USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0838 USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 37.616 28.253 21.143 1.00 0.00 N ATOM 2 CA GLY A 1 36.707 27.444 21.970 1.00 0.00 C ATOM 3 C GLY A 1 35.309 27.369 21.384 1.00 0.00 C ATOM 4 O GLY A 1 34.866 26.295 20.975 1.00 0.00 O ATOM 0 H1 GLY A 1 38.558 28.275 21.583 1.00 0.00 H new ATOM 0 H2 GLY A 1 37.687 27.834 20.194 1.00 0.00 H new ATOM 0 H3 GLY A 1 37.246 29.222 21.067 1.00 0.00 H new ATOM 0 HA2 GLY A 1 37.111 26.437 22.071 1.00 0.00 H new ATOM 0 HA3 GLY A 1 36.656 27.869 22.972 1.00 0.00 H new ATOM 10 N SER A 2 34.563 28.475 21.359 1.00 0.00 N ATOM 11 CA SER A 2 33.235 28.532 20.739 1.00 0.00 C ATOM 12 C SER A 2 33.324 28.305 19.228 1.00 0.00 C ATOM 13 O SER A 2 34.363 28.534 18.603 1.00 0.00 O ATOM 14 CB SER A 2 32.586 29.879 21.030 1.00 0.00 C ATOM 15 OG SER A 2 32.533 30.103 22.427 1.00 0.00 O ATOM 0 H SER A 2 34.862 29.360 21.769 1.00 0.00 H new ATOM 0 HA SER A 2 32.622 27.737 21.165 1.00 0.00 H new ATOM 0 HB2 SER A 2 33.152 30.676 20.548 1.00 0.00 H new ATOM 0 HB3 SER A 2 31.580 29.904 20.612 1.00 0.00 H new ATOM 0 HG SER A 2 32.116 30.972 22.603 1.00 0.00 H new ATOM 21 N ALA A 3 32.233 27.819 18.635 1.00 0.00 N ATOM 22 CA ALA A 3 32.127 27.499 17.202 1.00 0.00 C ATOM 23 C ALA A 3 33.234 26.563 16.657 1.00 0.00 C ATOM 24 O ALA A 3 33.640 26.685 15.498 1.00 0.00 O ATOM 25 CB ALA A 3 32.003 28.807 16.413 1.00 0.00 C ATOM 0 H ALA A 3 31.372 27.630 19.148 1.00 0.00 H new ATOM 0 HA ALA A 3 31.225 26.903 17.066 1.00 0.00 H new ATOM 0 HB1 ALA A 3 31.924 28.584 15.349 1.00 0.00 H new ATOM 0 HB2 ALA A 3 31.113 29.345 16.738 1.00 0.00 H new ATOM 0 HB3 ALA A 3 32.884 29.423 16.590 1.00 0.00 H new ATOM 31 N PHE A 4 33.754 25.653 17.497 1.00 0.00 N ATOM 32 CA PHE A 4 34.889 24.754 17.181 1.00 0.00 C ATOM 33 C PHE A 4 34.679 23.298 17.628 1.00 0.00 C ATOM 34 O PHE A 4 35.615 22.515 17.778 1.00 0.00 O ATOM 35 CB PHE A 4 36.168 25.389 17.745 1.00 0.00 C ATOM 36 CG PHE A 4 37.452 25.055 17.014 1.00 0.00 C ATOM 37 CD1 PHE A 4 37.595 25.391 15.653 1.00 0.00 C ATOM 38 CD2 PHE A 4 38.533 24.466 17.700 1.00 0.00 C ATOM 39 CE1 PHE A 4 38.804 25.130 14.982 1.00 0.00 C ATOM 40 CE2 PHE A 4 39.747 24.218 17.029 1.00 0.00 C ATOM 41 CZ PHE A 4 39.880 24.548 15.672 1.00 0.00 C ATOM 0 H PHE A 4 33.391 25.514 18.440 1.00 0.00 H new ATOM 0 HA PHE A 4 34.975 24.663 16.098 1.00 0.00 H new ATOM 0 HB2 PHE A 4 36.044 26.472 17.744 1.00 0.00 H new ATOM 0 HB3 PHE A 4 36.275 25.081 18.785 1.00 0.00 H new ATOM 0 HD1 PHE A 4 36.774 25.850 15.123 1.00 0.00 H new ATOM 0 HD2 PHE A 4 38.431 24.204 18.743 1.00 0.00 H new ATOM 0 HE1 PHE A 4 38.905 25.377 13.936 1.00 0.00 H new ATOM 0 HE2 PHE A 4 40.576 23.773 17.560 1.00 0.00 H new ATOM 0 HZ PHE A 4 40.810 24.355 15.158 1.00 0.00 H new ATOM 51 N CYS A 5 33.415 22.951 17.855 1.00 0.00 N ATOM 52 CA CYS A 5 32.888 21.642 18.203 1.00 0.00 C ATOM 53 C CYS A 5 31.612 21.311 17.422 1.00 0.00 C ATOM 54 O CYS A 5 30.894 22.204 16.959 1.00 0.00 O ATOM 55 CB CYS A 5 32.706 21.574 19.720 1.00 0.00 C ATOM 56 SG CYS A 5 31.362 22.498 20.522 1.00 0.00 S ATOM 0 H CYS A 5 32.669 23.644 17.794 1.00 0.00 H new ATOM 0 HA CYS A 5 33.599 20.869 17.910 1.00 0.00 H new ATOM 0 HB2 CYS A 5 32.578 20.524 19.983 1.00 0.00 H new ATOM 0 HB3 CYS A 5 33.641 21.905 20.173 1.00 0.00 H new ATOM 61 N ASN A 6 31.366 20.013 17.250 1.00 0.00 N ATOM 62 CA ASN A 6 30.428 19.481 16.264 1.00 0.00 C ATOM 63 C ASN A 6 28.976 19.856 16.543 1.00 0.00 C ATOM 64 O ASN A 6 28.423 19.573 17.608 1.00 0.00 O ATOM 65 CB ASN A 6 