USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 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 46 ASN : amide:sc= 0.00181 X(o=-0.11,f=-0.44) USER MOD Set 1.2: A 49 LYS NZ :NH3+ -121:sc= -0.113 (180deg=-1.76) USER MOD Set 2.1: A 40 HIS : no HD1:sc= -2.9! C(o=-3.8!,f=-13!) USER MOD Set 2.2: A 44 GLN :FLIP amide:sc= -0.889 F(o=-5.7,f=-3.8) USER MOD Single : A 14 ASN :FLIP amide:sc= -1.42! C(o=-3.5!,f=-1.4!) USER MOD Single : A 15 ASN : amide:sc= -0.957 K(o=-0.96,f=-9.8!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= -0.879 F(o=-4.1!,f=-0.88) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0203) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -3.3! C(o=-3.3!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -16.287 9.832 5.647 1.00 0.00 N ATOM 156 CA GLU A 13 -17.615 9.578 5.022 1.00 0.00 C ATOM 157 C GLU A 13 -18.538 9.391 6.228 1.00 0.00 C ATOM 158 O GLU A 13 -19.384 10.225 6.483 1.00 0.00 O ATOM 159 CB GLU A 13 -17.534 8.294 4.140 1.00 0.00 C ATOM 160 CG GLU A 13 -18.441 8.447 2.866 1.00 0.00 C ATOM 161 CD GLU A 13 -19.883 7.918 3.052 1.00 0.00 C ATOM 162 OE1 GLU A 13 -20.244 7.619 4.182 1.00 0.00 O ATOM 163 OE2 GLU A 13 -20.559 7.845 2.033 1.00 0.00 O ATOM 0 HA GLU A 13 -17.964 10.373 4.363 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -16.501 8.116 3.840 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -17.852 7.427 4.719 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -18.484 9.500 2.588 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -17.975 7.917 2.035 1.00 0.00 H new ATOM 170 N ASN A 14 -18.330 8.294 6.924 1.00 0.00 N ATOM 171 CA ASN A 14 -19.140 7.950 8.144 1.00 0.00 C ATOM 172 C ASN A 14 -19.654 9.175 8.906 1.00 0.00 C ATOM 173 O ASN A 14 -20.826 9.302 9.202 1.00 0.00 O ATOM 174 CB ASN A 14 -18.280 7.078 9.135 1.00 0.00 C ATOM 175 CG ASN A 14 -17.154 7.897 9.813 1.00 0.00 C ATOM 176 OD1 ASN A 14 -16.287 8.508 9.061 1.00 0.00 O flip ATOM 177 ND2 ASN A 14 -17.057 7.989 11.019 1.00 0.00 N flip ATOM 0 H ASN A 14 -17.614 7.605 6.692 1.00 0.00 H new ATOM 0 HA ASN A 14 -20.007 7.400 7.779 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -18.930 6.655 9.901 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -17.841 6.241 8.592 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -17.729 7.515 11.622 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -16.303 8.540 11.429 1.00 0.00 H new ATOM 184 N ASN A 15 -18.732 10.055 9.169 1.00 0.00 N ATOM 185 CA ASN A 15 -19.007 11.307 9.909 1.00 0.00 C ATOM 186 C ASN A 15 -19.857 12.279 9.124 1.00 0.00 C ATOM 187 O ASN A 15 -20.944 12.588 9.571 1.00 0.00 O ATOM 188 CB ASN A 15 -17.638 11.955 10.290 1.00 0.00 C ATOM 189 CG ASN A 15 -16.764 12.192 9.044 1.00 0.00 C ATOM 190 OD1 ASN A 15 -16.849 11.480 8.063 1.00 0.00 O ATOM 191 ND2 ASN A 15 -15.912 13.172 9.019 1.00 0.00 N ATOM 0 H ASN A 15 -17.758 9.948 8.887 1.00 0.00 H new ATOM 0 HA ASN A 15 -19.582 11.063 10.802 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -17.811 12.902 10.801 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -17.109 11.308 10.990 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.337 13.327 8.191 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -15.818 13.787 9.827 1.00 0.00 H new ATOM 198 N CYS A 16 -19.413 12.736 7.986 1.00 0.00 N ATOM 199 CA CYS A 16 -20.278 13.712 7.249 1.00 0.00 C ATOM 200 C CYS A 16 -21.538 13.099 6.653 1.00 0.00 C ATOM 201 O CYS A 16 -22.440 13.818 6.266 1.00 0.00 O ATOM 202 CB CYS A 16 -19.484 14.345 6.138 1.00 0.00 C ATOM 203 SG CYS A 16 -17.980 15.250 6.588 1.00 0.00 S ATOM 0 H CYS A 16 -18.526 12.492 7.545 1.00 0.00 H new ATOM 0 HA CYS A 16 -20.600 14.446 7.988 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -19.205 13.560 5.435 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -20.142 15.031 5.605 1.00 0.00 H new ATOM 208 N ARG A 17 -21.581 11.797 6.599 1.00 0.00 N ATOM 209 CA ARG A 17 -22.782 11.125 6.024 1.00 0.00 C ATOM 210 C ARG A 17 -23.781 11.055 7.169 1.00 0.00 C ATOM 211 O ARG A 17 -24.881 11.561 7.034 1.00 0.00 O ATOM 212 CB ARG A 17 -22.392 9.714 5.528 1.00 0.00 C ATOM 213 CG ARG A 17 -23.663 8.943 5.023 1.00 0.00 C ATOM 214 CD ARG A 17 -23.553 8.585 3.516 1.00 0.00 C ATOM 215 NE ARG A 17 -24.223 7.264 3.274 1.00 0.00 N ATOM 216 CZ ARG A 17 -23.561 6.253 2.769 1.00 0.00 C ATOM 217 NH1 ARG A 17 -22.722 5.610 3.524 1.00 0.00 N ATOM 218 NH2 ARG A 17 -23.757 5.913 1.525 1.00 0.00 N ATOM 0 H ARG A 17 -20.843 11.172 6.925 1.00 0.00 H new ATOM 0 HA ARG A 17 -23.201 11.656 5.170 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -21.662 9.793 4.722 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -21.917 9.156 6.335 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -23.791 