USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 460 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 NoAdj-H: A 34 HIS HD1 : A 34 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 35 GLN : amide:sc= -1.62 K(o=-1.5,f=-8.2!) USER MOD Set 1.2: A 44 SER OG : rot 180:sc= 0.0878 USER MOD Set 2.1: A 10 THR OG1 : rot 70:sc= -0.364 USER MOD Set 2.2: A 31 GLN : amide:sc= 0 X(o=-0.36,f=-0.36) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -56:sc= 0.108 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0725 USER MOD Single : A 6 SER OG : rot 48:sc= 0.732 USER MOD Single : A 13 GLN : amide:sc= -0.0353 K(o=-0.035,f=-1.3!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 25:sc= 0.209 USER MOD Single : A 21 ASN : amide:sc= -5.49! C(o=-5.5!,f=-10!) USER MOD Single : A 23 MET CE :methyl -144:sc= -0.335 (180deg=-2.5) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HE2:sc= 0.27 K(o=0.27,f=-8!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.0019 X(o=-0.0019,f=-0.0019) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -0.291 K(o=-0.29,f=-1.2) USER MOD Single : A 62 THR OG1 : rot -54:sc= 0.729 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 40:sc= 0.63 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.628 -1.821 3.774 1.00 0.00 N ATOM 2 CA GLY A 1 -25.782 -2.304 2.698 1.00 0.00 C ATOM 3 C GLY A 1 -24.396 -2.686 3.177 1.00 0.00 C ATOM 4 O GLY A 1 -23.394 -2.211 2.641 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.564 -1.573 3.395 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.732 -2.564 4.494 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.195 -0.979 4.205 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.253 -3.169 2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.699 -1.533 1.932 1.00 0.00 H new ATOM 8 N SER A 2 -24.337 -3.545 4.189 1.00 0.00 N ATOM 9 CA SER A 2 -23.062 -3.986 4.744 1.00 0.00 C ATOM 10 C SER A 2 -22.180 -4.597 3.659 1.00 0.00 C ATOM 11 O SER A 2 -22.620 -4.803 2.528 1.00 0.00 O ATOM 12 CB SER A 2 -23.294 -5.004 5.862 1.00 0.00 C ATOM 13 OG SER A 2 -24.026 -4.431 6.931 1.00 0.00 O ATOM 0 H SER A 2 -25.157 -3.950 4.642 1.00 0.00 H new ATOM 0 HA SER A 2 -22.551 -3.115 5.155 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.834 -5.865 5.468 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.335 -5.370 6.229 1.00 0.00 H new ATOM 0 HG SER A 2 -24.162 -5.103 7.631 1.00 0.00 H new ATOM 19 N SER A 3 -20.931 -4.883 4.013 1.00 0.00 N ATOM 20 CA SER A 3 -19.984 -5.466 3.069 1.00 0.00 C ATOM 21 C SER A 3 -19.840 -4.587 1.831 1.00 0.00 C ATOM 22 O SER A 3 -19.767 -5.085 0.708 1.00 0.00 O ATOM 23 CB SER A 3 -20.436 -6.870 2.663 1.00 0.00 C ATOM 24 OG SER A 3 -19.374 -7.594 2.066 1.00 0.00 O ATOM 0 H SER A 3 -20.551 -4.721 4.946 1.00 0.00 H new ATOM 0 HA SER A 3 -19.013 -5.533 3.560 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.799 -7.407 3.540 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.270 -6.799 1.965 1.00 0.00 H new ATOM 0 HG SER A 3 -19.028 -7.093 1.298 1.00 0.00 H new ATOM 30 N GLY A 4 -19.800 -3.276 2.044 1.00 0.00 N ATOM 31 CA GLY A 4 -19.666 -2.347 0.937 1.00 0.00 C ATOM 32 C GLY A 4 -18.293 -1.708 0.880 1.00 0.00 C ATOM 33 O GLY A 4 -17.955 -0.870 1.716 1.00 0.00 O ATOM 0 H GLY A 4 -19.858 -2.840 2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.858 -2.872 0.001 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.423 -1.568 1.027 1.00 0.00 H new ATOM 37 N SER A 5 -17.497 -2.105 -0.108 1.00 0.00 N ATOM 38 CA SER A 5 -16.150 -1.569 -0.268 1.00 0.00 C ATOM 39 C SER A 5 -15.712 -1.628 -1.728 1.00 0.00 C ATOM 40 O SER A 5 -15.454 -2.704 -2.267 1.00 0.00 O ATOM 41 CB SER A 5 -15.163 -2.346 0.605 1.00 0.00 C ATOM 42 OG SER A 5 -15.538 -2.293 1.970 1.00 0.00 O ATOM 0 H SER A 5 -17.762 -2.796 -0.810 1.00 0.00 H new ATOM 0 HA SER A 5 -16.160 -0.526 0.048 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.121 -3.384 0.276 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.162 -1.933 0.483 1.00 0.00 H new ATOM 0 HG SER A 5 -14.892 -2.798 2.507 1.00 0.00 H new ATOM 48 N SER A 6 -15.629 -0.463 -2.362 1.00 0.00 N ATOM 49 CA SER A 6 -15.226 -0.380 -3.761 1.00 0.00 C ATOM 50 C SER A 6 -13.730 -0.104 -3.879 1.00 0.00 C ATOM 51 O SER A 6 -13.311 1.039 -4.058 1.00 0.00 O ATOM 52 CB SER A 6 -16.017 0.715 -4.478 1.00 0.00 C ATOM 53 OG SER A 6 -15.817 1.975 -3.861 1.00 0.00 O ATOM 0 H SER A 6 -15.836 0.437 -1.929 1.00 0.00 H new ATOM 0 HA SER A 6 -15.439 -1.339 -4.233 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.710 0.765 -5.523 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.078 0.467 -4.469 1.00 0.00 H new ATOM 0 HG SER A 6 -14.859 2.119 -3.714 1.00 0.00 H new ATOM 59 N GLY A 7 -12.929 -1.161 -3.778 1.00 0.00 N ATOM 60 CA GLY A 7 -11.489 -1.012 -3.875 1.00 0.00 C ATOM 61 C GLY A 7 -10.887 -1.896 -4.950 1.00 0.00 C ATOM 62 O GLY A 7 -10.050 -2.752 -4.663 1.00 0.00 O ATOM 0 H GLY A 7 -13.252 -2.117 -3.631 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.248 0.029 -4.088 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.036 -1.254 -2.914 1.00 0.00 H new ATOM 66 N VAL A 8 -11.314 -1.690 -6.192 1.00 0.00 N ATOM 67 CA VAL A 8 -10.812 -2.474 -7.313 1.00 0.00 C ATOM 68 C VAL A 8 -9.584 -1.820 -7.936 1.00 0.00 C ATOM 69 O VAL A 8 -9.280 -0.658 -7.663 1.00 0.00 O ATOM 70 CB VAL A 8 -11.890 -2.655 -8.399 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.598 -3.889 -9.240 1.00 0.00 C ATOM 72 CG2 VAL A 8 -13.271 -2.744 -7.768 1.00 0.00 C ATOM 0 H VAL A 8 -12.007 -0.986 -6.447 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.537 -3.452 -6.917 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.871 -1.785 -9.055 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.370 -4.001 -10.002 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.626 -3.780 -9.721 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.589 -4.771 -8.600 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -14.020 -2.872 -8.549 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.306 -3.596 -7.089 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.477 -1.829 -7.213 1.00 0.00 H new ATOM 82 N CYS A 9 -8.880 -2.573 -8.775 1.00 0.00 N ATOM 83 CA CYS A 9 -7.684 -2.067 -9.437 1.00 0.00 C ATOM 84 C CYS A 9 -7.978 -0.759 -10.166 1.00 0.00 C ATOM 85 O CYS A 9 -9.136 -0.373 -10.332 1.00 0.00 O ATOM 86 CB CYS A 9 -7.146 -3.104 -10.425 1.00 0.00 C ATOM 87 SG CYS A 9 -5.418 -2.824 -10.930 1.00 0.00 S ATOM 0 H CYS A 9 -9.118 -3.536 -9.012 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.930 -1.876 -8.674 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.226 -4.094 -9.976 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.777 -3.105 -11.314 1.00 0.00 H new ATOM 92 N THR A 10 -6.921 -0.079 -10.600 1.00 0.00 N ATOM 93 CA THR A 10 -7.064 1.185 -11.310 1.00 0.00 C ATOM 94 C THR A 10 -6.556 1.072 -12.743 1.00 0.00 C ATOM 95 O THR A 10 -6.730 1.989 -13.547 1.00 0.00 O ATOM 96 CB THR A 10 -6.305 2.319 -10.596 1.00 0.00 C ATOM 97 OG1 THR A 10 -6.697 2.381 -9.220 1.00 0.00 O ATOM 98 CG2 THR A 10 -6.576 3.658 -11.266 1.00 0.00 C ATOM 0 H THR A 10 -5.956 -0.383 -10.472 1.00 0.00 H new ATOM 0 HA THR A 10 -8.128 1.422 -11.323 1.00 0.00 H new ATOM 0 HB THR A 10 -5.238 2.108 -10.660 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.350 1.597 -8.745 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.029 4.443 -10.744 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.249 3.618 -12.305 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.644 3.874 -11.229 1.00 0.00 H new ATOM 106 N ILE A 11 -5.929 -0.056 -13.056 1.00 0.00 N ATOM 107 CA ILE A 11 -5.397 -0.289 -14.393 1.00 0.00 C ATOM 108 C ILE A 11 -6.328 -1.182 -15.207 1.00 0.00 C ATOM 109 O ILE A 11 -6.758 -0.815 -16.301 1.00 0.00 O ATOM 110 CB ILE A 11 -4.001 -0.936 -14.339 1.00 0.00 C ATOM 111 CG1 ILE A 11 -3.034 -0.050 -13.551 1.00 0.00 C ATOM 112 CG2 ILE A 11 -3.476 -1.182 -15.746 1.00 0.00 C ATOM 113 CD1 ILE A 11 -3.108 -0.256 -12.054 1.00 0.00 C ATOM 0 H ILE A 11 -5.777 -0.824 -12.402 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.318 0.685 -14.875 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.082 -1.896 -13.829 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.016 -0.249 -13.887 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.246 0.995 -13.777 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.488 -1.640 -15.691 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.156 -1.849 -16.277 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.407 -0.234 -16.280 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.395 0.405 -11.560 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.115 -0.029 -11.705 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.867 -1.292 -11.817 1.00 0.00 H new ATOM 125 N CYS A 12 -6.636 -2.355 -14.665 1.00 0.00 N ATOM 126 CA CYS A 12 -7.517 -3.301 -15.339 1.00 0.00 C ATOM 127 C CYS A 12 -8.900 -3.311 -14.695 1.00 0.00 C ATOM 128 O CYS A 12 -9.853 -3.853 -15.255 1.00 0.00 O ATOM 129 CB CYS A 12 -6.915 -4.707 -15.301 1.00 0.00 C ATOM 130 SG CYS A 12 -6.724 -5.389 -13.623 1.00 0.00 S ATOM 0 H CYS A 12 -6.288 -2.673 -13.760 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.621 -2.985 -16.377 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.547 -5.377 -15.884 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.939 -4.686 -15.786 1.00 0.00 H new ATOM 135 N GLN A 13 -9.001 -2.707 -13.515 1.00 0.00 N ATOM 136 CA GLN A 13 -10.267 -2.647 -12.794 1.00 0.00 C ATOM 137 C GLN A 13 -10.766 -4.047 -12.451 1.00 0.00 C ATOM 138 O GLN A 13 -11.924 -4.381 -12.699 1.00 0.00 O ATOM 139 CB GLN A 13 -11.317 -1.909 -13.626 1.00 0.00 C ATOM 140 CG GLN A 13 -11.083 -0.409 -13.710 1.00 0.00 C ATOM 141 CD GLN A 13 -11.448 0.311 -12.426 1.00 0.00 C ATOM 142 OE1 GLN A 13 -12.152 -0.232 -11.575 1.00 0.00 O ATOM 143 NE2 GLN A 13 -10.969 1.541 -12.281 1.00 0.00 N ATOM 0 H GLN A 13 -8.222 -2.253 -13.038 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.101 -2.103 -11.864 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -11.327 -2.324 -14.634 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -12.302 -2.091 -13.197 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -10.035 -0.221 -13.942 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -11.670 0.001 -14.532 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.389 1.952 -13.013 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -11.181 2.075 -11.438 1.00 0.00 H new ATOM 152 N GLU A 14 -9.883 -4.861 -11.880 1.00 0.00 N ATOM 153 CA GLU A 14 -10.234 -6.225 -11.505 1.00 0.00 C ATOM 154 C GLU A 14 -9.988 -6.460 -10.017 1.00 0.00 C ATOM 155 O GLU A 14 -8.930 -6.118 -9.491 1.00 0.00 O ATOM 156 CB GLU A 14 -9.428 -7.229 -12.331 1.00 0.00 C ATOM 157 CG GLU A 14 -9.898 -7.349 -13.771 1.00 0.00 C ATOM 158 CD GLU A 14 -11.294 -7.931 -13.883 1.00 0.00 C ATOM 159 OE1 GLU A 14 -11.710 -8.657 -12.956 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.970 -7.659 -14.897 1.00 0.00 O ATOM 0 H GLU A 14 -8.920 -4.599 -11.667 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.295 -6.368 -11.708 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.379 -6.934 -12.324 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.487 -8.208 -11.856 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.880 -6.364 -14.238 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -9.201 -7.977 -14.326 1.00 0.00 H new ATOM 167 N GLU A 15 -10.974 -7.047 -9.346 1.00 0.00 N ATOM 168 CA GLU A 15 -10.865 -7.327 -7.919 1.00 0.00 C ATOM 169 C GLU A 15 -10.068 -8.605 -7.674 1.00 0.00 C ATOM 170 O GLU A 15 -9.393 -8.743 -6.654 1.00 0.00 O ATOM 171 CB GLU A 15 -12.256 -7.453 -7.294 1.00 0.00 C ATOM 172 CG GLU A 15 -12.824 -6.133 -6.800 1.00 0.00 C ATOM 173 CD GLU A 15 -12.439 -5.833 -5.364 1.00 0.00 C ATOM 174 OE1 GLU A 15 -11.351 -5.259 -5.150 1.00 0.00 O ATOM 175 OE2 GLU A 15 -13.226 -6.172 -4.456 1.00 0.00 O ATOM 0 H GLU A 15 -11.856 -7.338 -9.767 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.338 -6.496 -7.451 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.938 -7.880 -8.029 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.208 -8.153 -6.460 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.471 -5.327 -7.443 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.911 -6.155 -6.884 1.00 0.00 H new ATOM 182 N TYR A 16 -10.152 -9.537 -8.617 1.00 0.00 N ATOM 183 CA TYR A 16 -9.441 -10.805 -8.504 1.00 0.00 C ATOM 184 C TYR A 16 -7.953 -10.575 -8.255 1.00 0.00 C ATOM 185 O TYR A 16 -7.304 -9.812 -8.970 1.00 0.00 O ATOM 186 CB TYR A 16 -9.635 -11.638 -9.772 1.00 0.00 C ATOM 187 CG TYR A 16 -8.581 -11.389 -10.827 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.266 -11.796 -10.633 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.898 -10.746 -12.017 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.299 -11.570 -11.594 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.938 -10.517 -12.984 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.640 -10.931 -12.767 1.00 0.00 C ATOM 193 OH TYR A 16 -5.681 -10.704 -13.727 1.00 0.00 O ATOM 0 H TYR A 16 -10.705 -9.438 -9.468 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.853 -11.349 -7.654 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.629 -12.695 -9.507 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.617 -11.421 -10.193 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.995 -12.297 -9.716 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.913 -10.419 -12.189 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.282 -11.892 -11.427 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.202 -10.017 -13.904 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.086 -10.245 -14.492 1.00 0.00 H new ATOM 203 N SER A 17 -7.420 -11.243 -7.237 1.00 0.00 N ATOM 204 CA SER A 17 -6.010 -11.110 -6.891 1.00 0.00 C ATOM 205 C SER A 17 -5.382 -12.477 -6.638 1.00 0.00 C ATOM 206 O SER A 17 -5.893 -13.270 -5.847 1.00 0.00 O ATOM 207 CB SER A 17 -5.848 -10.225 -5.653 1.00 0.00 C ATOM 208 OG SER A 17 -6.400 -10.847 -4.506 1.00 0.00 O ATOM 0 H SER A 17 -7.943 -11.881 -6.638 1.00 0.00 H new ATOM 0 HA SER A 17 -5.497 -10.643 -7.732 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.791 -10.019 -5.485 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.337 -9.266 -5.821 1.00 0.00 H new ATOM 0 HG SER A 17 -6.405 -11.819 -4.631 1.00 0.00 H new ATOM 214 N GLU A 18 -4.270 -12.746 -7.316 1.00 0.00 N ATOM 215 CA GLU A 18 -3.573 -14.017 -7.166 1.00 0.00 C ATOM 216 C GLU A 18 -2.096 -13.873 -7.523 1.00 0.00 C ATOM 217 O GLU A 18 -1.743 -13.691 -8.688 1.00 0.00 O ATOM 218 CB GLU A 18 -4.220 -15.087 -8.049 1.00 0.00 C ATOM 219 CG GLU A 18 -3.437 -16.388 -8.102 1.00 0.00 C ATOM 220 CD GLU A 18 -3.710 -17.182 -9.364 1.00 0.00 C ATOM 221 OE1 GLU A 18 -4.716 -17.921 -9.395 1.00 0.00 O ATOM 222 OE2 GLU A 18 -2.918 -17.064 -10.322 1.00 0.00 O