USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 362 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 Set 1.1: A 37 THR OG1 : rot 180:sc= 0.126 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -108:sc= 0.134 (180deg=0) USER MOD Set 2.1: A 2 HIS : no HD1:sc= 0.374 K(o=0.37,f=-3.7!) USER MOD Set 2.2: A 4 MET CE :methyl -147:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 175:sc= -0.0201 (180deg=-0.0343) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 1.18 K(o=1.2,f=0) USER MOD Single : A 8 GLN : amide:sc= 2.21 K(o=2.2,f=-5.8!) USER MOD Single : A 14 ASN : amide:sc= 1.06 K(o=1.1,f=-0.076) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 157:sc= 1.21 (180deg=0.886) USER MOD Single : A 24 HIS : no HD1:sc= -0.365 X(o=-0.37,f=-0.05) USER MOD Single : A 26 LYS NZ :NH3+ 170:sc= 1.23 (180deg=1.15) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0.504 (180deg=0.492) USER MOD Single : A 35 HIS : no HD1:sc= -0.607 X(o=-0.61,f=-0.55) USER MOD Single : A 40 LYS NZ :NH3+ 169:sc=-0.00122 (180deg=-0.127) USER MOD Single : A 46 SER OG : rot -104:sc= 1.24 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 18.651 18.409 25.983 1.00 0.00 N ATOM 2 CA VAL A 1 20.081 18.498 26.365 1.00 0.00 C ATOM 3 C VAL A 1 20.292 19.161 27.721 1.00 0.00 C ATOM 4 O VAL A 1 19.704 20.207 27.989 1.00 0.00 O ATOM 5 CB VAL A 1 20.933 19.229 25.317 1.00 0.00 C ATOM 6 CG1 VAL A 1 21.223 18.301 24.138 1.00 0.00 C ATOM 7 CG2 VAL A 1 20.323 20.537 24.796 1.00 0.00 C ATOM 0 H1 VAL A 1 18.572 18.028 25.018 1.00 0.00 H new ATOM 0 H2 VAL A 1 18.153 17.780 26.645 1.00 0.00 H new ATOM 0 H3 VAL A 1 18.223 19.356 26.017 1.00 0.00 H new ATOM 0 HA VAL A 1 20.411 17.461 26.426 1.00 0.00 H new ATOM 0 HB VAL A 1 21.852 19.507 25.833 1.00 0.00 H new ATOM 0 HG11 VAL A 1 21.828 18.828 23.400 1.00 0.00 H new ATOM 0 HG12 VAL A 1 21.765 17.423 24.491 1.00 0.00 H new ATOM 0 HG13 VAL A 1 20.284 17.989 23.681 1.00 0.00 H new ATOM 0 HG21 VAL A 1 20.993 20.983 24.061 1.00 0.00 H new ATOM 0 HG22 VAL A 1 19.360 20.329 24.330 1.00 0.00 H new ATOM 0 HG23 VAL A 1 20.182 21.229 25.626 1.00 0.00 H new ATOM 19 N HIS A 2 21.171 18.594 28.553 1.00 0.00 N ATOM 20 CA HIS A 2 21.620 19.116 29.851 1.00 0.00 C ATOM 21 C HIS A 2 22.629 20.279 29.751 1.00 0.00 C ATOM 22 O HIS A 2 23.225 20.518 28.695 1.00 0.00 O ATOM 23 CB HIS A 2 22.236 17.927 30.601 1.00 0.00 C ATOM 24 CG HIS A 2 21.998 17.925 32.081 1.00 0.00 C ATOM 25 ND1 HIS A 2 22.120 19.010 32.948 1.00 0.00 N ATOM 26 CD2 HIS A 2 21.626 16.825 32.787 1.00 0.00 C ATOM 27 CE1 HIS A 2 21.866 18.518 34.175 1.00 0.00 C ATOM 28 NE2 HIS A 2 21.560 17.212 34.109 1.00 0.00 N ATOM 0 H HIS A 2 21.616 17.705 28.326 1.00 0.00 H new ATOM 0 HA HIS A 2 20.766 19.545 30.375 1.00 0.00 H new ATOM 0 HB2 HIS A 2 21.835 17.004 30.182 1.00 0.00 H new ATOM 0 HB3 HIS A 2 23.311 17.919 30.420 1.00 0.00 H new ATOM 0 HD2 HIS A 2 21.422 15.841 32.391 1.00 0.00 H new ATOM 0 HE1 HIS A 2 21.903 19.095 35.087 1.00 0.00 H new ATOM 0 HE2 HIS A 2 21.321 16.612 34.898 1.00 0.00 H new ATOM 36 N LYS A 3 22.901 20.987 30.858 1.00 0.00 N ATOM 37 CA LYS A 3 23.877 22.102 30.925 1.00 0.00 C ATOM 38 C LYS A 3 25.341 21.634 31.034 1.00 0.00 C ATOM 39 O LYS A 3 26.140 22.240 31.750 1.00 0.00 O ATOM 40 CB LYS A 3 23.542 23.098 32.057 1.00 0.00 C ATOM 41 CG LYS A 3 22.084 23.505 32.323 1.00 0.00 C ATOM 42 CD LYS A 3 21.430 24.391 31.253 1.00 0.00 C ATOM 43 CE LYS A 3 20.256 25.139 31.907 1.00 0.00 C ATOM 44 NZ LYS A 3 19.453 25.905 30.928 1.00 0.00 N1+ ATOM 0 H LYS A 3 22.444 20.803 31.751 1.00 0.00 H new ATOM 0 HA LYS A 3 23.782 22.619 29.970 1.00 0.00 H new ATOM 0 HB2 LYS A 3 23.934 22.678 32.983 1.00 0.00 H new ATOM 0 HB3 LYS A 3 24.102 24.012 31.859 1.00 0.00 H new ATOM 0 HG2 LYS A 3 21.488 22.599 32.431 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.042 24.030 33.277 1.00 0.00 H new ATOM 0 HD2 LYS A 3 22.155 25.098 30.849 1.00 0.00 H new ATOM 0 HD3 LYS A 3 21.078 23.784 30.419 1.00 0.00 H new ATOM 0 HE2 LYS A 3 19.613 24.422 32.418 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.641 25.819 32.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 18.676 26.390 31.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 20.058 26.609 30.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.061 25.255 30.217 1.00 0.00 H new ATOM 58 N MET A 4 25.686 20.556 30.334 1.00 0.00 N ATOM 59 CA MET A 4 26.952 19.815 30.456 1.00 0.00 C ATOM 60 C MET A 4 27.668 19.823 29.106 1.00 0.00 C ATOM 61 O MET A 4 27.573 18.871 28.334 1.00 0.00 O ATOM 62 CB MET A 4 26.699 18.390 30.977 1.00 0.00 C ATOM 63 CG MET A 4 26.041 18.396 32.359 1.00 0.00 C ATOM 64 SD MET A 4 26.158 16.815 33.244 1.00 0.00 S ATOM 65 CE MET A 4 25.313 17.277 34.771 1.00 0.00 C ATOM 0 H MET A 4 25.066 20.152 29.632 1.00 0.00 H new ATOM 0 HA MET A 4 27.599 20.301 31.186 1.00 0.00 H new ATOM 0 HB2 MET A 4 26.061 17.854 30.274 1.00 0.00 H new ATOM 0 HB3 MET A 4 27.644 17.849 31.027 1.00 0.00 H new ATOM 0 HG2 MET A 4 26.503 19.175 32.966 1.00 0.00 H new ATOM 0 HG3 MET A 4 24.989 18.661 32.248 1.00 0.00 H new ATOM 0 HE1 MET A 4 25.752 16.735 35.608 1.00 0.00 H new ATOM 0 HE2 MET A 4 25.421 18.349 34.936 1.00 0.00 H new ATOM 0 HE3 MET A 4 24.255 17.027 34.692 1.00 0.00 H new ATOM 75 N ALA A 5 28.286 20.959 28.780 1.00 0.00 N ATOM 76 CA ALA A 5 28.818 21.282 27.451 1.00 0.00 C ATOM 77 C ALA A 5 27.831 21.049 26.276 1.00 0.00 C ATOM 78 O ALA A 5 28.264 20.833 25.140 1.00 0.00 O ATOM 79 CB ALA A 5 30.179 20.616 27.265 1.00 0.00 C ATOM 