USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 315 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 19 LYS NZ :NH3+ -114:sc= 0.888 (180deg=0) USER MOD Set 1.2: A 43 TYR OH : rot 150:sc= 0.0495 USER MOD Set 2.1: A 18 TYR OH : rot 8:sc= 1.29 USER MOD Set 2.2: A 47 HIS : no HE2:sc= 1.04 K(o=2.3,f=-4.9!) USER MOD Set 3.1: A 13 HIS : no HD1:sc= -2.27! X(o=-5.3!,f=-5.5) USER MOD Set 3.2: A 17 ASN : amide:sc= -3.07! C(o=-5.3!,f=-3.7!) USER MOD Single : A 11 MET CE :methyl -155:sc=-0.000477 (180deg=-0.864) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0105 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 101:sc= 0.925 USER MOD Single : A 21 ASN : amide:sc= -0.153 K(o=-0.15,f=-1.4!) USER MOD Single : A 24 ASN : amide:sc= -0.2 K(o=-0.2,f=-4.5!) USER MOD Single : A 29 GLN : amide:sc= -0.175 X(o=-0.17,f=-0.37) USER MOD Single : A 40 ASN : amide:sc= -2.83! C(o=-2.8!,f=-13!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.239 X(o=-0.24,f=-0.41) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.441 -11.429 -7.388 1.00 0.00 N ATOM 88 CA CYS A 7 0.160 -11.874 -7.909 1.00 0.00 C ATOM 89 C CYS A 7 0.335 -13.044 -8.871 1.00 0.00 C ATOM 90 O CYS A 7 -0.420 -14.007 -8.836 1.00 0.00 O ATOM 91 CB CYS A 7 -0.590 -10.720 -8.575 1.00 0.00 C ATOM 92 SG CYS A 7 -2.290 -10.705 -8.001 1.00 0.00 S ATOM 0 HA CYS A 7 -0.441 -12.223 -7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.106 -9.772 -8.338 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.561 -10.830 -9.659 1.00 0.00 H new ATOM 97 N ARG A 8 1.334 -12.916 -9.743 1.00 0.00 N ATOM 98 CA ARG A 8 1.600 -13.925 -10.759 1.00 0.00 C ATOM 99 C ARG A 8 2.045 -15.215 -10.104 1.00 0.00 C ATOM 100 O ARG A 8 1.671 -16.304 -10.539 1.00 0.00 O ATOM 101 CB ARG A 8 2.659 -13.430 -11.736 1.00 0.00 C ATOM 102 CG ARG A 8 2.681 -14.353 -12.955 1.00 0.00 C ATOM 103 CD ARG A 8 3.835 -13.957 -13.866 1.00 0.00 C ATOM 104 NE ARG A 8 3.748 -12.540 -14.202 1.00 0.00 N ATOM 105 CZ ARG A 8 3.030 -12.113 -15.238 1.00 0.00 C ATOM 106 NH1 ARG A 8 2.975 -10.837 -15.506 1.00 0.00 N ATOM 107 NH2 ARG A 8 2.380 -12.965 -15.982 1.00 0.00 N ATOM 0 H ARG A 8 1.972 -12.120 -9.764 1.00 0.00 H new ATOM 0 HA ARG A 8 0.682 -14.113 -11.316 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.440 -12.407 -12.042 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.638 -13.417 -11.256 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.792 -15.390 -12.638 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.736 -14.284 -13.495 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.785 -14.164 -13.373 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.812 -14.556 -14.776 1.00 0.00 H new ATOM 0 HE ARG A 8 4.249 -11.861 -13.630 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.481 -10.171 -14.922 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.426 -10.506 -16.299 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.421 -13.962 -15.770 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.831 -12.634 -16.775 1.00 0.00 H new ATOM 121 N ALA A 9 2.882 -15.089 -9.088 1.00 0.00 N ATOM 122 CA ALA A 9 3.439 -16.238 -8.397 1.00 0.00 C ATOM 123 C ALA A 9 2.357 -17.045 -7.697 1.00 0.00 C ATOM 124 O ALA A 9 2.617 -18.154 -7.231 1.00 0.00 O ATOM 125 CB ALA A 9 4.456 -15.730 -7.374 1.00 0.00 C ATOM 0 H ALA A 9 3.193 -14.190 -8.720 1.00 0.00 H new ATOM 0 HA ALA A 9 3.917 -16.896 -9.123 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.889 -16.576 -6.841 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.246 -15.182 -7.888 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.959 -15.070 -6.664 1.00 0.00 H new ATOM 131 N ARG A 10 1.147 -16.489 -7.580 1.00 0.00 N ATOM 132 CA ARG A 10 0.042 -17.146 -6.893 1.00 0.00 C ATOM 133 C ARG A 10 -0.958 -17.726 -7.880 1.00 0.00 C ATOM 134 O ARG A 10 -1.838 -18.499 -7.495 1.00 0.00 O ATOM 135 CB ARG A 10 -0.660 -16.099 -5.985 1.00 0.00 C ATOM 136 CG ARG A 10 -0.222 -16.279 -4.529 1.00 0.00 C ATOM 137 CD ARG A 10 -0.903 -15.234 -3.652 1.00 0.00 C ATOM 138 NE ARG A 10 -0.516 -15.427 -2.262 1.00 0.00 N ATOM 139 CZ ARG A 10 -0.922 -14.594 -1.314 1.00 0.00 C ATOM 140 NH1 ARG A 10 -0.563 -14.791 -0.076 1.00 0.00 N ATOM 141 NH2 ARG A 10 -1.681 -13.578 -1.621 1.00 0.00 N ATOM 0 H ARG A 10 0.911 -15.572 -7.960 1.00 0.00 H new ATOM 0 HA ARG A 10 0.433 -17.971 -6.298 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.416 -15.092 -6.323 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.742 -16.208 -6.062 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.479 -17.280 -4.183 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.861 -16.183 -4.451 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.624 -14.233 -3.981 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.986 -15.312 -3.752 1.00 0.00 H new ATOM 0 HE ARG A 10 0.078 -16.218 -2.013 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.030 -15.586 0.163 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.875 -14.150 0.654 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.961 -13.425 -2.590 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.994 -12.937 -0.892 1.00 0.00 H new ATOM 155 N MET A 11 -0.846 -17.331 -9.152 1.00 0.00 N ATOM 156 CA MET A 11 -1.769 -17.789 -10.197 1.00 0.00 C ATOM 157 C MET A 11 -1.001 -18.453 -11.332 1.00 0.00 C ATOM 158 O MET A 11 0.177 -18.163 -11.547 1.00 0.00 O ATOM 159 