USER MOD reduce.3.24.130724 H: found=0, std=0, add=557, rem=0, adj=22 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 27 GLN :FLIP amide:sc= 0.596 F(o=-0.081,f=1.3) USER MOD Set 1.2: A 70 THR OG1 : rot -91:sc= 0.664 USER MOD Set 2.1: A 24 THR OG1 : rot -72:sc= 2.3 USER MOD Set 2.2: A 26 THR OG1 : rot -103:sc= 0.986 USER MOD Set 3.1: A 11 GLN :FLIP amide:sc= -0.0352 F(o=-1.3!,f=-0.035) USER MOD Set 3.2: A 15 SER OG : rot -150:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00279 USER MOD Single : A 13 MET CE :methyl 158:sc= -0.172 (180deg=-0.798) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 165:sc= -0.0124 (180deg=-0.183) USER MOD Single : A 23 GLN : amide:sc= 0.416 K(o=0.42,f=-7!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 101:sc= -0.384! USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 149:sc= 0.934 (180deg=-0.18) USER MOD Single : A 47 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.13) USER MOD Single : A 50 GLN : amide:sc= -0.464 X(o=-0.46,f=-0.29) USER MOD Single : A 51 SER OG : rot -170:sc= -0.921 USER MOD Single : A 52 SER OG : rot 81:sc= 1.03 USER MOD Single : A 58 GLN :FLIP amide:sc= -0.0041 F(o=-1.4!,f=-0.0041) USER MOD Single : A 60 THR OG1 : rot 70:sc= -1.75! USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 69 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 72 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 -5.610 -7.333 -5.292 1.00 0.57 N ATOM 32 CA GLU A 3 -4.851 -7.203 -4.059 1.00 0.47 C ATOM 33 C GLU A 3 -3.482 -7.843 -4.191 1.00 0.42 C ATOM 34 O GLU A 3 -3.303 -8.838 -4.896 1.00 0.50 O ATOM 35 CB GLU A 3 -5.608 -7.822 -2.881 1.00 0.58 C ATOM 36 CG GLU A 3 -6.871 -7.064 -2.513 1.00 0.70 C ATOM 37 CD GLU A 3 -7.545 -7.622 -1.279 1.00 1.26 C ATOM 38 OE1 GLU A 3 -8.278 -8.622 -1.400 1.00 1.35 O ATOM 39 OE2 GLU A 3 -7.340 -7.065 -0.182 1.00 1.99 O ATOM 0 HA GLU A 3 -4.718 -6.138 -3.866 1.00 0.47 H new ATOM 0 HB2 GLU A 3 -5.869 -8.851 -3.127 1.00 0.58 H new ATOM 0 HB3 GLU A 3 -4.949 -7.859 -2.014 1.00 0.58 H new ATOM 0 HG2 GLU A 3 -6.625 -6.015 -2.346 1.00 0.70 H new ATOM 0 HG3 GLU A 3 -7.568 -7.098 -3.350 1.00 0.70 H new ATOM 46 N TRP A 4 -2.526 -7.261 -3.499 1.00 0.36 N ATOM 47 CA TRP A 4 -1.184 -7.795 -3.450 1.00 0.38 C ATOM 48 C TRP A 4 -0.919 -8.353 -2.066 1.00 0.34 C ATOM 49 O TRP A 4 -1.306 -7.747 -1.063 1.00 0.34 O ATOM 50 CB TRP A 4 -0.154 -6.713 -3.778 1.00 0.45 C ATOM 51 CG TRP A 4 -0.078 -6.362 -5.237 1.00 0.57 C ATOM 52 CD1 TRP A 4 0.778 -6.894 -6.156 1.00 1.00 C ATOM 53 CD2 TRP A 4 -0.877 -5.403 -5.942 1.00 0.51 C ATOM 54 NE1 TRP A 4 0.565 -6.324 -7.387 1.00 1.17 N ATOM 55 CE2 TRP A 4 -0.447 -5.409 -7.284 1.00 0.84 C ATOM 56 CE3 TRP A 4 -1.911 -4.539 -5.576 1.00 0.53 C ATOM 57 CZ2 TRP A 4 -1.016 -4.591 -8.254 1.00 0.89 C ATOM 58 CZ3 TRP A 4 -2.475 -3.728 -6.542 1.00 0.60 C ATOM 59 CH2 TRP A 4 -2.028 -3.760 -7.868 1.00 0.65 C ATOM 0 H TRP A 4 -2.658 -6.407 -2.957 1.00 0.36 H new ATOM 0 HA TRP A 4 -1.094 -8.587 -4.193 1.00 0.38 H new ATOM 0 HB2 TRP A 4 -0.394 -5.814 -3.211 1.00 0.45 H new ATOM 0 HB3 TRP A 4 0.828 -7.048 -3.444 1.00 0.45 H new ATOM 0 HD1 TRP A 4 1.516 -7.654 -5.946 1.00 1.00 H new ATOM 0 HE1 TRP A 4 1.078 -6.547 -8.240 1.00 1.17 H new ATOM 0 HE3 TRP A 4 -2.264 -4.505 -4.556 1.00 0.53 H new ATOM 0 HZ2 TRP A 4 -0.670 -4.612 -9.277 1.00 0.89 H new ATOM 0 HZ3 TRP A 4 -3.276 -3.057 -6.269 1.00 0.60 H new ATOM 0 HH2 TRP A 4 -2.492 -3.115 -8.599 1.00 0.65 H new ATOM 70 N THR A 5 -0.277 -9.502 -2.002 1.00 0.37 N ATOM 71 CA THR A 5 0.105 -10.066 -0.730 1.00 0.39 C ATOM 72 C THR A 5 1.499 -9.568 -0.383 1.00 0.35 C ATOM 73 O THR A 5 2.507 -10.110 -0.844 1.00 0.44 O ATOM 74 CB THR A 5 0.075 -11.604 -0.770 1.00 0.55 C ATOM 75 OG1 THR A 5 -1.172 -12.047 -1.334 1.00 1.13 O ATOM 76 CG2 THR A 5 0.235 -12.185 0.627 1.00 1.11 C ATOM 0 H THR A 5 -0.011 -10.059 -2.814 1.00 0.37 H new ATOM 0 HA THR A 5 -0.606 -9.750 0.033 1.00 0.39 H new ATOM 0 HB THR A 5 0.904 -11.950 -1.387 1.00 0.55 H new ATOM 0 HG1 THR A 5 -1.189 -13.026 -1.361 1.00 1.13 H new ATOM 0 HG21 THR A 5 0.211 -13.273 0.573 1.00 1.11 H new ATOM 0 HG22 THR A 5 1.188 -11.864 1.048 1.00 1.11 H new ATOM 0 HG23 THR A 5 -0.579 -11.835 1.262 1.00 1.11 H new ATOM 84 N LEU A 6 1.535 -8.525 0.427 1.00 0.30 N ATOM 85 CA LEU A 6 2.758 -7.796 0.690 1.00 0.34 C ATOM 86 C LEU A 6 3.350 -8.171 2.035 1.00 0.42 C ATOM 87 O LEU A 6 2.651 -8.648 2.928 1.00 0.75 O ATOM 88 CB LEU A 6 2.485 -6.288 0.664 1.00 0.42 C ATOM 89 CG LEU A 6 1.897 -5.751 -0.640 1.00 0.47 C ATOM 90 CD1 LEU A 6 1.536 -4.284 -0.490 1.00 0.66 C ATOM 91 CD2 LEU A 6 2.879 -5.940 -1.784 1.00 0.53 C ATOM 0 H LEU A 6 0.718 -8.162 0.919 1.00 0.30 H new ATOM 0 HA LEU A 6 3.474 -8.060 -0.089 1.00 0.34 H new ATOM 0 HB2 LEU A 6 1.802 -6.046 1.478 1.00 0.42 H new ATOM 0 HB3 LEU A 6 3.419 -5.763 0.865 1.00 0.42 H new ATOM 0 HG LEU A 6 0.990 -6.311 -0.868 1.00 0.47 H new ATOM 0 HD11 LEU A 6 1.118 -3.914 -1.427 1.00 0.66 H new ATOM 0 HD12 LEU A 6 0.800 -4.170 0.306 1.00 0.66 H new ATOM 0 HD13 LEU A 6 2.430 -3.713 -0.241 1.00 0.66 H new ATOM 0 HD21 LEU A 6 2.444 -5.552 -2.705 1.00 0.53 H new ATOM 0 HD22 LEU A 6 3.802 -5.403 -1.564 1.00 0.53 H new ATOM 0 HD23 LEU A 6 3.097 -7.001 -1.905 1.00 0.53 H new ATOM 103 N ASP A 7 4.642 -7.948 2.160 1.00 0.38 N ATOM 104 CA ASP A 7 5.338 -8.109 3.423 1.00 0.44 C ATOM 105 C ASP A 7 6.358 -6.996 3.554 1.00 0.39 C ATOM 106 O ASP A 7 7.433 -7.046 2.957 1.00 0.46 O ATOM 107 CB ASP A 7 6.022 -9.474 3.508 1.00 0.58 C ATOM 108 CG ASP A 7 6.570 -9.750 4.894 1.00 1.30 C ATOM 109 OD1 ASP A 7 5.816 -10.246 5.756 1.00 1.67 O ATOM 110 OD2 ASP A 7 7.762 -9.464 5.127 1.00 2.12 O ATOM 0 H ASP A 7 5.241 -7.650 1.390 1.00 0.38 H new ATOM 0 HA ASP A 7 4.619 -8.056 4.240 1.00 0.44 H new ATOM 0 HB2 ASP A 7 5.310 -10.254 3.238 1.00 0.58 H new ATOM 0 HB3 ASP A 7 6.834 -9.518 2.782 1.00 0.58 H new ATOM 115 N ILE A 8 5.988 -5.974 4.295 1.00 0.35 N ATOM 116 CA ILE A 8 6.791 -4.773 4.396 1.00 0.32 C ATOM 117 C ILE A 8 7.451 -4.670 5.764 1.00 0.30 C ATOM 118 O ILE A 8 6.783 -4.714 6.797 1.00 0.35 O ATOM 119 CB ILE A 8 5.925 -3.535 4.105 1.00 0.37 C ATOM 120 CG1 ILE A 8 5.482 -3.571 2.641 1.00 0.52 C ATOM 121 CG2 ILE A 8 6.676 -2.247 4.416 1.00 0.44 C ATOM 122 CD1 ILE A 8 4.485 -2.499 2.267 1.00 0.91 C ATOM 0 H ILE A 8 5.127 -5.951 4.842 1.00 0.35 H new ATOM 0 HA ILE A 8 7.586 -4.823 3.652 1.00 0.32 H new ATOM 0 HB ILE A 8 5.047 -3.555 4.751 1.00 0.37 H new ATOM 0 HG12 ILE A 8 6.361 -3.471 2.005 1.00 0.52 H new ATOM 0 HG13 ILE A 8 5.045 -4.547 2.430 1.00 0.52 H new ATOM 0 HG21 ILE A 8 6.036 -1.391 4.200 1.00 0.44 H new ATOM 0 HG22 ILE A 8 6.955 -2.234 5.470 1.00 0.44 H new ATOM 0 HG23 ILE A 8 7.575 -2.193 3.802 1.00 0.44 H new ATOM 0 HD11 ILE A 8 4.224 -2.596 1.213 1.00 0.91 H new ATOM 0 HD12 ILE A 8 3.587 -2.610 2.875 1.00 0.91 H new ATOM 0 HD13 ILE A 8 4.924 -1.517 2.443 1.00 0.91 H new ATOM 134 N PRO A 9 8.789 -4.575 5.763 1.00 0.26 N ATOM 135 CA PRO A 9 9.607 -4.513 6.982 1.00 0.26 C ATOM 136 C PRO A 9 9.288 -3.325 7.884 1.00 0.27 C ATOM 137 O PRO A 9 8.783 -2.296 7.438 1.00 0.32 O ATOM 138 CB PRO A 9 11.037 -4.376 6.442 1.00 0.29 C ATOM 139 CG PRO A 9 10.974 -4.931 5.066 1.00 0.35 C ATOM 140 CD PRO A 9 9.624 -4.545 4.549 1.00 0.29 C ATOM 0 HA PRO A 9 9.431 -5.388 7.607 1.00 0.26 H new ATOM 0 HB2 PRO A 9 11.360 -3.335 6.435 1.00 0.29 H new ATOM 0 HB3 PRO A 9 11.748 -4.926 7.059 1.00 0.29 H new ATOM 0 HG2 PRO A 9 11.767 -4.522 4.440 1.00 0.35 H new ATOM 0 HG3 PRO A 9 11.099 -6.014 5.072 1.00 0.35 H new ATOM 0 HD2 PRO A 9 9.634 -3.557 4.089 1.00 0.29 H new ATOM 0 HD3 PRO A 9 9.265 -5.244 3.794 1.00 0.29 H new ATOM 148 N ALA A 10 9.618 -3.484 9.157 1.00 0.30 N ATOM 149 CA ALA A 10 9.510 -2.418 10.143 1.00 0.33 C