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 Single : A 1 ALA N :NH3+ 175:sc= 1.54 (180deg=1.51) USER MOD Single : A 2 TYR OH : rot 113:sc= 1.24 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.523 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 150:sc= 3.53 (180deg=1.47!) USER MOD Single : A 15 SER OG : rot 74:sc= 0.931 USER MOD Single : A 24 CYS SG : rot -41:sc= 0.725 USER MOD Single : A 26 HIS : no HD1:sc= -0.386 X(o=-0.39,f=-0.69) USER MOD Single : A 31 GLN : amide:sc= -2.48 K(o=-2.5,f=-4.9!) USER MOD Single : A 32 TYR OH : rot -56:sc= 1.25 USER MOD Single : A 33 TYR OH : rot -10:sc= 0.0726 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 54:sc= 1.22 USER MOD Single : A 56 HIS : no HE2:sc= 1.15 K(o=1.1,f=-4.9!) USER MOD Single : A 65 LYS NZ :NH3+ -168:sc= 3.6 (180deg=3.48) USER MOD Single : A 66 SER OG : rot -107:sc= 1.1 USER MOD Single : A 67 TYR OH : rot -167:sc= 1.27 USER MOD Single : A 69 GLN : amide:sc= -0.416 X(o=-0.42,f=-0.2) USER MOD Single : A 70 LYS NZ :NH3+ -139:sc= 2.58 (180deg=2.18) USER MOD Single : A 71 ASN : amide:sc= 1.34 K(o=1.3,f=-0.84) USER MOD Single : A 76 LYS NZ :NH3+ 176:sc= 0.322 (180deg=0.0247) USER MOD Single : A 77 LYS NZ :NH3+ -144:sc= 1.73 (180deg=-3.25!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.192 3.345 7.732 1.00 0.00 N ATOM 2 CA ALA A 1 -5.760 3.202 6.341 1.00 0.00 C ATOM 3 C ALA A 1 -5.192 1.809 6.076 1.00 0.00 C ATOM 4 O ALA A 1 -4.786 1.116 7.013 1.00 0.00 O ATOM 5 CB ALA A 1 -4.746 4.282 6.016 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.494 4.325 7.903 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.987 2.701 7.916 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.402 3.110 8.367 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.625 3.321 5.688 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.423 4.178 4.980 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.201 5.262 6.157 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.885 4.183 6.677 1.00 0.00 H new ATOM 13 N TYR A 2 -5.139 1.423 4.797 1.00 0.00 N ATOM 14 CA TYR A 2 -4.498 0.200 4.331 1.00 0.00 C ATOM 15 C TYR A 2 -3.122 0.539 3.773 1.00 0.00 C ATOM 16 O TYR A 2 -2.952 1.601 3.181 1.00 0.00 O ATOM 17 CB TYR A 2 -5.358 -0.465 3.255 1.00 0.00 C ATOM 18 CG TYR A 2 -6.540 -1.233 3.805 1.00 0.00 C ATOM 19 CD1 TYR A 2 -7.720 -0.553 4.162 1.00 0.00 C ATOM 20 CD2 TYR A 2 -6.474 -2.632 3.935 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.842 -1.278 4.593 1.00 0.00 C ATOM 22 CE2 TYR A 2 -7.616 -3.358 4.306 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.814 -2.681 4.592 1.00 0.00 C ATOM 24 OH TYR A 2 -9.942 -3.388 4.864 1.00 0.00 O ATOM 0 H TYR A 2 -5.553 1.970 4.042 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.389 -0.496 5.163 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.721 0.300 2.569 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.735 -1.144 2.673 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.762 0.525 4.104 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.544 -3.148 3.749 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.727 -0.756 4.925 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.574 -4.435 4.372 1.00 0.00 H new ATOM 0 HH TYR A 2 -10.230 -3.867 4.059 1.00 0.00 H new ATOM 34 N VAL A 3 -2.138 -0.339 3.988 1.00 0.00 N ATOM 35 CA VAL A 3 -0.746 -0.070 3.637 1.00 0.00 C ATOM 36 C VAL A 3 -0.050 -1.256 2.956 1.00 0.00 C ATOM 37 O VAL A 3 -0.309 -2.417 3.275 1.00 0.00 O ATOM 38 CB VAL A 3 0.017 0.417 4.881 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.451 0.799 4.508 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.667 1.664 5.449 1.00 0.00 C ATOM 0 H VAL A 3 -2.287 -1.255 4.410 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.742 0.722 2.888 1.00 0.00 H new ATOM 0 HB VAL A 3 0.023 -0.388 5.615 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.979 1.142 5.398 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.963 -0.070 4.094 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.434 1.597 3.766 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.125 2.007 6.330 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.671 2.452 4.696 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.693 1.422 5.726 1.00 0.00 H new ATOM 50 N ILE A 4 0.852 -0.919 2.023 1.00 0.00 N ATOM 51 CA ILE A 4 1.775 -1.801 1.318 1.00 0.00 C ATOM 52 C ILE A 4 3.109 -1.759 2.066 1.00 0.00 C ATOM 53 O ILE A 4 3.619 -0.678 2.369 1.00 0.00 O ATOM 54 CB ILE A 4 1.939 -1.306 -0.131 1.00 0.00 C ATOM 55 CG1 ILE A 4 0.610 -1.448 -0.891 1.00 0.00 C ATOM 56 CG2 ILE A 4 3.012 -2.125 -0.856 1.00 0.00 C ATOM 57 CD1 ILE A 4 0.563 -0.720 -2.235 1.00 0.00 C ATOM 0 H ILE A 4 0.958 0.050 1.724 1.00 0.00 H new ATOM 0 HA ILE A 4 1.404 -2.825 1.284 1.00 0.00 H new ATOM 0 HB ILE A 4 2.238 -0.258 -0.102 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.415 -2.507 -1.060 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.196 -1.072 -0.261 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.116 -1.763 -1.879 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.964 -2.020 -0.335 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.720 -3.175 -0.870 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.411 -0.876 -2.699 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.723 0.346 -2.077 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.343 -1.111 -2.888 1.00 0.00 H new ATOM 69 N THR A 5 3.660 -2.934 2.376 1.00 0.00 N ATOM 70 CA THR A 5 4.794 -3.087 3.266 1.00 0.00 C ATOM 71 C THR A 5 6.063 -3.513 2.523 1.00 0.00 C ATOM 72 O THR A 5 6.895 -2.670 2.182 1.00 0.00 O ATOM 73 CB THR A 5 4.382 -4.124 4.323 1.00 0.00 C ATOM 74 OG1 THR A 5 3.833 -5.257 3.668 1.00 0.00 O ATOM 75 CG2 THR A 5 3.305 -3.549 5.241 1.00 0.00 C ATOM 0 H THR A 5 3.317 -3.819 2.003 1.00 0.00 H new ATOM 0 HA THR A 5 5.043 -2.133 3.730 1.00 0.00 H new ATOM 0 HB THR A 5 5.261 -4.394 4.908 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.569 -5.925 4.335 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.024 -4.295 5.984 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.691 -2.663 5.745 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.430 -3.278 4.650 1.00 0.00 H new ATOM 83 N GLU A 6 6.183 -4.830 2.313 1.00 0.00 N ATOM 84 CA GLU A 6 7.380 -5.528 1.865 1.00 0.00 C ATOM 85 C GLU A 6 7.118 -6.550 0.737 1.00 0.00 C ATOM 86 O GLU A 6 7.638 -6.343 -0.363 1.00 0.00 O ATOM 87 CB GLU A 6 8.092 -6.029 3.130 1.00 0.00 C ATOM 88 CG GLU A 6 9.300 -6.926 2.881 1.00 0.00 C ATOM 89 CD GLU A 6 10.156 -7.078 4.137 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.437 -6.034 4.770 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.493 -8.231 4.470 1.00 0.00 O ATOM 0 H GLU A 6 5.400 -5.467 2.461 1.00 0.00 H new ATOM 0 HA GLU A 6 8.069 -4.865 1.342 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.414 -5.166 3.713 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.373 -6.575 3.740 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.963 -7.908 2.549 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.905 -6.508 2.076 1.00 0.00 H new ATOM 98 N PRO A 7 6.334 -7.631 0.933 1.00 0.00 N ATOM 99 CA PRO A 7 6.039 -8.572 -0.139 1.00 0.00 C ATOM 100 C PRO A 7 5.145 -7.905 -1.186 1.00 0.00 C ATOM 101 O PRO A 7 3.923 -7.989 -1.142 1.00 0.00 O ATOM 102 CB PRO A 7 5.416 -9.815 0.503 1.00 0.00 C ATOM 103 CG PRO A 7 5.047 -9.402 1.927 1.00 0.00 C ATOM 104 CD PRO A 7 5.738 -8.060 2.182 1.00 0.00 C ATOM 0 HA PRO A 7 6.937 -8.880 -0.675 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.536 -10.142 -0.050 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.119 -10.648 0.506 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.966 -9.309 2.037 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.377 -10.151 2.646 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.020 -7.321 2.538 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.500 -8.162 2.955 1.00 0.00 H new ATOM 112 N CYS A 8 5.807 -7.221 -2.113 1.00 0.00 N ATOM 113 CA CYS A 8 5.271 -6.315 -3.116 1.00 0.00 C ATOM 114 C CYS A 8 6.457 -5.742 -3.900 1.00 0.00 C ATOM 115 O CYS A 8 6.421 -5.694 -5.128 1.00 0.00 O ATOM 116 CB CYS A 8 4.477 -5.200 -2.470 1.00 0.00 C ATOM 117 SG CYS A 8 4.316 -3.716 -3.486 1.00 0.00 S ATOM 0 H CYS A 8 6.822 -7.295 -2.186 1.00 0.00 H new ATOM 0 HA CYS A 8 4.593 -6.850 -3.780 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.481 -5.571 -2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.953 -4.931 -1.527 1.00 0.00 H new ATOM 122 N ILE A 9 7.508 -5.333 -3.175 1.00 0.00 N ATOM 123 CA ILE A 9 8.736 -4.808 -3.758 1.00 0.00 C ATOM 124 C ILE A 9 9.260 -5.736 -4.859 1.00 0.00 C ATOM 125 O ILE A 9 9.340 -6.949 -4.661 1.00 0.00 O ATOM 126 CB ILE A 9 9.749 -4.519 -2.630 1.00 0.00 C ATOM 127 CG1 ILE A 9 9.411 -3.149 -2.011 1.00 0.00 C ATOM 128 CG2 ILE A 9 11.223 -4.538 -3.060 1.00 0.00 C ATOM 129 CD1 ILE A 9 8.860 -3.264 -0.600 1.00 0.00 C ATOM 0 H ILE A 9 7.522 -5.361 -2.155 1.00 0.00 H new ATOM 0 HA ILE A 9 8.546 -3.859 -4.260 1.00 0.00 H new ATOM 0 HB ILE A 9 9.650 -5.332 -1.911 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.308 -2.530 -1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.682 -2.640 -2.641 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.856 -4.324 -2.199 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.473 -5.521 -3.459 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.388 -3.782 -3.828 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.639 -2.269 -0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.947 -3.859 -0.613 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.598 -3.747 0.041 1.00 0.00 H new ATOM 141 N GLY A 10 9.595 -5.168 -6.023 1.00 0.00 N ATOM 142 CA GLY A 10 10.007 -5.922 -7.193 1.00 0.00 C ATOM 143 C GLY A 10 9.859 -5.133 -8.496 1.00 0.00 C ATOM 144 O GLY A 10 9.010 -5.462 -9.321 1.00 0.00 O ATOM 0 H GLY A 10 9.585 -4.159 -6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.047 -6.226 -7.075 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.414 -6.834 -7.258 1.00 0.00 H new ATOM 148 N THR A 11 10.734 -4.146 -8.708 1.00 0.00 N ATOM 149 CA THR A 11 10.962 -3.376 -9.931 1.00 0.00 C ATOM 150 C THR A 11 9.775 -2.556 -10.450 1.00 0.00 C ATOM 151 O THR A 11 9.909 -1.343 -10.610 1.00 0.00 O ATOM 152 CB THR A 11 11.705 -4.187 -11.015 1.00 0.00 C ATOM 153 OG1 THR A 11 12.137 -3.322 -12.047 1.00 0.00 O ATOM 154 CG2 THR A 11 10.927 -5.331 -11.675 1.00 0.00 C ATOM 0 H THR A 11 11.356 -3.839 -7.960 1.00 0.00 H new ATOM 0 HA THR A 11 11.647 -2.588 -9.619 1.00 0.00 H new ATOM 0 HB THR A 11 12.523 -4.654 -10.466 1.00 0.00 H new ATOM 0 HG1 THR A 11 12.609 -3.840 -12.732 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.559 -5.820 -12.416 1.00 0.00 H new ATOM 0 HG22 THR A 11 10.631 -6.055 -10.916 1.00 0.00 H new ATOM 0 HG23 THR A 11 10.037 -4.932 -12.163 1.00 0.00 H new ATOM 162 N LYS A 12 8.639 -3.182 -10.766 1.00 0.00 N ATOM 163 CA LYS A 12 7.450 -2.477 -11.210 1.00 0.00 C ATOM 164 C LYS A 12 6.261 -3.426 -11.161 1.00 0.00 C ATOM 165 O LYS A 12 6.412 -4.630 -11.361 1.00 0.00 O ATOM 166 CB LYS A 12 7.647 -1.876 -12.620 1.00 0.00 C ATOM 167 CG LYS A 12 6.807 -0.611 -12.860 1.00 0.00 C ATOM 168 CD LYS A 12 7.237 0.566 -11.964 1.00 0.00 C ATOM 169 CE LYS A 12 8.090 1.606 -12.702 1.00 0.00 C ATOM 170 NZ LYS A 12 8.541 2.660 -11.774 1.00 0.00 N ATOM 0 H LYS A 12 8.525 -4.194 -10.719 1.00 0.00 H new ATOM 0 HA LYS A 12 7.258 -1.638 -10.541 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.701 -1.637 -12.763 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.386 -2.625 -13.367 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.892 -0.316 -13.906 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.757 -0.837 -12.677 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.348 1.053 -11.563 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.800 0.181 -11.114 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.953 1.120 -13.156 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.512 2.050 -13.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.457 3.035 -12.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.840 3.428 -11.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.644 2.261 -10.819 1.00 0.00 H new ATOM 184 N CYS A 13 5.084 -2.862 -10.892 1.00 0.00 N ATOM 185 CA CYS A 13 3.827 -3.565 -10.730 1.00 0.00 C ATOM 186 C CYS A 13 2.718 -2.609 -11.186 1.00 0.00 C ATOM 187 O CYS A 13 2.967 -1.417 -11.364 1.00 0.00 O ATOM 188 CB CYS A 13 3.670 -3.935 -9.278 1.00 0.00 C ATOM 189 SG CYS A 13 2.277 -5.025 -8.916 1.00 0.00 S ATOM 0 H CYS A 13 4.984 -1.853 -10.777 1.00 0.00 H new ATOM 0 HA CYS A 13 3.785 -4.481 -11.319 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.587 -4.418 -8.940 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.558 -3.021 -8.695 1.00 0.00 H new ATOM 194 N ALA A 14 1.511 -3.136 -11.379 1.00 0.00 N ATOM 195 CA ALA A 14 0.250 -2.441 -11.592 1.00 0.00 C ATOM 196 C ALA A 14 -0.791 -3.339 -10.906 1.00 0.00 C ATOM 197 O ALA A 14 -0.400 -4.402 -10.429 1.00 0.00 O ATOM 198 CB ALA A 14 -0.016 -2.268 -13.089 1.00 0.00 C ATOM 0 H ALA A 14 1.383 -4.148 -11.391 1.00 0.00 H new ATOM 0 HA ALA A 14 0.234 -1.431 -11.182 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.962 -1.747 -13.233 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.790 -1.687 -13.537 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.065 -3.247 -13.565 1.00 0.00 H new ATOM 204 N SER A 15 -2.074 -2.965 -10.852 1.00 0.00 N ATOM 205 CA SER A 15 -3.185 -3.676 -10.196 1.00 0.00 C ATOM 206 C SER A 15 -3.747 -2.803 -9.078 1.00 0.00 C ATOM 207 O SER A 15 -4.862 -2.303 -9.194 1.00 0.00 O ATOM 208 CB SER A 15 -2.888 -5.100 -9.679 1.00 0.00 C ATOM 209 OG SER A 15 -2.473 -5.956 -10.726 1.00 0.00 O ATOM 0 H SER A 15 -2.388 -2.101 -11.294 1.00 0.00 H new ATOM 0 HA SER A 15 -3.918 -3.844 -10.985 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.112 -5.056 -8.915 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.780 -5.509 -9.205 1.00 0.00 H new ATOM 0 HG SER A 15 -1.556 -5.731 -10.988 1.00 0.00 H new ATOM 215 N CYS A 16 -2.971 -2.544 -8.018 1.00 0.00 N ATOM 216 CA CYS A 16 -3.379 -1.600 -6.976 1.00 0.00 C ATOM 217 C CYS A 16 -3.262 -0.146 -7.470 1.00 0.00 C ATOM 218 O CYS A 16 -2.959 0.742 -6.683 1.00 0.00 O ATOM 219 CB CYS A 16 -2.576 -1.803 -5.701 1.00 0.00 C ATOM 220 SG CYS A 16 -0.787 -1.558 -5.858 1.00 0.00 S ATOM 0 H CYS A 16 -2.060 -2.975 -7.862 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.426 -1.797 -6.746 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.954 -1.118 -4.942 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.756 -2.814 -5.336 1.00 0.00 H new ATOM 225 N VAL A 17 -3.493 0.132 -8.759 1.00 0.00 N ATOM 226 CA VAL A 17 -3.375 1.471 -9.310 1.00 0.00 C ATOM 227 C VAL A 17 -4.764 1.947 -9.721 1.00 0.00 C ATOM 228 O VAL A 17 -5.406 2.722 -9.013 1.00 0.00 O ATOM 229 CB VAL A 17 -2.351 1.497 -10.456 1.00 0.00 C ATOM 230 CG1 VAL A 17 -2.162 2.905 -11.038 1.00 0.00 C ATOM 231 CG2 VAL A 17 -0.999 0.957 -9.981 1.00 0.00 C ATOM 0 H VAL A 17 -3.767 -0.573 -9.444 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.992 2.167 -8.563 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.747 0.858 -11.245 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.429 2.870 -11.844 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.113 3.268 -11.428 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.810 3.578 -10.256 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.287 0.983 -10.806 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.628 1.573 -9.162 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.118 -0.070 -9.637 1.00 0.00 H new ATOM 241 N GLU A 18 -5.263 1.426 -10.840 1.00 0.00 N ATOM 242 CA GLU A 18 -6.448 1.885 -11.548 1.00 0.00 C ATOM 243 C GLU A 18 -7.786 1.552 -10.867 1.00 0.00 C ATOM 244 O GLU A 18 -8.806 1.410 -11.539 1.00 0.00 O ATOM 245 CB GLU A 18 -6.363 1.343 -12.981 1.00 0.00 C ATOM 246 CG GLU A 18 -6.341 -0.195 -13.025 1.00 0.00 C ATOM 247 CD GLU A 18 -4.944 -0.817 -13.059 1.00 0.00 C ATOM 248 OE1 GLU A 18 -4.279 -0.808 -11.997 1.00 0.00 O ATOM 249 OE2 GLU A 18 -4.560 -1.288 -14.149 1.00 0.00 O ATOM 0 H GLU A 18 -4.824 0.628 -11.299 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.448 2.975 -11.543 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.214 1.708 -13.556 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.464 1.731 -13.461 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.872 -0.577 -12.153 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.892 -0.527 -13.905 1.00 0.00 H new ATOM 256 N VAL A 19 -7.790 1.435 -9.539 1.00 0.00 N ATOM 257 CA VAL A 19 -8.951 1.060 -8.743 1.00 0.00 C ATOM 258 C VAL A 19 -9.180 2.018 -7.564 1.00 0.00 C ATOM 259 O VAL A 19 -10.314 2.152 -7.105 1.00 0.00 O ATOM 260 CB VAL A 19 -8.803 -0.413 -8.308 1.00 0.00 C ATOM 261 CG1 VAL A 19 -7.693 -0.617 -7.265 1.00 0.00 C ATOM 262 CG2 VAL A 19 -10.131 -0.984 -7.797 1.00 0.00 C ATOM 0 H VAL A 19 -6.958 1.605 -8.974 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.851 1.149 -9.351 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.509 -0.963 -9.202 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.635 -1.672 -6.997 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.739 -0.296 -7.682 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.917 -0.028 -6.375 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.990 -2.023 -7.499 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.470 -0.404 -6.939 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -10.878 -0.932 -8.589 1.00 0.00 H new ATOM 272 N CYS A 20 -8.136 2.672 -7.037 1.00 0.00 N ATOM 273 CA CYS A 20 -8.267 3.406 -5.788 1.00 0.00 C ATOM 274 C CYS A 20 -9.081 4.704 -5.956 1.00 0.00 C ATOM 275 O CYS A 20 -8.746 5.550 -6.787 1.00 0.00 O ATOM 276 CB CYS A 20 -6.910 3.697 -5.215 1.00 0.00 C ATOM 277 SG CYS A 20 -6.851 4.774 -3.763 1.00 0.00 S ATOM 0 H CYS A 20 -7.206 2.704 -7.455 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.820 