USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=3 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= -1.94! C(o=-5.4!,f=-6.5!) USER MOD Set 1.2: A 44 GLN : amide:sc= -3.5 K(o=-5.4,f=-3.2) USER MOD Single : A 14 ASN : amide:sc= -0.837 K(o=-0.84,f=-0.012) USER MOD Single : A 15 ASN : amide:sc= -0.836! C(o=-0.84!,f=-1.5!) 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 : amide:sc= -4.66! K(o=-4.7!,f=-0.71) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= -0.0128 (180deg=-0.171) 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+ -174:sc=-0.00924 (180deg=-0.0608) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 ASN : amide:sc= -0.425 K(o=-0.42,f=-1.2) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -15.524 9.791 4.986 1.00 0.00 N ATOM 156 CA GLU A 13 -16.580 10.162 3.992 1.00 0.00 C ATOM 157 C GLU A 13 -17.990 9.713 4.440 1.00 0.00 C ATOM 158 O GLU A 13 -18.991 10.194 3.947 1.00 0.00 O ATOM 159 CB GLU A 13 -16.196 9.492 2.660 1.00 0.00 C ATOM 160 CG GLU A 13 -17.109 9.992 1.504 1.00 0.00 C ATOM 161 CD GLU A 13 -18.216 8.973 1.132 1.00 0.00 C ATOM 162 OE1 GLU A 13 -18.600 8.174 1.977 1.00 0.00 O ATOM 163 OE2 GLU A 13 -18.640 9.045 -0.010 1.00 0.00 O ATOM 0 HA GLU A 13 -16.628 11.246 3.893 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -15.154 9.710 2.426 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -16.282 8.410 2.755 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -17.572 10.935 1.794 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -16.497 10.194 0.625 1.00 0.00 H new ATOM 170 N ASN A 14 -18.048 8.806 5.374 1.00 0.00 N ATOM 171 CA ASN A 14 -19.373 8.295 5.875 1.00 0.00 C ATOM 172 C ASN A 14 -19.878 9.163 7.011 1.00 0.00 C ATOM 173 O ASN A 14 -21.064 9.408 7.130 1.00 0.00 O ATOM 174 CB ASN A 14 -19.218 6.848 6.388 1.00 0.00 C ATOM 175 CG ASN A 14 -19.292 5.858 5.232 1.00 0.00 C ATOM 176 OD1 ASN A 14 -19.554 4.688 5.404 1.00 0.00 O ATOM 177 ND2 ASN A 14 -19.067 6.277 4.024 1.00 0.00 N ATOM 0 H ASN A 14 -17.232 8.388 5.821 1.00 0.00 H new ATOM 0 HA ASN A 14 -20.085 8.324 5.051 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -18.265 6.740 6.906 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -20.001 6.628 7.113 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -19.113 5.625 3.241 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -18.845 7.259 3.858 1.00 0.00 H new ATOM 184 N ASN A 15 -18.950 9.601 7.813 1.00 0.00 N ATOM 185 CA ASN A 15 -19.277 10.475 8.986 1.00 0.00 C ATOM 186 C ASN A 15 -20.233 11.573 8.522 1.00 0.00 C ATOM 187 O ASN A 15 -21.264 11.792 9.123 1.00 0.00 O ATOM 188 CB ASN A 15 -17.937 11.062 9.557 1.00 0.00 C ATOM 189 CG ASN A 15 -17.548 12.376 8.884 1.00 0.00 C ATOM 190 OD1 ASN A 15 -17.935 13.434 9.323 1.00 0.00 O ATOM 191 ND2 ASN A 15 -16.800 12.365 7.826 1.00 0.00 N ATOM 0 H ASN A 15 -17.958 9.389 7.708 1.00 0.00 H new ATOM 0 HA ASN A 15 -19.768 9.914 9.782 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -18.041 11.223 10.630 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -17.137 10.335 9.420 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -16.544 13.242 7.373 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -16.467 11.479 7.446 1.00 0.00 H new ATOM 198 N CYS A 16 -19.861 12.204 7.444 1.00 0.00 N ATOM 199 CA CYS A 16 -20.697 13.291 6.892 1.00 0.00 C ATOM 200 C CYS A 16 -21.933 12.752 6.192 1.00 0.00 C ATOM 201 O CYS A 16 -22.893 13.482 6.057 1.00 0.00 O ATOM 202 CB CYS A 16 -19.884 14.092 5.901 1.00 0.00 C ATOM 203 SG CYS A 16 -18.330 14.840 6.452 1.00 0.00 S ATOM 0 H CYS A 16 -19.007 12.008 6.922 1.00 0.00 H new ATOM 0 HA CYS A 16 -21.021 13.918 7.723 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -19.656 13.440 5.058 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -20.520 14.892 5.523 1.00 0.00 H new ATOM 208 N ARG A 17 -21.916 11.515 5.764 1.00 0.00 N ATOM 209 CA ARG A 17 -23.156 11.018 5.077 1.00 0.00 C ATOM 210 C ARG A 17 -24.203 10.908 6.182 1.00 0.00 C ATOM 211 O ARG A 17 -25.320 11.375 6.046 1.00 0.00 O ATOM 212 CB ARG A 17 -22.894 9.639 4.436 1.00 0.00 C ATOM 213 CG ARG A 17 -24.216 9.108 3.787 1.00 0.00 C ATOM 214 CD ARG A 17 -24.195 9.292 2.251 1.00 0.00 C ATOM 215 NE ARG A 17 -24.183 7.940 1.615 1.00 0.00 N ATOM 216 CZ ARG A 17 -23.160 7.580 0.893 1.00 0.00 C ATOM 217 NH1 ARG A 17 -22.113 7.093 1.494 1.00 0.00 N ATOM 218 NH2 ARG A 17 -23.231 7.725 -0.395 1.00 0.00 N ATOM 0 H ARG A 17 -21.144 10.854 5.851 1.00 0.00 H new ATOM 0 HA ARG A 17 -23.480 11.682 4.276 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -22.112 9.719 3.681 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -22.538 8.937 5.190 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -24.345 