USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 425 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 32 HIS : no HE2:sc= -2.6! C(o=-4.1!,f=-13!) USER MOD Set 1.2: P 57 TYR OH : rot 59:sc= -1.52! USER MOD Set 2.1: A 28 TYR OH : rot -15:sc= -1.22! USER MOD Set 2.2: A 30 LYS NZ :NH3+ -139:sc= 0.979 (180deg=-0.876) USER MOD Single : A 19 MET CE :methyl 159:sc= -9.08! (180deg=-11.3!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -41:sc= 0.483! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0.086) USER MOD Single : A 31 ASN : amide:sc= -17.9! C(o=-18!,f=-23!) USER MOD Single : A 35 GLN : amide:sc= -0.121 K(o=-0.12,f=-1.4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.477 USER MOD Single : A 37 THR OG1 : rot -157:sc= -0.745 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.162 K(o=-0.16,f=-1.6) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : P 52 THR OG1 : rot 51:sc= 0.0869 USER MOD Single : P 58 THR OG1 : rot 180:sc= 0.63 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 -2.793 10.630 8.049 1.00 0.00 N ATOM 2 CA PHE A 5 -1.630 10.572 7.118 1.00 0.00 C ATOM 3 C PHE A 5 -2.092 10.818 5.679 1.00 0.00 C ATOM 4 O PHE A 5 -3.270 10.792 5.382 1.00 0.00 O ATOM 5 CB PHE A 5 -1.072 9.157 7.268 1.00 0.00 C ATOM 6 CG PHE A 5 -2.153 8.154 6.946 1.00 0.00 C ATOM 7 CD1 PHE A 5 -3.132 7.848 7.898 1.00 0.00 C ATOM 8 CD2 PHE A 5 -2.176 7.529 5.693 1.00 0.00 C ATOM 9 CE1 PHE A 5 -4.134 6.916 7.598 1.00 0.00 C ATOM 10 CE2 PHE A 5 -3.179 6.598 5.393 1.00 0.00 C ATOM 11 CZ PHE A 5 -4.157 6.293 6.346 1.00 0.00 C ATOM 0 HA PHE A 5 -0.881 11.331 7.345 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.221 9.017 6.601 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.709 9.003 8.284 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.115 8.330 8.864 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.421 7.765 4.958 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.889 6.679 8.333 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.197 6.116 4.427 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.931 5.576 6.115 1.00 0.00 H new ATOM 21 N GLU A 6 -1.173 11.057 4.784 1.00 0.00 N ATOM 22 CA GLU A 6 -1.561 11.304 3.365 1.00 0.00 C ATOM 23 C GLU A 6 -0.777 10.376 2.433 1.00 0.00 C ATOM 24 O GLU A 6 0.354 10.646 2.081 1.00 0.00 O ATOM 25 CB GLU A 6 -1.193 12.765 3.103 1.00 0.00 C ATOM 26 CG GLU A 6 -2.187 13.372 2.110 1.00 0.00 C ATOM 27 CD GLU A 6 -1.633 14.695 1.577 1.00 0.00 C ATOM 28 OE1 GLU A 6 -1.382 15.576 2.383 1.00 0.00 O ATOM 29 OE2 GLU A 6 -1.470 14.804 0.373 1.00 0.00 O ATOM 0 H GLU A 6 -0.171 11.092 4.973 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.619 11.112 3.186 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.206 13.327 4.037 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.180 12.830 2.706 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.362 12.681 1.286 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.148 13.538 2.597 1.00 0.00 H new ATOM 36 N ILE A 7 -1.370 9.287 2.029 1.00 0.00 N ATOM 37 CA ILE A 7 -0.658 8.343 1.120 1.00 0.00 C ATOM 38 C ILE A 7 -0.452 8.990 -0.257 1.00 0.00 C ATOM 39 O ILE A 7 -1.311 9.704 -0.735 1.00 0.00 O ATOM 40 CB ILE A 7 -1.583 7.132 1.002 1.00 0.00 C ATOM 41 CG1 ILE A 7 -1.808 6.526 2.391 1.00 0.00 C ATOM 42 CG2 ILE A 7 -0.950 6.089 0.076 1.00 0.00 C ATOM 43 CD1 ILE A 7 -0.471 6.059 2.976 1.00 0.00 C ATOM 0 H ILE A 7 -2.317 9.009 2.288 1.00 0.00 H new ATOM 0 HA ILE A 7 0.327 8.071 1.499 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.541 7.444 0.585 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.266 7.264 3.050 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.499 5.686 2.324 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.611 5.227 -0.006 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.797 6.524 -0.911 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.009 5.773 0.486 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.636 5.629 3.964 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.031 5.307 2.322 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.206 6.909 3.059 1.00 0.00 H new ATOM 55 N PRO A 8 0.682 8.718 -0.856 1.00 0.00 N ATOM 56 CA PRO A 8 0.982 9.287 -2.192 1.00 0.00 C ATOM 57 C PRO A 8 0.143 8.588 -3.266 1.00 0.00 C ATOM 58 O PRO A 8 -0.639 7.704 -2.977 1.00 0.00 O ATOM 59 CB PRO A 8 2.466 8.994 -2.384 1.00 0.00 C ATOM 60 CG PRO A 8 2.742 7.809 -1.514 1.00 0.00 C ATOM 61 CD PRO A 8 1.778 7.870 -0.360 1.00 0.00 C ATOM 0 HA PRO A 8 0.752 10.350 -2.268 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.694 8.779 -3.428 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.078 9.848 -2.094 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.614 6.883 -2.074 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.772 7.826 -1.157 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.421 6.877 -0.085 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.244 8.299 0.527 1.00 0.00 H new ATOM 69 N ASP A 9 0.297 8.976 -4.502 1.00 0.00 N ATOM 70 CA ASP A 9 -0.495 8.329 -5.589 1.00 0.00 C ATOM 71 C ASP A 9 0.403 8.022 -6.789 1.00 0.00 C ATOM 72 O ASP A 9 0.297 6.981 -7.407 1.00 0.00 O ATOM 73 CB ASP A 9 -1.563 9.356 -5.965 1.00 0.00 C ATOM 74 CG ASP A 9 -0.889 10.667 -6.374 1.00 0.00 C ATOM 75 OD1 ASP A 9 -0.284 11.291 -5.518 1.00 0.00 O ATOM 76 OD2 ASP A 9 -0.990 11.025 -7.536 1.00 0.00 O ATOM 0 H ASP A 9 0.935 9.711 -4.807 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.933 7.382 -5.273 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.174 8.978 -6.785 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.232 9.526 -5.121 1.00 0.00 H new ATOM 81 N ASP A 10 1.287 8.921 -7.126 1.00 0.00 N ATOM 82 CA ASP A 10 2.191 8.679 -8.288 1.00 0.00 C ATOM 83 C ASP A 10 3.269 7.652 -7.923 1.00 0.00 C ATOM 84 O ASP A 10 3.931 7.104 -8.783 1.00 0.00 O ATOM 85 CB ASP A 10 2.824 10.038 -8.584 1.00 0.00 C ATOM 86 CG ASP A 10 3.578 10.530 -7.347 1.00 0.00 C ATOM 87 OD1 ASP A 10 2.933 10.754 -6.336 1.00 0.00 O ATOM 88 OD2 ASP A 10 4.787 10.673 -7.432 1.00 0.00 O ATOM 0 H ASP A 10 1.423 9.812 -6.648 1.00 0.00 H new ATOM 0 HA ASP A 10 1.656 8.280 -9.149 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.506 9.957 -9.430 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.054 10.757 -8.863 1.00 0.00 H new ATOM 93 N VAL A 11 3.455 7.387 -6.657 1.00 0.00 N ATOM 94 CA VAL A 11 4.490 6.401 -6.247 1.00 0.00 C ATOM 95 C VAL A 11 4.212 5.034 -6.888 1.00 0.00 C ATOM 96 O VAL A 11 3.073 4.626 -7.002 1.00 0.00 O ATOM 97 CB VAL A 11 4.374 6.321 -4.724 1.00 0.00 C ATOM 98 CG1 VAL A 11 4.798 7.657 -4.112 1.00 0.00 C ATOM 99 CG2 VAL A 11 2.927 