USER MOD reduce.3.24.130724 H: found=0, std=0, add=557, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 558 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 65 GLN :FLIP amide:sc=-0.00264 F(o=-1.2,f=-0.0026) USER MOD Set 1.2: A 72 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 14 ASN :FLIP amide:sc= 0.337 F(o=0.034,f=0.7) USER MOD Set 2.2: A 18 GLN :FLIP amide:sc= 0 F(o=-0.43,f=0.7) USER MOD Set 2.3: A 30 TYR OH : rot 161:sc= 0.364 USER MOD Set 3.1: A 24 THR OG1 : rot 180:sc= 1.07 USER MOD Set 3.2: A 26 THR OG1 : rot -102:sc= 0.904 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 170:sc= -0.911 (180deg=-1.21!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.311 K(o=-0.31,f=-1.6) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.23 F(o=-1.2,f=-0.23) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 98:sc= 0.788 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HE2:sc= 0.713 K(o=0.71,f=-6!) USER MOD Single : A 50 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -33:sc= 1.17 USER MOD Single : A 58 GLN :FLIP amide:sc= -0.0119 F(o=-1.2,f=-0.012) USER MOD Single : A 60 THR OG1 : rot -170:sc= -2.03! USER MOD Single : A 64 TYR OH : rot 130:sc= -0.105 USER MOD Single : A 69 ASN : amide:sc= 0.0444 K(o=0.044,f=-2.4!) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -5.549 -6.593 -5.571 1.00 0.57 N ATOM 32 CA GLU A 3 -4.716 -6.634 -4.379 1.00 0.47 C ATOM 33 C GLU A 3 -3.409 -7.364 -4.650 1.00 0.42 C ATOM 34 O GLU A 3 -3.333 -8.227 -5.533 1.00 0.50 O ATOM 35 CB GLU A 3 -5.476 -7.297 -3.224 1.00 0.58 C ATOM 36 CG GLU A 3 -6.736 -6.538 -2.839 1.00 0.70 C ATOM 37 CD GLU A 3 -7.453 -7.137 -1.653 1.00 1.26 C ATOM 38 OE1 GLU A 3 -8.057 -8.219 -1.802 1.00 1.35 O ATOM 39 OE2 GLU A 3 -7.445 -6.513 -0.573 1.00 1.99 O ATOM 0 HA GLU A 3 -4.474 -5.610 -4.096 1.00 0.47 H new ATOM 0 HB2 GLU A 3 -5.742 -8.315 -3.507 1.00 0.58 H new ATOM 0 HB3 GLU A 3 -4.820 -7.368 -2.356 1.00 0.58 H new ATOM 0 HG2 GLU A 3 -6.475 -5.504 -2.613 1.00 0.70 H new ATOM 0 HG3 GLU A 3 -7.414 -6.516 -3.692 1.00 0.70 H new ATOM 46 N TRP A 4 -2.385 -6.999 -3.899 1.00 0.36 N ATOM 47 CA TRP A 4 -1.075 -7.620 -4.019 1.00 0.38 C ATOM 48 C TRP A 4 -0.620 -8.117 -2.657 1.00 0.34 C ATOM 49 O TRP A 4 -1.029 -7.575 -1.629 1.00 0.34 O ATOM 50 CB TRP A 4 -0.047 -6.625 -4.565 1.00 0.45 C ATOM 51 CG TRP A 4 -0.228 -6.277 -6.011 1.00 0.57 C ATOM 52 CD1 TRP A 4 0.214 -6.992 -7.086 1.00 1.00 C ATOM 53 CD2 TRP A 4 -0.887 -5.122 -6.542 1.00 0.51 C ATOM 54 NE1 TRP A 4 -0.126 -6.352 -8.252 1.00 1.17 N ATOM 55 CE2 TRP A 4 -0.802 -5.202 -7.945 1.00 0.84 C ATOM 56 CE3 TRP A 4 -1.537 -4.028 -5.968 1.00 0.53 C ATOM 57 CZ2 TRP A 4 -1.346 -4.230 -8.780 1.00 0.89 C ATOM 58 CZ3 TRP A 4 -2.078 -3.064 -6.799 1.00 0.60 C ATOM 59 CH2 TRP A 4 -1.977 -3.169 -8.190 1.00 0.65 C ATOM 0 H TRP A 4 -2.436 -6.267 -3.191 1.00 0.36 H new ATOM 0 HA TRP A 4 -1.153 -8.457 -4.713 1.00 0.38 H new ATOM 0 HB2 TRP A 4 -0.097 -5.710 -3.975 1.00 0.45 H new ATOM 0 HB3 TRP A 4 0.951 -7.040 -4.426 1.00 0.45 H new ATOM 0 HD1 TRP A 4 0.753 -7.926 -7.028 1.00 1.00 H new ATOM 0 HE1 TRP A 4 0.090 -6.680 -9.193 1.00 1.17 H new ATOM 0 HE3 TRP A 4 -1.616 -3.936 -4.895 1.00 0.53 H new ATOM 0 HZ2 TRP A 4 -1.273 -4.310 -9.854 1.00 0.89 H new ATOM 0 HZ3 TRP A 4 -2.587 -2.216 -6.366 1.00 0.60 H new ATOM 0 HH2 TRP A 4 -2.406 -2.397 -8.811 1.00 0.65 H new ATOM 70 N THR A 5 0.227 -9.133 -2.649 1.00 0.37 N ATOM 71 CA THR A 5 0.766 -9.656 -1.408 1.00 0.39 C ATOM 72 C THR A 5 2.052 -8.914 -1.061 1.00 0.35 C ATOM 73 O THR A 5 3.121 -9.209 -1.596 1.00 0.44 O ATOM 74 CB THR A 5 1.048 -11.165 -1.525 1.00 0.55 C ATOM 75 OG1 THR A 5 -0.087 -11.829 -2.102 1.00 1.13 O ATOM 76 CG2 THR A 5 1.349 -11.767 -0.163 1.00 1.11 C ATOM 0 H THR A 5 0.555 -9.611 -3.488 1.00 0.37 H new ATOM 0 HA THR A 5 0.030 -9.507 -0.618 1.00 0.39 H new ATOM 0 HB THR A 5 1.919 -11.301 -2.166 1.00 0.55 H new ATOM 0 HG1 THR A 5 0.098 -12.789 -2.176 1.00 1.13 H new ATOM 0 HG21 THR A 5 1.545 -12.834 -0.272 1.00 1.11 H new ATOM 0 HG22 THR A 5 2.225 -11.279 0.265 1.00 1.11 H new ATOM 0 HG23 THR A 5 0.494 -11.621 0.497 1.00 1.11 H new ATOM 84 N LEU A 6 1.932 -7.948 -0.171 1.00 0.30 N ATOM 85 CA LEU A 6 3.029 -7.053 0.150 1.00 0.34 C ATOM 86 C LEU A 6 3.621 -7.384 1.513 1.00 0.42 C ATOM 87 O LEU A 6 2.976 -7.178 2.536 1.00 0.75 O ATOM 88 CB LEU A 6 2.529 -5.604 0.158 1.00 0.42 C ATOM 89 CG LEU A 6 1.708 -5.181 -1.065 1.00 0.47 C ATOM 90 CD1 LEU A 6 1.097 -3.808 -0.847 1.00 0.66 C ATOM 91 CD2 LEU A 6 2.569 -5.174 -2.314 1.00 0.53 C ATOM 0 H LEU A 6 1.075 -7.761 0.349 1.00 0.30 H new ATOM 0 HA LEU A 6 3.802 -7.177 -0.608 1.00 0.34 H new ATOM 0 HB2 LEU A 6 1.922 -5.453 1.051 1.00 0.42 H new ATOM 0 HB3 LEU A 6 3.390 -4.942 0.242 1.00 0.42 H new ATOM 0 HG LEU A 6 0.905 -5.906 -1.200 1.00 0.47 H new ATOM 0 HD11 LEU A 6 0.518 -3.524 -1.725 1.00 0.66 H new ATOM 0 HD12 LEU A 6 0.444 -3.835 0.025 1.00 0.66 H new ATOM 0 HD13 LEU A 6 1.890 -3.078 -0.684 1.00 0.66 H new ATOM 0 HD21 LEU A 6 1.966 -4.871 -3.170 1.00 0.53 H new ATOM 0 HD22 LEU A 6 3.393 -4.472 -2.184 1.00 0.53 H new ATOM 0 HD23 LEU A 6 2.968 -6.174 -2.487 1.00 0.53 H new ATOM 103 N ASP A 7 4.834 -7.914 1.524 1.00 0.38 N ATOM 104 CA ASP A 7 5.558 -8.115 2.775 1.00 0.44 C ATOM 105 C ASP A 7 6.449 -6.908 3.039 1.00 0.39 C ATOM 106 O ASP A 7 7.538 -6.799 2.474 1.00 0.46 O ATOM 107 CB ASP A 7 6.412 -9.391 2.742 1.00 0.58 C ATOM 108 CG ASP A 7 5.595 -10.662 2.581 1.00 1.30 C ATOM 109 OD1 ASP A 7 4.809 -11.005 3.494 1.00 1.67 O ATOM 110 OD2 ASP A 7 5.754 -11.341 1.539 1.00 2.12 O ATOM 0 H ASP A 7 5.337 -8.212 0.688 1.00 0.38 H new ATOM 0 HA ASP A 7 4.826 -8.228 3.575 1.00 0.44 H new ATOM 0 HB2 ASP A 7 7.125 -9.320 1.921 1.00 0.58 H new ATOM 0 HB3 ASP A 7 6.991 -9.455 3.663 1.00 0.58 H new ATOM 115 N ILE A 8 5.981 -5.997 3.879 1.00 0.35 N ATOM 116 CA ILE A 8 6.707 -4.762 4.151 1.00 0.32 C ATOM 117 C ILE A 8 7.470 -4.848 5.472 1.00 0.30 C ATOM 118 O ILE A 8 6.887 -5.133 6.521 1.00 0.35 O ATOM 119 CB ILE A 8 5.746 -3.550 4.182 1.00 0.37 C ATOM 120 CG1 ILE A 8 5.105 -3.343 2.804 1.00 0.52 C ATOM 121 CG2 ILE A 8 6.467 -2.282 4.625 1.00 0.44 C ATOM 122 CD1 ILE A 8 6.106 -3.124 1.685 1.00 0.91 C ATOM 0 H ILE A 8 5.100 -6.088 4.386 1.00 0.35 H new ATOM 0 HA ILE A 8 7.425 -4.623 3.342 1.00 0.32 H new ATOM 0 HB ILE A 8 4.963 -3.762 4.909 1.00 0.37 H new ATOM 0 HG12 ILE A 8 4.493 -4.213 2.565 1.00 0.52 H new ATOM 0 HG13 ILE A 8 4.435 -2.485 2.851 1.00 0.52 H new ATOM 0 HG21 ILE A 8 5.764 -1.449 4.636 1.00 0.44 H new ATOM 0 HG22 ILE A 8 6.875 -2.426 5.625 1.00 0.44 H new ATOM 0 HG23 ILE A 8 7.278 -2.063 3.930 1.00 0.44 H new ATOM 0 HD11 ILE A 8 5.575 -2.986 0.743 1.00 0.91 H new ATOM 0 HD12 ILE A 8 6.702 -2.237 1.899 1.00 0.91 H new ATOM 0 HD13 ILE A 8 6.761 -3.992 1.608 1.00 0.91 H new ATOM 134 N PRO A 9 8.799 -4.637 5.416 1.00 0.26 N ATOM 135 CA PRO A 9 9.674 -4.643 6.597 1.00 0.26 C ATOM 136 C PRO A 9 9.366 -3.520 7.588 1.00 0.27 C ATOM 137 O PRO A 9 8.725 -2.527 7.247 1.00 0.32 O ATOM 138 CB PRO A 9 11.080 -4.444 6.008 1.00 0.29 C ATOM 139 CG PRO A 9 10.951 -4.810 4.573 1.00 0.35 C ATOM 140 CD PRO A 9 9.564 -4.406 4.181 1.00 0.29 C ATOM 0 HA PRO A 9 9.549 -5.563 7.168 1.00 0.26 H new ATOM 0 HB2 PRO A 9 11.414 -3.413 6.124 1.00 0.29 H new ATOM 0 HB3 PRO A 9 11.812 -5.075 6.512 1.00 0.29 H new ATOM 0 HG2 PRO A 9 11.696 -4.294 3.968 1.00 0.35 H new ATOM 0 HG3 PRO A 9 11.105 -5.879 4.425 1.00 0.35 H new ATOM 0 HD2 PRO A 9 9.520 -3.363 3.866 1.00 0.29 H new ATOM 0 HD3 PRO A 9 9.186 -5.005 3.353 1.00 0.29 H new ATOM 148 N ALA A 10 9.853 -3.686 8.813 1.00 0.30 N ATOM 149 CA ALA A 10 9.686 -2.686 9.866 1.00 0.33 C ATOM 150 C ALA A 10 11.036 -2.086 10.225 1.00 0.35 C ATOM 151 O ALA A 10 