USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 245 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+ -114:sc= 0.122 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.42) 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+ -176:sc= 0 (180deg=-0.00918) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.097) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 19.014 15.234 23.997 1.00 0.00 N ATOM 2 CA ALA A 1 18.366 16.461 23.494 1.00 0.00 C ATOM 3 C ALA A 1 19.411 17.385 22.867 1.00 0.00 C ATOM 4 O ALA A 1 20.609 17.148 23.024 1.00 0.00 O ATOM 5 CB ALA A 1 17.603 17.169 24.623 1.00 0.00 C ATOM 0 H1 ALA A 1 18.684 14.416 23.446 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.046 15.322 23.902 1.00 0.00 H new ATOM 0 H3 ALA A 1 18.769 15.098 24.999 1.00 0.00 H new ATOM 0 HA ALA A 1 17.643 16.191 22.724 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.132 18.071 24.234 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.837 16.502 25.019 1.00 0.00 H new ATOM 0 HB3 ALA A 1 18.298 17.437 25.419 1.00 0.00 H new ATOM 13 N PHE A 2 18.976 18.430 22.158 1.00 0.00 N ATOM 14 CA PHE A 2 19.880 19.391 21.512 1.00 0.00 C ATOM 15 C PHE A 2 20.772 20.156 22.502 1.00 0.00 C ATOM 16 O PHE A 2 20.336 20.521 23.604 1.00 0.00 O ATOM 17 CB PHE A 2 19.088 20.394 20.660 1.00 0.00 C ATOM 18 CG PHE A 2 18.017 19.804 19.764 1.00 0.00 C ATOM 19 CD1 PHE A 2 16.798 20.490 19.602 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.219 18.580 19.101 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.785 19.942 18.804 1.00 0.00 C ATOM 22 CE2 PHE A 2 17.195 18.024 18.316 1.00 0.00 C ATOM 23 CZ PHE A 2 15.976 18.704 18.163 1.00 0.00 C ATOM 0 H PHE A 2 17.987 18.636 22.014 1.00 0.00 H new ATOM 0 HA PHE A 2 20.539 18.797 20.879 1.00 0.00 H new ATOM 0 HB2 PHE A 2 18.618 21.116 21.328 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.791 20.946 20.037 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.644 21.439 20.093 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.164 18.066 19.196 1.00 0.00 H new ATOM 0 HE1 PHE A 2 14.853 20.473 18.680 1.00 0.00 H new ATOM 0 HE2 PHE A 2 17.346 17.072 17.829 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.190 18.279 17.557 1.00 0.00 H new ATOM 33 N CYS A 3 21.999 20.445 22.070 1.00 0.00 N ATOM 34 CA CYS A 3 22.992 21.198 22.834 1.00 0.00 C ATOM 35 C CYS A 3 22.529 22.621 23.196 1.00 0.00 C ATOM 36 O CYS A 3 21.858 23.298 22.411 1.00 0.00 O ATOM 37 CB CYS A 3 24.316 21.204 22.059 1.00 0.00 C ATOM 38 SG CYS A 3 24.279 21.777 20.343 1.00 0.00 S ATOM 0 H CYS A 3 22.339 20.154 21.153 1.00 0.00 H new ATOM 0 HA CYS A 3 23.134 20.699 23.792 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.023 21.828 22.606 1.00 0.00 H new ATOM 0 HB3 CYS A 3 24.714 20.189 22.066 1.00 0.00 H new ATOM 43 N ASN A 4 22.920 23.075 24.391 1.00 0.00 N ATOM 44 CA ASN A 4 22.598 24.391 24.947 1.00 0.00 C ATOM 45 C ASN A 4 23.472 25.500 24.319 1.00 0.00 C ATOM 46 O ASN A 4 24.280 26.130 25.002 1.00 0.00 O ATOM 47 CB ASN A 4 22.745 24.333 26.485 1.00 0.00 C ATOM 48 CG ASN A 4 21.731 23.463 27.202 1.00 0.00 C ATOM 49 OD1 ASN A 4 20.619 23.234 26.743 1.00 0.00 O ATOM 50 ND2 ASN A 4 22.062 22.974 28.372 1.00 0.00 N ATOM 0 H ASN A 4 23.492 22.513 25.021 1.00 0.00 H new ATOM 0 HA ASN A 4 21.567 24.647 24.703 1.00 0.00 H new ATOM 0 HB2 ASN A 4 23.744 23.969 26.724 1.00 0.00 H new ATOM 0 HB3 ASN A 4 22.672 25.347 26.879 1.00 0.00 H new ATOM 0 HD21 ASN A 4 21.395 22.406 28.895 1.00 0.00 H new ATOM 0 HD22 ASN A 4 22.987 23.161 28.760 1.00 0.00 H new ATOM 57 N LEU A 5 23.381 25.712 23.003 1.00 0.00 N ATOM 58 CA LEU A 5 24.264 26.621 22.263 1.00 0.00 C ATOM 59 C LEU A 5 24.100 28.093 22.688 1.00 0.00 C ATOM 