6.012 -4.325 1.00 0.00 C ATOM 0 H VAL A 11 2.933 7.812 -5.891 1.00 0.00 H new ATOM 0 HA VAL A 11 5.490 6.695 -6.565 1.00 0.00 H new ATOM 0 HB VAL A 11 5.023 5.526 -4.356 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.716 7.602 -3.026 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.830 7.872 -4.388 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.150 8.450 -4.485 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.853 5.957 -3.239 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.272 6.801 -4.694 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.626 5.058 -4.758 1.00 0.00 H new ATOM 109 N PRO A 12 5.267 4.364 -7.294 1.00 0.00 N ATOM 110 CA PRO A 12 5.123 3.036 -7.930 1.00 0.00 C ATOM 111 C PRO A 12 5.061 1.928 -6.872 1.00 0.00 C ATOM 112 O PRO A 12 5.180 0.760 -7.183 1.00 0.00 O ATOM 113 CB PRO A 12 6.396 2.904 -8.755 1.00 0.00 C ATOM 114 CG PRO A 12 7.408 3.785 -8.081 1.00 0.00 C ATOM 115 CD PRO A 12 6.673 4.774 -7.207 1.00 0.00 C ATOM 0 HA PRO A 12 4.211 2.946 -8.520 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.737 1.869 -8.787 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.229 3.216 -9.786 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.093 3.186 -7.482 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.009 4.309 -8.824 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.034 4.740 -6.179 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.811 5.796 -7.560 1.00 0.00 H new ATOM 123 N LEU A 13 4.886 2.278 -5.622 1.00 0.00 N ATOM 124 CA LEU A 13 4.832 1.234 -4.551 1.00 0.00 C ATOM 125 C LEU A 13 6.145 0.439 -4.542 1.00 0.00 C ATOM 126 O LEU A 13 6.902 0.499 -5.490 1.00 0.00 O ATOM 127 CB LEU A 13 3.658 0.324 -4.923 1.00 0.00 C ATOM 128 CG LEU A 13 2.615 0.351 -3.801 1.00 0.00 C ATOM 129 CD1 LEU A 13 2.162 1.790 -3.547 1.00 0.00 C ATOM 130 CD2 LEU A 13 1.411 -0.493 -4.209 1.00 0.00 C ATOM 0 H LEU A 13 4.778 3.239 -5.297 1.00 0.00 H new ATOM 0 HA LEU A 13 4.702 1.666 -3.559 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.209 0.656 -5.859 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.010 -0.695 -5.082 1.00 0.00 H new ATOM 0 HG LEU A 13 3.057 -0.053 -2.890 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.420 1.802 -2.748 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.020 2.395 -3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.722 2.199 -4.457 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.667 -0.475 -3.412 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.975 -0.087 -5.122 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.730 -1.520 -4.385 1.00 0.00 H new ATOM 142 N PRO A 14 6.378 -0.286 -3.476 1.00 0.00 N ATOM 143 CA PRO A 14 7.615 -1.091 -3.372 1.00 0.00 C ATOM 144 C PRO A 14 7.471 -2.418 -4.133 1.00 0.00 C ATOM 145 O PRO A 14 6.433 -2.716 -4.689 1.00 0.00 O ATOM 146 CB PRO A 14 7.773 -1.307 -1.873 1.00 0.00 C ATOM 147 CG PRO A 14 6.399 -1.159 -1.289 1.00 0.00 C ATOM 148 CD PRO A 14 5.532 -0.426 -2.285 1.00 0.00 C ATOM 0 HA PRO A 14 8.485 -0.605 -3.813 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.183 -2.295 -1.662 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.460 -0.578 -1.444 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.975 -2.138 -1.066 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.444 -0.609 -0.349 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.623 -0.985 -2.507 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.222 0.546 -1.902 1.00 0.00 H new ATOM 156 N ALA A 15 8.514 -3.204 -4.175 1.00 0.00 N ATOM 157 CA ALA A 15 8.452 -4.502 -4.915 1.00 0.00 C ATOM 158 C ALA A 15 7.498 -5.479 -4.219 1.00 0.00 C ATOM 159 O ALA A 15 7.340 -5.454 -3.014 1.00 0.00 O ATOM 160 CB ALA A 15 9.882 -5.042 -4.886 1.00 0.00 C ATOM 0 H ALA A 15 9.409 -3.004 -3.728 1.00 0.00 H new ATOM 0 HA ALA A 15 8.080 -4.373 -5.931 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.921 -5.997 -5.411 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.549 -4.332 -5.375 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.197 -5.183 -3.852 1.00 0.00 H new ATOM 166 N GLY A 16 6.856 -6.336 -4.971 1.00 0.00 N ATOM 167 CA GLY A 16 5.913 -7.304 -4.361 1.00 0.00 C ATOM 168 C GLY A 16 4.857 -6.536 -3.587 1.00 0.00 C ATOM 169 O GLY A 16 4.307 -7.015 -2.615 1.00 0.00 O ATOM 0 H GLY A 16 6.949 -6.402 -5.985 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.445 -7.914 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.447 -7.984 -3.698 1.00 0.00 H new ATOM 173 N TRP A 17 4.570 -5.342 -4.011 1.00 0.00 N ATOM 174 CA TRP A 17 3.553 -4.538 -3.301 1.00 0.00 C ATOM 175 C TRP A 17 2.676 -3.788 -4.303 1.00 0.00 C ATOM 176 O TRP A 17 2.908 -2.637 -4.603 1.00 0.00 O ATOM 177 CB TRP A 17 4.348 -3.556 -2.445 1.00 0.00 C ATOM 178 CG TRP A 17 4.669 -4.184 -1.127 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.911 -4.489 -0.676 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.746 -4.587 -0.083 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.801 -5.034 0.592 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.482 -5.118 1.000 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.351 -4.535 0.024 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.847 -5.581 2.155 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.706 -4.999 1.178 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.453 -5.520 2.244 1.00 0.00 C ATOM 0 H TRP A 17 4.998 -4.890 -4.819 1.00 0.00 H new ATOM 0 HA TRP A 17 2.888 -5.156 -2.699 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.267 -3.273 -2.958 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.773 -2.642 -2.293 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.833 -4.333 -1.216 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.595 -5.336 1.156 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.767 -4.133 -0.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.428 -5.983 2.