USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=19 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 31 GLN : amide:sc= -0.136 K(o=0.95,f=-0.88) USER MOD Set 1.2: A 33 TYR OH : rot 137:sc= 1.09 USER MOD Set 2.1: A 1 ALA N :NH3+ -175:sc= 2.2! (180deg=1.48) USER MOD Set 2.2: A 56 HIS : no HE2:sc= 1.77 K(o=4,f=-9.4!) USER MOD Single : A 2 TYR OH : rot 22:sc= 1.28 USER MOD Single : A 5 THR OG1 : rot -63:sc= 1.1 USER MOD Single : A 11 THR OG1 : rot 53:sc= 1.77 USER MOD Single : A 12 LYS NZ :NH3+ -160:sc= 0.503 (180deg=-0.775!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot -46:sc= 0.849 USER MOD Single : A 26 HIS : no HE2:sc= -0.766 X(o=-0.77,f=-0.96) USER MOD Single : A 32 TYR OH : rot -56:sc= 1.3 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 115:sc= 1.23 USER MOD Single : A 65 LYS NZ :NH3+ -150:sc= 3.52 (180deg=1.24) USER MOD Single : A 66 SER OG : rot -108:sc= 1 USER MOD Single : A 67 TYR OH : rot -161:sc= 1.25 USER MOD Single : A 69 GLN : amide:sc= -0.464 X(o=-0.46,f=-0.15) USER MOD Single : A 70 LYS NZ :NH3+ 179:sc= 2.35 (180deg=2.29) USER MOD Single : A 71 ASN : amide:sc= 1.03 K(o=1,f=-5.7!) USER MOD Single : A 76 LYS NZ :NH3+ 142:sc= 1.2 (180deg=-3.93!) USER MOD Single : A 77 LYS NZ :NH3+ -149:sc= 2.46 (180deg=0.445!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.750 2.953 7.392 1.00 0.00 N ATOM 2 CA ALA A 1 -6.185 3.016 6.037 1.00 0.00 C ATOM 3 C ALA A 1 -5.335 1.777 5.817 1.00 0.00 C ATOM 4 O ALA A 1 -5.025 1.081 6.783 1.00 0.00 O ATOM 5 CB ALA A 1 -5.384 4.293 5.816 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.403 3.750 7.533 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.265 2.057 7.512 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.982 3.007 8.091 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.994 3.040 5.307 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.983 4.300 4.802 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.032 5.158 5.956 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.562 4.335 6.531 1.00 0.00 H new ATOM 13 N TYR A 2 -4.970 1.482 4.567 1.00 0.00 N ATOM 14 CA TYR A 2 -4.141 0.323 4.271 1.00 0.00 C ATOM 15 C TYR A 2 -2.756 0.763 3.825 1.00 0.00 C ATOM 16 O TYR A 2 -2.600 1.822 3.220 1.00 0.00 O ATOM 17 CB TYR A 2 -4.771 -0.563 3.197 1.00 0.00 C ATOM 18 CG TYR A 2 -6.216 -0.985 3.383 1.00 0.00 C ATOM 19 CD1 TYR A 2 -6.755 -1.204 4.663 1.00 0.00 C ATOM 20 CD2 TYR A 2 -7.021 -1.199 2.249 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.135 -1.433 4.805 1.00 0.00 C ATOM 22 CE2 TYR A 2 -8.395 -1.441 2.400 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.966 -1.458 3.679 1.00 0.00 C ATOM 24 OH TYR A 2 -10.316 -1.403 3.830 1.00 0.00 O ATOM 0 H TYR A 2 -5.237 2.031 3.750 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.059 -0.262 5.187 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.696 -0.039 2.244 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.167 -1.466 3.112 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.113 -1.196 5.532 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -6.582 -1.177 1.263 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.556 -1.590 5.787 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.012 -1.614 1.531 1.00 0.00 H new ATOM 0 HH TYR A 2 -10.532 -1.008 4.700 1.00 0.00 H new ATOM 34 N VAL A 3 -1.757 -0.066 4.129 1.00 0.00 N ATOM 35 CA VAL A 3 -0.366 0.159 3.777 1.00 0.00 C ATOM 36 C VAL A 3 0.206 -1.073 3.071 1.00 0.00 C ATOM 37 O VAL A 3 -0.074 -2.213 3.450 1.00 0.00 O ATOM 38 CB VAL A 3 0.428 0.553 5.031 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.906 0.779 4.694 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.169 1.841 5.612 1.00 0.00 C ATOM 0 H VAL A 3 -1.904 -0.936 4.642 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.287 0.987 3.073 1.00 0.00 H new ATOM 0 HB VAL A 3 0.364 -0.256 5.759 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.447 1.057 5.598 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.330 -0.138 4.285 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.993 1.579 3.959 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.388 2.130 6.503 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.106 2.638 4.871 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.213 1.672 5.875 1.00 0.00 H new ATOM 50 N ILE A 4 0.999 -0.806 2.029 1.00 0.00 N ATOM 51 CA ILE A 4 1.724 -1.775 1.221 1.00 0.00 C ATOM 52 C ILE A 4 3.018 -2.119 1.953 1.00 0.00 C ATOM 53 O ILE A 4 3.646 -1.236 2.536 1.00 0.00 O ATOM 54 CB ILE A 4 1.992 -1.163 -0.169 1.00 0.00 C ATOM 55 CG1 ILE A 4 0.646 -0.959 -0.882 1.00 0.00 C ATOM 56 CG2 ILE A 4 2.886 -2.094 -0.996 1.00 0.00 C ATOM 57 CD1 ILE A 4 0.680 -0.121 -2.158 1.00 0.00 C ATOM 0 H ILE A 4 1.157 0.151 1.713 1.00 0.00 H new ATOM 0 HA ILE A 4 1.151 -2.691 1.075 1.00 0.00 H new ATOM 0 HB ILE A 4 2.504 -0.207 -0.057 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.236 -1.939 -1.126 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.045 -0.489 -0.182 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.067 -1.650 -1.975 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.836 -2.238 -0.481 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.391 -3.057 -1.121 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.326 -0.046 -2.571 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.053 0.877 -1.928 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.338 -0.595 -2.887 1.00 0.00 H new ATOM 69 N THR A 5 3.409 -3.396 1.936 1.00 0.00 N ATOM 70 CA THR A 5 4.596 -3.872 2.622 1.00 0.00 C ATOM 71 C THR A 5 5.474 -4.704 1.689 1.00 0.00 C ATOM 72 O THR A 5 5.078 -5.043 0.575 1.00 0.00 O ATOM 73 CB THR A 5 4.181 -4.684 3.859 1.00 0.00 C ATOM 74 OG1 THR A 5 3.355 -5.775 3.506 1.00 0.00 O ATOM 75 CG2 THR A 5 3.450 -3.809 4.873 1.00 0.00 C ATOM 0 H THR A 5 2.901 -4.128 1.440 1.00 0.00 H new ATOM 0 HA THR A 5 5.187 -3.014 2.943 1.00 0.00 H new ATOM 0 HB THR A 5 5.097 -5.065 4.310 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.525 -5.441 3.106 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.169 -4.411 5.737 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.105 -2.998 5.193 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.554 -3.392 4.414 1.00 0.00 H new ATOM 83 N GLU A 6 6.656 -5.039 2.208 1.00 0.00 N ATOM 84 CA GLU A 6 7.669 -5.944 1.689 1.00 0.00 C ATOM 85 C GLU A 6 7.231 -6.847 0.520 1.00 0.00 C ATOM 86 O GLU A 6 7.831 -6.736 -0.549 1.00 0.00 O ATOM 87 CB GLU A 6 8.303 -6.659 2.889 1.00 0.00 C ATOM 88 CG GLU A 6 9.715 -7.180 2.661 1.00 0.00 C ATOM 89 CD GLU A 6 10.604 -6.861 3.859 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.983 -5.676 3.967 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.805 -7.760 4.704 1.00 0.00 O ATOM 0 H GLU A 6 6.953 -4.637 3.097 1.00 0.00 H new ATOM 0 HA GLU A 6 8.435 -5.364 1.175 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.319 -5.971 3.735 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.665 -7.497 3.171 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.689 -8.257 2.497 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.134 -6.730 1.761 1.00 0.00 H new ATOM 98 N PRO A 7 6.211 -7.720 0.638 1.00 0.00 N ATOM 99 CA PRO A 7 5.900 -8.673 -0.421 1.00 0.00 C ATOM 100 C PRO A 7 5.489 -8.024 -1.752 1.00 0.00 C ATOM 101 O PRO A 7 5.526 -8.695 -2.780 1.00 0.00 O ATOM 102 CB PRO A 7 4.803 -9.589 0.135 1.00 0.00 C ATOM 103 CG PRO A 7 4.923 -9.412 1.649 1.00 0.00 C ATOM 104 CD PRO A 7 5.307 -7.940 1.756 1.00 0.00 C ATOM 0 HA PRO A 7 6.799 -9.232 -0.681 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.816 -9.298 -0.226 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.958 -10.626 -0.161 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.986 -9.630 2.163 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.682 -10.066 2.079 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.431 -7.295 1.691 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.792 -7.724 2.708 1.00 0.00 H new ATOM 112 N CYS A 8 5.100 -6.742 -1.760 1.00 0.00 N ATOM 113 CA CYS A 8 4.849 -6.015 -3.001 1.00 0.00 C ATOM 114 C CYS A 8 6.129 -5.857 -3.834 1.00 0.00 C ATOM 115 O CYS A 8 6.050 -5.809 -5.061 1.00 0.00 O ATOM 116 CB CYS A 8 4.243 -4.666 -2.691 1.00 0.00 C ATOM 117 SG CYS A 8 4.198 -3.485 -4.069 1.00 0.00 S ATOM 0 H CYS A 8 4.953 -6.190 -0.915 1.00 0.00 H new ATOM 0 HA CYS A 8 4.145 -6.595 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.224 -4.819 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.803 -4.217 -1.871 1.00 0.00 H new ATOM 122 N ILE A 9 7.299 -5.751 -3.185 1.00 0.00 N ATOM 123 CA ILE A 9 8.547 -5.381 -3.847 1.00 0.00 C ATOM 124 C ILE A 9 8.852 -6.287 -5.043 1.00 0.00 C ATOM 125 O ILE A 9 9.316 -7.414 -4.882 1.00 0.00 O ATOM 126 CB ILE A 9 9.691 -5.218 -2.846 1.00 0.00 C ATOM 127 CG1 ILE A 9 9.413 -3.876 -2.143 1.00 0.00 C ATOM 128 CG2 ILE A 9 11.067 -5.112 -3.517 1.00 0.00 C ATOM 129 CD1 ILE A 9 9.773 -3.902 -0.680 1.00 0.00 C ATOM 0 H ILE A 9 7.400 -5.921 -2.184 