2.775 -5.092 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.441 2.748 -4.953 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.301 4.149 -5.998 1.00 0.00 H new ATOM 282 N PRO A 21 -10.141 4.892 -5.153 1.00 0.00 N ATOM 283 CA PRO A 21 -10.847 6.152 -5.065 1.00 0.00 C ATOM 284 C PRO A 21 -9.889 7.219 -4.528 1.00 0.00 C ATOM 285 O PRO A 21 -9.369 7.081 -3.423 1.00 0.00 O ATOM 286 CB PRO A 21 -12.033 5.917 -4.119 1.00 0.00 C ATOM 287 CG PRO A 21 -11.765 4.585 -3.412 1.00 0.00 C ATOM 288 CD PRO A 21 -10.576 3.960 -4.140 1.00 0.00 C ATOM 0 HA PRO A 21 -11.211 6.501 -6.032 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -12.121 6.729 -3.397 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -12.971 5.881 -4.673 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.540 4.741 -2.357 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.638 3.935 -3.459 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -9.767 3.750 -3.441 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.861 3.010 -4.592 1.00 0.00 H new ATOM 296 N VAL A 22 -9.688 8.291 -5.302 1.00 0.00 N ATOM 297 CA VAL A 22 -8.819 9.422 -4.982 1.00 0.00 C ATOM 298 C VAL A 22 -7.333 9.061 -5.181 1.00 0.00 C ATOM 299 O VAL A 22 -6.457 9.683 -4.585 1.00 0.00 O ATOM 300 CB VAL A 22 -9.162 10.061 -3.610 1.00 0.00 C ATOM 301 CG1 VAL A 22 -8.610 11.491 -3.463 1.00 0.00 C ATOM 302 CG2 VAL A 22 -10.681 10.188 -3.402 1.00 0.00 C ATOM 0 H VAL A 22 -10.147 8.396 -6.207 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.017 10.219 -5.699 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.706 9.392 -2.880 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.881 11.887 -2.484 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.524 11.474 -3.560 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.034 12.126 -4.241 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -10.879 10.640 -2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.104 10.815 -4.186 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.138 9.199 -3.442 1.00 0.00 H new ATOM 312 N ASP A 23 -7.058 8.071 -6.040 1.00 0.00 N ATOM 313 CA ASP A 23 -5.752 7.700 -6.581 1.00 0.00 C ATOM 314 C ASP A 23 -4.579 7.832 -5.598 1.00 0.00 C ATOM 315 O ASP A 23 -3.480 8.240 -5.977 1.00 0.00 O ATOM 316 CB ASP A 23 -5.502 8.524 -7.860 1.00 0.00 C ATOM 317 CG ASP A 23 -6.604 8.381 -8.906 1.00 0.00 C ATOM 318 OD1 ASP A 23 -7.706 8.921 -8.653 1.00 0.00 O ATOM 319 OD2 ASP A 23 -6.322 7.755 -9.949 1.00 0.00 O ATOM 0 H ASP A 23 -7.798 7.468 -6.398 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.791 6.633 -6.801 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.403 9.576 -7.591 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.553 8.217 -8.300 1.00 0.00 H new ATOM 324 N CYS A 24 -4.764 7.450 -4.333 1.00 0.00 N ATOM 325 CA CYS A 24 -3.747 7.628 -3.301 1.00 0.00 C ATOM 326 C CYS A 24 -2.780 6.445 -3.269 1.00 0.00 C ATOM 327 O CYS A 24 -2.425 5.947 -2.199 1.00 0.00 O ATOM 328 CB CYS A 24 -4.393 7.923 -1.946 1.00 0.00 C ATOM 329 SG CYS A 24 -5.222 6.486 -1.235 1.00 0.00 S ATOM 0 H CYS A 24 -5.621 7.010 -3.998 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.143 8.501 -3.549 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.628 8.274 -1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.114 8.732 -2.062 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.858 5.845 -2.170 1.00 0.00 H new ATOM 335 N ILE A 25 -2.345 6.015 -4.456 1.00 0.00 N ATOM 336 CA ILE A 25 -1.372 4.960 -4.697 1.00 0.00 C ATOM 337 C ILE A 25 -0.258 5.592 -5.538 1.00 0.00 C ATOM 338 O ILE A 25 -0.515 6.175 -6.588 1.00 0.00 O ATOM 339 CB ILE A 25 -2.031 3.693 -5.299 1.00 0.00 C ATOM 340 CG1 ILE A 25 -3.315 3.927 -6.116 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.415 2.747 -4.149 1.00 0.00 C ATOM 342 CD1 ILE A 25 -3.099 4.744 -7.395 1.00 0.00 C ATOM 0 H ILE A 25 -2.688 6.424 -5.326 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.934 4.578 -3.775 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.285 3.292 -5.985 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.745 2.962 -6.382 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.045 4.439 -5.489 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.881 1.849 -4.556 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.520 2.471 -3.591 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.117 3.250 -3.483 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.050 4.865 -7.914 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.699 5.724 -7.137 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.395 4.224 -8.044 1.00 0.00 H new ATOM 354 N HIS A 26 0.978 5.539 -5.038 1.00 0.00 N ATOM 355 CA HIS A 26 2.115 6.284 -5.539 1.00 0.00 C ATOM 356 C HIS A 26 3.319 5.387 -5.751 1.00 0.00 C ATOM 357 O HIS A 26 3.582 4.521 -4.925 1.00 0.00 O ATOM 358 CB HIS A 26 2.491 7.258 -4.433 1.00 0.00 C ATOM 359 CG HIS A 26 1.339 8.151 -4.043 1.00 0.00 C ATOM 360 ND1 HIS A 26 0.673 9.019 -4.879 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.596 8.026 -2.900 1.00 0.00 C ATOM 362 CE1 HIS A 26 -0.430 9.434 -4.234 1.00 0.00 C ATOM 363 NE2 HIS A 26 -0.523 8.856 -3.027 1.00 0.00 N ATOM 0 H HIS A 26 1.215 4.949 -4.240 1.00 0.00 H new ATOM 0 HA HIS A 26 1.855 6.756 -6.486 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.828 6.700 -3.559 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.329 7.872 -4.762 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.831 7.399 -2.053 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.145 10.138 -4.633 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.263 8.994 -2.338 1.00 0.00 H new ATOM 371 N GLU A 27 4.098 5.633 -6.797 1.00 0.00 N ATOM 372 CA GLU A 27 5.312 4.871 -7.009 1.00 0.00 C ATOM 373 C GLU A 27 6.435 5.305 -6.071 1.00 0.00 C ATOM 374 O GLU A 27 6.706 6.494 -5.926 1.00 0.00 O ATOM 375 CB GLU A 27 5.799 4.976 -8.457 1.00 0.00 C ATOM 376 CG GLU A 27 4.921 4.146 -9.388 1.00 0.00 C ATOM 377 CD GLU A 27 5.405 4.204 -10.829 1.00 0.00 C ATOM 378 OE1 GLU A 27 6.636 4.299 -11.016 1.00 0.00 O ATOM 379 OE2 GLU A 27 4.546 4.102 -11.730 1.00 0.00 O ATOM 0 H GLU A 27 3.910 6.346 -7.502 1.00 0.00 H new ATOM 0 HA GLU A 27 5.057 3.834 -6.791 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.788 6.019 -8.774 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.832 4.634 -8.523 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.912 3.110 -9.050 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.894 4.507 -9.336 1.00 0.00 H new ATOM 386 N GLY A 28 7.124 4.321 -5.491 1.00 0.00 N ATOM 387 CA GLY A 28 8.389 4.508 -4.790 1.00 0.00 C ATOM 388 C GLY A 28 9.478 3.974 -5.733 1.00 0.00 C ATOM 389 O GLY A 28 10.430 3.322 -5.314 1.00 0.00 O ATOM 0 H GLY A 28 6.808 3.351 -5.497 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.555 5.560 -4.558 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.394 3.968 -3.843 1.00 0.00 H new ATOM 393 N GLU A 29 9.284 4.236 -7.033 1.00 0.00 N ATOM 394 CA GLU A 29 9.979 3.717 -8.200 1.00 0.00 C ATOM 395 C GLU A 29 9.721 2.218 -8.344 1.00 0.00 C ATOM 396 O GLU A 29 9.096 1.774 -9.305 1.00 0.00 O ATOM 397 CB GLU A 29 11.468 4.102 -8.205 1.00 0.00 C ATOM 398 CG GLU A 29 12.175 3.685 -9.504 1.00 0.00 C ATOM 399 CD GLU A 29 11.553 4.322 -10.741 1.00 0.00 C ATOM 400 OE1 GLU A 29 11.698 5.553 -10.880 1.00 0.00 O ATOM 401 OE2 GLU A 29 10.902 3.575 -11.507 1.00 0.00 O ATOM 0 H GLU A 29 8.553 4.890 -7.314 1.00 0.00 H new ATOM 0 HA GLU A 29 9.572 4.191 -9.093 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.563 5.180 -8.073 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.965 3.632 -7.357 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.227 3.964 -9.446 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.138 2.600 -9.601 1.00 0.00 H new ATOM 408 N ASP A 30 10.187 1.444 -7.370 1.00 0.00 N ATOM 409 CA ASP A 30 10.218 -0.013 -7.432 1.00 0.00 C ATOM 410 C ASP A 30 8.815 -0.635 -7.396 1.00 0.00 C ATOM 411 O ASP A 30 8.593 -1.727 -7.914 1.00 0.00 O ATOM 412 CB ASP A 30 11.092 -0.538 -6.286 1.00 0.00 C ATOM 413 CG ASP A 30 11.071 -2.057 -6.226 1.00 0.00 C ATOM 414 OD1 ASP A 30 10.141 -2.587 -5.585 1.00 0.00 O ATOM 415 OD2 ASP A 30 11.964 -2.684 -6.836 1.00 0.00 O ATOM 0 H ASP A 30 10.561 1.819 -6.498 1.00 0.00 H new ATOM 0 HA ASP A 30 10.648 -0.309 -8.389 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.117 -0.191 -6.419 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.738 -0.130 -5.339 1.00 0.00 H new ATOM 420 N GLN A 31 7.854 0.055 -6.781 1.00 0.00 N ATOM 421 CA GLN A 31 6.547 -0.494 -6.473 1.00 0.00 C ATOM 422 C GLN A 31 5.580 0.663 -6.276 1.00 0.00 C ATOM 423 O GLN A 31 6.022 1.809 -6.210 1.00 0.00 O ATOM 424 CB GLN A 31 6.642 -1.357 -5.204 1.00 0.00 C ATOM 425 CG GLN A 31 7.535 -0.799 -4.093 1.00 0.00 C ATOM 426 CD GLN A 31 7.400 0.685 -3.816 1.00 0.00 C ATOM 427 OE1 GLN A 31 8.329 1.459 -4.015 1.00 0.00 O ATOM 428 NE2 GLN A 31 6.230 1.091 -3.354 1.00 0.00 N ATOM 0 H GLN A 31 7.970 1.023 -6.482 1.00 0.00 H new ATOM 0 HA GLN A 31 