8.031 5.606 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -24.550 9.555 5.189 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -24.022 9.361 2.910 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -22.506 8.536 3.217 1.00 0.00 H new ATOM 0 HE ARG A 17 -25.210 7.152 3.507 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -22.587 5.895 4.494 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -22.198 4.820 3.147 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -24.422 6.433 0.953 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -23.245 5.127 1.124 1.00 0.00 H new ATOM 232 N LYS A 18 -23.388 10.447 8.265 1.00 0.00 N ATOM 233 CA LYS A 18 -24.336 10.361 9.422 1.00 0.00 C ATOM 234 C LYS A 18 -24.710 11.807 9.759 1.00 0.00 C ATOM 235 O LYS A 18 -25.868 12.153 9.907 1.00 0.00 O ATOM 236 CB LYS A 18 -23.630 9.693 10.620 1.00 0.00 C ATOM 237 CG LYS A 18 -23.604 8.155 10.428 1.00 0.00 C ATOM 238 CD LYS A 18 -24.822 7.523 11.144 1.00 0.00 C ATOM 239 CE LYS A 18 -24.768 5.984 11.014 1.00 0.00 C ATOM 240 NZ LYS A 18 -25.542 5.535 9.822 1.00 0.00 N ATOM 0 H LYS A 18 -22.474 10.016 8.407 1.00 0.00 H new ATOM 0 HA LYS A 18 -25.219 9.767 9.188 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -22.613 10.074 10.712 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -24.149 9.944 11.545 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -23.626 7.910 9.366 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -22.679 7.743 10.831 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -24.825 7.808 12.196 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -25.747 7.901 10.709 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -23.732 5.656 10.927 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -25.174 5.522 11.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -25.496 4.499 9.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -26.534 5.831 9.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -25.137 5.961 8.964 1.00 0.00 H new ATOM 254 N LYS A 19 -23.689 12.621 9.864 1.00 0.00 N ATOM 255 CA LYS A 19 -23.910 14.058 10.181 1.00 0.00 C ATOM 256 C LYS A 19 -24.935 14.628 9.203 1.00 0.00 C ATOM 257 O LYS A 19 -25.917 15.157 9.670 1.00 0.00 O ATOM 258 CB LYS A 19 -22.573 14.821 10.072 1.00 0.00 C ATOM 259 CG LYS A 19 -22.657 16.254 10.639 1.00 0.00 C ATOM 260 CD LYS A 19 -22.977 16.275 12.164 1.00 0.00 C ATOM 261 CE LYS A 19 -21.817 15.649 12.979 1.00 0.00 C ATOM 262 NZ LYS A 19 -22.050 15.832 14.442 1.00 0.00 N ATOM 0 H LYS A 19 -22.713 12.349 9.743 1.00 0.00 H new ATOM 0 HA LYS A 19 -24.288 14.166 11.198 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -21.800 14.268 10.605 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -22.269 14.866 9.026 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -21.712 16.767 10.462 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -23.426 16.809 10.102 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -23.144 17.301 12.491 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -23.899 15.725 12.354 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -21.733 14.587 12.748 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -20.873 16.113 12.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -21.264 15.407 14.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -22.107 16.847 14.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -22.941 15.369 14.712 1.00 0.00 H new ATOM 276 N TYR A 20 -24.759 14.539 7.905 1.00 0.00 N ATOM 277 CA TYR A 20 -25.778 15.102 6.973 1.00 0.00 C ATOM 278 C TYR A 20 -27.164 14.536 7.291 1.00 0.00 C ATOM 279 O TYR A 20 -28.170 15.191 7.115 1.00 0.00 O ATOM 280 CB TYR A 20 -25.303 14.735 5.510 1.00 0.00 C ATOM 281 CG TYR A 20 -26.467 14.306 4.607 1.00 0.00 C ATOM 282 CD1 TYR A 20 -27.401 15.223 4.218 1.00 0.00 C ATOM 283 CD2 TYR A 20 -26.611 12.996 4.188 1.00 0.00 C ATOM 284 CE1 TYR A 20 -28.464 14.845 3.433 1.00 0.00 C ATOM 285 CE2 TYR A 20 -27.681 12.624 3.395 1.00 0.00 C ATOM 286 CZ TYR A 20 -28.620 13.560 3.014 1.00 0.00 C ATOM 287 OH TYR A 20 -29.722 13.271 2.234 1.00 0.00 O ATOM 0 H TYR A 20 -23.955 14.101 7.456 1.00 0.00 H new ATOM 0 HA TYR A 20 -25.864 16.184 7.075 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -24.801 15.596 5.067 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -24.570 13.930 5.560 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -27.304 16.253 4.529 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -25.881 12.257 4.483 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -29.193 15.586 3.142 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -27.782 11.598 3.073 1.00 0.00 H new ATOM 0 HH TYR A 20 -29.717 12.319 2.000 1.00 0.00 H new ATOM 297 N ASP A 21 -27.176 