11.295 -1.708 11.370 1.00 0.43 O ATOM 152 CB ALA A 10 9.026 -3.307 11.090 1.00 0.41 C ATOM 0 H ALA A 10 10.373 -4.514 9.105 1.00 0.30 H new ATOM 0 HA ALA A 10 9.037 -1.890 9.501 1.00 0.33 H new ATOM 0 HB1 ALA A 10 8.909 -2.549 11.864 1.00 0.41 H new ATOM 0 HB2 ALA A 10 8.047 -3.699 10.816 1.00 0.41 H new ATOM 0 HB3 ALA A 10 9.649 -4.118 11.467 1.00 0.41 H new ATOM 158 N GLN A 11 11.895 -2.021 9.224 1.00 0.34 N ATOM 159 CA GLN A 11 13.231 -1.478 9.379 1.00 0.40 C ATOM 160 C GLN A 11 13.288 -0.081 8.787 1.00 0.35 C ATOM 161 O GLN A 11 12.281 0.625 8.751 1.00 0.37 O ATOM 162 CB GLN A 11 14.245 -2.367 8.659 1.00 0.53 C ATOM 163 CG GLN A 11 14.202 -3.824 9.071 1.00 0.96 C ATOM 164 CD GLN A 11 15.148 -4.662 8.242 1.00 0.90 C ATOM 165 OE1 GLN A 11 14.646 -5.204 7.144 1.00 1.61 O flip ATOM 166 NE2 GLN A 11 16.314 -4.828 8.591 1.00 0.90 N flip ATOM 0 H GLN A 11 11.685 -2.344 8.280 1.00 0.34 H new ATOM 0 HA GLN A 11 13.473 -1.439 10.441 1.00 0.40 H new ATOM 0 HB2 GLN A 11 14.071 -2.300 7.585 1.00 0.53 H new ATOM 0 HB3 GLN A 11 15.247 -1.979 8.844 1.00 0.53 H new ATOM 0 HG2 GLN A 11 14.464 -3.913 10.125 1.00 0.96 H new ATOM 0 HG3 GLN A 11 13.186 -4.204 8.962 1.00 0.96 H new ATOM 0 HE21 GLN A 11 16.658 -4.390 9.446 1.00 0.90 H new ATOM 0 HE22 GLN A 11 16.938 -5.404 8.026 1.00 0.90 H new ATOM 175 N SER A 12 14.465 0.308 8.331 1.00 0.38 N ATOM 176 CA SER A 12 14.637 1.550 7.609 1.00 0.40 C ATOM 177 C SER A 12 13.677 1.607 6.419 1.00 0.36 C ATOM 178 O SER A 12 13.543 0.641 5.660 1.00 0.34 O ATOM 179 CB SER A 12 16.083 1.654 7.131 1.00 0.50 C ATOM 180 OG SER A 12 16.986 1.458 8.210 1.00 1.30 O ATOM 0 H SER A 12 15.324 -0.228 8.452 1.00 0.38 H new ATOM 0 HA SER A 12 14.413 2.389 8.268 1.00 0.40 H new ATOM 0 HB2 SER A 12 16.269 0.911 6.356 1.00 0.50 H new ATOM 0 HB3 SER A 12 16.253 2.633 6.682 1.00 0.50 H new ATOM 0 HG SER A 12 17.907 1.527 7.882 1.00 1.30 H new ATOM 186 N MET A 13 13.000 2.749 6.298 1.00 0.42 N ATOM 187 CA MET A 13 12.032 3.013 5.229 1.00 0.46 C ATOM 188 C MET A 13 12.599 2.654 3.860 1.00 0.42 C ATOM 189 O MET A 13 11.862 2.249 2.960 1.00 0.45 O ATOM 190 CB MET A 13 11.649 4.494 5.243 1.00 0.61 C ATOM 191 CG MET A 13 10.470 4.841 4.350 1.00 0.68 C ATOM 192 SD MET A 13 8.893 4.335 5.059 1.00 1.29 S ATOM 193 CE MET A 13 8.867 5.339 6.541 1.00 1.00 C ATOM 0 H MET A 13 13.109 3.528 6.947 1.00 0.42 H new ATOM 0 HA MET A 13 11.154 2.392 5.408 1.00 0.46 H new ATOM 0 HB2 MET A 13 11.414 4.787 6.266 1.00 0.61 H new ATOM 0 HB3 MET A 13 12.511 5.084 4.932 1.00 0.61 H new ATOM 0 HG2 MET A 13 10.457 5.917 4.173 1.00 0.68 H new ATOM 0 HG3 MET A 13 10.599 4.360 3.380 1.00 0.68 H new ATOM 0 HE1 MET A 13 7.882 5.280 7.003 1.00 1.00 H new ATOM 0 HE2 MET A 13 9.619 4.974 7.241 1.00 1.00 H new ATOM 0 HE3 MET A 13 9.085 6.375 6.282 1.00 1.00 H new ATOM 203 N ASN A 14 13.911 2.819 3.716 1.00 0.41 N ATOM 204 CA ASN A 14 14.617 2.472 2.488 1.00 0.45 C ATOM 205 C ASN A 14 14.331 1.027 2.074 1.00 0.41 C ATOM 206 O ASN A 14 14.078 0.748 0.904 1.00 0.47 O ATOM 207 CB ASN A 14 16.124 2.672 2.685 1.00 0.52 C ATOM 208 CG ASN A 14 16.954 2.263 1.476 1.00 1.32 C ATOM 209 OD1 ASN A 14 16.440 2.496 0.276 1.00 2.26 O flip ATOM 210 ND2 ASN A 14 18.069 1.761 1.626 1.00 1.85 N flip ATOM 0 H ASN A 14 14.514 3.197 4.447 1.00 0.41 H new ATOM 0 HA ASN A 14 14.262 3.127 1.692 1.00 0.45 H new ATOM 0 HB2 ASN A 14 16.317 3.721 2.910 1.00 0.52 H new ATOM 0 HB3 ASN A 14 16.449 2.095 3.551 1.00 0.52 H new ATOM 0 HD21 ASN A 14 18.432 1.596 2.565 1.00 1.85 H new ATOM 0 HD22 ASN A 14 18.629 1.510 0.811 1.00 1.85 H new ATOM 217 N SER A 15 14.333 0.119 3.041 1.00 0.36 N ATOM 218 CA SER A 15 14.152 -1.294 2.752 1.00 0.36 C ATOM 219 C SER A 15 12.695 -1.585 2.411 1.00 0.32 C ATOM 220 O SER A 15 12.401 -2.339 1.486 1.00 0.32 O ATOM 221 CB SER A 15 14.583 -2.133 3.957 1.00 0.38 C ATOM 222 OG SER A 15 15.844 -1.705 4.445 1.00 1.20 O ATOM 0 H SER A 15 14.458 0.337 4.030 1.00 0.36 H new ATOM 0 HA SER A 15 14.771 -1.556 1.894 1.00 0.36 H new ATOM 0 HB2 SER A 15 13.836 -2.053 4.747 1.00 0.38 H new ATOM 0 HB3 SER A 15 14.636 -3.184 3.674 1.00 0.38 H new ATOM 0 HG SER A 15 16.100 -2.253 5.216 1.00 1.20 H new ATOM 228 N ALA A 16 11.788 -0.968 3.163 1.00 0.31 N ATOM 229 CA ALA A 16 10.360 -1.155 2.957 1.00 0.32 C ATOM 230 C ALA A 16 9.932 -0.680 1.577 1.00 0.30 C ATOM 231 O ALA A 16 9.186 -1.366 0.879 1.00 0.29 O ATOM 232 CB ALA A 16 9.578 -0.421 4.027 1.00 0.38 C ATOM 0 H ALA A 16 12.021 -0.331 3.925 1.00 0.31 H new ATOM 0 HA ALA A 16 10.148 -2.222 3.026 1.00 0.32 H new ATOM 0 HB1 ALA A 16 8.511 -0.568 3.863 1.00 0.38 H new ATOM 0 HB2 ALA A 16 9.851 -0.809 5.008 1.00 0.38 H new ATOM 0 HB3 ALA A 16 9.809 0.643 3.981 1.00 0.38 H new ATOM 238 N LEU A 17 10.418 0.489 1.182 1.00 0.31 N ATOM 239 CA LEU A 17 10.057 1.068 -0.104 1.00 0.33 C ATOM 240 C LEU A 17 10.608 0.237 -1.260 1.00 0.32 C ATOM 241 O LEU A 17 9.881 -0.082 -2.199 1.00 0.35 O ATOM 242 CB LEU A 17 10.540 2.517 -0.199 1.00 0.38 C ATOM 243 CG LEU A 17 9.861 3.483 0.777 1.00 0.46 C ATOM 244 CD1 LEU A 17 10.382 4.897 0.584 1.00 0.92 C ATOM 245 CD2 LEU A 17 8.349 3.440 0.613 1.00 0.73 C ATOM 0 H LEU A 17 11.063 1.055 1.734 1.00 0.31 H new ATOM 0 HA LEU A 17 8.970 1.062 -0.179 1.00 0.33 H new ATOM 0 HB2 LEU A 17 11.615 2.540 -0.022 1.00 0.38 H new ATOM 0 HB3 LEU A 17 10.376 2.874 -1.216 1.00 0.38 H new ATOM 0 HG LEU A 17 10.103 3.167 1.792 1.00 0.46 H new ATOM 0 HD11 LEU A 17 9.886 5.566 1.287 1.00 0.92 H new ATOM 0 HD12 LEU A 17 11.457 4.916 0.761 1.00 0.92 H new ATOM 0 HD13 LEU A 17 10.177 5.225 -0.435 1.00 0.92 H new ATOM 0 HD21 LEU A 17 7.887 4.133 1.316 1.00 0.73 H new ATOM 0 HD22 LEU A 17 8.085 3.726 -0.405 1.00 0.73 H new ATOM 0 HD23 LEU A 17 7.990 2.430 0.811 1.00 0.73 H new ATOM 257 N GLN A 18 11.880 -0.139 -1.186 1.00 0.34 N ATOM 258 CA GLN A 18 12.483 -0.962 -2.233 1.00 0.39 C ATOM 259 C GLN A 18 11.769 -2.312 -2.334 1.00 0.33 C ATOM 260 O GLN A 18 11.591 -2.854 -3.429 1.00 0.34 O ATOM 261 CB GLN A 18 13.973 -1.178 -1.961 1.00 0.49 C ATOM 262 CG GLN A 18 14.802 0.098 -2.003 1.00 1.07 C ATOM 263 CD GLN A 18 16.277 -0.157 -1.741 1.00 1.51 C ATOM 264 OE1 GLN A 18 16.571 -1.202 -0.980 1.00 2.06 O flip ATOM 265 NE2 GLN A 18 17.145 0.577 -2.222 1.00 2.19 N flip ATOM 0 H GLN A 18 12.509 0.108 -0.422 1.00 0.34 H new ATOM 0 HA GLN A 18 12.374 -0.435 -3.181 1.00 0.39 H new ATOM 0 HB2 GLN A 18 14.089 -1.642 -0.982 1.00 0.49 H new ATOM 0 HB3 GLN A 18 14.368 -1.880 -2.696 1.00 0.49 H new ATOM 0 HG2 GLN A 18 14.686 0.571 -2.978 1.00 1.07 H new ATOM 0 HG3 GLN A 18 14.421 0.800 -1.261 1.00 1.07 H new ATOM 0 HE21 GLN A 18 16.877 1.371 -2.803 1.00 2.19 H new ATOM 0 HE22 GLN A 18 18.131 0.389 -2.039 1.00 2.19 H new ATOM 274 N ALA A 19 11.342 -2.838 -1.190 1.00 0.29 N ATOM 275 CA ALA A 19 10.589 -4.083 -1.157 1.00 0.28 C ATOM 276 C ALA A 19 9.233 -3.910 -1.832 1.00 0.26 C ATOM 277 O ALA A 19 8.807 -4.760 -2.610 1.00 0.28 O ATOM 278 CB ALA A 19 10.415 -4.570 0.276 1.00 0.31 C ATOM 0 H ALA A 19 11.506 -2.420 -0.274 1.00 0.29 H new ATOM 0 HA ALA A 19 11.153 -4.836 -1.708 1.00 0.28 H new ATOM 0 HB1 ALA A 19 9.849 -5.502 0.277 1.00 0.31 H new ATOM 0 HB2 ALA A 19 11.394 -4.739 0.724 1.00 0.31 H new ATOM 0 HB3 ALA A 19 9.877 -3.818 0.853 1.00 0.31 H new ATOM 284 N LEU A 20 8.578 -2.781 -1.565 1.00 0.27 N ATOM 285 CA LEU A 20 7.262 -2.500 -2.129 1.00 0.32 C ATOM 286 C LEU A 20 7.369 -2.376 -3.644 1.00 0.33 C ATOM 287 O LEU A 20 6.497 -2.836 -4.390 1.00 0.36 O ATOM 288 CB LEU A 20 6.706 -1.204 -1.532 1.00 0.38 C ATOM 289 CG LEU A 20 5.307 -0.804 -2.005 1.00 0.58 C ATOM 290 CD1 LEU A 20 4.260 -1.784 -1.489 1.00 1.03 C ATOM 291 CD2 LEU A 20 4.983 0.613 -1.559 1.00 0.95 C ATOM 0 H LEU A 20 8.940 -2.045 -0.959 1.00 0.27 