ATOM 150 C ALA A 10 10.897 -1.880 10.449 1.00 0.35 C ATOM 151 O ALA A 10 11.206 -1.482 11.572 1.00 0.43 O ATOM 152 CB ALA A 10 8.833 -2.929 11.409 1.00 0.41 C ATOM 0 H ALA A 10 9.971 -4.362 9.538 1.00 0.30 H new ATOM 0 HA ALA A 10 8.896 -1.612 9.742 1.00 0.33 H new ATOM 0 HB1 ALA A 10 8.761 -2.119 12.135 1.00 0.41 H new ATOM 0 HB2 ALA A 10 7.833 -3.290 11.167 1.00 0.41 H new ATOM 0 HB3 ALA A 10 9.420 -3.744 11.832 1.00 0.41 H new ATOM 158 N GLN A 11 11.735 -1.913 9.427 1.00 0.34 N ATOM 159 CA GLN A 11 13.100 -1.426 9.517 1.00 0.40 C ATOM 160 C GLN A 11 13.174 -0.036 8.901 1.00 0.35 C ATOM 161 O GLN A 11 12.169 0.673 8.841 1.00 0.37 O ATOM 162 CB GLN A 11 14.041 -2.376 8.766 1.00 0.53 C ATOM 163 CG GLN A 11 13.897 -3.836 9.175 1.00 0.96 C ATOM 164 CD GLN A 11 14.744 -4.771 8.330 1.00 0.90 C ATOM 165 OE1 GLN A 11 15.005 -4.392 7.087 1.00 1.61 O flip ATOM 166 NE2 GLN A 11 15.172 -5.826 8.797 1.00 0.90 N flip ATOM 0 H GLN A 11 11.486 -2.280 8.508 1.00 0.34 H new ATOM 0 HA GLN A 11 13.404 -1.380 10.563 1.00 0.40 H new ATOM 0 HB2 GLN A 11 13.852 -2.288 7.696 1.00 0.53 H new ATOM 0 HB3 GLN A 11 15.071 -2.061 8.935 1.00 0.53 H new ATOM 0 HG2 GLN A 11 14.179 -3.945 10.222 1.00 0.96 H new ATOM 0 HG3 GLN A 11 12.850 -4.129 9.095 1.00 0.96 H new ATOM 0 HE21 GLN A 11 14.951 -6.085 9.758 1.00 0.90 H new ATOM 0 HE22 GLN A 11 15.748 -6.441 8.223 1.00 0.90 H new ATOM 175 N SER A 12 14.358 0.348 8.446 1.00 0.38 N ATOM 176 CA SER A 12 14.536 1.601 7.733 1.00 0.40 C ATOM 177 C SER A 12 13.560 1.687 6.557 1.00 0.36 C ATOM 178 O SER A 12 13.323 0.703 5.850 1.00 0.34 O ATOM 179 CB SER A 12 15.972 1.697 7.227 1.00 0.50 C ATOM 180 OG SER A 12 16.893 1.408 8.266 1.00 1.30 O ATOM 0 H SER A 12 15.214 -0.195 8.560 1.00 0.38 H new ATOM 0 HA SER A 12 14.334 2.430 8.412 1.00 0.40 H new ATOM 0 HB2 SER A 12 16.119 1.001 6.401 1.00 0.50 H new ATOM 0 HB3 SER A 12 16.159 2.698 6.837 1.00 0.50 H new ATOM 0 HG SER A 12 17.808 1.473 7.920 1.00 1.30 H new ATOM 186 N MET A 13 12.979 2.878 6.391 1.00 0.42 N ATOM 187 CA MET A 13 12.009 3.169 5.331 1.00 0.46 C ATOM 188 C MET A 13 12.523 2.726 3.965 1.00 0.42 C ATOM 189 O MET A 13 11.739 2.384 3.077 1.00 0.45 O ATOM 190 CB MET A 13 11.701 4.670 5.310 1.00 0.61 C ATOM 191 CG MET A 13 10.606 5.063 4.331 1.00 0.68 C ATOM 192 SD MET A 13 8.992 4.400 4.793 1.00 1.29 S ATOM 193 CE MET A 13 8.733 5.201 6.376 1.00 1.00 C ATOM 0 H MET A 13 13.171 3.677 6.996 1.00 0.42 H new ATOM 0 HA MET A 13 11.098 2.609 5.544 1.00 0.46 H new ATOM 0 HB2 MET A 13 11.408 4.984 6.312 1.00 0.61 H new ATOM 0 HB3 MET A 13 12.612 5.214 5.058 1.00 0.61 H new ATOM 0 HG2 MET A 13 10.546 6.150 4.276 1.00 0.68 H new ATOM 0 HG3 MET A 13 10.869 4.707 3.335 1.00 0.68 H new ATOM 0 HE1 MET A 13 7.667 5.219 6.604 1.00 1.00 H new ATOM 0 HE2 MET A 13 9.261 4.649 7.154 1.00 1.00 H new ATOM 0 HE3 MET A 13 9.113 6.222 6.334 1.00 1.00 H new ATOM 203 N ASN A 14 13.842 2.743 3.813 1.00 0.41 N ATOM 204 CA ASN A 14 14.494 2.269 2.596 1.00 0.45 C ATOM 205 C ASN A 14 14.071 0.842 2.265 1.00 0.41 C ATOM 206 O ASN A 14 13.819 0.521 1.108 1.00 0.47 O ATOM 207 CB ASN A 14 16.016 2.323 2.749 1.00 0.52 C ATOM 208 CG ASN A 14 16.564 3.732 2.679 1.00 1.32 C ATOM 209 OD1 ASN A 14 16.564 4.462 3.670 1.00 2.26 O ATOM 210 ND2 ASN A 14 17.060 4.115 1.513 1.00 1.85 N ATOM 0 H ASN A 14 14.488 3.084 4.525 1.00 0.41 H new ATOM 0 HA ASN A 14 14.187 2.924 1.781 1.00 0.45 H new ATOM 0 HB2 ASN A 14 16.297 1.876 3.703 1.00 0.52 H new ATOM 0 HB3 ASN A 14 16.477 1.720 1.967 1.00 0.52 H new ATOM 0 HD21 ASN A 14 17.462 5.047 1.411 1.00 1.85 H new ATOM 0 HD22 ASN A 14 17.040 3.478 0.716 1.00 1.85 H new ATOM 217 N SER A 15 13.967 -0.006 3.284 1.00 0.36 N ATOM 218 CA SER A 15 13.635 -1.408 3.081 1.00 0.36 C ATOM 219 C SER A 15 12.152 -1.569 2.779 1.00 0.32 C ATOM 220 O SER A 15 11.769 -2.390 1.951 1.00 0.32 O ATOM 221 CB SER A 15 14.009 -2.221 4.320 1.00 0.38 C ATOM 222 OG SER A 15 15.376 -2.041 4.648 1.00 1.20 O ATOM 0 H SER A 15 14.109 0.256 4.259 1.00 0.36 H new ATOM 0 HA SER A 15 14.204 -1.778 2.228 1.00 0.36 H new ATOM 0 HB2 SER A 15 13.386 -1.917 5.161 1.00 0.38 H new ATOM 0 HB3 SER A 15 13.810 -3.278 4.141 1.00 0.38 H new ATOM 0 HG SER A 15 15.718 -2.851 5.080 1.00 1.20 H new ATOM 228 N ALA A 16 11.326 -0.780 3.460 1.00 0.31 N ATOM 229 CA ALA A 16 9.887 -0.779 3.222 1.00 0.32 C ATOM 230 C ALA A 16 9.581 -0.449 1.768 1.00 0.30 C ATOM 231 O ALA A 16 8.849 -1.177 1.095 1.00 0.29 O ATOM 232 CB ALA A 16 9.213 0.227 4.137 1.00 0.38 C ATOM 0 H ALA A 16 11.631 -0.130 4.185 1.00 0.31 H new ATOM 0 HA ALA A 16 9.500 -1.775 3.436 1.00 0.32 H new ATOM 0 HB1 ALA A 16 8.138 0.223 3.954 1.00 0.38 H new ATOM 0 HB2 ALA A 16 9.405 -0.040 5.176 1.00 0.38 H new ATOM 0 HB3 ALA A 16 9.611 1.222 3.939 1.00 0.38 H new ATOM 238 N LEU A 17 10.164 0.638 1.287 1.00 0.31 N ATOM 239 CA LEU A 17 9.960 1.070 -0.088 1.00 0.33 C ATOM 240 C LEU A 17 10.571 0.069 -1.062 1.00 0.32 C ATOM 241 O LEU A 17 9.955 -0.294 -2.062 1.00 0.35 O ATOM 242 CB LEU A 17 10.566 2.459 -0.299 1.00 0.38 C ATOM 243 CG LEU A 17 9.956 3.563 0.569 1.00 0.46 C ATOM 244 CD1 LEU A 17 10.710 4.869 0.382 1.00 0.92 C ATOM 245 CD2 LEU A 17 8.480 3.746 0.240 1.00 0.73 C ATOM 0 H LEU A 17 10.784 1.239 1.830 1.00 0.31 H new ATOM 0 HA LEU A 17 8.888 1.122 -0.280 1.00 0.33 H new ATOM 0 HB2 LEU A 17 11.636 2.408 -0.098 1.00 0.38 H new ATOM 0 HB3 LEU A 17 10.451 2.735 -1.347 1.00 0.38 H new ATOM 0 HG LEU A 17 10.042 3.265 1.614 1.00 0.46 H new ATOM 0 HD11 LEU A 17 10.261 5.641 1.007 1.00 0.92 H new ATOM 0 HD12 LEU A 17 11.753 4.731 0.668 1.00 0.92 H new ATOM 0 HD13 LEU A 17 10.658 5.173 -0.663 1.00 0.92 H new ATOM 0 HD21 LEU A 17 8.063 4.534 0.866 1.00 0.73 H new ATOM 0 HD22 LEU A 17 8.372 4.021 -0.809 1.00 0.73 H new ATOM 0 HD23 LEU A 17 7.947 2.814 0.427 1.00 0.73 H new ATOM 257 N GLN A 18 11.773 -0.394 -0.746 1.00 0.34 N ATOM 258 CA GLN A 18 12.470 -1.356 -1.591 1.00 0.39 C ATOM 259 C GLN A 18 11.651 -2.635 -1.734 1.00 0.33 C ATOM 260 O GLN A 18 11.479 -3.151 -2.838 1.00 0.34 O ATOM 261 CB GLN A 18 13.839 -1.675 -0.993 1.00 0.49 C ATOM 262 CG GLN A 18 14.736 -2.500 -1.894 1.00 1.07 C ATOM 263 CD GLN A 18 16.085 -2.773 -1.261 1.00 1.51 C ATOM 264 OE1 GLN A 18 16.280 -3.789 -0.592 1.00 2.06 O ATOM 265 NE2 GLN A 18 17.018 -1.853 -1.440 1.00 2.19 N ATOM 0 H GLN A 18 12.287 -0.119 0.091 1.00 0.34 H new ATOM 0 HA GLN A 18 12.604 -0.919 -2.581 1.00 0.39 H new ATOM 0 HB2 GLN A 18 14.345 -0.740 -0.754 1.00 0.49 H new ATOM 0 HB3 GLN A 18 13.697 -2.209 -0.054 1.00 0.49 H new ATOM 0 HG2 GLN A 18 14.246 -3.446 -2.124 1.00 1.07 H new ATOM 0 HG3 GLN A 18 14.879 -1.977 -2.839 1.00 1.07 H new ATOM 0 HE21 GLN A 18 16.817 -1.025 -2.001 1.00 2.19 H new ATOM 0 HE22 GLN A 18 17.939 -1.971 -1.017 1.00 2.19 H new ATOM 274 N ALA A 19 11.128 -3.124 -0.618 1.00 0.29 N ATOM 275 CA ALA A 19 10.319 -4.333 -0.618 1.00 0.28 C ATOM 276 C ALA A 19 9.003 -4.109 -1.354 1.00 0.26 C ATOM 277 O ALA A 19 8.498 -5.012 -2.022 1.00 0.28 O ATOM 278 CB ALA A 19 10.054 -4.802 0.806 1.00 0.31 C ATOM 0 H ALA A 19 11.251 -2.700 0.301 1.00 0.29 H new ATOM 0 HA ALA A 19 10.877 -5.109 -1.142 1.00 0.28 H new ATOM 0 HB1 ALA A 19 9.447 -5.707 0.784 1.00 0.31 H new ATOM 0 HB2 ALA A 19 11.002 -5.012 1.302 1.00 0.31 H new ATOM 0 HB3 ALA A 19 9.523 -4.023 1.353 1.00 0.31 H new ATOM 284 N LEU A 20 8.453 -2.903 -1.238 1.00 0.27 N ATOM 285 CA LEU A 20 7.183 -2.573 -1.874 1.00 0.32 C ATOM 286 C LEU A 20 7.314 -2.607 -3.393 1.00 0.33 C ATOM 287 O LEU A 20 6.447 -3.138 -4.092 1.00 0.36 O ATOM 288 CB LEU A 20 6.705 -1.188 -1.420 1.00 0.38 C ATOM 289 CG LEU A 20 5.381 -0.721 -2.029 1.00 0.58 C ATOM 290 CD1 LEU A 20 4.241 -1.642 -1.613 1.00 1.03 C ATOM 291 CD2 LEU A 20 5.092 0.713 -1.613 1.00 0.95 C ATOM 0 