13.330 7.765 1.00 0.00 N ATOM 298 CA ASP A 21 -28.469 12.673 8.104 1.00 0.00 C ATOM 299 C ASP A 21 -29.018 13.010 9.491 1.00 0.00 C ATOM 300 O ASP A 21 -30.153 12.689 9.781 1.00 0.00 O ATOM 301 CB ASP A 21 -28.224 11.195 7.953 1.00 0.00 C ATOM 302 CG ASP A 21 -28.573 10.787 6.515 1.00 0.00 C ATOM 303 OD1 ASP A 21 -29.757 10.629 6.261 1.00 0.00 O ATOM 304 OD2 ASP A 21 -27.633 10.654 5.745 1.00 0.00 O ATOM 0 H ASP A 21 -26.345 12.764 7.935 1.00 0.00 H new ATOM 0 HA ASP A 21 -29.246 13.043 7.435 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -27.182 10.960 8.171 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -28.833 10.636 8.664 1.00 0.00 H new ATOM 309 N LEU A 22 -28.215 13.635 10.307 1.00 0.00 N ATOM 310 CA LEU A 22 -28.663 14.017 11.695 1.00 0.00 C ATOM 311 C LEU A 22 -28.790 15.546 11.800 1.00 0.00 C ATOM 312 O LEU A 22 -29.597 16.095 12.522 1.00 0.00 O ATOM 313 CB LEU A 22 -27.628 13.536 12.729 1.00 0.00 C ATOM 314 CG LEU A 22 -27.476 11.998 12.682 1.00 0.00 C ATOM 315 CD1 LEU A 22 -26.079 11.614 13.213 1.00 0.00 C ATOM 316 CD2 LEU A 22 -28.559 11.359 13.580 1.00 0.00 C ATOM 0 H LEU A 22 -27.258 13.904 10.078 1.00 0.00 H new ATOM 0 HA LEU A 22 -29.628 13.550 11.892 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -26.665 14.007 12.532 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -27.935 13.845 13.728 1.00 0.00 H new ATOM 0 HG LEU A 22 -27.590 11.642 11.658 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -25.964 10.531 13.183 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -25.313 12.078 12.591 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -25.972 11.962 14.240 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -28.460 10.274 13.553 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -28.435 11.710 14.605 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -29.547 11.642 13.216 1.00 0.00 H new ATOM 328 N CYS A 23 -27.946 16.179 11.045 1.00 0.00 N ATOM 329 CA CYS A 23 -27.883 17.660 10.984 1.00 0.00 C ATOM 330 C CYS A 23 -29.109 18.232 10.302 1.00 0.00 C ATOM 331 O CYS A 23 -29.539 19.334 10.589 1.00 0.00 O ATOM 332 CB CYS A 23 -26.654 18.096 10.199 1.00 0.00 C ATOM 333 SG CYS A 23 -26.755 19.723 9.411 1.00 0.00 S ATOM 0 H CYS A 23 -27.269 15.711 10.443 1.00 0.00 H new ATOM 0 HA CYS A 23 -27.834 18.030 12.008 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -25.797 18.092 10.872 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -26.457 17.352 9.428 1.00 0.00 H new ATOM 338 N ILE A 24 -29.648 17.453 9.409 1.00 0.00 N ATOM 339 CA ILE A 24 -30.841 17.939 8.688 1.00 0.00 C ATOM 340 C ILE A 24 -32.112 17.926 9.528 1.00 0.00 C ATOM 341 O ILE A 24 -32.987 17.080 9.482 1.00 0.00 O ATOM 342 CB ILE A 24 -30.913 17.070 7.390 1.00 0.00 C ATOM 343 CG1 ILE A 24 -29.952 17.816 6.442 1.00 0.00 C ATOM 344 CG2 ILE A 24 -32.321 17.045 6.742 1.00 0.00 C ATOM 345 CD1 ILE A 24 -29.757 17.057 5.140 1.00 0.00 C ATOM 0 H ILE A 24 -29.319 16.522 9.155 1.00 0.00 H new ATOM 0 HA ILE A 24 -30.756 18.997 8.440 1.00 0.00 H new ATOM 0 HB ILE A 24 -30.669 16.028 7.596 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -30.346 18.810 6.230 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -28.988 17.953 6.933 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -32.298 16.424 5.847 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -33.040 16.634 7.450 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -32.616 18.059 6.473 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -29.074 17.610 4.495 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -29.339 16.073 5.352 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -30.718 16.943 4.638 1.00 0.00 H new ATOM 357 N ARG A 25 -32.137 18.953 10.323 1.00 0.00 N ATOM 358 CA ARG A 25 -33.263 19.212 11.247 1.00 0.00 C ATOM 359 C ARG A 25 -34.030 20.277 10.484 1.00 0.00 C ATOM 360 O ARG A 25 -34.299 21.371 10.949 1.00 0.00 O ATOM 361 CB ARG A 25 -32.728 19.743 12.581 1.00 0.00 C ATOM 362 CG ARG A 25 -32.190 18.573 13.482 1.00 0.00 C ATOM 363 CD ARG A 25 -33.119 17.319 13.469 1.00 0.00 C ATOM 364 NE ARG A 25 -32.789 16.484 12.268 1.00 0.00 N ATOM 365 CZ ARG A 25 -32.576 15.197 12.366 1.00 0.00 C ATOM 366 NH1 ARG A 25 -31.794 14.745 13.304 1.00 0.00 N ATOM 367 NH2 ARG A 25 -33.158 14.404 11.511 1.00 0.00 N ATOM 0 H ARG A 25 -31.392 19.649 10.369 1.00 0.00 H new ATOM 0 HA ARG A 25 -33.867 18.341 11.503 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -31.929 20.460 12.396 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -33.520 20.277 13.107 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -31.196 18.286 13.140 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -32.084 18.930 14.507 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -32.982 