H new ATOM 0 HA LEU A 20 6.584 -3.318 -1.887 1.00 0.32 H new ATOM 0 HB2 LEU A 20 6.688 -1.304 -0.447 1.00 0.38 H new ATOM 0 HB3 LEU A 20 7.395 -0.392 -1.766 1.00 0.38 H new ATOM 0 HG LEU A 20 5.290 -0.836 -3.094 1.00 0.58 H new ATOM 0 HD11 LEU A 20 3.273 -1.479 -1.838 1.00 1.03 H new ATOM 0 HD12 LEU A 20 4.483 -2.784 -1.860 1.00 1.03 H new ATOM 0 HD13 LEU A 20 4.273 -1.790 -0.399 1.00 1.03 H new ATOM 0 HD21 LEU A 20 3.985 0.883 -1.903 1.00 0.95 H new ATOM 0 HD22 LEU A 20 5.020 0.669 -0.471 1.00 0.95 H new ATOM 0 HD23 LEU A 20 5.712 1.304 -1.983 1.00 0.95 H new ATOM 303 N ALA A 21 8.468 -1.768 -4.076 1.00 0.33 N ATOM 304 CA ALA A 21 8.743 -1.567 -5.488 1.00 0.39 C ATOM 305 C ALA A 21 8.881 -2.910 -6.186 1.00 0.38 C ATOM 306 O ALA A 21 8.364 -3.108 -7.279 1.00 0.44 O ATOM 307 CB ALA A 21 10.001 -0.732 -5.672 1.00 0.44 C ATOM 0 H ALA A 21 9.190 -1.402 -3.456 1.00 0.33 H new ATOM 0 HA ALA A 21 7.910 -1.026 -5.936 1.00 0.39 H new ATOM 0 HB1 ALA A 21 10.192 -0.591 -6.736 1.00 0.44 H new ATOM 0 HB2 ALA A 21 9.866 0.239 -5.196 1.00 0.44 H new ATOM 0 HB3 ALA A 21 10.848 -1.245 -5.216 1.00 0.44 H new ATOM 313 N LYS A 22 9.571 -3.833 -5.524 1.00 0.36 N ATOM 314 CA LYS A 22 9.780 -5.176 -6.054 1.00 0.42 C ATOM 315 C LYS A 22 8.451 -5.899 -6.258 1.00 0.37 C ATOM 316 O LYS A 22 8.248 -6.575 -7.266 1.00 0.47 O ATOM 317 CB LYS A 22 10.671 -5.981 -5.101 1.00 0.53 C ATOM 318 CG LYS A 22 10.958 -7.399 -5.575 1.00 1.22 C ATOM 319 CD LYS A 22 11.621 -8.234 -4.492 1.00 1.84 C ATOM 320 CE LYS A 22 10.719 -8.376 -3.276 1.00 2.65 C ATOM 321 NZ LYS A 22 11.283 -9.302 -2.260 1.00 3.41 N ATOM 0 H LYS A 22 9.998 -3.673 -4.612 1.00 0.36 H new ATOM 0 HA LYS A 22 10.272 -5.087 -7.023 1.00 0.42 H new ATOM 0 HB2 LYS A 22 11.616 -5.454 -4.970 1.00 0.53 H new ATOM 0 HB3 LYS A 22 10.193 -6.025 -4.122 1.00 0.53 H new ATOM 0 HG2 LYS A 22 10.027 -7.875 -5.882 1.00 1.22 H new ATOM 0 HG3 LYS A 22 11.603 -7.365 -6.453 1.00 1.22 H new ATOM 0 HD2 LYS A 22 11.861 -9.221 -4.887 1.00 1.84 H new ATOM 0 HD3 LYS A 22 12.562 -7.770 -4.197 1.00 1.84 H new ATOM 0 HE2 LYS A 22 10.564 -7.396 -2.825 1.00 2.65 H new ATOM 0 HE3 LYS A 22 9.741 -8.739 -3.592 1.00 2.65 H new ATOM 0 HZ1 LYS A 22 10.633 -9.366 -1.450 1.00 3.41 H new ATOM 0 HZ2 LYS A 22 11.407 -10.245 -2.681 1.00 3.41 H new ATOM 0 HZ3 LYS A 22 12.204 -8.943 -1.937 1.00 3.41 H new ATOM 335 N GLN A 23 7.541 -5.732 -5.301 1.00 0.33 N ATOM 336 CA GLN A 23 6.247 -6.411 -5.338 1.00 0.39 C ATOM 337 C GLN A 23 5.411 -6.001 -6.550 1.00 0.40 C ATOM 338 O GLN A 23 4.668 -6.814 -7.098 1.00 0.49 O ATOM 339 CB GLN A 23 5.442 -6.134 -4.066 1.00 0.52 C ATOM 340 CG GLN A 23 5.572 -7.203 -2.989 1.00 0.76 C ATOM 341 CD GLN A 23 6.848 -7.090 -2.185 1.00 0.78 C ATOM 342 OE1 GLN A 23 7.867 -7.681 -2.528 1.00 1.52 O ATOM 343 NE2 GLN A 23 6.792 -6.341 -1.092 1.00 1.29 N ATOM 0 H GLN A 23 7.676 -5.131 -4.488 1.00 0.33 H new ATOM 0 HA GLN A 23 6.466 -7.476 -5.412 1.00 0.39 H new ATOM 0 HB2 GLN A 23 5.761 -5.178 -3.651 1.00 0.52 H new ATOM 0 HB3 GLN A 23 4.390 -6.031 -4.332 1.00 0.52 H new ATOM 0 HG2 GLN A 23 4.718 -7.135 -2.314 1.00 0.76 H new ATOM 0 HG3 GLN A 23 5.531 -8.187 -3.457 1.00 0.76 H new ATOM 0 HE21 GLN A 23 5.924 -5.866 -0.843 1.00 1.29 H new ATOM 0 HE22 GLN A 23 7.617 -6.240 -0.500 1.00 1.29 H new ATOM 352 N THR A 24 5.509 -4.744 -6.961 1.00 0.38 N ATOM 353 CA THR A 24 4.648 -4.239 -8.023 1.00 0.47 C ATOM 354 C THR A 24 5.433 -3.805 -9.262 1.00 0.48 C ATOM 355 O THR A 24 4.849 -3.314 -10.231 1.00 0.76 O ATOM 356 CB THR A 24 3.801 -3.058 -7.509 1.00 0.54 C ATOM 357 OG1 THR A 24 4.627 -2.153 -6.760 1.00 0.62 O ATOM 358 CG2 THR A 24 2.654 -3.548 -6.636 1.00 0.62 C ATOM 0 H THR A 24 6.167 -4.063 -6.582 1.00 0.38 H new ATOM 0 HA THR A 24 3.998 -5.063 -8.318 1.00 0.47 H new ATOM 0 HB THR A 24 3.381 -2.540 -8.371 1.00 0.54 H new ATOM 0 HG1 THR A 24 4.083 -1.404 -6.438 1.00 0.62 H new ATOM 0 HG21 THR A 24 2.072 -2.695 -6.287 1.00 0.62 H new ATOM 0 HG22 THR A 24 2.013 -4.211 -7.216 1.00 0.62 H new ATOM 0 HG23 THR A 24 3.055 -4.089 -5.779 1.00 0.62 H new ATOM 366 N ASP A 25 6.748 -4.022 -9.227 1.00 0.41 N ATOM 367 CA ASP A 25 7.659 -3.587 -10.293 1.00 0.49 C ATOM 368 C ASP A 25 7.527 -2.090 -10.547 1.00 0.49 C ATOM 369 O ASP A 25 7.609 -1.622 -11.688 1.00 0.72 O ATOM 370 CB ASP A 25 7.411 -4.362 -11.588 1.00 0.68 C ATOM 371 CG ASP A 25 8.575 -5.256 -11.947 1.00 1.29 C ATOM 372 OD1 ASP A 25 9.656 -4.730 -12.294 1.00 1.57 O ATOM 373 OD2 ASP A 25 8.414 -6.496 -11.900 1.00 2.11 O ATOM 0 H ASP A 25 7.215 -4.505 -8.459 1.00 0.41 H new ATOM 0 HA ASP A 25 8.675 -3.796 -9.957 1.00 0.49 H new ATOM 0 HB2 ASP A 25 6.510 -4.966 -11.482 1.00 0.68 H new ATOM 0 HB3 ASP A 25 7.230 -3.659 -12.401 1.00 0.68 H new ATOM 378 N THR A 26 7.335 -1.344 -9.477 1.00 0.34 N ATOM 379 CA THR A 26 7.120 0.084 -9.574 1.00 0.40 C ATOM 380 C THR A 26 8.401 0.850 -9.294 1.00 0.38 C ATOM 381 O THR A 26 9.321 0.341 -8.654 1.00 0.40 O ATOM 382 CB THR A 26 6.025 0.549 -8.594 1.00 0.46 C ATOM 383 OG1 THR A 26 6.238 -0.039 -7.304 1.00 0.76 O ATOM 384 CG2 THR A 26 4.644 0.172 -9.102 1.00 0.72 C ATOM 0 H THR A 26 7.324 -1.708 -8.524 1.00 0.34 H new ATOM 0 HA THR A 26 6.796 0.292 -10.594 1.00 0.40 H new ATOM 0 HB THR A 26 6.082 1.635 -8.514 1.00 0.46 H new ATOM 0 HG1 THR A 26 5.622 -0.791 -7.181 1.00 0.76 H new ATOM 0 HG21 THR A 26 3.890 0.512 -8.392 1.00 0.72 H new ATOM 0 HG22 THR A 26 4.471 0.644 -10.069 1.00 0.72 H new ATOM 0 HG23 THR A 26 4.579 -0.911 -9.210 1.00 0.72 H new ATOM 392 N GLN A 27 8.460 2.068 -9.794 1.00 0.41 N ATOM 393 CA GLN A 27 9.582 2.943 -9.538 1.00 0.44 C ATOM 394 C GLN A 27 9.195 3.984 -8.509 1.00 0.46 C ATOM 395 O GLN A 27 8.258 4.758 -8.717 1.00 0.47 O ATOM 396 CB GLN A 27 10.046 3.620 -10.827 1.00 0.50 C ATOM 397 CG GLN A 27 10.799 2.686 -11.763 1.00 1.05 C ATOM 398 CD GLN A 27 12.082 2.154 -11.147 1.00 1.67 C ATOM 399 OE1 GLN A 27 12.723 2.961 -10.315 1.00 2.39 O flip ATOM 400 NE2 GLN A 27 12.504 1.033 -11.431 1.00 2.31 N flip ATOM 0 H GLN A 27 7.736 2.475 -10.385 1.00 0.41 H new ATOM 0 HA GLN A 27 10.408 2.347 -9.151 1.00 0.44 H new ATOM 0 HB2 GLN A 27 9.179 4.024 -11.349 1.00 0.50 H new ATOM 0 HB3 GLN A 27 10.688 4.464 -10.575 1.00 0.50 H new ATOM 0 HG2 GLN A 27 10.154 1.849 -12.031 1.00 1.05 H new ATOM 0 HG3 GLN A 27 11.035 3.215 -12.686 1.00 1.05 H new ATOM 0 HE21 GLN A 27 11.982 0.440 -12.076 1.00 2.31 H new ATOM 0 HE22 GLN A 27 13.376 0.697 -11.021 1.00 2.31 H new ATOM 409 N LEU A 28 9.915 4.003 -7.404 1.00 0.51 N ATOM 410 CA LEU A 28 9.618 4.919 -6.325 1.00 0.55 C ATOM 411 C LEU A 28 10.631 6.049 -6.318 1.00 0.58 C ATOM 412 O LEU A 28 11.833 5.814 -6.194 1.00 0.71 O ATOM 413 CB LEU A 28 9.632 4.201 -4.972 1.00 0.69 C ATOM 414 CG LEU A 28 8.669 3.017 -4.846 1.00 0.78 C ATOM 415 CD1 LEU A 28 8.699 2.467 -3.432 1.00 1.51 C ATOM 416 CD2 LEU A 28 7.256 3.424 -5.220 1.00 1.30 C ATOM 0 H LEU A 28 10.713 3.391 -7.232 1.00 0.51 H new ATOM 0 HA LEU A 28 8.619 5.324 -6.486 1.00 0.55 H new ATOM 0 HB2 LEU A 28 10.644 3.846 -4.779 1.00 0.69 H new ATOM 0 HB3 LEU A 28 9.394 4.925 -4.193 1.00 0.69 H new ATOM 0 HG LEU A 28 8.993 2.239 -5.537 1.00 0.78 H new ATOM 0 HD11 LEU A 28 8.010 1.626 -3.354 1.00 1.51 H new ATOM 0 HD12 LEU A 28 9.709 2.133 -3.193 1.00 1.51 H new ATOM 0 HD13 LEU A 28 8.399 3.247 -2.732 1.00 1.51 H new ATOM 0 HD21 LEU A 28 6.592 2.565 -5.122 1.00 1.30 H new ATOM 0 HD22 LEU A 28 6.919 4.221 -4.557 1.00 1.30 H new ATOM 0 HD23 LEU A 28 7.240 3.779 -6.250 1.00 1.30 H new ATOM 428 N LEU A 29 10.141 7.265 -6.453 1.00 0.53 N ATOM 429 CA LEU A 29 10.999 8.433 -6.456 1.00 0.60 C ATOM 430 C LEU A 29 11.017 9.045 -5.071 1.00 0.63 C ATOM 431 O LEU A 29 10.019 9.604 -4.614 1.00 0.66 O ATOM 432 CB LEU A 29 10.527 9.474 -7.483 