1.00 0.00 H new ATOM 0 HA ILE A 9 8.422 -4.391 -4.285 1.00 0.00 H new ATOM 0 HB ILE A 9 9.724 -6.084 -2.185 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.978 -3.087 -2.638 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.357 -3.626 -2.249 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.836 -4.998 -2.753 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.261 -6.016 -4.095 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.083 -4.247 -4.180 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.557 -2.931 -0.235 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.188 -4.671 -0.175 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.835 -4.123 -0.570 1.00 0.00 H new ATOM 141 N GLY A 10 8.581 -5.779 -6.246 1.00 0.00 N ATOM 142 CA GLY A 10 8.669 -6.545 -7.474 1.00 0.00 C ATOM 143 C GLY A 10 8.288 -5.671 -8.663 1.00 0.00 C ATOM 144 O GLY A 10 7.418 -6.036 -9.450 1.00 0.00 O ATOM 0 H GLY A 10 8.291 -4.811 -6.389 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.682 -6.926 -7.602 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.007 -7.410 -7.421 1.00 0.00 H new ATOM 148 N THR A 11 8.966 -4.528 -8.789 1.00 0.00 N ATOM 149 CA THR A 11 8.826 -3.561 -9.869 1.00 0.00 C ATOM 150 C THR A 11 7.389 -3.065 -10.072 1.00 0.00 C ATOM 151 O THR A 11 6.557 -3.098 -9.164 1.00 0.00 O ATOM 152 CB THR A 11 9.573 -4.010 -11.150 1.00 0.00 C ATOM 153 OG1 THR A 11 9.691 -2.927 -12.053 1.00 0.00 O ATOM 154 CG2 THR A 11 8.946 -5.191 -11.904 1.00 0.00 C ATOM 0 H THR A 11 9.663 -4.241 -8.102 1.00 0.00 H new ATOM 0 HA THR A 11 9.342 -2.654 -9.556 1.00 0.00 H new ATOM 0 HB THR A 11 10.542 -4.353 -10.787 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.093 -2.160 -11.594 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.548 -5.422 -12.783 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.909 -6.062 -11.250 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.935 -4.928 -12.215 1.00 0.00 H new ATOM 162 N LYS A 12 7.121 -2.523 -11.261 1.00 0.00 N ATOM 163 CA LYS A 12 5.895 -1.827 -11.610 1.00 0.00 C ATOM 164 C LYS A 12 4.755 -2.813 -11.873 1.00 0.00 C ATOM 165 O LYS A 12 4.248 -2.920 -12.987 1.00 0.00 O ATOM 166 CB LYS A 12 6.191 -0.865 -12.771 1.00 0.00 C ATOM 167 CG LYS A 12 6.955 0.352 -12.226 1.00 0.00 C ATOM 168 CD LYS A 12 8.123 0.817 -13.108 1.00 0.00 C ATOM 169 CE LYS A 12 8.747 2.145 -12.624 1.00 0.00 C ATOM 170 NZ LYS A 12 8.658 2.329 -11.161 1.00 0.00 N ATOM 0 H LYS A 12 7.784 -2.562 -12.035 1.00 0.00 H new ATOM 0 HA LYS A 12 5.541 -1.222 -10.775 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.781 -1.369 -13.537 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.262 -0.546 -13.243 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.256 1.179 -12.105 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.338 0.110 -11.235 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.891 0.044 -13.123 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.773 0.938 -14.133 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.794 2.178 -12.925 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.246 2.977 -13.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.769 3.337 -10.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.731 1.997 -10.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.411 1.783 -10.696 1.00 0.00 H new ATOM 184 N CYS A 13 4.338 -3.500 -10.807 1.00 0.00 N ATOM 185 CA CYS A 13 3.155 -4.347 -10.763 1.00 0.00 C ATOM 186 C CYS A 13 1.885 -3.532 -11.040 1.00 0.00 C ATOM 187 O CYS A 13 1.045 -3.929 -11.847 1.00 0.00 O ATOM 188 CB CYS A 13 3.085 -5.006 -9.411 1.00 0.00 C ATOM 189 SG CYS A 13 1.425 -5.575 -8.957 1.00 0.00 S ATOM 0 H CYS A 13 4.838 -3.477 -9.918 1.00 0.00 H new ATOM 0 HA CYS A 13 3.224 -5.110 -11.539 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.767 -5.856 -9.396 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.437 -4.303 -8.656 1.00 0.00 H new ATOM 194 N ALA A 14 1.739 -2.404 -10.335 1.00 0.00 N ATOM 195 CA ALA A 14 0.525 -1.598 -10.327 1.00 0.00 C ATOM 196 C ALA A 14 -0.636 -2.433 -9.766 1.00 0.00 C ATOM 197 O ALA A 14 -0.502 -2.986 -8.669 1.00 0.00 O ATOM 198 CB ALA A 14 0.277 -0.984 -11.715 1.00 0.00 C ATOM 0 H ALA A 14 2.479 -2.024 -9.745 1.00 0.00 H new ATOM 0 HA ALA A 14 0.628 -0.742 -9.660 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.634 -0.385 -11.691 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.121 -0.350 -11.989 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.168 -1.781 -12.451 1.00 0.00 H new ATOM 204 N SER A 15 -1.767 -2.528 -10.474 1.00 0.00 N ATOM 205 CA SER A 15 -2.971 -3.277 -10.120 1.00 0.00 C ATOM 206 C SER A 15 -3.772 -2.543 -9.040 1.00 0.00 C ATOM 207 O SER A 15 -4.936 -2.207 -9.242 1.00 0.00 O ATOM 208 CB SER A 15 -2.669 -4.740 -9.772 1.00 0.00 C ATOM 209 OG SER A 15 -1.862 -5.331 -10.777 1.00 0.00 O ATOM 0 H SER A 15 -1.869 -2.050 -11.369 1.00 0.00 H new ATOM 0 HA SER A 15 -3.608 -3.325 -11.003 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.160 -4.794 -8.810 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.601 -5.296 -9.671 1.00 0.00 H new ATOM 0 HG SER A 15 -1.676 -6.264 -10.541 1.00 0.00 H new ATOM 215 N CYS A 16 -3.132 -2.270 -7.900 1.00 0.00 N ATOM 216 CA CYS A 16 -3.662 -1.396 -6.855 1.00 0.00 C ATOM 217 C CYS A 16 -3.963 -0.005 -7.433 1.00 0.00 C ATOM 218 O CYS A 16 -4.959 0.622 -7.076 1.00 0.00 O ATOM 219 CB CYS A 16 -2.719 -1.341 -5.665 1.00 0.00 C ATOM 220 SG CYS A 16 -0.953 -1.180 -6.017 1.00 0.00 S ATOM 0 H CYS A 16 -2.216 -2.658 -7.675 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.602 -1.807 -6.487 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.016 -0.501 -5.037 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.865 -2.247 -5.076 1.00 0.00 H new ATOM 225 N VAL A 17 -3.115 0.465 -8.352 1.00 0.00 N ATOM 226 CA VAL A 17 -3.277 1.743 -9.035 1.00 0.00 C ATOM 227 C VAL A 17 -4.649 1.849 -9.710 1.00 0.00 C ATOM 228 O VAL A 17 -5.462 2.703 -9.360 1.00 0.00 O ATOM 229 CB VAL A 17 -2.118 1.969 -10.018 1.00 0.00 C ATOM 230 CG1 VAL A 17 -2.286 3.234 -10.873 1.00 0.00 C ATOM 231 CG2 VAL A 17 -0.777 2.040 -9.281 1.00 0.00 C ATOM 0 H VAL A 17 -2.282 -0.045 -8.645 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.241 2.542 -8.295 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.132 1.110 -10.689 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.434 3.335 -11.545 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.203 3.159 -11.458 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.341 4.108 -10.223 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.026 2.200 -10.001 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.796 2.865 -8.569 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.605 1.105 -8.748 1.00 0.00 H new ATOM 241 N GLU A 18 -4.912 0.963 -10.669 1.00 0.00 N ATOM 242 CA GLU A 18 -6.039 1.018 -11.588 1.00 0.00 C ATOM 243 C GLU A 18 -7.437 0.888 -10.960 1.00 0.00 C ATOM 244 O GLU A 18 -8.409 0.793 -11.709 1.00 0.00 O ATOM 245 CB GLU A 18 -5.831 -0.004 -12.701 1.00 0.00 C ATOM 246 CG GLU A 18 -4.538 0.177 -13.524 1.00 0.00 C ATOM 247 CD GLU A 18 -3.325 -0.598 -13.015 1.00 0.00 C ATOM 248 OE1 GLU A 18 -3.191 -0.741 -11.781 1.00 0.00 O ATOM 249 OE2 GLU A 18 -2.525 -1.033 -13.867 1.00 0.00 O ATOM 0 H GLU A 18 -4.316 0.151 -10.831 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.041 2.033 -11.985 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.826 -1.001 -12.261 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.684 0.041 -13.379 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.736 -0.126 -14.552 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.287 1.238 -13.547 1.00 0.00 H new ATOM 256 N VAL A 19 -7.573 0.872 -9.630 1.00 0.00 N ATOM 257 CA VAL A 19 -8.863 0.709 -8.970 1.00 0.00 C ATOM 258 C VAL A 19 -9.150 1.786 -7.921 1.00 0.00 C ATOM 259 O VAL A 19 -10.280 1.857 -7.441 1.00 0.00 O ATOM 260 CB VAL A 19 -8.977 -0.699 -8.360 1.00 0.00 C ATOM 261 CG1 VAL A 19 -8.923 -1.778 -9.448 1.00 0.00 C ATOM 262 CG2 VAL A 19 -7.904 -0.978 -7.301 1.00 0.00 C ATOM 0 H VAL A 19 -6.789 0.972 -8.985 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.625 0.831 -9.740 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.946 -0.734 -7.863 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.006 -2.763 -8.988 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -9.748 -1.633 -10.146 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.977 -1.707 -9.985 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.035 -1.986 -6.907 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.916 -0.891 -7.753 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -7.997 -0.256 -6.490 1.00 0.00 H new ATOM 272 N CYS A 20 -8.167 2.601 -7.518 1.00 0.00 N ATOM 273 CA CYS A 20 -8.400 3.491 -6.388 1.00 0.00 C ATOM 274 C CYS A 20 -9.400 4.601 -6.766 1.00 0.00 C ATOM 275 O CYS A 20 -9.237 5.238 -7.804 1.00 0.00 O ATOM 276 CB CYS A 20 -7.106 4.027 -5.841 1.00 0.00 C ATOM 277 SG CYS A 20 -7.194 5.041 -4.339 