16.738 14.381 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -34.165 17.625 13.440 1.00 0.00 H new ATOM 0 HE ARG A 25 -32.729 16.930 11.353 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -31.352 15.393 13.956 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -31.623 13.743 13.387 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -33.763 14.791 10.787 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -33.008 13.397 11.566 1.00 0.00 H new ATOM 381 N CYS A 26 -34.364 19.882 9.280 1.00 0.00 N ATOM 382 CA CYS A 26 -35.126 20.797 8.391 1.00 0.00 C ATOM 383 C CYS A 26 -36.479 21.120 9.035 1.00 0.00 C ATOM 384 O CYS A 26 -37.223 21.951 8.555 1.00 0.00 O ATOM 385 CB CYS A 26 -35.368 20.158 7.066 1.00 0.00 C ATOM 386 SG CYS A 26 -33.924 19.970 5.987 1.00 0.00 S ATOM 0 H CYS A 26 -34.141 18.970 8.881 1.00 0.00 H new ATOM 0 HA CYS A 26 -34.544 21.708 8.249 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -35.798 19.171 7.236 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -36.117 20.745 6.535 1.00 0.00 H new ATOM 391 N GLN A 27 -36.745 20.430 10.116 1.00 0.00 N ATOM 392 CA GLN A 27 -38.009 20.628 10.854 1.00 0.00 C ATOM 393 C GLN A 27 -37.671 21.414 12.125 1.00 0.00 C ATOM 394 O GLN A 27 -36.571 21.290 12.630 1.00 0.00 O ATOM 395 CB GLN A 27 -38.640 19.303 11.295 1.00 0.00 C ATOM 396 CG GLN A 27 -37.567 18.387 11.951 1.00 0.00 C ATOM 397 CD GLN A 27 -37.065 17.407 10.900 1.00 0.00 C ATOM 398 OE1 GLN A 27 -37.085 17.778 9.654 1.00 0.00 O flip ATOM 399 NE2 GLN A 27 -36.652 16.310 11.194 1.00 0.00 N flip ATOM 0 H GLN A 27 -36.123 19.728 10.517 1.00 0.00 H new ATOM 0 HA GLN A 27 -38.713 21.142 10.200 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -39.447 19.494 12.003 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -39.082 18.799 10.436 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -36.742 18.986 12.336 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -37.994 17.849 12.798 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -36.635 16.016 12.171 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -36.320 15.678 10.465 1.00 0.00 H new ATOM 408 N GLY A 28 -38.609 22.182 12.615 1.00 0.00 N ATOM 409 CA GLY A 28 -38.362 22.983 13.856 1.00 0.00 C ATOM 410 C GLY A 28 -37.096 23.834 13.725 1.00 0.00 C ATOM 411 O GLY A 28 -37.172 24.979 13.333 1.00 0.00 O ATOM 0 H GLY A 28 -39.539 22.291 12.210 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -39.218 23.629 14.051 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -38.266 22.313 14.711 1.00 0.00 H new ATOM 415 N LYS A 29 -35.977 23.247 14.060 1.00 0.00 N ATOM 416 CA LYS A 29 -34.654 23.944 13.984 1.00 0.00 C ATOM 417 C LYS A 29 -34.575 24.732 12.672 1.00 0.00 C ATOM 418 O LYS A 29 -34.181 25.881 12.663 1.00 0.00 O ATOM 419 CB LYS A 29 -33.556 22.886 14.052 1.00 0.00 C ATOM 420 CG LYS A 29 -32.169 23.543 13.983 1.00 0.00 C ATOM 421 CD LYS A 29 -31.091 22.577 14.536 1.00 0.00 C ATOM 422 CE LYS A 29 -30.361 23.241 15.714 1.00 0.00 C ATOM 423 NZ LYS A 29 -29.468 22.256 16.383 1.00 0.00 N ATOM 0 H LYS A 29 -35.922 22.285 14.393 1.00 0.00 H new ATOM 0 HA LYS A 29 -34.532 24.644 14.810 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -33.649 22.316 14.976 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -33.672 22.180 13.229 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -31.935 23.809 12.952 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -32.168 24.469 14.559 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -31.555 21.646 14.861 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -30.379 22.322 13.751 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -29.777 24.090 15.358 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -31.086 23.630 16.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -28.979 22.715 17.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -30.034 21.459 16.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -28.766 21.905 15.701 1.00 0.00 H new ATOM 437 N TRP A 30 -34.947 24.089 11.593 1.00 0.00 N ATOM 438 CA TRP A 30 -34.907 24.795 10.271 1.00 0.00 C ATOM 439 C TRP A 30 -36.346 24.948 9.736 1.00 0.00 C ATOM 440 O TRP A 30 -36.580 24.787 8.555 1.00 0.00 O ATOM 441 CB TRP A 30 -34.115 24.001 9.248 1.00 0.00 C ATOM 442 CG TRP A 30 -32.610 24.080 9.434 1.00 0.00 C ATOM 443 CD1 TRP A 30 -31.950 23.512 10.455 1.00 0.00 C ATOM 444 CD2 TRP A 30 -31.639 24.667 8.664 1.00 0.00 C ATOM 445 NE1 TRP A 30 -30.658 23.694 10.391 1.00 0.00 N ATOM 446 CE2 TRP A 30 -30.430 24.396 9.309 1.00 0.00 C ATOM 447 CE3 TRP A 30 -31.647 25.377 7.479 1.00 0.00 C ATOM 448 CZ2 TRP A 30 -29.236 24.852 8.751 1.00 0.00 C ATOM 449 CZ3 TRP A 30 -30.464 25.829 6.926 1.00 0.00 C ATOM 450 CH2 TRP A 30 -29.257 25.572 7.554 1.00 0.00 C ATOM 0 H TRP A 30 -35.272 23.122 11.567 1.00 0.00 H new ATOM 0 HA TRP A 30 -34.433 25.765 10.422 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -34.422 22.956 9.297 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -34.367 24.361 8.250 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -32.436 22.962 11.247 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -29.962 23.355 11.055 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -32.584 25.580 6.