USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 557 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 33 TYR OH : rot 118:sc= 2.23 USER MOD Set 1.2: A 70 LYS NZ :NH3+ 161:sc= 2.02 (180deg=0.303!) USER MOD Set 2.1: A 12 LYS NZ :NH3+ -116:sc= 2.63 (180deg=1.34) USER MOD Set 2.2: A 15 SER OG : rot 57:sc= 1.47 USER MOD Set 3.1: A 1 ALA N :NH3+ -105:sc= 0.0927! (180deg=-0.129) USER MOD Set 3.2: A 56 HIS : no HE2:sc= -0.425 K(o=-0.33,f=-12!) USER MOD Single : A 2 TYR OH : rot 172:sc= 1.23 USER MOD Single : A 5 THR OG1 : rot -72:sc= 0.921 USER MOD Single : A 11 THR OG1 : rot 68:sc= 0.959 USER MOD Single : A 24 CYS SG : rot -52:sc= -0.123 USER MOD Single : A 26 HIS : no HD1:sc=-0.00723 X(o=-0.0072,f=-0.17) USER MOD Single : A 31 GLN : amide:sc= 0.531 K(o=0.53,f=-1.7) USER MOD Single : A 32 TYR OH : rot 174:sc= 1.28 USER MOD Single : A 52 SER OG : rot -23:sc= 1.18 USER MOD Single : A 55 TYR OH : rot 67:sc= 1.25 USER MOD Single : A 65 LYS NZ :NH3+ -146:sc= 3.68 (180deg=3.15) USER MOD Single : A 66 SER OG : rot 101:sc= 1.2 USER MOD Single : A 67 TYR OH : rot 180:sc= 1.24 USER MOD Single : A 69 GLN : amide:sc= 0.95 K(o=0.95,f=-5.7!) USER MOD Single : A 71 ASN : amide:sc= -2.45 K(o=-2.5,f=-4.6!) USER MOD Single : A 76 LYS NZ :NH3+ 136:sc= 2.29 (180deg=1.65) USER MOD Single : A 77 LYS NZ :NH3+ -123:sc= -0.713 (180deg=-4.16!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.483 -4.127 8.833 1.00 0.00 N ATOM 2 CA ALA A 1 -1.559 -3.310 8.033 1.00 0.00 C ATOM 3 C ALA A 1 -2.276 -2.782 6.804 1.00 0.00 C ATOM 4 O ALA A 1 -3.194 -3.443 6.317 1.00 0.00 O ATOM 5 CB ALA A 1 -0.336 -4.114 7.634 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.779 -3.593 9.675 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.319 -4.365 8.262 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.005 -5.002 9.129 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.222 -2.467 8.637 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.333 -3.489 7.043 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.183 -4.456 8.530 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.644 -4.976 7.042 1.00 0.00 H new ATOM 12 N TYR A 2 -1.851 -1.615 6.318 1.00 0.00 N ATOM 13 CA TYR A 2 -2.414 -0.918 5.174 1.00 0.00 C ATOM 14 C TYR A 2 -1.549 -1.202 3.956 1.00 0.00 C ATOM 15 O TYR A 2 -0.367 -0.873 3.955 1.00 0.00 O ATOM 16 CB TYR A 2 -2.482 0.571 5.492 1.00 0.00 C ATOM 17 CG TYR A 2 -3.663 0.943 6.364 1.00 0.00 C ATOM 18 CD1 TYR A 2 -3.589 0.800 7.762 1.00 0.00 C ATOM 19 CD2 TYR A 2 -4.867 1.356 5.766 1.00 0.00 C ATOM 20 CE1 TYR A 2 -4.694 1.137 8.562 1.00 0.00 C ATOM 21 CE2 TYR A 2 -5.970 1.690 6.567 1.00 0.00 C ATOM 22 CZ TYR A 2 -5.871 1.623 7.968 1.00 0.00 C ATOM 23 OH TYR A 2 -6.917 2.005 8.750 1.00 0.00 O ATOM 0 H TYR A 2 -1.068 -1.111 6.735 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.425 -1.262 4.958 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -1.561 0.871 5.992 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.536 1.133 4.559 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -2.683 0.431 8.220 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.943 1.416 4.690 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -4.639 1.022 9.634 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.897 1.999 6.106 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.602 2.432 8.194 1.00 0.00 H new ATOM 33 N VAL A 3 -2.126 -1.864 2.953 1.00 0.00 N ATOM 34 CA VAL A 3 -1.380 -2.479 1.863 1.00 0.00 C ATOM 35 C VAL A 3 -1.967 -2.070 0.519 1.00 0.00 C ATOM 36 O VAL A 3 -3.093 -1.586 0.427 1.00 0.00 O ATOM 37 CB VAL A 3 -1.380 -4.008 2.029 1.00 0.00 C ATOM 38 CG1 VAL A 3 -0.118 -4.637 1.420 1.00 0.00 C ATOM 39 CG2 VAL A 3 -1.493 -4.434 3.497 1.00 0.00 C ATOM 0 H VAL A 3 -3.136 -1.988 2.877 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.348 -2.130 1.894 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.260 -4.369 1.496 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.149 -5.718 1.554 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.073 -4.405 0.356 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.765 -4.235 1.917 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.489 -5.522 3.561 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.648 -4.034 4.058 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.422 -4.049 3.917 1.00 0.00 H new ATOM 49 N ILE A 4 -1.177 -2.248 -0.536 1.00 0.00 N ATOM 50 CA ILE A 4 -1.571 -1.862 -1.872 1.00 0.00 C ATOM 51 C ILE A 4 -2.776 -2.672 -2.353 1.00 0.00 C ATOM 52 O ILE A 4 -3.046 -3.763 -1.851 1.00 0.00 O ATOM 53 CB ILE A 4 -0.357 -2.055 -2.811 1.00 0.00 C ATOM 54 CG1 ILE A 4 -0.375 -1.085 -4.007 1.00 0.00 C ATOM 55 CG2 ILE A 4 -0.274 -3.491 -3.325 1.00 0.00 C ATOM 56 CD1 ILE A 4 -0.215 0.386 -3.606 1.00 0.00 C ATOM 0 H ILE A 4 -0.248 -2.664 -0.481 1.00 0.00 H new ATOM 0 HA ILE A 4 -1.877 -0.816 -1.875 1.00 0.00 H new ATOM 0 HB ILE A 4 0.525 -1.835 -2.210 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.426 -1.355 -4.695 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.314 -1.206 -4.548 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.590 -3.593 -3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.171 -4.174 -2.482 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.181 -3.732 -3.879 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.237 1.011 -4.499 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.030 0.673 -2.942 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.736 0.521 -3.092 1.00 0.00 H new ATOM 68 N THR A 5 -3.433 -2.178 -3.401 1.00 0.00 N ATOM 69 CA THR A 5 -4.224 -3.012 -4.283 1.00 0.00 C ATOM 70 C THR A 5 -3.833 -2.715 -5.734 1.00 0.00 C ATOM 71 O THR A 5 -2.851 -3.246 -6.257 1.00 0.00 O ATOM 72 CB THR A 5 -5.725 -2.785 -4.026 1.00 0.00 C ATOM 73 OG1 THR A 5 -6.034 -1.403 -4.039 1.00 0.00 O ATOM 74 CG2 THR A 5 -6.184 -3.372 -2.699 1.00 0.00 C ATOM 0 H THR A 5 -3.428 -1.190 -3.656 1.00 0.00 H new ATOM 0 HA THR A 5 -4.024 -4.065 -4.086 1.00 0.00 H new ATOM 0 HB THR A 5 -6.252 -3.297 -4.831 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.682 -0.982 -3.227 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.250 -3.184 -2.567 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.002 -4.447 -2.694 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.630 -2.906 -1.884 1.00 0.00 H new ATOM 82 N GLU A 6 -4.649 -1.875 -6.368 1.00 0.00 N ATOM 83 CA GLU A 6 -4.954 -1.946 -7.784 1.00 0.00 C ATOM 84 C GLU A 6 -5.196 -0.536 -8.352 1.00 0.00 C ATOM 85 O GLU A 6 -4.454 -0.134 -9.242 1.00 0.00 O ATOM 86 CB GLU A 6 -6.077 -2.966 -7.983 1.00 0.00 C ATOM 87 CG GLU A 6 -6.552 -3.146 -9.431 1.00 0.00 C ATOM 88 CD GLU A 6 -6.036 -4.451 -10.030 1.00 0.00 C ATOM 89 OE1 GLU A 6 -4.815 -4.689 -9.911 1.00 0.00 O ATOM 90 OE2 GLU A 6 -6.873 -5.208 -10.564 1.00 0.00 O ATOM 0 H GLU A 6 -5.126 -1.108 -5.893 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.114 -2.314 -8.373 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.739 -3.931 -7.606 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.929 -2.667 -7.373 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.642 -3.136 -9.462 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.208 -2.306 -10.035 1.00 0.00 H new ATOM 97 N PRO A 7 -6.162 0.265 -7.855 1.00 0.00 N ATOM 98 CA PRO A 7 -6.370 1.617 -8.365 1.00 0.00 C ATOM 99 C PRO A 7 -5.123 2.517 -8.439 1.00 0.00 C ATOM 100 O PRO A 7 -5.109 3.450 -9.237 1.00 0.00 O ATOM 101 CB PRO A 7 -7.464 2.255 -7.505 1.00 0.00 C ATOM 102 CG PRO A 7 -8.092 1.119 -6.696 1.00 0.00 C ATOM 103 CD PRO A 7 -7.297 -0.142 -7.036 1.00 0.00 C ATOM 0 HA PRO A 7 -6.658 1.526 -9.412 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.046 3.016 -6.846 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.211 2.747 -8.128 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.046 1.331 -5.628 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.144 0.996 -6.952 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.956 -0.637 -6.127 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.921 -0.856 -7.573 1.00 0.00 H new ATOM 111 N CYS A 8 -4.090 2.277 -7.621 1.00 0.00 N ATOM 112 CA CYS A 8 -2.845 3.044 -7.682 1.00 0.00 C ATOM 113 C CYS A 8 -2.065 2.773 -8.985 1.00 0.00 C ATOM 114 O CYS A 8 -1.299 3.633 -9.418 1.00 0.00 O ATOM 115 CB CYS A 8 -2.014 2.764 -6.450 1.00 0.00 C ATOM 116 SG CYS A 8 -0.354 3.513 -6.428 1.00 0.00 S ATOM 0 H CYS A 8 -4.096 1.551 -6.905 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.090 4.106 -7.696 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.563 3.116 -5.577 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.907 1.684 -6.345 1.00 0.00 H new ATOM 121 N ILE A 9 -2.263 1.614 -9.638 1.00 0.00 N ATOM 122 CA ILE A 9 -1.517 1.198 -10.827 1.00 0.00 C ATOM 123 C ILE A 9 -1.364 2.352 -11.821 1.00 0.00 C ATOM 124 O ILE A 9 -2.351 2.905 -12.309 1.00 0.00 O ATOM 125 CB ILE A 9 -2.117 -0.074 -11.446 1.00 0.00 C ATOM 126 CG1 ILE A 9 -1.851 -1.238 -10.482 1.00 0.00 C ATOM 127 CG2 ILE A 9 -1.486 -0.412 -12.808 1.00 0.00 C ATOM 128 CD1 ILE A 9 -2.604 -2.506 -10.862 1.00 0.00 C ATOM 0 H ILE A 9 -2.961 0.931 -9.344 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.505 0.932 -10.523 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.183 0.091 -11.606 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.782 -1.449 -10.461 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.137 -0.940 -9.473 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.942 -1.319 -13.206 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.653 0.412 -13.501 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.415 -0.570 -12.684 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.376 -3.294 -10.144 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.676 -2.308 -10.856 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.300 -2.825 -11.859 1.00 0.00 H new ATOM 140 N GLY A 10 -0.113 2.742 -12.067 1.00 0.00 N ATOM 141 CA GLY A 10 0.289 3.776 -13.012 1.00 0.00 C ATOM 142 C GLY A 10 -0.358 5.143 -12.765 1.00 0.00 C ATOM 143 O GLY A 10 -0.328 6.002 -13.646 1.00 0.00 O ATOM 0 H GLY A 10 0.684 2.323 -11.588 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.373 3.887 -12.971 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.040 3.446 -14.021 1.00 0.00 H new ATOM 147 N THR A 11 -0.940 5.365 -11.584 1.00 0.00 N ATOM 148 CA THR A 11 -1.728 6.544 -11.274 1.00 0.00 C ATOM 149 C THR A 11 -0.924 7.443 -10.335 1.00 0.00 C ATOM 150 O THR A 11 -0.901 7.229 -9.127 1.00 0.00 O ATOM 151 CB THR A 11 -3.077 6.115 -10.679 1.00 0.00 C ATOM 152 OG1 THR A 11 -3.718 5.231 -11.580 1.00 0.00 O ATOM 153 CG2 THR A 11 -4.017 7.309 -10.470 1.00 0.00 C ATOM 0 H THR A 11 -0.871 4.711 -10.804 1.00 0.00 H new ATOM 0 HA THR A 11 -1.945 7.119 -12.174 1.00 0.00 H new ATOM 0 HB THR A 11 -2.874 5.645 -9.717 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.213 4.392 -11.630 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.959 6.961 -10.048 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.554 8.021 -9.787 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.206 7.795 -11.427 1.00 0.00 H new ATOM 161 N LYS A 12 -0.309 8.480 -10.910 1.00 0.00 N ATOM 162 CA LYS A 12 0.432 9.529 -10.220 1.00 0.00 C ATOM 163 C LYS A 12 1.638 9.000 -9.427 1.00 0.00 C ATOM 164 O LYS A 12 2.189 7.952 -9.754 1.00 0.00 O ATOM 165 CB LYS A 12 -0.509 10.464 -9.427 1.00 0.00 C ATOM 166 CG LYS A 12 -1.033 9.901 -8.093 1.00 0.00 C ATOM 167 CD LYS A 12 -1.316 11.032 -7.094 1.00 0.00 C ATOM 168 CE LYS A 12 -1.537 10.486 -5.677 1.00 0.00 C ATOM 169 NZ LYS A 12 -0.303 9.913 -5.104 1.00 0.00 N ATOM 0 H LYS A 12 -0.317 8.614 -11.921 1.00 0.00 H new ATOM 0 HA LYS A 12 0.889 10.159 -10.983 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.019 11.396 -9.226 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.363 10.711 -10.058 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.944 9.329 -8.268 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.300 9.213 -7.671 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.481 11.733 -7.089 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.197 11.589 -7.413 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.897 11.288 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.314 9.722 -5.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.435 8.894 -4.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.487 10.061 -5.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.091 10.380 -4.199 1.00 0.00 H new ATOM 183 N ASP A 13 2.062 9.769 -8.419 1.00 0.00 N ATOM 184 CA ASP A 13 3.224 9.540 -7.578 1.00 0.00 C ATOM 185 C ASP A 13 2.947 10.229 -6.233 1.00 0.00 C ATOM 186 O ASP A 13 1.943 10.943 -6.110 1.00 0.00 O ATOM 187 CB ASP A 13 4.448 10.134 -8.298 1.00 0.00 C ATOM 188 CG ASP A 13 5.755 9.995 -7.531 1.00 0.00 C ATOM 189 OD1 ASP A 13 5.827 9.081 -6.679 1.00 0.00 O ATOM 190 OD2 ASP A 13 6.656 10.816 -7.794 1.00 0.00 O ATOM 0 H ASP A 13 1.565 10.621 -8.158 1.00 0.00 H new ATOM 0 HA ASP A 13 3.421 8.484 -7.396 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.556 9.648 -9.267 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.264 11.191 -8.490 1.00 0.00 H new ATOM 195 N ALA A 14 3.824 10.033 -5.249 1.00 0.00 N ATOM 196 CA ALA A 14 3.882 10.771 -3.992 1.00 0.00 C ATOM 197 C ALA A 14 2.598 10.650 -3.158 1.00 0.00 C ATOM 198 O ALA A 14 1.730 9.834 -3.460 1.00 0.00 O ATOM 199 CB ALA A 14 4.257 12.229 -4.292 1.00 0.00 C ATOM 0 H ALA A 14 4.549 9.318 -5.312 1.00 0.00 H new ATOM 0 HA ALA A 14 4.653 10.325 -3.364 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.304 12.792 -3.360 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.229 12.261 -4.784 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.505 12.671 -4.945 1.00 0.00 H new ATOM 205 N SER A 15 2.474 11.480 -2.120 1.00 0.00 N ATOM 206 CA SER A 15 1.349 11.551 -1.193 1.00 0.00 C ATOM 207 C SER A 15 1.036 10.214 -0.517 1.00 0.00 C ATOM 208 O SER A 15 -0.137 9.917 -0.300 1.00 0.00 O ATOM 209 CB SER A 15 0.112 12.178 -1.859 1.00 0.00 C ATOM 210 OG SER A 15 -0.555 11.265 -2.714 1.00 0.00 O ATOM 0 H SER A 15 3.200 12.159 -1.893 1.00 0.00 H new ATOM 0 HA SER A 15 1.656 12.215 -0.385 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.578 12.523 -1.089 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.415 13.055 -2.431 1.00 0.00 H new ATOM 0 HG SER A 15 -0.804 10.464 -2.207 1.00 0.00 H new ATOM 216 N CYS A 16 2.070 9.451 -0.163 1.00 0.00 N ATOM 217 CA CYS A 16 2.002 8.193 0.571 1.00 0.00 C ATOM 218 C CYS A 16 3.414 7.825 1.046 1.00 0.00 C ATOM 219 O CYS A 16 3.654 7.640 2.239 1.00 0.00 O ATOM 220 CB CYS A 16 1.326 7.090 -0.219 1.00 0.00 C ATOM 221 SG CYS A 16 2.024 6.627 -1.829 1.00 0.00 S ATOM 0 H CYS A 16 3.029 9.711 -0.395 1.00 0.00 H new ATOM 0 HA CYS A 16 1.365 8.321 1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.311 6.197 0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.289 7.385 -0.379 1.00 0.00 H new ATOM 226 N VAL A 17 4.373 7.774 0.122 1.00 0.00 N ATOM 227 CA VAL A 17 5.760 7.426 0.410 1.00 0.00 C ATOM 228 C VAL A 17 6.367 8.286 1.524 1.00 0.00 C ATOM 229 O VAL A 17 7.065 7.781 2.400 1.00 0.00 O ATOM 230 CB VAL A 17 6.587 7.446 -0.890 1.00 0.00 C ATOM 231 CG1 VAL A 17 6.630 8.826 -1.561 1.00 0.00 C ATOM 232 CG2 VAL A 17 8.019 6.949 -0.654 1.00 0.00 C ATOM 0 H VAL A 17 4.203 7.977 -0.863 1.00 0.00 H new ATOM 0 HA VAL A 17 5.783 6.410 0.803 1.00 0.00 H new ATOM 0 HB VAL A 17 6.073 6.765 -1.569 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.228 8.770 -2.470 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.617 9.140 -1.812 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.075 9.549 -0.878 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.573 6.977 -1.592 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.511 7.591 0.077 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.992 5.926 -0.279 1.00 0.00 H new ATOM 242 N GLU A 18 6.106 9.590 1.485 1.00 0.00 N ATOM 243 CA GLU A 18 6.708 10.582 2.352 1.00 0.00 C ATOM 244 C GLU A 18 6.063 10.621 3.742 1.00 0.00 C ATOM 245 O GLU A 18 6.666 11.160 4.668 1.00 0.00 O ATOM 246 CB GLU A 18 6.710 11.960 1.657 1.00 0.00 C ATOM 247 CG GLU A 18 5.345 12.589 1.332 1.00 0.00 C ATOM 248 CD GLU A 18 4.670 12.070 0.065 1.00 0.00 C ATOM 249 OE1 GLU A 18 4.315 10.874 0.038 1.00 0.00 O ATOM 250 OE2 GLU A 18 4.471 12.870 -0.873 1.00 0.00 O ATOM 0 H GLU A 18 5.444 9.993 0.822 1.00 0.00 H new ATOM 0 HA GLU A 18 7.744 10.292 2.528 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.260 12.656 2.290 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.269 11.867 0.726 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.676 12.419 2.175 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.474 13.667 1.239 1.00 0.00 H new ATOM 257 N VAL A 19 4.841 10.095 3.904 1.00 0.00 N ATOM 258 CA VAL A 19 4.100 10.262 5.153 1.00 0.00 C ATOM 259 C VAL A 19 4.424 9.177 6.187 1.00 0.00 C ATOM 260 O VAL A 19 4.175 9.368 7.376 1.00 0.00 O ATOM 261 CB VAL A 19 2.582 10.396 4.905 1.00 0.00 C ATOM 262 CG1 VAL A 19 2.284 11.443 3.823 1.00 0.00 C ATOM 263 CG2 VAL A 19 1.857 9.090 4.551 1.00 0.00 C ATOM 0 H VAL A 19 4.352 9.555 3.190 1.00 0.00 H new ATOM 0 HA VAL A 19 4.439 11.202 5.589 1.00 0.00 H new ATOM 0 HB VAL A 19 2.188 10.714 5.870 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.207 11.514 3.672 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.670 12.412 4.138 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.763 11.148 2.889 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.797 9.293 4.397 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.283 8.673 3.639 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.975 8.376 5.366 1.00 0.00 H new ATOM 273 N CYS A 20 4.905 8.011 5.745 1.00 0.00 N ATOM 274 CA CYS A 20 4.887 6.810 6.569 1.00 0.00 C ATOM 275 C CYS A 20 5.954 6.836 7.677 1.00 0.00 C ATOM 276 O CYS A 20 7.144 6.931 7.379 1.00 0.00 O ATOM 277 CB CYS