1.00 0.00 S ATOM 0 H CYS A 20 -7.241 2.659 -7.941 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.857 2.918 -5.581 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.449 3.181 -5.639 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.630 4.621 -6.621 1.00 0.00 H new ATOM 282 N PRO A 21 -10.448 4.833 -5.955 1.00 0.00 N ATOM 283 CA PRO A 21 -11.443 5.869 -6.189 1.00 0.00 C ATOM 284 C PRO A 21 -10.852 7.277 -6.304 1.00 0.00 C ATOM 285 O PRO A 21 -11.463 8.139 -6.931 1.00 0.00 O ATOM 286 CB PRO A 21 -12.412 5.819 -5.000 1.00 0.00 C ATOM 287 CG PRO A 21 -12.154 4.482 -4.310 1.00 0.00 C ATOM 288 CD PRO A 21 -10.756 4.070 -4.762 1.00 0.00 C ATOM 0 HA PRO A 21 -11.930 5.675 -7.145 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -12.238 6.651 -4.318 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.447 5.893 -5.335 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.206 4.581 -3.226 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.897 3.739 -4.598 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.024 4.269 -3.979 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.718 3.001 -4.969 1.00 0.00 H new ATOM 296 N VAL A 22 -9.726 7.538 -5.628 1.00 0.00 N ATOM 297 CA VAL A 22 -9.153 8.873 -5.517 1.00 0.00 C ATOM 298 C VAL A 22 -7.631 8.767 -5.425 1.00 0.00 C ATOM 299 O VAL A 22 -7.043 9.079 -4.394 1.00 0.00 O ATOM 300 CB VAL A 22 -9.818 9.627 -4.348 1.00 0.00 C ATOM 301 CG1 VAL A 22 -9.647 8.928 -2.986 1.00 0.00 C ATOM 302 CG2 VAL A 22 -9.361 11.093 -4.286 1.00 0.00 C ATOM 0 H VAL A 22 -9.188 6.820 -5.142 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.358 9.468 -6.407 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.887 9.613 -4.560 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.140 9.515 -2.211 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.094 7.935 -3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.586 8.839 -2.753 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.851 11.592 -3.450 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.280 11.132 -4.149 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.627 11.597 -5.215 1.00 0.00 H new ATOM 312 N ASP A 23 -7.032 8.320 -6.533 1.00 0.00 N ATOM 313 CA ASP A 23 -5.618 8.204 -6.870 1.00 0.00 C ATOM 314 C ASP A 23 -4.642 8.510 -5.725 1.00 0.00 C ATOM 315 O ASP A 23 -3.847 9.444 -5.821 1.00 0.00 O ATOM 316 CB ASP A 23 -5.334 9.094 -8.094 1.00 0.00 C ATOM 317 CG ASP A 23 -6.207 8.777 -9.303 1.00 0.00 C ATOM 318 OD1 ASP A 23 -7.443 8.704 -9.109 1.00 0.00 O ATOM 319 OD2 ASP A 23 -5.628 8.637 -10.402 1.00 0.00 O ATOM 0 H ASP A 23 -7.605 7.990 -7.310 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.435 7.153 -7.093 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.482 10.137 -7.815 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.287 8.985 -8.376 1.00 0.00 H new ATOM 324 N CYS A 24 -4.657 7.697 -4.664 1.00 0.00 N ATOM 325 CA CYS A 24 -3.778 7.861 -3.508 1.00 0.00 C ATOM 326 C CYS A 24 -2.844 6.664 -3.377 1.00 0.00 C ATOM 327 O CYS A 24 -2.535 6.219 -2.271 1.00 0.00 O ATOM 328 CB CYS A 24 -4.586 8.111 -2.236 1.00 0.00 C ATOM 329 SG CYS A 24 -5.491 6.644 -1.692 1.00 0.00 S ATOM 0 H CYS A 24 -5.287 6.899 -4.585 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.156 8.743 -3.661 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.915 8.436 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.290 8.924 -2.411 1.00 0.00 H new ATOM 0 HG CYS A 24 -6.095 6.105 -2.709 1.00 0.00 H new ATOM 335 N ILE A 25 -2.404 6.172 -4.535 1.00 0.00 N ATOM 336 CA ILE A 25 -1.492 5.064 -4.747 1.00 0.00 C ATOM 337 C ILE A 25 -0.302 5.654 -5.507 1.00 0.00 C ATOM 338 O ILE A 25 -0.483 6.293 -6.541 1.00 0.00 O ATOM 339 CB ILE A 25 -2.177 3.896 -5.499 1.00 0.00 C ATOM 340 CG1 ILE A 25 -3.526 4.238 -6.162 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.441 2.727 -4.540 1.00 0.00 C ATOM 342 CD1 ILE A 25 -3.378 5.125 -7.403 1.00 0.00 C ATOM 0 H ILE A 25 -2.707 6.578 -5.420 1.00 0.00 H new ATOM 0 HA ILE A 25 -1.162 4.620 -3.808 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.472 3.646 -6.292 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.031 3.314 -6.442 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.163 4.743 -5.436 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.923 1.913 -5.082 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.496 2.377 -4.124 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.092 3.060 -3.731 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.363 5.330 -7.823 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.900 6.064 -7.124 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.766 4.613 -8.145 1.00 0.00 H new ATOM 354 N HIS A 26 0.905 5.504 -4.961 1.00 0.00 N ATOM 355 CA HIS A 26 2.123 6.162 -5.379 1.00 0.00 C ATOM 356 C HIS A 26 3.230 5.125 -5.466 1.00 0.00 C ATOM 357 O HIS A 26 3.070 4.046 -4.912 1.00 0.00 O ATOM 358 CB HIS A 26 2.460 7.156 -4.265 1.00 0.00 C ATOM 359 CG HIS A 26 1.336 8.136 -4.019 1.00 0.00 C ATOM 360 ND1 HIS A 26 0.940 9.132 -4.882 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.393 8.051 -3.027 1.00 0.00 C ATOM 362 CE1 HIS A 26 -0.203 9.653 -4.403 1.00 0.00 C ATOM 363 NE2 HIS A 26 -0.573 9.030 -3.274 1.00 0.00 N ATOM 0 H HIS A 26 1.057 4.881 -4.168 1.00 0.00 H new ATOM 0 HA HIS A 26 2.016 6.654 -6.346 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.673 6.611 -3.345 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.366 7.702 -4.529 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.425 9.422 -5.731 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.396 7.353 -2.203 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.749 10.463 -4.864 1.00 0.00 H new ATOM 371 N GLU A 27 4.350 5.440 -6.112 1.00 0.00 N ATOM 372 CA GLU A 27 5.542 4.610 -6.051 1.00 0.00 C ATOM 373 C GLU A 27 6.432 5.046 -4.896 1.00 0.00 C ATOM 374 O GLU A 27 6.339 6.173 -4.409 1.00 0.00 O ATOM 375 CB GLU A 27 6.355 4.681 -7.347 1.00 0.00 C ATOM 376 CG GLU A 27 5.588 4.041 -8.490 1.00 0.00 C ATOM 377 CD GLU A 27 6.492 3.643 -9.644 1.00 0.00 C ATOM 378 OE1 GLU A 27 7.566 4.252 -9.844 1.00 0.00 O ATOM 379 OE2 GLU A 27 6.167 2.626 -10.296 1.00 0.00 O ATOM 0 H GLU A 27 4.453 6.275 -6.689 1.00 0.00 H new ATOM 0 HA GLU A 27 5.206 3.583 -5.904 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.578 5.721 -7.587 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.310 4.173 -7.213 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.063 3.159 -8.123 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.830 4.737 -8.849 1.00 0.00 H new ATOM 386 N GLY A 28 7.319 4.139 -4.502 1.00 0.00 N ATOM 387 CA GLY A 28 8.409 4.414 -3.591 1.00 0.00 C ATOM 388 C GLY A 28 9.500 3.403 -3.893 1.00 0.00 C ATOM 389 O GLY A 28 9.739 2.493 -3.104 1.00 0.00 O ATOM 0 H GLY A 28 7.294 3.170 -4.819 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.777 5.431 -3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.078 4.328 -2.556 1.00 0.00 H new ATOM 393 N GLU A 29 10.097 3.557 -5.077 1.00 0.00 N ATOM 394 CA GLU A 29 11.205 2.784 -5.598 1.00 0.00 C ATOM 395 C GLU A 29 10.736 1.353 -5.881 1.00 0.00 C ATOM 396 O GLU A 29 10.902 0.449 -5.066 1.00 0.00 O ATOM 397 CB GLU A 29 12.412 2.867 -4.655 1.00 0.00 C ATOM 398 CG GLU A 29 12.964 4.273 -4.320 1.00 0.00 C ATOM 399 CD GLU A 29 12.232 5.449 -4.958 1.00 0.00 C ATOM 400 OE1 GLU A 29 12.580 5.774 -6.113 1.00 0.00 O ATOM 401 OE2 GLU A 29 11.320 5.986 -4.290 1.00 0.00 O ATOM 0 H GLU A 29 9.792 4.275 -5.734 1.00 0.00 H new ATOM 0 HA GLU A 29 11.546 3.199 -6.546 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.140 2.381 -3.718 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.222 2.284 -5.094 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.943 4.401 -3.238 1.00 0.00 H new ATOM 0 HG3 GLU A 29 14.010 4.313 -4.625 1.00 0.00 H new ATOM 408 N ASP A 30 10.143 1.168 -7.064 1.00 0.00 N ATOM 409 CA ASP A 30 9.721 -0.091 -7.637 1.00 0.00 C ATOM 410 C ASP A 30 8.934 -1.000 -6.687 1.00 0.00 C ATOM 411 O ASP A 30 9.056 -2.226 -6.691 1.00 0.00 O ATOM 412 CB ASP A 30 10.919 -0.689 -8.379 1.00 0.00 C ATOM 413 CG ASP A 30 10.899 -0.282 -9.846 1.00 0.00 C ATOM 414 OD1 ASP A 30 10.607 0.909 -10.102 1.00 0.00 O ATOM 415 OD2 ASP A 30 11.093 -1.173 -10.699 1.00 0.00 O ATOM 0 H ASP A 30 9.936 1.954 -7.680 1.00 0.00 H new ATOM 0 HA ASP A 30 8.938 0.067 -8.379 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.846 -0.352 -7.915 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.899 -1.776 -8.297 1.00 0.00 H new ATOM 420 N GLN A 31 8.045 -0.347 -5.936 1.00 0.00 N ATOM 421 CA GLN A 31 6.995 -0.884 -5.110 1.00 0.00 C ATOM 422 C GLN A 31 6.052 0.297 -4.888 1.00 0.00 C ATOM 423 O GLN A 31 6.470 1.447 -5.074 1.00 0.00 O ATOM 424 CB GLN A 31 7.561 -1.437 -3.803 1.00 0.00 C ATOM 425 CG GLN A 31 8.271 -0.385 -2.932 1.00 0.00 C ATOM 426 CD GLN A 31 7.801 -0.396 -1.484 1.00 0.00 C ATOM 427 OE1 GLN A 31 8.587 -0.417 -0.540 1.00 0.00 O ATOM 428 NE2 GLN A 31 6.493 -0.318 -1.296 1.00 0.00 N ATOM 0 H GLN A 31 