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 1 ALA N :NH3+ 176:sc= 0.256 (180deg=0.0947) USER MOD Set 1.2: A 56 HIS : no HE2:sc= -1.26! C(o=-1!,f=-13!) USER MOD Set 2.1: A 31 GLN :FLIP amide:sc= 0.186 F(o=-2.3!,f=0.26) USER MOD Set 2.2: A 33 TYR OH : rot 180:sc= 0.0761 USER MOD Single : A 2 TYR OH : rot 147:sc= 1.23 USER MOD Single : A 5 THR OG1 : rot -69:sc= 0.816 USER MOD Single : A 11 THR OG1 : rot 83:sc= 1.23 USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= 3.21 (180deg=2.93) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot -46:sc= 0.98 USER MOD Single : A 26 HIS : no HD1:sc= -0.568 X(o=-0.57,f=-0.16) USER MOD Single : A 32 TYR OH : rot -105:sc= 1.28 USER MOD Single : A 52 SER OG : rot -64:sc= 0.0929 USER MOD Single : A 55 TYR OH : rot 103:sc= 1.22 USER MOD Single : A 65 LYS NZ :NH3+ -136:sc= 3.64 (180deg=0.916) USER MOD Single : A 66 SER OG : rot -109:sc= 0.944 USER MOD Single : A 67 TYR OH : rot 165:sc= 1.29 USER MOD Single : A 69 GLN : amide:sc= -0.268 X(o=-0.27,f=-0.23) USER MOD Single : A 70 LYS NZ :NH3+ -125:sc= 2.89 (180deg=1.59) USER MOD Single : A 71 ASN : amide:sc= -1.16 K(o=-1.2,f=-2) USER MOD Single : A 76 LYS NZ :NH3+ 143:sc= 2.65 (180deg=1.42) USER MOD Single : A 77 LYS NZ :NH3+ -177:sc= 0.291 (180deg=-0.0107) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.084 2.993 7.363 1.00 0.00 N ATOM 2 CA ALA A 1 -6.025 3.297 6.396 1.00 0.00 C ATOM 3 C ALA A 1 -5.197 2.052 6.080 1.00 0.00 C ATOM 4 O ALA A 1 -4.686 1.411 7.002 1.00 0.00 O ATOM 5 CB ALA A 1 -5.133 4.383 6.976 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.588 3.868 7.612 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.752 2.315 6.944 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.664 2.580 8.220 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.478 3.640 5.466 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.340 4.620 6.267 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.726 5.277 7.168 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.692 4.032 7.909 1.00 0.00 H new ATOM 13 N TYR A 2 -5.061 1.709 4.796 1.00 0.00 N ATOM 14 CA TYR A 2 -4.315 0.539 4.353 1.00 0.00 C ATOM 15 C TYR A 2 -2.929 0.929 3.849 1.00 0.00 C ATOM 16 O TYR A 2 -2.755 2.007 3.288 1.00 0.00 O ATOM 17 CB TYR A 2 -5.090 -0.166 3.240 1.00 0.00 C ATOM 18 CG TYR A 2 -6.294 -0.956 3.705 1.00 0.00 C ATOM 19 CD1 TYR A 2 -7.560 -0.348 3.771 1.00 0.00 C ATOM 20 CD2 TYR A 2 -6.169 -2.336 3.950 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.707 -1.135 3.980 1.00 0.00 C ATOM 22 CE2 TYR A 2 -7.316 -3.124 4.129 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.588 -2.530 4.090 1.00 0.00 C ATOM 24 OH TYR A 2 -9.700 -3.313 4.100 1.00 0.00 O ATOM 0 H TYR A 2 -5.472 2.244 4.031 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.191 -0.133 5.202 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.420 0.581 2.518 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.412 -0.839 2.715 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.652 0.722 3.661 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.190 -2.789 4.000 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.678 -0.667 4.056 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.221 -4.187 4.297 1.00 0.00 H new ATOM 0 HH TYR A 2 -9.501 -4.169 3.667 1.00 0.00 H new ATOM 34 N VAL A 3 -1.953 0.038 4.044 1.00 0.00 N ATOM 35 CA VAL A 3 -0.561 0.226 3.648 1.00 0.00 C ATOM 36 C VAL A 3 0.044 -1.095 3.143 1.00 0.00 C ATOM 37 O VAL A 3 -0.267 -2.167 3.666 1.00 0.00 O ATOM 38 CB VAL A 3 0.209 0.839 4.836 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.719 0.622 4.738 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.076 2.344 4.921 1.00 0.00 C ATOM 0 H VAL A 3 -2.119 -0.861 4.496 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.489 0.919 2.810 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.140 0.330 5.734 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.208 1.074 5.601 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.933 -0.447 4.719 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.094 1.083 3.825 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.471 2.771 5.762 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.243 2.827 3.998 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.145 2.504 5.064 1.00 0.00 H new ATOM 50 N ILE A 4 0.892 -1.006 2.104 1.00 0.00 N ATOM 51 CA ILE A 4 1.663 -2.103 1.539 1.00 0.00 C ATOM 52 C ILE A 4 2.796 -2.517 2.482 1.00 0.00 C ATOM 53 O ILE A 4 3.117 -1.801 3.427 1.00 0.00 O ATOM 54 CB ILE A 4 2.197 -1.723 0.139 1.00 0.00 C ATOM 55 CG1 ILE A 4 3.615 -1.123 0.078 1.00 0.00 C ATOM 56 CG2 ILE A 4 1.242 -0.860 -0.702 1.00 0.00 C ATOM 57 CD1 ILE A 4 3.814 0.155 0.898 1.00 0.00 C ATOM 0 H ILE A 4 1.059 -0.123 1.621 1.00 0.00 H new ATOM 0 HA ILE A 4 1.006 -2.965 1.423 1.00 0.00 H new ATOM 0 HB ILE A 4 2.262 -2.714 -0.310 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.326 -1.873 0.425 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.859 -0.910 -0.963 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.701 -0.644 -1.667 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.307 -1.398 -0.858 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.040 0.074 -0.179 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.843 0.500 0.791 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.133 0.927 0.539 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.608 -0.051 1.948 1.00 0.00 H new ATOM 69 N THR A 5 3.438 -3.653 2.210 1.00 0.00 N ATOM 70 CA THR A 5 4.611 -4.099 2.944 1.00 0.00 C ATOM 71 C THR A 5 5.557 -4.815 1.986 1.00 0.00 C ATOM 72 O THR A 5 5.174 -5.084 0.852 1.00 0.00 O ATOM 73 CB THR A 5 4.184 -5.031 4.088 1.00 0.00 C ATOM 74 OG1 THR A 5 3.315 -6.050 3.626 1.00 0.00 O ATOM 75 CG2 THR A 5 3.495 -4.241 5.200 1.00 0.00 C ATOM 0 H THR A 5 3.152 -4.291 1.467 1.00 0.00 H new ATOM 0 HA THR A 5 5.128 -3.242 3.376 1.00 0.00 H new ATOM 0 HB THR A 5 5.088 -5.496 4.482 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.454 -5.656 3.375 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.201 -4.920 6.000 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.182 -3.492 5.594 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.610 -3.746 4.800 1.00 0.00 H new ATOM 83 N GLU A 6 6.761 -5.135 2.468 1.00 0.00 N ATOM 84 CA GLU A 6 7.788 -5.986 1.869 1.00 0.00 C ATOM 85 C GLU A 6 7.365 -6.786 0.622 1.00 0.00 C ATOM 86 O GLU A 6 7.950 -6.561 -0.437 1.00 0.00 O ATOM 87 CB GLU A 6 8.399 -6.834 2.988 1.00 0.00 C ATOM 88 CG GLU A 6 9.863 -7.177 2.768 1.00 0.00 C ATOM 89 CD GLU A 6 10.759 -6.536 3.822 1.00 0.00 C ATOM 90 OE1 GLU A 6 11.162 -5.378 3.590 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.954 -7.177 4.878 1.00 0.00 O ATOM 0 H GLU A 6 7.068 -4.771 3.370 1.00 0.00 H new ATOM 0 HA GLU A 6 8.549 -5.339 1.433 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.299 -6.299 3.932 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.829 -7.758 3.083 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.990 -8.259 2.792 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.170 -6.842 1.777 1.00 0.00 H new ATOM 98 N PRO A 7 6.375 -7.701 0.662 1.00 0.00 N ATOM 99 CA PRO A 7 6.085 -8.539 -0.495 1.00 0.00 C ATOM 100 C PRO A 7 5.631 -7.747 -1.731 1.00 0.00 C ATOM 101 O PRO A 7 5.626 -8.295 -2.830 1.00 0.00 O ATOM 102 CB PRO A 7 5.030 -9.550 -0.029 1.00 0.00 C ATOM 103 CG PRO A 7 5.150 -9.526 1.496 1.00 0.00 C ATOM 104 CD PRO A 7 5.476 -8.058 1.751 1.00 0.00 C ATOM 0 HA PRO A 7 6.993 -9.038 -0.834 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.030 -9.264 -0.356 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.225 -10.545 -0.430 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.225 -9.832 1.985 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.936 -10.190 1.856 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.576 -7.443 1.744 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.950 -7.918 2.722 1.00 0.00 H new ATOM 112 N CYS A 8 5.244 -6.475 -1.569 1.00 0.00 N ATOM 113 CA CYS A 8 4.882 -5.592 -2.667 1.00 0.00 C ATOM 114 C CYS A 8 6.088 -5.184 -3.522 1.00 0.00 C ATOM 115 O CYS A 8 5.909 -4.860 -4.697 1.00 0.00 O ATOM 116 CB CYS A 8 4.138 -4.384 -2.143 1.00 0.00 C ATOM 117 SG CYS A 8 3.838 -3.027 -3.311 1.00 0.00 S ATOM 0 H CYS A 8 5.175 -6.031 -0.653 1.00 0.00 H new ATOM 0 HA CYS A 8 4.220 -6.150 -3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.174 -4.720 -1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.696 -3.984 -1.296 1.00 0.00 H new ATOM 122 N ILE A 9 7.306 -5.179 -2.959 1.00 0.00 N ATOM 123 CA ILE A 9 8.513 -4.888 -3.725 1.00 0.00 C ATOM 124 C ILE A 9 8.534 -5.781 -4.977 1.00 0.00 C ATOM 125 O ILE A 9 8.578 -7.005 -4.868 1.00 0.00 O ATOM 126 CB ILE A 9 9.761 -5.010 -2.815 1.00 0.00 C ATOM 127 CG1 ILE A 9 9.958 -3.728 -1.982 1.00 0.00 C ATOM 128 CG2 ILE A 9 11.037 -5.239 -3.640 1.00 0.00 C ATOM 129 CD1 ILE A 9 9.381 -3.825 -0.576 1.00 0.00 C ATOM 0 H ILE A 9 7.474 -5.375 -1.972 1.00 0.00 H new ATOM 0 HA ILE A 9 8.523 -3.858 -4.083 1.00 0.00 H new ATOM 0 HB ILE A 9 9.590 -5.864 -2.160 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.023 -3.507 -1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.491 -2.891 -2.501 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.893 -5.320 -2.971 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.938 -6.159 -4.216 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.186 -4.400 -4.320 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.555 -2.889 -0.046 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.309 -4.015 -0.635 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.865 -4.641 -0.039 1.00 0.00 H new ATOM 141 N GLY A 10 8.467 -5.171 -6.166 1.00 0.00 N ATOM 142 CA GLY A 10 8.250 -5.878 -7.412 1.00 0.00 C ATOM 143 C GLY A 10 8.156 -4.859 -8.545 1.00 0.00 C ATOM 144 O GLY A 10 7.454 -3.855 -8.433 1.00 0.00 O ATOM 0 H GLY A 10 8.564 -4.162 -6.280 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.067 -6.575 -7.598 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.335 -6.467 -7.357 1.00 0.00 H new ATOM 148 N THR A 11 8.915 -5.096 -9.615 1.00 0.00 N ATOM 149 CA THR A 11 9.097 -4.128 -10.687 1.00 0.00 C ATOM 150 C THR A 11 7.771 -3.758 -11.358 1.00 0.00 C ATOM 151 O THR A 11 7.082 -4.627 -11.888 1.00 0.00 O ATOM 152 CB THR A 11 10.201 -4.586 -11.658 1.00 0.00 C ATOM 153 OG1 THR A 11 10.517 -3.560 -12.573 1.00 0.00 O ATOM 154 CG2 THR A 11 9.850 -5.851 -12.446 1.00 0.00 C ATOM 0 H THR A 11 9.421 -5.970 -9.759 1.00 0.00 H new ATOM 0 HA THR A 11 9.453 -3.192 -10.256 1.00 0.00 H new ATOM 0 HB THR A 11 11.057 -4.822 -11.026 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.155 -2.940 -12.162 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.677 -6.109 -13.107 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.669 -6.673 -11.753 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.953 -5.673 -13.039 1.00 0.00 H new ATOM 162 N LYS A 12 7.421 -2.464 -11.298 1.00 0.00 N ATOM 163 CA LYS A 12 6.229 -1.858 -11.887 1.00 0.00 C ATOM 164 C LYS A 12 4.993 -2.767 -11.832 1.00 0.00 C ATOM 165 O LYS A 12 4.307 -2.960 -12.832 1.00 0.00 O ATOM 166 CB LYS A 12 6.551 -1.367 -13.309 1.00 0.00 C ATOM 167 CG LYS A 12 7.718 -0.367 -13.350 1.00 0.00 C ATOM 168 CD LYS A 12 7.326 1.002 -12.771 1.00 0.00 C ATOM 169 CE LYS A 12 8.553 1.915 -12.636 1.00 0.00 C ATOM 170 NZ LYS A 12 8.941 2.080 -11.225 1.00 0.00 N ATOM 0 H LYS A 12 7.998 -1.779 -10.809 1.00 0.00 H new ATOM 0 HA LYS A 12 5.953 -0.996 -11.279 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.792 -2.224 -13.937 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.664 -0.899 -13.735 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.560 -0.770 -12.788 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.052 -0.242 -14.380 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.586 1.475 -13.416 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.859 0.868 -11.795 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.386 1.494 -13.198 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.334 2.890 -13.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.582 2.894 -11.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.091 2.242 -10.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.425 1.220 -10.895 1.00 0.00 H new ATOM 184 N CYS A 13 4.710 -3.304 -10.642 1.00 0.00 N ATOM 185 CA CYS A 13 3.630 -4.257 -10.422 1.00 0.00 C ATOM 186 C CYS A 13 2.250 -3.680 -10.780 1.00 0.00 C ATOM 187 O CYS A 13 1.469 -4.308 -11.498 1.00 0.00 O ATOM 188 CB CYS A 13 3.682 -4.724 -8.993 1.00 0.00 C ATOM 189 SG CYS A 13 2.211 -5.665 -8.521 1.00 0.00 S ATOM 0 H CYS A 13 5.235 -3.083 -9.796 1.00 0.00 H new ATOM 0 HA CYS A 13 3.773 -5.106 -11.091 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.568 -5.343 -8.848 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.785 -3.861 -8.335 1.00 0.00 H new ATOM 194 N ALA A 14 1.939 -2.493 -10.248 1.00 0.00 N ATOM 195 CA ALA A 14 0.604 -1.904 -10.305 1.00 0.00 C ATOM 196 C ALA A 14 -0.390 -2.858 -9.629 1.00 0.00 C ATOM 197 O ALA A 14 -0.051 -3.394 -8.572 1.00 0.00 O ATOM 198 CB ALA A 14 0.237 -1.507 -11.744 1.00 0.00 C ATOM 0 H ALA A 14 2.619 -1.910 -9.760 1.00 0.00 H new ATOM 0 HA ALA A 14 0.570 -0.968 -9.748 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.762 -1.071 -11.758 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.957 -0.777 -12.115 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.256 -2.391 -12.381 1.00 0.00 H new ATOM 204 N SER A 15 -1.574 -3.099 -10.209 1.00 0.00 N ATOM 205 CA SER A 15 -2.594 -4.009 -9.683 1.00 0.00 C ATOM 206 C SER A 15 -3.121 -3.549 -8.314 1.00 0.00 C ATOM 207 O SER A 15 -3.287 -4.348 -7.398 1.00 0.00 O ATOM 208 CB SER A 15 -2.085 -5.456 -9.687 1.00 0.00 C ATOM 209 OG SER A 15 -1.560 -5.786 -10.961 1.00 0.00 O ATOM 0 H SER A 15 -1.854 -2.652 -11.082 1.00 0.00 H new ATOM 0 HA SER A 15 -3.457 -3.980 -10.349 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.316 -5.581 -8.925 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.898 -6.136 -9.433 1.00 0.00 H new ATOM 0 HG SER A 15 -1.236 -6.711 -10.952 1.00 0.00 H new ATOM 215 N CYS A 16 -3.409 -2.251 -8.216 1.00 0.00 N ATOM 216 CA CYS A 16 -3.796 -1.474 -7.032 1.00 0.00 C ATOM 217 C CYS A 16 -4.107 -0.028 -7.457 1.00 0.00 C ATOM 218 O CYS A 16 -4.946 0.629 -6.845 1.00 0.00 O ATOM 219 CB CYS A 16 -2.766 -1.547 -5.907 1.00 0.00 C ATOM 220 SG CYS A 16 -1.034 -1.433 -6.403 1.00 0.00 S ATOM 0 H CYS A 16 -3.374 -1.656 -9.044 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.697 -1.918 -6.609 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.973 -0.744 -5.200 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.908 -2.486 -5.373 1.00 0.00 H new ATOM 225 N VAL A 17 -3.485 0.463 -8.538 1.00 0.00 N ATOM 226 CA VAL A 17 -3.681 1.810 -9.054 1.00 0.00 C ATOM 227 C VAL A 17 -5.037 1.925 -9.744 1.00 0.00 C ATOM 228 O VAL A 17 -5.796 2.866 -9.522 1.00 0.00 O ATOM 229 CB VAL A 17 -2.492 2.248 -9.956 1.00 0.00 C ATOM 230 CG1 VAL A 17 -1.134 1.680 -9.509 1.00 0.00 C ATOM 231 CG2 VAL A 17 -2.658 1.939 -11.453 1.00 0.00 C ATOM 0 H VAL A 17 -2.819 -0.083 -9.084 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.694 2.510 -8.219 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.505 3.330 -9.825 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.353 2.028 -10.185 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.914 2.018 -8.496 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.171 0.591 -9.528 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.777 2.283 -11.995 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.773 0.864 -11.592 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.542 2.451 -11.834 1.00 0.00 H new ATOM 241 N GLU A 18 -5.354 0.924 -10.559 1.00 0.00 N ATOM 242 CA GLU A 18 -6.470 0.889 -11.487 1.00 0.00 C ATOM 243 C GLU A 18 -7.850 0.857 -10.811 1.00 0.00 C ATOM 244 O GLU A 18 -8.862 0.823 -11.508 1.00 0.00 O ATOM 245 CB GLU A 18 -6.249 -0.253 -12.494 1.00 0.00 C ATOM 246 CG GLU A 18 -5.817 -1.572 -11.834 1.00 0.00 C ATOM 247 CD GLU A 18 -4.300 -1.735 -11.709 1.00 0.00 C ATOM 248 OE1 GLU A 18 -3.756 -1.253 -10.688 1.00 0.00 O ATOM 249 OE2 GLU A 18 -3.691 -2.327 -12.620 1.00 0.00 O ATOM 0 H GLU A 18 -4.803 0.066 -10.588 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.489 1.834 -12.030 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.170 -0.419 -13.052 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.490 0.050 -13.215 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.262 -1.633 -10.841 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.216 -2.405 -12.414 1.00 0.00 H new ATOM 256 N VAL A 19 -7.904 0.870 -9.474 1.00 0.00 N ATOM 257 CA VAL A 19 -9.141 0.828 -8.701 1.00 0.00 C ATOM 258 C VAL A 19 -9.227 1.933 -7.641 1.00 0.00 C ATOM 259 O VAL A 19 -10.316 2.167 -7.118 1.00 0.00 O ATOM 260 CB VAL A 19 -9.291 -0.553 -8.037 1.00 0.00 C ATOM 261 CG1 VAL A 19 -9.520 -1.647 -9.086 1.00 0.00 C ATOM 262 CG2 VAL A 19 -8.085 -0.915 -7.159 1.00 0.00 C ATOM 0 H VAL A 19 -7.068 0.911 -8.891 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.959 1.002 -9.400 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.165 -0.490 -7.389 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.622 -2.612 -8.589 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.429 -1.429 -9.646 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.671 -1.679 -9.769 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.241 -1.898 -6.714 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.182 -0.932 -7.770 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -7.974 -0.172 -6.369 1.00 0.00 H new ATOM 272 N CYS A 20 -8.120 2.592 -7.277 1.00 0.00 N ATOM 273 CA CYS A 20 -8.141 3.469 -6.112 1.00 0.00 C ATOM 274 C CYS A 20 -8.865 4.793 -6.412 1.00 0.00 C ATOM 275 O CYS A 20 -8.521 5.480 -7.373 1.00 0.00 O ATOM 276 CB CYS A 20 -6.745 3.698 -5.601 1.00 0.00 C ATOM 277 SG CYS A 20 -6.542 4.689 -4.095 1.00 0.00 S ATOM 0 H CYS A 20 -7.224 2.535 -7.761 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.709 