30.581 17.958 16.225 1.00 0.00 C ATOM 66 CG ASN A 6 31.909 17.503 15.632 1.00 0.00 C ATOM 67 OD1 ASN A 6 32.531 18.176 14.820 1.00 0.00 O ATOM 68 ND2 ASN A 6 32.413 16.365 16.031 1.00 0.00 N ATOM 0 H ASN A 6 31.822 19.288 17.803 1.00 0.00 H new ATOM 0 HA ASN A 6 30.671 19.927 15.300 1.00 0.00 H new ATOM 0 HB2 ASN A 6 30.488 17.564 17.237 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.765 17.532 15.641 1.00 0.00 H new ATOM 0 HD21 ASN A 6 33.312 16.050 15.666 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.908 15.792 16.707 1.00 0.00 H new ATOM 75 N LEU A 7 28.323 20.409 15.523 1.00 0.00 N ATOM 76 CA LEU A 7 26.987 20.966 15.607 1.00 0.00 C ATOM 77 C LEU A 7 25.943 20.054 14.999 1.00 0.00 C ATOM 78 O LEU A 7 24.933 19.789 15.622 1.00 0.00 O ATOM 79 CB LEU A 7 26.969 22.369 14.987 1.00 0.00 C ATOM 80 CG LEU A 7 26.311 23.309 15.992 1.00 0.00 C ATOM 81 CD1 LEU A 7 27.232 23.559 17.182 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.954 24.628 15.313 1.00 0.00 C ATOM 0 H LEU A 7 28.727 20.481 14.589 1.00 0.00 H new ATOM 0 HA LEU A 7 26.719 21.054 16.660 1.00 0.00 H new ATOM 0 HB2 LEU A 7 27.982 22.700 14.760 1.00 0.00 H new ATOM 0 HB3 LEU A 7 26.416 22.365 14.047 1.00 0.00 H new ATOM 0 HG LEU A 7 25.399 22.840 16.361 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.742 24.232 17.886 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.452 22.613 17.677 1.00 0.00 H new ATOM 0 HD13 LEU A 7 28.161 24.011 16.834 1.00 0.00 H new ATOM 0 HD21 LEU A 7 25.484 25.294 16.037 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.860 25.094 14.925 1.00 0.00 H new ATOM 0 HD23 LEU A 7 25.263 24.439 14.492 1.00 0.00 H new ATOM 94 N ARG A 8 26.261 19.391 13.901 1.00 0.00 N ATOM 95 CA ARG A 8 25.509 18.213 13.406 1.00 0.00 C ATOM 96 C ARG A 8 25.730 16.920 14.213 1.00 0.00 C ATOM 97 O ARG A 8 25.484 15.806 13.750 1.00 0.00 O ATOM 98 CB ARG A 8 25.780 18.058 11.907 1.00 0.00 C ATOM 99 CG ARG A 8 25.028 19.147 11.132 1.00 0.00 C ATOM 100 CD ARG A 8 23.629 18.684 10.694 1.00 0.00 C ATOM 101 NE ARG A 8 22.603 18.902 11.727 1.00 0.00 N ATOM 102 CZ ARG A 8 21.394 18.384 11.759 1.00 0.00 C ATOM 103 NH1 ARG A 8 21.012 17.361 11.055 1.00 0.00 N ATOM 104 NH2 ARG A 8 20.514 18.926 12.540 1.00 0.00 N ATOM 0 H ARG A 8 27.053 19.644 13.311 1.00 0.00 H new ATOM 0 HA ARG A 8 24.447 18.401 13.561 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.850 18.131 11.711 1.00 0.00 H new ATOM 0 HB3 ARG A 8 25.461 17.072 11.570 1.00 0.00 H new ATOM 0 HG2 ARG A 8 24.936 20.037 11.755 1.00 0.00 H new ATOM 0 HG3 ARG A 8 25.607 19.431 10.253 1.00 0.00 H new ATOM 0 HD2 ARG A 8 23.343 19.217 9.787 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.665 17.624 10.443 1.00 0.00 H new ATOM 0 HE ARG A 8 22.856 19.519 12.499 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.669 16.903 10.423 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.055 17.016 11.134 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.766 19.733 13.110 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.569 18.545 12.585 1.00 0.00 H new ATOM 118 N ALA A 9 26.119 17.115 15.463 1.00 0.00 N ATOM 119 CA ALA A 9 26.029 16.211 16.592 1.00 0.00 C ATOM 120 C ALA A 9 25.317 16.899 17.777 1.00 0.00 C ATOM 121 O ALA A 9 24.472 16.283 18.435 1.00 0.00 O ATOM 122 CB ALA A 9 27.467 15.817 16.943 1.00 0.00 C ATOM 0 H ALA A 9 26.548 17.999 15.736 1.00 0.00 H new ATOM 0 HA ALA A 9 25.440 15.325 16.355 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.460 15.133 17.792 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.930 