CB MET A 11 -2.611 -16.615 -10.710 1.00 0.00 C ATOM 160 CG MET A 11 -1.711 -15.403 -11.023 1.00 0.00 C ATOM 161 SD MET A 11 -2.522 -13.872 -10.495 1.00 0.00 S ATOM 162 CE MET A 11 -4.039 -14.091 -11.447 1.00 0.00 C ATOM 0 H MET A 11 -0.123 -16.693 -9.484 1.00 0.00 H new ATOM 0 HA MET A 11 -2.444 -18.531 -9.772 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.154 -16.914 -11.607 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.356 -16.340 -9.963 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.753 -15.510 -10.514 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.501 -15.363 -12.092 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.491 -13.118 -11.641 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.807 -14.579 -12.394 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.737 -14.709 -10.882 1.00 0.00 H new ATOM 172 N THR A 12 -1.678 -19.305 -12.078 1.00 0.00 N ATOM 173 CA THR A 12 -1.052 -19.955 -13.219 1.00 0.00 C ATOM 174 C THR A 12 -0.877 -18.959 -14.365 1.00 0.00 C ATOM 175 O THR A 12 -1.525 -17.911 -14.394 1.00 0.00 O ATOM 176 CB THR A 12 -1.922 -21.115 -13.685 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.267 -20.672 -13.807 1.00 0.00 O ATOM 178 CG2 THR A 12 -1.842 -22.243 -12.661 1.00 0.00 C ATOM 0 H THR A 12 -2.652 -19.563 -11.919 1.00 0.00 H new ATOM 0 HA THR A 12 -0.072 -20.327 -12.919 1.00 0.00 H new ATOM 0 HB THR A 12 -1.572 -21.477 -14.652 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.830 -21.415 -14.108 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.463 -23.077 -12.989 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.808 -22.576 -12.566 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.198 -21.884 -11.695 1.00 0.00 H new ATOM 186 N HIS A 13 -0.002 -19.298 -15.309 1.00 0.00 N ATOM 187 CA HIS A 13 0.248 -18.433 -16.460 1.00 0.00 C ATOM 188 C HIS A 13 -0.990 -18.360 -17.342 1.00 0.00 C ATOM 189 O HIS A 13 -1.349 -17.281 -17.817 1.00 0.00 O ATOM 190 CB HIS A 13 1.442 -18.948 -17.265 1.00 0.00 C ATOM 191 CG HIS A 13 1.826 -17.940 -18.316 1.00 0.00 C ATOM 192 ND1 HIS A 13 2.223 -18.320 -19.588 1.00 0.00 N ATOM 193 CD2 HIS A 13 1.893 -16.568 -18.296 1.00 0.00 C ATOM 194 CE1 HIS A 13 2.507 -17.200 -20.276 1.00 0.00 C ATOM 195 NE2 HIS A 13 2.323 -16.103 -19.536 1.00 0.00 N ATOM 0 H HIS A 13 0.543 -20.160 -15.301 1.00 0.00 H new ATOM 0 HA HIS A 13 0.480 -17.431 -16.098 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.286 -19.133 -16.601 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.191 -19.899 -17.735 1.00 0.00 H new ATOM 0 HD2 HIS A 13 1.649 -15.945 -17.448 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.843 -17.189 -21.302 1.00 0.00 H new ATOM 0 HE2 HIS A 13 2.467 -15.134 -19.819 1.00 0.00 H new ATOM 203 N LYS A 14 -1.637 -19.491 -17.586 1.00 0.00 N ATOM 204 CA LYS A 14 -2.820 -19.506 -18.441 1.00 0.00 C ATOM 205 C LYS A 14 -3.907 -18.618 -17.849 1.00 0.00 C ATOM 206 O LYS A 14 -4.585 -17.889 -18.575 1.00 0.00 O ATOM 207 CB LYS A 14 -3.329 -20.938 -18.577 1.00 0.00 C ATOM 208 CG LYS A 14 -3.817 -21.423 -17.208 1.00 0.00 C ATOM 209 CD LYS A 14 -4.043 -22.936 -17.235 1.00 0.00 C ATOM 210 CE LYS A 14 -5.231 -23.267 -18.140 1.00 0.00 C ATOM 211 NZ LYS A 14 -5.658 -24.674 -17.905 1.00 0.00 N ATOM 0 H LYS A 14 -1.369 -20.401 -17.210 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.557 -19.122 -19.426 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.140 -20.982 -19.304 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.535 -21.587 -18.946 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.084 -21.171 -16.442 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.744 -20.914 -16.942 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.147 -23.440 -17.597 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.230 -23.303 -16.226 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.058 -22.586 -17.936 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.955 -23.129 -19.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.466 -24.899 -18.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.869 -25.317 -18.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.938 -24.790 -16.910 1.00 0.00 H new ATOM 225 N GLU A 15 -4.084 -18.691 -16.544 1.00 0.00 N ATOM 226 CA GLU A 15 -5.113 -17.899 -15.888 1.00 0.00 C ATOM 227 C GLU A 15 -4.759 -16.421 -15.938 1.00 0.00 C ATOM 228 O GLU A 15 -5.606 -15.575 -16.225 1.00 0.00 O ATOM 229 CB GLU A 15 -5.261 -18.349 -14.437 1.00 0.00 C ATOM 230 CG GLU A 15 -6.445 -17.627 -13.797 1.00 0.00 C ATOM 231 CD GLU A 15 -6.654 -18.130 -12.375 1.00 0.00 C ATOM 232 OE1 GLU A 15 -5.771 -18.804 -11.869 1.00 0.00 O ATOM 233 OE2 GLU A 15 -7.696 -17.839 -11.811 1.00 0.00 O ATOM 0 H GLU A 15 -3.536 -19.283 -15.920 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.058 -18.048 -16.411 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.413 -19.428 -14.393 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.347 -18.133 -13.883 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.265 -16.552 -13.789 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.346 -17.795 -14.387 1.00 0.00 H new ATOM 240 N PHE A 16 -3.501 -16.128 -15.653 1.00 0.00 N ATOM 241 CA PHE A 16 -3.030 -14.754 -15.664 1.00 0.00 C ATOM 242 C PHE A 16 -3.193 -14.122 -17.036 1.00 0.00 C ATOM 243 O PHE A 16 -3.682 -12.996 -17.145 1.00 0.00 O ATOM 244 CB PHE