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.629 -4.955 1.247 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.952 -5.874 3.133 1.00 0.00 H new ATOM 197 N GLU A 18 1.661 -4.431 -4.807 1.00 0.00 N ATOM 198 CA GLU A 18 0.744 -3.755 -5.769 1.00 0.00 C ATOM 199 C GLU A 18 -0.397 -3.139 -4.982 1.00 0.00 C ATOM 200 O GLU A 18 -0.360 -3.064 -3.772 1.00 0.00 O ATOM 201 CB GLU A 18 0.221 -4.879 -6.684 1.00 0.00 C ATOM 202 CG GLU A 18 0.007 -4.378 -8.122 1.00 0.00 C ATOM 203 CD GLU A 18 1.267 -3.672 -8.635 1.00 0.00 C ATOM 204 OE1 GLU A 18 2.239 -4.358 -8.902 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.236 -2.458 -8.752 1.00 0.00 O ATOM 0 H GLU A 18 1.425 -5.400 -4.594 1.00 0.00 H new ATOM 0 HA GLU A 18 1.227 -2.967 -6.347 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.930 -5.707 -6.687 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.718 -5.265 -6.288 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.238 -5.217 -8.773 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.840 -3.692 -8.153 1.00 0.00 H new ATOM 212 N MET A 19 -1.408 -2.708 -5.652 1.00 0.00 N ATOM 213 CA MET A 19 -2.568 -2.117 -4.946 1.00 0.00 C ATOM 214 C MET A 19 -3.747 -2.021 -5.896 1.00 0.00 C ATOM 215 O MET A 19 -3.609 -1.686 -7.055 1.00 0.00 O ATOM 216 CB MET A 19 -2.111 -0.748 -4.443 1.00 0.00 C ATOM 217 CG MET A 19 -2.012 0.269 -5.592 1.00 0.00 C ATOM 218 SD MET A 19 -0.532 -0.052 -6.580 1.00 0.00 S ATOM 219 CE MET A 19 0.343 1.473 -6.156 1.00 0.00 C ATOM 0 H MET A 19 -1.488 -2.737 -6.668 1.00 0.00 H new ATOM 0 HA MET A 19 -2.900 -2.726 -4.105 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.811 -0.383 -3.692 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.141 -0.843 -3.955 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.900 0.206 -6.221 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.978 1.282 -5.190 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.410 1.343 -6.338 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.033 2.291 -6.771 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.180 1.706 -5.104 1.00 0.00 H new ATOM 229 N ALA A 20 -4.900 -2.336 -5.412 1.00 0.00 N ATOM 230 CA ALA A 20 -6.096 -2.293 -6.275 1.00 0.00 C ATOM 231 C ALA A 20 -7.229 -1.590 -5.530 1.00 0.00 C ATOM 232 O ALA A 20 -7.106 -1.272 -4.364 1.00 0.00 O ATOM 233 CB ALA A 20 -6.398 -3.764 -6.536 1.00 0.00 C ATOM 0 H ALA A 20 -5.069 -2.624 -4.448 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.962 -1.742 -7.206 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.278 -3.847 -7.174 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.545 -4.228 -7.031 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.587 -4.270 -5.589 1.00 0.00 H new ATOM 239 N LYS A 21 -8.319 -1.320 -6.187 1.00 0.00 N ATOM 240 CA LYS A 21 -9.433 -0.613 -5.495 1.00 0.00 C ATOM 241 C LYS A 21 -10.604 -1.558 -5.230 1.00 0.00 C ATOM 242 O LYS A 21 -11.428 -1.795 -6.089 1.00 0.00 O ATOM 243 CB LYS A 21 -9.848 0.500 -6.456 1.00 0.00 C ATOM 244 CG LYS A 21 -9.330 1.843 -5.936 1.00 0.00 C ATOM 245 CD LYS A 21 -10.274 2.962 -6.378 1.00 0.00 C ATOM 246 CE LYS A 21 -9.510 3.958 -7.254 1.00 0.00 C ATOM 247 NZ LYS A 21 -10.553 4.592 -8.109 1.00 0.00 N ATOM 0 H LYS A 21 -8.488 -1.555 -7.165 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.126 -0.228 -4.523 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.448 0.304 -7.451 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.934 0.528 -6.549 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.260 1.821 -4.848 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.326 2.029 -6.317 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.115 2.545 -6.932 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.686 3.470 -5.506 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.991 4.700 -6.648 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.755 3.455 -7.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.108 5.289 -8.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.026 3.862 -8.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.254 5.068 -7.506 1.00 0.00 H new ATOM 261 N THR A 22 -10.695 -2.083 -4.038 1.00 0.00 N ATOM 262 CA THR A 22 -11.832 -2.992 -3.719 1.00 0.00 C ATOM 263 C THR A 22 -13.140 -2.216 -3.873 1.00 0.00 C ATOM 264 O THR A 22 -13.191 -1.197 -4.532 1.00 0.00 O ATOM 265 CB THR A 22 -11.631 -3.410 -2.258 1.00 0.00 C ATOM 266 OG1 THR A 22 -10.248 -3.376 -1.934 1.00 0.00 O ATOM 267 CG2 THR A 22 -12.168 -4.825 -2.049 1.00 0.00 C ATOM 0 H THR A 22 -10.036 -1.923 -3.276 1.00 0.00 H new ATOM 0 HA THR A 22 -11.872 -3.861 -4.376 1.00 0.00 H new ATOM 0 HB THR A 22 -12.170 -2.718 -1.611 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.728 -3.739 -2.681 1.00 0.00 H new ATOM 0 HG21 THR A 22 -12.024 -5.119 -1.009 1.00 0.00 H new ATOM 0 HG22 THR A 22 -13.231 -4.850 -2.289 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.633 -5.517 -2.699 1.00 0.00 H new ATOM 275 N SER A 23 -14.194 -2.673 -3.263 1.00 0.00 N ATOM 276 CA SER A 23 -15.485 -1.938 -3.371 1.00 0.00 C ATOM 277 C SER A 23 -15.292 -0.486 -2.917 1.00 0.00 C ATOM 278 O SER A 23 -14.411 -0.184 -2.138 1.00 0.00 O ATOM 279 CB SER A 23 -16.443 -2.673 -2.433 1.00 0.00 C ATOM 280 OG SER A 23 -17.700 -2.837 -3.073 1.00 0.00 O ATOM 0 H SER A 23 -14.220 -3.520 -2.696 1.00 0.00 H new ATOM 0 HA SER A 23 -15.866 -1.910 -4.392 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.031 -3.645 -2.164 1.00 0.00 H new ATOM 0 HB3 SER A 23 -16.565 -2.111 -1.507 1.00 0.00 H new ATOM 0 HG SER A 23 -18.314 -3.310 -2.473 1.00 0.00 H new ATOM 286 N SER A 24 -16.107 0.416 -3.397 1.00 0.00 N ATOM 287 CA SER A 24 -15.967 1.849 -2.992 1.00 0.00 C ATOM 288 C SER A 24 -14.558 2.364 -3.310 1.00 0.00 C ATOM 289 O SER A 24 -14.111 3.353 -2.764 1.00 0.00 O ATOM 290 CB SER A 24 -16.216 1.868 -1.481 1.00 0.00 C ATOM 291 OG SER A 24 -17.377 1.106 -1.183 1.00 0.00 O ATOM 0 H SER A 24 -16.865 0.224 -4.052 1.00 0.00 H new ATOM 0 HA SER A 24 -16.665 2.492 -3.528 1.00 0.00 H new ATOM 0 HB2 SER A 24 -15.354 1.458 -0.954 1.00 0.00 H new ATOM 0 HB3 SER A 24 -16.343 2.894 -1.135 1.00 0.00 H new ATOM 0 HG SER A 24 -17.536 1.116 -0.216 1.00 0.00 H new ATOM 297 N GLY A 25 -13.858 1.704 -4.194 1.00 0.00 N ATOM 298 CA GLY A 25 -12.482 2.157 -4.553 1.00 0.00 C ATOM 299 C GLY A 25 -11.558 2.041 -3.342 1.00 0.00 C ATOM 300 O GLY A 25 -10.527 2.681 -3.278 1.00 0.00 O ATOM 0 H GLY A 25 -14.180 0.869 -4.684 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.095 1.554 -5.374 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.510 3.190 -4.901 1.00 0.00 H new ATOM 304 N GLN A 26 -11.904 1.225 -2.382 1.00 0.00 N ATOM 305 CA GLN A 26 -11.022 1.074 -1.186 1.00 0.00 C ATOM 306 C GLN A 26 -9.598 0.743 -1.640 1.00 0.00 C ATOM 307 O GLN A 26 -9.272 -0.395 -1.918 1.00 0.00 O ATOM 308 CB GLN A 26 -11.621 -0.088 -0.396 1.00 0.00 C ATOM 309 CG GLN A 26 -12.968 0.336 0.193 1.00 0.00 C ATOM 310 CD GLN A 26 -12.855 0.418 1.717 1.00 0.00 C ATOM 311 OE1 GLN A 26 -12.633 -0.578 2.375 1.00 0.00 O ATOM 312 NE2 GLN A 26 -12.998 1.572 2.308 1.00 0.00 N ATOM 0 H GLN A 26 -12.753 0.660 -2.373 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.968 1.982 -0.585 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.752 -0.954 -1.045 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.941 -0.388 0.402 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -13.266 1.303 -0.213 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.741 -0.380 -0.087 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -13.184 2.409 1.755 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.923 1.638 3.323 1.00 0.00 H new ATOM 321 N ARG A 27 -8.756 1.732 -1.743 1.00 0.00 N ATOM 322 CA ARG A 27 -7.364 1.481 -2.209 1.00 0.00 C ATOM 323 C ARG A 27 -6.603 0.575 -1.244 1.00 0.00 C ATOM 324 O ARG A 27 -6.143 1.005 -0.205 1.00 0.00 O ATOM 325 CB ARG A 27 -6.696 2.853 -2.265 1.00 0.00 C ATOM 326 CG ARG A 27 -6.077 3.051 -3.647 1.00 0.00 C ATOM 327 CD ARG A 27 -5.033 4.166 -3.583 1.00 0.00 C ATOM 328 NE ARG A 27 -5.657 5.318 -4.298 1.00 0.00 N ATOM 329 CZ ARG A 27 -4.977 6.417 -4.531 1.00 0.00 C ATOM 330 NH1 ARG A 27 -3.730 6.534 -4.144 1.00 0.00 N ATOM 331 NH2 ARG A 27 -5.551 7.407 -5.157 1.00 0.00 N ATOM 0 H ARG A 27 -8.972 2.705 -1.524 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.365 0.977 -3.175 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.428 3.636 -2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.929 2.929 -1.495 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.614 2.124 -3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.851 3.304 -4.371 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.793 4.424 -2.551 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.101 3.863 -4.060 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.626 5.251 -4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.274 5.764 -3.654 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.216 7.395 -4.333 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.521 7.324 -5.462 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.030 8.264 -5.342 1.00 0.00 H new ATOM 345 N TYR A 28 -6.434 -0.666 -1.597 1.00 0.00 N ATOM 346 CA TYR A 28 -5.661 -1.581 -0.717 1.00 0.00 C ATOM 347 C TYR A 28 -4.377 -1.978 -1.436 1.00 0.00 C ATOM 348 O TYR A 28 -4.333 -2.046 -2.649 1.00 0.00 O ATOM 349 CB TYR A 28 -6.566 -2.787 -0.449 1.00 0.00 C ATOM 350 CG TYR A 28 -6.756 -3.627 -1.691 1.00 0.00 C ATOM 351 CD1 TYR A 28 -7.685 -3.244 -2.663 1.00 0.00 C ATOM 352 CD2 TYR A 28 -6.030 -4.813 -1.847 1.00 0.00 C ATOM 353 CE1 TYR A 28 -7.891 -4.047 -3.790 1.00 0.00 C ATOM 354 CE2 TYR A 28 -6.231 -5.614 -2.977 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.165 -5.233 -3.946 1.00 0.00 C ATOM 356 OH TYR A 28 -7.369 -6.025 -5.058 1.00 0.00 O ATOM 0 H TYR A 28 -6.796 -1.085 -2.453 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.375 -1.121 0.229 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.133 -3.399 0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.536 -2.442 -0.090 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.244 -2.328 -2.544 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.314 -5.110 -1.095 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.610 -3.752 -4.539 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.665 -6.526 -3.101 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.199 -5.755 -5.504 1.00 0.00 H new ATOM 366 N PHE A 29 -3.324 -2.211 -0.709 1.00 0.00 N ATOM 367 CA PHE A 29 -2.046 -2.565 -1.374 1.00 0.00 C ATOM 368 C PHE A 29 -1.801 -4.069 -1.312 1.00 0.00 C ATOM 369 O PHE A 29 -1.658 -4.655 -0.257 1.00 0.00 O ATOM 370 CB PHE A 29 -0.972 -1.782 -0.615 1.00 0.00 C ATOM 371 CG PHE A 29 -1.226 -0.300 -0.783 1.00 0.00 C ATOM 372 CD1 PHE A 29 -2.322 0.307 -0.155 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.371 0.467 -1.582 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.559 1.673 -0.329 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.607 1.833 -1.752 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.702 2.436 -1.127 1.00 0.00 C ATOM 0 H PHE A 29 -3.293 -2.172 0.310 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.047 -2.311 -2.434 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.989 -2.049 0.442 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.018 -2.039 -0.993 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.984 -0.281 0.464 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.473 0.002 -2.068 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.405 2.140 0.154 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.057 2.423 -2.366 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.886 3.492 -1.261 1.00 0.00 H new ATOM 386 N LYS A 30 -1.754 -4.687 -2.454 1.00 0.00 N ATOM 387 CA LYS A 30 -1.518 -6.148 -2.524 1.00 0.00 C ATOM 388 C LYS A 30 -0.044 -6.453 -2.288 1.00 0.00 C ATOM 389 O LYS A 30 0.828 -5.698 -2.670 1.00 0.00 O ATOM 390 CB LYS A 30 -1.916 -6.517 -3.945 1.00 0.00 C ATOM 391 CG LYS A 30 -3.407 -6.294 -4.125 1.00 0.00 C ATOM 392 CD LYS A 30 -4.057 -7.575 -4.651 1.00 0.00 C ATOM 393 CE LYS A 30 -4.919 -7.247 -5.872 1.00 0.00 C ATOM 394 NZ LYS A 30 -6.121 -8.117 -5.735 1.00 0.00 N ATOM 0 H LYS A 30 -1.872 -4.231 -3.359 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.078 -6.705 -1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.358 -5.912 -4.659 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.666 -7.559 -4.146 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.859 -6.008 -3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.581 -5.473 -4.821 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.289 -8.301 -4.919 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.669 -8.031 -3.873 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.194 -6.192 -5.890 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.385 -7.453 -6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.377 -8.504 -6.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.912 -8.898 -5.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.914 -7.557 -5.363 1.00 0.00 H new ATOM 408 N ASN A 31 0.236 -7.553 -1.665 1.00 0.00 N ATOM 409 CA ASN A 31 1.653 -7.916 -1.400 1.00 0.00 C ATOM 410 C ASN A 31 2.001 -9.237 -2.087 1.00 0.00 C ATOM 411 O ASN A 31 1.475 -10.277 -1.739 1.00 0.00 O ATOM 412 CB ASN A 31 1.736 -8.067 0.117 1.00 0.00 C ATOM 413 CG ASN A 31 3.190 -7.924 0.554 1.00 0.00 C ATOM 414 OD1 ASN A 31 4.011 -7.446 -0.199 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.544 -8.316 1.747 1.00 0.00 N ATOM 0 H ASN A 31 -0.455 -8.222 -1.325 1.00 0.00 H new ATOM 0 HA ASN A 31 2.350 -7.169 -1.780 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.121 -7.311 0.604 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.346 -9.039 0.420 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.514 -8.221 2.048 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.851 -8.718 2.378 1.00 0.00 H new ATOM 422 N HIS A 32 2.886 -9.219 -3.050 1.00 0.00 N ATOM 423 CA HIS A 32 3.252 -10.496 -3.725 