15.327 16.086 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.036 16.710 17.202 1.00 0.00 H new ATOM 128 N CYS A 10 25.581 18.200 17.992 1.00 0.00 N ATOM 129 CA CYS A 10 24.961 18.987 19.074 1.00 0.00 C ATOM 130 C CYS A 10 23.472 19.267 18.832 1.00 0.00 C ATOM 131 O CYS A 10 22.638 19.062 19.706 1.00 0.00 O ATOM 132 CB CYS A 10 25.678 20.331 19.242 1.00 0.00 C ATOM 133 SG CYS A 10 25.099 21.334 20.634 1.00 0.00 S ATOM 0 H CYS A 10 26.232 18.737 17.419 1.00 0.00 H new ATOM 0 HA CYS A 10 25.056 18.381 19.975 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.745 20.144 19.366 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.560 20.907 18.324 1.00 0.00 H new ATOM 138 N GLU A 11 23.126 19.709 17.621 1.00 0.00 N ATOM 139 CA GLU A 11 21.765 19.950 17.147 1.00 0.00 C ATOM 140 C GLU A 11 20.862 18.732 17.323 1.00 0.00 C ATOM 141 O GLU A 11 19.661 18.897 17.525 1.00 0.00 O ATOM 142 CB GLU A 11 21.773 20.341 15.665 1.00 0.00 C ATOM 143 CG GLU A 11 22.343 21.734 15.366 1.00 0.00 C ATOM 144 CD GLU A 11 22.009 22.170 13.934 1.00 0.00 C ATOM 145 OE1 GLU A 11 21.872 21.299 13.044 1.00 0.00 O ATOM 146 OE2 GLU A 11 21.835 23.390 13.692 1.00 0.00 O ATOM 0 H GLU A 11 23.825 19.919 16.909 1.00 0.00 H new ATOM 0 HA GLU A 11 21.368 20.764 17.753 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.352 19.601 15.113 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.752 20.294 15.286 1.00 0.00 H new ATOM 0 HG2 GLU A 11 21.937 22.456 16.074 1.00 0.00 H new ATOM 0 HG3 GLU A 11 23.424 21.726 15.504 1.00 0.00 H new ATOM 153 N LEU A 12 21.452 17.534 17.275 1.00 0.00 N ATOM 154 CA LEU A 12 20.785 16.250 17.453 1.00 0.00 C ATOM 155 C LEU A 12 20.600 15.922 18.948 1.00 0.00 C ATOM 156 O LEU A 12 19.510 15.553 19.372 1.00 0.00 O ATOM 157 CB LEU A 12 21.609 15.153 16.739 1.00 0.00 C ATOM 158 CG LEU A 12 22.201 15.498 15.351 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.897 14.253 14.801 1.00 0.00 C ATOM 160 CD2 LEU A 12 21.115 15.903 14.355 1.00 0.00 C ATOM 0 H LEU A 12 22.452 17.433 17.103 1.00 0.00 H new ATOM 0 HA LEU A 12 19.790 16.297 17.012 1.00 0.00 H new ATOM 0 HB2 LEU A 12 22.432 14.869 17.395 1.00 0.00 H new ATOM 0 HB3 LEU A 12 20.974 14.275 16.626 1.00 0.00 H new ATOM 0 HG LEU A 12 22.891 16.333 15.475 1.00 0.00 H new ATOM 0 HD11 LEU A 12 23.321 14.476 13.822 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.693 13.951 15.481 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.173 13.443 14.707 1.00 0.00 H new ATOM 0 HD21 LEU A 12 21.572 16.137 13.394 1.00 0.00 H new ATOM 0 HD22 LEU A 12 20.410 15.081 14.231 1.00 0.00 H new ATOM 0 HD23 LEU A 12 20.587 16.780 14.729 1.00 0.00 H new ATOM 172 N SER A 13 21.641 16.139 19.761 1.00 0.00 N ATOM 173 CA SER A 13 21.601 15.966 21.222 1.00 0.00 C ATOM 174 C SER A 13 20.635 16.949 21.899 1.00 0.00 C ATOM 175 O SER A 13 19.844 16.577 22.766 1.00 0.00 O ATOM 176 CB SER A 13 23.018 16.146 21.776 1.00 0.00 C ATOM 177 OG SER A 13 23.038 15.939 23.172 1.00 0.00 O ATOM 0 H SER A 13 22.552 16.445 19.418 1.00 0.00 H new ATOM 0 HA SER A 13 21.231 14.964 21.440 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.696 15.444 21.290 1.00 0.00 H new ATOM 0 HB3 SER A 13 23.379 17.149 21.547 1.00 0.00 H new ATOM 0 HG SER A 13 23.951 16.057 23.507 1.00 0.00 H new ATOM 183 N CYS A 14 20.623 18.205 21.455 1.00 0.00 N ATOM 184 CA CYS A 14 19.686 19.225 21.912 1.00 0.00 C ATOM 185 C CYS A 14 18.247 18.978 21.432 1.00 0.00 C ATOM 186 O CYS A 14 17.300 19.411 22.094 1.00 0.00 O ATOM 187 CB CYS A 14 20.201 20.590 21.454 1.00 0.00 C