8.053 4.028 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -25.070 9.638 4.208 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -25.068 9.857 1.925 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -23.316 9.861 1.949 1.00 0.00 H new ATOM 0 HE ARG A 17 -24.970 7.304 1.745 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -22.105 7.000 2.510 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -21.300 6.804 0.949 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -24.074 8.113 -0.819 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -22.444 7.451 -0.983 1.00 0.00 H new ATOM 232 N LYS A 18 -23.775 10.291 7.251 1.00 0.00 N ATOM 233 CA LYS A 18 -24.681 10.113 8.411 1.00 0.00 C ATOM 234 C LYS A 18 -25.037 11.527 8.852 1.00 0.00 C ATOM 235 O LYS A 18 -26.198 11.879 8.898 1.00 0.00 O ATOM 236 CB LYS A 18 -23.925 9.346 9.512 1.00 0.00 C ATOM 237 CG LYS A 18 -23.837 7.845 9.131 1.00 0.00 C ATOM 238 CD LYS A 18 -24.515 6.977 10.222 1.00 0.00 C ATOM 239 CE LYS A 18 -24.935 5.615 9.624 1.00 0.00 C ATOM 240 NZ LYS A 18 -24.563 4.503 10.545 1.00 0.00 N ATOM 0 H LYS A 18 -22.838 9.905 7.366 1.00 0.00 H new ATOM 0 HA LYS A 18 -25.581 9.543 8.181 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -22.924 9.760 9.636 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -24.438 9.460 10.467 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -24.321 7.677 8.169 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -22.793 7.551 9.018 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -23.829 6.822 11.055 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -25.388 7.494 10.620 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -26.011 5.605 9.448 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -24.452 5.471 8.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -24.852 3.595 10.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -23.533 4.504 10.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -25.043 4.633 11.458 1.00 0.00 H new ATOM 254 N LYS A 19 -24.034 12.309 9.163 1.00 0.00 N ATOM 255 CA LYS A 19 -24.256 13.719 9.605 1.00 0.00 C ATOM 256 C LYS A 19 -25.292 14.398 8.689 1.00 0.00 C ATOM 257 O LYS A 19 -26.244 14.952 9.185 1.00 0.00 O ATOM 258 CB LYS A 19 -22.879 14.445 9.570 1.00 0.00 C ATOM 259 CG LYS A 19 -22.634 15.429 10.748 1.00 0.00 C ATOM 260 CD LYS A 19 -23.013 14.854 12.153 1.00 0.00 C ATOM 261 CE LYS A 19 -22.305 15.689 13.262 1.00 0.00 C ATOM 262 NZ LYS A 19 -22.620 15.157 14.626 1.00 0.00 N ATOM 0 H LYS A 19 -23.055 12.025 9.129 1.00 0.00 H new ATOM 0 HA LYS A 19 -24.656 13.760 10.618 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -22.088 13.695 9.570 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -22.797 14.995 8.632 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -21.582 15.714 10.756 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -23.209 16.338 10.573 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -24.094 14.886 12.292 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -22.714 13.808 12.223 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -21.227 15.671 13.102 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -22.620 16.730 13.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -22.135 15.733 15.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -23.647 15.197 14.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -22.297 14.171 14.697 1.00 0.00 H new ATOM 276 N TYR A 20 -25.131 14.348 7.394 1.00 0.00 N ATOM 277 CA TYR A 20 -26.122 14.999 6.470 1.00 0.00 C ATOM 278 C TYR A 20 -27.541 14.547 6.870 1.00 0.00 C ATOM 279 O TYR A 20 -28.462 15.331 7.011 1.00 0.00 O ATOM 280 CB TYR A 20 -25.745 14.575 5.001 1.00 0.00 C ATOM 281 CG TYR A 20 -26.972 14.421 4.089 1.00 0.00 C ATOM 282 CD1 TYR A 20 -27.705 15.528 3.736 1.00 0.00 C ATOM 283 CD2 TYR A 20 -27.363 13.189 3.601 1.00 0.00 C ATOM 284 CE1 TYR A 20 -28.801 15.417 2.916 1.00 0.00 C ATOM 285 CE2 TYR A 20 -28.469 13.077 2.776 1.00 0.00 C ATOM 286 CZ TYR A 20 -29.196 14.197 2.429 1.00 0.00 C ATOM 287 OH TYR A 20 -30.308 14.106 1.618 1.00 0.00 O ATOM 0 H TYR A 20 -24.352 13.883 6.928 1.00 0.00 H new ATOM 0 HA TYR A 20 -26.098 16.087 6.534 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -25.073 15.320 4.575 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -25.199 13.632 5.029 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -27.415 16.499 4.109 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -26.801 12.306 3.865 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -29.360 16.302 2.651 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.764 12.108 2.402 1.00 0.00 H new ATOM 0 HH TYR A 20 -30.449 13.171 1.359 1.00 0.00 H new ATOM 297 N ASP A 21 -27.649 