1.00 0.00 C ATOM 424 C HIS A 32 4.470 -11.101 -3.020 1.00 0.00 C ATOM 425 O HIS A 32 4.630 -12.304 -2.964 1.00 0.00 O ATOM 426 CB HIS A 32 3.554 -10.119 -5.177 1.00 0.00 C ATOM 427 CG HIS A 32 2.355 -9.412 -5.755 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.269 -10.099 -6.279 1.00 0.00 N ATOM 429 CD2 HIS A 32 2.038 -8.079 -5.866 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.359 -9.187 -6.671 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.779 -7.942 -6.443 1.00 0.00 N ATOM 0 H HIS A 32 3.365 -8.386 -3.394 1.00 0.00 H new ATOM 0 HA HIS A 32 2.462 -11.246 -3.687 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.432 -9.474 -5.225 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.782 -11.012 -5.759 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.177 -11.112 -6.354 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.670 -7.262 -5.553 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.594 -9.434 -7.115 1.00 0.00 H new ATOM 439 N ILE A 33 5.308 -10.278 -2.443 1.00 0.00 N ATOM 440 CA ILE A 33 6.485 -10.825 -1.700 1.00 0.00 C ATOM 441 C ILE A 33 5.967 -11.654 -0.523 1.00 0.00 C ATOM 442 O ILE A 33 6.590 -12.600 -0.086 1.00 0.00 O ATOM 443 CB ILE A 33 7.303 -9.621 -1.191 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.380 -8.561 -0.572 1.00 0.00 C ATOM 445 CG2 ILE A 33 8.095 -9.008 -2.342 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.192 -7.667 0.367 1.00 0.00 C ATOM 0 H ILE A 33 5.231 -9.261 -2.453 1.00 0.00 H new ATOM 0 HA ILE A 33 7.108 -11.458 -2.331 1.00 0.00 H new ATOM 0 HB ILE A 33 7.993 -9.972 -0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.920 -7.960 -1.357 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.571 -9.043 -0.024 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.671 -8.158 -1.976 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.773 -9.755 -2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.408 -8.673 -3.119 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.539 -6.914 0.808 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.631 -8.274 1.159 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.986 -7.175 -0.195 1.00 0.00 H new ATOM 458 N ASP A 34 4.812 -11.302 -0.024 1.00 0.00 N ATOM 459 CA ASP A 34 4.213 -12.059 1.113 1.00 0.00 C ATOM 460 C ASP A 34 2.850 -12.641 0.703 1.00 0.00 C ATOM 461 O ASP A 34 2.259 -13.421 1.421 1.00 0.00 O ATOM 462 CB ASP A 34 4.042 -11.029 2.230 1.00 0.00 C ATOM 463 CG ASP A 34 4.281 -11.700 3.583 1.00 0.00 C ATOM 464 OD1 ASP A 34 5.434 -11.888 3.934 1.00 0.00 O ATOM 465 OD2 ASP A 34 3.306 -12.013 4.247 1.00 0.00 O ATOM 0 H ASP A 34 4.254 -10.516 -0.358 1.00 0.00 H new ATOM 0 HA ASP A 34 4.836 -12.897 1.425 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.743 -10.206 2.091 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.040 -10.602 2.196 1.00 0.00 H new ATOM 470 N GLN A 35 2.349 -12.269 -0.453 1.00 0.00 N ATOM 471 CA GLN A 35 1.030 -12.800 -0.920 1.00 0.00 C ATOM 472 C GLN A 35 -0.089 -12.426 0.057 1.00 0.00 C ATOM 473 O GLN A 35 -0.537 -13.241 0.838 1.00 0.00 O ATOM 474 CB GLN A 35 1.201 -14.321 -0.983 1.00 0.00 C ATOM 475 CG GLN A 35 0.969 -14.802 -2.417 1.00 0.00 C ATOM 476 CD GLN A 35 2.270 -14.677 -3.212 1.00 0.00 C ATOM 477 OE1 GLN A 35 3.342 -14.903 -2.685 1.00 0.00 O ATOM 478 NE2 GLN A 35 2.222 -14.327 -4.468 1.00 0.00 N ATOM 0 H GLN A 35 2.801 -11.617 -1.095 1.00 0.00 H new ATOM 0 HA GLN A 35 0.751 -12.381 -1.887 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.202 -14.599 -0.652 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.496 -14.805 -0.307 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.630 -15.838 -2.414 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.184 -14.211 -2.888 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.323 -14.137 -4.911 1.00 0.00 H new ATOM 0 HE22 GLN A 35 3.084 -14.243 -5.007 1.00 0.00 H new ATOM 487 N THR A 36 -0.553 -11.204 0.012 1.00 0.00 N ATOM 488 CA THR A 36 -1.654 -10.788 0.937 1.00 0.00 C ATOM 489 C THR A 36 -2.089 -9.345 0.647 1.00 0.00 C ATOM 490 O THR A 36 -1.272 -8.465 0.461 1.00 0.00 O ATOM 491 CB THR A 36 -1.077 -10.893 2.357 1.00 0.00 C ATOM 492 OG1 THR A 36 0.345 -10.936 2.308 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.605 -12.160 3.031 1.00 0.00 C ATOM 0 H THR A 36 -0.220 -10.477 -0.622 1.00 0.00 H new ATOM 0 HA THR A 36 -2.534 -11.419 0.812 1.00 0.00 H new ATOM 0 HB THR A 36 -1.385 -10.018 2.930 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.702 -11.001 3.218 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.195 -12.234 4.038 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.693 -12.118 3.084 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.304 -13.033 2.452 1.00 0.00 H new ATOM 501 N THR A 37 -3.374 -9.098 0.622 1.00 0.00 N ATOM 502 CA THR A 37 -3.871 -7.710 0.362 1.00 0.00 C ATOM 503 C THR A 37 -4.014 -6.971 1.697 1.00 0.00 C ATOM 504 O THR A 37 -4.556 -7.498 2.647 1.00 0.00 O ATOM 505 CB THR A 37 -5.241 -7.882 -0.316 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.180 -8.373 0.630 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.129 -8.866 -1.484 1.00 0.00 C ATOM 0 H THR A 37 -4.102 -9.797 0.770 1.00 0.00 H new ATOM 0 HA THR A 37 -3.193 -7.131 -0.266 1.00 0.00 H new ATOM 0 HB THR A 37 -5.575 -6.916 -0.695 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.913 -8.824 0.160 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.104 -8.981 -1.958 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.414 -8.485 -2.213 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.789 -9.833 -1.114 1.00 0.00 H new ATOM 515 N THR A 38 -3.519 -5.763 1.791 1.00 0.00 N ATOM 516 CA THR A 38 -3.626 -5.028 3.088 1.00 0.00 C ATOM 517 C THR A 38 -4.222 -3.627 2.894 1.00 0.00 C ATOM 518 O THR A 38 -4.237 -3.087 1.806 1.00 0.00 O ATOM 519 CB THR A 38 -2.185 -4.938 3.615 1.00 0.00 C ATOM 520 OG1 THR A 38 -2.209 -4.518 4.972 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.370 -3.934 2.786 1.00 0.00 C ATOM 0 H THR A 38 -3.052 -5.259 1.037 1.00 0.00 H new ATOM 0 HA THR A 38 -4.290 -5.541 3.784 1.00 0.00 H new ATOM 0 HB THR A 38 -1.718 -5.920 3.535 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.292 -4.461 5.313 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.352 -3.883 3.173 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.346 -4.256 1.745 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.832 -2.949 2.850 1.00 0.00 H new ATOM 529 N TRP A 39 -4.693 -3.035 3.958 1.00 0.00 N ATOM 530 CA TRP A 39 -5.270 -1.670 3.869 1.00 0.00 C ATOM 531 C TRP A 39 -4.156 -0.634 4.020 1.00 0.00 C ATOM 532 O TRP A 39 -4.042 0.291 