ATOM 188 SG CYS A 14 21.683 21.143 22.325 1.00 0.00 S ATOM 0 H CYS A 14 21.279 18.547 20.753 1.00 0.00 H new ATOM 0 HA CYS A 14 19.635 19.187 23.000 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.414 20.547 20.386 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.413 21.330 21.593 1.00 0.00 H new ATOM 193 N ARG A 15 18.048 18.217 20.346 1.00 0.00 N ATOM 194 CA ARG A 15 16.718 17.831 19.869 1.00 0.00 C ATOM 195 C ARG A 15 15.951 16.993 20.891 1.00 0.00 C ATOM 196 O ARG A 15 14.720 17.006 20.880 1.00 0.00 O ATOM 197 CB ARG A 15 16.860 17.071 18.539 1.00 0.00 C ATOM 198 CG ARG A 15 15.623 17.219 17.657 1.00 0.00 C ATOM 199 CD ARG A 15 15.415 18.672 17.188 1.00 0.00 C ATOM 200 NE ARG A 15 14.107 19.202 17.628 1.00 0.00 N ATOM 201 CZ ARG A 15 13.776 20.454 17.877 1.00 0.00 C ATOM 202 NH1 ARG A 15 14.615 21.440 17.926 1.00 0.00 N ATOM 203 NH2 ARG A 15 12.552 20.787 18.132 1.00 0.00 N ATOM 0 H ARG A 15 18.810 17.852 19.774 1.00 0.00 H new ATOM 0 HA ARG A 15 16.136 18.740 19.717 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.734 17.441 18.002 1.00 0.00 H new ATOM 0 HB3 ARG A 15 17.035 16.015 18.743 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.718 16.568 16.788 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.743 16.887 18.209 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.214 19.300 17.581 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.480 18.717 16.101 1.00 0.00 H new ATOM 0 HE ARG A 15 13.367 18.512 17.755 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.608 21.273 17.766 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.282 22.383 18.125 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.822 20.075 18.143 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.318 21.761 18.322 1.00 0.00 H new ATOM 217 N SER A 16 16.661 16.358 21.824 1.00 0.00 N ATOM 218 CA SER A 16 16.065 15.637 22.953 1.00 0.00 C ATOM 219 C SER A 16 15.190 16.531 23.840 1.00 0.00 C ATOM 220 O SER A 16 14.139 16.075 24.281 1.00 0.00 O ATOM 221 CB SER A 16 17.147 14.987 23.820 1.00 0.00 C ATOM 222 OG SER A 16 17.875 14.027 23.082 1.00 0.00 O ATOM 0 H SER A 16 17.681 16.329 21.818 1.00 0.00 H new ATOM 0 HA SER A 16 15.426 14.872 22.512 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.825 15.753 24.197 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.688 14.513 24.687 1.00 0.00 H new ATOM 0 HG SER A 16 18.562 13.626 23.655 1.00 0.00 H new ATOM 228 N LEU A 17 15.558 17.809 24.024 1.00 0.00 N ATOM 229 CA LEU A 17 14.793 18.796 24.788 1.00 0.00 C ATOM 230 C LEU A 17 13.627 19.389 23.983 1.00 0.00 C ATOM 231 O LEU A 17 12.786 20.088 24.555 1.00 0.00 O ATOM 232 CB LEU A 17 15.754 19.946 25.117 1.00 0.00 C ATOM 233 CG LEU A 17 16.928 19.644 26.048 1.00 0.00 C ATOM 234 CD1 LEU A 17 18.087 20.632 26.037 1.00 0.00 C ATOM 235 CD2 LEU A 17 16.427 19.595 27.482 1.00 0.00 C ATOM 0 H LEU A 17 16.420 18.190 23.633 1.00 0.00 H new ATOM 0 HA LEU A 17 14.380 18.307 25.670 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.159 20.324 24.178 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.172 20.753 25.562 1.00 0.00 H new ATOM 0 HG LEU A 17 17.319 18.700 25.668 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.852 20.303 26.740 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.512 20.683 25.035 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.727 21.619 26.329 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.260 19.380 28.151 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.988 20.557 27.747 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.673 