USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 485 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 ASN : amide:sc= -0.966 K(o=-1.3,f=2.3) USER MOD Set 1.2: A 58 SER OG : rot -69:sc= -0.296 USER MOD Set 2.1: A 28 TYR OH : rot -24:sc= 0.722 USER MOD Set 2.2: A 30 HIS : no HD1:sc= 1.06 K(o=3,f=-4.5) USER MOD Set 2.3: A 33 LYS NZ :NH3+ 166:sc= 1.24 (180deg=-0.0931) USER MOD Single : A 4 ASN : amide:sc= 0.937 K(o=0.94,f=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.884 K(o=0.88,f=-0.032) USER MOD Single : A 26 ASN : amide:sc= -0.0199 X(o=-0.02,f=0) USER MOD Single : A 36 ASN : amide:sc= -1.44! X(o=-1.4!,f=-1.2) USER MOD Single : A 41 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0242) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 26:sc= 0.924 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -0.0234 K(o=-0.023,f=-1.3!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N ASN A 4 -1.304 5.801 7.536 1.00 0.00 N ATOM 48 CA ASN A 4 -1.721 4.439 7.846 1.00 0.00 C ATOM 49 C ASN A 4 -2.978 4.064 7.069 1.00 0.00 C ATOM 50 O ASN A 4 -3.810 4.920 6.763 1.00 0.00 O ATOM 51 CB ASN A 4 -1.946 4.251 9.335 1.00 0.00 C ATOM 52 CG ASN A 4 -0.721 4.508 10.169 1.00 0.00 C ATOM 53 OD1 ASN A 4 -0.592 5.554 10.813 1.00 0.00 O ATOM 54 ND2 ASN A 4 0.212 3.593 10.097 1.00 0.00 N ATOM 0 HA ASN A 4 -0.913 3.774 7.541 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -2.743 4.920 9.660 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -2.291 3.233 9.516 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.096 3.727 10.587 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.055 2.746 9.551 1.00 0.00 H new ATOM 61 N GLY A 5 -3.113 2.780 6.753 1.00 0.00 N ATOM 62 CA GLY A 5 -4.277 2.313 6.024 1.00 0.00 C ATOM 63 C GLY A 5 -4.496 0.821 6.176 1.00 0.00 C ATOM 64 O GLY A 5 -3.771 0.151 6.912 1.00 0.00 O ATOM 0 H GLY A 5 -2.436 2.054 6.989 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.161 2.845 6.377 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.161 2.554 4.967 1.00 0.00 H new ATOM 68 N THR A 6 -5.501 0.298 5.479 1.00 0.00 N ATOM 69 CA THR A 6 -5.763 -1.136 5.476 1.00 0.00 C ATOM 70 C THR A 6 -5.662 -1.709 4.067 1.00 0.00 C ATOM 71 O THR A 6 -6.161 -1.116 3.109 1.00 0.00 O ATOM 72 CB THR A 6 -7.155 -1.459 6.051 1.00 0.00 C ATOM 73 OG1 THR A 6 -7.233 -0.996 7.406 1.00 0.00 O ATOM 74 CG2 THR A 6 -7.413 -2.957 6.016 1.00 0.00 C ATOM 0 H THR A 6 -6.146 0.846 4.910 1.00 0.00 H new ATOM 0 HA THR A 6 -5.004 -1.595 6.109 1.00 0.00 H new ATOM 0 HB THR A 6 -7.908 -0.957 5.443 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.119 -1.200 7.771 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.401 -3.166 6.426 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.366 -3.310 4.986 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.657 -3.470 6.611 1.00 0.00 H new ATOM 82 N ILE A 7 -5.014 -2.861 3.946 1.00 0.00 N ATOM 83 CA ILE A 7 -4.799 -3.486 2.647 1.00 0.00 C ATOM 84 C ILE A 7 -6.042 -4.245 2.190 1.00 0.00 C ATOM 85 O ILE A 7 -6.547 -5.116 2.899 1.00 0.00 O ATOM 86 CB ILE A 7 -3.599 -4.451 2.675 1.00 0.00 C ATOM 87 CG1 ILE A 7 -2.336 -3.718 3.135 1.00 0.00 C ATOM 88 CG2 ILE A 7 -3.387 -5.075 1.304 1.00 0.00 C ATOM 89 CD1 ILE A 7 -1.941 -2.563 2.245 1.00 0.00 C ATOM 0 H ILE A 7 -4.628 -3.382 4.733 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.588 -2.682 1.942 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.812 -5.249 3.386 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.492 -3.347 4.148 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.511 -4.429 3.179 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.535 -5.754 1.341 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.280 -5.628 1.014 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.193 -4.290 0.573 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.038 -2.095 2.636 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.752 -2.929 1.236 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.748 -1.831 2.220 1.00 0.00 H new ATOM 101 N THR A 8 -6.528 -3.909 1.001 1.00 0.00 N ATOM 102 CA THR A 8 -7.761 -4.493 0.486 1.00 0.00 C ATOM 103 C THR A 8 -7.492 -5.827 -0.199 1.00 0.00 C ATOM 104 O THR A 8 -8.256 -6.782 -0.047 1.00 0.00 O ATOM 105 CB THR A 8 -8.463 -3.549 -0.508 1.00 0.00 C ATOM 106 OG1 THR A 8 -8.799 -2.321 0.152 1.00 0.00 O ATOM 107 CG2 THR A 8 -9.730 -4.191 -1.051 1.00 0.00 C ATOM 0 H THR A 8 -6.087 -3.235 0.375 1.00 0.00 H new ATOM 0 HA THR A 8 -8.415 -4.652 1.343 1.00 0.00 H new ATOM 0 HB THR A 8 -7.785 -3.351 -1.338 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.244 -1.720 -0.482 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.212 -3.509 -1.751 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.477 -5.119 -1.564 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.411 -4.406 -0.227 1.00 0.00 H new ATOM 115 N THR A 9 -6.401 -5.890 -0.956 1.00 0.00 N ATOM 116 CA THR A 9 -6.097 -7.064 -1.764 1.00 0.00 C ATOM 117 C THR A 9 -4.630 -7.460 -1.631 1.00 0.00 C ATOM 118 O THR A 9 -3.740 -6.612 -1.712 1.00 0.00 O ATOM 119 CB THR A 9 -6.423 -6.827 -3.251 1.00 0.00 C ATOM 120 OG1 THR A 9 -7.815 -6.521 -3.394 1.00 0.00 O ATOM 121 CG2 THR A 9 -6.091 -8.063 -4.073 1.00 0.00 C ATOM 0 H THR A 9 -5.713 -5.141 -1.026 1.00 0.00 H new ATOM 0 HA THR A 9 -6.724 -7.874 -1.390 1.00 0.00 H new ATOM 0 HB THR A 9 -5.822 -5.992 -3.611 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.021 -6.369 -4.340 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.328 -7.878 -5.121 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.029 -8.290 -3.976 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.678 -8.908 -3.713 1.00 0.00 H new ATOM 129 N TRP A 10 -4.387 -8.749 -1.428 1.00 0.00 N ATOM 130 CA TRP A 10 -3.025 -9.267 -1.359 1.00 0.00 C ATOM 131 C TRP A 10 -2.480 -9.550 -2.756 1.00 0.00 C ATOM 132 O TRP A 10 -3.091 -10.282 -3.533 1.00 0.00 O ATOM 133 CB TRP A 10 -2.977 -10.536 -0.508 1.00 0.00 C ATOM 134 CG TRP A 10 -1.630 -11.192 -0.484 1.00 0.00 C ATOM 135 CD1 TRP A 10 -0.419 -10.566 -0.470 1.00 0.00 C ATOM 136 CD2 TRP A 10 -1.355 -12.597 -0.472 1.00 0.00 C ATOM 137 NE1 TRP A 10 0.593 -11.493 -0.450 1.00 0.00 N ATOM 138 CE2 TRP A 10 0.042 -12.750 -0.450 1.00 0.00 C ATOM 139 CE3 TRP A 10 -2.159 -13.744 -0.476 1.00 0.00 C ATOM 140 CZ2 TRP A 10 0.654 -13.993 -0.435 1.00 0.00 C ATOM 141 CZ3 TRP A 10 -1.545 -14.991 -0.459 1.00 0.00 C ATOM 142 CH2 TRP A 10 -0.179 -15.112 -0.438 1.00 0.00 C ATOM 0 H TRP A 10 -5.114 -9.455 -1.308 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.398 -8.507 -0.892 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.270 -10.290 0.513 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.711 -11.246 -0.888 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.277 -9.495 -0.474 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.591 -11.282 -0.437 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.236 -13.661 -0.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.729 -14.091 -0.