USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=8 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 40 HIS : no HD1:sc= -1.52! C(o=-2.4!,f=-13!) USER MOD Set 1.2: A 44 GLN :FLIP amide:sc= -0.918 F(o=-5.9!,f=-2.4) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.191 F(o=-1.5,f=-0.19) USER MOD Single : A 15 ASN : amide:sc= -1.5! C(o=-1.5!,f=-1.5!) USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0319) 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= -0.838 F(o=-4.4!,f=-0.84) USER MOD Single : A 29 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.218) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 46 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : A 47 ASN :FLIP amide:sc= -0.623 F(o=-1.2,f=-0.62) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -15.602 9.592 4.968 1.00 0.00 N ATOM 156 CA GLU A 13 -16.489 10.214 3.930 1.00 0.00 C ATOM 157 C GLU A 13 -17.962 9.831 4.226 1.00 0.00 C ATOM 158 O GLU A 13 -18.892 10.439 3.737 1.00 0.00 O ATOM 159 CB GLU A 13 -15.965 9.680 2.563 1.00 0.00 C ATOM 160 CG GLU A 13 -17.025 9.659 1.435 1.00 0.00 C ATOM 161 CD GLU A 13 -17.805 8.323 1.436 1.00 0.00 C ATOM 162 OE1 GLU A 13 -17.178 7.284 1.302 1.00 0.00 O ATOM 163 OE2 GLU A 13 -19.015 8.415 1.573 1.00 0.00 O ATOM 0 HA GLU A 13 -16.465 11.304 3.924 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -15.125 10.297 2.244 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -15.583 8.669 2.704 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -17.718 10.490 1.566 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -16.538 9.800 0.470 1.00 0.00 H new ATOM 170 N ASN A 14 -18.120 8.820 5.045 1.00 0.00 N ATOM 171 CA ASN A 14 -19.475 8.295 5.453 1.00 0.00 C ATOM 172 C ASN A 14 -20.026 9.019 6.686 1.00 0.00 C ATOM 173 O ASN A 14 -21.224 9.204 6.813 1.00 0.00 O ATOM 174 CB ASN A 14 -19.392 6.779 5.800 1.00 0.00 C ATOM 175 CG ASN A 14 -18.891 5.942 4.622 1.00 0.00 C ATOM 176 OD1 ASN A 14 -18.994 6.428 3.423 1.00 0.00 O flip ATOM 177 ND2 ASN A 14 -18.401 4.842 4.778 1.00 0.00 N flip ATOM 0 H ASN A 14 -17.340 8.315 5.466 1.00 0.00 H new ATOM 0 HA ASN A 14 -20.138 8.467 4.605 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -18.726 6.639 6.652 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -20.377 6.423 6.103 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -18.315 4.450 5.716 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -18.075 4.310 3.971 1.00 0.00 H new ATOM 184 N ASN A 15 -19.146 9.406 7.565 1.00 0.00 N ATOM 185 CA ASN A 15 -19.564 10.125 8.811 1.00 0.00 C ATOM 186 C ASN A 15 -20.476 11.286 8.409 1.00 0.00 C ATOM 187 O ASN A 15 -21.526 11.485 8.981 1.00 0.00 O ATOM 188 CB ASN A 15 -18.278 10.625 9.550 1.00 0.00 C ATOM 189 CG ASN A 15 -17.798 11.948 8.961 1.00 0.00 C ATOM 190 OD1 ASN A 15 -18.074 13.010 9.475 1.00 0.00 O ATOM 191 ND2 ASN A 15 -17.080 11.927 7.880 1.00 0.00 N ATOM 0 H ASN A 15 -18.141 9.255 7.477 1.00 0.00 H new ATOM 0 HA ASN A 15 -20.114 9.473 9.489 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -18.488 10.749 10.612 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -17.490 9.877 9.466 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -16.752 12.801 7.469 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -16.844 11.037 7.442 1.00 0.00 H new ATOM 198 N CYS A 16 -20.041 11.995 7.407 1.00 0.00 N ATOM 199 CA CYS A 16 -20.802 13.156 6.894 1.00 0.00 C ATOM 200 C CYS A 16 -22.056 12.735 6.144 1.00 0.00 C ATOM 201 O CYS A 16 -22.948 13.538 5.972 1.00 0.00 O ATOM 202 CB CYS A 16 -19.911 13.944 5.968 1.00 0.00 C ATOM 203 SG CYS A 16 -18.247 14.408 6.511 1.00 0.00 S ATOM 0 H CYS A 16 -19.168 11.810 6.913 1.00 0.00 H new ATOM 0 HA CYS A 16 -21.116 13.759 7.746 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -19.806 13.369 5.048 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -20.438 14.863 5.711 1.00 0.00 H new ATOM 208 N ARG A 17 -22.117 11.500 5.725 1.00 0.00 N ATOM 209 CA ARG A 17 -23.345 11.063 4.982 1.00 0.00 C ATOM 210 C ARG A 17 -24.394 10.924 6.077 1.00 0.00 C ATOM 211 O ARG A 17 -25.492 11.437 5.969 1.00 0.00 O ATOM 212 CB ARG A 17 -23.062 9.718 4.278 1.00 0.00 C ATOM 213 CG ARG A 17 -24.363 9.139 3.642 1.00 0.00 C ATOM 214 CD ARG A 17 -24.203 8.956 2.111 1.00 0.00 C ATOM 215 NE ARG A 17 -24.784 7.628 1.732 1.00 0.00 N ATOM 216 CZ ARG A 17 -24.037 6.697 1.200 1.00 0.00 C ATOM 217 NH1 ARG A 17 -22.919 6.372 1.788 1.00 0.00 N ATOM 218 NH2 ARG A 17 -24.433 6.125 0.099 1.00 0.00 N ATOM 0 H ARG A 17 -21.397 10.790 5.857 1.00 0.00 H new ATOM 0 HA ARG A 17 -23.667 11.753 4.202 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -22.306 9.859 3.505 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -22.655 9.006 4.996 