ATOM 0 H GLU A 18 -3.833 -12.100 -7.974 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.649 -14.323 -6.122 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.225 -15.292 -7.679 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.326 -14.695 -9.061 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.371 -16.169 -8.038 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.690 -16.996 -7.233 1.00 0.00 H new ATOM 229 N ALA A 19 -1.238 -13.956 -6.512 1.00 0.00 N ATOM 230 CA ALA A 19 0.200 -13.836 -6.718 1.00 0.00 C ATOM 231 C ALA A 19 0.677 -14.779 -7.818 1.00 0.00 C ATOM 232 O ALA A 19 0.065 -15.811 -8.092 1.00 0.00 O ATOM 233 CB ALA A 19 0.944 -14.116 -5.421 1.00 0.00 C ATOM 0 H ALA A 19 -1.514 -14.106 -5.542 1.00 0.00 H new ATOM 0 HA ALA A 19 0.413 -12.815 -7.033 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.017 -14.023 -5.590 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.633 -13.400 -4.661 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.716 -15.127 -5.082 1.00 0.00 H new ATOM 239 N PRO A 20 1.795 -14.417 -8.465 1.00 0.00 N ATOM 240 CA PRO A 20 2.532 -13.190 -8.147 1.00 0.00 C ATOM 241 C PRO A 20 1.770 -11.934 -8.559 1.00 0.00 C ATOM 242 O PRO A 20 2.241 -10.817 -8.353 1.00 0.00 O ATOM 243 CB PRO A 20 3.819 -13.327 -8.964 1.00 0.00 C ATOM 244 CG PRO A 20 3.454 -14.223 -10.097 1.00 0.00 C ATOM 245 CD PRO A 20 2.426 -15.178 -9.556 1.00 0.00 C ATOM 0 HA PRO A 20 2.701 -13.082 -7.076 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.166 -12.358 -9.322 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.624 -13.753 -8.366 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.053 -13.651 -10.933 1.00 0.00 H new ATOM 0 HG3 PRO A 20 4.328 -14.759 -10.468 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.701 -15.463 -10.319 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.884 -16.098 -9.192 1.00 0.00 H new ATOM 253 N ASN A 21 0.591 -12.127 -9.140 1.00 0.00 N ATOM 254 CA ASN A 21 -0.235 -11.009 -9.581 1.00 0.00 C ATOM 255 C ASN A 21 -1.254 -10.631 -8.510 1.00 0.00 C ATOM 256 O ASN A 21 -2.461 -10.663 -8.749 1.00 0.00 O ATOM 257 CB ASN A 21 -0.955 -11.362 -10.884 1.00 0.00 C ATOM 258 CG ASN A 21 -1.358 -10.132 -11.674 1.00 0.00 C ATOM 259 OD1 ASN A 21 -0.946 -9.015 -11.358 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.167 -10.331 -12.708 1.00 0.00 N ATOM 0 H ASN A 21 0.186 -13.046 -9.316 1.00 0.00 H new ATOM 0 HA ASN A 21 0.418 -10.154 -9.755 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.306 -11.987 -11.497 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.843 -11.952 -10.657 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.472 -9.541 -13.277 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.484 -11.274 -12.934 1.00 0.00 H new ATOM 267 N GLU A 22 -0.759 -10.272 -7.330 1.00 0.00 N ATOM 268 CA GLU A 22 -1.627 -9.888 -6.223 1.00 0.00 C ATOM 269 C GLU A 22 -1.999 -8.410 -6.310 1.00 0.00 C ATOM 270 O GLU A 22 -1.521 -7.690 -7.187 1.00 0.00 O ATOM 271 CB GLU A 22 -0.942 -10.174 -4.885 1.00 0.00 C ATOM 272 CG GLU A 22 -1.247 -11.555 -4.328 1.00 0.00 C ATOM 273 CD GLU A 22 -0.570 -11.809 -2.996 1.00 0.00 C ATOM 274 OE1 GLU A 22 -0.434 -10.851 -2.206 1.00 0.00 O ATOM 275 OE2 GLU A 22 -0.176 -12.967 -2.742 1.00 0.00 O ATOM 0 H GLU A 22 0.238 -10.239 -7.116 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.540 -10.480 -6.290 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.136 -10.071 -5.009 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.252 -9.422 -4.159 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.325 -11.665 -4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.926 -12.311 -5.045 1.00 0.00 H new ATOM 282 N MET A 23 -2.855 -7.966 -5.396 1.00 0.00 N ATOM 283 CA MET A 23 -3.290 -6.575 -5.369 1.00 0.00 C ATOM 284 C MET A 23 -2.692 -5.841 -4.173 1.00 0.00 C ATOM 285 O MET A 23 -2.467 -6.434 -3.117 1.00 0.00 O ATOM 286 CB MET A 23 -4.817 -6.497 -5.319 1.00 0.00 C ATOM 287 CG MET A 23 -5.347 -5.089 -5.100 1.00 0.00 C ATOM 288 SD MET A 23 -7.139 -4.987 -5.272 1.00 0.00 S ATOM 289 CE MET A 23 -7.327 -5.270 -7.030 1.00 0.00 C ATOM 0 H MET A 23 -3.261 -8.549 -4.664 1.00 0.00 H new ATOM 0 HA MET A 23 -2.938 -6.093 -6.281 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.223 -6.888 -6.252 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.179 -7.141 -4.518 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.061 -4.748 -4.105 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.878 -4.413 -5.815 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.146 -4.660 -7.411 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.404 -4.999 -7.543 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.545 -6.323 -7.208 1.00 0.00 H new ATOM 299 N VAL A 24 -2.437 -4.548 -4.344 1.00 0.00 N ATOM 300 CA VAL A 24 -1.867 -3.733 -3.278 1.00 0.00 C ATOM 301 C VAL A 24 -2.516 -2.354 -3.233 1.00 0.00 C ATOM 302 O VAL A 24 -2.552 -1.641 -4.236 1.00 0.00 O ATOM 303 CB VAL A 24 -0.345 -3.567 -3.452 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.231 -2.718 -2.330 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.336 -4.926 -3.508 1.00 0.00 C ATOM 0 H VAL A 24 -2.616 -4.042 -5.211 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.064 -4.254 -2.341 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.158 -3.054 -4.395 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.307 -2.612 -2.470 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.236 -1.733 -2.343 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.035 -3.200 -1.372 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.410 -4.790 -3.631 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.143 -5.468 -2.582 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.056 -5.495 -4.351 1.00 0.00 H new ATOM 315 N ILE A 25 -3.026 -1.985 -2.063 1.00 0.00 N ATOM 316 CA ILE A 25 -3.673 -0.691 -1.886 1.00 0.00 C ATOM 317 C ILE A 25 -2.694 0.341 -1.336 1.00 0.00 C ATOM 318 O ILE A 25 -1.903 0.047 -0.440 1.00 0.00 O ATOM 319 CB ILE A 25 -4.883 -0.791 -0.939 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.871 -1.842 -1.449 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.564 0.563 -0.805 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.726 -1.360 -2.600 1.00 0.00 C ATOM 0 H ILE A 25 -3.004 -2.564 -1.223 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.018 -0.373 -2.870 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.531 -1.098 0.046 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.317 -2.727 -1.764 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.520 -2.147 -0.628 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.417 0.476 -0.132 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.857 1.288 -0.402 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.907 0.897 -1.785 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.402 -2.157 -2.910 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -7.307 -0.494 -2.284 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.086 -1.082 -3.437 1.00 0.00 H new ATOM 334 N CYS A 26 -2.755 1.554 -1.877 1.00 0.00 N ATOM 335 CA CYS A 26 -1.877 2.632 -1.440 1.00 0.00 C ATOM 336 C CYS A 26 -2.375 3.244 -0.134 1.00 0.00 C ATOM 337 O CYS A 26 -3.561 3.540 0.012 1.00 0.00 O ATOM 338 CB CYS A 26 -1.784 3.711 -2.520 1.00 0.00 C ATOM 339 SG CYS A 26 -0.753 5.140 -2.056 1.00 0.00 S ATOM 0 H CYS A 26 -3.404 1.814 -2.619 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.885 