6.189 -1.126 -7.286 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.638 -1.495 -4.804 1.00 0.00 H new ATOM 0 HB3 GLN A 31 7.013 -2.343 -5.483 1.00 0.00 H new ATOM 0 HG2 GLN A 31 7.318 -1.342 -3.173 1.00 0.00 H new ATOM 0 HG3 GLN A 31 8.574 -1.008 -4.349 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.480 0.417 -3.201 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.077 2.079 -3.151 1.00 0.00 H new ATOM 437 N TYR A 32 4.288 0.356 -6.142 1.00 0.00 N ATOM 438 CA TYR A 32 3.285 1.315 -5.711 1.00 0.00 C ATOM 439 C TYR A 32 3.151 1.224 -4.189 1.00 0.00 C ATOM 440 O TYR A 32 3.437 0.179 -3.605 1.00 0.00 O ATOM 441 CB TYR A 32 1.952 1.076 -6.424 1.00 0.00 C ATOM 442 CG TYR A 32 1.919 1.665 -7.818 1.00 0.00 C ATOM 443 CD1 TYR A 32 2.540 0.995 -8.889 1.00 0.00 C ATOM 444 CD2 TYR A 32 1.357 2.939 -8.022 1.00 0.00 C ATOM 445 CE1 TYR A 32 2.594 1.600 -10.157 1.00 0.00 C ATOM 446 CE2 TYR A 32 1.349 3.508 -9.305 1.00 0.00 C ATOM 447 CZ TYR A 32 1.978 2.844 -10.371 1.00 0.00 C ATOM 448 OH TYR A 32 2.037 3.441 -11.591 1.00 0.00 O ATOM 0 H TYR A 32 3.912 -0.573 -6.332 1.00 0.00 H new ATOM 0 HA TYR A 32 3.595 2.325 -5.979 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.764 0.004 -6.483 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.146 1.509 -5.832 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.974 0.018 -8.737 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.931 3.480 -7.190 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.110 1.107 -10.968 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.859 4.456 -9.473 1.00 0.00 H new ATOM 0 HH TYR A 32 2.974 3.540 -11.862 1.00 0.00 H new ATOM 458 N TYR A 33 2.774 2.338 -3.563 1.00 0.00 N ATOM 459 CA TYR A 33 2.714 2.599 -2.140 1.00 0.00 C ATOM 460 C TYR A 33 1.497 3.474 -1.853 1.00 0.00 C ATOM 461 O TYR A 33 1.333 4.526 -2.466 1.00 0.00 O ATOM 462 CB TYR A 33 4.016 3.313 -1.732 1.00 0.00 C ATOM 463 CG TYR A 33 4.853 2.570 -0.706 1.00 0.00 C ATOM 464 CD1 TYR A 33 4.888 1.163 -0.697 1.00 0.00 C ATOM 465 CD2 TYR A 33 5.700 3.279 0.161 1.00 0.00 C ATOM 466 CE1 TYR A 33 5.741 0.473 0.163 1.00 0.00 C ATOM 467 CE2 TYR A 33 6.512 2.582 1.076 1.00 0.00 C ATOM 468 CZ TYR A 33 6.530 1.175 1.082 1.00 0.00 C ATOM 469 OH TYR A 33 7.314 0.492 1.964 1.00 0.00 O ATOM 0 H TYR A 33 2.476 3.154 -4.098 1.00 0.00 H new ATOM 0 HA TYR A 33 2.618 1.676 -1.569 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.620 3.476 -2.625 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.766 4.296 -1.333 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.245 0.610 -1.366 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.729 4.358 0.126 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.793 -0.605 0.120 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.124 3.130 1.777 1.00 0.00 H new ATOM 0 HH TYR A 33 7.086 -0.461 1.934 1.00 0.00 H new ATOM 479 N ILE A 34 0.627 3.029 -0.948 1.00 0.00 N ATOM 480 CA ILE A 34 -0.589 3.729 -0.588 1.00 0.00 C ATOM 481 C ILE A 34 -0.243 4.904 0.332 1.00 0.00 C ATOM 482 O ILE A 34 0.629 4.746 1.181 1.00 0.00 O ATOM 483 CB ILE A 34 -1.546 2.738 0.105 1.00 0.00 C ATOM 484 CG1 ILE A 34 -2.081 1.692 -0.897 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.694 3.501 0.779 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.734 0.489 -0.213 1.00 0.00 C ATOM 0 H ILE A 34 0.757 2.155 -0.439 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.082 4.126 -1.475 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.993 2.198 0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.808 2.167 -1.556 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.260 1.345 -1.525 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.365 2.793 1.266 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.288 4.187 1.523 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.246 4.066 0.028 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.090 -0.211 -0.969 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.003 -0.008 0.425 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.575 0.827 0.393 1.00 0.00 H new ATOM 498 N ASP A 35 -0.915 6.058 0.203 1.00 0.00 N ATOM 499 CA ASP A 35 -0.808 7.119 1.205 1.00 0.00 C ATOM 500 C ASP A 35 -1.742 6.744 2.362 1.00 0.00 C ATOM 501 O ASP A 35 -2.960 6.820 2.195 1.00 0.00 O ATOM 502 CB ASP A 35 -1.202 8.500 0.666 1.00 0.00 C ATOM 503 CG ASP A 35 -0.868 9.594 1.665 1.00 0.00 C ATOM 504 OD1 ASP A 35 -1.079 9.373 2.872 1.00 0.00 O ATOM 505 OD2 ASP A 35 -0.436 10.693 1.259 1.00 0.00 O ATOM 0 H ASP A 35 -1.532 6.275 -0.580 1.00 0.00 H new ATOM 0 HA ASP A 35 0.233 7.196 1.517 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.681 8.689 -0.273 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.270 8.517 0.447 1.00 0.00 H new ATOM 510 N PRO A 36 -1.225 6.352 3.535 1.00 0.00 N ATOM 511 CA PRO A 36 -2.065 5.947 4.641 1.00 0.00 C ATOM 512 C PRO A 36 -2.749 7.124 5.344 1.00 0.00 C ATOM 513 O PRO A 36 -3.440 6.924 6.338 1.00 0.00 O ATOM 514 CB PRO A 36 -1.142 5.253 5.631 1.00 0.00 C ATOM 515 CG PRO A 36 0.289 5.489 5.169 1.00 0.00 C ATOM 516 CD PRO A 36 0.169 6.358 3.917 1.00 0.00 C ATOM 0 HA PRO A 36 -2.865 5.308 4.268 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -1.290 5.649 6.636 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.359 4.186 5.674 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.874 5.989 5.941 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.792 4.547 4.948 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.510 7.374 4.117 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.792 5.965 3.113 1.00 0.00 H new ATOM 524 N ASP A 37 -2.474 8.356 4.940 1.00 0.00 N ATOM 525 CA ASP A 37 -3.208 9.524 5.396 1.00 0.00 C ATOM 526 C ASP A 37 -4.326 9.852 4.402 1.00 0.00 C ATOM 527 O ASP A 37 -5.420 10.208 4.832 1.00 0.00 O ATOM 528 CB ASP A 37 -2.221 10.666 5.627 1.00 0.00 C ATOM 529 CG ASP A 37 -2.887 12.029 5.666 1.00 0.00 C ATOM 530 OD1 ASP A 37 -3.339 12.419 6.759 1.00 0.00 O ATOM 531 OD2 ASP A 37 -2.830 12.684 4.602 1.00 0.00 O ATOM 0 H ASP A 37 -1.727 8.573 4.280 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.703 9.338 6.349 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.694 10.499 6.566 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.472 10.657 4.835 1.00 0.00 H new ATOM 536 N VAL A 38 -4.094 9.704 3.089 1.00 0.00 N ATOM 537 CA VAL A 38 -5.145 10.038 2.127 1.00 0.00 C ATOM 538 C VAL A 38 -6.142 8.882 1.948 1.00 0.00 C ATOM 539 O VAL A 38 -7.323 9.139 1.714 1.00 0.00 O ATOM 540 CB VAL A 38 -4.553 10.559 0.805 1.00 0.00 C ATOM 541 CG1 VAL A 38 -5.659 11.004 -0.155 1.00 0.00 C ATOM 542 CG2 VAL A 38 -3.648 11.772 1.058 1.00 0.00 C ATOM 0 H VAL A 38 -3.221 9.368 2.683 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.729 10.863 2.536 1.00 0.00 H new ATOM 0 HB VAL A 38 -3.982 9.740 0.368 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.213 11.367 -1.081 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.312 10.159 -0.374 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.241 11.803 0.305 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.240 12.125 0.111 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.229 12.569 1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.832 11.485 1.721 1.00 0.00 H new ATOM 552 N CYS A 39 -5.705 7.621 2.047 1.00 0.00 N ATOM 553 CA CYS A 39 -6.601 6.472 1.922 1.00 0.00 C ATOM 554 C CYS A 39 -7.759 6.562 2.923 1.00 0.00 C ATOM 555 O CYS A 39 -7.549 6.632 4.133 1.00 0.00 O ATOM 556 CB CYS A 39 -5.842 5.186 2.117 1.00 0.00 C ATOM 557 SG CYS A 39 -6.885 3.718 2.281 1.00 0.00 S ATOM 0 H CYS A 39 -4.730 7.373 2.214 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.020 6.483 0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.168 5.045 1.272 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.221 5.277 3.008 1.00 0.00 H new ATOM 562 N ILE A 40 -8.992 6.525 2.413 1.00 0.00 N ATOM 563 CA ILE A 40 -10.208 6.702 3.197 1.00 0.00 C ATOM 564 C ILE A 40 -10.719 5.366 3.762 1.00 0.00 C ATOM 565 O ILE A 40 -11.928 5.158 3.840 1.00 0.00 O ATOM 566 CB ILE A 40 -11.262 7.432 2.337 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.557 6.675 1.026 1.00 0.00 C ATOM 568 CG2 ILE A 40 -10.802 8.867 2.039 1.00 0.00 C ATOM 569 CD1 ILE A 40 -12.814 7.187 0.321 1.00 0.00 C ATOM 0 H ILE A 40 -9.173 6.368 1.422 1.00 0.00 H new ATOM 0 HA ILE A 40 -9.992 7.321 4.068 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.190 7.467 2.908 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.704 6.772 0.355 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.673 5.613 1.242 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -11.554 9.371 1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -10.669 9.408 2.976 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.856 8.841 1.498 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -12.974 6.619 -0.596 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -13.675 7.065 0.978 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -12.690 8.242 0.077 