USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 492 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 38 GLN : amide:sc= -0.815 K(o=-0.99,f=-4.5!) USER MOD Set 1.2: A 49 TYR OH : rot -30:sc= 0.00315 USER MOD Set 1.3: A 70 GLN : amide:sc= -0.181 K(o=-0.99,f=-1.9) USER MOD Set 2.1: A 37 CYS SG : rot -82:sc= -2.86! USER MOD Set 2.2: A 40 CYS SG : rot 65:sc= -1.73! USER MOD Set 3.1: A 15 GLN : amide:sc= 0.935 K(o=1.7,f=0.18) USER MOD Set 3.2: A 18 SER OG : rot -138:sc= 0.804 USER MOD Set 4.1: A 16 LYS NZ :NH3+ -125:sc= 3.44 (180deg=-0.401) USER MOD Set 4.2: A 17 SER OG : rot 90:sc= 1.47 USER MOD Set 4.3: A 26 THR OG1 : rot -26:sc= 2.14 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.794! C(o=-0.79!,f=-4.2!) USER MOD Single : A 24 GLN : amide:sc= -0.566 K(o=-0.57,f=-4!) USER MOD Single : A 25 ASN : amide:sc= -1.48 K(o=-1.5,f=-9.9!) USER MOD Single : A 29 GLN : amide:sc= -0.158 X(o=-0.16,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.003 K(o=-0.003,f=-1.2) USER MOD Single : A 35 TYR OH : rot 147:sc= -2.15! USER MOD Single : A 36 HIS : no HD1:sc= -34.1! C(o=-34!,f=-41!) USER MOD Single : A 44 SER OG : rot 121:sc= 0.358 USER MOD Single : A 53 SER OG : rot 160:sc= -0.0612 USER MOD Single : A 56 LYS NZ :NH3+ 150:sc=-0.000614 (180deg=-1.49) USER MOD Single : A 57 LYS NZ :NH3+ -149:sc= 1.16 (180deg=0.458) USER MOD Single : A 58 ASN : amide:sc= 0.276 K(o=0.28,f=-0.59) USER MOD Single : A 72 GLN : amide:sc= 0.919 K(o=0.92,f=0) USER MOD Single : A 73 TYR OH : rot -7:sc= 0.944 USER MOD ----------------------------------------------------------------- ATOM 37 N ASP A 3 62.633 -8.033 3.273 1.00 0.00 N ATOM 38 CA ASP A 3 61.547 -7.096 2.877 1.00 0.00 C ATOM 39 C ASP A 3 60.691 -7.741 1.749 1.00 0.00 C ATOM 40 O ASP A 3 60.827 -8.924 1.450 1.00 0.00 O ATOM 41 CB ASP A 3 62.212 -5.794 2.394 1.00 0.00 C ATOM 42 CG ASP A 3 61.343 -4.590 2.742 1.00 0.00 C ATOM 43 OD1 ASP A 3 61.442 -4.107 3.860 1.00 0.00 O ATOM 44 OD2 ASP A 3 60.593 -4.173 1.880 1.00 0.00 O ATOM 0 HA ASP A 3 60.884 -6.881 3.715 1.00 0.00 H new ATOM 0 HB2 ASP A 3 63.194 -5.687 2.856 1.00 0.00 H new ATOM 0 HB3 ASP A 3 62.369 -5.837 1.316 1.00 0.00 H new ATOM 49 N ARG A 4 59.829 -6.959 1.129 1.00 0.00 N ATOM 50 CA ARG A 4 58.932 -7.423 -0.007 1.00 0.00 C ATOM 51 C ARG A 4 57.802 -8.377 0.466 1.00 0.00 C ATOM 52 O ARG A 4 56.646 -8.162 0.145 1.00 0.00 O ATOM 53 CB ARG A 4 59.760 -8.117 -1.105 1.00 0.00 C ATOM 54 CG ARG A 4 60.924 -7.223 -1.549 1.00 0.00 C ATOM 55 CD ARG A 4 61.005 -7.184 -3.077 1.00 0.00 C ATOM 56 NE ARG A 4 62.396 -7.586 -3.492 1.00 0.00 N ATOM 57 CZ ARG A 4 62.784 -7.523 -4.727 1.00 0.00 C ATOM 58 NH1 ARG A 4 62.155 -8.176 -5.655 1.00 0.00 N ATOM 59 NH2 ARG A 4 63.818 -6.798 -5.022 1.00 0.00 N ATOM 0 H ARG A 4 59.701 -5.976 1.370 1.00 0.00 H new ATOM 0 HA ARG A 4 58.460 -6.526 -0.408 1.00 0.00 H new ATOM 0 HB2 ARG A 4 60.145 -9.066 -0.732 1.00 0.00 H new ATOM 0 HB3 ARG A 4 59.123 -8.345 -1.959 1.00 0.00 H new ATOM 0 HG2 ARG A 4 60.787 -6.215 -1.159 1.00 0.00 H new ATOM 0 HG3 ARG A 4 61.860 -7.600 -1.137 1.00 0.00 H new ATOM 0 HD2 ARG A 4 60.269 -7.860 -3.513 1.00 0.00 H new ATOM 0 HD3 ARG A 4 60.775 -6.184 -3.443 1.00 0.00 H new ATOM 0 HE ARG A 4 63.050 -7.917 -2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 4 61.345 -8.748 -5.416 1.00 0.00 H new ATOM 0 HH12 ARG A 4 62.471 -8.118 -6.623 1.00 0.00 H new ATOM 0 HH21 ARG A 4 64.311 -6.290 -4.288 1.00 0.00 H new ATOM 0 HH22 ARG A 4 64.138 -6.736 -5.988 1.00 0.00 H new ATOM 73 N ARG A 5 58.124 -9.430 1.199 1.00 0.00 N ATOM 74 CA ARG A 5 57.087 -10.411 1.680 1.00 0.00 C ATOM 75 C ARG A 5 57.188 -10.569 3.214 1.00 0.00 C ATOM 76 O ARG A 5 57.106 -11.662 3.752 1.00 0.00 O ATOM 77 CB ARG A 5 57.278 -11.777 0.970 1.00 0.00 C ATOM 78 CG ARG A 5 58.761 -12.137 0.793 1.00 0.00 C ATOM 79 CD ARG A 5 59.202 -11.698 -0.607 1.00 0.00 C ATOM 80 NE ARG A 5 60.479 -12.374 -1.001 1.00 0.00 N ATOM 81 CZ ARG A 5 61.475 -12.497 -0.172 1.00 0.00 C ATOM 82 NH1 ARG A 5 62.155 -11.448 0.179 1.00 0.00 N ATOM 83 NH2 ARG A 5 61.771 -13.662 0.317 1.00 0.00 N ATOM 0 H ARG A 5 59.077 -9.652 1.487 1.00 0.00 H new ATOM 0 HA ARG A 5 56.093 -10.035 1.436 1.00 0.00 H new ATOM 0 HB2 ARG A 5 56.783 -12.557 1.548 1.00 0.00 H new ATOM 0 HB3 ARG A 5 56.794 -11.748 -0.006 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.365 -11.642 1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 5 58.908 -13.210 0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 5 58.422 -11.936 -1.330 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.337 -10.617 -0.628 1.00 0.00 H new ATOM 0 HE ARG A 5 60.571 -12.748 -1.945 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.908 -10.532 -0.195 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.936 -11.540 0.828 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.223 -14.481 0.052 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.551 -13.759 0.967 1.00 0.00 H new ATOM 97 N ILE A 6 57.346 -9.467 3.910 1.00 0.00 N ATOM 98 CA ILE A 6 57.444 -9.500 5.418 1.00 0.00 C ATOM 99 C ILE A 6 56.023 -9.649 6.027 1.00 0.00 C ATOM 100 O ILE A 6 55.817 -10.482 6.891 1.00 0.00 O ATOM 101 CB ILE A 6 58.133 -8.229 6.006 1.00 0.00 C ATOM 102 CG1 ILE A 6 58.867 -7.373 4.948 1.00 0.00 C ATOM 103 CG2 ILE A 6 59.146 -8.667 7.041 1.00 0.00 C ATOM 104 CD1 ILE A 6 57.944 -6.249 4.455 1.00 0.00 C ATOM 0 H ILE A 6 57.413 -8.535 3.500 1.00 0.00 H new ATOM 0 HA ILE A 6 58.066 -10.355 5.682 1.00 0.00 H new ATOM 0 HB ILE A 6 57.342 -7.610 6.430 1.00 0.00 H new ATOM 0 HG12 ILE A 6 59.775 -6.949 5.377 1.00 0.00 H new ATOM 0 HG13 ILE A 6 59.173 -7.999 4.109 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.638 -7.790 7.463 1.00 0.00 H new ATOM 0 HG22 ILE A 6 58.641 -9.217 7.835 1.00 0.00 H new ATOM 0 HG23 ILE A 6 59.891 -9.310 6.572 1.00 0.00 H new ATOM 0 HD11 ILE A 6 58.467 -5.649 3.710 1.00 0.00 H new ATOM 0 HD12 ILE A 6 57.049 -6.683 4.009 1.00 0.00 H new ATOM 0 HD13 ILE A 6 57.660 -5.616 5.296 1.00 0.00 H new ATOM 116 N PRO A 7 55.075 -8.854 5.527 1.00 0.00 N ATOM 117 CA PRO A 7 53.662 -8.949 6.025 1.00 0.00 C ATOM 118 C PRO A 7 52.813 -9.930 5.170 1.00 0.00 C ATOM 119 O PRO A 7 51.613 -9.759 5.028 1.00 0.00 O ATOM 120 CB PRO A 7 53.134 -7.509 5.876 1.00 0.00 C ATOM 121 CG PRO A 7 54.028 -6.846 4.837 1.00 0.00 C ATOM 122 CD PRO A 7 55.373 -7.497 5.028 1.00 0.00 C ATOM 0 HA PRO A 7 53.608 -9.331 7.045 1.00 0.00 H new ATOM 0 HB2 PRO A 7 52.092 -7.506 5.555 1.00 0.00 H new ATOM 0 HB3 PRO A 7 53.177 -6.976 6.826 1.00 0.00 H new ATOM 0 HG2 PRO A 7 53.649 -7.006 3.827 1.00 0.00 H new ATOM 0 HG3 PRO A 7 54.083 -5.768 4.990 1.00 0.00 H new ATOM 0 HD2 PRO A 7 55.930 -7.535 4.092 1.00 0.00 H new ATOM 0 HD3 PRO A 7 55.983 -6.940 5.739 1.00 0.00 H new ATOM 130 N GLY A 8 53.434 -10.945 4.597 1.00 0.00 N ATOM 131 CA GLY A 8 52.693 -11.942 3.730 1.00 0.00 C ATOM 132 C GLY A 8 52.115 -11.259 2.466 1.00 0.00 C ATOM 133 O GLY A 8 51.164 -11.747 1.887 1.00 0.00 O ATOM 0 H GLY A 8 54.433 -11.129 4.692 1.00 0.00 H new ATOM 0 HA2 GLY A 8 53.368 -12.746 3.436 1.00 0.00 H new ATOM 0 