USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 368 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 6 CYS SG : rot -100:sc= 0.559 USER MOD Set 1.2: A 9 CYS SG : rot 124:sc= 0.441 USER MOD Set 1.3: A 43 CYS SG : rot 107:sc= 1.88 USER MOD Set 1.4: A 44 CYS SG : rot 8:sc= -1.75 USER MOD Single : A 8 SER OG : rot 55:sc= 0.526 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0182 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.2!) USER MOD Single : A 20 TYR OH : rot -169:sc= 0.465 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 137:sc= -1.67 USER MOD Single : A 47 MET CE :methyl -163:sc= -0.0295 (180deg=-0.67) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 -0.131 5.849 7.900 1.00 0.00 N ATOM 92 CA CYS A 6 0.726 6.177 6.768 1.00 0.00 C ATOM 93 C CYS A 6 0.505 5.210 5.620 1.00 0.00 C ATOM 94 O CYS A 6 0.993 4.083 5.641 1.00 0.00 O ATOM 95 CB CYS A 6 2.197 6.164 7.188 1.00 0.00 C ATOM 96 SG CYS A 6 2.973 7.796 7.203 1.00 0.00 S ATOM 0 HA CYS A 6 0.464 7.179 6.429 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.276 5.727 8.183 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.752 5.516 6.510 1.00 0.00 H new ATOM 0 HG CYS A 6 3.679 7.951 6.123 1.00 0.00 H new ATOM 101 N LEU A 7 -0.252 5.664 4.628 1.00 0.00 N ATOM 102 CA LEU A 7 -0.536 4.882 3.440 1.00 0.00 C ATOM 103 C LEU A 7 -0.478 5.792 2.222 1.00 0.00 C ATOM 104 O LEU A 7 -1.309 5.701 1.325 1.00 0.00 O ATOM 105 CB LEU A 7 -1.924 4.239 3.530 1.00 0.00 C ATOM 106 CG LEU A 7 -2.173 3.263 4.691 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.963 2.385 4.980 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.587 4.031 5.935 1.00 0.00 C ATOM 0 H LEU A 7 -0.685 6.587 4.629 1.00 0.00 H new ATOM 0 HA LEU A 7 0.207 4.089 3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.663 5.038 3.596 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.111 3.708 2.597 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.982 2.596 4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.190 1.714 5.808 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.719 1.799 4.094 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.113 3.013 5.245 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.762 3.332 6.753 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.795 4.726 6.214 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.502 4.587 5.732 1.00 0.00 H new ATOM 120 N SER A 8 0.477 6.714 2.237 1.00 0.00 N ATOM 121 CA SER A 8 0.641 7.672 1.151 1.00 0.00 C ATOM 122 C SER A 8 1.942 8.455 1.312 1.00 0.00 C ATOM 123 O SER A 8 2.873 8.300 0.523 1.00 0.00 O ATOM 124 CB SER A 8 -0.546 8.637 1.111 1.00 0.00 C ATOM 125 OG SER A 8 -1.626 8.089 0.375 1.00 0.00 O ATOM 0 H SER A 8 1.153 6.818 2.994 1.00 0.00 H new ATOM 0 HA SER A 8 0.682 7.119 0.213 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.871 8.861 2.127 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.237 9.580 0.661 1.00 0.00 H new ATOM 0 HG SER A 8 -1.864 7.214 0.746 1.00 0.00 H new ATOM 131 N CYS A 9 1.999 9.290 2.347 1.00 0.00 N ATOM 132 CA CYS A 9 3.187 10.091 2.623 1.00 0.00 C ATOM 133 C CYS A 9 3.354 11.205 1.594 1.00 0.00 C ATOM 134 O CYS A 9 4.464 11.678 1.352 1.00 0.00 O ATOM 135 CB CYS A 9 4.434 9.204 2.636 1.00 0.00 C ATOM 136 SG CYS A 9 5.268 9.126 4.239 1.00 0.00 S ATOM 0 H CYS A 9 1.235 9.429 3.008 1.00 0.00 H new ATOM 0 HA CYS A 9 3.061 10.548 3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.152 8.195 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.138 9.574 1.890 1.00 0.00 H new ATOM 0 HG CYS A 9 5.370 7.886 4.615 1.00 0.00 H new ATOM 141 N GLY A 10 2.244 11.627 0.997 1.00 0.00 N ATOM 142 CA GLY A 10 2.292 12.684 0.004 1.00 0.00 C ATOM 143 C GLY A 10 1.763 12.242 -1.343 1.00 0.00 C ATOM 144 O GLY A 10 1.378 13.069 -2.171 1.00 0.00 O ATOM 0 H GLY A 10 1.312 11.256 1.183 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.710 13.536 0.357 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.321 13.025 -0.108 1.00 0.00 H new ATOM 148 N LYS A 11 1.750 10.933 -1.569 1.00 0.00 N ATOM 149 CA LYS A 11 1.276 10.379 -2.829 1.00 0.00 C ATOM 150 C LYS A 11 0.031 9.525 -2.615 1.00 0.00 C ATOM 151 O LYS A 11 -0.225 9.049 -1.510 1.00 0.00 O ATOM 152 CB LYS A 11 2.379 9.543 -3.477 1.00 0.00 C ATOM 153 CG LYS A 11 3.105 10.263 -4.599 1.00 0.00 C ATOM 154 CD LYS A 11 3.831 11.485 -4.069 1.00 0.00 C ATOM 155 CE LYS A 11 3.649 12.685 -4.985 1.00 0.00 C ATOM 156 NZ LYS A 11 4.949 13.330 -5.323 1.00 0.00 N ATOM 0 H LYS A 11 2.063 10.236 -0.894 1.00 0.00 H new ATOM 0 HA LYS A 11 1.014 11.205 -3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.102 9.255 -2.713 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.944 8.623 -3.868 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.818 9.587 -5.071 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.392 10.562 -5.367 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.459 11.727 -3.073 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.893 11.262 -3.967 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.151 12.369 -5.902 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.997 13.414 -4.