2.213 -1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.381 3.266 -3.430 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.789 4.062 -2.755 1.00 0.00 H new ATOM 344 N ASP A 27 -1.461 3.431 0.811 1.00 0.00 N ATOM 345 CA ASP A 27 -1.806 4.010 2.105 1.00 0.00 C ATOM 346 C ASP A 27 -2.252 5.461 1.950 1.00 0.00 C ATOM 347 O ASP A 27 -3.090 5.949 2.708 1.00 0.00 O ATOM 348 CB ASP A 27 -0.613 3.929 3.059 1.00 0.00 C ATOM 349 CG ASP A 27 -1.023 4.064 4.512 1.00 0.00 C ATOM 350 OD1 ASP A 27 -1.452 3.051 5.104 1.00 0.00 O ATOM 351 OD2 ASP A 27 -0.915 5.182 5.057 1.00 0.00 O ATOM 0 H ASP A 27 -0.475 3.190 0.706 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.634 3.437 2.522 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.101 2.977 2.916 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.100 4.715 2.811 1.00 0.00 H new ATOM 356 N LYS A 28 -1.685 6.146 0.963 1.00 0.00 N ATOM 357 CA LYS A 28 -2.022 7.541 0.707 1.00 0.00 C ATOM 358 C LYS A 28 -3.313 7.649 -0.099 1.00 0.00 C ATOM 359 O LYS A 28 -4.362 8.010 0.436 1.00 0.00 O ATOM 360 CB LYS A 28 -0.882 8.235 -0.042 1.00 0.00 C ATOM 361 CG LYS A 28 -1.108 9.722 -0.252 1.00 0.00 C ATOM 362 CD LYS A 28 0.207 10.472 -0.388 1.00 0.00 C ATOM 363 CE LYS A 28 0.064 11.927 0.031 1.00 0.00 C ATOM 364 NZ LYS A 28 1.378 12.535 0.379 1.00 0.00 N ATOM 0 H LYS A 28 -0.989 5.757 0.327 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.170 8.035 1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.046 8.092 0.512 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.751 7.755 -1.012 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.710 9.877 -1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.674 10.127 0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.968 9.989 0.225 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.551 10.422 -1.421 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.396 12.494 -0.778 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.606 11.994 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.238 13.527 0.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.806 12.009 1.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.009 12.494 -0.447 1.00 0.00 H new ATOM 378 N CYS A 29 -3.229 7.334 -1.387 1.00 0.00 N ATOM 379 CA CYS A 29 -4.390 7.395 -2.267 1.00 0.00 C ATOM 380 C CYS A 29 -5.512 6.499 -1.749 1.00 0.00 C ATOM 381 O CYS A 29 -6.567 6.982 -1.338 1.00 0.00 O ATOM 382 CB CYS A 29 -4.003 6.977 -3.686 1.00 0.00 C ATOM 383 SG CYS A 29 -2.523 7.820 -4.332 1.00 0.00 S ATOM 0 H CYS A 29 -2.368 7.034 -1.845 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.749 8.424 -2.284 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.831 5.901 -3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.842 7.176 -4.353 1.00 0.00 H new ATOM 388 N GLY A 30 -5.276 5.191 -1.772 1.00 0.00 N ATOM 389 CA GLY A 30 -6.275 4.249 -1.303 1.00 0.00 C ATOM 390 C GLY A 30 -6.693 3.264 -2.377 1.00 0.00 C ATOM 391 O GLY A 30 -7.377 2.281 -2.094 1.00 0.00 O ATOM 0 H GLY A 30 -4.411 4.767 -2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.880 3.702 -0.447 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.151 4.796 -0.956 1.00 0.00 H new ATOM 395 N GLN A 31 -6.282 3.529 -3.613 1.00 0.00 N ATOM 396 CA GLN A 31 -6.620 2.659 -4.733 1.00 0.00 C ATOM 397 C GLN A 31 -5.694 1.448 -4.782 1.00 0.00 C ATOM 398 O GLN A 31 -4.585 1.481 -4.250 1.00 0.00 O ATOM 399 CB GLN A 31 -6.537 3.433 -6.050 1.00 0.00 C ATOM 400 CG GLN A 31 -7.609 4.500 -6.197 1.00 0.00 C ATOM 401 CD GLN A 31 -7.937 4.803 -7.646 1.00 0.00 C ATOM 402 OE1 GLN A 31 -8.932 4.316 -8.183 1.00 0.00 O ATOM 403 NE2 GLN A 31 -7.100 5.610 -8.287 1.00 0.00 N ATOM 0 H GLN A 31 -5.715 4.339 -3.864 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.641 2.306 -4.590 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.556 3.903 -6.125 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.618 2.731 -6.880 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.514 4.173 -5.684 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.276 5.414 -5.705 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.287 5.991 -7.802 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.270 5.849 -9.264 1.00 0.00 H new ATOM 412 N GLY A 32 -6.157 0.380 -5.423 1.00 0.00 N ATOM 413 CA GLY A 32 -5.358 -0.827 -5.529 1.00 0.00 C ATOM 414 C GLY A 32 -4.601 -0.908 -6.840 1.00 0.00 C ATOM 415 O GLY A 32 -5.058 -0.394 -7.861 1.00 0.00 O ATOM 0 H GLY A 32 -7.072 0.329 -5.871 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.650 -0.864 -4.701 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.006 -1.698 -5.433 1.00 0.00 H new ATOM 419 N TYR A 33 -3.441 -1.554 -6.812 1.00 0.00 N ATOM 420 CA TYR A 33 -2.617 -1.697 -8.006 1.00 0.00 C ATOM 421 C TYR A 33 -1.954 -3.070 -8.049 1.00 0.00 C ATOM 422 O TYR A 33 -1.030 -3.351 -7.285 1.00 0.00 O ATOM 423 CB TYR A 33 -1.550 -0.602 -8.050 1.00 0.00 C ATOM 424 CG TYR A 33 -2.118 0.799 -8.006 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.374 1.428 -6.794 1.00 0.00 C ATOM 426 CD2 TYR A 33 -2.399 1.492 -9.177 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.894 2.708 -6.749 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.917 2.773 -9.142 1.00 0.00 C ATOM 429 CZ TYR A 33 -3.163 3.376 -7.926 1.00 0.00 C ATOM 430 OH TYR A 33 -3.680 4.650 -7.886 1.00 0.00 O ATOM 0 H TYR A 33 -3.050 -1.987 -5.975 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.265 -1.599 -8.877 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.869 -0.736 -7.209 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.960 -0.718 -8.959 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.163 0.908 -5.871 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.209 1.022 -10.131 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.089 3.182 -5.798 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.128 3.299 -10.061 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.811 4.979 -8.800 1.00 0.00 H new ATOM 440 N HIS A 34 -2.432 -3.923 -8.950 1.00 0.00 N ATOM 441 CA HIS A 34 -1.886 -5.268 -9.096 1.00 0.00 C ATOM 442 C HIS A 34 -0.378 -5.220 -9.320 1.00 0.00 C ATOM 443 O HIS A 34 0.160 -4.209 -9.771 1.00 0.00 O ATOM 444 CB HIS A 34 -2.564 -5.993 -10.258 1.00 0.00 C ATOM 445 CG HIS A 34 -3.981 -6.387 -9.974 1.00 0.00 C ATOM 446 ND1 HIS A 34 -5.024 -6.118 -10.836 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.525 -7.034 -8.917 1.00 0.00 C ATOM 448 CE1 HIS A 34 -6.148 -6.581 -10.320 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.873 -7.142 -9.156 1.00 0.00 N ATOM 0 H HIS A 34 -3.196 -3.707 -9.590 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.081 -5.815 -8.174 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.544 -5.350 -11.138 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.989 -6.886 -10.503 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.997 -7.398 -8.048 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.126 -6.513 -10.773 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.552 -7.584 -8.536 1.00 0.00 H new ATOM 457 N GLN A 35 0.298 -6.320 -9.002 1.00 0.00 N ATOM 458 CA GLN A 35 1.744 -6.402 -9.169 1.00 0.00 C ATOM 459 C GLN A 35 2.127 -6.342 -10.644 1.00 0.00 C ATOM 460 O GLN A 35 3.190 -5.832 -11.000 1.00 0.00 O ATOM 461 CB GLN A 35 2.278 -7.691 -8.543 1.00 0.00 C ATOM 462 CG GLN A 35 2.177 -7.719 -7.026 1.00 0.00 C ATOM 463 CD GLN A 35 2.850 -8.934 -6.419 