18.813 27.578 1.00 0.00 H new ATOM 247 N GLY A 18 13.664 19.228 22.655 1.00 0.00 N ATOM 248 CA GLY A 18 13.050 20.141 21.694 1.00 0.00 C ATOM 249 C GLY A 18 13.870 21.420 21.436 1.00 0.00 C ATOM 250 O GLY A 18 13.273 22.458 21.157 1.00 0.00 O ATOM 0 H GLY A 18 14.134 18.439 22.212 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.907 19.616 20.749 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.061 20.422 22.056 1.00 0.00 H new ATOM 254 N LEU A 19 15.208 21.404 21.581 1.00 0.00 N ATOM 255 CA LEU A 19 16.072 22.584 21.401 1.00 0.00 C ATOM 256 C LEU A 19 16.897 22.538 20.100 1.00 0.00 C ATOM 257 O LEU A 19 16.991 21.523 19.406 1.00 0.00 O ATOM 258 CB LEU A 19 17.029 22.770 22.591 1.00 0.00 C ATOM 259 CG LEU A 19 16.481 22.990 24.006 1.00 0.00 C ATOM 260 CD1 LEU A 19 16.950 24.233 24.762 1.00 0.00 C ATOM 261 CD2 LEU A 19 14.949 23.049 24.159 1.00 0.00 C ATOM 0 H LEU A 19 15.725 20.561 21.829 1.00 0.00 H new ATOM 0 HA LEU A 19 15.390 23.432 21.339 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.670 21.889 22.628 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.669 23.621 22.358 1.00 0.00 H new ATOM 0 HG LEU A 19 16.905 22.080 24.429 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.482 24.258 25.746 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.034 24.202 24.876 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.669 25.126 24.204 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.694 23.208 25.207 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.555 23.870 23.561 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.513 22.110 23.818 1.00 0.00 H new ATOM 273 N LEU A 20 17.550 23.662 19.833 1.00 0.00 N ATOM 274 CA LEU A 20 18.557 23.884 18.794 1.00 0.00 C ATOM 275 C LEU A 20 19.948 23.835 19.432 1.00 0.00 C ATOM 276 O LEU A 20 20.122 24.392 20.513 1.00 0.00 O ATOM 277 CB LEU A 20 18.309 25.270 18.174 1.00 0.00 C ATOM 278 CG LEU A 20 19.060 25.552 16.868 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.410 24.790 15.712 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.002 27.044 16.540 1.00 0.00 C ATOM 0 H LEU A 20 17.379 24.508 20.376 1.00 0.00 H new ATOM 0 HA LEU A 20 18.494 23.118 18.021 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.240 25.380 17.989 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.587 26.030 18.904 1.00 0.00 H new ATOM 0 HG LEU A 20 20.094 25.233 16.996 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.952 24.998 14.789 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.441 23.720 15.918 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.373 25.108 15.604 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.539 27.233 15.610 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.962 27.352 16.428 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.464 27.612 17.348 1.00 0.00 H new ATOM 292 N GLY A 21 20.937 23.212 18.789 1.00 0.00 N ATOM 293 CA GLY A 21 22.284 23.051 19.349 1.00 0.00 C ATOM 294 C GLY A 21 23.292 24.065 18.804 1.00 0.00 C ATOM 295 O GLY A 21 23.408 24.225 17.587 1.00 0.00 O ATOM 0 H GLY A 21 20.828 22.803 17.861 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.233 23.147 20.434 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.641 22.044 19.135 1.00 0.00 H new ATOM 299 N LYS A 22 24.065 24.680 19.710 1.00 0.00 N ATOM 300 CA LYS A 22 25.193 25.588 19.459 1.00 0.00 C ATOM 301 C LYS A 22 26.435 25.194 20.266 1.00 0.00 C ATOM 302 O LYS A 22 26.346 24.741 21.406 1.00 0.00 O ATOM 303 CB LYS A 22 24.823 27.037 19.831 1.00 0.00 C