0 H ALA A 5 28.436 21.707 29.457 1.00 0.00 H new ATOM 0 HA ALA A 5 28.961 22.362 27.415 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.571 20.858 26.277 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.869 20.978 28.028 1.00 0.00 H new ATOM 0 HB3 ALA A 5 30.071 19.535 27.357 1.00 0.00 H new ATOM 85 N LYS A 6 26.514 21.090 26.546 1.00 0.00 N ATOM 86 CA LYS A 6 25.429 20.960 25.557 1.00 0.00 C ATOM 87 C LYS A 6 24.378 22.089 25.607 1.00 0.00 C ATOM 88 O LYS A 6 23.358 21.997 24.928 1.00 0.00 O ATOM 89 CB LYS A 6 24.796 19.563 25.653 1.00 0.00 C ATOM 90 CG LYS A 6 25.739 18.448 25.186 1.00 0.00 C ATOM 91 CD LYS A 6 24.974 17.123 25.131 1.00 0.00 C ATOM 92 CE LYS A 6 25.834 16.034 24.495 1.00 0.00 C ATOM 93 NZ LYS A 6 25.081 14.762 24.437 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.163 21.219 27.495 1.00 0.00 H new ATOM 0 HA LYS A 6 25.887 21.075 24.574 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.500 19.374 26.685 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.887 19.539 25.052 1.00 0.00 H new ATOM 0 HG2 LYS A 6 26.144 18.688 24.203 1.00 0.00 H new ATOM 0 HG3 LYS A 6 26.585 18.364 25.868 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.683 16.823 26.137 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.056 17.250 24.558 1.00 0.00 H new ATOM 0 HE2 LYS A 6 26.132 16.335 23.491 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.749 15.898 25.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 25.675 14.027 24.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 24.818 14.470 25.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 24.221 14.894 23.868 1.00 0.00 H new ATOM 107 N ASN A 7 24.623 23.157 26.376 1.00 0.00 N ATOM 108 CA ASN A 7 23.823 24.407 26.364 1.00 0.00 C ATOM 109 C ASN A 7 24.688 25.689 26.335 1.00 0.00 C ATOM 110 O ASN A 7 24.166 26.792 26.167 1.00 0.00 O ATOM 111 CB ASN A 7 22.876 24.464 27.581 1.00 0.00 C ATOM 112 CG ASN A 7 21.550 23.756 27.378 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.544 24.353 27.016 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.496 22.476 27.633 1.00 0.00 N ATOM 0 H ASN A 7 25.396 23.186 27.040 1.00 0.00 H new ATOM 0 HA ASN A 7 23.247 24.379 25.439 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.382 24.023 28.440 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.682 25.508 27.827 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.615 21.972 27.531 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.335 21.980 27.934 1.00 0.00 H new ATOM 121 N GLN A 8 26.002 25.559 26.522 1.00 0.00 N ATOM 122 CA GLN A 8 26.982 26.639 26.643 1.00 0.00 C ATOM 123 C GLN A 8 27.901 26.691 25.414 1.00 0.00 C ATOM 124 O GLN A 8 29.089 26.976 25.525 1.00 0.00 O ATOM 125 CB GLN A 8 27.746 26.532 27.974 1.00 0.00 C ATOM 126 CG GLN A 8 28.360 25.146 28.206 1.00 0.00 C ATOM 127 CD GLN A 8 27.392 24.265 28.973 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.687 23.428 28.418 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.280 24.468 30.259 1.00 0.00 N ATOM 0 H GLN A 8 26.437 24.640 26.598 1.00 0.00 H new ATOM 0 HA GLN A 8 26.457 27.594 26.665 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.538 27.281 27.993 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.068 26.764 28.795 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.604 24.684 27.249 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.293 25.242 28.761 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.867 25.164 30.718 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.606 23.930 30.803 1.00 0.00 H new ATOM 138 N PHE A 9 27.361 26.378 24.234 1.00 0.00 N ATOM 139 CA PHE A 9 28.065 26.484 22.942 1.00 0.00 C ATOM 140 C PHE A 9 29.295 25.561 22.864 1.00 0.00 C ATOM 141 O PHE A 9 30.301 25.867 22.226 1.00 0.00 O ATOM 142 CB PHE A 9 28.354 27.970 22.654 1.00 0.00 C ATOM 143 CG PHE A 9 27.099 28.820 22.769 1.00 0.00 C ATOM 144 CD1 PHE A 9 26.162 28.832 21.717 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.795 29.482 23.972 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.929 29.490 21.873 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.564 30.144 24.129 1.00 0.00 C ATOM 148 CZ PHE A 9 24.628 30.143 23.080 1.00 0.00 C ATOM 0 H PHE A 9 26.404 26.037 24.142 1.00 0.00 H new ATOM 0 HA PHE A 9 27.425 26.116 22.140 1.00 0.00 H new ATOM 0 HB2 PHE A 9 29.107 28.336 23.352 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.772 28.072 21.652 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.392 28.334 20.787 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.511 29.482 24.780 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.213 29.493 21.064 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.338 30.653 25.055 1.00 0.00 H new ATOM 0 HZ PHE A 9 23.679 30.644 23.202 1.00 0.00 H new ATOM 158 N GLY A 10 29.221 24.439 23.581 1.00 0.00 N ATOM 159 CA GLY A 10 30.299 23.470 23.747 1.00 0.00 C ATOM 160 C GLY A 10 31.478 23.943 24.603 1.00 0.00 C ATOM 161 O GLY A 10 32.385 23.136 24.823 1.00 0.00 O ATOM 0 H GLY A 10 28.373 24.172 24.081 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.887 22.565 24.194 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.674 23.196 22.761 1.00 0.00 H new ATOM 165 N CYS A 11 31.495 25.192 25.100 1.00 0.00 N ATOM 166 CA CYS A 11 32.656 25.768 25.761 1.00 0.00 C ATOM 167 C CYS A 11 32.549 25.632 27.276 1.00 0.00 C ATOM 168 O CYS A 11 31.563 26.040 27.886 1.00 0.00 O ATOM 169 CB CYS A 11 32.977 27.191 25.298 1.00 0.00 