USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 444 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 Single : A 1 ILE N :NH3+ 169:sc= -0.123 (180deg=-0.375) USER MOD Single : A 4 HIS : no HE2:sc= -2.69 X(o=-2.7,f=-2.8!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0783 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0126 USER MOD Single : A 21 ASN : amide:sc= -1.76 K(o=-1.8,f=-6.8!) USER MOD Single : A 24 TYR OH : rot -96:sc= 0.52 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.853 (180deg=-0.865) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 7:sc= 1.11 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 58:sc= 1.22 USER MOD Single : A 62 THR OG1 : rot -65:sc= 0.867 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 ASN : amide:sc= -2.64! K(o=-2.6!,f=-1.3) USER MOD Single : A 68 HIS : no HD1:sc= -0.254 X(o=-0.25,f=-0.42) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 196 THR OG1 : rot -20:sc= 0.644 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.910 16.336 -5.096 1.00 0.00 N ATOM 2 CA ILE A 1 -3.018 16.293 -6.087 1.00 0.00 C ATOM 3 C ILE A 1 -4.261 15.627 -5.494 1.00 0.00 C ATOM 4 O ILE A 1 -5.316 16.251 -5.394 1.00 0.00 O ATOM 5 CB ILE A 1 -2.592 15.552 -7.382 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.810 15.232 -8.257 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.827 14.277 -7.056 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.671 16.437 -8.565 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.029 16.618 -5.572 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.137 17.025 -4.351 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.788 15.395 -4.671 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.260 17.325 -6.343 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.931 16.216 -7.940 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.468 14.792 -9.194 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -4.419 14.480 -7.755 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.541 13.778 -7.982 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.932 14.525 -6.486 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.460 13.614 -6.467 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -5.513 16.133 -9.188 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.044 16.865 -7.635 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.078 17.182 -9.095 1.00 0.00 H new ATOM 22 N VAL A 2 -4.127 14.363 -5.100 1.00 0.00 N ATOM 23 CA VAL A 2 -5.238 13.620 -4.517 1.00 0.00 C ATOM 24 C VAL A 2 -4.832 12.178 -4.222 1.00 0.00 C ATOM 25 O VAL A 2 -4.022 11.595 -4.941 1.00 0.00 O ATOM 26 CB VAL A 2 -6.470 13.619 -5.447 1.00 0.00 C ATOM 27 CG1 VAL A 2 -6.199 12.812 -6.708 1.00 0.00 C ATOM 28 CG2 VAL A 2 -7.689 13.081 -4.715 1.00 0.00 C ATOM 0 H VAL A 2 -3.259 13.833 -5.174 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.502 14.121 -3.586 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.673 14.648 -5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.082 12.827 -7.346 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.356 13.248 -7.245 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.964 11.783 -6.438 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.548 13.087 -5.386 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.494 12.061 -4.385 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.900 13.709 -3.849 1.00 0.00 H new ATOM 38 N CYS A 3 -5.395 11.608 -3.161 1.00 0.00 N ATOM 39 CA CYS A 3 -5.082 10.238 -2.780 1.00 0.00 C ATOM 40 C CYS A 3 -6.222 9.611 -1.984 1.00 0.00 C ATOM 41 O CYS A 3 -6.724 10.204 -1.029 1.00 0.00 O ATOM 42 CB CYS A 3 -3.794 10.204 -1.958 1.00 0.00 C ATOM 43 SG CYS A 3 -2.746 8.749 -2.279 1.00 0.00 S ATOM 0 H CYS A 3 -6.068 12.073 -2.552 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.945 9.658 -3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.219 11.106 -2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.051 10.227 -0.899 1.00 0.00 H new ATOM 48 N HIS A 4 -6.621 8.405 -2.382 1.00 0.00 N ATOM 49 CA HIS A 4 -7.698 7.690 -1.704 1.00 0.00 C ATOM 50 C HIS A 4 -7.484 7.687 -0.192 1.00 0.00 C ATOM 51 O HIS A 4 -6.434 8.104 0.297 1.00 0.00 O ATOM 52 CB HIS A 4 -7.785 6.252 -2.222 1.00 0.00 C ATOM 53 CG HIS A 4 -7.879 6.155 -3.713 1.00 0.00 C ATOM 54 ND1 HIS A 4 -9.079 6.074 -4.384 1.00 0.00 N ATOM 55 CD2 HIS A 4 -6.914 6.120 -4.666 1.00 0.00 C ATOM 56 CE1 HIS A 4 -8.852 5.992 -5.684 1.00 0.00 C ATOM 57 NE2 HIS A 4 -7.548 6.019 -5.881 1.00 0.00 N ATOM 0 H HIS A 4 -6.214 7.903 -3.171 1.00 0.00 H new ATOM 0 HA HIS A 4 -8.635 8.205 -1.918 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.907 5.700 -1.885 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.655 5.768 -1.779 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -10.000 6.077 -3.946 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.848 6.163 -4.501 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -9.606 5.916 -6.454 1.00 0.00 H new ATOM 66 N THR A 5 -8.485 7.214 0.540 1.00 0.00 N ATOM 67 CA THR A 5 -8.409 7.158 1.995 1.00 0.00 C ATOM 68 C THR A 5 -7.510 6.007 2.444 1.00 0.00 C ATOM 69 O THR A 5 -6.790 5.423 1.634 1.00 0.00 O ATOM 70 CB THR A 5 -9.811 6.999 2.592 1.00 0.00 C ATOM 71 OG1 THR A 5 -10.657 6.281 1.707 1.00 0.00 O ATOM 72 CG2 THR A 5 -10.480 8.322 2.904 1.00 0.00 C ATOM 0 H THR A 5 -9.360 6.863 0.150 1.00 0.00 H new ATOM 0 HA THR A 5 -7.977 8.092 2.354 1.00 0.00 H new ATOM 0 HB THR A 5 -9.669 6.454 3.525 1.00 0.00 H new ATOM 0 HG1 THR A 5 -11.547 6.189 2.108 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.469 8.139 3.324 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.876 8.874 3.624 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.576 8.906 1.989 1.00 0.00 H new ATOM 80 N THR A 6 -7.557 5.682 3.736 1.00 0.00 N ATOM 81 CA THR A 6 -6.748 4.596 4.291 1.00 0.00 C ATOM 82 C THR A 6 -6.816 3.346 3.413 1.00 0.00 C ATOM 83 O THR A 6 -5.902 2.522 3.425 1.00 0.00 O ATOM 84 CB THR A 6 -7.215 4.260 5.709 1.00 0.00 C ATOM 85 OG1 THR A 6 -6.433 3.217 6.262 1.00 0.00 O ATOM 86 CG2 THR A 6 -8.667 3.832 5.777 1.00 0.00 C ATOM 0 H THR A 6 -8.148 6.156 4.419 1.00 0.00 H new ATOM 0 HA THR A 6 -5.712 4.935 4.322 1.00 0.00 H new ATOM 0 HB THR A 6 -7.099 5.183 6.276 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.747 3.019 7.169 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.932 3.609 6.810 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.301 4.637 5.405 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.813 2.942 5.164 1.00 0.00 H new ATOM 94 N ALA A 7 -7.904 3.216 2.653 1.00 0.00 N ATOM 95 CA ALA A 7 -8.102 2.075 1.759 1.00 0.00 C ATOM 96 C ALA A 7 -8.675 0.874 2.503 1.00 0.00 C ATOM 97 O ALA A 7 -7.953 -0.067 2.835 1.00 0.00 O ATOM 98 CB ALA A 7 -6.801 1.695 1.060 1.00 0.00 C ATOM 0 H ALA A 7 -8.667 3.893 2.639 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.825 2.379 