USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 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+ -145:sc= 1.04 (180deg=0.377) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.53) 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+ 178:sc= 0 (180deg=-0.0052) 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 Single : A 32 ASN : amide:sc= 0.884 K(o=0.88,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.257 14.071 24.081 1.00 0.00 N ATOM 2 CA ALA A 1 20.476 15.317 24.143 1.00 0.00 C ATOM 3 C ALA A 1 21.294 16.452 23.543 1.00 0.00 C ATOM 4 O ALA A 1 22.464 16.606 23.896 1.00 0.00 O ATOM 5 CB ALA A 1 20.057 15.640 25.583 1.00 0.00 C ATOM 0 H1 ALA A 1 20.618 13.269 23.907 1.00 0.00 H new ATOM 0 H2 ALA A 1 21.951 14.135 23.309 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.754 13.928 24.983 1.00 0.00 H new ATOM 0 HA ALA A 1 19.561 15.191 23.565 1.00 0.00 H new ATOM 0 HB1 ALA A 1 19.482 16.566 25.596 1.00 0.00 H new ATOM 0 HB2 ALA A 1 19.445 14.827 25.975 1.00 0.00 H new ATOM 0 HB3 ALA A 1 20.946 15.757 26.203 1.00 0.00 H new ATOM 13 N PHE A 2 20.707 17.243 22.638 1.00 0.00 N ATOM 14 CA PHE A 2 21.396 18.339 21.948 1.00 0.00 C ATOM 15 C PHE A 2 22.019 19.378 22.892 1.00 0.00 C ATOM 16 O PHE A 2 21.530 19.638 23.999 1.00 0.00 O ATOM 17 CB PHE A 2 20.441 19.041 20.967 1.00 0.00 C ATOM 18 CG PHE A 2 19.687 18.125 20.023 1.00 0.00 C ATOM 19 CD1 PHE A 2 20.340 17.058 19.379 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.309 18.322 19.810 1.00 0.00 C ATOM 21 CE1 PHE A 2 19.616 16.191 18.544 1.00 0.00 C ATOM 22 CE2 PHE A 2 17.591 17.462 18.967 1.00 0.00 C ATOM 23 CZ PHE A 2 18.244 16.395 18.328 1.00 0.00 C ATOM 0 H PHE A 2 19.731 17.139 22.361 1.00 0.00 H new ATOM 0 HA PHE A 2 22.221 17.874 21.409 1.00 0.00 H new ATOM 0 HB2 PHE A 2 19.716 19.618 21.542 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.016 19.752 20.374 1.00 0.00 H new ATOM 0 HD1 PHE A 2 21.399 16.905 19.527 1.00 0.00 H new ATOM 0 HD2 PHE A 2 17.802 19.141 20.299 1.00 0.00 H new ATOM 0 HE1 PHE A 2 20.118 15.363 18.066 1.00 0.00 H new ATOM 0 HE2 PHE A 2 16.534 17.620 18.809 1.00 0.00 H new ATOM 0 HZ PHE A 2 17.693 15.735 17.674 1.00 0.00 H new ATOM 33 N CYS A 3 23.084 20.010 22.401 1.00 0.00 N ATOM 34 CA CYS A 3 23.889 20.994 23.120 1.00 0.00 C ATOM 35 C CYS A 3 23.089 22.203 23.648 1.00 0.00 C ATOM 36 O CYS A 3 22.123 22.677 23.034 1.00 0.00 O ATOM 37 CB CYS A 3 25.008 21.451 22.176 1.00 0.00 C ATOM 38 SG CYS A 3 24.405 22.242 20.657 1.00 0.00 S ATOM 0 H CYS A 3 23.422 19.843 21.453 1.00 0.00 H new ATOM 0 HA CYS A 3 24.287 20.517 24.016 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.656 22.149 22.706 1.00 0.00 H new ATOM 0 HB3 CYS A 3 25.620 20.589 21.908 1.00 0.00 H new ATOM 43 N ASN A 4 23.530 22.733 24.791 1.00 0.00 N ATOM 44 CA ASN A 4 23.036 23.964 25.417 1.00 0.00 C ATOM 45 C ASN A 4 23.703 25.208 24.799 1.00 0.00 C ATOM 46 O ASN A 4 24.311 26.017 25.503 1.00 0.00 O ATOM 47 CB ASN A 4 23.248 23.868 26.941 1.00 0.00 C ATOM 48 CG ASN A 4 22.452 22.767 27.609 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.444 22.289 27.106 1.00 0.00 O ATOM 50 ND2 ASN A 4 22.870 22.319 28.763 1.00 0.00 N ATOM 0 H ASN A 4 24.276 22.296 25.332 1.00 0.00 H new ATOM 0 HA ASN A 4 21.968 24.075 25.228 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.308 23.707 27.140 1.00 0.00 H new ATOM 0 HB3 ASN A 4 22.980 24.822 27.395 1.00 0.00 H new ATOM 0 HD21 ASN A 4 22.357 21.576 29.238 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.709 22.712 29.189 1.00 0.00 H new ATOM 57 N LEU A 5 23.680 25.329 23.466 1.00 0.00 N ATOM 58 CA LEU A 5 24.377 26.394 22.733 1.00 0.00 C ATOM 59 C LEU A 5 23.990 27.800 23.216 1.00 0.00 C ATOM 60 O LEU