13.263 7.059 1.00 0.00 N ATOM 298 CA ASP A 21 -28.949 12.642 7.447 1.00 0.00 C ATOM 299 C ASP A 21 -29.278 12.881 8.930 1.00 0.00 C ATOM 300 O ASP A 21 -30.412 12.722 9.343 1.00 0.00 O ATOM 301 CB ASP A 21 -28.834 11.156 7.149 1.00 0.00 C ATOM 302 CG ASP A 21 -29.389 10.855 5.747 1.00 0.00 C ATOM 303 OD1 ASP A 21 -30.602 10.766 5.637 1.00 0.00 O ATOM 304 OD2 ASP A 21 -28.564 10.728 4.858 1.00 0.00 O ATOM 0 H ASP A 21 -26.877 12.603 6.959 1.00 0.00 H new ATOM 0 HA ASP A 21 -29.764 13.094 6.882 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -27.791 10.844 7.211 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -29.383 10.583 7.897 1.00 0.00 H new ATOM 309 N LEU A 22 -28.283 13.257 9.691 1.00 0.00 N ATOM 310 CA LEU A 22 -28.460 13.530 11.159 1.00 0.00 C ATOM 311 C LEU A 22 -28.277 15.035 11.447 1.00 0.00 C ATOM 312 O LEU A 22 -28.156 15.443 12.585 1.00 0.00 O ATOM 313 CB LEU A 22 -27.415 12.720 11.961 1.00 0.00 C ATOM 314 CG LEU A 22 -27.544 11.196 11.684 1.00 0.00 C ATOM 315 CD1 LEU A 22 -26.306 10.480 12.266 1.00 0.00 C ATOM 316 CD2 LEU A 22 -28.815 10.640 12.364 1.00 0.00 C ATOM 0 H LEU A 22 -27.330 13.391 9.353 1.00 0.00 H new ATOM 0 HA LEU A 22 -29.465 13.233 11.458 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -26.412 13.056 11.697 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -27.545 12.910 13.026 1.00 0.00 H new ATOM 0 HG LEU A 22 -27.611 11.027 10.609 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -26.384 9.409 12.079 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -25.405 10.867 11.791 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -26.255 10.658 13.340 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -28.897 9.572 12.164 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -28.754 10.804 13.440 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -29.693 11.151 11.968 1.00 0.00 H new ATOM 328 N CYS A 23 -28.258 15.795 10.384 1.00 0.00 N ATOM 329 CA CYS A 23 -28.095 17.286 10.427 1.00 0.00 C ATOM 330 C CYS A 23 -29.381 17.935 9.934 1.00 0.00 C ATOM 331 O CYS A 23 -29.746 19.011 10.368 1.00 0.00 O ATOM 332 CB CYS A 23 -26.915 17.698 9.508 1.00 0.00 C ATOM 333 SG CYS A 23 -26.828 19.355 8.774 1.00 0.00 S ATOM 0 H CYS A 23 -28.354 15.425 9.438 1.00 0.00 H new ATOM 0 HA CYS A 23 -27.887 17.612 11.446 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -26.000 17.556 10.083 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -26.888 16.984 8.685 1.00 0.00 H new ATOM 338 N ILE A 24 -30.043 17.262 9.028 1.00 0.00 N ATOM 339 CA ILE A 24 -31.308 17.851 8.509 1.00 0.00 C ATOM 340 C ILE A 24 -32.416 17.928 9.576 1.00 0.00 C ATOM 341 O ILE A 24 -33.300 17.111 9.758 1.00 0.00 O ATOM 342 CB ILE A 24 -31.706 17.005 7.240 1.00 0.00 C ATOM 343 CG1 ILE A 24 -30.998 17.728 6.077 1.00 0.00 C ATOM 344 CG2 ILE A 24 -33.202 17.080 6.906 1.00 0.00 C ATOM 345 CD1 ILE A 24 -30.696 16.778 4.927 1.00 0.00 C ATOM 0 H ILE A 24 -29.773 16.360 8.637 1.00 0.00 H new ATOM 0 HA ILE A 24 -31.163 18.895 8.230 1.00 0.00 H new ATOM 0 HB ILE A 24 -31.445 15.960 7.405 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -31.625 18.545 5.720 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -30.070 18.173 6.436 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -33.408 16.476 6.022 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -33.782 16.702 7.748 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -33.480 18.116 6.710 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -30.197 17.323 4.126 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -30.047 15.976 5.279 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -31.627 16.354 4.552 1.00 0.00 H new ATOM 357 N ARG A 25 -32.286 19.002 10.295 1.00 0.00 N ATOM 358 CA ARG A 25 -33.205 19.364 11.391 1.00 0.00 C ATOM 359 C ARG A 25 -34.103 20.416 10.760 1.00 0.00 C ATOM 360 O ARG A 25 -34.250 21.499 11.296 1.00 0.00 O ATOM 361 CB ARG A 25 -32.378 19.941 12.562 1.00 0.00 C ATOM 362 CG ARG A 25 -32.112 18.840 13.616 1.00 0.00 C ATOM 363 CD ARG A 25 -31.340 17.639 13.018 1.00 0.00 C ATOM 364 NE ARG A 25 -32.315 16.628 12.503 1.00 0.00 N ATOM 365 CZ ARG A 25 -32.400 15.465 13.088 1.00 0.00 C ATOM 366 NH1 ARG A 25 -32.720 15.429 14.350 1.00 0.00 N ATOM 367 NH2 ARG A 25 -32.161 14.392 12.393 1.00 0.00 N ATOM 0 H ARG A 25 -31.535 19.677 10.154 1.00 0.00 H new ATOM 0 HA ARG A 25 -33.781 18.532 11.797 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -31.433 20.336 12.190 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -32.913 20.773 13.020 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -31.542 19.261 14.444 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -33.061 18.493 14.026 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -30.689 