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -24.601 8.180 4.103 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -25.200 9.807 3.846 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -24.712 9.759 1.578 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -23.151 9.004 1.831 1.00 0.00 H new ATOM 0 HE ARG A 17 -25.775 7.448 1.891 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -22.640 6.842 2.649 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -22.324 5.647 1.387 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -25.313 6.406 -0.334 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -23.863 5.396 -0.331 1.00 0.00 H new ATOM 232 N LYS A 18 -24.007 10.234 7.117 1.00 0.00 N ATOM 233 CA LYS A 18 -24.936 10.031 8.262 1.00 0.00 C ATOM 234 C LYS A 18 -25.248 11.444 8.775 1.00 0.00 C ATOM 235 O LYS A 18 -26.392 11.841 8.867 1.00 0.00 O ATOM 236 CB LYS A 18 -24.226 9.199 9.336 1.00 0.00 C ATOM 237 CG LYS A 18 -24.072 7.747 8.831 1.00 0.00 C ATOM 238 CD LYS A 18 -23.357 6.887 9.905 1.00 0.00 C ATOM 239 CE LYS A 18 -24.367 5.950 10.601 1.00 0.00 C ATOM 240 NZ LYS A 18 -25.414 6.743 11.307 1.00 0.00 N ATOM 0 H LYS A 18 -23.088 9.803 7.221 1.00 0.00 H new ATOM 0 HA LYS A 18 -25.848 9.501 7.988 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -23.248 9.626 9.557 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -24.798 9.216 10.264 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -25.052 7.325 8.608 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -23.500 7.734 7.903 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -22.565 6.299 9.441 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -22.883 7.535 10.643 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -24.833 5.296 9.864 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -23.847 5.309 11.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -25.983 6.111 11.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -24.960 7.467 11.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -26.030 7.205 10.608 1.00 0.00 H new ATOM 254 N LYS A 19 -24.198 12.158 9.087 1.00 0.00 N ATOM 255 CA LYS A 19 -24.324 13.557 9.596 1.00 0.00 C ATOM 256 C LYS A 19 -25.303 14.340 8.721 1.00 0.00 C ATOM 257 O LYS A 19 -26.192 14.984 9.226 1.00 0.00 O ATOM 258 CB LYS A 19 -22.923 14.230 9.583 1.00 0.00 C ATOM 259 CG LYS A 19 -22.631 15.162 10.794 1.00 0.00 C ATOM 260 CD LYS A 19 -23.250 14.676 12.135 1.00 0.00 C ATOM 261 CE LYS A 19 -24.653 15.300 12.331 1.00 0.00 C ATOM 262 NZ LYS A 19 -24.563 16.509 13.192 1.00 0.00 N ATOM 0 H LYS A 19 -23.238 11.823 9.009 1.00 0.00 H new ATOM 0 HA LYS A 19 -24.707 13.547 10.617 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -22.162 13.450 9.552 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -22.823 14.809 8.665 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -21.552 15.253 10.917 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -23.011 16.159 10.571 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -23.324 13.588 12.137 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -22.601 14.953 12.966 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -25.079 15.565 11.363 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -25.323 14.570 12.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -25.511 16.918 13.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -24.175 16.246 14.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -23.939 17.210 12.743 1.00 0.00 H new ATOM 276 N TYR A 20 -25.143 14.265 7.430 1.00 0.00 N ATOM 277 CA TYR A 20 -26.063 15.005 6.511 1.00 0.00 C ATOM 278 C TYR A 20 -27.503 14.639 6.887 1.00 0.00 C ATOM 279 O TYR A 20 -28.370 15.475 7.054 1.00 0.00 O ATOM 280 CB TYR A 20 -25.690 14.582 5.056 1.00 0.00 C ATOM 281 CG TYR A 20 -26.887 14.438 4.099 1.00 0.00 C ATOM 282 CD1 TYR A 20 -27.681 15.521 3.797 1.00 0.00 C ATOM 283 CD2 TYR A 20 -27.175 13.222 3.512 1.00 0.00 C ATOM 284 CE1 TYR A 20 -28.739 15.398 2.926 1.00 0.00 C ATOM 285 CE2 TYR A 20 -28.238 13.099 2.639 1.00 0.00 C ATOM 286 CZ TYR A 20 -29.027 14.187 2.339 1.00 0.00 C ATOM 287 OH TYR A 20 -30.090 14.069 1.468 1.00 0.00 O ATOM 0 H TYR A 20 -24.414 13.723 6.967 1.00 0.00 H new ATOM 0 HA TYR A 20 -25.971 16.088 6.590 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -25.000 15.318 4.644 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -25.157 13.632 5.094 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -27.471 16.479 4.249 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -26.564 12.360 3.737 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -29.349 16.260 2.701 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.452 12.141 2.188 1.00 0.00 H new ATOM 0 HH TYR A 20 -30.148 13.145 1.146 1.00 