ATOM 304 CG LYS A 22 23.722 27.675 18.972 1.00 0.00 C ATOM 305 CD LYS A 22 24.058 27.691 17.476 1.00 0.00 C ATOM 306 CE LYS A 22 23.101 28.623 16.735 1.00 0.00 C ATOM 307 NZ LYS A 22 23.377 28.690 15.281 1.00 0.00 N ATOM 0 H LYS A 22 23.907 24.546 20.709 1.00 0.00 H new ATOM 0 HA LYS A 22 25.417 25.514 18.395 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.505 27.057 20.873 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.719 27.653 19.759 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.790 27.130 19.123 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.552 28.697 19.311 1.00 0.00 H new ATOM 0 HD2 LYS A 22 25.086 28.021 17.329 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.986 26.683 17.068 1.00 0.00 H new ATOM 0 HE2 LYS A 22 22.077 28.284 16.891 1.00 0.00 H new ATOM 0 HE3 LYS A 22 23.173 29.624 17.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.699 29.336 14.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 24.344 29.040 15.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.282 27.741 14.866 1.00 0.00 H new ATOM 321 N CYS A 23 27.597 25.385 19.656 1.00 0.00 N ATOM 322 CA CYS A 23 28.909 25.177 20.266 1.00 0.00 C ATOM 323 C CYS A 23 29.454 26.428 20.987 1.00 0.00 C ATOM 324 O CYS A 23 29.784 27.427 20.332 1.00 0.00 O ATOM 325 CB CYS A 23 29.899 24.718 19.197 1.00 0.00 C ATOM 326 SG CYS A 23 31.541 24.419 19.893 1.00 0.00 S ATOM 0 H CYS A 23 27.657 25.700 18.688 1.00 0.00 H new ATOM 0 HA CYS A 23 28.787 24.410 21.030 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.531 23.806 18.727 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.967 25.474 18.415 1.00 0.00 H new ATOM 331 N ILE A 24 29.661 26.334 22.306 1.00 0.00 N ATOM 332 CA ILE A 24 30.268 27.376 23.154 1.00 0.00 C ATOM 333 C ILE A 24 31.373 26.757 24.020 1.00 0.00 C ATOM 334 O ILE A 24 31.130 25.805 24.760 1.00 0.00 O ATOM 335 CB ILE A 24 29.195 28.069 24.028 1.00 0.00 C ATOM 336 CG1 ILE A 24 28.004 28.655 23.232 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.829 29.175 24.892 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.326 29.828 22.290 1.00 0.00 C ATOM 0 H ILE A 24 29.402 25.501 22.835 1.00 0.00 H new ATOM 0 HA ILE A 24 30.712 28.140 22.515 1.00 0.00 H new ATOM 0 HB ILE A 24 28.787 27.279 24.658 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.560 27.854 22.641 1.00 0.00 H new ATOM 0 HG13 ILE A 24 27.246 28.985 23.943 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.058 29.650 25.499 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.586 28.739 25.544 1.00 0.00 H new ATOM 0 HG23 ILE A 24 30.292 29.921 24.246 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.414 30.153 21.788 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.737 30.656 22.867 1.00 0.00 H new ATOM 0 HD13 ILE A 24 29.055 29.507 21.546 1.00 0.00 H new ATOM 350 N GLY A 25 32.601 27.285 23.947 1.00 0.00 N ATOM 351 CA GLY A 25 33.744 26.769 24.719 1.00 0.00 C ATOM 352 C GLY A 25 34.064 25.280 24.504 1.00 0.00 C ATOM 353 O GLY A 25 34.375 24.568 25.461 1.00 0.00 O ATOM 0 H GLY A 25 32.833 28.081 23.353 1.00 0.00 H new ATOM 0 HA2 GLY A 25 34.628 27.354 24.464 1.00 0.00 H new ATOM 0 HA3 GLY A 25 33.549 26.932 25.779 1.00 0.00 H new ATOM 357 N GLU A 26 33.924 24.791 23.267 1.00 0.00 N ATOM 358 CA GLU A 26 33.942 23.373 22.861 1.00 0.00 C ATOM 359 C GLU A 26 32.939 22.449 23.595 1.00 0.00 C ATOM 360 O GLU A 26 33.114 21.228 23.626 1.00 0.00 O ATOM 361 CB GLU A 26 35.371 22.792 22.783 1.00 0.00 C ATOM 362 CG GLU A 26 36.219 23.380 21.648 1.00 0.00 C ATOM 363 CD GLU