HA3 GLY A 8 51.885 -12.397 4.303 1.00 0.00 H new ATOM 137 N THR A 9 52.678 -10.135 2.047 1.00 0.00 N ATOM 138 CA THR A 9 52.170 -9.396 0.835 1.00 0.00 C ATOM 139 C THR A 9 52.785 -9.953 -0.460 1.00 0.00 C ATOM 140 O THR A 9 52.164 -9.889 -1.504 1.00 0.00 O ATOM 141 CB THR A 9 52.518 -7.906 0.952 1.00 0.00 C ATOM 142 OG1 THR A 9 53.923 -7.747 1.132 1.00 0.00 O ATOM 143 CG2 THR A 9 51.795 -7.317 2.152 1.00 0.00 C ATOM 0 H THR A 9 53.478 -9.696 2.502 1.00 0.00 H new ATOM 0 HA THR A 9 51.089 -9.529 0.792 1.00 0.00 H new ATOM 0 HB THR A 9 52.211 -7.394 0.040 1.00 0.00 H new ATOM 0 HG1 THR A 9 54.138 -6.794 1.204 1.00 0.00 H new ATOM 0 HG21 THR A 9 52.039 -6.258 2.240 1.00 0.00 H new ATOM 0 HG22 THR A 9 50.719 -7.432 2.021 1.00 0.00 H new ATOM 0 HG23 THR A 9 52.108 -7.838 3.057 1.00 0.00 H new ATOM 151 N ALA A 10 54.003 -10.478 -0.393 1.00 0.00 N ATOM 152 CA ALA A 10 54.709 -11.049 -1.601 1.00 0.00 C ATOM 153 C ALA A 10 54.815 -9.974 -2.705 1.00 0.00 C ATOM 154 O ALA A 10 54.150 -10.048 -3.731 1.00 0.00 O ATOM 155 CB ALA A 10 53.944 -12.289 -2.088 1.00 0.00 C ATOM 0 H ALA A 10 54.545 -10.534 0.469 1.00 0.00 H new ATOM 0 HA ALA A 10 55.723 -11.351 -1.338 1.00 0.00 H new ATOM 0 HB1 ALA A 10 54.447 -12.708 -2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 10 53.915 -13.034 -1.293 1.00 0.00 H new ATOM 0 HB3 ALA A 10 52.926 -12.006 -2.357 1.00 0.00 H new ATOM 161 N GLU A 11 55.639 -8.959 -2.465 1.00 0.00 N ATOM 162 CA GLU A 11 55.820 -7.823 -3.436 1.00 0.00 C ATOM 163 C GLU A 11 54.434 -7.207 -3.781 1.00 0.00 C ATOM 164 O GLU A 11 54.135 -6.918 -4.929 1.00 0.00 O ATOM 165 CB GLU A 11 56.550 -8.345 -4.692 1.00 0.00 C ATOM 166 CG GLU A 11 58.074 -8.172 -4.515 1.00 0.00 C ATOM 167 CD GLU A 11 58.756 -9.509 -4.164 1.00 0.00 C ATOM 168 OE1 GLU A 11 58.328 -10.161 -3.221 1.00 0.00 O ATOM 169 OE2 GLU A 11 59.732 -9.833 -4.820 1.00 0.00 O ATOM 0 H GLU A 11 56.201 -8.876 -1.618 1.00 0.00 H new ATOM 0 HA GLU A 11 56.429 -7.035 -2.994 1.00 0.00 H new ATOM 0 HB2 GLU A 11 56.310 -9.396 -4.854 1.00 0.00 H new ATOM 0 HB3 GLU A 11 56.212 -7.801 -5.574 1.00 0.00 H new ATOM 0 HG2 GLU A 11 58.505 -7.772 -5.433 1.00 0.00 H new ATOM 0 HG3 GLU A 11 58.270 -7.444 -3.727 1.00 0.00 H new ATOM 176 N GLU A 12 53.585 -7.026 -2.763 1.00 0.00 N ATOM 177 CA GLU A 12 52.198 -6.460 -2.945 1.00 0.00 C ATOM 178 C GLU A 12 51.454 -7.194 -4.095 1.00 0.00 C ATOM 179 O GLU A 12 50.970 -6.580 -5.036 1.00 0.00 O ATOM 180 CB GLU A 12 52.281 -4.940 -3.200 1.00 0.00 C ATOM 181 CG GLU A 12 52.501 -4.186 -1.868 1.00 0.00 C ATOM 182 CD GLU A 12 51.253 -4.268 -0.976 1.00 0.00 C ATOM 183 OE1 GLU A 12 50.395 -3.413 -1.104 1.00 0.00 O ATOM 184 OE2 GLU A 12 51.183 -5.181 -0.174 1.00 0.00 O ATOM 0 H GLU A 12 53.813 -7.256 -1.796 1.00 0.00 H new ATOM 0 HA GLU A 12 51.623 -6.620 -2.033 1.00 0.00 H new ATOM 0 HB2 GLU A 12 53.098 -4.723 -3.888 1.00 0.00 H new ATOM 0 HB3 GLU A 12 51.364 -4.593 -3.675 1.00 0.00 H new ATOM 0 HG2 GLU A 12 53.356 -4.611 -1.343 1.00 0.00 H new ATOM 0 HG3 GLU A 12 52.739 -3.142 -2.072 1.00 0.00 H new ATOM 191 N ASN A 13 51.366 -8.520 -4.008 1.00 0.00 N ATOM 192 CA ASN A 13 50.663 -9.341 -5.076 1.00 0.00 C ATOM 193 C ASN A 13 49.206 -8.871 -5.307 1.00 0.00 C ATOM 194 O ASN A 13 48.680 -8.962 -6.402 1.00 0.00 O ATOM 195 CB ASN A 13 50.733 -10.847 -4.717 1.00 0.00 C ATOM 196 CG ASN A 13 49.666 -11.252 -3.695 1.00 0.00 C ATOM 197 OD1 ASN A 13 48.747 -11.962 -4.027 1.00 0.00 O ATOM 198 ND2 ASN A 13 49.749 -10.850 -2.466 1.00 0.00 N ATOM 0 H ASN A 13 51.753 -9.068 -3.240 1.00 0.00 H new ATOM 0 HA ASN A 13 51.184 -9.187 -6.021 1.00 0.00 H new ATOM 0 HB2 ASN A 13 50.609 -11.440 -5.623 1.00 0.00 H new ATOM 0 HB3 ASN A 13 51.721 -11.077 -4.318 1.00 0.00 H new ATOM 0 HD21 ASN A 13 49.042 -11.133 -1.788 1.00 0.00 H new ATOM 0 HD22 ASN A 13 50.522 -10.250 -2.177 1.00 0.00 H new ATOM 205 N LEU A 14 48.601 -8.335 -4.288 1.00 0.00 N ATOM 206 CA LEU A 14 47.202 -7.779 -4.385 1.00 0.00 C ATOM 207 C LEU A 14 47.115 -6.446 -3.601 1.00 0.00 C ATOM 208 O LEU A 14 46.671 -5.451 -4.143 1.00 0.00 O ATOM 209 CB LEU A 14 46.133 -8.792 -3.888 1.00 0.00 C ATOM 210 CG LEU A 14 46.533 -9.486 -2.567 1.00 0.00 C ATOM 211 CD1 LEU A 14 45.724 -8.910 -1.401 1.00 0.00 C ATOM 212 CD2 LEU A 14 46.223 -10.979 -2.677 1.00 0.00 C ATOM 0 H LEU A 14 49.020 -8.251 -3.362 1.00 0.00 H new ATOM 0 HA LEU A 14 46.985 -7.590 -5.436 1.00 0.00 H new ATOM 0 HB2 LEU A 14 45.185 -8.273 -3.748 1.00 0.00 H new ATOM 0 HB3 LEU A 14 45.971 -9.549 -4.656 1.00 0.00 H new ATOM 0 HG LEU A 14 47.596 -9.324 -2.389 1.00 0.00 H new ATOM 0 HD11 LEU A 14 46.015 -9.407 -0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 14 45.919 -7.841 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 14 44.661 -9.071 -1.581 1.00 0.00 H new ATOM 0 HD21 LEU A 14 46.502 -11.478 -1.749 1.00 0.00 H new ATOM 0 HD22 LEU A 14 45.157 -11.117 -2.857 1.00 0.00 H new ATOM 0 HD23 LEU A 14 46.789 -11.408 -3.504 1.00 0.00 H new ATOM 224 N GLN A 15 47.542 -6.430 -2.339 1.00 0.00 N ATOM 225 CA GLN A 15 47.513 -5.186 -1.472 1.00 0.00 C ATOM 226 C GLN A 15 47.866 -5.567 -0.015 1.00 0.00 C ATOM 227 O GLN A 15 47.684 -6.709 0.386 1.00 0.00 O ATOM 228 CB GLN A 15 46.118 -4.513 -1.487 1.00 0.00 C ATOM 229 CG GLN A 15 44.991 -5.533 -1.223 1.00 0.00 C ATOM 230 CD GLN A 15 43.782 -5.201 -2.102 1.00 0.00 C ATOM 231 OE1 GLN A 15 42.879 -4.519 -1.676 1.00 0.00 O ATOM 232 NE2 GLN A 15 43.726 -5.646 -3.322 1.00 0.00 N ATOM 0 H GLN A 15 47.918 -7.252 -1.866 1.00 0.00 H new ATOM 0 HA GLN A 15 48.241 -4.481 -1.874 1.00 0.00 H new ATOM 0 HB2 GLN A 15 46.084 -3.729 -0.731 1.00 0.00 H new ATOM 0 HB3 GLN A 15 45.956 -4.033 -2.452 1.00 0.00 H new ATOM 0 HG2 GLN A 15 45.343 -6.542 -1.437 1.00 0.00 H new ATOM 0 HG3 GLN A 15 44.706 -5.511 -0.171 1.00 0.00 H new ATOM 0 HE21 GLN A 15 44.483 -6.222 -3.690 1.00 0.00 H new ATOM 0 HE22 GLN A 15 42.925 -5.419 -3.911 1.00 0.00 H new ATOM 241 N LYS A 16 48.360 -4.629 0.776 1.00 0.00 N ATOM 242 CA LYS A 16 48.714 -4.950 2.212 1.00 0.00 C ATOM 243 C LYS A 16 47.421 -5.082 3.051 1.00 0.00 C ATOM 244 O LYS A 16 47.127 -6.141 3.570 1.00 0.00 O ATOM 245 CB LYS A 16 49.662 -3.891 2.850 1.00 0.00 C ATOM 246 CG LYS A 16 49.434 -2.457 2.308 1.00 0.00 C ATOM 247 CD LYS A 16 50.014 -1.416 3.287 1.00 0.00 C ATOM 248 CE LYS A 16 49.220 -1.393 4.609 1.00 0.00 C ATOM 249 NZ LYS A 16 47.902 -0.701 4.433 1.00 0.00 N ATOM 0 H LYS A 16 48.532 -3.664 0.494 1.00 0.00 H new ATOM 0 HA LYS A 16 49.255 -5.896 2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 16 49.519 -3.890 3.931 1.00 0.00 H new ATOM 0 HB3 LYS A 16 50.696 -4.181 2.665 1.00 0.00 H new ATOM 0 HG2 LYS A 16 49.906 -2.351 1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 16 48.368 -2.279 2.167 1.00 0.00 H new ATOM 0 HD2 LYS A 16 51.059 -1.647 3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 16 49.990 -0.428 2.828 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.056 -2.413 4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.802 -0.885 5.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 47.819 0.069 5.