0.00 H new ATOM 297 N ASP A 21 -27.699 13.366 7.042 1.00 0.00 N ATOM 298 CA ASP A 21 -29.044 12.837 7.401 1.00 0.00 C ATOM 299 C ASP A 21 -29.324 12.985 8.897 1.00 0.00 C ATOM 300 O ASP A 21 -30.431 12.756 9.340 1.00 0.00 O ATOM 301 CB ASP A 21 -29.059 11.394 6.978 1.00 0.00 C ATOM 302 CG ASP A 21 -29.481 11.259 5.498 1.00 0.00 C ATOM 303 OD1 ASP A 21 -30.612 11.618 5.198 1.00 0.00 O ATOM 304 OD2 ASP A 21 -28.636 10.798 4.745 1.00 0.00 O ATOM 0 H ASP A 21 -26.975 12.655 6.934 1.00 0.00 H new ATOM 0 HA ASP A 21 -29.830 13.399 6.896 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -28.070 10.959 7.120 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -29.748 10.833 7.610 1.00 0.00 H new ATOM 309 N LEU A 22 -28.321 13.356 9.642 1.00 0.00 N ATOM 310 CA LEU A 22 -28.487 13.544 11.118 1.00 0.00 C ATOM 311 C LEU A 22 -28.312 15.034 11.447 1.00 0.00 C ATOM 312 O LEU A 22 -28.287 15.413 12.602 1.00 0.00 O ATOM 313 CB LEU A 22 -27.426 12.710 11.859 1.00 0.00 C ATOM 314 CG LEU A 22 -27.779 11.204 11.779 1.00 0.00 C ATOM 315 CD1 LEU A 22 -26.587 10.382 12.307 1.00 0.00 C ATOM 316 CD2 LEU A 22 -29.025 10.917 12.650 1.00 0.00 C ATOM 0 H LEU A 22 -27.381 13.540 9.291 1.00 0.00 H new ATOM 0 HA LEU A 22 -29.478 13.216 11.433 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -26.444 12.885 11.420 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -27.370 13.023 12.902 1.00 0.00 H new ATOM 0 HG LEU A 22 -27.991 10.930 10.745 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -26.826 9.320 12.255 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -25.706 10.586 11.698 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -26.385 10.658 13.342 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -29.273 9.857 12.593 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -28.815 11.185 13.685 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -29.867 11.506 12.286 1.00 0.00 H new ATOM 328 N CYS A 23 -28.203 15.814 10.402 1.00 0.00 N ATOM 329 CA CYS A 23 -28.026 17.295 10.492 1.00 0.00 C ATOM 330 C CYS A 23 -29.294 18.014 10.068 1.00 0.00 C ATOM 331 O CYS A 23 -29.660 18.970 10.717 1.00 0.00 O ATOM 332 CB CYS A 23 -26.857 17.725 9.566 1.00 0.00 C ATOM 333 SG CYS A 23 -26.808 19.390 8.844 1.00 0.00 S ATOM 0 H CYS A 23 -28.231 15.465 9.444 1.00 0.00 H new ATOM 0 HA CYS A 23 -27.805 17.561 11.526 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -25.935 17.594 10.132 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -26.826 17.016 8.739 1.00 0.00 H new ATOM 338 N ILE A 24 -29.920 17.545 9.015 1.00 0.00 N ATOM 339 CA ILE A 24 -31.180 18.202 8.516 1.00 0.00 C ATOM 340 C ILE A 24 -32.310 18.483 9.559 1.00 0.00 C ATOM 341 O ILE A 24 -33.386 17.914 9.580 1.00 0.00 O ATOM 342 CB ILE A 24 -31.639 17.287 7.275 1.00 0.00 C ATOM 343 CG1 ILE A 24 -31.155 17.988 5.972 1.00 0.00 C ATOM 344 CG2 ILE A 24 -33.154 17.100 7.093 1.00 0.00 C ATOM 345 CD1 ILE A 24 -30.474 16.984 5.044 1.00 0.00 C ATOM 0 H ILE A 24 -29.616 16.734 8.476 1.00 0.00 H new ATOM 0 HA ILE A 24 -30.966 19.232 8.232 1.00 0.00 H new ATOM 0 HB ILE A 24 -31.213 16.304 7.476 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -32.003 18.446 5.462 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -30.461 18.791 6.221 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -33.341 16.466 6.226 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -33.572 16.630 7.983 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -33.625 18.071 6.940 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -30.142 17.492 4.139 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -29.614 16.546 5.550 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -31.179 16.196 4.780 1.00 0.00 H new ATOM 357 N ARG A 25 -32.061 19.413 10.440 1.00 0.00 N ATOM 358 CA ARG A 25 -33.062 19.771 11.480 1.00 0.00 C ATOM 359 C ARG A 25 -33.993 20.788 10.815 1.00 0.00 C ATOM 360 O ARG A 25 -34.184 21.881 11.314 1.00 0.00 O ATOM 361 CB ARG A 25 -32.376 20.431 12.691 1.00 0.00 C ATOM 362 CG ARG A 25 -31.445 19.526 13.543 1.00 0.00 C ATOM 363 CD ARG A 25 -31.886 18.055 13.621 1.00 0.00 C ATOM 364 NE ARG A 25 -31.309 17.360 12.439 1.00 0.00 N ATOM 365 CZ ARG A 25 -31.733 16.172 12.120 1.00 0.00 C ATOM 366 NH1 ARG A 25 -32.827 16.085 11.425 1.00 0.00 N ATOM 367 NH2 ARG A 25 -31.048 15.132 12.509 1.00 0.00 N ATOM 0 H ARG A 25 -31.193 19.947 10.482 1.00 0.00 H new ATOM 0 HA ARG A 25 -33.591 18.888 11.840 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -31.792 21.278 12.331 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -33.151 20.833 13.344 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -30.438 19.569 13.128 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -31.391 19.930 14.554 