8.055 0.672 -5.897 1.00 0.00 H new ATOM 0 HA GLN A 31 6.477 -1.726 -5.569 1.00 0.00 H new ATOM 0 HB2 GLN A 31 6.749 -1.882 -3.227 1.00 0.00 H new ATOM 0 HB3 GLN A 31 8.264 -2.237 -4.034 1.00 0.00 H new ATOM 0 HG2 GLN A 31 9.346 -0.563 -2.961 1.00 0.00 H new ATOM 0 HG3 GLN A 31 8.101 0.605 -3.356 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.863 -0.302 -2.098 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.116 -0.274 -0.349 1.00 0.00 H new ATOM 437 N TYR A 32 4.804 0.028 -4.510 1.00 0.00 N ATOM 438 CA TYR A 32 3.795 1.066 -4.373 1.00 0.00 C ATOM 439 C TYR A 32 3.587 1.423 -2.905 1.00 0.00 C ATOM 440 O TYR A 32 4.028 0.697 -2.017 1.00 0.00 O ATOM 441 CB TYR A 32 2.510 0.674 -5.117 1.00 0.00 C ATOM 442 CG TYR A 32 2.596 0.956 -6.607 1.00 0.00 C ATOM 443 CD1 TYR A 32 3.463 0.195 -7.414 1.00 0.00 C ATOM 444 CD2 TYR A 32 1.985 2.107 -7.140 1.00 0.00 C ATOM 445 CE1 TYR A 32 3.744 0.601 -8.728 1.00 0.00 C ATOM 446 CE2 TYR A 32 2.277 2.517 -8.452 1.00 0.00 C ATOM 447 CZ TYR A 32 3.161 1.768 -9.244 1.00 0.00 C ATOM 448 OH TYR A 32 3.561 2.252 -10.454 1.00 0.00 O ATOM 0 H TYR A 32 4.469 -0.911 -4.292 1.00 0.00 H new ATOM 0 HA TYR A 32 4.143 1.982 -4.851 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.312 -0.387 -4.961 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.667 1.221 -4.694 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.913 -0.704 -7.021 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.291 2.676 -6.539 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.410 0.014 -9.343 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.820 3.410 -8.852 1.00 0.00 H new ATOM 0 HH TYR A 32 4.529 2.407 -10.441 1.00 0.00 H new ATOM 458 N TYR A 33 2.946 2.567 -2.667 1.00 0.00 N ATOM 459 CA TYR A 33 2.654 3.153 -1.374 1.00 0.00 C ATOM 460 C TYR A 33 1.252 3.737 -1.458 1.00 0.00 C ATOM 461 O TYR A 33 0.849 4.164 -2.534 1.00 0.00 O ATOM 462 CB TYR A 33 3.683 4.253 -1.101 1.00 0.00 C ATOM 463 CG TYR A 33 4.930 3.717 -0.434 1.00 0.00 C ATOM 464 CD1 TYR A 33 4.930 3.461 0.947 1.00 0.00 C ATOM 465 CD2 TYR A 33 6.003 3.278 -1.222 1.00 0.00 C ATOM 466 CE1 TYR A 33 6.003 2.776 1.542 1.00 0.00 C ATOM 467 CE2 TYR A 33 7.096 2.634 -0.623 1.00 0.00 C ATOM 468 CZ TYR A 33 7.072 2.333 0.745 1.00 0.00 C ATOM 469 OH TYR A 33 8.094 1.625 1.299 1.00 0.00 O ATOM 0 H TYR A 33 2.595 3.144 -3.432 1.00 0.00 H new ATOM 0 HA TYR A 33 2.704 2.421 -0.568 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.954 4.735 -2.040 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.235 5.018 -0.467 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.101 3.792 1.555 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.988 3.436 -2.290 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.006 2.591 2.606 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.958 2.370 -1.218 1.00 0.00 H new ATOM 0 HH TYR A 33 8.332 0.879 0.710 1.00 0.00 H new ATOM 479 N ILE A 34 0.514 3.749 -0.347 1.00 0.00 N ATOM 480 CA ILE A 34 -0.828 4.291 -0.255 1.00 0.00 C ATOM 481 C ILE A 34 -0.783 5.470 0.721 1.00 0.00 C ATOM 482 O ILE A 34 -0.198 5.314 1.792 1.00 0.00 O ATOM 483 CB ILE A 34 -1.805 3.177 0.184 1.00 0.00 C ATOM 484 CG1 ILE A 34 -2.145 2.245 -1.001 1.00 0.00 C ATOM 485 CG2 ILE A 34 -3.094 3.803 0.741 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.801 0.927 -0.575 1.00 0.00 C ATOM 0 H ILE A 34 0.851 3.368 0.537 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.190 4.655 -1.217 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.324 2.584 0.962 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.812 2.769 -1.685 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.231 2.025 -1.553 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.779 3.013 1.049 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.853 4.429 1.600 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.566 4.412 -0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.012 0.323 -1.458 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.127 0.382 0.085 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.732 1.137 -0.049 1.00 0.00 H new ATOM 498 N ASP A 35 -1.370 6.629 0.388 1.00 0.00 N ATOM 499 CA ASP A 35 -1.502 7.702 1.379 1.00 0.00 C ATOM 500 C ASP A 35 -2.536 7.305 2.426 1.00 0.00 C ATOM 501 O ASP A 35 -3.677 7.022 2.065 1.00 0.00 O ATOM 502 CB ASP A 35 -1.893 9.051 0.779 1.00 0.00 C ATOM 503 CG ASP A 35 -1.725 10.118 1.844 1.00 0.00 C ATOM 504 OD1 ASP A 35 -2.544 10.098 2.786 1.00 0.00 O ATOM 505 OD2 ASP A 35 -0.757 10.905 1.770 1.00 0.00 O ATOM 0 H ASP A 35 -1.751 6.843 -0.534 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.516 7.829 1.825 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.268 9.277 -0.085 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.925 9.025 0.428 1.00 0.00 H new ATOM 510 N PRO A 36 -2.170 7.288 3.712 1.00 0.00 N ATOM 511 CA PRO A 36 -3.063 6.813 4.740 1.00 0.00 C ATOM 512 C PRO A 36 -4.213 7.768 5.014 1.00 0.00 C ATOM 513 O PRO A 36 -5.264 7.328 5.465 1.00 0.00 O ATOM 514 CB PRO A 36 -2.196 6.644 5.980 1.00 0.00 C ATOM 515 CG PRO A 36 -1.093 7.686 5.787 1.00 0.00 C ATOM 516 CD PRO A 36 -0.896 7.707 4.275 1.00 0.00 C ATOM 0 HA PRO A 36 -3.538 5.882 4.430 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.763 6.823 6.894 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.788 5.636 6.051 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.391 8.663 6.168 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.178 7.405 6.309 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.622 8.704 3.929 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.093 7.034 3.974 1.00 0.00 H new ATOM 524 N ASP A 37 -4.015 9.064 4.790 1.00 0.00 N ATOM 525 CA ASP A 37 -5.084 10.032 5.020 1.00 0.00 C ATOM 526 C ASP A 37 -5.895 10.252 3.756 1.00 0.00 C ATOM 527 O ASP A 37 -7.081 10.562 3.868 1.00 0.00 O ATOM 528 CB ASP A 37 -4.625 11.340 5.678 1.00 0.00 C ATOM 529 CG ASP A 37 -3.268 11.835 5.243 1.00 0.00 C ATOM 530 OD1 ASP A 37 -2.260 11.250 5.707 1.00 0.00 O ATOM 531 OD2 ASP A 37 -3.194 12.813 4.465 1.00 0.00 O ATOM 0 H ASP A 37 -3.139 9.464 4.455 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.744 9.588 5.765 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.362 12.114 5.464 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.614 11.200 6.759 1.00 0.00 H new ATOM 536 N VAL A 38 -5.313 10.069 2.563 1.00 0.00 N ATOM 537 CA VAL A 38 -6.137 10.190 1.366 1.00 0.00 C ATOM 538 C VAL A 38 -6.909 8.887 1.100 1.00 0.00 C ATOM 539 O VAL A 38 -8.021 8.941 0.575 1.00 0.00 O ATOM 540 CB VAL A 38 -5.354 10.757 0.173 1.00 0.00 C ATOM 541 CG1 VAL A 38 -6.325 11.152 -0.944 1.00 0.00 C ATOM 542 CG2 VAL A 38 -4.577 12.021 0.570 1.00 0.00 C ATOM 0 H VAL A 38 -4.329 9.849 2.408 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.906 10.943 1.539 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.661 9.984 -0.160 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.765 11.554 -1.788 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.886 10.275 -1.266 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.016 11.909 -0.574 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.032 12.400 -0.295 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.274 12.781 0.921 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.872 11.780 1.366 1.00 0.00 H new ATOM 552 N CYS A 39 -6.382 7.718 1.490 1.00 0.00 N ATOM 553 CA CYS A 39 -7.162 6.488 1.415 1.00 0.00 C ATOM 554 C CYS A 39 -8.352 6.551 2.377 1.00 0.00 C ATOM 555 O CYS A 39 -8.185 6.621 3.593 1.00 0.00 O ATOM 556 CB CYS A 39 -6.320 5.275 1.708 1.00 0.00 C ATOM 557 SG CYS A 39 -7.266 3.740 1.745 1.00 0.00 S ATOM 0 H CYS A 39 -5.436 7.604 1.853 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.532 6.396 0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.538 5.193 0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.823 5.410 2.669 1.00 0.00 H new ATOM 562 N ILE A 40 -9.567 6.473 1.833 1.00 0.00 N ATOM 563 CA ILE A 40 -10.803 6.491 2.608 1.00 0.00 C ATOM 564 C ILE A 40 -11.216 5.071 3.037 1.00 0.00 C ATOM 565 O ILE A 40 -12.406 4.787 3.144 1.00 0.00 O ATOM 566 CB ILE A 40 -11.894 7.236 1.810 1.00 0.00 C ATOM 567 CG1 ILE A 40 -12.109 6.608 0.420 1.00 0.00 C ATOM 568 CG2 ILE A 40 -11.514 8.719 1.681 1.00 0.00 C ATOM 569 CD1 ILE A 40 -13.407 7.070 -0.246 1.00 0.00 C ATOM 0 H ILE A 40 -9.720 6.395 0.828 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.648 7.037 3.538 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.835 7.149 2.352 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -11.266 6.862 -0.223 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -12.121 5.522 0.515 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -12.285 9.244 1.117 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.426 9.160 2.674 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -10.561 8.806 1.160 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -13.504 6.595 -1.222 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.256 