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -28.297 24.649 9.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -30.481 26.385 6.000 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -28.334 25.927 7.120 1.00 0.00 H new ATOM 461 N ALA A 31 -37.266 25.246 10.613 1.00 0.00 N ATOM 462 CA ALA A 31 -38.720 25.434 10.297 1.00 0.00 C ATOM 463 C ALA A 31 -39.062 26.241 9.045 1.00 0.00 C ATOM 464 O ALA A 31 -39.558 27.352 9.114 1.00 0.00 O ATOM 465 CB ALA A 31 -39.385 26.080 11.527 1.00 0.00 C ATOM 0 H ALA A 31 -37.055 25.376 11.602 1.00 0.00 H new ATOM 0 HA ALA A 31 -39.100 24.439 10.067 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -40.446 26.231 11.330 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -39.266 25.426 12.391 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -38.914 27.041 11.732 1.00 0.00 H new ATOM 471 N GLY A 32 -38.778 25.637 7.927 1.00 0.00 N ATOM 472 CA GLY A 32 -39.064 26.310 6.632 1.00 0.00 C ATOM 473 C GLY A 32 -37.756 26.559 5.909 1.00 0.00 C ATOM 474 O GLY A 32 -37.713 26.762 4.715 1.00 0.00 O ATOM 0 H GLY A 32 -38.361 24.709 7.854 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -39.720 25.689 6.021 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -39.585 27.252 6.804 1.00 0.00 H new ATOM 478 N LYS A 33 -36.701 26.522 6.674 1.00 0.00 N ATOM 479 CA LYS A 33 -35.333 26.742 6.133 1.00 0.00 C ATOM 480 C LYS A 33 -34.865 25.426 5.475 1.00 0.00 C ATOM 481 O LYS A 33 -33.790 25.358 4.918 1.00 0.00 O ATOM 482 CB LYS A 33 -34.448 27.173 7.337 1.00 0.00 C ATOM 483 CG LYS A 33 -34.927 28.564 7.851 1.00 0.00 C ATOM 484 CD LYS A 33 -35.658 28.429 9.210 1.00 0.00 C ATOM 485 CE LYS A 33 -34.624 28.351 10.350 1.00 0.00 C ATOM 486 NZ LYS A 33 -34.110 29.709 10.675 1.00 0.00 N ATOM 0 H LYS A 33 -36.733 26.344 7.678 1.00 0.00 H new ATOM 0 HA LYS A 33 -35.282 27.518 5.369 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -34.514 26.434 8.136 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -33.402 27.224 7.035 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -34.072 29.231 7.958 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -35.594 29.017 7.118 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -36.320 29.281 9.364 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -36.283 27.536 9.211 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -35.080 27.906 11.234 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -33.798 27.703 10.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -33.547 29.667 11.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -33.513 30.050 9.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -34.910 30.360 10.809 1.00 0.00 H new ATOM 500 N ARG A 34 -35.709 24.427 5.560 1.00 0.00 N ATOM 501 CA ARG A 34 -35.488 23.051 4.995 1.00 0.00 C ATOM 502 C ARG A 34 -34.582 23.050 3.761 1.00 0.00 C ATOM 503 O ARG A 34 -33.475 22.557 3.822 1.00 0.00 O ATOM 504 CB ARG A 34 -36.913 22.462 4.672 1.00 0.00 C ATOM 505 CG ARG A 34 -36.948 21.368 3.547 1.00 0.00 C ATOM 506 CD ARG A 34 -35.983 20.202 3.838 1.00 0.00 C ATOM 507 NE ARG A 34 -36.111 19.194 2.737 1.00 0.00 N ATOM 508 CZ ARG A 34 -35.117 18.916 1.933 1.00 0.00 C ATOM 509 NH1 ARG A 34 -34.962 19.653 0.873 1.00 0.00 N ATOM 510 NH2 ARG A 34 -34.319 17.918 2.205 1.00 0.00 N ATOM 0 H ARG A 34 -36.608 24.517 6.033 1.00 0.00 H new ATOM 0 HA ARG A 34 -34.962 22.432 5.722 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -37.326 22.034 5.585 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -37.569 23.282 4.379 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -37.963 20.982 3.450 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -36.687 21.823 2.592 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -34.957 20.566 3.901 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -36.219 19.745 4.799 1.00 0.00 H new ATOM 0 HE ARG A 34 -37.000 18.710 2.610 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -35.606 20.422 0.688 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -34.197 19.462 0.226 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -34.471 17.357 3.043 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -33.544 17.700 1.579 1.00 0.00 H new ATOM 524 N GLY A 35 -35.071 23.593 2.677 1.00 0.00 N ATOM 525 CA GLY A 35 -34.289 23.662 1.389 1.00 0.00 C ATOM 526 C GLY A 35 -32.807 23.978 1.611 1.00 0.00 C ATOM 527 O GLY A 35 -31.935 23.519 0.900 1.00 0.00 O ATOM 0 H GLY A 35 -36.003 24.004 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -34.378 22.711 0.864 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -34.726 24.425 0.744 1.00 0.00 H new ATOM 531 N LYS A 36 -32.596 24.762 2.628 1.00 0.00 N ATOM 532 CA LYS A 36 -31.243 25.203 3.028 1.00 0.00 C ATOM 533 C LYS A 36 -30.698 24.278 4.127 1.00 0.00 C ATOM 534 O LYS A 36 -29.506 24.047 4.109 1.00 0.00 O ATOM 535 CB LYS A 36 -31.366 26.669 3.506 1.00 0.00 C ATOM 536 CG LYS A 36 -29.980 27.373 3.525 1.00 0.00 C ATOM 537 CD LYS A 36 -29.861 28.394 2.353 1.00 0.00 C ATOM 538 CE LYS A 36 -29.246 29.722 2.856 1.00 0.00 C ATOM 539 NZ LYS A 36 -30.308 30.621 3.400 1.00 0.00 N ATOM 0 H LYS A 36 -33.342 25.128 3.220 1.00 0.00 H new ATOM 0 HA LYS A 36 -30.538 25.151 2.198 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -32.044 27.213 2.848 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -31.803 26.693 4.504 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -29.841 27.887 4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -29.188 26.628 3.446 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -29.241 27.976 1.560 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -30.845 28.581 1.924 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -28.505 29.516 3.629 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -28.724 30.220 2.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -29.876 31.507 3.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -31.000 30.832 2.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -30.788 30.151 4.194 1.00 0.00 H new ATOM 553 N CYS A 37 -31.518 23.772 5.028 1.00 0.00 N ATOM 554 CA CYS A 37 -30.978 22.855 6.112 1.00 0.00 C ATOM 555 C CYS A 37 -30.344 21.701 5.413 1.00 0.00 C ATOM 556 O CYS A 37 -29.221 21.293 5.663 1.00 0.00 O ATOM 557 CB CYS A 37 -32.076 22.212 7.066 1.00 0.00 C ATOM 558 SG CYS A 37 -32.306 20.413 7.111 1.00 0.00 S ATOM 0 H CYS A 37 -32.522 23.947 5.066 1.00 0.00 H new ATOM 0 HA CYS A 37 -30.319 23.465 6.730 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -31.850 22.534 8.082 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -33.036 22.654 6.798 1.00 0.00 H new ATOM 563 N ALA A 38 -31.151 21.215 4.521 1.00 0.00 N ATOM 564 CA ALA A 38 -30.723 20.074 3.726 1.00 0.00 C ATOM 565 C ALA A 38 -29.540 20.474 2.900 1.00 0.00 C ATOM 566 O ALA A 38 -28.470 19.974 3.181 1.00 0.00 O ATOM 567 CB ALA A 38 -31.899 19.643 2.887 1.00 0.00 C ATOM 0 H ALA A 38 -32.086 21.568 4.318 1.00 0.00 H new ATOM 0 HA ALA A 38 -30.411 19.232 4.344 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -31.615 18.787 2.275 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -32.728 19.365 3.538 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -32.205 20.465 2.240 1.00 0.00 H new ATOM 573 N ALA A 39 -29.733 21.333 1.930 1.00 0.00 N ATOM 574 CA ALA A 39 -28.582 21.777 1.076 1.00 0.00 C ATOM 575 C ALA A 39 -27.314 21.883 1.933 1.00 0.00 C ATOM 576 O ALA A 39 -26.359 21.154 1.739 1.00 0.00 O ATOM 577 CB ALA A 39 -28.912 23.136 0.474 1.00 0.00 C ATOM 0 H ALA A 39 -30.634 21.746 1.691 1.00 0.00 H new ATOM 0 HA ALA A 39 -28.411 21.053 0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -28.082 23.469 -0.149 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -29.813 23.055 -0.134 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -29.078 23.858 1.274 1.00 0.00 H new ATOM 583 N HIS A 40 -27.400 22.806 2.858 1.00 0.00 N ATOM 584 CA HIS A 40 -26.294 23.094 3.816 1.00 0.00 C ATOM 585 C HIS A 40 -25.515 21.870 4.197 1.00 0.00 C ATOM 586 O HIS A 40 -24.324 21.799 3.978 1.00 0.00 O ATOM 587 CB HIS A 40 -26.821 23.697 5.139 1.00 0.00 C ATOM 588 CG HIS A 40 -25.649 24.020 6.125 1.00 0.00 C ATOM 589 ND1 HIS A 40 -24.522 23.352 6.212 1.00 0.00 N ATOM 590 CD2 HIS A 40 -25.635 25.045 7.045 1.00 0.00 C ATOM 591 CE1 HIS A 40 -23.905 23.998 7.162 1.00 0.00 C ATOM 592 NE2 HIS A 40 -24.510 25.019 7.705 1.00 0.00 N ATOM 0 H HIS A 40 -28.224 23.392 2.991 1.00 0.00 H new ATOM 0 HA HIS A 40 -25.654 23.798 3.285 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -27.382 24.607 4.928 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -27.512 22.998 5.610 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -26.431 25.759 7.196 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -22.921 23.697 7.490 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -24.187 25.636 8.451 1.00 0.00 H new ATOM 600 N CYS A 41 -26.226 20.936 4.753 1.00 0.00 N ATOM 601 CA CYS A 41 -25.550 19.688 5.192 1.00 0.00 C ATOM 