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.781 14.143 -5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.413 13.655 -4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.562 12.643 -5.806 1.00 0.00 H new ATOM 170 N PRO A 12 -0.766 9.322 -3.676 1.00 0.00 N ATOM 171 CA PRO A 12 -1.981 8.520 -3.606 1.00 0.00 C ATOM 172 C PRO A 12 -1.696 7.033 -3.783 1.00 0.00 C ATOM 173 O PRO A 12 -1.056 6.627 -4.752 1.00 0.00 O ATOM 174 CB PRO A 12 -2.806 9.055 -4.772 1.00 0.00 C ATOM 175 CG PRO A 12 -1.806 9.517 -5.781 1.00 0.00 C ATOM 176 CD PRO A 12 -0.536 9.848 -5.033 1.00 0.00 C ATOM 0 HA PRO A 12 -2.480 8.597 -2.640 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.453 8.281 -5.185 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.452 9.874 -4.454 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.623 8.741 -6.525 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.176 10.391 -6.317 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.333 9.382 -5.498 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.352 10.922 -5.017 1.00 0.00 H new ATOM 184 N VAL A 13 -2.163 6.228 -2.835 1.00 0.00 N ATOM 185 CA VAL A 13 -1.935 4.789 -2.884 1.00 0.00 C ATOM 186 C VAL A 13 -3.229 4.015 -3.179 1.00 0.00 C ATOM 187 O VAL A 13 -3.200 2.799 -3.365 1.00 0.00 O ATOM 188 CB VAL A 13 -1.286 4.281 -1.568 1.00 0.00 C ATOM 189 CG1 VAL A 13 -0.242 5.276 -1.076 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.319 4.033 -0.476 1.00 0.00 C ATOM 0 H VAL A 13 -2.699 6.545 -2.027 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.243 4.603 -3.705 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.807 3.328 -1.792 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.205 4.908 -0.153 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.533 5.394 -1.833 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.717 6.239 -0.890 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.818 3.679 0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.847 4.961 -0.257 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.032 3.281 -0.814 1.00 0.00 H new ATOM 200 N SER A 14 -4.357 4.722 -3.220 1.00 0.00 N ATOM 201 CA SER A 14 -5.648 4.088 -3.468 1.00 0.00 C ATOM 202 C SER A 14 -5.711 3.468 -4.861 1.00 0.00 C ATOM 203 O SER A 14 -5.755 2.246 -5.006 1.00 0.00 O ATOM 204 CB SER A 14 -6.776 5.109 -3.301 1.00 0.00 C ATOM 205 OG SER A 14 -6.499 6.006 -2.239 1.00 0.00 O ATOM 0 H SER A 14 -4.402 5.732 -3.085 1.00 0.00 H new ATOM 0 HA SER A 14 -5.770 3.288 -2.738 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.906 5.667 -4.228 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.715 4.590 -3.107 1.00 0.00 H new ATOM 0 HG SER A 14 -7.234 6.649 -2.154 1.00 0.00 H new ATOM 211 N ALA A 15 -5.742 4.317 -5.884 1.00 0.00 N ATOM 212 CA ALA A 15 -5.828 3.853 -7.264 1.00 0.00 C ATOM 213 C ALA A 15 -4.757 2.813 -7.573 1.00 0.00 C ATOM 214 O ALA A 15 -4.918 1.995 -8.479 1.00 0.00 O ATOM 215 CB ALA A 15 -5.708 5.029 -8.221 1.00 0.00 C ATOM 0 H ALA A 15 -5.709 5.331 -5.783 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.801 3.379 -7.396 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.774 4.670 -9.248 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.515 5.736 -8.031 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.749 5.524 -8.070 1.00 0.00 H new ATOM 221 N TYR A 16 -3.662 2.853 -6.823 1.00 0.00 N ATOM 222 CA TYR A 16 -2.555 1.936 -7.043 1.00 0.00 C ATOM 223 C TYR A 16 -2.749 0.629 -6.282 1.00 0.00 C ATOM 224 O TYR A 16 -2.267 -0.423 -6.705 1.00 0.00 O ATOM 225 CB TYR A 16 -1.246 2.602 -6.631 1.00 0.00 C ATOM 226 CG TYR A 16 -0.581 3.361 -7.756 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.014 2.685 -8.814 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.564 4.750 -7.770 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.621 3.372 -9.848 1.00 0.00 C ATOM 230 CE2 TYR A 16 0.041 5.444 -8.799 1.00 0.00 C ATOM 231 CZ TYR A 16 0.631 4.751 -9.836 1.00 0.00 C ATOM 232 OH TYR A 16 1.234 5.439 -10.864 1.00 0.00 O ATOM 0 H TYR A 16 -3.519 3.512 -6.057 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.520 1.694 -8.105 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.439 3.286 -5.805 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.560 1.840 -6.261 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.002 1.605 -8.829 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.031 5.296 -6.963 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.085 2.832 -10.660 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.052 6.524 -8.792 1.00 0.00 H new ATOM 0 HH TYR A 16 1.153 6.403 -10.705 1.00 0.00 H new ATOM 242 N PHE A 17 -3.471 0.690 -5.164 1.00 0.00 N ATOM 243 CA PHE A 17 -3.741 -0.503 -4.365 1.00 0.00 C ATOM 244 C PHE A 17 -4.241 -1.643 -5.245 1.00 0.00 C ATOM 245 O PHE A 17 -3.989 -2.815 -4.964 1.00 0.00 O ATOM 246 CB PHE A 17 -4.771 -0.198 -3.274 1.00 0.00 C ATOM 247 CG PHE A 17 -4.181 0.252 -1.959 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.847 0.627 -1.855 1.00 0.00 C ATOM 249 CD2 PHE A 17 -4.973 0.295 -0.823 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.321 1.038 -0.644 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.450 0.704 0.390 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.124 1.076 0.479 1.00 0.00 C ATOM 0 H PHE A 17 -3.878 1.549 -4.793 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.807 -0.810 -3.894 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.447 0.576 -3.637 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.372 -1.091 -3.101 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.214 0.597 -2.730 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.012 0.006 -0.886 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.283 1.329 -0.576 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.079 0.732 1.267 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.715 1.396 1.426 1.00 0.00 H new ATOM 262 N ASN A 18 -4.942 -1.291 -6.318 1.00 0.00 N ATOM 263 CA ASN A 18 -5.455 -2.285 -7.251 1.00 0.00 C ATOM 264 C ASN A 18 -4.304 -3.068 -7.873 1.00 0.00 C ATOM 265 O ASN A 18 -4.431 -4.259 -8.158 1.00 0.00 O ATOM 266 CB ASN A 18 -6.285 -1.610 -8.346 1.00 0.00 C ATOM 267 CG ASN A 18 -7.748 -1.488 -7.968 1.00 0.00 C ATOM 268 OD1 ASN A 18 -8.309 -2.368 -7.317 1.00 0.00 