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.155 -15.882 -0.462 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.262 -16.098 -0.423 1.00 0.00 H new ATOM 153 N PHE A 11 -1.328 -8.966 -3.066 1.00 0.00 N ATOM 154 CA PHE A 11 -0.696 -9.165 -4.365 1.00 0.00 C ATOM 155 C PHE A 11 0.235 -10.375 -4.338 1.00 0.00 C ATOM 156 O PHE A 11 1.452 -10.234 -4.211 1.00 0.00 O ATOM 157 CB PHE A 11 0.087 -7.915 -4.772 1.00 0.00 C ATOM 158 CG PHE A 11 0.963 -7.373 -3.678 1.00 0.00 C ATOM 159 CD1 PHE A 11 0.456 -6.482 -2.745 1.00 0.00 C ATOM 160 CD2 PHE A 11 2.291 -7.754 -3.584 1.00 0.00 C ATOM 161 CE1 PHE A 11 1.258 -5.982 -1.738 1.00 0.00 C ATOM 162 CE2 PHE A 11 3.099 -7.258 -2.578 1.00 0.00 C ATOM 163 CZ PHE A 11 2.582 -6.371 -1.654 1.00 0.00 C ATOM 0 H PHE A 11 -0.813 -8.351 -2.436 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.481 -9.349 -5.098 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.705 -8.149 -5.639 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.615 -7.141 -5.081 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.578 -6.175 -2.806 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.700 -8.446 -4.305 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.851 -5.288 -1.017 1.00 0.00 H new ATOM 0 HE2 PHE A 11 4.133 -7.564 -2.515 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.211 -5.982 -0.867 1.00 0.00 H new ATOM 173 N LYS A 12 -0.347 -11.564 -4.456 1.00 0.00 N ATOM 174 CA LYS A 12 0.425 -12.800 -4.417 1.00 0.00 C ATOM 175 C LYS A 12 1.233 -12.977 -5.698 1.00 0.00 C ATOM 176 O LYS A 12 2.464 -12.983 -5.671 1.00 0.00 O ATOM 177 CB LYS A 12 -0.496 -14.003 -4.203 1.00 0.00 C ATOM 178 CG LYS A 12 0.223 -15.343 -4.144 1.00 0.00 C ATOM 179 CD LYS A 12 -0.757 -16.489 -3.943 1.00 0.00 C ATOM 180 CE LYS A 12 -0.038 -17.827 -3.868 1.00 0.00 C ATOM 181 NZ LYS A 12 -0.986 -18.960 -3.689 1.00 0.00 N ATOM 0 H LYS A 12 -1.351 -11.697 -4.579 1.00 0.00 H new ATOM 0 HA LYS A 12 1.119 -12.737 -3.579 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.050 -13.861 -3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.228 -14.033 -5.010 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.783 -15.498 -5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.947 -15.334 -3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.325 -16.328 -3.027 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.474 -16.505 -4.764 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.541 -17.979 -4.779 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.670 -17.812 -3.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.455 -19.853 -3.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.521 -18.829 -2.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.646 -18.991 -4.492 1.00 0.00 H new ATOM 195 N ASP A 13 0.534 -13.121 -6.819 1.00 0.00 N ATOM 196 CA ASP A 13 1.178 -13.450 -8.085 1.00 0.00 C ATOM 197 C ASP A 13 1.394 -12.194 -8.926 1.00 0.00 C ATOM 198 O ASP A 13 2.334 -12.120 -9.718 1.00 0.00 O ATOM 199 CB ASP A 13 0.343 -14.469 -8.864 1.00 0.00 C ATOM 200 CG ASP A 13 0.196 -15.819 -8.174 1.00 0.00 C ATOM 201 OD1 ASP A 13 1.199 -16.407 -7.842 1.00 0.00 O ATOM 202 OD2 ASP A 13 -0.909 -16.178 -7.846 1.00 0.00 O ATOM 0 H ASP A 13 -0.479 -13.015 -6.876 1.00 0.00 H new ATOM 0 HA ASP A 13 2.151 -13.890 -7.865 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.649 -14.052 -9.036 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.798 -14.622 -9.842 1.00 0.00 H new ATOM 207 N LYS A 14 0.518 -11.212 -8.751 1.00 0.00 N ATOM 208 CA LYS A 14 0.372 -10.134 -9.720 1.00 0.00 C ATOM 209 C LYS A 14 1.264 -8.951 -9.359 1.00 0.00 C ATOM 210 O LYS A 14 1.676 -8.183 -10.228 1.00 0.00 O ATOM 211 CB LYS A 14 -1.088 -9.687 -9.809 1.00 0.00 C ATOM 212 CG LYS A 14 -2.056 -10.778 -10.250 1.00 0.00 C ATOM 213 CD LYS A 14 -1.733 -11.268 -11.654 1.00 0.00 C ATOM 214 CE LYS A 14 -2.710 -12.346 -12.101 1.00 0.00 C ATOM 215 NZ LYS A 14 -2.382 -12.866 -13.457 1.00 0.00 N ATOM 0 H LYS A 14 -0.103 -11.140 -7.945 1.00 0.00 H new ATOM 0 HA LYS A 14 0.683 -10.513 -10.694 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.401 -9.314 -8.834 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.158 -8.853 -10.507 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.009 -11.613 -9.551 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.076 -10.395 -10.222 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.768 -10.431 -12.351 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.717 -11.662 -11.679 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.697 -13.167 -11.384 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.722 -11.941 -12.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.071 -13.598 -13.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.419 -12.088 -14.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.426 -13.276 -13.450 1.00 0.00 H new ATOM 229 N GLY A 15 1.561 -8.812 -8.070 1.00 0.00 N ATOM 230 CA GLY A 15 2.373 -7.699 -7.612 1.00 0.00 C ATOM 231 C GLY A 15 1.609 -6.391 -7.601 1.00 0.00 C ATOM 232 O GLY A 15 2.206 -5.314 -7.580 1.00 0.00 O ATOM 0 H GLY A 15 1.254 -9.450 -7.335 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.740 -7.910 -6.608 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.246 -7.601 -8.257 1.00 0.00 H new ATOM 236 N PHE A 16 0.283 -6.481 -7.616 1.00 0.00 N ATOM 237 CA PHE A 16 -0.565 -5.294 -7.574 1.00 0.00 C ATOM 238 C PHE A 16 -1.397 -5.266 -6.297 1.00 0.00 C ATOM 239 O PHE A 16 -2.081 -6.234 -5.966 1.00 0.00 O ATOM 240 CB PHE A 16 -1.478 -5.245 -8.801 1.00 0.00 C ATOM 241 CG PHE A 16 -0.737 -5.200 -10.107 1.00 0.00 C ATOM 242 CD1 PHE A 16 0.513 -4.605 -10.190 1.00 0.00 C ATOM 243 CD2 PHE A 16 -1.288 -5.750 -11.254 1.00 0.00 C ATOM 244 CE1 PHE A 16 1.196 -4.562 -11.391 1.00 0.00 C ATOM 245 CE2 PHE A 16 -0.607 -5.710 -12.456 1.00 0.00 C ATOM 246 CZ PHE A 16 0.636 -5.115 -12.524 1.00 0.00 C ATOM 0 H PHE A 16 -0.228 -7.363 -7.657 1.00 0.00 H new ATOM 0 HA PHE A 16 0.081 -4.416 -7.582 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -2.129 -6.119 -8.793 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.121 -4.368 -8.729 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.958 -4.171 -9.307 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.261 -6.215 -11.208 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.169 -4.095 -11.442 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.047 -6.144 -13.341 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.170 -5.082 -13.462 1.00 0.00 H new ATOM 256 N GLY A 17 -1.333 -4.148 -5.580 1.00 0.00 N ATOM 257 CA GLY A 17 -2.013 -4.045 -4.302 1.00 0.00 C ATOM 258 C GLY A 17 -2.850 -2.786 -4.190 1.00 0.00 C ATOM 259 O GLY A 17 -2.561 -1.781 -4.841 1.00 0.00 O ATOM 0 H GLY A 17 -0.822 -3.311 -5.862 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.653 -4.916 -4.163 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.276 -4.060 -3.499 1.00 0.00 H new ATOM 263 N PHE A 18 -3.891 -2.839 -3.365 1.00 0.00 N ATOM 264 CA PHE A 18 -4.718 -1.668 -3.101 1.00 0.00 C ATOM 265 C PHE A 18 -4.854 -1.427 -1.601 1.00 0.00 C ATOM 266 O PHE A 18 -4.938 -2.370 -0.815 1.00 0.00 O ATOM 267 CB PHE A 18 -6.098 -1.833 -3.739 1.00 0.00 C ATOM 268 CG PHE A 18 -6.060 -2.000 -5.232 1.00 0.00 C ATOM 269 CD1 PHE A 18 -5.881 -3.252 -5.800 1.00 0.00 C ATOM 270 CD2 PHE A 18 -6.203 -0.906 -6.071 1.00 0.00 C ATOM 271 CE1 PHE A 18 -5.845 -3.407 -7.173 1.00 0.00 C ATOM 272 CE2 PHE A 18 -6.170 -1.056 -7.443 1.00 0.00 C ATOM 273 CZ PHE A 18 -5.989 -2.309 -7.995 1.00 0.00 C ATOM 0 H PHE A 18 -4.182 -3.681 -2.868 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.229 -0.800 -3.545 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.590 -2.700 -3.298 