USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 558 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 1 ALA N :NH3+ -173:sc= 0.815! (180deg=0.0545) USER MOD Set 1.2: A 56 HIS : no HE2:sc= -1.56! C(o=-0.75!,f=-13!) USER MOD Single : A 2 TYR OH : rot 135:sc= 1.34 USER MOD Single : A 5 THR OG1 : rot -59:sc= 0.791 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 1.65 (180deg=1.65) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot -52:sc= 1.14 USER MOD Single : A 26 HIS : no HE2:sc= -0.772 X(o=-0.77,f=-1.2) USER MOD Single : A 31 GLN : amide:sc= 1.16 K(o=1.2,f=-0.47) USER MOD Single : A 32 TYR OH : rot -49:sc= 1.28 USER MOD Single : A 33 TYR OH : rot -171:sc= 1.29 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 104:sc= 1.19 USER MOD Single : A 65 LYS NZ :NH3+ -165:sc= 3.7 (180deg=3.52) USER MOD Single : A 66 SER OG : rot -100:sc= 1.2 USER MOD Single : A 67 TYR OH : rot 166:sc= 1.26 USER MOD Single : A 69 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.24) USER MOD Single : A 70 LYS NZ :NH3+ -163:sc= 2.73 (180deg=2.29) USER MOD Single : A 71 ASN : amide:sc= -0.0116 K(o=-0.012,f=-1.6) USER MOD Single : A 76 LYS NZ :NH3+ 172:sc= 0.698 (180deg=0.26!) USER MOD Single : A 77 LYS NZ :NH3+ -133:sc= 2.23 (180deg=-4.43!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.180 3.147 7.354 1.00 0.00 N ATOM 2 CA ALA A 1 -6.121 3.528 6.420 1.00 0.00 C ATOM 3 C ALA A 1 -5.257 2.324 6.057 1.00 0.00 C ATOM 4 O ALA A 1 -4.646 1.721 6.942 1.00 0.00 O ATOM 5 CB ALA A 1 -5.274 4.615 7.060 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.825 3.951 7.494 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.711 2.341 6.967 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.758 2.878 8.266 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.569 3.902 5.499 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.480 4.909 6.374 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.899 5.480 7.283 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.835 4.238 7.983 1.00 0.00 H new ATOM 13 N TYR A 2 -5.221 1.957 4.774 1.00 0.00 N ATOM 14 CA TYR A 2 -4.438 0.821 4.312 1.00 0.00 C ATOM 15 C TYR A 2 -3.028 1.244 3.919 1.00 0.00 C ATOM 16 O TYR A 2 -2.755 2.422 3.698 1.00 0.00 O ATOM 17 CB TYR A 2 -5.138 0.146 3.128 1.00 0.00 C ATOM 18 CG TYR A 2 -6.355 -0.682 3.492 1.00 0.00 C ATOM 19 CD1 TYR A 2 -7.600 -0.058 3.696 1.00 0.00 C ATOM 20 CD2 TYR A 2 -6.267 -2.087 3.509 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.761 -0.836 3.832 1.00 0.00 C ATOM 22 CE2 TYR A 2 -7.434 -2.862 3.604 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.685 -2.234 3.721 1.00 0.00 C ATOM 24 OH TYR A 2 -9.828 -2.970 3.663 1.00 0.00 O ATOM 0 H TYR A 2 -5.732 2.439 4.034 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.358 0.109 5.134 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.440 0.915 2.417 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.420 -0.496 2.618 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.662 1.019 3.748 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.302 -2.569 3.449 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.712 -0.360 4.022 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.370 -3.940 3.587 1.00 0.00 H new ATOM 0 HH TYR A 2 -9.747 -3.645 2.957 1.00 0.00 H new ATOM 34 N VAL A 3 -2.133 0.258 3.853 1.00 0.00 N ATOM 35 CA VAL A 3 -0.712 0.456 3.645 1.00 0.00 C ATOM 36 C VAL A 3 -0.098 -0.740 2.910 1.00 0.00 C ATOM 37 O VAL A 3 -0.567 -1.869 3.074 1.00 0.00 O ATOM 38 CB VAL A 3 -0.099 0.666 5.032 1.00 0.00 C ATOM 39 CG1 VAL A 3 0.186 -0.650 5.755 1.00 0.00 C ATOM 40 CG2 VAL A 3 1.170 1.501 4.948 1.00 0.00 C ATOM 0 H VAL A 3 -2.391 -0.724 3.946 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.513 1.321 3.013 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.843 1.205 5.618 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.620 -0.441 6.733 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.744 -1.205 5.881 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.886 -1.244 5.167 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.584 1.635 5.947 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.899 0.992 4.318 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.937 2.475 4.519 1.00 0.00 H new ATOM 50 N ILE A 4 0.953 -0.488 2.119 1.00 0.00 N ATOM 51 CA ILE A 4 1.664 -1.490 1.324 1.00 0.00 C ATOM 52 C ILE A 4 2.971 -1.853 2.026 1.00 0.00 C ATOM 53 O ILE A 4 3.658 -0.970 2.547 1.00 0.00 O ATOM 54 CB ILE A 4 1.903 -0.958 -0.101 1.00 0.00 C ATOM 55 CG1 ILE A 4 0.528 -0.749 -0.759 1.00 0.00 C ATOM 56 CG2 ILE A 4 2.754 -1.952 -0.911 1.00 0.00 C ATOM 57 CD1 ILE A 4 0.570 -0.213 -2.187 1.00 0.00 C ATOM 0 H ILE A 4 1.342 0.449 2.013 1.00 0.00 H new ATOM 0 HA ILE A 4 1.064 -2.396 1.236 1.00 0.00 H new ATOM 0 HB ILE A 4 2.449 -0.015 -0.070 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.006 -1.699 -0.759 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.050 -0.059 -0.145 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.913 -1.560 -1.916 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.717 -2.092 -0.419 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.236 -2.909 -0.973 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.447 -0.100 -2.563 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.071 0.755 -2.198 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.116 -0.911 -2.822 1.00 0.00 H new ATOM 69 N THR A 5 3.295 -3.152 2.026 1.00 0.00 N ATOM 70 CA THR A 5 4.452 -3.714 2.703 1.00 0.00 C ATOM 71 C THR A 5 5.288 -4.595 1.771 1.00 0.00 C ATOM 72 O THR A 5 4.872 -4.945 0.665 1.00 0.00 O ATOM 73 CB THR A 5 3.983 -4.528 3.922 1.00 0.00 C ATOM 74 OG1 THR A 5 3.111 -5.583 3.553 1.00 0.00 O ATOM 75 CG2 THR A 5 3.299 -3.640 4.954 1.00 0.00 C ATOM 0 H THR A 5 2.738 -3.854 1.539 1.00 0.00 H new ATOM 0 HA THR A 5 5.088 -2.891 3.027 1.00 0.00 H new ATOM 0 HB THR A 5 4.880 -4.962 4.365 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.327 -5.214 3.095 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.980 -4.246 5.802 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.997 -2.876 5.296 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.430 -3.161 4.503 1.00 0.00 H new ATOM 83 N GLU A 6 6.457 -4.972 2.295 1.00 0.00 N ATOM 84 CA GLU A 6 7.438 -5.923 1.794 1.00 0.00 C ATOM 85 C GLU A 6 6.992 -6.827 0.629 1.00 0.00 C ATOM 86 O GLU A 6 7.616 -6.738 -0.426 1.00 0.00 O ATOM 87 CB GLU A 6 8.052 -6.619 3.014 1.00 0.00 C ATOM 88 CG GLU A 6 9.287 -7.463 2.729 1.00 0.00 C ATOM 89 CD GLU A 6 10.203 -7.483 3.951 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.763 -6.405 4.242 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.265 -8.522 4.639 1.00 0.00 O ATOM 0 H GLU A 6 6.768 -4.570 3.179 1.00 0.00 H new ATOM 0 HA GLU A 6 8.221 -5.384 1.260 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.313 -5.860 3.751 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.293 -7.257 3.468 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.990 -8.480 2.471 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.823 -7.059 1.870 1.00 0.00 H new ATOM 98 N PRO A 7 5.953 -7.679 0.729 1.00 0.00 N ATOM 99 CA PRO A 7 5.633 -8.613 -0.345 1.00 0.00 C ATOM 100 C PRO A 7 5.312 -7.951 -1.692 1.00 0.00 C ATOM 101 O PRO A 7 5.381 -8.622 -2.720 1.00 0.00 O ATOM 102 CB PRO A 7 4.466 -9.468 0.160 1.00 0.00 C ATOM 103 CG PRO A 7 4.564 -9.337 1.677 1.00 0.00 C ATOM 104 CD PRO A 7 5.050 -7.901 1.847 1.00 0.00 C ATOM 0 HA PRO A 7 6.514 -9.215 -0.566 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.509 -9.104 -0.214 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.559 -10.506 -0.161 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.602 -9.501 2.163 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.263 -10.056 2.103 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.218 -7.197 1.829 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.561 -7.767 2.801 1.00 0.00 H new ATOM 112 N CYS A 8 4.954 -6.661 -1.714 1.00 0.00 N ATOM 113 CA CYS A 8 4.753 -5.932 -2.965 1.00 0.00 C ATOM 114 C CYS A 8 6.075 -5.731 -3.732 1.00 0.00 C ATOM 115 O CYS A 8 6.054 -5.638 -4.958 1.00 0.00 O ATOM 116 CB CYS A 8 4.071 -4.616 -2.670 1.00 0.00 C ATOM 117 SG CYS A 8 4.020 -3.435 -4.042 1.00 0.00 S ATOM 0 H CYS A 8 4.798 -6.102 -0.875 1.00 0.00 H new ATOM 0 HA CYS A 8 4.112 -6.524 -3.618 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.049 -4.821 -2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.578 -4.145 -1.828 1.00 0.00 H new ATOM 122 N ILE A 9 7.214 -5.652 -3.025 1.00 0.00 N ATOM 123 CA ILE A 9 8.511 -5.260 -3.580 1.00 0.00 C ATOM 124 C ILE A 9 8.816 -5.923 -4.926 1.00 0.00 C ATOM 125 O ILE A 9 9.057 -7.126 -5.003 1.00 0.00 O ATOM 126 CB ILE A 9 9.619 -5.372 -2.532 1.00 0.00 C ATOM 127 CG1 ILE A 9 9.398 -4.149 -1.631 1.00 0.00 C ATOM 128 CG2 ILE A 9 11.016 -5.271 -3.145 1.00 0.00 C ATOM 129 CD1 ILE A 9 10.280 -4.169 -0.414 1.00 0.00 C ATOM 0 H ILE A 9 7.255 -5.865 -2.028 1.00 0.00 H new ATOM 0 HA ILE A 