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.197 -9.933 -6.115 1.00 0.00 O ATOM 465 NE2 GLN A 35 4.163 -8.855 -6.237 1.00 0.00 N ATOM 0 H GLN A 35 -0.132 -7.166 -8.628 1.00 0.00 H new ATOM 0 HA GLN A 35 2.192 -5.547 -8.662 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.727 -8.538 -8.951 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.321 -7.820 -8.832 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.631 -6.816 -6.619 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.127 -7.707 -6.735 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.665 -8.008 -6.503 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.670 -9.642 -5.831 1.00 0.00 H new ATOM 474 N LEU A 36 1.255 -6.865 -11.498 1.00 0.00 N ATOM 475 CA LEU A 36 1.501 -6.872 -12.935 1.00 0.00 C ATOM 476 C LEU A 36 0.999 -5.584 -13.580 1.00 0.00 C ATOM 477 O LEU A 36 1.355 -5.265 -14.715 1.00 0.00 O ATOM 478 CB LEU A 36 0.822 -8.079 -13.584 1.00 0.00 C ATOM 479 CG LEU A 36 1.470 -9.438 -13.317 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.710 -10.542 -14.034 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.930 -9.426 -13.749 1.00 0.00 C ATOM 0 H LEU A 36 0.370 -7.290 -11.220 1.00 0.00 H new ATOM 0 HA LEU A 36 2.577 -6.941 -13.093 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.211 -8.118 -13.240 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.793 -7.918 -14.662 1.00 0.00 H new ATOM 0 HG LEU A 36 1.430 -9.634 -12.246 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.186 -11.502 -13.832 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.320 -10.566 -13.678 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.718 -10.352 -15.107 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.376 -10.401 -13.552 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.992 -9.207 -14.815 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.469 -8.661 -13.190 1.00 0.00 H new ATOM 493 N CYS A 37 0.170 -4.846 -12.848 1.00 0.00 N ATOM 494 CA CYS A 37 -0.380 -3.592 -13.346 1.00 0.00 C ATOM 495 C CYS A 37 0.495 -2.412 -12.934 1.00 0.00 C ATOM 496 O CYS A 37 1.008 -1.679 -13.781 1.00 0.00 O ATOM 497 CB CYS A 37 -1.804 -3.392 -12.823 1.00 0.00 C ATOM 498 SG CYS A 37 -3.028 -4.532 -13.546 1.00 0.00 S ATOM 0 H CYS A 37 -0.135 -5.096 -11.907 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.403 -3.642 -14.435 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.803 -3.516 -11.740 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.114 -2.367 -13.026 1.00 0.00 H new ATOM 503 N HIS A 38 0.662 -2.234 -11.627 1.00 0.00 N ATOM 504 CA HIS A 38 1.475 -1.143 -11.102 1.00 0.00 C ATOM 505 C HIS A 38 2.805 -1.051 -11.845 1.00 0.00 C ATOM 506 O HIS A 38 3.288 -2.038 -12.401 1.00 0.00 O ATOM 507 CB HIS A 38 1.726 -1.340 -9.607 1.00 0.00 C ATOM 508 CG HIS A 38 2.266 -0.121 -8.924 1.00 0.00 C ATOM 509 ND1 HIS A 38 3.614 0.142 -8.808 1.00 0.00 N ATOM 510 CD2 HIS A 38 1.630 0.910 -8.321 1.00 0.00 C ATOM 511 CE1 HIS A 38 3.785 1.281 -8.161 1.00 0.00 C ATOM 512 NE2 HIS A 38 2.596 1.768 -7.855 1.00 0.00 N ATOM 0 H HIS A 38 0.245 -2.831 -10.913 1.00 0.00 H new ATOM 0 HA HIS A 38 0.929 -0.211 -11.252 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.793 -1.632 -9.126 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.427 -2.163 -9.470 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.363 -0.451 -9.166 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.562 1.035 -8.224 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.735 1.736 -7.923 1.00 0.00 H new ATOM 520 N THR A 39 3.392 0.142 -11.851 1.00 0.00 N ATOM 521 CA THR A 39 4.664 0.364 -12.527 1.00 0.00 C ATOM 522 C THR A 39 5.598 1.217 -11.676 1.00 0.00 C ATOM 523 O THR A 39 5.278 2.346 -11.302 1.00 0.00 O ATOM 524 CB THR A 39 4.463 1.049 -13.892 1.00 0.00 C ATOM 525 OG1 THR A 39 3.463 0.354 -14.646 1.00 0.00 O ATOM 526 CG2 THR A 39 5.765 1.083 -14.678 1.00 0.00 C ATOM 0 H THR A 39 3.007 0.969 -11.395 1.00 0.00 H new ATOM 0 HA THR A 39 5.114 -0.617 -12.683 1.00 0.00 H new ATOM 0 HB THR A 39 4.137 2.074 -13.715 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.340 0.796 -15.512 1.00 0.00 H new ATOM 0 HG21 THR A 39 5.598 1.571 -15.638 1.00 0.00 H new ATOM 0 HG22 THR A 39 6.516 1.637 -14.115 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.116 0.065 -14.845 1.00 0.00 H new ATOM 534 N PRO A 40 6.781 0.669 -11.362 1.00 0.00 N ATOM 535 CA PRO A 40 7.172 -0.674 -11.802 1.00 0.00 C ATOM 536 C PRO A 40 6.370 -1.768 -11.106 1.00 0.00 C ATOM 537 O PRO A 40 5.536 -1.488 -10.245 1.00 0.00 O ATOM 538 CB PRO A 40 8.649 -0.760 -11.406 1.00 0.00 C ATOM 539 CG PRO A 40 8.795 0.200 -10.276 1.00 0.00 C ATOM 540 CD PRO A 40 7.827 1.317 -10.554 1.00 0.00 C ATOM 0 HA PRO A 40 6.992 -0.823 -12.867 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.919 -1.772 -11.103 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.299 -0.492 -12.239 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.572 -0.281 -9.324 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.816 0.575 -10.212 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.422 1.736 -9.633 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.303 2.136 -11.094 1.00 0.00 H new ATOM 548 N HIS A 41 6.627 -3.016 -11.486 1.00 0.00 N ATOM 549 CA HIS A 41 5.929 -4.153 -10.897 1.00 0.00 C ATOM 550 C HIS A 41 6.239 -4.269 -9.408 1.00 0.00 C ATOM 551 O HIS A 41 7.397 -4.412 -9.015 1.00 0.00 O ATOM 552 CB HIS A 41 6.321 -5.446 -11.614 1.00 0.00 C ATOM 553 CG HIS A 41 6.043 -5.423 -13.086 1.00 0.00 C ATOM 554 ND1 HIS A 41 6.892 -5.977 -14.021 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.002 -4.909 -13.782 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.386 -5.804 -15.229 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.239 -5.159 -15.112 1.00 0.00 N ATOM 0 H HIS A 41 7.313 -3.265 -12.199 1.00 0.00 H new ATOM 0 HA HIS A 41 4.858 -3.991 -11.015 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.383 -5.631 -11.456 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.782 -6.279 -11.164 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.145 -4.398 -13.369 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.834 -6.134 -16.155 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.629 -4.890 -15.884 1.00 0.00 H new ATOM 565 N ILE A 42 5.197 -4.207 -8.585 1.00 0.00 N ATOM 566 CA ILE A 42 5.359 -4.305 -7.140 1.00 0.00 C ATOM 567 C ILE A 42 5.963 -5.648 -6.745 1.00 0.00 C ATOM 568 O ILE A 42 5.705 -6.669 -7.384 1.00 0.00 O ATOM 569 CB ILE A 42 4.015 -4.125 -6.410 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.427 -2.745 -6.711 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.197 -4.313 -4.911 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.944 -2.645 -6.429 1.00 0.00 C ATOM 0 H ILE A 42 4.232 -4.089 -8.895 1.00 0.00 H new ATOM 0 HA ILE A 42 6.035 -3.503 -6.843 1.00 0.00 H new ATOM 0 HB ILE A 42 3.319 -4.883 -6.770 1.00 0.00 H new ATOM 0 HG12 ILE A 42 3.953 -1.998 -6.117 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.606 -2.503 -7.759 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.238 -4.183 -4.409 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.577 -5.315 -4.713 1.00 0.00 H new ATOM 0 HG23 ILE A 42 4.906 -3.576 -4.535 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.596 -1.640 -6.665 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.407 -3.368 -7.043 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.759 -2.855 -5.376 1.00 0.00 H