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 47.842 -0.309 3.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 47.130 -1.383 4.578 1.00 0.00 H new ATOM 263 N SER A 17 46.647 -4.019 3.172 1.00 0.00 N ATOM 264 CA SER A 17 45.361 -4.070 3.956 1.00 0.00 C ATOM 265 C SER A 17 44.350 -3.061 3.367 1.00 0.00 C ATOM 266 O SER A 17 44.708 -1.938 3.036 1.00 0.00 O ATOM 267 CB SER A 17 45.635 -3.750 5.434 1.00 0.00 C ATOM 268 OG SER A 17 46.194 -2.444 5.554 1.00 0.00 O ATOM 0 H SER A 17 46.854 -3.111 2.757 1.00 0.00 H new ATOM 0 HA SER A 17 44.938 -5.073 3.889 1.00 0.00 H new ATOM 0 HB2 SER A 17 44.709 -3.812 6.006 1.00 0.00 H new ATOM 0 HB3 SER A 17 46.319 -4.487 5.854 1.00 0.00 H new ATOM 0 HG SER A 17 45.474 -1.788 5.662 1.00 0.00 H new ATOM 274 N SER A 18 43.100 -3.470 3.204 1.00 0.00 N ATOM 275 CA SER A 18 42.051 -2.572 2.618 1.00 0.00 C ATOM 276 C SER A 18 40.628 -3.006 3.070 1.00 0.00 C ATOM 277 O SER A 18 39.928 -2.241 3.715 1.00 0.00 O ATOM 278 CB SER A 18 42.209 -2.595 1.086 1.00 0.00 C ATOM 279 OG SER A 18 41.505 -3.695 0.507 1.00 0.00 O ATOM 0 H SER A 18 42.766 -4.400 3.458 1.00 0.00 H new ATOM 0 HA SER A 18 42.181 -1.551 2.976 1.00 0.00 H new ATOM 0 HB2 SER A 18 41.836 -1.661 0.666 1.00 0.00 H new ATOM 0 HB3 SER A 18 43.266 -2.661 0.828 1.00 0.00 H new ATOM 0 HG SER A 18 42.053 -4.100 -0.197 1.00 0.00 H new ATOM 285 N GLY A 19 40.208 -4.223 2.738 1.00 0.00 N ATOM 286 CA GLY A 19 38.846 -4.733 3.132 1.00 0.00 C ATOM 287 C GLY A 19 38.801 -4.964 4.646 1.00 0.00 C ATOM 288 O GLY A 19 39.508 -5.811 5.165 1.00 0.00 O ATOM 0 H GLY A 19 40.765 -4.889 2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.080 -4.015 2.841 1.00 0.00 H new ATOM 0 HA3 GLY A 19 38.628 -5.662 2.606 1.00 0.00 H new ATOM 292 N GLY A 20 37.998 -4.193 5.355 1.00 0.00 N ATOM 293 CA GLY A 20 37.913 -4.329 6.846 1.00 0.00 C ATOM 294 C GLY A 20 38.802 -3.271 7.527 1.00 0.00 C ATOM 295 O GLY A 20 38.403 -2.670 8.507 1.00 0.00 O ATOM 0 H GLY A 20 37.396 -3.472 4.958 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.879 -4.210 7.171 1.00 0.00 H new ATOM 0 HA3 GLY A 20 38.229 -5.328 7.146 1.00 0.00 H new ATOM 299 N VAL A 21 39.996 -3.029 6.996 1.00 0.00 N ATOM 300 CA VAL A 21 40.922 -2.005 7.577 1.00 0.00 C ATOM 301 C VAL A 21 42.051 -1.696 6.553 1.00 0.00 C ATOM 302 O VAL A 21 42.862 -2.554 6.241 1.00 0.00 O ATOM 303 CB VAL A 21 41.499 -2.484 8.934 1.00 0.00 C ATOM 304 CG1 VAL A 21 42.342 -3.761 8.781 1.00 0.00 C ATOM 305 CG2 VAL A 21 42.365 -1.368 9.525 1.00 0.00 C ATOM 0 H VAL A 21 40.362 -3.510 6.174 1.00 0.00 H new ATOM 0 HA VAL A 21 40.367 -1.088 7.775 1.00 0.00 H new ATOM 0 HB VAL A 21 40.665 -2.717 9.596 1.00 0.00 H new ATOM 0 HG11 VAL A 21 42.727 -4.062 9.755 1.00 0.00 H new ATOM 0 HG12 VAL A 21 41.722 -4.560 8.373 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.175 -3.568 8.106 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.776 -1.694 10.480 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.180 -1.138 8.839 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.756 -0.477 9.677 1.00 0.00 H new ATOM 315 N PRO A 22 42.054 -0.466 6.057 1.00 0.00 N ATOM 316 CA PRO A 22 43.103 -0.078 5.075 1.00 0.00 C ATOM 317 C PRO A 22 44.210 0.697 5.808 1.00 0.00 C ATOM 318 O PRO A 22 45.335 0.229 5.899 1.00 0.00 O ATOM 319 CB PRO A 22 42.389 0.788 4.023 1.00 0.00 C ATOM 320 CG PRO A 22 40.915 0.915 4.466 1.00 0.00 C ATOM 321 CD PRO A 22 40.781 0.257 5.838 1.00 0.00 C ATOM 0 HA PRO A 22 43.579 -0.933 4.595 1.00 0.00 H new ATOM 0 HB2 PRO A 22 42.856 1.770 3.951 1.00 0.00 H new ATOM 0 HB3 PRO A 22 42.457 0.330 3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 22 40.620 1.963 4.515 1.00 0.00 H new ATOM 0 HG3 PRO A 22 40.256 0.431 3.745 1.00 0.00 H new ATOM 0 HD2 PRO A 22 40.614 1.002 6.616 1.00 0.00 H new ATOM 0 HD3 PRO A 22 39.932 -0.426 5.864 1.00 0.00 H new ATOM 329 N GLY A 23 43.893 1.864 6.351 1.00 0.00 N ATOM 330 CA GLY A 23 44.899 2.660 7.105 1.00 0.00 C ATOM 331 C GLY A 23 45.776 3.432 6.132 1.00 0.00 C ATOM 332 O GLY A 23 46.855 2.986 5.792 1.00 0.00 O ATOM 0 H GLY A 23 42.968 2.290 6.295 1.00 0.00 H new ATOM 0 HA2 GLY A 23 44.397 3.350 7.783 1.00 0.00 H new ATOM 0 HA3 GLY A 23 45.513 2.001 7.718 1.00 0.00 H new ATOM 336 N GLN A 24 45.314 4.587 5.691 1.00 0.00 N ATOM 337 CA GLN A 24 46.117 5.444 4.728 1.00 0.00 C ATOM 338 C GLN A 24 47.560 5.620 5.233 1.00 0.00 C ATOM 339 O GLN A 24 48.512 5.456 4.499 1.00 0.00 O ATOM 340 CB GLN A 24 45.439 6.815 4.555 1.00 0.00 C ATOM 341 CG GLN A 24 44.890 6.946 3.125 1.00 0.00 C ATOM 342 CD GLN A 24 43.609 6.119 2.964 1.00 0.00 C ATOM 343 OE1 GLN A 24 43.663 4.942 2.689 1.00 0.00 O ATOM 344 NE2 GLN A 24 42.448 6.685 3.119 1.00 0.00 N ATOM 0 H GLN A 24 44.410 4.980 5.955 1.00 0.00 H new ATOM 0 HA GLN A 24 46.153 4.942 3.761 1.00 0.00 H new ATOM 0 HB2 GLN A 24 44.630 6.925 5.277 1.00 0.00 H new ATOM 0 HB3 GLN A 24 46.154 7.613 4.755 1.00 0.00 H new ATOM 0 HG2 GLN A 24 44.684 7.993 2.903 1.00 0.00 H new ATOM 0 HG3 GLN A 24 45.640 6.609 2.409 1.00 0.00 H new ATOM 0 HE21 GLN A 24 42.391 7.677 3.351 1.00 0.00 H new ATOM 0 HE22 GLN A 24 41.595 6.137 3.009 1.00 0.00 H new ATOM 353 N ASN A 25 47.692 5.883 6.499 1.00 0.00 N ATOM 354 CA ASN A 25 49.047 6.025 7.160 1.00 0.00 C ATOM 355 C ASN A 25 49.896 4.755 6.920 1.00 0.00 C ATOM 356 O ASN A 25 51.041 4.847 6.523 1.00 0.00 O ATOM 357 CB ASN A 25 48.897 6.274 8.680 1.00 0.00 C ATOM 358 CG ASN A 25 47.757 5.488 9.303 1.00 0.00 C ATOM 359 OD1 ASN A 25 47.651 4.289 9.178 1.00 0.00 O ATOM 360 ND2 ASN A 25 46.878 6.148 9.971 1.00 0.00 N ATOM 0 H ASN A 25 46.904 6.012 7.134 1.00 0.00 H new ATOM 0 HA ASN A 25 49.551 6.883 6.716 1.00 0.00 H new ATOM 0 HB2 ASN A 25 49.829 6.008 9.179 1.00 0.00 H new ATOM 0 HB3 ASN A 25 48.734 7.338 8.853 1.00 0.00 H new ATOM 0 HD21 ASN A 25 46.089 5.661 10.397 1.00 0.00 H new ATOM 0 HD22 ASN A 25 46.970 7.159 10.075 1.00 0.00 H new ATOM 367 N THR A 26 49.328 3.581 7.132 1.00 0.00 N ATOM 368 CA THR A 26 50.080 2.289 6.895 1.00 0.00 C ATOM 369 C THR A 26 50.270 2.018 5.379 1.00 0.00 C ATOM 370 O THR A 26 51.094 1.202 4.998 1.00 0.00 O ATOM 371 CB THR A 26 49.336 1.084 7.514 1.00 0.00 C ATOM 372 OG1 THR A 26 48.156 0.781 6.772 1.00 0.00 O ATOM 373 CG2 THR A 26 48.967 1.362 8.976 1.00 0.00 C ATOM 0 H THR A 26 48.370 3.460 7.461 1.00 0.00 H new ATOM 0 HA THR A 26 51.053 2.404 7.372 1.00 0.00 H new ATOM 0 HB THR A 26 50.008 0.227 7.476 1.00 0.00 H new ATOM 0 HG1 THR A 26 47.835 1.591 6.323 1.00 0.00 H new ATOM 0 HG21 THR A 26 48.444 0.500 9.390 1.00 0.00 H new ATOM 0 HG22 THR A 26 49.874 1.547 9.551 1.00 0.00 H new ATOM 0 HG23 THR A 26 48.320 2.238 9.028 1.00 0.00 H new ATOM 381 N GLY A 27 49.506 2.675 4.529 1.00 0.00 N ATOM 382 CA GLY A 27 49.607 2.471 3.045 1.00 0.00 C ATOM 383 C GLY A 27 48.240 2.039 2.507 1.00 0.00 C ATOM 384 O GLY A 27 48.032 0.877 2.197 1.00 0.00 O ATOM 0 H GLY A 27 48.803 3.358 4.811 1.00 0.00 H new ATOM 0 HA2 GLY A 27 49.929 3.392 2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 27 50.357 1.713 2.819 1.00 0.00 H new ATOM 388 N GLY A 28 47.307 2.962 2.410 1.00 0.00 N ATOM 389 