3.240 1.00 0.00 O ATOM 533 CB TRP A 39 -6.246 -1.573 5.044 1.00 0.00 C ATOM 534 CG TRP A 39 -7.468 -2.385 4.759 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.997 -3.316 5.588 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.324 -2.353 3.583 1.00 0.00 C ATOM 537 NE1 TRP A 39 -9.125 -3.853 4.994 1.00 0.00 N ATOM 538 CE2 TRP A 39 -9.367 -3.293 3.757 1.00 0.00 C ATOM 539 CE3 TRP A 39 -8.295 -1.607 2.393 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -10.348 -3.484 2.784 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -9.279 -1.797 1.412 1.00 0.00 C ATOM 542 CH2 TRP A 39 -10.304 -2.734 1.606 1.00 0.00 C ATOM 0 H TRP A 39 -4.701 -3.445 4.892 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.764 -1.486 2.915 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.767 -1.929 5.956 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -6.522 -0.532 5.214 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -7.603 -3.594 6.554 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -9.707 -4.575 5.419 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -7.510 -0.883 2.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -11.136 -4.206 2.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -9.247 -1.218 0.501 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -11.058 -2.876 0.846 1.00 0.00 H new ATOM 553 N GLN A 40 -3.328 -0.787 5.018 1.00 0.00 N ATOM 554 CA GLN A 40 -2.214 0.182 5.221 1.00 0.00 C ATOM 555 C GLN A 40 -1.403 0.316 3.931 1.00 0.00 C ATOM 556 O GLN A 40 -1.427 -0.550 3.080 1.00 0.00 O ATOM 557 CB GLN A 40 -1.359 -0.423 6.336 1.00 0.00 C ATOM 558 CG GLN A 40 -2.109 -0.321 7.665 1.00 0.00 C ATOM 559 CD GLN A 40 -1.121 0.026 8.782 1.00 0.00 C ATOM 560 OE1 GLN A 40 0.064 -0.207 8.654 1.00 0.00 O ATOM 561 NE2 GLN A 40 -1.563 0.576 9.880 1.00 0.00 N ATOM 0 H GLN A 40 -3.375 -1.542 5.702 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.569 1.179 5.482 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.135 -1.466 6.112 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.406 0.101 6.403 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.884 0.443 7.600 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.609 -1.264 7.886 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.558 0.772 9.988 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.913 0.810 10.631 1.00 0.00 H new ATOM 570 N ASP A 41 -0.692 1.394 3.776 1.00 0.00 N ATOM 571 CA ASP A 41 0.109 1.579 2.532 1.00 0.00 C ATOM 572 C ASP A 41 1.577 1.209 2.793 1.00 0.00 C ATOM 573 O ASP A 41 2.105 1.498 3.848 1.00 0.00 O ATOM 574 CB ASP A 41 -0.023 3.065 2.183 1.00 0.00 C ATOM 575 CG ASP A 41 -1.505 3.463 2.161 1.00 0.00 C ATOM 576 OD1 ASP A 41 -2.137 3.376 3.202 1.00 0.00 O ATOM 577 OD2 ASP A 41 -1.979 3.853 1.110 1.00 0.00 O ATOM 0 H ASP A 41 -0.629 2.155 4.453 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.240 0.944 1.717 1.00 0.00 H new ATOM 0 HB2 ASP A 41 0.515 3.669 2.914 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.431 3.262 1.212 1.00 0.00 H new ATOM 582 N PRO A 42 2.189 0.571 1.824 1.00 0.00 N ATOM 583 CA PRO A 42 3.602 0.158 1.969 1.00 0.00 C ATOM 584 C PRO A 42 4.541 1.336 1.692 1.00 0.00 C ATOM 585 O PRO A 42 5.706 1.305 2.034 1.00 0.00 O ATOM 586 CB PRO A 42 3.767 -0.926 0.910 1.00 0.00 C ATOM 587 CG PRO A 42 2.728 -0.633 -0.129 1.00 0.00 C ATOM 588 CD PRO A 42 1.636 0.183 0.521 1.00 0.00 C ATOM 0 HA PRO A 42 3.843 -0.190 2.973 1.00 0.00 H new ATOM 0 HB2 PRO A 42 4.768 -0.905 0.480 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.624 -1.918 1.339 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.167 -0.086 -0.964 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.322 -1.560 -0.534 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.384 1.057 -0.079 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.721 -0.399 0.636 1.00 0.00 H new ATOM 596 N ARG A 43 4.048 2.375 1.071 1.00 0.00 N ATOM 597 CA ARG A 43 4.921 3.547 0.774 1.00 0.00 C ATOM 598 C ARG A 43 4.874 4.557 1.924 1.00 0.00 C ATOM 599 O ARG A 43 5.888 5.081 2.341 1.00 0.00 O ATOM 600 CB ARG A 43 4.342 4.165 -0.502 1.00 0.00 C ATOM 601 CG ARG A 43 4.568 3.225 -1.697 1.00 0.00 C ATOM 602 CD ARG A 43 6.052 2.838 -1.805 1.00 0.00 C ATOM 603 NE ARG A 43 6.807 4.125 -1.717 1.00 0.00 N ATOM 604 CZ ARG A 43 8.082 4.139 -1.401 1.00 0.00 C ATOM 605 NH1 ARG A 43 8.729 3.026 -1.155 1.00 0.00 N ATOM 606 NH2 ARG A 43 8.714 5.278 -1.333 1.00 0.00 N ATOM 0 H ARG A 43 3.081 2.462 0.758 1.00 0.00 H new ATOM 0 HA ARG A 43 5.964 3.256 0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.276 4.351 -0.373 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.813 5.129 -0.694 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.960 2.328 -1.582 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.245 3.713 -2.617 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.340 2.158 -1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.257 2.326 -2.745 1.00 0.00 H new ATOM 0 HE ARG A 43 6.326 5.004 -1.905 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.243 2.131 -1.208 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.719 3.055 -0.911 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.218 6.149 -1.524 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.704 5.298 -1.088 1.00 0.00 H new ATOM 620 N LYS A 44 3.708 4.841 2.437 1.00 0.00 N ATOM 621 CA LYS A 44 3.610 5.825 3.555 1.00 0.00 C ATOM 622 C LYS A 44 2.693 5.296 4.661 1.00 0.00 C ATOM 623 O LYS A 44 1.600 5.789 4.862 1.00 0.00 O ATOM 624 CB LYS A 44 3.015 7.083 2.920 1.00 0.00 C ATOM 625 CG LYS A 44 3.397 8.305 3.758 1.00 0.00 C ATOM 626 CD LYS A 44 3.248 9.570 2.909 1.00 0.00 C ATOM 627 CE LYS A 44 4.438 9.687 1.955 1.00 0.00 C ATOM 628 NZ LYS A 44 4.650 11.152 1.786 1.00 0.00 N ATOM 0 H LYS A 44 2.822 4.437 2.133 1.00 0.00 H new ATOM 0 HA LYS A 44 4.578 6.016 4.019 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.383 7.198 1.901 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.930 6.995 2.859 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.760 8.369 4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.423 8.210 4.112 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.317 9.534 2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.196 10.448 3.552 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.324 9.204 2.367 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.228 9.205 1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.451 11.315 1.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.792 11.583 1.