1.00 0.00 H new ATOM 581 N ASP A 41 -9.806 4.463 4.148 1.00 0.00 N ATOM 582 CA ASP A 41 -10.105 3.136 4.698 1.00 0.00 C ATOM 583 C ASP A 41 -11.199 2.409 3.906 1.00 0.00 C ATOM 584 O ASP A 41 -12.142 1.858 4.475 1.00 0.00 O ATOM 585 CB ASP A 41 -10.421 3.223 6.203 1.00 0.00 C ATOM 586 CG ASP A 41 -9.166 3.354 7.039 1.00 0.00 C ATOM 587 OD1 ASP A 41 -8.446 2.341 7.203 1.00 0.00 O ATOM 588 OD2 ASP A 41 -8.861 4.467 7.504 1.00 0.00 O ATOM 0 H ASP A 41 -8.804 4.644 4.083 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.209 2.525 4.590 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.071 4.078 6.388 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.970 2.333 6.510 1.00 0.00 H new ATOM 593 N CYS A 42 -11.058 2.393 2.578 1.00 0.00 N ATOM 594 CA CYS A 42 -11.946 1.639 1.704 1.00 0.00 C ATOM 595 C CYS A 42 -11.485 0.179 1.595 1.00 0.00 C ATOM 596 O CYS A 42 -10.462 -0.192 2.163 1.00 0.00 O ATOM 597 CB CYS A 42 -12.078 2.321 0.362 1.00 0.00 C ATOM 598 SG CYS A 42 -11.095 1.669 -1.008 1.00 0.00 S ATOM 0 H CYS A 42 -10.325 2.903 2.084 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.945 1.617 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.127 2.286 0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -11.818 3.372 0.492 1.00 0.00 H new ATOM 603 N GLY A 43 -12.231 -0.641 0.851 1.00 0.00 N ATOM 604 CA GLY A 43 -11.849 -1.998 0.489 1.00 0.00 C ATOM 605 C GLY A 43 -11.886 -2.114 -1.032 1.00 0.00 C ATOM 606 O GLY A 43 -12.972 -2.186 -1.605 1.00 0.00 O ATOM 0 H GLY A 43 -13.140 -0.368 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -10.851 -2.225 0.863 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.530 -2.718 0.942 1.00 0.00 H new ATOM 610 N ALA A 44 -10.722 -2.097 -1.694 1.00 0.00 N ATOM 611 CA ALA A 44 -10.643 -2.178 -3.152 1.00 0.00 C ATOM 612 C ALA A 44 -9.254 -2.616 -3.619 1.00 0.00 C ATOM 613 O ALA A 44 -9.122 -3.596 -4.344 1.00 0.00 O ATOM 614 CB ALA A 44 -11.032 -0.834 -3.776 1.00 0.00 C ATOM 0 H ALA A 44 -9.815 -2.027 -1.234 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.349 -2.938 -3.486 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.970 -0.905 -4.862 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -12.052 -0.580 -3.487 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.352 -0.059 -3.424 1.00 0.00 H new ATOM 620 N CYS A 45 -8.217 -1.875 -3.220 1.00 0.00 N ATOM 621 CA CYS A 45 -6.826 -2.213 -3.499 1.00 0.00 C ATOM 622 C CYS A 45 -6.463 -3.539 -2.809 1.00 0.00 C ATOM 623 O CYS A 45 -5.841 -4.421 -3.409 1.00 0.00 O ATOM 624 CB CYS A 45 -5.937 -1.063 -3.087 1.00 0.00 C ATOM 625 SG CYS A 45 -6.001 -0.642 -1.329 1.00 0.00 S ATOM 0 H CYS A 45 -8.326 -1.012 -2.687 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.675 -2.366 -4.567 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.908 -1.306 -3.350 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.214 -0.183 -3.667 1.00 0.00 H new ATOM 630 N GLU A 46 -6.894 -3.715 -1.555 1.00 0.00 N ATOM 631 CA GLU A 46 -6.800 -5.001 -0.885 1.00 0.00 C ATOM 632 C GLU A 46 -7.468 -6.086 -1.736 1.00 0.00 C ATOM 633 O GLU A 46 -8.493 -5.854 -2.372 1.00 0.00 O ATOM 634 CB GLU A 46 -7.379 -4.936 0.533 1.00 0.00 C ATOM 635 CG GLU A 46 -8.824 -4.413 0.587 1.00 0.00 C ATOM 636 CD GLU A 46 -9.663 -5.239 1.555 1.00 0.00 C ATOM 637 OE1 GLU A 46 -9.938 -6.406 1.205 1.00 0.00 O ATOM 638 OE2 GLU A 46 -9.995 -4.705 2.634 1.00 0.00 O ATOM 0 H GLU A 46 -7.311 -2.976 -0.989 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.748 -5.264 -0.775 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.345 -5.932 0.976 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.746 -4.293 1.145 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.826 -3.368 0.897 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.267 -4.451 -0.408 1.00 0.00 H new ATOM 645 N ALA A 47 -6.820 -7.248 -1.832 1.00 0.00 N ATOM 646 CA ALA A 47 -7.256 -8.389 -2.624 1.00 0.00 C ATOM 647 C ALA A 47 -7.088 -8.172 -4.133 1.00 0.00 C ATOM 648 O ALA A 47 -7.056 -9.149 -4.876 1.00 0.00 O ATOM 649 CB ALA A 47 -8.678 -8.814 -2.246 1.00 0.00 C ATOM 0 H ALA A 47 -5.944 -7.422 -1.340 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.592 -9.217 -2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -8.976 -9.668 -2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.707 -9.091 -1.192 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.364 -7.986 -2.422 1.00 0.00 H new ATOM 655 N VAL A 48 -6.942 -6.925 -4.604 1.00 0.00 N ATOM 656 CA VAL A 48 -6.582 -6.679 -5.994 1.00 0.00 C ATOM 657 C VAL A 48 -5.106 -7.027 -6.177 1.00 0.00 C ATOM 658 O VAL A 48 -4.736 -7.580 -7.212 1.00 0.00 O ATOM 659 CB VAL A 48 -6.975 -5.256 -6.427 1.00 0.00 C ATOM 660 CG1 VAL A 48 -6.143 -4.737 -7.601 1.00 0.00 C ATOM 661 CG2 VAL A 48 -8.455 -5.240 -6.825 1.00 0.00 C ATOM 0 H VAL A 48 -7.068 -6.083 -4.043 1.00 0.00 H new ATOM 0 HA VAL A 48 -7.147 -7.323 -6.668 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.785 -4.600 -5.577 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.468 -3.729 -7.860 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.090 -4.718 -7.320 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.278 -5.393 -8.461 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.738 -4.233 -7.133 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -8.617 -5.931 -7.652 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -9.064 -5.544 -5.974 1.00 0.00 H new ATOM 671 N CYS A 49 -4.258 -6.745 -5.180 1.00 0.00 N ATOM 672 CA CYS A 49 -2.899 -7.272 -5.205 1.00 0.00 C ATOM 673 C CYS A 49 -3.013 -8.806 -5.156 1.00 0.00 C ATOM 674 O CYS A 49 -3.539 -9.333 -4.172 1.00 0.00 O ATOM 675 CB CYS A 49 -2.092 -6.772 -4.031 1.00 0.00 C ATOM 676 SG CYS A 49 -0.352 -7.205 -4.084 1.00 0.00 S ATOM 0 H CYS A 49 -4.485 -6.170 -4.369 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.384 -6.940 -6.107 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.182 -5.687 -3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.525 -7.170 -3.113 1.00 0.00 H new ATOM 681 N PRO A 50 -2.548 -9.552 -6.174 1.00 0.00 N ATOM 682 CA PRO A 50 -2.740 -10.996 -6.227 1.00 0.00 C ATOM 683 C PRO A 50 -2.098 -11.705 -5.031 1.00 0.00 C ATOM 684 O PRO A 50 -2.504 -12.804 -4.666 1.00 0.00 O ATOM 685 CB PRO A 50 -2.145 -11.455 -7.563 1.00 0.00 C ATOM 686 CG PRO A 50 -1.221 -10.316 -7.997 1.00 0.00 C ATOM 687 CD PRO A 50 -1.804 -9.072 -7.326 1.00 0.00 C ATOM 0 HA PRO A 50 -3.798 -11.253 -6.166 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.594 -12.389 -7.450 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -2.926 -11.633 -8.302 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.194 -10.495 -7.678 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.204 -10.210 -9.082 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.014 -8.386 -7.022 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.454 -8.527 -8.011 1.00 0.00 H new ATOM 695 N VAL A 51 -1.097 -11.070 -4.417 1.00 0.00 N ATOM 696 CA VAL A 51 -0.387 -11.592 -3.261 1.00 0.00 C ATOM 697 C VAL A 51 -1.170 -11.301 -1.969 1.00 0.00 C ATOM 698 O VAL A 51 -0.960 -11.970 -0.961 1.00 0.00 O ATOM 699 CB VAL A 51 1.061 -11.048 -3.236 1.00 0.00 C ATOM 700 CG1 VAL A 51 1.526 -10.491 -4.591 1.00 0.00 C ATOM 701 CG2 VAL A 51 1.273 -9.950 -2.193 1.00 0.00 C ATOM 0 H VAL A 51 -0.755 -10.159 -4.721 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.313 -12.677 -3.334 1.00 0.00 H new ATOM 0 HB VAL A 51 1.656 -11.924 -2.977 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.549 -10.126 -4.503 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.485 -11.280 -5.342 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.873 -9.671 -4.891 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.309 -9.611 -2.227 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.610 -9.112 -2.407 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.052 -10.343 -1.201 1.00 0.00 H new ATOM 711 N SER A 52 -2.046 -10.287 -1.985 1.00 0.00 N ATOM 712 CA SER A 52 -2.793 -9.819 -0.825 1.00 0.00 C ATOM 713 C SER A 52 -1.869 -9.481 0.351 1.00 0.00 C ATOM 714 O SER A 52 -2.093 -9.928 1.475 1.00 0.00 O ATOM 715 CB SER A 52 -3.873 -10.841 -0.462 1.00 0.00 C ATOM 716 OG SER A 52 -4.742 -11.014 -1.566 1.00 0.00 O ATOM 0 H SER A 52 -2.255 -9.759 -2.832 1.00 0.00 H new ATOM 0 HA SER A 52 -3.292 -8.883 -1.078 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.414 -11.792 -0.193 1.00 0.00 H new ATOM 0 HB3 SER A 52 -4.435 -10.501 0.408 1.00 0.00 H new ATOM 0 HG SER A 52 -5.434 -11.669 -1.338 1.00 0.00 H new ATOM 722 N ALA A 53 -0.847 -8.659 0.084 1.00 0.00 N ATOM 723 CA ALA A 53 0.065 -8.133 1.099 1.00 0.00 C ATOM 724 C ALA A 53 -0.490 -6.870 1.754 1.00 0.00 C ATOM 725 O ALA A 53 -0.030 -6.475 2.823 1.00 0.00 O ATOM 726 CB ALA A 53 1.419 -7.816 0.465 1.00 0.00 C ATOM 0 H ALA A 53 -0.630 -8.337 -0.859 1.00 0.00 H new ATOM 0 HA ALA A 53 0.179 -8.897 1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.094 -7.424 1.226 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.842 -8.725 