USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 445 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 35 HIS HD1 : A 35 HIS ND1 : A 64 ZNZN :(H bumps) USER MOD Single : A 1 GLN : amide:sc= -0.0906 X(o=-0.091,f=-0.091) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 162:sc= -0.0224 (180deg=-0.293) USER MOD Single : A 18 SER OG : rot 180:sc= -0.695 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= 0.0432 K(o=0.043,f=-0.87) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.05 K(o=-1.1,f=-2.9) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= -4.44! C(o=-4.4!,f=-6.9!) USER MOD Single : A 39 TYR OH : rot 150:sc= -0.0496 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -1.26 X(o=-1.3,f=-1.2) USER MOD Single : A 53 HIS : no HD1:sc= -0.413 X(o=-0.41,f=-0.022) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 0.788 21.714 5.325 1.00 9.95 N ATOM 2 CA GLN A 1 0.879 20.860 4.108 1.00 9.43 C ATOM 3 C GLN A 1 1.422 19.473 4.450 1.00 8.37 C ATOM 4 O GLN A 1 2.635 19.260 4.487 1.00 8.33 O ATOM 5 CB GLN A 1 1.786 21.553 3.085 1.00 10.05 C ATOM 6 CG GLN A 1 1.669 20.983 1.678 1.00 10.75 C ATOM 7 CD GLN A 1 2.679 19.881 1.411 1.00 11.47 C ATOM 8 OE1 GLN A 1 3.863 20.149 1.210 1.00 11.85 O ATOM 9 NE2 GLN A 1 2.215 18.637 1.408 1.00 11.87 N ATOM 0 H1 GLN A 1 0.417 22.650 5.065 1.00 9.95 H new ATOM 0 H2 GLN A 1 0.151 21.268 6.015 1.00 9.95 H new ATOM 0 H3 GLN A 1 1.733 21.821 5.745 1.00 9.95 H new ATOM 0 HA GLN A 1 -0.118 20.727 3.688 1.00 9.43 H new ATOM 0 HB2 GLN A 1 1.543 22.615 3.058 1.00 10.05 H new ATOM 0 HB3 GLN A 1 2.821 21.471 3.416 1.00 10.05 H new ATOM 0 HG2 GLN A 1 0.662 20.592 1.530 1.00 10.75 H new ATOM 0 HG3 GLN A 1 1.810 21.784 0.952 1.00 10.75 H new ATOM 0 HE21 GLN A 1 1.225 18.462 1.580 1.00 11.87 H new ATOM 0 HE22 GLN A 1 2.849 17.857 1.234 1.00 11.87 H new ATOM 18 N SER A 2 0.511 18.534 4.705 1.00 7.75 N ATOM 19 CA SER A 2 0.887 17.164 5.045 1.00 6.89 C ATOM 20 C SER A 2 0.106 16.162 4.196 1.00 6.25 C ATOM 21 O SER A 2 -0.747 16.550 3.395 1.00 6.38 O ATOM 22 CB SER A 2 0.640 16.903 6.535 1.00 6.75 C ATOM 23 OG SER A 2 1.811 17.141 7.298 1.00 7.08 O ATOM 0 H SER A 2 -0.495 18.699 4.682 1.00 7.75 H new ATOM 0 HA SER A 2 1.949 17.036 4.835 1.00 6.89 H new ATOM 0 HB2 SER A 2 -0.166 17.545 6.891 1.00 6.75 H new ATOM 0 HB3 SER A 2 0.313 15.873 6.677 1.00 6.75 H new ATOM 0 HG SER A 2 1.625 16.969 8.245 1.00 7.08 H new ATOM 29 N LEU A 3 0.400 14.875 4.375 1.00 5.91 N ATOM 30 CA LEU A 3 -0.281 13.824 3.623 1.00 5.70 C ATOM 31 C LEU A 3 -1.647 13.518 4.236 1.00 4.82 C ATOM 32 O LEU A 3 -1.847 12.461 4.840 1.00 5.19 O ATOM 33 CB LEU A 3 0.578 12.555 3.577 1.00 6.47 C ATOM 34 CG LEU A 3 1.913 12.700 2.841 1.00 7.40 C ATOM 35 CD1 LEU A 3 3.033 13.034 