A 5 24.869 28.652 23.343 1.00 0.00 O ATOM 61 CB LEU A 5 24.124 26.230 21.225 1.00 0.00 C ATOM 62 CG LEU A 5 24.793 27.296 20.333 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.311 27.358 20.512 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.504 26.972 18.870 1.00 0.00 C ATOM 0 H LEU A 5 23.172 24.685 22.860 1.00 0.00 H new ATOM 0 HA LEU A 5 25.444 26.294 22.933 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.478 25.246 20.917 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.049 26.252 21.048 1.00 0.00 H new ATOM 0 HG LEU A 5 24.380 28.261 20.628 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.723 28.126 19.858 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.546 27.600 21.549 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.747 26.392 20.257 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.973 27.721 18.232 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.905 25.987 18.629 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.427 26.976 18.702 1.00 0.00 H new ATOM 76 N ARG A 6 22.715 28.044 23.547 1.00 0.00 N ATOM 77 CA ARG A 6 22.229 29.368 23.973 1.00 0.00 C ATOM 78 C ARG A 6 22.830 29.806 25.318 1.00 0.00 C ATOM 79 O ARG A 6 23.265 30.955 25.418 1.00 0.00 O ATOM 80 CB ARG A 6 20.688 29.353 23.963 1.00 0.00 C ATOM 81 CG ARG A 6 20.078 30.759 24.078 1.00 0.00 C ATOM 82 CD ARG A 6 18.559 30.757 23.856 1.00 0.00 C ATOM 83 NE ARG A 6 17.842 30.081 24.950 1.00 0.00 N ATOM 84 CZ ARG A 6 16.540 29.937 25.086 1.00 0.00 C ATOM 85 NH1 ARG A 6 15.673 30.348 24.213 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.060 29.355 26.138 1.00 0.00 N ATOM 0 H ARG A 6 21.988 27.329 23.528 1.00 0.00 H new ATOM 0 HA ARG A 6 22.569 30.127 23.268 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.340 28.885 23.042 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.330 28.738 24.788 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.298 31.168 25.064 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.548 31.417 23.348 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.204 31.784 23.770 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.331 30.261 22.912 1.00 0.00 H new ATOM 0 HE ARG A 6 18.420 29.678 25.687 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.988 30.813 23.362 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.677 30.206 24.378 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.690 29.008 26.861 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.052 29.243 26.244 1.00 0.00 H new ATOM 100 N ARG A 7 22.950 28.890 26.292 1.00 0.00 N ATOM 101 CA ARG A 7 23.704 29.075 27.554 1.00 0.00 C ATOM 102 C ARG A 7 25.215 29.125 27.312 1.00 0.00 C ATOM 103 O ARG A 7 25.901 29.962 27.885 1.00 0.00 O ATOM 104 CB ARG A 7 23.344 27.935 28.531 1.00 0.00 C ATOM 105 CG ARG A 7 24.244 27.790 29.776 1.00 0.00 C ATOM 106 CD ARG A 7 24.248 28.995 30.728 1.00 0.00 C ATOM 107 NE ARG A 7 23.043 29.030 31.575 1.00 0.00 N ATOM 108 CZ ARG A 7 22.865 29.749 32.667 1.00 0.00 C ATOM 109 NH1 ARG A 7 23.732 30.604 33.129 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.785 29.596 33.364 1.00 0.00 N ATOM 0 H ARG A 7 22.514 27.970 26.226 1.00 0.00 H new ATOM 0 HA ARG A 7 23.421 30.034 27.989 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.318 28.084 28.867 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.366 26.994 27.981 1.00 0.00 H new ATOM 0 HG2 ARG A 7 23.926 26.909 30.333 1.00 0.00 H new ATOM 0 HG3 ARG A 7 25.266 27.606 29.445 1.00 0.00 H new ATOM 0 HD2 ARG A 7 25.135 28.955 31.360 1.00 0.00 H new ATOM 0 HD3 ARG A 7 24.311 29.916 30.148 1.00 0.00 H new ATOM 0 HE ARG A 7 22.265 28.436 31.287 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.615 30.751 32.639 