9 8.459 -4.201 -3.833 1.00 0.00 H new ATOM 0 HB ILE A 9 9.573 -6.333 -2.019 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.591 -3.241 -2.202 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.354 -4.114 -1.320 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.766 -5.356 -2.358 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.155 -6.075 -3.868 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.125 -4.309 -3.647 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.086 -3.283 0.191 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.069 -5.063 0.173 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.325 -4.176 -0.722 1.00 0.00 H new ATOM 141 N GLY A 10 8.810 -5.110 -5.986 1.00 0.00 N ATOM 142 CA GLY A 10 9.008 -5.559 -7.355 1.00 0.00 C ATOM 143 C GLY A 10 8.937 -4.375 -8.319 1.00 0.00 C ATOM 144 O GLY A 10 8.415 -4.491 -9.426 1.00 0.00 O ATOM 0 H GLY A 10 8.664 -4.103 -5.909 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.975 -6.053 -7.446 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.248 -6.295 -7.617 1.00 0.00 H new ATOM 148 N THR A 11 9.491 -3.235 -7.899 1.00 0.00 N ATOM 149 CA THR A 11 9.673 -2.028 -8.663 1.00 0.00 C ATOM 150 C THR A 11 8.362 -1.465 -9.228 1.00 0.00 C ATOM 151 O THR A 11 7.798 -0.551 -8.629 1.00 0.00 O ATOM 152 CB THR A 11 10.790 -2.290 -9.663 1.00 0.00 C ATOM 153 OG1 THR A 11 11.934 -2.760 -8.975 1.00 0.00 O ATOM 154 CG2 THR A 11 11.169 -1.039 -10.446 1.00 0.00 C ATOM 0 H THR A 11 9.844 -3.139 -6.947 1.00 0.00 H new ATOM 0 HA THR A 11 9.990 -1.201 -8.027 1.00 0.00 H new ATOM 0 HB THR A 11 10.426 -3.034 -10.371 1.00 0.00 H new ATOM 0 HG1 THR A 11 12.654 -2.931 -9.617 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.970 -1.277 -11.146 1.00 0.00 H new ATOM 0 HG22 THR A 11 10.301 -0.678 -10.997 1.00 0.00 H new ATOM 0 HG23 THR A 11 11.508 -0.267 -9.756 1.00 0.00 H new ATOM 162 N LYS A 12 7.893 -1.962 -10.377 1.00 0.00 N ATOM 163 CA LYS A 12 6.693 -1.470 -11.037 1.00 0.00 C ATOM 164 C LYS A 12 5.725 -2.628 -11.267 1.00 0.00 C ATOM 165 O LYS A 12 5.970 -3.496 -12.103 1.00 0.00 O ATOM 166 CB LYS A 12 7.034 -0.743 -12.345 1.00 0.00 C ATOM 167 CG LYS A 12 7.799 0.561 -12.077 1.00 0.00 C ATOM 168 CD LYS A 12 7.509 1.584 -13.188 1.00 0.00 C ATOM 169 CE LYS A 12 8.373 2.856 -13.121 1.00 0.00 C ATOM 170 NZ LYS A 12 8.796 3.182 -11.751 1.00 0.00 N ATOM 0 H LYS A 12 8.347 -2.727 -10.876 1.00 0.00 H new ATOM 0 HA LYS A 12 6.208 -0.738 -10.391 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.634 -1.395 -12.980 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.117 -0.523 -12.891 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.507 0.971 -11.110 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.869 0.360 -12.028 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.663 1.105 -14.155 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.458 1.870 -13.137 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.255 2.725 -13.748 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.811 3.694 -13.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.374 4.046 -11.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.957 3.335 -11.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.356 2.396 -11.364 1.00 0.00 H new ATOM 184 N CYS A 13 4.619 -2.597 -10.526 1.00 0.00 N ATOM 185 CA CYS A 13 3.443 -3.439 -10.659 1.00 0.00 C ATOM 186 C CYS A 13 2.255 -2.471 -10.683 1.00 0.00 C ATOM 187 O CYS A 13 2.424 -1.301 -10.346 1.00 0.00 O ATOM 188 CB CYS A 13 3.404 -4.408 -9.507 1.00 0.00 C ATOM 189 SG CYS A 13 1.838 -5.281 -9.233 1.00 0.00 S ATOM 0 H CYS A 13 4.519 -1.930 -9.760 1.00 0.00 H new ATOM 0 HA CYS A 13 3.434 -4.049 -11.562 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.186 -5.151 -9.661 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.655 -3.865 -8.596 1.00 0.00 H new ATOM 194 N ALA A 14 1.082 -2.926 -11.121 1.00 0.00 N ATOM 195 CA ALA A 14 -0.130 -2.124 -11.177 1.00 0.00 C ATOM 196 C ALA A 14 -1.192 -2.786 -10.290 1.00 0.00 C ATOM 197 O ALA A 14 -0.898 -3.142 -9.146 1.00 0.00 O ATOM 198 CB ALA A 14 -0.534 -1.968 -12.650 1.00 0.00 C ATOM 0 H ALA A 14 0.949 -3.882 -11.452 1.00 0.00 H new ATOM 0 HA ALA A 14 0.010 -1.116 -10.785 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.442 -1.369 -12.717 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.268 -1.473 -13.197 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.715 -2.951 -13.084 1.00 0.00 H new ATOM 204 N SER A 15 -2.405 -2.979 -10.812 1.00 0.00 N ATOM 205 CA SER A 15 -3.549 -3.628 -10.186 1.00 0.00 C ATOM 206 C SER A 15 -4.162 -2.722 -9.116 1.00 0.00 C ATOM 207 O SER A 15 -5.268 -2.219 -9.291 1.00 0.00 O ATOM 208 CB SER A 15 -3.219 -5.042 -9.686 1.00 0.00 C ATOM 209 OG SER A 15 -2.563 -5.780 -10.699 1.00 0.00 O ATOM 0 H SER A 15 -2.625 -2.660 -11.755 1.00 0.00 H new ATOM 0 HA SER A 15 -4.315 -3.777 -10.947 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.585 -4.984 -8.801 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.135 -5.553 -9.389 1.00 0.00 H new ATOM 0 HG SER A 15 -2.357 -6.679 -10.367 1.00 0.00 H new ATOM 215 N CYS A 16 -3.439 -2.493 -8.015 1.00 0.00 N ATOM 216 CA CYS A 16 -3.866 -1.568 -6.963 1.00 0.00 C ATOM 217 C CYS A 16 -4.042 -0.152 -7.534 1.00 0.00 C ATOM 218 O CYS A 16 -4.871 0.621 -7.055 1.00 0.00 O ATOM 219 CB CYS A 16 -2.910 -1.608 -5.786 1.00 0.00 C ATOM 220 SG CYS A 16 -1.162 -1.400 -6.191 1.00 0.00 S ATOM 0 H CYS A 16 -2.543 -2.943 -7.829 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.838 -1.885 -6.585 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.197 -0.827 -5.082 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.034 -2.561 -5.272 1.00 0.00 H new ATOM 225 N VAL A 17 -3.287 0.174 -8.588 1.00 0.00 N ATOM 226 CA VAL A 17 -3.369 1.440 -9.296 1.00 0.00 C ATOM 227 C VAL A 17 -4.764 1.678 -9.877 1.00 0.00 C ATOM 228 O VAL A 17 -5.479 2.581 -9.443 1.00 0.00 O ATOM 229 CB VAL A 17 -2.260 1.530 -10.349 1.00 0.00 C ATOM 230 CG1 VAL A 17 -2.353 2.821 -11.175 1.00 0.00 C ATOM 231 CG2 VAL A 17 -0.897 1.457 -9.659 1.00 0.00 C ATOM 0 H VAL A 17 -2.586 -0.457 -8.977 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.207 2.248 -8.583 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.382 0.692 -11.035 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.547 2.842 -11.909 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.313 2.855 -11.689 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.264 3.683 -10.514 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.107 1.521 -10.407 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.800 2.285 -8.957 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.812 0.513 -9.121 1.00 0.00 H new ATOM 241 N GLU A 18 -5.170 0.871 -10.859 1.00 0.00 N ATOM 242 CA GLU A 18 -6.359 1.085 -11.672 1.00 0.00 C ATOM 243 C GLU A 18 -7.671 0.724 -10.960 1.00 0.00 C ATOM 244 O GLU A 18 -8.603 0.215 -11.581 1.00 0.00 O ATOM 245 CB GLU A 18 -6.180 0.374 -13.022 1.00 0.00 C ATOM 246 CG GLU A 18 -5.951 -1.138 -12.888 1.00 0.00 C ATOM 247 CD GLU A 18 -4.483 -1.549 -12.912 1.00 0.00 C ATOM 248 OE1 GLU A 18 -3.734 -1.061 -12.039 1.00 0.00 O ATOM 249 OE2 GLU A 18 -4.116 -2.368 -13.777 1.00 0.00 O ATOM 0 H GLU A 18 -4.661 0.025 -11.115 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.459 2.155 -11.853 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.064 0.547 -13.636 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.335 0.817 -13.548 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.398 -1.481 -11.955 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.473 -1.647 -13.698 1.00 0.00 H new ATOM 256 N VAL A 19 -7.764 1.030 -9.665 1.00 0.00 N ATOM 257 CA VAL A 19 -8.959 0.828 -8.862 1.00 0.00 C ATOM 258 C VAL A 19 -9.185 1.938 -7.823 1.00 0.00 C ATOM 259 O VAL A 19 -10.340 2.240 -7.525 1.00 0.00 O ATOM 260 CB VAL A 19 -8.956 -0.591 -8.255 1.00 0.00 C ATOM 261 CG1 VAL A 19 -7.875 -0.803 -7.187 1.00 0.00 C ATOM 262 CG2 VAL A 19 -10.332 -0.933 -7.680 1.00 0.00 C ATOM 0 H VAL A 19 -6.990 1.434 -9.138 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.823 0.902 -9.522 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.718 -1.266 -9.077 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.934 -1.823 -6.807 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.892 -0.636 -7.627 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.030 -0.101 -6.368 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.310 -1.937 -7.257 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.589 -0.216 -6.900 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -11.079 -0.890 -8.473 1.00 0.00 H new ATOM 272 N CYS A 20 -8.135 2.539 -7.242 1.00 0.00 N ATOM 273 CA CYS A 20 -8.328 3.426 -6.099 1.00 0.00 C ATOM 274 C CYS A 20 -9.193 4.653 -6.450 1.00 0.00 C ATOM 275 O CYS A 20 -8.841 5.423 -7.345 1.00 0.00 O ATOM 276 CB CYS A 20 -7.013 3.836 -5.494 1.00 0.00 C ATOM 277 SG CYS A 20 -7.087 4.851 -3.991 1.00 0.00 S ATOM 0 H CYS A 20 -7.166 2.427 -7.541 