0.037 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.288 -7.072 -0.321 1.00 0.00 H new ATOM 732 N ILE A 54 -1.443 -6.206 1.096 1.00 0.00 N ATOM 733 CA ILE A 54 -2.040 -4.986 1.604 1.00 0.00 C ATOM 734 C ILE A 54 -2.818 -5.335 2.872 1.00 0.00 C ATOM 735 O ILE A 54 -3.770 -6.113 2.807 1.00 0.00 O ATOM 736 CB ILE A 54 -2.940 -4.345 0.529 1.00 0.00 C ATOM 737 CG1 ILE A 54 -2.116 -4.020 -0.729 1.00 0.00 C ATOM 738 CG2 ILE A 54 -3.543 -3.050 1.094 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.941 -3.555 -1.933 1.00 0.00 C ATOM 0 H ILE A 54 -1.817 -6.506 0.196 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.274 -4.251 1.849 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.733 -5.042 0.259 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.391 -3.245 -0.481 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.550 -4.906 -1.015 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -4.182 -2.588 0.342 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -4.134 -3.280 1.980 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.741 -2.362 1.362 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.276 -3.349 -2.772 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.648 -4.336 -2.213 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.487 -2.648 -1.672 1.00 0.00 H new ATOM 751 N TYR A 55 -2.425 -4.770 4.016 1.00 0.00 N ATOM 752 CA TYR A 55 -3.098 -4.956 5.286 1.00 0.00 C ATOM 753 C TYR A 55 -3.371 -3.594 5.899 1.00 0.00 C ATOM 754 O TYR A 55 -2.784 -2.595 5.495 1.00 0.00 O ATOM 755 CB TYR A 55 -2.188 -5.758 6.217 1.00 0.00 C ATOM 756 CG TYR A 55 -1.909 -7.180 5.772 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.969 -8.029 5.398 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.580 -7.623 5.631 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.699 -9.255 4.770 1.00 0.00 C ATOM 760 CE2 TYR A 55 -0.313 -8.874 5.049 1.00 0.00 C ATOM 761 CZ TYR A 55 -1.369 -9.661 4.567 1.00 0.00 C ATOM 762 OH TYR A 55 -1.097 -10.773 3.832 1.00 0.00 O ATOM 0 H TYR A 55 -1.611 -4.158 4.077 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.037 -5.490 5.141 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.239 -5.231 6.315 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.641 -5.786 7.208 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.990 -7.737 5.595 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.235 -7.001 5.970 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.513 -9.886 4.443 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.704 -9.229 4.973 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.529 -10.699 2.955 1.00 0.00 H new ATOM 772 N HIS A 56 -4.246 -3.561 6.900 1.00 0.00 N ATOM 773 CA HIS A 56 -4.489 -2.354 7.666 1.00 0.00 C ATOM 774 C HIS A 56 -3.206 -1.948 8.376 1.00 0.00 C ATOM 775 O HIS A 56 -2.450 -2.813 8.823 1.00 0.00 O ATOM 776 CB HIS A 56 -5.616 -2.607 8.677 1.00 0.00 C ATOM 777 CG HIS A 56 -6.625 -1.496 8.753 1.00 0.00 C ATOM 778 ND1 HIS A 56 -6.675 -0.492 9.693 1.00 0.00 N ATOM 779 CD2 HIS A 56 -7.766 -1.418 8.004 1.00 0.00 C ATOM 780 CE1 HIS A 56 -7.827 0.174 9.509 1.00 0.00 C ATOM 781 NE2 HIS A 56 -8.530 -0.364 8.500 1.00 0.00 N ATOM 0 H HIS A 56 -4.799 -4.365 7.197 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.796 -1.544 7.004 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.128 -3.532 8.412 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.179 -2.756 9.664 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -5.967 -0.291 10.400 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -8.028 -2.059 7.175 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -8.144 1.025 10.093 1.00 0.00 H new ATOM 789 N GLU A 57 -2.960 -0.646 8.512 1.00 0.00 N ATOM 790 CA GLU A 57 -1.789 -0.176 9.216 1.00 0.00 C ATOM 791 C GLU A 57 -1.655 -0.796 10.602 1.00 0.00 C ATOM 792 O GLU A 57 -0.574 -1.217 11.014 1.00 0.00 O ATOM 793 CB GLU A 57 -1.777 1.346 9.200 1.00 0.00 C ATOM 794 CG GLU A 57 -2.919 1.950 9.985 1.00 0.00 C ATOM 795 CD GLU A 57 -3.048 3.441 9.730 1.00 0.00 C ATOM 796 OE1 GLU A 57 -2.173 4.219 10.173 1.00 0.00 O ATOM 797 OE2 GLU A 57 -4.000 3.811 9.016 1.00 0.00 O ATOM 0 H GLU A 57 -3.559 0.092 8.142 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.891 -0.513 8.699 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.832 1.701 9.611 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.827 1.694 8.168 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.850 1.452 9.714 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.762 1.775 11.049 1.00 0.00 H new ATOM 804 N ASP A 58 -2.788 -0.919 11.281 1.00 0.00 N ATOM 805 CA ASP A 58 -2.920 -1.577 12.560 1.00 0.00 C ATOM 806 C ASP A 58 -2.435 -3.020 12.508 1.00 0.00 C ATOM 807 O ASP A 58 -1.783 -3.504 13.435 1.00 0.00 O ATOM 808 CB ASP A 58 -4.392 -1.535 12.973 1.00 0.00 C ATOM 809 CG ASP A 58 -4.978 -0.136 12.908 1.00 0.00 C ATOM 810 OD1 ASP A 58 -5.174 0.305 11.752 1.00 0.00 O ATOM 811 OD2 ASP A 58 -5.211 0.449 13.984 1.00 0.00 O ATOM 0 H ASP A 58 -3.672 -0.545 10.936 1.00 0.00 H new ATOM 0 HA ASP A 58 -2.300 -1.056 13.289 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -4.966 -2.196 12.324 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -4.492 -1.920 13.988 1.00 0.00 H new ATOM 816 N PHE A 59 -2.771 -3.701 11.413 1.00 0.00 N ATOM 817 CA PHE A 59 -2.617 -5.131 11.250 1.00 0.00 C ATOM 818 C PHE A 59 -1.177 -5.468 10.898 1.00 0.00 C ATOM 819 O PHE A 59 -0.668 -6.506 11.314 1.00 0.00 O ATOM 820 CB PHE A 59 -3.545 -5.615 10.131 1.00 0.00 C ATOM 821 CG PHE A 59 -5.043 -5.660 10.382 1.00 0.00 C ATOM 822 CD1 PHE A 59 -5.630 -5.087 11.528 1.00 0.00 C ATOM 823 CD2 PHE A 59 -5.866 -6.262 9.410 1.00 0.00 C ATOM 824 CE1 PHE A 59 -7.028 -5.070 11.670 1.00 0.00 C ATOM 825 CE2 PHE A 59 -7.262 -6.252 9.558 1.00 0.00 C ATOM 826 CZ PHE A 59 -7.845 -5.645 10.683 1.00 0.00 C ATOM 0 H PHE A 59 -3.171 -3.249 10.591 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.876 -5.627 12.185 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.376 -4.976 9.264 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -3.228 -6.620 9.853 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -5.005 -4.660 12.298 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -5.421 -6.734 8.546 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -7.475 -4.613 12.541 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -7.888 -6.711 8.807 1.00 0.00 H new ATOM 0 HZ PHE A 59 -8.920 -5.621 10.789 1.00 0.00 H new ATOM 836 N VAL A 60 -0.530 -4.615 10.099 1.00 0.00 N ATOM 837 CA VAL A 60 0.864 -4.814 9.739 1.00 0.00 C ATOM 838 C VAL A 60 1.701 -5.014 11.016 1.00 0.00 C ATOM 839 O VAL A 60 1.607 -4.179 11.917 1.00 0.00 O ATOM 840 CB VAL A 60 1.350 -3.630 8.885 1.00 0.00 C ATOM 841 CG1 VAL A 60 2.872 -3.686 8.723 1.00 0.00 C ATOM 842 CG2 VAL A 60 0.679 -3.711 7.506 1.00 0.00 C ATOM 0 H VAL A 60 -0.955 -3.782 9.692 1.00 0.00 H new ATOM 0 HA VAL A 60 0.980 -5.714 9.134 1.00 0.00 H new ATOM 0 HB VAL A 60 1.087 -2.692 9.375 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.205 -2.843 8.117 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.344 -3.636 9.704 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.152 -4.618 8.233 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.014 -2.877 6.889 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.949 -4.651 7.024 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.403 -3.662 7.625 1.00 0.00 H new ATOM 852 N PRO A 61 2.491 -6.099 11.132 1.00 0.00 N ATOM 853 CA PRO A 61 3.343 -6.346 12.287 1.00 0.00 C ATOM 854 C PRO A 61 4.242 -5.152 12.614 1.00 0.00 C ATOM 855 O PRO A 61 4.709 -4.464 11.709 1.00 0.00 O ATOM 856 CB PRO A 61 4.183 -7.575 11.925 1.00 0.00 C ATOM 857 CG PRO A 61 3.294 -8.333 10.943 1.00 0.00 C ATOM 858 CD PRO A 61 2.572 -7.213 10.197 1.00 0.00 C ATOM 0 HA PRO A 61 2.740 -6.508 13.180 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.133 -7.293 11.472 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.415 -8.176 12.804 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.879 -8.956 10.267 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.594 -8.991 11.458 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.117 -6.929 9.297 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.578 -7.531 9.881 1.00 0.00 H new ATOM 866 N GLU A 62 4.492 -4.908 13.897 1.00 0.00 N ATOM 867 CA GLU A 62 5.340 -3.895 14.465 1.00 0.00 C ATOM 868 C GLU A 62 6.672 -3.768 13.716 1.00 0.00 C ATOM 869 O GLU A 62 7.078 -2.659 13.373 1.00 0.00 O ATOM 870 CB GLU A 62 5.514 -4.343 15.918 1.00 0.00 C ATOM 871 CG GLU A 62 4.360 -3.908 16.840 1.00 0.00 C ATOM 872 CD GLU A 62 2.989 -4.370 16.367 1.00 0.00 C ATOM 873 OE1 GLU A 62 2.891 -5.536 15.927 1.00 0.00 O ATOM 874 OE2 GLU A 62 2.067 -3.526 16.358 1.00 0.00 O ATOM 0 H GLU A 62 4.058 -5.476 14.625 1.00 0.00 H new ATOM 0 HA GLU A 62 4.911 -2.896 14.393 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.601 -5.429 15.947 1.00 0.00 H new ATOM 0 HB3 GLU A 62 6.449 -3.938 16.305 