1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.977 0.844 0.402 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.443 2.541 0.473 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.052 1.428 1.805 1.00 0.00 H new ATOM 104 N THR A 8 -9.981 0.907 2.749 1.00 0.00 N ATOM 105 CA THR A 8 -10.656 -0.184 3.437 1.00 0.00 C ATOM 106 C THR A 8 -11.096 -1.245 2.436 1.00 0.00 C ATOM 107 O THR A 8 -10.931 -2.442 2.668 1.00 0.00 O ATOM 108 CB THR A 8 -11.866 0.341 4.215 1.00 0.00 C ATOM 109 OG1 THR A 8 -11.768 1.741 4.414 1.00 0.00 O ATOM 110 CG2 THR A 8 -12.027 -0.303 5.573 1.00 0.00 C ATOM 0 H THR A 8 -10.592 1.679 2.481 1.00 0.00 H new ATOM 0 HA THR A 8 -9.957 -0.633 4.143 1.00 0.00 H new ATOM 0 HB THR A 8 -12.733 0.089 3.604 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.551 2.056 4.911 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.902 0.113 6.072 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.155 -1.379 5.453 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.140 -0.109 6.175 1.00 0.00 H new ATOM 223 N PRO A 17 -4.738 16.599 1.316 1.00 0.00 N ATOM 224 CA PRO A 17 -4.336 18.002 1.454 1.00 0.00 C ATOM 225 C PRO A 17 -2.992 18.160 2.167 1.00 0.00 C ATOM 226 O PRO A 17 -2.119 18.890 1.699 1.00 0.00 O ATOM 227 CB PRO A 17 -5.462 18.635 2.280 1.00 0.00 C ATOM 228 CG PRO A 17 -6.616 17.697 2.162 1.00 0.00 C ATOM 229 CD PRO A 17 -6.030 16.326 1.967 1.00 0.00 C ATOM 0 HA PRO A 17 -4.197 18.473 0.481 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.163 18.761 3.321 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.719 19.624 1.901 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.237 17.730 3.057 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.254 17.970 1.321 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.900 15.805 2.916 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.670 15.700 1.345 1.00 0.00 H new ATOM 237 N PRO A 18 -2.801 17.476 3.312 1.00 0.00 N ATOM 238 CA PRO A 18 -1.550 17.554 4.075 1.00 0.00 C ATOM 239 C PRO A 18 -0.335 17.167 3.238 1.00 0.00 C ATOM 240 O PRO A 18 -0.468 16.745 2.089 1.00 0.00 O ATOM 241 CB PRO A 18 -1.751 16.547 5.212 1.00 0.00 C ATOM 242 CG PRO A 18 -3.226 16.399 5.338 1.00 0.00 C ATOM 243 CD PRO A 18 -3.778 16.577 3.953 1.00 0.00 C ATOM 0 HA PRO A 18 -1.353 18.569 4.419 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.277 15.593 4.983 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -1.310 16.907 6.141 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.487 15.420 5.740 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.636 17.143 6.020 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.856 15.626 3.426 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.776 17.015 3.971 1.00 0.00 H new ATOM 251 N GLY A 19 0.850 17.308 3.825 1.00 0.00 N ATOM 252 CA GLY A 19 2.074 16.965 3.124 1.00 0.00 C ATOM 253 C GLY A 19 2.218 17.693 1.801 1.00 0.00 C ATOM 254 O GLY A 19 1.492 18.648 1.527 1.00 0.00 O ATOM 0 H GLY A 19 0.984 17.654 4.775 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.929 17.201 3.758 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.096 15.890 2.946 1.00 0.00 H new ATOM 258 N GLU A 20 3.159 17.236 0.981 1.00 0.00 N ATOM 259 CA GLU A 20 3.400 17.844 -0.324 1.00 0.00 C ATOM 260 C GLU A 20 4.141 16.881 -1.250 1.00 0.00 C ATOM 261 O GLU A 20 4.792 17.305 -2.205 1.00 0.00 O ATOM 262 CB GLU A 20 4.201 19.139 -0.167 1.00 0.00 C ATOM 263 CG GLU A 20 3.776 20.239 -1.127 1.00 0.00 C ATOM 264 CD GLU A 20 4.015 21.628 -0.566 1.00 0.00 C ATOM 265 OE1 GLU A 20 4.846 21.759 0.358 1.00 0.00 O ATOM 266 OE2 GLU A 20 3.372 22.582 -1.051 1.00 0.00 O ATOM 0 H GLU A 20 3.768 16.446 1.197 1.00 0.00 H new ATOM 0 HA GLU A 20 2.433 18.074 -0.772 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.095 19.500 0.856 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.258 18.923 -0.320 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.323 20.130 -2.063 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.718 20.123 -1.361 1.00 0.00 H new ATOM 273 N ASN A 21 4.033 15.587 -0.966 1.00 0.00 N ATOM 274 CA ASN A 21 4.685 14.565 -1.777 1.00 0.00 C ATOM 275 C ASN A 21 3.756 13.378 -2.027 1.00 0.00 C ATOM 276 O ASN A 21 4.182 12.351 -2.552 1.00 0.00 O ATOM 277 CB ASN A 21 5.975 14.084 -1.107 1.00 0.00 C ATOM 278 CG ASN A 21 7.128 15.045 -1.322 1.00 0.00 C ATOM 279 OD1 ASN A 21 7.069 16.205 -0.914 1.00 0.00 O ATOM 280 ND2 ASN A 21 8.186 14.565 -1.967 1.00 0.00 N ATOM 0 H ASN A 21 3.499 15.221 -0.178 1.00 0.00 H new ATOM 0 HA ASN A 21 4.931 15.017 -2.738 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.802 13.961 -0.038 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.243 13.104 -1.502 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.992 15.165 -2.142 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.192 13.597 -2.288 1.00 0.00 H new ATOM 287 N LEU A 22 2.480 13.532 -1.671 1.00 0.00 N ATOM 288 CA LEU A 22 1.480 12.483 -1.878 1.00 0.00 C ATOM 289 C LEU A 22 1.684 11.280 -0.960 1.00 0.00 C ATOM 290 O LEU A 22 2.517 11.300 -0.054 1.00 0.00 O ATOM 291 CB LEU A 22 1.510 12.016 -3.327 1.00 0.00 C ATOM 292 CG LEU A 22 0.247 12.321 -4.138 1.00 0.00 C ATOM 293 CD1 LEU A 22 0.577 13.204 -5.334 1.00 0.00 C ATOM 294 CD2 LEU A 22 -0.422 11.032 -4.595 1.00 0.00 C ATOM 0 H LEU A 22 2.113 14.378 -1.235 1.00 0.00 H new ATOM 0 HA LEU A 22 0.512 12.921 -1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.362 12.480 -3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.680 10.939 -3.341 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.449 12.860 -3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.333 13.409 -5.897 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.007 14.143 -4.985 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.294 12.693 -5.977 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.317 11.270 -5.169 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.269 10.465 -5.219 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.697 10.437 -3.725 1.00 0.00 H new ATOM 306 N CYS A 23 0.899 10.233 -1.224 1.00 0.00 N ATOM 307 CA CYS A 23 0.943 8.994 -0.453 1.00 0.00 C ATOM 308 C CYS A 23 2.318 8.339 -0.503 1.00 0.00 C ATOM 309 O CYS A 23 3.214 8.797 -1.208 1.00 0.00 O ATOM 310 CB CYS A 23 -0.106 8.013 -0.983 1.00 0.00 C ATOM 311 SG CYS A 23 -1.814 8.424 -0.504 1.00 0.00 S ATOM 0 H CYS A 23 0.215 10.223 -1.980 1.00 0.00 H new ATOM 0 HA CYS A 23 0.729 9.248 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.042 7.982 -2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.131 7.013 -0.621 1.00 0.00 H new ATOM 316 N TYR A 24 2.461 7.251 0.252 1.00 0.00 N ATOM 317 CA TYR A 24 3.711 6.501 0.307 1.00 0.00 C ATOM 318 C TYR A 24 3.495 5.073 -0.173 1.00 0.00 C ATOM 319 O TYR A 24 4.188 4.591 -1.068 1.00 0.00 O ATOM 320 CB TYR A 24 4.250 6.466 1.740 1.00 0.00 C ATOM 321 CG TYR A 24 5.122 7.644 2.120 1.00 0.00 C ATOM 322 CD1 TYR A 24 5.215 8.768 