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -31.536 17.597 14.546 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -32.973 17.979 13.619 1.00 0.00 H new ATOM 0 HE ARG A 25 -30.585 17.813 11.881 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -33.324 16.932 11.148 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -33.189 15.170 11.157 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -30.195 15.258 13.054 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -31.365 14.193 12.268 1.00 0.00 H new ATOM 381 N CYS A 26 -34.553 20.393 9.693 1.00 0.00 N ATOM 382 CA CYS A 26 -35.491 21.305 8.951 1.00 0.00 C ATOM 383 C CYS A 26 -36.597 21.782 9.887 1.00 0.00 C ATOM 384 O CYS A 26 -37.288 22.750 9.650 1.00 0.00 O ATOM 385 CB CYS A 26 -36.115 20.588 7.799 1.00 0.00 C ATOM 386 SG CYS A 26 -34.943 19.854 6.631 1.00 0.00 S ATOM 0 H CYS A 26 -34.403 19.482 9.259 1.00 0.00 H new ATOM 0 HA CYS A 26 -34.920 22.157 8.582 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -36.760 19.800 8.187 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -36.754 21.286 7.259 1.00 0.00 H new ATOM 391 N GLN A 27 -36.709 21.037 10.947 1.00 0.00 N ATOM 392 CA GLN A 27 -37.716 21.315 11.986 1.00 0.00 C ATOM 393 C GLN A 27 -37.018 21.865 13.231 1.00 0.00 C ATOM 394 O GLN A 27 -35.924 21.440 13.547 1.00 0.00 O ATOM 395 CB GLN A 27 -38.447 20.033 12.381 1.00 0.00 C ATOM 396 CG GLN A 27 -37.398 18.899 12.602 1.00 0.00 C ATOM 397 CD GLN A 27 -37.360 18.015 11.360 1.00 0.00 C ATOM 398 OE1 GLN A 27 -37.570 18.568 10.203 1.00 0.00 O flip ATOM 399 NE2 GLN A 27 -37.136 16.827 11.418 1.00 0.00 N flip ATOM 0 H GLN A 27 -36.123 20.224 11.135 1.00 0.00 H new ATOM 0 HA GLN A 27 -38.430 22.037 11.589 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -39.025 20.194 13.291 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -39.153 19.746 11.602 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -36.414 19.327 12.791 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -37.661 18.307 13.479 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -36.970 16.383 12.321 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -37.113 16.270 10.564 1.00 0.00 H new ATOM 408 N GLY A 28 -37.637 22.788 13.910 1.00 0.00 N ATOM 409 CA GLY A 28 -36.993 23.344 15.139 1.00 0.00 C ATOM 410 C GLY A 28 -35.814 24.260 14.827 1.00 0.00 C ATOM 411 O GLY A 28 -35.896 25.458 14.996 1.00 0.00 O ATOM 0 H GLY A 28 -38.549 23.180 13.675 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -37.735 23.898 15.713 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -36.652 22.522 15.768 1.00 0.00 H new ATOM 415 N LYS A 29 -34.745 23.671 14.364 1.00 0.00 N ATOM 416 CA LYS A 29 -33.525 24.467 14.029 1.00 0.00 C ATOM 417 C LYS A 29 -33.706 25.186 12.700 1.00 0.00 C ATOM 418 O LYS A 29 -33.313 26.326 12.568 1.00 0.00 O ATOM 419 CB LYS A 29 -32.337 23.518 13.947 1.00 0.00 C ATOM 420 CG LYS A 29 -31.018 24.266 13.656 1.00 0.00 C ATOM 421 CD LYS A 29 -29.817 23.338 13.999 1.00 0.00 C ATOM 422 CE LYS A 29 -29.032 23.954 15.173 1.00 0.00 C ATOM 423 NZ LYS A 29 -29.899 24.016 16.387 1.00 0.00 N ATOM 0 H LYS A 29 -34.662 22.667 14.202 1.00 0.00 H new ATOM 0 HA LYS A 29 -33.355 25.217 14.801 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -32.244 22.971 14.885 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -32.516 22.780 13.165 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -30.977 24.561 12.608 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -30.967 25.181 14.247 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -30.173 22.343 14.264 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -29.169 23.224 13.130 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -28.143 23.358 15.380 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -28.690 24.955 14.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -29.302 24.069 17.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -30.506 24.859 16.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -30.493 23.164 16.433 1.00 0.00 H new ATOM 437 N TRP A 30 -34.292 24.537 11.735 1.00 0.00 N ATOM 438 CA TRP A 30 -34.489 25.212 10.416 1.00 0.00 C ATOM 439 C TRP A 30 -35.986 25.508 10.212 1.00 0.00 C ATOM 440 O TRP A 30 -36.517 25.356 9.130 1.00 0.00 O ATOM 441 CB TRP A 30 -33.975 24.287 9.315 1.00 0.00 C ATOM 442 CG TRP A 30 -32.460 24.248 9.214 1.00 0.00 C ATOM 443 CD1 TRP A 30 -31.592 23.675 10.085 1.00 0.00 C ATOM 444 CD2 TRP A 30 -31.678 24.774 8.243 1.00 0.00 C ATOM 445 NE1 TRP A 30 -30.344 23.820 9.713 1.00 0.00 N ATOM 446 CE2 TRP A 30 -30.360 24.491 8.587 1.00 0.00 C ATOM 447 CE3 TRP A 30 -31.983 25.461 7.091 1.00 0.00 C ATOM 448 CZ2 TRP A 30 -29.338 24.925 7.739 1.00 0.00 C ATOM 449 CZ3 TRP A 30 -30.980 25.890 6.259 1.00 0.00 C ATOM 450 CH2 TRP A 30 -29.653 25.629 6.572 1.00 0.00 C ATOM 0 H TRP A 30 -34.641 23.580 11.796 1.00 0.00 H new ATOM 0 HA TRP A 30 -33.941 26.153 10.384 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -34.345 23.278 9.497 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -34.387 24.610 8.359 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -31.895 23.158 10.983 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -29.519 23.477 10.205 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -33.014 25.663 6.