H LEU A 20 8.869 -2.137 -0.708 1.00 0.27 H new ATOM 0 HA LEU A 20 6.447 -3.319 -1.573 1.00 0.32 H new ATOM 0 HB2 LEU A 20 6.605 -1.194 -0.335 1.00 0.38 H new ATOM 0 HB3 LEU A 20 7.476 -0.457 -1.665 1.00 0.38 H new ATOM 0 HG LEU A 20 5.465 -0.759 -3.115 1.00 0.58 H new ATOM 0 HD11 LEU A 20 3.309 -1.291 -2.057 1.00 1.03 H new ATOM 0 HD12 LEU A 20 4.448 -2.655 -1.957 1.00 1.03 H new ATOM 0 HD13 LEU A 20 4.149 -1.639 -0.527 1.00 1.03 H new ATOM 0 HD21 LEU A 20 4.148 1.036 -2.052 1.00 0.95 H new ATOM 0 HD22 LEU A 20 5.026 0.770 -0.527 1.00 0.95 H new ATOM 0 HD23 LEU A 20 5.895 1.362 -1.962 1.00 0.95 H new ATOM 303 N ALA A 21 8.423 -2.064 -3.886 1.00 0.33 N ATOM 304 CA ALA A 21 8.654 -1.935 -5.321 1.00 0.39 C ATOM 305 C ALA A 21 8.720 -3.306 -5.979 1.00 0.38 C ATOM 306 O ALA A 21 8.103 -3.549 -7.018 1.00 0.44 O ATOM 307 CB ALA A 21 9.934 -1.157 -5.585 1.00 0.44 C ATOM 0 H ALA A 21 9.182 -1.704 -3.307 1.00 0.33 H new ATOM 0 HA ALA A 21 7.819 -1.386 -5.755 1.00 0.39 H new ATOM 0 HB1 ALA A 21 10.092 -1.070 -6.660 1.00 0.44 H new ATOM 0 HB2 ALA A 21 9.851 -0.162 -5.148 1.00 0.44 H new ATOM 0 HB3 ALA A 21 10.778 -1.681 -5.136 1.00 0.44 H new ATOM 313 N LYS A 22 9.474 -4.199 -5.351 1.00 0.36 N ATOM 314 CA LYS A 22 9.677 -5.550 -5.861 1.00 0.42 C ATOM 315 C LYS A 22 8.367 -6.335 -5.892 1.00 0.37 C ATOM 316 O LYS A 22 8.142 -7.149 -6.786 1.00 0.47 O ATOM 317 CB LYS A 22 10.685 -6.296 -4.986 1.00 0.53 C ATOM 318 CG LYS A 22 11.959 -5.514 -4.710 1.00 1.22 C ATOM 319 CD LYS A 22 12.864 -6.250 -3.735 1.00 1.84 C ATOM 320 CE LYS A 22 13.523 -7.458 -4.379 1.00 2.65 C ATOM 321 NZ LYS A 22 14.539 -7.055 -5.384 1.00 3.41 N ATOM 0 H LYS A 22 9.961 -4.008 -4.476 1.00 0.36 H new ATOM 0 HA LYS A 22 10.058 -5.465 -6.879 1.00 0.42 H new ATOM 0 HB2 LYS A 22 10.212 -6.547 -4.037 1.00 0.53 H new ATOM 0 HB3 LYS A 22 10.946 -7.237 -5.471 1.00 0.53 H new ATOM 0 HG2 LYS A 22 12.492 -5.343 -5.645 1.00 1.22 H new ATOM 0 HG3 LYS A 22 11.705 -4.535 -4.304 1.00 1.22 H new ATOM 0 HD2 LYS A 22 13.632 -5.570 -3.368 1.00 1.84 H new ATOM 0 HD3 LYS A 22 12.283 -6.571 -2.871 1.00 1.84 H new ATOM 0 HE2 LYS A 22 13.994 -8.070 -3.610 1.00 2.65 H new ATOM 0 HE3 LYS A 22 12.763 -8.076 -4.857 1.00 2.65 H new ATOM 0 HZ1 LYS A 22 15.140 -7.871 -5.616 1.00 3.41 H new ATOM 0 HZ2 LYS A 22 14.062 -6.720 -6.245 1.00 3.41 H new ATOM 0 HZ3 LYS A 22 15.128 -6.291 -4.995 1.00 3.41 H new ATOM 335 N GLN A 23 7.506 -6.080 -4.917 1.00 0.33 N ATOM 336 CA GLN A 23 6.292 -6.867 -4.749 1.00 0.39 C ATOM 337 C GLN A 23 5.127 -6.344 -5.588 1.00 0.40 C ATOM 338 O GLN A 23 4.209 -7.096 -5.903 1.00 0.49 O ATOM 339 CB GLN A 23 5.897 -6.911 -3.270 1.00 0.52 C ATOM 340 CG GLN A 23 6.858 -7.714 -2.407 1.00 0.76 C ATOM 341 CD GLN A 23 6.529 -7.642 -0.924 1.00 0.78 C ATOM 342 OE1 GLN A 23 5.770 -8.453 -0.399 1.00 1.52 O ATOM 343 NE2 GLN A 23 7.104 -6.665 -0.242 1.00 1.29 N ATOM 0 H GLN A 23 7.625 -5.335 -4.231 1.00 0.33 H new ATOM 0 HA GLN A 23 6.512 -7.874 -5.104 1.00 0.39 H new ATOM 0 HB2 GLN A 23 5.842 -5.892 -2.887 1.00 0.52 H new ATOM 0 HB3 GLN A 23 4.898 -7.339 -3.182 1.00 0.52 H new ATOM 0 HG2 GLN A 23 6.841 -8.756 -2.727 1.00 0.76 H new ATOM 0 HG3 GLN A 23 7.872 -7.348 -2.566 1.00 0.76 H new ATOM 0 HE21 GLN A 23 7.728 -6.012 -0.715 1.00 1.29 H new ATOM 0 HE22 GLN A 23 6.923 -6.565 0.757 1.00 1.29 H new ATOM 352 N THR A 24 5.144 -5.068 -5.954 1.00 0.38 N ATOM 353 CA THR A 24 4.033 -4.509 -6.719 1.00 0.47 C ATOM 354 C THR A 24 4.449 -4.108 -8.132 1.00 0.48 C ATOM 355 O THR A 24 3.663 -3.510 -8.867 1.00 0.76 O ATOM 356 CB THR A 24 3.422 -3.286 -6.010 1.00 0.54 C ATOM 357 OG1 THR A 24 4.452 -2.346 -5.686 1.00 0.62 O ATOM 358 CG2 THR A 24 2.692 -3.703 -4.742 1.00 0.62 C ATOM 0 H THR A 24 5.896 -4.412 -5.740 1.00 0.38 H new ATOM 0 HA THR A 24 3.286 -5.300 -6.788 1.00 0.47 H new ATOM 0 HB THR A 24 2.704 -2.822 -6.686 1.00 0.54 H new ATOM 0 HG1 THR A 24 5.001 -2.701 -4.956 1.00 0.62 H new ATOM 0 HG21 THR A 24 2.269 -2.822 -4.259 1.00 0.62 H new ATOM 0 HG22 THR A 24 1.891 -4.398 -4.995 1.00 0.62 H new ATOM 0 HG23 THR A 24 3.392 -4.189 -4.062 1.00 0.62 H new ATOM 366 N ASP A 25 5.689 -4.446 -8.499 1.00 0.41 N ATOM 367 CA ASP A 25 6.227 -4.160 -9.837 1.00 0.49 C ATOM 368 C ASP A 25 6.174 -2.669 -10.155 1.00 0.49 C ATOM 369 O ASP A 25 5.945 -2.278 -11.299 1.00 0.72 O ATOM 370 CB ASP A 25 5.466 -4.937 -10.920 1.00 0.68 C ATOM 371 CG ASP A 25 5.563 -6.436 -10.749 1.00 1.29 C ATOM 372 OD1 ASP A 25 6.681 -6.977 -10.839 1.00 1.57 O ATOM 373 OD2 ASP A 25 4.518 -7.084 -10.544 1.00 2.11 O ATOM 0 H ASP A 25 6.347 -4.923 -7.882 1.00 0.41 H new ATOM 0 HA ASP A 25 7.269 -4.481 -9.832 1.00 0.49 H new ATOM 0 HB2 ASP A 25 4.417 -4.642 -10.902 1.00 0.68 H new ATOM 0 HB3 ASP A 25 5.858 -4.662 -11.899 1.00 0.68 H new ATOM 378 N THR A 26 6.394 -1.842 -9.148 1.00 0.34 N ATOM 379 CA THR A 26 6.282 -0.403 -9.310 1.00 0.40 C ATOM 380 C THR A 26 7.650 0.264 -9.404 1.00 0.38 C ATOM 381 O THR A 26 8.668 -0.311 -9.005 1.00 0.40 O ATOM 382 CB THR A 26 5.492 0.212 -8.138 1.00 0.46 C ATOM 383 OG1 THR A 26 5.931 -0.365 -6.901 1.00 0.76 O ATOM 384 CG2 THR A 26 3.999 -0.017 -8.313 1.00 0.72 C ATOM 0 H THR A 26 6.652 -2.143 -8.208 1.00 0.34 H new ATOM 0 HA THR A 26 5.750 -0.225 -10.244 1.00 0.40 H new ATOM 0 HB THR A 26 5.676 1.286 -8.124 1.00 0.46 H new ATOM 0 HG1 THR A 26 5.274 -1.025 -6.596 1.00 0.76 H new ATOM 0 HG21 THR A 26 3.462 0.426 -7.474 1.00 0.72 H new ATOM 0 HG22 THR A 26 3.666 0.446 -9.242 1.00 0.72 H new ATOM 0 HG23 THR A 26 3.797 -1.087 -8.349 1.00 0.72 H new ATOM 392 N GLN A 27 7.670 1.467 -9.958 1.00 0.41 N ATOM 393 CA GLN A 27 8.873 2.275 -9.991 1.00 0.44 C ATOM 394 C GLN A 27 8.771 3.367 -8.939 1.00 0.46 C ATOM 395 O GLN A 27 7.871 4.205 -8.989 1.00 0.47 O ATOM 396 CB GLN A 27 9.081 2.887 -11.379 1.00 0.50 C ATOM 397 CG GLN A 27 10.265 3.835 -11.448 1.00 1.05 C ATOM 398 CD GLN A 27 10.564 4.312 -12.853 1.00 1.67 C ATOM 399 OE1 GLN A 27 9.934 5.401 -13.258 1.00 2.39 O flip ATOM 400 NE2 GLN A 27 11.349 3.697 -13.574 1.00 2.31 N flip ATOM 0 H GLN A 27 6.858 1.905 -10.393 1.00 0.41 H new ATOM 0 HA GLN A 27 9.733 1.641 -9.775 1.00 0.44 H new ATOM 0 HB2 GLN A 27 9.224 2.086 -12.104 1.00 0.50 H new ATOM 0 HB3 GLN A 27 8.178 3.423 -11.671 1.00 0.50 H new ATOM 0 HG2 GLN A 27 10.069 4.698 -10.812 1.00 1.05 H new ATOM 0 HG3 GLN A 27 11.146 3.336 -11.045 1.00 1.05 H new ATOM 0 HE21 GLN A 27 11.815 2.860 -13.223 1.00 2.31 H new ATOM 0 HE22 GLN A 27 11.534 4.024 -14.522 1.00 2.31 H new ATOM 409 N LEU A 28 9.687 3.363 -7.989 1.00 0.51 N ATOM 410 CA LEU A 28 9.600 4.281 -6.870 1.00 0.55 C ATOM 411 C LEU A 28 10.646 5.379 -6.965 1.00 0.58 C ATOM 412 O LEU A 28 11.847 5.116 -7.029 1.00 0.71 O ATOM 413 CB LEU A 28 9.742 3.536 -5.544 1.00 0.69 C ATOM 414 CG LEU A 28 8.636 2.524 -5.240 1.00 0.78 C ATOM 415 CD1 LEU A 28 8.829 1.935 -3.858 1.00 1.51 C ATOM 416 CD2 LEU A 28 7.267 3.173 -5.354 1.00 1.30 C ATOM 0 H LEU A 28 10.494 2.739 -7.969 1.00 0.51 H new ATOM 0 HA LEU A 28 8.615 4.747 -6.910 1.00 0.55 H new ATOM 0 HB2 LEU A 28 10.699 3.015 -5.540 1.00 0.69 H new ATOM 0 HB3 LEU A 28 9.774 4.268 -4.737 1.00 0.69 H new ATOM 0 HG LEU A 28 8.694 1.720 -5.974 1.00 0.78 H new ATOM 0 HD11 LEU A 28 8.035 1.216 -3.655 1.00 1.51 H new ATOM 0 HD12 LEU A 28 9.795 1.432 -3.808 1.00 1.51 H new ATOM 0 HD13 LEU A 28 8.796 2.732 -3.115 1.00 1.51 H new ATOM 0 HD21 LEU A 28 6.495 2.435 -5.134 1.00 1.30 H new ATOM 0 HD22 LEU A 28 7.195 3.997 -4.644 1.00 1.30 H new ATOM 0 HD23 LEU A 28 7.128 3.553 -6.366 1.00 1.30 H new ATOM 428 N LEU A 29 10.171 6.609 -6.975 1.00 0.53 N ATOM 429 CA LEU A 29 11.033 7.770 -6.952 1.00 0.60 C ATOM 430 C LEU A 29 10.864 8.439 -5.596 1.00 0.63 C ATOM 431 O LEU A 29 9.953 9.242 -5.394 1.00 0.66 O ATOM 432 CB LEU