USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 274 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 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 8 THR OG1 : rot -4:sc= 0.138 USER MOD Set 2.2: A 9 ASN : amide:sc= -0.0129 K(o=0.13,f=-0.84) USER MOD Single : A 4 THR OG1 : rot -34:sc= 0.0913 USER MOD Single : A 6 SER OG : rot 45:sc= 0.998 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.4 X(o=-0.4,f=-0.68) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -6.96! C(o=-8.6!,f=-7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 152:sc= -0.091 (180deg=-0.469) USER MOD Single : A 21 THR OG1 : rot -11:sc= 1.08 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.408 K(o=-0.41,f=-3.4!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.78! C(o=-2.1!,f=-0.78!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 1.689 -2.823 -8.259 1.00 0.00 N ATOM 2 CA THR A 4 2.745 -2.866 -7.208 1.00 0.00 C ATOM 3 C THR A 4 3.285 -1.454 -6.972 1.00 0.00 C ATOM 4 O THR A 4 3.196 -0.594 -7.826 1.00 0.00 O ATOM 5 CB THR A 4 3.887 -3.777 -7.670 1.00 0.00 C ATOM 6 OG1 THR A 4 4.458 -3.258 -8.863 1.00 0.00 O ATOM 7 CG2 THR A 4 3.346 -5.185 -7.931 1.00 0.00 C ATOM 0 HA THR A 4 2.321 -3.254 -6.282 1.00 0.00 H new ATOM 0 HB THR A 4 4.651 -3.821 -6.893 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.759 -2.832 -9.402 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.159 -5.832 -8.260 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.913 -5.584 -7.014 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.580 -5.143 -8.706 1.00 0.00 H new ATOM 17 N ILE A 5 3.843 -1.208 -5.819 1.00 0.00 N ATOM 18 CA ILE A 5 4.387 0.149 -5.531 1.00 0.00 C ATOM 19 C ILE A 5 5.777 0.022 -4.907 1.00 0.00 C ATOM 20 O ILE A 5 6.173 -1.031 -4.450 1.00 0.00 O ATOM 21 CB ILE A 5 3.467 0.874 -4.547 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.001 0.579 -4.893 1.00 0.00 C ATOM 23 CG2 ILE A 5 3.725 2.382 -4.623 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.565 1.426 -6.093 1.00 0.00 C ATOM 0 H ILE A 5 3.946 -1.887 -5.065 1.00 0.00 H new ATOM 0 HA ILE A 5 4.449 0.713 -6.462 1.00 0.00 H new ATOM 0 HB ILE A 5 3.671 0.523 -3.535 1.00 0.00 H new ATOM 0 HG12 ILE A 5 1.879 -0.480 -5.121 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.365 0.796 -4.034 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.070 2.899 -3.922 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.764 2.587 -4.366 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.525 2.735 -5.635 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.524 1.210 -6.331 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.670 2.483 -5.849 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.191 1.188 -6.953 1.00 0.00 H new ATOM 36 N SER A 6 6.513 1.097 -4.875 1.00 0.00 N ATOM 37 CA SER A 6 7.873 1.060 -4.269 1.00 0.00 C ATOM 38 C SER A 6 7.931 2.098 -3.151 1.00 0.00 C ATOM 39 O SER A 6 8.419 3.196 -3.330 1.00 0.00 O ATOM 40 CB SER A 6 8.919 1.392 -5.331 1.00 0.00 C ATOM 41 OG SER A 6 8.648 2.679 -5.871 1.00 0.00 O ATOM 0 H SER A 6 6.230 2.005 -5.244 1.00 0.00 H new ATOM 0 HA SER A 6 8.078 0.066 -3.870 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.917 1.371 -4.894 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.902 0.642 -6.122 1.00 0.00 H new ATOM 0 HG SER A 6 8.439 3.302 -5.144 1.00 0.00 H new ATOM 47 N CYS A 7 7.410 1.766 -2.004 1.00 0.00 N ATOM 48 CA CYS A 7 7.406 2.740 -0.879 1.00 0.00 C ATOM 49 C CYS A 7 8.044 2.122 0.364 1.00 0.00 C ATOM 50 O CYS A 7 8.003 0.925 0.568 1.00 0.00 O ATOM 51 CB CYS A 7 5.958 3.114 -0.555 1.00 0.00 C ATOM 52 SG CYS A 7 4.925 1.627 -0.642 1.00 0.00 S ATOM 0 H CYS A 7 6.986 0.862 -1.797 1.00 0.00 H new ATOM 0 HA CYS A 7 7.976 3.622 -1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.898 3.556 0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.597 3.864 -1.259 1.00 0.00 H new ATOM 57 N THR A 8 8.611 2.939 1.206 1.00 0.00 N ATOM 58 CA THR A 8 9.230 2.417 2.455 1.00 0.00 C ATOM 59 C THR A 8 8.391 2.887 3.648 1.00 0.00 C ATOM 60 O THR A 8 8.752 2.696 4.792 1.00 0.00 O ATOM 61 CB THR A 8 10.658 2.951 2.583 1.00 0.00 C ATOM 62 OG1 THR A 8 10.621 4.359 2.763 1.00 0.00 O ATOM 