A 16 -1.550 -14.692 -15.281 1.00 0.00 C ATOM 245 CG PHE A 16 -1.122 -13.242 -15.155 1.00 0.00 C ATOM 246 CD1 PHE A 16 -1.551 -12.476 -14.064 1.00 0.00 C ATOM 247 CD2 PHE A 16 -0.290 -12.664 -16.127 1.00 0.00 C ATOM 248 CE1 PHE A 16 -1.154 -11.137 -13.945 1.00 0.00 C ATOM 249 CE2 PHE A 16 0.106 -11.326 -16.007 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.326 -10.562 -14.915 1.00 0.00 C ATOM 0 H PHE A 16 -2.791 -16.820 -15.412 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.631 -14.205 -14.940 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.385 -15.215 -14.339 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.946 -15.197 -16.035 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.189 -12.918 -13.313 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.045 -13.252 -16.969 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.488 -10.548 -13.103 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.745 -10.883 -16.757 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.020 -9.530 -14.822 1.00 0.00 H new ATOM 260 N ASN A 17 -2.826 -14.840 -18.093 1.00 0.00 N ATOM 261 CA ASN A 17 -2.976 -14.336 -19.450 1.00 0.00 C ATOM 262 C ASN A 17 -4.450 -14.121 -19.783 1.00 0.00 C ATOM 263 O ASN A 17 -4.802 -13.136 -20.434 1.00 0.00 O ATOM 264 CB ASN A 17 -2.360 -15.319 -20.443 1.00 0.00 C ATOM 265 CG ASN A 17 -0.842 -15.244 -20.368 1.00 0.00 C ATOM 266 OD1 ASN A 17 -0.296 -14.298 -19.800 1.00 0.00 O ATOM 267 ND2 ASN A 17 -0.126 -16.186 -20.911 1.00 0.00 N ATOM 0 H ASN A 17 -2.422 -15.775 -18.033 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.459 -13.379 -19.522 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.695 -16.332 -20.221 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.695 -15.087 -21.454 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.892 -16.142 -20.867 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.583 -16.968 -21.380 1.00 0.00 H new ATOM 274 N TYR A 18 -5.314 -15.056 -19.382 1.00 0.00 N ATOM 275 CA TYR A 18 -6.735 -14.976 -19.689 1.00 0.00 C ATOM 276 C TYR A 18 -7.377 -13.730 -19.104 1.00 0.00 C ATOM 277 O TYR A 18 -8.025 -12.940 -19.794 1.00 0.00 O ATOM 278 CB TYR A 18 -7.442 -16.234 -19.160 1.00 0.00 C ATOM 279 CG TYR A 18 -8.937 -16.090 -19.348 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.690 -15.349 -18.430 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.568 -16.693 -20.445 1.00 0.00 C ATOM 282 CE1 TYR A 18 -11.070 -15.207 -18.608 1.00 0.00 C ATOM 283 CE2 TYR A 18 -10.950 -16.552 -20.620 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.701 -15.808 -19.704 1.00 0.00 C ATOM 285 OH TYR A 18 -13.062 -15.665 -19.880 1.00 0.00 O ATOM 0 H TYR A 18 -5.048 -15.879 -18.842 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.842 -14.915 -20.772 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.082 -17.116 -19.689 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.210 -16.378 -18.105 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -9.205 -14.886 -17.583 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -8.989 -17.266 -21.154 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.649 -14.633 -17.900 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.437 -17.018 -21.464 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.408 -15.013 -19.236 1.00 0.00 H new ATOM 295 N LYS A 19 -7.191 -13.583 -17.804 1.00 0.00 N ATOM 296 CA LYS A 19 -7.752 -12.470 -17.075 1.00 0.00 C ATOM 297 C LYS A 19 -7.177 -11.153 -17.568 1.00 0.00 C ATOM 298 O LYS A 19 -7.875 -10.144 -17.661 1.00 0.00 O ATOM 299 CB LYS A 19 -7.470 -12.619 -15.579 1.00 0.00 C ATOM 300 CG LYS A 19 -7.991 -13.967 -15.052 1.00 0.00 C ATOM 301 CD LYS A 19 -9.507 -13.906 -14.826 1.00 0.00 C ATOM 302 CE LYS A 19 -9.999 -15.254 -14.294 1.00 0.00 C ATOM 303 NZ LYS A 19 -11.468 -15.180 -14.059 1.00 0.00 N ATOM 0 H LYS A 19 -6.649 -14.230 -17.231 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.829 -12.468 -17.243 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.398 -12.544 -15.398 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.944 -11.803 -15.033 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.755 -14.758 -15.764 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.488 -14.218 -14.118 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.748 -13.114 -14.117 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.015 -13.664 -15.760 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.772 -16.045 -15.008 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.482 -15.503 -13.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.661 -15.264 -13.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.830 -14.269 -14.