1.309 1.00 0.00 C ATOM 323 CD2 TYR A 24 5.853 7.625 3.300 1.00 0.00 C ATOM 324 CE1 TYR A 24 6.010 9.840 1.665 1.00 0.00 C ATOM 325 CE2 TYR A 24 6.651 8.692 3.663 1.00 0.00 C ATOM 326 CZ TYR A 24 6.727 9.797 2.842 1.00 0.00 C ATOM 327 OH TYR A 24 7.522 10.862 3.204 1.00 0.00 O ATOM 0 H TYR A 24 1.719 6.868 0.838 1.00 0.00 H new ATOM 0 HA TYR A 24 4.431 6.999 -0.342 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.407 6.419 2.429 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.824 5.549 1.875 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.657 8.804 0.385 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.797 6.761 3.945 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.070 10.708 1.025 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.213 8.661 4.585 1.00 0.00 H new ATOM 0 HH TYR A 24 8.446 10.689 2.928 1.00 0.00 H new ATOM 337 N ARG A 25 2.532 4.402 0.455 1.00 0.00 N ATOM 338 CA ARG A 25 2.203 3.016 0.138 1.00 0.00 C ATOM 339 C ARG A 25 3.226 2.078 0.776 1.00 0.00 C ATOM 340 O ARG A 25 4.237 2.530 1.309 1.00 0.00 O ATOM 341 CB ARG A 25 2.104 2.800 -1.386 1.00 0.00 C ATOM 342 CG ARG A 25 3.368 2.261 -2.048 1.00 0.00 C ATOM 343 CD ARG A 25 3.182 0.831 -2.531 1.00 0.00 C ATOM 344 NE ARG A 25 2.356 0.763 -3.735 1.00 0.00 N ATOM 345 CZ ARG A 25 2.744 1.211 -4.927 1.00 0.00 C ATOM 346 NH1 ARG A 25 3.943 1.758 -5.081 1.00 0.00 N ATOM 347 NH2 ARG A 25 1.930 1.112 -5.969 1.00 0.00 N ATOM 0 H ARG A 25 1.959 4.804 1.197 1.00 0.00 H new ATOM 0 HA ARG A 25 1.223 2.785 0.555 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.285 2.109 -1.587 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.843 3.749 -1.855 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.638 2.898 -2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.196 2.302 -1.340 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.157 0.387 -2.734 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.721 0.239 -1.741 1.00 0.00 H new ATOM 0 HE ARG A 25 1.428 0.348 -3.657 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.574 1.837 -4.283 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.234 2.099 -5.997 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.007 0.693 -5.857 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.227 1.455 -6.883 1.00 0.00 H new ATOM 361 N LYS A 26 2.953 0.780 0.729 1.00 0.00 N ATOM 362 CA LYS A 26 3.850 -0.215 1.314 1.00 0.00 C ATOM 363 C LYS A 26 3.268 -1.610 1.160 1.00 0.00 C ATOM 364 O LYS A 26 2.761 -2.187 2.122 1.00 0.00 O ATOM 365 CB LYS A 26 4.056 0.064 2.801 1.00 0.00 C ATOM 366 CG LYS A 26 5.357 -0.498 3.355 1.00 0.00 C ATOM 367 CD LYS A 26 5.109 -1.703 4.251 1.00 0.00 C ATOM 368 CE LYS A 26 6.409 -2.399 4.625 1.00 0.00 C ATOM 369 NZ LYS A 26 6.552 -2.553 6.100 1.00 0.00 N ATOM 0 H LYS A 26 2.118 0.389 0.292 1.00 0.00 H new ATOM 0 HA LYS A 26 4.804 -0.154 0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.037 1.141 2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.221 -0.359 3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.010 -0.785 2.531 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.877 0.276 3.920 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.593 -1.384 5.156 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.452 -2.407 3.741 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.444 -3.381 4.152 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.252 -1.827 4.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.450 -3.032 6.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.544 -1.615 6.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.762 -3.120 6.468 1.00 0.00 H new ATOM 383 N MET A 27 3.325 -2.151 -0.044 1.00 0.00 N ATOM 384 CA MET A 27 2.781 -3.475 -0.282 1.00 0.00 C ATOM 385 C MET A 27 3.768 -4.559 0.136 1.00 0.00 C ATOM 386 O MET A 27 4.841 -4.267 0.666 1.00 0.00 O ATOM 387 CB MET A 27 2.406 -3.644 -1.757 1.00 0.00 C ATOM 388 CG MET A 27 1.364 -2.647 -2.238 1.00 0.00 C ATOM 389 SD MET A 27 1.507 -2.291 -3.999 1.00 0.00 S ATOM 390 CE MET A 27 0.463 -3.571 -4.692 1.00 0.00 C ATOM 0 H MET A 27 3.737 -1.701 -0.862 1.00 0.00 H new ATOM 0 HA MET A 27 1.882 -3.580 0.325 1.00 0.00 H new ATOM 0 HB2 MET A 27 3.304 -3.540 -2.366 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.029 -4.655 -1.914 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.368 -3.039 -2.030 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.466 -1.720 -1.674 1.00 0.00 H new ATOM 0 HE1 MET A 27 0.653 -3.656 -5.762 1.00 0.00 H new ATOM 0 HE2 MET A 27 0.683 -4.522 -4.207 1.00 0.00 H new ATOM 0 HE3 MET A 27 -0.584 -3.315 -4.529 1.00 0.00 H new ATOM 400 N TRP A 28 3.399 -5.811 -0.109 1.00 0.00 N ATOM 401 CA TRP A 28 4.248 -6.945 0.237 1.00 0.00 C ATOM 402 C TRP A 28 4.332 -7.924 -0.928 1.00 0.00 C ATOM 403 O TRP A 28 3.554 -8.875 -1.008 1.00 0.00 O ATOM 404 CB TRP A 28 3.696 -7.659 1.468 1.00 0.00 C ATOM 405 CG TRP A 28 4.722 -8.411 2.270 1.00 0.00 C ATOM 406 CD1 TRP A 28 4.511 -9.026 3.472 1.00 0.00 C ATOM 407 CD2 TRP A 28 6.107 -8.637 1.946 1.00 0.00 C ATOM 408 NE1 TRP A 28 5.668 -9.616 3.915 1.00 0.00 N ATOM 409 CE2 TRP A 28 6.661 -9.392 3.000 1.00 0.00 C ATOM 410 CE3 TRP A 28 6.936 -8.279 0.875 1.00 0.00 C ATOM 411 CZ2 TRP A 28 7.995 -9.793 3.012 1.00 0.00 C ATOM 412 CZ3 TRP A 28 8.259 -8.678 0.891 1.00 0.00 C ATOM 413 CH2 TRP A 28 8.777 -9.428 1.953 1.00 0.00 C ATOM 0 H TRP A 28 2.514 -6.067 -0.547 1.00 0.00 H new ATOM 0 HA TRP A 28 5.248 -6.571 0.457 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.217 -6.923 2.114 1.00 0.00 H new ATOM 0 HB3 TRP A 28 2.921 -8.356 1.150 1.00 0.00 H new ATOM 0 HD1 TRP A 28 3.568 -9.045 3.998 1.00 0.00 H new ATOM 0 HE1 TRP A 28 5.771 -10.137 4.786 1.00 0.00 H new ATOM 0 HE3 TRP A 28 6.547 -7.700 0.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.397 -10.372 3.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 8.905 -8.406 0.069 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.815 -9.724 1.935 1.00 0.00 H new ATOM 424 N CYS A 29 5.272 -7.683 -1.830 1.00 0.00 N ATOM 425 CA CYS A 29 5.450 -8.541 -2.991 1.00 0.00 C ATOM 426 C CYS A 29 6.920 -8.583 -3.408 1.00 0.00 C ATOM 427 O CYS A 29 7.290 -8.094 -4.475 1.00 0.00 O ATOM 428 CB CYS A 29 4.578 -8.034 -4.140 1.00 0.00 C ATOM 429 SG CYS A 29 3.697 -9.346 -5.045 1.00 0.00 S ATOM 0 H CYS A 29 5.923 -6.900 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 29 5.145 -9.555 -2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.848 -7.329 -3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.205 -7.483 -4.841 1.00 0.00 H new ATOM 434 N ASP A 30 7.754 -9.160 -2.546 1.00 0.00 N ATOM 435 CA ASP A 30 9.190 -9.260 -2.801 1.00 0.00 C ATOM 436 C ASP A 30 9.483 -9.875 -4.168 1.00 0.00 C ATOM 437 O ASP A 30 9.617 -11.091 -4.293 1.00 0.00 O ATOM 438 CB ASP A 30 9.865 -10.090 -1.707 1.00 0.00 C ATOM 439 CG ASP A 30 11.180 -9.489 -1.253 1.00 0.00 C ATOM 440 OD1 ASP A 30 11.311 -8.248 -1.296 1.00 0.00 