A 20 5.033 5.604 5.684 1.00 0.00 C ATOM 278 SG CYS A 20 5.053 3.992 6.508 1.00 0.00 S ATOM 0 H CYS A 20 5.311 7.879 4.819 1.00 0.00 H new ATOM 0 HA CYS A 20 3.929 6.763 7.087 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.215 5.609 4.964 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.958 5.708 5.116 1.00 0.00 H new ATOM 283 N PRO A 21 5.562 6.704 8.960 1.00 0.00 N ATOM 284 CA PRO A 21 6.473 6.812 10.092 1.00 0.00 C ATOM 285 C PRO A 21 7.524 5.699 10.146 1.00 0.00 C ATOM 286 O PRO A 21 8.454 5.802 10.942 1.00 0.00 O ATOM 287 CB PRO A 21 5.589 6.785 11.346 1.00 0.00 C ATOM 288 CG PRO A 21 4.320 6.067 10.892 1.00 0.00 C ATOM 289 CD PRO A 21 4.204 6.470 9.425 1.00 0.00 C ATOM 0 HA PRO A 21 7.052 7.732 10.007 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.075 6.255 12.165 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.372 7.792 11.702 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.404 4.986 11.008 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.450 6.383 11.467 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.723 5.684 8.842 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.595 7.367 9.315 1.00 0.00 H new ATOM 297 N VAL A 22 7.364 4.630 9.357 1.00 0.00 N ATOM 298 CA VAL A 22 8.319 3.530 9.292 1.00 0.00 C ATOM 299 C VAL A 22 8.847 3.333 7.865 1.00 0.00 C ATOM 300 O VAL A 22 9.396 2.272 7.569 1.00 0.00 O ATOM 301 CB VAL A 22 7.688 2.256 9.890 1.00 0.00 C ATOM 302 CG1 VAL A 22 7.458 2.429 11.397 1.00 0.00 C ATOM 303 CG2 VAL A 22 6.359 1.883 9.219 1.00 0.00 C ATOM 0 H VAL A 22 6.559 4.508 8.742 1.00 0.00 H new ATOM 0 HA VAL A 22 9.193 3.773 9.896 1.00 0.00 H new ATOM 0 HB VAL A 22 8.394 1.446 9.707 1.00 0.00 H new ATOM 0 HG11 VAL A 22 7.012 1.521 11.804 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.411 2.618 11.891 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.787 3.271 11.568 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.960 0.979 9.679 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.647 2.699 9.344 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.525 1.706 8.156 1.00 0.00 H new ATOM 313 N ASP A 23 8.686 4.339 6.992 1.00 0.00 N ATOM 314 CA ASP A 23 9.331 4.424 5.679 1.00 0.00 C ATOM 315 C ASP A 23 9.107 3.179 4.805 1.00 0.00 C ATOM 316 O ASP A 23 9.899 2.906 3.904 1.00 0.00 O ATOM 317 CB ASP A 23 10.840 4.698 5.844 1.00 0.00 C ATOM 318 CG ASP A 23 11.160 5.955 6.641 1.00 0.00 C ATOM 319 OD1 ASP A 23 11.130 5.860 7.888 1.00 0.00 O ATOM 320 OD2 ASP A 23 11.466 6.978 5.993 1.00 0.00 O ATOM 0 H ASP A 23 8.084 5.139 7.189 1.00 0.00 H new ATOM 0 HA ASP A 23 8.858 5.255 5.156 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.302 3.842 6.335 1.00 0.00 H new ATOM 0 HB3 ASP A 23 11.293 4.782 4.856 1.00 0.00 H new ATOM 325 N CYS A 24 8.045 2.403 5.050 1.00 0.00 N ATOM 326 CA CYS A 24 7.935 1.055 4.491 1.00 0.00 C ATOM 327 C CYS A 24 7.192 1.004 3.160 1.00 0.00 C ATOM 328 O CYS A 24 6.826 -0.082 2.706 1.00 0.00 O ATOM 329 CB CYS A 24 7.346 0.071 5.502 1.00 0.00 C ATOM 330 SG CYS A 24 5.568 0.317 5.703 1.00 0.00 S ATOM 0 H CYS A 24 7.254 2.685 5.629 1.00 0.00 H new ATOM 0 HA CYS A 24 8.956 0.742 4.273 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.539 -0.950 5.173 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.843 0.195 6.464 1.00 0.00 H new ATOM 0 HG CYS A 24 5.330 1.568 5.962 1.00 0.00 H new ATOM 336 N ILE A 25 7.009 2.161 2.513 1.00 0.00 N ATOM 337 CA ILE A 25 6.553 2.237 1.136 1.00 0.00 C ATOM 338 C ILE A 25 7.797 2.053 0.273 1.00 0.00 C ATOM 339 O ILE A 25 8.781 2.772 0.437 1.00 0.00 O ATOM 340 CB ILE A 25 5.848 3.575 0.832 1.00 0.00 C ATOM 341 CG1 ILE A 25 4.464 3.720 1.488 1.00 0.00 C ATOM 342 CG2 ILE A 25 5.621 3.738 -0.681 1.00 0.00 C ATOM 343 CD1 ILE A 25 4.473 3.590 3.008 1.00 0.00 C ATOM 0 H ILE A 25 7.177 3.072 2.940 1.00 0.00 H new ATOM 0 HA ILE A 25 5.808 1.468 0.931 1.00 0.00 H new ATOM 0 HB ILE A 25 6.518 4.332 1.240 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.048 4.691 1.221 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.798 2.963 1.074 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.123 4.688 -0.874 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.581 3.721 -1.197 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.998 2.921 -1.046 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.458 3.705 3.389 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.856 2.609 3.287 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.111 4.364 3.436 1.00 0.00 H new ATOM 355 N HIS A 26 7.759 1.077 -0.626 1.00 0.00 N ATOM 356 CA HIS A 26 8.835 0.716 -1.516 1.00 0.00 C ATOM 357 C HIS A 26 8.241 0.556 -2.911 1.00 0.00 C ATOM 358 O HIS A 26 7.032 0.671 -3.076 1.00 0.00 O ATOM 359 CB HIS A 26 9.349 -0.624 -1.031 1.00 0.00 C ATOM 360 CG HIS A 26 9.809 -0.650 0.401 1.00 0.00 C ATOM 361 ND1 HIS A 26 10.721 0.196 0.988 1.00 0.00 N ATOM 362 CD2 HIS A 26 9.314 -1.475 1.372 1.00 0.00 C ATOM 363 CE1 HIS A 26 10.792 -0.136 2.289 1.00 0.00 C ATOM 364 NE2 HIS A 26 9.958 -1.153 2.571 1.00 0.00 N ATOM 0 H HIS A 26 6.933 0.493 -0.753 1.00 0.00 H new ATOM 0 HA HIS A 26 9.634 1.457 -1.538 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.560 -1.365 -1.157 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.178 -0.930 -1.669 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.561 -2.238 1.238 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.433 0.349 3.011 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.822 -1.600 3.478 1.00 0.00 H new ATOM 372 N GLU A 27 9.054 0.268 -3.918 1.00 0.00 N ATOM 373 CA GLU A 27 8.603 0.225 -5.292 1.00 0.00 C ATOM 374 C GLU A 27 8.190 -1.189 -5.712 1.00 0.00 C ATOM 375 O GLU A 27 8.777 -2.176 -5.268 1.00 0.00 O ATOM 376 CB GLU A 27 9.689 0.790 -6.216 1.00 0.00 C ATOM 377 CG GLU A 27 10.444 2.010 -5.665 1.00 0.00 C ATOM 378 CD GLU A 27 11.712 1.670 -4.875 1.00 0.00 C ATOM 379 OE1 GLU A 27 11.595 0.928 -3.874 1.00 0.00 O ATOM 380 OE2 GLU A 27 12.783 2.160 -5.289 1.00 0.00 O ATOM 0 H GLU A 27 10.045 0.058 -3.800 1.00 0.00 H new ATOM 0 HA GLU A 27 7.713 0.848 -5.379 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.411 0.001 -6.428 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.229 1.065 -7.165 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.713 2.661 -6.497 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.771 2.577 -5.021 1.00 0.00 H new ATOM 387 N GLY A 28 7.196 -1.278 -6.598 1.00 0.00 N ATOM 388 CA GLY A 28 6.909 -2.454 -7.398 1.00 0.00 C ATOM 389 C GLY A 28 7.295 -2.173 -8.846 1.00 0.00 C ATOM 390 O GLY A 28 7.948 -1.175 -9.143 1.00 0.00 O ATOM 0 H GLY A 28 6.554 -0.507 -6.779 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.465 -3.312 -7.020 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.850 -2.705 -7.332 1.00 0.00 H new ATOM 394 N GLU A 29 6.879 -3.061 -9.747 1.00 0.00 N ATOM 395 CA GLU A 29 7.094 -2.972 -11.173 1.00 0.00 C ATOM 396 C GLU A 29 6.580 -1.640 -11.725 1.00 0.00 C ATOM 397 O GLU A 29 7.327 -0.880 -12.337 1.00 0.00 O ATOM 398 CB GLU A 29 6.355 -4.149 -11.826 1.00 0.00 C ATOM 399 CG GLU A 29 6.957 -5.522 -11.474 1.00 0.00 C ATOM 400 CD GLU A 29 6.360 -6.184 -10.238 1.00 0.00 C ATOM 401 OE1 GLU A 29 5.804 -5.478 -9.367 1.00 0.00 O ATOM 402 OE2 GLU A 29 6.434 -7.426 -10.135 1.00 0.00 O ATOM 0 H GLU A 29 6.360 -3.898 -9.481 1.00 0.00 H new ATOM 0 HA GLU A 29 8.160 -3.018 -11.395 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.310 -4.129 -11.516 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.369 -4.021 -12.908 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.826 -6.190 -12.326 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.030 -5.405 -11.323 1.00 0.00 H new ATOM 409 N ASP A 30 5.280 -1.406 -11.537 1.00 0.00 N ATOM 410 CA ASP A 30 4.565 -0.229 -12.000 1.00 0.00 C ATOM 411 C ASP A 30 4.324 0.708 -10.813 1.00 0.00 C ATOM 412 O ASP A 30 4.911 1.784 -10.722 1.00 0.00 O ATOM 413 CB ASP A 30 3.259 -0.695 -12.661 1.00 0.00 C ATOM 414 CG ASP A 30 2.325 0.474 -12.899 1.00 0.00 C ATOM 415 OD1 ASP A 30 1.583 0.768 -11.939 1.00 0.00 O ATOM 416 OD2 ASP A 30 2.361 1.040 -14.010 1.00 0.00 O ATOM 0 H ASP A 30 4.678 -2.061 -11.038 1.00 0.00 H new ATOM 0 HA ASP A 30 5.139 0.330 -12.739 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.482 -1.186 -13.608 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.769 -1.433 -12.026 1.00 0.00 H new ATOM 421 N GLN A 31 3.464 0.268 -9.894 1.00 0.00 N ATOM 422 CA GLN A 31 3.049 1.037 -8.728 1.00 0.00 C ATOM 423 C GLN A 31 4.001 0.781 -7.563 1.00 0.00 C ATOM 424 O GLN A 31 4.840 -0.121 -7.606 1.00 0.00 O ATOM 425 CB GLN A 31 1.589 0.723 -8.342 1.00 0.00 C ATOM 426 CG GLN A 31 1.270 -0.781 -8.363 1.00 0.00 C ATOM 427 CD GLN A 31 -0.035 -1.165 -7.653 1.00 0.00 C ATOM 428 OE1 GLN A 31 -0.779 -0.315 -7.186 1.00 0.00 O ATOM 429 NE2 GLN A 31 -0.345 -2.458 -7.568 1.00 0.00 N ATOM 0 H GLN A 31 3.029 -0.653 -9.944 1.00 0.00 H new ATOM 0 HA GLN A 31 3.094 2.097 -8.980 