C ATOM 170 SG CYS A 11 31.819 28.515 25.699 1.00 0.00 S ATOM 0 H CYS A 11 30.696 25.824 25.049 1.00 0.00 H new ATOM 0 HA CYS A 11 33.522 25.183 25.450 1.00 0.00 H new ATOM 0 HB2 CYS A 11 33.947 27.463 25.714 1.00 0.00 H new ATOM 0 HB3 CYS A 11 33.090 27.168 24.214 1.00 0.00 H new ATOM 175 N PHE A 12 33.572 25.040 27.889 1.00 0.00 N ATOM 176 CA PHE A 12 33.595 24.830 29.332 1.00 0.00 C ATOM 177 C PHE A 12 35.019 24.842 29.910 1.00 0.00 C ATOM 178 O PHE A 12 35.996 24.712 29.168 1.00 0.00 O ATOM 179 CB PHE A 12 32.839 23.539 29.683 1.00 0.00 C ATOM 180 CG PHE A 12 33.596 22.245 29.453 1.00 0.00 C ATOM 181 CD1 PHE A 12 34.135 21.555 30.555 1.00 0.00 C ATOM 182 CD2 PHE A 12 33.740 21.711 28.158 1.00 0.00 C ATOM 183 CE1 PHE A 12 34.790 20.326 30.369 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.401 20.483 27.972 1.00 0.00 C ATOM 185 CZ PHE A 12 34.920 19.786 29.078 1.00 0.00 C ATOM 0 H PHE A 12 34.400 24.696 27.403 1.00 0.00 H new ATOM 0 HA PHE A 12 33.084 25.670 29.802 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.548 23.585 30.732 1.00 0.00 H new ATOM 0 HB3 PHE A 12 31.920 23.509 29.098 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.045 21.972 31.547 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.343 22.244 27.307 1.00 0.00 H new ATOM 0 HE1 PHE A 12 35.194 19.796 31.219 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.510 20.075 26.978 1.00 0.00 H new ATOM 0 HZ PHE A 12 35.417 18.838 28.935 1.00 0.00 H new ATOM 195 N ALA A 13 35.133 25.008 31.231 1.00 0.00 N ATOM 196 CA ALA A 13 36.386 25.181 31.975 1.00 0.00 C ATOM 197 C ALA A 13 37.297 26.309 31.436 1.00 0.00 C ATOM 198 O ALA A 13 38.523 26.251 31.559 1.00 0.00 O ATOM 199 CB ALA A 13 37.078 23.822 32.121 1.00 0.00 C ATOM 0 H ALA A 13 34.315 25.026 31.841 1.00 0.00 H new ATOM 0 HA ALA A 13 36.141 25.543 32.973 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.010 23.946 32.673 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.424 23.137 32.661 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.293 23.415 31.133 1.00 0.00 H new ATOM 205 N ASN A 14 36.704 27.350 30.840 1.00 0.00 N ATOM 206 CA ASN A 14 37.413 28.469 30.197 1.00 0.00 C ATOM 207 C ASN A 14 38.353 28.068 29.024 1.00 0.00 C ATOM 208 O ASN A 14 39.325 28.769 28.727 1.00 0.00 O ATOM 209 CB ASN A 14 38.051 29.334 31.309 1.00 0.00 C ATOM 210 CG ASN A 14 38.479 30.704 30.874 1.00 0.00 C ATOM 211 OD1 ASN A 14 39.639 31.086 30.907 1.00 0.00 O ATOM 212 ND2 ASN A 14 37.508 31.511 30.567 1.00 0.00 N ATOM 0 H ASN A 14 35.689 27.442 30.789 1.00 0.00 H new ATOM 0 HA ASN A 14 36.694 29.085 29.657 1.00 0.00 H new ATOM 0 HB2 ASN A 14 37.337 29.434 32.126 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.918 28.807 31.707 1.00 0.00 H new ATOM 0 HD21 ASN A 14 37.706 32.487 30.347 1.00 0.00 H new ATOM 0 HD22 ASN A 14 36.547 31.168 30.546 1.00 0.00 H new ATOM 219 N VAL A 15 38.075 26.944 28.347 1.00 0.00 N ATOM 220 CA VAL A 15 38.871 26.408 27.219 1.00 0.00 C ATOM 221 C VAL A 15 38.361 26.991 25.882 1.00 0.00 C ATOM 222 O VAL A 15 37.331 27.666 25.845 1.00 0.00 O ATOM 223 CB VAL A 15 38.901 24.849 27.300 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.806 24.147 26.276 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.456 24.422 28.671 1.00 0.00 C ATOM 0 H VAL A 15 37.268 26.362 28.571 1.00 0.00 H new ATOM 0 HA VAL A 15 39.912 26.726 27.282 1.00 0.00 H new ATOM 0 HB VAL A 15 37.869 24.556 27.109 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.752 23.068 26.422 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.474 24.394 25.268 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.835 24.480 26.411 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.479 23.334 28.732 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.466 24.813 28.792 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.817 24.816 29.461 1.00 0.00 H new ATOM 235 N ASP A 16 39.059 26.732 24.774 1.00 0.00 N ATOM 236 CA ASP A 16 38.638 26.992 23.388 1.00 0.00 C ATOM 237 C ASP A 16 38.340 25.604 22.812 1.00 0.00 C ATOM 238 O ASP A 16 39.238 24.806 22.514 1.00 0.00 O ATOM 239 CB ASP A 16 39.739 27.811 22.698 1.00 0.00 C ATOM 240 CG ASP A 16 39.309 28.398 21.361 1.00 0.00 C ATOM 241 OD1 ASP A 16 39.443 27.696 20.332 1.00 0.00 O ATOM 242 OD2 ASP A 16 38.888 29.580 21.323 1.00 0.00 O1- ATOM 0 H ASP A 16 39.987 26.311 24.818 1.00 0.00 H new ATOM 0 HA ASP A 16 37.743 27.600 23.259 1.00 0.00 H new ATOM 0 HB2 ASP A 16 40.047 28.621 23.359 1.00 0.00 H new ATOM 0 HB3 ASP A 16 40.611 27.176 22.544 1.00 0.00 H new ATOM 247 N VAL A 17 37.042 25.313 22.724 1.00 0.00 N ATOM 248 CA VAL A 17 36.540 23.931 22.737 1.00 0.00 C ATOM 249 C VAL A 17 35.640 23.473 21.578 1.00 0.00 C ATOM 250 O VAL A 17 35.169 22.335 21.585 1.00 0.00 O ATOM 251 CB VAL A 17 35.807 23.740 24.087 1.00 0.00 C ATOM 252 CG1 VAL A 17 36.056 22.336 24.659 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.096 24.734 25.203 1.00 0.00 C ATOM 0 H VAL A 17 36.311 26.019 22.642 1.00 0.00 H new ATOM 0 HA VAL A 17 37.417 23.297 22.603 1.00 0.00 H new ATOM 0 HB VAL A 17 34.771 23.912 23.794 1.00 0.00 H new ATOM 0 HG11 VAL A 17 35.529 22.231 25.607 1.00 0.00 H new ATOM 0 HG12 VAL A 17 35.692 21.587 23.956 1.00 0.00 H new ATOM 0 HG13 VAL A 17 37.125 22.193 24.820 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.511 24.472 26.084 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.157 24.705 25.450 1.00 0.00 H new ATOM 0 HG23 VAL A 17 35.827 25.738 24.875 1.00 0.00 H new