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.940 -15.955 -14.566 1.00 0.00 H new ATOM 317 N SER A 20 -5.882 -11.169 -17.864 1.00 0.00 N ATOM 318 CA SER A 20 -5.213 -9.969 -18.329 1.00 0.00 C ATOM 319 C SER A 20 -5.864 -9.426 -19.598 1.00 0.00 C ATOM 320 O SER A 20 -6.114 -8.230 -19.746 1.00 0.00 O ATOM 321 CB SER A 20 -3.724 -10.222 -18.555 1.00 0.00 C ATOM 322 OG SER A 20 -3.131 -10.664 -17.342 1.00 0.00 O ATOM 0 H SER A 20 -5.284 -11.992 -17.790 1.00 0.00 H new ATOM 0 HA SER A 20 -5.316 -9.215 -17.549 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.585 -10.971 -19.335 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.237 -9.310 -18.899 1.00 0.00 H new ATOM 0 HG SER A 20 -3.014 -11.637 -17.371 1.00 0.00 H new ATOM 328 N ASN A 21 -6.185 -10.374 -20.482 1.00 0.00 N ATOM 329 CA ASN A 21 -6.873 -10.052 -21.728 1.00 0.00 C ATOM 330 C ASN A 21 -8.253 -9.461 -21.443 1.00 0.00 C ATOM 331 O ASN A 21 -8.704 -8.558 -22.150 1.00 0.00 O ATOM 332 CB ASN A 21 -7.012 -11.297 -22.623 1.00 0.00 C ATOM 333 CG ASN A 21 -5.735 -11.514 -23.430 1.00 0.00 C ATOM 334 OD1 ASN A 21 -5.126 -10.550 -23.896 1.00 0.00 O ATOM 335 ND2 ASN A 21 -5.297 -12.724 -23.630 1.00 0.00 N ATOM 0 H ASN A 21 -5.979 -11.365 -20.356 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.272 -9.312 -22.257 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.216 -12.174 -22.009 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.860 -11.176 -23.297 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.447 -12.875 -24.174 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.803 -13.520 -23.243 1.00 0.00 H new ATOM 342 N VAL A 22 -8.927 -9.967 -20.409 1.00 0.00 N ATOM 343 CA VAL A 22 -10.254 -9.478 -20.044 1.00 0.00 C ATOM 344 C VAL A 22 -10.188 -8.019 -19.611 1.00 0.00 C ATOM 345 O VAL A 22 -10.974 -7.187 -20.066 1.00 0.00 O ATOM 346 CB VAL A 22 -10.820 -10.325 -18.912 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.162 -9.745 -18.458 1.00 0.00 C ATOM 348 CG2 VAL A 22 -11.025 -11.759 -19.411 1.00 0.00 C ATOM 0 H VAL A 22 -8.575 -10.714 -19.811 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.904 -9.553 -20.916 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.125 -10.324 -18.072 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.566 -10.352 -17.648 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.017 -8.723 -18.108 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.861 -9.746 -19.295 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.430 -12.370 -18.605 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.721 -11.756 -20.250 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.069 -12.172 -19.734 1.00 0.00 H new ATOM 358 N CYS A 23 -9.233 -7.714 -18.731 1.00 0.00 N ATOM 359 CA CYS A 23 -9.059 -6.351 -18.245 1.00 0.00 C ATOM 360 C CYS A 23 -8.593 -5.462 -19.378 1.00 0.00 C ATOM 361 O CYS A 23 -9.023 -4.306 -19.463 1.00 0.00 O ATOM 362 CB CYS A 23 -8.028 -6.294 -17.111 1.00 0.00 C ATOM 363 SG CYS A 23 -8.743 -6.916 -15.566 1.00 0.00 S ATOM 0 H CYS A 23 -8.574 -8.390 -18.344 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.019 -6.004 -17.863 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.153 -6.887 -17.378 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.688 -5.268 -16.973 1.00 0.00 H new ATOM 368 N ASN A 24 -7.732 -5.936 -20.252 1.00 0.00 N ATOM 369 CA ASN A 24 -7.252 -5.123 -21.343 1.00 0.00 C ATOM 370 C ASN A 24 -8.384 -4.791 -22.291 1.00 0.00 C ATOM 371 O ASN A 24 -8.357 -3.742 -22.938 1.00 0.00 O ATOM 372 CB ASN A 24 -6.135 -5.845 -22.083 1.00 0.00 C ATOM 373 CG ASN A 24 -4.897 -5.921 -21.200 1.00 0.00 C ATOM 374 OD1 ASN A 24 -4.751 -5.135 -20.263 1.00 0.00 O ATOM 375 ND2 ASN A 24 -3.999 -6.831 -21.439 1.00 0.00 N ATOM 0 H ASN A 24 -7.351 -6.882 -20.226 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.857 -4.191 -20.937 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.458 -6.849 -22.359 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.901 -5.320 -23.009 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.169 -6.896 -20.849 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.124 -7.480 -22.216 1.00 0.00 H new ATOM 382 N GLY A 25 -9.399 -5.661 -22.392 1.00 0.00 N ATOM 383 CA GLY A 25 -10.514 -5.387 -23.285 1.00 0.00 C ATOM 384 C GLY A 25 -11.552 -4.516 -22.611 1.00 0.00 C ATOM 385 O GLY A 25 -12.637 -4.299 -23.159 1.00 0.00 O ATOM 0 H GLY A 25 -9.464 -6.538 -21.876 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.149 -4.893 -24.185 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.971 -6.325 -23.599 1.00 0.00 H new ATOM 389 N CYS A 26 -11.272 -4.084 -21.381 1.00 0.00 N ATOM 390 CA CYS A 26 -12.251 -3.329 -20.613 1.00 0.00 C ATOM 391 C CYS A 26 -12.311 -1.879 -21.016 1.00 0.00 C ATOM 392 O CYS A 26 -13.372 -1.264 -20.897 1.00 0.00 O ATOM 393 CB CYS A 26 -11.986 -3.411 -19.112 1.00 0.00 C ATOM 394 SG CYS A 26 -13.374 -2.587 -18.279 1.00 0.00 S ATOM 0 H CYS A 26 -10.385 -4.244 -20.903 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.211 -3.794 -20.837 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.906 -4.450 -18.791 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.043 -2.926 -18.860 1.00 0.00 H new ATOM 399 N GLY A 27 -11.247 -1.314 -21.561 1.00 0.00 N ATOM 400 CA GLY A 27 -11.271 0.066 -22.024 1.00 0.00 C ATOM 401 C GLY A 27 -10.200 0.910 -21.335 1.00 0.00 C ATOM 402 O GLY A 27 -9.017 0.577 -21.384 1.00 0.00 O ATOM 0 H GLY A 27 -10.354 -1.789 -21.694 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.116 0.091 -23.103 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.254 0.497 -21.833 1.00 0.00 H new ATOM 406 N ASP A 28 -10.615 1.995 -20.677 1.00 0.00 N ATOM 407 CA ASP A 28 -9.670 2.870 -19.965 1.00 0.00 C ATOM 408 C ASP A 28 -9.623 2.479 -18.487 1.00 0.00 C ATOM 409 O ASP A 28 -9.053 3.203 -17.666 1.00 0.00 O ATOM 410 CB ASP A 28 -10.117 4.319 -20.120 1.00 0.00 C ATOM 411 CG ASP A 28 -9.944 4.754 -21.570 1.00 0.00 C ATOM 412 OD1 ASP A 28 -9.217 4.083 -22.287 1.00 0.00 O ATOM 413 OD2 ASP A 28 -10.549 5.744 -21.948 1.00 0.00 