USER MOD reduce.3.24.130724 H: found=0, std=0, add=424, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 421 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 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 9 ASN : amide:sc= -0.0361 X(o=-0.036,f=-0.03) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 32:sc= 0.703 USER MOD Single : A 10 GLN : amide:sc= -1.69 K(o=-1.7,f=-3.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -158:sc= 0.142 USER MOD Single : A 25 HIS : no HE2:sc= -10! C(o=-10!,f=-6.7!) USER MOD Single : A 27 THR OG1 : rot 160:sc= -2.01! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -8! C(o=-8!,f=-8.3!) USER MOD Single : A 33 ASN : amide:sc= -1.33! C(o=-1.3!,f=-4.5!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.432 X(o=-0.43,f=-0.52) USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 7.183 -16.880 17.256 1.00 0.00 N ATOM 2 CA GLU A 1 8.620 -16.820 17.055 1.00 0.00 C ATOM 3 C GLU A 1 8.938 -16.396 15.619 1.00 0.00 C ATOM 4 O GLU A 1 9.665 -17.090 14.910 1.00 0.00 O ATOM 5 CB GLU A 1 9.277 -18.160 17.389 1.00 0.00 C ATOM 6 CG GLU A 1 10.644 -17.953 18.044 1.00 0.00 C ATOM 7 CD GLU A 1 11.752 -18.616 17.224 1.00 0.00 C ATOM 8 OE1 GLU A 1 12.252 -17.943 16.297 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.074 -19.781 17.542 1.00 0.00 O ATOM 0 H1 GLU A 1 6.981 -17.169 18.234 1.00 0.00 H new ATOM 0 H2 GLU A 1 6.768 -15.943 17.079 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.769 -17.571 16.599 1.00 0.00 H new ATOM 0 HA GLU A 1 9.031 -16.072 17.733 1.00 0.00 H new ATOM 0 HB2 GLU A 1 8.632 -18.729 18.058 1.00 0.00 H new ATOM 0 HB3 GLU A 1 9.391 -18.750 16.479 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.847 -16.886 18.140 1.00 0.00 H new ATOM 0 HG3 GLU A 1 10.635 -18.368 19.052 1.00 0.00 H new ATOM 16 N GLU A 2 8.377 -15.259 15.234 1.00 0.00 N ATOM 17 CA GLU A 2 8.592 -14.735 13.896 1.00 0.00 C ATOM 18 C GLU A 2 7.933 -13.361 13.752 1.00 0.00 C ATOM 19 O GLU A 2 7.164 -12.944 14.617 1.00 0.00 O ATOM 20 CB GLU A 2 8.070 -15.707 12.836 1.00 0.00 C ATOM 21 CG GLU A 2 8.787 -15.499 11.501 1.00 0.00 C ATOM 22 CD GLU A 2 8.960 -16.825 10.758 1.00 0.00 C ATOM 23 OE1 GLU A 2 9.667 -17.696 11.310 1.00 0.00 O ATOM 24 OE2 GLU A 2 8.381 -16.938 9.656 1.00 0.00 O ATOM 0 H GLU A 2 7.774 -14.686 15.825 1.00 0.00 H new ATOM 0 HA GLU A 2 9.665 -14.620 13.740 1.00 0.00 H new ATOM 0 HB2 GLU A 2 8.215 -16.733 13.175 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.998 -15.564 12.703 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.218 -14.804 10.883 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.763 -15.046 11.675 1.00 0.00 H new ATOM 31 N TYR A 3 8.259 -12.696 12.654 1.00 0.00 N ATOM 32 CA TYR A 3 7.709 -11.379 12.385 1.00 0.00 C ATOM 33 C TYR A 3 6.601 -11.451 11.333 1.00 0.00 C ATOM 34 O TYR A 3 6.576 -12.370 10.515 1.00 0.00 O ATOM 35 CB TYR A 3 8.865 -10.542 11.835 1.00 0.00 C ATOM 36 CG TYR A 3 8.794 -9.060 12.207 1.00 0.00 C ATOM 37 CD1 TYR A 3 8.772 -8.682 13.534 1.00 0.00 C ATOM 38 CD2 TYR A 3 8.752 -8.101 11.216 1.00 0.00 C ATOM 39 CE1 TYR A 3 8.705 -7.287 13.885 1.00 0.00 C ATOM 40 CE2 TYR A 3 8.685 -6.706 11.566 1.00 0.00 C ATOM 41 CZ TYR A 3 8.665 -6.368 12.884 1.00 0.00 C ATOM 42 OH TYR A 3 8.602 -5.050 13.215 1.00 0.00 O ATOM 0 H TYR A 3 8.898 -13.045 11.940 1.00 0.00 H new ATOM 0 HA TYR A 3 7.278 -10.952 13.291 1.00 0.00 H new ATOM 0 HB2 TYR A 3 9.805 -10.954 12.203 1.00 0.00 H new ATOM 0 HB3 TYR A 3 8.881 -10.633 10.749 1.00 0.00 H new ATOM 0 HD1 TYR A 3 8.805 -9.433 14.310 1.00 0.00 H new ATOM 0 HD2 TYR A 3 8.769 -8.397 10.177 1.00 0.00 H new ATOM 0 HE1 TYR A 3 8.687 -6.978 14.920 1.00 0.00 H new ATOM 0 HE2 TYR A 3 8.651 -5.945 10.800 1.00 0.00 H new ATOM 0 HH TYR A 3 8.580 -4.508 12.399 1.00 0.00 H new ATOM 52 N VAL A 4 5.711 -10.471 11.387 1.00 0.00 N ATOM 53 CA VAL A 4 4.604 -10.412 10.448 1.00 0.00 C ATOM 54 C VAL A 4 3.954 -9.028 10.519 1.00 0.00 C ATOM 55 O VAL A 4 2.732 -8.916 10.600 1.00 0.00 O ATOM 56 CB VAL A 4 3.620 -11.549 10.728 1.00 0.00 C ATOM 57 CG1 VAL A 4 2.971 -11.387 12.104 1.00 0.00 C ATOM 58 CG2 VAL A 4 2.559 -11.639 9.629 1.00 0.00 C ATOM 0 H VAL A 4 5.734 -9.711 12.067 1.00 0.00 H new ATOM 0 HA VAL A 4 4.961 -10.552 9.428 1.00 0.00 H new ATOM 0 HB VAL A 4 4.181 -12.484 10.730 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.276 -12.209 12.277 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.743 -11.396 12.874 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.431 -10.441 12.143 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.872 -12.455 9.852 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.005 -10.702 9.581 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.043 -11.824 8.670 1.00 0.00 H new ATOM 68 N GLY A 5 4.801 -8.010 10.486 1.00 0.00 N ATOM 69 CA GLY A 5 4.325 -6.638 10.545 1.00 0.00 C ATOM 70 C GLY A 5 3.595 -6.255 9.256 1.00 0.00 C ATOM 71 O GLY A 5 4.218 -6.107 8.206 1.00 0.00 O ATOM 0 H GLY A 5 5.814 -8.107 10.419 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.655 -6.518 11.396 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.167 -5.964 10.705 1.00 0.00 H new ATOM 75 N LEU A 6 2.284 -6.106 9.378 1.00 0.00 N ATOM 76 CA LEU A 6 1.463 -5.743 8.235 1.00 0.00 C ATOM 77 C LEU A 6 0.867 -4.353 8.462 1.00 0.00 C ATOM 78 O LEU A 6 -0.321 -4.137 8.228 1.00 0.00 O ATOM 79 CB LEU A 6 0.415 -6.825 7.964 1.00 0.00 C ATOM 80 CG LEU A 6 -0.484 -7.198 9.144 1.00 0.00 C ATOM 81 CD1 LEU A 6 -1.884 -6.604 8.977 1.00 0.00 C ATOM 82 CD2 LEU A 6 -0.526 -8.715 9.342 1.00 0.00 C ATOM 0 H LEU A 6 1.770 -6.230 10.250 1.00 0.00 H new ATOM 0 HA LEU A 6 2.070 -5.686 7.332 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.218 -6.492 7.142 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.929 -7.725 7.626 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.057 -6.766 10.049 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.502 -6.885 9.830 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.814 -5.518 8.921 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.334 -6.986 8.061 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.172 -8.954 10.187 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.917 -9.189 8.441 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.480 -9.084 9.539 1.00 0.00 H new ATOM 94 N SER A 7 1.720 -3.445 8.915 1.00 0.00 N ATOM 95 CA SER A 7 1.292 -2.081 9.176 1.00 0.00 C ATOM 96 C SER A 7 2.510 -1.193 9.442 1.00 0.00 C ATOM 97 O SER A 7 3.183 -1.346 10.460 1.00 0.00 O ATOM 98 CB SER A 7 0.325 -2.024 10.359 1.00 0.00 C ATOM 99 OG SER A 7 0.953 -2.401 11.582 1.00 0.00 O ATOM 0 H SER A 7 2.705 -3.627 9.108 1.00 0.00 H new ATOM 0 HA SER A 7 0.767 -1.712 8.295 