1.00 0.00 H new ATOM 0 HH12 ARG A 7 23.528 31.127 33.981 1.00 0.00 H new ATOM 0 HH21 ARG A 7 21.078 28.923 33.068 1.00 0.00 H new ATOM 0 HH22 ARG A 7 21.641 30.149 34.209 1.00 0.00 H new ATOM 124 N CYS A 8 25.753 28.248 26.474 1.00 0.00 N ATOM 125 CA CYS A 8 27.187 28.146 26.184 1.00 0.00 C ATOM 126 C CYS A 8 27.749 29.411 25.534 1.00 0.00 C ATOM 127 O CYS A 8 28.782 29.918 25.968 1.00 0.00 O ATOM 128 CB CYS A 8 27.365 26.917 25.289 1.00 0.00 C ATOM 129 SG CYS A 8 29.018 26.552 24.655 1.00 0.00 S ATOM 0 H CYS A 8 25.193 27.567 25.961 1.00 0.00 H new ATOM 0 HA CYS A 8 27.751 28.039 27.111 1.00 0.00 H new ATOM 0 HB2 CYS A 8 27.023 26.046 25.848 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.698 27.029 24.434 1.00 0.00 H new ATOM 134 N GLU A 9 27.050 29.994 24.563 1.00 0.00 N ATOM 135 CA GLU A 9 27.517 31.209 23.891 1.00 0.00 C ATOM 136 C GLU A 9 27.505 32.460 24.789 1.00 0.00 C ATOM 137 O GLU A 9 28.184 33.434 24.463 1.00 0.00 O ATOM 138 CB GLU A 9 26.769 31.404 22.569 1.00 0.00 C ATOM 139 CG GLU A 9 25.349 31.955 22.691 1.00 0.00 C ATOM 140 CD GLU A 9 24.701 32.222 21.328 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.365 32.114 20.265 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.499 32.593 21.343 1.00 0.00 O1- ATOM 0 H GLU A 9 26.155 29.645 24.221 1.00 0.00 H new ATOM 0 HA GLU A 9 28.573 31.066 23.660 1.00 0.00 H new ATOM 0 HB2 GLU A 9 27.349 32.079 21.940 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.725 30.445 22.052 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.735 31.247 23.248 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.371 32.881 23.266 1.00 0.00 H new ATOM 149 N LEU A 10 26.786 32.442 25.917 1.00 0.00 N ATOM 150 CA LEU A 10 26.891 33.464 26.974 1.00 0.00 C ATOM 151 C LEU A 10 27.818 33.023 28.127 1.00 0.00 C ATOM 152 O LEU A 10 28.466 33.862 28.744 1.00 0.00 O ATOM 153 CB LEU A 10 25.495 33.961 27.412 1.00 0.00 C ATOM 154 CG LEU A 10 24.564 33.002 28.182 1.00 0.00 C ATOM 155 CD1 LEU A 10 24.891 32.893 29.675 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.118 33.487 28.080 1.00 0.00 C ATOM 0 H LEU A 10 26.106 31.711 26.127 1.00 0.00 H new ATOM 0 HA LEU A 10 27.389 34.339 26.557 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.641 34.845 28.032 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.965 34.284 26.516 1.00 0.00 H new ATOM 0 HG LEU A 10 24.709 32.025 27.722 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.195 32.202 30.150 1.00 0.00 H new ATOM 0 HD12 LEU A 10 25.910 32.525 29.798 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.801 33.875 30.140 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.466 32.805 28.626 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.038 34.486 28.508 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.817 33.516 27.033 1.00 0.00 H new ATOM 168 N SER A 11 27.973 31.724 28.386 1.00 0.00 N ATOM 169 CA SER A 11 28.857 31.177 29.428 1.00 0.00 C ATOM 170 C SER A 11 30.329 31.352 29.049 1.00 0.00 C ATOM 171 O SER A 11 31.103 31.942 29.807 1.00 0.00 O ATOM 172 CB SER A 11 28.534 29.697 29.676 1.00 0.00 C ATOM 173 OG SER A 11 29.430 29.151 30.625 1.00 0.00 O ATOM 0 H SER A 11 27.476 31.001 27.866 1.00 0.00 H new ATOM 0 HA SER A 11 28.682 31.732 30.350 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.509 29.596 30.034 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.601 29.141 28.741 1.00 0.00 H new ATOM 0 HG SER A 11 29.212 28.207 30.775 1.00 0.00 H new ATOM 179 N CYS A 12 30.701 30.949 27.831 1.00 0.00 N ATOM 180 CA CYS A 12 32.045 31.136 27.285 1.00 0.00 C ATOM 181 C CYS A 12 32.391 32.620 27.100 1.00 0.00 C ATOM 182 O CYS A 12 33.556 33.003 27.240 1.00 0.00 O ATOM 183 CB CYS A 12 32.133 30.397 