O ATOM 0 H ASP A 28 -11.590 2.290 -20.620 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.671 2.759 -20.386 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.160 4.423 -19.820 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.531 4.963 -19.464 1.00 0.00 H new ATOM 418 N GLN A 29 -10.194 1.337 -18.149 1.00 0.00 N ATOM 419 CA GLN A 29 -10.178 0.870 -16.759 1.00 0.00 C ATOM 420 C GLN A 29 -9.109 -0.193 -16.589 1.00 0.00 C ATOM 421 O GLN A 29 -9.055 -0.871 -15.564 1.00 0.00 O ATOM 422 CB GLN A 29 -11.534 0.308 -16.356 1.00 0.00 C ATOM 423 CG GLN A 29 -12.631 1.321 -16.686 1.00 0.00 C ATOM 424 CD GLN A 29 -12.343 2.652 -15.996 1.00 0.00 C ATOM 425 OE1 GLN A 29 -12.018 2.679 -14.810 1.00 0.00 O ATOM 426 NE2 GLN A 29 -12.443 3.764 -16.674 1.00 0.00 N ATOM 0 H GLN A 29 -10.671 0.716 -18.803 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.955 1.719 -16.113 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.721 -0.629 -16.881 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.543 0.083 -15.290 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.689 1.467 -17.765 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.599 0.938 -16.364 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.713 3.739 -17.657 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.251 4.657 -16.220 1.00 0.00 H new ATOM 435 N VAL A 30 -8.274 -0.351 -17.614 1.00 0.00 N ATOM 436 CA VAL A 30 -7.234 -1.360 -17.570 1.00 0.00 C ATOM 437 C VAL A 30 -6.538 -1.379 -16.227 1.00 0.00 C ATOM 438 O VAL A 30 -6.383 -2.439 -15.624 1.00 0.00 O ATOM 439 CB VAL A 30 -6.182 -1.105 -18.652 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.320 -2.357 -18.855 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.873 -0.729 -19.954 1.00 0.00 C ATOM 0 H VAL A 30 -8.301 0.201 -18.471 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.720 -2.321 -17.740 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.536 -0.285 -18.338 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.575 -2.165 -19.627 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.818 -2.609 -17.921 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.954 -3.189 -19.162 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.124 -0.547 -20.724 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.526 -1.543 -20.268 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.465 0.174 -19.804 1.00 0.00 H new ATOM 451 N ALA A 31 -6.072 -0.218 -15.760 1.00 0.00 N ATOM 452 CA ALA A 31 -5.354 -0.160 -14.512 1.00 0.00 C ATOM 453 C ALA A 31 -6.232 -0.493 -13.319 1.00 0.00 C ATOM 454 O ALA A 31 -5.811 -1.193 -12.401 1.00 0.00 O ATOM 455 CB ALA A 31 -4.628 1.176 -14.325 1.00 0.00 C ATOM 0 H ALA A 31 -6.184 0.679 -16.232 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.590 -0.936 -14.565 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.101 1.173 -13.371 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.912 1.317 -15.135 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.354 1.989 -14.336 1.00 0.00 H new ATOM 461 N ALA A 32 -7.477 -0.001 -13.337 1.00 0.00 N ATOM 462 CA ALA A 32 -8.418 -0.266 -12.260 1.00 0.00 C ATOM 463 C ALA A 32 -8.741 -1.757 -12.208 1.00 0.00 C ATOM 464 O ALA A 32 -8.837 -2.368 -11.146 1.00 0.00 O ATOM 465 CB ALA A 32 -9.720 0.499 -12.526 1.00 0.00 C ATOM 0 H ALA A 32 -7.849 0.581 -14.088 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.974 0.051 -11.316 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.428 0.303 -11.721 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.511 1.568 -12.573 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.148 0.171 -13.473 1.00 0.00 H new ATOM 471 N CYS A 33 -8.918 -2.301 -13.403 1.00 0.00 N ATOM 472 CA CYS A 33 -9.249 -3.704 -13.539 1.00 0.00 C ATOM 473 C CYS A 33 -8.088 -4.578 -13.096 1.00 0.00 C ATOM 474 O CYS A 33 -8.267 -5.667 -12.550 1.00 0.00 O ATOM 475 CB CYS A 33 -9.625 -4.022 -14.989 1.00 0.00 C ATOM 476 SG CYS A 33 -10.298 -5.700 -15.124 1.00 0.00 S ATOM 0 H CYS A 33 -8.838 -1.793 -14.284 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.104 -3.917 -12.897 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.360 -3.300 -15.346 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.747 -3.925 -15.627 1.00 0.00 H new ATOM 481 N GLU A 34 -6.871 -4.077 -13.340 1.00 0.00 N ATOM 482 CA GLU A 34 -5.651 -4.790 -12.990 1.00 0.00 C ATOM 483 C GLU A 34 -5.306 -4.597 -11.522 1.00 0.00 C ATOM 484 O GLU A 34 -4.453 -5.312 -10.985 1.00 0.00 O ATOM 485 CB GLU A 34 -4.492 -4.279 -13.857 1.00 0.00 C ATOM 486 CG GLU A 34 -4.539 -4.918 -15.245 1.00 0.00 C ATOM 487 CD GLU A 34 -3.611 -4.179 -16.193 1.00 0.00 C ATOM 488 OE1 GLU A 34 -2.913 -3.291 -15.735 1.00 0.00 O ATOM 489 OE2 GLU A 34 -3.609 -4.516 -17.366 1.00 0.00 O ATOM 0 H GLU A 34 -6.712 -3.172 -13.783 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.812 -5.853 -13.169 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.549 -3.194 -13.948 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.541 -4.509 -13.376 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.246 -5.966 -15.181 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.558 -4.894 -15.630 1.00 0.00 H new ATOM 496 N ALA A 35 -5.893 -3.594 -10.869 1.00 0.00 N ATOM 497 CA ALA A 35 -5.585 -3.246 -9.494 1.00 0.00 C ATOM 498 C ALA A 35 -5.560 -4.431 -8.562 1.00 0.00 C ATOM 499 O ALA A 35 -4.566 -4.667 -7.873 1.00 0.00 O ATOM 500 CB ALA A 35 -6.683 -2.323 -8.962 1.00 0.00 C ATOM 0 H ALA A 35 -6.604 -2.997 -11.291 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.596 -2.789 -9.514 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.463 -2.054 -7.929 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.726 -1.420 -9.571 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.643 -2.837 -9.007 1.00 0.00 H new ATOM 506 N GLU A 36 -6.671 -5.139 -8.517 1.00 0.00 N ATOM 507 CA GLU A 36 -6.787 -6.262 -7.600 1.00 0.00 C ATOM 508 C GLU A 36 -6.630 -7.598 -8.291 1.00 0.00 C ATOM 509 O GLU A 36 -7.367 -8.536 -8.018 1.00 0.00 O ATOM 510 CB GLU A 36 -8.128 -6.206 -6.868 1.00 0.00 C ATOM 511 CG GLU A 36 -8.214 -4.914 -6.051 1.00 0.00 C ATOM 512 CD GLU A 36 -7.198 -4.937 -4.911 1.00 0.00 C ATOM 513 OE1 GLU A 36 -6.891 -3.872 -4.397 1.00 0.00 O ATOM 514 OE2 GLU A 36 -6.751 -6.016 -4.563 1.00 0.00 O ATOM 0 H GLU A 36 -7.495 -4.964 -9.093 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.970 -6.174 -6.883 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.947 -6.250 -7.585 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.232 -7.070 -6.212 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.027 -4.055 -6.696 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.220 -4.797 -5.648 1.00 0.00 H new ATOM 521 N CYS A 37 -5.684 -7.677 -9.231 1.00 0.00 N ATOM 522 CA CYS A 37 -5.485 -8.910 -9.980 1.00 0.00 C ATOM 523 C CYS A 37 -6.803 -9.345 -10.607 1.00 0.00 C ATOM 524 O CYS A 37 -7.139 -10.530 -10.632 1.00 0.00 O ATOM 525 CB CYS A 37 -4.924 -10.015 -9.070 1.00 0.00 C ATOM 526 SG CYS A 37 -3.354 -10.609 -9.698 1.00 0.00 S ATOM 0 H CYS A 37 -5.057 -6.914 -9.485 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.758 -8.730 -10.772 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.796 -9.631 -8.058 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.634 -10.840 -9.010 1.00 0.00 H new ATOM 531 N PHE A 38 -7.538 -8.394 -11.161 1.00 0.00 N ATOM 532 CA PHE A 38 -8.787 -8.691 -11.822 1.00 0.00 C ATOM 533 C PHE A 38 -9.855 -9.068 -10.816 1.00 0.00 C ATOM 534 O PHE A 38 -10.944 -9.501 -11.194 1.00 0.00 O ATOM 535 CB PHE A 38 -8.597 -9.786 -12.899 1.00 0.00 C ATOM 536 CG PHE A 38 -7.137 -9.850 -13.314 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.426 -11.065 -13.265 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.493 -8.694 -13.743 1.00 0.00 C ATOM 539 CE1 PHE A 38 -5.080 -11.105 -13.652 1.00 0.00 C ATOM 540 CE2 PHE A 38 -5.151 -8.742 -14.123 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.447 -9.940 -14.084 1.00 0.00 C ATOM 0 H PHE A 38 -7.284 -7.406 -11.163 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.126 -7.790 -12.333 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.917 -10.752 -12.509 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.222 -9.569 -13.765 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.918 -11.966 -12.929 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.032 -7.759 -13.782 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.534 -12.036 -13.616 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.655 -7.840 -14.450 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.411 -9.968 -14.388 1.00 0.00 H new ATOM 551 N ARG A 39 -9.563 -8.884 -9.524 1.00 0.00 N ATOM 552 CA ARG A 39 -10.509 -9.170 -8.455 1.00 0.00 C ATOM 553 C ARG A 39 -11.185 -7.863 -8.028 1.00 0.00 C ATOM 554 O ARG A 39 -10.876 -7.285 -6.987 1.00 0.00 O ATOM 555 CB ARG A 39 -9.787 -9.810 -7.272 1.00 0.00 C ATOM 556 CG ARG A 39 -10.804 -10.424 -6.321 1.00 0.00 C ATOM 557 CD ARG A 39 -10.074 -11.035 -5.125 1.00 0.00 C ATOM 558 NE ARG A 39 -9.229 -12.141 -5.563 1.00 0.00 N ATOM 559 CZ ARG A 39 -9.735 -13.351 -5.767 1.00 0.00 C ATOM 560 NH1 ARG A 39 -8.960 -14.326 -6.156 1.00 0.00 N ATOM 561 NH2 ARG A 39 -11.009 -13.562 -5.583 1.00 0.00 N ATOM 0 H ARG A 39 -8.663 -8.533 -9.196 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.266 -9.870 -8.810 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.097 -10.576 -7.626 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.191 -9.062 -6.749 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.507 -9.663 -5.982 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.385 -11.189 -6.836 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.466 -10.275 -4.634 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.797 -11.389 -4.390 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.233 -11.982 -5.715 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.965 -14.159 -6.303 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.349 -15.256 -6.313 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.614 -12.798 -5.283 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.400 -14.491 -5.739 1.00 0.00 H new ATOM 575 N ASN A 40 -12.120 -7.425 -8.859 1.00 0.00 N ATOM 576 CA ASN A 40 -12.839 -6.182 -8.574 1.00 0.00 C ATOM 577 C ASN A 40 -14.149 -6.151 -9.335 1.00 0.00 C ATOM 578 O ASN A 40 -14.409 -6.992 -10.217 1.00 0.00 O ATOM 579 CB ASN A 40 -11.954 -4.990 -8.945 1.00 0.00 C ATOM 580 CG ASN A 40 -11.545 -5.057 -10.409 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.390 -5.004 -11.289 1.00 0.00 O ATOM 582 ND2 ASN A 40 -10.282 -5.152 -10.720 1.00 0.00 N ATOM 0 H ASN A 40 -12.398 -7.897 -9.720 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.071 -6.126 -7.510 