3.817 1.00 8.18 C ATOM 36 CD2 LEU A 3 2.235 11.429 2.067 1.00 7.98 C ATOM 0 H LEU A 3 1.103 14.536 5.032 1.00 5.91 H new ATOM 0 HA LEU A 3 -0.434 14.179 2.604 1.00 5.70 H new ATOM 0 HB2 LEU A 3 0.778 12.233 4.599 1.00 6.47 H new ATOM 0 HB3 LEU A 3 0.002 11.762 3.100 1.00 6.47 H new ATOM 0 HG LEU A 3 1.826 13.522 2.131 1.00 7.40 H new ATOM 0 HD11 LEU A 3 3.972 13.133 3.273 1.00 8.18 H new ATOM 0 HD12 LEU A 3 2.807 13.972 4.323 1.00 8.18 H new ATOM 0 HD13 LEU A 3 3.123 12.236 4.555 1.00 8.18 H new ATOM 0 HD21 LEU A 3 3.187 11.549 1.550 1.00 7.98 H new ATOM 0 HD22 LEU A 3 2.301 10.589 2.758 1.00 7.98 H new ATOM 0 HD23 LEU A 3 1.448 11.238 1.338 1.00 7.98 H new ATOM 48 N ILE A 4 -2.585 14.452 4.077 1.00 3.99 N ATOM 49 CA ILE A 4 -3.934 14.284 4.611 1.00 3.40 C ATOM 50 C ILE A 4 -4.702 13.235 3.811 1.00 2.92 C ATOM 51 O ILE A 4 -5.250 12.289 4.376 1.00 3.39 O ATOM 52 CB ILE A 4 -4.723 15.614 4.599 1.00 3.32 C ATOM 53 CG1 ILE A 4 -3.884 16.749 5.201 1.00 3.06 C ATOM 54 CG2 ILE A 4 -6.038 15.464 5.356 1.00 3.49 C ATOM 55 CD1 ILE A 4 -3.528 17.833 4.204 1.00 3.12 C ATOM 0 H ILE A 4 -2.434 15.332 3.583 1.00 3.99 H new ATOM 0 HA ILE A 4 -3.831 13.953 5.644 1.00 3.40 H new ATOM 0 HB ILE A 4 -4.948 15.867 3.563 1.00 3.32 H new ATOM 0 HG12 ILE A 4 -4.433 17.195 6.030 1.00 3.06 H new ATOM 0 HG13 ILE A 4 -2.966 16.331 5.615 1.00 3.06 H new ATOM 0 HG21 ILE A 4 -6.579 16.410 5.337 1.00 3.49 H new ATOM 0 HG22 ILE A 4 -6.643 14.690 4.884 1.00 3.49 H new ATOM 0 HG23 ILE A 4 -5.833 15.184 6.389 1.00 3.49 H new ATOM 0 HD11 ILE A 4 -2.935 18.602 4.699 1.00 3.12 H new ATOM 0 HD12 ILE A 4 -2.952 17.400 3.386 1.00 3.12 H new ATOM 0 HD13 ILE A 4 -4.441 18.278 3.808 1.00 3.12 H new ATOM 67 N ASP A 5 -4.726 13.406 2.489 1.00 2.57 N ATOM 68 CA ASP A 5 -5.414 12.470 1.605 1.00 2.62 C ATOM 69 C ASP A 5 -4.590 12.197 0.344 1.00 2.12 C ATOM 70 O ASP A 5 -5.145 11.911 -0.720 1.00 2.65 O ATOM 71 CB ASP A 5 -6.795 13.010 1.228 1.00 3.35 C ATOM 72 CG ASP A 5 -7.866 11.940 1.296 1.00 4.28 C ATOM 73 OD1 ASP A 5 -8.413 11.717 2.396 1.00 4.80 O ATOM 74 OD2 ASP A 5 -8.155 11.323 0.250 1.00 4.85 O ATOM 0 H ASP A 5 -4.276 14.185 2.008 1.00 2.57 H new ATOM 0 HA ASP A 5 -5.537 11.529 2.141 1.00 2.62 H new ATOM 0 HB2 ASP A 5 -7.058 13.828 1.898 1.00 3.35 H new ATOM 0 HB3 ASP A 5 -6.759 13.422 0.220 1.00 3.35 H new ATOM 79 N GLU A 6 -3.265 12.277 0.470 1.00 1.83 N ATOM 80 CA GLU A 6 -2.371 12.032 -0.656 1.00 2.10 C ATOM 81 C GLU A 6 -2.209 10.533 -0.893 1.00 2.06 C ATOM 82 O GLU A 6 -1.575 9.835 -0.100 1.00 2.67 O ATOM 83 CB GLU A 6 -1.007 12.682 -0.403 1.00 2.65 C ATOM 84 CG GLU A 6 -0.059 12.597 -1.588 1.00 3.30 C ATOM 85 CD GLU A 6 0.468 13.954 -2.013 1.00 3.84 C ATOM 86 OE1 GLU A 6 1.253 14.555 -1.250 1.00 4.23 