A 29 10.662 8.733 -8.090 1.00 0.65 C ATOM 433 CG LEU A 29 11.766 9.695 -8.554 1.00 1.17 C ATOM 434 CD1 LEU A 29 12.115 10.710 -7.476 1.00 1.90 C ATOM 435 CD2 LEU A 29 13.007 8.920 -8.968 1.00 2.03 C ATOM 0 H LEU A 29 9.175 6.830 -6.999 1.00 0.53 H new ATOM 0 HA LEU A 29 12.073 7.481 -7.100 1.00 0.60 H new ATOM 0 HB2 LEU A 29 10.341 8.142 -8.947 1.00 0.65 H new ATOM 0 HB3 LEU A 29 9.804 9.325 -7.771 1.00 0.65 H new ATOM 0 HG LEU A 29 11.384 10.242 -9.416 1.00 1.17 H new ATOM 0 HD11 LEU A 29 12.899 11.373 -7.841 1.00 1.90 H new ATOM 0 HD12 LEU A 29 11.230 11.296 -7.228 1.00 1.90 H new ATOM 0 HD13 LEU A 29 12.466 10.189 -6.585 1.00 1.90 H new ATOM 0 HD21 LEU A 29 13.779 9.617 -9.294 1.00 2.03 H new ATOM 0 HD22 LEU A 29 13.374 8.342 -8.120 1.00 2.03 H new ATOM 0 HD23 LEU A 29 12.758 8.245 -9.787 1.00 2.03 H new ATOM 447 N TYR A 30 11.727 8.091 -4.665 1.00 0.65 N ATOM 448 CA TYR A 30 11.594 8.572 -3.305 1.00 0.72 C ATOM 449 C TYR A 30 12.794 9.413 -2.919 1.00 0.77 C ATOM 450 O TYR A 30 13.834 9.366 -3.576 1.00 0.82 O ATOM 451 CB TYR A 30 11.404 7.408 -2.322 1.00 0.72 C ATOM 452 CG TYR A 30 12.472 6.336 -2.381 1.00 0.69 C ATOM 453 CD1 TYR A 30 12.368 5.278 -3.276 1.00 0.65 C ATOM 454 CD2 TYR A 30 13.574 6.368 -1.529 1.00 0.80 C ATOM 455 CE1 TYR A 30 13.326 4.285 -3.324 1.00 0.71 C ATOM 456 CE2 TYR A 30 14.539 5.378 -1.574 1.00 0.88 C ATOM 457 CZ TYR A 30 14.409 4.339 -2.473 1.00 0.83 C ATOM 458 OH TYR A 30 15.364 3.348 -2.522 1.00 0.96 O ATOM 0 H TYR A 30 12.527 7.478 -4.824 1.00 0.65 H new ATOM 0 HA TYR A 30 10.704 9.199 -3.254 1.00 0.72 H new ATOM 0 HB2 TYR A 30 11.370 7.810 -1.309 1.00 0.72 H new ATOM 0 HB3 TYR A 30 10.436 6.945 -2.514 1.00 0.72 H new ATOM 0 HD1 TYR A 30 11.522 5.232 -3.946 1.00 0.65 H new ATOM 0 HD2 TYR A 30 13.676 7.178 -0.822 1.00 0.80 H new ATOM 0 HE1 TYR A 30 13.227 3.470 -4.025 1.00 0.71 H new ATOM 0 HE2 TYR A 30 15.389 5.418 -0.909 1.00 0.88 H new ATOM 0 HH TYR A 30 16.062 3.533 -1.859 1.00 0.96 H new ATOM 468 N SER A 31 12.631 10.183 -1.861 1.00 0.85 N ATOM 469 CA SER A 31 13.679 11.067 -1.392 1.00 0.97 C ATOM 470 C SER A 31 14.315 10.513 -0.114 1.00 0.88 C ATOM 471 O SER A 31 13.808 10.732 0.985 1.00 0.85 O ATOM 472 CB SER A 31 13.095 12.458 -1.146 1.00 1.20 C ATOM 473 OG SER A 31 12.445 12.948 -2.307 1.00 1.78 O ATOM 0 H SER A 31 11.776 10.214 -1.306 1.00 0.85 H new ATOM 0 HA SER A 31 14.458 11.137 -2.151 1.00 0.97 H new ATOM 0 HB2 SER A 31 12.387 12.418 -0.318 1.00 1.20 H new ATOM 0 HB3 SER A 31 13.890 13.144 -0.853 1.00 1.20 H new ATOM 0 HG SER A 31 12.078 13.838 -2.125 1.00 1.78 H new ATOM 479 N PRO A 32 15.434 9.780 -0.242 1.00 0.96 N ATOM 480 CA PRO A 32 16.108 9.154 0.901 1.00 0.99 C ATOM 481 C PRO A 32 16.704 10.184 1.856 1.00 1.01 C ATOM 482 O PRO A 32 16.678 10.011 3.075 1.00 1.05 O ATOM 483 CB PRO A 32 17.223 8.313 0.263 1.00 1.23 C ATOM 484 CG PRO A 32 16.887 8.242 -1.189 1.00 1.37 C ATOM 485 CD PRO A 32 16.133 9.500 -1.502 1.00 1.12 C ATOM 0 HA PRO A 32 15.413 8.568 1.502 1.00 0.99 H new ATOM 0 HB2 PRO A 32 18.199 8.773 0.418 1.00 1.23 H new ATOM 0 HB3 PRO A 32 17.266 7.318 0.705 1.00 1.23 H new ATOM 0 HG2 PRO A 32 17.790 8.168 -1.795 1.00 1.37 H new ATOM 0 HG3 PRO A 32 16.283 7.361 -1.407 1.00 1.37 H new ATOM 0 HD2 PRO A 32 16.802 10.313 -1.783 1.00 1.12 H new ATOM 0 HD3 PRO A 32 15.437 9.360 -2.329 1.00 1.12 H new ATOM 493 N GLU A 33 17.227 11.262 1.296 1.00 1.09 N ATOM 494 CA GLU A 33 17.833 12.316 2.095 1.00 1.26 C ATOM 495 C GLU A 33 16.747 13.111 2.813 1.00 1.23 C ATOM 496 O GLU A 33 16.953 13.621 3.913 1.00 1.39 O ATOM 497 CB GLU A 33 18.674 13.241 1.206 1.00 1.48 C ATOM 498 CG GLU A 33 19.556 12.503 0.200 1.00 1.99 C ATOM 499 CD GLU A 33 20.577 11.585 0.849 1.00 2.43 C ATOM 500 OE1 GLU A 33 20.176 10.648 1.567 1.00 2.96 O ATOM 501 OE2 GLU A 33 21.788 11.773 0.617 1.00 2.83 O ATOM 0 H GLU A 33 17.245 11.431 0.290 1.00 1.09 H new ATOM 0 HA GLU A 33 18.489 11.864 2.839 1.00 1.26 H new ATOM 0 HB2 GLU A 33 18.007 13.913 0.665 1.00 1.48 H new ATOM 0 HB3 GLU A 33 19.306 13.862 1.841 1.00 1.48 H new ATOM 0 HG2 GLU A 33 18.922 11.916 -0.465 1.00 1.99 H new ATOM 0 HG3 GLU A 33 20.077 13.233 -0.419 1.00 1.99 H new ATOM 508 N ASP A 34 15.579 13.180 2.183 1.00 1.12 N ATOM 509 CA ASP A 34 14.457 13.961 2.701 1.00 1.23 C ATOM 510 C ASP A 34 13.707 13.208 3.800 1.00 1.17 C ATOM 511 O ASP A 34 12.986 13.813 4.591 1.00 1.38 O ATOM 512 CB ASP A 34 13.499 14.331 1.562 1.00 1.33 C ATOM 513 CG ASP A 34 12.323 15.187 2.008 1.00 1.71 C ATOM 514 OD1 ASP A 34 12.548 16.176 2.741 1.00 2.14 O ATOM 515 OD2 ASP A 34 11.168 14.852 1.662 1.00 2.22 O ATOM 0 H ASP A 34 15.382 12.700 1.305 1.00 1.12 H new ATOM 0 HA ASP A 34 14.861 14.873 3.140 1.00 1.23 H new ATOM 0 HB2 ASP A 34 14.054 14.865 0.791 1.00 1.33 H new ATOM 0 HB3 ASP A 34 13.120 13.416 1.106 1.00 1.33 H new ATOM 520 N ILE A 35 13.892 11.894 3.884 1.00 0.97 N ATOM 521 CA ILE A 35 13.242 11.131 4.941 1.00 0.97 C ATOM 522 C ILE A 35 14.146 11.057 6.165 1.00 1.02 C ATOM 523 O ILE A 35 13.686 10.827 7.282 1.00 1.09 O ATOM 524 CB ILE A 35 12.841 9.699 4.499 1.00 0.88 C ATOM 525 CG1 ILE A 35 14.061 8.899 4.034 1.00 0.78 C ATOM 526 CG2 ILE A 35 11.790 9.755 3.396 1.00 0.95 C ATOM 527 CD1 ILE A 35 13.761 7.446 3.741 1.00 0.82 C ATOM 0 H ILE A 35 14.473 11.347 3.249 1.00 0.97 H new ATOM 0 HA ILE A 35 12.320 11.659 5.185 1.00 0.97 H new ATOM 0 HB ILE A 35 12.415 9.190 5.363 1.00 0.88 H new ATOM 0 HG12 ILE A 35 14.469 9.364 3.137 1.00 0.78 H new ATOM 0 HG13 ILE A 35 14.834 8.954 4.801 1.00 0.78 H new ATOM 0 HG21 ILE A 35 11.521 8.742 3.098 1.00 0.95 H new ATOM 0 HG22 ILE A 35 10.904 10.273 3.764 1.00 0.95 H new ATOM 0 HG23 ILE A 35 12.193 10.291 2.536 1.00 0.95 H new ATOM 0 HD11 ILE A 35 14.673 6.944 3.417 1.00 0.82 H new ATOM 0 HD12 ILE A 35 13.382 6.964 4.642 1.00 0.82 H new ATOM 0 HD13 ILE A 35 13.012 7.381 2.952 1.00 0.82 H new ATOM 539 N GLY A 36 15.439 11.287 5.933 1.00 1.08 N ATOM 540 CA GLY A 36 16.395 11.478 7.014 1.00 1.25 C ATOM 541 C GLY A 36 16.492 10.304 7.967 1.00 1.17 C ATOM 542 O GLY A 36 16.740 10.494 9.157 1.00 1.40 O ATOM 0 H GLY A 36 15.846 11.345 4.999 1.00 1.08 H new ATOM 0 HA2 GLY A 36 17.379 11.667 6.585 1.00 1.25 H new ATOM 0 HA3 GLY A 36 16.117 12.368 7.578 1.00 1.25 H new ATOM 546 N GLY A 37 16.302 9.100 7.450 1.00 0.97 N ATOM 547 CA GLY A 37 16.399 7.913 8.276 1.00 0.96 C ATOM 548 C GLY A 37 15.145 7.669 9.090 1.00 0.88 C ATOM 549 O GLY A 37 15.037 8.106 10.237 1.00 1.05 O ATOM 0 H GLY A 37 16.082 8.922 6.470 1.00 0.97 H new ATOM 0 HA2 GLY A 37 16.591 7.048 7.642 1.00 0.96 H new ATOM 0 HA3 GLY A 37 17.251 8.011 8.948 1.00 0.96 H new ATOM 553 N LEU A 38 14.193 6.974 8.495 1.00 0.77 N ATOM 554 CA LEU A 38 12.945 6.649 9.168 1.00 0.83 C ATOM 555 C LEU A 38 12.777 5.144 9.260 1.00 0.66 C ATOM 556 O LEU A 38 13.406 4.404 8.511 1.00 0.67 O ATOM 557 CB LEU A 38 11.753 7.244 8.411 1.00 1.06 C ATOM 558 CG LEU A 38 11.688 8.771 8.373 1.00 1.05 C ATOM 559 CD1 LEU A 38 10.520 9.232 7.513 1.00 1.72 C ATOM 560 CD2 LEU A 38 11.562 9.331 9.781 1.00 1.20 C ATOM 0 H LEU A 38 14.260 6.621 7.540 1.00 0.77 H new ATOM 0 HA LEU A 38 12.979 7.075 10.171 1.00 0.83 H new ATOM 0 HB2 LEU A 38 11.776 6.874 7.386 1.00 1.06 H new ATOM 0 HB3 LEU A 38 10.835 6.871 8.865 1.00 1.06 H new ATOM 0 HG LEU A 38 12.612 9.146 7.932 1.00 1.05 H new ATOM 0 HD11 LEU A 38 10.488 10.321 7.497 1.00 1.72 H new ATOM 0 HD12 LEU A 38 10.646 8.857 6.497 1.00 1.72 H new ATOM 0 HD13 LEU A 38 9.588 8.848 7.929 1.00 1.72 H new ATOM 0 HD21 LEU A 38 11.517 10.419 9.737 1.00 1.20 H new ATOM 0 HD22 LEU A 38 10.653 8.949 10.245 1.00 1.20 H new ATOM 0 HD23 LEU A 38 12.426 9.027 10.372 1.00 1.20 H new ATOM 572 N ARG A 39 11.948 4.694 10.188 1.00 0.68 N ATOM 573 CA ARG A 39 