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.490 -4.060 -8.754 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.065 -4.981 -8.314 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.999 -5.182 -11.699 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.577 -5.196 -9.984 1.00 0.00 H new ATOM 589 N ASP A 41 -15.000 -5.189 -8.974 1.00 0.00 N ATOM 590 CA ASP A 41 -16.298 -5.095 -9.600 1.00 0.00 C ATOM 591 C ASP A 41 -16.127 -4.669 -11.052 1.00 0.00 C ATOM 592 O ASP A 41 -16.945 -5.024 -11.896 1.00 0.00 O ATOM 593 CB ASP A 41 -17.196 -4.106 -8.851 1.00 0.00 C ATOM 594 CG ASP A 41 -17.256 -4.464 -7.369 1.00 0.00 C ATOM 595 OD1 ASP A 41 -17.403 -3.556 -6.566 1.00 0.00 O ATOM 596 OD2 ASP A 41 -17.151 -5.638 -7.058 1.00 0.00 O ATOM 0 H ASP A 41 -14.810 -4.482 -8.264 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.780 -6.072 -9.565 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -16.813 -3.093 -8.972 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -18.199 -4.121 -9.277 1.00 0.00 H new ATOM 601 N VAL A 42 -15.092 -3.928 -11.398 1.00 0.00 N ATOM 602 CA VAL A 42 -14.875 -3.547 -12.775 1.00 0.00 C ATOM 603 C VAL A 42 -14.594 -4.790 -13.631 1.00 0.00 C ATOM 604 O VAL A 42 -15.116 -4.928 -14.733 1.00 0.00 O ATOM 605 CB VAL A 42 -13.711 -2.559 -12.874 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.259 -2.425 -14.324 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.147 -1.193 -12.357 1.00 0.00 C ATOM 0 H VAL A 42 -14.391 -3.580 -10.744 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.776 -3.062 -13.150 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.883 -2.932 -12.271 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.430 -1.719 -14.383 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.935 -3.397 -14.695 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -14.088 -2.062 -14.932 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.314 -0.494 -12.430 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.982 -0.827 -12.955 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.457 -1.280 -11.316 1.00 0.00 H new ATOM 617 N TYR A 43 -13.770 -5.697 -13.110 1.00 0.00 N ATOM 618 CA TYR A 43 -13.426 -6.923 -13.812 1.00 0.00 C ATOM 619 C TYR A 43 -14.689 -7.672 -14.175 1.00 0.00 C ATOM 620 O TYR A 43 -14.867 -8.075 -15.321 1.00 0.00 O ATOM 621 CB TYR A 43 -12.563 -7.817 -12.899 1.00 0.00 C ATOM 622 CG TYR A 43 -12.451 -9.211 -13.485 1.00 0.00 C ATOM 623 CD1 TYR A 43 -13.178 -10.272 -12.920 1.00 0.00 C ATOM 624 CD2 TYR A 43 -11.640 -9.438 -14.597 1.00 0.00 C ATOM 625 CE1 TYR A 43 -13.090 -11.556 -13.473 1.00 0.00 C ATOM 626 CE2 TYR A 43 -11.549 -10.722 -15.146 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.274 -11.780 -14.585 1.00 0.00 C ATOM 628 OH TYR A 43 -12.187 -13.041 -15.137 1.00 0.00 O ATOM 0 H TYR A 43 -13.327 -5.601 -12.196 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.872 -6.672 -14.716 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.570 -7.382 -12.785 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -13.005 -7.867 -11.904 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -13.805 -10.098 -12.058 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -11.082 -8.623 -15.034 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -13.652 -12.371 -13.041 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -10.918 -10.897 -16.005 1.00 0.00 H new ATOM 0 HH TYR A 43 -12.011 -12.966 -16.098 1.00 0.00 H new ATOM 638 N THR A 44 -15.551 -7.874 -13.202 1.00 0.00 N ATOM 639 CA THR A 44 -16.777 -8.608 -13.466 1.00 0.00 C ATOM 640 C THR A 44 -17.594 -7.942 -14.561 1.00 0.00 C ATOM 641 O THR A 44 -17.985 -8.558 -15.532 1.00 0.00 O ATOM 642 CB THR A 44 -17.621 -8.788 -12.206 1.00 0.00 C ATOM 643 OG1 THR A 44 -18.952 -9.083 -12.585 1.00 0.00 O ATOM 644 CG2 THR A 44 -17.620 -7.547 -11.377 1.00 0.00 C ATOM 0 H THR A 44 -15.434 -7.551 -12.242 1.00 0.00 H new ATOM 0 HA THR A 44 -16.481 -9.599 -13.810 1.00 0.00 H new ATOM 0 HB THR A 44 -17.196 -9.601 -11.617 1.00 0.00 H new ATOM 0 HG1 THR A 44 -19.502 -9.202 -11.783 1.00 0.00 H new ATOM 0 HG21 THR A 44 -18.229 -7.704 -10.486 1.00 0.00 H new ATOM 0 HG22 THR A 44 -16.599 -7.308 -11.081 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.032 -6.721 -11.957 1.00 0.00 H new ATOM 652 N ALA A 45 -17.800 -6.634 -14.407 1.00 0.00 N ATOM 653 CA ALA A 45 -18.524 -5.772 -15.349 1.00 0.00 C ATOM 654 C ALA A 45 -17.915 -5.893 -16.742 1.00 0.00 C ATOM 655 O ALA A 45 -18.622 -6.048 -17.734 1.00 0.00 O ATOM 656 CB ALA A 45 -18.341 -4.351 -14.811 1.00 0.00 C ATOM 0 H ALA A 45 -17.456 -6.124 -13.593 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.576 -6.044 -15.432 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.856 -3.646 -15.464 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.758 -4.286 -13.806 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.279 -4.108 -14.780 1.00 0.00 H new ATOM 662 N CYS A 46 -16.580 -5.832 -16.794 1.00 0.00 N ATOM 663 CA CYS A 46 -15.874 -5.943 -18.069 1.00 0.00 C ATOM 664 C CYS A 46 -16.001 -7.363 -18.618 1.00 0.00 C ATOM 665 O CYS A 46 -16.237 -7.575 -19.811 1.00 0.00 O ATOM 666 CB CYS A 46 -14.397 -5.519 -17.917 1.00 0.00 C ATOM 667 SG CYS A 46 -14.334 -3.913 -17.084 1.00 0.00 S ATOM 0 H CYS A 46 -15.977 -5.708 -15.981 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.332 -5.263 -18.787 