25.948 1.00 0.00 C ATOM 184 SG CYS A 12 31.842 28.613 26.059 1.00 0.00 S ATOM 0 H CYS A 12 30.066 30.476 27.188 1.00 0.00 H new ATOM 0 HA CYS A 12 32.769 30.731 27.992 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.407 30.829 25.259 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.120 30.566 25.518 1.00 0.00 H new ATOM 189 N ARG A 13 31.367 33.466 26.895 1.00 0.00 N ATOM 190 CA ARG A 13 31.538 34.931 26.790 1.00 0.00 C ATOM 191 C ARG A 13 32.116 35.529 28.075 1.00 0.00 C ATOM 192 O ARG A 13 32.855 36.510 28.010 1.00 0.00 O ATOM 193 CB ARG A 13 30.206 35.601 26.407 1.00 0.00 C ATOM 194 CG ARG A 13 30.349 37.095 26.051 1.00 0.00 C ATOM 195 CD ARG A 13 29.002 37.734 25.689 1.00 0.00 C ATOM 196 NE ARG A 13 28.092 37.757 26.851 1.00 0.00 N ATOM 197 CZ ARG A 13 26.784 37.599 26.847 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.065 37.485 25.772 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.149 37.542 27.974 1.00 0.00 N ATOM 0 H ARG A 13 30.400 33.158 26.797 1.00 0.00 H new ATOM 0 HA ARG A 13 32.260 35.128 25.998 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.774 35.073 25.557 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.505 35.499 27.236 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.787 37.628 26.895 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.038 37.203 25.213 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.164 38.751 25.330 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.540 37.178 24.873 1.00 0.00 H new ATOM 0 HE ARG A 13 28.525 37.913 27.761 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.510 37.516 24.855 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.055 37.365 25.845 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.661 37.619 28.853 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.136 37.420 27.983 1.00 0.00 H new ATOM 213 N SER A 14 31.885 34.892 29.228 1.00 0.00 N ATOM 214 CA SER A 14 32.490 35.284 30.502 1.00 0.00 C ATOM 215 C SER A 14 34.026 35.319 30.424 1.00 0.00 C ATOM 216 O SER A 14 34.648 36.317 30.788 1.00 0.00 O ATOM 217 CB SER A 14 32.014 34.343 31.620 1.00 0.00 C ATOM 218 OG SER A 14 32.387 34.841 32.891 1.00 0.00 O ATOM 0 H SER A 14 31.268 34.083 29.302 1.00 0.00 H new ATOM 0 HA SER A 14 32.164 36.299 30.731 1.00 0.00 H new ATOM 0 HB2 SER A 14 30.931 34.233 31.572 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.442 33.351 31.473 1.00 0.00 H new ATOM 0 HG SER A 14 32.073 34.228 33.588 1.00 0.00 H new ATOM 224 N LEU A 15 34.631 34.285 29.831 1.00 0.00 N ATOM 225 CA LEU A 15 36.084 34.150 29.611 1.00 0.00 C ATOM 226 C LEU A 15 36.585 34.849 28.329 1.00 0.00 C ATOM 227 O LEU A 15 37.773 34.771 28.000 1.00 0.00 O ATOM 228 CB LEU A 15 36.445 32.649 29.592 1.00 0.00 C ATOM 229 CG LEU A 15 36.001 31.844 30.831 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.422 30.384 30.672 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.600 32.383 32.131 1.00 0.00 C ATOM 0 H LEU A 15 34.107 33.486 29.476 1.00 0.00 H new ATOM 0 HA LEU A 15 36.589 34.657 30.433 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.998 32.197 28.707 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.526 32.554 29.487 1.00 0.00 H new ATOM 0 HG LEU A 15 34.917 31.936 30.896 1.00 0.00 H new ATOM 0 HD11 LEU A 15 36.107 29.817 31.548 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.953 29.965 29.781 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.506 30.327 30.573 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.254 31.779 32.969 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.688 32.338 32.076 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.286 33.417 32.275 1.00 0.00 H new ATOM 243 N GLY A 16 35.686 35.502 