60 O LEU A 5 25.108 28.744 22.961 1.00 0.00 O ATOM 61 CB LEU A 5 24.086 26.363 20.752 1.00 0.00 C ATOM 62 CG LEU A 5 25.026 27.092 19.768 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.629 28.544 19.498 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.495 27.034 20.194 1.00 0.00 C ATOM 0 H LEU A 5 22.686 25.253 22.415 1.00 0.00 H new ATOM 0 HA LEU A 5 25.303 26.408 22.514 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.194 25.292 20.583 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.061 26.625 20.489 1.00 0.00 H new ATOM 0 HG LEU A 5 24.911 26.538 18.836 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.335 28.990 18.798 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.627 28.574 19.070 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.641 29.104 20.433 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.107 27.563 19.464 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.609 27.503 21.171 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.816 25.994 20.251 1.00 0.00 H new ATOM 76 N ARG A 6 22.874 28.618 22.837 1.00 0.00 N ATOM 77 CA ARG A 6 22.627 30.008 23.290 1.00 0.00 C ATOM 78 C ARG A 6 23.189 30.281 24.690 1.00 0.00 C ATOM 79 O ARG A 6 23.815 31.321 24.907 1.00 0.00 O ATOM 80 CB ARG A 6 21.123 30.331 23.283 1.00 0.00 C ATOM 81 CG ARG A 6 20.477 30.321 21.887 1.00 0.00 C ATOM 82 CD ARG A 6 18.984 30.685 21.961 1.00 0.00 C ATOM 83 NE ARG A 6 18.222 29.762 22.827 1.00 0.00 N ATOM 84 CZ ARG A 6 17.678 28.606 22.484 1.00 0.00 C ATOM 85 NH1 ARG A 6 17.753 28.110 21.286 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.030 27.900 23.359 1.00 0.00 N ATOM 0 H ARG A 6 22.019 28.094 22.648 1.00 0.00 H new ATOM 0 HA ARG A 6 23.149 30.653 22.582 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.606 29.609 23.914 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.973 31.313 23.733 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.995 31.028 21.239 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.591 29.335 21.438 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.879 31.702 22.338 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.559 30.671 20.957 1.00 0.00 H new ATOM 0 HE ARG A 6 18.102 30.048 23.799 1.00 0.00 H new ATOM 0 HH11 ARG A 6 18.251 28.617 20.554 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.314 27.213 21.077 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.938 28.236 24.318 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.613 27.010 23.088 1.00 0.00 H new ATOM 100 N ARG A 7 23.006 29.337 25.622 1.00 0.00 N ATOM 101 CA ARG A 7 23.624 29.388 26.966 1.00 0.00 C ATOM 102 C ARG A 7 25.146 29.222 26.919 1.00 0.00 C ATOM 103 O ARG A 7 25.848 29.973 27.584 1.00 0.00 O ATOM 104 CB ARG A 7 22.995 28.342 27.902 1.00 0.00 C ATOM 105 CG ARG A 7 21.724 28.825 28.615 1.00 0.00 C ATOM 106 CD ARG A 7 20.564 29.142 27.662 1.00 0.00 C ATOM 107 NE ARG A 7 19.366 29.551 28.406 1.00 0.00 N ATOM 108 CZ ARG A 7 18.493 28.757 28.990 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.512 27.466 28.863 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.542 29.236 29.729 1.00 0.00 N ATOM 0 H ARG A 7 22.425 28.512 25.471 1.00 0.00 H new ATOM 0 HA ARG A 7 23.422 30.382 27.365 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.758 27.449 27.324 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.731 28.051 28.651 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.403 28.061 29.323 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.960 29.717 29.195 1.00 0.00 H new ATOM 0 HD2 ARG A 7 20.859 29.936 26.976 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.338 28.265 27.055 1.00 0.00 H new ATOM 0 HE ARG A 7 19.192 30.554 28.478 1.00 