A 26 37.459 22.516 21.379 1.00 0.00 C ATOM 364 OE1 GLU A 26 37.302 21.314 21.049 1.00 0.00 O ATOM 365 OE2 GLU A 26 38.598 23.033 21.501 1.00 0.00 O ATOM 0 H GLU A 26 33.786 25.411 22.469 1.00 0.00 H new ATOM 0 HA GLU A 26 33.555 23.390 21.842 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.877 22.970 23.732 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.307 21.712 22.654 1.00 0.00 H new ATOM 0 HG2 GLU A 26 35.619 23.452 20.741 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.527 24.393 21.907 1.00 0.00 H new ATOM 372 N GLU A 27 31.861 22.998 24.158 1.00 0.00 N ATOM 373 CA GLU A 27 30.726 22.257 24.717 1.00 0.00 C ATOM 374 C GLU A 27 29.426 22.544 23.944 1.00 0.00 C ATOM 375 O GLU A 27 29.249 23.615 23.358 1.00 0.00 O ATOM 376 CB GLU A 27 30.540 22.600 26.204 1.00 0.00 C ATOM 377 CG GLU A 27 31.754 22.322 27.105 1.00 0.00 C ATOM 378 CD GLU A 27 32.194 20.849 27.152 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.340 19.944 26.964 1.00 0.00 O ATOM 380 OE2 GLU A 27 33.394 20.608 27.423 1.00 0.00 O ATOM 0 H GLU A 27 31.749 24.008 24.241 1.00 0.00 H new ATOM 0 HA GLU A 27 30.948 21.194 24.620 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.283 23.656 26.286 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.690 22.035 26.585 1.00 0.00 H new ATOM 0 HG2 GLU A 27 32.592 22.927 26.759 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.521 22.650 28.118 1.00 0.00 H new ATOM 387 N CYS A 28 28.500 21.587 23.969 1.00 0.00 N ATOM 388 CA CYS A 28 27.207 21.651 23.297 1.00 0.00 C ATOM 389 C CYS A 28 26.116 22.250 24.208 1.00 0.00 C ATOM 390 O CYS A 28 25.740 21.648 25.223 1.00 0.00 O ATOM 391 CB CYS A 28 26.848 20.234 22.832 1.00 0.00 C ATOM 392 SG CYS A 28 25.158 20.053 22.208 1.00 0.00 S ATOM 0 H CYS A 28 28.637 20.713 24.478 1.00 0.00 H new ATOM 0 HA CYS A 28 27.270 22.317 22.437 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.545 19.935 22.049 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.990 19.545 23.665 1.00 0.00 H new ATOM 397 N LYS A 29 25.581 23.416 23.828 1.00 0.00 N ATOM 398 CA LYS A 29 24.511 24.146 24.520 1.00 0.00 C ATOM 399 C LYS A 29 23.238 24.209 23.666 1.00 0.00 C ATOM 400 O LYS A 29 23.307 24.353 22.445 1.00 0.00 O ATOM 401 CB LYS A 29 24.999 25.563 24.873 1.00 0.00 C ATOM 402 CG LYS A 29 26.218 25.628 25.814 1.00 0.00 C ATOM 403 CD LYS A 29 25.979 24.922 27.157 1.00 0.00 C ATOM 404 CE LYS A 29 27.098 25.243 28.153 1.00 0.00 C ATOM 405 NZ LYS A 29 26.874 24.554 29.442 1.00 0.00 N ATOM 0 H LYS A 29 25.898 23.900 22.988 1.00 0.00 H new ATOM 0 HA LYS A 29 24.263 23.613 25.438 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.247 26.084 23.948 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.176 26.108 25.335 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.076 25.174 25.319 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.472 26.672 25.999 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.019 25.233 27.570 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.924 23.845 27.001 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.058 24.940 27.737 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.147 26.320 28.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 27.645 24.788 30.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.968 24.863 29.