USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 468 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 53 MET CE :methyl 143:sc= -0.655 (180deg=-1.87!) USER MOD Set 1.2: A 56 GLN : amide:sc= -2.84! C(o=-3.5!,f=-5.7!) USER MOD Set 2.1: A 19 MET CE :methyl -114:sc= -1.91 (180deg=-2.43) USER MOD Set 2.2: A 22 TYR OH : rot 30:sc= 0.948 USER MOD Set 2.3: A 55 HIS : no HE2:sc= -1.32 K(o=-2.3,f=-11!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -3.4! C(o=-3.4!,f=-6!) USER MOD Single : A 31 TYR OH : rot -142:sc= -0.865 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -150:sc= -0.187 (180deg=-0.941) USER MOD Single : A 40 MET CE :methyl -174:sc= -7.52! (180deg=-7.54!) USER MOD Single : A 41 ASN : amide:sc= -2.33! C(o=-2.3!,f=-7.9!) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot -140:sc= -0.382 USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -177:sc= -2.4 (180deg=-2.46) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 7.755 4.366 -4.474 1.00 0.00 N ATOM 67 CA LEU A 8 8.677 3.319 -4.049 1.00 0.00 C ATOM 68 C LEU A 8 8.202 1.950 -4.524 1.00 0.00 C ATOM 69 O LEU A 8 7.204 1.839 -5.237 1.00 0.00 O ATOM 70 CB LEU A 8 8.819 3.323 -2.525 1.00 0.00 C ATOM 71 CG LEU A 8 7.531 3.031 -1.755 1.00 0.00 C ATOM 72 CD1 LEU A 8 7.227 1.541 -1.767 1.00 0.00 C ATOM 73 CD2 LEU A 8 7.638 3.543 -0.326 1.00 0.00 C ATOM 0 HA LEU A 8 9.649 3.522 -4.498 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.569 2.584 -2.243 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.198 4.296 -2.213 1.00 0.00 H new ATOM 0 HG LEU A 8 6.710 3.552 -2.247 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.307 1.353 -1.214 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.108 1.202 -2.796 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.049 0.998 -1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.713 3.327 0.208 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.470 3.050 0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.808 4.620 -0.337 1.00 0.00 H new ATOM 85 N THR A 9 8.924 0.908 -4.125 1.00 0.00 N ATOM 86 CA THR A 9 8.578 -0.455 -4.510 1.00 0.00 C ATOM 87 C THR A 9 8.082 -1.256 -3.312 1.00 0.00 C ATOM 88 O THR A 9 8.509 -1.028 -2.180 1.00 0.00 O ATOM 89 CB THR A 9 9.782 -1.184 -5.137 1.00 0.00 C ATOM 90 OG1 THR A 9 9.394 -2.497 -5.558 1.00 0.00 O ATOM 91 CG2 THR A 9 10.932 -1.282 -4.146 1.00 0.00 C ATOM 0 H THR A 9 9.753 0.982 -3.535 1.00 0.00 H new ATOM 0 HA THR A 9 7.781 -0.382 -5.250 1.00 0.00 H new ATOM 0 HB THR A 9 10.117 -0.610 -6.001 1.00 0.00 H new ATOM 0 HG1 THR A 9 10.164 -2.953 -5.957 1.00 0.00 H new ATOM 0 HG21 THR A 9 11.770 -1.800 -4.611 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.244 -0.280 -3.850 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.607 -1.836 -3.265 1.00 0.00 H new ATOM 99 N VAL A 10 7.177 -2.195 -3.567 1.00 0.00 N ATOM 100 CA VAL A 10 6.624 -3.032 -2.509 1.00 0.00 C ATOM 101 C VAL A 10 7.678 -3.357 -1.457 1.00 0.00 C ATOM 102 O VAL A 10 7.358 -3.577 -0.290 1.00 0.00 O ATOM 103 CB VAL A 10 6.055 -4.348 -3.074 1.00 0.00 C ATOM 104 CG1 VAL A 10 5.713 -5.309 -1.946 1.00 0.00 C ATOM 105 CG2 VAL A 10 4.835 -4.072 -3.940 1.00 0.00 C ATOM 0 H VAL A 10 6.811 -2.395 -4.498 1.00 0.00 H new ATOM 0 HA VAL A 10 5.817 -2.464 -2.046 1.00 0.00 H new ATOM 0 HB VAL A 10 6.817 -4.815 -3.698 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.313 -6.233 -2.364 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.612 -5.531 -1.371 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.968 -4.853 -1.293 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.446 -5.012 -4.331 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.067 -3.582 -3.341 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.117 -3.423 -4.769 1.00 0.00 H new ATOM 115 N GLY A 11 8.939 -3.384 -1.879 1.00 0.00 N ATOM 116 CA GLY A 11 10.022 -3.682 -0.960 1.00 0.00 C ATOM 117 C GLY A 11 10.325 -2.527 -0.027 1.00 0.00 C ATOM 118 O GLY A 11 10.424 -2.710 1.187 1.00 0.00 O ATOM 0 H GLY A 11 9.229 -3.205 -2.840 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.763 -4.562 -0.371 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.918 -3.931 -1.528 1.00 0.00 H new ATOM 122 N ASP A 12 10.475 -1.334 -0.593 1.00 0.00 N ATOM 123 CA ASP A 12 10.769 -0.144 0.197 1.00 0.00 C ATOM 124 C ASP A 12 9.804 -0.019 1.371 1.00 0.00 C ATOM 125 O ASP A 12 10.207 -0.103 2.531 1.00 0.00 O ATOM 126 CB ASP A 12 10.692 1.107 -0.679 1.00 0.00 C ATOM 127 CG ASP A 12 11.745 2.135 -0.314 1.00 0.00 C ATOM 128 OD1 ASP A 12 12.116 2.208 0.877 1.00 0.00 O ATOM 129 OD2 ASP A 12 12.198 2.867 -1.218 1.00 0.00 O ATOM 0 H ASP A 12 10.398 -1.166 -1.596 1.00 0.00 H new ATOM 0 HA ASP A 12 11.781 -0.240 0.591 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.813 0.823 -1.724 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.703 1.554 -0.582 1.00 0.00 H new ATOM 134 N TRP A 13 8.528 0.184 1.062 1.00 0.00 N ATOM 135 CA TRP A 13 7.505 0.322 2.092 1.00 0.00 C ATOM 136 C TRP A 13 7.582 -0.825 3.094 1.00 0.00 C ATOM 137 O TRP A 13 7.828 -0.611 4.280 1.00 0.00 O ATOM 138 CB TRP A 13 6.115 0.368 1.457 1.00 0.00 C ATOM 139 CG TRP A 13 5.095 -0.443 2.198 1.00 0.00 C ATOM 140 CD1 TRP A 13 4.681 -0.260 3.486 1.00 0.00 C ATOM 141 CD2 TRP A 13 4.364 -1.566 1.695 1.00 0.00 C ATOM 142 NE1 TRP A 13 3.736 -1.202 3.814 1.00 0.00 N ATOM 143 CE2 TRP A 13 3.523 -2.014 2.732 1.00 0.00 C ATOM 144 CE3 TRP A 13 4.335 -2.236 0.468 1.00 0.00 C ATOM 145 CZ2 TRP A 13 2.666 -3.101 2.579 1.00 0.00 C ATOM 146 CZ3 TRP A 13 3.485 -3.314 0.318 1.00 0.00 C ATOM 147 CH2 TRP A 13 2.659 -3.738 1.368 1.00 0.00 C ATOM 0 H TRP A 13 8.177 0.257 0.107 1.00 0.00 H new ATOM 0 HA TRP A 13 7.685 1.256 2.624 1.00 0.00 H new ATOM 0 HB2 TRP A 13 5.780 1.404 1.409 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.180 0.006 0.431 1.00 0.00 H new ATOM 0 HD1 TRP A 13 5.043 0.512 4.149 1.00 0.00 H new ATOM 0 HE1 TRP A 13 3.269 -1.283 4.717 1.00 0.00 H new ATOM 0 HE3 TRP A 13 4.966 -1.916 -0.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 2.030 -3.430 3.