63 CG2 THR A 8 11.443 2.616 1.313 1.00 0.00 C ATOM 0 H THR A 8 8.673 3.950 1.082 1.00 0.00 H new ATOM 0 HA THR A 8 9.262 1.328 2.430 1.00 0.00 H new ATOM 0 HB THR A 8 11.145 2.489 3.442 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.695 4.674 2.693 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.461 2.996 1.403 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.470 1.535 1.177 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.958 3.078 0.453 1.00 0.00 H new ATOM 71 N ASN A 9 7.265 3.500 3.380 1.00 0.00 N ATOM 72 CA ASN A 9 6.387 3.986 4.480 1.00 0.00 C ATOM 73 C ASN A 9 4.930 3.694 4.106 1.00 0.00 C ATOM 74 O ASN A 9 4.641 3.366 2.974 1.00 0.00 O ATOM 75 CB ASN A 9 6.578 5.496 4.666 1.00 0.00 C ATOM 76 CG ASN A 9 7.997 5.891 4.246 1.00 0.00 C ATOM 77 OD1 ASN A 9 8.269 6.060 3.074 1.00 0.00 O ATOM 78 ND2 ASN A 9 8.918 6.043 5.157 1.00 0.00 N ATOM 0 H ASN A 9 6.917 3.684 2.439 1.00 0.00 H new ATOM 0 HA ASN A 9 6.643 3.480 5.411 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.847 6.041 4.070 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.407 5.769 5.707 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.866 6.304 4.885 1.00 0.00 H new ATOM 0 HD22 ASN A 9 8.690 5.901 6.141 1.00 0.00 H new ATOM 85 N PRO A 10 4.055 3.812 5.069 1.00 0.00 N ATOM 86 CA PRO A 10 2.616 3.551 4.872 1.00 0.00 C ATOM 87 C PRO A 10 1.930 4.723 4.158 1.00 0.00 C ATOM 88 O PRO A 10 0.967 4.545 3.440 1.00 0.00 O ATOM 89 CB PRO A 10 2.083 3.401 6.298 1.00 0.00 C ATOM 90 CG PRO A 10 3.090 4.129 7.220 1.00 0.00 C ATOM 91 CD PRO A 10 4.416 4.215 6.443 1.00 0.00 C ATOM 0 HA PRO A 10 2.430 2.676 4.249 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.088 3.837 6.389 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.996 2.349 6.571 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.728 5.124 7.480 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.223 3.584 8.155 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.828 5.224 6.467 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.170 3.553 6.867 1.00 0.00 H new ATOM 99 N LYS A 11 2.410 5.917 4.359 1.00 0.00 N ATOM 100 CA LYS A 11 1.780 7.103 3.704 1.00 0.00 C ATOM 101 C LYS A 11 1.685 6.889 2.188 1.00 0.00 C ATOM 102 O LYS A 11 0.905 7.531 1.513 1.00 0.00 O ATOM 103 CB LYS A 11 2.628 8.344 3.986 1.00 0.00 C ATOM 104 CG LYS A 11 1.735 9.470 4.510 1.00 0.00 C ATOM 105 CD LYS A 11 2.522 10.783 4.518 1.00 0.00 C ATOM 106 CE LYS A 11 1.610 11.923 4.972 1.00 0.00 C ATOM 107 NZ LYS A 11 1.265 12.780 3.802 1.00 0.00 N ATOM 0 H LYS A 11 3.214 6.127 4.950 1.00 0.00 H new ATOM 0 HA LYS A 11 0.776 7.237 4.106 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.401 8.109 4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.136 8.663 3.076 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.849 9.568 3.882 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.388 9.235 5.516 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.379 10.701 5.186 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.913 10.991 3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.702 11.520 5.421 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.108 12.518 5.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.645 13.556 4.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.135 13.175 3.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.774 12.208 3.086 1.00 0.00 H new ATOM 121 N GLN A 12 2.478 6.006 1.645 1.00 0.00 N ATOM 122 CA GLN A 12 2.439 5.772 0.176 1.00 0.00 C ATOM 123 C GLN A 12 1.314 4.793 -0.176 1.00 0.00 C ATOM 124 O GLN A 12 0.525 5.032 -1.072 1.00 0.00 O ATOM 125 CB GLN A 12 3.778 5.186 -0.261 1.00 0.00 C ATOM 126 CG GLN A 12 4.000 5.486 -1.738 1.00 0.00 C ATOM 127 CD GLN A 12 5.242 6.362 -1.901 1.00 0.00 C ATOM 128 OE1 GLN A 12 5.455 7.283 -1.138 1.00 0.00 O ATOM 129 NE2 GLN A 12 6.080 6.111 -2.869 1.00 0.00 N ATOM 0 H GLN A 12 3.152 5.436 2.157 1.00 0.00 H new ATOM 0 HA GLN A 12 2.254 6.716 -0.337 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.586 5.612 0.334 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.790 4.109 -0.091 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.122 4.557 -2.294 