11.549 3.295 10.235 1.00 0.59 C ATOM 574 C ARG A 39 10.061 3.184 9.973 1.00 0.52 C ATOM 575 O ARG A 39 9.269 4.005 10.443 1.00 0.62 O ATOM 576 CB ARG A 39 11.894 2.625 11.567 1.00 0.66 C ATOM 577 CG ARG A 39 11.434 3.386 12.794 1.00 0.76 C ATOM 578 CD ARG A 39 11.575 2.538 14.050 1.00 1.12 C ATOM 579 NE ARG A 39 12.432 1.369 13.844 1.00 2.00 N ATOM 580 CZ ARG A 39 12.188 0.165 14.366 1.00 2.70 C ATOM 581 NH1 ARG A 39 11.133 -0.025 15.151 1.00 2.71 N ATOM 582 NH2 ARG A 39 13.003 -0.847 14.110 1.00 3.77 N ATOM 0 H ARG A 39 11.538 5.276 10.919 1.00 0.68 H new ATOM 0 HA ARG A 39 12.110 2.771 9.461 1.00 0.59 H new ATOM 0 HB2 ARG A 39 11.449 1.630 11.584 1.00 0.66 H new ATOM 0 HB3 ARG A 39 12.974 2.491 11.622 1.00 0.66 H new ATOM 0 HG2 ARG A 39 12.020 4.299 12.900 1.00 0.76 H new ATOM 0 HG3 ARG A 39 10.394 3.687 12.670 1.00 0.76 H new ATOM 0 HD2 ARG A 39 11.987 3.149 14.853 1.00 1.12 H new ATOM 0 HD3 ARG A 39 10.588 2.208 14.375 1.00 1.12 H new ATOM 0 HE ARG A 39 13.266 1.481 13.267 1.00 2.00 H new ATOM 0 HH11 ARG A 39 10.505 0.751 15.358 1.00 2.71 H new ATOM 0 HH12 ARG A 39 10.952 -0.947 15.547 1.00 2.71 H new ATOM 0 HH21 ARG A 39 13.818 -0.707 13.513 1.00 3.77 H new ATOM 0 HH22 ARG A 39 12.815 -1.767 14.510 1.00 3.77 H new ATOM 596 N SER A 40 9.693 2.178 9.213 1.00 0.45 N ATOM 597 CA SER A 40 8.318 1.989 8.808 1.00 0.50 C ATOM 598 C SER A 40 7.575 1.076 9.776 1.00 0.49 C ATOM 599 O SER A 40 8.183 0.321 10.537 1.00 0.48 O ATOM 600 CB SER A 40 8.295 1.403 7.399 1.00 0.56 C ATOM 601 OG SER A 40 9.272 0.381 7.267 1.00 0.50 O ATOM 0 H SER A 40 10.336 1.470 8.859 1.00 0.45 H new ATOM 0 HA SER A 40 7.810 2.954 8.817 1.00 0.50 H new ATOM 0 HB2 SER A 40 7.306 0.998 7.184 1.00 0.56 H new ATOM 0 HB3 SER A 40 8.483 2.190 6.669 1.00 0.56 H new ATOM 0 HG SER A 40 8.840 -0.496 7.338 1.00 0.50 H new ATOM 607 N SER A 41 6.257 1.166 9.752 1.00 0.59 N ATOM 608 CA SER A 41 5.421 0.230 10.470 1.00 0.68 C ATOM 609 C SER A 41 5.149 -0.948 9.557 1.00 0.65 C ATOM 610 O SER A 41 4.728 -0.762 8.414 1.00 0.66 O ATOM 611 CB SER A 41 4.106 0.894 10.890 1.00 0.85 C ATOM 612 OG SER A 41 3.306 0.014 11.665 1.00 1.54 O ATOM 0 H SER A 41 5.744 1.883 9.239 1.00 0.59 H new ATOM 0 HA SER A 41 5.926 -0.103 11.377 1.00 0.68 H new ATOM 0 HB2 SER A 41 4.319 1.796 11.464 1.00 0.85 H new ATOM 0 HB3 SER A 41 3.554 1.204 10.003 1.00 0.85 H new ATOM 0 HG SER A 41 2.475 0.466 11.919 1.00 1.54 H new ATOM 618 N ALA A 42 5.426 -2.149 10.053 1.00 0.69 N ATOM 619 CA ALA A 42 5.309 -3.359 9.254 1.00 0.72 C ATOM 620 C ALA A 42 3.930 -3.467 8.616 1.00 0.63 C ATOM 621 O ALA A 42 2.923 -3.667 9.304 1.00 0.66 O ATOM 622 CB ALA A 42 5.596 -4.588 10.102 1.00 0.84 C ATOM 0 H ALA A 42 5.735 -2.309 11.012 1.00 0.69 H new ATOM 0 HA ALA A 42 6.048 -3.304 8.455 1.00 0.72 H new ATOM 0 HB1 ALA A 42 5.504 -5.484 9.488 1.00 0.84 H new ATOM 0 HB2 ALA A 42 6.608 -4.525 10.503 1.00 0.84 H new ATOM 0 HB3 ALA A 42 4.882 -4.637 10.925 1.00 0.84 H new ATOM 628 N LEU A 43 3.895 -3.319 7.300 1.00 0.59 N ATOM 629 CA LEU A 43 2.660 -3.403 6.543 1.00 0.54 C ATOM 630 C LEU A 43 2.691 -4.680 5.716 1.00 0.45 C ATOM 631 O LEU A 43 3.116 -4.690 4.564 1.00 0.51 O ATOM 632 CB LEU A 43 2.496 -2.153 5.655 1.00 0.65 C ATOM 633 CG LEU A 43 1.073 -1.847 5.155 1.00 0.83 C ATOM 634 CD1 LEU A 43 0.636 -2.828 4.077 1.00 1.42 C ATOM 635 CD2 LEU A 43 0.091 -1.861 6.316 1.00 1.42 C ATOM 0 H LEU A 43 4.721 -3.138 6.730 1.00 0.59 H new ATOM 0 HA LEU A 43 1.801 -3.436 7.214 1.00 0.54 H new ATOM 0 HB2 LEU A 43 2.854 -1.288 6.214 1.00 0.65 H new ATOM 0 HB3 LEU A 43 3.146 -2.264 4.787 1.00 0.65 H new ATOM 0 HG LEU A 43 1.083 -0.851 4.711 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -0.373 -2.581 3.748 1.00 1.42 H new ATOM 0 HD12 LEU A 43 1.319 -2.766 3.230 1.00 1.42 H new ATOM 0 HD13 LEU A 43 0.649 -3.841 4.480 1.00 1.42 H new ATOM 0 HD21 LEU A 43 -0.911 -1.643 5.947 1.00 1.42 H new ATOM 0 HD22 LEU A 43 0.099 -2.844 6.787 1.00 1.42 H new ATOM 0 HD23 LEU A 43 0.381 -1.106 7.047 1.00 1.42 H new ATOM 647 N LYS A 44 2.270 -5.764 6.332 1.00 0.43 N ATOM 648 CA LYS A 44 2.329 -7.073 5.718 1.00 0.43 C ATOM 649 C LYS A 44 0.944 -7.708 5.685 1.00 0.41 C ATOM 650 O LYS A 44 0.367 -8.036 6.720 1.00 0.50 O ATOM 651 CB LYS A 44 3.342 -7.945 6.470 1.00 0.61 C ATOM 652 CG LYS A 44 3.235 -7.839 7.988 1.00 0.88 C ATOM 653 CD LYS A 44 4.430 -8.462 8.702 1.00 1.15 C ATOM 654 CE LYS A 44 4.248 -9.949 8.979 1.00 1.77 C ATOM 655 NZ LYS A 44 4.163 -10.760 7.738 1.00 2.43 N ATOM 0 H LYS A 44 1.877 -5.762 7.273 1.00 0.43 H new ATOM 0 HA LYS A 44 2.663 -6.980 4.685 1.00 0.43 H new ATOM 0 HB2 LYS A 44 3.201 -8.985 6.176 1.00 0.61 H new ATOM 0 HB3 LYS A 44 4.349 -7.661 6.165 1.00 0.61 H new ATOM 0 HG2 LYS A 44 3.153 -6.790 8.271 1.00 0.88 H new ATOM 0 HG3 LYS A 44 2.321 -8.331 8.320 1.00 0.88 H new ATOM 0 HD2 LYS A 44 5.324 -8.318 8.096 1.00 1.15 H new ATOM 0 HD3 LYS A 44 4.596 -7.940 9.644 1.00 1.15 H new ATOM 0 HE2 LYS A 44 5.081 -10.306 9.584 1.00 1.77 H new ATOM 0 HE3 LYS A 44 3.342 -10.096 9.566 1.00 1.77 H new ATOM 0 HZ1 LYS A 44 4.556 -11.707 7.914 1.00 2.43 H new ATOM 0 HZ2 LYS A 44 3.168 -10.846 7.447 1.00 2.43 H new ATOM 0 HZ3 LYS A 44 4.705 -10.296 6.982 1.00 2.43 H new ATOM 669 N GLY A 45 0.403 -7.830 4.488 1.00 0.37 N ATOM 670 CA GLY A 45 -0.921 -8.375 4.320 1.00 0.37 C ATOM 671 C GLY A 45 -1.392 -8.252 2.888 1.00 0.33 C ATOM 672 O GLY A 45 -0.594 -7.999 1.988 1.00 0.34 O ATOM 0 H GLY A 45 0.864 -7.558 3.620 1.00 0.37 H new ATOM 0 HA2 GLY A 45 -0.924 -9.424 4.617 1.00 0.37 H new ATOM 0 HA3 GLY A 45 -1.616 -7.855 4.979 1.00 0.37 H new ATOM 676 N ARG A 46 -2.688 -8.402 2.682 1.00 0.35 N ATOM 677 CA ARG A 46 -3.272 -8.316 1.355 1.00 0.36 C ATOM 678 C ARG A 46 -3.939 -6.961 1.177 1.00 0.34 C ATOM 679 O ARG A 46 -4.939 -6.665 1.830 1.00 0.48 O ATOM 680 CB ARG A 46 -4.273 -9.450 1.158 1.00 0.49 C ATOM 681 CG ARG A 46 -3.609 -10.817 1.132 1.00 0.97 C ATOM 682 CD ARG A 46 -4.612 -11.942 1.305 1.00 1.13 C ATOM 683 NE ARG A 46 -5.530 -12.047 0.178 1.00 1.77 N ATOM 684 CZ ARG A 46 -6.571 -12.874 0.150 1.00 2.26 C ATOM 685 NH1 ARG A 46 -6.818 -13.674 1.182 1.00 2.15 N ATOM 686 NH2 ARG A 46 -7.357 -12.912 -0.915 1.00 3.27 N ATOM 0 H ARG A 46 -3.362 -8.586 3.425 1.00 0.35 H new ATOM 0 HA ARG A 46 -2.490 -8.416 0.602 1.00 0.36 H new ATOM 0 HB2 ARG A 46 -5.010 -9.423 1.961 1.00 0.49 H new ATOM 0 HB3 ARG A 46 -4.813 -9.295 0.224 1.00 0.49 H new ATOM 0 HG2 ARG A 46 -3.081 -10.945 0.187 1.00 0.97 H new ATOM 0 HG3 ARG A 46 -2.863 -10.872 1.925 1.00 0.97 H new ATOM 0 HD2 ARG A 46 -4.079 -12.885 1.425 1.00 1.13 H new ATOM 0 HD3 ARG A 46 -5.182 -11.780 2.220 1.00 1.13 H new ATOM 0 HE ARG A 46 -5.365 -11.453 -0.635 1.00 1.77 H new ATOM 0 HH11 ARG A 46 -6.208 -13.655 1.999 1.00 2.15 H new ATOM 0 HH12 ARG A 46 -7.617 -14.307 1.157 1.00 2.15 H new ATOM 0 HH21 ARG A 46 -7.164 -12.307 -1.713 1.00 3.27 H new ATOM 0 HH22 ARG A 46 -8.156 -13.546 -0.937 1.00 3.27 H new ATOM 700 N HIS A 47 -3.358 -6.123 0.332 1.00 0.32 N ATOM 701 CA HIS A 47 -3.852 -4.763 0.143 1.00 0.45 C ATOM 702 C HIS A 47 -3.697 -4.337 -1.310 1.00 0.43 C ATOM 703 O HIS A 47 -2.876 -4.891 -2.042 1.00 0.46 O ATOM 704 CB HIS A 47 -3.081 -3.777 1.034 1.00 0.68 C ATOM 705 CG HIS A 47 -3.168 -4.058 2.502 1.00 1.01 C ATOM 706 ND1 HIS A 47 -4.189 -3.597 3.301 1.00 1.79 N ATOM 707 CD2 HIS A 47 -2.344 -4.757 3.317 1.00 1.21 C ATOM 708 CE1 HIS A 47 -3.993 -3.999 4.540 1.00 1.98 C ATOM 709 NE2 HIS A 47 -2.879 -4.704 4.578 1.00 1.57 N ATOM 0 H HIS A 47 -2.544 -6.359 -0.235 1.00 0.32 H new ATOM 0 HA HIS A 47 -4.907 -4.751 0.417 1.00 0.45 H new ATOM 0 HB2 HIS A 47 -2.032 -3.786 0.738 1.00 0.68 H new ATOM 0 HB3 HIS A 47 -3.456 -2.771 0.848 1.00 0.68 H new ATOM 0 HD2 HIS A 47 -1.434 -5.262 