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.877 2.858 -5.348 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.447 2.933 -5.267 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.448 4.385 -6.248 1.00 0.00 H new ATOM 282 N PRO A 21 -10.316 4.863 -5.740 1.00 0.00 N ATOM 283 CA PRO A 21 -11.256 5.936 -6.012 1.00 0.00 C ATOM 284 C PRO A 21 -10.626 7.324 -5.884 1.00 0.00 C ATOM 285 O PRO A 21 -11.071 8.253 -6.554 1.00 0.00 O ATOM 286 CB PRO A 21 -12.420 5.761 -5.026 1.00 0.00 C ATOM 287 CG PRO A 21 -11.995 4.677 -4.034 1.00 0.00 C ATOM 288 CD PRO A 21 -10.737 4.046 -4.623 1.00 0.00 C ATOM 0 HA PRO A 21 -11.597 5.874 -7.046 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -12.634 6.697 -4.509 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.331 5.471 -5.550 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.795 5.103 -3.051 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.782 3.934 -3.906 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -9.949 3.991 -3.872 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.938 3.026 -4.950 1.00 0.00 H new ATOM 296 N VAL A 22 -9.635 7.478 -4.999 1.00 0.00 N ATOM 297 CA VAL A 22 -9.033 8.770 -4.686 1.00 0.00 C ATOM 298 C VAL A 22 -7.569 8.851 -5.132 1.00 0.00 C ATOM 299 O VAL A 22 -6.859 9.750 -4.687 1.00 0.00 O ATOM 300 CB VAL A 22 -9.206 9.070 -3.185 1.00 0.00 C ATOM 301 CG1 VAL A 22 -10.682 9.311 -2.847 1.00 0.00 C ATOM 302 CG2 VAL A 22 -8.651 7.941 -2.308 1.00 0.00 C ATOM 0 H VAL A 22 -9.228 6.701 -4.478 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.554 9.541 -5.253 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.635 9.974 -2.972 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.782 9.521 -1.782 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.053 10.160 -3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.262 8.423 -3.098 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.793 8.193 -1.257 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.177 7.013 -2.533 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.587 7.813 -2.510 1.00 0.00 H new ATOM 312 N ASP A 23 -7.129 7.941 -6.015 1.00 0.00 N ATOM 313 CA ASP A 23 -5.812 7.966 -6.653 1.00 0.00 C ATOM 314 C ASP A 23 -4.686 8.287 -5.659 1.00 0.00 C ATOM 315 O ASP A 23 -3.940 9.251 -5.820 1.00 0.00 O ATOM 316 CB ASP A 23 -5.844 8.940 -7.841 1.00 0.00 C ATOM 317 CG ASP A 23 -4.567 8.899 -8.671 1.00 0.00 C ATOM 318 OD1 ASP A 23 -3.906 7.839 -8.660 1.00 0.00 O ATOM 319 OD2 ASP A 23 -4.296 9.921 -9.339 1.00 0.00 O ATOM 0 H ASP A 23 -7.698 7.148 -6.310 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.585 6.968 -7.028 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.695 8.700 -8.479 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.999 9.953 -7.470 1.00 0.00 H new ATOM 324 N CYS A 24 -4.587 7.482 -4.596 1.00 0.00 N ATOM 325 CA CYS A 24 -3.620 7.682 -3.518 1.00 0.00 C ATOM 326 C CYS A 24 -2.623 6.529 -3.459 1.00 0.00 C ATOM 327 O CYS A 24 -2.151 6.187 -2.377 1.00 0.00 O ATOM 328 CB CYS A 24 -4.338 7.904 -2.186 1.00 0.00 C ATOM 329 SG CYS A 24 -5.083 6.391 -1.536 1.00 0.00 S ATOM 0 H CYS A 24 -5.183 6.666 -4.461 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.044 8.584 -3.726 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.630 8.298 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.113 8.659 -2.317 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.819 5.840 -2.455 1.00 0.00 H new ATOM 335 N ILE A 25 -2.309 5.951 -4.624 1.00 0.00 N ATOM 336 CA ILE A 25 -1.382 4.846 -4.848 1.00 0.00 C ATOM 337 C ILE A 25 -0.194 5.386 -5.660 1.00 0.00 C ATOM 338 O ILE A 25 -0.363 5.837 -6.789 1.00 0.00 O ATOM 339 CB ILE A 25 -2.093 3.643 -5.530 1.00 0.00 C ATOM 340 CG1 ILE A 25 -3.386 3.976 -6.299 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.473 2.569 -4.496 1.00 0.00 C ATOM 342 CD1 ILE A 25 -3.158 4.826 -7.553 1.00 0.00 C ATOM 0 H ILE A 25 -2.730 6.270 -5.497 1.00 0.00 H new ATOM 0 HA ILE A 25 -1.010 4.456 -3.901 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.351 3.299 -6.251 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.877 3.046 -6.586 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.068 4.504 -5.633 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.969 1.739 -4.999 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.573 2.207 -4.000 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.147 2.999 -3.756 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.114 5.019 -8.040 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.696 5.772 -7.272 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.502 4.292 -8.240 1.00 0.00 H new ATOM 354 N HIS A 26 1.005 5.393 -5.070 1.00 0.00 N ATOM 355 CA HIS A 26 2.208 6.044 -5.573 1.00 0.00 C ATOM 356 C HIS A 26 3.366 5.050 -5.582 1.00 0.00 C ATOM 357 O HIS A 26 3.201 3.964 -5.055 1.00 0.00 O ATOM 358 CB HIS A 26 2.512 7.167 -4.587 1.00 0.00 C ATOM 359 CG HIS A 26 1.362 8.135 -4.470 1.00 0.00 C ATOM 360 ND1 HIS A 26 0.854 8.901 -5.496 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.485 8.222 -3.420 1.00 0.00 C ATOM 362 CE1 HIS A 26 -0.282 9.470 -5.056 1.00 0.00 C ATOM 363 NE2 HIS A 26 -0.540 9.093 -3.792 1.00 0.00 N ATOM 0 H HIS A 26 1.166 4.918 -4.182 1.00 0.00 H new ATOM 0 HA HIS A 26 2.071 6.416 -6.588 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.730 6.742 -3.607 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.406 7.701 -4.909 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.265 9.016 -6.422 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.572 7.708 -2.474 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.901 10.137 -5.637 1.00 0.00 H new ATOM 371 N GLU A 27 4.532 5.407 -6.124 1.00 0.00 N ATOM 372 CA GLU A 27 5.750 4.596 -6.105 1.00 0.00 C ATOM 373 C GLU A 27 6.929 5.266 -5.404 1.00 0.00 C ATOM 374 O GLU A 27 6.952 6.480 -5.212 1.00 0.00 O ATOM 375 CB GLU A 27 6.212 4.373 -7.545 1.00 0.00 C ATOM 376 CG GLU A 27 5.321 3.377 -8.261 1.00 0.00 C ATOM 377 CD GLU A 27 5.703 3.295 -9.733 1.00 0.00 C ATOM 378 OE1 GLU A 27 6.883 3.586 -10.017 1.00 0.00 O ATOM 379 OE2 GLU A 27 4.842 2.950 -10.568 1.00 0.00 O ATOM 0 H GLU A 27 4.658 6.298 -6.604 1.00 0.00 H new ATOM 0 HA GLU A 27 5.489 3.683 -5.571 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.206 5.321 -8.082 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.240 4.012 -7.548 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.415 2.395 -7.798 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.277 3.676 -8.164 1.00 0.00 H new ATOM 386 N GLY A 28 7.937 4.438 -5.103 1.00 0.00 N ATOM 387 CA GLY A 28 9.271 4.839 -4.671 1.00 0.00 C ATOM 388 C GLY A 28 10.349 4.145 -5.527 1.00 0.00 C ATOM 389 O GLY A 28 11.524 4.170 -5.167 1.00 0.00 O ATOM 0 H GLY A 28 7.834 3.425 -5.158 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.376 5.921 -4.752 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.412 4.583 -3.621 1.00 0.00 H new ATOM 393 N GLU A 29 9.949 3.545 -6.661 1.00 0.00 N ATOM 394 CA GLU A 29 10.760 2.769 -7.606 1.00 0.00 C ATOM 395 C GLU A 29 11.134 1.373 -7.066 1.00 0.00 C ATOM 396 O GLU A 29 11.967 0.659 -7.624 1.00 0.00 O ATOM 397 CB GLU A 29 11.954 3.606 -8.109 1.00 0.00 C ATOM 398 CG GLU A 29 12.508 3.160 -9.473 1.00 0.00 C ATOM 399 CD GLU A 29 11.439 3.170 -10.552 1.00 0.00 C ATOM 400 OE1 GLU A 29 10.994 4.269 -10.956 1.00 0.00 O ATOM 401 OE2 GLU A 29 10.963 2.076 -10.928 1.00 0.00 O ATOM 0 H GLU A 29 8.975 3.596 -6.961 1.00 0.00 H new ATOM 0 HA GLU A 29 10.151 2.550 -8.483 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.648 4.650 -8.178 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.754 3.556 -7.371 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.325 3.820 -9.766 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.925 2.157 -9.385 1.00 0.00 H new ATOM 408 N ASP A 30 10.481 0.970 -5.979 1.00 0.00 N ATOM 409 CA ASP A 30 10.701 -0.218 -5.174 1.00 0.00 C ATOM 410 C ASP A 30 9.406 -1.036 -5.099 1.00 0.00 C ATOM 411 O ASP A 30 9.414 -2.253 -5.309 1.00 0.00 O ATOM 412 CB ASP A 30 11.143 0.239 -3.768 1.00 0.00 C ATOM 413 CG ASP A 30 10.193 1.237 -3.104 1.00 0.00 C ATOM 414 OD1 ASP A 30 9.397 1.866 -3.841 1.00 0.00 O ATOM 415 OD2 ASP A 30 10.245 1.346 -1.860 1.00 0.00 O ATOM 0 H ASP A 30 9.710 1.525 -5.608 1.00 0.00 H new ATOM 0 HA ASP A 30 11.472 -0.850 -5.615 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.237 -0.637 -3.127 1.00 0.00 H new ATOM 0 HB3 ASP A 30 12.133 0.690 -3.839 1.00 0.00 H new ATOM 420 N GLN A 31 8.297 -0.362 -4.792 1.00 0.00 N ATOM 421 CA GLN A 31 6.984 -0.910 -4.561 1.00 0.00 C ATOM 422 C GLN A 31 6.028 0.268 -4.683 1.00 0.00 C ATOM 423 O GLN A 31 6.460 1.415 -4.829 1.00 0.00 O ATOM 424 CB GLN A 31 6.902 -1.526 -3.154 1.00 0.00 C ATOM 425 CG GLN A 31 7.651 -0.708 -2.092 1.00 0.00 C ATOM 426 CD GLN A 31 7.098 -0.965 -0.698 1.00 0.00 C ATOM 427 OE1 GLN A 31 7.667 -1.699 0.104 1.00 0.00 O ATOM 428 NE2 GLN A 31 5.959 -0.351 -0.415 1.00 0.00 N ATOM 0 H GLN A 31 8.307 0.653 -4.694 1.00 0.00 H new ATOM 0 HA GLN A 31 6.743 -1.702 -5.270 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.855 -1.615 -2.864 1.00 0.00 H new ATOM 0 HB3 GLN A 31 7.312 -2.536 -3.182 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.711 -0.961 -2.117 1.00 0.00 H new ATOM 0 HG3 GLN A 31 7.572 0.354 -2.326 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.518 0.251 -1.110 1.00 0.00 H new ATOM 0 HE22 GLN A 31 5.523 -0.480 0.498 1.00 0.00 H new ATOM 437 N TYR A 32 4.732 -0.017 -4.582 1.00 0.00 N ATOM 438 CA TYR A 32 3.728 1.014 -4.465 1.00 0.00 C ATOM 439 C TYR A 32 3.613 1.479 -3.013 1.00 0.00 C ATOM 440 O TYR A 32 4.135 0.845 -2.098 1.00 0.00 O ATOM 441 CB TYR A 32 2.396 0.539 -5.061 1.00 0.00 C ATOM 442 CG TYR A 32 2.200 1.030 -6.479 1.00 0.00 C ATOM 443 CD1 TYR A 32 3.018 0.539 -7.512 1.00 0.00 C ATOM 444 CD2 TYR A 32 1.405 2.169 -6.701 1.00 0.00 C ATOM 445 CE1 TYR A 32 3.025 1.177 -8.763 1.00 0.00 C ATOM 446 CE2 TYR A 32 1.451 2.831 -7.937 1.00 0.00 C ATOM 447 CZ TYR A 32 2.231 2.314 -8.981 1.00 0.00 C ATOM 448 OH TYR A 32 2.289 2.986 -10.163 1.00 0.00 O ATOM 0 H TYR A 32 4.359 -0.966 -4.580 1.00 0.00 H new ATOM 0 HA TYR A 32 4.028 1.886 -5.047 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.361 -0.550 -5.047 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.574 0.893 -4.438 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.640 -0.328 -7.344 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.757 2.535 -5.918 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.643 0.792 -9.560 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.885 3.739 -8.084 1.00 0.00 H new ATOM 0 HH TYR A 32 3.225 3.154 -10.398 1.00 0.00 H new ATOM 458 N TYR A 33 2.931 2.604 -2.815 1.00 0.00 N ATOM 459 CA TYR A 33 2.772 3.310 -1.565 1.00 0.00 C ATOM 460 C TYR A 33 1.379 3.914 -1.565 1.00 0.00 C ATOM 461 O TYR A 33 1.115 4.844 -2.323 1.00 0.00 O ATOM 462 CB TYR A 33 3.826 4.418 -1.494 1.00 0.00 C ATOM 463 CG TYR A 33 5.175 3.906 -1.051 1.00 0.00 C ATOM 464 CD1 TYR A 33 5.357 3.509 0.282 1.00 0.00 C ATOM 465 CD2 TYR A 33 6.194 3.688 -1.988 1.00 0.00 C ATOM 466 CE1 TYR A 33 6.532 2.852 0.677 1.00 0.00 C ATOM 467 CE2 TYR A 33 7.393 3.090 -1.576 1.00 0.00 C ATOM 468 CZ TYR A 33 7.542 2.609 -0.266 1.00 0.00 C ATOM 469 OH TYR A 33 8.725 2.078 0.150 1.00 0.00 O ATOM 0 H TYR A 33 2.445 3.071 -3.581 1.00 0.00 H new ATOM 0 HA TYR A 33 2.896 2.648 -0.708 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.923 4.886 -2.474 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.490 5.191 -0.803 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.586 3.711 1.011 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.057 3.978 -3.019 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.658 2.535 1.702 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.211 2.998 -2.275 1.00 0.00 H new ATOM 0 HH TYR A 33 9.372 2.104 -0.586 1.00 0.00 H new ATOM 479 N ILE A 34 0.487 3.383 -0.731 1.00 0.00 N ATOM 480 CA ILE A 34 -0.803 3.987 -0.492 1.00 0.00 C ATOM 481 C ILE A 34 -0.589 5.145 0.483 1.00 0.00 C ATOM 482 O ILE A 34 0.107 4.936 1.475 1.00 0.00 O ATOM 483 CB ILE A 34 -1.778 2.932 0.072 1.00 0.00 C ATOM 484 CG1 ILE A 34 -2.274 2.002 -1.054 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.973 3.602 0.770 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.958 0.747 -0.515 1.00 0.00 C ATOM 0 H ILE A 34 0.647 2.523 -0.207 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.245 4.366 -1.414 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.240 2.337 0.811 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.971 2.547 -1.691 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.430 1.712 -1.680 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.644 2.836 1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.614 4.220 1.593 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.509 4.226 0.055 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.288 0.126 -1.348 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.255 0.185 0.100 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.820 1.033 0.088 1.00 0.00 H new ATOM 498 N ASP A 35 -1.142 6.346 0.248 1.00 0.00 N ATOM 499 CA ASP A 35 -1.148 7.341 1.323 1.00 0.00 C ATOM 500 C ASP A 35 -2.222 6.871 2.304 1.00 0.00 C ATOM 501 O ASP A 35 -3.405 6.912 1.954 1.00 0.00 O ATOM 502 CB ASP A 35 -1.467 8.783 0.899 1.00 0.00 C ATOM 503 CG ASP A 35 -1.240 9.734 2.077 1.00 0.00 C ATOM 504 OD1 ASP A 35 -1.528 9.341 3.226 1.00 0.00 O ATOM 505 OD2 ASP A 35 -0.732 10.859 1.901 1.00 0.00 O ATOM 0 H ASP A 35 -1.569 6.639 -0.631 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.139 7.395 1.733 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.835 9.073 0.059 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.500 8.851 0.559 1.00 0.00 H new ATOM 510 N PRO A 36 -1.855 6.429 3.514 1.00 0.00 N ATOM 511 CA PRO A 36 -2.838 5.975 4.474 1.00 0.00 C ATOM 512 C PRO A 36 -3.856 7.070 4.798 1.00 0.00 C ATOM 513 O PRO A 36 -5.018 6.772 5.055 1.00 0.00 O ATOM 514 CB PRO A 36 -2.030 5.557 5.703 1.00 0.00 C ATOM 515 CG PRO A 36 -0.730 6.348 5.596 1.00 0.00 C ATOM 516 CD PRO A 36 -0.519 6.442 4.095 1.00 0.00 C ATOM 0 HA PRO A 36 -3.432 5.147 4.088 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.562 5.791 6.625 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.842 4.483 5.707 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.816 7.333 6.055 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.097 5.837 6.090 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.016 7.354 3.830 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.077 5.606 3.729 1.00 0.00 H new ATOM 524 N ASP A 37 -3.441 8.336 4.800 1.00 0.00 N ATOM 525 CA ASP A 37 -4.316 9.416 5.226 1.00 0.00 C ATOM 526 C ASP A 37 -5.272 9.807 4.103 1.00 0.00 C ATOM 527 O ASP A 37 -6.375 10.270 4.384 1.00 0.00 O ATOM 528 CB ASP A 37 -3.502 10.614 5.718 1.00 0.00 C ATOM 529 CG ASP A 37 -2.526 10.229 6.813 1.00 0.00 C ATOM 530 OD1 ASP A 37 -2.911 9.563 7.802 1.00 0.00 O ATOM 531 OD2 ASP A 37 -1.341 10.591 6.669 1.00 0.00 O ATOM 0 H ASP A 37 -2.509 8.633 4.512 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.917 9.065 6.064 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.955 11.048 4.881 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.179 11.383 6.090 1.00 0.00 H new ATOM 536 N VAL A 38 -4.863 9.649 2.835 1.00 0.00 N ATOM 537 CA VAL A 38 -5.769 9.929 1.725 1.00 0.00 C ATOM 538 C VAL A 38 -6.693 8.723 1.503 1.00 0.00 C ATOM 539 O VAL A 38 -7.834 8.911 1.087 1.00 0.00 O ATOM 540 CB VAL A 38 -5.003 10.371 0.464 1.00 0.00 C ATOM 541 CG1 VAL A 38 -5.964 10.755 -0.671 1.00 0.00 C ATOM 542 CG2 VAL A 38 -4.094 11.583 0.740 1.00 0.00 C ATOM 0 H VAL A 38 -3.931 9.336 2.562 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.404 10.779 1.975 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.395 9.516 0.169 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.390 11.062 -1.545 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.585 9.897 -0.928 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.599 11.579 -0.347 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.572 11.862 -0.175 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.700 12.422 1.083 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.366 11.324 1.508 1.00 0.00 H new ATOM 552 N CYS A 39 -6.239 7.494 1.788 1.00 0.00 N ATOM 553 CA CYS A 39 -7.098 6.316 1.701 1.00 0.00 C ATOM 554 C CYS A 39 -8.346 6.468 2.586 1.00 0.00 C ATOM 555 O CYS A 39 -8.242 6.696 3.790 1.00 0.00 O ATOM 556 CB CYS A 39 -6.340 5.069 2.078 1.00 0.00 C ATOM 557 SG CYS A 39 -7.376 3.589 2.073 1.00 0.00 S ATOM 0 H CYS A 39 -5.282 7.295 2.080 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.425 6.225 0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.512 4.929 1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.906 5.199 3.069 1.00 0.00 H new ATOM 562 N ILE A 40 -9.536 6.315 1.992 1.00 0.00 N ATOM 563 CA ILE A 40 -10.821 6.439 2.679 1.00 0.00 C ATOM 564 C ILE A 40 -11.393 5.060 3.050 1.00 0.00 C ATOM 565 O ILE A 40 -12.607 4.873 3.045 1.00 0.00 O ATOM 566 CB ILE A 40 -11.796 7.265 1.811 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.938 6.677 0.396 1.00 0.00 C ATOM 568 CG2 ILE A 40 -11.333 8.727 1.730 1.00 0.00 C ATOM 569 CD1 ILE A 40 -13.196 7.182 -0.323 1.00 0.00 C ATOM 0 H ILE A 40 -9.631 6.097 1.000 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.673 6.970 3.619 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.775 7.224 2.289 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -11.058 6.936 -0.192 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.971 5.589 0.459 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -12.030 9.296 1.115 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.301 9.155 2.732 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -10.339 8.770 1.285 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -13.250 6.738 -1.317 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.080 6.900 0.249 