1.00 0.65 C ATOM 433 CG LEU A 29 10.780 9.131 -8.960 1.00 1.17 C ATOM 434 CD1 LEU A 29 12.241 8.765 -9.182 1.00 1.90 C ATOM 435 CD2 LEU A 29 9.868 8.006 -9.426 1.00 2.03 C ATOM 0 H LEU A 29 9.148 7.471 -6.563 1.00 0.53 H new ATOM 0 HA LEU A 29 12.005 8.121 -6.737 1.00 0.60 H new ATOM 0 HB2 LEU A 29 9.457 9.631 -7.346 1.00 0.65 H new ATOM 0 HB3 LEU A 29 11.019 10.421 -7.262 1.00 0.65 H new ATOM 0 HG LEU A 29 10.551 10.016 -9.555 1.00 1.17 H new ATOM 0 HD11 LEU A 29 12.400 8.525 -10.233 1.00 1.90 H new ATOM 0 HD12 LEU A 29 12.874 9.607 -8.902 1.00 1.90 H new ATOM 0 HD13 LEU A 29 12.496 7.900 -8.570 1.00 1.90 H new ATOM 0 HD21 LEU A 29 10.069 7.785 -10.474 1.00 2.03 H new ATOM 0 HD22 LEU A 29 10.053 7.115 -8.825 1.00 2.03 H new ATOM 0 HD23 LEU A 29 8.828 8.311 -9.313 1.00 2.03 H new ATOM 447 N TYR A 30 12.148 8.906 -4.405 1.00 0.65 N ATOM 448 CA TYR A 30 12.307 9.390 -3.048 1.00 0.72 C ATOM 449 C TYR A 30 13.785 9.454 -2.711 1.00 0.77 C ATOM 450 O TYR A 30 14.609 8.844 -3.393 1.00 0.82 O ATOM 451 CB TYR A 30 11.583 8.471 -2.050 1.00 0.72 C ATOM 452 CG TYR A 30 12.268 7.139 -1.820 1.00 0.69 C ATOM 453 CD1 TYR A 30 12.062 6.066 -2.679 1.00 0.65 C ATOM 454 CD2 TYR A 30 13.123 6.957 -0.738 1.00 0.80 C ATOM 455 CE1 TYR A 30 12.690 4.853 -2.466 1.00 0.71 C ATOM 456 CE2 TYR A 30 13.754 5.748 -0.522 1.00 0.88 C ATOM 457 CZ TYR A 30 13.534 4.699 -1.387 1.00 0.83 C ATOM 458 OH TYR A 30 14.163 3.494 -1.172 1.00 0.96 O ATOM 0 H TYR A 30 12.979 8.456 -4.788 1.00 0.65 H new ATOM 0 HA TYR A 30 11.867 10.385 -2.975 1.00 0.72 H new ATOM 0 HB2 TYR A 30 11.493 8.990 -1.096 1.00 0.72 H new ATOM 0 HB3 TYR A 30 10.571 8.288 -2.410 1.00 0.72 H new ATOM 0 HD1 TYR A 30 11.401 6.182 -3.526 1.00 0.65 H new ATOM 0 HD2 TYR A 30 13.296 7.776 -0.055 1.00 0.80 H new ATOM 0 HE1 TYR A 30 12.520 4.029 -3.143 1.00 0.71 H new ATOM 0 HE2 TYR A 30 14.417 5.625 0.322 1.00 0.88 H new ATOM 0 HH TYR A 30 14.932 3.628 -0.580 1.00 0.96 H new ATOM 468 N SER A 31 14.118 10.178 -1.664 1.00 0.85 N ATOM 469 CA SER A 31 15.495 10.277 -1.228 1.00 0.97 C ATOM 470 C SER A 31 15.615 9.909 0.249 1.00 0.88 C ATOM 471 O SER A 31 15.055 10.580 1.115 1.00 0.85 O ATOM 472 CB SER A 31 16.029 11.686 -1.485 1.00 1.20 C ATOM 473 OG SER A 31 15.932 12.019 -2.863 1.00 1.78 O ATOM 0 H SER A 31 13.454 10.707 -1.099 1.00 0.85 H new ATOM 0 HA SER A 31 16.097 9.572 -1.801 1.00 0.97 H new ATOM 0 HB2 SER A 31 15.466 12.407 -0.892 1.00 1.20 H new ATOM 0 HB3 SER A 31 17.068 11.750 -1.163 1.00 1.20 H new ATOM 0 HG SER A 31 16.277 12.925 -3.006 1.00 1.78 H new ATOM 479 N PRO A 32 16.346 8.819 0.550 1.00 0.96 N ATOM 480 CA PRO A 32 16.555 8.343 1.928 1.00 0.99 C ATOM 481 C PRO A 32 17.243 9.388 2.804 1.00 1.01 C ATOM 482 O PRO A 32 17.204 9.317 4.036 1.00 1.05 O ATOM 483 CB PRO A 32 17.455 7.114 1.756 1.00 1.23 C ATOM 484 CG PRO A 32 17.261 6.692 0.340 1.00 1.37 C ATOM 485 CD PRO A 32 17.019 7.954 -0.433 1.00 1.12 C ATOM 0 HA PRO A 32 15.611 8.126 2.428 1.00 0.99 H new ATOM 0 HB2 PRO A 32 18.498 7.357 1.956 1.00 1.23 H new ATOM 0 HB3 PRO A 32 17.175 6.319 2.447 1.00 1.23 H new ATOM 0 HG2 PRO A 32 18.139 6.166 -0.035 1.00 1.37 H new ATOM 0 HG3 PRO A 32 16.417 6.009 0.248 1.00 1.37 H new ATOM 0 HD2 PRO A 32 17.950 8.395 -0.788 1.00 1.12 H new ATOM 0 HD3 PRO A 32 16.395 7.777 -1.309 1.00 1.12 H new ATOM 493 N GLU A 33 17.881 10.347 2.160 1.00 1.09 N ATOM 494 CA GLU A 33 18.516 11.450 2.858 1.00 1.26 C ATOM 495 C GLU A 33 17.451 12.388 3.431 1.00 1.23 C ATOM 496 O GLU A 33 17.594 12.911 4.534 1.00 1.39 O ATOM 497 CB GLU A 33 19.446 12.226 1.917 1.00 1.48 C ATOM 498 CG GLU A 33 20.525 11.380 1.240 1.00 1.99 C ATOM 499 CD GLU A 33 19.972 10.435 0.187 1.00 2.43 C ATOM 500 OE1 GLU A 33 19.084 10.847 -0.589 1.00 2.96 O ATOM 501 OE2 GLU A 33 20.445 9.281 0.116 1.00 2.83 O ATOM 0 H GLU A 33 17.974 10.384 1.145 1.00 1.09 H new ATOM 0 HA GLU A 33 19.113 11.043 3.674 1.00 1.26 H new ATOM 0 HB2 GLU A 33 18.842 12.705 1.146 1.00 1.48 H new ATOM 0 HB3 GLU A 33 19.930 13.022 2.483 1.00 1.48 H new ATOM 0 HG2 GLU A 33 21.258 12.041 0.777 1.00 1.99 H new ATOM 0 HG3 GLU A 33 21.052 10.801 1.998 1.00 1.99 H new ATOM 508 N ASP A 34 16.371 12.564 2.674 1.00 1.12 N ATOM 509 CA ASP A 34 15.289 13.477 3.053 1.00 1.23 C ATOM 510 C ASP A 34 14.463 12.935 4.212 1.00 1.17 C ATOM 511 O ASP A 34 13.754 13.690 4.881 1.00 1.38 O ATOM 512 CB ASP A 34 14.354 13.747 1.866 1.00 1.33 C ATOM 513 CG ASP A 34 15.015 14.526 0.747 1.00 1.71 C ATOM 514 OD1 ASP A 34 15.907 15.347 1.036 1.00 2.14 O ATOM 515 OD2 ASP A 34 14.659 14.306 -0.430 1.00 2.22 O ATOM 0 H ASP A 34 16.219 12.084 1.787 1.00 1.12 H new ATOM 0 HA ASP A 34 15.767 14.405 3.366 1.00 1.23 H new ATOM 0 HB2 ASP A 34 13.993 12.796 1.473 1.00 1.33 H new ATOM 0 HB3 ASP A 34 13.482 14.299 2.217 1.00 1.33 H new ATOM 520 N ILE A 35 14.557 11.637 4.465 1.00 0.97 N ATOM 521 CA ILE A 35 13.737 11.018 5.500 1.00 0.97 C ATOM 522 C ILE A 35 14.527 10.837 6.793 1.00 1.02 C ATOM 523 O ILE A 35 13.960 10.514 7.833 1.00 1.09 O ATOM 524 CB ILE A 35 13.168 9.655 5.051 1.00 0.88 C ATOM 525 CG1 ILE A 35 14.298 8.665 4.756 1.00 0.78 C ATOM 526 CG2 ILE A 35 12.278 9.831 3.825 1.00 0.95 C ATOM 527 CD1 ILE A 35 13.817 7.285 4.368 1.00 0.82 C ATOM 0 H ILE A 35 15.184 10.998 3.976 1.00 0.97 H new ATOM 0 HA ILE A 35 12.902 11.695 5.680 1.00 0.97 H new ATOM 0 HB ILE A 35 12.565 9.250 5.864 1.00 0.88 H new ATOM 0 HG12 ILE A 35 14.916 9.063 3.951 1.00 0.78 H new ATOM 0 HG13 ILE A 35 14.935 8.583 5.637 1.00 0.78 H new ATOM 0 HG21 ILE A 35 11.884 8.862 3.519 1.00 0.95 H new ATOM 0 HG22 ILE A 35 11.451 10.499 4.068 1.00 0.95 H new ATOM 0 HG23 ILE A 35 12.862 10.258 3.010 1.00 0.95 H new ATOM 0 HD11 ILE A 35 14.675 6.641 4.175 1.00 0.82 H new ATOM 0 HD12 ILE A 35 13.224 6.865 5.180 1.00 0.82 H new ATOM 0 HD13 ILE A 35 13.205 7.353 3.469 1.00 0.82 H new ATOM 539 N GLY A 36 15.837 11.048 6.712 1.00 1.08 N ATOM 540 CA GLY A 36 16.687 10.973 7.892 1.00 1.25 C ATOM 541 C GLY A 36 16.752 9.583 8.499 1.00 1.17 C ATOM 542 O GLY A 36 17.176 9.417 9.643 1.00 1.40 O ATOM 0 H GLY A 36 16.329 11.271 5.847 1.00 1.08 H new ATOM 0 HA2 GLY A 36 17.694 11.293 7.626 1.00 1.25 H new ATOM 0 HA3 GLY A 36 16.318 11.672 8.642 1.00 1.25 H new ATOM 546 N GLY A 37 16.334 8.583 7.731 1.00 0.97 N ATOM 547 CA GLY A 37 16.339 7.219 8.223 1.00 0.96 C ATOM 548 C GLY A 37 15.161 6.922 9.129 1.00 0.88 C ATOM 549 O GLY A 37 15.331 6.680 10.323 1.00 1.05 O ATOM 0 H GLY A 37 15.992 8.693 6.776 1.00 0.97 H new ATOM 0 HA2 GLY A 37 16.325 6.532 7.377 1.00 0.96 H new ATOM 0 HA3 GLY A 37 17.266 7.036 8.767 1.00 0.96 H new ATOM 553 N LEU A 38 13.965 6.957 8.566 1.00 0.77 N ATOM 554 CA LEU A 38 12.760 6.619 9.311 1.00 0.83 C ATOM 555 C LEU A 38 12.526 5.116 9.270 1.00 0.66 C ATOM 556 O LEU A 38 12.976 4.449 8.344 1.00 0.67 O ATOM 557 CB LEU A 38 11.547 7.338 8.718 1.00 1.06 C ATOM 558 CG LEU A 38 11.558 8.860 8.846 1.00 1.05 C ATOM 559 CD1 LEU A 38 10.375 9.464 8.109 1.00 1.72 C ATOM 560 CD2 LEU A 38 11.530 9.271 10.309 1.00 1.20 C ATOM 0 H LEU A 38 13.801 7.216 7.593 1.00 0.77 H new ATOM 0 HA LEU A 38 12.893 6.938 10.345 1.00 0.83 H new ATOM 0 HB2 LEU A 38 11.474 7.080 7.661 1.00 1.06 H new ATOM 0 HB3 LEU A 38 10.648 6.956 9.202 1.00 1.06 H new ATOM 0 HG LEU A 38 12.477 9.235 8.396 1.00 1.05 H new ATOM 0 HD11 LEU A 38 10.398 10.549 8.211 1.00 1.72 H new ATOM 0 HD12 LEU A 38 10.429 9.197 7.054 1.00 1.72 H new ATOM 0 HD13 LEU A 38 9.447 9.080 8.533 1.00 1.72 H new ATOM 0 HD21 LEU A 38 11.538 10.359 10.382 1.00 1.20 H new ATOM 0 HD22 LEU A 38 10.626 8.883 10.779 1.00 1.20 H new ATOM 0 HD23 LEU A 38 12.405 8.867 10.817 1.00 1.20 H new ATOM 572 N ARG A 39 11.834 4.590 10.272 1.00 0.68 N ATOM 573 CA ARG A 39 11.441 3.187 10.265 