O ATOM 441 OD2 ASP A 30 12.078 -10.259 -0.853 1.00 0.00 O ATOM 0 H ASP A 30 7.458 -9.568 -1.659 1.00 0.00 H new ATOM 0 HA ASP A 30 9.593 -8.247 -2.795 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.193 -10.175 -0.853 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.039 -11.100 -2.077 1.00 0.00 H new ATOM 446 N ALA A 31 9.594 -9.017 -5.184 1.00 0.00 N ATOM 447 CA ALA A 31 9.885 -9.450 -6.553 1.00 0.00 C ATOM 448 C ALA A 31 9.159 -10.748 -6.916 1.00 0.00 C ATOM 449 O ALA A 31 8.031 -10.717 -7.409 1.00 0.00 O ATOM 450 CB ALA A 31 11.389 -9.599 -6.748 1.00 0.00 C ATOM 0 H ALA A 31 9.485 -8.008 -5.083 1.00 0.00 H new ATOM 0 HA ALA A 31 9.513 -8.679 -7.228 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.593 -9.921 -7.769 1.00 0.00 H new ATOM 0 HB2 ALA A 31 11.876 -8.641 -6.565 1.00 0.00 H new ATOM 0 HB3 ALA A 31 11.775 -10.341 -6.049 1.00 0.00 H new ATOM 456 N PHE A 32 9.809 -11.885 -6.671 1.00 0.00 N ATOM 457 CA PHE A 32 9.220 -13.184 -6.974 1.00 0.00 C ATOM 458 C PHE A 32 7.974 -13.424 -6.126 1.00 0.00 C ATOM 459 O PHE A 32 8.020 -14.127 -5.118 1.00 0.00 O ATOM 460 CB PHE A 32 10.244 -14.298 -6.737 1.00 0.00 C ATOM 461 CG PHE A 32 10.393 -15.232 -7.904 1.00 0.00 C ATOM 462 CD1 PHE A 32 9.446 -16.214 -8.147 1.00 0.00 C ATOM 463 CD2 PHE A 32 11.479 -15.128 -8.758 1.00 0.00 C ATOM 464 CE1 PHE A 32 9.580 -17.076 -9.219 1.00 0.00 C ATOM 465 CE2 PHE A 32 11.618 -15.986 -9.832 1.00 0.00 C ATOM 466 CZ PHE A 32 10.668 -16.961 -10.063 1.00 0.00 C ATOM 0 H PHE A 32 10.743 -11.931 -6.264 1.00 0.00 H new ATOM 0 HA PHE A 32 8.927 -13.191 -8.024 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.212 -13.850 -6.515 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.949 -14.871 -5.858 1.00 0.00 H new ATOM 0 HD1 PHE A 32 8.593 -16.307 -7.491 1.00 0.00 H new ATOM 0 HD2 PHE A 32 12.225 -14.368 -8.582 1.00 0.00 H new ATOM 0 HE1 PHE A 32 8.836 -17.838 -9.397 1.00 0.00 H new ATOM 0 HE2 PHE A 32 12.469 -15.894 -10.490 1.00 0.00 H new ATOM 0 HZ PHE A 32 10.775 -17.633 -10.902 1.00 0.00 H new ATOM 476 N CYS A 33 6.861 -12.831 -6.542 1.00 0.00 N ATOM 477 CA CYS A 33 5.602 -12.975 -5.823 1.00 0.00 C ATOM 478 C CYS A 33 5.041 -14.383 -5.985 1.00 0.00 C ATOM 479 O CYS A 33 5.081 -15.186 -5.053 1.00 0.00 O ATOM 480 CB CYS A 33 4.588 -11.945 -6.321 1.00 0.00 C ATOM 481 SG CYS A 33 5.146 -10.218 -6.165 1.00 0.00 S ATOM 0 H CYS A 33 6.805 -12.245 -7.375 1.00 0.00 H new ATOM 0 HA CYS A 33 5.793 -12.802 -4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.362 -12.150 -7.368 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.659 -12.067 -5.765 1.00 0.00 H new ATOM 486 N SER A 34 4.520 -14.677 -7.173 1.00 0.00 N ATOM 487 CA SER A 34 3.949 -15.989 -7.460 1.00 0.00 C ATOM 488 C SER A 34 2.657 -16.204 -6.677 1.00 0.00 C ATOM 489 O SER A 34 1.580 -16.325 -7.260 1.00 0.00 O ATOM 490 CB SER A 34 4.952 -17.097 -7.129 1.00 0.00 C ATOM 491 OG SER A 34 6.227 -16.812 -7.677 1.00 0.00 O ATOM 0 H SER A 34 4.482 -14.022 -7.954 1.00 0.00 H new ATOM 0 HA SER A 34 3.719 -16.028 -8.525 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.034 -17.206 -6.048 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.590 -18.048 -7.519 1.00 0.00 H new ATOM 0 HG SER A 34 6.849 -17.534 -7.450 1.00 0.00 H new ATOM 497 N SER A 35 2.771 -16.250 -5.353 1.00 0.00 N ATOM 498 CA SER A 35 1.611 -16.450 -4.494 1.00 0.00 C ATOM 499 C SER A 35 1.665 -15.526 -3.278 1.00 0.00 C ATOM 500 O SER A 35 1.570 -15.979 -2.137 1.00 0.00 O ATOM 501 CB SER A 35 1.533 -17.910 -4.041 1.00 0.00 C ATOM 502 OG SER A 35 1.173 -18.758 -5.117 1.00 0.00 O ATOM 0 H SER A 35 3.655 -16.151 -4.853 1.00 0.00 H new ATOM 0 HA SER A 35 0.717 -16.207 -5.069 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.496 -18.220 -3.635 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.803 -18.006 -3.238 1.00 0.00 H new ATOM 0 HG SER A 35 1.131 -19.685 -4.803 1.00 0.00 H new ATOM 508 N ARG A 36 1.814 -14.229 -3.530 1.00 0.00 N ATOM 509 CA ARG A 36 1.877 -13.243 -2.456 1.00 0.00 C ATOM 510 C ARG A 36 0.528 -12.540 -2.285 1.00 0.00 C ATOM 511 O ARG A 36 -0.519 -13.135 -2.540 1.00 0.00 O ATOM 512 CB ARG A 36 2.988 -12.227 -2.738 1.00 0.00 C ATOM 513 CG ARG A 36 3.738 -11.786 -1.490 1.00 0.00 C ATOM 514 CD ARG A 36 4.509 -12.937 -0.862 1.00 0.00 C ATOM 515 NE ARG A 36 4.640 -12.779 0.584 1.00 0.00 N ATOM 516 CZ ARG A 36 4.880 -13.785 1.424 1.00 0.00 C ATOM 517 NH1 ARG A 36 5.019 -15.023 0.967 1.00 0.00 N ATOM 518 NH2 ARG A 36 4.983 -13.550 2.725 1.00 0.00 N ATOM 0 H ARG A 36 1.893 -13.836 -4.468 1.00 0.00 H new ATOM 0 HA ARG A 36 2.107 -13.759 -1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.696 -12.661 -3.443 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.554 -11.351 -3.220 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.428 -10.982 -1.745 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.032 -11.382 -0.765 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.001 -13.876 -1.080 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.500 -12.999 -1.312 1.00 0.00 H new ATOM 0 HE ARG A 36 4.542 -11.842 0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.942 -15.209 -0.033 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.203 -15.788 1.616 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.878 -12.600 3.082 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.167 -14.319 3.369 1.00 0.00 H new ATOM 532 N GLY A 37 0.550 -11.281 -1.846 1.00 0.00 N ATOM 533 CA GLY A 37 -0.692 -10.550 -1.652 1.00 0.00 C ATOM 534 C GLY A 37 -0.493 -9.048 -1.628 1.00 0.00 C ATOM 535 O GLY A 37 0.523 -8.559 -1.130 1.00 0.00 O ATOM 0 H GLY A 37 1.398 -10.759 -1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.388 -10.807 -2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.151 -10.866 -0.715 1.00 0.00 H new ATOM 539 N LYS A 38 -1.459 -8.314 -2.171 1.00 0.00 N ATOM 540 CA LYS A 38 -1.380 -6.859 -2.213 1.00 0.00 C ATOM 541 C LYS A 38 -1.611 -6.251 -0.836 1.00 0.00 C ATOM 542 O LYS A 38 -2.744 -6.162 -0.361 1.00 0.00 O ATOM 543 CB LYS A 38 -2.386 -6.306 -3.225 1.00 0.00 C ATOM 544 CG LYS A 38 -1.895 -6.351 -4.666 1.00 0.00 C ATOM 545 CD LYS A 38 -1.293 -7.704 -5.021 1.00 0.00 C ATOM 546 CE LYS A 38 -2.367 -8.749 -5.278 1.00 0.00 C ATOM 547 NZ LYS A 38 -1.960 -9.718 -6.333 1.00 0.00 N ATOM 0 H LYS A 38 -2.305 -8.703 -2.588 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.374 -6.582 -2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -3.313 -6.874 -3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.621 -5.274 -2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.725 -6.136 -5.339 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.149 -5.571 -4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.666 -7.602 -5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.647 -8.039 -4.210 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.578 -9.287 -4.354 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.291 -8.254 -5.