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.128 5.993 -2.152 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.902 5.338 -3.510 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.913 6.688 -2.985 1.00 0.00 H new ATOM 138 N CYS A 13 1.239 3.687 0.511 1.00 0.00 N ATOM 139 CA CYS A 13 0.172 2.695 0.205 1.00 0.00 C ATOM 140 C CYS A 13 -1.145 3.149 0.836 1.00 0.00 C ATOM 141 O CYS A 13 -2.182 2.554 0.625 1.00 0.00 O ATOM 142 CB CYS A 13 0.567 1.330 0.769 1.00 0.00 C ATOM 143 SG CYS A 13 1.784 0.557 -0.324 1.00 0.00 S ATOM 0 H CYS A 13 1.870 3.428 1.270 1.00 0.00 H new ATOM 0 HA CYS A 13 0.047 2.618 -0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.982 1.444 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.313 0.693 0.860 1.00 0.00 H new ATOM 148 N TYR A 14 -1.115 4.203 1.607 1.00 0.00 N ATOM 149 CA TYR A 14 -2.361 4.690 2.239 1.00 0.00 C ATOM 150 C TYR A 14 -3.284 5.256 1.152 1.00 0.00 C ATOM 151 O TYR A 14 -4.412 4.825 1.017 1.00 0.00 O ATOM 152 CB TYR A 14 -2.012 5.767 3.266 1.00 0.00 C ATOM 153 CG TYR A 14 -2.031 5.174 4.656 1.00 0.00 C ATOM 154 CD1 TYR A 14 -3.050 4.289 5.029 1.00 0.00 C ATOM 155 CD2 TYR A 14 -1.028 5.512 5.572 1.00 0.00 C ATOM 156 CE1 TYR A 14 -3.063 3.742 6.317 1.00 0.00 C ATOM 157 CE2 TYR A 14 -1.041 4.965 6.859 1.00 0.00 C ATOM 158 CZ TYR A 14 -2.058 4.079 7.231 1.00 0.00 C ATOM 159 OH TYR A 14 -2.071 3.539 8.501 1.00 0.00 O ATOM 0 H TYR A 14 -0.278 4.744 1.823 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.875 3.874 2.747 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.027 6.182 3.051 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.725 6.589 3.201 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.825 4.029 4.323 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.243 6.196 5.285 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.849 3.060 6.606 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.267 5.226 7.565 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.303 3.876 9.007 1.00 0.00 H new ATOM 169 N PRO A 15 -2.768 6.188 0.388 1.00 0.00 N ATOM 170 CA PRO A 15 -3.518 6.808 -0.719 1.00 0.00 C ATOM 171 C PRO A 15 -3.610 5.873 -1.932 1.00 0.00 C ATOM 172 O PRO A 15 -4.647 5.750 -2.551 1.00 0.00 O ATOM 173 CB PRO A 15 -2.711 8.066 -1.047 1.00 0.00 C ATOM 174 CG PRO A 15 -1.289 7.859 -0.473 1.00 0.00 C ATOM 175 CD PRO A 15 -1.393 6.714 0.554 1.00 0.00 C ATOM 0 HA PRO A 15 -4.551 7.028 -0.450 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.671 8.228 -2.124 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.178 8.948 -0.609 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.584 7.607 -1.265 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.925 8.771 -0.001 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.647 5.942 0.364 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.226 7.075 1.569 1.00 0.00 H new ATOM 183 N HIS A 16 -2.538 5.220 -2.281 1.00 0.00 N ATOM 184 CA HIS A 16 -2.568 4.301 -3.455 1.00 0.00 C ATOM 185 C HIS A 16 -3.690 3.274 -3.274 1.00 0.00 C ATOM 186 O HIS A 16 -4.403 2.949 -4.202 1.00 0.00 O ATOM 187 CB HIS A 16 -1.218 3.582 -3.573 1.00 0.00 C ATOM 188 CG HIS A 16 -1.348 2.388 -4.481 1.00 0.00 C ATOM 189 ND1 HIS A 16 -0.927 1.088 -4.351 1.00 0.00 N flip ATOM 190 CD2 HIS A 16 -1.985 2.459 -5.710 1.00 0.00 C flip ATOM 191 CE1 HIS A 16 -1.295 0.361 -5.480 1.00 0.00 C flip ATOM 192 NE2 HIS A 16 -1.930 1.234 -6.266 1.00 0.00 N flip ATOM 0 H HIS A 16 -1.639 5.282 -1.803 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.752 4.874 -4.364 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.465 4.266 -3.964 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.878 3.264 -2.587 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.442 3.337 -6.143 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.107 -0.684 -5.678 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.325 1.001 -7.177 1.00 0.00 H new ATOM 200 N CYS A 17 -3.851 2.757 -2.086 1.00 0.00 N ATOM 201 CA CYS A 17 -4.925 1.750 -1.854 1.00 0.00 C ATOM 202 C CYS A 17 -6.246 2.465 -1.560 1.00 0.00 C ATOM 203 O CYS A 17 -7.314 1.910 -1.727 1.00 0.00 O ATOM 204 CB CYS A 17 -4.550 0.867 -0.660 1.00 0.00 C ATOM 205 SG