0.00 H new ATOM 0 HH11 ARG A 7 19.228 27.021 28.289 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.811 26.896 29.338 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.461 30.243 29.866 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.875 28.605 30.174 1.00 0.00 H new ATOM 124 N CYS A 8 25.675 28.333 26.081 1.00 0.00 N ATOM 125 CA CYS A 8 27.116 28.143 25.869 1.00 0.00 C ATOM 126 C CYS A 8 27.792 29.407 25.314 1.00 0.00 C ATOM 127 O CYS A 8 28.866 29.789 25.772 1.00 0.00 O ATOM 128 CB CYS A 8 27.277 26.933 24.939 1.00 0.00 C ATOM 129 SG CYS A 8 28.946 26.495 24.392 1.00 0.00 S ATOM 0 H CYS A 8 25.103 27.707 25.514 1.00 0.00 H new ATOM 0 HA CYS A 8 27.619 27.955 26.818 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.853 26.065 25.444 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.671 27.112 24.051 1.00 0.00 H new ATOM 134 N GLU A 9 27.123 30.126 24.413 1.00 0.00 N ATOM 135 CA GLU A 9 27.535 31.449 23.922 1.00 0.00 C ATOM 136 C GLU A 9 27.626 32.530 25.013 1.00 0.00 C ATOM 137 O GLU A 9 28.302 33.534 24.796 1.00 0.00 O ATOM 138 CB GLU A 9 26.559 31.906 22.824 1.00 0.00 C ATOM 139 CG GLU A 9 26.778 31.199 21.481 1.00 0.00 C ATOM 140 CD GLU A 9 27.841 31.901 20.634 1.00 0.00 C ATOM 141 OE1 GLU A 9 27.647 31.996 19.395 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.843 32.399 21.194 1.00 0.00 O1- ATOM 0 H GLU A 9 26.254 29.799 23.990 1.00 0.00 H new ATOM 0 HA GLU A 9 28.546 31.331 23.533 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.537 31.726 23.159 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.663 32.982 22.681 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.079 30.167 21.659 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.838 31.167 20.930 1.00 0.00 H new ATOM 149 N LEU A 10 26.992 32.324 26.173 1.00 0.00 N ATOM 150 CA LEU A 10 27.042 33.161 27.373 1.00 0.00 C ATOM 151 C LEU A 10 28.040 32.594 28.416 1.00 0.00 C ATOM 152 O LEU A 10 28.802 33.339 29.035 1.00 0.00 O ATOM 153 CB LEU A 10 25.571 33.287 27.852 1.00 0.00 C ATOM 154 CG LEU A 10 25.323 33.337 29.364 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.775 34.661 29.980 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.834 33.163 29.668 1.00 0.00 C ATOM 0 H LEU A 10 26.390 31.512 26.305 1.00 0.00 H new ATOM 0 HA LEU A 10 27.437 34.159 27.185 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.150 34.191 27.412 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.011 32.444 27.447 1.00 0.00 H new ATOM 0 HG LEU A 10 25.906 32.524 29.798 1.00 0.00 H new ATOM 0 HD11 LEU A 10 25.579 34.649 31.052 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.843 34.797 29.808 1.00 0.00 H new ATOM 0 HD13 LEU A 10 25.226 35.483 29.520 1.00 0.00 H new ATOM 0 HD21 LEU A 10 23.676 33.201 30.746 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.269 33.963 29.190 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.495 32.201 29.285 1.00 0.00 H new ATOM 168 N SER A 11 28.098 31.270 28.582 1.00 0.00 N ATOM 169 CA SER A 11 28.975 30.581 29.543 1.00 0.00 C ATOM 170 C SER A 11 30.447 30.652 29.114 1.00 0.00 C ATOM 171 O SER A 11 31.320 30.967 29.925 1.00 0.00 O ATOM 172 CB SER A 11 28.496 29.134 29.728 1.00 0.00 C ATOM 173 OG SER A 11 29.185 28.495 30.786 1.00 0.00 O ATOM 0 H SER A 11 27.522 30.627 28.039 1.00 0.00 H new ATOM 0 HA SER A 11 28.914 31.089 30.506 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.425 29.127 29.932 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.648 28.577 28.803 1.00 0.00 H new ATOM 0 HG SER A 11 28.858 27.576 30.881 1.00 0.00 H new ATOM 179 N CYS A 12 30.736 30.484 27.818 1.00 0.00 N ATOM 180 CA CYS A 12 32.057 30.755 27.244 1.00 0.00 C ATOM 181 C CYS A 12 32.368 32.257 