new ATOM 584 N ASP A 43 6.767 -5.641 -5.687 1.00 0.00 N ATOM 585 CA ASP A 43 7.406 -6.859 -5.204 1.00 0.00 C ATOM 586 C ASP A 43 6.506 -7.587 -4.210 1.00 0.00 C ATOM 587 O ASP A 43 5.714 -6.965 -3.503 1.00 0.00 O ATOM 588 CB ASP A 43 8.749 -6.531 -4.550 1.00 0.00 C ATOM 589 CG ASP A 43 9.829 -6.223 -5.568 1.00 0.00 C ATOM 590 OD1 ASP A 43 10.224 -7.145 -6.312 1.00 0.00 O ATOM 591 OD2 ASP A 43 10.279 -5.059 -5.621 1.00 0.00 O ATOM 0 H ASP A 43 6.991 -4.805 -5.148 1.00 0.00 H new ATOM 0 HA ASP A 43 7.577 -7.514 -6.059 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.627 -5.676 -3.885 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.065 -7.372 -3.933 1.00 0.00 H new ATOM 596 N SER A 44 6.634 -8.910 -4.163 1.00 0.00 N ATOM 597 CA SER A 44 5.829 -9.723 -3.260 1.00 0.00 C ATOM 598 C SER A 44 6.225 -9.476 -1.807 1.00 0.00 C ATOM 599 O SER A 44 5.369 -9.272 -0.946 1.00 0.00 O ATOM 600 CB SER A 44 5.988 -11.207 -3.598 1.00 0.00 C ATOM 601 OG SER A 44 5.606 -11.469 -4.937 1.00 0.00 O ATOM 0 H SER A 44 7.287 -9.440 -4.740 1.00 0.00 H new ATOM 0 HA SER A 44 4.785 -9.438 -3.387 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.024 -11.509 -3.447 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.380 -11.805 -2.919 1.00 0.00 H new ATOM 0 HG SER A 44 5.718 -12.424 -5.128 1.00 0.00 H new ATOM 607 N SER A 45 7.527 -9.495 -1.544 1.00 0.00 N ATOM 608 CA SER A 45 8.038 -9.277 -0.195 1.00 0.00 C ATOM 609 C SER A 45 7.233 -8.197 0.522 1.00 0.00 C ATOM 610 O SER A 45 6.828 -8.369 1.671 1.00 0.00 O ATOM 611 CB SER A 45 9.515 -8.881 -0.244 1.00 0.00 C ATOM 612 OG SER A 45 10.271 -9.822 -0.986 1.00 0.00 O ATOM 0 H SER A 45 8.248 -9.659 -2.247 1.00 0.00 H new ATOM 0 HA SER A 45 7.938 -10.209 0.361 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.615 -7.893 -0.694 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.910 -8.811 0.770 1.00 0.00 H new ATOM 0 HG SER A 45 11.211 -9.545 -1.004 1.00 0.00 H new ATOM 618 N VAL A 46 7.006 -7.082 -0.166 1.00 0.00 N ATOM 619 CA VAL A 46 6.249 -5.973 0.403 1.00 0.00 C ATOM 620 C VAL A 46 4.901 -6.444 0.936 1.00 0.00 C ATOM 621 O VAL A 46 4.533 -6.146 2.072 1.00 0.00 O ATOM 622 CB VAL A 46 6.018 -4.860 -0.636 1.00 0.00 C ATOM 623 CG1 VAL A 46 5.153 -3.754 -0.050 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.347 -4.305 -1.126 1.00 0.00 C ATOM 0 H VAL A 46 7.336 -6.923 -1.118 1.00 0.00 H new ATOM 0 HA VAL A 46 6.842 -5.574 1.226 1.00 0.00 H new ATOM 0 HB VAL A 46 5.491 -5.287 -1.490 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.000 -2.976 -0.798 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.189 -4.165 0.248 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.650 -3.327 0.821 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.165 -3.520 -1.860 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.902 -3.893 -0.283 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.927 -5.104 -1.587 1.00 0.00 H new ATOM 634 N ILE A 47 4.169 -7.182 0.108 1.00 0.00 N ATOM 635 CA ILE A 47 2.862 -7.696 0.497 1.00 0.00 C ATOM 636 C ILE A 47 2.969 -8.605 1.717 1.00 0.00 C ATOM 637 O ILE A 47 2.345 -8.353 2.748 1.00 0.00 O ATOM 638 CB ILE A 47 2.199 -8.476 -0.654 1.00 0.00 C ATOM 639 CG1 ILE A 47 2.019 -7.573 -1.875 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.859 -9.043 -0.206 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.674 -8.327 -3.140 1.00 0.00 C ATOM 0 H ILE A 47 4.459 -7.437 -0.836 1.00 0.00 H new ATOM 0 HA ILE A 47 2.244 -6.833 0.744 1.00 0.00 H new ATOM 0 HB ILE A 47 2.849 -9.306 -0.932 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.232 -6.848 -1.668 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.937 -7.008 -2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.402 -9.592 -1.030 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.012 -9.716 0.637 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.201 -8.228 0.096 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.561 -7.623 -3.964 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.472 -9.033 -3.372 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.740 -8.870 -2.997 1.00 0.00 H new ATOM 653 N ASP A 48 3.764 -9.661 1.593 1.00 0.00 N ATOM 654 CA ASP A 48 3.956 -10.607 2.686 1.00 0.00 C ATOM 655 C ASP A 48 4.038 -9.880 4.025 1.00 0.00 C ATOM 656 O ASP A 48 3.308 -10.202 4.963 1.00 0.00 O ATOM 657 CB ASP A 48 5.225 -11.430 2.461 1.00 0.00 C ATOM 658 CG ASP A 48 5.398 -12.524 3.496 1.00 0.00 C ATOM 659 OD1 ASP A 48 4.373 -13.033 3.998 1.00 0.00 O ATOM 660 OD2 ASP A 48 6.557 -12.872 3.803 1.00 0.00 O ATOM 0 H ASP A 48 4.287 -9.884 0.746 1.00 0.00 H new ATOM 0 HA ASP A 48 3.097 -11.278 2.708 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.193 -11.876 1.467 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.092 -10.770 2.487 1.00 0.00 H new ATOM 665 N SER A 49 4.931 -8.899 4.106 1.00 0.00 N ATOM 666 CA SER A 49 5.112 -8.129 5.332 1.00 0.00 C ATOM 667 C SER A 49 3.934 -7.186 5.560 1.00 0.00 C ATOM 668 O SER A 49 3.205 -6.849 4.627 1.00 0.00 O ATOM 669 CB SER A 49 6.415 -7.330 5.270 1.00 0.00 C ATOM 670 OG SER A 49 6.964 -7.150 6.564 1.00 0.00 O ATOM 0 H SER A 49 5.540 -8.618 3.338 1.00 0.00 H new ATOM 0 HA SER A 49 5.162 -8.828 6.167 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.134 -7.849 4.635 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.228 -6.359 4.812 1.00 0.00 H new ATOM 0 HG SER A 49 7.797 -6.638 6.498 1.00 0.00 H new ATOM 676 N ASP A 50 3.755 -6.764 6.807 1.00 0.00 N ATOM 677 CA ASP A 50 2.667 -5.859 7.159 1.00 0.00 C ATOM 678 C ASP A 50 3.126 -4.406 7.090 1.00 0.00 C ATOM 679 O ASP A 50 2.618 -3.551 7.815 1.00 0.00 O ATOM 680 CB ASP A 50 2.145 -6.177 8.561 1.00 0.00 C ATOM 681 CG ASP A 50 1.559 -7.572 8.658 1.00 0.00 C ATOM 682 OD1 ASP A 50 2.310 -8.547 8.441 1.00 0.00 O ATOM 683 OD2 ASP A 50 0.352 -7.689 8.953 1.00 0.00 O ATOM 0 H ASP A 50 4.349 -7.034 7.591 1.00 0.00 H new ATOM 0 HA ASP A 50 1.861 -6.001 6.439 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.958 -6.077 9.280 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.384 -5.447 8.837 1.00 0.00 H new ATOM 688 N GLU A 51 4.089 -4.135 6.215 1.00 0.00 N ATOM 689 CA GLU A 51 4.617 -2.785 6.054 1.00 0.00 C ATOM 690 C GLU A 51 3.679 -1.932 5.206 1.00 0.00 C ATOM 691 O GLU A 51 2.835 -2.453 4.476 1.00 0.00 O ATOM 692 CB GLU A 51 6.005 -2.830 5.412 1.00 0.00 C ATOM 693 CG GLU A 51 7.114 -3.198 6.384 1.00 0.00 C ATOM 694 CD GLU A 51 8.352 -3.724 5.685 1.00 0.00 C ATOM 695 OE1 GLU A 51 8.203 -4.541 4.751 1.00 0.00 O ATOM 696 OE2 GLU A 51 9.469 -3.321 6.070 1.00 0.00 O ATOM 0 H GLU A 51 4.519 -4.832 5.607 1.00 0.00 H new ATOM 0 HA GLU A 51 4.697 -2.333 7.043 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.995 -3.552 4.595 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.225 -1.856 4.974 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.380 -2.321 6.975 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.746 -3.952 7.080 1.00 0.00 H new ATOM 703 N LYS A 52 3.833 -0.616 5.306 1.00 0.00 N ATOM 704 CA LYS A 52 3.002 0.312 4.548 1.00 0.00 C ATOM 705 C LYS A 52 3.608 0.590 3.177 1.00 0.00 C ATOM 706 O LYS A 52 4.732 1.082 3.073 1.00 0.00 O ATOM 707 CB LYS A 52 2.833 1.624 5.318 1.00 0.00 C ATOM 708 CG LYS A 52 2.268 1.440 6.716 1.00 0.00 C ATOM 709 CD LYS A 52 0.814 1.001 6.676 1.00 0.00 C ATOM 710 CE LYS A 52 0.229 0.881 8.075 1.00 0.00 C ATOM 711 NZ LYS A 52 -1.259 0.837 8.052 1.00 0.00 N ATOM 0 H LYS A 52 4.526 -0.168 5.905 1.00 0.00 H new ATOM 0 HA LYS A 52 2.024 -0.148 4.407 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.800 2.121 5.389 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.175 2.285 4.753 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.858 0.698 7.253 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.352 2.375 7.269 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.232 1.718 6.098 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.736 0.042 6.165 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.612 -0.021 8.552 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.558 1.726 8.