O ATOM 269 ND2 ASN A 18 -8.374 -0.390 -8.375 1.00 0.00 N ATOM 0 H ASN A 18 -5.167 -0.326 -6.562 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.096 -2.976 -6.704 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.880 -0.618 -8.546 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.197 -2.182 -9.270 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.359 -0.251 -8.150 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.870 0.315 -8.913 1.00 0.00 H new ATOM 276 N GLU A 19 -3.177 -2.390 -8.067 1.00 0.00 N ATOM 277 CA GLU A 19 -1.991 -3.025 -8.627 1.00 0.00 C ATOM 278 C GLU A 19 -1.453 -4.076 -7.664 1.00 0.00 C ATOM 279 O GLU A 19 -1.140 -5.198 -8.062 1.00 0.00 O ATOM 280 CB GLU A 19 -0.917 -1.974 -8.926 1.00 0.00 C ATOM 281 CG GLU A 19 -0.180 -2.214 -10.231 1.00 0.00 C ATOM 282 CD GLU A 19 -0.841 -1.524 -11.408 1.00 0.00 C ATOM 283 OE1 GLU A 19 -1.206 -0.338 -11.273 1.00 0.00 O ATOM 284 OE2 GLU A 19 -0.995 -2.172 -12.466 1.00 0.00 O ATOM 0 H GLU A 19 -3.061 -1.401 -7.844 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.264 -3.516 -9.561 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.383 -0.989 -8.957 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.196 -1.960 -8.108 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.846 -1.859 -10.135 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.130 -3.286 -10.424 1.00 0.00 H new ATOM 291 N TYR A 20 -1.381 -3.712 -6.388 1.00 0.00 N ATOM 292 CA TYR A 20 -0.936 -4.636 -5.351 1.00 0.00 C ATOM 293 C TYR A 20 -1.849 -5.855 -5.313 1.00 0.00 C ATOM 294 O TYR A 20 -1.386 -6.995 -5.290 1.00 0.00 O ATOM 295 CB TYR A 20 -0.936 -3.929 -3.992 1.00 0.00 C ATOM 296 CG TYR A 20 -0.794 -4.857 -2.805 1.00 0.00 C ATOM 297 CD1 TYR A 20 -1.894 -5.535 -2.294 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.437 -5.050 -2.193 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.771 -6.381 -1.208 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.569 -5.892 -1.104 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.537 -6.557 -0.618 1.00 0.00 C ATOM 302 OH TYR A 20 -0.409 -7.398 0.464 1.00 0.00 O ATOM 0 H TYR A 20 -1.625 -2.782 -6.047 1.00 0.00 H new ATOM 0 HA TYR A 20 0.078 -4.967 -5.576 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.121 -3.206 -3.972 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.864 -3.366 -3.889 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.862 -5.399 -2.753 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.306 -4.534 -2.574 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.636 -6.901 -0.824 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.533 -6.028 -0.637 1.00 0.00 H new ATOM 0 HH TYR A 20 0.475 -7.277 0.870 1.00 0.00 H new ATOM 312 N GLN A 21 -3.149 -5.598 -5.317 1.00 0.00 N ATOM 313 CA GLN A 21 -4.143 -6.664 -5.288 1.00 0.00 C ATOM 314 C GLN A 21 -4.012 -7.562 -6.514 1.00 0.00 C ATOM 315 O GLN A 21 -3.961 -8.786 -6.396 1.00 0.00 O ATOM 316 CB GLN A 21 -5.553 -6.073 -5.221 1.00 0.00 C ATOM 317 CG GLN A 21 -6.656 -7.109 -5.359 1.00 0.00 C ATOM 318 CD GLN A 21 -7.950 -6.675 -4.699 1.00 0.00 C ATOM 319 OE1 GLN A 21 -8.815 -6.075 -5.339 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.091 -6.973 -3.412 1.00 0.00 N ATOM 0 H GLN A 21 -3.542 -4.657 -5.340 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.968 -7.268 -4.398 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.674 -5.551 -4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.664 -5.330 -6.010 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.838 -7.301 -6.416 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.324 -8.048 -4.917 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.350 -7.471 -2.920 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -8.941 -6.704 -2.916 1.00 0.00 H new ATOM 329 N ARG A 22 -3.963 -6.947 -7.692 1.00 0.00 N ATOM 330 CA ARG A 22 -3.835 -7.693 -8.938 1.00 0.00 C ATOM 331 C ARG A 22 -2.636 -8.631 -8.885 1.00 0.00 C ATOM 332 O ARG A 22 -2.753 -9.823 -9.168 1.00 0.00 O ATOM 333 CB ARG A 22 -3.690 -6.734 -10.121 1.00 0.00 C ATOM 334 CG ARG A 22 -3.404 -7.435 -11.439 1.00 0.00 C ATOM 335 CD ARG A 22 -2.957 -6.453 -12.508 1.00 0.00 C ATOM 336 NE ARG A 22 -3.344 -6.887 -13.848 1.00 0.00 N ATOM 337 CZ ARG A 22 -4.581 -6.797 -14.324 1.00 0.00 C ATOM 338 NH1 ARG A 22 -5.549 -6.289 -13.571 1.00 0.00 N ATOM 339 NH2 ARG A 22 -4.853 -7.213 -15.553 1.00 0.00 N ATOM 0 H ARG A 22 -4.010 -5.935 -7.809 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.739 -8.288 -9.070 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.606 -6.151 -10.220 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.885 -6.030 -9.911 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.631 -8.189 -11.291 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.299 -7.958 -11.776 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.391 -5.474 -12.305 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.874 -6.337 -12.463 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.623 -7.282 -14.453 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.344 -5.967 -12.625 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.498 -6.221 -13.938 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.112 -7.603 -16.135 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.803 -7.143 -15.916 1.00 0.00 H new ATOM 353 N ARG A 23 -1.481 -8.084 -8.522 1.00 0.00 N ATOM 354 CA ARG A 23 -0.260 -8.872 -8.427 1.00 0.00 C ATOM 355 C ARG A 23 -0.388 -9.941 -7.348 1.00 0.00 C ATOM 356 O ARG A 23 -0.328 -11.136 -7.634 1.00 0.00 O ATOM 357 CB ARG A 23 0.932 -7.963 -8.125 1.00 0.00 C ATOM 358 CG ARG A 23 1.798 -7.675 -9.339 1.00 0.00 C ATOM 359 CD ARG A 23 1.153 -6.644 -10.249 1.00 0.00 C ATOM 360 NE ARG