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.074 -1.014 10.453 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.521 -2.684 10.168 1.00 0.00 H new ATOM 0 HG SER A 7 1.896 -2.137 11.560 1.00 0.00 H new ATOM 105 N ALA A 8 2.755 -0.285 8.510 1.00 0.00 N ATOM 106 CA ALA A 8 3.880 0.627 8.631 1.00 0.00 C ATOM 107 C ALA A 8 5.145 -0.057 8.110 1.00 0.00 C ATOM 108 O ALA A 8 5.682 0.331 7.074 1.00 0.00 O ATOM 109 CB ALA A 8 4.018 1.077 10.087 1.00 0.00 C ATOM 0 H ALA A 8 2.194 -0.161 7.667 1.00 0.00 H new ATOM 0 HA ALA A 8 3.716 1.520 8.028 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.862 1.761 10.178 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.105 1.584 10.399 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.186 0.207 10.722 1.00 0.00 H new ATOM 115 N ASN A 9 5.583 -1.063 8.852 1.00 0.00 N ATOM 116 CA ASN A 9 6.775 -1.805 8.477 1.00 0.00 C ATOM 117 C ASN A 9 6.615 -2.332 7.050 1.00 0.00 C ATOM 118 O ASN A 9 7.524 -2.202 6.231 1.00 0.00 O ATOM 119 CB ASN A 9 6.990 -3.005 9.402 1.00 0.00 C ATOM 120 CG ASN A 9 7.176 -2.553 10.852 1.00 0.00 C ATOM 121 OD1 ASN A 9 8.046 -1.761 11.176 1.00 0.00 O ATOM 122 ND2 ASN A 9 6.313 -3.099 11.704 1.00 0.00 N ATOM 0 H ASN A 9 5.134 -1.382 9.711 1.00 0.00 H new ATOM 0 HA ASN A 9 7.629 -1.132 8.554 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.136 -3.679 9.334 1.00 0.00 H new ATOM 0 HB3 ASN A 9 7.866 -3.567 9.077 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.355 -2.861 12.695 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.609 -3.755 11.366 1.00 0.00 H new ATOM 129 N GLN A 10 5.453 -2.915 6.795 1.00 0.00 N ATOM 130 CA GLN A 10 5.162 -3.462 5.480 1.00 0.00 C ATOM 131 C GLN A 10 4.990 -2.333 4.462 1.00 0.00 C ATOM 132 O GLN A 10 5.319 -2.495 3.288 1.00 0.00 O ATOM 133 CB GLN A 10 3.923 -4.358 5.521 1.00 0.00 C ATOM 134 CG GLN A 10 4.084 -5.558 4.586 1.00 0.00 C ATOM 135 CD GLN A 10 4.453 -6.819 5.370 1.00 0.00 C ATOM 136 OE1 GLN A 10 5.339 -6.822 6.209 1.00 0.00 O ATOM 137 NE2 GLN A 10 3.728 -7.887 5.051 1.00 0.00 N ATOM 0 H GLN A 10 4.702 -3.021 7.477 1.00 0.00 H new ATOM 0 HA GLN A 10 6.005 -4.079 5.169 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.755 -4.706 6.540 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.044 -3.782 5.232 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.156 -5.724 4.039 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.856 -5.346 3.847 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.001 -7.816 4.339 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.899 -8.777 5.518 1.00 0.00 H new ATOM 146 N CYS A 11 4.473 -1.214 4.949 1.00 0.00 N ATOM 147 CA CYS A 11 4.253 -0.058 4.096 1.00 0.00 C ATOM 148 C CYS A 11 5.205 1.054 4.539 1.00 0.00 C ATOM 149 O CYS A 11 4.794 2.203 4.695 1.00 0.00 O ATOM 150 CB CYS A 11 2.792 0.396 4.126 1.00 0.00 C ATOM 151 SG CYS A 11 1.584 -0.928 4.494 1.00 0.00 S ATOM 0 H CYS A 11 4.200 -1.083 5.923 1.00 0.00 H new ATOM 0 HA CYS A 11 4.462 -0.322 3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.686 1.183 4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.543 0.837 3.161 1.00 0.00 H new ATOM 156 N ALA A 12 6.460 0.674 4.729 1.00 0.00 N ATOM 157 CA ALA A 12 7.475 1.625 5.150 1.00 0.00 C ATOM 158 C ALA A 12 8.539 1.746 4.058 1.00 0.00 C ATOM 159 O ALA A 12 9.730 1.596 4.328 1.00 0.00 O ATOM 160 CB ALA A 12 8.063 1.184 6.492 1.00 0.00 C ATOM 0 H ALA A 12 6.797 -0.280 4.599 1.00 0.00 H new ATOM 0 HA ALA A 12 7.038 2.613 5.295 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.824 1.897 6.808 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.271 1.143 7.240 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.513 0.197 6.385 1.00 0.00 H new ATOM 166 N VAL A 13 8.072 2.017 2.848 1.00 0.00 N ATOM 167 CA VAL A 13 8.970 2.159 1.715 1.00 0.00 C ATOM 168 C VAL A 13 9.400 3.622 1.592 1.00 0.00 C ATOM 169 O VAL A 13 8.662 4.525 1.982 1.00 0.00 O ATOM 170 CB VAL A 13 8.300 1.625 0.447 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.303 0.864 -0.423 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.096 0.746 0.792 1.00 0.00 C ATOM 0 H VAL A 13 7.084 2.142 2.628 1.00 0.00 H new ATOM 0 HA VAL A 13 9.872 1.566 1.865 1.00 0.00 H new ATOM 0 HB VAL A 13 7.938 2.479 -0.126 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.802 0.495 -1.318 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.115 1.532 -0.711 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.708 0.023 0.139 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.638 0.379 -0.127 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.424 -0.100 1.396 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.367 1.331 1.352 1.00 0.00 H new ATOM 182 N PRO A 14 10.625 3.816 1.033 1.00 0.00 N ATOM 183 CA PRO A 14 11.163 5.154 0.854 1.00 0.00 C ATOM 184 C PRO A 14 10.480 5.868 -0.314 1.00 0.00 C ATOM 185 O PRO A 14 10.819 7.005 -0.635 1.00 0.00 O ATOM 186 CB PRO A 14 12.654 4.953 0.637 1.00 0.00 C ATOM 187 CG PRO A 14 12.824 3.495 0.240 1.00 0.00 C ATOM 188 CD PRO A 14 11.527 2.770 0.559 1.00 0.00 C ATOM 0 HA PRO A 14 10.983 5.798 1.715 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.028 5.616 -0.143 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.215 5.179 1.544 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.056 3.413 -0.822 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.656 3.046 0.783 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.125 2.270 -0.323 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.678 2.003 1.319 1.00 0.00 H new ATOM 196 N ALA A 15 9.528 5.170 -0.917 1.00 0.00 N ATOM 197 CA ALA A 15 8.794 5.723 -2.043 1.00 0.00 C ATOM 198 C ALA A 15 9.545 5.411 -3.339 1.00 0.00 C ATOM 199 O ALA A 15 8.937 5.308 -4.403 1.00 0.00 O ATOM 200 CB ALA A 15 8.592 7.225 -1.833 1.00 0.00 C ATOM 0 H ALA A 15 9.248 4.227 -0.647 1.00 0.00 H new ATOM 0 HA ALA A 15 7.806 5.269 -2.117 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.042 7.640 -2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.028 7.391 -0.915 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.562 7.715 -1.756 1.00 0.00 H new ATOM 206 N LYS A 16 10.856 5.271 -3.206 1.00 0.00 N ATOM 207 CA LYS A 16 11.696 4.973 -4.354 1.00 0.00 C ATOM 208 C LYS A 16 11.768 3.457 -4.549 1.00 0.00 C ATOM 209 O LYS A 16 12.548 2.968 -5.365 1.00 0.00 O ATOM 210 CB LYS A 16 13.066 5.638 -4.202 1.00 0.00 C ATOM 211 CG LYS A 16 13.831 5.053 -3.014 1.00 0.00 C ATOM 212 CD LYS A 16 14.676 3.851 -3.444 1.00 0.00 C ATOM 213 CE LYS A 16 16.169 4.154 -3.307 1.00 0.00 C ATOM 214 NZ LYS A 16 16.909 2.939 -2.898 1.00 0.00 N ATOM 0 H LYS A 16 11.357 5.358 -2.322 1.00 0.00 H new ATOM 0 HA LYS A 16 11.262 5.392 -5.262 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.645 5.500 -5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.940 6.712 -4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.475 5.818 -2.579 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.128 4.749 -2.238 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.420 2.985 -2.834 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.447 3.592 -4.478 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.560 4.523 -4.255 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.320 4.944 -2.