S ATOM 0 H CYS A 28 24.813 27.640 17.360 1.00 0.00 H new ATOM 0 HA CYS A 28 24.651 25.377 19.206 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.617 25.453 16.316 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.849 24.083 17.384 1.00 0.00 H new ATOM 425 N VAL A 29 27.052 25.477 19.761 1.00 0.00 N ATOM 426 CA VAL A 29 28.254 25.819 20.525 1.00 0.00 C ATOM 427 C VAL A 29 28.695 24.607 21.376 1.00 0.00 C ATOM 428 O VAL A 29 27.970 23.607 21.409 1.00 0.00 O ATOM 429 CB VAL A 29 27.938 27.030 21.434 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.867 28.376 20.705 1.00 0.00 C ATOM 431 CG2 VAL A 29 26.663 26.860 22.270 1.00 0.00 C ATOM 0 H VAL A 29 26.582 24.647 20.122 1.00 0.00 H new ATOM 0 HA VAL A 29 29.067 26.077 19.847 1.00 0.00 H new ATOM 0 HB VAL A 29 28.801 27.050 22.099 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.641 29.166 21.421 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.825 28.582 20.228 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.084 28.338 19.947 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.508 27.749 22.881 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.809 26.722 21.607 1.00 0.00 H new ATOM 0 HG23 VAL A 29 26.765 25.988 22.916 1.00 0.00 H new ATOM 441 N PRO A 30 29.842 24.651 22.081 1.00 0.00 N ATOM 442 CA PRO A 30 30.212 23.640 23.081 1.00 0.00 C ATOM 443 C PRO A 30 29.247 23.566 24.280 1.00 0.00 C ATOM 444 O PRO A 30 28.415 24.458 24.483 1.00 0.00 O ATOM 445 CB PRO A 30 31.628 24.012 23.536 1.00 0.00 C ATOM 446 CG PRO A 30 32.181 24.813 22.359 1.00 0.00 C ATOM 447 CD PRO A 30 30.952 25.569 21.870 1.00 0.00 C ATOM 0 HA PRO A 30 30.161 22.646 22.637 1.00 0.00 H new ATOM 0 HB2 PRO A 30 31.613 24.603 24.452 1.00 0.00 H new ATOM 0 HB3 PRO A 30 32.231 23.126 23.737 1.00 0.00 H new ATOM 0 HG2 PRO A 30 32.978 25.490 22.667 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.594 24.166 21.585 1.00 0.00 H new ATOM 0 HD2 PRO A 30 30.810 26.495 22.426 1.00 0.00 H new ATOM 0 HD3 PRO A 30 31.047 25.840 20.818 1.00 0.00 H new ATOM 455 N TYR A 31 29.397 22.520 25.107 1.00 0.00 N ATOM 456 CA TYR A 31 28.581 22.241 26.305 1.00 0.00 C ATOM 457 C TYR A 31 28.410 23.429 27.261 1.00 0.00 C ATOM 458 O TYR A 31 29.400 24.111 27.633 1.00 0.00 O ATOM 459 CB TYR A 31 29.166 21.041 27.071 1.00 0.00 C ATOM 460 CG TYR A 31 29.101 19.699 26.360 1.00 0.00 C ATOM 461 CD1 TYR A 31 27.957 18.884 26.483 1.00 0.00 C ATOM 462 CD2 TYR A 31 30.214 19.239 25.629 1.00 0.00 C ATOM 463 CE1 TYR A 31 27.929 17.606 25.883 1.00 0.00 C ATOM 464 CE2 TYR A 31 30.192 17.966 25.025 1.00 0.00 C ATOM 465 CZ TYR A 31 29.053 17.143 25.161 1.00 0.00 C ATOM 466 OH TYR A 31 29.038 15.898 24.615 1.00 0.00 O ATOM 467 OXT TYR A 31 27.261 23.636 27.715 1.00 0.00 O ATOM 0 H TYR A 31 30.119 21.815 24.956 1.00 0.00 H new ATOM 0 HA TYR A 31 27.582 22.018 25.929 1.00 0.00 H new ATOM 0 HB2 TYR A 31 30.209 21.257 27.302 1.00 0.00 H new ATOM 0 HB3 TYR A 31 28.641 20.952 28.022 1.00 0.00 H new ATOM 0 HD1 TYR A 31 27.100 19.238 27.037 1.00 0.00 H new ATOM 0 HD2 TYR A 31 31.089 19.865 25.531 1.00 0.00 H new ATOM 0 HE1 TYR A 31 27.051 16.984 25.975 1.00 0.00 H new ATOM 0 HE2 TYR A 31 31.045 17.621 24.459 1.00 0.00 H new ATOM 0 HH TYR A 31 29.886 15.734 24.151 1.00 0.00 H new TER 477 TYR A 31