27.581 1.00 0.00 N ATOM 244 CA GLY A 16 35.960 36.151 26.293 1.00 0.00 C ATOM 245 C GLY A 16 36.052 35.201 25.092 1.00 0.00 C ATOM 246 O GLY A 16 36.431 35.632 24.000 1.00 0.00 O ATOM 0 H GLY A 16 34.712 35.596 27.867 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.176 36.883 26.098 1.00 0.00 H new ATOM 0 HA3 GLY A 16 36.897 36.702 26.373 1.00 0.00 H new ATOM 250 N LEU A 17 35.715 33.922 25.278 1.00 0.00 N ATOM 251 CA LEU A 17 35.702 32.891 24.235 1.00 0.00 C ATOM 252 C LEU A 17 34.330 32.803 23.554 1.00 0.00 C ATOM 253 O LEU A 17 33.300 33.130 24.151 1.00 0.00 O ATOM 254 CB LEU A 17 36.077 31.527 24.849 1.00 0.00 C ATOM 255 CG LEU A 17 37.473 31.456 25.487 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.729 30.098 26.140 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.604 31.717 24.488 1.00 0.00 C ATOM 0 H LEU A 17 35.434 33.563 26.190 1.00 0.00 H new ATOM 0 HA LEU A 17 36.435 33.164 23.476 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.336 31.272 25.607 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.012 30.767 24.071 1.00 0.00 H new ATOM 0 HG LEU A 17 37.476 32.245 26.239 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.726 30.088 26.580 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.987 29.923 26.919 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.656 29.313 25.387 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.564 31.653 25.000 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.566 30.972 23.693 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.488 32.712 24.059 1.00 0.00 H new ATOM 269 N LEU A 18 34.301 32.310 22.318 1.00 0.00 N ATOM 270 CA LEU A 18 33.067 31.952 21.627 1.00 0.00 C ATOM 271 C LEU A 18 32.568 30.602 22.152 1.00 0.00 C ATOM 272 O LEU A 18 33.366 29.691 22.375 1.00 0.00 O ATOM 273 CB LEU A 18 33.259 31.882 20.101 1.00 0.00 C ATOM 274 CG LEU A 18 33.698 33.160 19.366 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.858 34.383 19.735 1.00 0.00 C ATOM 276 CD2 LEU A 18 35.178 33.489 19.563 1.00 0.00 C ATOM 0 H LEU A 18 35.142 32.147 21.764 1.00 0.00 H new ATOM 0 HA LEU A 18 32.330 32.730 21.827 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.997 31.108 19.893 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.318 31.551 19.661 1.00 0.00 H new ATOM 0 HG LEU A 18 33.533 32.931 18.313 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.218 35.251 19.183 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.814 34.198 19.480 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.942 34.573 20.805 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.423 34.401 19.019 1.00 0.00 H new ATOM 0 HD22 LEU A 18 35.380 33.634 20.624 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.787 32.667 19.186 1.00 0.00 H new ATOM 288 N GLY A 19 31.254 30.460 22.311 1.00 0.00 N ATOM 289 CA GLY A 19 30.616 29.171 22.603 1.00 0.00 C ATOM 290 C GLY A 19 30.142 28.485 21.322 1.00 0.00 C ATOM 291 O GLY A 19 29.197 28.973 20.695 1.00 0.00 O ATOM 0 H GLY A 19 30.596 31.236 22.241 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.320 28.524 23.126 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.769 29.325 23.271 1.00 0.00 H new ATOM 295 N LYS A 20 30.797 27.383 20.927 1.00 0.00 N ATOM 296 CA LYS A 20 30.516 26.620 19.694 1.00 0.00 C ATOM 297 C LYS A 20 30.032 25.200 19.983 1.00 0.00 C ATOM 298 O LYS A 20 30.711 24.434 20.670 1.00 0.00 O ATOM 299 CB LYS A 20 31.767 26.569 18.791 1.00 0.00 C ATOM 300 CG LYS A 20 31.749 27.624 17.676 1.00 0.00 C ATOM 301 CD LYS A 20 31.887 29.074 18.151 1.00 0.00 C ATOM 302 CE LYS A 20 32.083 30.023 16.964 1.00 0.00 C ATOM 303 NZ LYS A 20 30.878 30.106 16.107 1.00 0.00 N1+ ATOM 0 H LYS A 20 31.561 26.983 21.471 1.00 