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.707 -0.962 -3.496 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.768 -4.116 -5.162 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.342 0.077 -5.646 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.704 -4.388 -7.602 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.286 -0.194 -8.084 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.960 -2.429 -9.068 1.00 0.00 H new ATOM 283 N ILE A 19 -4.875 -0.157 -1.212 1.00 0.00 N ATOM 284 CA ILE A 19 -4.961 0.209 0.196 1.00 0.00 C ATOM 285 C ILE A 19 -5.994 1.309 0.418 1.00 0.00 C ATOM 286 O ILE A 19 -6.071 2.268 -0.350 1.00 0.00 O ATOM 287 CB ILE A 19 -3.599 0.678 0.741 1.00 0.00 C ATOM 288 CG1 ILE A 19 -3.705 1.008 2.233 1.00 0.00 C ATOM 289 CG2 ILE A 19 -3.101 1.884 -0.040 1.00 0.00 C ATOM 290 CD1 ILE A 19 -2.370 1.195 2.914 1.00 0.00 C ATOM 0 H ILE A 19 -4.834 0.636 -1.852 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.269 -0.687 0.736 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.879 -0.131 0.618 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.294 1.917 2.353 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.249 0.208 2.735 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.138 2.203 0.358 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.989 1.616 -1.091 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.819 2.699 0.052 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.528 1.426 3.967 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.786 0.279 2.827 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.831 2.015 2.440 1.00 0.00 H new ATOM 302 N LYS A 20 -6.787 1.164 1.474 1.00 0.00 N ATOM 303 CA LYS A 20 -7.719 2.209 1.881 1.00 0.00 C ATOM 304 C LYS A 20 -7.177 2.983 3.080 1.00 0.00 C ATOM 305 O LYS A 20 -6.889 2.403 4.127 1.00 0.00 O ATOM 306 CB LYS A 20 -9.085 1.610 2.214 1.00 0.00 C ATOM 307 CG LYS A 20 -10.159 2.638 2.547 1.00 0.00 C ATOM 308 CD LYS A 20 -11.483 1.968 2.881 1.00 0.00 C ATOM 309 CE LYS A 20 -12.560 2.995 3.199 1.00 0.00 C ATOM 310 NZ LYS A 20 -13.869 2.355 3.498 1.00 0.00 N ATOM 0 H LYS A 20 -6.803 0.332 2.064 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.835 2.902 1.047 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.422 1.012 1.367 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.974 0.931 3.060 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.834 3.246 3.391 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.294 3.313 1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.803 1.351 2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.351 1.302 3.733 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.247 3.596 4.053 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.673 3.675 2.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.574 3.089 3.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.181 1.802 2.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.768 1.726 4.320 1.00 0.00 H new ATOM 324 N ASP A 21 -7.042 4.295 2.918 1.00 0.00 N ATOM 325 CA ASP A 21 -6.301 5.110 3.874 1.00 0.00 C ATOM 326 C ASP A 21 -7.169 5.455 5.080 1.00 0.00 C ATOM 327 O ASP A 21 -8.395 5.481 4.988 1.00 0.00 O ATOM 328 CB ASP A 21 -5.789 6.390 3.209 1.00 0.00 C ATOM 329 CG ASP A 21 -4.892 6.155 2.001 1.00 0.00 C ATOM 330 OD1 ASP A 21 -4.196 5.168 1.986 1.00 0.00 O ATOM 331 OD2 ASP A 21 -5.024 6.874 1.039 1.00 0.00 O ATOM 0 H ASP A 21 -7.436 4.816 2.135 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.445 4.530 4.219 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.644 6.992 2.900 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.239 6.973 3.947 1.00 0.00 H new ATOM 336 N GLU A 22 -6.521 5.718 6.213 1.00 0.00 N ATOM 337 CA GLU A 22 -7.211 6.257 7.378 1.00 0.00 C ATOM 338 C GLU A 22 -7.835 7.614 7.063 1.00 0.00 C ATOM 339 O GLU A 22 -8.683 8.106 7.805 1.00 0.00 O ATOM 340 CB GLU A 22 -6.250 6.378 8.562 1.00 0.00 C ATOM 341 CG GLU A 22 -5.140 7.401 8.369 1.00 0.00 C ATOM 342 CD GLU A 22 -4.208 7.425 9.548 1.00 0.00 C ATOM 343 OE1 GLU A 22 -4.431 6.680 10.472 1.00 0.00 O ATOM 344 OE2 GLU A 22 -3.212 8.105 9.479 1.00 0.00 O ATOM 0 H GLU A 22 -5.521 5.566 6.347 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.011 5.566 7.646 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.821 6.643 9.452 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.800 5.403 8.750 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.579 7.166 7.464 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.575 8.390 8.226 1.00 0.00 H new ATOM 351 N ASN A 23 -7.405 8.213 5.957 1.00 0.00 N ATOM 352 CA ASN A 23 -8.002 9.453 5.478 1.00 0.00 C ATOM 353 C ASN A 23 -9.238 9.170 4.627 1.00 0.00 C ATOM 354 O ASN A 23 -10.023 10.070 4.336 1.00 0.00 O ATOM 355 CB ASN A 23 -7.002 10.286 4.697 1.00 0.00 C ATOM 356 CG ASN A 23 -7.403 11.728 4.545 1.00 0.00 C ATOM 357 OD1 ASN A 23 -7.622 12.439 5.533 1.00 0.00 O ATOM 358 ND2 ASN A 23 -7.580 12.138 3.315 1.00 0.00 N ATOM 0 H ASN A 23 -6.645 7.859 5.376 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.307 10.027 6.353 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.034 10.238 5.196 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.872 9.848 3.707 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.914 13.085 3.136 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.384 11.511 2.535 1.00 0.00 H new ATOM 365 N GLY A 24 -9.401 7.911 4.233 1.00 0.00 N ATOM 366 CA GLY A 24 -10.591 7.510 3.505 1.00 0.00 C ATOM 367 C GLY A 24 -10.379 7.505 2.005 1.00 0.00 C ATOM 368 O GLY A 24 -11.310 7.250 1.241 1.00 0.00 O ATOM 0 H GLY A 24 -8.731 7.162 4.405 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.893 6.514 3.829 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.409 8.187 3.751 1.00 0.00 H new ATOM 372 N ASP A 25 -9.152 7.788 1.581 1.00 0.00 N ATOM 373 CA ASP A 25 -8.805 7.753 0.165 1.00 0.00 C ATOM 374 C ASP A 25 -8.319 6.365 -0.241 1.00 0.00 C ATOM 375 O ASP A 25 -7.721 5.647 0.558 1.00 0.00 O ATOM 376 CB ASP A 25 -7.736 8.802 -0.152 1.00 0.00 C ATOM 377 CG ASP A 25 -8.184 10.241 0.062 1.00 0.00 C ATOM 378 OD1 ASP A 25 -9.279 10.566 -0.331 1.00 0.00 O ATOM 379 OD2 ASP A 25 -7.499 10.959 0.750 1.00 0.00 O ATOM 0 H ASP A 25 -8.381 8.044 2.198 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.703 7.984 -0.409 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.861 8.611 0.469 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.423 8.682 -1.189 1.00 0.00 H new ATOM 384 N ASN A 26 -8.584 5.993 -1.490 1.00 0.00 N ATOM 385 CA ASN A 26 -8.094 4.731 -2.031 1.00 0.00 C ATOM 386 C ASN A 26 -6.805 4.942 -2.819 1.00 0.00 C ATOM 387 O ASN A 26 -6.735 5.802 -3.696 1.00 0.00 O ATOM 388 CB ASN A 26 -9.139 4.055 -2.900 1.00 0.00 C ATOM 389 CG ASN A 26 -10.366 3.621 -2.146 1.00 0.00 C ATOM 390 OD1 ASN A 26 -10.302 2.761 -1.260 1.00 0.00 O ATOM 391 ND2 ASN A 26 -11.492 4.152 -2.547 1.00 0.00 N ATOM 0 H ASN A 26 -9.135 6.548 -2.145 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.883 4.074 -1.187 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.435 4.740 -3.695 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.692 3.184 -3.380 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.373 3.859 -2.124 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.489 4.859 -3.282 1.00 0.00 H new ATOM 398 N ARG A 27 -5.787 4.149 -2.499 1.00 0.00 