17.976 12.211 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -30.700 17.189 13.777 1.00 0.00 H new ATOM 0 HE ARG A 25 -32.908 16.846 11.702 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -32.897 16.297 14.856 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -32.794 14.533 14.832 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -31.912 14.468 11.407 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -32.223 13.474 12.834 1.00 0.00 H new ATOM 381 N CYS A 26 -34.701 20.084 9.636 1.00 0.00 N ATOM 382 CA CYS A 26 -35.605 21.079 8.952 1.00 0.00 C ATOM 383 C CYS A 26 -36.792 21.522 9.806 1.00 0.00 C ATOM 384 O CYS A 26 -37.675 22.224 9.353 1.00 0.00 O ATOM 385 CB CYS A 26 -36.181 20.525 7.689 1.00 0.00 C ATOM 386 SG CYS A 26 -35.014 19.706 6.580 1.00 0.00 S ATOM 0 H CYS A 26 -34.607 19.183 9.167 1.00 0.00 H new ATOM 0 HA CYS A 26 -34.956 21.933 8.759 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -36.963 19.813 7.951 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -36.660 21.338 7.144 1.00 0.00 H new ATOM 391 N GLN A 27 -36.772 21.083 11.028 1.00 0.00 N ATOM 392 CA GLN A 27 -37.843 21.424 11.966 1.00 0.00 C ATOM 393 C GLN A 27 -37.165 22.422 12.930 1.00 0.00 C ATOM 394 O GLN A 27 -36.486 23.328 12.496 1.00 0.00 O ATOM 395 CB GLN A 27 -38.319 20.110 12.665 1.00 0.00 C ATOM 396 CG GLN A 27 -37.134 19.301 13.280 1.00 0.00 C ATOM 397 CD GLN A 27 -36.714 18.183 12.327 1.00 0.00 C ATOM 398 OE1 GLN A 27 -36.307 17.119 12.737 1.00 0.00 O ATOM 399 NE2 GLN A 27 -36.790 18.375 11.045 1.00 0.00 N ATOM 0 H GLN A 27 -36.038 20.490 11.415 1.00 0.00 H new ATOM 0 HA GLN A 27 -38.736 21.865 11.522 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -39.033 20.358 13.451 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -38.844 19.487 11.942 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -36.290 19.964 13.470 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -37.431 18.879 14.240 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -37.131 19.265 10.682 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -36.509 17.636 10.401 1.00 0.00 H new ATOM 408 N GLY A 28 -37.371 22.212 14.200 1.00 0.00 N ATOM 409 CA GLY A 28 -36.812 23.045 15.315 1.00 0.00 C ATOM 410 C GLY A 28 -35.816 24.157 14.965 1.00 0.00 C ATOM 411 O GLY A 28 -36.147 25.313 15.129 1.00 0.00 O ATOM 0 H GLY A 28 -37.947 21.440 14.536 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -37.650 23.503 15.840 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -36.324 22.372 16.020 1.00 0.00 H new ATOM 415 N LYS A 29 -34.641 23.824 14.492 1.00 0.00 N ATOM 416 CA LYS A 29 -33.672 24.919 14.164 1.00 0.00 C ATOM 417 C LYS A 29 -33.774 25.430 12.719 1.00 0.00 C ATOM 418 O LYS A 29 -33.308 26.516 12.442 1.00 0.00 O ATOM 419 CB LYS A 29 -32.238 24.392 14.486 1.00 0.00 C ATOM 420 CG LYS A 29 -31.625 23.618 13.305 1.00 0.00 C ATOM 421 CD LYS A 29 -30.267 22.974 13.678 1.00 0.00 C ATOM 422 CE LYS A 29 -29.269 24.031 14.212 1.00 0.00 C ATOM 423 NZ LYS A 29 -29.087 25.136 13.225 1.00 0.00 N ATOM 0 H LYS A 29 -34.316 22.872 14.322 1.00 0.00 H new ATOM 0 HA LYS A 29 -33.915 25.789 14.774 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -31.593 25.232 14.742 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -32.279 23.744 15.361 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -32.318 22.842 12.981 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -31.487 24.294 12.461 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -30.423 22.204 14.434 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -29.844 22.481 12.803 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -29.633 24.437 15.156 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -28.308 23.559 14.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -28.295 25.741 13.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -28.882 24.734 12.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -29.957 25.704 13.176 1.00 0.00 H new ATOM 437 N TRP A 30 -34.366 24.671 11.830 1.00 0.00 N ATOM 438 CA TRP A 30 -34.490 25.143 10.409 1.00 0.00 C ATOM 439 C TRP A 30 -36.000 25.371 10.155 1.00 0.00 C ATOM 440 O TRP A 30 -36.500 25.227 9.051 1.00 0.00 O ATOM 441 CB TRP A 30 -33.992 24.087 9.393 1.00 0.00 C ATOM 442 CG TRP A 30 -32.476 24.006 9.270 1.00 0.00 C ATOM 443 CD1 TRP A 30 -31.641 23.360 10.114 1.00 0.00 C ATOM 444 CD2 TRP A 30 -31.657 24.550 8.329 1.00 0.00 C ATOM 445 NE1 TRP A 30 -30.386 23.468 9.769 1.00 0.00 N ATOM 446 CE2 TRP A 30 -30.356 24.192 8.682 1.00 0.00 C ATOM 447 CE3 TRP A 30 -31.893 25.300 7.200 1.00 0.00 C ATOM 448 CZ2 TRP A 30 -29.295 24.612 7.884 1.00 0.00 C ATOM 449 CZ3 TRP A 30 -30.846 25.717 6.406 1.00 0.00 C ATOM 450 CH2 TRP A 30 -29.542 25.379 6.743 1.00 0.00 C ATOM 0 H TRP A 30 -34.767 23.753 12.021 1.00 0.00 H new ATOM 0 HA TRP A 30 -33.886 26.041 10.277 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -34.374 23.109 9.685 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -34.413 24.314 8.414 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -31.976 22.812 10.982 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -29.584 23.065 10.254 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -32.906 25.564 6.