CA GLY A 28 45.929 2.627 1.906 1.00 0.00 C ATOM 390 C GLY A 28 45.838 2.930 0.407 1.00 0.00 C ATOM 391 O GLY A 28 45.858 2.026 -0.410 1.00 0.00 O ATOM 0 H GLY A 28 47.442 3.942 2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 28 45.711 1.575 2.088 1.00 0.00 H new ATOM 0 HA3 GLY A 28 45.182 3.206 2.450 1.00 0.00 H new ATOM 395 N GLN A 29 45.759 4.193 0.048 1.00 0.00 N ATOM 396 CA GLN A 29 45.690 4.589 -1.402 1.00 0.00 C ATOM 397 C GLN A 29 47.081 5.085 -1.835 1.00 0.00 C ATOM 398 O GLN A 29 47.658 4.579 -2.781 1.00 0.00 O ATOM 399 CB GLN A 29 44.638 5.700 -1.588 1.00 0.00 C ATOM 400 CG GLN A 29 43.474 5.183 -2.452 1.00 0.00 C ATOM 401 CD GLN A 29 43.850 5.244 -3.936 1.00 0.00 C ATOM 402 OE1 GLN A 29 43.550 6.204 -4.607 1.00 0.00 O ATOM 403 NE2 GLN A 29 44.495 4.255 -4.482 1.00 0.00 N ATOM 0 H GLN A 29 45.739 4.975 0.703 1.00 0.00 H new ATOM 0 HA GLN A 29 45.398 3.737 -2.016 1.00 0.00 H new ATOM 0 HB2 GLN A 29 44.265 6.025 -0.617 1.00 0.00 H new ATOM 0 HB3 GLN A 29 45.095 6.569 -2.061 1.00 0.00 H new ATOM 0 HG2 GLN A 29 43.231 4.158 -2.173 1.00 0.00 H new ATOM 0 HG3 GLN A 29 42.582 5.783 -2.270 1.00 0.00 H new ATOM 0 HE21 GLN A 29 44.751 3.442 -3.922 1.00 0.00 H new ATOM 0 HE22 GLN A 29 44.745 4.293 -5.470 1.00 0.00 H new ATOM 412 N GLU A 30 47.624 6.046 -1.112 1.00 0.00 N ATOM 413 CA GLU A 30 48.998 6.587 -1.401 1.00 0.00 C ATOM 414 C GLU A 30 50.071 5.478 -1.218 1.00 0.00 C ATOM 415 O GLU A 30 51.065 5.462 -1.931 1.00 0.00 O ATOM 416 CB GLU A 30 49.282 7.796 -0.464 1.00 0.00 C ATOM 417 CG GLU A 30 49.646 7.361 0.984 1.00 0.00 C ATOM 418 CD GLU A 30 48.397 6.941 1.777 1.00 0.00 C ATOM 419 OE1 GLU A 30 48.025 5.778 1.706 1.00 0.00 O ATOM 420 OE2 GLU A 30 47.842 7.785 2.452 1.00 0.00 O ATOM 0 H GLU A 30 47.161 6.486 -0.317 1.00 0.00 H new ATOM 0 HA GLU A 30 49.044 6.923 -2.437 1.00 0.00 H new ATOM 0 HB2 GLU A 30 50.099 8.387 -0.878 1.00 0.00 H new ATOM 0 HB3 GLU A 30 48.404 8.442 -0.435 1.00 0.00 H new ATOM 0 HG2 GLU A 30 50.352 6.531 0.949 1.00 0.00 H new ATOM 0 HG3 GLU A 30 50.145 8.183 1.497 1.00 0.00 H new ATOM 427 N ALA A 31 49.873 4.559 -0.262 1.00 0.00 N ATOM 428 CA ALA A 31 50.828 3.424 0.023 1.00 0.00 C ATOM 429 C ALA A 31 52.141 3.878 0.694 1.00 0.00 C ATOM 430 O ALA A 31 52.623 3.189 1.565 1.00 0.00 O ATOM 431 CB ALA A 31 51.153 2.680 -1.254 1.00 0.00 C ATOM 0 H ALA A 31 49.055 4.562 0.347 1.00 0.00 H new ATOM 0 HA ALA A 31 50.316 2.770 0.729 1.00 0.00 H new ATOM 0 HB1 ALA A 31 51.842 1.865 -1.035 1.00 0.00 H new ATOM 0 HB2 ALA A 31 50.236 2.275 -1.683 1.00 0.00 H new ATOM 0 HB3 ALA A 31 51.615 3.364 -1.966 1.00 0.00 H new ATOM 437 N ARG A 32 52.731 4.992 0.279 1.00 0.00 N ATOM 438 CA ARG A 32 54.035 5.469 0.869 1.00 0.00 C ATOM 439 C ARG A 32 53.866 6.746 1.806 1.00 0.00 C ATOM 440 O ARG A 32 54.086 7.855 1.340 1.00 0.00 O ATOM 441 CB ARG A 32 54.963 5.812 -0.313 1.00 0.00 C ATOM 442 CG ARG A 32 55.583 4.523 -0.876 1.00 0.00 C ATOM 443 CD ARG A 32 54.746 3.995 -2.050 1.00 0.00 C ATOM 444 NE ARG A 32 55.286 4.516 -3.363 1.00 0.00 N ATOM 445 CZ ARG A 32 55.650 5.759 -3.497 1.00 0.00 C ATOM 446 NH1 ARG A 32 54.750 6.670 -3.708 1.00 0.00 N ATOM 447 NH2 ARG A 32 56.906 6.078 -3.419 1.00 0.00 N ATOM 0 H ARG A 32 52.356 5.595 -0.453 1.00 0.00 H new ATOM 0 HA ARG A 32 54.445 4.682 1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 32 54.401 6.327 -1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 32 55.749 6.492 0.015 1.00 0.00 H new ATOM 0 HG2 ARG A 32 56.603 4.717 -1.207 1.00 0.00 H new ATOM 0 HG3 ARG A 32 55.640 3.767 -0.093 1.00 0.00 H new ATOM 0 HD2 ARG A 32 54.759 2.905 -2.052 1.00 0.00 H new ATOM 0 HD3 ARG A 32 53.707 4.302 -1.930 1.00 0.00 H new ATOM 0 HE ARG A 32 55.367 3.882 -4.158 1.00 0.00 H new ATOM 0 HH11 ARG A 32 53.765 6.410 -3.768 1.00 0.00 H new ATOM 0 HH12 ARG A 32 55.027 7.646 -3.814 1.00 0.00 H new ATOM 0 HH21 ARG A 32 57.606 5.355 -3.253 1.00 0.00 H new ATOM 0 HH22 ARG A 32 57.192 7.051 -3.524 1.00 0.00 H new ATOM 461 N PRO A 33 53.538 6.554 3.123 1.00 0.00 N ATOM 462 CA PRO A 33 53.451 7.770 4.022 1.00 0.00 C ATOM 463 C PRO A 33 54.093 7.581 5.430 1.00 0.00 C ATOM 464 O PRO A 33 55.278 7.839 5.573 1.00 0.00 O ATOM 465 CB PRO A 33 51.954 8.067 4.125 1.00 0.00 C ATOM 466 CG PRO A 33 51.248 6.717 3.883 1.00 0.00 C ATOM 467 CD PRO A 33 52.249 5.809 3.149 1.00 0.00 C ATOM 0 HA PRO A 33 54.025 8.593 3.597 1.00 0.00 H new ATOM 0 HB2 PRO A 33 51.701 8.472 5.105 1.00 0.00 H new ATOM 0 HB3 PRO A 33 51.649 8.807 3.385 1.00 0.00 H new ATOM 0 HG2 PRO A 33 50.941 6.268 4.828 1.00 0.00 H new ATOM 0 HG3 PRO A 33 50.345 6.855 3.288 1.00 0.00 H new ATOM 0 HD2 PRO A 33 52.360 4.855 3.664 1.00 0.00 H new ATOM 0 HD3 PRO A 33 51.906 5.587 2.138 1.00 0.00 H new ATOM 475 N ASN A 34 53.357 7.172 6.479 1.00 0.00 N ATOM 476 CA ASN A 34 54.022 7.012 7.837 1.00 0.00 C ATOM 477 C ASN A 34 54.048 5.596 8.388 1.00 0.00 C ATOM 478 O ASN A 34 54.759 5.358 9.343 1.00 0.00 O ATOM 479 CB ASN A 34 53.535 7.900 8.903 1.00 0.00 C ATOM 480 CG ASN A 34 52.320 8.731 8.490 1.00 0.00 C ATOM 481 OD1 ASN A 34 51.197 8.329 8.691 1.00 0.00 O ATOM 482 ND2 ASN A 34 52.500 9.870 7.904 1.00 0.00 N ATOM 0 H ASN A 34 52.362 6.952 6.448 1.00 0.00 H new ATOM 0 HA ASN A 34 55.036 7.313 7.575 1.00 0.00 H new ATOM 0 HB2 ASN A 34 53.277 7.301 9.776 1.00 0.00 H new ATOM 0 HB3 ASN A 34 54.340 8.571 9.204 1.00 0.00 H new ATOM 0 HD21 ASN A 34 51.696 10.426 7.613 1.00 0.00 H new ATOM 0 HD22 ASN A 34 53.446 10.212 7.733 1.00 0.00 H new ATOM 489 N TYR A 35 53.405 4.688 7.716 1.00 0.00 N ATOM 490 CA TYR A 35 53.483 3.202 7.977 1.00 0.00 C ATOM 491 C TYR A 35 54.785 2.800 8.790 1.00 0.00 C ATOM 492 O TYR A 35 54.753 2.135 9.805 1.00 0.00 O ATOM 493 CB TYR A 35 53.498 2.537 6.548 1.00 0.00 C ATOM 494 CG TYR A 35 54.214 3.329 5.384 1.00 0.00 C ATOM 495 CD1 TYR A 35 54.897 4.569 5.516 1.00 0.00 C ATOM 496 CD2 TYR A 35 54.251 2.728 4.144 1.00 0.00 C ATOM 497 CE1 TYR A 35 55.591 5.124 4.479 1.00 0.00 C ATOM 498 CE2 TYR A 35 54.947 3.312 3.096 1.00 0.00 C ATOM 499 CZ TYR A 35 55.631 4.506 3.266 1.00 0.00 C ATOM 500 OH TYR A 35 56.391 5.033 2.239 1.00 0.00 O ATOM 0 H TYR A 35 52.784 4.922 6.942 1.00 0.00 H new ATOM 0 HA TYR A 35 52.644 2.870 8.588 1.00 0.00 H new ATOM 0 HB2 TYR A 35 53.977 1.562 6.636 1.00 0.00 H new ATOM 0 HB3 TYR A 35 52.465 2.359 6.249 1.00 0.00 H new ATOM 0 HD1 TYR A 35 54.866 5.087 6.463 1.00 0.00 H new ATOM 0 HD2 TYR A 35 53.733 1.793 3.987 1.00 0.00 H new ATOM 0 HE1 TYR A 35 56.112 6.059 4.622 1.00 0.00 H new ATOM 0 HE2 TYR A 35 54.956 2.828 2.130 1.00 0.00 H new ATOM 0 HH TYR A 35 56.743 4.305 1.686 1.00 0.00 H new ATOM 510 N HIS A 36 55.884 3.290 8.294 1.00 0.00 N ATOM 511 CA HIS A 36 57.311 3.175 8.814 1.00 0.00 C ATOM 512 C HIS A 36 58.040 4.526 8.351 1.00 0.00 C ATOM 513 O HIS A 36 59.167 4.566 7.948 1.00 0.00 O ATOM 514 CB HIS A 36 57.895 1.946 8.170 1.00 0.00 C ATOM 515 CG HIS A 36 57.624 2.087 6.748 1.00 0.00 C ATOM 516 ND1 HIS A 36 57.065 1.093 6.048 1.00 0.00 N ATOM 517 CD2 HIS A 36 57.661 3.190 5.936 1.00 0.00 C ATOM 518 CE1 HIS A 36 56.786 1.601 4.876 1.00 0.00 C ATOM 519 