N ATOM 399 CA ARG A 27 -4.495 4.259 -3.166 1.00 0.00 C ATOM 400 C ARG A 27 -4.131 2.951 -3.863 1.00 0.00 C ATOM 401 O ARG A 27 -4.408 1.865 -3.353 1.00 0.00 O ATOM 402 CB ARG A 27 -3.395 4.713 -2.218 1.00 0.00 C ATOM 403 CG ARG A 27 -3.311 6.217 -2.009 1.00 0.00 C ATOM 404 CD ARG A 27 -2.281 6.643 -1.028 1.00 0.00 C ATOM 405 NE ARG A 27 -1.793 7.999 -1.218 1.00 0.00 N ATOM 406 CZ ARG A 27 -2.262 9.080 -0.564 1.00 0.00 C ATOM 407 NH1 ARG A 27 -3.254 8.975 0.291 1.00 0.00 N ATOM 408 NH2 ARG A 27 -1.713 10.254 -0.825 1.00 0.00 N ATOM 0 H ARG A 27 -5.832 3.424 -1.783 1.00 0.00 H new ATOM 0 HA ARG A 27 -4.587 5.033 -3.928 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.548 4.234 -1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.437 4.360 -2.600 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.102 6.694 -2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.284 6.580 -1.677 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.696 6.557 -0.024 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.437 5.955 -1.084 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.043 8.142 -1.894 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.681 8.066 0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.597 9.803 0.778 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.956 10.323 -1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.046 11.091 -0.346 1.00 0.00 H new ATOM 422 N TYR A 28 -3.509 3.064 -5.032 1.00 0.00 N ATOM 423 CA TYR A 28 -3.027 1.894 -5.757 1.00 0.00 C ATOM 424 C TYR A 28 -1.503 1.875 -5.810 1.00 0.00 C ATOM 425 O TYR A 28 -0.871 2.859 -6.195 1.00 0.00 O ATOM 426 CB TYR A 28 -3.597 1.878 -7.176 1.00 0.00 C ATOM 427 CG TYR A 28 -2.933 0.867 -8.084 1.00 0.00 C ATOM 428 CD1 TYR A 28 -2.955 -0.488 -7.780 1.00 0.00 C ATOM 429 CD2 TYR A 28 -2.284 1.268 -9.245 1.00 0.00 C ATOM 430 CE1 TYR A 28 -2.349 -1.415 -8.606 1.00 0.00 C ATOM 431 CE2 TYR A 28 -1.678 0.348 -10.079 1.00 0.00 C ATOM 432 CZ TYR A 28 -1.711 -0.992 -9.754 1.00 0.00 C ATOM 433 OH TYR A 28 -1.108 -1.912 -10.580 1.00 0.00 O ATOM 0 H TYR A 28 -3.327 3.953 -5.497 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.365 1.004 -5.226 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.665 1.664 -7.127 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.491 2.871 -7.613 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.454 -0.823 -6.883 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.253 2.317 -9.500 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.375 -2.465 -8.354 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.181 0.676 -10.980 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.881 -2.715 -10.065 1.00 0.00 H new ATOM 443 N PHE A 29 -0.918 0.749 -5.416 1.00 0.00 N ATOM 444 CA PHE A 29 0.532 0.641 -5.297 1.00 0.00 C ATOM 445 C PHE A 29 1.027 -0.690 -5.852 1.00 0.00 C ATOM 446 O PHE A 29 0.235 -1.582 -6.158 1.00 0.00 O ATOM 447 CB PHE A 29 0.962 0.797 -3.837 1.00 0.00 C ATOM 448 CG PHE A 29 0.452 -0.291 -2.935 1.00 0.00 C ATOM 449 CD1 PHE A 29 -0.776 -0.169 -2.302 1.00 0.00 C ATOM 450 CD2 PHE A 29 1.198 -1.440 -2.720 1.00 0.00 C ATOM 451 CE1 PHE A 29 -1.246 -1.169 -1.472 1.00 0.00 C ATOM 452 CE2 PHE A 29 0.729 -2.443 -1.891 1.00 0.00 C ATOM 453 CZ PHE A 29 -0.492 -2.307 -1.267 1.00 0.00 C ATOM 0 H PHE A 29 -1.425 -0.102 -5.174 1.00 0.00 H new ATOM 0 HA PHE A 29 0.979 1.444 -5.883 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.051 0.816 -3.789 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.610 1.759 -3.465 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.372 0.718 -2.460 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.156 -1.553 -3.205 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.203 -1.060 -0.984 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.320 -3.333 -1.733 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.858 -3.089 -0.619 1.00 0.00 H new ATOM 463 N HIS A 30 2.344 -0.817 -5.984 1.00 0.00 N ATOM 464 CA HIS A 30 2.940 -1.991 -6.610 1.00 0.00 C ATOM 465 C HIS A 30 3.868 -2.713 -5.638 1.00 0.00 C ATOM 466 O HIS A 30 4.357 -2.123 -4.676 1.00 0.00 O ATOM 467 CB HIS A 30 3.707 -1.601 -7.878 1.00 0.00 C ATOM 468 CG HIS A 30 2.883 -0.839 -8.869 1.00 0.00 C ATOM 469 ND1 HIS A 30 2.647 0.515 -8.757 1.00 0.00 N ATOM 470 CD2 HIS A 30 2.238 -1.242 -9.989 1.00 0.00 C ATOM 471 CE1 HIS A 30 1.893 0.912 -9.767 1.00 0.00 C ATOM 472 NE2 HIS A 30 1.631 -0.135 -10.529 1.00 0.00 N ATOM 0 H HIS A 30 3.018 -0.121 -5.666 1.00 0.00 H new ATOM 0 HA HIS A 30 2.132 -2.668 -6.886 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.572 -0.999 -7.598 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.088 -2.505 -8.354 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.207 -2.247 -10.384 1.00 0.00 H new ATOM 0 HE1 HIS A 30 1.549 1.921 -9.940 1.00 0.00 H new ATOM 0 HE2 HIS A 30 1.069 -0.123 -11.380 1.00 0.00 H new ATOM 479 N VAL A 31 4.104 -3.996 -5.897 1.00 0.00 N ATOM 480 CA VAL A 31 5.024 -4.783 -5.082 1.00 0.00 C ATOM 481 C VAL A 31 6.367 -4.077 -4.934 1.00 0.00 C ATOM 482 O VAL A 31 7.057 -4.239 -3.927 1.00 0.00 O ATOM 483 CB VAL A 31 5.254 -6.183 -5.680 1.00 0.00 C ATOM 484 CG1 VAL A 31 5.914 -6.077 -7.047 1.00 0.00 C ATOM 485 CG2 VAL A 31 6.103 -7.030 -4.745 1.00 0.00 C ATOM 0 H VAL A 31 3.672 -4.512 -6.663 1.00 0.00 H new ATOM 0 HA VAL A 31 4.562 -4.890 -4.101 1.00 0.00 H new ATOM 0 HB VAL A 31 4.285 -6.668 -5.801 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.069 -7.076 -7.455 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.271 -5.507 -7.718 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.875 -5.572 -6.949 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.255 -8.016 -5.184 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.069 -6.548 -4.593 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.595 -7.134 -3.786 1.00 0.00 H new ATOM 495 N ILE A 32 6.734 -3.297 -5.945 1.00 0.00 N ATOM 496 CA ILE A 32 8.014 -2.598 -5.945 1.00 0.00 C ATOM 497 C ILE A 32 7.986 -1.400 -5.001 1.00 0.00 C ATOM 498 O ILE A 32 9.032 -0.882 -4.608 1.00 0.00 O ATOM 499 CB ILE A 32 8.396 -2.121 -7.358 1.00 0.00 C ATOM 500 CG1 ILE A 32 7.378 -1.099 -7.871 1.00 0.00 C ATOM 501 CG2 ILE A 32 8.494 -3.303 -8.310 1.00 0.00 C ATOM 502 CD1 ILE A 32 7.785 -0.426 -9.161 1.00 0.00 C ATOM 0 H ILE A 32 6.164 -3.133 -6.775 1.00 0.00 H new ATOM 0 HA ILE A 32 8.763 -3.310 -5.599 1.00 0.00 H new ATOM 0 HB ILE A 32 9.372 -1.638 -7.308 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.420 -1.597 -8.019 1.00 0.00 H new ATOM 0 HG13 ILE A 32 7.226 -0.337 -7.107 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.765 -2.948 -9.304 1.00 0.00 H new ATOM 0 HG22 ILE A 32 9.255 -3.996 -7.952 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.532 -3.813 -8.357 1.00 0.00 H new ATOM 0 HD11 ILE A 32 7.014 0.284 -9.460 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.727 0.102 -9.014 1.00 0.00 H new ATOM 0 HD13 ILE A 32 7.908 -1.178 -9.940 1.00 0.00 H new ATOM 514 N LYS A 33 6.784 -0.966 -4.642 1.00 0.00 N ATOM 515 CA LYS A 33 6.618 0.169 -3.742 1.00 0.00 C ATOM 516 C LYS A 33 6.442 -0.300 -2.301 1.00 0.00 C ATOM 517 O LYS A 33 6.204 0.505 -1.400 1.00 0.00 O ATOM 518 CB LYS A 33 5.424 1.023 -4.169 1.00 0.00 C ATOM 519 CG LYS A 33 5.598 1.720 -5.512 1.00 0.00 C ATOM 520 CD LYS A 33 4.369 2.543 -5.873 1.00 0.00 C ATOM 521 CE LYS A 33 4.584 3.325 -7.160 1.00 0.00 C ATOM 522 NZ LYS A 33 4.790 2.427 -8.329 1.00 0.00 N ATOM 0 H LYS A 33 5.909 -1.383 -4.960 1.00 0.00 H new ATOM 0 HA LYS A 33 7.521 0.777 -3.797 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.538 0.390 -4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.239 1.777 -3.403 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.474 2.368 -5.477 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.781 0.977 -6.288 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.508 1.884 -5.985 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.139 3.232 -5.061 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.722 3.967 -7.343 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.449 3.978 -7.