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.720 -10.413 -6.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.783 -9.209 -7.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.093 -10.210 -6.037 1.00 0.00 H new ATOM 627 N GLY A 43 0.489 6.365 3.406 1.00 0.00 N ATOM 628 CA GLY A 43 1.356 7.206 4.209 1.00 0.00 C ATOM 629 C GLY A 43 1.068 8.683 4.020 1.00 0.00 C ATOM 630 O GLY A 43 0.649 9.364 4.956 1.00 0.00 O ATOM 0 HA2 GLY A 43 1.236 6.947 5.261 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.395 7.005 3.948 1.00 0.00 H new ATOM 634 N CYS A 44 1.293 9.181 2.806 1.00 0.00 N ATOM 635 CA CYS A 44 1.053 10.590 2.501 1.00 0.00 C ATOM 636 C CYS A 44 2.017 11.482 3.271 1.00 0.00 C ATOM 637 O CYS A 44 1.999 11.509 4.502 1.00 0.00 O ATOM 638 CB CYS A 44 -0.392 10.971 2.835 1.00 0.00 C ATOM 639 SG CYS A 44 -0.936 12.546 2.097 1.00 0.00 S ATOM 0 H CYS A 44 1.640 8.632 2.020 1.00 0.00 H new ATOM 0 HA CYS A 44 1.220 10.738 1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.054 10.175 2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.499 11.034 3.918 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.169 12.780 2.434 1.00 0.00 H new ATOM 644 N ALA A 45 2.862 12.213 2.546 1.00 0.00 N ATOM 645 CA ALA A 45 3.825 13.099 3.195 1.00 0.00 C ATOM 646 C ALA A 45 4.419 14.103 2.217 1.00 0.00 C ATOM 647 O ALA A 45 3.954 14.229 1.087 1.00 0.00 O ATOM 648 CB ALA A 45 4.929 12.283 3.852 1.00 0.00 C ATOM 0 H ALA A 45 2.900 12.210 1.527 1.00 0.00 H new ATOM 0 HA ALA A 45 3.292 13.663 3.960 1.00 0.00 H new ATOM 0 HB1 ALA A 45 5.641 12.954 4.332 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.495 11.619 4.600 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.443 11.690 3.095 1.00 0.00 H new ATOM 654 N ALA A 46 5.449 14.818 2.668 1.00 0.00 N ATOM 655 CA ALA A 46 6.115 15.819 1.842 1.00 0.00 C ATOM 656 C ALA A 46 7.630 15.657 1.893 1.00 0.00 C ATOM 657 O ALA A 46 8.369 16.641 1.848 1.00 0.00 O ATOM 658 CB ALA A 46 5.724 17.218 2.293 1.00 0.00 C ATOM 0 H ALA A 46 5.840 14.720 3.605 1.00 0.00 H new ATOM 0 HA ALA A 46 5.793 15.673 0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.228 17.956 1.668 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.645 17.341 2.202 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.019 17.361 3.333 1.00 0.00 H new ATOM 664 N THR A 47 8.087 14.413 1.992 1.00 0.00 N ATOM 665 CA THR A 47 9.516 14.129 2.056 1.00 0.00 C ATOM 666 C THR A 47 9.769 12.626 1.965 1.00 0.00 C ATOM 667 O THR A 47 9.726 11.918 2.972 1.00 0.00 O ATOM 668 CB THR A 47 10.099 14.694 3.357 1.00 0.00 C ATOM 669 OG1 THR A 47 10.312 16.090 3.246 1.00 0.00 O ATOM 670 CG2 THR A 47 11.417 14.065 3.766 1.00 0.00 C ATOM 0 H THR A 47 7.490 13.587 2.030 1.00 0.00 H new ATOM 0 HA THR A 47 10.009 14.607 1.210 1.00 0.00 H new ATOM 0 HB THR A 47 9.357 14.459 4.120 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.944 16.410 2.396 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.764 14.518 4.695 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.279 12.994 3.914 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.157 14.230 2.983 1.00 0.00 H new ATOM 678 N CYS A 48 10.037 12.144 0.755 1.00 0.00 N ATOM 679 CA CYS A 48 10.298 10.724 0.543 1.00 0.00 C ATOM 680 C CYS A 48 11.299 10.489 -0.586 1.00 0.00 C ATOM 681 O CYS A 48 11.095 9.619 -1.434 1.00 0.00 O ATOM 682 CB CYS A 48 8.994 9.991 0.249 1.00 0.00 C ATOM 683 SG CYS A 48 8.997 8.257 0.800 1.00 0.00 S ATOM 0 H CYS A 48 10.079 12.713 -0.090 1.00 0.00 H new ATOM 0 HA CYS A 48 10.739 10.330 1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.173 10.517 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.802 10.023 -0.824 1.00 0.00 H new ATOM 688 N PRO A 49 12.414 11.242 -0.603 1.00 0.00 N ATOM 689 CA PRO A 49 13.453 11.081 -1.620 1.00 0.00 C ATOM 690 C PRO A 49 14.352 9.886 -1.315 1.00 0.00 C ATOM 691 O PRO A 49 15.229 9.532 -2.104 1.00 0.00 O ATOM 692 CB PRO A 49 14.238 12.385 -1.510 1.00 0.00 C ATOM 693 CG PRO A 49 14.131 12.754 -0.071 1.00 0.00 C ATOM 694 CD PRO A 49 12.769 12.289 0.380 1.00 0.00 C ATOM 0 HA PRO A 49 13.049 10.894 -2.615 1.00 0.00 H new ATOM 0 HB2 PRO A 49 15.277 12.251 -1.811 1.00 0.00 H new ATOM 0 HB3 PRO A 49 13.817 13.159 -2.152 1.00 0.00 H new ATOM 0 HG2 PRO A 49 14.919 12.278 0.513 1.00 0.00 H new ATOM 0 HG3 PRO A 49 14.240 13.830 0.065 1.00 0.00 H new ATOM 0 HD2 PRO A 49 12.797 11.893 1.395 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.046 13.104 0.376 1.00 0.00 H new ATOM 702 N SER A 50 14.125 9.274 -0.153 1.00 0.00 N ATOM 703 CA SER A 50 14.900 8.123 0.288 1.00 0.00 C ATOM 704 C SER A 50 14.666 6.917 -0.617 1.00 0.00 C ATOM 705 O SER A 50 13.701 6.877 -1.381 1.00 0.00 O ATOM 706 CB SER A 50 14.524 7.772 1.729 1.00 0.00 C ATOM 707 OG SER A 50 15.506 6.947 2.328 1.00 0.00 O ATOM 0 H SER A 50 13.401 9.564 0.504 1.00 0.00 H new ATOM 0 HA SER A 50 15.957 8.383 0.236 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.410 8.687 2.311 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.560 7.263 1.742 1.00 0.00 H new ATOM 0 HG SER A 50 15.242 6.739 3.249 1.00 0.00 H new ATOM 713 N LYS A 51 15.557 5.931 -0.519 1.00 0.00 N ATOM 714 CA LYS A 51 15.455 4.713 -1.319 1.00 0.00 C ATOM 715 C LYS A 51 16.697 3.845 -1.146 1.00 0.00 C ATOM 716 O LYS A 51 17.647 4.246 -0.477 1.00 0.00 O ATOM 717 CB LYS A 51 15.262 5.051 -2.801 1.00 0.00 C ATOM 718 CG LYS A 51 16.210 6.123 -3.314 1.00 0.00 C ATOM 719 CD LYS A 51 15.662 6.797 -4.562 1.00 0.00 C ATOM 720 CE LYS A 51 15.930 5.966 -5.808 1.00 0.00 C ATOM 721 NZ LYS A 51 17.085 6.488 -6.588 1.00 0.00 N ATOM 0 H LYS A 51 16.360 5.953 0.109 1.00 0.00 H new ATOM 0 HA LYS A 51 14.586 4.157 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 51 15.399 4.145 -3.392 1.00 0.00 H new ATOM 0 HB3 LYS A 51 14.235 5.382 -2.958 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.372 6.870 -2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 51 17.180 5.678 -3.535 1.00 0.00 H new ATOM 0 HD2 LYS A 51 14.589 6.953 -4.451 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.117 7.781 -4.675 1.00 0.00 H new ATOM 0 HE2 LYS A 51 16.124 4.933 -5.520 1.00 0.00 H new ATOM 0 HE3 LYS A 51 15.040 5.959 -6.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 17.234 5.894 -7.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 16.890 7.465 -6.