NE2 HIS A 36 57.160 2.842 4.757 1.00 0.00 N ATOM 0 H HIS A 36 55.855 3.840 7.435 1.00 0.00 H new ATOM 0 HA HIS A 36 57.407 3.071 9.895 1.00 0.00 H new ATOM 0 HB2 HIS A 36 58.966 1.874 8.360 1.00 0.00 H new ATOM 0 HB3 HIS A 36 57.439 1.040 8.569 1.00 0.00 H new ATOM 0 HD2 HIS A 36 58.031 4.168 6.207 1.00 0.00 H new ATOM 0 HE1 HIS A 36 56.296 1.048 4.088 1.00 0.00 H new ATOM 0 HE2 HIS A 36 57.084 3.428 3.926 1.00 0.00 H new ATOM 527 N CYS A 37 57.258 5.585 8.328 1.00 0.00 N ATOM 528 CA CYS A 37 57.573 6.992 7.838 1.00 0.00 C ATOM 529 C CYS A 37 58.487 7.043 6.612 1.00 0.00 C ATOM 530 O CYS A 37 59.401 7.806 6.541 1.00 0.00 O ATOM 531 CB CYS A 37 58.046 7.743 9.017 1.00 0.00 C ATOM 532 SG CYS A 37 59.606 7.059 9.661 1.00 0.00 S ATOM 0 H CYS A 37 56.299 5.523 8.670 1.00 0.00 H new ATOM 0 HA CYS A 37 56.680 7.471 7.437 1.00 0.00 H new ATOM 0 HB2 CYS A 37 58.189 8.790 8.750 1.00 0.00 H new ATOM 0 HB3 CYS A 37 57.285 7.715 9.797 1.00 0.00 H new ATOM 0 HG CYS A 37 59.350 6.040 10.426 1.00 0.00 H new ATOM 538 N GLN A 38 58.139 6.214 5.653 1.00 0.00 N ATOM 539 CA GLN A 38 58.841 6.004 4.327 1.00 0.00 C ATOM 540 C GLN A 38 60.359 5.952 4.525 1.00 0.00 C ATOM 541 O GLN A 38 61.117 6.428 3.707 1.00 0.00 O ATOM 542 CB GLN A 38 58.393 7.097 3.341 1.00 0.00 C ATOM 543 CG GLN A 38 58.852 6.767 1.905 1.00 0.00 C ATOM 544 CD GLN A 38 58.503 7.905 0.943 1.00 0.00 C ATOM 545 OE1 GLN A 38 57.616 7.771 0.131 1.00 0.00 O ATOM 546 NE2 GLN A 38 59.183 9.013 0.973 1.00 0.00 N ATOM 0 H GLN A 38 57.317 5.617 5.745 1.00 0.00 H new ATOM 0 HA GLN A 38 58.562 5.042 3.898 1.00 0.00 H new ATOM 0 HB2 GLN A 38 57.308 7.193 3.367 1.00 0.00 H new ATOM 0 HB3 GLN A 38 58.805 8.059 3.647 1.00 0.00 H new ATOM 0 HG2 GLN A 38 59.928 6.594 1.894 1.00 0.00 H new ATOM 0 HG3 GLN A 38 58.377 5.845 1.570 1.00 0.00 H new ATOM 0 HE21 GLN A 38 59.932 9.133 1.655 1.00 0.00 H new ATOM 0 HE22 GLN A 38 58.967 9.762 0.315 1.00 0.00 H new ATOM 555 N LEU A 39 60.771 5.338 5.622 1.00 0.00 N ATOM 556 CA LEU A 39 62.223 5.198 5.989 1.00 0.00 C ATOM 557 C LEU A 39 62.382 3.981 6.868 1.00 0.00 C ATOM 558 O LEU A 39 63.121 3.053 6.557 1.00 0.00 O ATOM 559 CB LEU A 39 62.641 6.390 6.834 1.00 0.00 C ATOM 560 CG LEU A 39 62.236 7.676 6.151 1.00 0.00 C ATOM 561 CD1 LEU A 39 62.384 8.837 7.104 1.00 0.00 C ATOM 562 CD2 LEU A 39 63.011 7.849 4.859 1.00 0.00 C ATOM 0 H LEU A 39 60.135 4.915 6.298 1.00 0.00 H new ATOM 0 HA LEU A 39 62.818 5.125 5.079 1.00 0.00 H new ATOM 0 HB2 LEU A 39 62.176 6.329 7.818 1.00 0.00 H new ATOM 0 HB3 LEU A 39 63.720 6.375 6.990 1.00 0.00 H new ATOM 0 HG LEU A 39 61.183 7.637 5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 39 62.090 9.759 6.603 1.00 0.00 H new ATOM 0 HD12 LEU A 39 61.746 8.677 7.974 1.00 0.00 H new ATOM 0 HD13 LEU A 39 63.423 8.914 7.425 1.00 0.00 H new ATOM 0 HD21 LEU A 39 62.710 8.779 4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 39 64.079 7.882 5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 39 62.802 7.011 4.194 1.00 0.00 H new ATOM 574 N CYS A 40 61.628 3.988 7.967 1.00 0.00 N ATOM 575 CA CYS A 40 61.605 2.865 8.918 1.00 0.00 C ATOM 576 C CYS A 40 61.387 1.563 8.115 1.00 0.00 C ATOM 577 O CYS A 40 61.975 0.544 8.429 1.00 0.00 O ATOM 578 CB CYS A 40 60.503 3.063 9.981 1.00 0.00 C ATOM 579 SG CYS A 40 60.666 4.705 10.752 1.00 0.00 S ATOM 0 H CYS A 40 61.018 4.764 8.226 1.00 0.00 H new ATOM 0 HA CYS A 40 62.551 2.810 9.456 1.00 0.00 H new ATOM 0 HB2 CYS A 40 59.520 2.965 9.520 1.00 0.00 H new ATOM 0 HB3 CYS A 40 60.577 2.286 10.742 1.00 0.00 H new ATOM 0 HG CYS A 40 60.449 5.626 9.861 1.00 0.00 H new ATOM 585 N PHE A 41 60.556 1.643 7.047 1.00 0.00 N ATOM 586 CA PHE A 41 60.222 0.514 6.135 1.00 0.00 C ATOM 587 C PHE A 41 60.129 -0.832 6.920 1.00 0.00 C ATOM 588 O PHE A 41 59.723 -0.805 8.077 1.00 0.00 O ATOM 589 CB PHE A 41 61.190 0.572 4.933 1.00 0.00 C ATOM 590 CG PHE A 41 60.792 1.698 3.981 1.00 0.00 C ATOM 591 CD1 PHE A 41 59.474 1.881 3.523 1.00 0.00 C ATOM 592 CD2 PHE A 41 61.757 2.623 3.613 1.00 0.00 C ATOM 593 CE1 PHE A 41 59.167 2.972 2.744 1.00 0.00 C ATOM 594 CE2 PHE A 41 61.442 3.691 2.816 1.00 0.00 C ATOM 595 CZ PHE A 41 60.149 3.870 2.396 1.00 0.00 C ATOM 0 H PHE A 41 60.088 2.511 6.788 1.00 0.00 H new ATOM 0 HA PHE A 41 59.222 0.598 5.709 1.00 0.00 H new ATOM 0 HB2 PHE A 41 62.209 0.729 5.286 1.00 0.00 H new ATOM 0 HB3 PHE A 41 61.180 -0.381 4.404 1.00 0.00 H new ATOM 0 HD1 PHE A 41 58.706 1.167 3.782 1.00 0.00 H new ATOM 0 HD2 PHE A 41 62.772 2.499 3.960 1.00 0.00 H new ATOM 0 HE1 PHE A 41 58.153 3.124 2.405 1.00 0.00 H new ATOM 0 HE2 PHE A 41 62.210 4.390 2.519 1.00 0.00 H new ATOM 0 HZ PHE A 41 59.899 4.725 1.786 1.00 0.00 H new ATOM 605 N LEU A 42 60.388 -1.992 6.321 1.00 0.00 N ATOM 606 CA LEU A 42 60.217 -3.323 7.037 1.00 0.00 C ATOM 607 C LEU A 42 58.703 -3.618 7.322 1.00 0.00 C ATOM 608 O LEU A 42 58.199 -4.656 6.943 1.00 0.00 O ATOM 609 CB LEU A 42 61.023 -3.344 8.356 1.00 0.00 C ATOM 610 CG LEU A 42 62.105 -4.429 8.299 1.00 0.00 C ATOM 611 CD1 LEU A 42 63.388 -3.844 7.703 1.00 0.00 C ATOM 612 CD2 LEU A 42 62.395 -4.932 9.715 1.00 0.00 C ATOM 0 H LEU A 42 60.714 -2.073 5.358 1.00 0.00 H new ATOM 0 HA LEU A 42 60.602 -4.105 6.382 1.00 0.00 H new ATOM 0 HB2 LEU A 42 61.483 -2.370 8.525 1.00 0.00 H new ATOM 0 HB3 LEU A 42 60.354 -3.531 9.196 1.00 0.00 H new ATOM 0 HG LEU A 42 61.756 -5.254 7.678 1.00 0.00 H new ATOM 0 HD11 LEU A 42 64.156 -4.617 7.663 1.00 0.00 H new ATOM 0 HD12 LEU A 42 63.188 -3.479 6.696 1.00 0.00 H new ATOM 0 HD13 LEU A 42 63.735 -3.019 8.325 1.00 0.00 H new ATOM 0 HD21 LEU A 42 63.164 -5.704 9.677 1.00 0.00 H new ATOM 0 HD22 LEU A 42 62.743 -4.103 10.331 1.00 0.00 H new ATOM 0 HD23 LEU A 42 61.485 -5.348 10.147 1.00 0.00 H new ATOM 624 N ARG A 43 57.983 -2.720 7.998 1.00 0.00 N ATOM 625 CA ARG A 43 56.524 -2.940 8.319 1.00 0.00 C ATOM 626 C ARG A 43 55.623 -2.129 7.345 1.00 0.00 C ATOM 627 O ARG A 43 55.219 -1.021 7.650 1.00 0.00 O ATOM 628 CB ARG A 43 56.234 -2.501 9.773 1.00 0.00 C ATOM 629 CG ARG A 43 57.227 -3.146 10.757 1.00 0.00 C ATOM 630 CD ARG A 43 58.124 -2.061 11.375 1.00 0.00 C ATOM 631 NE ARG A 43 59.561 -2.503 11.342 1.00 0.00 N ATOM 632 CZ ARG A 43 60.520 -1.643 11.531 1.00 0.00 C ATOM 633 NH1 ARG A 43 60.863 -0.842 10.574 1.00 0.00 N ATOM 634 NH2 ARG A 43 61.132 -1.594 12.675 1.00 0.00 N ATOM 0 H ARG A 43 58.358 -1.836 8.341 1.00 0.00 H new ATOM 0 HA ARG A 43 56.302 -4.001 8.206 1.00 0.00 H new ATOM 0 HB2 ARG A 43 56.297 -1.415 9.848 1.00 0.00 H new ATOM 0 HB3 ARG A 43 55.216 -2.780 10.044 1.00 0.00 H new ATOM 0 HG2 ARG A 43 56.685 -3.674 11.542 1.00 0.00 H new ATOM 0 HG3 ARG A 43 57.838 -3.885 10.239 1.00 0.00 H new ATOM 0 HD2 ARG A 43 58.010 -1.126 10.826 1.00 0.00 H new ATOM 0 HD3 ARG A 43 57.818 -1.866 12.403 1.00 0.00 H new ATOM 0 HE ARG A 43 59.786 -3.483 11.170 1.00 0.00 H new ATOM 0 HH11 ARG A 43 60.382 -0.886 9.675 1.00 0.00 H new ATOM 0 HH12 ARG A 43 61.614 -0.167 10.718 1.00 0.00 H new ATOM 0 HH21 ARG A 43 60.861 -2.229 13.426 1.00 0.00 H new ATOM 0 HH22 ARG A 43 61.883 -0.920 12.823 1.00 0.00 H new ATOM 648 N