3.028 1.00 1.21 H new ATOM 0 HE1 HIS A 47 -4.635 -3.787 5.382 1.00 1.98 H new ATOM 0 HE2 HIS A 47 -2.480 -5.139 5.410 1.00 1.57 H new ATOM 718 N ASP A 48 -4.501 -3.364 -1.723 1.00 0.47 N ATOM 719 CA ASP A 48 -4.366 -2.764 -3.045 1.00 0.55 C ATOM 720 C ASP A 48 -3.216 -1.765 -3.028 1.00 0.48 C ATOM 721 O ASP A 48 -2.797 -1.332 -1.950 1.00 0.44 O ATOM 722 CB ASP A 48 -5.658 -2.053 -3.464 1.00 0.70 C ATOM 723 CG ASP A 48 -6.839 -2.989 -3.610 1.00 1.20 C ATOM 724 OD1 ASP A 48 -7.422 -3.385 -2.582 1.00 1.86 O ATOM 725 OD2 ASP A 48 -7.201 -3.326 -4.758 1.00 1.80 O ATOM 0 H ASP A 48 -5.256 -2.973 -1.159 1.00 0.47 H new ATOM 0 HA ASP A 48 -4.164 -3.556 -3.766 1.00 0.55 H new ATOM 0 HB2 ASP A 48 -5.899 -1.288 -2.726 1.00 0.70 H new ATOM 0 HB3 ASP A 48 -5.491 -1.540 -4.411 1.00 0.70 H new ATOM 730 N LEU A 49 -2.709 -1.389 -4.195 1.00 0.50 N ATOM 731 CA LEU A 49 -1.536 -0.520 -4.272 1.00 0.51 C ATOM 732 C LEU A 49 -1.801 0.826 -3.603 1.00 0.42 C ATOM 733 O LEU A 49 -1.079 1.220 -2.682 1.00 0.43 O ATOM 734 CB LEU A 49 -1.108 -0.316 -5.728 1.00 0.61 C ATOM 735 CG LEU A 49 0.141 0.551 -5.922 1.00 0.73 C ATOM 736 CD1 LEU A 49 1.348 -0.080 -5.241 1.00 1.16 C ATOM 737 CD2 LEU A 49 0.419 0.766 -7.403 1.00 1.18 C ATOM 0 H LEU A 49 -3.088 -1.669 -5.099 1.00 0.50 H new ATOM 0 HA LEU A 49 -0.724 -1.011 -3.736 1.00 0.51 H new ATOM 0 HB2 LEU A 49 -0.927 -1.292 -6.178 1.00 0.61 H new ATOM 0 HB3 LEU A 49 -1.935 0.138 -6.274 1.00 0.61 H new ATOM 0 HG LEU A 49 -0.044 1.521 -5.460 1.00 0.73 H new ATOM 0 HD11 LEU A 49 2.223 0.553 -5.392 1.00 1.16 H new ATOM 0 HD12 LEU A 49 1.152 -0.180 -4.173 1.00 1.16 H new ATOM 0 HD13 LEU A 49 1.534 -1.065 -5.670 1.00 1.16 H new ATOM 0 HD21 LEU A 49 1.309 1.384 -7.520 1.00 1.18 H new ATOM 0 HD22 LEU A 49 0.580 -0.198 -7.887 1.00 1.18 H new ATOM 0 HD23 LEU A 49 -0.433 1.266 -7.864 1.00 1.18 H new ATOM 749 N GLN A 50 -2.848 1.517 -4.051 1.00 0.41 N ATOM 750 CA GLN A 50 -3.198 2.828 -3.503 1.00 0.42 C ATOM 751 C GLN A 50 -3.455 2.746 -2.003 1.00 0.39 C ATOM 752 O GLN A 50 -3.046 3.623 -1.242 1.00 0.41 O ATOM 753 CB GLN A 50 -4.436 3.402 -4.199 1.00 0.52 C ATOM 754 CG GLN A 50 -4.219 3.781 -5.654 1.00 1.21 C ATOM 755 CD GLN A 50 -3.004 4.667 -5.850 1.00 1.67 C ATOM 756 OE1 GLN A 50 -3.079 5.888 -5.721 1.00 2.15 O ATOM 757 NE2 GLN A 50 -1.884 4.056 -6.193 1.00 2.39 N ATOM 0 H GLN A 50 -3.469 1.192 -4.792 1.00 0.41 H new ATOM 0 HA GLN A 50 -2.350 3.489 -3.682 1.00 0.42 H new ATOM 0 HB2 GLN A 50 -5.241 2.670 -4.143 1.00 0.52 H new ATOM 0 HB3 GLN A 50 -4.769 4.284 -3.652 1.00 0.52 H new ATOM 0 HG2 GLN A 50 -4.103 2.875 -6.248 1.00 1.21 H new ATOM 0 HG3 GLN A 50 -5.104 4.296 -6.027 1.00 1.21 H new ATOM 0 HE21 GLN A 50 -1.866 3.041 -6.289 1.00 2.39 H new ATOM 0 HE22 GLN A 50 -1.038 4.600 -6.362 1.00 2.39 H new ATOM 766 N SER A 51 -4.124 1.681 -1.592 1.00 0.41 N ATOM 767 CA SER A 51 -4.457 1.473 -0.193 1.00 0.46 C ATOM 768 C SER A 51 -3.191 1.358 0.654 1.00 0.41 C ATOM 769 O SER A 51 -3.078 1.984 1.708 1.00 0.43 O ATOM 770 CB SER A 51 -5.301 0.210 -0.064 1.00 0.57 C ATOM 771 OG SER A 51 -6.298 0.175 -1.071 1.00 1.33 O ATOM 0 H SER A 51 -4.449 0.941 -2.214 1.00 0.41 H new ATOM 0 HA SER A 51 -5.025 2.329 0.171 1.00 0.46 H new ATOM 0 HB2 SER A 51 -4.663 -0.670 -0.144 1.00 0.57 H new ATOM 0 HB3 SER A 51 -5.768 0.177 0.920 1.00 0.57 H new ATOM 0 HG SER A 51 -6.927 -0.553 -0.883 1.00 1.33 H new ATOM 777 N SER A 52 -2.237 0.571 0.172 1.00 0.40 N ATOM 778 CA SER A 52 -0.972 0.374 0.865 1.00 0.43 C ATOM 779 C SER A 52 -0.216 1.698 1.012 1.00 0.41 C ATOM 780 O SER A 52 0.353 1.989 2.066 1.00 0.45 O ATOM 781 CB SER A 52 -0.121 -0.645 0.106 1.00 0.49 C ATOM 782 OG SER A 52 -0.842 -1.851 -0.100 1.00 1.21 O ATOM 0 H SER A 52 -2.318 0.055 -0.704 1.00 0.40 H new ATOM 0 HA SER A 52 -1.179 -0.007 1.865 1.00 0.43 H new ATOM 0 HB2 SER A 52 0.182 -0.229 -0.855 1.00 0.49 H new ATOM 0 HB3 SER A 52 0.791 -0.852 0.666 1.00 0.49 H new ATOM 0 HG SER A 52 -1.444 -1.746 -0.866 1.00 1.21 H new ATOM 788 N LEU A 53 -0.238 2.505 -0.047 1.00 0.39 N ATOM 789 CA LEU A 53 0.434 3.802 -0.040 1.00 0.41 C ATOM 790 C LEU A 53 -0.206 4.738 0.978 1.00 0.40 C ATOM 791 O LEU A 53 0.484 5.478 1.679 1.00 0.46 O ATOM 792 CB LEU A 53 0.380 4.438 -1.431 1.00 0.44 C ATOM 793 CG LEU A 53 1.097 3.653 -2.532 1.00 0.51 C ATOM 794 CD1 LEU A 53 0.895 4.325 -3.882 1.00 0.70 C ATOM 795 CD2 LEU A 53 2.582 3.531 -2.219 1.00 0.56 C ATOM 0 H LEU A 53 -0.714 2.283 -0.921 1.00 0.39 H new ATOM 0 HA LEU A 53 1.475 3.641 0.239 1.00 0.41 H new ATOM 0 HB2 LEU A 53 -0.665 4.562 -1.716 1.00 0.44 H new ATOM 0 HB3 LEU A 53 0.816 5.435 -1.375 1.00 0.44 H new ATOM 0 HG LEU A 53 0.669 2.652 -2.575 1.00 0.51 H new ATOM 0 HD11 LEU A 53 1.411 3.754 -4.654 1.00 0.70 H new ATOM 0 HD12 LEU A 53 -0.170 4.366 -4.112 1.00 0.70 H new ATOM 0 HD13 LEU A 53 1.298 5.337 -3.849 1.00 0.70 H new ATOM 0 HD21 LEU A 53 3.076 2.970 -3.012 1.00 0.56 H new ATOM 0 HD22 LEU A 53 3.022 4.526 -2.150 1.00 0.56 H new ATOM 0 HD23 LEU A 53 2.712 3.010 -1.271 1.00 0.56 H new ATOM 807 N ARG A 54 -1.527 4.694 1.056 1.00 0.38 N ATOM 808 CA ARG A 54 -2.265 5.546 1.975 1.00 0.43 C ATOM 809 C ARG A 54 -1.947 5.196 3.426 1.00 0.42 C ATOM 810 O ARG A 54 -1.814 6.085 4.263 1.00 0.48 O ATOM 811 CB ARG A 54 -3.768 5.434 1.712 1.00 0.51 C ATOM 812 CG ARG A 54 -4.623 6.203 2.707 1.00 1.10 C ATOM 813 CD ARG A 54 -6.066 6.289 2.246 1.00 1.31 C ATOM 814 NE ARG A 54 -6.213 7.155 1.077 1.00 1.87 N ATOM 815 CZ ARG A 54 -7.056 6.918 0.072 1.00 2.48 C ATOM 816 NH1 ARG A 54 -7.794 5.814 0.054 1.00 2.70 N ATOM 817 NH2 ARG A 54 -7.154 7.782 -0.931 1.00 3.38 N ATOM 0 H ARG A 54 -2.111 4.076 0.493 1.00 0.38 H new ATOM 0 HA ARG A 54 -1.956 6.577 1.804 1.00 0.43 H new ATOM 0 HB2 ARG A 54 -3.980 5.799 0.707 1.00 0.51 H new ATOM 0 HB3 ARG A 54 -4.055 4.383 1.737 1.00 0.51 H new ATOM 0 HG2 ARG A 54 -4.579 5.715 3.681 1.00 1.10 H new ATOM 0 HG3 ARG A 54 -4.220 7.208 2.835 1.00 1.10 H new ATOM 0 HD2 ARG A 54 -6.431 5.290 2.006 1.00 1.31 H new ATOM 0 HD3 ARG A 54 -6.685 6.668 3.059 1.00 1.31 H new ATOM 0 HE ARG A 54 -5.634 7.993 1.027 1.00 1.87 H new ATOM 0 HH11 ARG A 54 -7.719 5.138 0.814 1.00 2.70 H new ATOM 0 HH12 ARG A 54 -8.436 5.642 -0.720 1.00 2.70 H new ATOM 0 HH21 ARG A 54 -6.584 8.628 -0.933 1.00 3.38 H new ATOM 0 HH22 ARG A 54 -7.799 7.600 -1.700 1.00 3.38 H new ATOM 831 N ILE A 55 -1.813 3.907 3.718 1.00 0.42 N ATOM 832 CA ILE A 55 -1.498 3.462 5.073 1.00 0.47 C ATOM 833 C ILE A 55 -0.115 3.948 5.508 1.00 0.49 C ATOM 834 O ILE A 55 0.030 4.562 6.561 1.00 0.59 O ATOM 835 CB ILE A 55 -1.557 1.925 5.197 1.00 0.56 C ATOM 836 CG1 ILE A 55 -2.940 1.413 4.793 1.00 0.59 C ATOM 837 CG2 ILE A 55 -1.231 1.493 6.621 1.00 0.66 C ATOM 838 CD1 ILE A 55 -3.063 -0.097 4.814 1.00 1.24 C ATOM 0 H ILE A 55 -1.917 3.153 3.038 1.00 0.42 H new ATOM 0 HA ILE A 55 -2.254 3.896 5.727 1.00 0.47 H new ATOM 0 HB ILE A 55 -0.814 1.495 4.525 1.00 0.56 H new ATOM 0 HG12 ILE A 55 -3.685 1.838 5.465 1.00 0.59 H new ATOM 0 HG13 ILE A 55 -3.172 1.773 3.791 1.00 0.59 H new ATOM 0 HG21 ILE A 55 -1.277 0.406 6.691 1.00 0.66 H new ATOM 0 HG22 ILE A 55 -0.229 1.831 6.883 1.00 0.66 H new ATOM 0 HG23 ILE A 55 -1.954 1.932 7.309 1.00 0.66 H new ATOM 0 HD11 ILE A 55 -4.071 -0.384 4.516 1.00 1.24 H new ATOM 0 HD12 ILE A 55 -2.342 -0.530 4.120 1.00 1.24 H new ATOM 0 HD13 ILE A 55 -2.864 -0.464 5.821 1.00 1.24 H new ATOM 850 N LEU A 56 0.892 3.675 4.687 1.00 0.45 N ATOM 851 CA LEU A 56 2.268 4.049 5.010 1.00 0.52 C ATOM 852 C LEU A 56 2.431 5.562 5.196 1.00 0.53 C ATOM 853 O LEU A 56 3.171 6.007 6.073 1.00 0.65 O ATOM 854 CB LEU A 56 3.231 3.556 3.923 1.00 0.57 C ATOM 855 CG LEU A 56 3.846 2.166 4.142 1.00 0.75 C ATOM 856 CD1 LEU A 56 4.587 2.102 5.469 1.00 1.04 C ATOM 857 CD2 LEU