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.696 2.975 -9.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.741 2.008 -8.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.077 1.670 -8.315 1.00 0.00 H new ATOM 536 N VAL A 34 6.562 -1.607 -2.089 1.00 0.00 N ATOM 537 CA VAL A 34 6.392 -2.185 -0.762 1.00 0.00 C ATOM 538 C VAL A 34 7.727 -2.650 -0.191 1.00 0.00 C ATOM 539 O VAL A 34 8.468 -3.391 -0.839 1.00 0.00 O ATOM 540 CB VAL A 34 5.412 -3.373 -0.785 1.00 0.00 C ATOM 541 CG1 VAL A 34 5.152 -3.876 0.628 1.00 0.00 C ATOM 542 CG2 VAL A 34 4.107 -2.974 -1.455 1.00 0.00 C ATOM 0 H VAL A 34 6.776 -2.285 -2.820 1.00 0.00 H new ATOM 0 HA VAL A 34 5.981 -1.401 -0.126 1.00 0.00 H new ATOM 0 HB VAL A 34 5.863 -4.180 -1.362 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.458 -4.715 0.593 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.091 -4.200 1.077 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.721 -3.073 1.226 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.427 -3.826 -1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.652 -2.151 -0.904 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.305 -2.659 -2.480 1.00 0.00 H new ATOM 552 N ALA A 35 8.028 -2.212 1.027 1.00 0.00 N ATOM 553 CA ALA A 35 9.299 -2.536 1.663 1.00 0.00 C ATOM 554 C ALA A 35 9.374 -4.017 2.019 1.00 0.00 C ATOM 555 O ALA A 35 10.414 -4.653 1.853 1.00 0.00 O ATOM 556 CB ALA A 35 9.500 -1.683 2.906 1.00 0.00 C ATOM 0 H ALA A 35 7.409 -1.632 1.593 1.00 0.00 H new ATOM 0 HA ALA A 35 10.097 -2.319 0.953 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.453 -1.936 3.371 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.500 -0.629 2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.691 -1.872 3.612 1.00 0.00 H new ATOM 562 N ASN A 36 8.263 -4.560 2.507 1.00 0.00 N ATOM 563 CA ASN A 36 8.150 -5.997 2.731 1.00 0.00 C ATOM 564 C ASN A 36 7.754 -6.720 1.447 1.00 0.00 C ATOM 565 O ASN A 36 7.032 -6.186 0.603 1.00 0.00 O ATOM 566 CB ASN A 36 7.161 -6.311 3.839 1.00 0.00 C ATOM 567 CG ASN A 36 7.656 -5.949 5.212 1.00 0.00 C ATOM 568 OD1 ASN A 36 8.861 -5.786 5.437 1.00 0.00 O ATOM 569 ND2 ASN A 36 6.742 -5.904 6.148 1.00 0.00 N ATOM 0 H ASN A 36 7.429 -4.027 2.755 1.00 0.00 H new ATOM 0 HA ASN A 36 9.131 -6.355 3.043 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.231 -5.777 3.645 1.00 0.00 H new ATOM 0 HB3 ASN A 36 6.928 -7.376 3.815 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.011 -5.728 7.116 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.760 -6.045 5.909 1.00 0.00 H new ATOM 576 N PRO A 37 8.237 -7.962 1.293 1.00 0.00 N ATOM 577 CA PRO A 37 8.001 -8.757 0.084 1.00 0.00 C ATOM 578 C PRO A 37 6.552 -9.217 -0.035 1.00 0.00 C ATOM 579 O PRO A 37 5.801 -9.190 0.940 1.00 0.00 O ATOM 580 CB PRO A 37 8.962 -9.941 0.230 1.00 0.00 C ATOM 581 CG PRO A 37 9.180 -10.065 1.699 1.00 0.00 C ATOM 582 CD PRO A 37 9.168 -8.654 2.224 1.00 0.00 C ATOM 0 HA PRO A 37 8.176 -8.182 -0.825 1.00 0.00 H new ATOM 0 HB2 PRO A 37 8.534 -10.853 -0.186 1.00 0.00 H new ATOM 0 HB3 PRO A 37 9.899 -9.759 -0.296 1.00 0.00 H new ATOM 0 HG2 PRO A 37 8.397 -10.664 2.163 1.00 0.00 H new ATOM 0 HG3 PRO A 37 10.128 -10.557 1.916 1.00 0.00 H new ATOM 0 HD2 PRO A 37 8.816 -8.609 3.255 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.162 -8.208 2.207 1.00 0.00 H new ATOM 590 N ASP A 38 6.168 -9.639 -1.234 1.00 0.00 N ATOM 591 CA ASP A 38 4.830 -10.176 -1.462 1.00 0.00 C ATOM 592 C ASP A 38 4.586 -11.411 -0.602 1.00 0.00 C ATOM 593 O ASP A 38 3.447 -11.852 -0.439 1.00 0.00 O ATOM 594 CB ASP A 38 4.632 -10.514 -2.942 1.00 0.00 C ATOM 595 CG ASP A 38 5.630 -11.521 -3.496 1.00 0.00 C ATOM 596 OD1 ASP A 38 6.502 -11.929 -2.766 1.00 0.00 O ATOM 597 OD2 ASP A 38 5.423 -11.993 -4.589 1.00 0.00 O ATOM 0 H ASP A 38 6.762 -9.620 -2.063 1.00 0.00 H new ATOM 0 HA ASP A 38 4.107 -9.412 -1.178 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.624 -10.905 -3.081 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.700 -9.595 -3.524 1.00 0.00 H new ATOM 602 N LEU A 39 5.662 -11.967 -0.055 1.00 0.00 N ATOM 603 CA LEU A 39 5.563 -13.147 0.798 1.00 0.00 C ATOM 604 C LEU A 39 5.228 -12.754 2.233 1.00 0.00 C ATOM 605 O LEU A 39 4.747 -13.575 3.015 1.00 0.00 O ATOM 606 CB LEU A 39 6.872 -13.946 0.753 1.00 0.00 C ATOM 607 CG LEU A 39 7.233 -14.530 -0.618 1.00 0.00 C ATOM 608 CD1 LEU A 39 8.581 -15.234 -0.548 1.00 0.00 C ATOM 609 CD2 LEU A 39 6.144 -15.494 -1.065 1.00 0.00 C ATOM 0 H LEU A 39 6.612 -11.620 -0.187 1.00 0.00 H new ATOM 0 HA LEU A 39 4.756 -13.775 0.421 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.686 -13.299 1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.806 -14.763 1.472 1.00 0.00 H new ATOM 0 HG LEU A 39 7.307 -13.723 -1.347 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.828 -15.645 -1.527 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.349 -14.520 -0.250 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.532 -16.041 0.183 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.402 -15.908 -2.040 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.054 -16.303 -0.340 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.195 -14.963 -1.136 1.00 0.00 H new ATOM 621 N ILE A 40 5.484 -11.494 2.572 1.00 0.00 N ATOM 622 CA ILE A 40 5.163 -10.981 3.898 1.00 0.00 C ATOM 623 C ILE A 40 4.071 -9.917 3.826 1.00 0.00 C ATOM 624 O ILE A 40 4.354 -8.734 3.634 1.00 0.00 O ATOM 625 CB ILE A 40 6.404 -10.386 4.589 1.00 0.00 C ATOM 626 CG1 ILE A 40 7.494 -11.449 4.736 1.00 0.00 C ATOM 627 CG2 ILE A 40 6.031 -9.809 5.946 1.00 0.00 C ATOM 628 CD1 ILE A 40 8.790 -10.920 5.308 1.00 0.00 C ATOM 0 H ILE A 40 5.912 -10.811 1.947 1.00 0.00 H new ATOM 0 HA ILE A 40 4.804 -11.826 4.485 1.00 0.00 H new ATOM 0 HB ILE A 40 6.793 -9.579 3.969 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.124 -12.249 5.378 1.00 0.00 H new ATOM 0 HG13 ILE A 40 7.692 -11.890 3.759 1.00 0.00 H new ATOM 0 HG21 ILE A 40 6.919 -9.393 6.421 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.287 -9.023 5.815 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.619 -10.597 6.576 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.513 -11.732 5.382 1.00 0.00 H new ATOM 0 HD12 ILE A 40 9.184 -10.141 4.656 1.00 0.00 H new ATOM 0 HD13 ILE A 40 8.608 -10.505 6.299 1.00 0.00 H new ATOM 640 N LYS A 41 2.823 -10.347 3.981 1.00 0.00 N ATOM 641 CA LYS A 41 1.701 -9.422 4.069 1.00 0.00 C ATOM 642 C LYS A 41 0.690 -9.889 5.112 1.00 0.00 C ATOM 643 O LYS A 41 0.334 -11.066 5.162 1.00 0.00 O ATOM 644 CB LYS A 41 1.022 -9.269 2.706 1.00 0.00 C ATOM 645 CG LYS A 41 -0.186 -8.342 2.706 1.00 0.00 C ATOM 646 CD LYS A 41 0.205 -6.923 3.091 1.00 0.00 C ATOM 647 CE LYS A 41 1.003 -6.248 1.986 1.00 0.00 C ATOM 648 NZ LYS A 41 1.352 -4.844 2.331 1.00 0.00 N ATOM 0 H LYS A 41 2.564 -11.331 4.048 1.00 0.00 H new ATOM 0 HA LYS A 41 2.089 -8.451 4.378 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.753 -8.894 1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.710 -10.253 2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.645 -8.339 1.717 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.935 -8.717 3.404 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.692 -6.341 3.301 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.794 -6.942 4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.916 -6.814 1.800 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.426 -6.262 1.