27.195 1.00 0.00 C ATOM 182 O CYS A 12 33.539 32.639 27.257 1.00 0.00 O ATOM 183 CB CYS A 12 32.141 30.178 25.830 1.00 0.00 C ATOM 184 SG CYS A 12 32.095 28.374 25.742 1.00 0.00 S ATOM 0 H CYS A 12 30.054 30.154 27.135 1.00 0.00 H new ATOM 0 HA CYS A 12 32.794 30.278 27.890 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.316 30.577 25.240 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.063 30.527 25.365 1.00 0.00 H new ATOM 189 N ARG A 13 31.348 33.131 27.163 1.00 0.00 N ATOM 190 CA ARG A 13 31.576 34.589 27.182 1.00 0.00 C ATOM 191 C ARG A 13 32.182 35.049 28.502 1.00 0.00 C ATOM 192 O ARG A 13 32.914 36.036 28.510 1.00 0.00 O ATOM 193 CB ARG A 13 30.296 35.363 26.825 1.00 0.00 C ATOM 194 CG ARG A 13 30.491 36.876 26.625 1.00 0.00 C ATOM 195 CD ARG A 13 31.462 37.232 25.494 1.00 0.00 C ATOM 196 NE ARG A 13 30.919 36.860 24.172 1.00 0.00 N ATOM 197 CZ ARG A 13 30.658 37.682 23.173 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.688 38.978 23.276 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.339 37.214 22.008 1.00 0.00 N ATOM 0 H ARG A 13 30.366 32.859 27.124 1.00 0.00 H new ATOM 0 HA ARG A 13 32.309 34.816 26.408 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.876 34.941 25.912 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.562 35.207 27.615 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.523 37.333 26.417 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.856 37.312 27.555 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.669 38.302 25.515 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.411 36.721 25.655 1.00 0.00 H new ATOM 0 HE ARG A 13 30.727 35.871 24.016 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.924 39.413 24.168 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.476 39.559 22.465 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.289 36.206 21.860 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.138 37.853 21.239 1.00 0.00 H new ATOM 213 N SER A 14 31.990 34.297 29.588 1.00 0.00 N ATOM 214 CA SER A 14 32.699 34.522 30.854 1.00 0.00 C ATOM 215 C SER A 14 34.229 34.476 30.676 1.00 0.00 C ATOM 216 O SER A 14 34.956 35.308 31.221 1.00 0.00 O ATOM 217 CB SER A 14 32.253 33.481 31.885 1.00 0.00 C ATOM 218 OG SER A 14 32.740 33.822 33.165 1.00 0.00 O ATOM 0 H SER A 14 31.338 33.513 29.617 1.00 0.00 H new ATOM 0 HA SER A 14 32.445 35.522 31.207 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.165 33.422 31.906 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.620 32.495 31.599 1.00 0.00 H new ATOM 0 HG SER A 14 32.447 33.150 33.816 1.00 0.00 H new ATOM 224 N LEU A 15 34.708 33.573 29.811 1.00 0.00 N ATOM 225 CA LEU A 15 36.113 33.396 29.420 1.00 0.00 C ATOM 226 C LEU A 15 36.570 34.355 28.300 1.00 0.00 C ATOM 227 O LEU A 15 37.691 34.232 27.812 1.00 0.00 O ATOM 228 CB LEU A 15 36.334 31.935 28.967 1.00 0.00 C ATOM 229 CG LEU A 15 35.762 30.828 29.872 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.015 29.468 29.229 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.397 30.832 31.260 1.00 0.00 C ATOM 0 H LEU A 15 34.093 32.910 29.339 1.00 0.00 H new ATOM 0 HA LEU A 15 36.716 33.633 30.297 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.900 31.819 27.974 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.407 31.770 28.867 1.00 0.00 H new ATOM 0 HG LEU A 15 34.695 31.018 29.984 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.611 28.683 29.868 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.528 29.430 28.255 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.087 29.318 29.104 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.962 30.034 31.862 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.471 