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.921 3.162 -2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.547 2.604 -1.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.780 2.196 -3.614 1.00 0.00 H new ATOM 228 N ASP A 17 10.943 2.755 -3.786 1.00 0.00 N ATOM 229 CA ASP A 17 10.903 1.305 -3.864 1.00 0.00 C ATOM 230 C ASP A 17 9.447 0.844 -3.967 1.00 0.00 C ATOM 231 O ASP A 17 9.137 -0.313 -3.687 1.00 0.00 O ATOM 232 CB ASP A 17 11.512 0.668 -2.614 1.00 0.00 C ATOM 233 CG ASP A 17 12.716 -0.240 -2.872 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.908 -0.607 -4.051 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.418 -0.546 -1.884 1.00 0.00 O ATOM 0 H ASP A 17 10.297 3.164 -3.111 1.00 0.00 H new ATOM 0 HA ASP A 17 11.476 0.999 -4.740 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.814 1.462 -1.931 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.741 0.088 -2.108 1.00 0.00 H new ATOM 240 N ARG A 18 8.593 1.773 -4.371 1.00 0.00 N ATOM 241 CA ARG A 18 7.178 1.477 -4.515 1.00 0.00 C ATOM 242 C ARG A 18 6.932 0.664 -5.787 1.00 0.00 C ATOM 243 O ARG A 18 7.542 0.926 -6.823 1.00 0.00 O ATOM 244 CB ARG A 18 6.349 2.762 -4.571 1.00 0.00 C ATOM 245 CG ARG A 18 6.836 3.774 -3.532 1.00 0.00 C ATOM 246 CD ARG A 18 6.172 3.531 -2.176 1.00 0.00 C ATOM 247 NE ARG A 18 5.770 4.821 -1.571 1.00 0.00 N ATOM 248 CZ ARG A 18 5.690 5.039 -0.252 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.984 4.056 0.609 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.316 6.242 0.207 1.00 0.00 N ATOM 0 H ARG A 18 8.854 2.731 -4.603 1.00 0.00 H new ATOM 0 HA ARG A 18 6.871 0.898 -3.644 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.415 3.198 -5.568 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.299 2.530 -4.393 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.919 3.702 -3.429 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.615 4.785 -3.873 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.299 2.890 -2.299 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.861 3.008 -1.513 1.00 0.00 H new ATOM 0 HE ARG A 18 5.540 5.592 -2.198 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.269 3.141 0.260 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.923 4.223 1.613 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.092 6.991 -0.448 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.255 6.408 1.212 1.00 0.00 H new ATOM 264 N VAL A 19 6.038 -0.306 -5.668 1.00 0.00 N ATOM 265 CA VAL A 19 5.704 -1.159 -6.796 1.00 0.00 C ATOM 266 C VAL A 19 4.396 -0.677 -7.425 1.00 0.00 C ATOM 267 O VAL A 19 3.938 -1.237 -8.420 1.00 0.00 O ATOM 268 CB VAL A 19 5.649 -2.621 -6.348 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.084 -3.513 -7.456 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.028 -3.110 -5.900 1.00 0.00 C ATOM 0 H VAL A 19 5.534 -0.520 -4.807 1.00 0.00 H new ATOM 0 HA VAL A 19 6.476 -1.097 -7.563 1.00 0.00 H new ATOM 0 HB VAL A 19 4.977 -2.684 -5.492 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.056 -4.547 -7.112 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.075 -3.186 -7.707 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.719 -3.442 -8.339 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.961 -4.152 -5.587 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.731 -3.025 -6.729 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.376 -2.502 -5.065 1.00 0.00 H new ATOM 280 N ASP A 20 3.831 0.357 -6.819 1.00 0.00 N ATOM 281 CA ASP A 20 2.584 0.921 -7.307 1.00 0.00 C ATOM 282 C ASP A 20 1.584 -0.209 -7.564 1.00 0.00 C ATOM 283 O ASP A 20 1.636 -0.864 -8.604 1.00 0.00 O ATOM 284 CB ASP A 20 2.797 1.672 -8.623 1.00 0.00 C ATOM 285 CG ASP A 20 1.521 1.964 -9.415 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.459 2.067 -8.764 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.636 2.077 -10.655 1.00 0.00 O ATOM 0 H ASP A 20 4.214 0.819 -5.994 1.00 0.00 H new ATOM 0 HA ASP A 20 2.209 1.613 -6.553 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.297 2.616 -8.408 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.471 1.090 -9.251 1.00 0.00 H new ATOM 292 N CYS A 21 0.697 -0.402 -6.599 1.00 0.00 N ATOM 293 CA CYS A 21 -0.313 -1.441 -6.708 1.00 0.00 C ATOM 294 C CYS A 21 -1.305 -1.034 -7.799 1.00 0.00 C ATOM 295 O CYS A 21 -1.959 -1.886 -8.398 1.00 0.00 O ATOM 296 CB CYS A 21 -1.009 -1.695 -5.369 1.00 0.00 C ATOM 297 SG CYS A 21 -1.356 -3.455 -5.007 1.00 0.00 S ATOM 0 H CYS A 21 0.657 0.143 -5.738 1.00 0.00 H new ATOM 0 HA CYS A 21 0.159 -2.384 -6.982 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.388 -1.290 -4.570 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.949 -1.143 -5.353 1.00 0.00 H new ATOM 302 N GLY A 22 -1.387 0.269 -8.023 1.00 0.00 N ATOM 303 CA GLY A 22 -2.289 0.800 -9.032 1.00 0.00 C ATOM 304 C GLY A 22 -3.748 0.633 -8.604 1.00 0.00 C ATOM 305 O GLY A 22 -4.357 -0.406 -8.855 1.00 0.00 O ATOM 0 H GLY A 22 -0.844 0.973 -7.523 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.073 1.855 -9.199 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.123 0.287 -9.980 1.00 0.00 H new ATOM 309 N TYR A 23 -4.268 1.671 -7.966 1.00 0.00 N ATOM 310 CA TYR A 23 -5.644 1.652 -7.502 1.00 0.00 C ATOM 311 C TYR A 23 -6.326 2.999 -7.751 1.00 0.00 C ATOM 312 O TYR A 23 -5.672 4.041 -7.741 1.00 0.00 O ATOM 313 CB TYR A 23 -5.577 1.399 -5.994 1.00 0.00 C ATOM 314 CG TYR A 23 -5.628 -0.081 -5.609 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.791 -0.801 -5.788 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.510 -0.695 -5.081 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.839 -2.194 -5.426 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.558 -2.088 -4.719 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.720 -2.768 -4.909 1.00 0.00 C ATOM 320 OH TYR A 23 -5.765 -4.084 -4.566 1.00 0.00 O ATOM 0 H TYR A 23 -3.760 2.531 -7.759 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.216 0.889 -8.029 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.657 1.834 -5.603 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.405 1.918 -5.512 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.666 -0.320 -6.200 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.600 -0.131 -4.939 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.743 -2.769 -5.562 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.691 -2.581 -4.306 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.064 -4.275 -3.909 1.00 0.00 H new ATOM 330 N PRO A 24 -7.666 2.933 -7.974 1.00 0.00 N ATOM 331 CA PRO A 24 -8.443 4.135 -8.225 1.00 0.00 C ATOM 332 C PRO A 24 -8.662 4.926 -6.934 1.00 0.00 C ATOM 333 O PRO A 24 -8.008 5.943 -6.706 1.00 0.00 O ATOM 334 CB PRO A 24 -9.739 3.642 -8.847 1.00 0.00 C ATOM 335 CG PRO A 24 -9.835 2.166 -8.496 1.00 0.00 C ATOM 336 CD PRO A 24 -8.473 1.717 -7.993 1.00 0.00 C ATOM 0 HA PRO A 24 -7.936 4.832 -8.892 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.594 4.193 -8.456 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.734 3.787 -9.927 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.596 2.004 -7.733 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.130 1.584 -9.369 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.544 1.273 -7.000 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.038 0.963 -8.649 1.00 0.00 H new ATOM 344 N HIS A 25 -9.585 4.430 -6.123 1.00 0.00 N ATOM 345 CA HIS A 25 -9.898 5.078 -4.861 1.00 0.00 C ATOM 346 C HIS A 25 -8.983 4.533 -3.763 1.00 0.00 C ATOM 347 O HIS A 25 -9.357 3.613 -3.037 1.00 0.00 O ATOM 348 CB HIS A 25 -11.383 4.924 -4.526 1.00 0.00 C ATOM 349 CG HIS A 25 -11.760 3.551 -4.023 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.855 3.325 -3.207 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.178 2.335 -4.231 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.918 2.029 -2.941 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.878 1.417 -3.576 1.00 0.00 N ATOM 0 H HIS A 25 -10.126 3.587 -6.315 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.712 6.149 -4.942 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.653 5.663 -3.772 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.971 5.148 -5.416 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -13.503 4.036 -2.868 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.297 2.150 -4.828 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.663 1.542 -2.329 1.00 0.00 H new ATOM 362 N VAL A 26 -7.800 5.124 -3.676 1.00 0.00 N ATOM 363 CA VAL A 26 -6.828 4.709 -2.679 1.00 0.00 C ATOM 364 C VAL A 26 -6.960 5.600 -1.442 1.00 0.00 C ATOM 365 O VAL A 26 -6.957 6.825 -1.552 1.00 0.00 O ATOM 366 CB VAL A 26 -5.421 4.726 -3.280 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.280 3.667 -4.375 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.070 6.117 -3.814 1.00 0.00 C ATOM 0 H VAL A 26 -7.493 5.887 -4.280 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.020 3.683 -2.363 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.714 4.483 -2.486 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.271 3.700 -4.786 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.468 2.680 -3.953 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.001 3.865 -5.168 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.065 6.102 -4.236 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.784 6.401 -4.587 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.111 6.840 -3.000 1.00 0.00 H new ATOM 378 N THR A 27 -7.074 4.950 -0.293 1.00 0.00 N ATOM 379 CA THR A 27 -7.208 5.668 0.963 1.00 0.00 C ATOM 380 C THR A 27 -6.430 4.955 2.070 1.00 0.00 C ATOM 381 O THR A 27 -5.974 3.827 1.886 1.00 0.00 O ATOM 382 CB THR A 27 -8.700 5.816 1.267 1.00 0.00 C ATOM 383 OG1 THR A 27 -9.077 4.543 1.784 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.543 5.968 -0.001 1.00 0.00 C ATOM 0 H THR A 27 -7.076 3.934 -0.206 1.00 0.00 H new ATOM 0 HA THR A 27 -6.775 6.666 0.896 1.00 0.00 H new ATOM 0 HB THR A 27 -8.855 6.681 1.912 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.909 4.631 2.295 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.594 6.069 0.271 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.222 6.855 -0.547 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.415 5.088 -0.631 1.00 0.00 H new ATOM 392 N PRO A 28 -6.299 5.659 3.226 1.00 0.00 N ATOM 393 CA PRO A 28 -5.585 5.105 4.364 1.00 0.00 C ATOM 394 C PRO A 28 -6.422 4.036 5.069 1.00 0.00 C ATOM 395 O PRO A 28 -6.422 3.953 6.297 1.00 0.00 O ATOM 396 CB PRO A 28 -5.274 6.299 5.252 1.00 0.00 C ATOM 397 CG PRO A 28 -6.224 7.402 4.815 1.00 0.00 C ATOM 398 CD PRO A 28 -6.826 6.997 3.480 1.00 0.00 C ATOM 0 HA PRO A 28 -4.668 4.591 4.076 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.420 6.052 6.304 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.236 6.610 5.138 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.008 7.548 5.559 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.692 8.349 4.722 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.915 6.992 3.522 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.541 7.692 2.690 1.00 0.00 H new ATOM 406 N LYS A 29 -7.115 3.246 4.263 1.00 0.00 N ATOM 407 CA LYS A 29 -7.955 2.186 4.795 1.00 0.00 C ATOM 408 C LYS A 29 -8.560 1.391 3.637 1.00 0.00 C ATOM 409 O LYS A 29 -8.665 0.167 3.707 1.00 0.00 O ATOM 410 CB LYS A 29 -8.996 2.759 5.758 1.00 0.00 C ATOM 411 CG LYS A 29 -9.423 1.714 6.790 1.00 0.00 C ATOM 412 CD LYS A 29 -10.864 1.258 6.546 1.00 0.00 C ATOM 413 CE LYS A 29 -11.676 1.291 7.842 1.00 0.00 C ATOM 414 NZ LYS A 29 -13.020 0.710 7.626 1.00 0.00 N ATOM 0 H LYS A 29 -7.112 3.318 3.246 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.360 1.488 5.384 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.585 3.631 6.267 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.867 3.099 5.197 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.753 0.855 6.742 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.335 2.131 7.793 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.332 1.903 5.803 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.865 0.247 6.137 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.153 0.734 8.620 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.770 2.319 8.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.558 0.740 8.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.522 1.258 6.