1.00 0.59 C ATOM 574 C ARG A 39 10.018 3.048 9.755 1.00 0.52 C ATOM 575 O ARG A 39 9.159 3.888 10.037 1.00 0.62 O ATOM 576 CB ARG A 39 11.558 2.561 11.658 1.00 0.66 C ATOM 577 CG ARG A 39 10.887 3.370 12.754 1.00 0.76 C ATOM 578 CD ARG A 39 11.051 2.714 14.118 1.00 1.12 C ATOM 579 NE ARG A 39 12.447 2.680 14.556 1.00 2.00 N ATOM 580 CZ ARG A 39 12.915 1.855 15.496 1.00 2.70 C ATOM 581 NH1 ARG A 39 12.106 0.983 16.092 1.00 2.71 N ATOM 582 NH2 ARG A 39 14.195 1.902 15.839 1.00 3.77 N ATOM 0 H ARG A 39 11.534 5.111 11.096 1.00 0.68 H new ATOM 0 HA ARG A 39 12.121 2.655 9.600 1.00 0.59 H new ATOM 0 HB2 ARG A 39 11.119 1.564 11.635 1.00 0.66 H new ATOM 0 HB3 ARG A 39 12.613 2.439 11.904 1.00 0.66 H new ATOM 0 HG2 ARG A 39 11.313 4.373 12.779 1.00 0.76 H new ATOM 0 HG3 ARG A 39 9.826 3.480 12.528 1.00 0.76 H new ATOM 0 HD2 ARG A 39 10.456 3.256 14.853 1.00 1.12 H new ATOM 0 HD3 ARG A 39 10.660 1.697 14.079 1.00 1.12 H new ATOM 0 HE ARG A 39 13.103 3.326 14.116 1.00 2.00 H new ATOM 0 HH11 ARG A 39 11.121 0.941 15.832 1.00 2.71 H new ATOM 0 HH12 ARG A 39 12.471 0.356 16.809 1.00 2.71 H new ATOM 0 HH21 ARG A 39 14.821 2.568 15.385 1.00 3.77 H new ATOM 0 HH22 ARG A 39 14.554 1.273 16.557 1.00 3.77 H new ATOM 596 N SER A 40 9.782 2.004 8.991 1.00 0.45 N ATOM 597 CA SER A 40 8.476 1.756 8.423 1.00 0.50 C ATOM 598 C SER A 40 7.614 0.919 9.364 1.00 0.49 C ATOM 599 O SER A 40 8.124 0.180 10.210 1.00 0.48 O ATOM 600 CB SER A 40 8.637 1.054 7.080 1.00 0.56 C ATOM 601 OG SER A 40 9.568 -0.011 7.176 1.00 0.50 O ATOM 0 H SER A 40 10.486 1.307 8.747 1.00 0.45 H new ATOM 0 HA SER A 40 7.970 2.710 8.277 1.00 0.50 H new ATOM 0 HB2 SER A 40 7.672 0.671 6.747 1.00 0.56 H new ATOM 0 HB3 SER A 40 8.972 1.769 6.329 1.00 0.56 H new ATOM 0 HG SER A 40 9.087 -0.857 7.288 1.00 0.50 H new ATOM 607 N SER A 41 6.308 1.054 9.219 1.00 0.59 N ATOM 608 CA SER A 41 5.372 0.270 10.001 1.00 0.68 C ATOM 609 C SER A 41 5.084 -1.035 9.271 1.00 0.65 C ATOM 610 O SER A 41 4.828 -1.030 8.066 1.00 0.66 O ATOM 611 CB SER A 41 4.076 1.059 10.214 1.00 0.85 C ATOM 612 OG SER A 41 3.295 0.499 11.260 1.00 1.54 O ATOM 0 H SER A 41 5.871 1.702 8.564 1.00 0.59 H new ATOM 0 HA SER A 41 5.804 0.050 10.977 1.00 0.68 H new ATOM 0 HB2 SER A 41 4.314 2.096 10.451 1.00 0.85 H new ATOM 0 HB3 SER A 41 3.497 1.068 9.290 1.00 0.85 H new ATOM 0 HG SER A 41 2.476 1.024 11.374 1.00 1.54 H new ATOM 618 N ALA A 42 5.172 -2.143 10.001 1.00 0.69 N ATOM 619 CA ALA A 42 4.977 -3.470 9.429 1.00 0.72 C ATOM 620 C ALA A 42 3.604 -3.610 8.785 1.00 0.63 C ATOM 621 O ALA A 42 2.597 -3.802 9.475 1.00 0.66 O ATOM 622 CB ALA A 42 5.170 -4.538 10.496 1.00 0.84 C ATOM 0 H ALA A 42 5.379 -2.146 11.000 1.00 0.69 H new ATOM 0 HA ALA A 42 5.724 -3.606 8.647 1.00 0.72 H new ATOM 0 HB1 ALA A 42 5.021 -5.524 10.055 1.00 0.84 H new ATOM 0 HB2 ALA A 42 6.180 -4.470 10.901 1.00 0.84 H new ATOM 0 HB3 ALA A 42 4.447 -4.386 11.298 1.00 0.84 H new ATOM 628 N LEU A 43 3.571 -3.498 7.469 1.00 0.59 N ATOM 629 CA LEU A 43 2.347 -3.694 6.709 1.00 0.54 C ATOM 630 C LEU A 43 2.515 -4.868 5.758 1.00 0.45 C ATOM 631 O LEU A 43 2.856 -4.692 4.592 1.00 0.51 O ATOM 632 CB LEU A 43 1.993 -2.425 5.921 1.00 0.65 C ATOM 633 CG LEU A 43 1.631 -1.205 6.770 1.00 0.83 C ATOM 634 CD1 LEU A 43 1.344 -0.011 5.875 1.00 1.42 C ATOM 635 CD2 LEU A 43 0.430 -1.509 7.656 1.00 1.42 C ATOM 0 H LEU A 43 4.386 -3.270 6.899 1.00 0.59 H new ATOM 0 HA LEU A 43 1.534 -3.907 7.403 1.00 0.54 H new ATOM 0 HB2 LEU A 43 2.839 -2.165 5.284 1.00 0.65 H new ATOM 0 HB3 LEU A 43 1.155 -2.649 5.262 1.00 0.65 H new ATOM 0 HG LEU A 43 2.478 -0.963 7.413 1.00 0.83 H new ATOM 0 HD11 LEU A 43 1.087 0.851 6.490 1.00 1.42 H new ATOM 0 HD12 LEU A 43 2.228 0.218 5.279 1.00 1.42 H new ATOM 0 HD13 LEU A 43 0.511 -0.245 5.213 1.00 1.42 H new ATOM 0 HD21 LEU A 43 0.187 -0.630 8.253 1.00 1.42 H new ATOM 0 HD22 LEU A 43 -0.425 -1.772 7.033 1.00 1.42 H new ATOM 0 HD23 LEU A 43 0.667 -2.342 8.317 1.00 1.42 H new ATOM 647 N LYS A 44 2.291 -6.071 6.261 1.00 0.43 N ATOM 648 CA LYS A 44 2.431 -7.264 5.447 1.00 0.43 C ATOM 649 C LYS A 44 1.098 -7.991 5.300 1.00 0.41 C ATOM 650 O LYS A 44 0.515 -8.475 6.275 1.00 0.50 O ATOM 651 CB LYS A 44 3.522 -8.184 6.010 1.00 0.61 C ATOM 652 CG LYS A 44 3.450 -8.414 7.512 1.00 0.88 C ATOM 653 CD LYS A 44 4.629 -9.252 7.986 1.00 1.15 C ATOM 654 CE LYS A 44 4.641 -9.415 9.496 1.00 1.77 C ATOM 655 NZ LYS A 44 5.788 -10.245 9.947 1.00 2.43 N ATOM 0 H LYS A 44 2.012 -6.246 7.227 1.00 0.43 H new ATOM 0 HA LYS A 44 2.742 -6.959 4.448 1.00 0.43 H new ATOM 0 HB2 LYS A 44 3.460 -9.148 5.506 1.00 0.61 H new ATOM 0 HB3 LYS A 44 4.496 -7.759 5.768 1.00 0.61 H new ATOM 0 HG2 LYS A 44 3.446 -7.456 8.032 1.00 0.88 H new ATOM 0 HG3 LYS A 44 2.516 -8.917 7.763 1.00 0.88 H new ATOM 0 HD2 LYS A 44 4.588 -10.234 7.516 1.00 1.15 H new ATOM 0 HD3 LYS A 44 5.559 -8.784 7.665 1.00 1.15 H new ATOM 0 HE2 LYS A 44 4.693 -8.434 9.968 1.00 1.77 H new ATOM 0 HE3 LYS A 44 3.708 -9.876 9.820 1.00 1.77 H new ATOM 0 HZ1 LYS A 44 5.765 -10.335 10.983 1.00 2.43 H new ATOM 0 HZ2 LYS A 44 5.724 -11.189 9.515 1.00 2.43 H new ATOM 0 HZ3 LYS A 44 6.679 -9.792 9.659 1.00 2.43 H new ATOM 669 N GLY A 45 0.630 -8.051 4.065 1.00 0.37 N ATOM 670 CA GLY A 45 -0.659 -8.632 3.765 1.00 0.37 C ATOM 671 C GLY A 45 -1.016 -8.439 2.309 1.00 0.33 C ATOM 672 O GLY A 45 -0.151 -8.128 1.497 1.00 0.34 O ATOM 0 H GLY A 45 1.132 -7.700 3.250 1.00 0.37 H new ATOM 0 HA2 GLY A 45 -0.646 -9.696 4.002 1.00 0.37 H new ATOM 0 HA3 GLY A 45 -1.423 -8.175 4.394 1.00 0.37 H new ATOM 676 N ARG A 46 -2.284 -8.604 1.976 1.00 0.35 N ATOM 677 CA ARG A 46 -2.734 -8.449 0.609 1.00 0.36 C ATOM 678 C ARG A 46 -3.785 -7.350 0.512 1.00 0.34 C ATOM 679 O ARG A 46 -4.881 -7.484 1.052 1.00 0.48 O ATOM 680 CB ARG A 46 -3.309 -9.760 0.087 1.00 0.49 C ATOM 681 CG ARG A 46 -4.387 -10.351 0.978 1.00 0.97 C ATOM 682 CD ARG A 46 -5.191 -11.424 0.266 1.00 1.13 C ATOM 683 NE ARG A 46 -6.233 -10.842 -0.578 1.00 1.77 N ATOM 684 CZ ARG A 46 -7.294 -11.513 -1.022 1.00 2.26 C ATOM 685 NH1 ARG A 46 -7.423 -12.808 -0.767 1.00 2.15 N ATOM 686 NH2 ARG A 46 -8.230 -10.885 -1.721 1.00 3.27 N ATOM 0 H ARG A 46 -3.021 -8.846 2.638 1.00 0.35 H new ATOM 0 HA ARG A 46 -1.876 -8.170 -0.002 1.00 0.36 H new ATOM 0 HB2 ARG A 46 -3.723 -9.595 -0.908 1.00 0.49 H new ATOM 0 HB3 ARG A 46 -2.501 -10.484 -0.020 1.00 0.49 H new ATOM 0 HG2 ARG A 46 -3.927 -10.775 1.870 1.00 0.97 H new ATOM 0 HG3 ARG A 46 -5.057 -9.558 1.311 1.00 0.97 H new ATOM 0 HD2 ARG A 46 -4.525 -12.034 -0.345 1.00 1.13 H new ATOM 0 HD3 ARG A 46 -5.646 -12.088 1.002 1.00 1.13 H new ATOM 0 HE ARG A 46 -6.142 -9.861 -0.843 1.00 1.77 H new ATOM 0 HH11 ARG A 46 -6.707 -13.295 -0.228 1.00 2.15 H new ATOM 0 HH12 ARG A 46 -8.238 -13.317 -1.110 1.00 2.15 H new ATOM 0 HH21 ARG A 46 -8.137 -9.889 -1.918 1.00 3.27 H new ATOM 0 HH22 ARG A 46 -9.043 -11.398 -2.061 1.00 3.27 H new ATOM 700 N HIS A 47 -3.443 -6.257 -0.158 1.00 0.32 N ATOM 701 CA HIS A 47 -4.384 -5.158 -0.370 1.00 0.45 C ATOM 702 C HIS A 47 -4.014 -4.349 -1.604 1.00 0.43 C ATOM 703 O HIS A 47 -3.037 -4.657 -2.289 1.00 0.46 O ATOM 704 CB HIS A 47 -4.457 -4.224 0.846 1.00 0.68 C ATOM 705 CG HIS A 47 -5.415 -4.672 1.908 1.00 1.01 C ATOM 706 ND1 HIS A 47 -6.611 -5.305 1.631 1.00 1.79 N ATOM 707 CD2 HIS A 47 -5.354 -4.568 3.256 1.00 1.21 C ATOM 708 CE1 HIS A 47 -7.235 -5.573 2.761 1.00 1.98 C ATOM 709 NE2 HIS A 47 -6.496 -5.132 3.760 1.00 1.57 N ATOM 0 H HIS A 47 -2.520 -6.105 -0.566 1.00 0.32 H new ATOM 0 HA HIS A 47 -5.364 -5.612 -0.517 1.00 0.45 H new ATOM 0 HB2 HIS A 47 -3.462 -4.137 1.283 1.00 0.68 H new ATOM 0 HB3 HIS A 47 -4.746 -3.228 0.509 1.00 0.68 H new ATOM 0 HD1 HIS A 47 -6.957 -5.530 0.698 1.00 1.79 H new ATOM 