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.540 -4.300 17.841 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.360 -2.821 16.918 1.00 0.00 H new ATOM 881 N GLU A 63 7.328 -4.888 13.411 1.00 0.00 N ATOM 882 CA GLU A 63 8.529 -4.937 12.588 1.00 0.00 C ATOM 883 C GLU A 63 8.372 -4.083 11.325 1.00 0.00 C ATOM 884 O GLU A 63 9.281 -3.350 10.940 1.00 0.00 O ATOM 885 CB GLU A 63 8.837 -6.389 12.194 1.00 0.00 C ATOM 886 CG GLU A 63 9.038 -7.336 13.390 1.00 0.00 C ATOM 887 CD GLU A 63 7.773 -8.092 13.793 1.00 0.00 C ATOM 888 OE1 GLU A 63 6.713 -7.434 13.877 1.00 0.00 O ATOM 889 OE2 GLU A 63 7.890 -9.316 14.006 1.00 0.00 O ATOM 0 H GLU A 63 7.029 -5.806 13.739 1.00 0.00 H new ATOM 0 HA GLU A 63 9.355 -4.534 13.174 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.022 -6.768 11.578 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.736 -6.404 11.578 1.00 0.00 H new ATOM 0 HG2 GLU A 63 9.819 -8.056 13.145 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.393 -6.759 14.244 1.00 0.00 H new ATOM 896 N TRP A 64 7.206 -4.201 10.685 1.00 0.00 N ATOM 897 CA TRP A 64 6.844 -3.565 9.433 1.00 0.00 C ATOM 898 C TRP A 64 6.008 -2.295 9.634 1.00 0.00 C ATOM 899 O TRP A 64 5.791 -1.570 8.665 1.00 0.00 O ATOM 900 CB TRP A 64 6.111 -4.594 8.561 1.00 0.00 C ATOM 901 CG TRP A 64 6.935 -5.655 7.887 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.287 -5.713 7.825 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.456 -6.787 7.097 1.00 0.00 C ATOM 904 NE1 TRP A 64 8.668 -6.753 7.003 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.585 -7.474 6.568 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.182 -7.285 6.742 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.467 -8.598 5.744 1.00 0.00 C ATOM 908 CZ3 TRP A 64 5.051 -8.405 5.897 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.194 -9.055 5.398 1.00 0.00 C ATOM 0 H TRP A 64 6.451 -4.778 11.055 1.00 0.00 H new ATOM 0 HA TRP A 64 7.754 -3.235 8.931 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.368 -5.092 9.184 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.567 -4.051 7.788 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.963 -5.047 8.340 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.634 -6.960 6.750 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.296 -6.800 7.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.348 -9.105 5.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 4.068 -8.766 5.631 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.087 -9.909 4.746 1.00 0.00 H new ATOM 920 N LYS A 65 5.579 -1.951 10.856 1.00 0.00 N ATOM 921 CA LYS A 65 4.957 -0.674 11.142 1.00 0.00 C ATOM 922 C LYS A 65 5.909 0.482 10.786 1.00 0.00 C ATOM 923 O LYS A 65 5.472 1.595 10.487 1.00 0.00 O ATOM 924 CB LYS A 65 4.471 -0.693 12.595 1.00 0.00 C ATOM 925 CG LYS A 65 3.097 -1.377 12.732 1.00 0.00 C ATOM 926 CD LYS A 65 2.441 -1.071 14.091 1.00 0.00 C ATOM 927 CE LYS A 65 0.961 -1.495 14.154 1.00 0.00 C ATOM 928 NZ LYS A 65 0.775 -2.961 14.145 1.00 0.00 N ATOM 0 H LYS A 65 5.659 -2.561 11.670 1.00 0.00 H new ATOM 0 HA LYS A 65 4.080 -0.503 10.518 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.200 -1.215 13.215 1.00 0.00 H new ATOM 0 HB3 LYS A 65 4.407 0.328 12.970 1.00 0.00 H new ATOM 0 HG2 LYS A 65 2.442 -1.042 11.928 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.214 -2.455 12.619 1.00 0.00 H new ATOM 0 HD2 LYS A 65 2.994 -1.583 14.879 1.00 0.00 H new ATOM 0 HD3 LYS A 65 2.516 -0.002 14.292 1.00 0.00 H new ATOM 0 HE2 LYS A 65 0.510 -1.083 15.057 1.00 0.00 H new ATOM 0 HE3 LYS A 65 0.429 -1.062 13.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -0.228 -3.183 13.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.348 -3.379 13.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.074 -3.355 15.060 1.00 0.00 H new ATOM 942 N SER A 66 7.215 0.212 10.734 1.00 0.00 N ATOM 943 CA SER A 66 8.204 1.115 10.172 1.00 0.00 C ATOM 944 C SER A 66 7.752 1.571 8.776 1.00 0.00 C ATOM 945 O SER A 66 7.804 2.759 8.451 1.00 0.00 O ATOM 946 CB SER A 66 9.527 0.345 10.086 1.00 0.00 C ATOM 947 OG SER A 66 9.248 -0.982 9.666 1.00 0.00 O ATOM 0 H SER A 66 7.615 -0.657 11.089 1.00 0.00 H new ATOM 0 HA SER A 66 8.324 2.003 10.792 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.203 0.831 9.383 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.026 0.339 11.055 1.00 0.00 H new ATOM 0 HG SER A 66 9.353 -1.594 10.424 1.00 0.00 H new ATOM 953 N TYR A 67 7.272 0.638 7.947 1.00 0.00 N ATOM 954 CA TYR A 67 6.769 0.976 6.629 1.00 0.00 C ATOM 955 C TYR A 67 5.498 1.808 6.702 1.00 0.00 C ATOM 956 O TYR A 67 5.273 2.592 5.792 1.00 0.00 O ATOM 957 CB TYR A 67 6.502 -0.244 5.753 1.00 0.00 C ATOM 958 CG TYR A 67 7.719 -1.074 5.405 1.00 0.00 C ATOM 959 CD1 TYR A 67 8.699 -0.557 4.537 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.816 -2.403 5.850 1.00 0.00 C ATOM 961 CE1 TYR A 67 9.742 -1.381 4.078 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.879 -3.211 5.420 1.00 0.00 C ATOM 963 CZ TYR A 67 9.824 -2.717 4.508 1.00 0.00 C ATOM 964 OH TYR A 67 10.821 -3.522 4.046 1.00 0.00 O ATOM 0 H TYR A 67 7.225 -0.355 8.174 1.00 0.00 H new ATOM 0 HA TYR A 67 7.567 1.560 6.170 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.780 -0.884 6.261 1.00 0.00 H new ATOM 0 HB3 TYR A 67 6.035 0.090 4.827 1.00 0.00 H new ATOM 0 HD1 TYR A 67 8.650 0.475 4.223 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.072 -2.803 6.523 1.00 0.00 H new ATOM 0 HE1 TYR A 67 10.480 -0.987 3.395 1.00 0.00 H new ATOM 0 HE2 TYR A 67 8.971 -4.220 5.793 1.00 0.00 H new ATOM 0 HH TYR A 67 10.620 -4.454 4.272 1.00 0.00 H new ATOM 974 N ILE A 68 4.643 1.666 7.718 1.00 0.00 N ATOM 975 CA ILE A 68 3.468 2.510 7.842 1.00 0.00 C ATOM 976 C ILE A 68 3.968 3.937 8.025 1.00 0.00 C ATOM 977 O ILE A 68 3.538 4.852 7.319 1.00 0.00 O ATOM 978 CB ILE A 68 2.602 1.999 9.007 1.00 0.00 C ATOM 979 CG1 ILE A 68 1.747 0.787 8.618 1.00 0.00 C ATOM 980 CG2 ILE A 68 1.696 3.094 9.563 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.485 -0.304 7.847 1.00 0.00 C ATOM 0 H ILE A 68 4.748 0.975 8.461 1.00 0.00 H new ATOM 0 HA ILE A 68 2.828 2.484 6.960 1.00 0.00 H new ATOM 0 HB ILE A 68 3.306 1.689 9.780 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.329 0.350 9.525 1.00 0.00 H new ATOM 0 HG13 ILE A 68 0.908 1.132 8.015 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.101 2.692 10.384 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.306 3.921 9.927 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.033 3.452 8.776 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.796 -1.117 7.618 1.00 0.00 H new ATOM 0 HD12 ILE A 68 2.879 0.110 6.919 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.307 -0.685 8.453 1.00 0.00 H new ATOM 993 N GLN A 69 4.924 4.111 8.940 1.00 0.00 N ATOM 994 CA GLN A 69 5.541 5.406 9.143 1.00 0.00 C ATOM 995 C GLN A 69 6.125 5.924 7.825 1.00 0.00 C ATOM 996 O GLN A 69 5.864 7.068 7.459 1.00 0.00 O ATOM 997 CB GLN A 69 6.579 5.332 10.273 1.00 0.00 C ATOM 998 CG GLN A 69 7.050 6.716 10.737 1.00 0.00 C ATOM 999 CD GLN A 69 5.936 7.519 11.401 1.00 0.00 C ATOM 1000 OE1 GLN A 69 5.720 7.417 12.603 1.00 0.00 O ATOM 1001 NE2 GLN A 69 5.217 8.327 10.627 1.00 0.00 N ATOM 0 H GLN A 69 5.280 3.371 9.545 1.00 0.00 H new ATOM 0 HA GLN A 69 4.787 6.127 9.459 1.00 0.00 H new ATOM 0 HB2 GLN A 69 6.150 4.796 11.120 1.00 0.00 H new ATOM 0 HB3 GLN A 69 7.439 4.755 9.933 1.00 0.00 H new ATOM 0 HG2 GLN A 69 7.877 6.599 11.438 1.00 0.00 H new ATOM 0 HG3 GLN A 69 7.434 7.272 9.881 1.00 0.00 H new ATOM 0 HE21 GLN A 69 5.420 8.391 9.629 1.00 0.00 H new ATOM 0 HE22 GLN A 69 4.463 8.882 11.031 1.00 0.00 H new ATOM 1010 N LYS A 70 6.877 5.092 7.094 1.00 0.00 N ATOM 1011 CA LYS A 70 7.512 5.496 5.845 1.00 0.00 C ATOM 1012 C LYS A 70 6.484 5.891 4.792 1.00 0.00 C ATOM 1013 O LYS A 70 6.669 6.892 4.098 1.00 0.00 O ATOM 1014 CB LYS A 70 8.418 4.380 5.301 1.00 0.00 C ATOM 1015 CG LYS A 70 9.218 4.801 4.056 1.00 0.00 C ATOM 1016 CD LYS A 70 10.291 5.866 4.345 1.00 0.00 C ATOM 1017 CE LYS A 70 10.309 6.949 3.255 1.00 0.00 C ATOM 1018 NZ LYS A 70 9.144 7.859 3.336 1.00 0.00 N ATOM 0 H LYS A 70 7.059 4.123 7.356 1.00 0.00 H new ATOM 0 HA LYS A 70 8.124 6.370 6.067 1.00 0.00 H new ATOM 0 HB2 LYS A 70 9.112 4.070 6.083 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.806 3.512 5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.698 3.921 3.628 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.529 5.186 3.304 1.00 0.00 H new ATOM 0 HD2 LYS A 70 10.099 6.326 5.314 1.00 0.00 H new ATOM 0 HD3 LYS A 70 11.270 5.392 4.406 1.00 0.00 H new ATOM 0 HE2 LYS A 70 11.226 7.531 3.342 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.325 6.472 2.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 8.792 8.059 2.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 8.391 7.410 3.