0.00 H new ATOM 0 HA LYS A 20 29.712 27.144 19.178 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.656 26.713 19.404 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.845 25.578 18.344 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.559 27.408 16.979 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.816 27.527 17.120 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.997 29.364 18.710 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.733 29.158 18.833 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.332 31.018 17.334 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.929 29.684 16.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.046 30.785 15.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.673 29.169 15.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.068 30.422 16.677 1.00 0.00 H new ATOM 317 N CYS A 21 28.880 24.841 19.416 1.00 0.00 N ATOM 318 CA CYS A 21 28.311 23.496 19.502 1.00 0.00 C ATOM 319 C CYS A 21 28.934 22.533 18.476 1.00 0.00 C ATOM 320 O CYS A 21 29.068 22.866 17.291 1.00 0.00 O ATOM 321 CB CYS A 21 26.792 23.589 19.342 1.00 0.00 C ATOM 322 SG CYS A 21 25.922 22.004 19.330 1.00 0.00 S ATOM 0 H CYS A 21 28.306 25.488 18.875 1.00 0.00 H new ATOM 0 HA CYS A 21 28.546 23.078 20.481 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.394 24.198 20.153 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.572 24.113 18.412 1.00 0.00 H new ATOM 327 N ILE A 22 29.271 21.324 18.933 1.00 0.00 N ATOM 328 CA ILE A 22 29.713 20.196 18.094 1.00 0.00 C ATOM 329 C ILE A 22 28.501 19.354 17.644 1.00 0.00 C ATOM 330 O ILE A 22 28.439 18.936 16.486 1.00 0.00 O ATOM 331 CB ILE A 22 30.772 19.368 18.865 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.022 20.234 19.172 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.177 18.104 18.082 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.006 19.593 20.161 1.00 0.00 C ATOM 0 H ILE A 22 29.245 21.091 19.926 1.00 0.00 H new ATOM 0 HA ILE A 22 30.185 20.565 17.184 1.00 0.00 H new ATOM 0 HB ILE A 22 30.323 19.051 19.806 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.545 20.440 18.238 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.695 21.194 19.573 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.921 17.546 18.651 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.299 17.478 17.922 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.598 18.392 17.119 1.00 0.00 H new ATOM 0 HD11 ILE A 22 33.851 20.263 20.320 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.502 19.413 21.110 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.365 18.647 19.755 1.00 0.00 H new ATOM 346 N GLY A 23 27.520 19.159 18.532 1.00 0.00 N ATOM 347 CA GLY A 23 26.218 18.548 18.238 1.00 0.00 C ATOM 348 C GLY A 23 25.443 18.174 19.507 1.00 0.00 C ATOM 349 O GLY A 23 24.338 18.666 19.748 1.00 0.00 O ATOM 0 H GLY A 23 27.614 19.432 19.510 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.622 19.240 17.643 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.368 17.655 17.632 1.00 0.00 H new ATOM 353 N GLU A 24 26.031 17.318 20.337 1.00 0.00 N ATOM 354 CA GLU A 24 25.532 16.973 21.676 1.00 0.00 C ATOM 355 C GLU A 24 26.146 17.885 22.751 1.00 0.00 C ATOM 356 O GLU A 24 25.512 18.135 23.771 1.00 0.00 O ATOM 357 CB GLU A 24 25.853 15.500 21.993 1.00 0.00 C ATOM 358 CG GLU A 24 25.278 14.482 20.992 1.00 0.00 C ATOM 359 CD GLU A 24 23.759 14.321 21.102 1.00 0.00 C ATOM 360 OE1 GLU A 24 23.026 14.705 20.156 1.00 0.00 O ATOM 361 OE2 GLU A 24 23.280 13.741 22.110 1.00 0.00 O1- ATOM 0 H GLU A 24 26.892 16.828 20.096 1.00 0.00 H new ATOM 0 HA GLU A 24 24.452 17.119 21.683 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.936 15.379 