A 56 2.786 1.079 4.070 1.00 1.63 C ATOM 0 H LEU A 56 0.784 3.196 3.793 1.00 0.45 H new ATOM 0 HA LEU A 56 2.511 3.569 5.958 1.00 0.52 H new ATOM 0 HB2 LEU A 56 2.699 3.549 2.972 1.00 0.57 H new ATOM 0 HB3 LEU A 56 4.042 4.279 3.830 1.00 0.57 H new ATOM 0 HG LEU A 56 4.564 1.992 3.340 1.00 0.75 H new ATOM 0 HD11 LEU A 56 5.013 1.107 5.600 1.00 1.04 H new ATOM 0 HD12 LEU A 56 5.386 2.843 5.475 1.00 1.04 H new ATOM 0 HD13 LEU A 56 3.893 2.310 6.284 1.00 1.04 H new ATOM 0 HD21 LEU A 56 3.251 0.106 4.229 1.00 1.63 H new ATOM 0 HD22 LEU A 56 2.035 1.252 4.840 1.00 1.63 H new ATOM 0 HD23 LEU A 56 2.311 1.098 3.089 1.00 1.63 H new ATOM 869 N LEU A 57 1.742 6.352 4.381 1.00 0.51 N ATOM 870 CA LEU A 57 1.927 7.803 4.407 1.00 0.63 C ATOM 871 C LEU A 57 0.773 8.522 5.104 1.00 0.72 C ATOM 872 O LEU A 57 0.664 9.747 5.021 1.00 1.16 O ATOM 873 CB LEU A 57 2.091 8.359 2.985 1.00 0.80 C ATOM 874 CG LEU A 57 3.448 8.100 2.314 1.00 1.29 C ATOM 875 CD1 LEU A 57 3.625 6.631 1.963 1.00 1.68 C ATOM 876 CD2 LEU A 57 3.592 8.963 1.072 1.00 2.17 C ATOM 0 H LEU A 57 1.058 6.021 3.701 1.00 0.51 H new ATOM 0 HA LEU A 57 2.836 7.990 4.979 1.00 0.63 H new ATOM 0 HB2 LEU A 57 1.310 7.932 2.357 1.00 0.80 H new ATOM 0 HB3 LEU A 57 1.922 9.435 3.015 1.00 0.80 H new ATOM 0 HG LEU A 57 4.230 8.367 3.025 1.00 1.29 H new ATOM 0 HD11 LEU A 57 4.596 6.484 1.490 1.00 1.68 H new ATOM 0 HD12 LEU A 57 3.569 6.031 2.871 1.00 1.68 H new ATOM 0 HD13 LEU A 57 2.837 6.324 1.276 1.00 1.68 H new ATOM 0 HD21 LEU A 57 4.558 8.770 0.605 1.00 2.17 H new ATOM 0 HD22 LEU A 57 2.795 8.724 0.368 1.00 2.17 H new ATOM 0 HD23 LEU A 57 3.527 10.015 1.350 1.00 2.17 H new ATOM 888 N GLN A 58 -0.084 7.762 5.782 1.00 0.61 N ATOM 889 CA GLN A 58 -1.262 8.328 6.443 1.00 0.79 C ATOM 890 C GLN A 58 -0.903 9.436 7.441 1.00 1.05 C ATOM 891 O GLN A 58 -1.548 10.482 7.470 1.00 2.03 O ATOM 892 CB GLN A 58 -2.083 7.234 7.136 1.00 0.90 C ATOM 893 CG GLN A 58 -1.404 6.596 8.339 1.00 1.29 C ATOM 894 CD GLN A 58 -2.252 5.511 8.966 1.00 1.60 C ATOM 895 OE1 GLN A 58 -3.016 4.814 8.145 1.00 2.30 O flip ATOM 896 NE2 GLN A 58 -2.217 5.297 10.178 1.00 1.85 N flip ATOM 0 H GLN A 58 0.014 6.752 5.889 1.00 0.61 H new ATOM 0 HA GLN A 58 -1.868 8.783 5.659 1.00 0.79 H new ATOM 0 HB2 GLN A 58 -3.034 7.660 7.456 1.00 0.90 H new ATOM 0 HB3 GLN A 58 -2.311 6.455 6.409 1.00 0.90 H new ATOM 0 HG2 GLN A 58 -0.447 6.175 8.032 1.00 1.29 H new ATOM 0 HG3 GLN A 58 -1.191 7.364 9.083 1.00 1.29 H new ATOM 0 HE21 GLN A 58 -1.613 5.859 10.778 1.00 1.85 H new ATOM 0 HE22 GLN A 58 -2.792 4.558 10.582 1.00 1.85 H new ATOM 905 N GLY A 59 0.127 9.215 8.249 1.00 0.97 N ATOM 906 CA GLY A 59 0.437 10.159 9.306 1.00 1.28 C ATOM 907 C GLY A 59 1.876 10.625 9.288 1.00 1.13 C ATOM 908 O GLY A 59 2.360 11.196 10.266 1.00 1.42 O ATOM 0 H GLY A 59 0.748 8.407 8.193 1.00 0.97 H new ATOM 0 HA2 GLY A 59 -0.219 11.025 9.215 1.00 1.28 H new ATOM 0 HA3 GLY A 59 0.224 9.697 10.270 1.00 1.28 H new ATOM 912 N THR A 60 2.558 10.406 8.176 1.00 0.95 N ATOM 913 CA THR A 60 3.956 10.788 8.062 1.00 0.99 C ATOM 914 C THR A 60 4.114 12.149 7.389 1.00 1.06 C ATOM 915 O THR A 60 5.230 12.628 7.187 1.00 1.25 O ATOM 916 CB THR A 60 4.750 9.727 7.279 1.00 1.04 C ATOM 917 OG1 THR A 60 4.011 9.334 6.114 1.00 0.99 O ATOM 918 CG2 THR A 60 5.033 8.509 8.145 1.00 1.21 C ATOM 0 H THR A 60 2.168 9.967 7.342 1.00 0.95 H new ATOM 0 HA THR A 60 4.354 10.858 9.074 1.00 0.99 H new ATOM 0 HB THR A 60 5.703 10.162 6.979 1.00 1.04 H new ATOM 0 HG1 THR A 60 3.997 10.073 5.471 1.00 0.99 H new ATOM 0 HG21 THR A 60 5.595 7.775 7.568 1.00 1.21 H new ATOM 0 HG22 THR A 60 5.616 8.809 9.016 1.00 1.21 H new ATOM 0 HG23 THR A 60 4.091 8.069 8.473 1.00 1.21 H new ATOM 926 N GLY A 61 2.986 12.779 7.063 1.00 1.08 N ATOM 927 CA GLY A 61 3.012 14.074 6.402 1.00 1.32 C ATOM 928 C GLY A 61 3.666 14.036 5.035 1.00 1.26 C ATOM 929 O GLY A 61 4.125 15.060 4.531 1.00 1.35 O ATOM 0 H GLY A 61 2.052 12.413 7.246 1.00 1.08 H new ATOM 0 HA2 GLY A 61 1.991 14.442 6.299 1.00 1.32 H new ATOM 0 HA3 GLY A 61 3.545 14.785 7.033 1.00 1.32 H new ATOM 933 N LEU A 62 3.707 12.861 4.427 1.00 1.16 N ATOM 934 CA LEU A 62 4.326 12.702 3.121 1.00 1.11 C ATOM 935 C LEU A 62 3.257 12.663 2.041 1.00 1.07 C ATOM 936 O LEU A 62 2.091 12.380 2.323 1.00 1.14 O ATOM 937 CB LEU A 62 5.157 11.414 3.076 1.00 1.10 C ATOM 938 CG LEU A 62 6.244 11.287 4.145 1.00 1.19 C ATOM 939 CD1 LEU A 62 6.957 9.951 4.014 1.00 1.23 C ATOM 940 CD2 LEU A 62 7.238 12.434 4.040 1.00 1.28 C ATOM 0 H LEU A 62 3.318 12.003 4.818 1.00 1.16 H new ATOM 0 HA LEU A 62 4.985 13.551 2.943 1.00 1.11 H new ATOM 0 HB2 LEU A 62 4.481 10.564 3.169 1.00 1.10 H new ATOM 0 HB3 LEU A 62 5.627 11.341 2.095 1.00 1.10 H new ATOM 0 HG LEU A 62 5.771 11.335 5.126 1.00 1.19 H new ATOM 0 HD11 LEU A 62 7.728 9.873 4.781 1.00 1.23 H new ATOM 0 HD12 LEU A 62 6.238 9.141 4.139 1.00 1.23 H new ATOM 0 HD13 LEU A 62 7.417 9.879 3.028 1.00 1.23 H new ATOM 0 HD21 LEU A 62 8.003 12.324 4.809 1.00 1.28 H new ATOM 0 HD22 LEU A 62 7.708 12.419 3.057 1.00 1.28 H new ATOM 0 HD23 LEU A 62 6.717 13.381 4.179 1.00 1.28 H new ATOM 952 N ARG A 63 3.643 12.951 0.812 1.00 1.01 N ATOM 953 CA ARG A 63 2.717 12.897 -0.305 1.00 1.03 C ATOM 954 C ARG A 63 3.210 11.910 -1.347 1.00 0.92 C ATOM 955 O ARG A 63 4.359 11.979 -1.788 1.00 0.87 O ATOM 956 CB ARG A 63 2.532 14.279 -0.940 1.00 1.15 C ATOM 957 CG ARG A 63 1.763 15.273 -0.079 1.00 1.51 C ATOM 958 CD ARG A 63 0.296 14.888 0.087 1.00 1.78 C ATOM 959 NE ARG A 63 0.112 13.742 0.981 1.00 2.51 N ATOM 960 CZ ARG A 63 -1.074 13.223 1.309 1.00 3.28 C ATOM 961 NH1 ARG A 63 -2.199 13.753 0.839 1.00 3.53 N ATOM 962 NH2 ARG A 63 -1.130 12.170 2.123 1.00 4.21 N ATOM 0 H ARG A 63 4.593 13.225 0.561 1.00 1.01 H new ATOM 0 HA ARG A 63 1.751 12.566 0.076 1.00 1.03 H new ATOM 0 HB2 ARG A 63 3.514 14.696 -1.165 1.00 1.15 H new ATOM 0 HB3 ARG A 63 2.011 14.161 -1.890 1.00 1.15 H new ATOM 0 HG2 ARG A 63 2.232 15.338 0.903 1.00 1.51 H new ATOM 0 HG3 ARG A 63 1.827 16.264 -0.528 1.00 1.51 H new ATOM 0 HD2 ARG A 63 -0.258 15.742 0.478 1.00 1.78 H new ATOM 0 HD3 ARG A 63 -0.127 14.654 -0.890 1.00 1.78 H new ATOM 0 HE ARG A 63 0.946 13.311 1.380 1.00 2.51 H new ATOM 0 HH11 ARG A 63 -2.162 14.564 0.221 1.00 3.53 H new ATOM 0 HH12 ARG A 63 -3.099 13.349 1.096 1.00 3.53 H new ATOM 0 HH21 ARG A 63 -0.270 11.764 2.492 1.00 4.21 H new ATOM 0 HH22 ARG A 63 -2.033 11.769 2.377 1.00 4.21 H new ATOM 976 N TYR A 64 2.341 10.986 -1.720 1.00 0.96 N ATOM 977 CA TYR A 64 2.662 10.019 -2.752 1.00 0.91 C ATOM 978 C TYR A 64 2.030 10.447 -4.068 1.00 0.89 C ATOM 979 O TYR A 64 0.811 10.578 -4.177 1.00 0.94 O ATOM 980 CB TYR A 64 2.214 8.598 -2.352 1.00 0.92 C ATOM 981 CG TYR A 64 0.739 8.458 -2.023 1.00 0.97 C ATOM 982 CD1 TYR A 64 0.253 8.765 -0.757 1.00 1.02 C ATOM 983 CD2 TYR A 64 -0.166 8.018 -2.982 1.00 1.06 C ATOM 984 CE1 TYR A 64 -1.089 8.634 -0.456 1.00 1.14 C ATOM 985 CE2 TYR A 64 -1.508 7.887 -2.688 1.00 1.18 C ATOM 986 CZ TYR A 64 -1.964 8.197 -1.427 1.00 1.20 C ATOM 987 OH TYR A 64 -3.303 8.067 -1.137 1.00 1.37 O ATOM 0 H TYR A 64 1.407 10.886 -1.322 1.00 0.96 H new ATOM 0 HA TYR A 64 3.745 9.987 -2.876 1.00 0.91 H new ATOM 0 HB2 TYR A 64 2.455 7.915 -3.166 1.00 0.92 H new ATOM 0 HB3 TYR A 64 2.795 8.280 -1.486 1.00 0.92 H new ATOM 0 HD1 TYR A 64 0.936 9.112 0.004 1.00 1.02 H new ATOM 0 HD2 TYR A 64 0.187 7.775 -3.973 1.00 1.06 H new ATOM 0 HE1 TYR A 64 -1.450 8.872 0.534 1.00 1.14 H new ATOM 0 HE2 TYR A 64 -2.198 7.543 -3.444 1.00 1.18 H new ATOM 0 HH TYR A 64 -3.780 7.749 -1.932 1.00 1.37 H new ATOM 997 N GLN A 65 2.864 10.708 -5.049 1.00 0.90 N ATOM 998 CA GLN A 65 2.383 11.084 -6.363 1.00 0.93 C ATOM 999 C GLN A 65 2.578 9.924 -7.326 1.00 0.87 C ATOM 