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 17.940 6.470 -5.996 1.00 0.00 H new ATOM 735 N LYS A 52 16.662 2.656 -1.763 1.00 0.00 N ATOM 736 CA LYS A 52 17.759 1.670 -1.725 1.00 0.00 C ATOM 737 C LYS A 52 17.330 0.384 -1.017 1.00 0.00 C ATOM 738 O LYS A 52 17.551 -0.711 -1.531 1.00 0.00 O ATOM 739 CB LYS A 52 19.036 2.215 -1.069 1.00 0.00 C ATOM 740 CG LYS A 52 19.709 3.316 -1.873 1.00 0.00 C ATOM 741 CD LYS A 52 20.324 4.367 -0.965 1.00 0.00 C ATOM 742 CE LYS A 52 21.820 4.153 -0.796 1.00 0.00 C ATOM 743 NZ LYS A 52 22.120 3.005 0.102 1.00 0.00 N ATOM 0 H LYS A 52 15.860 2.344 -2.312 1.00 0.00 H new ATOM 0 HA LYS A 52 17.991 1.450 -2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.791 2.598 -0.078 1.00 0.00 H new ATOM 0 HB3 LYS A 52 19.741 1.396 -0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.482 2.884 -2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 52 18.979 3.785 -2.533 1.00 0.00 H new ATOM 0 HD2 LYS A 52 20.142 5.359 -1.380 1.00 0.00 H new ATOM 0 HD3 LYS A 52 19.839 4.335 0.010 1.00 0.00 H new ATOM 0 HE2 LYS A 52 22.274 3.979 -1.772 1.00 0.00 H new ATOM 0 HE3 LYS A 52 22.272 5.058 -0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.150 2.893 0.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 21.709 3.182 1.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 21.711 2.136 -0.297 1.00 0.00 H new ATOM 757 N PRO A 53 16.707 0.487 0.175 1.00 0.00 N ATOM 758 CA PRO A 53 16.258 -0.691 0.925 1.00 0.00 C ATOM 759 C PRO A 53 15.210 -1.489 0.160 1.00 0.00 C ATOM 760 O PRO A 53 14.325 -0.918 -0.475 1.00 0.00 O ATOM 761 CB PRO A 53 15.655 -0.107 2.210 1.00 0.00 C ATOM 762 CG PRO A 53 16.186 1.283 2.297 1.00 0.00 C ATOM 763 CD PRO A 53 16.387 1.738 0.881 1.00 0.00 C ATOM 0 HA PRO A 53 17.076 -1.387 1.111 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.566 -0.110 2.170 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.944 -0.694 3.082 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.488 1.935 2.821 1.00 0.00 H new ATOM 0 HG3 PRO A 53 17.124 1.308 2.852 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.492 2.211 0.478 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.195 2.465 0.801 1.00 0.00 H new ATOM 771 N TYR A 54 15.316 -2.814 0.222 1.00 0.00 N ATOM 772 CA TYR A 54 14.366 -3.690 -0.476 1.00 0.00 C ATOM 773 C TYR A 54 12.975 -3.587 0.144 1.00 0.00 C ATOM 774 O TYR A 54 12.517 -4.505 0.825 1.00 0.00 O ATOM 775 CB TYR A 54 14.860 -5.140 -0.436 1.00 0.00 C ATOM 776 CG TYR A 54 16.092 -5.292 0.409 1.00 0.00 C ATOM 777 CD1 TYR A 54 15.990 -5.501 1.773 1.00 0.00 C ATOM 778 CD2 TYR A 54 17.351 -5.163 -0.149 1.00 0.00 C ATOM 779 CE1 TYR A 54 17.114 -5.584 2.563 1.00 0.00 C ATOM 780 CE2 TYR A 54 18.483 -5.250 0.627 1.00 0.00 C ATOM 781 CZ TYR A 54 18.363 -5.459 1.987 1.00 0.00 C ATOM 782 OH TYR A 54 19.491 -5.542 2.771 1.00 0.00 O ATOM 0 H TYR A 54 16.042 -3.306 0.743 1.00 0.00 H new ATOM 0 HA TYR A 54 14.300 -3.367 -1.515 1.00 0.00 H new ATOM 0 HB2 TYR A 54 14.070 -5.781 -0.044 1.00 0.00 H new ATOM 0 HB3 TYR A 54 15.072 -5.479 -1.450 1.00 0.00 H new ATOM 0 HD1 TYR A 54 15.014 -5.600 2.224 1.00 0.00 H new ATOM 0 HD2 TYR A 54 17.447 -4.991 -1.211 1.00 0.00 H new ATOM 0 HE1 TYR A 54 17.020 -5.746 3.627 1.00 0.00 H new ATOM 0 HE2 TYR A 54 19.460 -5.155 0.176 1.00 0.00 H new ATOM 0 HH TYR A 54 20.288 -5.434 2.210 1.00 0.00 H new ATOM 838 N THR A 58 8.220 2.691 -1.711 1.00 0.00 N ATOM 839 CA THR A 58 8.698 3.404 -2.894 1.00 0.00 C ATOM 840 C THR A 58 8.100 4.809 -2.985 1.00 0.00 C ATOM 841 O THR A 58 8.271 5.496 -3.992 1.00 0.00 O ATOM 842 CB THR A 58 8.368 2.615 -4.163 1.00 0.00 C ATOM 843 OG1 THR A 58 7.027 2.839 -4.563 1.00 0.00 O ATOM 844 CG2 THR A 58 8.557 1.120 -4.009 1.00 0.00 C ATOM 0 HA THR A 58 9.780 3.502 -2.802 1.00 0.00 H new ATOM 0 HB THR A 58 9.070 2.978 -4.914 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.838 2.326 -5.377 1.00 0.00 H new ATOM 0 HG21 THR A 58 8.305 0.623 -4.946 1.00 0.00 H new ATOM 0 HG22 THR A 58 9.595 0.909 -3.754 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.906 0.751 -3.216 1.00 0.00 H new ATOM 852 N CYS A 59 7.408 5.236 -1.929 1.00 0.00 N ATOM 853 CA CYS A 59 6.797 6.561 -1.894 1.00 0.00 C ATOM 854 C CYS A 59 5.814 6.740 -3.051 1.00 0.00 C ATOM 855 O CYS A 59 5.969 6.139 -4.113 1.00 0.00 O ATOM 856 CB CYS A 59 7.882 7.641 -1.927 1.00 0.00 C ATOM 857 SG CYS A 59 9.342 7.240 -0.916 1.00 0.00 S ATOM 0 H CYS A 59 7.257 4.681 -1.086 1.00 0.00 H new ATOM 0 HA CYS A 59 6.236 6.660 -0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.197 7.796 -2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.457 8.582 -1.578 1.00 0.00 H new ATOM 862 N CYS A 60 4.793 7.561 -2.829 1.00 0.00 N ATOM 863 CA CYS A 60 3.772 7.809 -3.842 1.00 0.00 C ATOM 864 C CYS A 60 3.678 9.295 -4.174 1.00 0.00 C ATOM 865 O CYS A 60 3.722 10.138 -3.282 1.00 0.00 O ATOM 866 CB CYS A 60 2.415 7.296 -3.352 1.00 0.00 C ATOM 867 SG CYS A 60 1.581 6.166 -4.512 1.00 0.00 S ATOM 0 H CYS A 60 4.650 8.067 -1.955 1.00 0.00 H new ATOM 0 HA CYS A 60 4.055 7.275 -4.749 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.555 6.783 -2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.764 8.149 -3.162 1.00 0.00 H new ATOM 872 N SER A 61 3.541 9.607 -5.461 1.00 0.00 N ATOM 873 CA SER A 61 3.431 10.994 -5.905 1.00 0.00 C ATOM 874 C SER A 61 3.205 11.071 -7.411 1.00 0.00 C ATOM 875 O SER A 61 4.154 11.152 -8.192 1.00 0.00 O ATOM 876 CB SER A 61 4.685 11.783 -5.519 1.00 0.00 C ATOM 877 OG SER A 61 5.783 11.434 -6.342 1.00 0.00 O ATOM 0 H SER A 61 3.504 8.919 -6.213 1.00 0.00 H new ATOM 0 HA SER A 61 2.569 11.437 -5.406 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.487 12.851 -5.606 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.933 11.589 -4.476 1.00 0.00 H new ATOM 0 HG SER A 61 5.551 11.592 -7.281 1.00 0.00 H new ATOM 883 N THR A 62 1.933 11.047 -7.807 1.00 0.00 N ATOM 884 CA THR A 62 1.546 11.114 -9.217 1.00 0.00 C ATOM 885 C THR A 62 0.094 10.680 -9.381 1.00 0.00 C ATOM 886 O THR A 62 -0.187 9.584 -9.867 1.00 0.00 O ATOM 887 CB THR A 62 2.453 10.229 -10.080 1.00 0.00 C ATOM 888 OG1 THR A 62 1.865 9.994 -11.348 1.00 0.00 O ATOM 889 CG2 THR A 62 2.749 8.884 -9.455 1.00 0.00 C ATOM 0 H THR A 62 1.144 10.981 -7.163 1.00 0.00 H new ATOM 0 HA THR A 62 1.656 12.146 -9.550 1.00 0.00 H new ATOM 0 HB THR A 62 3.388 10.780 -10.174 1.00 0.00 H new ATOM 0 HG1 THR A 62 1.045 9.469 -11.236 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.395 8.309 -10.118 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.249 9.030 -8.497 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.816 8.342 -9.298 1.00 0.00 H new ATOM 897 N ASP A 63 -0.827 11.542 -8.960 1.00 0.00 N ATOM 898 CA ASP A 63 -2.249 11.240 -9.049 1.00 0.00 C ATOM 899 C ASP A 63 -2.590 10.039 -8.174 1.00 0.00 C ATOM 900 O ASP A 63 -1.711 9.457 -7.541 1.00 0.00 O ATOM 901 CB ASP A 63 -2.649 10.962 -10.502 1.00 0.00 C ATOM 902 CG ASP A 63 -3.259 12.175 -11.175 1.00 0.00 C ATOM 903 OD1 ASP A 63 -4.477 12.397 -11.006 1.00 0.00 O ATOM 904 OD2 ASP A 63 -2.520 12.903 -11.869 1.00 0.00 O ATOM 0 H ASP A 63 -0.613 12.453 -8.555 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.808 12.106 -8.693 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.771 10.642 -11.063 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.362 10.138 -10.528 1.00 0.00 H new ATOM 909 N LYS A 64 -3.868 9.675 -8.137 1.00 0.00 N ATOM 910 CA LYS A 64 -4.318 8.542 -7.334 1.00 0.00 C ATOM 911 C LYS A 64 -3.501 7.287 -7.653 1.00 0.00 C ATOM 912 O LYS A 64 -3.835 6.516 -8.551 1.00 0.00 O ATOM 913 CB LYS A 64 -5.824 8.298 -7.540 1.00 0.00 C ATOM 914 CG LYS A 64 -6.199 7.580 -8.834 1.00 0.00 C ATOM 915 CD LYS A 64 -5.463 8.143 -10.042 1.00 0.00 C ATOM 916 CE LYS A 64 -6.042 9.481 -10.473 1.00 0.00 C ATOM 917 NZ LYS A 64 -7.309 9.319 -11.238 1.00 0.00 N ATOM 0 H LYS A 64 -4.610 10.147 -8.653 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.157 8.780 -6.283 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.199 7.715 -6.699 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.337 9.259 -7.516 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -5.973 6.518 -8.736 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -7.274 7.664 -8.995 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.406 8.263 -9.802 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.524 7.436 -10.869 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -6.226 10.097 -9.593 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.313 10.011 -11.