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -28.282 24.345 8.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -31.040 26.306 5.522 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -28.720 25.708 6.124 1.00 0.00 H new ATOM 461 N ALA A 31 -36.684 25.734 11.206 1.00 0.00 N ATOM 462 CA ALA A 31 -38.152 25.996 11.168 1.00 0.00 C ATOM 463 C ALA A 31 -38.521 27.158 10.255 1.00 0.00 C ATOM 464 O ALA A 31 -38.770 28.273 10.674 1.00 0.00 O ATOM 465 CB ALA A 31 -38.606 26.251 12.619 1.00 0.00 C ATOM 0 H ALA A 31 -36.267 25.865 12.127 1.00 0.00 H new ATOM 0 HA ALA A 31 -38.666 25.132 10.746 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -39.678 26.448 12.636 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -38.389 25.373 13.228 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -38.073 27.113 13.021 1.00 0.00 H new ATOM 471 N GLY A 32 -38.534 26.805 9.001 1.00 0.00 N ATOM 472 CA GLY A 32 -38.873 27.805 7.935 1.00 0.00 C ATOM 473 C GLY A 32 -37.676 28.018 7.031 1.00 0.00 C ATOM 474 O GLY A 32 -37.722 28.708 6.032 1.00 0.00 O ATOM 0 H GLY A 32 -38.325 25.866 8.661 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -39.723 27.453 7.351 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -39.169 28.750 8.391 1.00 0.00 H new ATOM 478 N LYS A 33 -36.626 27.377 7.449 1.00 0.00 N ATOM 479 CA LYS A 33 -35.320 27.404 6.747 1.00 0.00 C ATOM 480 C LYS A 33 -35.280 26.120 5.901 1.00 0.00 C ATOM 481 O LYS A 33 -34.331 25.878 5.186 1.00 0.00 O ATOM 482 CB LYS A 33 -34.206 27.424 7.818 1.00 0.00 C ATOM 483 CG LYS A 33 -34.465 28.512 8.890 1.00 0.00 C ATOM 484 CD LYS A 33 -34.804 29.865 8.215 1.00 0.00 C ATOM 485 CE LYS A 33 -34.127 31.033 8.941 1.00 0.00 C ATOM 486 NZ LYS A 33 -33.649 32.014 7.930 1.00 0.00 N ATOM 0 H LYS A 33 -36.623 26.806 8.294 1.00 0.00 H new ATOM 0 HA LYS A 33 -35.181 28.276 6.107 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -34.144 26.447 8.298 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -33.244 27.606 7.339 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -35.286 28.205 9.537 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -33.585 28.625 9.523 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -34.482 29.845 7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -35.884 30.012 8.212 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -34.828 31.509 9.626 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -33.291 30.671 9.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -33.187 32.812 8.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -32.968 31.553 7.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -34.457 32.364 7.377 1.00 0.00 H new ATOM 500 N ARG A 34 -36.325 25.332 6.026 1.00 0.00 N ATOM 501 CA ARG A 34 -36.492 24.035 5.284 1.00 0.00 C ATOM 502 C ARG A 34 -35.818 24.103 3.901 1.00 0.00 C ATOM 503 O ARG A 34 -34.963 23.309 3.557 1.00 0.00 O ATOM 504 CB ARG A 34 -38.020 23.747 5.124 1.00 0.00 C ATOM 505 CG ARG A 34 -38.385 22.281 5.464 1.00 0.00 C ATOM 506 CD ARG A 34 -37.503 21.287 4.669 1.00 0.00 C ATOM 507 NE ARG A 34 -38.199 20.956 3.384 1.00 0.00 N ATOM 508 CZ ARG A 34 -37.773 21.370 2.217 1.00 0.00 C ATOM 509 NH1 ARG A 34 -36.520 21.698 2.045 1.00 0.00 N ATOM 510 NH2 ARG A 34 -38.632 21.444 1.237 1.00 0.00 N ATOM 0 H ARG A 34 -37.108 25.547 6.644 1.00 0.00 H new ATOM 0 HA ARG A 34 -36.016 23.232 5.847 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -38.583 24.418 5.773 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -38.322 23.965 4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -38.258 22.110 6.533 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -39.436 22.102 5.236 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -36.525 21.725 4.468 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -37.333 20.382 5.252 1.00 0.00 H new ATOM 0 HE ARG A 34 -39.042 20.383 3.420 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -35.864 21.633 2.824 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -36.198 22.019 1.132 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -39.606 21.183 1.392 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -38.329 21.763 0.317 1.00 0.00 H new ATOM 524 N GLY