CYS A 17 -2.877 0.214 -0.894 1.00 0.00 S ATOM 0 H CYS A 17 -3.287 2.988 -1.268 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.037 1.132 -2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.601 1.444 0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.262 0.047 -0.563 1.00 0.00 H new ATOM 210 N LYS A 18 -6.184 3.691 -1.119 1.00 0.00 N ATOM 211 CA LYS A 18 -7.434 4.437 -0.810 1.00 0.00 C ATOM 212 C LYS A 18 -8.326 4.495 -2.054 1.00 0.00 C ATOM 213 O LYS A 18 -9.516 4.724 -1.964 1.00 0.00 O ATOM 214 CB LYS A 18 -7.078 5.858 -0.368 1.00 0.00 C ATOM 215 CG LYS A 18 -8.248 6.462 0.413 1.00 0.00 C ATOM 216 CD LYS A 18 -9.130 7.278 -0.533 1.00 0.00 C ATOM 217 CE LYS A 18 -9.286 8.700 0.011 1.00 0.00 C ATOM 218 NZ LYS A 18 -10.635 9.224 -0.343 1.00 0.00 N ATOM 0 H LYS A 18 -5.320 4.208 -0.959 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.971 3.928 -0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.182 5.843 0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.852 6.474 -1.238 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.834 5.670 0.880 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.873 7.097 1.216 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.686 7.305 -1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.108 6.806 -0.633 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.156 8.703 1.093 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.513 9.346 -0.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.740 10.190 0.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.742 9.236 -1.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.365 8.612 0.074 1.00 0.00 H new ATOM 232 N LYS A 19 -7.764 4.295 -3.216 1.00 0.00 N ATOM 233 CA LYS A 19 -8.589 4.348 -4.460 1.00 0.00 C ATOM 234 C LYS A 19 -8.618 2.967 -5.116 1.00 0.00 C ATOM 235 O LYS A 19 -9.489 2.663 -5.907 1.00 0.00 O ATOM 236 CB LYS A 19 -7.991 5.360 -5.449 1.00 0.00 C ATOM 237 CG LYS A 19 -6.980 6.265 -4.739 1.00 0.00 C ATOM 238 CD LYS A 19 -6.703 7.499 -5.601 1.00 0.00 C ATOM 239 CE LYS A 19 -5.241 7.919 -5.439 1.00 0.00 C ATOM 240 NZ LYS A 19 -4.361 6.921 -6.107 1.00 0.00 N ATOM 0 H LYS A 19 -6.773 4.098 -3.359 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.601 4.655 -4.197 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.504 4.833 -6.269 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.786 5.964 -5.886 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.368 6.568 -3.766 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.054 5.720 -4.557 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.915 7.279 -6.647 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.362 8.316 -5.307 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.085 8.906 -5.874 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.988 7.993 -4.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.485 7.385 -6.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.129 6.160 -5.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.854 6.520 -6.930 1.00 0.00 H new ATOM 254 N GLU A 20 -7.667 2.131 -4.804 1.00 0.00 N ATOM 255 CA GLU A 20 -7.633 0.776 -5.416 1.00 0.00 C ATOM 256 C GLU A 20 -8.794 -0.068 -4.885 1.00 0.00 C ATOM 257 O GLU A 20 -9.492 -0.720 -5.635 1.00 0.00 O ATOM 258 CB GLU A 20 -6.309 0.095 -5.066 1.00 0.00 C ATOM 259 CG GLU A 20 -5.197 0.662 -5.949 1.00 0.00 C ATOM 260 CD GLU A 20 -5.473 0.300 -7.409 1.00 0.00 C ATOM 261 OE1 GLU A 20 -6.167 -0.679 -7.634 1.00 0.00 O ATOM 262 OE2 GLU A 20 -4.988 1.006 -8.277 1.00 0.00 O ATOM 0 H GLU A 20 -6.910 2.330 -4.150 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.725 0.870 -6.498 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.071 0.256 -4.015 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.391 -0.982 -5.213 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.144 1.745 -5.835 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.232 0.261 -5.640 1.00 0.00 H new ATOM 269 N THR A 21 -9.001 -0.069 -3.598 1.00 0.00 N ATOM 270 CA THR A 21 -10.111 -0.879 -3.025 1.00 0.00 C ATOM 271 C THR A 21 -10.938 -0.017 -2.068 1.00 0.00 C ATOM 272 O THR A 21 -11.751 -0.516 -1.315 1.00 0.00 O ATOM 273 CB THR A 21 -9.523 -2.070 -2.263 