ATOM 263 N LYS A 18 35.452 24.322 20.570 1.00 0.00 N ATOM 264 CA LYS A 18 34.659 24.179 19.335 1.00 0.00 C ATOM 265 C LYS A 18 33.163 24.445 19.507 1.00 0.00 C ATOM 266 O LYS A 18 32.454 23.805 20.291 1.00 0.00 O ATOM 267 CB LYS A 18 35.005 22.908 18.552 1.00 0.00 C ATOM 268 CG LYS A 18 36.510 22.839 18.260 1.00 0.00 C ATOM 269 CD LYS A 18 36.931 23.681 17.047 1.00 0.00 C ATOM 270 CE LYS A 18 38.456 23.660 16.952 1.00 0.00 C ATOM 271 NZ LYS A 18 39.082 24.696 17.800 1.00 0.00 N1+ ATOM 0 H LYS A 18 35.902 25.237 20.596 1.00 0.00 H new ATOM 0 HA LYS A 18 34.974 24.999 18.690 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.700 22.030 19.122 1.00 0.00 H new ATOM 0 HB3 LYS A 18 34.447 22.889 17.616 1.00 0.00 H new ATOM 0 HG2 LYS A 18 37.060 23.178 19.138 1.00 0.00 H new ATOM 0 HG3 LYS A 18 36.793 21.800 18.089 1.00 0.00 H new ATOM 0 HD2 LYS A 18 36.489 23.280 16.135 1.00 0.00 H new ATOM 0 HD3 LYS A 18 36.572 24.705 17.153 1.00 0.00 H new ATOM 0 HE2 LYS A 18 38.823 22.678 17.250 1.00 0.00 H new ATOM 0 HE3 LYS A 18 38.756 23.811 15.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 40.116 24.645 17.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 38.753 25.636 17.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 38.818 24.538 18.793 1.00 0.00 H new ATOM 285 N GLY A 19 32.708 25.401 18.704 1.00 0.00 N ATOM 286 CA GLY A 19 31.431 26.101 18.804 1.00 0.00 C ATOM 287 C GLY A 19 31.772 27.487 19.347 1.00 0.00 C ATOM 288 O GLY A 19 31.979 28.439 18.587 1.00 0.00 O ATOM 0 H GLY A 19 33.259 25.730 17.911 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.943 26.169 17.832 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.746 25.576 19.469 1.00 0.00 H new ATOM 292 N ASP A 20 31.971 27.520 20.665 1.00 0.00 N ATOM 293 CA ASP A 20 32.387 28.638 21.512 1.00 0.00 C ATOM 294 C ASP A 20 31.444 29.856 21.498 1.00 0.00 C ATOM 295 O ASP A 20 30.708 30.140 20.550 1.00 0.00 O ATOM 296 CB ASP A 20 33.859 29.025 21.287 1.00 0.00 C ATOM 297 CG ASP A 20 34.858 27.893 21.582 1.00 0.00 C ATOM 298 OD1 ASP A 20 35.373 27.263 20.632 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.166 27.670 22.778 1.00 0.00 O1- ATOM 0 H ASP A 20 31.830 26.678 21.223 1.00 0.00 H new ATOM 0 HA ASP A 20 32.304 28.253 22.528 1.00 0.00 H new ATOM 0 HB2 ASP A 20 33.985 29.346 20.253 1.00 0.00 H new ATOM 0 HB3 ASP A 20 34.099 29.881 21.918 1.00 0.00 H new ATOM 304 N CYS A 21 31.475 30.604 22.600 1.00 0.00 N ATOM 305 CA CYS A 21 30.590 31.740 22.848 1.00 0.00 C ATOM 306 C CYS A 21 30.803 32.894 21.850 1.00 0.00 C ATOM 307 O CYS A 21 29.858 33.615 21.518 1.00 0.00 O ATOM 308 CB CYS A 21 30.859 32.164 24.294 1.00 0.00 C ATOM 309 SG CYS A 21 29.747 33.364 25.044 1.00 0.00 S ATOM 0 H CYS A 21 32.131 30.433 23.362 1.00 0.00 H new ATOM 0 HA CYS A 21 29.547 31.458 22.704 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.848 31.267 24.913 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.869 32.571 24.340 1.00 0.00 H new ATOM 314 N LYS A 22 32.031 33.030 21.318 1.00 0.00 N ATOM 315 CA LYS A 22 32.442 33.928 20.229 1.00 0.00 C ATOM 316 C LYS A 22 31.381 34.055 19.125 1.00 0.00 C ATOM 317 O LYS A 22 30.958 35.177 18.848 1.00 0.00 O ATOM 318 CB LYS A 22 33.793 33.396 19.696 1.00 0.00 C ATOM 319 CG LYS A 22 34.396 34.146 18.497 1.00 0.00 C ATOM 320 CD LYS A 22 34.891 35.567 18.783 1.00 0.00 C ATOM 321 CE LYS A 22 36.201 35.602 19.577 1.00 0.00 C ATOM 322 NZ LYS A 22 36.731 36.982 19.682 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.815 32.476 21.663 1.00 0.00 H new ATOM 0 HA LYS A 22 32.555 34.945 20.605 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.515 33.419 20.512 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.662 32.351 19.415 1.00 0.00 H new ATOM 0 HG2 LYS A 22 35.230 33.562 18.109 1.00 0.00 H new ATOM 0 HG3 LYS A 22 33.646 34.194 17.708 1.00 0.00 H new ATOM 0 HD2 LYS A 22 35.032 36.093 17.839 1.00 0.00 H new ATOM 0 HD3 LYS A 22 34.123 36.107 19.337 1.00 0.00 H new ATOM 0 HE2 LYS A 22 36.034 35.197 20.575 1.00 0.00 H new ATOM 0 HE3 LYS A 22 36.939 34.963 19.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.360 37.051 20.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 37.264 37.215 18.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 35.941 37.650 19.792 1.00 0.00 H new ATOM 336 N ARG A 23 30.911 32.942 18.544 1.00 0.00 N ATOM 337 CA ARG A 23 29.960 32.928 17.403 1.00 0.00 C ATOM 338 C ARG A 23 28.568 33.440 17.773 1.00 0.00 C ATOM 339 O ARG A 23 28.034 34.304 17.078 1.00 0.00 O ATOM 340 CB ARG A 23 29.867 31.506 16.805 1.00 0.00 C ATOM 341 CG ARG A 23 30.681 31.290 15.524 1.00 0.00 C ATOM 342 CD ARG A 23 32.179 31.528 15.705 1.00 0.00 C ATOM 343 NE ARG A 23 32.789 30.575 16.648 1.00 0.00 N ATOM 344 CZ ARG A 23 34.058 30.553 16.997 1.00 0.00 C ATOM 345 NH1 ARG A 23 34.931 31.417 16.571 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 34.483 29.638 17.803 1.00 0.00 N ATOM 0 H ARG A 23 31.180 32.007 18.852 1.00 0.00 H new ATOM 0 HA ARG A 23 30.356 33.617 16.657 1.00 0.00 H new ATOM 0 HB2 ARG A 23 30.201 30.789 17.555 1.00 0.00 H new ATOM 0 HB3 ARG A 23 28.821 31.284 16.595 1.00 0.00 H new ATOM 0 HG2 ARG A 23 30.523 30.271 15.171 1.00 0.00 H new ATOM 0 HG3 ARG A 23 30.306 31.958 14.748 1.00 0.00 H new ATOM 0 HD2 ARG A 23 32.676 31.447 14.738 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.342 32.544 16.063 1.00 0.00 H new ATOM 0 HE ARG A 23 32.177 29.874 17.065 1.00 0.00 H new ATOM 0 HH11 ARG A 23 34.644 32.160 15.933 1.00 0.00 H