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.456 -3.840 -0.625 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.004 -4.584 1.218 1.00 0.00 H new ATOM 158 N LEU A 14 7.371 -2.044 2.608 1.00 0.00 N ATOM 159 CA LEU A 14 7.417 -3.226 3.461 1.00 0.00 C ATOM 160 C LEU A 14 8.660 -3.212 4.344 1.00 0.00 C ATOM 161 O LEU A 14 8.606 -3.583 5.516 1.00 0.00 O ATOM 162 CB LEU A 14 7.396 -4.497 2.608 1.00 0.00 C ATOM 163 CG LEU A 14 6.032 -4.858 2.019 1.00 0.00 C ATOM 164 CD1 LEU A 14 6.160 -6.025 1.053 1.00 0.00 C ATOM 165 CD2 LEU A 14 5.044 -5.188 3.127 1.00 0.00 C ATOM 0 H LEU A 14 7.166 -2.239 1.628 1.00 0.00 H new ATOM 0 HA LEU A 14 6.537 -3.214 4.104 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.108 -4.380 1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.744 -5.331 3.217 1.00 0.00 H new ATOM 0 HG LEU A 14 5.656 -3.996 1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.179 -6.268 0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.835 -5.753 0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.558 -6.892 1.580 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.079 -5.443 2.690 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.415 -6.034 3.705 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.929 -4.324 3.781 1.00 0.00 H new ATOM 177 N ASP A 15 9.779 -2.781 3.772 1.00 0.00 N ATOM 178 CA ASP A 15 11.037 -2.717 4.506 1.00 0.00 C ATOM 179 C ASP A 15 10.873 -1.923 5.799 1.00 0.00 C ATOM 180 O ASP A 15 11.427 -2.285 6.836 1.00 0.00 O ATOM 181 CB ASP A 15 12.127 -2.084 3.640 1.00 0.00 C ATOM 182 CG ASP A 15 13.518 -2.316 4.197 1.00 0.00 C ATOM 183 OD1 ASP A 15 13.839 -1.729 5.251 1.00 0.00 O ATOM 184 OD2 ASP A 15 14.285 -3.083 3.578 1.00 0.00 O ATOM 0 H ASP A 15 9.840 -2.471 2.802 1.00 0.00 H new ATOM 0 HA ASP A 15 11.332 -3.735 4.760 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.070 -2.494 2.632 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.946 -1.012 3.559 1.00 0.00 H new ATOM 189 N SER A 16 10.108 -0.839 5.728 1.00 0.00 N ATOM 190 CA SER A 16 9.874 0.010 6.890 1.00 0.00 C ATOM 191 C SER A 16 9.281 -0.797 8.041 1.00 0.00 C ATOM 192 O SER A 16 9.603 -0.567 9.207 1.00 0.00 O ATOM 193 CB SER A 16 8.939 1.164 6.526 1.00 0.00 C ATOM 194 OG SER A 16 9.460 1.923 5.449 1.00 0.00 O ATOM 0 H SER A 16 9.639 -0.528 4.877 1.00 0.00 H new ATOM 0 HA SER A 16 10.833 0.417 7.210 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.959 0.771 6.257 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.797 1.808 7.394 1.00 0.00 H new ATOM 0 HG SER A 16 8.843 2.653 5.235 1.00 0.00 H new ATOM 200 N ILE A 17 8.411 -1.744 7.704 1.00 0.00 N ATOM 201 CA ILE A 17 7.773 -2.587 8.709 1.00 0.00 C ATOM 202 C ILE A 17 8.500 -3.920 8.850 1.00 0.00 C ATOM 203 O ILE A 17 7.979 -4.862 9.446 1.00 0.00 O ATOM 204 CB ILE A 17 6.297 -2.854 8.363 1.00 0.00 C ATOM 205 CG1 ILE A 17 6.162 -3.280 6.899 1.00 0.00 C ATOM 206 CG2 ILE A 17 5.455 -1.618 8.640 1.00 0.00 C ATOM 207 CD1 ILE A 17 4.767 -3.733 6.527 1.00 0.00 C ATOM 0 H ILE A 17 8.132 -1.947 6.744 1.00 0.00 H new ATOM 0 HA ILE A 17 7.824 -2.046 9.654 1.00 0.00 H new ATOM 0 HB ILE A 17 5.933 -3.666 8.993 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.447 -2.445 6.259 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.864 -4.090 6.699 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.414 -1.823 8.390 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.530 -1.356 9.695 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.817 -0.788 8.033 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.746 -4.020 5.476 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.486 -4.588 7.142 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.063 -2.918 6.695 1.00 0.00 H new ATOM 219 N ARG A 18 9.708 -3.990 8.301 1.00 0.00 N ATOM 220 CA ARG A 18 10.508 -5.207 8.367 1.00 0.00 C ATOM 221 C ARG A 18 9.731 -6.398 7.813 1.00 0.00 C ATOM 222 O ARG A 18 9.949 -7.538 8.223 1.00 0.00 O ATOM 223 CB ARG A 18 10.931 -5.487 9.810 1.00 0.00 C ATOM 224 CG ARG A 18 11.971 -4.513 10.340 1.00 0.00 C ATOM 225 CD ARG A 18 13.384 -4.989 10.043 1.00 0.00 C ATOM 226 NE ARG A 18 13.841 -4.557 8.724 1.00 0.00 N ATOM 227 CZ ARG A 18 15.112 -4.596 8.339 1.00 0.00 C ATOM 228 NH1 ARG A 18 16.046 -5.045 9.165 1.00 0.00 N ATOM 229 NH2 ARG A 18 15.450 -4.186 7.123 1.00 0.00 N ATOM 0 H ARG A 18 10.154 -3.218 7.805 1.00 0.00 H new ATOM 0 HA ARG A 18 11.399 -5.060 7.757 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.051 -5.450 10.451 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.329 -6.500 9.873 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.815 -3.532 9.891 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.845 -4.394 11.416 1.00 0.00 H new ATOM 0 HD2 ARG A 18 14.063 -4.607 10.805 1.00 0.00 H new ATOM 0 HD3 ARG A 18 13.420 -6.077 10.101 1.00 0.00 H new ATOM 0 HE ARG A 18 13.147 -4.207 8.064 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.790 -5.362 10.100 1.00 0.00 H new ATOM 0 HH12 ARG A 18 17.021 -5.073 8.866 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.734 -3.841 6.484 1.00 0.00 H new ATOM 0 HH22 ARG A 18 16.426 -4.216 6.828 1.00 0.00 H new ATOM 243 N MET A 19 8.825 -6.125 6.880 1.00 0.00 N ATOM 244 CA MET A 19 8.017 -7.175 6.270 1.00 0.00 C ATOM 245 C MET A 19 8.411 -7.386 4.812 1.00 0.00 C ATOM 246 O MET A 19 7.783 -8.164 4.095 1.00 0.00 O ATOM 247 CB MET A 19 6.531 -6.822 6.363 1.00 0.00 C ATOM 248 CG MET A 19 6.063 -6.530 7.779 1.00 0.00 C ATOM 249 SD MET A 19 6.930 -7.516 9.015 1.00 0.00 S ATOM 250 CE MET A 19 5.985 -9.036 8.959 1.00 0.00 C ATOM 0 H MET A 19 8.632 -5.187 6.530 1.00 0.00 H new ATOM 0 HA MET A 19 8.198 -8.102 6.814 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.333 -5.952 5.737 1.00 0.00 H new ATOM 0 HB3 MET A 19 5.944 -7.646 5.958 1.00 0.00 H new ATOM 0 HG2 MET A 19 6.211 -5.472 7.995 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.993 -6.724 7.851 1.00 0.00 H new ATOM 0 HE1 MET A 19 5.467 -9.178 9.908 1.00 0.00 H new ATOM 0 HE2 MET A 19 5.254 -8.981 8.152 1.00 0.00 H new ATOM 0 HE3 MET A 19 6.657 -9.876 8.783 1.00 0.00 H new ATOM 260 N GLY A 20 9.457 -6.688 4.379 1.00 0.00 N ATOM 261 CA GLY A 20 9.916 -6.814 3.008 1.00 0.00 C ATOM 262 C GLY A 20 10.137 -8.257 2.600 1.00 0.00 C ATOM 263 O GLY A 20 10.191 -8.572 1.411 1.00 0.00 O ATOM 0 H GLY A 20 9.994 -6.038 4.953 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.185 -6.359 2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.846 -6.259 2.887 1.00 0.00 H new ATOM 267 N ARG A 21 10.265 -9.136 3.588 1.00 0.00 N ATOM 268 CA ARG A 21 10.484 -10.554 3.326 1.00 0.00 C ATOM 269 C ARG A 21 9.307 -11.153 2.562 1.00 0.00 C ATOM 270 O ARG A 21 9.435 -12.200 1.927 1.00 0.00 O ATOM 271 CB ARG A 21 10.693 -11.311 4.639 1.00 0.00 C ATOM 272 CG ARG A 21 9.398 -11.659 5.354 1.00 0.00 C ATOM 273 CD ARG A 21 9.657 -12.471 6.613 1.00 0.00 C ATOM 274 NE ARG A 21 9.728 -13.903 6.335 1.00 0.00 N ATOM 275 CZ ARG A 21 10.845 -14.529 5.981 1.00 0.00 C ATOM 276 NH1 ARG A 21 11.979 -13.852 5.862 1.00 0.00 N ATOM 277 NH2 ARG A 21 10.829 -15.835 5.745 1.00 0.00 N ATOM 0 H ARG A 21 10.221 -8.892 4.577 1.00 0.00 H new ATOM 0 HA ARG A 21 11.380 -10.651 2.713 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.244 -12.229 4.435 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.313 -10.708 5.302 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.867 -10.743 5.613 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.751 -12.223 4.683 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.591 -12.144 7.070 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.864 -12.281 7.337 1.00 0.00 H new ATOM 0 HE ARG A 21 8.873 -14.453 6.417 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.995 -12.848 6.042 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.835 -14.335 5.590 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.959 -16.359 5.835 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.687 -16.315 5.473 