A 23 2.137 -5.959 -11.082 1.00 0.00 N ATOM 361 CZ ARG A 23 1.814 -5.118 -12.059 1.00 0.00 C ATOM 362 NH1 ARG A 23 0.540 -4.862 -12.323 1.00 0.00 N ATOM 363 NH2 ARG A 23 2.765 -4.534 -12.773 1.00 0.00 N ATOM 0 H ARG A 23 -1.366 -7.098 -8.289 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.097 -9.367 -9.384 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.566 -7.020 -7.718 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.546 -8.427 -7.353 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.774 -7.315 -9.014 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.967 -8.598 -9.894 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.416 -7.133 -10.886 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.617 -5.912 -9.645 1.00 0.00 H new ATOM 0 HE ARG A 23 3.126 -6.135 -10.905 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.194 -5.311 -11.776 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.294 -4.216 -13.073 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.746 -4.730 -12.573 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.516 -3.889 -13.523 1.00 0.00 H new ATOM 377 N VAL A 24 -0.570 -9.501 -6.108 1.00 0.00 N ATOM 378 CA VAL A 24 -0.713 -10.419 -4.984 1.00 0.00 C ATOM 379 C VAL A 24 -1.759 -11.489 -5.283 1.00 0.00 C ATOM 380 O VAL A 24 -1.637 -12.631 -4.841 1.00 0.00 O ATOM 381 CB VAL A 24 -1.107 -9.675 -3.695 1.00 0.00 C ATOM 382 CG1 VAL A 24 -1.236 -10.647 -2.534 1.00 0.00 C ATOM 383 CG2 VAL A 24 -0.094 -8.585 -3.377 1.00 0.00 C ATOM 0 H VAL A 24 -0.622 -8.514 -5.856 1.00 0.00 H new ATOM 0 HA VAL A 24 0.257 -10.893 -4.835 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.077 -9.204 -3.852 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.515 -10.102 -1.632 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.003 -11.387 -2.763 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.283 -11.150 -2.373 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.389 -8.070 -2.463 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.891 -9.032 -3.240 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.057 -7.871 -4.200 1.00 0.00 H new ATOM 393 N ALA A 25 -2.786 -11.109 -6.037 1.00 0.00 N ATOM 394 CA ALA A 25 -3.850 -12.037 -6.399 1.00 0.00 C ATOM 395 C ALA A 25 -3.285 -13.259 -7.116 1.00 0.00 C ATOM 396 O ALA A 25 -3.491 -14.394 -6.686 1.00 0.00 O ATOM 397 CB ALA A 25 -4.884 -11.340 -7.270 1.00 0.00 C ATOM 0 H ALA A 25 -2.903 -10.166 -6.408 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.335 -12.376 -5.483 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.673 -12.045 -7.533 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.314 -10.501 -6.723 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.407 -10.974 -8.179 1.00 0.00 H new ATOM 403 N ASP A 26 -2.566 -13.015 -8.206 1.00 0.00 N ATOM 404 CA ASP A 26 -1.961 -14.093 -8.979 1.00 0.00 C ATOM 405 C ASP A 26 -0.837 -14.757 -8.191 1.00 0.00 C ATOM 406 O ASP A 26 -0.612 -15.961 -8.307 1.00 0.00 O ATOM 407 CB ASP A 26 -1.422 -13.553 -10.304 1.00 0.00 C ATOM 408 CG ASP A 26 -1.253 -14.641 -11.346 1.00 0.00 C ATOM 409 OD1 ASP A 26 -0.599 -15.660 -11.039 1.00 0.00 O ATOM 410 OD2 ASP A 26 -1.776 -14.475 -12.468 1.00 0.00 O ATOM 0 H ASP A 26 -2.388 -12.081 -8.574 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.728 -14.840 -9.184 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.101 -12.791 -10.686 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.462 -13.067 -10.131 1.00 0.00 H new ATOM 415 N GLY A 27 -0.136 -13.962 -7.389 1.00 0.00 N ATOM 416 CA GLY A 27 0.954 -14.488 -6.588 1.00 0.00 C ATOM 417 C GLY A 27 2.276 -13.807 -6.884 1.00 0.00 C ATOM 418 O GLY A 27 3.335 -14.426 -6.781 1.00 0.00 O ATOM 0 H GLY A 27 -0.304 -12.962 -7.279 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.715 -14.366 -5.531 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.052 -15.558 -6.772 1.00 0.00 H new ATOM 422 N GLU A 28 2.216 -12.529 -7.244 1.00 0.00 N ATOM 423 CA GLU A 28 3.418 -11.767 -7.555 1.00 0.00 C ATOM 424 C GLU A 28 3.979 -11.099 -6.304 1.00 0.00 C ATOM 425 O GLU A 28 3.277 -10.933 -5.309 1.00 0.00 O ATOM 426 CB GLU A 28 3.112 -10.709 -8.615 1.00 0.00 C ATOM 427 CG GLU A 28 2.264 -11.231 -9.762 1.00 0.00 C ATOM 428 CD GLU A 28 2.628 -10.601 -11.092 1.00 0.00 C ATOM 429 OE1 GLU A 28 3.645 -9.878 -11.147 1.00 0.00 O ATOM 430 OE2 GLU A 28 1.899 -10.833 -12.079 1.00 0.00 O ATOM 0 H GLU A 28 1.348 -12.000 -7.327 1.00 0.00 H new ATOM 0 HA GLU A 28 4.167 -12.458 -7.942 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.597 -9.872 -8.144 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.050 -10.323 -9.013 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.381 -12.312 -9.833 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.213 -11.038 -9.549 1.00 0.00 H new ATOM 437 N ASP A 29 5.250 -10.717 -6.365 1.00 0.00 N ATOM 438 CA ASP A 29 5.903 -10.059 -5.240 1.00 0.00 C ATOM 439 C ASP A 29 5.373 -8.636 -5.069 1.00 0.00 C ATOM 440 O ASP A 29 5.585 -7.784 -5.933 1.00 0.00 O ATOM 441 CB ASP A 29 7.418 -10.027 -5.455 1.00 0.00 C ATOM 442 CG ASP A 29 8.174 -10.724 -4.340 1.00 0.00 C ATOM 443 OD1 ASP A 29 8.160 -11.972 -4.303 1.00 0.00 O ATOM 444 OD2 ASP A 29 8.781 -10.021 -3.506 1.00 0.00 O ATOM 0 H ASP A 29 5.848 -10.852 -7.181 1.00 0.00 H new ATOM 0 HA ASP A 29 5.682 -10.625 -4.335 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.658 -10.503 -6.406 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.751 -8.991 -5.524 1.00 0.00 H new ATOM 449 N PRO A 30 4.662 -8.355 -3.962 1.00 0.00 N ATOM 450 CA PRO A 30 4.110 -7.023 -3.704 1.00 0.00 C ATOM 451 C PRO A 30 5.192 -5.954 -3.684 1.00 0.00 C ATOM 452 O PRO A 30 4.998 -4.851 -4.192 1.00 0.00 O ATOM 453 CB PRO A 