0 HD2 HIS A 47 -4.553 -4.123 3.828 1.00 1.21 H new ATOM 0 HE1 HIS A 47 -8.190 -6.070 2.853 1.00 1.98 H new ATOM 718 N ASP A 48 -4.813 -3.326 -1.875 1.00 0.47 N ATOM 719 CA ASP A 48 -4.581 -2.422 -2.994 1.00 0.55 C ATOM 720 C ASP A 48 -3.319 -1.588 -2.773 1.00 0.48 C ATOM 721 O ASP A 48 -3.008 -1.221 -1.634 1.00 0.44 O ATOM 722 CB ASP A 48 -5.805 -1.519 -3.181 1.00 0.70 C ATOM 723 CG ASP A 48 -5.579 -0.385 -4.156 1.00 1.20 C ATOM 724 OD1 ASP A 48 -5.060 0.673 -3.743 1.00 1.86 O ATOM 725 OD2 ASP A 48 -5.891 -0.556 -5.349 1.00 1.80 O ATOM 0 H ASP A 48 -5.641 -3.099 -1.325 1.00 0.47 H new ATOM 0 HA ASP A 48 -4.429 -3.011 -3.899 1.00 0.55 H new ATOM 0 HB2 ASP A 48 -6.642 -2.124 -3.528 1.00 0.70 H new ATOM 0 HB3 ASP A 48 -6.091 -1.104 -2.214 1.00 0.70 H new ATOM 730 N LEU A 49 -2.590 -1.304 -3.845 1.00 0.50 N ATOM 731 CA LEU A 49 -1.327 -0.581 -3.740 1.00 0.51 C ATOM 732 C LEU A 49 -1.540 0.800 -3.127 1.00 0.42 C ATOM 733 O LEU A 49 -1.017 1.096 -2.054 1.00 0.43 O ATOM 734 CB LEU A 49 -0.661 -0.453 -5.112 1.00 0.61 C ATOM 735 CG LEU A 49 0.741 0.165 -5.100 1.00 0.73 C ATOM 736 CD1 LEU A 49 1.701 -0.705 -4.301 1.00 1.16 C ATOM 737 CD2 LEU A 49 1.248 0.351 -6.519 1.00 1.18 C ATOM 0 H LEU A 49 -2.851 -1.563 -4.797 1.00 0.50 H new ATOM 0 HA LEU A 49 -0.668 -1.151 -3.085 1.00 0.51 H new ATOM 0 HB2 LEU A 49 -0.600 -1.444 -5.563 1.00 0.61 H new ATOM 0 HB3 LEU A 49 -1.302 0.151 -5.754 1.00 0.61 H new ATOM 0 HG LEU A 49 0.684 1.143 -4.621 1.00 0.73 H new ATOM 0 HD11 LEU A 49 2.692 -0.251 -4.303 1.00 1.16 H new ATOM 0 HD12 LEU A 49 1.344 -0.793 -3.275 1.00 1.16 H new ATOM 0 HD13 LEU A 49 1.755 -1.696 -4.752 1.00 1.16 H new ATOM 0 HD21 LEU A 49 2.245 0.791 -6.494 1.00 1.18 H new ATOM 0 HD22 LEU A 49 1.290 -0.616 -7.020 1.00 1.18 H new ATOM 0 HD23 LEU A 49 0.573 1.012 -7.063 1.00 1.18 H new ATOM 749 N GLN A 50 -2.351 1.615 -3.789 1.00 0.41 N ATOM 750 CA GLN A 50 -2.605 2.982 -3.341 1.00 0.42 C ATOM 751 C GLN A 50 -3.165 2.986 -1.920 1.00 0.39 C ATOM 752 O GLN A 50 -2.878 3.883 -1.122 1.00 0.41 O ATOM 753 CB GLN A 50 -3.582 3.664 -4.300 1.00 0.52 C ATOM 754 CG GLN A 50 -3.839 5.131 -3.988 1.00 1.21 C ATOM 755 CD GLN A 50 -4.819 5.772 -4.952 1.00 1.67 C ATOM 756 OE1 GLN A 50 -5.774 4.992 -5.433 1.00 2.15 O flip ATOM 757 NE2 GLN A 50 -4.729 6.964 -5.246 1.00 2.39 N flip ATOM 0 H GLN A 50 -2.847 1.354 -4.641 1.00 0.41 H new ATOM 0 HA GLN A 50 -1.665 3.533 -3.337 1.00 0.42 H new ATOM 0 HB2 GLN A 50 -3.194 3.582 -5.315 1.00 0.52 H new ATOM 0 HB3 GLN A 50 -4.531 3.127 -4.277 1.00 0.52 H new ATOM 0 HG2 GLN A 50 -4.224 5.220 -2.972 1.00 1.21 H new ATOM 0 HG3 GLN A 50 -2.895 5.676 -4.020 1.00 1.21 H new ATOM 0 HE21 GLN A 50 -3.977 7.531 -4.853 1.00 2.39 H new ATOM 0 HE22 GLN A 50 -5.406 7.385 -5.882 1.00 2.39 H new ATOM 766 N SER A 51 -3.958 1.970 -1.620 1.00 0.41 N ATOM 767 CA SER A 51 -4.550 1.802 -0.305 1.00 0.46 C ATOM 768 C SER A 51 -3.474 1.566 0.764 1.00 0.41 C ATOM 769 O SER A 51 -3.517 2.175 1.835 1.00 0.43 O ATOM 770 CB SER A 51 -5.544 0.638 -0.339 1.00 0.57 C ATOM 771 OG SER A 51 -6.425 0.672 0.770 1.00 1.33 O ATOM 0 H SER A 51 -4.209 1.238 -2.284 1.00 0.41 H new ATOM 0 HA SER A 51 -5.077 2.718 -0.039 1.00 0.46 H new ATOM 0 HB2 SER A 51 -6.120 0.678 -1.263 1.00 0.57 H new ATOM 0 HB3 SER A 51 -4.999 -0.306 -0.343 1.00 0.57 H new ATOM 0 HG SER A 51 -7.047 -0.083 0.717 1.00 1.33 H new ATOM 777 N SER A 52 -2.515 0.681 0.479 1.00 0.40 N ATOM 778 CA SER A 52 -1.453 0.372 1.440 1.00 0.43 C ATOM 779 C SER A 52 -0.601 1.606 1.747 1.00 0.41 C ATOM 780 O SER A 52 -0.348 1.914 2.916 1.00 0.45 O ATOM 781 CB SER A 52 -0.574 -0.785 0.941 1.00 0.49 C ATOM 782 OG SER A 52 0.075 -0.472 -0.277 1.00 1.21 O ATOM 0 H SER A 52 -2.452 0.170 -0.401 1.00 0.40 H new ATOM 0 HA SER A 52 -1.933 0.058 2.367 1.00 0.43 H new ATOM 0 HB2 SER A 52 0.173 -1.025 1.698 1.00 0.49 H new ATOM 0 HB3 SER A 52 -1.189 -1.675 0.806 1.00 0.49 H new ATOM 0 HG SER A 52 -0.500 0.113 -0.813 1.00 1.21 H new ATOM 788 N LEU A 53 -0.165 2.314 0.705 1.00 0.39 N ATOM 789 CA LEU A 53 0.594 3.547 0.884 1.00 0.41 C ATOM 790 C LEU A 53 -0.208 4.582 1.666 1.00 0.40 C ATOM 791 O LEU A 53 0.359 5.391 2.399 1.00 0.46 O ATOM 792 CB LEU A 53 1.031 4.137 -0.461 1.00 0.44 C ATOM 793 CG LEU A 53 2.204 3.423 -1.138 1.00 0.51 C ATOM 794 CD1 LEU A 53 1.734 2.211 -1.924 1.00 0.70 C ATOM 795 CD2 LEU A 53 2.961 4.385 -2.037 1.00 0.56 C ATOM 0 H LEU A 53 -0.325 2.054 -0.268 1.00 0.39 H new ATOM 0 HA LEU A 53 1.486 3.291 1.456 1.00 0.41 H new ATOM 0 HB2 LEU A 53 0.178 4.123 -1.140 1.00 0.44 H new ATOM 0 HB3 LEU A 53 1.301 5.182 -0.310 1.00 0.44 H new ATOM 0 HG LEU A 53 2.879 3.070 -0.358 1.00 0.51 H new ATOM 0 HD11 LEU A 53 2.591 1.726 -2.392 1.00 0.70 H new ATOM 0 HD12 LEU A 53 1.243 1.508 -1.250 1.00 0.70 H new ATOM 0 HD13 LEU A 53 1.030 2.527 -2.694 1.00 0.70 H new ATOM 0 HD21 LEU A 53 3.792 3.863 -2.511 1.00 0.56 H new ATOM 0 HD22 LEU A 53 2.290 4.771 -2.804 1.00 0.56 H new ATOM 0 HD23 LEU A 53 3.345 5.213 -1.442 1.00 0.56 H new ATOM 807 N ARG A 54 -1.527 4.542 1.522 1.00 0.38 N ATOM 808 CA ARG A 54 -2.398 5.459 2.244 1.00 0.43 C ATOM 809 C ARG A 54 -2.253 5.254 3.749 1.00 0.42 C ATOM 810 O ARG A 54 -2.292 6.210 4.516 1.00 0.48 O ATOM 811 CB ARG A 54 -3.858 5.273 1.811 1.00 0.51 C ATOM 812 CG ARG A 54 -4.828 6.253 2.459 1.00 1.10 C ATOM 813 CD ARG A 54 -6.235 6.111 1.890 1.00 1.31 C ATOM 814 NE ARG A 54 -6.781 4.764 2.076 1.00 1.87 N ATOM 815 CZ ARG A 54 -7.800 4.265 1.376 1.00 2.48 C ATOM 816 NH1 ARG A 54 -8.381 4.986 0.420 1.00 2.70 N ATOM 817 NH2 ARG A 54 -8.226 3.033 1.629 1.00 3.38 N ATOM 0 H ARG A 54 -2.015 3.886 0.913 1.00 0.38 H new ATOM 0 HA ARG A 54 -2.100 6.480 2.004 1.00 0.43 H new ATOM 0 HB2 ARG A 54 -3.921 5.378 0.728 1.00 0.51 H new ATOM 0 HB3 ARG A 54 -4.170 4.257 2.051 1.00 0.51 H new ATOM 0 HG2 ARG A 54 -4.852 6.084 3.536 1.00 1.10 H new ATOM 0 HG3 ARG A 54 -4.474 7.272 2.304 1.00 1.10 H new ATOM 0 HD2 ARG A 54 -6.893 6.836 2.370 1.00 1.31 H new ATOM 0 HD3 ARG A 54 -6.219 6.350 0.827 1.00 1.31 H new ATOM 0 HE ARG A 54 -6.354 4.170 2.787 1.00 1.87 H new ATOM 0 HH11 ARG A 54 -8.047 5.928 0.218 1.00 2.70 H new ATOM 0 HH12 ARG A 54 -9.160 4.596 -0.111 1.00 2.70 H new ATOM 0 HH21 ARG A 54 -7.774 2.476 2.354 1.00 3.38 H new ATOM 0 HH22 ARG A 54 -9.005 2.644 1.098 1.00 3.38 H new ATOM 831 N ILE A 55 -2.062 4.007 4.159 1.00 0.42 N ATOM 832 CA ILE A 55 -1.885 3.682 5.568 1.00 0.47 C ATOM 833 C ILE A 55 -0.498 4.103 6.048 1.00 0.49 C ATOM 834 O ILE A 55 -0.359 4.791 7.059 1.00 0.59 O ATOM 835 CB ILE A 55 -2.054 2.170 5.826 1.00 0.56 C ATOM 836 CG1 ILE A 55 -3.402 1.681 5.291 1.00 0.59 C ATOM 837 CG2 ILE A 55 -1.934 1.870 7.316 1.00 0.66 C ATOM 838 CD1 ILE A 55 -3.581 0.178 5.368 1.00 1.24 C ATOM 0 H ILE A 55 -2.026 3.202 3.534 1.00 0.42 H new ATOM 0 HA ILE A 55 -2.652 4.227 6.118 1.00 0.47 H new ATOM 0 HB ILE A 55 -1.261 1.639 5.299 1.00 0.56 H new ATOM 0 HG12 ILE A 55 -4.202 2.162 5.854 1.00 0.59 H new ATOM 0 HG13 ILE A 55 -3.507 1.998 4.253 1.00 0.59 H new ATOM 0 HG21 ILE A 55 -2.055 0.800 7.483 1.00 0.66 H new ATOM 0 HG22 ILE A 55 -0.953 2.184 7.672 1.00 0.66 H new ATOM 0 HG23 ILE A 55 -2.708 2.412 7.860 1.00 0.66 H new ATOM 0 HD11 ILE A 55 -4.559 -0.093 4.971 1.00 1.24 H new ATOM 0 HD12 ILE A 55 -2.803 -0.312 4.782 1.00 1.24 H new ATOM 0 HD13 ILE A 55 -3.509 -0.144 6.407 1.00 1.24 H new ATOM 850 N LEU A 56 0.519 3.700 5.295 1.00 0.45 N ATOM 851 CA LEU A 56 1.910 3.903 5.689 1.00 0.52 C ATOM 852 C LEU A 56 2.267 5.390 5.718 1.00 0.53 C ATOM 853 O LEU A 56 2.791 5.892 6.716 1.00 0.65 O ATOM 854 CB LEU A 56 2.834 3.138 4.726 1.00 0.57 C ATOM 855 CG LEU A 56 4.253 2.849 5.238 1.00 0.75 C ATOM 856 CD1 LEU A 56 4.891 1.741 4.417 1.00 1.04 C ATOM 857 CD2 LEU A 56 5.125 