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.390 1.117 -7.345 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.919 1.240 -9.028 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.216 -1.114 -9.400 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.095 -1.321 -7.897 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.282 -3.160 -7.961 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.210 -2.746 -7.110 1.00 0.00 H new ATOM 438 N TYR A 32 3.845 1.564 -6.497 1.00 0.00 N ATOM 439 CA TYR A 32 4.519 1.282 -5.247 1.00 0.00 C ATOM 440 C TYR A 32 3.823 0.147 -4.502 1.00 0.00 C ATOM 441 O TYR A 32 2.664 -0.155 -4.770 1.00 0.00 O ATOM 442 CB TYR A 32 4.534 2.511 -4.350 1.00 0.00 C ATOM 443 CG TYR A 32 5.301 3.707 -4.878 1.00 0.00 C ATOM 444 CD1 TYR A 32 6.698 3.764 -4.726 1.00 0.00 C ATOM 445 CD2 TYR A 32 4.614 4.804 -5.431 1.00 0.00 C ATOM 446 CE1 TYR A 32 7.405 4.910 -5.120 1.00 0.00 C ATOM 447 CE2 TYR A 32 5.322 5.957 -5.812 1.00 0.00 C ATOM 448 CZ TYR A 32 6.718 6.013 -5.651 1.00 0.00 C ATOM 449 OH TYR A 32 7.422 7.130 -5.981 1.00 0.00 O ATOM 0 H TYR A 32 3.256 2.397 -6.482 1.00 0.00 H new ATOM 0 HA TYR A 32 5.542 0.992 -5.488 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.504 2.816 -4.168 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.958 2.228 -3.386 1.00 0.00 H new ATOM 0 HD1 TYR A 32 7.228 2.923 -4.305 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.543 4.760 -5.563 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.479 4.944 -5.015 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.793 6.801 -6.229 1.00 0.00 H new ATOM 0 HH TYR A 32 6.827 7.775 -6.418 1.00 0.00 H new ATOM 459 N TYR A 33 4.537 -0.430 -3.535 1.00 0.00 N ATOM 460 CA TYR A 33 4.073 -1.391 -2.547 1.00 0.00 C ATOM 461 C TYR A 33 4.408 -0.886 -1.148 1.00 0.00 C ATOM 462 O TYR A 33 5.123 0.100 -0.986 1.00 0.00 O ATOM 463 CB TYR A 33 4.807 -2.716 -2.768 1.00 0.00 C ATOM 464 CG TYR A 33 4.551 -3.381 -4.103 1.00 0.00 C ATOM 465 CD1 TYR A 33 3.356 -3.137 -4.801 1.00 0.00 C ATOM 466 CD2 TYR A 33 5.496 -4.268 -4.642 1.00 0.00 C ATOM 467 CE1 TYR A 33 3.152 -3.676 -6.071 1.00 0.00 C ATOM 468 CE2 TYR A 33 5.242 -4.891 -5.875 1.00 0.00 C ATOM 469 CZ TYR A 33 4.080 -4.579 -6.600 1.00 0.00 C ATOM 470 OH TYR A 33 3.824 -5.197 -7.786 1.00 0.00 O ATOM 0 H TYR A 33 5.528 -0.219 -3.418 1.00 0.00 H new ATOM 0 HA TYR A 33 2.996 -1.525 -2.646 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.878 -2.540 -2.667 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.521 -3.407 -1.975 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.588 -2.526 -4.350 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.414 -4.471 -4.111 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.280 -3.397 -6.644 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.943 -5.613 -6.267 1.00 0.00 H new ATOM 0 HH TYR A 33 4.504 -4.938 -8.443 1.00 0.00 H new ATOM 480 N ILE A 34 3.922 -1.608 -0.140 1.00 0.00 N ATOM 481 CA ILE A 34 4.130 -1.326 1.276 1.00 0.00 C ATOM 482 C ILE A 34 4.481 -2.639 1.954 1.00 0.00 C ATOM 483 O ILE A 34 3.739 -3.595 1.754 1.00 0.00 O ATOM 484 CB ILE A 34 2.832 -0.774 1.899 1.00 0.00 C ATOM 485 CG1 ILE A 34 2.438 0.560 1.247 1.00 0.00 C ATOM 486 CG2 ILE A 34 2.976 -0.576 3.416 1.00 0.00 C ATOM 487 CD1 ILE A 34 1.190 0.422 0.375 1.00 0.00 C ATOM 0 H ILE A 34 3.350 -2.438 -0.295 1.00 0.00 H new ATOM 0 HA ILE A 34 4.923 -0.589 1.403 1.00 0.00 H new ATOM 0 HB ILE A 34 2.050 -1.511 1.716 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.258 1.304 2.023 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.266 0.926 0.640 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.043 -0.186 3.822 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.206 -1.532 3.887 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.782 0.130 3.616 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.946 1.388 -0.067 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.378 -0.302 -0.417 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.355 0.082 0.987 1.00 0.00 H new ATOM 499 N ASP A 35 5.541 -2.718 2.769 1.00 0.00 N ATOM 500 CA ASP A 35 5.696 -3.897 3.610 1.00 0.00 C ATOM 501 C ASP A 35 4.631 -3.889 4.713 1.00 0.00 C ATOM 502 O ASP A 35 4.657 -3.004 5.575 1.00 0.00 O ATOM 503 CB ASP A 35 7.090 -4.058 4.214 1.00 0.00 C ATOM 504 CG ASP A 35 7.119 -5.415 4.905 1.00 0.00 C ATOM 505 OD1 ASP A 35 6.487 -5.540 5.974 1.00 0.00 O ATOM 506 OD2 ASP A 35 7.666 -6.368 4.310 1.00 0.00 O ATOM 0 H ASP A 35 6.271 -2.011 2.859 1.00 0.00 H new ATOM 0 HA ASP A 35 5.561 -4.759 2.957 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.855 -4.003 3.440 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.298 -3.258 4.925 1.00 0.00 H new ATOM 511 N PRO A 36 3.690 -4.846 4.705 1.00 0.00 N ATOM 512 CA PRO A 36 2.586 -4.833 5.638 1.00 0.00 C ATOM 513 C PRO A 36 3.013 -5.334 7.015 1.00 0.00 C ATOM 514 O PRO A 36 2.344 -5.056 8.000 1.00 0.00 O ATOM 515 CB PRO A 36 1.549 -5.768 5.019 1.00 0.00 C ATOM 516 CG PRO A 36 2.404 -6.821 4.326 1.00 0.00 C ATOM 517 CD PRO A 36 3.602 -6.010 3.828 1.00 0.00 C ATOM 0 HA PRO A 36 2.199 -3.826 5.796 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.901 -6.209 5.776 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.904 -5.244 4.314 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.708 -7.611 5.012 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.870 -7.300 3.505 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.517 -6.600 3.869 1.00 0.00 H new ATOM 0 HD3 PRO A 36 3.464 -5.707 2.790 1.00 0.00 H new ATOM 525 N ASP A 37 4.093 -6.105 7.119 1.00 0.00 N ATOM 526 CA ASP A 37 4.498 -6.683 8.363 1.00 0.00 C ATOM 527 C ASP A 37 5.223 -5.615 9.186 1.00 0.00 C ATOM 528 O ASP A 37 5.162 -5.619 10.413 1.00 0.00 O ATOM 529 CB ASP A 37 5.350 -7.878 8.013 1.00 0.00 C ATOM 530 CG ASP A 37 4.641 -8.949 7.189 1.00 0.00 C ATOM 531 OD1 ASP A 37 3.400 -9.098 7.285 1.00 0.00 O ATOM 532 OD2 ASP A 37 5.367 -9.601 6.408 1.00 0.00 O ATOM 0 H ASP A 37 4.701 -6.337 6.333 1.00 0.00 H new ATOM 0 HA ASP A 37 3.668 -7.023 8.983 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.224 -7.534 7.461 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.713 -8.330 8.936 1.00 0.00 H new ATOM 537 N VAL A 38 5.892 -4.684 8.497 1.00 0.00 N ATOM 538 CA VAL A 38 6.495 -3.509 9.097 1.00 0.00 C ATOM 539 C VAL A 38 5.421 -2.487 9.475 1.00 0.00 C ATOM 540 O VAL A 38 5.492 -1.912 10.560 1.00 0.00 O ATOM 541 CB VAL A 38 7.522 -2.910 8.124 1.00 0.00 C ATOM 542 CG1 VAL A 38 7.947 -1.509 8.573 1.00 0.00 C ATOM 543 CG2 VAL A 38 8.752 -3.820 8.011 1.00 0.00 C ATOM 0 H VAL A 38 6.027 -4.736 7.487 1.00 0.00 H new ATOM 0 HA VAL A 38 7.010 -3.793 10.015 1.00 0.00 H new ATOM 0 HB VAL A 38 7.050 -2.832 7.144 1.00 0.00 H new ATOM 0 HG11 VAL A 38 8.674 -1.106 7.868 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.074 -0.857 8.606 1.00 0.00 H new ATOM 0 HG13 VAL A 38 8.396 -1.565 9.565 1.00 0.00 H new ATOM 0 HG21 VAL A 38 9.468 -3.379 7.318 1.00 0.00 H new ATOM 0 HG22 VAL A 38 9.216 -3.928 8.991 1.00 0.00 H new ATOM 0 HG23 VAL A 38 8.447 -4.800 7.644 1.00 0.00 H new ATOM 553 N CYS A 39 4.481 -2.196 8.565 1.00 0.00 N ATOM 554 CA CYS A 39 3.467 -1.166 8.792 1.00 0.00 C ATOM 555 C CYS A 39 2.785 -1.331 10.162 1.00 0.00 C ATOM 556 O CYS A 39 2.241 -2.387 10.476 1.00 0.00 O ATOM 557 CB CYS A 39 2.438 -1.215 7.699 1.00 0.00 C ATOM 558 SG CYS A 39 0.974 -0.174 8.003 1.00 0.00 S ATOM 0 H CYS A 39 4.405 -2.664 7.662 1.00 0.00 H new ATOM 0 HA CYS A 39 3.967 -0.197 8.784 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.903 -0.904 6.764 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.114 -2.247 7.566 1.00 0.00 H new ATOM 563 N ILE A 40 2.802 -0.272 10.977 1.00 0.00 N ATOM 564 CA ILE A 40 2.333 -0.311 12.362 1.00 0.00 C ATOM 565 C ILE A 40 0.834 0.010 12.503 1.00 0.00 C ATOM 566 O ILE A 40 0.384 0.384 13.583 1.00 0.00 O ATOM 567 CB ILE A 40 3.232 0.589 13.232 1.00 0.00 C ATOM 568 CG1 ILE A 40 3.234 2.069 12.802 1.00 0.00 C ATOM 569 CG2 ILE A 40 4.671 0.054 13.239 1.00 0.00 C ATOM 570 CD1 ILE A 40 2.500 2.930 13.829 1.00 0.00 C ATOM 0 H ILE A 40 3.145 0.644 10.689 1.00 0.00 H new ATOM 0 HA ILE A 40 2.420 -1.335 12.725 1.00 0.00 H new ATOM 0 HB ILE A 40 2.807 0.556 14.235 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.260 2.420 12.693 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.757 2.170 11.827 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.296 0.699 13.857 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.681 -0.958 13.644 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.059 0.041 12.221 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.513 3.971 13.507 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.468 2.590 13.918 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.995 2.844 14.796 1.00 0.00 H new ATOM 582 N ASP A 41 0.058 -0.146 11.423 1.00 0.00 N ATOM 583 CA ASP A 41 -1.388 0.093 11.366 1.00 0.00 C ATOM 584 C ASP A 41 -1.739 1.501 11.850 1.00 0.00 C