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.848 -6.264 -17.342 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.920 -5.456 -18.895 1.00 0.00 H new ATOM 672 N HIS A 47 -15.840 -8.340 -17.725 1.00 0.00 N ATOM 673 CA HIS A 47 -15.920 -9.740 -18.118 1.00 0.00 C ATOM 674 C HIS A 47 -17.334 -10.091 -18.557 1.00 0.00 C ATOM 675 O HIS A 47 -17.527 -10.791 -19.552 1.00 0.00 O ATOM 676 CB HIS A 47 -15.500 -10.634 -16.952 1.00 0.00 C ATOM 677 CG HIS A 47 -15.364 -12.052 -17.427 1.00 0.00 C ATOM 678 ND1 HIS A 47 -15.988 -13.111 -16.790 1.00 0.00 N ATOM 679 CD2 HIS A 47 -14.676 -12.601 -18.481 1.00 0.00 C ATOM 680 CE1 HIS A 47 -15.669 -14.232 -17.460 1.00 0.00 C ATOM 681 NE2 HIS A 47 -14.871 -13.978 -18.500 1.00 0.00 N ATOM 0 H HIS A 47 -15.655 -8.186 -16.734 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.244 -9.904 -18.957 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.554 -10.287 -16.537 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.239 -10.577 -16.153 1.00 0.00 H new ATOM 0 HD1 HIS A 47 -16.582 -13.052 -15.963 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -14.075 -12.048 -19.188 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -16.016 -15.218 -17.190 1.00 0.00 H new ATOM 689 N GLU A 48 -18.321 -9.606 -17.816 1.00 0.00 N ATOM 690 CA GLU A 48 -19.714 -9.867 -18.129 1.00 0.00 C ATOM 691 C GLU A 48 -20.119 -9.160 -19.411 1.00 0.00 C ATOM 692 O GLU A 48 -21.044 -9.583 -20.102 1.00 0.00 O ATOM 693 CB GLU A 48 -20.608 -9.425 -16.970 1.00 0.00 C ATOM 694 CG GLU A 48 -20.235 -10.205 -15.692 1.00 0.00 C ATOM 695 CD GLU A 48 -20.925 -11.569 -15.660 1.00 0.00 C ATOM 696 OE1 GLU A 48 -20.451 -12.426 -14.932 1.00 0.00 O ATOM 697 OE2 GLU A 48 -21.909 -11.741 -16.359 1.00 0.00 O ATOM 0 H GLU A 48 -18.178 -9.026 -16.989 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.839 -10.940 -18.278 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -20.494 -8.354 -16.799 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.655 -9.599 -17.220 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -19.154 -10.339 -15.646 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -20.522 -9.628 -14.813 1.00 0.00 H new ATOM 704 N ALA A 49 -19.436 -8.053 -19.708 1.00 0.00 N ATOM 705 CA ALA A 49 -19.746 -7.260 -20.887 1.00 0.00 C ATOM 706 C ALA A 49 -19.188 -7.915 -22.135 1.00 0.00 C ATOM 707 O ALA A 49 -19.678 -7.679 -23.239 1.00 0.00 O ATOM 708 CB ALA A 49 -19.147 -5.858 -20.743 1.00 0.00 C ATOM 0 H ALA A 49 -18.666 -7.690 -19.146 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.830 -7.191 -20.978 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.383 -5.269 -21.629 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.566 -5.372 -19.862 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -18.065 -5.934 -20.635 1.00 0.00 H new ATOM 714 N GLN A 50 -18.164 -8.754 -21.958 1.00 0.00 N ATOM 715 CA GLN A 50 -17.560 -9.452 -23.096 1.00 0.00 C ATOM 716 C GLN A 50 -18.242 -10.804 -23.295 1.00 0.00 C ATOM 717 O GLN A 50 -18.509 -11.532 -22.340 1.00 0.00 O ATOM 718 CB GLN A 50 -16.059 -9.624 -22.863 1.00 0.00 C ATOM 719 CG GLN A 50 -15.386 -8.254 -22.850 1.00 0.00 C ATOM 720 CD GLN A 50 -15.433 -7.647 -24.244 1.00 0.00 C ATOM 721 OE1 GLN A 50 -15.002 -8.279 -25.208 1.00 0.00 O ATOM 722 NE2 GLN A 50 -15.937 -6.458 -24.412 1.00 0.00 N ATOM 0 H GLN A 50 -17.741 -8.964 -21.054 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.700 -8.861 -24.001 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.883 -10.136 -21.917 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.627 -10.246 -23.647 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.889 -7.598 -22.140 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -14.352 -8.349 -22.519 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -16.293 -5.937 -23.611 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -15.976 -6.048 -25.345 1.00 0.00 H new ATOM 731 N LYS A 51 -18.502 -11.134 -24.561 1.00 0.00 N ATOM 732 CA LYS A 51 -19.131 -12.406 -24.907 1.00 0.00 C ATOM 733 C LYS A 51 -18.093 -13.523 -24.906 1.00 0.00 C ATOM 734 O LYS A 51 -17.054 -13.336 -24.294 1.00 0.00 O ATOM 735 CB LYS A 51 -19.778 -12.313 -26.292 1.00 0.00 C ATOM 736 CG LYS A 51 -20.956 -11.342 -26.240 1.00 0.00 C ATOM 737 CD LYS A 51 -21.591 -11.233 -27.628 1.00 0.00 C ATOM 738 CE LYS A 51 -22.763 -10.252 -27.574 1.00 0.00 C ATOM 739 NZ LYS A 51 -23.370 -10.127 -28.929 1.00 0.00 N ATOM 0 H LYS A 51 -18.287 -10.539 -25.361 1.00 0.00 H new ATOM 0 HA LYS A 51 -19.898 -12.628 -24.165 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -19.046 -11.974 -27.025 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -20.118 -13.298 -26.613 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -21.695 -11.688 -25.517 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -20.618 -10.361 -25.905 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -20.851 -10.894 -28.353 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -21.937 -12.212 -27.960 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -23.510 -10.600 -26.860 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -22.420 -9.278 -27.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -24.167 -9.460 -28.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -22.656 -9.776 -29.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -23.712 -11.058 -29.243 1.00 0.00 H new