30 3.457 -7.148 -2.326 1.00 0.00 C ATOM 454 CG PRO A 30 3.252 -8.611 -2.122 1.00 0.00 C ATOM 455 CD PRO A 30 4.357 -9.299 -2.873 1.00 0.00 C ATOM 0 HA PRO A 30 3.411 -6.718 -4.483 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.095 -6.728 -1.548 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.511 -6.609 -2.288 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.285 -8.864 -1.062 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.276 -8.923 -2.494 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.225 -9.476 -2.239 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.040 -10.268 -3.257 1.00 0.00 H new ATOM 463 N LYS A 31 6.344 -6.292 -3.109 1.00 0.00 N ATOM 464 CA LYS A 31 7.466 -5.366 -3.050 1.00 0.00 C ATOM 465 C LYS A 31 7.718 -4.757 -4.425 1.00 0.00 C ATOM 466 O LYS A 31 7.960 -3.556 -4.553 1.00 0.00 O ATOM 467 CB LYS A 31 8.711 -6.094 -2.548 1.00 0.00 C ATOM 468 CG LYS A 31 9.101 -5.726 -1.125 1.00 0.00 C ATOM 469 CD LYS A 31 9.499 -6.956 -0.325 1.00 0.00 C ATOM 470 CE LYS A 31 9.973 -6.587 1.070 1.00 0.00 C ATOM 471 NZ LYS A 31 9.305 -7.408 2.117 1.00 0.00 N ATOM 0 H LYS A 31 6.522 -7.199 -2.679 1.00 0.00 H new ATOM 0 HA LYS A 31 7.229 -4.559 -2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.539 -7.169 -2.602 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.545 -5.871 -3.213 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.930 -5.018 -1.144 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.266 -5.225 -0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.649 -7.635 -0.253 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.291 -7.491 -0.849 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.052 -6.724 1.135 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.774 -5.531 1.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.655 -7.126 3.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.277 -7.258 2.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.516 -8.414 1.957 1.00 0.00 H new ATOM 485 N ASP A 32 7.598 -5.589 -5.456 1.00 0.00 N ATOM 486 CA ASP A 32 7.733 -5.122 -6.826 1.00 0.00 C ATOM 487 C ASP A 32 6.580 -4.187 -7.155 1.00 0.00 C ATOM 488 O ASP A 32 6.764 -3.147 -7.786 1.00 0.00 O ATOM 489 CB ASP A 32 7.746 -6.303 -7.799 1.00 0.00 C ATOM 490 CG ASP A 32 8.894 -6.228 -8.787 1.00 0.00 C ATOM 491 OD1 ASP A 32 9.030 -5.185 -9.461 1.00 0.00 O ATOM 492 OD2 ASP A 32 9.657 -7.212 -8.888 1.00 0.00 O ATOM 0 H ASP A 32 7.408 -6.587 -5.366 1.00 0.00 H new ATOM 0 HA ASP A 32 8.677 -4.586 -6.927 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.816 -7.233 -7.235 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.803 -6.331 -8.344 1.00 0.00 H new ATOM 497 N VAL A 33 5.390 -4.550 -6.681 1.00 0.00 N ATOM 498 CA VAL A 33 4.213 -3.721 -6.878 1.00 0.00 C ATOM 499 C VAL A 33 4.445 -2.341 -6.285 1.00 0.00 C ATOM 500 O VAL A 33 4.146 -1.333 -6.913 1.00 0.00 O ATOM 501 CB VAL A 33 2.956 -4.337 -6.239 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.745 -3.446 -6.484 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.717 -5.742 -6.774 1.00 0.00 C ATOM 0 H VAL A 33 5.220 -5.410 -6.160 1.00 0.00 H new ATOM 0 HA VAL A 33 4.046 -3.649 -7.953 1.00 0.00 H new ATOM 0 HB VAL A 33 3.113 -4.409 -5.163 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.864 -3.895 -6.026 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.921 -2.464 -6.045 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.582 -3.340 -7.557 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.824 -6.161 -6.310 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.580 -5.701 -7.855 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.576 -6.371 -6.541 1.00 0.00 H new ATOM 513 N LEU A 34 5.014 -2.303 -5.080 1.00 0.00 N ATOM 514 CA LEU A 34 5.316 -1.038 -4.416 1.00 0.00 C ATOM 515 C LEU A 34 6.046 -0.102 -5.367 1.00 0.00 C ATOM 516 O LEU A 34 5.724 1.083 -5.460 1.00 0.00 O ATOM 517 CB LEU A 34 6.162 -1.275 -3.165 1.00 0.00 C ATOM 518 CG LEU A 34 5.379 -1.674 -1.910 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.755 -0.447 -1.263 1.00 0.00 C ATOM 520 CD2 LEU A 34 4.308 -2.700 -2.241 1.00 0.00 C ATOM 0 H LEU A 34 5.274 -3.132 -4.546 1.00 0.00 H new ATOM 0 HA LEU A 34 4.375 -0.576 -4.118 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.891 -2.056 -3.382 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.724 -0.366 -2.949 1.00 0.00 H new ATOM 0 HG LEU A 34 6.076 -2.126 -1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.202 -0.747 -0.373 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.540 0.256 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.075 0.030 -1.969 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.767 -2.967 -1.333 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.613 -2.279 -2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.775 -3.591 -2.660 1.00 0.00 H new ATOM 532 N ASP A 35 7.008 -0.651 -6.097 1.00 0.00 N ATOM 533 CA ASP A 35 7.748 0.128 -7.074 1.00 0.00 C ATOM 534 C ASP A 35 6.789 0.714 -8.104 1.00 0.00 C ATOM 535 O ASP A 35 6.992 1.820 -8.605 1.00 0.00 O ATOM 536 CB ASP A 35 8.798 -0.742 -7.767 1.00 0.00 C ATOM 537 CG ASP A 35 10.008 0.055 -8.210 1.00 0.00 C ATOM 538 OD1 ASP A 35 9.892 0.815 -9.195 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.074 -0.079 -7.572 1.00 0.00 O ATOM 0 H ASP A 35 7.291 -1.629 -6.030 1.00 0.00 H new ATOM 0 HA ASP A 35 8.259 0.942 -6.559 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.116 -1.533 -7.088 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.349 -1.227 -8.634 1.00 0.00 H new ATOM 544 N ASP A 36 5.726 -0.033 -8.394 1.00 0.00 N ATOM 545 CA ASP A 36 4.709 0.407 -9.344 1.00 0.00 C ATOM 546 C ASP A 36 3.690 1.316 -8.660 1.00 0.00 C ATOM 547 