O ATOM 87 OE2 GLU A 6 0.093 14.418 -3.111 1.00 4.31 O ATOM 0 H GLU A 6 -2.790 12.510 1.342 1.00 1.83 H new ATOM 0 HA GLU A 6 -2.809 12.477 -1.549 1.00 2.10 H new ATOM 0 HB2 GLU A 6 -1.157 13.730 -0.144 1.00 2.65 H new ATOM 0 HB3 GLU A 6 -0.541 12.204 0.459 1.00 2.65 H new ATOM 0 HG2 GLU A 6 0.780 11.950 -1.332 1.00 3.30 H new ATOM 0 HG3 GLU A 6 -0.575 12.132 -2.428 1.00 3.30 H new ATOM 94 N ASP A 7 -2.802 10.047 -1.986 1.00 1.91 N ATOM 95 CA ASP A 7 -2.744 8.626 -2.338 1.00 1.97 C ATOM 96 C ASP A 7 -3.326 7.760 -1.218 1.00 1.69 C ATOM 97 O ASP A 7 -2.835 6.661 -0.949 1.00 2.08 O ATOM 98 CB ASP A 7 -1.304 8.202 -2.639 1.00 2.51 C ATOM 99 CG ASP A 7 -0.730 8.907 -3.852 1.00 3.25 C ATOM 100 OD1 ASP A 7 -0.151 10.001 -3.686 1.00 3.81 O ATOM 101 OD2 ASP A 7 -0.861 8.365 -4.970 1.00 3.71 O ATOM 0 H ASP A 7 -3.330 10.619 -2.645 1.00 1.91 H new ATOM 0 HA ASP A 7 -3.346 8.479 -3.235 1.00 1.97 H new ATOM 0 HB2 ASP A 7 -0.678 8.412 -1.771 1.00 2.51 H new ATOM 0 HB3 ASP A 7 -1.273 7.125 -2.801 1.00 2.51 H new ATOM 106 N ALA A 8 -4.377 8.262 -0.568 1.00 1.36 N ATOM 107 CA ALA A 8 -5.027 7.537 0.522 1.00 1.52 C ATOM 108 C ALA A 8 -6.275 6.794 0.036 1.00 1.56 C ATOM 109 O ALA A 8 -7.225 6.593 0.797 1.00 1.92 O ATOM 110 CB ALA A 8 -5.380 8.498 1.649 1.00 1.86 C ATOM 0 H ALA A 8 -4.796 9.168 -0.778 1.00 1.36 H new ATOM 0 HA ALA A 8 -4.327 6.790 0.897 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -5.864 7.949 2.457 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -4.471 8.969 2.024 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.058 9.265 1.274 1.00 1.86 H new ATOM 116 N VAL A 9 -6.264 6.385 -1.232 1.00 1.42 N ATOM 117 CA VAL A 9 -7.387 5.664 -1.820 1.00 1.48 C ATOM 118 C VAL A 9 -6.899 4.475 -2.643 1.00 1.38 C ATOM 119 O VAL A 9 -5.888 4.568 -3.340 1.00 1.50 O ATOM 120 CB VAL A 9 -8.242 6.583 -2.720 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.024 7.578 -1.875 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.374 7.311 -3.739 1.00 1.71 C ATOM 0 H VAL A 9 -5.486 6.543 -1.872 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.003 5.308 -0.994 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.950 5.959 -3.265 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.621 8.218 -2.525 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.682 7.039 -1.193 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.330 8.192 -1.300 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -8.001 7.951 -4.360 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.636 7.921 -3.218 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -6.864 6.582 -4.369 1.00 1.71 H new ATOM 132 N CYS A 10 -7.621 3.357 -2.554 1.00 1.22 N ATOM 133 CA CYS A 10 -7.256 2.150 -3.293 1.00 1.15 C