602 C CYS A 41 -25.405 18.644 4.126 1.00 0.00 C ATOM 603 O CYS A 41 -24.675 17.680 4.264 1.00 0.00 O ATOM 604 CB CYS A 41 -26.334 19.183 6.389 1.00 0.00 C ATOM 605 SG CYS A 41 -25.434 19.660 7.887 1.00 0.00 S ATOM 0 H CYS A 41 -27.231 20.979 4.921 1.00 0.00 H new ATOM 0 HA CYS A 41 -24.515 19.912 5.450 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -27.337 19.609 6.395 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -26.448 18.100 6.341 1.00 0.00 H new ATOM 610 N ILE A 42 -26.091 18.867 3.058 1.00 0.00 N ATOM 611 CA ILE A 42 -26.009 17.894 1.949 1.00 0.00 C ATOM 612 C ILE A 42 -24.683 18.173 1.224 1.00 0.00 C ATOM 613 O ILE A 42 -24.029 17.266 0.748 1.00 0.00 O ATOM 614 CB ILE A 42 -27.221 18.136 1.030 1.00 0.00 C ATOM 615 CG1 ILE A 42 -28.337 17.186 1.443 1.00 0.00 C ATOM 616 CG2 ILE A 42 -26.836 17.922 -0.440 1.00 0.00 C ATOM 617 CD1 ILE A 42 -29.638 17.474 0.678 1.00 0.00 C ATOM 0 H ILE A 42 -26.700 19.670 2.901 1.00 0.00 H new ATOM 0 HA ILE A 42 -26.030 16.856 2.280 1.00 0.00 H new ATOM 0 HB ILE A 42 -27.562 19.166 1.131 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -28.026 16.157 1.259 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -28.516 17.278 2.514 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -27.706 18.098 -1.073 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -26.042 18.617 -0.713 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -26.486 16.899 -0.579 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -30.411 16.776 0.999 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -29.962 18.494 0.883 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -29.465 17.356 -0.392 1.00 0.00 H new ATOM 629 N ILE A 43 -24.284 19.415 1.143 1.00 0.00 N ATOM 630 CA ILE A 43 -22.998 19.685 0.439 1.00 0.00 C ATOM 631 C ILE A 43 -21.836 19.251 1.349 1.00 0.00 C ATOM 632 O ILE A 43 -20.683 19.412 1.005 1.00 0.00 O ATOM 633 CB ILE A 43 -22.876 21.205 0.109 1.00 0.00 C ATOM 634 CG1 ILE A 43 -24.250 21.833 -0.301 1.00 0.00 C ATOM 635 CG2 ILE A 43 -21.900 21.368 -1.075 1.00 0.00 C ATOM 636 CD1 ILE A 43 -24.472 23.128 0.504 1.00 0.00 C ATOM 0 H ILE A 43 -24.773 20.227 1.519 1.00 0.00 H new ATOM 0 HA ILE A 43 -22.966 19.125 -0.495 1.00 0.00 H new ATOM 0 HB ILE A 43 -22.522 21.717 1.004 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -24.262 22.048 -1.370 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -25.058 21.127 -0.109 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -21.801 22.425 -1.322 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -20.925 20.966 -0.800 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -22.284 20.828 -1.940 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -25.427 23.571 0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -24.477 22.898 1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -23.668 23.832 0.289 1.00 0.00 H new ATOM 648 N GLN A 44 -22.157 18.701 2.491 1.00 0.00 N ATOM 649 CA GLN A 44 -21.091 18.251 3.438 1.00 0.00 C ATOM 650 C GLN A 44 -20.797 16.799 3.070 1.00 0.00 C ATOM 651 O GLN A 44 -19.710 16.570 2.579 1.00 0.00 O ATOM 652 CB GLN A 44 -21.596 18.366 4.902 1.00 0.00 C ATOM 653 CG GLN A 44 -21.048 19.663 5.578 1.00 0.00 C ATOM 654 CD GLN A 44 -21.791 20.914 5.081 1.00 0.00 C ATOM 655 OE1 GLN A 44 -21.751 21.224 3.821 1.00 0.00 O flip ATOM 656 NE2 GLN A 44 -22.423 21.633 5.829 1.00 0.00 N flip ATOM 0 H GLN A 44 -23.113 18.543 2.810 1.00 0.00 H new ATOM 0 HA GLN A 44 -20.192 18.863 3.365 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -22.686 18.376 4.916 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -21.278 17.492 5.471 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -21.152 19.583 6.660 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -19.983 19.763 5.367 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -22.473 21.415 6.824 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -22.904 22.454 5.462 1.00 0.00 H new ATOM 665 N LYS A 45 -21.717 15.885 3.292 1.00 0.00 N ATOM 666 CA LYS A 45 -21.481 14.435 2.940 1.00 0.00 C ATOM 667 C LYS A 45 -20.708 14.323 1.612 1.00 0.00 C ATOM 668 O LYS A 45 -19.905 13.429 1.434 1.00 0.00 O ATOM 669 CB LYS A 45 -22.847 13.695 2.817 1.00 0.00 C ATOM 670 CG LYS A 45 -23.824 14.449 1.881 1.00 0.00 C ATOM 671 CD LYS A 45 -24.225 13.580 0.667 1.00 0.00 C ATOM 672 CE LYS A 45 -25.007 14.451 -0.337 1.00 0.00 C ATOM 673 NZ LYS A 45 -25.430 13.639 -1.515 1.00 0.00 N ATOM 0 H LYS A 45 -22.629 16.079 3.705 1.00 0.00 H new ATOM 0 HA LYS A 45 -20.888 13.975 3.730 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -22.682 12.687 2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -23.296 13.592 3.805 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -24.717 14.734 2.438 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -23.358 15.371 1.533 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -23.337 13.164 0.192 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -24.837 12.738 0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -25.883 14.880 0.150 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -24.385 15.284 -0.