A 35 -36.270 25.090 3.167 1.00 0.00 N ATOM 525 CA GLY A 35 -35.787 25.391 1.776 1.00 0.00 C ATOM 526 C GLY A 35 -34.300 25.111 1.614 1.00 0.00 C ATOM 527 O GLY A 35 -33.856 24.672 0.574 1.00 0.00 O ATOM 0 H GLY A 35 -36.992 25.733 3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -36.349 24.791 1.060 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -35.986 26.437 1.542 1.00 0.00 H new ATOM 531 N LYS A 36 -33.582 25.384 2.665 1.00 0.00 N ATOM 532 CA LYS A 36 -32.113 25.164 2.667 1.00 0.00 C ATOM 533 C LYS A 36 -31.625 24.149 3.714 1.00 0.00 C ATOM 534 O LYS A 36 -30.489 23.737 3.548 1.00 0.00 O ATOM 535 CB LYS A 36 -31.410 26.527 2.896 1.00 0.00 C ATOM 536 CG LYS A 36 -31.115 27.182 1.523 1.00 0.00 C ATOM 537 CD LYS A 36 -29.929 28.177 1.630 1.00 0.00 C ATOM 538 CE LYS A 36 -29.073 28.098 0.344 1.00 0.00 C ATOM 539 NZ LYS A 36 -28.483 29.428 0.024 1.00 0.00 N ATOM 0 H LYS A 36 -33.958 25.756 3.537 1.00 0.00 H new ATOM 0 HA LYS A 36 -31.857 24.734 1.698 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -32.043 27.181 3.496 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -30.483 26.383 3.451 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -30.883 26.410 0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -32.003 27.704 1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -30.303 29.191 1.769 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -29.319 27.940 2.501 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -28.278 27.363 0.474 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -29.688 27.757 -0.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -27.912 29.355 -0.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -29.246 30.120 -0.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -27.879 29.738 0.812 1.00 0.00 H new ATOM 553 N CYS A 37 -32.407 23.764 4.718 1.00 0.00 N ATOM 554 CA CYS A 37 -31.892 22.758 5.734 1.00 0.00 C ATOM 555 C CYS A 37 -31.158 21.659 5.002 1.00 0.00 C ATOM 556 O CYS A 37 -30.045 21.246 5.279 1.00 0.00 O ATOM 557 CB CYS A 37 -33.064 22.093 6.520 1.00 0.00 C ATOM 558 SG CYS A 37 -34.270 21.232 5.477 1.00 0.00 S ATOM 0 H CYS A 37 -33.359 24.094 4.876 1.00 0.00 H new ATOM 0 HA CYS A 37 -31.242 23.287 6.432 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -32.649 21.384 7.236 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -33.582 22.861 7.095 1.00 0.00 H new ATOM 563 N ALA A 38 -31.920 21.246 4.040 1.00 0.00 N ATOM 564 CA ALA A 38 -31.493 20.173 3.145 1.00 0.00 C ATOM 565 C ALA A 38 -30.152 20.467 2.477 1.00 0.00 C ATOM 566 O ALA A 38 -29.143 19.927 2.887 1.00 0.00 O ATOM 567 CB ALA A 38 -32.638 20.001 2.139 1.00 0.00 C ATOM 0 H ALA A 38 -32.846 21.624 3.839 1.00 0.00 H new ATOM 0 HA ALA A 38 -31.311 19.247 3.691 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -32.386 19.209 1.433 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -33.552 19.737 2.670 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -32.790 20.935 1.598 1.00 0.00 H new ATOM 573 N ALA A 39 -30.200 21.300 1.466 1.00 0.00 N ATOM 574 CA ALA A 39 -28.968 21.697 0.707 1.00 0.00 C ATOM 575 C ALA A 39 -27.764 21.773 1.645 1.00 0.00 C ATOM 576 O ALA A 39 -26.765 21.104 1.471 1.00 0.00 O ATOM 577 CB ALA A 39 -29.200 23.062 0.067 1.00 0.00 C ATOM 0 H ALA A 39 -31.059 21.732 1.126 1.00 0.00 H new ATOM 0 HA ALA A 39 -28.765 20.951 -0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -28.310 23.360 -0.487 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -30.049 23.005 -0.614 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -29.407 23.798 0.844 1.00 0.00 H new ATOM 583 N HIS A 40 -27.963 22.624 2.617 1.00 0.00 N ATOM 584 CA HIS A 40 -26.949 22.891 3.674 1.00 0.00 C ATOM 585 C HIS A 40 -26.252 21.614 4.121 1.00 0.00 C ATOM 586 O HIS A 40 -25.052 21.451 4.012 1.00 0.00 O ATOM 587 CB HIS A 40 -27.657 23.545 4.871 1.00 0.00 C ATOM 588 CG HIS A 40 -26.637 23.876 5.974 1.00 0.00 C ATOM 589 ND1 HIS A 40 -26.025 22.933 6.630 1.00 0.00 N ATOM 590 CD2 HIS A 40 -26.217 25.109 6.425 1.00 0.00 C ATOM 591 CE1 HIS A 40 -25.267 23.618 7.439 1.00 0.00 C ATOM 592 NE2 HIS A 40 -25.332 24.925 7.371 1.00 0.00 N ATOM 0 H HIS A 40 -28.822 23.164 2.723 1.00 0.00 H new ATOM 0 HA HIS A 40 -26.185 23.554 3.269 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -28.165 24.454 4.550 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -28.422 22.874 5.262 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -26.560 26.065 6.059 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -24.609 23.126 8.140 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -24.823 25.621 7.916 1.00 0.00 H new ATOM 600 N CYS A 41 -27.076 20.732 4.615 1.00 0.00 N ATOM 601 CA CYS A 41 -26.562 19.423 