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.854 11.582 2.711 1.00 0.00 H new ATOM 642 N ALA A 45 3.128 4.300 5.385 1.00 0.00 N ATOM 643 CA ALA A 45 2.282 3.746 6.483 1.00 0.00 C ATOM 644 C ALA A 45 3.037 2.642 7.227 1.00 0.00 C ATOM 645 O ALA A 45 3.534 1.706 6.634 1.00 0.00 O ATOM 646 CB ALA A 45 1.046 3.172 5.790 1.00 0.00 C ATOM 0 H ALA A 45 4.033 3.845 5.264 1.00 0.00 H new ATOM 0 HA ALA A 45 2.019 4.506 7.219 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.376 2.746 6.536 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.530 3.966 5.250 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.350 2.395 5.089 1.00 0.00 H new ATOM 652 N MET A 46 3.125 2.745 8.525 1.00 0.00 N ATOM 653 CA MET A 46 3.844 1.703 9.310 1.00 0.00 C ATOM 654 C MET A 46 3.561 1.883 10.804 1.00 0.00 C ATOM 655 O MET A 46 2.513 2.359 11.194 1.00 0.00 O ATOM 656 CB MET A 46 5.326 1.934 9.012 1.00 0.00 C ATOM 657 CG MET A 46 6.014 0.587 8.779 1.00 0.00 C ATOM 658 SD MET A 46 7.597 0.557 9.657 1.00 0.00 S ATOM 659 CE MET A 46 7.923 -1.213 9.477 1.00 0.00 C ATOM 0 H MET A 46 2.729 3.507 9.076 1.00 0.00 H new ATOM 0 HA MET A 46 3.529 0.693 9.045 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.437 2.568 8.132 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.798 2.457 9.844 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.376 -0.224 9.130 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.175 0.428 7.713 1.00 0.00 H new ATOM 0 HE1 MET A 46 8.871 -1.459 9.956 1.00 0.00 H new ATOM 0 HE2 MET A 46 7.120 -1.781 9.948 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.975 -1.468 8.418 1.00 0.00 H new ATOM 669 N LEU A 47 4.487 1.506 11.643 1.00 0.00 N ATOM 670 CA LEU A 47 4.266 1.657 13.110 1.00 0.00 C ATOM 671 C LEU A 47 4.668 3.064 13.562 1.00 0.00 C ATOM 672 O LEU A 47 5.420 3.235 14.501 1.00 0.00 O ATOM 673 CB LEU A 47 5.171 0.608 13.757 1.00 0.00 C ATOM 674 CG LEU A 47 4.544 0.135 15.070 1.00 0.00 C ATOM 675 CD1 LEU A 47 4.085 -1.318 14.921 1.00 0.00 C ATOM 676 CD2 LEU A 47 5.579 0.230 16.193 1.00 0.00 C ATOM 0 H LEU A 47 5.385 1.101 11.377 1.00 0.00 H new ATOM 0 HA LEU A 47 3.221 1.520 13.387 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.308 -0.237 13.082 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.159 1.030 13.944 1.00 0.00 H new ATOM 0 HG LEU A 47 3.687 0.764 15.311 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.638 -1.656 15.856 1.00 0.00 H new ATOM 0 HD12 LEU A 47 3.348 -1.387 14.121 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.942 -1.947 14.680 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.133 -0.107 17.129 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.436 -0.399 15.952 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.907 1.264 16.299 1.00 0.00 H new ATOM 688 N SER A 48 4.171 4.074 12.900 1.00 0.00 N ATOM 689 CA SER A 48 4.525 5.468 13.293 1.00 0.00 C ATOM 690 C SER A 48 3.390 6.094 14.108 1.00 0.00 C ATOM 691 O SER A 48 2.502 6.727 13.571 1.00 0.00 O ATOM 692 CB SER A 48 4.711 6.216 11.972 1.00 0.00 C ATOM 693 OG SER A 48 6.043 6.037 11.511 1.00 0.00 O ATOM 0 H SER A 48 3.536 3.994 12.106 1.00 0.00 H new ATOM 0 HA SER A 48 5.420 5.507 13.914 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.005 5.845 11.229 1.00 0.00 H new ATOM 0 HB3 SER A 48 4.502 7.277 12.110 1.00 0.00 H new ATOM 0 HG SER A 48 6.163 6.514 10.664 1.00 0.00 H new ATOM 699 N GLN A 49 3.411 5.921 15.402 1.00 0.00 N ATOM 700 CA GLN A 49 2.333 6.506 16.250 1.00 0.00 C ATOM 701 C GLN A 49 2.736 7.904 16.729 1.00 0.00 C ATOM 702 O GLN A 49 3.830 8.112 17.214 1.00 0.00 O ATOM 703 CB GLN A 49 2.201 5.551 17.436 1.00 0.00 C ATOM 704 CG GLN A 49 0.758 5.569 17.947 1.00 0.00 C ATOM 705 CD GLN A 49 0.368 4.169 18.424 1.00 0.00 C ATOM 706 OE1 GLN A 49 -0.545 3.567 17.895 1.00 0.00 O ATOM 707 NE2 GLN A 49 1.026 3.621 19.408 1.00 0.00 N ATOM 0 H GLN A 49 4.127 5.400 15.908 1.00 0.00 H new ATOM 0 HA GLN A 49 1.394 6.615 15.707 1.00 0.00 H new ATOM 0 HB2 GLN A 49 2.479 4.541 17.136 1.00 0.00 H new ATOM 0 HB3 GLN A 49 2.884 5.847 18.232 1.00 0.00 H new ATOM 0 HG2 GLN A 49 0.659 6.284 18.764 1.00 0.00 H new ATOM 0 HG3 GLN A 49 0.084 5.896 17.155 1.00 0.00 H new ATOM 0 HE21 GLN A 49 1.793 4.126 19.853 1.00 0.00 H new ATOM 0 HE22 GLN A 49 0.774 2.688 19.733 1.00 0.00 H new ATOM 716 N MET A 50 1.860 8.862 16.597 1.00 0.00 N ATOM 717 CA MET A 50 2.194 10.244 17.044 1.00 0.00 C ATOM 718 C MET A 50 2.363 10.281 18.566 1.00 0.00 C ATOM 719 O MET A 50 3.449 10.609 19.013 1.00 0.00 O ATOM 720 CB MET A 50 1.000 11.098 16.616 1.00 0.00 C ATOM 721 CG MET A 50 1.171 11.519 15.155 1.00 0.00 C ATOM 722 SD MET A 50 0.334 13.100 14.881 1.00 0.00 S ATOM 723 CE MET A 50 -1.179 12.431 14.145 1.00 0.00 C ATOM 724 OXT MET A 50 1.402 9.982 19.256 1.00 0.00 O ATOM 0 H MET A 50 0.928 8.748 16.199 1.00 0.00 H new ATOM 0 HA MET A 50 3.128 10.604 16.612 1.00 0.00 H new ATOM 0 HB2 MET A 50 0.075 10.535 16.737 1.00 0.00 H new ATOM 0 HB3 MET A 50 0.923 11.979 17.253 1.00 0.00 H new ATOM 0 HG2 MET A 50 2.230 11.609 14.913 1.00 0.00 H new ATOM 0 HG3 MET A 50 0.757 10.757 14.495 1.00 0.00 H new ATOM 0 HE1 MET A 50 -1.854 13.249 13.893 1.00 0.00 H new ATOM 0 HE2 MET A 50 -0.929 11.875 13.241 1.00 0.00 H new ATOM 0 HE3 MET A 50 -1.666 11.765 14.857 1.00 0.00 H new TER 734 MET A 50 ATOM 735 N GLY P 51 -16.503 -5.709 10.464 1.00 0.00 N ATOM 736 CA GLY P 51 -15.178 -5.194 10.014 1.00 0.00 C ATOM 737 C GLY P 51 -14.924 -5.629 8.570 1.00 0.00 C ATOM 738 O GLY P 51 -14.401 -6.695 8.315 1.00 0.00 O ATOM 0 HA2 GLY P 51 -15.155 -4.107 10.087 1.00 0.00 H new ATOM 0 HA3 GLY P 51 -14.389 -5.574 10.663 1.00 0.00 H new ATOM 744 N THR P 52 -15.291 -4.809 7.621 1.00 0.00 N ATOM 745 CA THR P 52 -15.071 -5.173 6.191 1.00 0.00 C ATOM 746 C THR P 52 -13.610 -5.590 5.963 1.00 0.00 C ATOM 747 O THR P 52 -12.725 -4.758 5.980 1.00 0.00 O ATOM 748 CB THR P 52 -15.389 -3.897 5.408 1.00 0.00 C ATOM 749 OG1 THR P 52 -14.976 -2.767 6.162 1.00 0.00 O ATOM 750 CG2 THR P 52 -16.893 -3.818 5.148 1.00 0.00 C ATOM 0 H THR P 52 -15.734 -3.903 7.775 1.00 0.00 H new ATOM 0 HA THR P 52 -15.692 -6.013 5.880 1.00 0.00 H new ATOM 0 HB THR P 52 -14.859 -3.912 4.456 1.00 0.00 H new ATOM 0 HG1 THR P 52 -14.049 -2.891 6.456 1.00 0.00 H new ATOM 0 HG21 THR P 52 -17.119 -2.909 4.590 1.00 0.00 H new ATOM 0 HG22 THR P 52 -17.208 -4.686 4.569 1.00 0.00 H new ATOM 0 HG23 THR P 52 -17.426 -3.802 6.099 1.00 0.00 H new ATOM 758 N PRO P 53 -13.399 -6.870 5.758 1.00 0.00 N ATOM 759 CA PRO P 53 -12.022 -7.378 5.529 1.00 0.00 C ATOM 760 C PRO P 53 -11.525 -6.968 4.136 1.00 0.00 C ATOM 761 O PRO P 53 -12.285 -6.461 3.336 1.00 0.00 O ATOM 762 CB PRO P 53 -12.176 -8.893 5.626 1.00 0.00 C ATOM 763 CG PRO P 53 -13.608 -9.158 5.285 1.00 0.00 C ATOM 