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.925 -0.277 7.312 1.00 0.00 H new ATOM 428 N GLU A 30 -8.942 2.118 2.598 1.00 0.00 N ATOM 429 CA GLU A 30 -9.534 1.496 1.425 1.00 0.00 C ATOM 430 C GLU A 30 -8.446 0.875 0.547 1.00 0.00 C ATOM 431 O GLU A 30 -8.636 -0.203 -0.014 1.00 0.00 O ATOM 432 CB GLU A 30 -10.370 2.504 0.633 1.00 0.00 C ATOM 433 CG GLU A 30 -11.183 1.804 -0.458 1.00 0.00 C ATOM 434 CD GLU A 30 -12.683 1.911 -0.177 1.00 0.00 C ATOM 435 OE1 GLU A 30 -13.163 3.062 -0.090 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.316 0.840 -0.057 1.00 0.00 O ATOM 0 H GLU A 30 -8.853 3.133 2.543 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.202 0.701 1.757 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.041 3.035 1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.716 3.250 0.182 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.958 2.250 -1.427 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.894 0.755 -0.515 1.00 0.00 H new ATOM 443 N CYS A 31 -7.329 1.582 0.455 1.00 0.00 N ATOM 444 CA CYS A 31 -6.211 1.114 -0.345 1.00 0.00 C ATOM 445 C CYS A 31 -5.573 -0.078 0.372 1.00 0.00 C ATOM 446 O CYS A 31 -5.043 -0.982 -0.271 1.00 0.00 O ATOM 447 CB CYS A 31 -5.198 2.230 -0.609 1.00 0.00 C ATOM 448 SG CYS A 31 -3.490 1.656 -0.929 1.00 0.00 S ATOM 0 H CYS A 31 -7.175 2.476 0.922 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.569 0.798 -1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.537 2.814 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.186 2.901 0.250 1.00 0.00 H new ATOM 453 N ASN A 32 -5.645 -0.040 1.694 1.00 0.00 N ATOM 454 CA ASN A 32 -5.081 -1.106 2.506 1.00 0.00 C ATOM 455 C ASN A 32 -6.124 -2.211 2.683 1.00 0.00 C ATOM 456 O ASN A 32 -5.824 -3.269 3.235 1.00 0.00 O ATOM 457 CB ASN A 32 -4.693 -0.594 3.894 1.00 0.00 C ATOM 458 CG ASN A 32 -4.048 0.790 3.808 1.00 0.00 C ATOM 459 OD1 ASN A 32 -2.838 0.937 3.743 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.920 1.795 3.812 1.00 0.00 N ATOM 0 H ASN A 32 -6.085 0.712 2.224 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.192 -1.482 2.000 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.578 -0.548 4.529 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.001 -1.293 4.363 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.588 2.758 3.759 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.920 1.602 3.868 1.00 0.00 H new ATOM 467 N ASN A 33 -7.327 -1.929 2.205 1.00 0.00 N ATOM 468 CA ASN A 33 -8.415 -2.886 2.305 1.00 0.00 C ATOM 469 C ASN A 33 -8.571 -3.615 0.968 1.00 0.00 C ATOM 470 O ASN A 33 -8.797 -4.824 0.939 1.00 0.00 O ATOM 471 CB ASN A 33 -9.738 -2.185 2.618 1.00 0.00 C ATOM 472 CG ASN A 33 -10.903 -3.178 2.598 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.164 -3.848 1.613 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.585 -3.234 3.738 1.00 0.00 N ATOM 0 H ASN A 33 -7.572 -1.051 1.747 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.178 -3.584 3.108 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.679 -1.708 3.596 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.916 -1.395 1.889 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.381 -3.866 3.826 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.313 -2.645 4.525 1.00 0.00 H new ATOM 481 N ARG A 34 -8.445 -2.849 -0.105 1.00 0.00 N ATOM 482 CA ARG A 34 -8.569 -3.406 -1.441 1.00 0.00 C ATOM 483 C ARG A 34 -7.596 -4.573 -1.622 1.00 0.00 C ATOM 484 O ARG A 34 -7.844 -5.475 -2.421 1.00 0.00 O ATOM 485 CB ARG A 34 -8.288 -2.347 -2.509 1.00 0.00 C ATOM 486 CG ARG A 34 -9.243 -2.497 -3.695 1.00 0.00 C ATOM 487 CD ARG A 34 -10.691 -2.249 -3.268 1.00 0.00 C ATOM 488 NE ARG A 34 -11.574 -2.235 -4.455 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.892 -2.002 -4.408 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.489 -1.762 -3.233 1.00 0.00 N ATOM 491 NH2 ARG A 34 -13.615 -2.010 -5.537 1.00 0.00 N ATOM 0 H ARG A 34 -8.258 -1.847 -0.077 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.593 -3.760 -1.558 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.393 -1.352 -2.076 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.258 -2.437 -2.853 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -8.966 -1.794 -4.480 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.151 -3.498 -4.116 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.012 -3.026 -2.575 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.765 -1.299 -2.738 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.152 -2.414 -5.366 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.940 -1.757 -2.374 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.493 -1.585 -3.198 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -13.161 -2.194 -6.432 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -14.619 -1.833 -5.501 1.00 0.00 H new ATOM 505 N GLY A 35 -6.509 -4.518 -0.867 1.00 0.00 N ATOM 506 CA GLY A 35 -5.497 -5.559 -0.934 1.00 0.00 C ATOM 507 C GLY A 35 -4.139 -4.979 -1.335 1.00 0.00 C ATOM 508 O GLY A 35 -3.684 -5.175 -2.461 1.00 0.00 O ATOM 0 H GLY A 35 -6.307 -3.769 -0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.414 -6.053 0.034 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.799 -6.319 -1.655 1.00 0.00 H new ATOM 512 N CYS A 36 -3.530 -4.276 -0.391 1.00 0.00 N ATOM 513 CA CYS A 36 -2.233 -3.666 -0.632 1.00 0.00 C ATOM 514 C CYS A 36 -1.936 -2.700 0.516 1.00 0.00 C ATOM 515 O CYS A 36 -2.523 -2.809 1.592 1.00 0.00 O ATOM 516 CB CYS A 36 -2.180 -2.969 -1.993 1.00 0.00 C ATOM 517 SG CYS A 36 -0.853 -3.560 -3.107 1.00 0.00 S ATOM 0 H CYS A 36 -3.910 -4.115 0.542 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.465 -4.439 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.140 -3.103 -2.492 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.051 -1.899 -1.833 1.00 0.00 H new ATOM 522 N CYS A 37 -1.025 -1.776 0.249 1.00 0.00 N ATOM 523 CA CYS A 37 -0.642 -0.791 1.247 1.00 0.00 C ATOM 524 C CYS A 37 -0.962 0.600 0.696 1.00 0.00 C ATOM 525 O CYS A 37 -0.949 0.809 -0.516 1.00 0.00 O ATOM 526 CB CYS A 37 0.830 -0.925 1.639 1.00 0.00 C ATOM 527 SG CYS A 37 1.158 -2.105 2.999 1.00 0.00 S ATOM 0 H CYS A 37 -0.541 -1.688 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.210 -0.958 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.398 -1.236 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.205 0.056 1.930 1.00 0.00 H new ATOM 532 N PHE A 38 -1.240 1.515 1.612 1.00 0.00 N ATOM 533 CA PHE A 38 -1.563 2.880 1.233 1.00 0.00 C ATOM 534 C PHE A 38 -0.508 3.858 1.755 1.00 0.00 C ATOM 535 O PHE A 38 0.390 3.468 2.501 1.00 0.00 O ATOM 536 CB PHE A 38 -2.912 3.215 1.872 1.00 0.00 C ATOM 537 CG PHE A 38 -3.327 4.680 1.717 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.934 5.097 0.573 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.090 5.564 2.722 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.319 6.456 0.429 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.475 6.923 2.578 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.082 7.341 1.435 1.00 0.00 C ATOM 0 H PHE A 38 -1.248 1.338 2.617 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.595 2.967 0.147 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.680 2.582 1.428 