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -13.153 8.267 -0.412 1.00 0.00 H new ATOM 581 N ASP A 41 -10.519 4.093 3.359 1.00 0.00 N ATOM 582 CA ASP A 41 -10.861 2.730 3.777 1.00 0.00 C ATOM 583 C ASP A 41 -11.933 2.071 2.907 1.00 0.00 C ATOM 584 O ASP A 41 -12.806 1.354 3.390 1.00 0.00 O ATOM 585 CB ASP A 41 -11.210 2.686 5.271 1.00 0.00 C ATOM 586 CG ASP A 41 -9.956 2.751 6.109 1.00 0.00 C ATOM 587 OD1 ASP A 41 -9.055 1.894 5.963 1.00 0.00 O ATOM 588 OD2 ASP A 41 -9.776 3.694 6.896 1.00 0.00 O ATOM 0 H ASP A 41 -9.511 4.247 3.322 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.967 2.125 3.623 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.866 3.520 5.522 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.758 1.771 5.496 1.00 0.00 H new ATOM 593 N CYS A 42 -11.821 2.270 1.595 1.00 0.00 N ATOM 594 CA CYS A 42 -12.735 1.668 0.637 1.00 0.00 C ATOM 595 C CYS A 42 -12.470 0.162 0.443 1.00 0.00 C ATOM 596 O CYS A 42 -13.345 -0.580 -0.001 1.00 0.00 O ATOM 597 CB CYS A 42 -12.639 2.422 -0.665 1.00 0.00 C ATOM 598 SG CYS A 42 -11.469 1.746 -1.861 1.00 0.00 S ATOM 0 H CYS A 42 -11.097 2.850 1.172 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.751 1.742 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.627 2.450 -1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -12.358 3.453 -0.449 1.00 0.00 H new ATOM 603 N GLY A 43 -11.250 -0.281 0.769 1.00 0.00 N ATOM 604 CA GLY A 43 -10.737 -1.605 0.459 1.00 0.00 C ATOM 605 C GLY A 43 -10.386 -1.715 -1.030 1.00 0.00 C ATOM 606 O GLY A 43 -9.822 -0.788 -1.618 1.00 0.00 O ATOM 0 H GLY A 43 -10.577 0.297 1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.852 -1.808 1.062 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -11.480 -2.359 0.719 1.00 0.00 H new ATOM 610 N ALA A 44 -10.710 -2.857 -1.637 1.00 0.00 N ATOM 611 CA ALA A 44 -10.565 -3.165 -3.054 1.00 0.00 C ATOM 612 C ALA A 44 -9.108 -3.442 -3.418 1.00 0.00 C ATOM 613 O ALA A 44 -8.789 -4.526 -3.895 1.00 0.00 O ATOM 614 CB ALA A 44 -11.197 -2.093 -3.953 1.00 0.00 C ATOM 0 H ALA A 44 -11.106 -3.639 -1.116 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.123 -4.082 -3.241 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -11.062 -2.369 -4.999 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -12.262 -2.015 -3.733 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.717 -1.132 -3.767 1.00 0.00 H new ATOM 620 N CYS A 45 -8.227 -2.461 -3.214 1.00 0.00 N ATOM 621 CA CYS A 45 -6.807 -2.565 -3.527 1.00 0.00 C ATOM 622 C CYS A 45 -6.183 -3.821 -2.892 1.00 0.00 C ATOM 623 O CYS A 45 -5.404 -4.518 -3.545 1.00 0.00 O ATOM 624 CB CYS A 45 -6.114 -1.272 -3.167 1.00 0.00 C ATOM 625 SG CYS A 45 -6.249 -0.779 -1.432 1.00 0.00 S ATOM 0 H CYS A 45 -8.488 -1.557 -2.820 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.671 -2.703 -4.600 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.058 -1.362 -3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.524 -0.475 -3.787 1.00 0.00 H new ATOM 630 N GLU A 46 -6.551 -4.158 -1.650 1.00 0.00 N ATOM 631 CA GLU A 46 -6.012 -5.325 -0.959 1.00 0.00 C ATOM 632 C GLU A 46 -6.426 -6.629 -1.641 1.00 0.00 C ATOM 633 O GLU A 46 -5.600 -7.514 -1.864 1.00 0.00 O ATOM 634 CB GLU A 46 -6.336 -5.285 0.550 1.00 0.00 C ATOM 635 CG GLU A 46 -7.732 -5.771 0.988 1.00 0.00 C ATOM 636 CD GLU A 46 -8.879 -4.880 0.536 1.00 0.00 C ATOM 637 OE1 GLU A 46 -9.129 -4.839 -0.687 1.00 0.00 O ATOM 638 OE2 GLU A 46 -9.503 -4.258 1.421 1.00 0.00 O ATOM 0 H GLU A 46 -7.229 -3.629 -1.101 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.925 -5.290 -1.033 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.591 -5.887 1.071 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.213 -4.258 0.894 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.893 -6.776 0.597 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.753 -5.845 2.075 1.00 0.00 H new ATOM 645 N ALA A 47 -7.710 -6.739 -1.981 1.00 0.00 N ATOM 646 CA ALA A 47 -8.248 -7.872 -2.713 1.00 0.00 C ATOM 647 C ALA A 47 -7.661 -7.919 -4.123 1.00 0.00 C ATOM 648 O ALA A 47 -7.478 -8.995 -4.688 1.00 0.00 O ATOM 649 CB ALA A 47 -9.776 -7.778 -2.749 1.00 0.00 C ATOM 0 H ALA A 47 -8.409 -6.033 -1.751 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.970 -8.797 -2.208 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -10.180 -8.628 -3.298 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -10.165 -7.786 -1.731 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -10.072 -6.853 -3.243 1.00 0.00 H new ATOM 655 N VAL A 48 -7.388 -6.749 -4.706 1.00 0.00 N ATOM 656 CA VAL A 48 -6.893 -6.633 -6.065 1.00 0.00 C ATOM 657 C VAL A 48 -5.420 -7.041 -6.153 1.00 0.00 C ATOM 658 O VAL A 48 -5.048 -7.670 -7.141 1.00 0.00 O ATOM 659 CB VAL A 48 -7.197 -5.223 -6.596 1.00 0.00 C ATOM 660 CG1 VAL A 48 -6.337 -4.834 -7.795 1.00 0.00 C ATOM 661 CG2 VAL A 48 -8.672 -5.131 -7.010 1.00 0.00 C ATOM 0 H VAL A 48 -7.508 -5.851 -4.237 1.00 0.00 H new ATOM 0 HA VAL A 48 -7.412 -7.333 -6.720 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.968 -4.533 -5.783 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.601 -3.828 -8.121 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.285 -4.859 -7.511 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.510 -5.537 -8.610 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.883 -4.130 -7.386 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -8.877 -5.862 -7.792 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -9.306 -5.335 -6.147 1.00 0.00 H new ATOM 671 N CYS A 49 -4.575 -6.721 -5.162 1.00 0.00 N ATOM 672 CA CYS A 49 -3.212 -7.250 -5.160 1.00 0.00 C ATOM 673 C CYS A 49 -3.295 -8.785 -5.093 1.00 0.00 C ATOM 674 O CYS A 49 -3.769 -9.313 -4.085 1.00 0.00 O ATOM 675 CB CYS A 49 -2.386 -6.711 -4.011 1.00 0.00 C ATOM 676 SG CYS A 49 -0.621 -7.039 -4.101 1.00 0.00 S ATOM 0 H CYS A 49 -4.806 -6.116 -4.374 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.710 -6.931 -6.073 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.534 -5.633 -3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.769 -7.134 -3.082 1.00 0.00 H new ATOM 681 N PRO A 50 -2.835 -9.534 -6.114 1.00 0.00 N ATOM 682 CA PRO A 50 -2.962 -10.989 -6.128 1.00 0.00 C ATOM 683 C PRO A 50 -2.277 -11.656 -4.930 1.00 0.00 C ATOM 684 O PRO A 50 -2.556 -12.812 -4.621 1.00 0.00 O ATOM 685 CB PRO A 50 -2.347 -11.478 -7.444 1.00 0.00 C ATOM 686 CG PRO A 50 -1.883 -10.233 -8.204 1.00 0.00 C ATOM 687 CD PRO A 50 -2.146 -9.035 -7.292 1.00 0.00 C ATOM 0 HA PRO A 50 -4.015 -11.261 -6.052 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.510 -12.149 -7.254 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.078 -12.038 -8.028 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.824 -10.304 -8.453 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -2.425 -10.130 -9.144 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.210 -8.551 -7.014 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.752 -8.287 -7.804 1.00 0.00 H new ATOM 695 N VAL A 51 -1.350 -10.940 -4.293 1.00 0.00 N ATOM 696 CA VAL A 51 -0.545 -11.410 -3.180 1.00 0.00 C ATOM 697 C VAL A 51 -1.172 -10.972 -1.849 1.00 0.00 C ATOM 698 O VAL A 51 -0.819 -11.506 -0.800 1.00 0.00 O ATOM 699 CB VAL A 51 0.912 -10.909 -3.358 1.00 0.00 C ATOM 700 CG1 VAL A 51 1.215 -10.433 -4.789 1.00 0.00 C ATOM 701 CG2 VAL A 51 1.268 -9.745 -2.431 1.00 0.00 C ATOM 0 H VAL A 51 -1.136 -9.978 -4.554 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.518 -12.500 -3.163 1.00 0.00 H new ATOM 0 HB VAL A 51 1.510 -11.786 -3.112 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.250 -10.095 -4.849 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.061 -11.256 -5.487 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.549 -9.610 -5.047 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.300 -9.443 -2.606 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.605 -8.904 -2.632 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.153 -10.058 -1.393 1.00 0.00 H new ATOM 711 N SER A 52 -2.051 -9.961 -1.880 1.00 0.00 N ATOM 712 CA SER A 52 -2.574 -9.292 -0.700 1.00 0.00 C ATOM 713 C SER A 52 -1.439 -8.829 0.222 1.00 0.00 C ATOM 714 O SER A 52 -1.383 -9.193 1.394 1.00 0.00 O ATOM 715 CB SER A 52 -3.606 -10.190 -0.014 1.00 0.00 C ATOM 716 OG SER A 52 -4.578 -10.595 -0.964 1.00 0.00 O ATOM 0 H SER A 52 -2.422 -9.583 -2.752 1.00 0.00 H new ATOM 0 HA SER A 52 -3.095 -8.380 -0.991 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.116 -11.063 0.417 1.00 0.00 H new ATOM 0 HB3 SER A 52 -4.083 -9.654 0.807 1.00 0.00 H new ATOM 0 HG SER A 52 -5.240 -11.172 -0.529 1.00 0.00 H new ATOM 722 N ALA A 53 -0.542 -7.992 -0.315 1.00 0.00 N ATOM 723 CA ALA A 53 0.540 -7.355 0.439 1.00 0.00 C ATOM 724 C ALA A 53 0.032 -6.167 1.258 1.00 0.00 C ATOM 725 O ALA A 53 0.764 -5.614 2.083 1.00 0.00 O ATOM 726 CB ALA A 53 1.605 -6.842 -0.533 1.00 0.00 C ATOM 0 H ALA A 53 -0.550 -7.736 -1.302 1.00 0.00 H new ATOM 0 HA ALA A 53 0.954 -8.102 1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.411 -6.368 0.027 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.005 -7.677 -1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.158 -6.115 -1.212 1.00 0.00 H new ATOM 732 N ILE A 54 -1.191 -5.729 0.960 1.00 0.00 N ATOM 733 CA ILE A 54 -1.779 -4.529 1.506 1.00 0.00 C ATOM 734 C ILE A 54 -2.538 -4.911 2.772 1.00 0.00 C ATOM 735 O ILE A 54 -3.330 -5.852 2.755 1.00 0.00 O ATOM 736 CB ILE A 54 -2.702 -3.881 0.463 1.00 0.00 C ATOM 737 CG1 ILE A 54 -2.048 -3.905 -0.933 1.00 0.00 C ATOM 738 CG2 ILE A 54 -3.072 -2.468 0.926 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.733 -2.994 -1.952 1.00 0.00 C ATOM 0 H ILE A 54 -1.808 -6.220 0.313 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.012 -3.797 1.758 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.626 -4.453 0.374 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.003 -3.609 -0.839 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.057 -4.928 -1.310 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.727 -2.004 0.189 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.586 -2.523 1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.166 -1.871 1.033 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.216 -3.065 -2.909 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.771 -3.303 -2.076 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.701 -1.964 -1.598 1.00 0.00 H new ATOM 751 N TYR A 55 -2.290 -4.194 3.865 1.00 0.00 N ATOM 752 CA TYR A 55 -2.915 -4.421 5.152 1.00 0.00 C ATOM 753 C TYR A 55 -3.295 -3.068 5.731 1.00 0.00 C ATOM 754 O TYR A 55 -3.023 -2.039 5.121 1.00 0.00 O ATOM 755 CB TYR A 55 -1.885 -5.113 6.042 1.00 0.00 C ATOM 756 CG TYR A 55 -1.570 -6.534 5.624 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.563 -7.526 5.724 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.348 -6.826 4.988 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.346 -8.796 5.164 1.00 0.00 C ATOM 760 CE2 TYR A 55 -0.139 -8.092 4.417 1.00 0.00 C ATOM 761 CZ TYR A 55 -1.145 -9.069 4.489 1.00 0.00 C ATOM 762 OH TYR A 55 -0.994 -10.256 3.843 1.00 0.00 O ATOM 0 H TYR A 55 -1.628 -3.418 3.873 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.808 -5.041 5.073 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.964 -4.530 6.036 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.252 -5.119 7.068 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.492 -7.311 6.231 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.428 -6.077 4.939 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.102 -9.562 5.252 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.795 -8.314 3.923 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.084 -10.117 2.877 1.00 0.00 H new ATOM 772 N HIS A 56 -3.899 -3.052 6.917 1.00 0.00 N ATOM 773 CA HIS A 56 -4.098 -1.814 7.648 1.00 0.00 C ATOM 774 C HIS A 56 -2.786 -1.452 8.337 1.00 0.00 C ATOM 775 O HIS A 56 -2.092 -2.355 8.809 1.00 0.00 O ATOM 776 CB HIS A 56 -5.200 -2.018 8.689 1.00 0.00 C ATOM 777 CG HIS A 56 -5.867 -0.744 9.118 1.00 0.00 C ATOM 778 ND1 HIS A 56 -5.781 -0.152 10.358 1.00 0.00 N ATOM 779 CD2 HIS A 56 -6.680 0.031 8.339 1.00 0.00 C ATOM 780 CE1 HIS A 56 -6.508 0.975 10.317 1.00 0.00 C ATOM 781 NE2 HIS A 56 -7.065 1.136 9.105 1.00 0.00 N ATOM 0 H HIS A 56 -4.257 -3.883 7.387 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.395 -1.011 6.974 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -5.953 -2.692 8.281 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.774 -2.508 9.565 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -5.260 -0.505 11.161 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -6.972 -0.173 7.319 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.629 1.659 11.144 1.00 0.00 H new ATOM 789 N GLU A 57 -2.460 -0.161 8.457 1.00 0.00 N ATOM 790 CA GLU A 57 -1.278 0.255 9.192 1.00 0.00 C ATOM 791 C GLU A 57 -1.169 -0.407 10.560 1.00 0.00 C ATOM 792 O GLU A 57 -0.098 -0.861 10.958 1.00 0.00 O ATOM 793 CB GLU A 57 -1.275 1.787 9.352 1.00 0.00 C ATOM 794 CG GLU A 57 -1.098 2.652 8.108 1.00 0.00 C ATOM 795 CD GLU A 57 -1.010 4.142 8.456 1.00 0.00 C ATOM 796 OE1 GLU A 57 -2.056 4.714 8.831 1.00 0.00 O ATOM 797 OE2 GLU A 57 0.079 4.747 8.333 1.00 0.00 O ATOM 0 H GLU A 57 -3.000 0.605 8.054 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.412 -0.065 8.612 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.216 2.072 9.822 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.479 2.045 10.050 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.194 2.348 7.580 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.934 2.487 7.429 1.00 0.00 H new ATOM 804 N ASP A 58 -2.294 -0.489 11.262 1.00 0.00 N ATOM 805 CA ASP A 58 -2.336 -1.137 12.559 1.00 0.00 C ATOM 806 C ASP A 58 -1.923 -2.606 12.486 1.00 0.00 C ATOM 807 O ASP A 58 -1.187 -3.107 13.341 1.00 0.00 O ATOM 808 CB ASP A 58 -3.742 -1.006 13.141 1.00 0.00 C ATOM 809 CG ASP A 58 -3.813 -1.656 14.512 1.00 0.00 C ATOM 810 OD1 ASP A 58 -3.131 -1.133 15.419 1.00 0.00 O ATOM 811 OD2 ASP A 58 -4.542 -2.665 14.612 1.00 0.00 O ATOM 0 H ASP A 58 -3.189 -0.112 10.950 1.00 0.00 H new ATOM 0 HA ASP A 58 -1.616 -0.640 13.209 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -4.014 0.047 13.217 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -4.464 -1.474 12.472 1.00 0.00 H new ATOM 816 N PHE A 59 -2.370 -3.276 11.424 1.00 0.00 N ATOM 817 CA PHE A 59 -2.295 -4.718 11.298 1.00 0.00 C ATOM 818 C PHE A 59 -0.890 -5.174 10.944 1.00 0.00 C ATOM 819 O PHE A 59 -0.483 -6.275 11.307 1.00 0.00 O ATOM 820 CB PHE A 59 -3.272 -5.170 10.213 1.00 0.00 C ATOM 821 CG PHE A 59 -4.763 -5.018 10.472 1.00 0.00 C ATOM 822 CD1 PHE A 59 -5.263 -4.456 11.666 1.00 0.00 C ATOM 823 CD2 PHE A 59 -5.665 -5.429 9.472 1.00 0.00 C ATOM 824 CE1 PHE A 59 -6.643 -4.250 11.826 1.00 0.00 C ATOM 825 CE2 PHE A 59 -7.047 -5.228 9.636 1.00 0.00 C ATOM 826 CZ PHE A 59 -7.535 -4.624 10.808 1.00 0.00 C ATOM 0 H PHE A 59 -2.799 -2.819 10.619 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.557 -5.165 12.257 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.035 -4.619 9.303 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -3.076 -6.223 10.008 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.582 -4.184 12.459 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -5.294 -5.901 8.574 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -7.019 -3.803 12.734 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -7.733 -5.538 8.862 1.00 0.00 H new ATOM 0 HZ PHE A 59 -8.594 -4.448 10.925 1.00 0.00 H new ATOM 836 N VAL A 60 -0.163 -4.355 10.186 1.00 0.00 N ATOM 837 CA VAL A 60 1.181 -4.706 9.764 1.00 0.00 C ATOM 838 C VAL A 60 2.067 -4.977 10.993 1.00 0.00 C ATOM 839 O VAL A 60 2.086 -4.138 11.895 1.00 0.00 O ATOM 840 CB VAL A 60 1.718 -3.587 8.862 1.00 0.00 C ATOM 841 CG1 VAL A 60 3.219 -3.772 8.617 1.00 0.00 C ATOM 842 CG2 VAL A 60 0.963 -3.665 7.531 1.00 0.00 C ATOM 0 H VAL A 60 -0.486 -3.446 9.855 1.00 0.00 H new ATOM 0 HA VAL A 60 1.181 -5.628 9.183 1.00 0.00 H new ATOM 0 HB VAL A 60 1.571 -2.617 9.337 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.584 -2.970 7.975 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.749 -3.745 9.569 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.393 -4.733 8.132 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.321 -2.881 6.863 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.134 -4.639 7.072 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.104 -3.531 7.709 1.00 0.00 H new ATOM 852 N PRO A 61 2.783 -6.115 11.060 1.00 0.00 N ATOM 853 CA PRO A 61 3.697 -6.419 12.155 1.00 0.00 C ATOM 854 C PRO A 61 4.710 -5.297 12.398 1.00 0.00 C ATOM 855 O PRO A 61 5.177 -4.666 11.454 1.00 0.00 O ATOM 856 CB PRO A 61 4.413 -7.711 11.751 1.00 0.00 C ATOM 857 CG PRO A 61 3.410 -8.401 10.831 1.00 0.00 C ATOM 858 CD PRO A 61 2.727 -7.232 10.127 1.00 0.00 C ATOM 0 HA PRO A 61 3.148 -6.526 13.090 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.353 -7.506 11.238 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.651 -8.326 12.619 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.904 -9.066 10.122 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.698 -9.006 11.392 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.235 -6.987 9.194 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.696 -7.478 9.873 1.00 0.00 H new ATOM 866 N GLU A 62 5.054 -5.052 13.660 1.00 0.00 N ATOM 867 CA GLU A 62 5.989 -4.082 14.163 1.00 0.00 C ATOM 868 C GLU A 62 7.290 -4.037 13.351 1.00 0.00 C ATOM 869 O GLU A 62 7.751 -2.957 12.989 1.00 0.00 O ATOM 870 CB GLU A 62 6.205 -4.514 15.616 1.00 0.00 C ATOM 871 CG GLU A 62 5.129 -3.972 16.576 1.00 0.00 C ATOM 872 CD GLU A 62 3.708 -4.335 16.165 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.505 -5.505 15.777 1.00 0.00 O ATOM 874 OE2 GLU A 62 2.856 -3.419 16.157 1.00 0.00 O ATOM 0 H GLU A 62 4.636 -5.588 14.421 1.00 0.00 H new ATOM 0 HA GLU A 62 5.616 -3.061 14.086 1.00 0.00 H new ATOM 0 HB2 GLU A 62 6.213 -5.603 