30.673 31.169 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.212 31.792 31.742 1.00 0.00 H new ATOM 243 N GLY A 16 35.706 35.259 27.827 1.00 0.00 N ATOM 244 CA GLY A 16 35.976 36.084 26.645 1.00 0.00 C ATOM 245 C GLY A 16 36.053 35.281 25.338 1.00 0.00 C ATOM 246 O GLY A 16 36.894 35.575 24.485 1.00 0.00 O ATOM 0 H GLY A 16 34.798 35.440 28.254 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.194 36.838 26.553 1.00 0.00 H new ATOM 0 HA3 GLY A 16 36.916 36.616 26.791 1.00 0.00 H new ATOM 250 N LEU A 17 35.228 34.235 25.203 1.00 0.00 N ATOM 251 CA LEU A 17 35.166 33.320 24.054 1.00 0.00 C ATOM 252 C LEU A 17 33.724 33.164 23.542 1.00 0.00 C ATOM 253 O LEU A 17 32.759 33.424 24.262 1.00 0.00 O ATOM 254 CB LEU A 17 35.744 31.937 24.447 1.00 0.00 C ATOM 255 CG LEU A 17 37.210 31.923 24.905 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.663 30.548 25.391 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.198 32.367 23.825 1.00 0.00 C ATOM 0 H LEU A 17 34.552 33.991 25.927 1.00 0.00 H new ATOM 0 HA LEU A 17 35.765 33.746 23.249 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.130 31.524 25.248 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.645 31.268 23.592 1.00 0.00 H new ATOM 0 HG LEU A 17 37.224 32.641 25.725 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.707 30.598 25.702 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.047 30.239 26.236 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.559 29.824 24.583 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.212 32.331 24.223 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.121 31.701 22.966 1.00 0.00 H new ATOM 0 HD23 LEU A 17 37.966 33.386 23.516 1.00 0.00 H new ATOM 269 N LEU A 18 33.582 32.709 22.299 1.00 0.00 N ATOM 270 CA LEU A 18 32.315 32.259 21.719 1.00 0.00 C ATOM 271 C LEU A 18 32.013 30.820 22.140 1.00 0.00 C ATOM 272 O LEU A 18 32.928 30.028 22.378 1.00 0.00 O ATOM 273 CB LEU A 18 32.351 32.358 20.183 1.00 0.00 C ATOM 274 CG LEU A 18 32.649 33.764 19.651 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.584 33.785 18.127 1.00 0.00 C ATOM 276 CD2 LEU A 18 31.647 34.786 20.186 1.00 0.00 C ATOM 0 H LEU A 18 34.365 32.641 21.649 1.00 0.00 H new ATOM 0 HA LEU A 18 31.524 32.910 22.092 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.107 31.670 19.803 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.391 32.027 19.786 1.00 0.00 H new ATOM 0 HG LEU A 18 33.651 34.028 19.990 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.798 34.791 17.768 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.320 33.091 17.722 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.587 33.488 17.801 1.00 0.00 H new ATOM 0 HD21 LEU A 18 31.887 35.773 19.790 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.640 34.505 19.876 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.698 34.810 21.275 1.00 0.00 H new ATOM 288 N GLY A 19 30.727 30.486 22.189 1.00 0.00 N ATOM 289 CA GLY A 19 30.241 29.131 22.431 1.00 0.00 C ATOM 290 C GLY A 19 30.048 28.347 21.133 1.00 0.00 C ATOM 291 O GLY A 19 29.504 28.869 20.156 1.00 0.00 O ATOM 0 H GLY A 19 29.977 31.165 22.059 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.947 28.602 23.071 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.295 29.177 22.970 1.00 0.00 H new ATOM 295 N LYS A 20 30.458 27.078 21.133 1.00 0.00 N ATOM 296 CA LYS A 20 30.283 26.121 20.035 1.00 0.00 C ATOM 297 C LYS A 20 29.684 24.799 20.527 1.00 0.00 C ATOM 298 O LYS A 20 29.905 24.374 21.667 1.00 0.00 O ATOM 299 CB LYS A 20 31.632 25.904 19.312 1.00 0.00 C ATOM 300 CG LYS A 20 31.508 26.045 17.792 1.00 0.00 C ATOM 301 CD LYS A 20 31.522 27.519 17.359 1.00 0.00 C ATOM 302 CE LYS A 20 30.930 