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.871 2.970 2.933 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.123 4.395 -0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.609 5.233 3.630 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.800 6.787 -0.479 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.286 7.625 3.376 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.376 8.375 1.326 1.00 0.00 H new ATOM 552 N ASP A 39 -0.651 5.109 1.343 1.00 0.00 N ATOM 553 CA ASP A 39 0.279 6.145 1.760 1.00 0.00 C ATOM 554 C ASP A 39 -0.134 7.477 1.130 1.00 0.00 C ATOM 555 O ASP A 39 -0.598 7.513 -0.008 1.00 0.00 O ATOM 556 CB ASP A 39 1.702 5.825 1.299 1.00 0.00 C ATOM 557 CG ASP A 39 2.731 6.925 1.570 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.737 7.901 0.789 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.489 6.764 2.550 1.00 0.00 O ATOM 0 H ASP A 39 -1.397 5.429 0.725 1.00 0.00 H new ATOM 0 HA ASP A 39 0.257 6.201 2.848 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.031 4.911 1.793 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.684 5.621 0.228 1.00 0.00 H new ATOM 564 N SER A 40 0.050 8.541 1.899 1.00 0.00 N ATOM 565 CA SER A 40 -0.297 9.872 1.431 1.00 0.00 C ATOM 566 C SER A 40 0.840 10.848 1.740 1.00 0.00 C ATOM 567 O SER A 40 0.651 12.062 1.687 1.00 0.00 O ATOM 568 CB SER A 40 -1.601 10.356 2.067 1.00 0.00 C ATOM 569 OG SER A 40 -1.468 10.555 3.472 1.00 0.00 O ATOM 0 H SER A 40 0.435 8.508 2.843 1.00 0.00 H new ATOM 0 HA SER A 40 -0.446 9.828 0.352 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.909 11.289 1.596 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.389 9.628 1.877 1.00 0.00 H new ATOM 0 HG SER A 40 -2.321 10.866 3.841 1.00 0.00 H new ATOM 575 N ARG A 41 1.995 10.281 2.056 1.00 0.00 N ATOM 576 CA ARG A 41 3.162 11.086 2.374 1.00 0.00 C ATOM 577 C ARG A 41 3.514 11.997 1.196 1.00 0.00 C ATOM 578 O ARG A 41 3.728 13.195 1.376 1.00 0.00 O ATOM 579 CB ARG A 41 4.367 10.203 2.705 1.00 0.00 C ATOM 580 CG ARG A 41 5.220 10.833 3.808 1.00 0.00 C ATOM 581 CD ARG A 41 6.602 10.179 3.872 1.00 0.00 C ATOM 582 NE ARG A 41 7.561 11.086 4.541 1.00 0.00 N ATOM 583 CZ ARG A 41 8.893 10.985 4.431 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.431 10.017 3.678 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.686 11.853 5.074 1.00 0.00 N ATOM 0 H ARG A 41 2.148 9.273 2.099 1.00 0.00 H new ATOM 0 HA ARG A 41 2.920 11.692 3.247 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.025 9.218 3.023 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.972 10.057 1.810 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.328 11.902 3.624 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.717 10.724 4.769 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.542 9.236 4.415 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.950 9.946 2.866 1.00 0.00 H new ATOM 0 HE ARG A 41 7.185 11.835 5.122 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.827 9.357 3.188 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.445 9.940 3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.276 12.590 5.647 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.700 11.776 4.990 1.00 0.00 H new ATOM 599 N ILE A 42 3.565 11.394 0.017 1.00 0.00 N ATOM 600 CA ILE A 42 3.888 12.136 -1.189 1.00 0.00 C ATOM 601 C ILE A 42 3.088 11.567 -2.363 1.00 0.00 C ATOM 602 O ILE A 42 3.006 10.351 -2.531 1.00 0.00 O ATOM 603 CB ILE A 42 5.400 12.147 -1.423 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.074 10.974 -0.707 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.008 13.491 -1.019 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.548 9.636 -1.231 1.00 0.00 C ATOM 0 H ILE A 42 3.388 10.400 -0.128 1.00 0.00 H new ATOM 0 HA ILE A 42 3.598 13.181 -1.082 1.00 0.00 H new ATOM 0 HB ILE A 42 5.581 12.020 -2.490 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.153 11.026 -0.852 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.893 11.045 0.365 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.083 13.472 -1.196 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.557 14.287 -1.612 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.817 13.673 0.039 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.043 8.819 -0.706 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.473 9.577 -1.063 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.753 9.558 -2.299 1.00 0.00 H new ATOM 618 N PRO A 43 2.503 12.497 -3.165 1.00 0.00 N ATOM 619 CA PRO A 43 1.713 12.100 -4.317 1.00 0.00 C ATOM 620 C PRO A 43 2.611 11.627 -5.462 1.00 0.00 C ATOM 621 O PRO A 43 2.270 10.685 -6.175 1.00 0.00 O ATOM 622 CB PRO A 43 0.893 13.329 -4.674 1.00 0.00 C ATOM 623 CG PRO A 43 1.591 14.504 -4.007 1.00 0.00 C ATOM 624 CD PRO A 43 2.579 13.945 -2.996 1.00 0.00 C ATOM 0 HA PRO A 43 1.063 11.250 -4.108 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.844 13.466 -5.754 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.133 13.231 -4.318 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.107 15.113 -4.749 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.865 15.150 -3.514 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.588 14.313 -3.183 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.315 14.239 -1.980 1.00 0.00 H new ATOM 632 N GLY A 44 3.742 12.303 -5.602 1.00 0.00 N ATOM 633 CA GLY A 44 4.692 11.964 -6.648 1.00 0.00 C ATOM 634 C GLY A 44 4.796 10.447 -6.823 1.00 0.00 C ATOM 635 O GLY A 44 4.852 9.951 -7.947 1.00 0.00 O ATOM 0 H GLY A 44 4.022 13.084 -5.008 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.383 12.422 -7.588 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.672 12.373 -6.401 1.00 0.00 H new ATOM 639 N VAL A 45 4.820 9.754 -5.694 1.00 0.00 N ATOM 640 CA VAL A 45 4.917 8.304 -5.709 1.00 0.00 C ATOM 641 C VAL A 45 3.511 7.703 -5.674 1.00 0.00 C ATOM 642 O VAL A 45 2.529 8.420 -5.485 1.00 0.00 O ATOM 643 CB VAL A 45 5.800 7.827 -4.553 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.881 8.859 -4.227 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.958 7.505 -3.317 1.00 0.00 C ATOM 0 H VAL A 45 4.774 10.169 -4.763 1.00 0.00 H new ATOM 0 HA VAL A 45 5.394 7.962 -6.628 1.00 0.00 H new ATOM 0 HB VAL A 45 6.297 6.909 -4.868 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.494 8.495 -3.402 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.509 9.018 -5.104 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.411 9.800 -3.942 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.609 7.168 -2.511 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.420 8.399 -3.000 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.243 6.718 -3.558 1.00 0.00 H new ATOM 655 N