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.993 -4.458 1.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.486 -4.270 2.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.821 -4.821 3.259 1.00 0.00 H new ATOM 662 N LYS A 42 0.233 -8.959 5.943 1.00 0.00 N ATOM 663 CA LYS A 42 -0.618 -9.298 7.078 1.00 0.00 C ATOM 664 C LYS A 42 -1.338 -8.063 7.606 1.00 0.00 C ATOM 665 O LYS A 42 -0.844 -6.942 7.479 1.00 0.00 O ATOM 666 CB LYS A 42 0.205 -9.948 8.191 1.00 0.00 C ATOM 667 CG LYS A 42 -0.624 -10.543 9.321 1.00 0.00 C ATOM 668 CD LYS A 42 0.253 -11.283 10.320 1.00 0.00 C ATOM 669 CE LYS A 42 -0.583 -11.955 11.400 1.00 0.00 C ATOM 670 NZ LYS A 42 0.263 -12.674 12.392 1.00 0.00 N ATOM 0 H LYS A 42 0.438 -7.964 5.852 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.368 -10.011 6.736 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.823 -10.734 7.757 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.883 -9.203 8.607 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.170 -9.749 9.831 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.366 -11.227 8.909 1.00 0.00 H new ATOM 0 HD2 LYS A 42 0.848 -12.033 9.799 1.00 0.00 H new ATOM 0 HD3 LYS A 42 0.952 -10.585 10.780 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.185 -11.204 11.913 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.276 -12.658 10.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.345 -13.117 13.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.818 -13.408 11.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.907 -12.000 12.852 1.00 0.00 H new ATOM 684 N ASP A 43 -2.507 -8.274 8.202 1.00 0.00 N ATOM 685 CA ASP A 43 -3.362 -7.169 8.623 1.00 0.00 C ATOM 686 C ASP A 43 -2.930 -6.637 9.985 1.00 0.00 C ATOM 687 O ASP A 43 -3.598 -5.785 10.570 1.00 0.00 O ATOM 688 CB ASP A 43 -4.827 -7.610 8.669 1.00 0.00 C ATOM 689 CG ASP A 43 -5.127 -8.692 9.698 1.00 0.00 C ATOM 690 OD1 ASP A 43 -4.219 -9.104 10.380 1.00 0.00 O ATOM 691 OD2 ASP A 43 -6.281 -8.984 9.905 1.00 0.00 O ATOM 0 H ASP A 43 -2.884 -9.200 8.405 1.00 0.00 H new ATOM 0 HA ASP A 43 -3.261 -6.367 7.892 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -5.449 -6.741 8.882 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.115 -7.974 7.683 1.00 0.00 H new ATOM 696 N ALA A 44 -1.809 -7.145 10.485 1.00 0.00 N ATOM 697 CA ALA A 44 -1.393 -6.875 11.856 1.00 0.00 C ATOM 698 C ALA A 44 -0.772 -5.488 11.979 1.00 0.00 C ATOM 699 O ALA A 44 -0.600 -4.971 13.083 1.00 0.00 O ATOM 700 CB ALA A 44 -0.412 -7.938 12.329 1.00 0.00 C ATOM 0 H ALA A 44 -1.172 -7.746 9.961 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.279 -6.905 12.490 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.110 -7.724 13.354 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.889 -8.917 12.288 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.466 -7.935 11.684 1.00 0.00 H new ATOM 706 N ALA A 45 -0.438 -4.891 10.840 1.00 0.00 N ATOM 707 CA ALA A 45 0.095 -3.534 10.816 1.00 0.00 C ATOM 708 C ALA A 45 0.313 -3.056 9.385 1.00 0.00 C ATOM 709 O ALA A 45 0.796 -3.806 8.536 1.00 0.00 O ATOM 710 CB ALA A 45 1.395 -3.464 11.602 1.00 0.00 C ATOM 0 H ALA A 45 -0.527 -5.325 9.921 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.635 -2.874 11.284 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.782 -2.445 11.576 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.211 -3.756 12.636 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.125 -4.141 11.158 1.00 0.00 H new ATOM 716 N VAL A 46 -0.046 -1.803 9.122 1.00 0.00 N ATOM 717 CA VAL A 46 0.286 -1.162 7.856 1.00 0.00 C ATOM 718 C VAL A 46 0.725 0.282 8.070 1.00 0.00 C ATOM 719 O VAL A 46 0.080 1.038 8.797 1.00 0.00 O ATOM 720 CB VAL A 46 -0.905 -1.188 6.880 1.00 0.00 C ATOM 721 CG1 VAL A 46 -0.535 -0.512 5.569 1.00 0.00 C ATOM 722 CG2 VAL A 46 -1.358 -2.619 6.631 1.00 0.00 C ATOM 0 H VAL A 46 -0.567 -1.212 9.770 1.00 0.00 H new ATOM 0 HA VAL A 46 1.110 -1.729 7.422 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.731 -0.638 7.330 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.389 -0.540 4.892 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -0.257 0.524 5.760 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.306 -1.035 5.114 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.200 -2.619 5.939 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.536 -3.191 6.202 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.663 -3.073 7.574 1.00 0.00 H new ATOM 732 N THR A 47 1.826 0.662 7.430 1.00 0.00 N ATOM 733 CA THR A 47 2.203 2.067 7.323 1.00 0.00 C ATOM 734 C THR A 47 2.938 2.341 6.017 1.00 0.00 C ATOM 735 O THR A 47 3.630 1.471 5.488 1.00 0.00 O ATOM 736 CB THR A 47 3.090 2.505 8.503 1.00 0.00 C ATOM 737 OG1 THR A 47 3.338 3.915 8.421 1.00 0.00 O ATOM 738 CG2 THR A 47 4.415 1.759 8.479 1.00 0.00 C ATOM 0 H THR A 47 2.473 0.016 6.977 1.00 0.00 H new ATOM 0 HA THR A 47 1.278 2.644 7.343 1.00 0.00 H new ATOM 0 HB THR A 47 2.571 2.274 9.433 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.901 4.192 9.174 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.029 2.081 9.320 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.231 0.687 8.554 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.936 1.973 7.546 1.00 0.00 H new ATOM 746 N PHE A 48 2.785 3.556 5.501 1.00 0.00 N ATOM 747 CA PHE A 48 3.394 3.930 4.229 1.00 0.00 C ATOM 748 C PHE A 48 3.623 5.437 4.158 1.00 0.00 C ATOM 749 O PHE A 48 3.128 6.190 4.995 1.00 0.00 O ATOM 750 CB PHE A 48 2.518 3.471 3.062 1.00 0.00 C ATOM 751 CG PHE A 48 1.196 4.179 2.981 1.00 0.00 C ATOM 752 CD1 PHE A 48 0.125 3.769 3.760 1.00 0.00 C ATOM 753 CD2 PHE A 48 1.021 5.257 2.127 1.00 0.00 C ATOM 754 CE1 PHE A 48 -1.093 4.418 3.686 1.00 0.00 C ATOM 755 CE2 PHE A 48 -0.195 5.908 2.051 1.00 0.00 C ATOM 756 CZ PHE A 48 -1.252 5.489 2.831 1.00 0.00 C ATOM 0 H PHE A 48 2.244 4.299 5.944 1.00 0.00 H new ATOM 0 HA PHE A 48 4.362 3.433 4.157 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.061 3.627 2.130 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.341 2.399 3.153 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.244 2.932 4.433 1.00 0.00 H new ATOM 0 HD2 PHE A 48 1.845 5.592 1.514 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -1.920 4.087 4.297 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -0.318 6.746 1.380 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.203 5.998 2.773 1.00 0.00 H new ATOM 766 N GLU A 49 4.378 5.867 3.151 1.00 0.00 N ATOM 767 CA GLU A 49 4.615 7.288 2.930 1.00 0.00 C ATOM 768 C GLU A 49 3.621 7.854 1.919 