SER A 44 55.346 -2.704 6.177 1.00 0.00 N ATOM 649 CA SER A 44 54.487 -2.101 5.058 1.00 0.00 C ATOM 650 C SER A 44 55.266 -2.378 3.764 1.00 0.00 C ATOM 651 O SER A 44 55.401 -3.539 3.423 1.00 0.00 O ATOM 652 CB SER A 44 54.201 -0.608 5.228 1.00 0.00 C ATOM 653 OG SER A 44 53.297 -0.208 4.207 1.00 0.00 O ATOM 0 H SER A 44 55.704 -3.628 5.936 1.00 0.00 H new ATOM 0 HA SER A 44 53.496 -2.554 5.060 1.00 0.00 H new ATOM 0 HB2 SER A 44 53.774 -0.413 6.212 1.00 0.00 H new ATOM 0 HB3 SER A 44 55.126 -0.034 5.163 1.00 0.00 H new ATOM 0 HG SER A 44 52.484 0.157 4.615 1.00 0.00 H new ATOM 659 N LEU A 45 55.868 -1.368 3.101 1.00 0.00 N ATOM 660 CA LEU A 45 56.741 -1.619 1.933 1.00 0.00 C ATOM 661 C LEU A 45 55.917 -2.060 0.733 1.00 0.00 C ATOM 662 O LEU A 45 55.555 -3.214 0.573 1.00 0.00 O ATOM 663 CB LEU A 45 57.835 -2.654 2.311 1.00 0.00 C ATOM 664 CG LEU A 45 58.764 -2.159 3.470 1.00 0.00 C ATOM 665 CD1 LEU A 45 59.892 -1.343 2.883 1.00 0.00 C ATOM 666 CD2 LEU A 45 58.062 -1.271 4.518 1.00 0.00 C ATOM 0 H LEU A 45 55.768 -0.384 3.349 1.00 0.00 H new ATOM 0 HA LEU A 45 57.243 -0.695 1.647 1.00 0.00 H new ATOM 0 HB2 LEU A 45 57.358 -3.588 2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 45 58.442 -2.871 1.432 1.00 0.00 H new ATOM 0 HG LEU A 45 59.105 -3.062 3.977 1.00 0.00 H new ATOM 0 HD11 LEU A 45 60.544 -0.994 3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 45 60.465 -1.960 2.191 1.00 0.00 H new ATOM 0 HD13 LEU A 45 59.482 -0.485 2.350 1.00 0.00 H new ATOM 0 HD21 LEU A 45 58.780 -0.974 5.283 1.00 0.00 H new ATOM 0 HD22 LEU A 45 57.661 -0.382 4.032 1.00 0.00 H new ATOM 0 HD23 LEU A 45 57.248 -1.829 4.981 1.00 0.00 H new ATOM 678 N GLY A 46 55.658 -1.111 -0.129 1.00 0.00 N ATOM 679 CA GLY A 46 54.881 -1.385 -1.387 1.00 0.00 C ATOM 680 C GLY A 46 55.827 -1.817 -2.528 1.00 0.00 C ATOM 681 O GLY A 46 55.503 -1.642 -3.681 1.00 0.00 O ATOM 0 H GLY A 46 55.954 -0.141 -0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 46 54.144 -2.167 -1.203 1.00 0.00 H new ATOM 0 HA3 GLY A 46 54.331 -0.492 -1.682 1.00 0.00 H new ATOM 685 N ILE A 47 57.005 -2.329 -2.186 1.00 0.00 N ATOM 686 CA ILE A 47 58.078 -2.737 -3.156 1.00 0.00 C ATOM 687 C ILE A 47 59.311 -3.150 -2.303 1.00 0.00 C ATOM 688 O ILE A 47 59.262 -3.077 -1.079 1.00 0.00 O ATOM 689 CB ILE A 47 58.525 -1.502 -4.024 1.00 0.00 C ATOM 690 CG1 ILE A 47 58.297 -0.131 -3.309 1.00 0.00 C ATOM 691 CG2 ILE A 47 57.764 -1.485 -5.351 1.00 0.00 C ATOM 692 CD1 ILE A 47 59.026 -0.046 -1.948 1.00 0.00 C ATOM 0 H ILE A 47 57.270 -2.485 -1.213 1.00 0.00 H new ATOM 0 HA ILE A 47 57.712 -3.534 -3.804 1.00 0.00 H new ATOM 0 HB ILE A 47 59.596 -1.622 -4.187 1.00 0.00 H new ATOM 0 HG12 ILE A 47 58.645 0.675 -3.955 1.00 0.00 H new ATOM 0 HG13 ILE A 47 57.229 0.022 -3.156 1.00 0.00 H new ATOM 0 HG21 ILE A 47 58.082 -0.626 -5.942 1.00 0.00 H new ATOM 0 HG22 ILE A 47 57.973 -2.402 -5.902 1.00 0.00 H new ATOM 0 HG23 ILE A 47 56.694 -1.415 -5.156 1.00 0.00 H new ATOM 0 HD11 ILE A 47 58.835 0.926 -1.493 1.00 0.00 H new ATOM 0 HD12 ILE A 47 58.660 -0.833 -1.289 1.00 0.00 H new ATOM 0 HD13 ILE A 47 60.098 -0.171 -2.101 1.00 0.00 H new ATOM 704 N ASP A 48 60.443 -3.432 -2.920 1.00 0.00 N ATOM 705 CA ASP A 48 61.695 -3.648 -2.127 1.00 0.00 C ATOM 706 C ASP A 48 62.130 -2.195 -1.848 1.00 0.00 C ATOM 707 O ASP A 48 62.828 -1.577 -2.647 1.00 0.00 O ATOM 708 CB ASP A 48 62.761 -4.388 -2.964 1.00 0.00 C ATOM 709 CG ASP A 48 63.950 -4.793 -2.083 1.00 0.00 C ATOM 710 OD1 ASP A 48 64.677 -3.914 -1.657 1.00 0.00 O ATOM 711 OD2 ASP A 48 64.126 -5.979 -1.870 1.00 0.00 O ATOM 0 H ASP A 48 60.549 -3.520 -3.931 1.00 0.00 H new ATOM 0 HA ASP A 48 61.558 -4.257 -1.234 1.00 0.00 H new ATOM 0 HB2 ASP A 48 62.322 -5.274 -3.422 1.00 0.00 H new ATOM 0 HB3 ASP A 48 63.104 -3.747 -3.776 1.00 0.00 H new ATOM 716 N TYR A 49 61.596 -1.593 -0.801 1.00 0.00 N ATOM 717 CA TYR A 49 61.864 -0.140 -0.572 1.00 0.00 C ATOM 718 C TYR A 49 63.306 0.149 -0.320 1.00 0.00 C ATOM 719 O TYR A 49 63.765 1.107 -0.867 1.00 0.00 O ATOM 720 CB TYR A 49 61.045 0.438 0.597 1.00 0.00 C ATOM 721 CG TYR A 49 60.500 1.783 0.192 1.00 0.00 C ATOM 722 CD1 TYR A 49 61.351 2.841 -0.167 1.00 0.00 C ATOM 723 CD2 TYR A 49 59.125 1.951 0.108 1.00 0.00 C ATOM 724 CE1 TYR A 49 60.813 4.037 -0.591 1.00 0.00 C ATOM 725 CE2 TYR A 49 58.587 3.127 -0.335 1.00 0.00 C ATOM 726 CZ TYR A 49 59.423 4.191 -0.696 1.00 0.00 C ATOM 727 OH TYR A 49 58.890 5.377 -1.161 1.00 0.00 O ATOM 0 H TYR A 49 60.996 -2.043 -0.109 1.00 0.00 H new ATOM 0 HA TYR A 49 61.558 0.343 -1.500 1.00 0.00 H new ATOM 0 HB2 TYR A 49 60.229 -0.237 0.856 1.00 0.00 H new ATOM 0 HB3 TYR A 49 61.671 0.536 1.484 1.00 0.00 H new ATOM 0 HD1 TYR A 49 62.423 2.718 -0.111 1.00 0.00 H new ATOM 0 HD2 TYR A 49 58.471 1.141 0.397 1.00 0.00 H new ATOM 0 HE1 TYR A 49 61.465 4.860 -0.844 1.00 0.00 H new ATOM 0 HE2 TYR A 49 57.515 3.236 -0.407 1.00 0.00 H new ATOM 0 HH TYR A 49 59.486 6.118 -0.926 1.00 0.00 H new ATOM 737 N LEU A 50 64.007 -0.592 0.534 1.00 0.00 N ATOM 738 CA LEU A 50 65.442 -0.240 0.858 1.00 0.00 C ATOM 739 C LEU A 50 65.361 1.015 1.763 1.00 0.00 C ATOM 740 O LEU A 50 65.636 0.929 2.949 1.00 0.00 O ATOM 741 CB LEU A 50 66.231 0.061 -0.442 1.00 0.00 C ATOM 742 CG LEU A 50 67.699 0.390 -0.126 1.00 0.00 C ATOM 743 CD1 LEU A 50 68.612 -0.503 -0.964 1.00 0.00 C ATOM 744 CD2 LEU A 50 67.982 1.854 -0.469 1.00 0.00 C ATOM 0 H LEU A 50 63.647 -1.417 1.014 1.00 0.00 H new ATOM 0 HA LEU A 50 65.964 -1.058 1.355 1.00 0.00 H new ATOM 0 HB2 LEU A 50 66.182 -0.799 -1.110 1.00 0.00 H new ATOM 0 HB3 LEU A 50 65.771 0.898 -0.966 1.00 0.00 H new ATOM 0 HG LEU A 50 67.886 0.219 0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 50 69.653 -0.270 -0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 50 68.415 -1.549 -0.728 1.00 0.00 H new ATOM 0 HD13 LEU A 50 68.420 -0.328 -2.023 1.00 0.00 H new ATOM 0 HD21 LEU A 50 69.023 2.086 -0.244 1.00 0.00 H new ATOM 0 HD22 LEU A 50 67.793 2.022 -1.529 1.00 0.00 H new ATOM 0 HD23 LEU A 50 67.331 2.499 0.122 1.00 0.00 H new ATOM 756 N ASP A 51 64.925 2.137 1.156 1.00 0.00 N ATOM 757 CA ASP A 51 64.691 3.473 1.774 1.00 0.00 C ATOM 758 C ASP A 51 65.396 4.513 0.870 1.00 0.00 C ATOM 759 O ASP A 51 66.552 4.814 1.026 1.00 0.00 O ATOM 760 CB ASP A 51 65.136 3.483 3.250 1.00 0.00 C ATOM 761 CG ASP A 51 64.990 4.832 3.956 1.00 0.00 C ATOM 762 OD1 ASP A 51 64.739 5.832 3.311 1.00 0.00 O ATOM 763 OD2 ASP A 51 65.194 4.834 5.151 1.00 0.00 O ATOM 0 H ASP A 51 64.711 2.143 0.159 1.00 0.00 H new ATOM 0 HA ASP A 51 63.633 3.729 1.822 1.00 0.00 H new ATOM 0 HB2 ASP A 51 64.555 2.739 3.795 1.00 0.00 H new ATOM 0 HB3 ASP A 51 66.180 3.173 3.302 1.00 0.00 H new ATOM 768 N ALA A 52 64.683 5.052 -0.110 1.00 0.00 N ATOM 769 CA ALA A 52 65.295 6.069 -1.050 1.00 0.00 C ATOM 770 C ALA A 52 65.106 7.487 -0.480 1.00 0.00 C ATOM 771 O ALA A 52 64.603 8.389 -1.136 1.00 0.00 O ATOM 772 CB ALA A 52 64.628 5.974 -2.410 1.00 0.00 C ATOM 0 H ALA A 52 63.705 4.831 -0.298 1.00 0.00 H new ATOM 0 HA ALA A 52 66.360 5.863 -1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 