764 CD PRO P 53 -14.396 -7.951 5.721 1.00 0.00 C ATOM 0 HA PRO P 53 -11.296 -6.983 6.240 1.00 0.00 H new ATOM 0 HB2 PRO P 53 -11.505 -9.403 4.935 1.00 0.00 H new ATOM 0 HB3 PRO P 53 -11.936 -9.251 6.627 1.00 0.00 H new ATOM 0 HG2 PRO P 53 -13.724 -9.328 4.215 1.00 0.00 H new ATOM 0 HG3 PRO P 53 -13.965 -10.055 5.791 1.00 0.00 H new ATOM 0 HD2 PRO P 53 -15.202 -7.727 5.022 1.00 0.00 H new ATOM 0 HD3 PRO P 53 -14.854 -8.105 6.698 1.00 0.00 H new ATOM 772 N PRO P 54 -10.258 -7.203 3.889 1.00 0.00 N ATOM 773 CA PRO P 54 -9.666 -6.850 2.574 1.00 0.00 C ATOM 774 C PRO P 54 -10.205 -7.771 1.471 1.00 0.00 C ATOM 775 O PRO P 54 -10.894 -8.732 1.752 1.00 0.00 O ATOM 776 CB PRO P 54 -8.169 -7.066 2.784 1.00 0.00 C ATOM 777 CG PRO P 54 -8.080 -8.057 3.900 1.00 0.00 C ATOM 778 CD PRO P 54 -9.267 -7.810 4.791 1.00 0.00 C ATOM 0 HA PRO P 54 -9.905 -5.834 2.258 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.693 -7.445 1.879 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -7.667 -6.134 3.042 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -8.091 -9.076 3.514 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -7.149 -7.935 4.453 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -9.639 -8.736 5.229 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -9.016 -7.144 5.617 1.00 0.00 H new ATOM 786 N PRO P 55 -9.873 -7.447 0.244 1.00 0.00 N ATOM 787 CA PRO P 55 -10.336 -8.262 -0.909 1.00 0.00 C ATOM 788 C PRO P 55 -9.602 -9.608 -0.951 1.00 0.00 C ATOM 789 O PRO P 55 -8.563 -9.761 -0.340 1.00 0.00 O ATOM 790 CB PRO P 55 -9.970 -7.410 -2.123 1.00 0.00 C ATOM 791 CG PRO P 55 -8.846 -6.542 -1.662 1.00 0.00 C ATOM 792 CD PRO P 55 -9.046 -6.309 -0.187 1.00 0.00 C ATOM 0 HA PRO P 55 -11.399 -8.498 -0.861 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.668 -8.032 -2.965 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -10.819 -6.813 -2.456 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -7.886 -7.022 -1.850 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -8.841 -5.597 -2.205 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -8.095 -6.282 0.345 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -9.545 -5.359 0.003 1.00 0.00 H new ATOM 800 N PRO P 56 -10.163 -10.541 -1.682 1.00 0.00 N ATOM 801 CA PRO P 56 -9.537 -11.880 -1.803 1.00 0.00 C ATOM 802 C PRO P 56 -8.281 -11.787 -2.671 1.00 0.00 C ATOM 803 O PRO P 56 -8.353 -11.576 -3.866 1.00 0.00 O ATOM 804 CB PRO P 56 -10.612 -12.722 -2.484 1.00 0.00 C ATOM 805 CG PRO P 56 -11.460 -11.739 -3.225 1.00 0.00 C ATOM 806 CD PRO P 56 -11.413 -10.446 -2.454 1.00 0.00 C ATOM 0 HA PRO P 56 -9.224 -12.302 -0.848 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -10.171 -13.453 -3.162 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -11.199 -13.279 -1.754 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -11.088 -11.597 -4.240 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -12.485 -12.100 -3.309 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -11.407 -9.583 -3.120 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -12.279 -10.338 -1.801 1.00 0.00 H new ATOM 814 N TYR P 57 -7.127 -11.931 -2.079 1.00 0.00 N ATOM 815 CA TYR P 57 -5.865 -11.838 -2.867 1.00 0.00 C ATOM 816 C TYR P 57 -5.930 -12.733 -4.109 1.00 0.00 C ATOM 817 O TYR P 57 -6.694 -13.675 -4.172 1.00 0.00 O ATOM 818 CB TYR P 57 -4.767 -12.320 -1.919 1.00 0.00 C ATOM 819 CG TYR P 57 -3.423 -12.016 -2.528 1.00 0.00 C ATOM 820 CD1 TYR P 57 -2.887 -12.865 -3.504 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.713 -10.882 -2.122 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.641 -12.577 -4.071 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.467 -10.594 -2.689 1.00 0.00 C ATOM 824 CZ TYR P 57 -0.932 -11.443 -3.664 1.00 0.00 C ATOM 825 OH TYR P 57 0.298 -11.162 -4.219 1.00 0.00 O ATOM 0 H TYR P 57 -7.003 -12.109 -1.082 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.685 -10.824 -3.224 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.862 -11.827 -0.952 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -4.866 -13.391 -1.742 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.435 -13.741 -3.819 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -3.127 -10.227 -1.369 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.226 -13.231 -4.824 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.919 -9.718 -2.375 1.00 0.00 H new ATOM 0 HH TYR P 57 0.205 -11.066 -5.190 1.00 0.00 H new ATOM 835 N THR P 58 -5.131 -12.439 -5.098 1.00 0.00 N ATOM 836 CA THR P 58 -5.138 -13.262 -6.340 1.00 0.00 C ATOM 837 C THR P 58 -3.860 -13.005 -7.144 1.00 0.00 C ATOM 838 O THR P 58 -2.816 -12.720 -6.593 1.00 0.00 O ATOM 839 CB THR P 58 -6.370 -12.794 -7.118 1.00 0.00 C ATOM 840 OG1 THR P 58 -6.432 -13.481 -8.361 1.00 0.00 O ATOM 841 CG2 THR P 58 -6.277 -11.289 -7.367 1.00 0.00 C ATOM 0 H THR P 58 -4.471 -11.661 -5.099 1.00 0.00 H new ATOM 0 HA THR P 58 -5.174 -14.331 -6.132 1.00 0.00 H new ATOM 0 HB THR P 58 -7.269 -13.008 -6.540 1.00 0.00 H new ATOM 0 HG1 THR P 58 -7.221 -13.184 -8.860 1.00 0.00 H new ATOM 0 HG21 THR P 58 -7.155 -10.957 -7.921 1.00 0.00 H new ATOM 0 HG22 THR P 58 -6.230 -10.764 -6.413 1.00 0.00 H new ATOM 0 HG23 THR P 58 -5.379 -11.071 -7.945 1.00 0.00 H new ATOM 849 N VAL P 59 -3.932 -13.102 -8.445 1.00 0.00 N ATOM 850 CA VAL P 59 -2.718 -12.861 -9.276 1.00 0.00 C ATOM 851 C VAL P 59 -3.119 -12.588 -10.729 1.00 0.00 C ATOM 852 O VAL P 59 -4.243 -12.820 -11.127 1.00 0.00 O ATOM 853 CB VAL P 59 -1.906 -14.152 -9.178 1.00 0.00 C ATOM 854 CG1 VAL P 59 -2.745 -15.324 -9.691 1.00 0.00 C ATOM 855 CG2 VAL P 59 -0.638 -14.023 -10.024 1.00 0.00 C ATOM 0 H VAL P 59 -4.777 -13.337 -8.966 1.00 0.00 H new ATOM 0 HA VAL P 59 -2.149 -11.996 -8.935 1.00 0.00 H new ATOM 0 HB VAL P 59 -1.632 -14.330 -8.138 1.00 0.00 H new ATOM 0 HG11 VAL P 59 -2.165 -16.245 -9.621 1.00 0.00 H new ATOM 0 HG12 VAL P 59 -3.648 -15.417 -9.087 1.00 0.00 H new ATOM 0 HG13 VAL P 59 -3.020 -15.147 -10.731 1.00 0.00 H new ATOM 0 HG21 VAL P 59 -0.059 -14.944 -9.954 1.00 0.00 H new ATOM 0 HG22 VAL P 59 -0.911 -13.844 -11.064 1.00 0.00 H new ATOM 0 HG23 VAL P 59 -0.039 -13.189 -9.658 1.00 0.00 H new ATOM 865 N GLY P 60 -2.207 -12.098 -11.524 1.00 0.00 N ATOM 866 CA GLY P 60 -2.536 -11.811 -12.949 1.00 0.00 C ATOM 867 C GLY P 60 -1.379 -12.266 -13.840 1.00 0.00 C ATOM 868 O GLY P 60 -0.241 -12.094 -13.436 1.00 0.00 O ATOM 869 OXT GLY P 60 -1.651 -12.778 -14.914 1.00 0.00 O ATOM 0 H GLY P 60 -1.249 -11.884 -11.248 1.00 0.00 H new ATOM 0 HA2 GLY P 60 -3.453 -12.328 -13.233 1.00 0.00 H new ATOM 0 HA3 GLY P 60 -2.716 -10.745 -13.084 1.00 0.00 H new TER 873 GLY P 60