ATOM 134 C CYS A 10 -7.331 2.389 -4.803 1.00 1.28 C ATOM 135 O CYS A 10 -8.083 3.244 -5.268 1.00 1.45 O ATOM 136 CB CYS A 10 -8.165 0.985 -2.888 1.00 1.07 C ATOM 137 SG CYS A 10 -7.906 -0.537 -3.857 1.00 1.15 S ATOM 0 H CYS A 10 -8.459 3.263 -1.980 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.226 1.894 -3.043 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.004 0.763 -1.833 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.204 1.296 -2.993 1.00 1.07 H new ATOM 142 N SER A 11 -6.538 1.631 -5.560 1.00 1.24 N ATOM 143 CA SER A 11 -6.501 1.761 -7.016 1.00 1.40 C ATOM 144 C SER A 11 -7.155 0.563 -7.709 1.00 1.40 C ATOM 145 O SER A 11 -7.674 0.697 -8.819 1.00 1.56 O ATOM 146 CB SER A 11 -5.056 1.907 -7.497 1.00 1.47 C ATOM 147 OG SER A 11 -4.328 0.704 -7.308 1.00 1.98 O ATOM 0 H SER A 11 -5.911 0.918 -5.187 1.00 1.24 H new ATOM 0 HA SER A 11 -7.067 2.654 -7.279 1.00 1.40 H new ATOM 0 HB2 SER A 11 -5.047 2.178 -8.553 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.570 2.718 -6.955 1.00 1.47 H new ATOM 0 HG SER A 11 -3.409 0.825 -7.625 1.00 1.98 H new ATOM 153 N ILE A 12 -7.130 -0.604 -7.060 1.00 1.28 N ATOM 154 CA ILE A 12 -7.721 -1.808 -7.631 1.00 1.31 C ATOM 155 C ILE A 12 -9.238 -1.684 -7.716 1.00 1.40 C ATOM 156 O ILE A 12 -9.859 -2.171 -8.662 1.00 1.61 O ATOM 157 CB ILE A 12 -7.368 -3.059 -6.794 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.902 -3.450 -7.005 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.296 -4.222 -7.144 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.970 -2.917 -5.935 1.00 1.25 C ATOM 0 H ILE A 12 -6.707 -0.736 -6.141 1.00 1.28 H new ATOM 0 HA ILE A 12 -7.308 -1.920 -8.634 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.509 -2.819 -5.740 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.825 -4.537 -7.033 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.573 -3.082 -7.977 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -8.031 -5.092 -6.544 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.328 -3.939 -6.937 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.192 -4.465 -8.201 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.950 -3.234 -6.151 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -5.017 -1.828 -5.921 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.273 -3.305 -4.963 1.00 1.25 H new ATOM 172 N CYS A 13 -9.829 -1.054 -6.704 1.00 1.32 N ATOM 173 CA CYS A 13 -11.274 -0.892 -6.641 1.00 1.45 C ATOM 174 C CYS A 13 -11.698 0.569 -6.430 1.00 1.60 C ATOM 175 O CYS A 13 -12.892 0.874 -6.447 1.00 1.99 O ATOM 176 CB CYS A 13 -11.816 -1.774 -5.518 1.00 1.73 C ATOM 177 SG CYS A 13 -11.632 -1.064 -3.848 1.00 1.95 S ATOM 0 H CYS A 13 -9.326 -0.647 -5.916 