1.00 0.00 H new ATOM 291 N TYR A 22 8.162 -10.483 2.630 1.00 0.00 N ATOM 292 CA TYR A 22 6.962 -10.951 1.947 1.00 0.00 C ATOM 293 C TYR A 22 6.820 -10.292 0.579 1.00 0.00 C ATOM 294 O TYR A 22 5.991 -10.697 -0.235 1.00 0.00 O ATOM 295 CB TYR A 22 5.722 -10.662 2.796 1.00 0.00 C ATOM 296 CG TYR A 22 5.590 -11.564 4.002 1.00 0.00 C ATOM 297 CD1 TYR A 22 5.483 -12.942 3.856 1.00 0.00 C ATOM 298 CD2 TYR A 22 5.572 -11.039 5.288 1.00 0.00 C ATOM 299 CE1 TYR A 22 5.361 -13.770 4.955 1.00 0.00 C ATOM 300 CE2 TYR A 22 5.453 -11.859 6.393 1.00 0.00 C ATOM 301 CZ TYR A 22 5.347 -13.224 6.222 1.00 0.00 C ATOM 302 OH TYR A 22 5.227 -14.044 7.320 1.00 0.00 O ATOM 0 H TYR A 22 8.040 -9.615 3.151 1.00 0.00 H new ATOM 0 HA TYR A 22 7.054 -12.028 1.803 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.755 -9.625 3.130 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.833 -10.769 2.174 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.495 -13.373 2.866 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.652 -9.971 5.426 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.277 -14.839 4.823 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.443 -11.434 7.386 1.00 0.00 H new ATOM 0 HH TYR A 22 5.627 -14.917 7.122 1.00 0.00 H new ATOM 312 N ARG A 23 7.637 -9.273 0.334 1.00 0.00 N ATOM 313 CA ARG A 23 7.604 -8.555 -0.935 1.00 0.00 C ATOM 314 C ARG A 23 7.446 -9.524 -2.103 1.00 0.00 C ATOM 315 O ARG A 23 6.530 -9.390 -2.914 1.00 0.00 O ATOM 316 CB ARG A 23 8.880 -7.730 -1.112 1.00 0.00 C ATOM 317 CG ARG A 23 8.840 -6.795 -2.310 1.00 0.00 C ATOM 318 CD ARG A 23 10.234 -6.523 -2.851 1.00 0.00 C ATOM 319 NE ARG A 23 10.203 -6.055 -4.234 1.00 0.00 N ATOM 320 CZ ARG A 23 11.236 -6.145 -5.064 1.00 0.00 C ATOM 321 NH1 ARG A 23 12.376 -6.683 -4.653 1.00 0.00 N ATOM 322 NH2 ARG A 23 11.131 -5.697 -6.309 1.00 0.00 N ATOM 0 H ARG A 23 8.330 -8.926 0.997 1.00 0.00 H new ATOM 0 HA ARG A 23 6.745 -7.884 -0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.051 -7.143 -0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.728 -8.406 -1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.223 -7.233 -3.095 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.370 -5.854 -2.023 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.726 -5.777 -2.227 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.831 -7.433 -2.790 1.00 0.00 H new ATOM 0 HE ARG A 23 9.341 -5.636 -4.582 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.461 -7.029 -3.697 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.168 -6.751 -5.293 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.256 -5.283 -6.630 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.925 -5.767 -6.945 1.00 0.00 H new ATOM 336 N ASP A 24 8.346 -10.498 -2.183 1.00 0.00 N ATOM 337 CA ASP A 24 8.307 -11.489 -3.252 1.00 0.00 C ATOM 338 C ASP A 24 6.884 -11.994 -3.472 1.00 0.00 C ATOM 339 O ASP A 24 6.486 -12.287 -4.600 1.00 0.00 O ATOM 340 CB ASP A 24 9.232 -12.662 -2.923 1.00 0.00 C ATOM 341 CG ASP A 24 10.640 -12.451 -3.443 1.00 0.00 C ATOM 342 OD1 ASP A 24 10.821 -12.442 -4.679 1.00 0.00 O ATOM 343 OD2 ASP A 24 11.563 -12.297 -2.615 1.00 0.00 O ATOM 0 H ASP A 24 9.111 -10.622 -1.520 1.00 0.00 H new ATOM 0 HA ASP A 24 8.651 -11.012 -4.170 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.264 -12.804 -1.843 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.822 -13.576 -3.353 1.00 0.00 H new ATOM 348 N HIS A 25 6.123 -12.096 -2.387 1.00 0.00 N ATOM 349 CA HIS A 25 4.744 -12.566 -2.462 1.00 0.00 C ATOM 350 C HIS A 25 3.885 -11.603 -3.275 1.00 0.00 C ATOM 351 O HIS A 25 3.319 -11.977 -4.304 1.00 0.00 O ATOM 352 CB HIS A 25 4.161 -12.727 -1.058 1.00 0.00 C ATOM 353 CG HIS A 25 4.965 -13.631 -0.175 1.00 0.00 C ATOM 354 ND1 HIS A 25 4.453 -14.779 0.393 1.00 0.00 N ATOM 355 CD2 HIS A 25 6.252 -13.552 0.235 1.00 0.00 C ATOM 356 CE1 HIS A 25 5.390 -15.366 1.115 1.00 0.00 C ATOM 357 NE2 HIS A 25 6.492 -14.642 1.036 1.00 0.00 N ATOM 0 H HIS A 25 6.438 -11.860 -1.446 1.00 0.00 H new ATOM 0 HA HIS A 25 4.743 -13.535 -2.961 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.088 -11.746 -0.589 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.147 -13.118 -1.137 1.00 0.00 H new ATOM 0 HD1 HIS A 25 3.499 -15.121 0.274 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.959 -12.776 -0.020 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.275 -16.282 1.675 1.00 0.00 H new ATOM 366 N PHE A 26 3.790 -10.363 -2.808 1.00 0.00 N ATOM 367 CA PHE A 26 2.998 -9.347 -3.491 1.00 0.00 C ATOM 368 C PHE A 26 3.268 -9.365 -4.993 1.00 0.00 C ATOM 369 O PHE A 26 2.345 -9.277 -5.802 1.00 0.00 O ATOM 370 CB PHE A 26 3.309 -7.961 -2.923 1.00 0.00 C ATOM 371 CG PHE A 26 2.552 -7.646 -1.664 1.00 0.00 C ATOM 372 CD1 PHE A 26 3.070 -7.986 -0.425 1.00 0.00 C ATOM 373 CD2 PHE A 26 1.323 -7.009 -1.720 1.00 0.00 C ATOM 374 CE1 PHE A 26 2.377 -7.698 0.735 1.00 0.00 C ATOM 375 CE2 PHE A 26 0.625 -6.717 -0.563 1.00 0.00 C ATOM 376 CZ PHE A 26 1.152 -7.063 0.666 1.00 0.00 C ATOM 0 H PHE A 26 4.252 -10.037 -1.959 1.00 0.00 H new ATOM 0 HA PHE A 26 1.944 -9.572 -3.326 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.378 -7.891 -2.722 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.076 -7.208 -3.676 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.027 -8.482 -0.365 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.906 -6.737 -2.678 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.792 -7.969 1.694 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.332 -6.219 -0.620 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.608 -6.838 1.571 1.00 0.00 H new ATOM 386 N ALA A 27 4.541 -9.480 -5.358 1.00 0.00 N ATOM 387 CA ALA A 27 4.934 -9.512 -6.761 1.00 0.00 C ATOM 388 C ALA A 27 4.247 -10.657 -7.497 1.00 0.00 C ATOM 389 O ALA A 27 3.971 -10.562 -8.693 1.00 0.00 O ATOM 390 CB ALA A 27 6.446 -9.634 -6.884 1.00 0.00 C ATOM 0 H ALA A 27 5.318 -9.553 -4.701 1.00 0.00 H new ATOM 0 HA ALA A 27 4.618 -8.576 -7.223 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.725 -9.657 -7.938 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.920 -8.779 -6.401 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.777 -10.553 -6.401 1.00 0.00 H new ATOM 396 N ALA A 28 3.975 -11.739 -6.776 1.00 0.00 N ATOM 397 CA ALA A 28 3.320 -12.902 -7.361 1.00 0.00 C ATOM 398 C ALA A 28 1.828 -12.651 -7.557 1.00 0.00 C ATOM 399 O ALA A 28 1.252 -13.036 -8.574 1.00 0.00 O ATOM 400 CB ALA A 28 3.540 -14.128 -6.487 1.00 0.00 C ATOM 0 H ALA A 28 4.198 -11.835 -5.785 1.00 0.00 H new ATOM 0 HA ALA A 28 3.764 -13.083 -8.340 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.045 -14.989 -6.937 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.608 -14.327 -6.402 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.124 -13.947 -5.496 1.00 0.00 H new ATOM 406 N GLY A 29 1.208 -12.003 -6.576 1.00 0.00 N ATOM 407 CA GLY A 29 -0.212 -11.713 -6.660 1.00 0.00 C ATOM 408 C GLY A 29 -0.523 -10.632 -7.676 1.00 0.00 C ATOM 409 O GLY A 29 -1.678 -10.242 -7.844 1.00 0.00 O ATOM 0 H GLY A 29 1.663 -11.674 -5.725 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.751 -12.623 -6.925 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.575 -11.402 -5.680 1.00 0.00 H new ATOM 413 N GLY A 30 0.511 -10.143 -8.354 1.00 0.00 N ATOM 414 CA GLY A 30 0.322 -9.103 -9.348 1.00 0.00 C ATOM 415 C GLY A 30 0.568 -7.716 -8.790 1.00 0.00 C ATOM 416 O GLY A 30 0.072 -6.725 -9.329 1.00 0.00 O ATOM 0 H GLY A 30 1.476 -10.449 -8.232 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.996 -9.279 -10.186 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.694 -9.159 -9.739 1.00 0.00 H new ATOM 420 N TYR A 31 1.333 -7.643 -7.707 1.00 0.00 N ATOM 421 CA TYR A 31 1.640 -6.366 -7.073 1.00 0.00 C ATOM 422 C TYR A 31 3.144 -6.110 -7.064 1.00 0.00 C ATOM 423 O TYR A 31 3.884 -6.716 -6.289 1.00 0.00 O ATOM 424 CB TYR A 31 1.099 -6.340 -5.643 1.00 0.00 C ATOM 425 CG TYR A 31 -0.404 -6.487 -5.561 1.00 0.00 C ATOM 426 CD1 TYR A 31 -1.233 -5.372 -5.590 1.00 0.00 C ATOM 427 CD2 TYR A 31 -0.994 -7.740 -5.454 1.00 0.00 C ATOM 428 CE1 TYR A 31 -2.606 -5.502 -5.515 1.00 0.00 C ATOM 429 CE2 TYR A 31 -2.367 -7.879 -5.381 1.00 0.00 C ATOM 430 CZ TYR A 31 -3.168 -6.757 -5.411 1.00 0.00 C ATOM 431 OH TYR A 31 -4.536 -6.891 -5.336 1.00 0.00 O ATOM 0 H TYR A 31 1.752 -8.453 -7.250 1.00 0.00 H new ATOM 0 HA TYR A 31 1.159 -5.577 -7.651 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.566 -7.143 -5.072 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.390 -5.402 -5.170 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.796 -4.388 -5.673 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.369 -8.620 -5.427 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.236 -4.625 -5.538 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.810 -8.861 -5.301 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.760 -7.612 -4.711 1.00 0.00 H new ATOM 441 N SER A 32 3.589 -5.207 -7.932 1.00 0.00 N ATOM 442 CA SER A 32 5.005 -4.872 -8.028 1.00 0.00 C ATOM 443 C SER A 32 5.258 -3.443 -7.557 1.00 0.00 C ATOM 444 O SER A 32 6.403 -3.035 -7.363 1.00 0.00 O ATOM 445 CB SER A 32 5.495 -5.042 -9.467 1.00 0.00 C ATOM 446 OG SER A 32 6.882 -5.329 -9.504 1.00 0.00 O ATOM 0 H SER A 32 2.990 -4.694 -8.579 1.00 0.00 H new ATOM 0 HA SER A 32 5.559 -5.552 -7.381 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.941 -5.847 -9.950 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.294 -4.132 -10.033 1.00 0.00 H new ATOM 0 HG SER A 32 7.170 -5.435 -10.435 1.00 0.00 H new ATOM 452 N SER A 33 4.180 -2.687 -7.376 1.00 0.00 N ATOM 453 CA SER A 33 4.284 -1.302 -6.933 1.00 0.00 C ATOM 454 C SER A 33 3.301 -1.019 -5.801 1.00 0.00 C ATOM 455 O SER A 33 2.459 -1.854 -5.472 1.00 0.00 O ATOM 456 CB SER A 33 4.023 -0.349 -8.100 1.00 0.00 C ATOM 457 OG SER A 33 4.984 -0.524 -9.126 1.00 0.00 O ATOM 0 H SER A 33 3.225 -3.010 -7.529 1.00 0.00 H new ATOM 0 HA SER A 33 5.296 -1.141 -6.562 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.024 -0.523 -8.500 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.049 0.681 -7.745 1.00 0.00 H new ATOM 0 HG SER A 33 4.794 0.096 -9.861 1.00 0.00 H new ATOM 463 N LEU A 34 3.415 0.165 -5.208 1.00 0.00 N ATOM 464 CA LEU A 34 2.537 0.560 -4.113 1.00 0.00 C ATOM 465 C LEU A 34 1.163 0.966 -4.636 1.00 0.00 C ATOM 466 O LEU A 34 0.145 0.727 -3.988 1.00 0.00 O ATOM 467 CB LEU A 34 3.158 1.716 -3.325 1.00 0.00 C ATOM 468 CG LEU A 34 4.166 1.300 -2.253 1.00 0.00 C ATOM 469 CD1 LEU A 34 3.494 1.221 -0.891 1.00 0.00 C ATOM 470 CD2 LEU A 34 4.806 -0.032 -2.612 1.00 0.00 C ATOM 0 H LEU A 34 4.107 0.868 -5.468 1.00 0.00 H new ATOM 0 HA LEU A 34 2.415 -0.298 -3.451 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.652 2.389 -4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.358 2.283 -2.849 1.00 0.00 H new ATOM 0 HG LEU A 34 4.950 2.056 -2.205 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.226 0.924 -0.141 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.083 2.197 -0.631 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.690 0.486 -0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.521 -0.313 -1.838 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.034 -0.798 -2.688 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.323 0.058 -3.567 1.00 0.00 H new ATOM 482 N GLY A 35 1.143 1.581 -5.814 1.00 0.00 N ATOM 483 CA GLY A 35 -0.111 2.012 -6.405 1.00 0.00 C ATOM 484 C GLY A 35 -1.191 0.953 -6.306 1.00 0.00 C ATOM 485 O GLY A 35 -2.322 1.245 -5.916 1.00 0.00 O ATOM 0 H GLY A 35 1.973 1.789 -6.370 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.450 2.921 -5.908 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.052 2.264 -7.453 1.00 0.00 H new ATOM 489 N MET A 36 -0.845 -0.279 -6.662 1.00 0.00 N ATOM 490 CA MET A 36 -1.795 -1.385 -6.612 1.00 0.00 C ATOM 491 C MET A 36 -1.942 -1.911 -5.188 1.00 0.00 C ATOM 492 O MET A 36 -3.019 -2.352 -4.786 1.00 0.00 O ATOM 493 CB MET A 36 -1.346 -2.514 -7.542 1.00 0.00 C ATOM 494 CG MET A 36 0.163 -2.614 -7.691 1.00 0.00 C ATOM 495 SD MET A 36 0.789 -1.654 -9.083 1.00 0.00 S ATOM 496 CE MET A 36 0.046 -2.529 -10.459 1.00 0.00 C ATOM 0 H MET A 36 0.086 -0.537 -6.988 1.00 0.00 H new ATOM 0 HA MET A 36 -2.764 -1.014 -6.945 1.00 0.00 H new ATOM 0 HB2 MET A 36 -1.729 -3.461 -7.162 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.791 -2.362 -8.525 1.00 0.00 H new ATOM 0 HG2 MET A 36 0.638 -2.268 -6.773 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.443 -3.659 -7.821 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.692 -2.448 -11.333 1.00 0.00 H new ATOM 0 HE2 MET A 36 -0.079 -3.580 -10.197 1.00 0.00 H new ATOM 0 HE3 MET A 36 -0.927 -2.093 -10.685 1.00 0.00 H new ATOM 506 N VAL A 37 -0.852 -1.863 -4.429 1.00 0.00 N ATOM 507 CA VAL A 37 -0.859 -2.334 -3.049 1.00 0.00 C ATOM 508 C VAL A 37 -1.926 -1.616 -2.229 1.00 0.00 C ATOM 509 O VAL A 37 -2.529 -2.200 -1.329 1.00 0.00 O ATOM 510 CB VAL A 37 0.512 -2.130 -2.378 1.00 0.00 C ATOM 511 CG1 VAL A 37 0.393 -2.265 -0.868 1.00 0.00 C ATOM 512 CG2 VAL A 37 1.528 -3.118 -2.932 1.00 0.00 C ATOM 0 H VAL A 37 0.048 -1.502 -4.747 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.084 -3.400 -3.080 1.00 0.00 H new ATOM 0 HB VAL A 37 0.860 -1.122 -2.602 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.372 -2.118 -0.411 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.301 -1.515 -0.489 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.023 -3.260 -0.620 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.491 -2.960 -2.447 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.188 -4.136 -2.740 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.634 -2.967 -4.006 1.00 0.00 H new ATOM 522 N LEU A 38 -2.153 -0.346 -2.547 1.00 0.00 N ATOM 523 CA LEU A 38 -3.148 0.452 -1.840 1.00 0.00 C ATOM 524 C LEU A 38 -4.559 0.092 -2.294 1.00 0.00 C ATOM 525 O LEU A 38 -5.541 0.650 -1.807 1.00 0.00 O ATOM 526 CB LEU A 38 -2.891 1.944 -2.069 1.00 0.00 C ATOM 527 CG LEU A 38 -1.749 