27.706 15.965 1.00 0.00 C ATOM 303 NZ LYS A 20 31.676 26.964 14.918 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.942 26.669 21.932 1.00 0.00 H new ATOM 0 HA LYS A 20 29.571 26.536 19.322 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.360 26.625 19.683 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.015 24.912 19.552 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.329 25.515 17.308 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.584 25.575 17.456 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.957 28.114 18.077 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.546 27.892 17.372 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.892 27.374 15.969 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.924 28.767 15.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.272 27.181 13.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.676 27.248 14.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.603 25.942 15.098 1.00 0.00 H new ATOM 317 N CYS A 21 28.920 24.139 19.666 1.00 0.00 N ATOM 318 CA CYS A 21 28.441 22.773 19.865 1.00 0.00 C ATOM 319 C CYS A 21 29.359 21.768 19.143 1.00 0.00 C ATOM 320 O CYS A 21 29.903 22.072 18.077 1.00 0.00 O ATOM 321 CB CYS A 21 26.987 22.719 19.387 1.00 0.00 C ATOM 322 SG CYS A 21 26.099 21.169 19.653 1.00 0.00 S ATOM 0 H CYS A 21 28.607 24.548 18.786 1.00 0.00 H new ATOM 0 HA CYS A 21 28.471 22.489 20.917 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.436 23.516 19.886 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.972 22.940 18.320 1.00 0.00 H new ATOM 327 N ILE A 22 29.558 20.582 19.725 1.00 0.00 N ATOM 328 CA ILE A 22 30.336 19.486 19.108 1.00 0.00 C ATOM 329 C ILE A 22 29.785 18.071 19.369 1.00 0.00 C ATOM 330 O ILE A 22 30.154 17.126 18.666 1.00 0.00 O ATOM 331 CB ILE A 22 31.813 19.611 19.550 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.746 19.071 18.449 1.00 0.00 C ATOM 333 CG2 ILE A 22 32.067 18.922 20.908 1.00 0.00 C ATOM 334 CD1 ILE A 22 34.203 19.503 18.636 1.00 0.00 C ATOM 0 H ILE A 22 29.184 20.346 20.644 1.00 0.00 H new ATOM 0 HA ILE A 22 30.248 19.605 18.028 1.00 0.00 H new ATOM 0 HB ILE A 22 32.036 20.668 19.695 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.694 17.982 18.438 1.00 0.00 H new ATOM 0 HG13 ILE A 22 32.392 19.417 17.478 1.00 0.00 H new ATOM 0 HG21 ILE A 22 33.116 19.033 21.182 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.442 19.383 21.673 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.823 17.863 20.830 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.811 19.092 17.830 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.265 20.591 18.618 1.00 0.00 H new ATOM 0 HD13 ILE A 22 34.572 19.134 19.593 1.00 0.00 H new ATOM 346 N GLY A 23 28.915 17.904 20.367 1.00 0.00 N ATOM 347 CA GLY A 23 28.400 16.615 20.832 1.00 0.00 C ATOM 348 C GLY A 23 28.611 16.427 22.337 1.00 0.00 C ATOM 349 O GLY A 23 29.689 16.038 22.785 1.00 0.00 O ATOM 0 H GLY A 23 28.536 18.692 20.893 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.337 16.544 20.603 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.897 15.809 20.292 1.00 0.00 H new ATOM 353 N GLU A 24 27.551 16.679 23.102 1.00 0.00 N ATOM 354 CA GLU A 24 27.432 16.506 24.561 1.00 0.00 C ATOM 355 C GLU A 24 28.436 17.316 25.423 1.00 0.00 C ATOM 356 O GLU A 24 28.675 16.979 26.585 1.00 0.00 O ATOM 357 CB GLU A 24 27.359 15.011 24.946 1.00 0.00 C ATOM 358 CG GLU A 24 26.683 14.024 23.969 1.00 0.00 C ATOM 359 CD GLU A 24 25.311 14.397 23.377 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.908 13.731 22.391 1.00 0.00 O ATOM 361 OE2 GLU A 24 24.620 15.341 23.834 1.00 0.00 O1- ATOM 0 H GLU A 24 26.686 17.036 22.696 1.00 0.00 