5.120 1.00 0.00 C ATOM 602 C CYS A 41 -26.006 18.557 3.984 1.00 0.00 C ATOM 603 O CYS A 41 -24.964 17.949 4.120 1.00 0.00 O ATOM 604 CB CYS A 41 -27.743 18.758 5.840 1.00 0.00 C ATOM 605 SG CYS A 41 -28.315 19.472 7.407 1.00 0.00 S ATOM 0 H CYS A 41 -28.085 20.859 4.692 1.00 0.00 H new ATOM 0 HA CYS A 41 -25.723 19.560 5.802 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -28.588 18.749 5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -27.474 17.719 6.028 1.00 0.00 H new ATOM 610 N ILE A 42 -26.690 18.499 2.873 1.00 0.00 N ATOM 611 CA ILE A 42 -26.180 17.661 1.735 1.00 0.00 C ATOM 612 C ILE A 42 -24.716 18.037 1.424 1.00 0.00 C ATOM 613 O ILE A 42 -23.845 17.190 1.324 1.00 0.00 O ATOM 614 CB ILE A 42 -27.140 17.890 0.493 1.00 0.00 C ATOM 615 CG1 ILE A 42 -27.571 16.508 -0.082 1.00 0.00 C ATOM 616 CG2 ILE A 42 -26.450 18.676 -0.652 1.00 0.00 C ATOM 617 CD1 ILE A 42 -28.726 16.670 -1.101 1.00 0.00 C ATOM 0 H ILE A 42 -27.569 18.986 2.699 1.00 0.00 H new ATOM 0 HA ILE A 42 -26.185 16.601 1.989 1.00 0.00 H new ATOM 0 HB ILE A 42 -27.992 18.468 0.851 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -26.719 16.029 -0.565 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -27.887 15.854 0.731 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -27.150 18.806 -1.478 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -26.137 19.653 -0.285 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -25.578 18.122 -0.999 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -29.009 15.691 -1.488 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -29.584 17.128 -0.609 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -28.399 17.305 -1.924 1.00 0.00 H new ATOM 629 N ILE A 43 -24.517 19.328 1.289 1.00 0.00 N ATOM 630 CA ILE A 43 -23.170 19.885 0.988 1.00 0.00 C ATOM 631 C ILE A 43 -22.138 19.223 1.887 1.00 0.00 C ATOM 632 O ILE A 43 -20.992 19.082 1.512 1.00 0.00 O ATOM 633 CB ILE A 43 -23.185 21.415 1.232 1.00 0.00 C ATOM 634 CG1 ILE A 43 -24.174 22.111 0.273 1.00 0.00 C ATOM 635 CG2 ILE A 43 -21.784 22.019 1.002 1.00 0.00 C ATOM 636 CD1 ILE A 43 -24.654 23.429 0.927 1.00 0.00 C ATOM 0 H ILE A 43 -25.252 20.029 1.378 1.00 0.00 H new ATOM 0 HA ILE A 43 -22.912 19.690 -0.053 1.00 0.00 H new ATOM 0 HB ILE A 43 -23.493 21.576 2.265 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -23.692 22.317 -0.683 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -25.023 21.460 0.068 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -21.818 23.094 1.179 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -21.073 21.560 1.689 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -21.470 21.830 -0.025 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -25.354 23.932 0.260 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -25.149 23.207 1.872 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -23.797 24.078 1.110 1.00 0.00 H new ATOM 648 N GLN A 44 -22.554 18.814 3.052 1.00 0.00 N ATOM 649 CA GLN A 44 -21.549 18.176 3.945 1.00 0.00 C ATOM 650 C GLN A 44 -21.172 16.771 3.423 1.00 0.00 C ATOM 651 O GLN A 44 -20.004 16.536 3.167 1.00 0.00 O ATOM 652 CB GLN A 44 -22.144 18.115 5.390 1.00 0.00 C ATOM 653 CG GLN A 44 -21.790 19.416 6.186 1.00 0.00 C ATOM 654 CD GLN A 44 -22.663 20.596 5.740 1.00 0.00 C ATOM 655 OE1 GLN A 44 -23.490 21.101 6.467 1.00 0.00 O ATOM 656 NE2 GLN A 44 -22.523 21.078 4.546 1.00 0.00 N ATOM 0 H GLN A 44 -23.505 18.888 3.414 1.00 0.00 H new ATOM 0 HA GLN A 44 -20.631 18.763 3.961 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -23.226 17.996 5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -21.752 17.243 5.914 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -21.928 19.241 7.253 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -20.739 19.662 6.037 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -21.835 20.674 3.910 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -23.101 21.861 4.241 1.00 0.00 H new ATOM 665 N LYS A 45 -22.130 15.885 3.260 1.00 0.00 N ATOM 666 CA LYS A 45 -21.809 14.504 2.757 1.00 0.00 C ATOM 667 C LYS A 45 -21.048 14.558 1.448 1.00 0.00 C ATOM 668 O LYS A 45 -20.382 13.606 1.093 1.00 0.00 O ATOM 669 CB LYS A 45 -23.118 13.683 2.563 1.00 0.00 C ATOM 670 CG LYS A 45 -24.052 14.253 1.461 1.00 0.00 C ATOM 671 CD LYS A 45 -24.910 13.120 0.829 1.00 0.00 C ATOM 672 CE LYS A 45 -24.336 12.670 -0.541 1.00 0.00 C ATOM 673 NZ LYS A 45 -23.247 11.665 -0.361 1.00 0.00 N ATOM 0 H LYS A 45 -23.117 16.056 3.452 1.00 0.00 H new ATOM 0 HA LYS A 45 -21.180 14.018 3.503 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -22.858 12.655 2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -23.661 13.652 3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -24.704 15.015 1.888 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -23.457 14.740 0.688 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -24.946 12.268 1.507 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -25.935 13.467 0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -25.133 12.243 -1.150 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -23.951 13.536 -1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -22.812 11.456 -1.