2.537 -1.244 1.00 0.00 C ATOM 528 CD1 LEU A 38 -1.782 1.999 0.178 1.00 0.00 C ATOM 529 CD2 LEU A 38 -0.409 2.239 -1.897 1.00 0.00 C ATOM 0 H LEU A 38 -1.662 0.152 -3.289 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.062 0.234 -0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.676 2.102 -3.126 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.805 2.493 -1.844 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.879 3.619 -1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.962 2.432 0.750 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.730 2.264 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.678 0.914 0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.392 2.669 -1.296 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.271 1.160 -1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.386 2.674 -2.896 1.00 0.00 H new ATOM 541 N ARG A 39 -4.650 -0.846 -3.232 1.00 0.00 N ATOM 542 CA ARG A 39 -5.940 -1.280 -3.754 1.00 0.00 C ATOM 543 C ARG A 39 -6.335 -2.633 -3.170 1.00 0.00 C ATOM 544 O ARG A 39 -7.504 -3.017 -3.203 1.00 0.00 O ATOM 545 CB ARG A 39 -5.893 -1.367 -5.281 1.00 0.00 C ATOM 546 CG ARG A 39 -5.137 -0.221 -5.933 1.00 0.00 C ATOM 547 CD ARG A 39 -6.061 0.942 -6.261 1.00 0.00 C ATOM 548 NE ARG A 39 -5.318 2.149 -6.610 1.00 0.00 N ATOM 549 CZ ARG A 39 -4.866 2.406 -7.832 1.00 0.00 C ATOM 550 NH1 ARG A 39 -5.081 1.545 -8.817 1.00 0.00 N ATOM 551 NH2 ARG A 39 -4.198 3.528 -8.072 1.00 0.00 N ATOM 0 H ARG A 39 -3.846 -1.319 -3.645 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.689 -0.544 -3.461 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.426 -2.309 -5.569 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.912 -1.385 -5.667 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.345 0.119 -5.266 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.656 -0.574 -6.846 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.712 0.665 -7.090 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.704 1.147 -5.405 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.136 2.832 -5.875 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.595 0.682 -8.637 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.733 1.745 -9.755 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.031 4.194 -7.317 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.851 3.724 -9.011 1.00 0.00 H new ATOM 565 N MET A 40 -5.353 -3.351 -2.635 1.00 0.00 N ATOM 566 CA MET A 40 -5.598 -4.660 -2.042 1.00 0.00 C ATOM 567 C MET A 40 -5.832 -4.542 -0.539 1.00 0.00 C ATOM 568 O MET A 40 -5.701 -3.462 0.035 1.00 0.00 O ATOM 569 CB MET A 40 -4.420 -5.596 -2.315 1.00 0.00 C ATOM 570 CG MET A 40 -3.093 -4.872 -2.474 1.00 0.00 C ATOM 571 SD MET A 40 -1.716 -6.000 -2.765 1.00 0.00 S ATOM 572 CE MET A 40 -2.159 -7.360 -1.686 1.00 0.00 C ATOM 0 H MET A 40 -4.380 -3.048 -2.600 1.00 0.00 H new ATOM 0 HA MET A 40 -6.496 -5.075 -2.499 1.00 0.00 H new ATOM 0 HB2 MET A 40 -4.338 -6.312 -1.497 1.00 0.00 H new ATOM 0 HB3 MET A 40 -4.623 -6.168 -3.220 1.00 0.00 H new ATOM 0 HG2 MET A 40 -3.164 -4.170 -3.305 1.00 0.00 H new ATOM 0 HG3 MET A 40 -2.894 -4.286 -1.577 1.00 0.00 H new ATOM 0 HE1 MET A 40 -1.351 -8.092 -1.673 1.00 0.00 H new ATOM 0 HE2 MET A 40 -2.325 -6.984 -0.676 1.00 0.00 H new ATOM 0 HE3 MET A 40 -3.071 -7.832 -2.052 1.00 0.00 H new ATOM 582 N ASN A 41 -6.178 -5.659 0.091 1.00 0.00 N ATOM 583 CA ASN A 41 -6.430 -5.680 1.528 1.00 0.00 C ATOM 584 C ASN A 41 -6.338 -7.100 2.076 1.00 0.00 C ATOM 585 O ASN A 41 -6.080 -8.047 1.334 1.00 0.00 O ATOM 586 CB ASN A 41 -7.810 -5.092 1.833 1.00 0.00 C ATOM 587 CG ASN A 41 -7.954 -4.678 3.284 1.00 0.00 C ATOM 588 OD1 ASN A 41 -6.964 -4.423 3.970 1.00 0.00 O ATOM 589 ND2 ASN A 41 -9.192 -4.610 3.760 1.00 0.00 N ATOM 0 H ASN A 41 -6.291 -6.562 -0.370 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.667 -5.072 2.014 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.983 -4.227 1.192 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.577 -5.827 1.590 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.351 -4.338 4.730 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.984 -4.830 3.156 1.00 0.00 H new ATOM 596 N ALA A 42 -6.551 -7.240 3.380 1.00 0.00 N ATOM 597 CA ALA A 42 -6.494 -8.545 4.028 1.00 0.00 C ATOM 598 C ALA A 42 -6.976 -9.645 3.089 1.00 0.00 C ATOM 599 O ALA A 42 -6.416 -10.741 3.064 1.00 0.00 O ATOM 600 CB ALA A 42 -7.323 -8.537 5.304 1.00 0.00 C ATOM 0 H ALA A 42 -6.765 -6.466 4.009 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.455 -8.751 4.284 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.272 -9.517 5.777 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.932 -7.783 5.987 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.360 -8.305 5.063 1.00 0.00 H new ATOM 606 N GLN A 43 -8.017 -9.346 2.319 1.00 0.00 N ATOM 607 CA GLN A 43 -8.575 -10.312 1.379 1.00 0.00 C ATOM 608 C GLN A 43 -7.518 -10.771 0.380 1.00 0.00 C ATOM 609 O GLN A 43 -7.279 -11.968 0.220 1.00 0.00 O ATOM 610 CB GLN A 43 -9.766 -9.704 0.637 1.00 0.00 C ATOM 611 CG GLN A 43 -11.098 -9.932 1.333 1.00 0.00 C ATOM 612 CD GLN A 43 -12.222 -9.117 0.725 1.00 0.00 C ATOM 613 OE1 GLN A 43 -12.019 -8.384 -0.244 1.00 0.00 O ATOM 614 NE2 GLN A 43 -13.416 -9.240 1.291 1.00 0.00 N ATOM 0 H GLN A 43 -8.491 -8.443 2.327 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.914 -11.179 1.946 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.604 -8.632 0.523 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.813 -10.127 -0.366 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -11.353 -10.990 1.282 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -11.000 -9.678 2.388 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -13.539 -9.859 2.092 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.211 -8.716 0.925 1.00 0.00 H new ATOM 623 N ASP A 44 -6.888 -9.812 -0.290 1.00 0.00 N ATOM 624 CA ASP A 44 -5.856 -10.118 -1.274 1.00 0.00 C ATOM 625 C ASP A 44 -4.560 -10.538 -0.589 1.00 0.00 C ATOM 626 O ASP A 44 -3.924 -11.516 -0.985 1.00 0.00 O ATOM 627 CB ASP A 44 -5.603 -8.906 -2.172 1.00 0.00 C ATOM 628 CG ASP A 44 -6.617 -8.796 -3.295 1.00 0.00 C ATOM 629 OD1 ASP A 44 -7.209 -9.832 -3.664 1.00 0.00 O ATOM 630 OD2 ASP A 44 -6.819 -7.674 -3.803 1.00 0.00 O ATOM 0 H ASP A 44 -7.074 -8.816 -0.170 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.207 -10.948 -1.887 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.633 -7.998 -1.569 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.601 -8.974 -2.596 1.00 0.00 H new ATOM 635 N VAL A 45 -4.172 -9.793 0.441 1.00 0.00 N ATOM 636 CA VAL A 45 -2.951 -10.087 1.182 1.00 0.00 C ATOM 637 C VAL A 45 -2.901 -11.553 1.597 1.00 0.00 C ATOM 638 O VAL A 45 -1.936 -12.259 1.304 1.00 0.00 O ATOM 639 CB VAL A 45 -2.830 -9.205 2.439 1.00 0.00 C ATOM 640 CG1 VAL A 45 -1.531 -9.497 3.174 1.00 0.00 C ATOM 641 CG2 VAL A 45 -2.922 -7.733 2.066 1.00 0.00 C ATOM 0 H VAL A 45 -4.686 -8.981 0.782 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.116 -9.871 0.515 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.658 -9.440 3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.464 -8.864 4.059 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.510 -10.545 3.474 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.687 -9.292 2.516 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.835 -7.124 2.965 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.116 -7.481 1.377 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.882 -7.538 1.588 1.00 0.00 H new ATOM 651 N ARG A 46 -3.948 -12.005 2.281 1.00 0.00 N ATOM 652 CA ARG A 46 -4.023 -13.388 2.737 1.00 0.00 C ATOM 653 C ARG A 46 -3.550 -14.347 1.648 1.00 0.00 C ATOM 654 O ARG A 46 -2.826 -15.304 1.921 1.00 0.00 O ATOM 655 CB ARG A 46 -5.454 -13.734 3.150 1.00 0.00 C ATOM 656 CG ARG A 46 -5.534 -14.746 4.281 1.00 0.00 C ATOM 657 CD ARG A 46 -5.046 -16.117 3.838 1.00 0.00 C ATOM 658 NE ARG A 46 -5.753 -16.592 2.651 1.00 0.00 N ATOM 659 CZ ARG A 46 -7.018 -16.996 2.663 1.00 0.00 C ATOM 660 NH1 ARG A 46 -7.712 -16.982 3.792 1.00 0.00 N ATOM 661 NH2 ARG A 46 -7.592 -17.415 1.542 1.00 0.00 N ATOM 0 H ARG A 46 -4.755 -11.434 2.531 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.367 -13.495 3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.966 -12.821 3.454 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.988 -14.126 2.285 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.935 -14.400 5.123 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.563 -14.821 4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.977 -16.071 3.629 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.182 -16.830 4.651 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.248 -16.615 1.765 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.275 -16.660 4.655 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.683 -17.293 3.797 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.061 -17.427 0.671 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.564 -17.725 1.552 1.00 0.00 H new ATOM 675 N ALA A 47 -3.965 -14.082 0.414 1.00 0.00 N ATOM 676 CA ALA A 47 -3.584 -14.920 -0.716 1.00 0.00 C ATOM 677 C ALA A 47 -2.070 -14.933 -0.903 1.00 0.00 C ATOM 678 O ALA A 47 -1.492 -15.948 -1.293 1.00 0.00 O ATOM 679 CB ALA A 47 -4.270 -14.438 -1.986 1.00 0.00 C ATOM 0 H ALA A 47 -4.565 -13.294 0.171 1.00 0.00 H new ATOM 0 HA ALA A 47 -3.907 -15.940 -0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.976 -15.073 -2.822 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.351 -14.486 -1.856 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.975 -13.409 -2.191 1.00 0.00 H new ATOM 685 N LEU A 48 -1.434 -13.801 -0.624 1.00 0.00 N ATOM 686 CA LEU A 48 0.013 -13.682 -0.762 1.00 0.00 C ATOM 687 C LEU A 48 0.729 -14.707 0.111 1.00 0.00 C ATOM 688 O LEU A 48 1.825 -15.160 -0.216 1.00 0.00 O ATOM 689 CB LEU A 48 0.467 -12.269 -0.388 1.00 0.00 C ATOM 690 CG LEU A 48 -0.106 -11.153 -1.261 1.00 0.00 C ATOM 691 CD1 LEU A 48 0.477 -9.807 -0.859 1.00 0.00 C ATOM 692 CD2 LEU A 48 0.164 -11.434 -2.731 1.00 0.00 C ATOM 0 H LEU A 48 -1.898 -12.952 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 48 0.271 -13.876 -1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.190 -12.077 0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.555 -12.228 -0.440 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.185 -11.118 -1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.057 -9.025 -1.492 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.232 -9.601 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.560 -9.829 -0.980 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.251 -10.629 -3.338 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.239 -11.497 -2.898 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.303 -12.378 -3.013 1.00 0.00 H new ATOM 704 N GLY A 49 0.100 -15.069 1.225 1.00 0.00 N ATOM 705 CA GLY A 49 0.691 -16.038 2.129 1.00 0.00 C ATOM 706 C GLY A 49 0.863 -15.492 3.533 1.00 0.00 C ATOM 707 O GLY A 49 1.042 -16.253 4.484 1.00 0.00 O ATOM 0 H GLY A 49 -0.808 -14.708 1.517 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.063 -16.928 2.163 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.662 -16.347 1.741 1.00 0.00 H new ATOM 711 N ILE A 50 0.810 -14.171 3.662 1.00 0.00 N ATOM 712 CA ILE A 50 0.961 -13.524 4.960 1.00 0.00 C ATOM 713 C ILE A 50 -0.336 -13.584 5.759 1.00 0.00 C ATOM 714 O ILE A 50 -1.273 -12.828 5.500 1.00 0.00 O ATOM 715 CB ILE A 50 1.391 -12.053 4.809 1.00 0.00 C ATOM 716 CG1 ILE A 50 2.483 -11.925 3.745 1.00 0.00 C ATOM 717 CG2 ILE A 50 1.876 -11.504 6.143 1.00 0.00 C ATOM 718 CD1 ILE A 50 1.943 -11.728 2.346 1.00 0.00 C ATOM 0 H ILE A 50 0.664 -13.528 2.884 1.00 0.00 H new ATOM 0 HA ILE A 50 1.739 -14.068 5.495 1.00 0.00 H new ATOM 0 HB ILE A 50 0.529 -11.468 4.489 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.129 -11.084 3.998 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.104 -12.821 3.763 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.177 -10.463 6.021 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.072 -11.566 6.876 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.728 -12.089 6.489 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.773 -11.645 1.644 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.320 -12.580 2.073 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.346 -10.817 2.311 1.00 0.00 H new ATOM 730 N THR A 51 -0.384 -14.487 6.733 1.00 0.00 N ATOM 731 CA THR A 51 -1.566 -14.645 7.571 1.00 0.00 C ATOM 732 C THR A 51 -1.238 -14.393 9.038 1.00 0.00 C ATOM 733 O THR A 51 -2.121 -14.084 9.838 1.00 0.00 O ATOM 734 CB THR A 51 -2.172 -16.054 7.427 1.00 0.00 C ATOM 735 OG1 THR A 51 -1.227 -17.040 7.856 1.00 0.00 O ATOM 736 CG2 THR A 51 -2.576 -16.325 5.986 1.00 0.00 C ATOM 0 H THR A 51 0.382 -15.120 6.961 1.00 0.00 H new ATOM 0 HA THR A 51 -2.294 -13.908 7.233 1.00 0.00 H new ATOM 0 HB THR A 51 -3.062 -16.108 8.053 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.621 -17.933 7.763 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.001 -17.326 5.909 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.318 -15.591 5.672 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.699 -16.253 5.343 1.00 0.00 H new ATOM 744 N LEU A 52 0.038 -14.527 9.385 1.00 0.00 N ATOM 745 CA LEU A 52 0.483 -14.312 10.758 1.00 0.00 C ATOM 746 C LEU A 52 -0.041 -12.986 11.299 1.00 0.00 C ATOM 747 O LEU A 52 0.470 -11.920 10.958 1.00 0.00 O ATOM 748 CB LEU A 52 2.011 -14.339 10.830 1.00 0.00 C ATOM 749 CG LEU A 52 2.624 -15.718 11.071 1.00 0.00 C ATOM 750 CD1 LEU A 52 2.896 -16.420 9.750 1.00 0.00 C ATOM 751 CD2 LEU A 52 3.903 -15.598 11.885 1.00 0.00 C ATOM 0 H LEU A 52 0.782 -14.783 8.736 1.00 0.00 H new ATOM 0 HA LEU A 52 0.083 -15.117 11.374 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.410 -13.939 9.898 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.334 -13.670 11.628 1.00 0.00 H new ATOM 0 HG LEU A 52 1.911 -16.317 11.637 