H new ATOM 0 HA GLU A 24 26.478 16.965 24.820 1.00 0.00 H new ATOM 0 HB2 GLU A 24 28.378 14.663 25.114 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.837 14.941 25.900 1.00 0.00 H new ATOM 0 HG2 GLU A 24 27.369 13.859 23.138 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.573 13.070 24.485 1.00 0.00 H new ATOM 368 N GLU A 25 29.044 18.389 24.892 1.00 0.00 N ATOM 369 CA GLU A 25 29.937 19.308 25.631 1.00 0.00 C ATOM 370 C GLU A 25 30.089 20.678 24.942 1.00 0.00 C ATOM 371 O GLU A 25 30.391 20.755 23.750 1.00 0.00 O ATOM 372 CB GLU A 25 31.321 18.651 25.823 1.00 0.00 C ATOM 373 CG GLU A 25 32.411 19.514 26.493 1.00 0.00 C ATOM 374 CD GLU A 25 32.242 19.749 28.000 1.00 0.00 C ATOM 375 OE1 GLU A 25 33.247 20.084 28.672 1.00 0.00 O ATOM 376 OE2 GLU A 25 31.119 19.621 28.546 1.00 0.00 O1- ATOM 0 H GLU A 25 28.928 18.651 23.913 1.00 0.00 H new ATOM 0 HA GLU A 25 29.476 19.494 26.601 1.00 0.00 H new ATOM 0 HB2 GLU A 25 31.189 17.747 26.418 1.00 0.00 H new ATOM 0 HB3 GLU A 25 31.688 18.338 24.845 1.00 0.00 H new ATOM 0 HG2 GLU A 25 33.378 19.040 26.324 1.00 0.00 H new ATOM 0 HG3 GLU A 25 32.439 20.483 25.994 1.00 0.00 H new ATOM 383 N CYS A 26 29.924 21.767 25.692 1.00 0.00 N ATOM 384 CA CYS A 26 30.145 23.133 25.220 1.00 0.00 C ATOM 385 C CYS A 26 31.641 23.426 24.993 1.00 0.00 C ATOM 386 O CYS A 26 32.444 23.368 25.927 1.00 0.00 O ATOM 387 CB CYS A 26 29.505 24.086 26.241 1.00 0.00 C ATOM 388 SG CYS A 26 29.880 25.850 26.077 1.00 0.00 S ATOM 0 H CYS A 26 29.626 21.723 26.667 1.00 0.00 H new ATOM 0 HA CYS A 26 29.678 23.277 24.246 1.00 0.00 H new ATOM 0 HB2 CYS A 26 28.423 23.964 26.185 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.810 23.767 27.238 1.00 0.00 H new ATOM 393 N LYS A 27 32.017 23.754 23.751 1.00 0.00 N ATOM 394 CA LYS A 27 33.354 24.274 23.391 1.00 0.00 C ATOM 395 C LYS A 27 33.416 25.804 23.452 1.00 0.00 C ATOM 396 O LYS A 27 32.453 26.473 23.085 1.00 0.00 O ATOM 397 CB LYS A 27 33.750 23.768 21.992 1.00 0.00 C ATOM 398 CG LYS A 27 34.636 22.515 21.975 1.00 0.00 C ATOM 399 CD LYS A 27 34.116 21.297 22.752 1.00 0.00 C ATOM 400 CE LYS A 27 34.590 21.190 24.206 1.00 0.00 C ATOM 401 NZ LYS A 27 36.049 20.947 24.313 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.393 23.666 22.949 1.00 0.00 H new ATOM 0 HA LYS A 27 34.067 23.900 24.126 1.00 0.00 H new ATOM 0 HB2 LYS A 27 32.841 23.558 21.429 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.272 24.569 21.468 1.00 0.00 H new ATOM 0 HG2 LYS A 27 34.787 22.218 20.937 1.00 0.00 H new ATOM 0 HG3 LYS A 27 35.614 22.783 22.376 1.00 0.00 H new ATOM 0 HD2 LYS A 27 33.026 21.321 22.744 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.419 20.394 22.222 1.00 0.00 H new ATOM 0 HE2 LYS A 27 34.339 22.109 24.735 1.00 0.00 H new ATOM 0 HE3 LYS A 27 34.053 20.381 24.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 36.288 20.698 25.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 36.318 20.165 23.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 36.565 21.807 24.038 1.00 0.00 H new ATOM 415 N CYS A 28 34.573 26.338 23.849 1.00 0.00 N ATOM 416 CA CYS A 28 34.871 27.772 23.955 1.00 0.00 C ATOM 417 C CYS A 28 36.026 28.148 23.010 1.00 0.00 C ATOM 418 O CYS A 28 37.105 27.552 23.080 1.00 0.00 O ATOM 419 CB CYS A 28 35.139 28.137 25.417 1.00 0.00 C ATOM 420 SG CYS A 28 33.826 27.722 26.602 1.00 0.00 S ATOM 0 H CYS A 28 35.367 25.757 24.119 1.00 0.00 H new ATOM 0 HA CYS A 28 34.011 28.360 23.635 1.00 0.00 H new ATOM 0 HB2 CYS A 28 36.055 27.638 25.732 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.325 29.210 25.474 1.00 0.00 H new ATOM 425 N VAL A 29 35.804 29.122 22.119 1.00 0.00 N ATOM 426 CA VAL A 29 36.701 29.446 20.988 1.00 