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 9.430 8.749 3.793 1.00 0.00 H new ATOM 1032 N ASN A 71 5.453 5.064 4.634 1.00 0.00 N ATOM 1033 CA ASN A 71 4.332 5.286 3.727 1.00 0.00 C ATOM 1034 C ASN A 71 3.662 6.628 4.048 1.00 0.00 C ATOM 1035 O ASN A 71 3.346 7.387 3.140 1.00 0.00 O ATOM 1036 CB ASN A 71 3.316 4.137 3.794 1.00 0.00 C ATOM 1037 CG ASN A 71 3.550 2.955 2.848 1.00 0.00 C ATOM 1038 OD1 ASN A 71 3.015 2.917 1.745 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.258 1.927 3.300 1.00 0.00 N ATOM 0 H ASN A 71 5.374 4.190 5.153 1.00 0.00 H new ATOM 0 HA ASN A 71 4.717 5.316 2.708 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.299 3.757 4.815 1.00 0.00 H new ATOM 0 HB3 ASN A 71 2.326 4.546 3.590 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.363 1.089 2.728 1.00 0.00 H new ATOM 0 HD22 ASN A 71 4.697 1.975 4.220 1.00 0.00 H new ATOM 1046 N ARG A 72 3.460 6.945 5.332 1.00 0.00 N ATOM 1047 CA ARG A 72 2.900 8.220 5.768 1.00 0.00 C ATOM 1048 C ARG A 72 3.839 9.340 5.311 1.00 0.00 C ATOM 1049 O ARG A 72 3.485 10.251 4.558 1.00 0.00 O ATOM 1050 CB ARG A 72 2.747 8.161 7.289 1.00 0.00 C ATOM 1051 CG ARG A 72 1.723 9.162 7.840 1.00 0.00 C ATOM 1052 CD ARG A 72 0.900 8.464 8.929 1.00 0.00 C ATOM 1053 NE ARG A 72 -0.197 7.653 8.362 1.00 0.00 N ATOM 1054 CZ ARG A 72 -0.961 6.783 9.062 1.00 0.00 C ATOM 1055 NH1 ARG A 72 -0.495 6.221 10.177 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -2.188 6.420 8.673 1.00 0.00 N ATOM 0 H ARG A 72 3.684 6.314 6.102 1.00 0.00 H new ATOM 0 HA ARG A 72 1.920 8.418 5.334 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.449 7.153 7.578 1.00 0.00 H new ATOM 0 HB3 ARG A 72 3.715 8.352 7.751 1.00 0.00 H new ATOM 0 HG2 ARG A 72 2.230 10.036 8.249 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.072 9.516 7.041 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.553 7.825 9.523 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.485 9.212 9.605 1.00 0.00 H new ATOM 0 HE ARG A 72 -0.393 7.757 7.367 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.443 6.446 10.508 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -1.077 5.566 10.700 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.585 6.803 7.815 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.727 5.760 9.234 1.00 0.00 H new ATOM 1070 N ASP A 73 5.078 9.213 5.776 1.00 0.00 N ATOM 1071 CA ASP A 73 6.160 10.160 5.635 1.00 0.00 C ATOM 1072 C ASP A 73 6.458 10.510 4.180 1.00 0.00 C ATOM 1073 O ASP A 73 6.749 11.666 3.883 1.00 0.00 O ATOM 1074 CB ASP A 73 7.364 9.493 6.292 1.00 0.00 C ATOM 1075 CG ASP A 73 8.642 10.250 6.013 1.00 0.00 C ATOM 1076 OD1 ASP A 73 8.830 11.310 6.643 1.00 0.00 O ATOM 1077 OD2 ASP A 73 9.363 9.796 5.099 1.00 0.00 O ATOM 0 H ASP A 73 5.364 8.384 6.297 1.00 0.00 H new ATOM 0 HA ASP A 73 5.901 11.110 6.103 1.00 0.00 H new ATOM 0 HB2 ASP A 73 7.204 9.432 7.369 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.459 8.471 5.926 1.00 0.00 H new ATOM 1082 N PHE A 74 6.407 9.513 3.293 1.00 0.00 N ATOM 1083 CA PHE A 74 6.589 9.672 1.852 1.00 0.00 C ATOM 1084 C PHE A 74 5.930 10.949 1.340 1.00 0.00 C ATOM 1085 O PHE A 74 6.565 11.752 0.661 1.00 0.00 O ATOM 1086 CB PHE A 74 6.042 8.459 1.099 1.00 0.00 C ATOM 1087 CG PHE A 74 7.084 7.580 0.440 1.00 0.00 C ATOM 1088 CD1 PHE A 74 7.583 7.935 -0.826 1.00 0.00 C ATOM 1089 CD2 PHE A 74 7.435 6.341 1.003 1.00 0.00 C ATOM 1090 CE1 PHE A 74 8.442 7.061 -1.514 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.384 5.523 0.368 1.00 0.00 C ATOM 1092 CZ PHE A 74 8.891 5.883 -0.889 1.00 0.00 C ATOM 0 H PHE A 74 6.233 8.546 3.568 1.00 0.00 H new ATOM 0 HA PHE A 74 7.660 9.748 1.667 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.465 7.850 1.795 1.00 0.00 H new ATOM 0 HB3 PHE A 74 5.350 8.810 0.333 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.306 8.880 -1.270 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.975 6.018 1.925 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.757 7.293 -2.521 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.723 4.617 0.848 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.624 5.258 -1.376 1.00 0.00 H new ATOM 1102 N PHE A 75 4.645 11.092 1.650 1.00 0.00 N ATOM 1103 CA PHE A 75 3.804 12.132 1.087 1.00 0.00 C ATOM 1104 C PHE A 75 3.626 13.271 2.085 1.00 0.00 C ATOM 1105 O PHE A 75 3.428 14.415 1.684 1.00 0.00 O ATOM 1106 CB PHE A 75 2.478 11.511 0.656 1.00 0.00 C ATOM 1107 CG PHE A 75 2.643 10.169 -0.035 1.00 0.00 C ATOM 1108 CD1 PHE A 75 3.306 10.096 -1.275 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.354 8.985 0.670 1.00 0.00 C ATOM 1110 CE1 PHE A 75 3.693 8.849 -1.793 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.694 7.736 0.125 1.00 0.00 C ATOM 1112 CZ PHE A 75 3.377 7.669 -1.097 1.00 0.00 C ATOM 0 H PHE A 75 4.158 10.481 2.306 1.00 0.00 H new ATOM 0 HA PHE A 75 4.275 12.568 0.206 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.841 11.386 1.532 1.00 0.00 H new ATOM 0 HB3 PHE A 75 1.964 12.198 -0.016 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.517 10.999 -1.828 1.00 0.00 H new ATOM 0 HD2 PHE A 75 1.869 9.037 1.634 1.00 0.00 H new ATOM 0 HE1 PHE A 75 4.234 8.797 -2.726 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.429 6.828 0.647 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.661 6.710 -1.504 1.00 0.00 H new ATOM 1122 N LYS A 76 3.672 12.975 3.390 1.00 0.00 N ATOM 1123 CA LYS A 76 3.648 14.016 4.406 1.00 0.00 C ATOM 1124 C LYS A 76 5.045 14.637 4.479 1.00 0.00 C ATOM 1125 O LYS A 76 5.843 14.303 5.360 1.00 0.00 O ATOM 1126 CB LYS A 76 3.224 13.417 5.750 1.00 0.00 C ATOM 1127 CG LYS A 76 1.706 13.416 6.002 1.00 0.00 C ATOM 1128 CD LYS A 76 0.840 12.522 5.094 1.00 0.00 C ATOM 1129 CE LYS A 76 0.357 13.207 3.802 1.00 0.00 C ATOM 1130 NZ LYS A 76 -0.683 12.430 3.094 1.00 0.00 N ATOM 0 H LYS A 76 3.726 12.025 3.759 1.00 0.00 H new ATOM 0 HA LYS A 76 2.925 14.792 4.155 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.589 12.391 5.807 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.711 13.974 6.551 1.00 0.00 H new ATOM 0 HG2 LYS A 76 1.536 13.113 7.035 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.348 14.441 5.907 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.412 11.633 4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.029 12.185 5.659 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.036 14.194 4.045 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.207 13.358 3.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -1.019 12.969 2.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -0.283 11.524 2.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -1.480 12.250 3.737 1.00 0.00 H new ATOM 1144 N LYS A 77 5.371 15.512 3.533 1.00 0.00 N ATOM 1145 CA LYS A 77 6.709 16.034 3.357 1.00 0.00 C ATOM 1146 C LYS A 77 6.604 17.358 2.609 1.00 0.00 C ATOM 1147 O LYS A 77 5.522 17.581 2.020 1.00 0.00 O ATOM 1148 CB LYS A 77 7.512 14.991 2.568 1.00 0.00 C ATOM 1149 CG LYS A 77 9.032 15.198 2.605 1.00 0.00 C ATOM 1150 CD LYS A 77 9.691 15.092 3.991 1.00 0.00 C ATOM 1151 CE LYS A 77 9.592 13.712 4.667 1.00 0.00 C ATOM 1152 NZ LYS A 77 8.260 13.403 5.213 1.00 0.00 N ATOM 1153 OXT LYS A 77 7.599 18.113 2.647 1.00 0.00 O ATOM 0 H LYS A 77 4.698 15.880 2.860 1.00 0.00 H new ATOM 0 HA LYS A 77 7.214 16.218 4.305 1.00 0.00 H new ATOM 0 HB2 LYS A 77 7.283 14.001 2.962 1.00 0.00 H new ATOM 0 HB3 LYS A 77 7.181 15.006 1.530 1.00 0.00 H new ATOM 0 HG2 LYS A 77 9.495 14.463 1.947 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.255 16.182 2.192 1.00 0.00 H new ATOM 0 HD2 LYS A 77 10.744 15.355 3.895 1.00 0.00 H new ATOM 0 HD3 LYS A 77 9.236 15.833 4.648 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.862 12.944 3.942 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.324 13.661 5.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.363 12.862 6.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 7.751 14.289 5.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.724 12.840 4.522 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.713 -4.139 -4.636 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.828 -4.689 -6.958 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.481 -3.239 -5.499 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.726 -5.703 -4.950 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.742 -6.157 -5.653 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.411 -2.752 -6.359 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.776 -4.016 -3.591 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.333 -5.065 -6.662 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.260 3.551 -2.184 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.265 3.121 0.350 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.058 2.194 -1.045 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.730 1.238 -1.176 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.479 3.006 -0.901 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -8.730 4.300 -0.606 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.101 1.621 -2.776 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -7.888 1.053 0.549 1.00 0.00 S