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.332 -17.400 9.942 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.961 -16.540 9.202 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.590 -15.824 9.157 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.326 -16.590 12.047 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.621 -14.981 11.345 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.680 -15.137 12.847 1.00 0.00 H new ATOM 763 N MET A 53 -1.064 -13.061 12.144 1.00 0.00 N ATOM 764 CA MET A 53 -1.657 -11.866 12.734 1.00 0.00 C ATOM 765 C MET A 53 -0.599 -10.793 12.966 1.00 0.00 C ATOM 766 O MET A 53 -0.747 -9.655 12.522 1.00 0.00 O ATOM 767 CB MET A 53 -2.348 -12.212 14.054 1.00 0.00 C ATOM 768 CG MET A 53 -3.466 -13.231 13.906 1.00 0.00 C ATOM 769 SD MET A 53 -4.961 -12.523 13.188 1.00 0.00 S ATOM 770 CE MET A 53 -4.682 -12.835 11.447 1.00 0.00 C ATOM 0 H MET A 53 -1.500 -13.936 12.436 1.00 0.00 H new ATOM 0 HA MET A 53 -2.398 -11.476 12.036 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.606 -12.598 14.753 1.00 0.00 H new ATOM 0 HB3 MET A 53 -2.754 -11.300 14.492 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.122 -14.054 13.280 1.00 0.00 H new ATOM 0 HG3 MET A 53 -3.701 -13.651 14.884 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.627 -13.089 10.967 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.266 -11.942 10.979 1.00 0.00 H new ATOM 0 HE3 MET A 53 -3.983 -13.663 11.333 1.00 0.00 H new ATOM 780 N GLY A 54 0.470 -11.162 13.666 1.00 0.00 N ATOM 781 CA GLY A 54 1.536 -10.218 13.946 1.00 0.00 C ATOM 782 C GLY A 54 2.025 -9.509 12.698 1.00 0.00 C ATOM 783 O GLY A 54 2.255 -8.300 12.713 1.00 0.00 O ATOM 0 H GLY A 54 0.616 -12.098 14.044 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.183 -9.479 14.665 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.370 -10.744 14.412 1.00 0.00 H new ATOM 787 N HIS A 55 2.185 -10.263 11.615 1.00 0.00 N ATOM 788 CA HIS A 55 2.651 -9.700 10.354 1.00 0.00 C ATOM 789 C HIS A 55 1.501 -9.047 9.593 1.00 0.00 C ATOM 790 O HIS A 55 1.529 -7.848 9.317 1.00 0.00 O ATOM 791 CB HIS A 55 3.296 -10.786 9.492 1.00 0.00 C ATOM 792 CG HIS A 55 4.354 -11.568 10.208 1.00 0.00 C ATOM 793 ND1 HIS A 55 5.125 -12.530 9.591 1.00 0.00 N ATOM 794 CD2 HIS A 55 4.768 -11.525 11.496 1.00 0.00 C ATOM 795 CE1 HIS A 55 5.967 -13.046 10.469 1.00 0.00 C ATOM 796 NE2 HIS A 55 5.771 -12.452 11.633 1.00 0.00 N ATOM 0 H HIS A 55 1.999 -11.265 11.586 1.00 0.00 H new ATOM 0 HA HIS A 55 3.395 -8.936 10.579 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.522 -11.470 9.145 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.733 -10.324 8.607 1.00 0.00 H new ATOM 0 HD1 HIS A 55 5.056 -12.801 8.610 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.381 -10.881 12.272 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.692 -13.821 10.269 1.00 0.00 H new ATOM 805 N GLN A 56 0.492 -9.844 9.257 1.00 0.00 N ATOM 806 CA GLN A 56 -0.667 -9.343 8.526 1.00 0.00 C ATOM 807 C GLN A 56 -1.024 -7.930 8.975 1.00 0.00 C ATOM 808 O GLN A 56 -1.470 -7.107 8.176 1.00 0.00 O ATOM 809 CB GLN A 56 -1.864 -10.273 8.728 1.00 0.00 C ATOM 810 CG GLN A 56 -1.978 -11.357 7.668 1.00 0.00 C ATOM 811 CD GLN A 56 -3.391 -11.887 7.525 1.00 0.00 C ATOM 812 OE1 GLN A 56 -4.193 -11.809 8.456 1.00 0.00 O ATOM 813 NE2 GLN A 56 -3.704 -12.431 6.354 1.00 0.00 N ATOM 0 H GLN A 56 0.453 -10.839 9.479 1.00 0.00 H new ATOM 0 HA GLN A 56 -0.413 -9.314 7.466 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.787 -10.742 9.709 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -2.778 -9.680 8.729 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.645 -10.959 6.710 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.309 -12.180 7.922 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -3.008 -12.475 5.610 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.640 -12.805 6.199 1.00 0.00 H new ATOM 822 N LYS A 57 -0.825 -7.655 10.260 1.00 0.00 N ATOM 823 CA LYS A 57 -1.125 -6.341 10.817 1.00 0.00 C ATOM 824 C LYS A 57 -0.155 -5.291 10.285 1.00 0.00 C ATOM 825 O LYS A 57 -0.565 -4.211 9.860 1.00 0.00 O ATOM 826 CB LYS A 57 -1.059 -6.385 12.345 1.00 0.00 C ATOM 827 CG LYS A 57 -2.297 -6.984 12.990 1.00 0.00 C ATOM 828 CD LYS A 57 -2.507 -6.448 14.397 1.00 0.00 C ATOM 829 CE LYS A 57 -3.728 -7.073 15.054 1.00 0.00 C ATOM 830 NZ LYS A 57 -3.450 -8.451 15.544 1.00 0.00 N ATOM 0 H LYS A 57 -0.457 -8.325 10.935 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.134 -6.066 10.511 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.186 -6.964 12.646 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.916 -5.373 12.723 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.172 -6.759 12.380 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.202 -8.069 13.023 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.623 -6.652 15.001 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.626 -5.365 14.361 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.051 -6.449 15.888 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.551 -7.101 14.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.307 -8.842 15.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.166 -9.053 14.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.682 -8.422 16.245 1.00 0.00 H new ATOM 844 N LYS A 58 1.133 -5.615 10.312 1.00 0.00 N ATOM 845 CA LYS A 58 2.162 -4.701 9.830 1.00 0.00 C ATOM 846 C LYS A 58 1.896 -4.294 8.384 1.00 0.00 C ATOM 847 O LYS A 58 1.666 -3.120 8.093 1.00 0.00 O ATOM 848 CB LYS A 58 3.543 -5.351 9.942 1.00 0.00 C ATOM 849 CG LYS A 58 4.223 -5.110 11.279 1.00 0.00 C ATOM 850 CD LYS A 58 3.444 -5.738 12.422 1.00 0.00 C ATOM 851 CE LYS A 58 3.606 -4.945 13.710 1.00 0.00 C ATOM 852 NZ LYS A 58 4.767 -5.420 14.512 1.00 0.00 N ATOM 0 H LYS A 58 1.490 -6.504 10.663 1.00 0.00 H new ATOM 0 HA LYS A 58 2.136 -3.806 10.451 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.444 -6.425 9.783 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.181 -4.968 9.145 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.232 -5.523 11.255 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.321 -4.038 11.450 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.388 -5.792 12.157 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.786 -6.761 12.578 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.737 -3.889 13.472 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.696 -5.028 14.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.843 -4.854 15.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.631 -6.421 14.