2.974 -5.325 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.290 2.723 -5.423 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.173 4.177 -6.396 1.00 0.00 H new ATOM 282 N PRO A 21 -9.872 5.169 -5.608 1.00 0.00 N ATOM 283 CA PRO A 21 -10.471 6.485 -5.673 1.00 0.00 C ATOM 284 C PRO A 21 -9.411 7.539 -5.337 1.00 0.00 C ATOM 285 O PRO A 21 -8.588 7.330 -4.451 1.00 0.00 O ATOM 286 CB PRO A 21 -11.625 6.487 -4.662 1.00 0.00 C ATOM 287 CG PRO A 21 -11.418 5.256 -3.775 1.00 0.00 C ATOM 288 CD PRO A 21 -10.358 4.411 -4.478 1.00 0.00 C ATOM 0 HA PRO A 21 -10.852 6.722 -6.667 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -11.620 7.401 -4.067 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -12.588 6.443 -5.170 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.089 5.544 -2.776 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.347 4.699 -3.656 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -9.541 4.176 -3.795 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.781 3.462 -4.807 1.00 0.00 H new ATOM 296 N VAL A 22 -9.453 8.670 -6.049 1.00 0.00 N ATOM 297 CA VAL A 22 -8.544 9.808 -5.923 1.00 0.00 C ATOM 298 C VAL A 22 -7.060 9.422 -5.832 1.00 0.00 C ATOM 299 O VAL A 22 -6.287 10.085 -5.143 1.00 0.00 O ATOM 300 CB VAL A 22 -9.027 10.834 -4.870 1.00 0.00 C ATOM 301 CG1 VAL A 22 -10.478 11.241 -5.158 1.00 0.00 C ATOM 302 CG2 VAL A 22 -8.880 10.407 -3.400 1.00 0.00 C ATOM 0 H VAL A 22 -10.162 8.822 -6.767 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.591 10.341 -6.873 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.351 11.682 -4.980 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.808 11.963 -4.411 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.540 11.690 -6.149 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.118 10.359 -5.118 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.249 11.202 -2.752 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.457 9.499 -3.226 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.829 10.218 -3.179 1.00 0.00 H new ATOM 312 N ASP A 23 -6.681 8.384 -6.586 1.00 0.00 N ATOM 313 CA ASP A 23 -5.331 7.931 -6.885 1.00 0.00 C ATOM 314 C ASP A 23 -4.344 8.091 -5.724 1.00 0.00 C ATOM 315 O ASP A 23 -3.225 8.565 -5.916 1.00 0.00 O ATOM 316 CB ASP A 23 -4.838 8.653 -8.157 1.00 0.00 C ATOM 317 CG ASP A 23 -5.744 8.519 -9.383 1.00 0.00 C ATOM 318 OD1 ASP A 23 -6.904 8.076 -9.225 1.00 0.00 O ATOM 319 OD2 ASP A 23 -5.264 8.911 -10.468 1.00 0.00 O ATOM 0 H ASP A 23 -7.377 7.792 -7.039 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.375 6.855 -7.054 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.718 9.712 -7.929 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.851 8.268 -8.413 1.00 0.00 H new ATOM 324 N CYS A 24 -4.705 7.642 -4.518 1.00 0.00 N ATOM 325 CA CYS A 24 -3.847 7.789 -3.339 1.00 0.00 C ATOM 326 C CYS A 24 -2.830 6.651 -3.204 1.00 0.00 C ATOM 327 O CYS A 24 -2.408 6.310 -2.095 1.00 0.00 O ATOM 328 CB CYS A 24 -4.693 7.975 -2.078 1.00 0.00 C ATOM 329 SG CYS A 24 -5.303 6.415 -1.397 1.00 0.00 S ATOM 0 H CYS A 24 -5.591 7.171 -4.333 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.253 8.693 -3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.099 8.487 -1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.541 8.620 -2.308 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.779 5.679 -2.357 1.00 0.00 H new ATOM 335 N ILE A 25 -2.411 6.091 -4.341 1.00 0.00 N ATOM 336 CA ILE A 25 -1.338 5.120 -4.468 1.00 0.00 C ATOM 337 C ILE A 25 -0.257 5.797 -5.316 1.00 0.00 C ATOM 338 O ILE A 25 -0.570 6.552 -6.235 1.00 0.00 O ATOM 339 CB ILE A 25 -1.806 3.774 -5.074 1.00 0.00 C ATOM 340 CG1 ILE A 25 -1.968 3.803 -6.599 1.00 0.00 C ATOM 341 CG2 ILE A 25 -3.040 3.112 -4.416 1.00 0.00 C ATOM 342 CD1 ILE A 25 -3.092 4.713 -7.115 1.00 0.00 C ATOM 0 H ILE A 25 -2.837 6.318 -5.240 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.954 4.844 -3.486 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.964 3.129 -4.825 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.027 4.126 -7.043 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.154 2.788 -6.949 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.268 2.178 -4.929 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.827 2.908 -3.367 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.895 3.784 -4.488 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.127 4.666 -8.203 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.046 4.380 -6.706 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.902 5.740 -6.802 1.00 0.00 H new ATOM 354 N HIS A 26 1.012 5.568 -4.996 1.00 0.00 N ATOM 355 CA HIS A 26 2.148 6.267 -5.552 1.00 0.00 C ATOM 356 C HIS A 26 3.269 5.254 -5.749 1.00 0.00 C ATOM 357 O HIS A 26 3.277 4.238 -5.070 1.00 0.00 O ATOM 358 CB HIS A 26 2.547 7.312 -4.511 1.00 0.00 C ATOM 359 CG HIS A 26 1.444 8.310 -4.247 1.00 0.00 C ATOM 360 ND1 HIS A 26 0.955 9.223 -5.156 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.584 8.302 -3.178 1.00 0.00 C ATOM 362 CE1 HIS A 26 -0.157 9.766 -4.632 1.00 0.00 C ATOM 363 NE2 HIS A 26 -0.420 9.241 -3.424 1.00 0.00 N ATOM 0 H HIS A 26 1.280 4.859 -4.313 1.00 0.00 H new ATOM 0 HA HIS A 26 1.933 6.742 -6.509 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.811 6.811 -3.580 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.437 7.840 -4.852 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.669 7.679 -2.300 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.758 10.522 -5.116 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.198 9.480 -2.809 1.00 0.00 H new ATOM 371 N GLU A 27 4.217 5.512 -6.642 1.00 0.00 N ATOM 372 CA GLU A 27 5.425 4.711 -6.767 1.00 0.00 C ATOM 373 C GLU A 27 6.550 5.270 -5.905 1.00 0.00 C ATOM 374 O GLU A 27 6.805 6.472 -5.905 1.00 0.00 O ATOM 375 CB GLU A 27 5.910 4.649 -8.222 1.00 0.00 C ATOM 376 CG GLU A 27 4.976 3.787 -9.066 1.00 0.00 C ATOM 377 CD GLU A 27 5.534 3.453 -10.447 1.00 0.00 C ATOM 378 OE1 GLU A 27 6.777 3.458 -10.608 1.00 0.00 O ATOM 379 OE2 GLU A 27 4.698 3.121 -11.314 1.00 0.00 O ATOM 0 H GLU A 27 4.167 6.288 -7.303 1.00 0.00 H new ATOM 0 HA GLU A 27 5.169 3.707 -6.428 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.958 5.656 -8.637 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.920 4.241 -8.257 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.770 2.859 -8.532 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.024 4.305 -9.183 1.00 0.00 H new ATOM 386 N GLY A 28 7.223 4.378 -5.179 1.00 0.00 N ATOM 387 CA GLY A 28 8.485 4.678 -4.526 1.00 0.00 C ATOM 388 C GLY A 28 9.538 4.558 -5.627 1.00 0.00 C ATOM 389 O GLY A 28 10.378 5.436 -5.794 1.00 0.00 O ATOM 0 H GLY A 28 6.901 3.422 -5.030 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.478 5.679 -4.094 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.684 3.981 -3.712 1.00 0.00 H new ATOM 393 N GLU A 29 9.429 3.456 -6.379 1.00 0.00 N ATOM 394 CA GLU A 29 10.112 3.145 -7.625 1.00 0.00 C ATOM 395 C GLU A 29 9.503 1.812 -8.067 1.00 0.00 C ATOM 396 O GLU A 29 8.375 1.783 -8.551 1.00 0.00 O ATOM 397 CB GLU A 29 11.649 3.155 -7.470 1.00 0.00 C ATOM 398 CG GLU A 29 12.412 2.785 -8.755 1.00 0.00 C ATOM 399 CD GLU A 29 12.089 3.725 -9.910 1.00 0.00 C ATOM 400 OE1 GLU A 29 11.089 3.436 -10.604 1.00 0.00 O ATOM 401 OE2 GLU A 29 12.830 4.715 -10.069 1.00 0.00 O ATOM 0 H GLU A 29 8.805 2.699 -6.101 1.00 0.00 H new ATOM 0 HA GLU A 29 9.964 3.898 -8.399 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.964 4.147 -7.146 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.929 2.457 -6.680 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.484 2.810 -8.558 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.164 1.763 -9.041 1.00 0.00 H new ATOM 408 N ASP A 30 10.171 0.693 -7.798 1.00 0.00 N ATOM 409 CA ASP A 30 9.691 -0.648 -8.129 1.00 0.00 C ATOM 410 C ASP A 30 9.052 -1.264 -6.891 1.00 0.00 C ATOM 411 O ASP A 30 9.380 -2.355 -6.418 1.00 0.00 O ATOM 412 CB ASP A 30 10.848 -1.421 -8.765 1.00 0.00 C ATOM 413 CG ASP A 30 10.919 -1.134 -10.266 1.00 0.00 C ATOM 414 OD1 ASP A 30 10.155 -0.260 -10.748 1.00 0.00 O ATOM 415 OD2 ASP A 30 11.678 -1.869 -10.931 1.00 0.00 O ATOM 0 H ASP A 30 11.080 0.692 -7.334 1.00 0.00 H new ATOM 0 HA ASP A 30 8.896 -0.657 -8.874 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.787 -1.139 -8.289 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.715 -2.490 -8.598 1.00 0.00 H new ATOM 420 N GLN A 31 8.107 -0.482 -6.379 1.00 0.00 N ATOM 421 CA GLN A 31 7.440 -0.620 -5.114 1.00 0.00 C ATOM 422 C GLN A 31 6.432 0.518 -5.102 1.00 0.00 C ATOM 423 O GLN A 31 6.785 1.630 -5.505 1.00 0.00 O ATOM 424 CB GLN A 31 8.510 -0.436 -4.019 1.00 0.00 C ATOM 425 CG GLN A 31 8.050 0.098 -2.654 1.00 0.00 C ATOM 426 CD GLN A 31 7.312 -0.887 -1.758 1.00 0.00 C ATOM 427 OE1 GLN A 31 6.753 -1.948 -2.325 1.00 0.00 O flip ATOM 428 NE2 GLN A 31 7.266 -0.688 -0.547 1.00 0.00 N flip ATOM 0 H GLN A 31 7.768 0.331 -6.893 1.00 0.00 H new ATOM 0 HA GLN A 31 6.947 -1.579 -4.952 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.993 -1.400 -3.857 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.272 0.241 -4.405 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.926 0.460 -2.116 1.00 0.00 H new ATOM 0 HG3 GLN A 31 7.402 0.958 -2.824 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.709 0.140 -0.149 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.785 -1.351 0.061 1.00 0.00 H new ATOM 437 N TYR A 32 5.209 0.246 -4.648 1.00 0.00 N ATOM 438 CA TYR A 32 4.166 1.252 -4.531 1.00 0.00 C ATOM 439 C TYR A 32 4.026 1.680 -3.071 1.00 0.00 C ATOM 440 O TYR A 32 4.616 1.073 -2.181 1.00 0.00 O ATOM 441 CB TYR A 32 2.858 0.738 -5.147 1.00 0.00 C ATOM 442 CG TYR A 32 2.830 0.848 -6.663 1.00 0.00 C ATOM 443 CD1 TYR A 32 3.653 0.021 -7.453 1.00 0.00 C ATOM 444 CD2 TYR A 32 2.064 1.855 -7.283 1.00 0.00 C ATOM 445 CE1 TYR A 32 3.663 0.158 -8.852 1.00 0.00 C ATOM 446 CE2 TYR A 32 2.103 2.014 -8.679 1.00 0.00 C ATOM 447 CZ TYR A 32 2.885 1.151 -9.466 1.00 0.00 C ATOM 448 OH TYR A 32 2.900 1.281 -10.820 1.00 0.00 O ATOM 0 H TYR A 32 4.917 -0.685 -4.351 1.00 0.00 H new ATOM 0 HA TYR A 32 4.437 2.144 -5.097 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.714 -0.304 -4.861 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.022 1.301 -4.732 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.279 -0.722 -6.981 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.445 2.507 -6.684 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.270 -0.502 -9.455 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.531 2.801 -9.148 1.00 0.00 H new ATOM 0 HH TYR A 32 3.434 2.064 -11.068 1.00 0.00 H new ATOM 458 N TYR A 33 3.282 2.760 -2.842 1.00 0.00 N ATOM 459 CA TYR A 33 3.083 3.406 -1.560 1.00 0.00 C ATOM 460 C TYR A 33 1.666 3.967 -1.536 1.00 0.00 C ATOM 461 O TYR A 33 1.333 4.794 -2.379 1.00 0.00 O ATOM 462 CB TYR A 33 4.114 4.533 -1.416 1.00 0.00 C ATOM 463 CG TYR A 33 5.405 4.062 -0.784 1.00 0.00 C ATOM 464 CD1 TYR A 33 5.453 3.879 0.607 1.00 0.00 C ATOM 465 CD2 TYR A 33 6.486 3.644 -1.579 1.00 0.00 C ATOM 466 CE1 TYR A 33 6.520 3.181 1.193 1.00 0.00 C ATOM 467 CE2 TYR A 33 7.572 2.977 -0.986 1.00 0.00 C ATOM 468 CZ TYR A 33 7.533 2.652 0.380 1.00 0.00 C ATOM 469 OH TYR A 33 8.528 1.915 0.945 1.00 0.00 O ATOM 0 H TYR A 33 2.776 3.229 -3.593 1.00 0.00 H new ATOM 0 HA TYR A 33 3.211 2.706 -0.734 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.327 4.954 -2.399 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.689 5.334 -0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.665 4.277 1.229 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.482 3.835 -2.642 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.561 3.052 2.264 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.435 2.715 -1.580 1.00 0.00 H new ATOM 0 HH TYR A 33 9.152 1.619 0.249 1.00 0.00 H new ATOM 479 N ILE A 34 0.834 3.521 -0.594 1.00 0.00 N ATOM 480 CA ILE A 34 -0.502 4.041 -0.386 1.00 0.00 C ATOM 481 C ILE A 34 -0.389 5.188 0.625 1.00 0.00 C ATOM 482 O ILE A 34 0.239 4.989 1.662 1.00 0.00 O ATOM 483 CB ILE A 34 -1.432 2.911 0.113 1.00 0.00 C ATOM 484 CG1 ILE A 34 -1.771 1.883 -0.996 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.729 3.533 0.655 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.296 0.557 -0.435 1.00 0.00 C ATOM 0 H ILE A 34 1.083 2.774 0.054 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.937 4.418 -1.311 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.904 2.370 0.898 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.518 2.310 -1.665 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.879 1.692 -1.593 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.391 2.743 1.009 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.493 4.206 1.480 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.224 4.092 -0.139 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.517 -0.124 -1.257 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.541 0.111 0.212 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.204 0.739 0.139 1.00 0.00 H new ATOM 498 N ASP A 35 -0.969 6.371 0.370 1.00 0.00 N ATOM 499 CA ASP A 35 -1.057 7.367 1.441 1.00 0.00 C ATOM 500 C ASP A 35 -2.128 6.881 2.412 1.00 0.00 C ATOM 501 O ASP A 35 -3.300 6.829 2.029 1.00 0.00 O ATOM 502 CB ASP A 35 -1.435 8.780 0.979 1.00 0.00 C ATOM 503 CG ASP A 35 -1.192 9.775 2.110 1.00 0.00 C ATOM 504 OD1 ASP A 35 -1.518 9.456 3.275 1.00 0.00 O ATOM 505 OD2 ASP A 35 -0.596 10.838 1.864 1.00 0.00 O ATOM 0 H ASP A 35 -1.367 6.651 -0.527 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.064 7.453 1.883 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.845 9.057 0.105 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.482 8.806 0.678 1.00 0.00 H new ATOM 510 N PRO A 36 -1.777 6.539 3.655 1.00 0.00 N ATOM 511 CA PRO A 36 -2.760 6.041 4.585 1.00 0.00 C ATOM 512 C PRO A 36 -3.789 7.116 4.925 1.00 0.00 C ATOM 513 O PRO A 36 -4.935 6.798 5.222 1.00 0.00 O ATOM 514 CB PRO A 36 -1.967 5.625 5.817 1.00 0.00 C ATOM 515 CG PRO A 36 -0.705 6.481 5.778 1.00 0.00 C ATOM 516 CD PRO A 36 -0.477 6.712 4.289 1.00 0.00 C ATOM 0 HA PRO A 36 -3.327 5.208 4.170 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.535 5.800 6.730 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.725 4.563 5.791 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.841 7.421 6.314 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.141 5.971 6.239 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.082 7.711 4.105 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.249 6.004 3.890 1.00 0.00 H new ATOM 524 N ASP A 37 -3.385 8.387 4.912 1.00 0.00 N ATOM 525 CA ASP A 37 -4.247 9.463 5.364 1.00 0.00 C ATOM 526 C ASP A 37 -5.192 9.888 4.246 1.00 0.00 C ATOM 527 O ASP A 37 -6.291 10.356 4.535 1.00 0.00 O ATOM 528 CB ASP A 37 -3.411 10.623 5.909 1.00 0.00 C ATOM 529 CG ASP A 37 -2.558 10.182 7.085 1.00 0.00 C ATOM 530 OD1 ASP A 37 -3.104 9.610 8.057 1.00 0.00 O ATOM 531 OD2 ASP A 37 -1.327 10.391 7.019 1.00 0.00 O ATOM 0 H ASP A 37 -2.465 8.689 4.592 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.869 9.110 6.187 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.771 11.015 5.119 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.069 11.435 6.218 1.00 0.00 H new ATOM 536 N VAL A 38 -4.790 9.729 2.975 1.00 0.00 N ATOM 537 CA VAL A 38 -5.709 9.996 1.873 1.00 0.00 C ATOM 538 C VAL A 38 -6.564 8.753 1.575 1.00 0.00 C ATOM 539 O VAL A 38 -7.693 8.900 1.114 1.00 0.00 O ATOM 540 CB VAL A 38 -4.970 10.578 0.655 1.00 0.00 C ATOM 541 CG1 VAL A 38 -5.947 10.975 -0.464 1.00 0.00 C ATOM 542 CG2 VAL A 38 -4.131 11.810 1.039 1.00 0.00 C ATOM 0 H VAL A 38 -3.857 9.424 2.696 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.413 10.775 2.166 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.310 9.790 0.292 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.389 11.382 -1.307 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.505 10.097 -0.788 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.641 11.728 -0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.623 12.194 0.154 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.784 12.582 1.447 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.391 11.527 1.788 1.00 0.00 H new ATOM 552 N CYS A 39 -6.077 7.534 1.853 1.00 0.00 N ATOM 553 CA CYS A 39 -6.902 6.336 1.712 1.00 0.00 C ATOM 554 C CYS A 39 -8.144 6.416 2.611 1.00 0.00 C ATOM 555 O CYS A 39 -8.041 6.516 3.831 1.00 0.00 O ATOM 556 CB CYS A 39 -6.111 5.088 2.012 1.00 0.00 C ATOM 557 SG CYS A 39 -7.123 3.592 1.992 1.00 0.00 S ATOM 0 H CYS A 39 -5.125 7.358 2.173 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.232 6.284 0.674 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.309 4.988 1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.640 5.189 2.990 1.00 0.00 H new ATOM 562 N ILE A 40 -9.332 6.343 2.001 1.00 0.00 N ATOM 563 CA ILE A 40 -10.615 6.442 2.693 1.00 0.00 C ATOM 564 C ILE A 40 -11.191 5.052 3.012 1.00 0.00 C ATOM 565 O ILE A 40 -12.407 4.869 2.986 1.00 0.00 O ATOM 566 CB ILE A 40 -11.584 7.314 1.864 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.732 6.787 0.424 1.00 0.00 C ATOM 568 CG2 ILE A 40 -11.108 8.774 1.857 1.00 0.00 C ATOM 569 CD1 ILE A 40 -12.939 7.389 -0.300 1.00 0.00 C ATOM 0 H ILE A 40 -9.427 6.211 0.994 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.467 6.930 3.656 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.566 7.262 2.334 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.826 7.014 -0.137 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.830 5.702 0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -11.799 9.379 1.270 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.075 9.151 2.879 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -10.112 8.830 1.417 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -12.997 6.984 -1.310 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -13.851 7.140 0.243 