1.00 0.00 C ATOM 274 OG1 THR A 21 -10.559 -2.737 -1.554 1.00 0.00 O ATOM 275 CG2 THR A 21 -8.462 -1.574 -1.279 1.00 0.00 C ATOM 0 H THR A 21 -8.450 0.456 -2.919 1.00 0.00 H new ATOM 0 HA THR A 21 -10.753 -1.238 -3.829 1.00 0.00 H new ATOM 0 HB THR A 21 -9.064 -2.763 -2.968 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.372 -2.189 -1.570 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.044 -2.422 -0.737 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.668 -1.066 -1.826 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.917 -0.880 -0.572 1.00 0.00 H new ATOM 283 N GLY A 22 -10.740 1.273 -2.092 1.00 0.00 N ATOM 284 CA GLY A 22 -11.514 2.163 -1.188 1.00 0.00 C ATOM 285 C GLY A 22 -10.830 2.226 0.179 1.00 0.00 C ATOM 286 O GLY A 22 -10.682 3.281 0.762 1.00 0.00 O ATOM 0 H GLY A 22 -10.073 1.748 -2.701 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.584 3.162 -1.617 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.533 1.791 -1.079 1.00 0.00 H new ATOM 290 N TYR A 23 -10.410 1.103 0.695 1.00 0.00 N ATOM 291 CA TYR A 23 -9.736 1.102 2.021 1.00 0.00 C ATOM 292 C TYR A 23 -8.272 1.525 1.842 1.00 0.00 C ATOM 293 O TYR A 23 -7.531 0.877 1.131 1.00 0.00 O ATOM 294 CB TYR A 23 -9.787 -0.307 2.616 1.00 0.00 C ATOM 295 CG TYR A 23 -11.160 -0.575 3.193 1.00 0.00 C ATOM 296 CD1 TYR A 23 -12.261 0.192 2.786 1.00 0.00 C ATOM 297 CD2 TYR A 23 -11.332 -1.596 4.137 1.00 0.00 C ATOM 298 CE1 TYR A 23 -13.529 -0.062 3.322 1.00 0.00 C ATOM 299 CE2 TYR A 23 -12.601 -1.849 4.671 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.699 -1.083 4.264 1.00 0.00 C ATOM 301 OH TYR A 23 -14.949 -1.333 4.793 1.00 0.00 O ATOM 0 H TYR A 23 -10.505 0.188 0.255 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.241 1.798 2.690 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.556 -1.044 1.847 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.030 -0.410 3.394 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.131 0.979 2.058 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.486 -2.188 4.453 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.376 0.530 3.009 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.733 -2.637 5.398 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.892 -2.075 5.431 1.00 0.00 H new ATOM 311 N PRO A 24 -7.895 2.598 2.491 1.00 0.00 N ATOM 312 CA PRO A 24 -6.519 3.121 2.416 1.00 0.00 C ATOM 313 C PRO A 24 -5.582 2.273 3.280 1.00 0.00 C ATOM 314 O PRO A 24 -4.378 2.295 3.112 1.00 0.00 O ATOM 315 CB PRO A 24 -6.643 4.545 2.964 1.00 0.00 C ATOM 316 CG PRO A 24 -7.925 4.569 3.831 1.00 0.00 C ATOM 317 CD PRO A 24 -8.794 3.387 3.359 1.00 0.00 C ATOM 0 HA PRO A 24 -6.103 3.099 1.409 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.768 4.811 3.557 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.709 5.269 2.152 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.680 4.472 4.889 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.456 5.513 3.712 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.154 2.796 4.201 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.672 3.732 2.813 1.00 0.00 H new ATOM 325 N ASN A 25 -6.123 1.522 4.200 1.00 0.00 N ATOM 326 CA ASN A 25 -5.264 0.671 5.068 1.00 0.00 C ATOM 327 C ASN A 25 -4.337 -0.173 4.190 1.00 0.00 C ATOM 328 O ASN A 25 -4.776 -1.031 3.452 1.00 0.00 O ATOM 329 CB ASN A 25 -6.147 -0.251 5.911 1.00 0.00 C ATOM 330 CG ASN A 25 -6.225 0.287 7.340 1.00 0.00 C ATOM 331 OD1 ASN A 25 -5.413 1.095 7.742 1.00 0.00 O ATOM 332 ND2 ASN A 25 -7.178 -0.130 8.127 1.00 0.00 N ATOM 0 H ASN A 25 -7.124 1.462 4.387 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.668 1.304 5.726 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.146 -0.311 5.479 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.739 -1.262 5.913 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.242 0.223 9.082 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.859 -0.809 7.787 1.00 0.00 H new ATOM 339 N ALA A 26 -3.056 0.064 4.263 1.00 0.00 N ATOM 340 CA ALA A 26 -2.106 -0.727 3.430 1.00 0.00 C ATOM 341 C ALA A 26 -0.693 -0.590 3.997 1.00 0.00 C ATOM 342 O ALA A 26 -0.410 0.294 4.780 1.00 0.00 O ATOM 343 CB ALA A 26 -2.132 -0.202 1.993 1.00 0.00 C ATOM 0 H ALA A 26 -2.627 0.769 4.862 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.400 -1.777 3.440 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.438 -0.779 1.382 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.139 -0.300 1.588 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.837 0.847 1.984 1.00 0.00 H new ATOM 349 N LYS A 27 0.196 -1.460 3.603 1.00 0.00 N ATOM 350 CA LYS A 27 1.593 -1.385 4.115 1.00 0.00 C ATOM 351 C LYS A 27 2.569 -1.582 2.953 1.00 0.00 C ATOM 352 O LYS A 27 2.210 -2.090 1.909 1.00 0.00 O ATOM 353 CB LYS A 27 1.810 -2.485 5.156 1.00 0.00 C ATOM 354 CG LYS A 27 0.914 -2.223 6.368 1.00 0.00 C ATOM 355 CD LYS A 27 1.357 -3.109 7.533 1.00 0.00 C ATOM 356 CE LYS A 27 0.381 -4.276 7.686 1.00 0.00 C ATOM 357 NZ LYS A 27 1.063 -5.406 8.378 1.00 0.00 N ATOM 0 H LYS A 27 0.015 -2.220 2.948 1.00 0.00 H new ATOM 0 HA LYS A 27 1.764 -0.411 4.573 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.581 -3.459 4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.856 -2.510 5.462 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.970 -1.173 6.654 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.126 -2.429 6.116 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.365 -3.485 7.355 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.392 -2.527 8.454 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.493 -3.961 8.256 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.025 -4.597 6.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.400 -6.200 8.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.884 -5.712 7.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.382 -5.096 9.318 1.00 0.00 H new ATOM 371 N CYS A 28 3.801 -1.187 3.125 1.00 0.00 N ATOM 372 CA CYS A 28 4.795 -1.356 2.029 1.00 0.00 C ATOM 373 C CYS A 28 5.785 -2.457 2.411 1.00 0.00 C ATOM 374 O CYS A 28 6.506 -2.347 3.383 1.00 0.00 O ATOM 375 CB CYS A 28 5.556 -0.046 1.811 1.00 0.00 C ATOM 376 SG CYS A 28 4.406 1.247 1.274 1.00 0.00 S ATOM 0 H CYS A 28 4.161 -0.755 3.976 1.00 0.00 H new ATOM 0 HA CYS A 28 4.275 -1.628 1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.052 0.255 2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.335 -0.187 1.062 1.00 0.00 H new ATOM 381 N MET A 29 5.828 -3.517 1.655 1.00 0.00 N ATOM 382 CA MET A 29 6.773 -4.623 1.976 1.00 0.00 C ATOM 383 C MET A 29 8.085 -4.402 1.221 1.00 0.00 C ATOM 384 O MET A 29 8.377 -3.313 0.773 1.00 0.00 O ATOM 385 CB MET A 29 6.150 -5.958 1.561 1.00 0.00 C ATOM 386 CG MET A 29 5.766 -6.752 2.812 1.00 0.00 C ATOM 387 SD MET A 29 7.262 -7.377 3.619 1.00 0.00 S ATOM 388 CE MET A 29 6.609 -7.420 5.307 1.00 0.00 C ATOM 0 H MET A 29 5.250 -3.666 0.828 1.00 0.00 H new ATOM 0 HA MET A 29 6.974 -4.639 3.047 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.269 -5.784 0.943 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.855 -6.529 0.957 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.208 -6.118 3.500 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.113 -7.582 2.542 1.00 0.00 H new ATOM 0 HE1 MET A 29 7.380 -7.783 5.986 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.306 -6.417 5.605 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.747 -8.086 5.347 1.00 0.00 H new ATOM 398 N ASN A 30 8.881 -5.425 1.086 1.00 0.00 N ATOM 399 CA ASN A 30 10.181 -5.276 0.369 1.00 0.00 C ATOM 400 C ASN A 30 9.971 -4.543 -0.960 1.00 0.00 C ATOM 401 O ASN A 30 9.728 -5.151 -1.984 1.00 0.00 O ATOM 402 CB ASN A 30 10.768 -6.660 0.094 1.00 0.00 C ATOM 403 CG ASN A 30 9.693 -7.553 -0.527 1.00 0.00 C ATOM 404 OD1 ASN A 30 9.082 -8.432 0.219 1.00 0.00 O flip ATOM 405 ND2 ASN A 30 9.405 -7.448 -1.702 1.00 0.00 N flip ATOM 0 H ASN A 30 8.688 -6.361 1.442 1.00 0.00 H new ATOM 0 HA ASN A 30 10.865 -4.698 0.990 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.622 -6.578 -0.579 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.134 -7.103 1.020 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.883 -6.761 -2.285 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.685 -8.047 -2.106 1.00 0.00 H new ATOM 412 N ARG A 31 10.072 -3.242 -0.954 1.00 0.00 N ATOM 413 CA ARG A 31 9.890 -2.472 -2.217 1.00 0.00 C ATOM 414 C ARG A 31 8.582 -2.890 -2.890 1.00 0.00 C ATOM 415 O ARG A 31 8.511 -3.037 -4.094 1.00 0.00 O ATOM 416 CB ARG A 31 11.065 -2.755 -3.156 1.00 0.00 C ATOM 417 CG ARG A 31 12.369 -2.332 -2.475 1.00 0.00 C ATOM 418 CD ARG A 31 13.464 -2.153 -3.527 1.00 0.00 C ATOM 419 NE ARG A 31 14.761 -2.633 -2.971 1.00 0.00 N ATOM 420 CZ ARG A 31 15.801 -2.755 -3.750 1.00 0.00 C ATOM 421 NH1 ARG A 31 16.214 -1.735 -4.451 1.00 0.00 N ATOM 422 NH2 ARG A 31 16.425 -3.898 -3.828 1.00 0.00 N ATOM 0 H ARG A 31 10.273 -2.678 -0.128 1.00 0.00 H new ATOM 0 HA ARG A 31 9.852 -1.406 -1.992 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.099 -3.815 -3.406 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.937 -2.211 -4.092 1.00 0.00 H new ATOM 0 HG2 ARG A 31 12.220 -1.401 -1.929 1.00 0.00 H new ATOM 0 HG3 ARG A 31 12.671 -3.084 -1.746 1.00 0.00 H new ATOM 0 HD2 ARG A 31 13.213 -2.711 -4.429 1.00 0.00 H new ATOM 0 HD3 ARG A 31 13.543 -1.104 -3.812 1.00 0.00 H new ATOM 0 HE ARG A 31 14.836 -2.866 -1.981 1.00 0.00 H new ATOM 0 HH11 ARG A 31 15.724 -0.842 -4.390 1.00 0.00 H new ATOM 0 HH12 ARG A 31 17.027 -1.830 -5.060 1.00 0.00 H new ATOM 0 HH21 ARG A 31 16.100 -4.695 -3.281 1.00 0.00 H new ATOM 0 HH22 ARG A 31 17.238 -3.995 -4.436 1.00 0.00 H new ATOM 436 N LYS A 32 7.546 -3.079 -2.122 1.00 0.00 N ATOM 437 CA LYS A 32 6.242 -3.484 -2.718 1.00 0.00 C ATOM 438 C LYS A 32 5.097 -2.898 -1.888 1.00 0.00 C ATOM 439 O LYS A 32 5.313 -2.279 -0.864 1.00 0.00 O ATOM 440 CB LYS A 32 6.136 -5.011 -2.731 1.00 0.00 C ATOM 441 CG LYS A 32 6.050 -5.533 -1.296 1.00 0.00 C ATOM 442 CD LYS A 32 4.932 -6.571 -1.202 1.00 0.00 C ATOM 443 CE LYS A 32 5.522 -7.917 -0.780 1.00 0.00 C ATOM 444 NZ LYS A 32 4.622 -9.015 -1.233 1.00 0.00 N ATOM 0 H LYS A 32 7.545 -2.971 -1.108 1.00 0.00 H new ATOM 0 HA LYS A 32 6.179 -3.109 -3.739 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.255 -5.319 -3.294 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.002 -5.441 -3.234 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.000 -5.978 -1.001 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.856 -4.710 -0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.181 -6.248 -0.481 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.429 -6.668 -2.164 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.514 -8.043 -1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.640 -7.952 0.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.021 -9.932 -0.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.684 -8.896 -0.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.532 -8.985 -2.269 1.00 0.00 H new ATOM 458 N CYS A 33 3.881 -3.085 -2.322 1.00 0.00 N ATOM 459 CA CYS A 33 2.725 -2.535 -1.558 1.00 0.00 C ATOM 460 C CYS A 33 1.822 -3.682 -1.099 1.00 0.00 C ATOM 461 O CYS A 33 1.881 -4.779 -1.616 1.00 0.00 O ATOM 462 CB CYS A 33 1.929 -1.584 -2.454 1.00 0.00 C ATOM 463 SG CYS A 33 0.696 -0.709 -1.460 1.00 0.00 S ATOM 0 H CYS A 33 3.638 -3.594 -3.172 1.00 0.00 H new ATOM 0 HA CYS A 33 3.091 -1.992 -0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.600 -0.870 -2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.439 -2.143 -3.251 1.00 0.00 H new ATOM 468 N LYS A 34 0.984 -3.433 -0.129 1.00 0.00 N ATOM 469 CA LYS A 34 0.074 -4.506 0.366 1.00 0.00 C ATOM 470 C LYS A 34 -1.221 -3.875 0.882 1.00 0.00 C ATOM 471 O LYS A 34 -1.398 -3.677 2.068 1.00 0.00 O ATOM 472 CB LYS A 34 0.759 -5.271 1.502 1.00 0.00 C ATOM 473 CG LYS A 34 0.357 -6.746 1.443 1.00 0.00 C ATOM 474 CD LYS A 34 0.716 -7.429 2.765 1.00 0.00 C ATOM 475 CE LYS A 34 2.203 -7.220 3.061 1.00 0.00 C ATOM 476 NZ LYS A 34 2.477 -7.555 4.487 1.00 0.00 N ATOM 0 H LYS A 34 0.890 -2.533 0.342 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.156 -5.194 -0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.841 -5.175 1.418 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.475 -4.844 2.464 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.713 -6.835 1.255 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.868 -7.240 0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.112 -7.018 3.574 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.492 -8.494 2.709 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.807 -7.848 2.406 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.483 -6.186 2.