22.031 1.00 0.00 H new ATOM 0 HB3 GLU A 24 25.471 15.266 22.987 1.00 0.00 H new ATOM 0 HG2 GLU A 24 25.531 14.795 19.979 1.00 0.00 H new ATOM 0 HG3 GLU A 24 25.752 13.514 21.155 1.00 0.00 H new ATOM 368 N GLU A 25 27.359 18.403 22.536 1.00 0.00 N ATOM 369 CA GLU A 25 28.128 19.198 23.511 1.00 0.00 C ATOM 370 C GLU A 25 28.618 20.535 22.914 1.00 0.00 C ATOM 371 O GLU A 25 28.654 20.702 21.688 1.00 0.00 O ATOM 372 CB GLU A 25 29.298 18.354 24.061 1.00 0.00 C ATOM 373 CG GLU A 25 28.811 17.109 24.829 1.00 0.00 C ATOM 374 CD GLU A 25 29.944 16.203 25.334 1.00 0.00 C ATOM 375 OE1 GLU A 25 31.073 16.201 24.784 1.00 0.00 O ATOM 376 OE2 GLU A 25 29.699 15.398 26.270 1.00 0.00 O1- ATOM 0 H GLU A 25 27.853 18.279 21.652 1.00 0.00 H new ATOM 0 HA GLU A 25 27.467 19.461 24.337 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.937 18.042 23.235 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.908 18.970 24.721 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.211 17.431 25.680 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.157 16.527 24.180 1.00 0.00 H new ATOM 383 N CYS A 26 29.002 21.493 23.770 1.00 0.00 N ATOM 384 CA CYS A 26 29.438 22.836 23.369 1.00 0.00 C ATOM 385 C CYS A 26 30.692 23.306 24.127 1.00 0.00 C ATOM 386 O CYS A 26 30.778 23.171 25.347 1.00 0.00 O ATOM 387 CB CYS A 26 28.258 23.805 23.525 1.00 0.00 C ATOM 388 SG CYS A 26 28.558 25.507 22.971 1.00 0.00 S ATOM 0 H CYS A 26 29.018 21.352 24.780 1.00 0.00 H new ATOM 0 HA CYS A 26 29.741 22.810 22.322 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.409 23.406 22.970 1.00 0.00 H new ATOM 0 HB3 CYS A 26 27.969 23.830 24.576 1.00 0.00 H new ATOM 393 N LYS A 27 31.679 23.839 23.394 1.00 0.00 N ATOM 394 CA LYS A 27 33.009 24.229 23.891 1.00 0.00 C ATOM 395 C LYS A 27 33.274 25.732 23.778 1.00 0.00 C ATOM 396 O LYS A 27 32.796 26.389 22.853 1.00 0.00 O ATOM 397 CB LYS A 27 34.079 23.433 23.117 1.00 0.00 C ATOM 398 CG LYS A 27 34.102 21.928 23.440 1.00 0.00 C ATOM 399 CD LYS A 27 34.516 21.670 24.898 1.00 0.00 C ATOM 400 CE LYS A 27 33.353 21.116 25.720 1.00 0.00 C ATOM 401 NZ LYS A 27 33.619 21.209 27.172 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.569 24.018 22.396 1.00 0.00 H new ATOM 0 HA LYS A 27 33.051 23.995 24.955 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.909 23.561 22.048 1.00 0.00 H new ATOM 0 HB3 LYS A 27 35.060 23.855 23.336 1.00 0.00 H new ATOM 0 HG2 LYS A 27 33.115 21.501 23.260 1.00 0.00 H new ATOM 0 HG3 LYS A 27 34.796 21.421 22.769 1.00 0.00 H new ATOM 0 HD2 LYS A 27 35.348 20.966 24.922 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.871 22.598 25.346 1.00 0.00 H new ATOM 0 HE2 LYS A 27 32.443 21.666 25.480 1.00 0.00 H new ATOM 0 HE3 LYS A 27 33.178 20.075 25.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 32.809 20.824 27.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 34.474 20.664 27.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 33.762 22.205 27.436 1.00 0.00 H new ATOM 415 N CYS A 28 34.094 26.242 24.696 1.00 0.00 N ATOM 416 CA CYS A 28 34.639 27.600 24.693 1.00 0.00 C ATOM 417 C CYS A 28 35.935 27.631 23.875 1.00 0.00 C ATOM 418 O CYS A 28 36.872 26.886 24.169 1.00 0.00 O ATOM 419 CB CYS A 28 34.842 28.062 26.139 1.00 0.00 C ATOM 420 SG CYS A 28 33.381 27.932 27.209 1.00 0.00 S ATOM 0 H CYS A 28 34.411 25.696 25.497 1.00 0.00 H new ATOM 0 HA CYS A 28 33.945 28.295 24.220 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.648 27.476 26.580 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.172 29.101 26.128 1.00 0.00 H new ATOM 425 N VAL A 29 35.994 28.483 22.852 1.00 0.00 N ATOM 426 CA VAL A 29 37.053 28.486 21.825 1.00 0.00 C ATOM 427 C VAL A 29 37.389 29.907 21.331 1.00 0.00 