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -7.671 10.255 -11.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -7.129 8.753 -12.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -8.014 8.836 -10.645 1.00 0.00 H new ATOM 931 N CYS A 65 -2.415 7.102 -6.911 1.00 0.00 N ATOM 932 CA CYS A 65 -1.535 5.954 -7.112 1.00 0.00 C ATOM 933 C CYS A 65 -1.784 4.867 -6.074 1.00 0.00 C ATOM 934 O CYS A 65 -1.278 3.753 -6.206 1.00 0.00 O ATOM 935 CB CYS A 65 -0.071 6.386 -7.045 1.00 0.00 C ATOM 936 SG CYS A 65 0.350 7.380 -5.576 1.00 0.00 S ATOM 0 H CYS A 65 -2.122 7.732 -6.164 1.00 0.00 H new ATOM 0 HA CYS A 65 -1.755 5.547 -8.099 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.559 5.497 -7.061 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.167 6.962 -7.939 1.00 0.00 H new ATOM 941 N ASN A 66 -2.549 5.190 -5.038 1.00 0.00 N ATOM 942 CA ASN A 66 -2.832 4.225 -3.984 1.00 0.00 C ATOM 943 C ASN A 66 -3.382 2.922 -4.564 1.00 0.00 C ATOM 944 O ASN A 66 -4.354 2.934 -5.321 1.00 0.00 O ATOM 945 CB ASN A 66 -3.824 4.809 -2.978 1.00 0.00 C ATOM 946 CG ASN A 66 -3.946 3.957 -1.731 1.00 0.00 C ATOM 947 OD1 ASN A 66 -2.957 3.694 -1.047 1.00 0.00 O ATOM 948 ND2 ASN A 66 -5.162 3.519 -1.430 1.00 0.00 N ATOM 0 H ASN A 66 -2.981 6.105 -4.906 1.00 0.00 H new ATOM 0 HA ASN A 66 -1.895 4.004 -3.472 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -3.507 5.814 -2.699 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -4.803 4.903 -3.449 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -5.305 2.940 -0.603 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -5.954 3.762 -2.026 1.00 0.00 H new ATOM 955 N PRO A 67 -2.765 1.777 -4.220 1.00 0.00 N ATOM 956 CA PRO A 67 -3.200 0.468 -4.715 1.00 0.00 C ATOM 957 C PRO A 67 -4.486 -0.013 -4.051 1.00 0.00 C ATOM 958 O PRO A 67 -4.535 -0.204 -2.837 1.00 0.00 O ATOM 959 CB PRO A 67 -2.037 -0.451 -4.344 1.00 0.00 C ATOM 960 CG PRO A 67 -1.434 0.180 -3.139 1.00 0.00 C ATOM 961 CD PRO A 67 -1.596 1.665 -3.325 1.00 0.00 C ATOM 0 HA PRO A 67 -3.425 0.493 -5.781 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -2.383 -1.463 -4.131 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -1.315 -0.525 -5.157 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -1.934 -0.157 -2.231 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -0.382 -0.089 -3.042 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -1.768 2.172 -2.375 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.707 2.113 -3.769 1.00 0.00 H new ATOM 969 N HIS A 68 -5.520 -0.221 -4.859 1.00 0.00 N ATOM 970 CA HIS A 68 -6.801 -0.695 -4.347 1.00 0.00 C ATOM 971 C HIS A 68 -6.668 -2.147 -3.889 1.00 0.00 C ATOM 972 O HIS A 68 -5.595 -2.738 -4.010 1.00 0.00 O ATOM 973 CB HIS A 68 -7.895 -0.573 -5.417 1.00 0.00 C ATOM 974 CG HIS A 68 -7.687 0.555 -6.383 1.00 0.00 C ATOM 975 ND1 HIS A 68 -7.172 0.376 -7.651 1.00 0.00 N ATOM 976 CD2 HIS A 68 -7.931 1.882 -6.263 1.00 0.00 C ATOM 977 CE1 HIS A 68 -7.108 1.544 -8.266 1.00 0.00 C ATOM 978 NE2 HIS A 68 -7.563 2.472 -7.447 1.00 0.00 N ATOM 0 H HIS A 68 -5.497 -0.070 -5.867 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.088 -0.075 -3.497 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -7.949 -1.508 -5.974 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -8.858 -0.441 -4.923 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.339 2.383 -5.397 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.745 1.710 -9.269 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -7.631 3.467 -7.659 1.00 0.00 H new ATOM 987 N PRO A 69 -7.747 -2.749 -3.355 1.00 0.00 N ATOM 988 CA PRO A 69 -7.721 -4.137 -2.886 1.00 0.00 C ATOM 989 C PRO A 69 -6.989 -5.065 -3.849 1.00 0.00 C ATOM 990 O PRO A 69 -6.994 -4.844 -5.060 1.00 0.00 O ATOM 991 CB PRO A 69 -9.201 -4.491 -2.800 1.00 0.00 C ATOM 992 CG PRO A 69 -9.851 -3.204 -2.437 1.00 0.00 C ATOM 993 CD PRO A 69 -9.075 -2.135 -3.163 1.00 0.00 C ATOM 0 HA PRO A 69 -7.185 -4.249 -1.943 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.576 -4.876 -3.748 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -9.386 -5.259 -2.049 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -10.899 -3.197 -2.735 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -9.825 -3.043 -1.359 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -9.540 -1.877 -4.114 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -9.013 -1.217 -2.579 1.00 0.00 H new ATOM 1001 N LYS A 70 -6.348 -6.095 -3.302 1.00 0.00 N ATOM 1002 CA LYS A 70 -5.597 -7.048 -4.112 1.00 0.00 C ATOM 1003 C LYS A 70 -6.400 -7.489 -5.336 1.00 0.00 C ATOM 1004 O LYS A 70 -7.594 -7.768 -5.244 1.00 0.00 O ATOM 1005 CB LYS A 70 -5.167 -8.253 -3.259 1.00 0.00 C ATOM 1006 CG LYS A 70 -6.161 -9.400 -3.222 1.00 0.00 C ATOM 1007 CD LYS A 70 -7.447 -9.008 -2.509 1.00 0.00 C ATOM 1008 CE LYS A 70 -8.672 -9.320 -3.353 1.00 0.00 C ATOM 1009 NZ LYS A 70 -9.716 -10.040 -2.574 1.00 0.00 N ATOM 0 H LYS A 70 -6.334 -6.290 -2.301 1.00 0.00 H new ATOM 0 HA LYS A 70 -4.698 -6.553 -4.478 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -4.217 -8.628 -3.639 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.990 -7.912 -2.239 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -6.391 -9.715 -4.240 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -5.711 -10.255 -2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -7.514 -9.539 -1.560 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.425 -7.943 -2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -9.088 -8.392 -3.746 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -8.377 -9.925 -4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.534 -10.234 -3.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.328 -10.938 -2.