O ASP A 36 3.305 2.353 -9.200 1.00 0.00 O ATOM 548 CB ASP A 36 4.002 -0.801 -9.960 1.00 0.00 C ATOM 549 CG ASP A 36 4.431 -1.059 -11.390 1.00 0.00 C ATOM 550 OD1 ASP A 36 5.632 -1.323 -11.612 1.00 0.00 O ATOM 551 OD2 ASP A 36 3.567 -0.998 -12.290 1.00 0.00 O ATOM 0 H ASP A 36 5.547 -0.949 -7.983 1.00 0.00 H new ATOM 0 HA ASP A 36 5.201 0.972 -10.136 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.209 -1.685 -9.357 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.924 -0.641 -9.931 1.00 0.00 H new ATOM 556 N LEU A 37 3.270 0.924 -7.456 1.00 0.00 N ATOM 557 CA LEU A 37 2.313 1.702 -6.671 1.00 0.00 C ATOM 558 C LEU A 37 2.685 3.180 -6.687 1.00 0.00 C ATOM 559 O LEU A 37 1.826 4.051 -6.813 1.00 0.00 O ATOM 560 CB LEU A 37 2.285 1.197 -5.227 1.00 0.00 C ATOM 561 CG LEU A 37 1.356 0.007 -4.963 1.00 0.00 C ATOM 562 CD1 LEU A 37 2.015 -0.990 -4.022 1.00 0.00 C ATOM 563 CD2 LEU A 37 0.031 0.481 -4.384 1.00 0.00 C ATOM 0 H LEU A 37 3.581 0.065 -7.001 1.00 0.00 H new ATOM 0 HA LEU A 37 1.325 1.581 -7.116 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.298 0.916 -4.939 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.986 2.020 -4.578 1.00 0.00 H new ATOM 0 HG LEU A 37 1.162 -0.490 -5.913 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.339 -1.827 -3.847 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.939 -1.357 -4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.240 -0.502 -3.074 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.615 -0.378 -4.203 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.211 1.004 -3.445 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.453 1.157 -5.089 1.00 0.00 H new ATOM 575 N GLY A 38 3.978 3.447 -6.569 1.00 0.00 N ATOM 576 CA GLY A 38 4.464 4.810 -6.595 1.00 0.00 C ATOM 577 C GLY A 38 4.458 5.465 -5.229 1.00 0.00 C ATOM 578 O GLY A 38 3.994 6.595 -5.077 1.00 0.00 O ATOM 0 H GLY A 38 4.703 2.738 -6.455 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.479 4.821 -6.993 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.848 5.397 -7.276 1.00 0.00 H new ATOM 582 N LEU A 39 4.991 4.763 -4.236 1.00 0.00 N ATOM 583 CA LEU A 39 5.054 5.292 -2.879 1.00 0.00 C ATOM 584 C LEU A 39 6.479 5.215 -2.335 1.00 0.00 C ATOM 585 O LEU A 39 7.023 4.128 -2.145 1.00 0.00 O ATOM 586 CB LEU A 39 4.102 4.531 -1.947 1.00 0.00 C ATOM 587 CG LEU A 39 3.122 3.573 -2.617 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.799 2.255 -2.936 1.00 0.00 C ATOM 589 CD2 LEU A 39 1.922 3.342 -1.719 1.00 0.00 C ATOM 0 H LEU A 39 5.385 3.828 -4.344 1.00 0.00 H new ATOM 0 HA LEU A 39 4.745 6.336 -2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.701 3.964 -1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.530 5.260 -1.373 1.00 0.00 H new ATOM 0 HG LEU A 39 2.783 4.021 -3.551 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.084 1.585 -3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.638 2.430 -3.610 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.163 1.800 -2.015 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.229 2.657 -2.207 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.252 2.912 -0.774 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.421 4.291 -1.530 1.00 0.00 H new ATOM 601 N LYS A 40 7.077 6.376 -2.085 1.00 0.00 N ATOM 602 CA LYS A 40 8.437 6.438 -1.557 1.00 0.00 C ATOM 603 C LYS A 40 8.488 5.899 -0.131 1.00 0.00 C ATOM 604 O LYS A 40 7.510 5.342 0.364 1.00 0.00 O ATOM 605 CB LYS A 40 8.951 7.879 -1.589 1.00 0.00 C ATOM 606 CG LYS A 40 10.191 8.063 -2.449 1.00 0.00 C ATOM 607 CD LYS A 40 9.877 7.885 -3.926 1.00 0.00 C ATOM 608 CE LYS A 40 10.960 8.493 -4.802 1.00 0.00 C ATOM 609 NZ LYS A 40 10.908 7.968 -6.195 1.00 0.00 N ATOM 0 H LYS A 40 6.642 7.286 -2.239 1.00 0.00 H new ATOM 0 HA LYS A 40 9.076 5.817 -2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.160 8.530 -1.962 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.174 8.199 -0.571 1.00 0.00 H new ATOM 0 HG2 LYS A 40 10.607 9.057 -2.282 1.00 0.00 H new ATOM 0 HG3 LYS A 40 10.953 7.344 -2.149 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.777 6.823 -4.153 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.918 8.351 -4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.848 9.577 -4.818 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.938 8.280 -4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.663 8.407 -6.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.041 6.937 -6.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.984 8.193 -6.617 1.00 0.00 H new ATOM 623 N ARG A 41 9.635 6.065 0.525 1.00 0.00 N ATOM 624 CA ARG A 41 9.811 5.598 1.899 1.00 0.00 C ATOM 625 C ARG A 41 9.314 4.166 2.063 1.00 0.00 C ATOM 626 O ARG A 41 8.915 3.518 1.095 1.00 0.00 O ATOM 627 CB ARG A 41 9.058 6.508 2.875 1.00 0.00 C ATOM 628 CG ARG A 41 9.509 7.959 2.826 1.00 0.00 C ATOM 629 CD ARG A 41 11.020 8.076 2.943 1.00 0.00 C ATOM 630 NE ARG A 41 11.418 9.149 3.850 1.00 0.00 N ATOM 631 CZ ARG A 41 12.675 9.546 4.014 1.00 0.00 C ATOM 632 NH1 ARG A 41 13.651 8.960 3.335 1.00 0.00 N ATOM 633 NH2 ARG A 41 12.956 10.530 4.859 1.00 0.00 N ATOM 0 H ARG A 41 10.457 6.520 0.127 1.00 0.00 H new ATOM 0 HA ARG A 41 10.878 5.627 2.121 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.992 6.460 2.654 1.00 0.00 H new ATOM 0 HB3 ARG A 41 9.191 6.129 3.888 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.179 8.412 1.891 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.036 8.516 3.635 1.00 0.00 H new ATOM 0 HD2 ARG A 41 11.430 7.131 3.298 1.00 0.00 H new ATOM 0 HD3 ARG A 41 11.447 8.258 1.957 1.00 0.00 H new ATOM 0 HE ARG A 41 10.690 9.620 4.388 1.00 0.00 H new ATOM 0 HH11 ARG A 41 13.437 8.203 2.685 1.00 0.00 H new ATOM 