4.096 5.186 1.00 1.63 C ATOM 0 H LEU A 56 0.405 3.226 4.399 1.00 0.45 H new ATOM 0 HA LEU A 56 2.047 3.516 6.699 1.00 0.52 H new ATOM 0 HB2 LEU A 56 2.359 2.189 4.476 1.00 0.57 H new ATOM 0 HB3 LEU A 56 2.913 3.708 3.800 1.00 0.57 H new ATOM 0 HG LEU A 56 4.174 2.531 6.278 1.00 0.75 H new ATOM 0 HD11 LEU A 56 5.897 1.545 4.789 1.00 1.04 H new ATOM 0 HD12 LEU A 56 4.291 0.835 4.500 1.00 1.04 H new ATOM 0 HD13 LEU A 56 4.944 2.047 3.372 1.00 1.04 H new ATOM 0 HD21 LEU A 56 6.123 3.858 5.555 1.00 1.63 H new ATOM 0 HD22 LEU A 56 5.193 4.450 4.157 1.00 1.63 H new ATOM 0 HD23 LEU A 56 4.684 4.875 5.809 1.00 1.63 H new ATOM 869 N LEU A 57 1.973 6.095 4.635 1.00 0.51 N ATOM 870 CA LEU A 57 2.362 7.497 4.522 1.00 0.63 C ATOM 871 C LEU A 57 1.507 8.387 5.419 1.00 0.72 C ATOM 872 O LEU A 57 1.951 9.457 5.834 1.00 1.16 O ATOM 873 CB LEU A 57 2.305 7.970 3.066 1.00 0.80 C ATOM 874 CG LEU A 57 3.508 7.570 2.197 1.00 1.29 C ATOM 875 CD1 LEU A 57 3.554 6.068 1.968 1.00 1.68 C ATOM 876 CD2 LEU A 57 3.468 8.309 0.871 1.00 2.17 C ATOM 0 H LEU A 57 1.471 5.725 3.828 1.00 0.51 H new ATOM 0 HA LEU A 57 3.394 7.579 4.862 1.00 0.63 H new ATOM 0 HB2 LEU A 57 1.399 7.573 2.608 1.00 0.80 H new ATOM 0 HB3 LEU A 57 2.217 9.056 3.058 1.00 0.80 H new ATOM 0 HG LEU A 57 4.416 7.851 2.731 1.00 1.29 H new ATOM 0 HD11 LEU A 57 4.417 5.820 1.350 1.00 1.68 H new ATOM 0 HD12 LEU A 57 3.636 5.556 2.927 1.00 1.68 H new ATOM 0 HD13 LEU A 57 2.642 5.749 1.463 1.00 1.68 H new ATOM 0 HD21 LEU A 57 4.326 8.016 0.265 1.00 2.17 H new ATOM 0 HD22 LEU A 57 2.548 8.059 0.342 1.00 2.17 H new ATOM 0 HD23 LEU A 57 3.501 9.383 1.052 1.00 2.17 H new ATOM 888 N GLN A 58 0.282 7.945 5.698 1.00 0.61 N ATOM 889 CA GLN A 58 -0.592 8.617 6.665 1.00 0.79 C ATOM 890 C GLN A 58 0.157 8.988 7.946 1.00 1.05 C ATOM 891 O GLN A 58 0.098 10.132 8.406 1.00 2.03 O ATOM 892 CB GLN A 58 -1.776 7.714 7.011 1.00 0.90 C ATOM 893 CG GLN A 58 -2.764 8.335 7.984 1.00 1.29 C ATOM 894 CD GLN A 58 -3.896 7.394 8.353 1.00 1.60 C ATOM 895 OE1 GLN A 58 -3.615 6.099 8.368 1.00 2.30 O flip ATOM 896 NE2 GLN A 58 -5.013 7.831 8.636 1.00 1.85 N flip ATOM 0 H GLN A 58 -0.132 7.119 5.266 1.00 0.61 H new ATOM 0 HA GLN A 58 -0.947 9.538 6.203 1.00 0.79 H new ATOM 0 HB2 GLN A 58 -2.302 7.454 6.092 1.00 0.90 H new ATOM 0 HB3 GLN A 58 -1.398 6.784 7.437 1.00 0.90 H new ATOM 0 HG2 GLN A 58 -2.236 8.634 8.890 1.00 1.29 H new ATOM 0 HG3 GLN A 58 -3.180 9.241 7.544 1.00 1.29 H new ATOM 0 HE21 GLN A 58 -5.189 8.835 8.612 1.00 1.85 H new ATOM 0 HE22 GLN A 58 -5.762 7.188 8.894 1.00 1.85 H new ATOM 905 N GLY A 59 0.866 8.021 8.513 1.00 0.97 N ATOM 906 CA GLY A 59 1.542 8.239 9.781 1.00 1.28 C ATOM 907 C GLY A 59 2.826 9.035 9.640 1.00 1.13 C ATOM 908 O GLY A 59 3.304 9.633 10.604 1.00 1.42 O ATOM 0 H GLY A 59 0.986 7.088 8.119 1.00 0.97 H new ATOM 0 HA2 GLY A 59 0.869 8.763 10.460 1.00 1.28 H new ATOM 0 HA3 GLY A 59 1.767 7.275 10.237 1.00 1.28 H new ATOM 912 N THR A 60 3.379 9.056 8.439 1.00 0.95 N ATOM 913 CA THR A 60 4.650 9.721 8.201 1.00 0.99 C ATOM 914 C THR A 60 4.457 11.106 7.591 1.00 1.06 C ATOM 915 O THR A 60 5.426 11.787 7.263 1.00 1.25 O ATOM 916 CB THR A 60 5.550 8.871 7.288 1.00 1.04 C ATOM 917 OG1 THR A 60 4.787 8.369 6.183 1.00 0.99 O ATOM 918 CG2 THR A 60 6.163 7.708 8.054 1.00 1.21 C ATOM 0 H THR A 60 2.968 8.620 7.613 1.00 0.95 H new ATOM 0 HA THR A 60 5.135 9.840 9.170 1.00 0.99 H new ATOM 0 HB THR A 60 6.356 9.505 6.920 1.00 1.04 H new ATOM 0 HG1 THR A 60 5.317 7.705 5.694 1.00 0.99 H new ATOM 0 HG21 THR A 60 6.794 7.124 7.385 1.00 1.21 H new ATOM 0 HG22 THR A 60 6.765 8.092 8.878 1.00 1.21 H new ATOM 0 HG23 THR A 60 5.369 7.074 8.449 1.00 1.21 H new ATOM 926 N GLY A 61 3.196 11.530 7.476 1.00 1.08 N ATOM 927 CA GLY A 61 2.882 12.821 6.883 1.00 1.32 C ATOM 928 C GLY A 61 3.392 12.970 5.459 1.00 1.26 C ATOM 929 O GLY A 61 3.649 14.090 5.003 1.00 1.35 O ATOM 0 H GLY A 61 2.383 10.997 7.786 1.00 1.08 H new ATOM 0 HA2 GLY A 61 1.801 12.963 6.891 1.00 1.32 H new ATOM 0 HA3 GLY A 61 3.312 13.610 7.500 1.00 1.32 H new ATOM 933 N LEU A 62 3.532 11.857 4.751 1.00 1.16 N ATOM 934 CA LEU A 62 4.083 11.881 3.403 1.00 1.11 C ATOM 935 C LEU A 62 2.975 11.819 2.360 1.00 1.07 C ATOM 936 O LEU A 62 1.840 11.443 2.659 1.00 1.14 O ATOM 937 CB LEU A 62 5.057 10.717 3.204 1.00 1.10 C ATOM 938 CG LEU A 62 6.279 10.720 4.125 1.00 1.19 C ATOM 939 CD1 LEU A 62 7.154 9.505 3.851 1.00 1.23 C ATOM 940 CD2 LEU A 62 7.079 12.007 3.957 1.00 1.28 C ATOM 0 H LEU A 62 3.273 10.929 5.086 1.00 1.16 H new ATOM 0 HA LEU A 62 4.622 12.820 3.276 1.00 1.11 H new ATOM 0 HB2 LEU A 62 4.515 9.783 3.350 1.00 1.10 H new ATOM 0 HB3 LEU A 62 5.402 10.727 2.170 1.00 1.10 H new ATOM 0 HG LEU A 62 5.931 10.669 5.157 1.00 1.19 H new ATOM 0 HD11 LEU A 62 8.019 9.522 4.514 1.00 1.23 H new ATOM 0 HD12 LEU A 62 6.579 8.596 4.027 1.00 1.23 H new ATOM 0 HD13 LEU A 62 7.491 9.526 2.815 1.00 1.23 H new ATOM 0 HD21 LEU A 62 7.943 11.988 4.621 1.00 1.28 H new ATOM 0 HD22 LEU A 62 7.417 12.093 2.924 1.00 1.28 H new ATOM 0 HD23 LEU A 62 6.450 12.862 4.205 1.00 1.28 H new ATOM 952 N ARG A 63 3.312 12.203 1.141 1.00 1.01 N ATOM 953 CA ARG A 63 2.373 12.160 0.033 1.00 1.03 C ATOM 954 C ARG A 63 2.919 11.276 -1.076 1.00 0.92 C ATOM 955 O ARG A 63 4.133 11.176 -1.259 1.00 0.87 O ATOM 956 CB ARG A 63 2.106 13.564 -0.508 1.00 1.15 C ATOM 957 CG ARG A 63 1.297 14.440 0.428 1.00 1.51 C ATOM 958 CD ARG A 63 1.047 15.810 -0.177 1.00 1.78 C ATOM 959 NE ARG A 63 0.377 15.720 -1.479 1.00 2.51 N ATOM 960 CZ ARG A 63 0.039 16.778 -2.216 1.00 3.28 C ATOM 961 NH1 ARG A 63 0.264 18.006 -1.766 1.00 3.53 N ATOM 962 NH2 ARG A 63 -0.534 16.613 -3.404 1.00 4.21 N ATOM 0 H ARG A 63 4.238 12.551 0.892 1.00 1.01 H new ATOM 0 HA ARG A 63 1.433 11.745 0.396 1.00 1.03 H new ATOM 0 HB2 ARG A 63 3.059 14.051 -0.712 1.00 1.15 H new ATOM 0 HB3 ARG A 63 1.580 13.482 -1.459 1.00 1.15 H new ATOM 0 HG2 ARG A 63 0.344 13.958 0.648 1.00 1.51 H new ATOM 0 HG3 ARG A 63 1.825 14.549 1.375 1.00 1.51 H new ATOM 0 HD2 ARG A 63 0.437 16.402 0.505 1.00 1.78 H new ATOM 0 HD3 ARG A 63 1.996 16.334 -0.293 1.00 1.78 H new ATOM 0 HE ARG A 63 0.157 14.793 -1.842 1.00 2.51 H new ATOM 0 HH11 ARG A 63 0.697 18.143 -0.853 1.00 3.53 H new ATOM 0 HH12 ARG A 63 0.004 18.813 -2.333 1.00 3.53 H new ATOM 0 HH21 ARG A 63 -0.717 15.673 -3.756 1.00 4.21 H new ATOM 0 HH22 ARG A 63 -0.791 17.426 -3.964 1.00 4.21 H new ATOM 976 N TYR A 64 2.026 10.644 -1.815 1.00 0.96 N ATOM 977 CA TYR A 64 2.432 9.738 -2.878 1.00 0.91 C ATOM 978 C TYR A 64 1.680 10.042 -4.163 1.00 0.89 C ATOM 979 O TYR A 64 0.451 10.123 -4.181 1.00 0.94 O ATOM 980 CB TYR A 64 2.222 8.274 -2.460 1.00 0.92 C ATOM 981 CG TYR A 64 0.801 7.925 -2.070 1.00 0.97 C ATOM 982 CD1 TYR A 64 0.245 8.402 -0.890 1.00 1.02 C ATOM 983 CD2 TYR A 64 0.019 7.113 -2.879 1.00 1.06 C ATOM 984 CE1 TYR A 64 -1.043 8.080 -0.527 1.00 1.14 C ATOM 985 CE2 TYR A 64 -1.274 6.787 -2.524 1.00 1.18 C ATOM 986 CZ TYR A 64 -1.799 7.273 -1.346 1.00 1.20 C ATOM 987 OH TYR A 64 -3.089 6.942 -0.984 1.00 1.37 O ATOM 0 H TYR A 64 1.017 10.740 -1.701 1.00 0.96 H new ATOM 0 HA TYR A 64 3.496 9.889 -3.062 1.00 0.91 H new ATOM 0 HB2 TYR A 64 2.528 7.628 -3.283 1.00 0.92 H new ATOM 0 HB3 TYR A 64 2.880 8.052 -1.620 1.00 0.92 H new ATOM 0 HD1 TYR A 64 0.834 9.037 -0.245 1.00 1.02 H new ATOM 0 HD2 TYR A 64 0.429 6.730 -3.802 1.00 1.06 H new ATOM 0 HE1 TYR A 64 -1.458 8.459 0.395 1.00 1.14 H new ATOM 0 HE2 TYR A 64 -1.871 6.155 -3.165 1.00 1.18 H new ATOM 0 HH TYR A 64 -3.694 7.116 -1.735 1.00 1.37 H new ATOM 997 N GLN A 65 2.436 10.264 -5.220 1.00 0.90 N ATOM 998 CA GLN A 65 1.872 10.483 -6.541 1.00 0.93 C ATOM 999 C GLN A 65 2.061 9.229 -7.379 1.00 0.87 C ATOM 1000 O GLN A 65 