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.639 -5.317 13.955 1.00 0.00 H new ATOM 866 N ILE A 59 1.927 -5.271 7.485 1.00 0.00 N ATOM 867 CA ILE A 59 1.686 -5.014 6.070 1.00 0.00 C ATOM 868 C ILE A 59 0.417 -4.193 5.869 1.00 0.00 C ATOM 869 O ILE A 59 0.476 -3.020 5.501 1.00 0.00 O ATOM 870 CB ILE A 59 1.567 -6.326 5.272 1.00 0.00 C ATOM 871 CG1 ILE A 59 2.881 -7.108 5.335 1.00 0.00 C ATOM 872 CG2 ILE A 59 1.186 -6.035 3.828 1.00 0.00 C ATOM 873 CD1 ILE A 59 2.803 -8.472 4.686 1.00 0.00 C ATOM 0 H ILE A 59 2.116 -6.248 7.710 1.00 0.00 H new ATOM 0 HA ILE A 59 2.543 -4.450 5.701 1.00 0.00 H new ATOM 0 HB ILE A 59 0.782 -6.936 5.719 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.664 -6.527 4.848 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.174 -7.227 6.378 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.106 -6.972 3.277 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.228 -5.516 3.802 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.951 -5.409 3.369 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.769 -8.970 4.768 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.043 -9.071 5.188 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.540 -8.360 3.634 1.00 0.00 H new ATOM 885 N LEU A 60 -0.730 -4.817 6.114 1.00 0.00 N ATOM 886 CA LEU A 60 -2.015 -4.143 5.962 1.00 0.00 C ATOM 887 C LEU A 60 -2.040 -2.836 6.747 1.00 0.00 C ATOM 888 O LEU A 60 -2.221 -1.760 6.177 1.00 0.00 O ATOM 889 CB LEU A 60 -3.151 -5.055 6.431 1.00 0.00 C ATOM 890 CG LEU A 60 -3.632 -6.073 5.397 1.00 0.00 C ATOM 891 CD1 LEU A 60 -3.959 -5.384 4.081 1.00 0.00 C ATOM 892 CD2 LEU A 60 -2.585 -7.156 5.187 1.00 0.00 C ATOM 0 H LEU A 60 -0.797 -5.788 6.419 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.154 -3.914 4.906 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.822 -5.592 7.321 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.996 -4.434 6.728 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.541 -6.542 5.774 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.300 -6.125 3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.745 -4.646 4.242 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.067 -4.887 3.699 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.945 -7.872 4.448 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.659 -6.703 4.833 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.400 -7.671 6.130 1.00 0.00 H new ATOM 904 N GLY A 61 -1.857 -2.936 8.060 1.00 0.00 N ATOM 905 CA GLY A 61 -1.862 -1.755 8.902 1.00 0.00 C ATOM 906 C GLY A 61 -1.143 -0.583 8.263 1.00 0.00 C ATOM 907 O GLY A 61 -1.557 0.566 8.415 1.00 0.00 O ATOM 0 H GLY A 61 -1.705 -3.815 8.555 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.892 -1.471 9.118 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.390 -1.991 9.856 1.00 0.00 H new ATOM 911 N SER A 62 -0.062 -0.874 7.546 1.00 0.00 N ATOM 912 CA SER A 62 0.719 0.165 6.886 1.00 0.00 C ATOM 913 C SER A 62 0.034 0.627 5.604 1.00 0.00 C ATOM 914 O SER A 62 0.070 1.809 5.260 1.00 0.00 O ATOM 915 CB SER A 62 2.125 -0.349 6.570 1.00 0.00 C ATOM 916 OG SER A 62 3.022 -0.065 7.630 1.00 0.00 O ATOM 0 H SER A 62 0.292 -1.820 7.408 1.00 0.00 H new ATOM 0 HA SER A 62 0.794 1.015 7.564 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.092 -1.424 6.396 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.486 0.112 5.651 1.00 0.00 H new ATOM 0 HG SER A 62 3.887 0.210 7.261 1.00 0.00 H new ATOM 922 N ILE A 63 -0.588 -0.313 4.901 1.00 0.00 N ATOM 923 CA ILE A 63 -1.283 -0.002 3.657 1.00 0.00 C ATOM 924 C ILE A 63 -2.484 0.903 3.909 1.00 0.00 C ATOM 925 O ILE A 63 -2.629 1.948 3.275 1.00 0.00 O ATOM 926 CB ILE A 63 -1.759 -1.281 2.944 1.00 0.00 C ATOM 927 CG1 ILE A 63 -0.566 -2.037 2.355 1.00 0.00 C ATOM 928 CG2 ILE A 63 -2.765 -0.937 1.856 1.00 0.00 C ATOM 929 CD1 ILE A 63 -0.934 -3.381 1.766 1.00 0.00 C ATOM 0 H ILE A 63 -0.625 -1.296 5.171 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.569 0.517 3.018 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.249 -1.926 3.674 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -0.104 -1.424 1.581 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.182 -2.183 3.134 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.092 -1.851 1.361 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.625 -0.437 2.301 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.299 -0.276 1.126 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.040 -3.861 1.367 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.369 -4.012 2.542 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.659 -3.241 0.964 1.00 0.00 H new ATOM 941 N GLN A 64 -3.340 0.496 4.841 1.00 0.00 N ATOM 942 CA GLN A 64 -4.528 1.271 5.177 1.00 0.00 C ATOM 943 C GLN A 64 -4.170 2.732 5.431 1.00 0.00 C ATOM 944 O GLN A 64 -4.901 3.640 5.034 1.00 0.00 O ATOM 945 CB GLN A 64 -5.216 0.681 6.410 1.00 0.00 C ATOM 946 CG GLN A 64 -4.763 1.308 7.718 1.00 0.00 C ATOM 947 CD GLN A 64 -5.564 0.818 8.908 1.00 0.00 C ATOM 948 OE1 GLN A 64 -6.439 -0.038 8.772 1.00 0.00 O ATOM 949 NE2 GLN A 64 -5.268 1.359 10.084 1.00 0.00 N ATOM 0 H GLN A 64 -3.233 -0.366 5.376 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.213 1.225 4.330 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.294 0.808 6.310 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.023 -0.391 6.445 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -3.708 1.084 7.878 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -4.852 2.392 7.647 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -4.535 2.065 10.150 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -5.773 1.068 10.921 1.00 0.00 H new ATOM 958 N THR A 65 -3.040 2.953 6.096 1.00 0.00 N ATOM 959 CA THR A 65 -2.586 4.303 6.404 1.00 0.00 C ATOM 960 C THR A 65 -1.852 4.920 5.220 1.00 0.00 C ATOM 961 O THR A 65 -1.786 6.142 5.086 1.00 0.00 O ATOM 962 CB THR A 65 -1.658 4.317 7.633 1.00 0.00 C ATOM 963 OG1 THR A 65 -1.464 5.662 8.086 1.00 0.00 O ATOM 964 CG2 THR A 65 -0.313 3.689 7.302 1.00 0.00 C ATOM 0 H THR A 65 -2.423 2.214 6.432 1.00 0.00 H new ATOM 0 HA THR A 65 -3.476 4.893 6.623 1.00 0.00 H new ATOM 0 HB THR A 65 -2.129 3.733 8.423 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.874 5.662 8.869 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.326 3.710 8.185 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.461 2.656 6.986 1.00 0.00 H new ATOM 0 HG23 THR A 65 0.162 4.250 6.497 1.00 0.00 H new ATOM 972 N MET A 66 -1.302 4.068 4.361 1.00 0.00 N ATOM 973 CA MET A 66 -0.574 4.531 3.186 1.00 0.00 C ATOM 974 C MET A 66 -1.531 5.086 2.136 1.00 0.00 C ATOM 975 O MET A 66 -1.171 5.970 1.359 1.00 0.00 O ATOM 976 CB MET A 66 0.251 3.389 2.588 1.00 0.00 C ATOM 977 CG MET A 66 1.665 3.307 3.139 1.00 0.00 C ATOM 978 SD MET A 66 2.780 2.390 2.058 1.00 0.00 S ATOM 979 CE MET A 66 1.883 0.850 1.875 1.00 0.00 C ATOM 0 H MET A 66 -1.347 3.053 4.457 1.00 0.00 H new ATOM 0 HA MET A 66 0.098 5.331 3.498 1.00 0.00 H new ATOM 0 HB2 MET A 66 -0.259 2.445 2.778 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.298 3.514 1.506 1.00 0.00 H new ATOM 0 HG2 MET A 66 2.053 4.315 3.284 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.642 2.830 4.119 1.00 0.00 H new ATOM 0 HE1 MET A 66 2.471 0.156 1.275 1.00 0.00 H new ATOM 0 HE2 MET A 66 1.701 0.416 2.858 1.00 0.00 H new ATOM 0 HE3 MET A 66 0.930 1.040 1.381 1.00 0.00 H new