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -12.831 8.472 -0.349 1.00 0.00 H new ATOM 581 N ASP A 41 -10.324 4.073 3.305 1.00 0.00 N ATOM 582 CA ASP A 41 -10.681 2.697 3.667 1.00 0.00 C ATOM 583 C ASP A 41 -11.740 2.086 2.749 1.00 0.00 C ATOM 584 O ASP A 41 -12.645 1.378 3.185 1.00 0.00 O ATOM 585 CB ASP A 41 -11.062 2.601 5.153 1.00 0.00 C ATOM 586 CG ASP A 41 -9.828 2.629 6.024 1.00 0.00 C ATOM 587 OD1 ASP A 41 -8.911 1.792 5.869 1.00 0.00 O ATOM 588 OD2 ASP A 41 -9.655 3.524 6.867 1.00 0.00 O ATOM 0 H ASP A 41 -9.315 4.225 3.296 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.790 2.089 3.514 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.720 3.429 5.419 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.619 1.681 5.332 1.00 0.00 H new ATOM 593 N CYS A 42 -11.589 2.329 1.447 1.00 0.00 N ATOM 594 CA CYS A 42 -12.504 1.807 0.445 1.00 0.00 C ATOM 595 C CYS A 42 -12.322 0.294 0.221 1.00 0.00 C ATOM 596 O CYS A 42 -13.230 -0.383 -0.259 1.00 0.00 O ATOM 597 CB CYS A 42 -12.327 2.583 -0.833 1.00 0.00 C ATOM 598 SG CYS A 42 -11.156 1.874 -2.008 1.00 0.00 S ATOM 0 H CYS A 42 -10.830 2.892 1.063 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.525 1.934 0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.297 2.673 -1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -12.000 3.593 -0.584 1.00 0.00 H new ATOM 603 N GLY A 43 -11.134 -0.227 0.549 1.00 0.00 N ATOM 604 CA GLY A 43 -10.706 -1.575 0.217 1.00 0.00 C ATOM 605 C GLY A 43 -10.226 -1.655 -1.238 1.00 0.00 C ATOM 606 O GLY A 43 -9.533 -0.762 -1.735 1.00 0.00 O ATOM 0 H GLY A 43 -10.430 0.299 1.067 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.902 -1.881 0.887 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -11.531 -2.271 0.371 1.00 0.00 H new ATOM 610 N ALA A 44 -10.593 -2.738 -1.927 1.00 0.00 N ATOM 611 CA ALA A 44 -10.346 -2.968 -3.348 1.00 0.00 C ATOM 612 C ALA A 44 -8.879 -3.312 -3.626 1.00 0.00 C ATOM 613 O ALA A 44 -8.576 -4.443 -4.003 1.00 0.00 O ATOM 614 CB ALA A 44 -10.850 -1.800 -4.213 1.00 0.00 C ATOM 0 H ALA A 44 -11.092 -3.511 -1.488 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.928 -3.843 -3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.647 -2.011 -5.263 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -11.923 -1.677 -4.068 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.337 -0.883 -3.921 1.00 0.00 H new ATOM 620 N CYS A 45 -7.972 -2.352 -3.429 1.00 0.00 N ATOM 621 CA CYS A 45 -6.535 -2.500 -3.655 1.00 0.00 C ATOM 622 C CYS A 45 -6.019 -3.797 -3.002 1.00 0.00 C ATOM 623 O CYS A 45 -5.428 -4.650 -3.666 1.00 0.00 O ATOM 624 CB CYS A 45 -5.831 -1.235 -3.218 1.00 0.00 C ATOM 625 SG CYS A 45 -6.037 -0.780 -1.478 1.00 0.00 S ATOM 0 H CYS A 45 -8.227 -1.422 -3.097 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.312 -2.618 -4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.766 -1.346 -3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.189 -0.411 -3.835 1.00 0.00 H new ATOM 630 N GLU A 46 -6.352 -3.988 -1.722 1.00 0.00 N ATOM 631 CA GLU A 46 -6.126 -5.195 -0.932 1.00 0.00 C ATOM 632 C GLU A 46 -6.467 -6.494 -1.674 1.00 0.00 C ATOM 633 O GLU A 46 -5.762 -7.497 -1.546 1.00 0.00 O ATOM 634 CB GLU A 46 -6.931 -5.089 0.378 1.00 0.00 C ATOM 635 CG GLU A 46 -8.367 -4.585 0.128 1.00 0.00 C ATOM 636 CD GLU A 46 -9.334 -4.809 1.277 1.00 0.00 C ATOM 637 OE1 GLU A 46 -8.878 -5.124 2.399 1.00 0.00 O ATOM 638 OE2 GLU A 46 -10.538 -4.620 1.009 1.00 0.00 O ATOM 0 H GLU A 46 -6.814 -3.258 -1.180 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.058 -5.253 -0.724 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.967 -6.065 0.862 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.422 -4.412 1.064 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.329 -3.518 -0.092 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -8.760 -5.080 -0.760 1.00 0.00 H new ATOM 645 N ALA A 47 -7.578 -6.481 -2.413 1.00 0.00 N ATOM 646 CA ALA A 47 -8.121 -7.642 -3.084 1.00 0.00 C ATOM 647 C ALA A 47 -7.458 -7.817 -4.445 1.00 0.00 C ATOM 648 O ALA A 47 -7.274 -8.953 -4.879 1.00 0.00 O ATOM 649 CB ALA A 47 -9.641 -7.505 -3.215 1.00 0.00 C ATOM 0 H ALA A 47 -8.132 -5.637 -2.559 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.912 -8.534 -2.493 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -10.043 -8.383 -3.721 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -10.086 -7.422 -2.223 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.877 -6.612 -3.794 1.00 0.00 H new ATOM 655 N VAL A 48 -7.115 -6.721 -5.137 1.00 0.00 N ATOM 656 CA VAL A 48 -6.503 -6.858 -6.454 1.00 0.00 C ATOM 657 C VAL A 48 -5.015 -7.200 -6.360 1.00 0.00 C ATOM 658 O VAL A 48 -4.504 -7.838 -7.277 1.00 0.00 O ATOM 659 CB VAL A 48 -6.812 -5.679 -7.391 1.00 0.00 C ATOM 660 CG1 VAL A 48 -8.292 -5.700 -7.798 1.00 0.00 C ATOM 661 CG2 VAL A 48 -6.478 -4.318 -6.788 1.00 0.00 C ATOM 0 H VAL A 48 -7.247 -5.762 -4.815 1.00 0.00 H new ATOM 0 HA VAL A 48 -6.977 -7.716 -6.932 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.171 -5.810 -8.263 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -8.499 -4.860 -8.462 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -8.514 -6.634 -8.314 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -8.915 -5.621 -6.907 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -6.722 -3.533 -7.504 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.059 -4.171 -5.877 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -5.415 -4.276 -6.551 1.00 0.00 H new ATOM 671 N CYS A 49 -4.325 -6.844 -5.266 1.00 0.00 N ATOM 672 CA CYS A 49 -2.955 -7.311 -5.042 1.00 0.00 C ATOM 673 C CYS A 49 -2.966 -8.851 -4.990 1.00 0.00 C ATOM 674 O CYS A 49 -3.530 -9.402 -4.042 1.00 0.00 O ATOM 675 CB CYS A 49 -2.401 -6.695 -3.769 1.00 0.00 C ATOM 676 SG CYS A 49 -0.624 -6.770 -3.451 1.00 0.00 S ATOM 0 H CYS A 49 -4.692 -6.240 -4.531 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.301 -7.000 -5.856 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.691 -5.644 -3.760 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.905 -7.172 -2.928 1.00 0.00 H new ATOM 681 N PRO A 50 -2.381 -9.581 -5.964 1.00 0.00 N ATOM 682 CA PRO A 50 -2.521 -11.038 -6.091 1.00 0.00 C ATOM 683 C PRO A 50 -1.555 -11.747 -5.131 1.00 0.00 C ATOM 684 O PRO A 50 -0.790 -12.631 -5.510 1.00 0.00 O ATOM 685 CB PRO A 50 -2.187 -11.318 -7.560 1.00 0.00 C ATOM 686 CG PRO A 50 -1.108 -10.275 -7.859 1.00 0.00 C ATOM 687 CD PRO A 50 -1.581 -9.057 -7.062 1.00 0.00 C ATOM 0 HA PRO A 50 -3.514 -11.404 -5.831 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.821 -12.334 -7.706 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.058 -11.197 -8.204 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.122 -10.610 -7.538 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.039 -10.059 -8.925 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -0.734 -8.483 -6.688 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.169 -8.386 -7.688 1.00 0.00 H new ATOM 695 N VAL A 51 -1.586 -11.308 -3.877 1.00 0.00 N ATOM 696 CA VAL A 51 -0.658 -11.601 -2.799 1.00 0.00 C ATOM 697 C VAL A 51 -1.275 -11.076 -1.495 1.00 0.00 C ATOM 698 O VAL A 51 -1.085 -11.681 -0.443 1.00 0.00 O ATOM 699 CB VAL A 51 0.753 -11.000 -3.081 1.00 0.00 C ATOM 700 CG1 VAL A 51 0.829 -10.049 -4.289 1.00 0.00 C ATOM 701 CG2 VAL A 51 1.327 -10.202 -1.904 1.00 0.00 C ATOM 0 H VAL A 51 -2.329 -10.683 -3.565 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.501 -12.676 -2.714 1.00 0.00 H new ATOM 0 HB VAL A 51 1.330 -11.903 -3.277 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.850 -9.685 -4.401 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.533 -10.583 -5.192 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.158 -9.205 -4.130 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.310 -9.814 -2.172 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.661 -9.372 -1.668 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.419 -10.852 -1.034 1.00 0.00 H new ATOM 711 N SER A 52 -1.992 -9.943 -1.554 1.00 0.00 N ATOM 712 CA SER A 52 -2.566 -9.280 -0.399 1.00 0.00 C ATOM 713 C SER A 52 -1.465 -8.928 0.605 1.00 0.00 C ATOM 714 O SER A 52 -1.497 -9.337 1.762 1.00 0.00 O ATOM 715 CB SER A 52 -3.702 -10.129 0.177 1.00 0.00 C ATOM 716 OG SER A 52 -4.641 -10.413 -0.845 1.00 0.00 O ATOM 0 H SER A 52 -2.187 -9.461 -2.431 1.00 0.00 H new ATOM 0 HA SER A 52 -3.019 -8.331 -0.685 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.305 -11.057 0.589 1.00 0.00 H new ATOM 0 HB3 SER A 52 -4.188 -9.599 0.996 1.00 0.00 H new ATOM 0 HG SER A 52 -5.048 -9.578 -1.157 1.00 0.00 H new ATOM 722 N ALA A 53 -0.489 -8.144 0.135 1.00 0.00 N ATOM 723 CA ALA A 53 0.574 -7.560 0.951 1.00 0.00 C ATOM 724 C ALA A 53 0.080 -6.306 1.673 1.00 0.00 C ATOM 725 O ALA A 53 0.724 -5.820 2.604 1.00 0.00 O ATOM 726 CB ALA A 53 1.749 -7.179 0.049 1.00 0.00 C ATOM 0 H ALA A 53 -0.417 -7.893 -0.851 1.00 0.00 H new ATOM 0 HA ALA A 53 0.884 -8.296 1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.545 -6.743 0.653 