52 65.071 6.707 -3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 52 64.772 4.973 -2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 52 63.561 6.173 -2.307 1.00 0.00 H new ATOM 778 N SER A 53 65.506 7.665 0.739 1.00 0.00 N ATOM 779 CA SER A 53 65.377 8.975 1.433 1.00 0.00 C ATOM 780 C SER A 53 66.536 9.019 2.439 1.00 0.00 C ATOM 781 O SER A 53 67.463 9.807 2.309 1.00 0.00 O ATOM 782 CB SER A 53 63.997 9.001 2.106 1.00 0.00 C ATOM 783 OG SER A 53 63.777 10.273 2.710 1.00 0.00 O ATOM 0 H SER A 53 65.933 6.933 1.306 1.00 0.00 H new ATOM 0 HA SER A 53 65.437 9.845 0.779 1.00 0.00 H new ATOM 0 HB2 SER A 53 63.219 8.799 1.369 1.00 0.00 H new ATOM 0 HB3 SER A 53 63.935 8.215 2.859 1.00 0.00 H new ATOM 0 HG SER A 53 62.816 10.407 2.850 1.00 0.00 H new ATOM 789 N LEU A 54 66.532 8.088 3.366 1.00 0.00 N ATOM 790 CA LEU A 54 67.654 7.935 4.334 1.00 0.00 C ATOM 791 C LEU A 54 68.593 6.824 3.801 1.00 0.00 C ATOM 792 O LEU A 54 69.799 6.945 3.890 1.00 0.00 O ATOM 793 CB LEU A 54 67.098 7.518 5.700 1.00 0.00 C ATOM 794 CG LEU A 54 66.272 8.647 6.322 1.00 0.00 C ATOM 795 CD1 LEU A 54 65.688 8.153 7.635 1.00 0.00 C ATOM 796 CD2 LEU A 54 67.153 9.864 6.598 1.00 0.00 C ATOM 0 H LEU A 54 65.776 7.414 3.490 1.00 0.00 H new ATOM 0 HA LEU A 54 68.195 8.875 4.443 1.00 0.00 H new ATOM 0 HB2 LEU A 54 66.479 6.628 5.589 1.00 0.00 H new ATOM 0 HB3 LEU A 54 67.919 7.254 6.366 1.00 0.00 H new ATOM 0 HG LEU A 54 65.480 8.935 5.631 1.00 0.00 H new ATOM 0 HD11 LEU A 54 65.096 8.946 8.091 1.00 0.00 H new ATOM 0 HD12 LEU A 54 65.052 7.288 7.448 1.00 0.00 H new ATOM 0 HD13 LEU A 54 66.496 7.870 8.309 1.00 0.00 H new ATOM 0 HD21 LEU A 54 66.550 10.657 7.040 1.00 0.00 H new ATOM 0 HD22 LEU A 54 67.950 9.587 7.288 1.00 0.00 H new ATOM 0 HD23 LEU A 54 67.588 10.217 5.663 1.00 0.00 H new ATOM 808 N ARG A 55 68.019 5.741 3.235 1.00 0.00 N ATOM 809 CA ARG A 55 68.764 4.547 2.635 1.00 0.00 C ATOM 810 C ARG A 55 69.777 3.868 3.586 1.00 0.00 C ATOM 811 O ARG A 55 70.341 2.855 3.202 1.00 0.00 O ATOM 812 CB ARG A 55 69.519 4.906 1.318 1.00 0.00 C ATOM 813 CG ARG A 55 69.312 6.361 0.861 1.00 0.00 C ATOM 814 CD ARG A 55 70.617 7.141 1.046 1.00 0.00 C ATOM 815 NE ARG A 55 70.373 8.597 0.824 1.00 0.00 N ATOM 816 CZ ARG A 55 71.226 9.465 1.262 1.00 0.00 C ATOM 817 NH1 ARG A 55 72.345 9.648 0.629 1.00 0.00 N ATOM 818 NH2 ARG A 55 70.951 10.141 2.334 1.00 0.00 N ATOM 0 H ARG A 55 67.006 5.643 3.167 1.00 0.00 H new ATOM 0 HA ARG A 55 67.958 3.841 2.434 1.00 0.00 H new ATOM 0 HB2 ARG A 55 70.585 4.728 1.461 1.00 0.00 H new ATOM 0 HB3 ARG A 55 69.187 4.235 0.525 1.00 0.00 H new ATOM 0 HG2 ARG A 55 69.006 6.386 -0.185 1.00 0.00 H new ATOM 0 HG3 ARG A 55 68.513 6.825 1.438 1.00 0.00 H new ATOM 0 HD2 ARG A 55 71.010 6.978 2.050 1.00 0.00 H new ATOM 0 HD3 ARG A 55 71.370 6.778 0.346 1.00 0.00 H new ATOM 0 HE ARG A 55 69.537 8.906 0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 55 72.550 9.108 -0.212 1.00 0.00 H new ATOM 0 HH12 ARG A 55 73.019 10.332 0.972 1.00 0.00 H new ATOM 0 HH21 ARG A 55 70.069 9.986 2.823 1.00 0.00 H new ATOM 0 HH22 ARG A 55 71.616 10.828 2.688 1.00 0.00 H new ATOM 832 N LYS A 56 70.032 4.393 4.786 1.00 0.00 N ATOM 833 CA LYS A 56 71.035 3.816 5.751 1.00 0.00 C ATOM 834 C LYS A 56 72.474 3.963 5.183 1.00 0.00 C ATOM 835 O LYS A 56 73.325 4.567 5.817 1.00 0.00 O ATOM 836 CB LYS A 56 70.677 2.362 6.076 1.00 0.00 C ATOM 837 CG LYS A 56 69.320 2.344 6.801 1.00 0.00 C ATOM 838 CD LYS A 56 68.318 1.458 6.041 1.00 0.00 C ATOM 839 CE LYS A 56 67.218 2.326 5.410 1.00 0.00 C ATOM 840 NZ LYS A 56 65.862 1.900 5.895 1.00 0.00 N ATOM 0 H LYS A 56 69.563 5.228 5.138 1.00 0.00 H new ATOM 0 HA LYS A 56 71.004 4.372 6.688 1.00 0.00 H new ATOM 0 HB2 LYS A 56 70.626 1.771 5.162 1.00 0.00 H new ATOM 0 HB3 LYS A 56 71.447 1.913 6.703 1.00 0.00 H new ATOM 0 HG2 LYS A 56 69.448 1.970 7.817 1.00 0.00 H new ATOM 0 HG3 LYS A 56 68.930 3.359 6.881 1.00 0.00 H new ATOM 0 HD2 LYS A 56 68.836 0.893 5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 56 67.873 0.732 6.722 1.00 0.00 H new ATOM 0 HE2 LYS A 56 67.386 3.374 5.660 1.00 0.00 H new ATOM 0 HE3 LYS A 56 67.263 2.246 4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 65.223 2.721 5.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 65.479 1.171 5.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 65.943 1.513 6.857 1.00 0.00 H new ATOM 854 N LYS A 57 72.737 3.437 3.998 1.00 0.00 N ATOM 855 CA LYS A 57 74.088 3.547 3.340 1.00 0.00 C ATOM 856 C LYS A 57 74.021 2.934 1.913 1.00 0.00 C ATOM 857 O LYS A 57 74.749 2.010 1.588 1.00 0.00 O ATOM 858 CB LYS A 57 75.177 2.845 4.195 1.00 0.00 C ATOM 859 CG LYS A 57 74.776 1.395 4.566 1.00 0.00 C ATOM 860 CD LYS A 57 74.231 1.318 6.012 1.00 0.00 C ATOM 861 CE LYS A 57 75.283 1.804 7.029 1.00 0.00 C ATOM 862 NZ LYS A 57 74.826 3.083 7.669 1.00 0.00 N ATOM 0 H LYS A 57 72.050 2.922 3.447 1.00 0.00 H new ATOM 0 HA LYS A 57 74.361 4.599 3.260 1.00 0.00 H new ATOM 0 HB2 LYS A 57 76.118 2.832 3.645 1.00 0.00 H new ATOM 0 HB3 LYS A 57 75.349 3.418 5.106 1.00 0.00 H new ATOM 0 HG2 LYS A 57 74.019 1.035 3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 57 75.640 0.739 4.465 1.00 0.00 H new ATOM 0 HD2 LYS A 57 73.330 1.926 6.097 1.00 0.00 H new ATOM 0 HD3 LYS A 57 73.945 0.292 6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 57 75.442 1.042 7.792 1.00 0.00 H new ATOM 0 HE3 LYS A 57 76.239 1.959 6.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 75.653 3.664 7.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 74.219 3.606 7.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 74.289 2.866 8.533 1.00 0.00 H new ATOM 876 N ASN A 58 73.146 3.446 1.058 1.00 0.00 N ATOM 877 CA ASN A 58 73.018 2.889 -0.343 1.00 0.00 C ATOM 878 C ASN A 58 73.058 4.011 -1.396 1.00 0.00 C ATOM 879 O ASN A 58 73.958 4.030 -2.214 1.00 0.00 O ATOM 880 CB ASN A 58 71.700 2.113 -0.461 1.00 0.00 C ATOM 881 CG ASN A 58 71.820 0.804 0.304 1.00 0.00 C ATOM 882 OD1 ASN A 58 72.248 -0.188 -0.231 1.00 0.00 O ATOM 883 ND2 ASN A 58 71.461 0.759 1.543 1.00 0.00 N ATOM 0 H ASN A 58 72.519 4.222 1.270 1.00 0.00 H new ATOM 0 HA ASN A 58 73.861 2.223 -0.529 1.00 0.00 H new ATOM 0 HB2 ASN A 58 70.878 2.707 -0.062 1.00 0.00 H new ATOM 0 HB3 ASN A 58 71.473 1.916 -1.509 1.00 0.00 H new ATOM 0 HD21 ASN A 58 71.540 -0.113 2.065 1.00 0.00 H new ATOM 0 HD22 ASN A 58 71.098 1.596 2.000 1.00 0.00 H new ATOM 1057 N GLY A 68 68.598 7.305 -8.941 1.00 0.00 N ATOM 1058 CA GLY A 68 67.543 6.220 -9.153 1.00 0.00 C ATOM 1059 C GLY A 68 66.074 6.636 -8.867 1.00 0.00 C ATOM 1060 O GLY A 68 65.255 5.757 -8.742 1.00 0.00 O ATOM 0 HA2 GLY A 68 67.608 5.874 -10.185 1.00 0.00 H new ATOM 0 HA3 GLY A 68 67.790 5.371 -8.516 1.00 0.00 H new ATOM 1064 N ARG A 69 65.730 7.930 -8.767 1.00 0.00 N ATOM 1065 CA ARG A 69 64.310 8.385 -8.464 1.00 0.00 C ATOM 1066 C ARG A 69 63.794 7.672 -7.178 1.00 0.00 C ATOM 1067 O ARG A 69 63.957 8.183 -6.082 1.00 0.00 O ATOM 1068 CB ARG A 69 63.396 8.127 -9.685 1.00 0.00 C ATOM 1069 CG ARG A 69 63.880 8.958 -10.889 1.00 0.00 C ATOM 1070 CD ARG A 69 