ATOM 585 O ASP A 41 -2.676 1.720 12.614 1.00 0.00 O ATOM 586 CB ASP A 41 -2.183 -1.020 12.081 1.00 0.00 C ATOM 587 CG ASP A 41 -2.546 -2.145 11.134 1.00 0.00 C ATOM 588 OD1 ASP A 41 -3.140 -1.920 10.059 1.00 0.00 O ATOM 589 OD2 ASP A 41 -2.208 -3.322 11.345 1.00 0.00 O ATOM 0 H ASP A 41 0.437 -0.455 10.528 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.696 0.047 10.321 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.592 -1.416 12.907 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.092 -0.599 12.512 1.00 0.00 H new ATOM 594 N CYS A 42 -0.974 2.475 11.357 1.00 0.00 N ATOM 595 CA CYS A 42 -1.092 3.863 11.767 1.00 0.00 C ATOM 596 C CYS A 42 -2.215 4.611 11.029 1.00 0.00 C ATOM 597 O CYS A 42 -2.671 5.660 11.483 1.00 0.00 O ATOM 598 CB CYS A 42 0.244 4.537 11.594 1.00 0.00 C ATOM 599 SG CYS A 42 0.519 5.384 10.028 1.00 0.00 S ATOM 0 H CYS A 42 -0.250 2.315 10.656 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.377 3.889 12.819 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.368 5.260 12.400 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.024 3.786 11.717 1.00 0.00 H new ATOM 604 N GLY A 43 -2.645 4.092 9.874 1.00 0.00 N ATOM 605 CA GLY A 43 -3.457 4.843 8.934 1.00 0.00 C ATOM 606 C GLY A 43 -2.584 5.909 8.268 1.00 0.00 C ATOM 607 O GLY A 43 -1.544 5.587 7.690 1.00 0.00 O ATOM 0 H GLY A 43 -2.436 3.140 9.573 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.877 4.176 8.182 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -4.296 5.311 9.450 1.00 0.00 H new ATOM 611 N ALA A 44 -2.997 7.179 8.351 1.00 0.00 N ATOM 612 CA ALA A 44 -2.332 8.330 7.741 1.00 0.00 C ATOM 613 C ALA A 44 -2.308 8.234 6.212 1.00 0.00 C ATOM 614 O ALA A 44 -3.050 8.960 5.552 1.00 0.00 O ATOM 615 CB ALA A 44 -0.938 8.569 8.340 1.00 0.00 C ATOM 0 H ALA A 44 -3.838 7.441 8.866 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.927 9.211 7.983 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.479 9.433 7.859 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.029 8.755 9.410 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.316 7.689 8.176 1.00 0.00 H new ATOM 621 N CYS A 45 -1.488 7.333 5.659 1.00 0.00 N ATOM 622 CA CYS A 45 -1.419 7.036 4.233 1.00 0.00 C ATOM 623 C CYS A 45 -2.835 6.853 3.670 1.00 0.00 C ATOM 624 O CYS A 45 -3.230 7.550 2.737 1.00 0.00 O ATOM 625 CB CYS A 45 -0.490 5.864 3.988 1.00 0.00 C ATOM 626 SG CYS A 45 -0.941 4.250 4.690 1.00 0.00 S ATOM 0 H CYS A 45 -0.837 6.776 6.212 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.985 7.873 3.687 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.386 5.741 2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.493 6.132 4.374 1.00 0.00 H new ATOM 631 N GLU A 46 -3.625 6.010 4.340 1.00 0.00 N ATOM 632 CA GLU A 46 -5.073 5.859 4.223 1.00 0.00 C ATOM 633 C GLU A 46 -5.787 7.159 3.827 1.00 0.00 C ATOM 634 O GLU A 46 -6.577 7.187 2.885 1.00 0.00 O ATOM 635 CB GLU A 46 -5.561 5.373 5.597 1.00 0.00 C ATOM 636 CG GLU A 46 -7.082 5.232 5.746 1.00 0.00 C ATOM 637 CD GLU A 46 -7.434 4.829 7.172 1.00 0.00 C ATOM 638 OE1 GLU A 46 -6.922 5.504 8.090 1.00 0.00 O ATOM 639 OE2 GLU A 46 -8.167 3.828 7.332 1.00 0.00 O ATOM 0 H GLU A 46 -3.237 5.367 5.030 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.305 5.153 3.426 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.102 4.407 5.805 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.202 6.067 6.357 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.568 6.175 5.496 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.456 4.485 5.046 1.00 0.00 H new ATOM 646 N ALA A 47 -5.553 8.231 4.590 1.00 0.00 N ATOM 647 CA ALA A 47 -6.319 9.461 4.483 1.00 0.00 C ATOM 648 C ALA A 47 -5.939 10.236 3.223 1.00 0.00 C ATOM 649 O ALA A 47 -6.795 10.853 2.593 1.00 0.00 O ATOM 650 CB ALA A 47 -6.100 10.317 5.736 1.00 0.00 C ATOM 0 H ALA A 47 -4.822 8.263 5.300 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.377 9.209 4.407 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.676 11.239 5.652 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.427 9.764 6.616 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.041 10.558 5.831 1.00 0.00 H new ATOM 656 N VAL A 48 -4.645 10.249 2.888 1.00 0.00 N ATOM 657 CA VAL A 48 -4.136 11.019 1.760 1.00 0.00 C ATOM 658 C VAL A 48 -4.286 10.257 0.441 1.00 0.00 C ATOM 659 O VAL A 48 -4.502 10.882 -0.597 1.00 0.00 O ATOM 660 CB VAL A 48 -2.694 11.499 2.011 1.00 0.00 C ATOM 661 CG1 VAL A 48 -2.671 12.558 3.121 1.00 0.00 C ATOM 662 CG2 VAL A 48 -1.728 10.369 2.381 1.00 0.00 C ATOM 0 H VAL A 48 -3.928 9.727 3.391 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.749 11.915 1.666 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.352 11.922 1.066 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.646 12.888 3.288 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -3.283 13.410 2.824 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.068 12.129 4.041 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.732 10.780 2.543 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.072 9.880 3.293 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.692 9.641 1.571 1.00 0.00 H new ATOM 672 N CYS A 49 -4.177 8.925 0.461 1.00 0.00 N ATOM 673 CA CYS A 49 -4.275 8.129 -0.752 1.00 0.00 C ATOM 674 C CYS A 49 -5.663 8.309 -1.388 1.00 0.00 C ATOM 675 O CYS A 49 -6.671 8.118 -0.702 1.00 0.00 O ATOM 676 CB CYS A 49 -4.003 6.679 -0.450 1.00 0.00 C ATOM 677 SG CYS A 49 -3.933 5.638 -1.917 1.00 0.00 S ATOM 0 H CYS A 49 -4.021 8.380 1.309 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.524 8.471 -1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.058 6.600 0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.780 6.303 0.215 1.00 0.00 H new ATOM 682 N PRO A 50 -5.764 8.700 -2.673 1.00 0.00 N ATOM 683 CA PRO A 50 -7.047 8.887 -3.326 1.00 0.00 C ATOM 684 C PRO A 50 -7.928 7.644 -3.176 1.00 0.00 C ATOM 685 O PRO A 50 -7.568 6.557 -3.625 1.00 0.00 O ATOM 686 CB PRO A 50 -6.762 9.208 -4.796 1.00 0.00 C ATOM 687 CG PRO A 50 -5.265 9.512 -4.875 1.00 0.00 C ATOM 688 CD PRO A 50 -4.661 9.009 -3.564 1.00 0.00 C ATOM 0 HA PRO A 50 -7.600 9.705 -2.865 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -7.024 8.367 -5.438 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.352 10.061 -5.131 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -4.810 9.012 -5.731 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -5.090 10.581 -5.000 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -4.048 8.125 -3.737 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -4.012 9.766 -3.124 1.00 0.00 H new ATOM 696 N VAL A 51 -9.085 7.809 -2.528 1.00 0.00 N ATOM 697 CA VAL A 51 -10.058 6.745 -2.298 1.00 0.00 C ATOM 698 C VAL A 51 -9.443 5.589 -1.486 1.00 0.00 C ATOM 699 O VAL A 51 -9.974 4.479 -1.490 1.00 0.00 O ATOM 700 CB VAL A 51 -10.700 6.291 -3.634 1.00 0.00 C ATOM 701 CG1 VAL A 51 -12.081 5.655 -3.410 1.00 0.00 C ATOM 702 CG2 VAL A 51 -10.903 7.460 -4.614 1.00 0.00 C ATOM 0 H VAL A 51 -9.375 8.707 -2.141 1.00 0.00 H new ATOM 0 HA VAL A 51 -10.870 7.137 -1.685 1.00 0.00 H new ATOM 0 HB VAL A 51 -10.002 5.567 -4.054 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -12.500 5.349 -4.368 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -11.980 4.783 -2.763 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -12.744 6.381 -2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -11.355 7.089 -5.534 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -11.558 8.204 -4.162 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -9.939 7.916 -4.842 1.00 0.00 H new ATOM 712 N SER A 52 -8.348 5.844 -0.757 1.00 0.00 N ATOM 713 CA SER A 52 -7.628 4.843 0.015 1.00 0.00 C ATOM 714 C SER A 52 -7.307 3.623 -0.853 1.00 0.00 C ATOM 715 O SER A 52 -7.637 2.503 -0.482 1.00 0.00 O ATOM 716 CB SER A 52 -8.425 4.496 1.277 1.00 0.00 C ATOM 717 OG SER A 52 -7.673 3.740 2.205 1.00 0.00 O ATOM 0 H SER A 52 -7.936 6.775 -0.691 1.00 0.00 H new ATOM 0 HA SER A 52 -6.668 5.242 0.342 1.00 0.00 H new ATOM 0 HB2 SER A 52 -8.763 5.416 1.753 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.317 3.936 0.996 1.00 0.00 H new ATOM 0 HG SER A 52 -6.943 3.282 1.738 1.00 0.00 H new ATOM 723 N ALA A 53 -6.656 3.821 -2.006 1.00 0.00 N ATOM 724 CA ALA A 53 -6.217 2.702 -2.843 1.00 0.00 C ATOM 725 C ALA A 53 -5.326 1.749 -2.036 1.00 0.00 C ATOM 726 O ALA A 53 -5.369 0.530 -2.215 1.00 0.00 O ATOM 727 CB ALA A 53 -5.495 3.210 -4.095 1.00 0.00 C ATOM 0 H ALA A 53 -6.423 4.742 -2.378 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.096 2.148 -3.171 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.178 2.362 -4.702 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.171 3.838 -4.675 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -4.622 3.792 -3.800 1.00 0.00 H new ATOM 733 N ILE A 54 -4.539 2.319 -1.120 1.00 0.00 N ATOM 734 CA ILE A 54 -3.953 1.596 -0.011 1.00 0.00 C ATOM 735 C ILE A 54 -5.100 1.156 0.906 