3.194 8.804 -7.597 1.00 0.86 O ATOM 1001 CB GLN A 65 2.568 11.667 -7.215 1.00 1.03 C ATOM 1002 CG GLN A 65 2.652 12.906 -6.336 1.00 1.59 C ATOM 1003 CD GLN A 65 3.418 14.043 -6.989 1.00 2.07 C ATOM 1004 OE1 GLN A 65 4.369 13.710 -7.847 1.00 2.64 O flip ATOM 1005 NE2 GLN A 65 3.157 15.216 -6.723 1.00 2.63 N flip ATOM 0 H GLN A 65 3.455 10.298 -5.190 1.00 0.90 H new ATOM 0 HA GLN A 65 0.809 10.705 -6.450 1.00 0.93 H new ATOM 0 HB2 GLN A 65 3.576 11.368 -7.505 1.00 1.03 H new ATOM 0 HB3 GLN A 65 2.034 11.918 -8.132 1.00 1.03 H new ATOM 0 HG2 GLN A 65 1.644 13.244 -6.096 1.00 1.59 H new ATOM 0 HG3 GLN A 65 3.133 12.645 -5.393 1.00 1.59 H new ATOM 0 HE21 GLN A 65 2.417 15.435 -6.056 1.00 2.63 H new ATOM 0 HE22 GLN A 65 3.681 15.969 -7.169 1.00 2.63 H new ATOM 1014 N ILE A 66 0.969 8.628 -7.830 1.00 0.88 N ATOM 1015 CA ILE A 66 1.054 7.395 -8.597 1.00 0.86 C ATOM 1016 C ILE A 66 0.649 7.624 -10.043 1.00 0.98 C ATOM 1017 O ILE A 66 -0.468 8.061 -10.334 1.00 1.11 O ATOM 1018 CB ILE A 66 0.188 6.267 -7.991 1.00 0.92 C ATOM 1019 CG1 ILE A 66 0.718 5.884 -6.606 1.00 1.02 C ATOM 1020 CG2 ILE A 66 0.173 5.049 -8.911 1.00 1.28 C ATOM 1021 CD1 ILE A 66 0.080 4.640 -6.031 1.00 1.13 C ATOM 0 H ILE A 66 0.021 8.972 -7.679 1.00 0.88 H new ATOM 0 HA ILE A 66 2.096 7.079 -8.559 1.00 0.86 H new ATOM 0 HB ILE A 66 -0.835 6.630 -7.888 1.00 0.92 H new ATOM 0 HG12 ILE A 66 1.796 5.732 -6.669 1.00 1.02 H new ATOM 0 HG13 ILE A 66 0.552 6.716 -5.921 1.00 1.02 H new ATOM 0 HG21 ILE A 66 -0.442 4.266 -8.468 1.00 1.28 H new ATOM 0 HG22 ILE A 66 -0.240 5.330 -9.880 1.00 1.28 H new ATOM 0 HG23 ILE A 66 1.190 4.681 -9.044 1.00 1.28 H new ATOM 0 HD11 ILE A 66 0.506 4.433 -5.050 1.00 1.13 H new ATOM 0 HD12 ILE A 66 -0.995 4.794 -5.935 1.00 1.13 H new ATOM 0 HD13 ILE A 66 0.268 3.795 -6.694 1.00 1.13 H new ATOM 1033 N ASP A 67 1.570 7.333 -10.941 1.00 1.04 N ATOM 1034 CA ASP A 67 1.331 7.459 -12.367 1.00 1.25 C ATOM 1035 C ASP A 67 1.852 6.218 -13.081 1.00 1.20 C ATOM 1036 O ASP A 67 3.061 6.055 -13.246 1.00 1.13 O ATOM 1037 CB ASP A 67 2.025 8.714 -12.903 1.00 1.45 C ATOM 1038 CG ASP A 67 1.688 8.995 -14.349 1.00 1.82 C ATOM 1039 OD1 ASP A 67 0.615 9.581 -14.609 1.00 2.29 O ATOM 1040 OD2 ASP A 67 2.503 8.655 -15.230 1.00 2.28 O ATOM 0 H ASP A 67 2.505 7.003 -10.703 1.00 1.04 H new ATOM 0 HA ASP A 67 0.260 7.550 -12.550 1.00 1.25 H new ATOM 0 HB2 ASP A 67 1.737 9.571 -12.294 1.00 1.45 H new ATOM 0 HB3 ASP A 67 3.104 8.599 -12.802 1.00 1.45 H new ATOM 1045 N GLY A 68 0.943 5.333 -13.474 1.00 1.28 N ATOM 1046 CA GLY A 68 1.336 4.087 -14.113 1.00 1.30 C ATOM 1047 C GLY A 68 2.028 3.146 -13.148 1.00 1.14 C ATOM 1048 O GLY A 68 1.377 2.493 -12.333 1.00 1.18 O ATOM 0 H GLY A 68 -0.063 5.455 -13.362 1.00 1.28 H new ATOM 0 HA2 GLY A 68 0.454 3.598 -14.526 1.00 1.30 H new ATOM 0 HA3 GLY A 68 2.002 4.303 -14.949 1.00 1.30 H new ATOM 1052 N ASN A 69 3.349 3.087 -13.230 1.00 1.03 N ATOM 1053 CA ASN A 69 4.140 2.309 -12.280 1.00 0.94 C ATOM 1054 C ASN A 69 5.146 3.229 -11.599 1.00 0.75 C ATOM 1055 O ASN A 69 6.134 2.785 -11.017 1.00 0.69 O ATOM 1056 CB ASN A 69 4.866 1.137 -12.967 1.00 1.06 C ATOM 1057 CG ASN A 69 6.064 1.564 -13.800 1.00 1.67 C ATOM 1058 OD1 ASN A 69 6.073 2.637 -14.405 1.00 2.35 O ATOM 1059 ND2 ASN A 69 7.090 0.724 -13.826 1.00 2.29 N ATOM 0 H ASN A 69 3.898 3.567 -13.943 1.00 1.03 H new ATOM 0 HA ASN A 69 3.466 1.880 -11.538 1.00 0.94 H new ATOM 0 HB2 ASN A 69 5.197 0.430 -12.206 1.00 1.06 H new ATOM 0 HB3 ASN A 69 4.159 0.609 -13.607 1.00 1.06 H new ATOM 0 HD21 ASN A 69 7.927 0.957 -14.361 1.00 2.29 H new ATOM 0 HD22 ASN A 69 7.043 -0.155 -13.311 1.00 2.29 H new ATOM 1066 N THR A 70 4.875 4.520 -11.681 1.00 0.74 N ATOM 1067 CA THR A 70 5.769 5.531 -11.155 1.00 0.68 C ATOM 1068 C THR A 70 5.144 6.184 -9.928 1.00 0.63 C ATOM 1069 O THR A 70 4.067 6.770 -10.009 1.00 0.71 O ATOM 1070 CB THR A 70 6.051 6.603 -12.223 1.00 0.85 C ATOM 1071 OG1 THR A 70 6.423 5.971 -13.459 1.00 0.97 O ATOM 1072 CG2 THR A 70 7.159 7.547 -11.782 1.00 0.89 C ATOM 0 H THR A 70 4.030 4.894 -12.114 1.00 0.74 H new ATOM 0 HA THR A 70 6.709 5.056 -10.875 1.00 0.68 H new ATOM 0 HB THR A 70 5.141 7.186 -12.363 1.00 0.85 H new ATOM 0 HG1 THR A 70 6.600 6.656 -14.137 1.00 0.97 H new ATOM 0 HG21 THR A 70 7.333 8.292 -12.559 1.00 0.89 H new ATOM 0 HG22 THR A 70 6.865 8.047 -10.859 1.00 0.89 H new ATOM 0 HG23 THR A 70 8.074 6.980 -11.612 1.00 0.89 H new ATOM 1080 N VAL A 71 5.812 6.062 -8.791 1.00 0.56 N ATOM 1081 CA VAL A 71 5.293 6.600 -7.544 1.00 0.58 C ATOM 1082 C VAL A 71 6.285 7.583 -6.939 1.00 0.57 C ATOM 1083 O VAL A 71 7.467 7.282 -6.798 1.00 0.57 O ATOM 1084 CB VAL A 71 4.995 5.483 -6.524 1.00 0.60 C ATOM 1085 CG1 VAL A 71 4.294 6.044 -5.297 1.00 0.68 C ATOM 1086 CG2 VAL A 71 4.172 4.376 -7.164 1.00 0.65 C ATOM 0 H VAL A 71 6.715 5.595 -8.707 1.00 0.56 H new ATOM 0 HA VAL A 71 4.360 7.114 -7.775 1.00 0.58 H new ATOM 0 HB VAL A 71 5.944 5.054 -6.201 1.00 0.60 H new ATOM 0 HG11 VAL A 71 4.094 5.237 -4.592 1.00 0.68 H new ATOM 0 HG12 VAL A 71 4.931 6.791 -4.823 1.00 0.68 H new ATOM 0 HG13 VAL A 71 3.353 6.507 -5.595 1.00 0.68 H new ATOM 0 HG21 VAL A 71 3.973 3.598 -6.427 1.00 0.65 H new ATOM 0 HG22 VAL A 71 3.228 4.786 -7.523 1.00 0.65 H new ATOM 0 HG23 VAL A 71 4.724 3.950 -8.001 1.00 0.65 H new ATOM 1096 N THR A 72 5.804 8.761 -6.592 1.00 0.63 N ATOM 1097 CA THR A 72 6.653 9.785 -6.012 1.00 0.66 C ATOM 1098 C THR A 72 6.363 9.936 -4.522 1.00 0.70 C ATOM 1099 O THR A 72 5.265 10.347 -4.136 1.00 0.78 O ATOM 1100 CB THR A 72 6.436 11.140 -6.711 1.00 0.75 C ATOM 1101 OG1 THR A 72 6.431 10.954 -8.132 1.00 0.76 O ATOM 1102 CG2 THR A 72 7.523 12.137 -6.330 1.00 0.80 C ATOM 0 H THR A 72 4.827 9.034 -6.702 1.00 0.63 H new ATOM 0 HA THR A 72 7.689 9.476 -6.151 1.00 0.66 H new ATOM 0 HB THR A 72 5.476 11.541 -6.387 1.00 0.75 H new ATOM 0 HG1 THR A 72 6.291 11.817 -8.574 1.00 0.76 H new ATOM 0 HG21 THR A 72 7.343 13.084 -6.839 1.00 0.80 H new ATOM 0 HG22 THR A 72 7.509 12.296 -5.252 1.00 0.80 H new ATOM 0 HG23 THR A 72 8.496 11.745 -6.626 1.00 0.80 H new ATOM 1110 N VAL A 73 7.340 9.583 -3.699 1.00 0.70 N ATOM 1111 CA VAL A 73 7.207 9.702 -2.257 1.00 0.76 C ATOM 1112 C VAL A 73 7.760 11.046 -1.809 1.00 0.90 C ATOM 1113 O VAL A 73 8.963 11.200 -1.588 1.00 1.01 O ATOM 1114 CB VAL A 73 7.941 8.561 -1.519 1.00 0.79 C ATOM 1115 CG1 VAL A 73 7.678 8.629 -0.022 1.00 0.89 C ATOM 1116 CG2 VAL A 73 7.529 7.204 -2.075 1.00 0.75 C ATOM 0 H VAL A 73 8.237 9.210 -4.009 1.00 0.70 H new ATOM 0 HA VAL A 73 6.149 9.630 -2.007 1.00 0.76 H new ATOM 0 HB VAL A 73 9.011 8.686 -1.683 1.00 0.79 H new ATOM 0 HG11 VAL A 73 8.205 7.816 0.477 1.00 0.89 H new ATOM 0 HG12 VAL A 73 8.032 9.584 0.367 1.00 0.89 H new ATOM 0 HG13 VAL A 73 6.608 8.536 0.164 1.00 0.89 H new ATOM 0 HG21 VAL A 73 8.059 6.416 -1.540 1.00 0.75 H new ATOM 0 HG22 VAL A 73 6.455 7.070 -1.948 1.00 0.75 H new ATOM 0 HG23 VAL A 73 7.779 7.154 -3.135 1.00 0.75 H new ATOM 1126 N THR A 74 6.877 12.018 -1.688 1.00 0.97 N ATOM 1127 CA THR A 74 7.276 13.376 -1.391 1.00 1.15 C ATOM 1128 C THR A 74 6.784 13.790 -0.008 1.00 1.11 C ATOM 1129 O THR A 74 5.728 13.344 0.449 1.00 0.99 O ATOM 1130 CB THR A 74 6.745 14.355 -2.466 1.00 1.38 C ATOM 1131 OG1 THR A 74 7.178 15.692 -2.191 1.00 1.87 O ATOM 1132 CG2 THR A 74 5.225 14.317 -2.547 1.00 1.47 C ATOM 0 H THR A 74 5.871 11.888 -1.792 1.00 0.97 H new ATOM 0 HA THR A 74 8.365 13.417 -1.399 1.00 1.15 H new ATOM 0 HB THR A 74 7.151 14.037 -3.426 1.00 1.38 H new ATOM 0 HG1 THR A 74 6.834 16.296 -2.882 1.00 1.87 H new ATOM 0 HG21 THR A 74 4.884 15.016 -3.311 1.00 1.47 H new ATOM 0 HG22 THR A 74 4.899 13.309 -2.805 1.00 1.47 H new ATOM 0 HG23 THR A 74 4.802 14.599 -1.583 1.00 1.47 H new