1.00 0.00 C ATOM 769 O GLU A 49 3.292 7.224 0.914 1.00 0.00 O ATOM 770 CB GLU A 49 6.049 7.524 2.451 1.00 0.00 C ATOM 771 CG GLU A 49 7.119 7.198 3.483 1.00 0.00 C ATOM 772 CD GLU A 49 8.494 7.516 2.966 1.00 0.00 C ATOM 773 OE1 GLU A 49 8.602 7.919 1.832 1.00 0.00 O ATOM 774 OE2 GLU A 49 9.424 7.464 3.735 1.00 0.00 O ATOM 0 H GLU A 49 4.835 5.252 2.477 1.00 0.00 H new ATOM 0 HA GLU A 49 4.473 7.806 3.878 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.225 6.921 1.560 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.153 8.568 2.155 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.932 7.764 4.395 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.063 6.142 3.746 1.00 0.00 H new ATOM 781 N PRO A 50 3.131 9.072 2.192 1.00 0.00 N ATOM 782 CA PRO A 50 2.114 9.722 1.358 1.00 0.00 C ATOM 783 C PRO A 50 2.643 10.079 -0.027 1.00 0.00 C ATOM 784 O PRO A 50 3.632 10.802 -0.158 1.00 0.00 O ATOM 785 CB PRO A 50 1.723 10.969 2.156 1.00 0.00 C ATOM 786 CG PRO A 50 2.893 11.224 3.044 1.00 0.00 C ATOM 787 CD PRO A 50 3.426 9.862 3.401 1.00 0.00 C ATOM 0 HA PRO A 50 1.265 9.067 1.162 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.531 11.817 1.499 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.814 10.802 2.734 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.650 11.821 2.536 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.597 11.776 3.936 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.494 9.889 3.617 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.933 9.452 4.283 1.00 0.00 H new ATOM 795 N THR A 51 1.979 9.569 -1.060 1.00 0.00 N ATOM 796 CA THR A 51 2.350 9.879 -2.435 1.00 0.00 C ATOM 797 C THR A 51 1.117 9.996 -3.323 1.00 0.00 C ATOM 798 O THR A 51 0.020 9.592 -2.937 1.00 0.00 O ATOM 799 CB THR A 51 3.293 8.811 -3.018 1.00 0.00 C ATOM 800 OG1 THR A 51 2.712 7.512 -2.848 1.00 0.00 O ATOM 801 CG2 THR A 51 4.644 8.854 -2.322 1.00 0.00 C ATOM 0 H THR A 51 1.182 8.939 -0.970 1.00 0.00 H new ATOM 0 HA THR A 51 2.870 10.836 -2.414 1.00 0.00 H new ATOM 0 HB THR A 51 3.437 9.016 -4.079 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.737 7.594 -2.794 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.297 8.092 -2.748 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.094 9.837 -2.462 1.00 0.00 H new ATOM 0 HG23 THR A 51 4.511 8.664 -1.257 1.00 0.00 H new ATOM 809 N THR A 52 1.303 10.552 -4.517 1.00 0.00 N ATOM 810 CA THR A 52 0.204 10.727 -5.458 1.00 0.00 C ATOM 811 C THR A 52 0.720 10.859 -6.886 1.00 0.00 C ATOM 812 O THR A 52 1.785 11.427 -7.123 1.00 0.00 O ATOM 813 CB THR A 52 -0.643 11.966 -5.114 1.00 0.00 C ATOM 814 OG1 THR A 52 -1.725 12.083 -6.046 1.00 0.00 O ATOM 815 CG2 THR A 52 0.207 13.226 -5.168 1.00 0.00 C ATOM 0 H THR A 52 2.205 10.889 -4.855 1.00 0.00 H new ATOM 0 HA THR A 52 -0.422 9.838 -5.380 1.00 0.00 H new ATOM 0 HB THR A 52 -1.036 11.849 -4.104 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.264 12.871 -5.824 1.00 0.00 H new ATOM 0 HG21 THR A 52 -0.409 14.091 -4.922 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.023 13.145 -4.450 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.617 13.346 -6.171 1.00 0.00 H new ATOM 823 N ASN A 53 -0.042 10.328 -7.837 1.00 0.00 N ATOM 824 CA ASN A 53 0.291 10.465 -9.250 1.00 0.00 C ATOM 825 C ASN A 53 -0.773 11.277 -9.983 1.00 0.00 C ATOM 826 O ASN A 53 -1.885 11.452 -9.488 1.00 0.00 O ATOM 827 CB ASN A 53 0.472 9.113 -9.914 1.00 0.00 C ATOM 828 CG ASN A 53 1.500 8.244 -9.245 1.00 0.00 C ATOM 829 OD1 ASN A 53 2.687 8.588 -9.182 1.00 0.00 O ATOM 830 ND2 ASN A 53 1.069 7.085 -8.818 1.00 0.00 N ATOM 0 H ASN A 53 -0.895 9.799 -7.654 1.00 0.00 H new ATOM 0 HA ASN A 53 1.240 10.998 -9.310 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.484 8.590 -9.920 1.00 0.00 H new ATOM 0 HB3 ASN A 53 0.759 9.265 -10.955 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.723 6.417 -8.410 1.00 0.00 H new ATOM 0 HD22 ASN A 53 0.079 6.850 -8.893 1.00 0.00 H new ATOM 837 N ASN A 54 -0.422 11.770 -11.167 1.00 0.00 N ATOM 838 CA ASN A 54 -1.377 12.476 -12.014 1.00 0.00 C ATOM 839 C ASN A 54 -2.445 11.522 -12.543 1.00 0.00 C ATOM 840 O ASN A 54 -3.537 11.944 -12.925 1.00 0.00 O ATOM 841 CB ASN A 54 -0.684 13.183 -13.164 1.00 0.00 C ATOM 842 CG ASN A 54 0.096 14.397 -12.745 1.00 0.00 C ATOM 843 OD1 ASN A 54 -0.140 14.976 -11.678 1.00 0.00 O ATOM 844 ND2 ASN A 54 0.970 14.835 -13.616 1.00 0.00 N ATOM 0 H ASN A 54 0.516 11.694 -11.561 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.862 13.233 -11.397 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -0.011 12.482 -13.657 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.431 13.479 -13.900 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.492 15.691 -13.428 1.00 0.00 H new ATOM 0 HD22 ASN A 54 1.128 14.321 -14.482 1.00 0.00 H new ATOM 851 N LYS A 55 -2.121 10.234 -12.563 1.00 0.00 N ATOM 852 CA LYS A 55 -3.053 9.217 -13.039 1.00 0.00 C ATOM 853 C LYS A 55 -3.839 8.616 -11.879 1.00 0.00 C ATOM 854 O LYS A 55 -4.731 7.793 -12.082 1.00 0.00 O ATOM 855 CB LYS A 55 -2.308 8.119 -13.799 1.00 0.00 C ATOM 856 CG LYS A 55 -1.644 8.586 -15.088 1.00 0.00 C ATOM 857 CD LYS A 55 -0.925 7.441 -15.785 1.00 0.00 C ATOM 858 CE LYS A 55 -0.253 7.908 -17.068 1.00 0.00 C ATOM 859 NZ LYS A 55 0.420 6.789 -17.783 1.00 0.00 N ATOM 0 H LYS A 55 -1.220 9.869 -12.255 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.757 9.696 -13.719 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.546 7.694 -13.145 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.008 7.318 -14.035 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.396 9.006 -15.756 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.934 9.383 -14.866 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.178 7.016 -15.115 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.636 6.647 -16.013 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.997 8.362 -17.723 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.479 8.681 -16.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.865 7.149 -18.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.148 6.372 -17.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.282 6.063 -18.030 1.00 0.00 H new ATOM 873 N GLY A 56 -3.502 9.031 -10.661 1.00 0.00 N ATOM 874 CA GLY A 56 -4.201 8.538 -9.489 1.00 0.00 C ATOM 875 C GLY A 56 -3.299 8.438 -8.275 1.00 0.00 C ATOM 876 O GLY A 56 -2.074 8.393 -8.404 1.00 0.00 O ATOM 0 H GLY A 56 -2.757 9.700 -10.466 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -5.037 9.200 -9.263 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.622 7.556 -9.707 1.00 0.00 H new ATOM 880 N LEU A 57 -3.903 8.405 -7.092 1.00 0.00 N ATOM 881 CA LEU A 57 -3.145 8.377 -5.846 1.00 0.00 C ATOM 882 C LEU A 57 -2.546 6.996 -5.604 1.00 0.00 C ATOM 883 O LEU A 57 -3.193 5.977 -5.845 1.00 0.00 O ATOM 884 CB LEU A 57 -4.040 8.787 -4.671 1.00 0.00 C ATOM 885 CG LEU A 57 -4.175 10.299 -4.449 1.00 0.00 C ATOM 886 CD1 LEU A 57 -4.833 10.947 -5.659 1.00 0.00 C ATOM 887 CD2 LEU A 57 -4.989 10.558 -3.190 1.00 0.00 C ATOM 0 H LEU A 57 -4.916 8.397 -6.970 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.325 9.091 -5.928 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.034 8.369 -4.829 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -3.646 8.336 -3.760 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.185 