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -28.307 24.717 7.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -31.224 26.433 5.358 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -28.865 25.969 5.916 1.00 0.00 H new ATOM 461 N ALA A 31 -36.604 25.928 11.286 1.00 0.00 N ATOM 462 CA ALA A 31 -38.064 26.284 11.356 1.00 0.00 C ATOM 463 C ALA A 31 -38.566 27.217 10.247 1.00 0.00 C ATOM 464 O ALA A 31 -38.868 28.376 10.460 1.00 0.00 O ATOM 465 CB ALA A 31 -38.310 26.902 12.739 1.00 0.00 C ATOM 0 H ALA A 31 -36.124 26.047 12.178 1.00 0.00 H new ATOM 0 HA ALA A 31 -38.635 25.369 11.200 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -39.361 27.176 12.833 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -38.053 26.178 13.512 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -37.691 27.792 12.855 1.00 0.00 H new ATOM 471 N GLY A 32 -38.633 26.637 9.083 1.00 0.00 N ATOM 472 CA GLY A 32 -39.103 27.385 7.882 1.00 0.00 C ATOM 473 C GLY A 32 -37.940 27.581 6.933 1.00 0.00 C ATOM 474 O GLY A 32 -38.094 27.930 5.782 1.00 0.00 O ATOM 0 H GLY A 32 -38.379 25.665 8.909 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -39.904 26.836 7.387 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -39.514 28.350 8.177 1.00 0.00 H new ATOM 478 N LYS A 33 -36.781 27.318 7.459 1.00 0.00 N ATOM 479 CA LYS A 33 -35.518 27.449 6.685 1.00 0.00 C ATOM 480 C LYS A 33 -35.388 26.196 5.812 1.00 0.00 C ATOM 481 O LYS A 33 -34.421 26.043 5.092 1.00 0.00 O ATOM 482 CB LYS A 33 -34.356 27.574 7.702 1.00 0.00 C ATOM 483 CG LYS A 33 -34.571 28.789 8.636 1.00 0.00 C ATOM 484 CD LYS A 33 -34.872 30.050 7.793 1.00 0.00 C ATOM 485 CE LYS A 33 -34.420 31.322 8.513 1.00 0.00 C ATOM 486 NZ LYS A 33 -33.951 32.304 7.498 1.00 0.00 N ATOM 0 H LYS A 33 -36.652 27.008 8.422 1.00 0.00 H new ATOM 0 HA LYS A 33 -35.503 28.327 6.039 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -34.286 26.662 8.295 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -33.411 27.682 7.170 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -35.396 28.592 9.320 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -33.683 28.952 9.247 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -34.366 29.975 6.830 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -35.941 30.106 7.588 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -35.243 31.741 9.092 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -33.619 31.094 9.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -33.640 33.175 7.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -33.156 31.899 6.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -34.729 32.526 6.844 1.00 0.00 H new ATOM 500 N ARG A 34 -36.383 25.347 5.919 1.00 0.00 N ATOM 501 CA ARG A 34 -36.483 24.062 5.156 1.00 0.00 C ATOM 502 C ARG A 34 -35.776 24.190 3.797 1.00 0.00 C ATOM 503 O ARG A 34 -34.918 23.407 3.440 1.00 0.00 O ATOM 504 CB ARG A 34 -37.994 23.731 4.948 1.00 0.00 C ATOM 505 CG ARG A 34 -38.352 22.307 5.422 1.00 0.00 C ATOM 506 CD ARG A 34 -37.436 21.274 4.727 1.00 0.00 C ATOM 507 NE ARG A 34 -38.104 20.823 3.467 1.00 0.00 N ATOM 508 CZ ARG A 34 -37.715 21.229 2.284 1.00 0.00 C ATOM 509 NH1 ARG A 34 -36.466 21.538 2.073 1.00 0.00 N ATOM 510 NH2 ARG A 34 -38.604 21.314 1.333 1.00 0.00 N ATOM 0 H ARG A 34 -37.175 25.505 6.542 1.00 0.00 H new ATOM 0 HA ARG A 34 -35.998 23.261 5.714 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -38.601 24.456 5.491 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -38.244 23.834 3.892 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -38.240 22.236 6.504 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -39.396 22.091 5.195 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -36.465 21.717 4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -37.255 20.424 5.385 1.00 0.00 H new ATOM 0 HE ARG A 34 -38.890 20.176 3.531 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -35.787 21.464 2.831 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -36.168 21.854 1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -39.576 21.067 1.520 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -38.327 21.627 0.403 1.00 0.00 H new ATOM 