PRO A 46 3.456 6.358 -5.864 1.00 0.00 N ATOM 656 CA PRO A 46 2.186 5.652 -5.857 1.00 0.00 C ATOM 657 C PRO A 46 1.647 5.507 -4.432 1.00 0.00 C ATOM 658 O PRO A 46 1.988 4.557 -3.729 1.00 0.00 O ATOM 659 CB PRO A 46 2.474 4.315 -6.521 1.00 0.00 C ATOM 660 CG PRO A 46 3.982 4.135 -6.456 1.00 0.00 C ATOM 661 CD PRO A 46 4.597 5.476 -6.091 1.00 0.00 C ATOM 0 HA PRO A 46 1.404 6.189 -6.395 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.961 3.504 -6.005 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.124 4.308 -7.553 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.245 3.380 -5.715 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.366 3.787 -7.415 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.219 5.397 -5.200 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.234 5.851 -6.892 1.00 0.00 H new ATOM 669 N TRP A 47 0.815 6.464 -4.048 1.00 0.00 N ATOM 670 CA TRP A 47 0.226 6.455 -2.720 1.00 0.00 C ATOM 671 C TRP A 47 0.003 4.997 -2.311 1.00 0.00 C ATOM 672 O TRP A 47 0.431 4.578 -1.237 1.00 0.00 O ATOM 673 CB TRP A 47 -1.057 7.288 -2.683 1.00 0.00 C ATOM 674 CG TRP A 47 -0.833 8.760 -2.331 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.260 9.504 -2.551 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.773 9.642 -1.682 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.093 10.795 -2.094 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.183 10.882 -1.548 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.080 9.399 -1.222 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.824 11.977 -0.956 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.707 10.504 -0.634 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.126 11.758 -0.492 1.00 0.00 C ATOM 0 H TRP A 47 0.535 7.251 -4.634 1.00 0.00 H new ATOM 0 HA TRP A 47 0.897 6.921 -1.998 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.545 7.228 -3.656 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.741 6.851 -1.955 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.158 9.139 -3.026 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.779 11.548 -2.147 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.561 8.437 -1.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.340 12.938 -0.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.713 10.372 -0.265 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.677 12.561 -0.025 1.00 0.00 H new ATOM 693 N CYS A 48 -0.665 4.265 -3.190 1.00 0.00 N ATOM 694 CA CYS A 48 -0.950 2.863 -2.934 1.00 0.00 C ATOM 695 C CYS A 48 0.140 2.022 -3.601 1.00 0.00 C ATOM 696 O CYS A 48 0.209 1.948 -4.827 1.00 0.00 O ATOM 697 CB CYS A 48 -2.348 2.472 -3.417 1.00 0.00 C ATOM 698 SG CYS A 48 -3.042 0.974 -2.627 1.00 0.00 S ATOM 0 H CYS A 48 -1.017 4.616 -4.080 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.944 2.679 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.026 3.307 -3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.314 2.314 -4.495 1.00 0.00 H new ATOM 703 N PHE A 49 0.965 1.409 -2.765 1.00 0.00 N ATOM 704 CA PHE A 49 2.048 0.576 -3.259 1.00 0.00 C ATOM 705 C PHE A 49 2.062 -0.781 -2.553 1.00 0.00 C ATOM 706 O PHE A 49 1.446 -0.944 -1.501 1.00 0.00 O ATOM 707 CB PHE A 49 3.354 1.311 -2.951 1.00 0.00 C ATOM 708 CG PHE A 49 3.436 1.865 -1.526 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.585 1.015 -0.475 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.359 3.205 -1.312 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.660 1.529 0.847 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.434 3.719 0.010 1.00 0.00 C ATOM 713 CZ PHE A 49 3.583 2.870 1.061 1.00 0.00 C ATOM 0 H PHE A 49 0.905 1.473 -1.749 1.00 0.00 H new ATOM 0 HA PHE A 49 1.923 0.398 -4.327 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.189 0.630 -3.114 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.471 2.133 -3.657 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.646 -0.050 -0.645 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.241 3.879 -2.147 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.778 0.855 1.682 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.373 4.784 0.180 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.640 3.260 2.066 1.00 0.00 H new ATOM 723 N LYS A 50 2.772 -1.721 -3.160 1.00 0.00 N ATOM 724 CA LYS A 50 2.874 -3.059 -2.603 1.00 0.00 C ATOM 725 C LYS A 50 3.643 -2.999 -1.282 1.00 0.00 C ATOM 726 O LYS A 50 4.306 -2.005 -0.989 1.00 0.00 O ATOM 727 CB LYS A 50 3.482 -4.021 -3.625 1.00 0.00 C ATOM 728 CG LYS A 50 2.739 -3.942 -4.961 1.00 0.00 C ATOM 729 CD LYS A 50 3.086 -5.137 -5.852 1.00 0.00 C ATOM 730 CE LYS A 50 2.217 -6.348 -5.508 1.00 0.00 C ATOM 731 NZ LYS A 50 2.156 -7.284 -6.653 1.00 0.00 N ATOM 0 H LYS A 50 3.282 -1.582 -4.032 1.00 0.00 H new ATOM 0 HA LYS A 50 1.883 -3.454 -2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.534 -3.780 -3.775 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.440 -5.040 -3.241 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.664 -3.917 -4.783 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.999 -3.015 -5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.943 -4.868 -6.899 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.138 -5.393 -5.729 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.623 -6.858 -4.635 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.212 -6.019 -5.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.562 -8.100 -6.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.748 -6.798 -7.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.115 -7.612 -6.885 1.00 0.00 H new ATOM 745 N PRO A 51 3.527 -4.105 -0.498 1.00 0.00 N ATOM 746 CA PRO A 51 4.204 -4.187 0.785 1.00 0.00 C ATOM 747 C PRO A 51 5.703 -4.434 0.600 1.00 0.00 C ATOM 748 O PRO A 51 6.104 -5.466 0.065 1.00 0.00 O ATOM 749 CB PRO A 51 3.504 -5.314 1.527 1.00 0.00 C ATOM 750 CG PRO A 51 2.777 -6.124 0.466 1.00 0.00 C ATOM 751 CD PRO A 51 2.751 -5.301 -0.812 1.00 0.00 C ATOM 0 HA PRO A 51 4.146 -3.258 1.351 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.222 -5.932 2.066 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.805 -4.921 2.265 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.283 -7.074 0.298 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.763 -6.356 0.791 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.189 -5.850 -1.646 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.731 -5.047 -1.099 1.00 0.00 H new ATOM 759 N LEU A 52 6.489 -3.468 1.052 1.00 0.00 N ATOM 760 CA LEU A 52 7.935 -3.567 0.942 1.00 0.00 C ATOM 761 C LEU A 52 8.350 -5.036 1.050 1.00 0.00 C ATOM 762 O LEU A 52 7.948 -5.732 1.981 1.00 0.00 O ATOM 763 CB LEU A 52 8.613 -2.659 1.970 1.00 0.00 C ATOM 764 CG LEU A 