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.851 23.526 29.287 1.00 0.00 H new ATOM 419 N CYS A 30 22.065 24.124 24.297 1.00 0.00 N ATOM 420 CA CYS A 30 20.771 24.066 23.672 1.00 0.00 C ATOM 421 C CYS A 30 20.066 25.418 23.867 1.00 0.00 C ATOM 422 O CYS A 30 20.134 26.014 24.947 1.00 0.00 O ATOM 423 CB CYS A 30 20.107 22.846 24.301 1.00 0.00 C ATOM 424 SG CYS A 30 21.094 21.310 24.266 1.00 0.00 S ATOM 0 H CYS A 30 22.005 24.093 25.315 1.00 0.00 H new ATOM 0 HA CYS A 30 20.765 23.933 22.590 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.866 23.079 25.338 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.163 22.663 23.788 1.00 0.00 H new ATOM 429 N VAL A 31 19.375 25.909 22.835 1.00 0.00 N ATOM 430 CA VAL A 31 18.475 27.079 22.907 1.00 0.00 C ATOM 431 C VAL A 31 17.104 26.753 22.296 1.00 0.00 C ATOM 432 O VAL A 31 17.040 25.931 21.381 1.00 0.00 O ATOM 433 CB VAL A 31 19.087 28.345 22.286 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.346 28.794 23.035 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.452 28.167 20.810 1.00 0.00 C ATOM 0 H VAL A 31 19.422 25.500 21.902 1.00 0.00 H new ATOM 0 HA VAL A 31 18.333 27.303 23.964 1.00 0.00 H new ATOM 0 HB VAL A 31 18.310 29.105 22.370 1.00 0.00 H new ATOM 0 HG11 VAL A 31 20.748 29.692 22.565 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.094 29.010 24.073 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.093 28.001 23.000 1.00 0.00 H new ATOM 0 HG21 VAL A 31 19.879 29.094 20.427 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.181 27.363 20.710 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.556 27.918 20.241 1.00 0.00 H new ATOM 445 N PRO A 32 15.986 27.276 22.822 1.00 0.00 N ATOM 446 CA PRO A 32 14.680 26.661 22.599 1.00 0.00 C ATOM 447 C PRO A 32 14.092 26.881 21.208 1.00 0.00 C ATOM 448 O PRO A 32 13.788 28.006 20.811 1.00 0.00 O ATOM 449 CB PRO A 32 13.768 27.121 23.739 1.00 0.00 C ATOM 450 CG PRO A 32 14.450 28.380 24.267 1.00 0.00 C ATOM 451 CD PRO A 32 15.933 28.084 24.023 1.00 0.00 C ATOM 0 HA PRO A 32 14.789 25.577 22.617 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.759 27.332 23.384 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.681 26.359 24.513 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.122 29.273 23.734 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.238 28.543 25.324 1.00 0.00 H new ATOM 0 HD2 PRO A 32 16.500 29.007 23.898 1.00 0.00 H new ATOM 0 HD3 PRO A 32 16.370 27.554 24.870 1.00 0.00 H new ATOM 459 N TYR A 33 13.902 25.758 20.502 1.00 0.00 N ATOM 460 CA TYR A 33 13.300 25.728 19.150 1.00 0.00 C ATOM 461 C TYR A 33 12.370 24.524 18.955 1.00 0.00 C ATOM 462 O TYR A 33 11.201 24.603 19.408 1.00 0.00 O ATOM 463 CB TYR A 33 14.389 25.819 18.071 1.00 0.00 C ATOM 464 CG TYR A 33 14.908 27.217 17.778 1.00 0.00 C ATOM 465 CD1 TYR A 33 15.948 27.770 18.542 1.00 0.00 C ATOM 466 CD2 TYR A 33 14.353 27.959 16.712 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.454 29.050 18.237 1.00 0.00 C ATOM 468 CE2 TYR A 33 14.858 29.233 16.400 1.00 0.00 C ATOM 469 CZ TYR A 33 15.917 29.781 17.160 1.00 0.00 C ATOM 470 OH TYR A 33 16.409 31.008 16.846 1.00 0.00 O ATOM 471 OXT TYR A 33 12.797 23.526 18.330 1.00 0.00 O ATOM 0 H TYR A 33 14.162 24.835 20.850 1.00 0.00 H new ATOM 0 HA TYR A 33 12.665 26.608 19.046 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.230 25.195 18.375 1.00 0.00 H new ATOM 0 HB3 TYR A 33 13.996 25.396 17.147 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.363 27.212 19.368 1.00 0.00 H new ATOM 0 HD2 TYR A 33 13.539 27.546 16.135 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.253 29.470 18.829 1.00 0.00 H new ATOM 0 HE2 TYR A 33 14.437 29.794 15.579 1.00 0.00 H new ATOM 0 HH TYR A 33 15.922 31.368 16.075 1.00 0.00 H new TER 481 TYR A 33