0 HH12 ARG A 41 14.616 9.266 3.462 1.00 0.00 H new ATOM 0 HH21 ARG A 41 12.207 10.982 5.383 1.00 0.00 H new ATOM 0 HH22 ARG A 41 13.921 10.834 4.984 1.00 0.00 H new ATOM 647 N TYR A 42 9.324 3.687 3.301 1.00 0.00 N ATOM 648 CA TYR A 42 8.833 2.353 3.607 1.00 0.00 C ATOM 649 C TYR A 42 8.088 2.333 4.936 1.00 0.00 C ATOM 650 O TYR A 42 7.828 1.268 5.493 1.00 0.00 O ATOM 651 CB TYR A 42 9.985 1.346 3.639 1.00 0.00 C ATOM 652 CG TYR A 42 9.607 -0.016 3.102 1.00 0.00 C ATOM 653 CD1 TYR A 42 8.914 -0.929 3.889 1.00 0.00 C ATOM 654 CD2 TYR A 42 9.935 -0.385 1.804 1.00 0.00 C ATOM 655 CE1 TYR A 42 8.564 -2.172 3.398 1.00 0.00 C ATOM 656 CE2 TYR A 42 9.588 -1.627 1.305 1.00 0.00 C ATOM 657 CZ TYR A 42 8.902 -2.517 2.106 1.00 0.00 C ATOM 658 OH TYR A 42 8.552 -3.758 1.618 1.00 0.00 O ATOM 0 H TYR A 42 9.668 4.205 4.109 1.00 0.00 H new ATOM 0 HA TYR A 42 8.137 2.068 2.818 1.00 0.00 H new ATOM 0 HB2 TYR A 42 10.818 1.740 3.057 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.336 1.239 4.665 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.645 -0.662 4.900 1.00 0.00 H new ATOM 0 HD2 TYR A 42 10.470 0.310 1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.028 -2.871 4.023 1.00 0.00 H new ATOM 0 HE2 TYR A 42 9.852 -1.899 0.294 1.00 0.00 H new ATOM 0 HH TYR A 42 8.209 -3.666 0.705 1.00 0.00 H new ATOM 668 N CYS A 43 7.737 3.512 5.443 1.00 0.00 N ATOM 669 CA CYS A 43 6.987 3.599 6.684 1.00 0.00 C ATOM 670 C CYS A 43 5.553 3.144 6.444 1.00 0.00 C ATOM 671 O CYS A 43 4.922 2.551 7.320 1.00 0.00 O ATOM 672 CB CYS A 43 7.032 5.023 7.239 1.00 0.00 C ATOM 673 SG CYS A 43 6.074 6.229 6.297 1.00 0.00 S ATOM 0 H CYS A 43 7.959 4.411 5.015 1.00 0.00 H new ATOM 0 HA CYS A 43 7.440 2.943 7.427 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.666 5.010 8.266 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.071 5.352 7.275 1.00 0.00 H new ATOM 0 HG CYS A 43 5.008 6.554 6.966 1.00 0.00 H new ATOM 678 N CYS A 44 5.065 3.376 5.227 1.00 0.00 N ATOM 679 CA CYS A 44 3.739 2.914 4.832 1.00 0.00 C ATOM 680 C CYS A 44 3.819 1.499 4.279 1.00 0.00 C ATOM 681 O CYS A 44 3.062 0.617 4.681 1.00 0.00 O ATOM 682 CB CYS A 44 3.129 3.824 3.763 1.00 0.00 C ATOM 683 SG CYS A 44 3.563 5.570 3.920 1.00 0.00 S ATOM 0 H CYS A 44 5.569 3.881 4.498 1.00 0.00 H new ATOM 0 HA CYS A 44 3.107 2.935 5.720 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.446 3.472 2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.044 3.729 3.800 1.00 0.00 H new ATOM 0 HG CYS A 44 4.462 5.712 4.849 1.00 0.00 H new ATOM 688 N ARG A 45 4.744 1.295 3.340 1.00 0.00 N ATOM 689 CA ARG A 45 4.893 0.002 2.676 1.00 0.00 C ATOM 690 C ARG A 45 4.864 -1.142 3.681 1.00 0.00 C ATOM 691 O ARG A 45 4.039 -2.044 3.579 1.00 0.00 O ATOM 692 CB ARG A 45 6.196 -0.067 1.876 1.00 0.00 C ATOM 693 CG ARG A 45 6.446 1.042 0.839 1.00 0.00 C ATOM 694 CD ARG A 45 5.310 2.054 0.650 1.00 0.00 C ATOM 695 NE ARG A 45 5.697 3.387 1.118 1.00 0.00 N ATOM 696 CZ ARG A 45 4.883 4.440 1.125 1.00 0.00 C ATOM 697 NH1 ARG A 45 3.624 4.310 0.732 1.00 0.00 N ATOM 698 NH2 ARG A 45 5.318 5.614 1.558 1.00 0.00 N ATOM 0 H ARG A 45 5.400 2.009 3.023 1.00 0.00 H new ATOM 0 HA ARG A 45 4.050 -0.100 1.993 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.026 -0.062 2.582 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.224 -1.026 1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.346 1.585 1.127 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.652 0.573 -0.123 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.036 2.102 -0.404 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.427 1.718 1.194 1.00 0.00 H new ATOM 0 HE ARG A 45 6.649 3.516 1.460 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.277 3.402 0.423 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.002 5.118 0.738 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.279 5.712 1.887 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.692 6.420 1.562 1.00 0.00 H new ATOM 712 N ARG A 46 5.775 -1.104 4.652 1.00 0.00 N ATOM 713 CA ARG A 46 5.851 -2.145 5.675 1.00 0.00 C ATOM 714 C ARG A 46 4.462 -2.502 6.196 1.00 0.00 C ATOM 715 O ARG A 46 4.189 -3.654 6.534 1.00 0.00 O ATOM 716 CB ARG A 46 6.742 -1.683 6.828 1.00 0.00 C ATOM 717 CG ARG A 46 6.310 -0.361 7.440 1.00 0.00 C ATOM 718 CD ARG A 46 5.956 -0.520 8.909 1.00 0.00 C ATOM 719 NE ARG A 46 5.265 0.653 9.437 1.00 0.00 N ATOM 720 CZ ARG A 46 4.793 0.732 10.677 1.00 0.00 C ATOM 721 NH1 ARG A 46 4.936 -0.290 11.509 1.00 0.00 N ATOM 722 NH2 ARG A 46 4.176 1.832 11.085 1.00 0.00 N ATOM 0 H ARG A 46 6.470 -0.364 4.752 1.00 0.00 H new ATOM 0 HA ARG A 46 6.285 -3.037 5.223 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.744 -2.449 7.603 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.767 -1.590 6.469 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.112 0.370 7.334 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.449 0.029 6.897 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.325 -1.400 9.036 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.866 -0.694 9.484 1.00 0.00 H new ATOM 0 HE ARG A 46 5.138 1.456 8.821 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.409 -1.139 11.198 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.573 -0.228 12.460 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.063 2.620 10.447 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.814 1.891 12.037 1.00 0.00 H new ATOM 736 N MET A 47 3.585 -1.506 6.239 1.00 0.00 N ATOM 737 CA MET A 47 2.213 -1.713 6.680 1.00 0.00 C ATOM 738 C MET A 47 1.337 -2.136 5.506 1.00 0.00 C ATOM 739 O MET A 47 0.378 -2.890 5.672 1.00 0.00 O ATOM 740 CB MET A 47 1.658 -0.436 7.309 1.00 0.00 C ATOM 741 CG MET A 47 2.404 0.003 