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -22.526 12.046 0.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -23.644 10.791 0.040 1.00 0.00 H new ATOM 687 N ASN A 46 -21.159 15.659 0.752 1.00 0.00 N ATOM 688 CA ASN A 46 -20.426 15.781 -0.543 1.00 0.00 C ATOM 689 C ASN A 46 -19.077 16.403 -0.201 1.00 0.00 C ATOM 690 O ASN A 46 -18.078 15.730 -0.340 1.00 0.00 O ATOM 691 CB ASN A 46 -21.219 16.682 -1.529 1.00 0.00 C ATOM 692 CG ASN A 46 -21.244 15.991 -2.906 1.00 0.00 C ATOM 693 OD1 ASN A 46 -20.305 16.049 -3.675 1.00 0.00 O ATOM 694 ND2 ASN A 46 -22.291 15.319 -3.281 1.00 0.00 N ATOM 0 H ASN A 46 -21.718 16.469 1.019 1.00 0.00 H new ATOM 0 HA ASN A 46 -20.302 14.814 -1.030 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -22.234 16.840 -1.165 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -20.751 17.664 -1.606 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -22.305 14.863 -4.193 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -23.099 15.247 -2.663 1.00 0.00 H new ATOM 701 N ASN A 47 -19.055 17.641 0.239 1.00 0.00 N ATOM 702 CA ASN A 47 -17.753 18.319 0.596 1.00 0.00 C ATOM 703 C ASN A 47 -16.742 17.348 1.213 1.00 0.00 C ATOM 704 O ASN A 47 -15.580 17.339 0.858 1.00 0.00 O ATOM 705 CB ASN A 47 -18.027 19.468 1.592 1.00 0.00 C ATOM 706 CG ASN A 47 -18.544 20.693 0.834 1.00 0.00 C ATOM 707 OD1 ASN A 47 -18.943 20.632 -0.311 1.00 0.00 O ATOM 708 ND2 ASN A 47 -18.565 21.847 1.423 1.00 0.00 N ATOM 0 H ASN A 47 -19.886 18.219 0.369 1.00 0.00 H new ATOM 0 HA ASN A 47 -17.321 18.705 -0.327 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -18.759 19.152 2.335 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -17.114 19.720 2.132 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -18.909 22.668 0.925 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -18.237 21.935 2.385 1.00 0.00 H new ATOM 715 N CYS A 48 -17.237 16.562 2.132 1.00 0.00 N ATOM 716 CA CYS A 48 -16.406 15.533 2.851 1.00 0.00 C ATOM 717 C CYS A 48 -15.526 14.747 1.851 1.00 0.00 C ATOM 718 O CYS A 48 -14.333 14.556 2.016 1.00 0.00 O ATOM 719 CB CYS A 48 -17.364 14.582 3.579 1.00 0.00 C ATOM 720 SG CYS A 48 -16.928 14.022 5.244 1.00 0.00 S ATOM 0 H CYS A 48 -18.213 16.587 2.428 1.00 0.00 H new ATOM 0 HA CYS A 48 -15.740 16.020 3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -18.336 15.072 3.638 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -17.491 13.698 2.955 1.00 0.00 H new ATOM 725 N LYS A 49 -16.206 14.317 0.818 1.00 0.00 N ATOM 726 CA LYS A 49 -15.567 13.530 -0.287 1.00 0.00 C ATOM 727 C LYS A 49 -14.294 14.194 -0.821 1.00 0.00 C ATOM 728 O LYS A 49 -13.458 13.529 -1.396 1.00 0.00 O ATOM 729 CB LYS A 49 -16.543 13.374 -1.471 1.00 0.00 C ATOM 730 CG LYS A 49 -17.749 12.484 -1.090 1.00 0.00 C ATOM 731 CD LYS A 49 -18.466 11.977 -2.368 1.00 0.00 C ATOM 732 CE LYS A 49 -17.541 11.022 -3.157 1.00 0.00 C ATOM 733 NZ LYS A 49 -18.323 10.270 -4.175 1.00 0.00 N ATOM 0 H LYS A 49 -17.204 14.482 0.690 1.00 0.00 H new ATOM 0 HA LYS A 49 -15.309 12.561 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -16.897 14.356 -1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.020 12.937 -2.322 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -17.411 11.637 -0.494 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.447 13.050 -0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -19.387 11.461 -2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -18.748 12.823 -2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.750 11.591 -3.644 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -17.057 10.325 -2.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.689 9.632 -4.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -19.063 9.712 -3.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -18.764 10.939 -4.838 1.00 0.00 H new ATOM 747 N GLY A 50 -14.183 15.478 -0.615 1.00 0.00 N ATOM 748 CA GLY A 50 -12.983 16.235 -1.095 1.00 0.00 C ATOM 749 C GLY A 50 -12.021 16.594 0.030 1.00 0.00 C ATOM 750 O GLY A 50 -11.250 17.526 -0.096 1.00 0.00 O ATOM 0 H GLY A 50 -14.879 16.044 -0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -12.457 15.638 -1.840 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -13.310 17.148 -1.592 1.00 0.00 H new