63.287 10.372 -10.833 1.00 0.00 C ATOM 1071 NE ARG A 69 64.230 11.273 -10.088 1.00 0.00 N ATOM 1072 CZ ARG A 69 64.071 12.557 -10.101 1.00 0.00 C ATOM 1073 NH1 ARG A 69 64.474 13.244 -11.125 1.00 0.00 N ATOM 1074 NH2 ARG A 69 63.515 13.144 -9.086 1.00 0.00 N ATOM 0 H ARG A 69 66.392 8.697 -8.886 1.00 0.00 H new ATOM 0 HA ARG A 69 64.297 9.458 -8.274 1.00 0.00 H new ATOM 0 HB2 ARG A 69 63.403 7.067 -9.938 1.00 0.00 H new ATOM 0 HB3 ARG A 69 62.367 8.390 -9.441 1.00 0.00 H new ATOM 0 HG2 ARG A 69 64.969 9.013 -10.888 1.00 0.00 H new ATOM 0 HG3 ARG A 69 63.586 8.470 -11.818 1.00 0.00 H new ATOM 0 HD2 ARG A 69 63.123 10.751 -11.842 1.00 0.00 H new ATOM 0 HD3 ARG A 69 62.316 10.353 -10.338 1.00 0.00 H new ATOM 0 HE ARG A 69 65.006 10.867 -9.565 1.00 0.00 H new ATOM 0 HH11 ARG A 69 64.914 12.772 -11.915 1.00 0.00 H new ATOM 0 HH12 ARG A 69 64.351 14.256 -11.140 1.00 0.00 H new ATOM 0 HH21 ARG A 69 63.206 12.594 -8.285 1.00 0.00 H new ATOM 0 HH22 ARG A 69 63.387 14.156 -9.090 1.00 0.00 H new ATOM 1088 N GLN A 70 63.257 6.470 -7.304 1.00 0.00 N ATOM 1089 CA GLN A 70 62.814 5.666 -6.115 1.00 0.00 C ATOM 1090 C GLN A 70 64.048 4.825 -5.617 1.00 0.00 C ATOM 1091 O GLN A 70 65.171 5.266 -5.803 1.00 0.00 O ATOM 1092 CB GLN A 70 61.615 4.792 -6.539 1.00 0.00 C ATOM 1093 CG GLN A 70 60.306 5.519 -6.205 1.00 0.00 C ATOM 1094 CD GLN A 70 59.887 5.260 -4.749 1.00 0.00 C ATOM 1095 OE1 GLN A 70 59.167 4.328 -4.473 1.00 0.00 O ATOM 1096 NE2 GLN A 70 60.288 6.054 -3.800 1.00 0.00 N ATOM 0 H GLN A 70 63.106 6.008 -8.201 1.00 0.00 H new ATOM 0 HA GLN A 70 62.481 6.291 -5.286 1.00 0.00 H new ATOM 0 HB2 GLN A 70 61.664 4.583 -7.608 1.00 0.00 H new ATOM 0 HB3 GLN A 70 61.651 3.832 -6.024 1.00 0.00 H new ATOM 0 HG2 GLN A 70 60.429 6.590 -6.366 1.00 0.00 H new ATOM 0 HG3 GLN A 70 59.518 5.184 -6.879 1.00 0.00 H new ATOM 0 HE21 GLN A 70 60.895 6.844 -4.018 1.00 0.00 H new ATOM 0 HE22 GLN A 70 59.995 5.887 -2.837 1.00 0.00 H new ATOM 1105 N PRO A 71 63.829 3.675 -4.976 1.00 0.00 N ATOM 1106 CA PRO A 71 65.024 2.889 -4.477 1.00 0.00 C ATOM 1107 C PRO A 71 65.196 1.526 -5.200 1.00 0.00 C ATOM 1108 O PRO A 71 65.673 1.506 -6.310 1.00 0.00 O ATOM 1109 CB PRO A 71 64.766 2.730 -2.987 1.00 0.00 C ATOM 1110 CG PRO A 71 63.281 3.056 -2.737 1.00 0.00 C ATOM 1111 CD PRO A 71 62.797 3.867 -3.924 1.00 0.00 C ATOM 0 HA PRO A 71 65.963 3.403 -4.682 1.00 0.00 H new ATOM 0 HB2 PRO A 71 64.995 1.714 -2.664 1.00 0.00 H new ATOM 0 HB3 PRO A 71 65.407 3.399 -2.413 1.00 0.00 H new ATOM 0 HG2 PRO A 71 62.698 2.141 -2.632 1.00 0.00 H new ATOM 0 HG3 PRO A 71 63.161 3.619 -1.811 1.00 0.00 H new ATOM 0 HD2 PRO A 71 61.820 3.523 -4.264 1.00 0.00 H new ATOM 0 HD3 PRO A 71 62.691 4.920 -3.664 1.00 0.00 H new ATOM 1119 N GLN A 72 64.820 0.398 -4.595 1.00 0.00 N ATOM 1120 CA GLN A 72 64.942 -0.919 -5.283 1.00 0.00 C ATOM 1121 C GLN A 72 63.599 -1.266 -5.963 1.00 0.00 C ATOM 1122 O GLN A 72 63.550 -2.135 -6.817 1.00 0.00 O ATOM 1123 CB GLN A 72 65.329 -1.999 -4.278 1.00 0.00 C ATOM 1124 CG GLN A 72 66.487 -2.812 -4.862 1.00 0.00 C ATOM 1125 CD GLN A 72 67.607 -2.982 -3.832 1.00 0.00 C ATOM 1126 OE1 GLN A 72 68.755 -2.741 -4.134 1.00 0.00 O ATOM 1127 NE2 GLN A 72 67.342 -3.385 -2.628 1.00 0.00 N ATOM 0 H GLN A 72 64.435 0.353 -3.652 1.00 0.00 H new ATOM 0 HA GLN A 72 65.721 -0.864 -6.043 1.00 0.00 H new ATOM 0 HB2 GLN A 72 65.623 -1.547 -3.331 1.00 0.00 H new ATOM 0 HB3 GLN A 72 64.477 -2.647 -4.071 1.00 0.00 H new ATOM 0 HG2 GLN A 72 66.127 -3.791 -5.179 1.00 0.00 H new ATOM 0 HG3 GLN A 72 66.876 -2.313 -5.750 1.00 0.00 H new ATOM 0 HE21 GLN A 72 66.380 -3.592 -2.360 1.00 0.00 H new ATOM 0 HE22 GLN A 72 68.096 -3.495 -1.950 1.00 0.00 H new ATOM 1136 N TYR A 73 62.517 -0.548 -5.618 1.00 0.00 N ATOM 1137 CA TYR A 73 61.167 -0.745 -6.253 1.00 0.00 C ATOM 1138 C TYR A 73 60.747 -2.234 -6.245 1.00 0.00 C ATOM 1139 O TYR A 73 61.207 -3.008 -5.429 1.00 0.00 O ATOM 1140 CB TYR A 73 61.145 -0.173 -7.704 1.00 0.00 C ATOM 1141 CG TYR A 73 62.355 0.672 -8.030 1.00 0.00 C ATOM 1142 CD1 TYR A 73 62.362 2.033 -7.758 1.00 0.00 C ATOM 1143 CD2 TYR A 73 63.445 0.084 -8.662 1.00 0.00 C ATOM 1144 CE1 TYR A 73 63.459 2.805 -8.132 1.00 0.00 C ATOM 1145 CE2 TYR A 73 64.544 0.842 -9.019 1.00 0.00 C ATOM 1146 CZ TYR A 73 64.555 2.211 -8.767 1.00 0.00 C ATOM 1147 OH TYR A 73 65.644 2.968 -9.132 1.00 0.00 O ATOM 0 H TYR A 73 62.533 0.180 -4.903 1.00 0.00 H new ATOM 0 HA TYR A 73 60.441 -0.193 -5.656 1.00 0.00 H new ATOM 0 HB2 TYR A 73 61.086 -0.999 -8.412 1.00 0.00 H new ATOM 0 HB3 TYR A 73 60.245 0.427 -7.837 1.00 0.00 H new ATOM 0 HD1 TYR A 73 61.521 2.491 -7.259 1.00 0.00 H new ATOM 0 HD2 TYR A 73 63.433 -0.975 -8.876 1.00 0.00 H new ATOM 0 HE1 TYR A 73 63.464 3.866 -7.931 1.00 0.00 H new ATOM 0 HE2 TYR A 73 65.393 0.373 -9.493 1.00 0.00 H new ATOM 0 HH TYR A 73 65.450 3.916 -8.976 1.00 0.00 H new ATOM 1157 N LEU A 74 59.857 -2.636 -7.133 1.00 0.00 N ATOM 1158 CA LEU A 74 59.388 -4.063 -7.156 1.00 0.00 C ATOM 1159 C LEU A 74 60.255 -4.913 -8.128 1.00 0.00 C ATOM 1160 O LEU A 74 59.767 -5.854 -8.740 1.00 0.00 O ATOM 1161 CB LEU A 74 57.905 -4.084 -7.587 1.00 0.00 C ATOM 1162 CG LEU A 74 57.115 -5.086 -6.728 1.00 0.00 C ATOM 1163 CD1 LEU A 74 55.785 -4.464 -6.291 1.00 0.00 C ATOM 1164 CD2 LEU A 74 56.824 -6.341 -7.552 1.00 0.00 C ATOM 0 H LEU A 74 59.437 -2.035 -7.842 1.00 0.00 H new ATOM 0 HA LEU A 74 59.489 -4.499 -6.162 1.00 0.00 H new ATOM 0 HB2 LEU A 74 57.475 -3.088 -7.484 1.00 0.00 H new ATOM 0 HB3 LEU A 74 57.829 -4.357 -8.639 1.00 0.00 H new ATOM 0 HG LEU A 74 57.705 -5.343 -5.848 1.00 0.00 H new ATOM 0 HD11 LEU A 74 55.231 -5.179 -5.683 1.00 0.00 H new ATOM 0 HD12 LEU A 74 55.979 -3.564 -5.707 1.00 0.00 H new ATOM 0 HD13 LEU A 74 55.198 -4.205 -7.172 1.00 0.00 H new ATOM 0 HD21 LEU A 74 56.264 -7.053 -6.945 1.00 0.00 H new ATOM 0 HD22 LEU A 74 56.237 -6.072 -8.430 1.00 0.00 H new ATOM 0 HD23 LEU A 74 57.763 -6.794 -7.869 1.00 0.00 H new ATOM 1176 N LEU A 75 61.532 -4.592 -8.267 1.00 0.00 N ATOM 1177 CA LEU A 75 62.431 -5.372 -9.179 1.00 0.00 C ATOM 1178 C LEU A 75 63.391 -6.234 -8.329 1.00 0.00 C ATOM 1179 O LEU A 75 63.210 -7.440 -8.313 1.00 0.00 O ATOM 1180 CB LEU A 75 63.217 -4.397 -10.081 1.00 0.00 C ATOM 1181 CG LEU A 75 62.264 -3.700 -11.068 1.00 0.00 C ATOM 1182 CD1 LEU A 75 62.938 -2.452 -11.635 1.00 0.00 C ATOM 1183 CD2 LEU A 75 61.928 -4.645 -12.227 1.00 0.00 C ATOM 1184 OXT LEU A 75 64.271 -5.682 -7.677 1.00 0.00 O ATOM 0 H LEU A 75 61.985 -3.818 -7.782 1.00 0.00 H new ATOM 0 HA LEU A 75 61.842 -6.031 -9.816 1.00 0.00 H new ATOM 0 HB2 LEU A 75 63.725 -3.653 -9.468 1.00 0.00 H new ATOM 0 HB3 LEU A 75 63.988 -4.939 -10.629 1.00 0.00 H new ATOM 0 HG LEU A 75 61.351 -3.426 -10.540 1.00 0.00 H new ATOM 0 HD11 LEU A 75 62.262 -1.959 -12.334 1.00 0.00 H new ATOM 0 HD12 LEU A 75 63.181 -1.768 -10.822 1.00 0.00 H new ATOM 0 HD13 LEU A 75 63.853 -2.737 -12.155 1.00 0.00 H new ATOM 0 HD21 LEU A 75 61.253 -4.144 -12.921 1.00 0.00 H new ATOM 0 HD22 LEU A 75 62.844 -4.922 -12.748 1.00 0.00 H new ATOM 0 HD23 LEU A 75 61.447 -5.542 -11.837 1.00 0.00 H new