new ATOM 0 HH12 ARG A 23 35.903 31.352 16.875 1.00 0.00 H new ATOM 0 HH21 ARG A 23 33.836 28.937 18.166 1.00 0.00 H new ATOM 0 HH22 ARG A 23 35.465 29.616 18.077 1.00 0.00 H new ATOM 360 N HIS A 24 28.006 32.956 18.878 1.00 0.00 N ATOM 361 CA HIS A 24 26.694 33.376 19.383 1.00 0.00 C ATOM 362 C HIS A 24 26.685 34.861 19.791 1.00 0.00 C ATOM 363 O HIS A 24 25.760 35.583 19.423 1.00 0.00 O ATOM 364 CB HIS A 24 26.277 32.411 20.508 1.00 0.00 C ATOM 365 CG HIS A 24 25.461 33.041 21.599 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.109 33.378 21.542 1.00 0.00 N ATOM 367 CD2 HIS A 24 25.979 33.447 22.787 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.843 33.989 22.713 1.00 0.00 C ATOM 369 NE2 HIS A 24 24.949 34.057 23.469 1.00 0.00 N ATOM 0 H HIS A 24 28.454 32.249 19.460 1.00 0.00 H new ATOM 0 HA HIS A 24 25.945 33.314 18.593 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.706 31.591 20.073 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.175 31.977 20.948 1.00 0.00 H new ATOM 0 HD2 HIS A 24 26.995 33.318 23.129 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.875 34.371 23.002 1.00 0.00 H new ATOM 0 HE2 HIS A 24 25.016 34.487 24.391 1.00 0.00 H new ATOM 377 N CYS A 25 27.734 35.362 20.453 1.00 0.00 N ATOM 378 CA CYS A 25 27.845 36.790 20.771 1.00 0.00 C ATOM 379 C CYS A 25 28.107 37.659 19.525 1.00 0.00 C ATOM 380 O CYS A 25 27.657 38.808 19.489 1.00 0.00 O ATOM 381 CB CYS A 25 28.916 37.004 21.845 1.00 0.00 C ATOM 382 SG CYS A 25 28.411 36.512 23.517 1.00 0.00 S ATOM 0 H CYS A 25 28.519 34.799 20.779 1.00 0.00 H new ATOM 0 HA CYS A 25 26.882 37.117 21.164 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.808 36.442 21.568 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.194 38.058 21.858 1.00 0.00 H new ATOM 387 N LYS A 26 28.737 37.125 18.462 1.00 0.00 N ATOM 388 CA LYS A 26 28.946 37.846 17.191 1.00 0.00 C ATOM 389 C LYS A 26 27.609 38.297 16.586 1.00 0.00 C ATOM 390 O LYS A 26 27.526 39.402 16.063 1.00 0.00 O ATOM 391 CB LYS A 26 29.737 36.958 16.201 1.00 0.00 C ATOM 392 CG LYS A 26 30.693 37.668 15.221 1.00 0.00 C ATOM 393 CD LYS A 26 30.057 38.729 14.312 1.00 0.00 C ATOM 394 CE LYS A 26 30.180 40.127 14.931 1.00 0.00 C ATOM 395 NZ LYS A 26 29.374 41.126 14.199 1.00 0.00 N1+ ATOM 0 H LYS A 26 29.117 36.178 18.460 1.00 0.00 H new ATOM 0 HA LYS A 26 29.531 38.743 17.393 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.320 36.242 16.781 1.00 0.00 H new ATOM 0 HB3 LYS A 26 29.019 36.384 15.615 1.00 0.00 H new ATOM 0 HG2 LYS A 26 31.488 38.141 15.798 1.00 0.00 H new ATOM 0 HG3 LYS A 26 31.163 36.913 14.591 1.00 0.00 H new ATOM 0 HD2 LYS A 26 30.542 38.715 13.336 1.00 0.00 H new ATOM 0 HD3 LYS A 26 29.006 38.491 14.149 1.00 0.00 H new ATOM 0 HE2 LYS A 26 29.858 40.093 15.972 1.00 0.00 H new ATOM 0 HE3 LYS A 26 31.226 40.434 14.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.347 42.014 14.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.801 41.301 13.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 28.406 40.767 14.074 1.00 0.00 H new ATOM 409 N ALA A 27 26.548 37.504 16.752 1.00 0.00 N ATOM 410 CA ALA A 27 25.189 37.850 16.325 1.00 0.00 C ATOM 411 C ALA A 27 24.536 39.011 17.116 1.00 0.00 C ATOM 412 O ALA A 27 23.538 39.576 16.666 1.00 0.00 O ATOM 413 CB ALA A 27 24.348 36.579 16.409 1.00 0.00 C ATOM 0 H ALA A 27 26.610 36.587 17.195 1.00 0.00 H new ATOM 0 HA ALA A 27 25.243 38.230 15.305 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.326 36.797 16.098 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.772 35.818 15.754 1.00 0.00 H new ATOM 0 HB3 ALA A 27 24.344 36.213 17.436 1.00 0.00 H new ATOM 419 N GLU A 28 25.097 39.393 18.268 1.00 0.00 N ATOM 420 CA GLU A 28 24.751 40.606 19.031 1.00 0.00 C ATOM 421 C GLU A 28 25.734 41.763 18.723 1.00 0.00 C ATOM 422 O GLU A 28 25.697 42.823 19.355 1.00 0.00 O ATOM 423 CB GLU A 28 24.726 40.293 20.545 1.00 0.00 C ATOM 424 CG GLU A 28 23.856 39.095 20.968 1.00 0.00 C ATOM 425 CD GLU A 28 22.723 39.502 21.916 1.00 0.00 C ATOM 426 OE1 GLU A 28 22.975 39.773 23.116 1.00 0.00 O ATOM 427 OE2 GLU A 28 21.559 39.593 21.454 1.00 0.00 O1- ATOM 0 H GLU A 28 25.834 38.847 18.715 1.00 0.00 H new ATOM 0 HA GLU A 28 23.757 40.931 18.725 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.748 40.110 20.876 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.373 41.178 21.074 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.432 38.626 20.080 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.483 38.348 21.455 1.00 0.00 H new ATOM 434 N ASP A 29 26.637 41.561 17.756 1.00 0.00 N ATOM 435 CA ASP A 29 27.807 42.392 17.449 1.00 0.00 C ATOM 436 C ASP A 29 28.782 42.531 18.637 1.00 0.00 C ATOM 437 O ASP A 29 29.500 43.528 18.750 1.00 0.00 O ATOM 438 CB ASP A 29 27.393 43.706 16.770 1.00 0.00 C ATOM 439 CG ASP A 29 28.554 44.373 16.030 1.00 0.00 C ATOM 440 OD1 ASP A 29 28.781 45.591 16.223 1.00 0.00 O ATOM 441 OD2 ASP A 29 29.194 43.719 15.171 1.00 0.00 O1- ATOM 0 H ASP A 29 26.565 40.761 17.127 1.00 0.00 H new ATOM 0 HA ASP A 29 28.408 41.867 16.707 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.584 43.509 16.067 1.00 0.00 H new ATOM 0 HB3 ASP A 29 27.003 44.392 17.521 1.00 0.00 H new ATOM 446 N LYS A 30 28.813 41.521 19.523 1.00 0.00 N ATOM 447 CA LYS A 30 29.640 41.469 20.743 1.00 0.00 C ATOM 448 C LYS A 30 30.714 40.376 20.687 1.00 0.00 C ATOM 449 O LYS A 30 30.566 39.380 19.979 1.00 0.00 O ATOM 450 CB LYS A 30 28.763 41.197 21.982 1.00 0.00 C