524 N GLY A 35 -36.216 25.216 3.111 1.00 0.00 N ATOM 525 CA GLY A 35 -35.716 25.604 1.751 1.00 0.00 C ATOM 526 C GLY A 35 -34.248 25.266 1.550 1.00 0.00 C ATOM 527 O GLY A 35 -33.845 24.812 0.498 1.00 0.00 O ATOM 0 H GLY A 35 -36.946 25.837 3.461 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -36.309 25.096 0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -35.862 26.674 1.606 1.00 0.00 H new ATOM 531 N LYS A 36 -33.491 25.506 2.585 1.00 0.00 N ATOM 532 CA LYS A 36 -32.032 25.224 2.540 1.00 0.00 C ATOM 533 C LYS A 36 -31.553 24.238 3.614 1.00 0.00 C ATOM 534 O LYS A 36 -30.419 23.819 3.470 1.00 0.00 O ATOM 535 CB LYS A 36 -31.274 26.580 2.666 1.00 0.00 C ATOM 536 CG LYS A 36 -30.410 26.831 1.398 1.00 0.00 C ATOM 537 CD LYS A 36 -28.926 26.489 1.695 1.00 0.00 C ATOM 538 CE LYS A 36 -28.207 27.743 2.235 1.00 0.00 C ATOM 539 NZ LYS A 36 -27.658 28.542 1.100 1.00 0.00 N ATOM 0 H LYS A 36 -33.827 25.890 3.469 1.00 0.00 H new ATOM 0 HA LYS A 36 -31.818 24.735 1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -31.988 27.393 2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -30.639 26.569 3.552 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -30.775 26.221 0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -30.497 27.872 1.088 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -28.867 25.681 2.424 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -28.434 26.137 0.788 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -28.902 28.350 2.816 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -27.401 27.449 2.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -27.175 29.385 1.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -26.981 27.963 0.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -28.435 28.835 0.474 1.00 0.00 H new ATOM 553 N CYS A 37 -32.332 23.875 4.627 1.00 0.00 N ATOM 554 CA CYS A 37 -31.821 22.892 5.669 1.00 0.00 C ATOM 555 C CYS A 37 -31.091 21.790 4.937 1.00 0.00 C ATOM 556 O CYS A 37 -29.965 21.403 5.197 1.00 0.00 O ATOM 557 CB CYS A 37 -32.997 22.232 6.481 1.00 0.00 C ATOM 558 SG CYS A 37 -34.280 21.402 5.509 1.00 0.00 S ATOM 0 H CYS A 37 -33.284 24.210 4.777 1.00 0.00 H new ATOM 0 HA CYS A 37 -31.180 23.429 6.368 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -32.569 21.506 7.173 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -33.472 23.006 7.084 1.00 0.00 H new ATOM 563 N ALA A 38 -31.869 21.353 3.998 1.00 0.00 N ATOM 564 CA ALA A 38 -31.451 20.272 3.104 1.00 0.00 C ATOM 565 C ALA A 38 -30.088 20.534 2.464 1.00 0.00 C ATOM 566 O ALA A 38 -29.088 20.018 2.923 1.00 0.00 O ATOM 567 CB ALA A 38 -32.584 20.124 2.061 1.00 0.00 C ATOM 0 H ALA A 38 -32.804 21.717 3.815 1.00 0.00 H new ATOM 0 HA ALA A 38 -31.307 19.342 3.654 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -32.332 19.328 1.360 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -33.516 19.878 2.569 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -32.703 21.062 1.518 1.00 0.00 H new ATOM 573 N ALA A 39 -30.113 21.322 1.416 1.00 0.00 N ATOM 574 CA ALA A 39 -28.865 21.688 0.675 1.00 0.00 C ATOM 575 C ALA A 39 -27.678 21.812 1.635 1.00 0.00 C ATOM 576 O ALA A 39 -26.635 21.205 1.477 1.00 0.00 O ATOM 577 CB ALA A 39 -29.094 23.017 -0.032 1.00 0.00 C ATOM 0 H ALA A 39 -30.964 21.735 1.036 1.00 0.00 H new ATOM 0 HA ALA A 39 -28.635 20.907 -0.049 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -28.193 23.299 -0.577 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -29.925 22.919 -0.730 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -29.327 23.786 0.705 1.00 0.00 H new ATOM 583 N HIS A 40 -27.933 22.627 2.623 1.00 0.00 N ATOM 584 CA HIS A 40 -26.917 22.897 3.671 1.00 0.00 C ATOM 585 C HIS A 40 -26.310 21.629 4.241 1.00 0.00 C ATOM 586 O HIS A 40 -25.104 21.489 4.300 1.00 0.00 O ATOM 587 CB HIS A 40 -27.542 23.675 4.833 1.00 0.00 C ATOM 588 CG HIS A 40 -26.413 24.130 5.800 1.00 0.00 C ATOM 589 ND1 HIS A 40 -25.449 23.343 6.215 1.00 0.00 N ATOM 590 CD2 HIS A 40 -26.248 25.382 6.359 1.00 0.00 C ATOM 591 CE1 HIS A 40 -24.767 24.143 6.986 1.00 0.00 C ATOM 592 NE2 HIS A 40 -25.186 25.374 7.118 1.00 0.00 N ATOM 0 H HIS A 40 -28.816 23.122 2.747 1.00 0.00 H new ATOM 0 HA HIS A 40 -26.131 23.476 3.185 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -28.088 24.540 4.457 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -28.262 23.050 5.361 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -26.894 26.232 6.195 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -23.882 23.799 7.500 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -24.786 26.132 7.671 1.00 0.00 H new ATOM 600 N CYS A 41 -27.162 20.732 4.648 1.00 0.00 N ATOM 601 CA CYS A 41 -26.647 19.457 5.238 1.00 