15.667 1.00 0.00 H new ATOM 0 HB3 GLU A 62 7.185 -4.172 15.948 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.319 -4.359 17.577 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.217 -2.887 16.632 1.00 0.00 H new ATOM 881 N GLU A 63 7.859 -5.194 13.018 1.00 0.00 N ATOM 882 CA GLU A 63 9.002 -5.314 12.122 1.00 0.00 C ATOM 883 C GLU A 63 8.797 -4.468 10.860 1.00 0.00 C ATOM 884 O GLU A 63 9.678 -3.720 10.433 1.00 0.00 O ATOM 885 CB GLU A 63 9.204 -6.787 11.735 1.00 0.00 C ATOM 886 CG GLU A 63 9.445 -7.729 12.928 1.00 0.00 C ATOM 887 CD GLU A 63 8.180 -8.375 13.493 1.00 0.00 C ATOM 888 OE1 GLU A 63 7.125 -7.703 13.473 1.00 0.00 O ATOM 889 OE2 GLU A 63 8.295 -9.536 13.938 1.00 0.00 O ATOM 0 H GLU A 63 7.529 -6.092 13.372 1.00 0.00 H new ATOM 0 HA GLU A 63 9.888 -4.948 12.641 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.326 -7.130 11.188 1.00 0.00 H new ATOM 0 HB3 GLU A 63 10.052 -6.858 11.054 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.133 -8.516 12.619 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.938 -7.169 13.723 1.00 0.00 H new ATOM 896 N TRP A 64 7.612 -4.603 10.264 1.00 0.00 N ATOM 897 CA TRP A 64 7.218 -3.964 9.023 1.00 0.00 C ATOM 898 C TRP A 64 6.497 -2.632 9.258 1.00 0.00 C ATOM 899 O TRP A 64 6.282 -1.896 8.297 1.00 0.00 O ATOM 900 CB TRP A 64 6.368 -4.951 8.214 1.00 0.00 C ATOM 901 CG TRP A 64 7.075 -6.095 7.542 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.416 -6.276 7.429 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.468 -7.192 6.793 1.00 0.00 C ATOM 904 NE1 TRP A 64 8.669 -7.384 6.646 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.507 -7.994 6.241 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.141 -7.572 6.491 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.252 -9.101 5.423 1.00 0.00 C ATOM 908 CZ3 TRP A 64 4.873 -8.662 5.639 1.00 0.00 C ATOM 909 CH2 TRP A 64 5.931 -9.402 5.079 1.00 0.00 C ATOM 0 H TRP A 64 6.874 -5.188 10.656 1.00 0.00 H new ATOM 0 HA TRP A 64 8.111 -3.709 8.452 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.613 -5.368 8.881 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.838 -4.387 7.446 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.169 -5.649 7.882 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.603 -7.710 6.399 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.319 -7.018 6.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.065 -9.714 5.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 3.851 -8.931 5.415 1.00 0.00 H new ATOM 0 HH2 TRP A 64 5.722 -10.202 4.384 1.00 0.00 H new ATOM 920 N LYS A 65 6.185 -2.242 10.504 1.00 0.00 N ATOM 921 CA LYS A 65 5.699 -0.914 10.809 1.00 0.00 C ATOM 922 C LYS A 65 6.729 0.156 10.396 1.00 0.00 C ATOM 923 O LYS A 65 6.394 1.329 10.228 1.00 0.00 O ATOM 924 CB LYS A 65 5.263 -0.874 12.277 1.00 0.00 C ATOM 925 CG LYS A 65 3.846 -1.445 12.481 1.00 0.00 C ATOM 926 CD LYS A 65 3.253 -1.038 13.843 1.00 0.00 C ATOM 927 CE LYS A 65 1.741 -1.314 13.962 1.00 0.00 C ATOM 928 NZ LYS A 65 1.409 -2.749 14.072 1.00 0.00 N ATOM 0 H LYS A 65 6.267 -2.849 11.319 1.00 0.00 H new ATOM 0 HA LYS A 65 4.815 -0.671 10.220 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.972 -1.442 12.880 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.293 0.155 12.635 1.00 0.00 H new ATOM 0 HG2 LYS A 65 3.194 -1.093 11.682 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.879 -2.532 12.410 1.00 0.00 H new ATOM 0 HD2 LYS A 65 3.776 -1.576 14.634 1.00 0.00 H new ATOM 0 HD3 LYS A 65 3.434 0.024 14.007 1.00 0.00 H new ATOM 0 HE2 LYS A 65 1.352 -0.792 14.836 1.00 0.00 H new ATOM 0 HE3 LYS A 65 1.235 -0.898 13.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.393 -2.885 13.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.958 -3.287 13.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.641 -3.087 15.028 1.00 0.00 H new ATOM 942 N SER A 66 7.979 -0.245 10.153 1.00 0.00 N ATOM 943 CA SER A 66 8.977 0.589 9.511 1.00 0.00 C ATOM 944 C SER A 66 8.403 1.129 8.187 1.00 0.00 C ATOM 945 O SER A 66 8.454 2.329 7.909 1.00 0.00 O ATOM 946 CB SER A 66 10.209 -0.291 9.267 1.00 0.00 C ATOM 947 OG SER A 66 9.791 -1.546 8.752 1.00 0.00 O ATOM 0 H SER A 66 8.323 -1.172 10.403 1.00 0.00 H new ATOM 0 HA SER A 66 9.253 1.444 10.128 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.886 0.196 8.565 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.761 -0.431 10.197 1.00 0.00 H new ATOM 0 HG SER A 66 9.790 -2.211 9.472 1.00 0.00 H new ATOM 953 N TYR A 67 7.800 0.246 7.383 1.00 0.00 N ATOM 954 CA TYR A 67 7.155 0.650 6.144 1.00 0.00 C ATOM 955 C TYR A 67 5.948 1.535 6.404 1.00 0.00 C ATOM 956 O TYR A 67 5.636 2.357 5.553 1.00 0.00 O ATOM 957 CB TYR A 67 6.694 -0.536 5.299 1.00 0.00 C ATOM 958 CG TYR A 67 7.801 -1.440 4.804 1.00 0.00 C ATOM 959 CD1 TYR A 67 8.618 -1.028 3.736 1.00 0.00 C ATOM 960 CD2 TYR A 67 8.002 -2.702 5.390 1.00 0.00 C ATOM 961 CE1 TYR A 67 9.640 -1.869 3.267 1.00 0.00 C ATOM 962 CE2 TYR A 67 9.030 -3.539 4.926 1.00 0.00 C ATOM 963 CZ TYR A 67 9.845 -3.127 3.857 1.00 0.00 C ATOM 964 OH TYR A 67 10.837 -3.931 3.381 1.00 0.00 O ATOM 0 H TYR A 67 7.749 -0.754 7.575 1.00 0.00 H new ATOM 0 HA TYR A 67 7.918 1.201 5.595 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.995 -1.131 5.887 1.00 0.00 H new ATOM 0 HB3 TYR A 67 6.144 -0.157 4.438 1.00 0.00 H new ATOM 0 HD1 TYR A 67 8.459 -0.064 3.276 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.365 -3.028 6.199 1.00 0.00 H new ATOM 0 HE1 TYR A 67 10.270 -1.548 2.451 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.195 -4.500 5.391 1.00 0.00 H new ATOM 0 HH TYR A 67 11.005 -4.656 4.019 1.00 0.00 H new ATOM 974 N ILE A 68 5.240 1.386 7.525 1.00 0.00 N ATOM 975 CA ILE A 68 4.121 2.251 7.838 1.00 0.00 C ATOM 976 C ILE A 68 4.672 3.656 7.985 1.00 0.00 C ATOM 977 O ILE A 68 4.191 4.577 7.330 1.00 0.00 O ATOM 978 CB ILE A 68 3.401 1.727 9.089 1.00 0.00 C ATOM 979 CG1 ILE A 68 2.432 0.600 8.732 1.00 0.00 C ATOM 980 CG2 ILE A 68 2.647 2.828 9.826 1.00 0.00 C ATOM 981 CD1 ILE A 68 3.009 -0.430 7.762 1.00 0.00 C ATOM 0 H ILE A 68 5.429 0.671 8.227 1.00 0.00 H new ATOM 0 HA ILE A 68 3.367 2.264 7.051 1.00 0.00 H new ATOM 0 HB ILE A 68 4.176 1.344 9.753 1.00 0.00 H new ATOM 0 HG12 ILE A 68 2.128 0.092 9.647 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.533 1.033 8.294 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.155 2.408 10.703 1.00 0.00 H new ATOM 0 HG22 ILE A 68 3.348 3.602 10.139 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.899 3.263 9.163 1.00 0.00 H new ATOM 0 HD11 ILE A 68 2.261 -1.197 7.558 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.287 0.063 6.830 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.891 -0.892 8.205 1.00 0.00 H new ATOM 993 N GLN A 69 5.732 3.809 8.780 1.00 0.00 N ATOM 994 CA GLN A 69 6.380 5.099 8.906 1.00 0.00 C ATOM 995 C GLN A 69 6.773 5.637 7.526 1.00 0.00 C ATOM 996 O GLN A 69 6.571 6.817 7.258 1.00 0.00 O ATOM 997 CB GLN A 69 7.571 5.005 9.864 1.00 0.00 C ATOM 998 CG GLN A 69 8.112 6.389 10.247 1.00 0.00 C ATOM 999 CD GLN A 69 7.093 7.236 11.002 1.00 0.00 C ATOM 1000 OE1 GLN A 69 6.869 7.038 12.190 1.00 0.00 O ATOM 1001 NE2 GLN A 69 6.470 8.193 10.321 1.00 0.00 N ATOM 0 H GLN A 69 6.149 3.063 9.336 1.00 0.00 H new ATOM 0 HA GLN A 69 5.680 5.815 9.337 1.00 0.00 H new ATOM 0 HB2 GLN A 69 7.270 4.471 10.765 1.00 0.00 H new ATOM 0 HB3 GLN A 69 8.365 4.421 9.399 1.00 0.00 H new ATOM 0 HG2 GLN A 69 9.003 6.268 10.862 1.00 0.00 H new ATOM 0 HG3 GLN A 69 8.418 6.917 9.344 1.00 0.00 H new ATOM 0 HE21 GLN A 69 6.678 8.333 9.332 1.00 0.00 H new ATOM 0 HE22 GLN A 69 5.784 8.787 10.787 1.00 0.00 H new ATOM 1010 N LYS A 70 7.299 4.791 6.635 1.00 0.00 N ATOM 1011 CA LYS A 70 7.699 5.230 5.302 1.00 0.00 C ATOM 1012 C LYS A 70 6.507 5.681 4.456 1.00 0.00 C ATOM 1013 O LYS A 70 6.567 6.745 3.832 1.00 0.00 O ATOM 1014 CB LYS A 70 8.489 4.123 4.594 1.00 0.00 C ATOM 1015 CG LYS A 70 9.053 4.501 3.216 1.00 0.00 C ATOM 1016 CD LYS A 70 10.315 5.384 3.186 1.00 0.00 C ATOM 1017 CE LYS A 70 10.188 6.856 3.620 1.00 0.00 C ATOM 1018 NZ LYS A 70 9.063 7.584 2.991 1.00 0.00 N ATOM 0 H LYS A 70 7.456 3.800 6.816 1.00 0.00 H new ATOM 0 HA LYS A 70 8.343 6.101 5.423 1.00 0.00 H new ATOM 0 HB2 LYS A 70 9.316 3.821 5.237 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.841 3.254 4.478 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.274 3.579 2.678 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.269 5.015 2.660 1.00 0.00 H new ATOM 0 HD2 LYS A 70 11.065 4.914 3.822 1.00 0.00 H new ATOM 0 HD3 LYS A 70 10.706 5.370 2.169 1.00 0.00 H new ATOM 0 HE2 LYS A 70 10.069 6.894 4.703 1.00 0.00 H new ATOM 0 HE3 LYS A 70 11.118 7.374 3.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 9.209 8.608 3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 9.017 7.345 1.