ATOM 451 CG LYS A 30 27.627 42.189 22.236 1.00 0.00 C ATOM 452 CD LYS A 30 28.136 43.599 22.554 1.00 0.00 C ATOM 453 CE LYS A 30 26.963 44.580 22.660 1.00 0.00 C ATOM 454 NZ LYS A 30 26.378 44.874 21.329 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.240 40.685 19.405 1.00 0.00 H new ATOM 0 HA LYS A 30 30.128 42.441 20.812 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.332 40.200 21.885 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.407 41.181 22.861 1.00 0.00 H new ATOM 0 HG2 LYS A 30 26.982 42.229 21.359 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.016 41.832 23.065 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.695 43.588 23.490 1.00 0.00 H new ATOM 0 HD3 LYS A 30 28.824 43.928 21.775 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.196 44.162 23.312 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.303 45.507 23.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.620 45.579 21.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.117 45.248 20.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 25.986 44.001 20.922 1.00 0.00 H new ATOM 468 N GLU A 31 31.772 40.518 21.478 1.00 0.00 N ATOM 469 CA GLU A 31 32.738 39.440 21.739 1.00 0.00 C ATOM 470 C GLU A 31 32.076 38.388 22.634 1.00 0.00 C ATOM 471 O GLU A 31 31.215 38.742 23.438 1.00 0.00 O ATOM 472 CB GLU A 31 33.998 39.952 22.454 1.00 0.00 C ATOM 473 CG GLU A 31 34.796 41.011 21.673 1.00 0.00 C ATOM 474 CD GLU A 31 35.500 40.465 20.420 1.00 0.00 C ATOM 475 OE1 GLU A 31 35.275 39.297 20.022 1.00 0.00 O ATOM 476 OE2 GLU A 31 36.299 41.214 19.806 1.00 0.00 O1- ATOM 0 H GLU A 31 31.991 41.388 21.963 1.00 0.00 H new ATOM 0 HA GLU A 31 33.035 39.022 20.777 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.707 40.373 23.416 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.651 39.104 22.661 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.121 41.814 21.377 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.543 41.449 22.335 1.00 0.00 H new ATOM 483 N GLY A 32 32.483 37.121 22.538 1.00 0.00 N ATOM 484 CA GLY A 32 31.986 36.047 23.405 1.00 0.00 C ATOM 485 C GLY A 32 33.113 35.334 24.144 1.00 0.00 C ATOM 486 O GLY A 32 34.117 34.966 23.529 1.00 0.00 O ATOM 0 H GLY A 32 33.171 36.808 21.853 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.285 36.462 24.129 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.433 35.324 22.805 1.00 0.00 H new ATOM 490 N ILE A 33 32.948 35.152 25.452 1.00 0.00 N ATOM 491 CA ILE A 33 33.929 34.559 26.370 1.00 0.00 C ATOM 492 C ILE A 33 33.277 33.567 27.351 1.00 0.00 C ATOM 493 O ILE A 33 32.163 33.767 27.843 1.00 0.00 O ATOM 494 CB ILE A 33 34.791 35.651 27.064 1.00 0.00 C ATOM 495 CG1 ILE A 33 34.095 37.001 27.373 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.977 35.986 26.147 1.00 0.00 C ATOM 497 CD1 ILE A 33 33.094 36.966 28.525 1.00 0.00 C ATOM 0 H ILE A 33 32.088 35.425 25.927 1.00 0.00 H new ATOM 0 HA ILE A 33 34.623 33.962 25.778 1.00 0.00 H new ATOM 0 HB ILE A 33 35.055 35.210 28.026 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.861 37.743 27.600 1.00 0.00 H new ATOM 0 HG13 ILE A 33 33.579 37.340 26.475 1.00 0.00 H new ATOM 0 HG21 ILE A 33 36.595 36.751 26.616 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.574 35.089 25.981 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.605 36.356 25.191 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.662 37.957 28.662 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.302 36.253 28.297 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.603 36.662 29.440 1.00 0.00 H new ATOM 509 N CYS A 34 33.958 32.449 27.614 1.00 0.00 N ATOM 510 CA CYS A 34 33.386 31.311 28.340 1.00 0.00 C ATOM 511 C CYS A 34 33.887 31.247 29.793 1.00 0.00 C ATOM 512 O CYS A 34 34.891 30.597 30.088 1.00 0.00 O ATOM 513 CB CYS A 34 33.662 30.031 27.535 1.00 0.00 C ATOM 514 SG CYS A 34 33.065 30.107 25.827 1.00 0.00 S ATOM 0 H CYS A 34 34.927 32.306 27.328 1.00 0.00 H new ATOM 0 HA CYS A 34 32.306 31.429 28.430 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.735 29.840 27.528 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.192 29.186 28.038 1.00 0.00 H new ATOM 519 N HIS A 35 33.218 31.941 30.717 1.00 0.00 N ATOM 520 CA HIS A 35 33.572 31.911 32.145 1.00 0.00 C ATOM 521 C HIS A 35 33.151 30.589 32.796 1.00 0.00 C ATOM 522 O HIS A 35 31.964 30.331 33.017 1.00 0.00 O ATOM 523 CB HIS A 35 32.971 33.118 32.884 1.00 0.00 C ATOM 524 CG HIS A 35 33.782 34.372 32.692 1.00 0.00 C ATOM 525 ND1 HIS A 35 34.877 34.748 33.480 1.00 0.00 N ATOM 526 CD2 HIS A 35 33.641 35.264 31.672 1.00 0.00 C ATOM 527 CE1 HIS A 35 35.389 35.844 32.890 1.00 0.00 C ATOM 528 NE2 HIS A 35 34.669 36.175 31.807 1.00 0.00 N ATOM 0 H HIS A 35 32.419 32.538 30.502 1.00 0.00 H new ATOM 0 HA HIS A 35 34.657 31.980 32.223 1.00 0.00 H new ATOM 0 HB2 HIS A 35 31.955 33.288 32.529 1.00 0.00 H new ATOM 0 HB3 HIS A 35 32.903 32.892 33.948 1.00 0.00 H new ATOM 0 HD2 HIS A 35 32.877 35.259 30.909 1.00 0.00 H new ATOM 0 HE1 HIS A 35 36.258 36.382 33.239 1.00 0.00 H new ATOM 0 HE2 HIS A 35 34.851 36.966 31.189 1.00 0.00 H new ATOM 536 N GLY A 36 34.133 29.747 33.125 1.00 0.00 N ATOM 537 CA GLY A 36 33.893 28.414 33.675 1.00 0.00 C ATOM 538 C GLY A 36 33.095 27.557 32.690 1.00 0.00 C ATOM 539 O GLY A 36 33.542 27.334 31.565 1.00 0.00 O ATOM 0 H GLY A 36 35.122 29.973 33.016 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.844 27.930 33.897 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.349 