0.00 C ATOM 427 C VAL A 29 36.802 30.962 20.709 1.00 0.00 C ATOM 428 O VAL A 29 35.868 31.696 21.035 1.00 0.00 O ATOM 429 CB VAL A 29 36.264 28.693 19.712 1.00 0.00 C ATOM 430 CG1 VAL A 29 36.432 27.176 19.859 1.00 0.00 C ATOM 431 CG2 VAL A 29 34.811 28.972 19.312 1.00 0.00 C ATOM 0 H VAL A 29 34.981 29.723 22.159 1.00 0.00 H new ATOM 0 HA VAL A 29 37.697 29.114 21.281 1.00 0.00 H new ATOM 0 HB VAL A 29 36.922 29.072 18.930 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.114 26.684 18.940 1.00 0.00 H new ATOM 0 HG12 VAL A 29 37.479 26.943 20.051 1.00 0.00 H new ATOM 0 HG13 VAL A 29 35.823 26.821 20.690 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.569 28.413 18.408 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.146 28.664 20.119 1.00 0.00 H new ATOM 0 HG23 VAL A 29 34.684 30.038 19.124 1.00 0.00 H new ATOM 441 N PRO A 30 37.917 31.474 20.144 1.00 0.00 N ATOM 442 CA PRO A 30 38.125 32.913 19.930 1.00 0.00 C ATOM 443 C PRO A 30 37.137 33.604 18.973 1.00 0.00 C ATOM 444 O PRO A 30 36.570 32.984 18.068 1.00 0.00 O ATOM 445 CB PRO A 30 39.557 33.053 19.395 1.00 0.00 C ATOM 446 CG PRO A 30 40.263 31.803 19.910 1.00 0.00 C ATOM 447 CD PRO A 30 39.155 30.754 19.870 1.00 0.00 C ATOM 0 HA PRO A 30 37.953 33.419 20.880 1.00 0.00 H new ATOM 0 HB2 PRO A 30 39.574 33.102 18.306 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.034 33.962 19.762 1.00 0.00 H new ATOM 0 HG2 PRO A 30 41.107 31.525 19.279 1.00 0.00 H new ATOM 0 HG3 PRO A 30 40.652 31.944 20.919 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.115 30.264 18.897 1.00 0.00 H new ATOM 0 HD3 PRO A 30 39.327 29.975 20.613 1.00 0.00 H new ATOM 455 N TYR A 31 37.008 34.929 19.116 1.00 0.00 N ATOM 456 CA TYR A 31 36.300 35.797 18.161 1.00 0.00 C ATOM 457 C TYR A 31 36.962 35.758 16.769 1.00 0.00 C ATOM 458 O TYR A 31 38.177 35.541 16.670 1.00 0.00 O ATOM 459 CB TYR A 31 36.250 37.254 18.680 1.00 0.00 C ATOM 460 CG TYR A 31 35.762 37.454 20.109 1.00 0.00 C ATOM 461 CD1 TYR A 31 34.617 36.778 20.562 1.00 0.00 C ATOM 462 CD2 TYR A 31 36.450 38.313 20.992 1.00 0.00 C ATOM 463 CE1 TYR A 31 34.188 36.903 21.896 1.00 0.00 C ATOM 464 CE2 TYR A 31 36.015 38.457 22.327 1.00 0.00 C ATOM 465 CZ TYR A 31 34.885 37.745 22.784 1.00 0.00 C ATOM 466 OH TYR A 31 34.459 37.863 24.067 1.00 0.00 O ATOM 0 H TYR A 31 37.398 35.438 19.910 1.00 0.00 H new ATOM 0 HA TYR A 31 35.282 35.418 18.067 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.251 37.679 18.599 1.00 0.00 H new ATOM 0 HB3 TYR A 31 35.605 37.830 18.016 1.00 0.00 H new ATOM 0 HD1 TYR A 31 34.060 36.155 19.878 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.313 38.862 20.645 1.00 0.00 H new ATOM 0 HE1 TYR A 31 33.324 36.353 22.239 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.547 39.113 23.000 1.00 0.00 H new ATOM 0 HH TYR A 31 35.047 38.480 24.551 1.00 0.00 H new ATOM 476 N ASN A 32 36.187 36.027 15.714 1.00 0.00 N ATOM 477 CA ASN A 32 36.618 36.145 14.306 1.00 0.00 C ATOM 478 C ASN A 32 37.372 34.926 13.731 1.00 0.00 C ATOM 479 O ASN A 32 38.216 35.106 12.821 1.00 0.00 O ATOM 480 CB ASN A 32 37.375 37.487 14.125 1.00 0.00 C ATOM 481 CG ASN A 32 36.666 38.702 14.702 1.00 0.00 C ATOM 482 OD1 ASN A 32 35.491 38.950 14.461 1.00 0.00 O ATOM 483 ND2 ASN A 32 37.351 39.504 15.477 1.00 0.00 N ATOM 484 OXT ASN A 32 37.135 33.780 14.184 1.00 0.00 O1- ATOM 0 H ASN A 32 35.184 36.178 15.819 1.00 0.00 H new ATOM 0 HA ASN A 32 35.716 36.150 13.694 1.00 0.00 H new ATOM 0 HB2 ASN A 32 38.356 37.400 14.592 1.00 0.00 H new ATOM 0 HB3 ASN A 32 37.542 37.653 13.061 1.00 0.00 H new ATOM 0 HD21 ASN A 32 36.906 40.330 15.877 1.00 0.00 H new ATOM 0 HD22 ASN A 32 38.330 39.303 15.681 1.00 0.00 H new TER 491 ASN A 32