1000 O GLN A 65 3.707 9.520 -7.597 1.00 0.86 O ATOM 1001 CB GLN A 65 3.121 12.326 -6.868 1.00 1.03 C ATOM 1002 CG GLN A 65 2.574 12.882 -8.173 1.00 1.59 C ATOM 1003 CD GLN A 65 3.399 14.041 -8.699 1.00 2.07 C ATOM 1004 OE1 GLN A 65 3.999 14.794 -7.931 1.00 2.64 O ATOM 1005 NE2 GLN A 65 3.431 14.198 -10.010 1.00 2.63 N ATOM 0 H GLN A 65 3.880 10.667 -4.964 1.00 0.90 H new ATOM 0 HA GLN A 65 1.321 11.322 -6.299 1.00 0.93 H new ATOM 0 HB2 GLN A 65 3.070 13.102 -6.104 1.00 1.03 H new ATOM 0 HB3 GLN A 65 4.174 12.080 -7.003 1.00 1.03 H new ATOM 0 HG2 GLN A 65 2.549 12.089 -8.920 1.00 1.59 H new ATOM 0 HG3 GLN A 65 1.546 13.211 -8.022 1.00 1.59 H new ATOM 0 HE21 GLN A 65 2.921 13.553 -10.613 1.00 2.63 H new ATOM 0 HE22 GLN A 65 3.966 14.964 -10.419 1.00 2.63 H new ATOM 1014 N ILE A 66 1.483 9.381 -7.825 1.00 0.88 N ATOM 1015 CA ILE A 66 1.557 8.259 -8.741 1.00 0.86 C ATOM 1016 C ILE A 66 1.415 8.747 -10.183 1.00 0.98 C ATOM 1017 O ILE A 66 0.385 9.296 -10.580 1.00 1.11 O ATOM 1018 CB ILE A 66 0.510 7.161 -8.411 1.00 0.92 C ATOM 1019 CG1 ILE A 66 0.605 6.017 -9.426 1.00 1.02 C ATOM 1020 CG2 ILE A 66 -0.903 7.731 -8.360 1.00 1.28 C ATOM 1021 CD1 ILE A 66 -0.316 4.852 -9.126 1.00 1.13 C ATOM 0 H ILE A 66 0.537 9.697 -7.613 1.00 0.88 H new ATOM 0 HA ILE A 66 2.537 7.797 -8.622 1.00 0.86 H new ATOM 0 HB ILE A 66 0.734 6.767 -7.420 1.00 0.92 H new ATOM 0 HG12 ILE A 66 0.373 6.404 -10.418 1.00 1.02 H new ATOM 0 HG13 ILE A 66 1.633 5.656 -9.457 1.00 1.02 H new ATOM 0 HG21 ILE A 66 -1.609 6.934 -8.127 1.00 1.28 H new ATOM 0 HG22 ILE A 66 -0.957 8.501 -7.590 1.00 1.28 H new ATOM 0 HG23 ILE A 66 -1.155 8.167 -9.327 1.00 1.28 H new ATOM 0 HD11 ILE A 66 -0.191 4.083 -9.889 1.00 1.13 H new ATOM 0 HD12 ILE A 66 -0.071 4.437 -8.148 1.00 1.13 H new ATOM 0 HD13 ILE A 66 -1.350 5.197 -9.125 1.00 1.13 H new ATOM 1033 N ASP A 67 2.484 8.573 -10.937 1.00 1.04 N ATOM 1034 CA ASP A 67 2.558 9.036 -12.311 1.00 1.25 C ATOM 1035 C ASP A 67 2.796 7.850 -13.232 1.00 1.20 C ATOM 1036 O ASP A 67 3.923 7.374 -13.368 1.00 1.13 O ATOM 1037 CB ASP A 67 3.689 10.061 -12.449 1.00 1.45 C ATOM 1038 CG ASP A 67 3.693 10.757 -13.795 1.00 1.82 C ATOM 1039 OD1 ASP A 67 2.893 11.694 -13.995 1.00 2.29 O ATOM 1040 OD2 ASP A 67 4.492 10.355 -14.668 1.00 2.28 O ATOM 0 H ASP A 67 3.330 8.104 -10.613 1.00 1.04 H new ATOM 0 HA ASP A 67 1.619 9.515 -12.590 1.00 1.25 H new ATOM 0 HB2 ASP A 67 3.595 10.807 -11.660 1.00 1.45 H new ATOM 0 HB3 ASP A 67 4.646 9.561 -12.302 1.00 1.45 H new ATOM 1045 N GLY A 68 1.727 7.371 -13.852 1.00 1.28 N ATOM 1046 CA GLY A 68 1.808 6.170 -14.664 1.00 1.30 C ATOM 1047 C GLY A 68 2.180 4.949 -13.841 1.00 1.14 C ATOM 1048 O GLY A 68 1.344 4.399 -13.121 1.00 1.18 O ATOM 0 H GLY A 68 0.800 7.794 -13.808 1.00 1.28 H new ATOM 0 HA2 GLY A 68 0.849 5.998 -15.154 1.00 1.30 H new ATOM 0 HA3 GLY A 68 2.547 6.315 -15.452 1.00 1.30 H new ATOM 1052 N ASN A 69 3.435 4.531 -13.947 1.00 1.03 N ATOM 1053 CA ASN A 69 3.946 3.396 -13.183 1.00 0.94 C ATOM 1054 C ASN A 69 4.979 3.874 -12.170 1.00 0.75 C ATOM 1055 O ASN A 69 5.662 3.073 -11.525 1.00 0.69 O ATOM 1056 CB ASN A 69 4.584 2.363 -14.119 1.00 1.06 C ATOM 1057 CG ASN A 69 3.581 1.689 -15.035 1.00 1.67 C ATOM 1058 OD1 ASN A 69 2.427 1.469 -14.665 1.00 2.35 O ATOM 1059 ND2 ASN A 69 4.013 1.357 -16.241 1.00 2.29 N ATOM 0 H ASN A 69 4.125 4.965 -14.560 1.00 1.03 H new ATOM 0 HA ASN A 69 3.113 2.929 -12.658 1.00 0.94 H new ATOM 0 HB2 ASN A 69 5.347 2.852 -14.724 1.00 1.06 H new ATOM 0 HB3 ASN A 69 5.089 1.604 -13.522 1.00 1.06 H new ATOM 0 HD21 ASN A 69 3.382 0.902 -16.901 1.00 2.29 H new ATOM 0 HD22 ASN A 69 4.976 1.556 -16.510 1.00 2.29 H new ATOM 1066 N THR A 70 5.082 5.185 -12.031 1.00 0.74 N ATOM 1067 CA THR A 70 6.049 5.793 -11.135 1.00 0.68 C ATOM 1068 C THR A 70 5.358 6.332 -9.890 1.00 0.63 C ATOM 1069 O THR A 70 4.294 6.940 -9.975 1.00 0.71 O ATOM 1070 CB THR A 70 6.793 6.951 -11.833 1.00 0.85 C ATOM 1071 OG1 THR A 70 7.242 6.535 -13.130 1.00 0.97 O ATOM 1072 CG2 THR A 70 7.986 7.416 -11.009 1.00 0.89 C ATOM 0 H THR A 70 4.500 5.855 -12.534 1.00 0.74 H new ATOM 0 HA THR A 70 6.766 5.022 -10.852 1.00 0.68 H new ATOM 0 HB THR A 70 6.097 7.784 -11.934 1.00 0.85 H new ATOM 0 HG1 THR A 70 8.150 6.174 -13.061 1.00 0.97 H new ATOM 0 HG21 THR A 70 8.490 8.232 -11.527 1.00 0.89 H new ATOM 0 HG22 THR A 70 7.642 7.762 -10.034 1.00 0.89 H new ATOM 0 HG23 THR A 70 8.681 6.587 -10.876 1.00 0.89 H new ATOM 1080 N VAL A 71 5.953 6.101 -8.736 1.00 0.56 N ATOM 1081 CA VAL A 71 5.427 6.623 -7.488 1.00 0.58 C ATOM 1082 C VAL A 71 6.458 7.542 -6.850 1.00 0.57 C ATOM 1083 O VAL A 71 7.586 7.132 -6.590 1.00 0.57 O ATOM 1084 CB VAL A 71 5.055 5.495 -6.501 1.00 0.60 C ATOM 1085 CG1 VAL A 71 4.439 6.069 -5.231 1.00 0.68 C ATOM 1086 CG2 VAL A 71 4.108 4.499 -7.157 1.00 0.65 C ATOM 0 H VAL A 71 6.807 5.552 -8.636 1.00 0.56 H new ATOM 0 HA VAL A 71 4.516 7.177 -7.714 1.00 0.58 H new ATOM 0 HB VAL A 71 5.969 4.968 -6.226 1.00 0.60 H new ATOM 0 HG11 VAL A 71 4.185 5.256 -4.550 1.00 0.68 H new ATOM 0 HG12 VAL A 71 5.154 6.736 -4.749 1.00 0.68 H new ATOM 0 HG13 VAL A 71 3.537 6.626 -5.484 1.00 0.68 H new ATOM 0 HG21 VAL A 71 3.858 3.712 -6.446 1.00 0.65 H new ATOM 0 HG22 VAL A 71 3.197 5.012 -7.466 1.00 0.65 H new ATOM 0 HG23 VAL A 71 4.590 4.059 -8.030 1.00 0.65 H new ATOM 1096 N THR A 72 6.074 8.782 -6.611 1.00 0.63 N ATOM 1097 CA THR A 72 6.987 9.771 -6.068 1.00 0.66 C ATOM 1098 C THR A 72 6.708 9.991 -4.585 1.00 0.70 C ATOM 1099 O THR A 72 5.633 10.459 -4.210 1.00 0.78 O ATOM 1100 CB THR A 72 6.848 11.109 -6.820 1.00 0.75 C ATOM 1101 OG1 THR A 72 6.875 10.875 -8.235 1.00 0.76 O ATOM 1102 CG2 THR A 72 7.968 12.065 -6.442 1.00 0.80 C ATOM 0 H THR A 72 5.131 9.130 -6.785 1.00 0.63 H new ATOM 0 HA THR A 72 8.004 9.398 -6.192 1.00 0.66 H new ATOM 0 HB THR A 72 5.897 11.562 -6.539 1.00 0.75 H new ATOM 0 HG1 THR A 72 6.785 11.728 -8.709 1.00 0.76 H new ATOM 0 HG21 THR A 72 7.846 13.001 -6.987 1.00 0.80 H new ATOM 0 HG22 THR A 72 7.933 12.261 -5.370 1.00 0.80 H new ATOM 0 HG23 THR A 72 8.929 11.619 -6.698 1.00 0.80 H new ATOM 1110 N VAL A 73 7.674 9.630 -3.751 1.00 0.70 N ATOM 1111 CA VAL A 73 7.536 9.771 -2.309 1.00 0.76 C ATOM 1112 C VAL A 73 8.336 10.973 -1.821 1.00 0.90 C ATOM 1113 O VAL A 73 9.566 10.928 -1.739 1.00 1.01 O ATOM 1114 CB VAL A 73 8.007 8.500 -1.567 1.00 0.79 C ATOM 1115 CG1 VAL A 73 7.782 8.636 -0.069 1.00 0.89 C ATOM 1116 CG2 VAL A 73 7.294 7.269 -2.109 1.00 0.75 C ATOM 0 H VAL A 73 8.566 9.236 -4.051 1.00 0.70 H new ATOM 0 HA VAL A 73 6.479 9.921 -2.091 1.00 0.76 H new ATOM 0 HB VAL A 73 9.077 8.380 -1.740 1.00 0.79 H new ATOM 0 HG11 VAL A 73 8.121 7.730 0.434 1.00 0.89 H new ATOM 0 HG12 VAL A 73 8.344 9.491 0.307 1.00 0.89 H new ATOM 0 HG13 VAL A 73 6.720 8.785 0.127 1.00 0.89 H new ATOM 0 HG21 VAL A 73 7.639 6.384 -1.574 1.00 0.75 H new ATOM 0 HG22 VAL A 73 6.219 7.381 -1.970 1.00 0.75 H new ATOM 0 HG23 VAL A 73 7.513 7.160 -3.171 1.00 0.75 H new ATOM 1126 N THR A 74 7.629 12.050 -1.521 1.00 0.97 N ATOM 1127 CA THR A 74 8.260 13.276 -1.067 1.00 1.15 C ATOM 1128 C THR A 74 7.452 13.888 0.075 1.00 1.11 C ATOM 1129 O THR A 74 6.239 13.682 0.167 1.00 0.99 O ATOM 1130 CB THR A 74 8.392 14.286 -2.236 1.00 1.38 C ATOM 1131 OG1 THR A 74 9.229 15.392 -1.867 1.00 1.87 O ATOM 1132 CG2 THR A 74 7.027 14.805 -2.679 1.00 1.47 C ATOM 0 H THR A 74 6.612 12.099 -1.585 1.00 0.97 H new ATOM 0 HA THR A 74 9.260 13.040 -0.704 1.00 1.15 H new ATOM 0 HB THR A 74 8.851 13.755 -3.070 1.00 1.38 H new ATOM 0 HG1 THR A 74 9.299 16.015 -2.620 1.00 1.87 H new ATOM 0 HG21 THR A 74 7.155 15.511 -3.500 1.00 1.47 H new ATOM 0 HG22 THR A 74 6.411 13.970 -3.011 1.00 1.47 H new ATOM 0 HG23 THR A 74 6.539 15.306 -1.843 1.00 1.47 H new