52 10.127 -2.827 2.117 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.713 -1.744 3.026 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.478 -4.235 2.602 1.00 0.00 C ATOM 0 H LEU A 52 6.152 -2.613 1.495 1.00 0.00 H new ATOM 0 HA LEU A 52 8.269 -3.212 -0.033 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.407 -1.623 1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.152 -2.835 2.942 1.00 0.00 H new ATOM 0 HG LEU A 52 10.582 -2.703 1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.790 -1.886 3.114 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.510 -0.762 2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.256 -1.812 4.013 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.560 -4.328 2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.011 -4.413 3.571 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.113 -4.969 1.883 1.00 0.00 H new ATOM 778 N GLN A 53 9.150 -5.463 0.084 1.00 0.00 N ATOM 779 CA GLN A 53 9.625 -6.836 0.059 1.00 0.00 C ATOM 780 C GLN A 53 10.374 -7.163 1.352 1.00 0.00 C ATOM 781 O GLN A 53 11.598 -7.055 1.409 1.00 0.00 O ATOM 782 CB GLN A 53 10.508 -7.088 -1.165 1.00 0.00 C ATOM 783 CG GLN A 53 11.441 -5.903 -1.421 1.00 0.00 C ATOM 784 CD GLN A 53 10.969 -5.083 -2.623 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.711 -5.601 -3.698 1.00 0.00 O ATOM 786 NE2 GLN A 53 10.870 -3.779 -2.383 1.00 0.00 N ATOM 0 H GLN A 53 9.481 -4.883 -0.687 1.00 0.00 H new ATOM 0 HA GLN A 53 8.761 -7.497 -0.014 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.097 -7.993 -1.013 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.882 -7.258 -2.041 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.480 -5.268 -0.536 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.454 -6.265 -1.598 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.102 -3.411 -1.460 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.562 -3.146 -3.122 1.00 0.00 H new ATOM 795 N GLU A 54 9.607 -7.557 2.359 1.00 0.00 N ATOM 796 CA GLU A 54 10.183 -7.900 3.648 1.00 0.00 C ATOM 797 C GLU A 54 10.848 -9.276 3.582 1.00 0.00 C ATOM 798 O GLU A 54 10.512 -10.170 4.358 1.00 0.00 O ATOM 799 CB GLU A 54 9.124 -7.855 4.751 1.00 0.00 C ATOM 800 CG GLU A 54 9.553 -6.923 5.886 1.00 0.00 C ATOM 801 CD GLU A 54 8.352 -6.164 6.455 1.00 0.00 C ATOM 802 OE1 GLU A 54 7.774 -5.361 5.692 1.00 0.00 O ATOM 803 OE2 GLU A 54 8.040 -6.405 7.641 1.00 0.00 O ATOM 0 H GLU A 54 8.592 -7.646 2.308 1.00 0.00 H new ATOM 0 HA GLU A 54 10.946 -7.161 3.892 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.175 -7.515 4.335 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.959 -8.859 5.143 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.030 -7.502 6.677 1.00 0.00 H new ATOM 0 HG3 GLU A 54 10.295 -6.214 5.519 1.00 0.00 H new ATOM 810 N ALA A 55 11.780 -9.404 2.649 1.00 0.00 N ATOM 811 CA ALA A 55 12.496 -10.656 2.472 1.00 0.00 C ATOM 812 C ALA A 55 13.875 -10.547 3.125 1.00 0.00 C ATOM 813 O ALA A 55 14.895 -10.576 2.438 1.00 0.00 O ATOM 814 CB ALA A 55 12.581 -10.990 0.982 1.00 0.00 C ATOM 0 H ALA A 55 12.056 -8.661 2.007 1.00 0.00 H new ATOM 0 HA ALA A 55 11.965 -11.474 2.959 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.118 -11.929 0.850 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.575 -11.086 0.573 1.00 0.00 H new ATOM 0 HB3 ALA A 55 13.110 -10.193 0.460 1.00 0.00 H new ATOM 820 N GLU A 56 13.863 -10.423 4.444 1.00 0.00 N ATOM 821 CA GLU A 56 15.100 -10.309 5.197 1.00 0.00 C ATOM 822 C GLU A 56 16.107 -9.444 4.436 1.00 0.00 C ATOM 823 O GLU A 56 17.193 -9.906 4.093 1.00 0.00 O ATOM 824 CB GLU A 56 15.685 -11.690 5.503 1.00 0.00 C ATOM 825 CG GLU A 56 15.300 -12.148 6.911 1.00 0.00 C ATOM 826 CD GLU A 56 15.127 -13.668 6.965 1.00 0.00 C ATOM 827 OE1 GLU A 56 14.098 -14.141 6.435 1.00 0.00 O ATOM 828 OE2 GLU A 56 16.027 -14.322 7.534 1.00 0.00 O ATOM 0 H GLU A 56 13.015 -10.399 5.011 1.00 0.00 H new ATOM 0 HA GLU A 56 14.880 -9.825 6.148 1.00 0.00 H new ATOM 0 HB2 GLU A 56 15.325 -12.412 4.770 1.00 0.00 H new ATOM 0 HB3 GLU A 56 16.771 -11.658 5.411 1.00 0.00 H new ATOM 0 HG2 GLU A 56 16.068 -11.840 7.620 1.00 0.00 H new ATOM 0 HG3 GLU A 56 14.373 -11.662 7.215 1.00 0.00 H new ATOM 835 N CYS A 57 15.709 -8.203 4.196 1.00 0.00 N ATOM 836 CA CYS A 57 16.563 -7.268 3.482 1.00 0.00 C ATOM 837 C CYS A 57 16.482 -7.589 1.988 1.00 0.00 C ATOM 838 O CYS A 57 15.971 -6.790 1.205 1.00 0.00 O ATOM 839 CB CYS A 57 18.002 -7.310 3.998 1.00 0.00 C ATOM 840 SG CYS A 57 18.742 -5.672 4.342 1.00 0.00 S ATOM 0 H CYS A 57 14.807 -7.823 4.483 1.00 0.00 H new ATOM 0 HA CYS A 57 16.215 -6.249 3.653 1.00 0.00 H new ATOM 0 HB2 CYS A 57 18.028 -7.904 4.912 1.00 0.00 H new ATOM 0 HB3 CYS A 57 18.621 -7.826 3.264 1.00 0.00 H new ATOM 0 HG CYS A 57 19.958 -5.827 4.775 1.00 0.00 H new ATOM 845 N THR A 58 16.995 -8.759 1.638 1.00 0.00 N ATOM 846 CA THR A 58 16.987 -9.195 0.252 1.00 0.00 C ATOM 847 C THR A 58 17.328 -10.684 0.159 1.00 0.00 C ATOM 848 O THR A 58 18.172 -11.179 0.905 1.00 0.00 O ATOM 849 CB THR A 58 17.951 -8.301 -0.530 1.00 0.00 C ATOM 850 OG1 THR A 58 17.765 -8.694 -1.887 1.00 0.00 O ATOM 851 CG2 THR A 58 19.418 -8.630 -0.245 1.00 0.00 C ATOM 0 H THR A 58 17.419 -9.419 2.290 1.00 0.00 H new ATOM 0 HA THR A 58 15.995 -9.093 -0.189 1.00 0.00 H new ATOM 0 HB THR A 58 17.759 -7.257 -0.283 1.00 0.00 H new ATOM 0 HG1 THR A 58 18.351 -8.162 -2.465 1.00 0.00 H new ATOM 0 HG21 THR A 58 20.059 -7.966 -0.825 1.00 0.00 H new ATOM 0 HG22 THR A 58 19.622 -8.494 0.817 1.00 0.00 H new ATOM 0 HG23 THR A 58 19.620 -9.664 -0.523 1.00 0.00 H new ATOM 859 N PHE A 59 16.656 -11.356 -0.764 1.00 0.00 N ATOM 860 CA PHE A 59 16.877 -12.778 -0.964 1.00 0.00 C ATOM 861 C PHE A 59 18.354 -13.134 -0.781 1.00 0.00 C ATOM 862 O PHE A 59 19.208 -12.660 -1.529 1.00 0.00 O ATOM 863 CB PHE A 59 16.462 -13.097 -2.401 1.00 0.00 C ATOM 864 CG PHE A 59 15.308 -14.096 -2.509 1.00 0.00 C ATOM 865 CD1 PHE A 59 15.557 -15.432 -2.455 1.00 0.00 C ATOM 866 CD2 PHE A 59 14.032 -13.647 -2.657 1.00 0.00 C ATOM 867 CE1 PHE A 59 14.485 -16.358 -2.555 1.00 0.00 C ATOM 868 CE2 PHE A 59 12.961 -14.574 -2.756 1.00 0.00 C ATOM 869 CZ PHE A 59 13.210 -15.910 -2.703 1.00 0.00 C ATOM 0 H PHE A 59 15.958 -10.942 -1.382 1.00 0.00 H new ATOM 0 HA PHE A 59 16.300 -13.350 -0.237 1.00 0.00 H new ATOM 0 HB2 PHE A 59 16.175 -12.171 -2.899 1.00 0.00 H new ATOM 0 HB3 PHE A 59 17.324 -13.494 -2.937 1.00 0.00 H new ATOM 0 HD1 PHE A 59 16.570 -15.788 -2.336 1.00 0.00 H new ATOM 0 HD2 PHE A 59 13.834 -12.586 -2.699 1.00 0.00 H new ATOM 0 HE1 PHE A 59 14.683 -17.419 -2.513 1.00 0.00 H new ATOM 0 HE2 PHE A 59 11.948 -14.218 -2.873 1.00 0.00 H new ATOM 0 HZ PHE A 59 12.395 -16.615 -2.778 1.00 0.00 H new TER 879 PHE A 59