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.123 -8.069 -0.456 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.417 -6.453 -0.693 1.00 0.00 H new ATOM 732 N ILE A 54 -1.035 -5.758 1.188 1.00 0.00 N ATOM 733 CA ILE A 54 -1.681 -4.590 1.738 1.00 0.00 C ATOM 734 C ILE A 54 -2.445 -5.032 2.983 1.00 0.00 C ATOM 735 O ILE A 54 -3.267 -5.943 2.907 1.00 0.00 O ATOM 736 CB ILE A 54 -2.615 -3.983 0.679 1.00 0.00 C ATOM 737 CG1 ILE A 54 -1.854 -3.676 -0.625 1.00 0.00 C ATOM 738 CG2 ILE A 54 -3.265 -2.711 1.237 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.760 -3.182 -1.756 1.00 0.00 C ATOM 0 H ILE A 54 -1.521 -6.136 0.374 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.959 -3.822 2.016 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.392 -4.710 0.442 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.093 -2.922 -0.424 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.333 -4.575 -0.953 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.927 -2.281 0.486 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.840 -2.958 2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.490 -1.989 1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.159 -2.985 -2.644 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.505 -3.944 -1.984 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.261 -2.265 -1.446 1.00 0.00 H new ATOM 751 N TYR A 55 -2.183 -4.386 4.118 1.00 0.00 N ATOM 752 CA TYR A 55 -2.893 -4.604 5.359 1.00 0.00 C ATOM 753 C TYR A 55 -3.176 -3.242 5.973 1.00 0.00 C ATOM 754 O TYR A 55 -2.655 -2.231 5.511 1.00 0.00 O ATOM 755 CB TYR A 55 -1.999 -5.423 6.282 1.00 0.00 C ATOM 756 CG TYR A 55 -1.796 -6.857 5.844 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.880 -7.753 5.864 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.559 -7.263 5.309 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.732 -9.046 5.335 1.00 0.00 C ATOM 760 CE2 TYR A 55 -0.417 -8.550 4.766 1.00 0.00 C ATOM 761 CZ TYR A 55 -1.508 -9.435 4.767 1.00 0.00 C ATOM 762 OH TYR A 55 -1.421 -10.623 4.112 1.00 0.00 O ATOM 0 H TYR A 55 -1.451 -3.680 4.193 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.829 -5.139 5.200 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.026 -4.936 6.352 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.430 -5.419 7.283 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.826 -7.447 6.286 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.281 -6.584 5.316 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.559 -9.740 5.365 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.530 -8.859 4.348 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.427 -10.465 3.145 1.00 0.00 H new ATOM 772 N HIS A 56 -3.991 -3.203 7.023 1.00 0.00 N ATOM 773 CA HIS A 56 -4.193 -1.968 7.758 1.00 0.00 C ATOM 774 C HIS A 56 -2.884 -1.573 8.431 1.00 0.00 C ATOM 775 O HIS A 56 -2.148 -2.455 8.880 1.00 0.00 O ATOM 776 CB HIS A 56 -5.294 -2.172 8.802 1.00 0.00 C ATOM 777 CG HIS A 56 -5.977 -0.897 9.207 1.00 0.00 C ATOM 778 ND1 HIS A 56 -5.897 -0.279 10.434 1.00 0.00 N ATOM 779 CD2 HIS A 56 -6.776 -0.133 8.404 1.00 0.00 C ATOM 780 CE1 HIS A 56 -6.611 0.856 10.360 1.00 0.00 C ATOM 781 NE2 HIS A 56 -7.153 0.996 9.138 1.00 0.00 N ATOM 0 H HIS A 56 -4.514 -4.004 7.377 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.499 -1.171 7.080 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.037 -2.863 8.405 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.863 -2.641 9.686 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -5.389 -0.620 11.250 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -7.064 -0.360 7.388 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.733 1.559 11.171 1.00 0.00 H new ATOM 789 N GLU A 57 -2.604 -0.271 8.558 1.00 0.00 N ATOM 790 CA GLU A 57 -1.425 0.176 9.274 1.00 0.00 C ATOM 791 C GLU A 57 -1.289 -0.502 10.633 1.00 0.00 C ATOM 792 O GLU A 57 -0.214 -0.966 11.008 1.00 0.00 O ATOM 793 CB GLU A 57 -1.489 1.702 9.463 1.00 0.00 C ATOM 794 CG GLU A 57 -1.391 2.584 8.223 1.00 0.00 C ATOM 795 CD GLU A 57 -1.323 4.070 8.589 1.00 0.00 C ATOM 796 OE1 GLU A 57 -2.379 4.632 8.944 1.00 0.00 O ATOM 797 OE2 GLU A 57 -0.231 4.674 8.503 1.00 0.00 O ATOM 0 H GLU A 57 -3.179 0.479 8.174 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.552 -0.096 8.681 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.427 1.937 9.966 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.684 1.988 10.140 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.505 2.309 7.650 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.254 2.406 7.581 1.00 0.00 H new ATOM 804 N ASP A 58 -2.404 -0.588 11.351 1.00 0.00 N ATOM 805 CA ASP A 58 -2.445 -1.253 12.639 1.00 0.00 C ATOM 806 C ASP A 58 -1.985 -2.708 12.552 1.00 0.00 C ATOM 807 O ASP A 58 -1.241 -3.196 13.405 1.00 0.00 O ATOM 808 CB ASP A 58 -3.865 -1.177 13.197 1.00 0.00 C ATOM 809 CG ASP A 58 -3.936 -1.832 14.566 1.00 0.00 C ATOM 810 OD1 ASP A 58 -3.285 -1.291 15.482 1.00 0.00 O ATOM 811 OD2 ASP A 58 -4.637 -2.863 14.655 1.00 0.00 O ATOM 0 H ASP A 58 -3.299 -0.199 11.054 1.00 0.00 H new ATOM 0 HA ASP A 58 -1.753 -0.741 13.308 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -4.178 -0.135 13.269 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -4.557 -1.671 12.515 1.00 0.00 H new ATOM 816 N PHE A 59 -2.405 -3.375 11.477 1.00 0.00 N ATOM 817 CA PHE A 59 -2.292 -4.810 11.317 1.00 0.00 C ATOM 818 C PHE A 59 -0.884 -5.218 10.910 1.00 0.00 C ATOM 819 O PHE A 59 -0.429 -6.299 11.272 1.00 0.00 O ATOM 820 CB PHE A 59 -3.295 -5.267 10.256 1.00 0.00 C ATOM 821 CG PHE A 59 -4.781 -5.166 10.564 1.00 0.00 C ATOM 822 CD1 PHE A 59 -5.259 -4.639 11.781 1.00 0.00 C ATOM 823 CD2 PHE A 59 -5.701 -5.571 9.577 1.00 0.00 C ATOM 824 CE1 PHE A 59 -6.638 -4.461 11.981 1.00 0.00 C ATOM 825 CE2 PHE A 59 -7.081 -5.398 9.781 1.00 0.00 C ATOM 826 CZ PHE A 59 -7.550 -4.831 10.978 1.00 0.00 C ATOM 0 H PHE A 59 -2.842 -2.914 10.679 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.508 -5.287 12.273 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.105 -4.690 9.351 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -3.076 -6.309 10.021 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.563 -4.371 12.562 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -5.345 -6.016 8.660 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -6.998 -4.039 12.908 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -7.781 -5.701 9.017 1.00 0.00 H new ATOM 0 HZ PHE A 59 -8.609 -4.680 11.127 1.00 0.00 H new ATOM 836 N VAL A 60 -0.209 -4.384 10.119 1.00 0.00 N ATOM 837 CA VAL A 60 1.145 -4.685 9.678 1.00 0.00 C ATOM 838 C VAL A 60 2.049 -4.955 10.896 1.00 0.00 C ATOM 839 O VAL A 60 2.083 -4.114 11.795 1.00 0.00 O ATOM 840 CB VAL A 60 1.657 -3.532 8.803 1.00 0.00 C ATOM 841 CG1 VAL A 60 3.168 -3.664 8.589 1.00 0.00 C ATOM 842 CG2 VAL A 60 0.945 -3.585 7.445 1.00 0.00 C ATOM 0 H VAL A 60 -0.580 -3.499 9.774 1.00 0.00 H new ATOM 0 HA VAL A 60 1.157 -5.591 9.072 1.00 0.00 H new ATOM 0 HB VAL A 60 1.451 -2.583 9.298 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.521 -2.841 7.967 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.676 -3.634 9.553 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.384 -4.611 8.094 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.301 -2.770 6.815 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.157 -4.538 6.960 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.130 -3.485 7.594 1.00 0.00 H new ATOM 852 N PRO A 61 2.766 -6.094 10.959 1.00 0.00 N ATOM 853 CA PRO A 61 3.649 -6.420 12.075 1.00 0.00 C ATOM 854 C PRO A 61 4.685 -5.327 12.339 1.00 0.00 C ATOM 855 O PRO A 61 5.168 -4.696 11.404 1.00 0.00 O ATOM 856 CB PRO A 61 4.348 -7.727 11.687 1.00 0.00 C ATOM 857 CG PRO A 61 3.378 -8.382 10.710 1.00 0.00 C ATOM 858 CD PRO A 61 2.749 -7.186 9.996 1.00 0.00 C ATOM 0 HA PRO A 61 3.073 -6.513 12.996 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.317 -7.540 11.224 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.527 -8.359 12.557 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.892 -9.043 10.013 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.630 -8.983 11.226 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.312 -6.926 9.100 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.731 -7.411 9.679 1.00 0.00 H new ATOM 866 N GLU A 62 5.037 -5.117 13.604 1.00 0.00 N ATOM 867 CA GLU A 62 6.031 -4.223 14.146 1.00 0.00 C ATOM 868 C GLU A 62 7.329 -4.176 13.334 1.00 0.00 C ATOM 869 O GLU A 62 7.805 -3.086 13.021 1.00 0.00 O ATOM 870 CB GLU A 62 6.184 -4.683 15.593 1.00 0.00 C ATOM 871 CG GLU A 62 5.149 -4.021 16.523 1.00 0.00 C ATOM 872 CD GLU A 62 3.714 -4.190 16.037 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.363 -5.331 15.669 1.00 0.00 O ATOM 874 OE2 GLU A 62 3.003 -3.165 15.943 1.00 0.00 O ATOM 0 H GLU A 62 4.573 -5.633 14.352 1.00 0.00 H new ATOM 0 HA GLU A 62 5.727 -3.177 14.096 1.00 0.00 H new ATOM 0 HB2 GLU A 62 6.075 -5.766 15.642 1.00 0.00 H new ATOM 0 HB3 GLU A 62 7.189 -4.448 15.944 