28.496 34.616 1.00 0.00 H new ATOM 543 N THR A 37 31.916 27.094 33.106 1.00 0.00 N ATOM 544 CA THR A 37 30.950 26.325 32.296 1.00 0.00 C ATOM 545 C THR A 37 29.847 27.181 31.636 1.00 0.00 C ATOM 546 O THR A 37 28.887 26.620 31.107 1.00 0.00 O ATOM 547 CB THR A 37 30.331 25.191 33.137 1.00 0.00 C ATOM 548 OG1 THR A 37 29.750 25.727 34.304 1.00 0.00 O ATOM 549 CG2 THR A 37 31.351 24.146 33.596 1.00 0.00 C ATOM 0 H THR A 37 31.586 27.248 34.059 1.00 0.00 H new ATOM 0 HA THR A 37 31.522 25.904 31.469 1.00 0.00 H new ATOM 0 HB THR A 37 29.600 24.708 32.488 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.356 25.004 34.835 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.846 23.378 34.182 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.820 23.688 32.725 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.114 24.627 34.208 1.00 0.00 H new ATOM 557 N LYS A 38 29.933 28.524 31.662 1.00 0.00 N ATOM 558 CA LYS A 38 28.923 29.471 31.132 1.00 0.00 C ATOM 559 C LYS A 38 29.455 30.373 30.012 1.00 0.00 C ATOM 560 O LYS A 38 30.623 30.756 30.014 1.00 0.00 O ATOM 561 CB LYS A 38 28.381 30.349 32.276 1.00 0.00 C ATOM 562 CG LYS A 38 27.840 29.567 33.480 1.00 0.00 C ATOM 563 CD LYS A 38 26.650 28.673 33.124 1.00 0.00 C ATOM 564 CE LYS A 38 26.104 27.963 34.362 1.00 0.00 C ATOM 565 NZ LYS A 38 26.976 26.856 34.815 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.738 29.002 32.068 1.00 0.00 H new ATOM 0 HA LYS A 38 28.130 28.862 30.699 1.00 0.00 H new ATOM 0 HB2 LYS A 38 29.177 31.011 32.617 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.586 30.983 31.884 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.638 28.952 33.896 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.540 30.269 34.258 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.863 29.274 32.669 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.955 27.934 32.383 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.991 28.686 35.170 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.111 27.572 34.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 26.520 25.946 34.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 27.890 26.910 34.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 27.131 26.934 35.840 1.00 0.00 H new ATOM 579 N CYS A 39 28.576 30.791 29.099 1.00 0.00 N ATOM 580 CA CYS A 39 28.878 31.736 28.015 1.00 0.00 C ATOM 581 C CYS A 39 28.340 33.146 28.312 1.00 0.00 C ATOM 582 O CYS A 39 27.140 33.328 28.543 1.00 0.00 O ATOM 583 CB CYS A 39 28.313 31.163 26.712 1.00 0.00 C ATOM 584 SG CYS A 39 28.026 32.323 25.341 1.00 0.00 S ATOM 0 H CYS A 39 27.606 30.474 29.091 1.00 0.00 H new ATOM 0 HA CYS A 39 29.958 31.853 27.922 1.00 0.00 H new ATOM 0 HB2 CYS A 39 28.996 30.389 26.361 1.00 0.00 H new ATOM 0 HB3 CYS A 39 27.367 30.673 26.942 1.00 0.00 H new ATOM 589 N LYS A 40 29.231 34.143 28.286 1.00 0.00 N ATOM 590 CA LYS A 40 28.946 35.575 28.457 1.00 0.00 C ATOM 591 C LYS A 40 29.509 36.365 27.275 1.00 0.00 C ATOM 592 O LYS A 40 30.508 35.969 26.683 1.00 0.00 O ATOM 593 CB LYS A 40 29.577 36.083 29.773 1.00 0.00 C ATOM 594 CG LYS A 40 28.658 36.042 30.995 1.00 0.00 C ATOM 595 CD LYS A 40 28.552 34.648 31.615 1.00 0.00 C ATOM 596 CE LYS A 40 27.590 34.614 32.810 1.00 0.00 C ATOM 597 NZ LYS A 40 26.196 34.910 32.403 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.224 33.965 28.137 1.00 0.00 H new ATOM 0 HA LYS A 40 27.866 35.718 28.499 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.464 35.487 29.986 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.911 37.110 29.624 1.00 0.00 H new ATOM 0 HG2 LYS A 40 29.029 36.740 31.745 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.663 36.382 30.707 1.00 0.00 H new ATOM 0 HD2 LYS A 40 28.213 33.941 30.858 1.00 0.00 H new ATOM 0 HD3 LYS A 40 29.540 34.320 31.937 1.00 0.00 H new ATOM 0 HE2 LYS A 40 27.630 33.632 33.281 1.00 0.00 H new ATOM 0 HE3 LYS A 40 27.912 35.339 33.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 25.552 34.697 33.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 26.114 35.916 32.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 25.943 34.325 31.581 1.00 0.00 H new ATOM 611 N CYS A 41 28.915 37.507 26.955 1.00 0.00 N ATOM 612 CA CYS A 41 29.523 38.446 26.021 1.00 0.00 C ATOM 613 C CYS A 41 30.459 39.419 26.752 1.00 0.00 C ATOM 614 O CYS A 41 30.383 39.611 27.968 1.00 0.00 O ATOM 615 CB CYS A 41 28.489 39.164 25.144 1.00 0.00 C ATOM 616 SG CYS A 41 27.319 38.088 24.247 1.00 0.00 S ATOM 0 H CYS A 41 28.014 37.806 27.328 1.00 0.00 H new ATOM 0 HA CYS A 41 30.134 37.866 25.329 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.917 39.844 25.774 1.00 0.00 H new ATOM 0 HB3 CYS A 41 29.021 39.776 24.416 1.00 0.00 H new ATOM 621 N GLY A 42 31.356 40.032 25.987 1.00 0.00 N ATOM 622 CA GLY A 42 32.302 41.039 26.455 1.00 0.00 C ATOM 623 C GLY A 42 31.830 42.439 26.085 1.00 0.00 C ATOM 624 O GLY A 42 30.968 43.037 26.733 1.00 0.00 O ATOM 0 H GLY A 42 31.448 39.835 24.990 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.416 40.963 27.536 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.283 40.854 26.018 1.00 0.00 H new ATOM 628 N VAL A 43 32.389 42.946 24.993 1.00 0.00 N ATOM 629 CA VAL A 43 32.217 44.301 24.454 1.00 0.00 C ATOM 630 C VAL A 43 31.915 44.234 22.949 1.00 0.00 C ATOM 631 O VAL A 43 32.006 43.148 22.376 1.00 0.00 O ATOM 632 CB VAL A 43 33.507 45.114 24.727 1.00 0.00 C ATOM 633 CG1 VAL A 43 33.729 45.315 26.230 