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -25.955 14.241 -2.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -24.590 13.250 -1.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -26.040 12.859 -1.198 1.00 0.00 H new ATOM 687 N ASN A 46 -20.986 15.240 0.718 1.00 0.00 N ATOM 688 CA ASN A 46 -20.300 15.251 -0.615 1.00 0.00 C ATOM 689 C ASN A 46 -19.032 16.100 -0.633 1.00 0.00 C ATOM 690 O ASN A 46 -18.131 15.756 -1.369 1.00 0.00 O ATOM 691 CB ASN A 46 -21.279 15.778 -1.688 1.00 0.00 C ATOM 692 CG ASN A 46 -20.982 15.081 -3.022 1.00 0.00 C ATOM 693 OD1 ASN A 46 -21.518 14.037 -3.321 1.00 0.00 O ATOM 694 ND2 ASN A 46 -20.140 15.588 -3.873 1.00 0.00 N ATOM 0 H ASN A 46 -21.665 15.989 0.855 1.00 0.00 H new ATOM 0 HA ASN A 46 -20.000 14.225 -0.826 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -22.308 15.587 -1.385 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -21.174 16.858 -1.796 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -19.953 15.108 -4.753 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -19.666 16.466 -3.660 1.00 0.00 H new ATOM 701 N ASN A 47 -18.934 17.165 0.129 1.00 0.00 N ATOM 702 CA ASN A 47 -17.642 17.944 0.049 1.00 0.00 C ATOM 703 C ASN A 47 -16.600 17.107 0.770 1.00 0.00 C ATOM 704 O ASN A 47 -15.495 16.943 0.296 1.00 0.00 O ATOM 705 CB ASN A 47 -17.715 19.311 0.774 1.00 0.00 C ATOM 706 CG ASN A 47 -17.890 20.441 -0.239 1.00 0.00 C ATOM 707 OD1 ASN A 47 -17.006 20.760 -1.007 1.00 0.00 O ATOM 708 ND2 ASN A 47 -19.012 21.089 -0.286 1.00 0.00 N ATOM 0 H ASN A 47 -19.644 17.519 0.770 1.00 0.00 H new ATOM 0 HA ASN A 47 -17.414 18.138 -0.999 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -18.547 19.313 1.478 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -16.806 19.471 1.354 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -19.136 21.847 -0.957 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -19.771 20.841 0.348 1.00 0.00 H new ATOM 715 N CYS A 48 -17.020 16.619 1.908 1.00 0.00 N ATOM 716 CA CYS A 48 -16.184 15.761 2.802 1.00 0.00 C ATOM 717 C CYS A 48 -15.244 14.851 2.028 1.00 0.00 C ATOM 718 O CYS A 48 -14.043 14.871 2.198 1.00 0.00 O ATOM 719 CB CYS A 48 -17.102 14.891 3.688 1.00 0.00 C ATOM 720 SG CYS A 48 -16.562 14.474 5.367 1.00 0.00 S ATOM 0 H CYS A 48 -17.958 16.790 2.271 1.00 0.00 H new ATOM 0 HA CYS A 48 -15.575 16.430 3.409 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -18.062 15.401 3.768 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -17.281 13.956 3.158 1.00 0.00 H new ATOM 725 N LYS A 49 -15.861 14.070 1.187 1.00 0.00 N ATOM 726 CA LYS A 49 -15.129 13.089 0.326 1.00 0.00 C ATOM 727 C LYS A 49 -13.891 13.639 -0.366 1.00 0.00 C ATOM 728 O LYS A 49 -13.022 12.889 -0.755 1.00 0.00 O ATOM 729 CB LYS A 49 -16.101 12.538 -0.756 1.00 0.00 C ATOM 730 CG LYS A 49 -17.517 12.246 -0.189 1.00 0.00 C ATOM 731 CD LYS A 49 -17.982 10.821 -0.594 1.00 0.00 C ATOM 732 CE LYS A 49 -18.749 10.860 -1.924 1.00 0.00 C ATOM 733 NZ LYS A 49 -20.036 11.584 -1.733 1.00 0.00 N ATOM 0 H LYS A 49 -16.872 14.068 1.054 1.00 0.00 H new ATOM 0 HA LYS A 49 -14.776 12.310 1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -16.180 13.259 -1.570 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -15.687 11.623 -1.180 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -17.506 12.336 0.897 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.225 12.986 -0.563 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -17.118 10.163 -0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -18.618 10.405 0.187 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -18.150 11.356 -2.687 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -18.938 9.846 -2.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -20.828 10.956 -1.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -20.124 11.880 -0.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -20.057 12.423 -2.347 1.00 0.00 H new ATOM 747 N GLY A 50 -13.831 14.929 -0.517 1.00 0.00 N ATOM 748 CA GLY A 50 -12.641 15.554 -1.186 1.00 0.00 C ATOM 749 C GLY A 50 -11.862 16.381 -0.167 1.00 0.00 C ATOM 750 O GLY A 50 -11.193 17.328 -0.527 1.00 0.00 O ATOM 0 H GLY A 50 -14.549 15.585 -0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -12.000 14.780 -1.609 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -12.965 16.187 -2.012 1.00 0.00 H new