8.559 1.00 0.00 C ATOM 742 SD MET A 47 1.424 1.091 9.611 1.00 0.00 S ATOM 743 CE MET A 47 0.617 2.115 8.382 1.00 0.00 C ATOM 0 H MET A 47 3.801 -0.545 5.973 1.00 0.00 H new ATOM 0 HA MET A 47 2.208 -2.506 7.428 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.696 0.367 6.573 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.608 -0.591 7.558 1.00 0.00 H new ATOM 0 HG2 MET A 47 2.698 -0.878 9.129 1.00 0.00 H new ATOM 0 HG3 MET A 47 3.321 0.515 8.268 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.223 3.013 8.858 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.337 2.397 7.614 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.201 1.558 7.925 1.00 0.00 H new ATOM 753 N LEU A 48 1.679 -1.643 4.319 1.00 0.00 N ATOM 754 CA LEU A 48 0.928 -1.960 3.112 1.00 0.00 C ATOM 755 C LEU A 48 1.305 -3.331 2.563 1.00 0.00 C ATOM 756 O LEU A 48 0.480 -4.242 2.525 1.00 0.00 O ATOM 757 CB LEU A 48 1.171 -0.901 2.033 1.00 0.00 C ATOM 758 CG LEU A 48 0.929 0.539 2.473 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.722 1.504 1.604 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.553 0.870 2.424 1.00 0.00 C ATOM 0 H LEU A 48 2.473 -1.021 4.169 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.128 -1.971 3.383 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.200 -0.990 1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.526 -1.118 1.182 1.00 0.00 H new ATOM 0 HG LEU A 48 1.270 0.645 3.503 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.536 2.526 1.933 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.786 1.282 1.691 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.413 1.396 0.564 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.706 1.901 2.741 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.920 0.745 1.405 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.097 0.201 3.090 1.00 0.00 H new ATOM 772 N ILE A 49 2.556 -3.466 2.115 1.00 0.00 N ATOM 773 CA ILE A 49 3.029 -4.722 1.523 1.00 0.00 C ATOM 774 C ILE A 49 2.529 -5.941 2.296 1.00 0.00 C ATOM 775 O ILE A 49 2.293 -7.001 1.715 1.00 0.00 O ATOM 776 CB ILE A 49 4.567 -4.788 1.448 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.199 -4.301 2.751 1.00 0.00 C ATOM 778 CG2 ILE A 49 5.079 -3.974 0.272 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.242 -5.246 3.303 1.00 0.00 C ATOM 0 H ILE A 49 3.257 -2.726 2.150 1.00 0.00 H new ATOM 0 HA ILE A 49 2.620 -4.740 0.513 1.00 0.00 H new ATOM 0 HB ILE A 49 4.854 -5.829 1.300 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.656 -3.326 2.582 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.416 -4.161 3.496 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.167 -4.032 0.235 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.663 -4.371 -0.654 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.775 -2.934 0.390 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.649 -4.838 4.228 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.785 -6.215 3.504 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.045 -5.367 2.576 1.00 0.00 H new ATOM 791 N SER A 50 2.372 -5.783 3.603 1.00 0.00 N ATOM 792 CA SER A 50 1.925 -6.880 4.454 1.00 0.00 C ATOM 793 C SER A 50 0.409 -7.057 4.398 1.00 0.00 C ATOM 794 O SER A 50 -0.094 -7.971 3.744 1.00 0.00 O ATOM 795 CB SER A 50 2.364 -6.637 5.900 1.00 0.00 C ATOM 796 OG SER A 50 3.493 -7.427 6.231 1.00 0.00 O ATOM 0 H SER A 50 2.547 -4.908 4.098 1.00 0.00 H new ATOM 0 HA SER A 50 2.385 -7.795 4.080 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.601 -5.582 6.039 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.542 -6.870 6.577 1.00 0.00 H new ATOM 0 HG SER A 50 3.754 -7.252 7.159 1.00 0.00 H new ATOM 802 N HIS A 51 -0.313 -6.193 5.107 1.00 0.00 N ATOM 803 CA HIS A 51 -1.769 -6.286 5.173 1.00 0.00 C ATOM 804 C HIS A 51 -2.444 -5.527 4.031 1.00 0.00 C ATOM 805 O HIS A 51 -2.993 -6.134 3.111 1.00 0.00 O ATOM 806 CB HIS A 51 -2.268 -5.753 6.517 1.00 0.00 C ATOM 807 CG HIS A 51 -3.746 -5.896 6.708 1.00 0.00 C ATOM 808 ND1 HIS A 51 -4.409 -7.043 6.341 1.00 0.00 N ATOM 809 CD2 HIS A 51 -4.637 -5.016 7.228 1.00 0.00 C ATOM 810 CE1 HIS A 51 -5.680 -6.839 6.641 1.00 0.00 C ATOM 811 NE2 HIS A 51 -5.863 -5.625 7.180 1.00 0.00 N ATOM 0 H HIS A 51 0.085 -5.422 5.643 1.00 0.00 H new ATOM 0 HA HIS A 51 -2.034 -7.338 5.073 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.754 -6.280 7.321 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -1.999 -4.700 6.603 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.422 -4.028 7.606 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -6.469 -7.557 6.474 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -6.749 -5.229 7.495 1.00 0.00 H new ATOM 819 N VAL A 52 -2.453 -4.200 4.130 1.00 0.00 N ATOM 820 CA VAL A 52 -3.094 -3.349 3.130 1.00 0.00 C ATOM 821 C VAL A 52 -4.471 -3.886 2.742 1.00 0.00 C ATOM 822 O VAL A 52 -4.936 -3.682 1.621 1.00 0.00 O ATOM 823 CB VAL A 52 -2.224 -3.208 1.867 1.00 0.00 C ATOM 824 CG1 VAL A 52 -2.139 -4.531 1.125 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.765 -2.105 0.970 1.00 0.00 C ATOM 0 H VAL A 52 -2.020 -3.687 4.898 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.214 -2.366 3.585 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.214 -2.931 2.168 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.520 -4.410 0.236 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.696 -5.285 1.776 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.139 -4.848 0.830 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.139 -2.018 0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.786 -2.346 0.672 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.759 -1.159 1.512 1.00 0.00 H new