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.765 44.470 24.121 1.00 0.00 C ATOM 0 H VAL A 43 33.019 42.388 24.417 1.00 0.00 H new ATOM 0 HA VAL A 43 31.376 44.794 24.941 1.00 0.00 H new ATOM 0 HB VAL A 43 33.353 46.077 24.241 1.00 0.00 H new ATOM 0 HG11 VAL A 43 34.642 45.889 26.389 1.00 0.00 H new ATOM 0 HG12 VAL A 43 32.882 45.855 26.654 1.00 0.00 H new ATOM 0 HG13 VAL A 43 33.821 44.344 26.717 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.635 45.087 24.347 1.00 0.00 H new ATOM 0 HG22 VAL A 43 34.905 43.476 24.546 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.648 44.390 23.040 1.00 0.00 H new ATOM 644 N PRO A 44 31.527 45.336 22.281 1.00 0.00 N ATOM 645 CA PRO A 44 31.472 45.416 20.821 1.00 0.00 C ATOM 646 C PRO A 44 32.720 44.836 20.143 1.00 0.00 C ATOM 647 O PRO A 44 33.836 45.085 20.602 1.00 0.00 O ATOM 648 CB PRO A 44 31.333 46.911 20.526 1.00 0.00 C ATOM 649 CG PRO A 44 30.530 47.427 21.721 1.00 0.00 C ATOM 650 CD PRO A 44 31.035 46.567 22.881 1.00 0.00 C ATOM 0 HA PRO A 44 30.646 44.825 20.426 1.00 0.00 H new ATOM 0 HB2 PRO A 44 32.305 47.399 20.452 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.814 47.090 19.584 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.709 48.487 21.899 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.458 47.306 21.568 1.00 0.00 H new ATOM 0 HD2 PRO A 44 31.826 47.077 23.430 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.235 46.362 23.592 1.00 0.00 H new ATOM 658 N ILE A 45 32.559 44.086 19.046 1.00 0.00 N ATOM 659 CA ILE A 45 33.685 43.389 18.390 1.00 0.00 C ATOM 660 C ILE A 45 34.734 44.330 17.798 1.00 0.00 C ATOM 661 O ILE A 45 35.908 43.950 17.714 1.00 0.00 O ATOM 662 CB ILE A 45 33.199 42.377 17.330 1.00 0.00 C ATOM 663 CG1 ILE A 45 32.452 43.007 16.133 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.327 41.301 17.985 1.00 0.00 C ATOM 665 CD1 ILE A 45 33.372 43.449 14.985 1.00 0.00 C ATOM 0 H ILE A 45 31.659 43.943 18.589 1.00 0.00 H new ATOM 0 HA ILE A 45 34.181 42.840 19.191 1.00 0.00 H new ATOM 0 HB ILE A 45 34.104 41.934 16.914 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.729 42.287 15.749 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.886 43.870 16.484 1.00 0.00 H new ATOM 0 HG21 ILE A 45 31.991 40.594 17.227 1.00 0.00 H new ATOM 0 HG22 ILE A 45 32.907 40.773 18.742 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.461 41.770 18.453 1.00 0.00 H new ATOM 0 HD11 ILE A 45 32.772 43.881 14.184 1.00 0.00 H new ATOM 0 HD12 ILE A 45 34.078 44.194 15.351 1.00 0.00 H new ATOM 0 HD13 ILE A 45 33.919 42.586 14.604 1.00 0.00 H new ATOM 677 N SER A 46 34.334 45.545 17.412 1.00 0.00 N ATOM 678 CA SER A 46 35.273 46.542 16.888 1.00 0.00 C ATOM 679 C SER A 46 36.381 46.856 17.892 1.00 0.00 C ATOM 680 O SER A 46 36.123 47.242 19.032 1.00 0.00 O ATOM 681 CB SER A 46 34.573 47.840 16.505 1.00 0.00 C ATOM 682 OG SER A 46 35.511 48.710 15.908 1.00 0.00 O ATOM 0 H SER A 46 33.365 45.862 17.452 1.00 0.00 H new ATOM 0 HA SER A 46 35.712 46.100 15.994 1.00 0.00 H new ATOM 0 HB2 SER A 46 33.755 47.637 15.814 1.00 0.00 H new ATOM 0 HB3 SER A 46 34.136 48.306 17.388 1.00 0.00 H new ATOM 0 HG SER A 46 35.762 49.409 16.547 1.00 0.00 H new ATOM 688 N TYR A 47 37.627 46.673 17.463 1.00 0.00 N ATOM 689 CA TYR A 47 38.823 46.963 18.253 1.00 0.00 C ATOM 690 C TYR A 47 38.964 48.454 18.651 1.00 0.00 C ATOM 691 O TYR A 47 39.774 48.775 19.533 1.00 0.00 O ATOM 692 CB TYR A 47 40.043 46.486 17.452 1.00 0.00 C ATOM 693 CG TYR A 47 39.968 45.075 16.880 1.00 0.00 C ATOM 694 CD1 TYR A 47 40.203 43.953 17.705 1.00 0.00 C ATOM 695 CD2 TYR A 47 39.724 44.883 15.506 1.00 0.00 C ATOM 696 CE1 TYR A 47 40.206 42.654 17.155 1.00 0.00 C ATOM 697 CE2 TYR A 47 39.729 43.583 14.953 1.00 0.00 C ATOM 698 CZ TYR A 47 39.975 42.463 15.773 1.00 0.00 C ATOM 699 OH TYR A 47 40.019 41.213 15.232 1.00 0.00 O ATOM 0 H TYR A 47 37.839 46.310 16.534 1.00 0.00 H new ATOM 0 HA TYR A 47 38.743 46.430 19.200 1.00 0.00 H new ATOM 0 HB2 TYR A 47 40.204 47.181 16.628 1.00 0.00 H new ATOM 0 HB3 TYR A 47 40.920 46.547 18.096 1.00 0.00 H new ATOM 0 HD1 TYR A 47 40.381 44.090 18.761 1.00 0.00 H new ATOM 0 HD2 TYR A 47 39.532 45.735 14.871 1.00 0.00 H new ATOM 0 HE1 TYR A 47 40.386 41.801 17.793 1.00 0.00 H new ATOM 0 HE2 TYR A 47 39.544 43.447 13.898 1.00 0.00 H new ATOM 0 HH TYR A 47 39.836 41.266 14.271 1.00 0.00 H new ATOM 709 N LEU A 48 38.208 49.357 18.004 1.00 0.00 N ATOM 710 CA LEU A 48 38.213 50.819 18.134 1.00 0.00 C ATOM 711 C LEU A 48 36.787 51.388 18.059 1.00 0.00 C ATOM 712 O LEU A 48 36.493 52.373 18.773 1.00 0.00 O ATOM 713 CB LEU A 48 39.133 51.328 17.004 1.00 0.00 C ATOM 714 CG LEU A 48 39.131 52.845 16.816 1.00 0.00 C ATOM 715 CD1 LEU A 48 39.692 53.571 18.035 1.00 0.00 C ATOM 716 CD2 LEU A 48 39.976 53.195 15.600 1.00 0.00 C ATOM 717 OXT LEU A 48 35.979 50.879 17.249 1.00 0.00 O1- ATOM 0 H LEU A 48 37.518 49.053 17.317 1.00 0.00 H new ATOM 0 HA LEU A 48 38.587 51.149 19.103 1.00 0.00 H new ATOM 0 HB2 LEU A 48 40.153 51.002 17.209 1.00 0.00 H new ATOM 0 HB3 LEU A 48 38.830 50.859 16.068 1.00 0.00 H new ATOM 0 HG LEU A 48 38.098 53.165 16.679 1.00 0.00 H new ATOM 0 HD11 LEU A 48 39.672 54.647 17.859 1.00 0.00 H new ATOM 0 HD12 LEU A 48 39.086 53.335 18.910 1.00 0.00 H new ATOM 0 HD13 LEU A 48 40.719 53.251 18.208 1.00 0.00 H new ATOM 0 HD21 LEU A 48 39.980 54.276 15.459 1.00 0.00 H new ATOM 0 HD22 LEU A 48 40.997 52.845 15.754 1.00 0.00 H new ATOM 0 HD23 LEU A 48 39.557 52.715 14.716 1.00 0.00 H new TER 729 LEU A 48