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.016 -9.452 -1.770 1.00 0.00 H new ATOM 1023 N GLN A 71 -5.735 -7.525 -6.485 1.00 0.00 N ATOM 1024 CA GLN A 71 -6.386 -7.907 -7.734 1.00 0.00 C ATOM 1025 C GLN A 71 -5.641 -9.044 -8.430 1.00 0.00 C ATOM 1026 O GLN A 71 -6.093 -10.188 -8.424 1.00 0.00 O ATOM 1027 CB GLN A 71 -6.469 -6.699 -8.668 1.00 0.00 C ATOM 1028 CG GLN A 71 -7.555 -5.707 -8.285 1.00 0.00 C ATOM 1029 CD GLN A 71 -8.453 -5.343 -9.452 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -9.610 -5.758 -9.514 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -7.921 -4.564 -10.387 1.00 0.00 N ATOM 0 H GLN A 71 -4.746 -7.295 -6.578 1.00 0.00 H new ATOM 0 HA GLN A 71 -7.390 -8.258 -7.494 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -5.507 -6.187 -8.673 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -6.650 -7.048 -9.685 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -8.161 -6.129 -7.483 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -7.092 -4.802 -7.892 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -6.957 -4.243 -10.295 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -8.476 -4.287 -11.197 1.00 0.00 H new ATOM 1301 N CYS B 192 -8.410 -5.993 2.316 1.00 0.00 N ATOM 1302 CA CYS B 192 -9.536 -6.772 2.828 1.00 0.00 C ATOM 1303 C CYS B 192 -10.421 -7.300 1.737 1.00 0.00 C ATOM 1304 O CYS B 192 -10.633 -8.507 1.612 1.00 0.00 O ATOM 1305 CB CYS B 192 -10.406 -5.936 3.802 1.00 0.00 C ATOM 1306 SG CYS B 192 -12.144 -5.537 3.279 1.00 0.00 S ATOM 0 HA CYS B 192 -9.090 -7.616 3.354 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -10.455 -6.470 4.751 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -9.888 -4.996 3.992 1.00 0.00 H new ATOM 1311 N CYS B 193 -11.044 -6.376 1.038 1.00 0.00 N ATOM 1312 CA CYS B 193 -12.036 -6.747 0.064 1.00 0.00 C ATOM 1313 C CYS B 193 -12.330 -5.613 -0.921 1.00 0.00 C ATOM 1314 O CYS B 193 -12.116 -4.441 -0.616 1.00 0.00 O ATOM 1315 CB CYS B 193 -13.302 -7.118 0.852 1.00 0.00 C ATOM 1316 SG CYS B 193 -13.047 -7.281 2.679 1.00 0.00 S ATOM 0 H CYS B 193 -10.881 -5.373 1.127 1.00 0.00 H new ATOM 0 HA CYS B 193 -11.676 -7.582 -0.538 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -14.063 -6.360 0.670 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -13.692 -8.060 0.467 1.00 0.00 H new ATOM 1321 N PRO B 194 -12.818 -5.956 -2.127 1.00 0.00 N ATOM 1322 CA PRO B 194 -13.137 -4.989 -3.166 1.00 0.00 C ATOM 1323 C PRO B 194 -14.623 -4.634 -3.215 1.00 0.00 C ATOM 1324 O PRO B 194 -15.483 -5.510 -3.116 1.00 0.00 O ATOM 1325 CB PRO B 194 -12.742 -5.759 -4.420 1.00 0.00 C ATOM 1326 CG PRO B 194 -13.082 -7.185 -4.107 1.00 0.00 C ATOM 1327 CD PRO B 194 -13.084 -7.324 -2.597 1.00 0.00 C ATOM 0 HA PRO B 194 -12.634 -4.033 -3.022 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -13.289 -5.403 -5.293 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -11.681 -5.643 -4.639 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -14.056 -7.448 -4.519 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -12.354 -7.861 -4.555 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -14.040 -7.696 -2.229 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -12.318 -8.021 -2.257 1.00 0.00 H new ATOM 1335 N ASP B 195 -14.919 -3.346 -3.385 1.00 0.00 N ATOM 1336 CA ASP B 195 -16.301 -2.875 -3.470 1.00 0.00 C ATOM 1337 C ASP B 195 -17.033 -3.025 -2.139 1.00 0.00 C ATOM 1338 O ASP B 195 -17.027 -4.092 -1.527 1.00 0.00 O ATOM 1339 CB ASP B 195 -17.056 -3.636 -4.562 1.00 0.00 C ATOM 1340 CG ASP B 195 -16.274 -3.715 -5.859 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -16.366 -2.768 -6.667 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -15.567 -4.725 -6.066 1.00 0.00 O ATOM 0 H ASP B 195 -14.219 -2.609 -3.467 1.00 0.00 H new ATOM 0 HA ASP B 195 -16.269 -1.815 -3.720 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -17.276 -4.644 -4.212 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -18.012 -3.147 -4.747 1.00 0.00 H new ATOM 1347 N THR B 196 -17.670 -1.940 -1.706 1.00 0.00 N ATOM 1348 CA THR B 196 -18.421 -1.930 -0.454 1.00 0.00 C ATOM 1349 C THR B 196 -19.427 -0.786 -0.421 1.00 0.00 C ATOM 1350 O THR B 196 -19.598 -0.135 0.610 1.00 0.00 O ATOM 1351 CB THR B 196 -17.470 -1.830 0.740 1.00 0.00 C ATOM 1352 OG1 THR B 196 -16.509 -2.871 0.703 1.00 0.00 O ATOM 1353 CG2 THR B 196 -18.174 -1.908 2.077 1.00 0.00 C ATOM 0 H THR B 196 -17.681 -1.052 -2.207 1.00 0.00 H new ATOM 0 HA THR B 196 -18.973 -2.868 -0.390 1.00 0.00 H new ATOM 0 HB THR B 196 -17.000 -0.851 0.651 1.00 0.00 H new ATOM 0 HG1 THR B 196 -16.837 -3.599 0.135 1.00 0.00 H new ATOM 0 HG21 THR B 196 -17.440 -1.831 2.880 1.00 0.00 H new ATOM 0 HG22 THR B 196 -18.890 -1.090 2.160 1.00 0.00 H new ATOM 0 HG23 THR B 196 -18.700 -2.860 2.156 1.00 0.00 H new ATOM 1361 N PRO B 197 -20.171 -0.566 -1.525 1.00 0.00 N ATOM 1362 CA PRO B 197 -21.215 0.454 -1.557 1.00 0.00 C ATOM 1363 C PRO B 197 -22.422 -0.049 -0.772 1.00 0.00 C ATOM 1364 O PRO B 197 -23.530 0.479 -0.872 1.00 0.00 O ATOM 1365 CB PRO B 197 -21.542 0.575 -3.043 1.00 0.00 C ATOM 1366 CG PRO B 197 -21.264 -0.783 -3.590 1.00 0.00 C ATOM 1367 CD PRO B 197 -20.113 -1.334 -2.786 1.00 0.00 C ATOM 0 HA PRO B 197 -20.923 1.408 -1.118 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -22.582 0.862 -3.200 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -20.925 1.333 -3.526 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -22.141 -1.424 -3.504 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -21.010 -0.732 -4.649 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -20.223 -2.404 -2.609 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -19.162 -1.192 -3.299 1.00 0.00 H new ATOM 1375 N TYR B 198 -22.165 -1.109 -0.008 1.00 0.00 N ATOM 1376 CA TYR B 198 -23.148 -1.780 0.808 1.00 0.00 C ATOM 1377 C TYR B 198 -23.398 -1.023 2.110 1.00 0.00 C ATOM 1378 O TYR B 198 -22.432 -0.449 2.654 1.00 0.00 O ATOM 1379 CB TYR B 198 -22.621 -3.186 1.103 1.00 0.00 C ATOM 1380 CG TYR B 198 -23.632 -4.092 1.770 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -24.605 -4.745 1.024 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -23.616 -4.292 3.145 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -25.532 -5.572 1.629 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -24.539 -5.117 3.757 1.00 0.00 C ATOM 1385 CZ TYR B 198 -25.495 -5.755 2.996 1.00 0.00 C ATOM 1386 OH TYR B 198 -26.416 -6.577 3.601 1.00 0.00 O ATOM 0 H TYR B 198 -21.238 -1.529 0.055 1.00 0.00 H new ATOM 0 HA TYR B 198 -24.099 -1.826 0.278 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -22.297 -3.645 0.169 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -21.741 -3.107 1.742 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -24.637 -4.604 -0.046 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -22.869 -3.794 3.745 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -26.282 -6.073 1.035 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -24.512 -5.262 4.827 1.00 0.00 H new ATOM 0 HH TYR B 198 -26.251 -6.598 4.567 1.00 0.00 H new