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.619 0.755 9.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.625 1.709 7.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.573 0.016 7.496 1.00 0.00 H new ATOM 725 N TRP A 53 2.857 0.273 2.128 1.00 0.00 N ATOM 726 CA TRP A 53 3.321 0.490 0.762 1.00 0.00 C ATOM 727 C TRP A 53 2.679 1.736 0.161 1.00 0.00 C ATOM 728 O TRP A 53 1.567 2.113 0.531 1.00 0.00 O ATOM 729 CB TRP A 53 3.008 -0.730 -0.105 1.00 0.00 C ATOM 730 CG TRP A 53 3.315 -0.521 -1.557 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.500 -0.773 -2.188 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.425 -0.016 -2.558 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.400 -0.455 -3.521 1.00 0.00 N ATOM 734 CE2 TRP A 53 3.137 0.011 -3.773 1.00 0.00 C ATOM 735 CE3 TRP A 53 1.096 0.414 -2.546 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.562 0.452 -4.962 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.527 0.852 -3.727 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.259 0.867 -4.922 1.00 0.00 C ATOM 0 H TRP A 53 1.925 -0.135 2.197 1.00 0.00 H new ATOM 0 HA TRP A 53 4.400 0.638 0.790 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.580 -1.583 0.261 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.953 -0.983 0.003 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.385 -1.165 -1.709 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.145 -0.550 -4.211 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.523 0.404 -1.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.125 0.466 -5.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.499 1.188 -3.729 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.785 1.213 -5.829 1.00 0.00 H new ATOM 749 N LEU A 54 3.386 2.371 -0.767 1.00 0.00 N ATOM 750 CA LEU A 54 2.885 3.575 -1.420 1.00 0.00 C ATOM 751 C LEU A 54 3.108 3.510 -2.928 1.00 0.00 C ATOM 752 O LEU A 54 4.188 3.142 -3.391 1.00 0.00 O ATOM 753 CB LEU A 54 3.571 4.815 -0.844 1.00 0.00 C ATOM 754 CG LEU A 54 3.053 5.300 0.510 1.00 0.00 C ATOM 755 CD1 LEU A 54 4.133 6.078 1.247 1.00 0.00 C ATOM 756 CD2 LEU A 54 1.807 6.154 0.330 1.00 0.00 C ATOM 0 H LEU A 54 4.308 2.072 -1.084 1.00 0.00 H new ATOM 0 HA LEU A 54 1.813 3.641 -1.233 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.636 4.605 -0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.469 5.629 -1.562 1.00 0.00 H new ATOM 0 HG LEU A 54 2.788 4.429 1.109 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.746 6.415 2.209 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.998 5.435 1.409 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.429 6.942 0.652 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.452 6.490 1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.045 7.020 -0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.029 5.565 -0.156 1.00 0.00 H new ATOM 768 N CYS A 55 2.081 3.872 -3.689 1.00 0.00 N ATOM 769 CA CYS A 55 2.165 3.858 -5.144 1.00 0.00 C ATOM 770 C CYS A 55 3.263 4.796 -5.636 1.00 0.00 C ATOM 771 O CYS A 55 3.617 5.762 -4.960 1.00 0.00 O ATOM 772 CB CYS A 55 0.822 4.261 -5.757 1.00 0.00 C ATOM 773 SG CYS A 55 0.461 6.044 -5.649 1.00 0.00 S ATOM 0 H CYS A 55 1.180 4.179 -3.322 1.00 0.00 H new ATOM 0 HA CYS A 55 2.411 2.844 -5.458 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.808 3.961 -6.805 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.026 3.709 -5.257 1.00 0.00 H new ATOM 778 N ARG A 56 3.799 4.504 -6.817 1.00 0.00 N ATOM 779 CA ARG A 56 4.857 5.320 -7.398 1.00 0.00 C ATOM 780 C ARG A 56 4.570 6.805 -7.200 1.00 0.00 C ATOM 781 O ARG A 56 5.313 7.504 -6.512 1.00 0.00 O ATOM 782 CB ARG A 56 5.006 5.013 -8.890 1.00 0.00 C ATOM 783 CG ARG A 56 5.968 5.944 -9.610 1.00 0.00 C ATOM 784 CD ARG A 56 6.115 5.567 -11.076 1.00 0.00 C ATOM 785 NE ARG A 56 6.756 6.625 -11.852 1.00 0.00 N ATOM 786 CZ ARG A 56 8.070 6.813 -11.895 1.00 0.00 C ATOM 787 NH1 ARG A 56 8.879 6.016 -11.210 1.00 0.00 N ATOM 788 NH2 ARG A 56 8.578 7.798 -12.624 1.00 0.00 N ATOM 0 H ARG A 56 3.517 3.708 -7.390 1.00 0.00 H new ATOM 0 HA ARG A 56 5.790 5.077 -6.889 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.351 3.986 -9.008 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.027 5.077 -9.365 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.610 6.971 -9.531 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.943 5.908 -9.124 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.701 4.652 -11.158 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.132 5.354 -11.496 1.00 0.00 H new ATOM 0 HE ARG A 56 6.161 7.255 -12.391 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.492 5.257 -10.649 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.888 6.162 -11.244 1.00 0.00 H new ATOM 0 HH21 ARG A 56 7.959 8.413 -13.153 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.587 7.941 -12.656 1.00 0.00 H new ATOM 802 N GLN A 57 3.487 7.280 -7.808 1.00 0.00 N ATOM 803 CA GLN A 57 3.103 8.682 -7.698 1.00 0.00 C ATOM 804 C GLN A 57 3.427 9.229 -6.312 1.00 0.00 C ATOM 805 O GLN A 57 3.878 10.366 -6.171 1.00 0.00 O ATOM 806 CB GLN A 57 1.611 8.848 -7.989 1.00 0.00 C ATOM 807 CG GLN A 57 1.205 8.379 -9.377 1.00 0.00 C ATOM 808 CD GLN A 57 2.131 8.895 -10.461 1.00 0.00 C ATOM 809 OE1 GLN A 57 3.214 8.352 -10.678 1.00 0.00 O ATOM 810 NE2 GLN A 57 1.707 9.949 -11.149 1.00 0.00 N ATOM 0 H GLN A 57 2.861 6.715 -8.381 1.00 0.00 H new ATOM 0 HA GLN A 57 3.675 9.248 -8.434 1.00 0.00 H new ATOM 0 HB2 GLN A 57 1.040 8.292 -7.245 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.342 9.898 -7.877 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.196 7.289 -9.400 1.00 0.00 H new ATOM 0 HG3 GLN A 57 0.188 8.710 -9.585 1.00 0.00 H new ATOM 0 HE21 GLN A 57 0.802 10.367 -10.935 1.00 0.00 H new ATOM 0 HE22 GLN A 57 2.287 10.340 -11.892 1.00 0.00 H new ATOM 819 N CYS A 58 3.195 8.412 -5.290 1.00 0.00 N ATOM 820 CA CYS A 58 3.460 8.812 -3.914 1.00 0.00 C ATOM 821 C CYS A 58 4.942 8.662 -3.580 1.00 0.00 C ATOM 822 O CYS A 58 5.570 9.587 -3.065 1.00 0.00 O ATOM 823 CB CYS A 58 2.621 7.977 -2.946 1.00 0.00 C ATOM 824 SG CYS A 58 0.842 8.366 -2.978 1.00 0.00 S ATOM 0 H CYS A 58 2.823 7.467 -5.390 1.00 0.00 H new ATOM 0 HA CYS A 58 3.186 9.862 -3.808 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.756 6.922 -3.183 1.00 0.00 H new ATOM 0 HB3 CYS A 58 2.997 8.127 -1.934 1.00 0.00 H new ATOM 829 N VAL A 59 5.494 7.490 -3.877 1.00 0.00 N ATOM 830 CA VAL A 59 6.901 7.218 -3.610 1.00 0.00 C ATOM 831 C VAL A 59 7.796 8.274 -4.249 1.00 0.00 C ATOM 832 O VAL A 59 8.563 8.950 -3.564 1.00 0.00 O ATOM 833 CB VAL A 59 7.313 5.828 -4.132 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.797 5.588 -3.898 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.478 4.742 -3.470 1.00 0.00 C ATOM 0 H VAL A 59 4.988 