0.00 C ATOM 602 C CYS A 41 -26.057 18.528 4.177 1.00 0.00 C ATOM 603 O CYS A 41 -25.212 17.699 4.457 1.00 0.00 O ATOM 604 CB CYS A 41 -27.825 18.809 5.960 1.00 0.00 C ATOM 605 SG CYS A 41 -28.355 19.508 7.546 1.00 0.00 S ATOM 0 H CYS A 41 -28.177 20.819 4.601 1.00 0.00 H new ATOM 0 HA CYS A 41 -25.828 19.659 5.928 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -28.681 18.831 5.285 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -27.577 17.761 6.126 1.00 0.00 H new ATOM 610 N ILE A 42 -26.502 18.688 2.960 1.00 0.00 N ATOM 611 CA ILE A 42 -25.977 17.812 1.868 1.00 0.00 C ATOM 612 C ILE A 42 -24.505 18.126 1.584 1.00 0.00 C ATOM 613 O ILE A 42 -23.669 17.239 1.531 1.00 0.00 O ATOM 614 CB ILE A 42 -26.888 18.029 0.588 1.00 0.00 C ATOM 615 CG1 ILE A 42 -27.286 16.647 0.010 1.00 0.00 C ATOM 616 CG2 ILE A 42 -26.173 18.824 -0.540 1.00 0.00 C ATOM 617 CD1 ILE A 42 -28.366 16.814 -1.079 1.00 0.00 C ATOM 0 H ILE A 42 -27.197 19.377 2.675 1.00 0.00 H new ATOM 0 HA ILE A 42 -26.017 16.764 2.164 1.00 0.00 H new ATOM 0 HB ILE A 42 -27.754 18.605 0.913 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -26.409 16.155 -0.410 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -27.660 16.005 0.808 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -26.848 18.939 -1.388 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -25.888 19.808 -0.167 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -25.281 18.283 -0.857 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -28.636 15.836 -1.476 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -29.248 17.287 -0.647 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -27.978 17.438 -1.884 1.00 0.00 H new ATOM 629 N ILE A 43 -24.227 19.396 1.412 1.00 0.00 N ATOM 630 CA ILE A 43 -22.825 19.814 1.127 1.00 0.00 C ATOM 631 C ILE A 43 -21.879 19.136 2.123 1.00 0.00 C ATOM 632 O ILE A 43 -20.734 18.849 1.825 1.00 0.00 O ATOM 633 CB ILE A 43 -22.720 21.359 1.247 1.00 0.00 C ATOM 634 CG1 ILE A 43 -23.745 22.058 0.309 1.00 0.00 C ATOM 635 CG2 ILE A 43 -21.301 21.819 0.825 1.00 0.00 C ATOM 636 CD1 ILE A 43 -23.949 23.507 0.794 1.00 0.00 C ATOM 0 H ILE A 43 -24.908 20.154 1.457 1.00 0.00 H new ATOM 0 HA ILE A 43 -22.544 19.515 0.117 1.00 0.00 H new ATOM 0 HB ILE A 43 -22.925 21.629 2.283 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -23.383 22.051 -0.719 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -24.693 21.520 0.317 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -21.230 22.903 0.910 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -20.560 21.355 1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -21.115 21.523 -0.207 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -24.666 24.010 0.145 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -24.328 23.499 1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -22.998 24.038 0.764 1.00 0.00 H new ATOM 648 N GLN A 44 -22.394 18.885 3.293 1.00 0.00 N ATOM 649 CA GLN A 44 -21.528 18.231 4.310 1.00 0.00 C ATOM 650 C GLN A 44 -21.192 16.797 3.886 1.00 0.00 C ATOM 651 O GLN A 44 -20.062 16.394 4.064 1.00 0.00 O ATOM 652 CB GLN A 44 -22.253 18.233 5.678 1.00 0.00 C ATOM 653 CG GLN A 44 -21.939 19.541 6.454 1.00 0.00 C ATOM 654 CD GLN A 44 -22.757 20.708 5.900 1.00 0.00 C ATOM 655 OE1 GLN A 44 -22.491 21.143 4.707 1.00 0.00 O flip ATOM 656 NE2 GLN A 44 -23.649 21.242 6.533 1.00 0.00 N flip ATOM 0 H GLN A 44 -23.348 19.097 3.584 1.00 0.00 H new ATOM 0 HA GLN A 44 -20.594 18.787 4.396 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -23.329 18.141 5.527 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -21.939 17.370 6.265 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -22.162 19.404 7.512 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -20.876 19.768 6.379 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -23.874 20.915 7.473 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -24.172 22.016 6.124 1.00 0.00 H new ATOM 665 N LYS A 45 -22.120 16.063 3.329 1.00 0.00 N ATOM 666 CA LYS A 45 -21.802 14.654 2.915 1.00 0.00 C ATOM 667 C LYS A 45 -21.028 14.664 1.614 1.00 0.00 C ATOM 668 O LYS A 45 -20.392 13.691 1.261 1.00 0.00 O ATOM 669 CB LYS A 45 -23.104 13.835 2.716 1.00 0.00 C ATOM 670 CG LYS A 45 -23.988 14.337 1.527 1.00 0.00 C ATOM 671 CD LYS A 45 -24.466 13.149 0.646 1.00 0.00 C ATOM 672 CE LYS A 45 -23.598 13.047 -0.634 1.00 0.00 C ATOM 673 NZ LYS A 45 -24.077 14.004 -1.676 1.00 0.00 N ATOM 0 H LYS A 45 -23.075 16.369 3.142 1.00 0.00 H new ATOM 0 HA LYS A 45 -21.205 14.194 3.702 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -22.843 12.790 2.547 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -23.690 13.873 3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -24.852 14.877 1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -23.419 15.040 0.918 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -24.403 12.219 1.212 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -25.513 13.287 0.374 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -22.557 13.258 -0.391 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -23.634 12.030 -1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -23.482 13.919 -2.