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 8.172 7.311 3.452 1.00 0.00 H new ATOM 1032 N ASN A 71 5.469 4.847 4.399 1.00 0.00 N ATOM 1033 CA ASN A 71 4.196 5.122 3.728 1.00 0.00 C ATOM 1034 C ASN A 71 3.610 6.436 4.251 1.00 0.00 C ATOM 1035 O ASN A 71 3.106 7.247 3.477 1.00 0.00 O ATOM 1036 CB ASN A 71 3.179 3.990 3.952 1.00 0.00 C ATOM 1037 CG ASN A 71 3.255 2.793 2.994 1.00 0.00 C ATOM 1038 OD1 ASN A 71 2.437 2.653 2.087 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.179 1.865 3.224 1.00 0.00 N ATOM 0 H ASN A 71 5.491 3.925 4.835 1.00 0.00 H new ATOM 0 HA ASN A 71 4.394 5.196 2.659 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.302 3.619 4.970 1.00 0.00 H new ATOM 0 HB3 ASN A 71 2.177 4.415 3.886 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.214 1.026 2.645 1.00 0.00 H new ATOM 0 HD22 ASN A 71 4.852 1.992 3.979 1.00 0.00 H new ATOM 1046 N ARG A 72 3.686 6.645 5.568 1.00 0.00 N ATOM 1047 CA ARG A 72 3.175 7.824 6.246 1.00 0.00 C ATOM 1048 C ARG A 72 3.954 9.024 5.698 1.00 0.00 C ATOM 1049 O ARG A 72 3.406 9.970 5.132 1.00 0.00 O ATOM 1050 CB ARG A 72 3.422 7.652 7.747 1.00 0.00 C ATOM 1051 CG ARG A 72 2.683 8.671 8.616 1.00 0.00 C ATOM 1052 CD ARG A 72 1.825 7.905 9.628 1.00 0.00 C ATOM 1053 NE ARG A 72 0.628 7.322 8.987 1.00 0.00 N ATOM 1054 CZ ARG A 72 -0.540 7.973 8.861 1.00 0.00 C ATOM 1055 NH1 ARG A 72 -0.582 9.292 9.044 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -1.673 7.357 8.541 1.00 0.00 N ATOM 0 H ARG A 72 4.118 5.975 6.204 1.00 0.00 H new ATOM 0 HA ARG A 72 2.107 7.971 6.083 1.00 0.00 H new ATOM 0 HB2 ARG A 72 3.118 6.648 8.043 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.492 7.731 7.941 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.394 9.317 9.132 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.058 9.315 7.998 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.418 7.112 10.084 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.519 8.576 10.430 1.00 0.00 H new ATOM 0 HE ARG A 72 0.692 6.373 8.620 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.270 9.802 9.278 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -1.466 9.792 8.950 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -1.678 6.350 8.380 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.538 7.891 8.456 1.00 0.00 H new ATOM 1070 N ASP A 73 5.273 8.925 5.880 1.00 0.00 N ATOM 1071 CA ASP A 73 6.282 9.930 5.629 1.00 0.00 C ATOM 1072 C ASP A 73 6.278 10.428 4.190 1.00 0.00 C ATOM 1073 O ASP A 73 6.410 11.633 3.973 1.00 0.00 O ATOM 1074 CB ASP A 73 7.624 9.279 5.964 1.00 0.00 C ATOM 1075 CG ASP A 73 8.786 10.116 5.475 1.00 0.00 C ATOM 1076 OD1 ASP A 73 9.119 11.094 6.174 1.00 0.00 O ATOM 1077 OD2 ASP A 73 9.259 9.814 4.358 1.00 0.00 O ATOM 0 H ASP A 73 5.686 8.063 6.237 1.00 0.00 H new ATOM 0 HA ASP A 73 6.085 10.810 6.241 1.00 0.00 H new ATOM 0 HB2 ASP A 73 7.703 9.140 7.042 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.672 8.289 5.511 1.00 0.00 H new ATOM 1082 N PHE A 74 6.173 9.503 3.229 1.00 0.00 N ATOM 1083 CA PHE A 74 6.268 9.785 1.798 1.00 0.00 C ATOM 1084 C PHE A 74 5.598 11.102 1.412 1.00 0.00 C ATOM 1085 O PHE A 74 6.195 11.932 0.730 1.00 0.00 O ATOM 1086 CB PHE A 74 5.704 8.627 0.974 1.00 0.00 C ATOM 1087 CG PHE A 74 6.749 7.854 0.198 1.00 0.00 C ATOM 1088 CD1 PHE A 74 7.302 8.421 -0.965 1.00 0.00 C ATOM 1089 CD2 PHE A 74 7.163 6.577 0.615 1.00 0.00 C ATOM 1090 CE1 PHE A 74 8.287 7.728 -1.688 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.236 5.945 -0.037 1.00 0.00 C ATOM 1092 CZ PHE A 74 8.792 6.515 -1.193 1.00 0.00 C ATOM 0 H PHE A 74 6.016 8.516 3.433 1.00 0.00 H new ATOM 0 HA PHE A 74 7.329 9.892 1.570 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.181 7.941 1.641 1.00 0.00 H new ATOM 0 HB3 PHE A 74 4.964 9.019 0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.968 9.391 -1.303 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.659 6.084 1.433 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.655 8.127 -2.622 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.633 5.019 0.352 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.607 6.021 -1.701 1.00 0.00 H new ATOM 1102 N PHE A 75 4.350 11.264 1.845 1.00 0.00 N ATOM 1103 CA PHE A 75 3.495 12.372 1.449 1.00 0.00 C ATOM 1104 C PHE A 75 3.404 13.431 2.550 1.00 0.00 C ATOM 1105 O PHE A 75 2.937 14.538 2.300 1.00 0.00 O ATOM 1106 CB PHE A 75 2.125 11.814 1.069 1.00 0.00 C ATOM 1107 CG PHE A 75 2.204 10.517 0.286 1.00 0.00 C ATOM 1108 CD1 PHE A 75 2.707 10.534 -1.027 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.013 9.286 0.947 1.00 0.00 C ATOM 1110 CE1 PHE A 75 3.024 9.329 -1.674 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.295 8.080 0.287 1.00 0.00 C ATOM 1112 CZ PHE A 75 2.815 8.106 -1.016 1.00 0.00 C ATOM 0 H PHE A 75 3.900 10.616 2.492 1.00 0.00 H new ATOM 0 HA PHE A 75 3.924 12.878 0.584 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.543 11.649 1.976 1.00 0.00 H new ATOM 0 HB3 PHE A 75 1.589 12.556 0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 75 2.850 11.475 -1.538 1.00 0.00 H new ATOM 0 HD2 PHE A 75 1.649 9.271 1.964 1.00 0.00 H new ATOM 0 HE1 PHE A 75 3.428 9.343 -2.676 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.113 7.136 0.780 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.056 7.180 -1.516 1.00 0.00 H new ATOM 1122 N LYS A 76 3.818 13.096 3.779 1.00 0.00 N ATOM 1123 CA LYS A 76 3.868 14.043 4.882 1.00 0.00 C ATOM 1124 C LYS A 76 5.249 14.685 4.791 1.00 0.00 C ATOM 1125 O LYS A 76 6.164 14.348 5.548 1.00 0.00 O ATOM 1126 CB LYS A 76 3.648 13.323 6.223 1.00 0.00 C ATOM 1127 CG LYS A 76 2.202 13.355 6.752 1.00 0.00 C ATOM 1128 CD LYS A 76 1.276 12.217 6.297 1.00 0.00 C ATOM 1129 CE LYS A 76 0.737 12.346 4.865 1.00 0.00 C ATOM 1130 NZ LYS A 76 -0.085 11.184 4.481 1.00 0.00 N ATOM 0 H LYS A 76 4.127 12.157 4.029 1.00 0.00 H new ATOM 0 HA LYS A 76 3.083 14.797 4.824 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.956 12.283 6.114 1.00 0.00 H new ATOM 0 HB3 LYS A 76 4.302 13.772 6.970 1.00 0.00 H new ATOM 0 HG2 LYS A 76 2.238 13.350 7.841 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.751 14.301 6.453 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.817 11.274 6.381 1.00 0.00 H new ATOM 0 HD3 LYS A 76 0.431 12.162 6.983 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.142 13.255 4.782 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.571 12.446 4.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -0.540 11.368 3.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.520 10.341 4.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -0.815 11.022 5.203 1.00 0.00 H new ATOM 1144 N LYS A 77 5.431 15.562 3.811 1.00 0.00 N ATOM 1145 CA LYS A 77 6.728 16.082 3.446 1.00 0.00 C ATOM 1146 C LYS A 77 6.511 17.435 2.779 1.00 0.00 C ATOM 1147 O LYS A 77 5.353 17.675 2.370 1.00 0.00 O ATOM 1148 CB LYS A 77 7.358 15.064 2.484 1.00 0.00 C ATOM 1149 CG LYS A 77 8.872 15.220 2.311 1.00 0.00 C ATOM 1150 CD LYS A 77 9.711 14.920 3.565 1.00 0.00 C ATOM 1151 CE LYS A 77 9.599 13.479 4.096 1.00 0.00 C ATOM 1152 NZ LYS A 77 8.376 13.217 4.873 1.00 0.00 N ATOM 1153 OXT LYS A 77 7.502 18.193 2.698 1.00 0.00 O ATOM 0 H LYS A 77 4.667 15.932 3.245 1.00 0.00 H new ATOM 0 HA LYS A 77 7.391 16.224 4.299 1.00 0.00 H new ATOM 0 HB2 LYS A 77 7.146 14.058 2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.880 15.158 1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 77 9.199 14.559 1.508 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.081 16.240 1.989 1.00 0.00 H new ATOM 0 HD2 LYS A 77 10.757 15.128 3.342 1.00 0.00 H new ATOM 0 HD3 LYS A 77 9.411 15.607 4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.636 12.789 3.253 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.466 13.265 4.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.623 12.718 5.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 7.913 14.119 5.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.727 12.629 4.312 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.362 -3.973 -5.074 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.342 -4.721 -7.300 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.085 -3.138 -5.885 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.375 -5.567 -5.131 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.356 -6.060 -5.907 1.00 0.00 S HETATM 1173 S2 SF4 A 78 1.953 -2.748 -6.895 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.499 -3.762 -3.930 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.788 -5.100 -6.810 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.475 3.479 -2.464 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.648 3.035 0.078 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.366 2.075 -1.534 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -7.028 1.120 -1.394 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.782 2.913 -1.049 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -9.065 4.190 -0.995 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.202 1.551 -3.156 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -8.339 1.000 0.259 1.00 0.00 S