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.487 -7.413 4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.911 -6.938 5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.224 -8.548 4.665 1.00 0.00 H new ATOM 490 N CYS A 35 -2.129 -3.556 -0.001 1.00 0.00 N ATOM 491 CA CYS A 35 -3.412 -2.935 0.438 1.00 0.00 C ATOM 492 C CYS A 35 -4.225 -3.949 1.246 1.00 0.00 C ATOM 493 O CYS A 35 -4.006 -5.141 1.165 1.00 0.00 O ATOM 494 CB CYS A 35 -4.214 -2.501 -0.791 1.00 0.00 C ATOM 495 SG CYS A 35 -3.156 -1.522 -1.888 1.00 0.00 S ATOM 0 H CYS A 35 -2.038 -3.699 -1.007 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.199 -2.066 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.592 -3.376 -1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.080 -1.914 -0.485 1.00 0.00 H new ATOM 500 N PHE A 36 -5.162 -3.484 2.026 1.00 0.00 N ATOM 501 CA PHE A 36 -5.992 -4.419 2.841 1.00 0.00 C ATOM 502 C PHE A 36 -7.420 -4.445 2.294 1.00 0.00 C ATOM 503 O PHE A 36 -8.381 -4.404 3.037 1.00 0.00 O ATOM 504 CB PHE A 36 -6.016 -3.943 4.296 1.00 0.00 C ATOM 505 CG PHE A 36 -4.833 -4.519 5.035 1.00 0.00 C ATOM 506 CD1 PHE A 36 -3.582 -3.899 4.941 1.00 0.00 C ATOM 507 CD2 PHE A 36 -4.986 -5.672 5.817 1.00 0.00 C ATOM 508 CE1 PHE A 36 -2.483 -4.431 5.627 1.00 0.00 C ATOM 509 CE2 PHE A 36 -3.888 -6.203 6.503 1.00 0.00 C ATOM 510 CZ PHE A 36 -2.636 -5.582 6.408 1.00 0.00 C ATOM 0 H PHE A 36 -5.390 -2.496 2.135 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.564 -5.420 2.790 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.986 -2.854 4.334 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.944 -4.254 4.776 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -3.464 -3.010 4.339 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.951 -6.151 5.890 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.517 -3.953 5.553 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.006 -7.091 7.106 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.789 -5.992 6.938 1.00 0.00 H new ATOM 520 N GLY A 37 -7.569 -4.512 1.001 1.00 0.00 N ATOM 521 CA GLY A 37 -8.936 -4.540 0.409 1.00 0.00 C ATOM 522 C GLY A 37 -9.745 -5.673 1.043 1.00 0.00 C ATOM 523 O GLY A 37 -10.959 -5.686 0.991 1.00 0.00 O ATOM 0 H GLY A 37 -6.803 -4.549 0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.435 -3.585 0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.874 -4.683 -0.670 1.00 0.00 H new ATOM 527 N ARG A 38 -9.083 -6.627 1.640 1.00 0.00 N ATOM 528 CA ARG A 38 -9.810 -7.757 2.271 1.00 0.00 C ATOM 529 C ARG A 38 -9.792 -7.594 3.793 1.00 0.00 C ATOM 530 O ARG A 38 -10.405 -8.408 4.463 1.00 0.00 O ATOM 531 CB ARG A 38 -9.140 -9.082 1.892 1.00 0.00 C ATOM 532 CG ARG A 38 -8.501 -8.957 0.505 1.00 0.00 C ATOM 533 CD ARG A 38 -8.039 -10.336 0.028 1.00 0.00 C ATOM 534 NE ARG A 38 -6.553 -10.352 -0.090 1.00 0.00 N ATOM 535 CZ ARG A 38 -5.990 -10.271 -1.266 1.00 0.00 C ATOM 536 NH1 ARG A 38 -6.205 -9.230 -2.024 1.00 0.00 N ATOM 537 NH2 ARG A 38 -5.213 -11.233 -1.684 1.00 0.00 N ATOM 538 OXT ARG A 38 -9.164 -6.658 4.262 1.00 0.00 O ATOM 0 H ARG A 38 -8.067 -6.669 1.716 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.841 -7.760 1.917 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.382 -9.342 2.631 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -9.875 -9.886 1.893 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.218 -8.538 -0.201 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -7.654 -8.272 0.544 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.367 -11.103 0.730 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.493 -10.570 -0.935 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.976 -10.426 0.748 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -6.813 -8.479 -1.698 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.765 -9.168 -2.942 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.046 -12.047 -1.093 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.773 -11.171 -2.602 1.00 0.00 H new TER 552 ARG A 38