1.00 0.00 C ATOM 736 O ILE A 54 -5.706 1.993 1.571 1.00 0.00 O ATOM 737 CB ILE A 54 -2.947 2.504 0.721 1.00 0.00 C ATOM 738 CG1 ILE A 54 -1.730 2.783 -0.171 1.00 0.00 C ATOM 739 CG2 ILE A 54 -2.524 1.816 2.023 1.00 0.00 C ATOM 740 CD1 ILE A 54 -0.835 3.909 0.367 1.00 0.00 C ATOM 0 H ILE A 54 -4.294 3.309 -1.136 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.405 0.716 -0.348 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.412 3.462 0.952 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.140 1.872 -0.266 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.073 3.046 -1.172 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.811 2.447 2.553 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.401 1.653 2.650 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.059 0.857 1.793 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.008 4.058 -0.308 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.412 4.831 0.436 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.464 3.638 1.356 1.00 0.00 H new ATOM 752 N TYR A 55 -5.400 -0.143 0.945 1.00 0.00 N ATOM 753 CA TYR A 55 -6.470 -0.716 1.746 1.00 0.00 C ATOM 754 C TYR A 55 -5.901 -1.686 2.770 1.00 0.00 C ATOM 755 O TYR A 55 -4.863 -2.310 2.565 1.00 0.00 O ATOM 756 CB TYR A 55 -7.505 -1.402 0.854 1.00 0.00 C ATOM 757 CG TYR A 55 -8.445 -0.490 0.092 1.00 0.00 C ATOM 758 CD1 TYR A 55 -9.380 0.301 0.788 1.00 0.00 C ATOM 759 CD2 TYR A 55 -8.469 -0.519 -1.315 1.00 0.00 C ATOM 760 CE1 TYR A 55 -10.278 1.119 0.078 1.00 0.00 C ATOM 761 CE2 TYR A 55 -9.396 0.263 -2.023 1.00 0.00 C ATOM 762 CZ TYR A 55 -10.248 1.135 -1.327 1.00 0.00 C ATOM 763 OH TYR A 55 -11.024 2.011 -2.021 1.00 0.00 O ATOM 0 H TYR A 55 -4.889 -0.840 0.404 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.973 0.089 2.282 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.976 -2.026 0.134 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -8.104 -2.069 1.475 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -9.408 0.280 1.867 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -7.772 -1.145 -1.852 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -10.989 1.733 0.611 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -9.453 0.194 -3.099 1.00 0.00 H new ATOM 0 HH TYR A 55 -10.710 2.925 -1.860 1.00 0.00 H new ATOM 773 N HIS A 56 -6.587 -1.807 3.904 1.00 0.00 N ATOM 774 CA HIS A 56 -6.153 -2.685 4.968 1.00 0.00 C ATOM 775 C HIS A 56 -6.184 -4.139 4.498 1.00 0.00 C ATOM 776 O HIS A 56 -7.119 -4.526 3.801 1.00 0.00 O ATOM 777 CB HIS A 56 -7.040 -2.443 6.189 1.00 0.00 C ATOM 778 CG HIS A 56 -6.617 -3.278 7.365 1.00 0.00 C ATOM 779 ND1 HIS A 56 -7.039 -4.562 7.634 1.00 0.00 N ATOM 780 CD2 HIS A 56 -5.499 -3.044 8.118 1.00 0.00 C ATOM 781 CE1 HIS A 56 -6.171 -5.097 8.510 1.00 0.00 C ATOM 782 NE2 HIS A 56 -5.200 -4.219 8.815 1.00 0.00 N ATOM 0 H HIS A 56 -7.450 -1.301 4.103 1.00 0.00 H new ATOM 0 HA HIS A 56 -5.121 -2.472 5.248 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -7.003 -1.388 6.461 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.075 -2.671 5.936 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -7.860 -5.022 7.240 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -4.946 -2.117 8.166 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.244 -6.096 8.914 1.00 0.00 H new ATOM 790 N GLU A 57 -5.185 -4.947 4.868 1.00 0.00 N ATOM 791 CA GLU A 57 -4.919 -6.222 4.211 1.00 0.00 C ATOM 792 C GLU A 57 -6.094 -7.203 4.168 1.00 0.00 C ATOM 793 O GLU A 57 -6.085 -8.122 3.348 1.00 0.00 O ATOM 794 CB GLU A 57 -3.644 -6.865 4.781 1.00 0.00 C ATOM 795 CG GLU A 57 -3.763 -7.792 5.997 1.00 0.00 C ATOM 796 CD GLU A 57 -2.861 -9.008 5.819 1.00 0.00 C ATOM 797 OE1 GLU A 57 -3.314 -9.966 5.156 1.00 0.00 O ATOM 798 OE2 GLU A 57 -1.691 -8.960 6.259 1.00 0.00 O ATOM 0 H GLU A 57 -4.542 -4.732 5.630 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.760 -5.977 3.161 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.174 -7.433 3.978 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.959 -6.060 5.046 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.486 -7.253 6.903 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.798 -8.112 6.120 1.00 0.00 H new ATOM 805 N ASP A 58 -7.068 -7.039 5.066 1.00 0.00 N ATOM 806 CA ASP A 58 -8.246 -7.879 5.184 1.00 0.00 C ATOM 807 C ASP A 58 -9.522 -7.166 4.720 1.00 0.00 C ATOM 808 O ASP A 58 -10.536 -7.814 4.481 1.00 0.00 O ATOM 809 CB ASP A 58 -8.340 -8.384 6.633 1.00 0.00 C ATOM 810 CG ASP A 58 -8.380 -9.905 6.703 1.00 0.00 C ATOM 811 OD1 ASP A 58 -7.524 -10.524 6.028 1.00 0.00 O ATOM 812 OD2 ASP A 58 -9.236 -10.422 7.448 1.00 0.00 O ATOM 0 H ASP A 58 -7.050 -6.286 5.754 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.148 -8.734 4.516 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -7.486 -8.017 7.202 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.235 -7.975 7.103 1.00 0.00 H new ATOM 817 N PHE A 59 -9.487 -5.836 4.556 1.00 0.00 N ATOM 818 CA PHE A 59 -10.491 -5.116 3.804 1.00 0.00 C ATOM 819 C PHE A 59 -10.264 -5.427 2.325 1.00 0.00 C ATOM 820 O PHE A 59 -11.207 -5.591 1.555 1.00 0.00 O ATOM 821 CB PHE A 59 -10.291 -3.621 4.040 1.00 0.00 C ATOM 822 CG PHE A 59 -10.723 -3.026 5.368 1.00 0.00 C ATOM 823 CD1 PHE A 59 -10.980 -3.829 6.499 1.00 0.00 C ATOM 824 CD2 PHE A 59 -10.777 -1.624 5.486 1.00 0.00 C ATOM 825 CE1 PHE A 59 -11.263 -3.229 7.738 1.00 0.00 C ATOM 826 CE2 PHE A 59 -11.062 -1.026 6.725 1.00 0.00 C ATOM 827 CZ PHE A 59 -11.297 -1.829 7.854 1.00 0.00 C ATOM 0 H PHE A 59 -8.756 -5.241 4.946 1.00 0.00 H new ATOM 0 HA PHE A 59 -11.498 -5.403 4.107 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -9.230 -3.406 3.911 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -10.822 -3.088 3.251 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -10.959 -4.905 6.413 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -10.598 -1.005 4.619 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -11.455 -3.846 8.604 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -11.100 0.050 6.810 1.00 0.00 H new ATOM 0 HZ PHE A 59 -11.504 -1.371 8.810 1.00 0.00 H new ATOM 837 N VAL A 60 -8.986 -5.479 1.941 1.00 0.00 N ATOM 838 CA VAL A 60 -8.528 -5.932 0.646 1.00 0.00 C ATOM 839 C VAL A 60 -9.238 -7.239 0.278 1.00 0.00 C ATOM 840 O VAL A 60 -9.193 -8.191 1.058 1.00 0.00 O ATOM 841 CB VAL A 60 -6.995 -6.071 0.693 1.00 0.00 C ATOM 842 CG1 VAL A 60 -6.426 -7.080 -0.304 1.00 0.00 C ATOM 843 CG2 VAL A 60 -6.445 -4.695 0.358 1.00 0.00 C ATOM 0 H VAL A 60 -8.222 -5.194 2.554 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.774 -5.213 -0.136 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.710 -6.438 1.679 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -5.341 -7.117 -0.205 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -6.842 -8.067 -0.101 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -6.688 -6.777 -1.318 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.356 -4.725 0.374 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.785 -4.399 -0.634 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.799 -3.973 1.093 1.00 0.00 H new ATOM 853 N PRO A 61 -9.898 -7.292 -0.890 1.00 0.00 N ATOM 854 CA PRO A 61 -10.588 -8.487 -1.329 1.00 0.00 C ATOM 855 C PRO A 61 -9.597 -9.642 -1.448 1.00 0.00 C ATOM 856 O PRO A 61 -8.431 -9.418 -1.767 1.00 0.00 O ATOM 857 CB PRO A 61 -11.231 -8.156 -2.680 1.00 0.00 C ATOM 858 CG PRO A 61 -10.716 -6.769 -3.081 1.00 0.00 C ATOM 859 CD PRO A 61 -9.974 -6.216 -1.863 1.00 0.00 C ATOM 0 HA PRO A 61 -11.354 -8.796 -0.617 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -10.963 -8.901 -3.430 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.318 -8.158 -2.603 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -10.052 -6.835 -3.943 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.541 -6.115 -3.363 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.976 -5.875 -2.141 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.500 -5.357 -1.448 1.00 0.00 H new ATOM 867 N GLU A 62 -10.063 -10.875 -1.226 1.00 0.00 N ATOM 868 CA GLU A 62 -9.246 -12.076 -1.331 1.00 0.00 C ATOM 869 C GLU A 62 -8.433 -12.064 -2.630 1.00 0.00 C ATOM 870 O GLU A 62 -7.218 -12.252 -2.614 1.00 0.00 O ATOM 871 CB GLU A 62 -10.142 -13.312 -1.192 1.00 0.00 C ATOM 872 CG GLU A 62 -9.316 -14.594 -1.080 1.00 0.00 C ATOM 873 CD GLU A 62 -10.144 -15.763 -0.561 1.00 0.00 C ATOM 874 OE1 GLU A 62 -11.359 -15.775 -0.853 1.00 0.00 O ATOM 875 OE2 GLU A 62 -9.543 -16.612 0.131 1.00 0.00 O ATOM 0 H GLU A 62 -11.031 -11.063 -0.965 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.518 -12.107 -0.520 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -10.774 -13.207 -0.310 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.806 -13.380 -2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.905 -14.847 -2.057 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -8.471 -14.424 -0.413 1.00 0.00 H new ATOM 882 N GLU A 63 -9.106 -11.734 -3.737 1.00 0.00 N ATOM 883 CA GLU A 63 -8.504 -11.482 -5.038 1.00 0.00 C ATOM 884 C GLU A 63 -7.197 -10.687 -4.919 1.00 0.00 C ATOM 885 O GLU A 63 -6.164 -11.091 -5.454 1.00 0.00 O ATOM 886 CB GLU A 63 -9.545 -10.773 -5.917 1.00 0.00 C ATOM 887 CG GLU A 63 -8.985 -10.394 -7.296 1.00 0.00 C ATOM 888 CD GLU A 63 -10.054 -10.190 -8.365 1.00 0.00 C ATOM 889 OE1 GLU A 63 -11.232 -10.502 -8.084 1.00 0.00 O ATOM 890 OE2 GLU A 63 -9.661 -9.729 -9.456 1.00 0.00 O ATOM 0 H GLU A 63 -10.121 -11.633 -3.746 1.00 0.00 H new ATOM 0 HA GLU A 63 -8.224 -12.426 -5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -10.411 -11.422 -6.045 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -9.893 -9.873 -5.409 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -8.402 -9.478 -7.201 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.300 -11.175 -7.626 1.00 0.00 H new ATOM 897 N TRP A 64 -7.229 -9.568 -4.194 1.00 0.00 N ATOM 898 CA TRP A 64 -6.091 -8.677 -4.038 1.00 0.00 C ATOM 899 C TRP A 64 -5.257 -8.973 -2.794 1.00 0.00 C ATOM 900 O TRP A 64 -4.155 -8.446 -2.684 1.00 0.00 O ATOM 901 CB TRP A 64 -6.544 -7.217 -4.189 1.00 0.00 C ATOM 902 CG TRP A 64 -7.039 -6.838 -5.560 1.00 0.00 C ATOM 903 CD1 TRP A 64 -6.715 -7.459 -6.720 1.00 0.00 C ATOM 904 CD2 TRP A 64 -7.960 -5.768 -5.943 1.00 0.00 C ATOM 905 NE1 TRP A 64 -7.385 -6.878 -7.773 1.00 0.00 N ATOM 906 CE2 TRP A 64 -8.186 -5.846 -7.349 1.00 0.00 C ATOM 907 CE3 TRP A 64 -8.633 -4.738 -5.250 1.00 0.00 C ATOM 908 CZ2 TRP A 64 -9.054 -4.982 -8.025 1.00 0.00 C ATOM 909 CZ3 TRP A 64 -9.459 -3.824 -5.931 1.00 0.00 C ATOM 910 CH2 TRP A 64 -9.685 -3.956 -7.311 1.00 0.00 C ATOM 0 H TRP A 64 -8.061 -9.255 -3.693 1.00 0.00 H new ATOM 0 HA TRP A 64 -5.386 -8.868 -4.847 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -7.337 -7.023 -3.467 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -5.710 -6.566 -3.928 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -6.030 -8.290 -6.806 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -7.298 -7.176 -8.745 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -8.512 -4.650 -4.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -9.235 -5.105 -9.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -9.923 -3.014 -5.388 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -10.344 -3.268 -7.820 1.00 0.00 H new ATOM 921 N LYS A 65 -5.660 -9.908 -1.928 1.00 0.00 N ATOM 922 CA LYS A 65 -4.720 -10.459 -0.952 1.00 0.00 C ATOM 923 C LYS A 65 -3.511 -11.082 -1.667 1.00 0.00 C ATOM 924 O LYS A 65 -2.417 -11.129 -1.102 1.00 0.00 O ATOM 925 CB LYS A 65 -5.379 -11.440 0.029 1.00 0.00 C ATOM 926 CG LYS A 65 -6.329 -10.728 1.007 1.00 0.00 C ATOM 927 CD LYS A 65 -6.754 -11.652 2.162 1.00 0.00 C ATOM 928 CE LYS A 65 -5.673 -11.788 3.252 1.00 0.00 C ATOM 929 NZ LYS A 65 -5.651 -10.635 4.174 1.00 0.00 N ATOM 0 H LYS A 65 -6.605 -10.290 -1.883 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.366 -9.630 -0.339 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.933 -12.194 -0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -4.606 -11.964 0.591 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.839 -9.842 1.411 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -7.214 -10.385 0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.669 -11.266 2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.987 -12.639 1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -5.849 -12.701 3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -4.696 -11.890 2.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -4.673 -10.451 4.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -6.027 -9.795 3.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -6.237 -10.845 5.007 1.00 0.00 H new ATOM 943 N SER A 66 -3.669 -11.493 -2.929 1.00 0.00 N ATOM 944 CA SER A 66 -2.548 -11.795 -3.807 1.00 0.00 C ATOM 945 C SER A 66 -1.479 -10.693 -3.755 1.00 0.00 C ATOM 946 O SER A 66 -0.300 -10.980 -3.556 1.00 0.00 O ATOM 947 CB SER A 66 -3.062 -11.994 -5.236 1.00 0.00 C ATOM 948 OG SER A 66 -4.130 -12.920 -5.231 1.00 0.00 O ATOM 0 H SER A 66 -4.581 -11.624 -3.366 1.00 0.00 H new ATOM 0 HA SER A 66 -2.074 -12.715 -3.465 1.00 0.00 H new ATOM 0 HB2 SER A 66 -3.395 -11.042 -5.649 1.00 0.00 H new ATOM 0 HB3 SER A 66 -2.257 -12.355 -5.876 1.00 0.00 H new ATOM 0 HG SER A 66 -4.981 -12.438 -5.288 1.00 0.00 H new ATOM 954 N TYR A 67 -1.876 -9.424 -3.909 1.00 0.00 N ATOM 955 CA TYR A 67 -0.932 -8.316 -3.858 1.00 0.00 C ATOM 956 C TYR A 67 -0.313 -8.190 -2.483 1.00 0.00 C ATOM 957 O TYR A 67 0.851 -7.827 -2.384 1.00 0.00 O ATOM 958 CB TYR A 67 -1.598 -6.968 -4.150 1.00 0.00 C ATOM 959 CG TYR A 67 -1.826 -6.671 -5.615 1.00 0.00 C ATOM 960 CD1 TYR A 67 -0.729 -6.423 -6.460 1.00 0.00 C ATOM 961 CD2 TYR A 67 -3.134 -6.602 -6.128 1.00 0.00 C ATOM 962 CE1 TYR A 67 -0.939 -6.129 -7.817 1.00 0.00 C ATOM 963 CE2 TYR A 67 -3.344 -6.278 -7.478 1.00 0.00 C ATOM 964 CZ TYR A 67 -2.248 -6.026 -8.320 1.00 0.00 C ATOM 965 OH TYR A 67 -2.436 -5.746 -9.638 1.00 0.00 O ATOM 0 H TYR A 67 -2.844 -9.146 -4.069 1.00 0.00 H new ATOM 0 HA TYR A 67 -0.183 -8.541 -4.617 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -2.558 -6.935 -3.635 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -0.981 -6.176 -3.726 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.275 -6.459 -6.065 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -3.978 -6.798 -5.483 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.095 -5.982 -8.474 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.349 -6.222 -7.869 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.396 -5.709 -9.831 1.00 0.00 H new ATOM 975 N ILE A 68 -1.070 -8.421 -1.414 1.00 0.00 N ATOM 976 CA ILE A 68 -0.533 -8.254 -0.083 1.00 0.00 C ATOM 977 C ILE A 68 0.601 -9.260 0.088 1.00 0.00 C ATOM 978 O ILE A 68 1.708 -8.922 0.509 1.00 0.00 O ATOM 979 CB ILE A 68 -1.673 -8.472 0.924 1.00 0.00 C ATOM 980 CG1 ILE A 68 -2.641 -7.284 1.029 1.00 0.00 C ATOM 981 CG2 ILE A 68 -1.154 -8.813 2.322 1.00 0.00 C ATOM 982 CD1 ILE A 68 -2.774 -6.398 -0.214 1.00 0.00 C ATOM 0 H ILE A 68 -2.044 -8.720 -1.450 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.130 -7.255 0.084 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.226 -9.321 0.523 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -3.629 -7.670 1.280 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -2.323 -6.657 1.862 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -1.997 -8.958 2.998 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -0.563 -9.728 2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -0.532 -7.997 2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -3.485 -5.596 -0.015 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -1.803 -5.969 -0.461 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -3.129 -6.998 -1.052 1.00 0.00 H new ATOM 994 N GLN A 69 0.318 -10.508 -0.283 1.00 0.00 N ATOM 995 CA GLN A 69 1.303 -11.564 -0.291 1.00 0.00 C ATOM 996 C GLN A 69 2.457 -11.215 -1.238 1.00 0.00 C ATOM 997 O GLN A 69 3.599 -11.528 -0.927 1.00 0.00 O ATOM 998 CB GLN A 69 0.601 -12.891 -0.590 1.00 0.00 C ATOM 999 CG GLN A 69 0.143 -13.579 0.711 1.00 0.00 C ATOM 1000 CD GLN A 69 -0.587 -12.666 1.706 1.00 0.00 C ATOM 1001 OE1 GLN A 69 -0.111 -12.410 2.812 1.00 0.00 O ATOM 1002 NE2 GLN A 69 -1.750 -12.144 1.336 1.00 0.00 N ATOM 0 H GLN A 69 -0.609 -10.806 -0.586 1.00 0.00 H new ATOM 0 HA GLN A 69 1.773 -11.675 0.686 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.260 -12.714 -1.234 1.00 0.00 H new ATOM 0 HB3 GLN A 69 1.277 -13.549 -1.135 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -0.515 -14.409 0.453 1.00 0.00 H new ATOM 0 HG3 GLN A 69 1.016 -14.005 1.205 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.137 -12.361 0.418 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.256 -11.526 1.970 1.00 0.00 H new ATOM 1011 N LYS A 70 2.202 -10.517 -2.348 1.00 0.00 N ATOM 1012 CA LYS A 70 3.262 -10.012 -3.218 1.00 0.00 C ATOM 1013 C LYS A 70 4.141 -8.969 -2.521 1.00 0.00 C ATOM 1014 O LYS A 70 5.366 -9.060 -2.570 1.00 0.00 O ATOM 1015 CB LYS A 70 2.650 -9.434 -4.502 1.00 0.00 C ATOM 1016 CG LYS A 70 3.673 -9.258 -5.631 1.00 0.00 C ATOM 1017 CD LYS A 70 2.936 -8.802 -6.900 1.00 0.00 C ATOM 1018 CE LYS A 70 3.860 -8.772 -8.123 1.00 0.00 C ATOM 1019 NZ LYS A 70 4.897 -7.731 -8.014 1.00 0.00 N ATOM 0 H LYS A 70 1.260 -10.288 -2.666 1.00 0.00 H new ATOM 0 HA LYS A 70 3.910 -10.851 -3.470 1.00 0.00 H new ATOM 0 HB2 LYS A 70 1.850 -10.091 -4.844 1.00 0.00 H new ATOM 0 HB3 LYS A 70 2.196 -8.469 -4.278 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.426 -8.523 -5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 70 4.197 -10.196 -5.815 1.00 0.00 H new ATOM 0 HD2 LYS A 70 2.100 -9.473 -7.094 1.00 0.00 H new ATOM 0 HD3 LYS A 70 2.517 -7.809 -6.738 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.336 -9.745 -8.240 1.00 0.00 H new ATOM 0 HE3 LYS A 70 3.266 -8.598 -9.