6.792 0.379 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -13.387 8.153 -0.370 1.00 0.00 H new ATOM 581 N ASP A 41 -10.230 4.193 3.281 1.00 0.00 N ATOM 582 CA ASP A 41 -10.377 2.804 3.726 1.00 0.00 C ATOM 583 C ASP A 41 -11.521 2.099 2.974 1.00 0.00 C ATOM 584 O ASP A 41 -12.448 1.544 3.561 1.00 0.00 O ATOM 585 CB ASP A 41 -10.482 2.768 5.264 1.00 0.00 C ATOM 586 CG ASP A 41 -9.815 1.535 5.866 1.00 0.00 C ATOM 587 OD1 ASP A 41 -10.368 0.432 5.676 1.00 0.00 O ATOM 588 OD2 ASP A 41 -8.744 1.709 6.500 1.00 0.00 O ATOM 0 H ASP A 41 -9.251 4.453 3.165 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.491 2.223 3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -10.021 3.665 5.678 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.533 2.787 5.554 1.00 0.00 H new ATOM 593 N CYS A 42 -11.456 2.174 1.638 1.00 0.00 N ATOM 594 CA CYS A 42 -12.547 1.787 0.753 1.00 0.00 C ATOM 595 C CYS A 42 -12.755 0.271 0.615 1.00 0.00 C ATOM 596 O CYS A 42 -13.895 -0.190 0.641 1.00 0.00 O ATOM 597 CB CYS A 42 -12.400 2.456 -0.596 1.00 0.00 C ATOM 598 SG CYS A 42 -11.313 1.670 -1.810 1.00 0.00 S ATOM 0 H CYS A 42 -10.631 2.510 1.142 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.458 2.145 1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.392 2.540 -1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -12.039 3.471 -0.430 1.00 0.00 H new ATOM 603 N GLY A 43 -11.674 -0.496 0.442 1.00 0.00 N ATOM 604 CA GLY A 43 -11.753 -1.905 0.078 1.00 0.00 C ATOM 605 C GLY A 43 -11.779 -2.048 -1.449 1.00 0.00 C ATOM 606 O GLY A 43 -12.854 -2.124 -2.043 1.00 0.00 O ATOM 0 H GLY A 43 -10.720 -0.152 0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -10.899 -2.444 0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.649 -2.352 0.509 1.00 0.00 H new ATOM 610 N ALA A 44 -10.606 -2.088 -2.088 1.00 0.00 N ATOM 611 CA ALA A 44 -10.466 -2.407 -3.506 1.00 0.00 C ATOM 612 C ALA A 44 -9.037 -2.861 -3.819 1.00 0.00 C ATOM 613 O ALA A 44 -8.812 -3.958 -4.333 1.00 0.00 O ATOM 614 CB ALA A 44 -10.849 -1.192 -4.361 1.00 0.00 C ATOM 0 H ALA A 44 -9.717 -1.897 -1.626 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.141 -3.228 -3.747 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.741 -1.441 -5.417 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -11.884 -0.916 -4.158 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.195 -0.355 -4.117 1.00 0.00 H new ATOM 620 N CYS A 45 -8.073 -1.979 -3.552 1.00 0.00 N ATOM 621 CA CYS A 45 -6.662 -2.185 -3.845 1.00 0.00 C ATOM 622 C CYS A 45 -6.152 -3.485 -3.212 1.00 0.00 C ATOM 623 O CYS A 45 -5.524 -4.303 -3.885 1.00 0.00 O ATOM 624 CB CYS A 45 -5.864 -0.974 -3.427 1.00 0.00 C ATOM 625 SG CYS A 45 -6.039 -0.470 -1.702 1.00 0.00 S ATOM 0 H CYS A 45 -8.262 -1.078 -3.114 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.532 -2.301 -4.921 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.810 -1.173 -3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.153 -0.136 -4.061 1.00 0.00 H new ATOM 630 N GLU A 46 -6.451 -3.700 -1.931 1.00 0.00 N ATOM 631 CA GLU A 46 -6.069 -4.893 -1.191 1.00 0.00 C ATOM 632 C GLU A 46 -6.538 -6.168 -1.903 1.00 0.00 C ATOM 633 O GLU A 46 -5.741 -7.079 -2.127 1.00 0.00 O ATOM 634 CB GLU A 46 -6.496 -4.756 0.286 1.00 0.00 C ATOM 635 CG GLU A 46 -8.000 -4.878 0.566 1.00 0.00 C ATOM 636 CD GLU A 46 -8.838 -4.036 -0.377 1.00 0.00 C ATOM 637 OE1 GLU A 46 -8.557 -2.824 -0.495 1.00 0.00 O ATOM 638 OE2 GLU A 46 -9.666 -4.637 -1.088 1.00 0.00 O ATOM 0 H GLU A 46 -6.978 -3.031 -1.370 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.984 -4.992 -1.171 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.976 -5.518 0.866 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.156 -3.788 0.654 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.299 -5.922 0.478 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -8.200 -4.575 1.594 1.00 0.00 H new ATOM 645 N ALA A 47 -7.809 -6.225 -2.309 1.00 0.00 N ATOM 646 CA ALA A 47 -8.372 -7.367 -3.003 1.00 0.00 C ATOM 647 C ALA A 47 -7.629 -7.661 -4.307 1.00 0.00 C ATOM 648 O ALA A 47 -7.463 -8.829 -4.652 1.00 0.00 O ATOM 649 CB ALA A 47 -9.864 -7.136 -3.254 1.00 0.00 C ATOM 0 H ALA A 47 -8.476 -5.468 -2.160 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.253 -8.246 -2.369 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -10.283 -7.997 -3.776 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -10.377 -7.004 -2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.996 -6.242 -3.864 1.00 0.00 H new ATOM 655 N VAL A 48 -7.195 -6.629 -5.045 1.00 0.00 N ATOM 656 CA VAL A 48 -6.548 -6.851 -6.336 1.00 0.00 C ATOM 657 C VAL A 48 -5.035 -7.043 -6.234 1.00 0.00 C ATOM 658 O VAL A 48 -4.406 -7.203 -7.277 1.00 0.00 O ATOM 659 CB VAL A 48 -6.912 -5.781 -7.378 1.00 0.00 C ATOM 660 CG1 VAL A 48 -8.425 -5.725 -7.608 1.00 0.00 C ATOM 661 CG2 VAL A 48 -6.375 -4.399 -7.009 1.00 0.00 C ATOM 0 H VAL A 48 -7.280 -5.650 -4.772 1.00 0.00 H new ATOM 0 HA VAL A 48 -6.954 -7.797 -6.693 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.428 -6.078 -8.309 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -8.652 -4.959 -8.350 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -8.775 -6.693 -7.967 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -8.927 -5.483 -6.671 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -6.660 -3.681 -7.778 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -6.793 -4.090 -6.051 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -5.288 -4.439 -6.935 1.00 0.00 H new ATOM 671 N CYS A 49 -4.436 -7.047 -5.037 1.00 0.00 N ATOM 672 CA CYS A 49 -3.042 -7.453 -4.881 1.00 0.00 C ATOM 673 C CYS A 49 -3.068 -8.982 -4.690 1.00 0.00 C ATOM 674 O CYS A 49 -3.359 -9.451 -3.588 1.00 0.00 O ATOM 675 CB CYS A 49 -2.414 -6.720 -3.710 1.00 0.00 C ATOM 676 SG CYS A 49 -0.621 -6.725 -3.515 1.00 0.00 S ATOM 0 H CYS A 49 -4.896 -6.774 -4.168 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.430 -7.199 -5.747 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.733 -5.679 -3.768 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.843 -7.135 -2.798 1.00 0.00 H new ATOM 681 N PRO A 50 -2.749 -9.812 -5.705 1.00 0.00 N ATOM 682 CA PRO A 50 -2.915 -11.270 -5.648 1.00 0.00 C ATOM 683 C PRO A 50 -1.878 -11.961 -4.746 1.00 0.00 C ATOM 684 O PRO A 50 -1.677 -13.171 -4.819 1.00 0.00 O ATOM 685 CB PRO A 50 -2.770 -11.728 -7.102 1.00 0.00 C ATOM 686 CG PRO A 50 -1.769 -10.725 -7.672 1.00 0.00 C ATOM 687 CD PRO A 50 -2.164 -9.424 -6.975 1.00 0.00 C ATOM 0 HA PRO A 50 -3.877 -11.537 -5.210 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -2.401 -12.751 -7.169 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.721 -11.697 -7.633 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.740 -11.008 -7.449 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.849 -10.644 -8.756 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.296 -8.783 -6.825 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.877 -8.860 -7.577 1.00 0.00 H new ATOM 695 N VAL A 51 -1.209 -11.171 -3.913 1.00 0.00 N ATOM 696 CA VAL A 51 -0.160 -11.498 -2.977 1.00 0.00 C ATOM 697 C VAL A 51 -0.668 -11.133 -1.574 1.00 0.00 C ATOM 698 O VAL A 51 -0.216 -11.705 -0.586 1.00 0.00 O ATOM 699 CB VAL A 51 1.123 -10.725 -3.386 1.00 0.00 C ATOM 700 CG1 VAL A 51 0.974 -9.926 -4.695 1.00 0.00 C ATOM 701 CG2 VAL A 51 1.590 -9.710 -2.339 1.00 0.00 C ATOM 0 H VAL A 51 -1.420 -10.174 -3.881 1.00 0.00 H new ATOM 0 HA VAL A 51 0.095 -12.558 -2.979 1.00 0.00 H new ATOM 0 HB VAL A 51 1.850 -11.529 -3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.910 -9.413 -4.916 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.732 -10.607 -5.511 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.175 -9.193 -4.585 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.491 -9.209 -2.694 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.806 -8.972 -2.173 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.807 -10.226 -1.404 1.00 0.00 H new ATOM 711 N SER A 52 -1.586 -10.155 -1.484 1.00 0.00 N ATOM 712 CA SER A 52 -2.080 -9.597 -0.245 1.00 0.00 C ATOM 713 C SER A 52 -0.917 -9.055 0.590 1.00 0.00 C ATOM 714 O SER A 52 -0.705 -9.464 1.727 1.00 0.00 O ATOM 715 CB SER A 52 -2.947 -10.635 0.470 1.00 0.00 C ATOM 716 OG SER A 52 -3.922 -11.140 -0.428 1.00 0.00 O ATOM 0 H SER A 52 -2.009 -9.727 -2.308 1.00 0.00 H new ATOM 0 HA SER A 52 -2.726 -8.739 -0.433 1.00 0.00 H new ATOM 0 HB2 SER A 52 -2.325 -11.449 0.843 1.00 0.00 H new ATOM 0 HB3 SER A 52 -3.433 -10.184 1.335 1.00 0.00 H new ATOM 0 HG SER A 52 -4.476 -11.806 0.031 1.00 0.00 H new ATOM 722 N ALA A 53 -0.167 -8.115 0.004 1.00 0.00 N ATOM 723 CA ALA A 53 0.876 -7.353 0.687 1.00 0.00 C ATOM 724 C ALA A 53 0.270 -6.161 1.425 1.00 0.00 C ATOM 725 O ALA A 53 0.904 -5.575 2.302 1.00 0.00 O ATOM 726 CB ALA A 53 1.888 -6.835 -0.339 1.00 0.00 C ATOM 0 H ALA A 53 -0.273 -7.860 -0.978 1.00 0.00 H new ATOM 0 HA ALA A 53 1.369 -8.008 1.405 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.665 -6.267 0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.339 -7.678 -0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.381 -6.191 -1.057 1.00 0.00 H new ATOM 732 N ILE A 54 -0.937 -5.768 1.015 1.00 0.00 N ATOM 733 CA ILE A 54 -1.651 -4.631 1.550 1.00 0.00 C ATOM 734 C ILE A 54 -2.378 -5.084 2.815 1.00 0.00 C ATOM 735 O ILE A 54 -3.181 -6.014 2.755 1.00 0.00 O ATOM 736 CB ILE A 54 -2.619 -4.098 0.479 1.00 0.00 C ATOM 737 CG1 ILE A 54 -1.898 -3.955 -0.872 1.00 0.00 C ATOM 738 CG2 ILE A 54 -3.226 -2.782 0.967 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.605 -3.051 -1.887 1.00 0.00 C ATOM 0 H ILE A 54 -1.451 -6.253 0.280 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.976 -3.817 1.813 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.434 -4.804 0.320 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -0.897 -3.563 -0.693 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.779 -4.946 -1.311 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.914 -2.397 0.214 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.767 -2.954 1.898 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.431 -2.056 1.138 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.022 -3.012 -2.807 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.596 -3.451 -2.102 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.700 -2.046 -1.475 1.00 0.00 H new ATOM 751 N TYR A 55 -2.096 -4.446 3.951 1.00 0.00 N ATOM 752 CA TYR A 55 -2.746 -4.720 5.220 1.00 0.00 C ATOM 753 C TYR A 55 -3.087 -3.395 5.882 1.00 0.00 C ATOM 754 O TYR A 55 -2.590 -2.355 5.462 1.00 0.00 O ATOM 755 CB TYR A 55 -1.760 -5.465 6.112 1.00 0.00 C ATOM 756 CG TYR A 55 -1.441 -6.874 5.662 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.436 -7.867 5.710 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.173 -7.174 5.128 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.161 -9.159 5.233 1.00 0.00 C ATOM 760 CE2 TYR A 55 0.094 -8.462 4.637 1.00 0.00 C ATOM 761 CZ TYR A 55 -0.902 -9.452 4.687 1.00 0.00 C ATOM 762 OH TYR A 55 -0.692 -10.660 4.099 1.00 0.00 O ATOM 0 H TYR A 55 -1.393 -3.709 4.009 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.648 -5.313 5.068 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.832 -4.895 6.161 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.164 -5.504 7.124 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.411 -7.636 6.113 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.594 -6.414 5.096 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.918 -9.927 5.286 1.00 0.00 H new ATOM 0 HE2 TYR A 55 1.064 -8.692 4.221 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.518 -10.533 3.143 1.00 0.00 H new ATOM 772 N HIS A 56 -3.890 -3.423 6.947 1.00 0.00 N ATOM 773 CA HIS A 56 -4.074 -2.227 7.754 1.00 0.00 C ATOM 774 C HIS A 56 -2.747 -1.876 8.404 1.00 0.00 C ATOM 775 O HIS A 56 -2.005 -2.764 8.828 1.00 0.00 O ATOM 776 CB HIS A 56 -5.172 -2.412 8.814 1.00 0.00 C ATOM 777 CG HIS A 56 -5.964 -1.149 9.073 1.00 0.00 C ATOM 778 ND1 HIS A 56 -5.748 -0.207 10.053 1.00 0.00 N ATOM 779 CD2 HIS A 56 -7.022 -0.703 8.330 1.00 0.00 C ATOM 780 CE1 HIS A 56 -6.635 0.784 9.882 1.00 0.00 C ATOM 781 NE2 HIS A 56 -7.422 0.546 8.820 1.00 0.00 N ATOM 0 H HIS A 56 -4.410 -4.242 7.262 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.402 -1.412 7.109 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -5.852 -3.200 8.491 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.717 -2.746 9.746 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -5.037 -0.254 10.783 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -7.474 -1.228 7.502 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.707 1.657 10.514 1.00 0.00 H new ATOM 789 N GLU A 57 -2.461 -0.585 8.510 1.00 0.00 N ATOM 790 CA GLU A 57 -1.298 -0.088 9.205 1.00 0.00 C ATOM 791 C GLU A 57 -1.103 -0.725 10.576 1.00 0.00 C ATOM 792 O GLU A 57 -0.004 -1.156 10.923 1.00 0.00 O ATOM 793 CB GLU A 57 -1.348 1.436 9.214 1.00 0.00 C ATOM 794 CG GLU A 57 -2.659 1.975 9.773 1.00 0.00 C ATOM 795 CD GLU A 57 -3.218 3.140 8.972 1.00 0.00 C ATOM 796 OE1 GLU A 57 -2.390 4.013 8.615 1.00 0.00 O ATOM 797 OE2 GLU A 57 -4.443 3.126 8.707 1.00 0.00 O ATOM 0 H GLU A 57 -3.043 0.150 8.108 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.398 -0.388 8.668 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.519 1.820 9.808 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.211 1.807 8.198 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.395 1.171 9.795 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.503 2.293 10.804 1.00 0.00 H new ATOM 804 N ASP A 58 -2.189 -0.850 11.327 1.00 0.00 N ATOM 805 CA ASP A 58 -2.205 -1.515 12.610 1.00 0.00 C ATOM 806 C ASP A 58 -1.735 -2.960 12.497 1.00 0.00 C ATOM 807 O ASP A 58 -1.004 -3.458 13.358 1.00 0.00 O ATOM 808 CB ASP A 58 -3.629 -1.468 13.157 1.00 0.00 C ATOM 809 CG ASP A 58 -4.140 -0.047 13.280 1.00 0.00 C ATOM 810 OD1 ASP A 58 -4.421 0.507 12.196 1.00 0.00 O ATOM 811 OD2 ASP A 58 -4.222 0.453 14.419 1.00 0.00 O ATOM 0 H ASP A 58 -3.099 -0.482 11.050 1.00 0.00 H new ATOM 0 HA ASP A 58 -1.519 -1.003 13.285 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -4.289 -2.036 12.501 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -3.659 -1.950 14.134 1.00 0.00 H new ATOM 816 N PHE A 59 -2.165 -3.614 11.417 1.00 0.00 N ATOM 817 CA PHE A 59 -2.037 -5.048 11.216 1.00 0.00 C ATOM 818 C PHE A 59 -0.613 -5.410 10.816 1.00 0.00 C ATOM 819 O PHE A 59 -0.089 -6.436 11.241 1.00 0.00 O ATOM 820 CB PHE A 59 -3.050 -5.501 10.160 1.00 0.00 C ATOM 821 CG PHE A 59 -3.218 -7.001 10.039 1.00 0.00 C ATOM 822 CD1 PHE A 59 -2.358 -7.756 9.218 1.00 0.00 C ATOM 823 CD2 PHE A 59 -4.246 -7.646 10.752 1.00 0.00 C ATOM 824 CE1 PHE A 59 -2.533 -9.146 9.103 1.00 0.00 C ATOM 825 CE2 PHE A 59 -4.427 -9.034 10.628 1.00 0.00 C ATOM 826 CZ PHE A 59 -3.569 -9.785 9.807 1.00 0.00 C ATOM 0 H PHE A 59 -2.625 -3.142 10.638 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.250 -5.568 12.150 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -4.019 -5.059 10.394 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.745 -5.105 9.191 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.563 -7.266 8.676 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -4.897 -7.073 11.396 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -1.872 -9.723 8.474 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -5.226 -9.524 11.164 1.00 0.00 H new ATOM 0 HZ PHE A 59 -3.705 -10.853 9.717 1.00 0.00 H new ATOM 836 N VAL A 60 0.010 -4.573 9.981 1.00 0.00 N ATOM 837 CA VAL A 60 1.384 -4.781 9.545 1.00 0.00 C ATOM 838 C VAL A 60 2.294 -5.044 10.761 1.00 0.00 C ATOM 839 O VAL A 60 2.324 -4.201 11.658 1.00 0.00 O ATOM 840 CB VAL A 60 1.848 -3.565 8.729 1.00 0.00 C ATOM 841 CG1 VAL A 60 3.354 -3.650 8.463 1.00 0.00 C ATOM 842 CG2 VAL A 60 1.105 -3.534 7.388 1.00 0.00 C ATOM 0 H VAL A 60 -0.426 -3.737 9.593 1.00 0.00 H new ATOM 0 HA VAL A 60 1.443 -5.660 8.904 1.00 0.00 H new ATOM 0 HB VAL A 60 1.633 -2.659 9.295 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.671 -2.783 7.884 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.891 -3.669 9.412 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.574 -4.559 7.904 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.434 -2.671 6.809 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.319 -4.447 6.832 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.032 -3.462 7.568 1.00 0.00 H new ATOM 852 N PRO A 61 3.014 -6.179 10.824 1.00 0.00 N ATOM 853 CA PRO A 61 3.892 -6.511 11.944 1.00 0.00 C ATOM 854 C PRO A 61 4.910 -5.410 12.241 1.00 0.00 C ATOM 855 O PRO A 61 5.376 -4.741 11.326 1.00 0.00 O ATOM 856 CB PRO A 61 4.610 -7.800 11.537 1.00 0.00 C ATOM 857 CG PRO A 61 3.638 -8.461 10.565 1.00 0.00 C ATOM 858 CD PRO A 61 2.992 -7.270 9.862 1.00 0.00 C ATOM 0 HA PRO A 61 3.309 -6.626 12.858 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.570 -7.592 11.065 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.810 -8.437 12.399 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.153 -9.114 9.861 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.900 -9.072 11.085 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.541 -7.005 8.958 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.971 -7.502 9.558 1.00 0.00 H new ATOM 866 N GLU A 62 5.265 -5.232 13.512 1.00 0.00 N ATOM 867 CA GLU A 62 6.247 -4.337 14.074 1.00 0.00 C ATOM 868 C GLU A 62 7.544 -4.256 13.262 1.00 0.00 C ATOM 869 O GLU A 62 8.011 -3.154 12.976 1.00 0.00 O ATOM 870 CB GLU A 62 6.414 -4.834 15.507 1.00 0.00 C ATOM 871 CG GLU A 62 5.368 -4.224 16.459 1.00 0.00 C ATOM 872 CD GLU A 62 3.937 -4.403 15.964 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.602 -5.543 15.581 1.00 0.00 O ATOM 874 OE2 GLU A 62 3.216 -3.383 15.875 1.00 0.00 O ATOM 0 H GLU A 62 4.814 -5.778 14.246 1.00 0.00 H new ATOM 0 HA GLU A 62 5.926 -3.296 14.051 1.00 0.00 H new ATOM 0 HB2 GLU A 62 6.330 -5.921 15.525 