6.713 -4.303 1.00 0.00 H new ATOM 0 HA VAL A 59 7.028 7.244 -2.528 1.00 0.00 H new ATOM 0 HB VAL A 59 7.129 5.793 -5.206 1.00 0.00 H new ATOM 0 HG11 VAL A 59 9.070 4.602 -4.273 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.376 6.348 -4.423 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.010 5.642 -2.830 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.782 3.767 -3.850 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.629 4.774 -2.391 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.424 4.906 -3.694 1.00 0.00 H new ATOM 845 N PHE A 60 7.691 8.411 -5.567 1.00 0.00 N ATOM 846 CA PHE A 60 8.492 9.385 -6.300 1.00 0.00 C ATOM 847 C PHE A 60 8.569 10.707 -5.541 1.00 0.00 C ATOM 848 O PHE A 60 9.637 11.306 -5.423 1.00 0.00 O ATOM 849 CB PHE A 60 7.902 9.617 -7.692 1.00 0.00 C ATOM 850 CG PHE A 60 8.861 10.265 -8.649 1.00 0.00 C ATOM 851 CD1 PHE A 60 9.008 11.643 -8.678 1.00 0.00 C ATOM 852 CD2 PHE A 60 9.616 9.496 -9.520 1.00 0.00 C ATOM 853 CE1 PHE A 60 9.889 12.241 -9.558 1.00 0.00 C ATOM 854 CE2 PHE A 60 10.500 10.089 -10.403 1.00 0.00 C ATOM 855 CZ PHE A 60 10.637 11.464 -10.421 1.00 0.00 C ATOM 0 H PHE A 60 7.060 7.860 -6.149 1.00 0.00 H new ATOM 0 HA PHE A 60 9.501 8.986 -6.402 1.00 0.00 H new ATOM 0 HB2 PHE A 60 7.579 8.661 -8.105 1.00 0.00 H new ATOM 0 HB3 PHE A 60 7.013 10.242 -7.602 1.00 0.00 H new ATOM 0 HD1 PHE A 60 8.427 12.256 -8.005 1.00 0.00 H new ATOM 0 HD2 PHE A 60 9.513 8.421 -9.509 1.00 0.00 H new ATOM 0 HE1 PHE A 60 9.993 13.316 -9.571 1.00 0.00 H new ATOM 0 HE2 PHE A 60 11.082 9.479 -11.077 1.00 0.00 H new ATOM 0 HZ PHE A 60 11.327 11.930 -11.108 1.00 0.00 H new ATOM 865 N ALA A 61 7.427 11.156 -5.029 1.00 0.00 N ATOM 866 CA ALA A 61 7.365 12.405 -4.280 1.00 0.00 C ATOM 867 C ALA A 61 7.916 12.228 -2.870 1.00 0.00 C ATOM 868 O ALA A 61 7.237 12.519 -1.885 1.00 0.00 O ATOM 869 CB ALA A 61 5.933 12.918 -4.229 1.00 0.00 C ATOM 0 H ALA A 61 6.533 10.673 -5.119 1.00 0.00 H new ATOM 0 HA ALA A 61 7.985 13.140 -4.794 1.00 0.00 H new ATOM 0 HB1 ALA A 61 5.901 13.851 -3.667 1.00 0.00 H new ATOM 0 HB2 ALA A 61 5.573 13.092 -5.243 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.299 12.178 -3.741 1.00 0.00 H new ATOM 875 N THR A 62 9.152 11.747 -2.778 1.00 0.00 N ATOM 876 CA THR A 62 9.794 11.530 -1.488 1.00 0.00 C ATOM 877 C THR A 62 11.032 12.407 -1.335 1.00 0.00 C ATOM 878 O THR A 62 12.045 11.978 -0.782 1.00 0.00 O ATOM 879 CB THR A 62 10.199 10.055 -1.304 1.00 0.00 C ATOM 880 OG1 THR A 62 10.693 9.845 0.024 1.00 0.00 O ATOM 881 CG2 THR A 62 11.262 9.655 -2.315 1.00 0.00 C ATOM 0 H THR A 62 9.728 11.500 -3.582 1.00 0.00 H new ATOM 0 HA THR A 62 9.065 11.798 -0.723 1.00 0.00 H new ATOM 0 HB THR A 62 9.316 9.436 -1.465 1.00 0.00 H new ATOM 0 HG1 THR A 62 11.419 10.477 0.207 1.00 0.00 H new ATOM 0 HG21 THR A 62 11.532 8.610 -2.165 1.00 0.00 H new ATOM 0 HG22 THR A 62 10.873 9.788 -3.324 1.00 0.00 H new ATOM 0 HG23 THR A 62 12.145 10.280 -2.181 1.00 0.00 H new ATOM 889 N THR A 63 10.943 13.639 -1.827 1.00 0.00 N ATOM 890 CA THR A 63 12.055 14.577 -1.744 1.00 0.00 C ATOM 891 C THR A 63 11.657 15.838 -0.987 1.00 0.00 C ATOM 892 O THR A 63 10.488 16.029 -0.650 1.00 0.00 O ATOM 893 CB THR A 63 12.562 14.971 -3.144 1.00 0.00 C ATOM 894 OG1 THR A 63 11.515 15.612 -3.882 1.00 0.00 O ATOM 895 CG2 THR A 63 13.052 13.749 -3.907 1.00 0.00 C ATOM 0 H THR A 63 10.112 14.010 -2.287 1.00 0.00 H new ATOM 0 HA THR A 63 12.855 14.071 -1.204 1.00 0.00 H new ATOM 0 HB THR A 63 13.396 15.662 -3.022 1.00 0.00 H new ATOM 0 HG1 THR A 63 11.846 15.861 -4.770 1.00 0.00 H new ATOM 0 HG21 THR A 63 13.405 14.053 -4.893 1.00 0.00 H new ATOM 0 HG22 THR A 63 13.869 13.280 -3.358 1.00 0.00 H new ATOM 0 HG23 THR A 63 12.234 13.037 -4.018 1.00 0.00 H new ATOM 903 N THR A 64 12.635 16.698 -0.721 1.00 0.00 N ATOM 904 CA THR A 64 12.386 17.941 -0.003 1.00 0.00 C ATOM 905 C THR A 64 12.182 19.103 -0.969 1.00 0.00 C ATOM 906 O THR A 64 13.144 19.714 -1.433 1.00 0.00 O ATOM 907 CB THR A 64 13.546 18.280 0.952 1.00 0.00 C ATOM 908 OG1 THR A 64 14.782 18.310 0.230 1.00 0.00 O ATOM 909 CG2 THR A 64 13.635 17.262 2.078 1.00 0.00 C ATOM 0 H THR A 64 13.608 16.556 -0.993 1.00 0.00 H new ATOM 0 HA THR A 64 11.477 17.793 0.580 1.00 0.00 H new ATOM 0 HB THR A 64 13.355 19.262 1.386 1.00 0.00 H new ATOM 0 HG1 THR A 64 14.641 18.735 -0.642 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.461 17.522 2.739 1.00 0.00 H new ATOM 0 HG22 THR A 64 12.703 17.263 2.644 1.00 0.00 H new ATOM 0 HG23 THR A 64 13.804 16.270 1.659 1.00 0.00 H new ATOM 917 N LYS A 65 10.922 19.404 -1.267 1.00 0.00 N ATOM 918 CA LYS A 65 10.591 20.494 -2.176 1.00 0.00 C ATOM 919 C LYS A 65 9.767 21.564 -1.466 1.00 0.00 C ATOM 920 O LYS A 65 9.427 21.420 -0.291 1.00 0.00 O ATOM 921 CB LYS A 65 9.819 19.960 -3.385 1.00 0.00 C ATOM 922 CG LYS A 65 10.713 19.431 -4.493 1.00 0.00 C ATOM 923 CD LYS A 65 11.344 20.562 -5.288 1.00 0.00 C ATOM 924 CE LYS A 65 10.416 21.054 -6.389 1.00 0.00 C ATOM 925 NZ LYS A 65 11.008 22.192 -7.145 1.00 0.00 N ATOM 0 H LYS A 65 10.114 18.908 -0.892 1.00 0.00 H new ATOM 0 HA LYS A 65 11.523 20.945 -2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 65 9.152 19.163 -3.056 1.00 0.00 H new ATOM 0 HB3 LYS A 65 9.191 20.756 -3.785 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.496 18.806 -4.063 1.00 0.00 H new ATOM 0 HG3 LYS A 65 10.130 18.797 -5.161 1.00 0.00 H new ATOM 0 HD2 LYS A 65 11.586 21.388 -4.619 1.00 0.00 H new ATOM 0 HD3 LYS A 65 12.282 20.221 -5.726 1.00 0.00 H new ATOM 0 HE2 LYS A 65 10.200 20.235 -7.075 1.00 0.00 H new ATOM 0 HE3 LYS A 65 9.466 21.363 -5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 10.346 22.499 -7.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 11.191 22.983 -6.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 11.902 21.890 -7.583 1.00 0.00 H new ATOM 939 N ARG A 66 9.449 22.634 -2.186 1.00 0.00 N ATOM 940 CA ARG A 66 8.665 23.728 -1.624 1.00 0.00 C ATOM 941 C ARG A 66 7.261 23.257 -1.257 1.00 0.00 C ATOM 942 O ARG A 66 6.406 23.088 -2.126 1.00 0.00 O ATOM 943 CB ARG A 66 8.583 24.888 -2.617 1.00 0.00 C ATOM 944 CG ARG A 66 7.881 26.116 -2.062 1.00 0.00 C ATOM 945 CD ARG A 66 8.016 27.306 -2.999 1.00 0.00 C ATOM 946 NE ARG A 66 7.164 27.176 -4.177 1.00 0.00 N ATOM 947 CZ ARG A 66 5.846 27.344 -4.153 1.00 0.00 C ATOM 948 NH1 ARG A 66 5.234 27.648 -3.017 1.00 0.00 N ATOM 949 NH2 ARG A 66 5.138 27.208 -5.267 1.00 0.00 N ATOM 0 H ARG A 66 9.722 22.767 -3.160 1.00 0.00 H new ATOM 0 HA ARG A 66 9.163 24.071 -0.717 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.592 25.164 -2.924 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.058 24.553 -3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.826 25.893 -1.905 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.302 26.368 -1.089 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.757 28.220 -2.464 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.055 27.404 -3.313 1.00 0.00 H new ATOM 0 HE ARG A 66 7.604 26.944 -5.067 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.775 27.753 -2.159 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.222 27.776 -3.001 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.605 26.974 -6.143 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.126 27.337 -5.247 1.00 0.00 H new TER 963 ARG A 66 HETATM 964 ZN ZN A 201 -5.021 -4.678 -12.364 1.00 0.00 ZN HETATM 965 ZN ZN A 401 -0.538 6.731 -3.735 1.00 0.00 ZN