10.738 -4.323 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.925 12.020 -5.492 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.223 10.768 -6.544 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.824 10.517 -5.808 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.084 11.632 -3.033 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -5.980 10.118 -3.301 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.486 10.109 -2.333 1.00 0.00 H new ATOM 899 N SER A 58 -1.307 6.970 -5.124 1.00 0.00 N ATOM 900 CA SER A 58 -0.591 5.714 -4.924 1.00 0.00 C ATOM 901 C SER A 58 0.026 5.658 -3.530 1.00 0.00 C ATOM 902 O SER A 58 0.146 6.677 -2.849 1.00 0.00 O ATOM 903 CB SER A 58 0.480 5.547 -5.984 1.00 0.00 C ATOM 904 OG SER A 58 -0.068 5.305 -7.251 1.00 0.00 O ATOM 0 H SER A 58 -0.778 7.803 -4.866 1.00 0.00 H new ATOM 0 HA SER A 58 -1.304 4.894 -5.013 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.096 6.445 -6.021 1.00 0.00 H new ATOM 0 HB3 SER A 58 1.136 4.721 -5.709 1.00 0.00 H new ATOM 0 HG SER A 58 -0.476 4.414 -7.266 1.00 0.00 H new ATOM 910 N ALA A 59 0.414 4.458 -3.110 1.00 0.00 N ATOM 911 CA ALA A 59 1.078 4.276 -1.826 1.00 0.00 C ATOM 912 C ALA A 59 2.524 3.827 -2.012 1.00 0.00 C ATOM 913 O ALA A 59 2.809 2.939 -2.815 1.00 0.00 O ATOM 914 CB ALA A 59 0.317 3.270 -0.975 1.00 0.00 C ATOM 0 H ALA A 59 0.280 3.598 -3.641 1.00 0.00 H new ATOM 0 HA ALA A 59 1.087 5.237 -1.312 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.825 3.144 -0.019 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.697 3.632 -0.803 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.277 2.312 -1.493 1.00 0.00 H new ATOM 920 N TYR A 60 3.431 4.447 -1.266 1.00 0.00 N ATOM 921 CA TYR A 60 4.859 4.220 -1.456 1.00 0.00 C ATOM 922 C TYR A 60 5.542 3.897 -0.130 1.00 0.00 C ATOM 923 O TYR A 60 5.144 4.396 0.922 1.00 0.00 O ATOM 924 CB TYR A 60 5.515 5.444 -2.102 1.00 0.00 C ATOM 925 CG TYR A 60 7.003 5.297 -2.322 1.00 0.00 C ATOM 926 CD1 TYR A 60 7.498 4.491 -3.338 1.00 0.00 C ATOM 927 CD2 TYR A 60 7.911 5.965 -1.514 1.00 0.00 C ATOM 928 CE1 TYR A 60 8.856 4.353 -3.543 1.00 0.00 C ATOM 929 CE2 TYR A 60 9.272 5.834 -1.711 1.00 0.00 C ATOM 930 CZ TYR A 60 9.742 5.027 -2.727 1.00 0.00 C ATOM 931 OH TYR A 60 11.096 4.894 -2.927 1.00 0.00 O ATOM 0 H TYR A 60 3.204 5.110 -0.525 1.00 0.00 H new ATOM 0 HA TYR A 60 4.978 3.364 -2.121 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.033 5.639 -3.060 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.335 6.315 -1.472 1.00 0.00 H new ATOM 0 HD1 TYR A 60 6.808 3.963 -3.979 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.548 6.598 -0.718 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.223 3.721 -4.338 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.965 6.361 -1.072 1.00 0.00 H new ATOM 0 HH TYR A 60 11.579 5.435 -2.268 1.00 0.00 H new ATOM 941 N ALA A 61 6.570 3.058 -0.191 1.00 0.00 N ATOM 942 CA ALA A 61 7.262 2.610 1.011 1.00 0.00 C ATOM 943 C ALA A 61 6.298 1.931 1.979 1.00 0.00 C ATOM 944 O ALA A 61 6.223 2.293 3.152 1.00 0.00 O ATOM 945 CB ALA A 61 7.955 3.781 1.690 1.00 0.00 C ATOM 0 H ALA A 61 6.942 2.675 -1.060 1.00 0.00 H new ATOM 0 HA ALA A 61 8.014 1.879 0.715 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.467 3.431 2.586 1.00 0.00 H new ATOM 0 HB2 ALA A 61 8.680 4.221 1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.215 4.532 1.966 1.00 0.00 H new ATOM 951 N VAL A 62 5.561 0.944 1.477 1.00 0.00 N ATOM 952 CA VAL A 62 4.557 0.256 2.279 1.00 0.00 C ATOM 953 C VAL A 62 5.198 -0.793 3.181 1.00 0.00 C ATOM 954 O VAL A 62 5.987 -1.621 2.724 1.00 0.00 O ATOM 955 CB VAL A 62 3.493 -0.422 1.395 1.00 0.00 C ATOM 956 CG1 VAL A 62 2.490 -1.177 2.254 1.00 0.00 C ATOM 957 CG2 VAL A 62 2.783 0.609 0.531 1.00 0.00 C ATOM 0 H VAL A 62 5.641 0.604 0.519 1.00 0.00 H new ATOM 0 HA VAL A 62 4.073 1.014 2.895 1.00 0.00 H new ATOM 0 HB VAL A 62 3.993 -1.136 0.740 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.746 -1.650 1.613 1.00 0.00 H new ATOM 0 HG12 VAL A 62 3.009 -1.941 2.833 1.00 0.00 H new ATOM 0 HG13 VAL A 62 1.996 -0.482 2.932 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.035 0.113 -0.087 1.00 0.00 H new ATOM 0 HG22 VAL A 62 2.295 1.345 1.170 1.00 0.00 H new ATOM 0 HG23 VAL A 62 3.509 1.109 -0.110 1.00 0.00 H new ATOM 967 N LYS A 63 4.855 -0.752 4.463 1.00 0.00 N ATOM 968 CA LYS A 63 5.515 -1.586 5.460 1.00 0.00 C ATOM 969 C LYS A 63 4.493 -2.254 6.374 1.00 0.00 C ATOM 970 O LYS A 63 3.596 -1.597 6.902 1.00 0.00 O ATOM 971 CB LYS A 63 6.502 -0.759 6.285 1.00 0.00 C ATOM 972 CG LYS A 63 7.289 -1.560 7.314 1.00 0.00 C ATOM 973 CD LYS A 63 8.289 -0.683 8.052 1.00 0.00 C ATOM 974 CE LYS A 63 9.028 -1.467 9.126 1.00 0.00 C ATOM 975 NZ LYS A 63 10.055 -0.638 9.814 1.00 0.00 N ATOM 0 H LYS A 63 4.122 -0.149 4.837 1.00 0.00 H new ATOM 0 HA LYS A 63 6.067 -2.366 4.935 1.00 0.00 H new ATOM 0 HB2 LYS A 63 7.204 -0.272 5.608 1.00 0.00 H new ATOM 0 HB3 LYS A 63 5.954 0.031 6.799 1.00 0.00 H new ATOM 0 HG2 LYS A 63 6.602 -2.012 8.029 1.00 0.00 H new ATOM 0 HG3 LYS A 63 7.815 -2.376 6.818 1.00 0.00 H new ATOM 0 HD2 LYS A 63 9.006 -0.270 7.343 1.00 0.00 H new ATOM 0 HD3 LYS A 63 7.769 0.160 8.507 1.00 0.00 H new ATOM 0 HE2 LYS A 63 8.313 -1.840 9.859 1.00 0.00 H new ATOM 0 HE3 LYS A 63 9.506 -2.337 8.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 10.535 -1.210 10.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 10.752 -0.302 9.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 9.596 0.178 10.266 1.00 0.00 H new ATOM 989 N VAL A 64 4.636 -3.563 6.559 1.00 0.00 N ATOM 990 CA VAL A 64 3.930 -4.267 7.623 1.00 0.00 C ATOM 991 C VAL A 64 4.826 -4.467 8.839 1.00 0.00 C ATOM 992 O VAL A 64 5.904 -5.052 8.738 1.00 0.00 O ATOM 993 CB VAL A 64 3.411 -5.637 7.148 1.00 0.00 C ATOM 994 CG1 VAL A 64 2.747 -6.383 8.295 1.00 0.00 C ATOM 995 CG2 VAL A 64 2.438 -5.467 5.990 1.00 0.00 C ATOM 0 H VAL A 64 5.235 -4.157 5.985 1.00 0.00 H new ATOM 0 HA VAL A 64 3.079 -3.645 7.901 1.00 0.00 H new ATOM 0 HB VAL A 64 4.261 -6.225 6.801 1.00 0.00 H new ATOM 0 HG11 VAL A 64 2.386 -7.349 7.941 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.470 -6.537 9.096 1.00 0.00 H new ATOM 0 HG13 VAL A 64 1.908 -5.798 8.672 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.082 -6.445 5.668 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.591 -4.861 6.312 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.943 -4.973 5.160 1.00 0.00 H new ATOM 1005 N VAL A 65 4.372 -3.979 9.988 1.00 0.00 N ATOM 1006 CA VAL A 65 5.223 -3.882 11.168 1.00 0.00 C ATOM 1007 C VAL A 65 5.008 -5.068 12.101 1.00 0.00 C ATOM 1008 O VAL A 65 3.910 -5.303 12.603 1.00 0.00 O ATOM 1009 CB VAL A 65 4.966 -2.576 11.944 1.00 0.00 C ATOM 1010 CG1 VAL A 65 5.847 -2.510 13.182 1.00 0.00 C ATOM 1011 CG2 VAL A 65 5.212 -1.369 11.052 1.00 0.00 C ATOM 0 H VAL A 65 3.419 -3.644 10.127 1.00 0.00 H new ATOM 0 HA VAL A 65 6.254 -3.886 10.814 1.00 0.00 H new ATOM 0 HB VAL A 65 3.923 -2.564 12.261 1.00 0.00 H new ATOM 0 HG11 VAL A 65 5.652 -1.581 13.718 1.00 0.00 H new ATOM 0 HG12 VAL A 65 5.626 -3.357 13.832 1.00 0.00 H new ATOM 0 HG13 VAL A 65 6.895 -2.545 12.885 1.00 0.00 H new ATOM 0 HG21 VAL A 65 5.026 -0.455 11.617 1.00 0.00 H new ATOM 0 HG22 VAL A 65 6.245 -1.377 10.706 1.00 0.00 H new ATOM 0 HG23 VAL A 65 4.541 -1.408 10.194 1.00 0.00 H new