1.00 0.00 H new ATOM 0 HB3 GLU A 62 7.414 -4.586 15.862 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.467 -4.684 17.442 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.574 -3.161 16.583 1.00 0.00 H new ATOM 881 N GLU A 63 8.098 -5.385 12.830 1.00 0.00 N ATOM 882 CA GLU A 63 9.225 -5.428 11.905 1.00 0.00 C ATOM 883 C GLU A 63 9.002 -4.469 10.724 1.00 0.00 C ATOM 884 O GLU A 63 9.891 -3.717 10.320 1.00 0.00 O ATOM 885 CB GLU A 63 9.419 -6.864 11.398 1.00 0.00 C ATOM 886 CG GLU A 63 9.582 -7.907 12.520 1.00 0.00 C ATOM 887 CD GLU A 63 8.279 -8.611 12.896 1.00 0.00 C ATOM 888 OE1 GLU A 63 7.336 -7.894 13.298 1.00 0.00 O ATOM 889 OE2 GLU A 63 8.244 -9.852 12.766 1.00 0.00 O ATOM 0 H GLU A 63 7.772 -6.308 13.117 1.00 0.00 H new ATOM 0 HA GLU A 63 10.124 -5.108 12.432 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.564 -7.139 10.781 1.00 0.00 H new ATOM 0 HB3 GLU A 63 10.299 -6.896 10.755 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.311 -8.654 12.207 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.988 -7.416 13.404 1.00 0.00 H new ATOM 896 N TRP A 64 7.784 -4.506 10.184 1.00 0.00 N ATOM 897 CA TRP A 64 7.336 -3.760 9.026 1.00 0.00 C ATOM 898 C TRP A 64 6.530 -2.505 9.400 1.00 0.00 C ATOM 899 O TRP A 64 6.167 -1.745 8.504 1.00 0.00 O ATOM 900 CB TRP A 64 6.553 -4.715 8.115 1.00 0.00 C ATOM 901 CG TRP A 64 7.332 -5.802 7.427 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.680 -5.865 7.283 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.807 -6.966 6.713 1.00 0.00 C ATOM 904 NE1 TRP A 64 9.014 -6.972 6.534 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.905 -7.695 6.174 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.516 -7.463 6.431 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.742 -8.848 5.399 1.00 0.00 C ATOM 908 CZ3 TRP A 64 5.336 -8.601 5.619 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.448 -9.271 5.075 1.00 0.00 C ATOM 0 H TRP A 64 7.046 -5.094 10.572 1.00 0.00 H new ATOM 0 HA TRP A 64 8.203 -3.376 8.489 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.771 -5.185 8.711 1.00 0.00 H new ATOM 0 HB3 TRP A 64 6.055 -4.120 7.349 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.384 -5.156 7.693 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.969 -7.223 6.278 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.652 -6.963 6.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.602 -9.404 5.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 4.339 -8.961 5.413 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.303 -10.109 4.409 1.00 0.00 H new ATOM 920 N LYS A 65 6.297 -2.200 10.687 1.00 0.00 N ATOM 921 CA LYS A 65 5.738 -0.929 11.108 1.00 0.00 C ATOM 922 C LYS A 65 6.661 0.214 10.642 1.00 0.00 C ATOM 923 O LYS A 65 6.223 1.348 10.454 1.00 0.00 O ATOM 924 CB LYS A 65 5.546 -0.970 12.626 1.00 0.00 C ATOM 925 CG LYS A 65 4.297 -1.726 13.122 1.00 0.00 C ATOM 926 CD LYS A 65 2.966 -1.095 12.711 1.00 0.00 C ATOM 927 CE LYS A 65 1.813 -1.421 13.679 1.00 0.00 C ATOM 928 NZ LYS A 65 1.590 -2.871 13.860 1.00 0.00 N ATOM 0 H LYS A 65 6.496 -2.838 11.458 1.00 0.00 H new ATOM 0 HA LYS A 65 4.764 -0.746 10.655 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.428 -1.430 13.073 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.499 0.054 12.996 1.00 0.00 H new ATOM 0 HG2 LYS A 65 4.332 -2.747 12.743 1.00 0.00 H new ATOM 0 HG3 LYS A 65 4.334 -1.788 14.210 1.00 0.00 H new ATOM 0 HD2 LYS A 65 3.087 -0.013 12.652 1.00 0.00 H new ATOM 0 HD3 LYS A 65 2.701 -1.441 11.712 1.00 0.00 H new ATOM 0 HE2 LYS A 65 2.024 -0.970 14.648 1.00 0.00 H new ATOM 0 HE3 LYS A 65 0.896 -0.964 13.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.585 -3.045 14.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.859 -3.375 12.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 2.168 -3.215 14.653 1.00 0.00 H new ATOM 942 N SER A 66 7.936 -0.095 10.393 1.00 0.00 N ATOM 943 CA SER A 66 8.877 0.782 9.720 1.00 0.00 C ATOM 944 C SER A 66 8.240 1.341 8.435 1.00 0.00 C ATOM 945 O SER A 66 8.274 2.548 8.182 1.00 0.00 O ATOM 946 CB SER A 66 10.122 -0.061 9.415 1.00 0.00 C ATOM 947 OG SER A 66 9.714 -1.328 8.915 1.00 0.00 O ATOM 0 H SER A 66 8.346 -0.989 10.664 1.00 0.00 H new ATOM 0 HA SER A 66 9.148 1.638 10.337 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.751 0.447 8.684 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.721 -0.188 10.317 1.00 0.00 H new ATOM 0 HG SER A 66 9.877 -2.016 9.594 1.00 0.00 H new ATOM 953 N TYR A 67 7.601 0.478 7.638 1.00 0.00 N ATOM 954 CA TYR A 67 6.898 0.921 6.447 1.00 0.00 C ATOM 955 C TYR A 67 5.751 1.861 6.798 1.00 0.00 C ATOM 956 O TYR A 67 5.489 2.764 6.024 1.00 0.00 O ATOM 957 CB TYR A 67 6.367 -0.236 5.596 1.00 0.00 C ATOM 958 CG TYR A 67 7.427 -1.080 4.913 1.00 0.00 C ATOM 959 CD1 TYR A 67 7.918 -0.679 3.661 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.893 -2.277 5.488 1.00 0.00 C ATOM 961 CE1 TYR A 67 8.869 -1.463 2.985 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.844 -3.065 4.812 1.00 0.00 C ATOM 963 CZ TYR A 67 9.340 -2.652 3.562 1.00 0.00 C ATOM 964 OH TYR A 67 10.265 -3.394 2.892 1.00 0.00 O ATOM 0 H TYR A 67 7.561 -0.528 7.802 1.00 0.00 H new ATOM 0 HA TYR A 67 7.639 1.455 5.852 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.763 -0.885 6.231 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.703 0.171 4.833 1.00 0.00 H new ATOM 0 HD1 TYR A 67 7.563 0.238 3.214 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.520 -2.592 6.451 1.00 0.00 H new ATOM 0 HE1 TYR A 67 9.238 -1.149 2.020 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.193 -3.987 5.253 1.00 0.00 H new ATOM 0 HH TYR A 67 10.275 -4.306 3.251 1.00 0.00 H new ATOM 974 N ILE A 68 5.048 1.694 7.921 1.00 0.00 N ATOM 975 CA ILE A 68 3.929 2.552 8.279 1.00 0.00 C ATOM 976 C ILE A 68 4.441 3.965 8.556 1.00 0.00 C ATOM 977 O ILE A 68 3.781 4.950 8.223 1.00 0.00 O ATOM 978 CB ILE A 68 3.186 1.918 9.465 1.00 0.00 C ATOM 979 CG1 ILE A 68 2.231 0.818 8.996 1.00 0.00 C ATOM 980 CG2 ILE A 68 2.387 2.944 10.265 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.861 -0.263 8.123 1.00 0.00 C ATOM 0 H ILE A 68 5.242 0.960 8.603 1.00 0.00 H new ATOM 0 HA ILE A 68 3.212 2.642 7.463 1.00 0.00 H new ATOM 0 HB ILE A 68 3.956 1.493 10.109 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.791 0.343 9.873 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.415 1.280 8.441 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.880 2.446 11.092 1.00 0.00 H new ATOM 0 HG22 ILE A 68 3.062 3.705 10.658 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.648 3.415 9.617 1.00 0.00 H new ATOM 0 HD11 ILE A 68 2.102 -0.994 7.844 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.275 0.192 7.223 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.657 -0.760 8.677 1.00 0.00 H new ATOM 993 N GLN A 69 5.634 4.072 9.140 1.00 0.00 N ATOM 994 CA GLN A 69 6.306 5.356 9.262 1.00 0.00 C ATOM 995 C GLN A 69 6.604 5.907 7.859 1.00 0.00 C ATOM 996 O GLN A 69 6.252 7.047 7.545 1.00 0.00 O ATOM 997 CB GLN A 69 7.544 5.183 10.154 1.00 0.00 C ATOM 998 CG GLN A 69 8.128 6.506 10.668 1.00 0.00 C ATOM 999 CD GLN A 69 9.065 7.166 9.661 1.00 0.00 C ATOM 1000 OE1 GLN A 69 10.076 6.591 9.276 1.00 0.00 O ATOM 1001 NE2 GLN A 69 8.746 8.379 9.227 1.00 0.00 N ATOM 0 H GLN A 69 6.150 3.285 9.534 1.00 0.00 H new ATOM 0 HA GLN A 69 5.677 6.101 9.749 1.00 0.00 H new ATOM 0 HB2 GLN A 69 7.281 4.557 11.007 1.00 0.00 H new ATOM 0 HB3 GLN A 69 8.313 4.651 9.593 1.00 0.00 H new ATOM 0 HG2 GLN A 69 7.313 7.191 10.903 1.00 0.00 H new ATOM 0 HG3 GLN A 69 8.669 6.323 11.596 1.00 0.00 H new ATOM 0 HE21 GLN A 69 7.898 8.835 9.564 1.00 0.00 H new ATOM 0 HE22 GLN A 69 9.349 8.856 8.556 1.00 0.00 H new ATOM 1010 N LYS A 70 7.210 5.088 6.992 1.00 0.00 N ATOM 1011 CA LYS A 70 7.656 5.513 5.671 1.00 0.00 C ATOM 1012 C LYS A 70 6.488 6.005 4.821 1.00 0.00 C ATOM 1013 O LYS A 70 6.581 7.054 4.182 1.00 0.00 O ATOM 1014 CB LYS A 70 8.401 4.360 4.984 1.00 0.00 C ATOM 1015 CG LYS A 70 8.985 4.676 3.601 1.00 0.00 C ATOM 1016 CD LYS A 70 10.275 5.514 3.546 1.00 0.00 C ATOM 1017 CE LYS A 70 10.183 7.005 3.916 1.00 0.00 C ATOM 1018 NZ LYS A 70 9.089 7.738 3.240 1.00 0.00 N ATOM 0 H LYS A 70 7.403 4.107 7.193 1.00 0.00 H new ATOM 0 HA LYS A 70 8.340 6.354 5.786 1.00 0.00 H new ATOM 0 HB2 LYS A 70 9.213 4.037 5.636 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.717 3.517 4.885 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.177 3.731 3.093 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.221 5.198 3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 70 11.004 5.049 4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 70 10.676 5.445 2.535 1.00 0.00 H new ATOM 0 HE2 LYS A 70 10.049 7.091 4.994 1.00 0.00 H new ATOM 0 HE3 LYS A 70 11.130 7.486 3.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 9.087 8.729 3.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 9.233 7.704 2.