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.673 -7.943 -8.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 4.486 -6.805 -8.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 5.265 -7.709 -7.042 1.00 0.00 H new ATOM 1033 N ASN A 71 3.541 -7.949 -1.900 1.00 0.00 N ATOM 1034 CA ASN A 71 4.278 -6.953 -1.152 1.00 0.00 C ATOM 1035 C ASN A 71 5.117 -7.639 -0.089 1.00 0.00 C ATOM 1036 O ASN A 71 6.294 -7.330 0.050 1.00 0.00 O ATOM 1037 CB ASN A 71 3.312 -5.963 -0.492 1.00 0.00 C ATOM 1038 CG ASN A 71 2.631 -4.968 -1.428 1.00 0.00 C ATOM 1039 OD1 ASN A 71 2.317 -3.848 -1.027 1.00 0.00 O ATOM 1040 ND2 ASN A 71 2.416 -5.330 -2.688 1.00 0.00 N ATOM 0 H ASN A 71 2.532 -7.800 -1.908 1.00 0.00 H new ATOM 0 HA ASN A 71 4.929 -6.405 -1.833 1.00 0.00 H new ATOM 0 HB2 ASN A 71 2.540 -6.531 0.027 1.00 0.00 H new ATOM 0 HB3 ASN A 71 3.859 -5.403 0.266 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.984 -4.675 -3.340 1.00 0.00 H new ATOM 0 HD22 ASN A 71 2.683 -6.263 -3.003 1.00 0.00 H new ATOM 1047 N ARG A 72 4.539 -8.601 0.635 1.00 0.00 N ATOM 1048 CA ARG A 72 5.309 -9.435 1.522 1.00 0.00 C ATOM 1049 C ARG A 72 6.482 -10.036 0.759 1.00 0.00 C ATOM 1050 O ARG A 72 7.623 -9.771 1.131 1.00 0.00 O ATOM 1051 CB ARG A 72 4.401 -10.513 2.109 1.00 0.00 C ATOM 1052 CG ARG A 72 3.761 -9.993 3.388 1.00 0.00 C ATOM 1053 CD ARG A 72 2.755 -10.981 3.977 1.00 0.00 C ATOM 1054 NE ARG A 72 2.286 -10.469 5.271 1.00 0.00 N ATOM 1055 CZ ARG A 72 1.033 -10.135 5.604 1.00 0.00 C ATOM 1056 NH1 ARG A 72 -0.035 -10.558 4.919 1.00 0.00 N ATOM 1057 NH2 ARG A 72 0.859 -9.334 6.649 1.00 0.00 N ATOM 0 H ARG A 72 3.541 -8.811 0.615 1.00 0.00 H new ATOM 0 HA ARG A 72 5.713 -8.848 2.346 1.00 0.00 H new ATOM 0 HB2 ARG A 72 3.630 -10.787 1.389 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.977 -11.415 2.318 1.00 0.00 H new ATOM 0 HG2 ARG A 72 4.539 -9.788 4.124 1.00 0.00 H new ATOM 0 HG3 ARG A 72 3.260 -9.047 3.182 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.914 -11.113 3.297 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.218 -11.959 4.104 1.00 0.00 H new ATOM 0 HE ARG A 72 2.994 -10.355 5.997 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.087 -11.161 4.105 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.971 -10.278 5.210 1.00 0.00 H new ATOM 0 HH21 ARG A 72 1.667 -8.993 7.170 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -0.082 -9.060 6.930 1.00 0.00 H new ATOM 1071 N ASP A 73 6.198 -10.803 -0.302 1.00 0.00 N ATOM 1072 CA ASP A 73 7.193 -11.556 -1.055 1.00 0.00 C ATOM 1073 C ASP A 73 8.425 -10.702 -1.301 1.00 0.00 C ATOM 1074 O ASP A 73 9.544 -11.062 -0.928 1.00 0.00 O ATOM 1075 CB ASP A 73 6.611 -11.992 -2.406 1.00 0.00 C ATOM 1076 CG ASP A 73 7.508 -13.050 -3.020 1.00 0.00 C ATOM 1077 OD1 ASP A 73 7.617 -14.142 -2.430 1.00 0.00 O ATOM 1078 OD2 ASP A 73 8.204 -12.742 -4.011 1.00 0.00 O ATOM 0 H ASP A 73 5.251 -10.915 -0.663 1.00 0.00 H new ATOM 0 HA ASP A 73 7.471 -12.435 -0.473 1.00 0.00 H new ATOM 0 HB2 ASP A 73 5.604 -12.386 -2.271 1.00 0.00 H new ATOM 0 HB3 ASP A 73 6.531 -11.135 -3.074 1.00 0.00 H new ATOM 1083 N PHE A 74 8.141 -9.531 -1.879 1.00 0.00 N ATOM 1084 CA PHE A 74 9.112 -8.533 -2.288 1.00 0.00 C ATOM 1085 C PHE A 74 10.163 -8.266 -1.212 1.00 0.00 C ATOM 1086 O PHE A 74 11.333 -8.078 -1.538 1.00 0.00 O ATOM 1087 CB PHE A 74 8.376 -7.239 -2.672 1.00 0.00 C ATOM 1088 CG PHE A 74 8.310 -6.975 -4.163 1.00 0.00 C ATOM 1089 CD1 PHE A 74 7.825 -7.966 -5.038 1.00 0.00 C ATOM 1090 CD2 PHE A 74 8.835 -5.777 -4.684 1.00 0.00 C ATOM 1091 CE1 PHE A 74 7.865 -7.757 -6.429 1.00 0.00 C ATOM 1092 CE2 PHE A 74 8.839 -5.555 -6.070 1.00 0.00 C ATOM 1093 CZ PHE A 74 8.319 -6.528 -6.940 1.00 0.00 C ATOM 0 H PHE A 74 7.182 -9.248 -2.080 1.00 0.00 H new ATOM 0 HA PHE A 74 9.652 -8.919 -3.153 1.00 0.00 H new ATOM 0 HB2 PHE A 74 7.361 -7.282 -2.278 1.00 0.00 H new ATOM 0 HB3 PHE A 74 8.870 -6.397 -2.188 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.422 -8.886 -4.642 1.00 0.00 H new ATOM 0 HD2 PHE A 74 9.235 -5.028 -4.017 1.00 0.00 H new ATOM 0 HE1 PHE A 74 7.548 -8.539 -7.103 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.242 -4.635 -6.468 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.268 -6.332 -8.001 1.00 0.00 H new ATOM 1103 N PHE A 75 9.749 -8.213 0.057 1.00 0.00 N ATOM 1104 CA PHE A 75 10.615 -7.809 1.153 1.00 0.00 C ATOM 1105 C PHE A 75 10.891 -8.939 2.137 1.00 0.00 C ATOM 1106 O PHE A 75 11.355 -8.678 3.245 1.00 0.00 O ATOM 1107 CB PHE A 75 9.968 -6.625 1.869 1.00 0.00 C ATOM 1108 CG PHE A 75 9.452 -5.533 0.954 1.00 0.00 C ATOM 1109 CD1 PHE A 75 10.302 -4.935 0.006 1.00 0.00 C ATOM 1110 CD2 PHE A 75 8.079 -5.231 0.950 1.00 0.00 C ATOM 1111 CE1 PHE A 75 9.764 -4.105 -0.991 1.00 0.00 C ATOM 1112 CE2 PHE A 75 7.535 -4.430 -0.065 1.00 0.00 C ATOM 1113 CZ PHE A 75 8.375 -3.896 -1.053 1.00 0.00 C ATOM 0 H PHE A 75 8.801 -8.451 0.347 1.00 0.00 H new ATOM 0 HA PHE A 75 11.582 -7.527 0.737 1.00 0.00 H new ATOM 0 HB2 PHE A 75 9.140 -6.993 2.475 1.00 0.00 H new ATOM 0 HB3 PHE A 75 10.696 -6.191 2.554 1.00 0.00 H new ATOM 0 HD1 PHE A 75 11.366 -5.114 0.045 1.00 0.00 H new ATOM 0 HD2 PHE A 75 7.441 -5.617 1.731 1.00 0.00 H new ATOM 0 HE1 PHE A 75 10.416 -3.628 -1.708 1.00 0.00 H new ATOM 0 HE2 PHE A 75 6.475 -4.226 -0.086 1.00 0.00 H new ATOM 0 HZ PHE A 75 7.953 -3.322 -1.865 1.00 0.00 H new ATOM 1123 N LYS A 76 10.583 -10.181 1.764 1.00 0.00 N ATOM 1124 CA LYS A 76 10.766 -11.340 2.620 1.00 0.00 C ATOM 1125 C LYS A 76 11.805 -12.285 2.029 1.00 0.00 C ATOM 1126 O LYS A 76 12.492 -12.976 2.780 1.00 0.00 O ATOM 1127 CB LYS A 76 9.425 -12.069 2.774 1.00 0.00 C ATOM 1128 CG LYS A 76 8.973 -12.269 4.231 1.00 0.00 C ATOM 1129 CD LYS A 76 8.773 -10.975 5.048 1.00 0.00 C ATOM 1130 CE LYS A 76 7.971 -9.889 4.310 1.00 0.00 C ATOM 1131 NZ LYS A 76 7.573 -8.782 5.201 1.00 0.00 N ATOM 0 H LYS A 76 10.196 -10.407 0.848 1.00 0.00 H new ATOM 0 HA LYS A 76 11.120 -11.009 3.596 1.00 0.00 H new ATOM 0 HB2 LYS A 76 8.657 -11.507 2.242 1.00 0.00 H new ATOM 0 HB3 LYS A 76 9.498 -13.044 2.292 1.00 0.00 H new ATOM 0 HG2 LYS A 76 8.036 -12.825 4.229 1.00 0.00 H new ATOM 0 HG3 LYS A 76 9.711 -12.889 4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 76 8.262 -11.220 5.979 1.00 0.00 H new ATOM 0 HD3 LYS A 76 9.750 -10.572 5.317 1.00 0.00 H new ATOM 0 HE2 LYS A 76 8.569 -9.494 3.489 1.00 0.00 H new ATOM 0 HE3 LYS A 76 7.080 -10.336 3.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 7.739 -7.874 4.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 6.564 -8.871 5.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 8.136 -8.820 6.075 1.00 0.00 H new ATOM 1145 N LYS A 77 11.833 -12.402 0.698 1.00 0.00 N ATOM 1146 CA LYS A 77 12.233 -13.637 0.061 1.00 0.00 C ATOM 1147 C LYS A 77 12.747 -13.349 -1.347 1.00 0.00 C ATOM 1148 O LYS A 77 12.110 -12.520 -2.035 1.00 0.00 O ATOM 1149 CB LYS A 77 10.983 -14.532 0.068 1.00 0.00 C ATOM 1150 CG LYS A 77 11.166 -15.886 -0.620 1.00 0.00 C ATOM 1151 CD LYS A 77 10.244 -16.122 -1.832 1.00 0.00 C ATOM 1152 CE LYS A 77 10.678 -15.387 -3.114 1.00 0.00 C ATOM 1153 NZ LYS A 77 10.351 -13.948 -3.095 1.00 0.00 N ATOM 1154 OXT LYS A 77 13.709 -14.027 -1.760 1.00 0.00 O ATOM 0 H LYS A 77 11.582 -11.653 0.052 1.00 0.00 H new ATOM 0 HA LYS A 77 13.051 -14.137 0.580 1.00 0.00 H new ATOM 0 HB2 LYS A 77 10.680 -14.702 1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 77 10.167 -13.998 -0.420 1.00 0.00 H new ATOM 0 HG2 LYS A 77 12.202 -15.975 -0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 77 10.992 -16.676 0.111 1.00 0.00 H new ATOM 0 HD2 LYS A 77 10.201 -17.192 -2.038 1.00 0.00 H new ATOM 0 HD3 LYS A 77 9.234 -15.807 -1.571 1.00 0.00 H new ATOM 0 HE2 LYS A 77 11.753 -15.507 -3.249 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.195 -15.852 -3.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.757 -13.716 -3.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 9.836 -13.720 -2.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 11.229 -13.392 -3.135 1.00 0.00 H new TER 1168 LYS A 77 HETATM 1169 FE1 F3S A 78 -0.682 5.121 -5.153 1.00 0.00 FE HETATM 1170 FE3 F3S A 78 -2.204 5.969 -3.235 1.00 0.00 FE HETATM 1171 FE4 F3S A 78 0.309 6.457 -3.122 1.00 0.00 FE HETATM 1172 S1 F3S A 78 -2.616 6.195 -5.288 1.00 0.00 S HETATM 1173 S2 F3S A 78 0.770 6.924 -5.264 1.00 0.00 S HETATM 1174 S3 F3S A 78 -0.585 4.543 -2.976 1.00 0.00 S HETATM 1175 S4 F3S A 78 -1.231 8.070 -2.830 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 3.044 3.616 6.839 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 1.386 1.815 7.528 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 1.096 4.197 8.360 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 0.548 3.636 5.988 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -0.556 2.786 7.598 1.00 0.00 S HETATM 1181 S2 SF4 A 79 1.678 5.324 6.730 1.00 0.00 S HETATM 1182 S3 SF4 A 79 2.060 2.097 5.476 1.00 0.00 S HETATM 1183 S4 SF4 A 79 2.674 2.765 8.907 1.00 0.00 S