C ATOM 428 O VAL A 29 36.536 30.794 21.397 1.00 0.00 O ATOM 429 CB VAL A 29 36.661 27.584 20.634 1.00 0.00 C ATOM 430 CG1 VAL A 29 36.659 26.097 21.012 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.284 27.926 20.048 1.00 0.00 C ATOM 0 H VAL A 29 35.294 29.210 22.705 1.00 0.00 H new ATOM 0 HA VAL A 29 37.951 28.086 22.296 1.00 0.00 H new ATOM 0 HB VAL A 29 37.425 27.776 19.881 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.378 25.501 20.144 1.00 0.00 H new ATOM 0 HG12 VAL A 29 37.655 25.805 21.345 1.00 0.00 H new ATOM 0 HG13 VAL A 29 35.943 25.927 21.816 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.067 27.257 19.215 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.521 27.807 20.817 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.285 28.957 19.695 1.00 0.00 H new ATOM 441 N PRO A 30 38.622 30.161 20.853 1.00 0.00 N ATOM 442 CA PRO A 30 39.050 31.478 20.373 1.00 0.00 C ATOM 443 C PRO A 30 38.555 31.790 18.947 1.00 0.00 C ATOM 444 O PRO A 30 38.026 30.922 18.235 1.00 0.00 O ATOM 445 CB PRO A 30 40.581 31.428 20.441 1.00 0.00 C ATOM 446 CG PRO A 30 40.892 29.965 20.132 1.00 0.00 C ATOM 447 CD PRO A 30 39.738 29.219 20.798 1.00 0.00 C ATOM 0 HA PRO A 30 38.627 32.278 20.980 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.039 32.100 19.715 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.951 31.720 21.424 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.927 29.778 19.059 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.857 29.663 20.540 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.469 28.330 20.228 1.00 0.00 H new ATOM 0 HD3 PRO A 30 40.016 28.885 21.798 1.00 0.00 H new ATOM 455 N TYR A 31 38.768 33.032 18.499 1.00 0.00 N ATOM 456 CA TYR A 31 38.563 33.420 17.099 1.00 0.00 C ATOM 457 C TYR A 31 39.563 32.728 16.159 1.00 0.00 C ATOM 458 O TYR A 31 40.721 32.468 16.509 1.00 0.00 O ATOM 459 CB TYR A 31 38.683 34.945 16.927 1.00 0.00 C ATOM 460 CG TYR A 31 37.535 35.764 17.484 1.00 0.00 C ATOM 461 CD1 TYR A 31 36.325 35.854 16.764 1.00 0.00 C ATOM 462 CD2 TYR A 31 37.685 36.472 18.695 1.00 0.00 C ATOM 463 CE1 TYR A 31 35.262 36.635 17.259 1.00 0.00 C ATOM 464 CE2 TYR A 31 36.625 37.256 19.190 1.00 0.00 C ATOM 465 CZ TYR A 31 35.409 37.331 18.478 1.00 0.00 C ATOM 466 OH TYR A 31 34.395 38.095 18.963 1.00 0.00 O ATOM 0 H TYR A 31 39.087 33.796 19.095 1.00 0.00 H new ATOM 0 HA TYR A 31 37.556 33.100 16.831 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.605 35.274 17.406 1.00 0.00 H new ATOM 0 HB3 TYR A 31 38.779 35.165 15.864 1.00 0.00 H new ATOM 0 HD1 TYR A 31 36.213 35.323 15.830 1.00 0.00 H new ATOM 0 HD2 TYR A 31 38.614 36.413 19.243 1.00 0.00 H new ATOM 0 HE1 TYR A 31 34.336 36.701 16.707 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.743 37.800 20.115 1.00 0.00 H new ATOM 0 HH TYR A 31 34.668 38.501 19.812 1.00 0.00 H new ATOM 476 N ASN A 32 39.135 32.510 14.917 1.00 0.00 N ATOM 477 CA ASN A 32 39.971 32.093 13.786 1.00 0.00 C ATOM 478 C ASN A 32 39.651 32.966 12.574 1.00 0.00 C ATOM 479 O ASN A 32 40.377 33.971 12.408 1.00 0.00 O ATOM 480 CB ASN A 32 39.928 30.555 13.578 1.00 0.00 C ATOM 481 CG ASN A 32 38.573 29.882 13.709 1.00 0.00 C ATOM 482 OD1 ASN A 32 38.387 28.957 14.491 1.00 0.00 O ATOM 483 ND2 ASN A 32 37.604 30.337 12.961 1.00 0.00 N ATOM 484 OXT ASN A 32 38.643 32.717 11.871 1.00 0.00 O1- ATOM 0 H ASN A 32 38.155 32.623 14.657 1.00 0.00 H new ATOM 0 HA ASN A 32 41.027 32.269 13.991 1.00 0.00 H new ATOM 0 HB2 ASN A 32 40.321 30.336 12.585 1.00 0.00 H new ATOM 0 HB3 ASN A 32 40.606 30.096 14.298 1.00 0.00 H new ATOM 0 HD21 ASN A 32 36.674 29.922 13.022 1.00 0.00 H new ATOM 0 HD22 ASN A 32 37.777 31.108 12.316 1.00 0.00 H new TER 491 ASN A 32