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -25.064 13.785 -1.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -24.019 14.975 -1.308 1.00 0.00 H new ATOM 687 N ASN A 46 -21.089 15.775 0.932 1.00 0.00 N ATOM 688 CA ASN A 46 -20.354 15.843 -0.358 1.00 0.00 C ATOM 689 C ASN A 46 -18.933 16.348 -0.169 1.00 0.00 C ATOM 690 O ASN A 46 -18.026 15.701 -0.652 1.00 0.00 O ATOM 691 CB ASN A 46 -21.106 16.771 -1.326 1.00 0.00 C ATOM 692 CG ASN A 46 -20.935 16.252 -2.756 1.00 0.00 C ATOM 693 OD1 ASN A 46 -19.821 15.680 -3.116 1.00 0.00 O flip ATOM 694 ND2 ASN A 46 -21.827 16.360 -3.569 1.00 0.00 N flip ATOM 0 H ASN A 46 -21.601 16.615 1.203 1.00 0.00 H new ATOM 0 HA ASN A 46 -20.299 14.835 -0.769 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -22.163 16.809 -1.064 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -20.721 17.788 -1.247 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -22.706 16.805 -3.305 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -21.699 16.006 -4.517 1.00 0.00 H new ATOM 701 N ASN A 47 -18.752 17.456 0.505 1.00 0.00 N ATOM 702 CA ASN A 47 -17.352 17.991 0.714 1.00 0.00 C ATOM 703 C ASN A 47 -16.434 16.847 1.159 1.00 0.00 C ATOM 704 O ASN A 47 -15.334 16.635 0.677 1.00 0.00 O ATOM 705 CB ASN A 47 -17.372 19.079 1.803 1.00 0.00 C ATOM 706 CG ASN A 47 -17.304 20.440 1.135 1.00 0.00 C ATOM 707 OD1 ASN A 47 -18.146 21.353 1.514 1.00 0.00 O flip ATOM 708 ND2 ASN A 47 -16.494 20.697 0.267 1.00 0.00 N flip ATOM 0 H ASN A 47 -19.498 18.015 0.919 1.00 0.00 H new ATOM 0 HA ASN A 47 -16.984 18.418 -0.219 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -18.279 18.997 2.402 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -16.529 18.949 2.482 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -15.829 19.986 -0.037 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -16.479 21.624 -0.158 1.00 0.00 H new ATOM 715 N CYS A 48 -17.000 16.163 2.113 1.00 0.00 N ATOM 716 CA CYS A 48 -16.367 14.973 2.762 1.00 0.00 C ATOM 717 C CYS A 48 -15.736 14.009 1.735 1.00 0.00 C ATOM 718 O CYS A 48 -14.613 13.552 1.877 1.00 0.00 O ATOM 719 CB CYS A 48 -17.466 14.286 3.571 1.00 0.00 C ATOM 720 SG CYS A 48 -17.028 13.525 5.155 1.00 0.00 S ATOM 0 H CYS A 48 -17.921 16.390 2.489 1.00 0.00 H new ATOM 0 HA CYS A 48 -15.542 15.286 3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -18.246 15.023 3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -17.906 13.512 2.942 1.00 0.00 H new ATOM 725 N LYS A 49 -16.520 13.753 0.710 1.00 0.00 N ATOM 726 CA LYS A 49 -16.091 12.830 -0.396 1.00 0.00 C ATOM 727 C LYS A 49 -14.778 13.249 -1.038 1.00 0.00 C ATOM 728 O LYS A 49 -14.137 12.463 -1.704 1.00 0.00 O ATOM 729 CB LYS A 49 -17.173 12.777 -1.500 1.00 0.00 C ATOM 730 CG LYS A 49 -18.408 12.007 -1.006 1.00 0.00 C ATOM 731 CD LYS A 49 -19.453 11.967 -2.146 1.00 0.00 C ATOM 732 CE LYS A 49 -20.495 10.859 -1.883 1.00 0.00 C ATOM 733 NZ LYS A 49 -20.818 10.154 -3.157 1.00 0.00 N ATOM 0 H LYS A 49 -17.452 14.150 0.591 1.00 0.00 H new ATOM 0 HA LYS A 49 -15.952 11.851 0.062 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -17.459 13.789 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.769 12.296 -2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -18.130 10.995 -0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.828 12.491 -0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -19.952 12.933 -2.224 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -18.955 11.787 -3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -20.107 10.149 -1.152 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -21.400 11.292 -1.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -21.520 9.409 -2.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -21.206 10.834 -3.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -19.953 9.726 -3.546 1.00 0.00 H new ATOM 747 N GLY A 50 -14.420 14.482 -0.824 1.00 0.00 N ATOM 748 CA GLY A 50 -13.149 15.009 -1.394 1.00 0.00 C ATOM 749 C GLY A 50 -12.251 15.090 -0.178 1.00 0.00 C ATOM 750 O GLY A 50 -11.235 14.425 -0.116 1.00 0.00 O ATOM 0 H GLY A 50 -14.957 15.153 -0.275 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -12.741 14.345 -2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -13.288 15.984 -1.861 1.00 0.00 H new