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.241 -4.448 17.522 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.374 -2.958 16.609 1.00 0.00 H new ATOM 881 N GLU A 63 7.873 -5.322 12.929 1.00 0.00 N ATOM 882 CA GLU A 63 9.002 -5.397 12.007 1.00 0.00 C ATOM 883 C GLU A 63 8.805 -4.448 10.812 1.00 0.00 C ATOM 884 O GLU A 63 9.712 -3.720 10.401 1.00 0.00 O ATOM 885 CB GLU A 63 9.175 -6.844 11.523 1.00 0.00 C ATOM 886 CG GLU A 63 9.306 -7.873 12.662 1.00 0.00 C ATOM 887 CD GLU A 63 7.982 -8.547 13.022 1.00 0.00 C ATOM 888 OE1 GLU A 63 7.068 -7.812 13.456 1.00 0.00 O ATOM 889 OE2 GLU A 63 7.904 -9.780 12.844 1.00 0.00 O ATOM 0 H GLU A 63 7.537 -6.235 13.236 1.00 0.00 H new ATOM 0 HA GLU A 63 9.904 -5.084 12.533 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.322 -7.113 10.900 1.00 0.00 H new ATOM 0 HB3 GLU A 63 10.061 -6.902 10.891 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.027 -8.637 12.371 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.706 -7.377 13.546 1.00 0.00 H new ATOM 896 N TRP A 64 7.589 -4.465 10.266 1.00 0.00 N ATOM 897 CA TRP A 64 7.160 -3.727 9.094 1.00 0.00 C ATOM 898 C TRP A 64 6.352 -2.467 9.442 1.00 0.00 C ATOM 899 O TRP A 64 6.008 -1.715 8.531 1.00 0.00 O ATOM 900 CB TRP A 64 6.398 -4.696 8.178 1.00 0.00 C ATOM 901 CG TRP A 64 7.212 -5.761 7.494 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.556 -5.750 7.310 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.736 -6.969 6.820 1.00 0.00 C ATOM 904 NE1 TRP A 64 8.934 -6.851 6.577 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.860 -7.644 6.260 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.468 -7.547 6.583 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.741 -8.815 5.503 1.00 0.00 C ATOM 908 CZ3 TRP A 64 5.331 -8.698 5.782 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.463 -9.310 5.213 1.00 0.00 C ATOM 0 H TRP A 64 6.837 -5.031 10.659 1.00 0.00 H new ATOM 0 HA TRP A 64 8.033 -3.342 8.567 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.625 -5.186 8.769 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.890 -4.111 7.411 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.228 -4.991 7.683 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.895 -7.053 6.303 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.590 -7.099 7.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.622 -9.330 5.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 4.350 -9.113 5.604 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.347 -10.158 4.555 1.00 0.00 H new ATOM 920 N LYS A 65 6.108 -2.144 10.721 1.00 0.00 N ATOM 921 CA LYS A 65 5.548 -0.865 11.119 1.00 0.00 C ATOM 922 C LYS A 65 6.478 0.272 10.648 1.00 0.00 C ATOM 923 O LYS A 65 6.053 1.414 10.468 1.00 0.00 O ATOM 924 CB LYS A 65 5.346 -0.881 12.636 1.00 0.00 C ATOM 925 CG LYS A 65 4.090 -1.619 13.142 1.00 0.00 C ATOM 926 CD LYS A 65 2.764 -0.974 12.731 1.00 0.00 C ATOM 927 CE LYS A 65 1.620 -1.247 13.728 1.00 0.00 C ATOM 928 NZ LYS A 65 1.353 -2.685 13.941 1.00 0.00 N ATOM 0 H LYS A 65 6.298 -2.771 11.503 1.00 0.00 H new ATOM 0 HA LYS A 65 4.578 -0.690 10.653 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.222 -1.339 13.095 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.304 0.150 12.988 1.00 0.00 H new ATOM 0 HG2 LYS A 65 4.112 -2.643 12.770 1.00 0.00 H new ATOM 0 HG3 LYS A 65 4.130 -1.674 14.230 1.00 0.00 H new ATOM 0 HD2 LYS A 65 2.905 0.103 12.636 1.00 0.00 H new ATOM 0 HD3 LYS A 65 2.476 -1.346 11.747 1.00 0.00 H new ATOM 0 HE2 LYS A 65 1.865 -0.786 14.685 1.00 0.00 H new ATOM 0 HE3 LYS A 65 0.711 -0.767 13.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.327 -2.853 13.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.801 -3.237 13.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.743 -2.978 14.859 1.00 0.00 H new ATOM 942 N SER A 66 7.748 -0.047 10.397 1.00 0.00 N ATOM 943 CA SER A 66 8.700 0.818 9.726 1.00 0.00 C ATOM 944 C SER A 66 8.093 1.348 8.417 1.00 0.00 C ATOM 945 O SER A 66 8.096 2.553 8.159 1.00 0.00 O ATOM 946 CB SER A 66 9.953 -0.031 9.473 1.00 0.00 C ATOM 947 OG SER A 66 9.554 -1.312 9.001 1.00 0.00 O ATOM 0 H SER A 66 8.149 -0.945 10.667 1.00 0.00 H new ATOM 0 HA SER A 66 8.954 1.691 10.327 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.597 0.456 8.741 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.532 -0.131 10.391 1.00 0.00 H new ATOM 0 HG SER A 66 9.721 -1.983 9.696 1.00 0.00 H new ATOM 953 N TYR A 67 7.528 0.452 7.598 1.00 0.00 N ATOM 954 CA TYR A 67 6.848 0.861 6.380 1.00 0.00 C ATOM 955 C TYR A 67 5.659 1.751 6.692 1.00 0.00 C ATOM 956 O TYR A 67 5.381 2.644 5.902 1.00 0.00 O ATOM 957 CB TYR A 67 6.343 -0.314 5.543 1.00 0.00 C ATOM 958 CG TYR A 67 7.409 -1.069 4.778 1.00 0.00 C ATOM 959 CD1 TYR A 67 7.807 -0.610 3.509 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.976 -2.244 5.305 1.00 0.00 C ATOM 961 CE1 TYR A 67 8.777 -1.314 2.779 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.943 -2.954 4.568 1.00 0.00 C ATOM 963 CZ TYR A 67 9.355 -2.477 3.309 1.00 0.00 C ATOM 964 OH TYR A 67 10.319 -3.117 2.592 1.00 0.00 O ATOM 0 H TYR A 67 7.532 -0.555 7.763 1.00 0.00 H new ATOM 0 HA TYR A 67 7.599 1.400 5.803 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.828 -1.013 6.202 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.604 0.058 4.833 1.00 0.00 H new ATOM 0 HD1 TYR A 67 7.366 0.285 3.096 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.669 -2.602 6.277 1.00 0.00 H new ATOM 0 HE1 TYR A 67 9.080 -0.959 1.805 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.368 -3.863 4.968 1.00 0.00 H new ATOM 0 HH TYR A 67 10.791 -3.751 3.171 1.00 0.00 H new ATOM 974 N ILE A 68 4.926 1.522 7.784 1.00 0.00 N ATOM 975 CA ILE A 68 3.790 2.354 8.117 1.00 0.00 C ATOM 976 C ILE A 68 4.305 3.761 8.326 1.00 0.00 C ATOM 977 O ILE A 68 3.814 4.688 7.694 1.00 0.00 O ATOM 978 CB ILE A 68 3.064 1.770 9.336 1.00 0.00 C ATOM 979 CG1 ILE A 68 2.066 0.719 8.869 1.00 0.00 C ATOM 980 CG2 ILE A 68 2.332 2.833 10.151 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.679 -0.392 8.029 1.00 0.00 C ATOM 0 H ILE A 68 5.106 0.767 8.445 1.00 0.00 H new ATOM 0 HA ILE A 68 3.049 2.383 7.319 1.00 0.00 H new ATOM 0 HB ILE A 68 3.820 1.328 9.984 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.586 0.277 9.742 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.284 1.209 8.289 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.837 2.363 11.001 1.00 0.00 H new ATOM 0 HG22 ILE A 68 3.048 3.572 10.511 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.588 3.324 9.524 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.902 -1.098 7.737 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.134 0.036 7.136 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.441 -0.911 8.611 1.00 0.00 H new ATOM 993 N GLN A 69 5.341 3.917 9.151 1.00 0.00 N ATOM 994 CA GLN A 69 5.936 5.223 9.353 1.00 0.00 C ATOM 995 C GLN A 69 6.339 5.847 8.010 1.00 0.00 C ATOM 996 O GLN A 69 6.109 7.035 7.793 1.00 0.00 O ATOM 997 CB GLN A 69 7.108 5.117 10.333 1.00 0.00 C ATOM 998 CG GLN A 69 7.638 6.492 10.761 1.00 0.00 C ATOM 999 CD GLN A 69 6.583 7.352 11.448 1.00 0.00 C ATOM 1000 OE1 GLN A 69 6.370 7.245 12.651 1.00 0.00 O ATOM 1001 NE2 GLN A 69 5.920 8.220 10.691 1.00 0.00 N ATOM 0 H GLN A 69 5.776 3.161 9.681 1.00 0.00 H new ATOM 0 HA GLN A 69 5.201 5.894 9.799 1.00 0.00 H new ATOM 0 HB2 GLN A 69 6.791 4.562 11.216 1.00 0.00 H new ATOM 0 HB3 GLN A 69 7.914 4.547 9.871 1.00 0.00 H new ATOM 0 HG2 GLN A 69 8.483 6.355 11.436 1.00 0.00 H new ATOM 0 HG3 GLN A 69 8.013 7.019 9.884 1.00 0.00 H new ATOM 0 HE21 GLN A 69 6.121 8.284 9.693 1.00 0.00 H new ATOM 0 HE22 GLN A 69 5.210 8.822 11.108 1.00 0.00 H new ATOM 1010 N LYS A 70 6.913 5.055 7.099 1.00 0.00 N ATOM 1011 CA LYS A 70 7.355 5.553 5.802 1.00 0.00 C ATOM 1012 C LYS A 70 6.195 5.995 4.909 1.00 0.00 C ATOM 1013 O LYS A 70 6.288 7.040 4.258 1.00 0.00 O ATOM 1014 CB LYS A 70 8.218 4.494 5.102 1.00 0.00 C ATOM 1015 CG LYS A 70 8.955 5.035 3.869 1.00 0.00 C ATOM 1016 CD LYS A 70 10.007 6.114 4.192 1.00 0.00 C ATOM 1017 CE LYS A 70 9.940 7.282 3.196 1.00 0.00 C ATOM 1018 NZ LYS A 70 8.716 8.103 3.344 1.00 0.00 N ATOM 0 H LYS A 70 7.081 4.059 7.242 1.00 0.00 H new ATOM 0 HA LYS A 70 7.955 6.445 5.983 1.00 0.00 H new ATOM 0 HB2 LYS A 70 8.948 4.102 5.811 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.585 3.659 4.802 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.445 4.206 3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.224 5.450 3.175 1.00 0.00 H new ATOM 0 HD2 LYS A 70 9.848 6.488 5.204 1.00 0.00 H new ATOM 0 HD3 LYS A 70 11.003 5.671 4.169 1.00 0.00 H new ATOM 0 HE2 LYS A 70 10.815 7.918 3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 70 9.986 6.889 2.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 8.221 8.156 2.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 8.091 7.669 4.