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 8.177 7.297 3.477 1.00 0.00 H new ATOM 1032 N ASN A 71 5.423 5.212 4.800 1.00 0.00 N ATOM 1033 CA ASN A 71 4.107 5.460 4.280 1.00 0.00 C ATOM 1034 C ASN A 71 3.605 6.848 4.620 1.00 0.00 C ATOM 1035 O ASN A 71 3.084 7.553 3.762 1.00 0.00 O ATOM 1036 CB ASN A 71 3.202 4.435 4.957 1.00 0.00 C ATOM 1037 CG ASN A 71 1.818 4.494 4.399 1.00 0.00 C ATOM 1038 OD1 ASN A 71 0.875 4.941 5.047 1.00 0.00 O ATOM 1039 ND2 ASN A 71 1.768 4.008 3.179 1.00 0.00 N ATOM 0 H ASN A 71 5.481 4.274 5.196 1.00 0.00 H new ATOM 0 HA ASN A 71 4.116 5.384 3.193 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.612 3.435 4.818 1.00 0.00 H new ATOM 0 HB3 ASN A 71 3.174 4.622 6.030 1.00 0.00 H new ATOM 0 HD21 ASN A 71 0.880 3.978 2.678 1.00 0.00 H new ATOM 0 HD22 ASN A 71 2.617 3.661 2.733 1.00 0.00 H new ATOM 1046 N ARG A 72 3.743 7.218 5.892 1.00 0.00 N ATOM 1047 CA ARG A 72 3.310 8.503 6.370 1.00 0.00 C ATOM 1048 C ARG A 72 4.228 9.542 5.712 1.00 0.00 C ATOM 1049 O ARG A 72 3.802 10.390 4.926 1.00 0.00 O ATOM 1050 CB ARG A 72 3.423 8.468 7.909 1.00 0.00 C ATOM 1051 CG ARG A 72 2.150 8.913 8.644 1.00 0.00 C ATOM 1052 CD ARG A 72 1.426 7.738 9.327 1.00 0.00 C ATOM 1053 NE ARG A 72 1.153 6.613 8.409 1.00 0.00 N ATOM 1054 CZ ARG A 72 0.124 5.751 8.517 1.00 0.00 C ATOM 1055 NH1 ARG A 72 -0.728 5.812 9.541 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -0.096 4.812 7.598 1.00 0.00 N ATOM 0 H ARG A 72 4.160 6.626 6.610 1.00 0.00 H new ATOM 0 HA ARG A 72 2.280 8.757 6.120 1.00 0.00 H new ATOM 0 HB2 ARG A 72 3.673 7.454 8.221 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.249 9.109 8.216 1.00 0.00 H new ATOM 0 HG2 ARG A 72 2.409 9.662 9.393 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.473 9.391 7.936 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.032 7.381 10.160 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.485 8.093 9.747 1.00 0.00 H new ATOM 0 HE ARG A 72 1.797 6.478 7.629 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -0.607 6.522 10.263 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -1.500 5.149 9.602 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.522 4.734 6.790 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -0.882 4.171 7.702 1.00 0.00 H new ATOM 1070 N ASP A 73 5.521 9.422 6.013 1.00 0.00 N ATOM 1071 CA ASP A 73 6.566 10.372 5.697 1.00 0.00 C ATOM 1072 C ASP A 73 6.687 10.674 4.207 1.00 0.00 C ATOM 1073 O ASP A 73 7.107 11.764 3.825 1.00 0.00 O ATOM 1074 CB ASP A 73 7.852 9.706 6.188 1.00 0.00 C ATOM 1075 CG ASP A 73 9.104 10.367 5.658 1.00 0.00 C ATOM 1076 OD1 ASP A 73 9.528 11.361 6.280 1.00 0.00 O ATOM 1077 OD2 ASP A 73 9.569 9.905 4.595 1.00 0.00 O ATOM 0 H ASP A 73 5.879 8.608 6.513 1.00 0.00 H new ATOM 0 HA ASP A 73 6.353 11.332 6.167 1.00 0.00 H new ATOM 0 HB2 ASP A 73 7.871 9.727 7.278 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.848 8.658 5.889 1.00 0.00 H new ATOM 1082 N PHE A 74 6.365 9.687 3.373 1.00 0.00 N ATOM 1083 CA PHE A 74 6.317 9.849 1.926 1.00 0.00 C ATOM 1084 C PHE A 74 5.573 11.121 1.521 1.00 0.00 C ATOM 1085 O PHE A 74 6.032 11.852 0.646 1.00 0.00 O ATOM 1086 CB PHE A 74 5.706 8.625 1.247 1.00 0.00 C ATOM 1087 CG PHE A 74 6.712 7.780 0.496 1.00 0.00 C ATOM 1088 CD1 PHE A 74 7.302 8.298 -0.671 1.00 0.00 C ATOM 1089 CD2 PHE A 74 7.052 6.489 0.936 1.00 0.00 C ATOM 1090 CE1 PHE A 74 8.294 7.567 -1.342 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.100 5.794 0.307 1.00 0.00 C ATOM 1092 CZ PHE A 74 8.753 6.355 -0.803 1.00 0.00 C ATOM 0 H PHE A 74 6.129 8.746 3.688 1.00 0.00 H new ATOM 0 HA PHE A 74 7.347 9.946 1.584 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.218 8.008 2.001 1.00 0.00 H new ATOM 0 HB3 PHE A 74 4.932 8.954 0.554 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.991 9.260 -1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.511 6.034 1.753 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.703 7.936 -2.271 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.404 4.826 0.678 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.605 5.856 -1.240 1.00 0.00 H new ATOM 1102 N PHE A 75 4.411 11.350 2.132 1.00 0.00 N ATOM 1103 CA PHE A 75 3.487 12.398 1.723 1.00 0.00 C ATOM 1104 C PHE A 75 3.383 13.476 2.797 1.00 0.00 C ATOM 1105 O PHE A 75 3.177 14.647 2.489 1.00 0.00 O ATOM 1106 CB PHE A 75 2.130 11.770 1.428 1.00 0.00 C ATOM 1107 CG PHE A 75 2.214 10.470 0.651 1.00 0.00 C ATOM 1108 CD1 PHE A 75 2.725 10.468 -0.659 1.00 0.00 C ATOM 1109 CD2 PHE A 75 1.934 9.253 1.297 1.00 0.00 C ATOM 1110 CE1 PHE A 75 2.969 9.249 -1.313 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.149 8.035 0.633 1.00 0.00 C ATOM 1112 CZ PHE A 75 2.680 8.035 -0.667 1.00 0.00 C ATOM 0 H PHE A 75 4.085 10.807 2.931 1.00 0.00 H new ATOM 0 HA PHE A 75 3.857 12.883 0.820 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.612 11.587 2.370 1.00 0.00 H new ATOM 0 HB3 PHE A 75 1.526 12.481 0.865 1.00 0.00 H new ATOM 0 HD1 PHE A 75 2.929 11.402 -1.161 1.00 0.00 H new ATOM 0 HD2 PHE A 75 1.552 9.255 2.307 1.00 0.00 H new ATOM 0 HE1 PHE A 75 3.379 9.245 -2.312 1.00 0.00 H new ATOM 0 HE2 PHE A 75 1.907 7.102 1.120 1.00 0.00 H new ATOM 0 HZ PHE A 75 2.867 7.099 -1.172 1.00 0.00 H new ATOM 1122 N LYS A 76 3.499 13.080 4.066 1.00 0.00 N ATOM 1123 CA LYS A 76 3.543 13.982 5.186 1.00 0.00 C ATOM 1124 C LYS A 76 4.961 14.492 5.299 1.00 0.00 C ATOM 1125 O LYS A 76 5.913 13.729 5.186 1.00 0.00 O ATOM 1126 CB LYS A 76 3.273 13.228 6.478 1.00 0.00 C ATOM 1127 CG LYS A 76 1.796 12.968 6.792 1.00 0.00 C ATOM 1128 CD LYS A 76 0.988 12.191 5.732 1.00 0.00 C ATOM 1129 CE LYS A 76 0.228 13.089 4.736 1.00 0.00 C ATOM 1130 NZ LYS A 76 -0.743 12.315 3.933 1.00 0.00 N ATOM 0 H LYS A 76 3.565 12.098 4.335 1.00 0.00 H new ATOM 0 HA LYS A 76 2.808 14.773 5.039 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.792 12.270 6.435 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.709 13.790 7.304 1.00 0.00 H new ATOM 0 HG2 LYS A 76 1.740 12.419 7.732 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.308 13.929 6.954 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.666 11.544 5.176 1.00 0.00 H new ATOM 0 HD3 LYS A 76 0.273 11.543 6.239 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.295 13.875 5.281 1.00 0.00 H new ATOM 0 HE3 LYS A 76 0.940 13.580 4.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -1.604 12.880 3.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -0.324 12.084 3.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -0.985 11.436 4.433 1.00 0.00 H new ATOM 1144 N LYS A 77 5.089 15.759 5.617 1.00 0.00 N ATOM 1145 CA LYS A 77 6.323 16.466 5.851 1.00 0.00 C ATOM 1146 C LYS A 77 5.965 17.592 6.816 1.00 0.00 C ATOM 1147 O LYS A 77 6.906 18.124 7.440 1.00 0.00 O ATOM 1148 CB LYS A 77 6.808 17.022 4.512 1.00 0.00 C ATOM 1149 CG LYS A 77 7.582 16.029 3.629 1.00 0.00 C ATOM 1150 CD LYS A 77 8.993 15.732 4.169 1.00 0.00 C ATOM 1151 CE LYS A 77 9.296 14.230 4.270 1.00 0.00 C ATOM 1152 NZ LYS A 77 8.520 13.579 5.330 1.00 0.00 N ATOM 1153 OXT LYS A 77 4.748 17.874 6.911 1.00 0.00 O ATOM 0 H LYS A 77 4.275 16.364 5.726 1.00 0.00 H new ATOM 0 HA LYS A 77 7.114 15.841 6.266 1.00 0.00 H new ATOM 0 HB2 LYS A 77 5.945 17.383 3.953 1.00 0.00 H new ATOM 0 HB3 LYS A 77 7.446 17.884 4.705 1.00 0.00 H new ATOM 0 HG2 LYS A 77 7.021 15.097 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 77 7.661 16.431 2.619 1.00 0.00 H new ATOM 0 HD2 LYS A 77 9.731 16.202 3.519 1.00 0.00 H new ATOM 0 HD3 LYS A 77 9.101 16.185 5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.077 13.752 3.315 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.360 14.088 4.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.066 12.786 5.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.316 14.266 6.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.626 13.222 4.936 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.452 -3.968 -5.000 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.184 -4.799 -7.072 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.193 -3.004 -5.728 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.344 -5.402 -4.781 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.215 -6.105 -5.662 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.027 -2.851 -6.888 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.702 -3.518 -3.763 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.925 -4.953 -6.390 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.490 3.672 -2.770 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.584 3.215 -0.217 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.285 2.234 -1.737 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.912 1.356 -1.679 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.740 3.194 -1.394 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -9.049 4.348 -1.239 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.180 1.680 -3.390 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -8.223 1.148 -0.048 1.00 0.00 S