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 8.976 9.062 3.652 1.00 0.00 H new ATOM 1032 N ASN A 71 5.149 5.171 4.842 1.00 0.00 N ATOM 1033 CA ASN A 71 3.893 5.454 4.145 1.00 0.00 C ATOM 1034 C ASN A 71 3.222 6.695 4.730 1.00 0.00 C ATOM 1035 O ASN A 71 2.716 7.538 3.992 1.00 0.00 O ATOM 1036 CB ASN A 71 2.939 4.256 4.232 1.00 0.00 C ATOM 1037 CG ASN A 71 3.203 3.198 3.167 1.00 0.00 C ATOM 1038 OD1 ASN A 71 2.508 3.105 2.159 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.226 2.378 3.378 1.00 0.00 N ATOM 0 H ASN A 71 5.153 4.254 5.288 1.00 0.00 H new ATOM 0 HA ASN A 71 4.126 5.639 3.096 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.028 3.800 5.218 1.00 0.00 H new ATOM 0 HB3 ASN A 71 1.912 4.610 4.136 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.448 1.653 2.696 1.00 0.00 H new ATOM 0 HD22 ASN A 71 4.790 2.473 4.222 1.00 0.00 H new ATOM 1046 N ARG A 72 3.231 6.806 6.062 1.00 0.00 N ATOM 1047 CA ARG A 72 2.661 7.913 6.810 1.00 0.00 C ATOM 1048 C ARG A 72 3.324 9.183 6.287 1.00 0.00 C ATOM 1049 O ARG A 72 2.657 10.112 5.829 1.00 0.00 O ATOM 1050 CB ARG A 72 2.973 7.707 8.296 1.00 0.00 C ATOM 1051 CG ARG A 72 2.185 8.609 9.245 1.00 0.00 C ATOM 1052 CD ARG A 72 1.336 7.728 10.167 1.00 0.00 C ATOM 1053 NE ARG A 72 0.165 7.177 9.457 1.00 0.00 N ATOM 1054 CZ ARG A 72 -0.978 7.859 9.283 1.00 0.00 C ATOM 1055 NH1 ARG A 72 -1.026 9.155 9.586 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -2.079 7.293 8.798 1.00 0.00 N ATOM 0 H ARG A 72 3.652 6.098 6.663 1.00 0.00 H new ATOM 0 HA ARG A 72 1.579 7.980 6.693 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.773 6.667 8.555 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.038 7.876 8.457 1.00 0.00 H new ATOM 0 HG2 ARG A 72 2.865 9.226 9.832 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.548 9.288 8.679 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.945 6.912 10.555 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.002 8.312 11.025 1.00 0.00 H new ATOM 0 HE ARG A 72 0.227 6.231 9.080 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -0.197 9.625 9.949 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -1.892 9.678 9.455 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.075 6.305 8.543 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.928 7.846 8.681 1.00 0.00 H new ATOM 1070 N ASP A 73 4.658 9.148 6.362 1.00 0.00 N ATOM 1071 CA ASP A 73 5.609 10.219 6.129 1.00 0.00 C ATOM 1072 C ASP A 73 5.646 10.711 4.690 1.00 0.00 C ATOM 1073 O ASP A 73 5.597 11.919 4.478 1.00 0.00 O ATOM 1074 CB ASP A 73 6.965 9.637 6.547 1.00 0.00 C ATOM 1075 CG ASP A 73 8.161 10.449 6.091 1.00 0.00 C ATOM 1076 OD1 ASP A 73 8.562 11.371 6.828 1.00 0.00 O ATOM 1077 OD2 ASP A 73 8.680 10.112 5.005 1.00 0.00 O ATOM 0 H ASP A 73 5.136 8.282 6.612 1.00 0.00 H new ATOM 0 HA ASP A 73 5.327 11.104 6.700 1.00 0.00 H new ATOM 0 HB2 ASP A 73 6.991 9.552 7.633 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.053 8.627 6.146 1.00 0.00 H new ATOM 1082 N PHE A 74 5.744 9.781 3.735 1.00 0.00 N ATOM 1083 CA PHE A 74 6.011 10.026 2.318 1.00 0.00 C ATOM 1084 C PHE A 74 5.465 11.345 1.779 1.00 0.00 C ATOM 1085 O PHE A 74 6.165 12.063 1.069 1.00 0.00 O ATOM 1086 CB PHE A 74 5.516 8.855 1.470 1.00 0.00 C ATOM 1087 CG PHE A 74 6.595 8.129 0.698 1.00 0.00 C ATOM 1088 CD1 PHE A 74 7.167 8.738 -0.434 1.00 0.00 C ATOM 1089 CD2 PHE A 74 6.984 6.828 1.061 1.00 0.00 C ATOM 1090 CE1 PHE A 74 8.142 8.058 -1.183 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.028 6.191 0.370 1.00 0.00 C ATOM 1092 CZ PHE A 74 8.598 6.798 -0.760 1.00 0.00 C ATOM 0 H PHE A 74 5.633 8.788 3.942 1.00 0.00 H new ATOM 0 HA PHE A 74 7.095 10.113 2.242 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.012 8.141 2.121 1.00 0.00 H new ATOM 0 HB3 PHE A 74 4.771 9.225 0.765 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.856 9.730 -0.728 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.481 6.319 1.870 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.540 8.503 -2.083 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.393 5.233 0.709 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.386 6.297 -1.303 1.00 0.00 H new ATOM 1102 N PHE A 75 4.193 11.608 2.069 1.00 0.00 N ATOM 1103 CA PHE A 75 3.442 12.706 1.484 1.00 0.00 C ATOM 1104 C PHE A 75 2.997 13.721 2.538 1.00 0.00 C ATOM 1105 O PHE A 75 2.263 14.648 2.203 1.00 0.00 O ATOM 1106 CB PHE A 75 2.227 12.128 0.755 1.00 0.00 C ATOM 1107 CG PHE A 75 2.456 10.783 0.087 1.00 0.00 C ATOM 1108 CD1 PHE A 75 3.142 10.717 -1.139 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.092 9.594 0.751 1.00 0.00 C ATOM 1110 CE1 PHE A 75 3.448 9.468 -1.706 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.369 8.346 0.169 1.00 0.00 C ATOM 1112 CZ PHE A 75 3.064 8.286 -1.050 1.00 0.00 C ATOM 0 H PHE A 75 3.650 11.052 2.729 1.00 0.00 H new ATOM 0 HA PHE A 75 4.087 13.239 0.785 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.409 12.027 1.468 1.00 0.00 H new ATOM 0 HB3 PHE A 75 1.904 12.842 -0.002 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.434 11.626 -1.645 1.00 0.00 H new ATOM 0 HD2 PHE A 75 1.598 9.643 1.710 1.00 0.00 H new ATOM 0 HE1 PHE A 75 3.978 9.417 -2.646 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.049 7.437 0.657 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.304 7.327 -1.485 1.00 0.00 H new ATOM 1122 N LYS A 76 3.355 13.526 3.814 1.00 0.00 N ATOM 1123 CA LYS A 76 2.792 14.316 4.905 1.00 0.00 C ATOM 1124 C LYS A 76 3.619 15.579 5.144 1.00 0.00 C ATOM 1125 O LYS A 76 3.061 16.642 5.409 1.00 0.00 O ATOM 1126 CB LYS A 76 2.685 13.424 6.155 1.00 0.00 C ATOM 1127 CG LYS A 76 1.268 13.129 6.694 1.00 0.00 C ATOM 1128 CD LYS A 76 0.071 13.092 5.722 1.00 0.00 C ATOM 1129 CE LYS A 76 0.161 12.162 4.506 1.00 0.00 C ATOM 1130 NZ LYS A 76 0.176 10.736 4.871 1.00 0.00 N ATOM 0 H LYS A 76 4.034 12.825 4.111 1.00 0.00 H new ATOM 0 HA LYS A 76 1.790 14.660 4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.166 12.472 5.932 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.259 13.892 6.954 1.00 0.00 H new ATOM 0 HG2 LYS A 76 1.307 12.164 7.199 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.047 13.878 7.454 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -0.814 12.811 6.293 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.094 14.105 5.356 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.685 12.353 3.846 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.064 12.396 3.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -0.363 10.192 4.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 1.158 10.394 4.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -0.257 10.613 5.809 1.00 0.00 H new ATOM 1144 N LYS A 77 4.943 15.458 5.069 1.00 0.00 N ATOM 1145 CA LYS A 77 5.932 16.491 5.253 1.00 0.00 C ATOM 1146 C LYS A 77 7.236 15.871 4.757 1.00 0.00 C ATOM 1147 O LYS A 77 7.179 14.661 4.433 1.00 0.00 O ATOM 1148 CB LYS A 77 6.003 16.851 6.740 1.00 0.00 C ATOM 1149 CG LYS A 77 6.433 15.692 7.658 1.00 0.00 C ATOM 1150 CD LYS A 77 7.951 15.667 7.919 1.00 0.00 C ATOM 1151 CE LYS A 77 8.554 14.267 7.745 1.00 0.00 C ATOM 1152 NZ LYS A 77 8.684 13.872 6.328 1.00 0.00 N ATOM 1153 OXT LYS A 77 8.300 16.515 4.853 1.00 0.00 O ATOM 0 H LYS A 77 5.375 14.558 4.861 1.00 0.00 H new ATOM 0 HA LYS A 77 5.709 17.412 4.715 1.00 0.00 H new ATOM 0 HB2 LYS A 77 6.702 17.677 6.868 1.00 0.00 H new ATOM 0 HB3 LYS A 77 5.025 17.209 7.061 1.00 0.00 H new ATOM 0 HG2 LYS A 77 5.907 15.774 8.609 1.00 0.00 H new ATOM 0 HG3 LYS A 77 6.131 14.747 7.207 1.00 0.00 H new ATOM 0 HD2 LYS A 77 8.445 16.359 7.237 1.00 0.00 H new ATOM 0 HD3 LYS A 77 8.148 16.021 8.931 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.536 14.238 8.217 1.00 0.00 H new ATOM 0 HE3 LYS A 77 7.929 13.540 8.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.049 12.900 6.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 7.753 13.920 5.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 9.342 14.517 5.847 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.374 -3.753 -4.545 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.603 -4.819 -6.753 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.194 -3.105 -5.740 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.438 -5.403 -4.588 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.478 -5.935 -5.121 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.193 -2.785 -6.538 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.395 -3.429 -3.677 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.521 -5.242 -6.394 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.095 3.451 -2.549 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.360 3.051 -0.003 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.063 2.153 -1.642 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.780 1.113 -1.440 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.471 2.835 -1.081 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -8.691 4.258 -1.117 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -7.898 1.552 -3.226 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -8.137 1.044 0.180 1.00 0.00 S