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.693 -1.196 -7.600 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.873 -1.968 -5.703 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.305 -2.736 -5.549 1.00 1.73 H new ATOM 182 N MET A 14 -10.728 1.469 -6.236 1.00 1.69 N ATOM 183 CA MET A 14 -11.018 2.888 -6.025 1.00 2.17 C ATOM 184 C MET A 14 -11.892 3.098 -4.787 1.00 2.06 C ATOM 185 O MET A 14 -13.086 3.387 -4.896 1.00 2.62 O ATOM 186 CB MET A 14 -11.699 3.490 -7.260 1.00 2.86 C ATOM 187 CG MET A 14 -11.569 5.003 -7.345 1.00 3.62 C ATOM 188 SD MET A 14 -12.783 5.747 -8.453 1.00 4.59 S ATOM 189 CE MET A 14 -14.275 5.595 -7.473 1.00 5.20 C ATOM 0 H MET A 14 -9.735 1.238 -6.221 1.00 1.69 H new ATOM 0 HA MET A 14 -10.069 3.399 -5.862 1.00 2.17 H new ATOM 0 HB2 MET A 14 -11.268 3.045 -8.157 1.00 2.86 H new ATOM 0 HB3 MET A 14 -12.756 3.224 -7.249 1.00 2.86 H new ATOM 0 HG2 MET A 14 -11.684 5.430 -6.349 1.00 3.62 H new ATOM 0 HG3 MET A 14 -10.566 5.258 -7.688 1.00 3.62 H new ATOM 0 HE1 MET A 14 -15.035 6.275 -7.859 1.00 5.20 H new ATOM 0 HE2 MET A 14 -14.643 4.571 -7.528 1.00 5.20 H new ATOM 0 HE3 MET A 14 -14.056 5.847 -6.435 1.00 5.20 H new ATOM 199 N ASP A 15 -11.286 2.955 -3.611 1.00 1.75 N ATOM 200 CA ASP A 15 -12.001 3.130 -2.351 1.00 1.84 C ATOM 201 C ASP A 15 -11.027 3.379 -1.203 1.00 1.75 C ATOM 202 O ASP A 15 -10.102 2.596 -0.981 1.00 2.34 O ATOM 203 CB ASP A 15 -12.860 1.899 -2.043 1.00 2.15 C ATOM 204 CG ASP A 15 -14.182 2.259 -1.388 1.00 2.58 C ATOM 205 OD1 ASP A 15 -14.215 3.228 -0.599 1.00 3.12 O ATOM 206 OD2 ASP A 15 -15.185 1.568 -1.662 1.00 2.91 O ATOM 0 H ASP A 15 -10.300 2.718 -3.505 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.650 3.999 -2.454 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -13.053 1.355 -2.967 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.305 1.228 -1.388 1.00 2.15 H new ATOM 211 N GLY A 16 -11.244 4.471 -0.476 1.00 1.75 N ATOM 212 CA GLY A 16 -10.382 4.807 0.643 1.00 1.76 C ATOM 213 C GLY A 16 -10.970 4.379 1.975 1.00 1.79 C ATOM 214 O GLY A 16 -11.111 5.196 2.884 1.00 2.31 O ATOM 0 H GLY A 16 -12.004 5.131 -0.643 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.412 4.329 0.507 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.209 5.883 0.654 1.00 1.76 H new ATOM 218 N GLU A 17 -11.315 3.096 2.092 1.00 1.63 N ATOM 219 CA GLU A 17 -11.894 2.568 3.326 1.00 1.86 C ATOM 220 C GLU A 17 -11.201 1.277 3.754 1.00 2.02 C ATOM 221 O GLU A 17 -11.142 0.308 2.994 1.00 2.77 O ATOM 222 CB GLU A 17 -13.399 2.332 3.155 1.00 2.00 C ATOM 223 CG GLU A 17 -13.752 1.389 2.012 1.00 2.22 C ATOM 224 CD GLU A 17 -14.298 0.052 2.484 1.00 2.84 C ATOM 225 OE1 GLU A 17 -15.099 0.038 3.442 1.00 3.24 O ATOM 226 OE2 GLU A 17 -13.925 -0.983 1.891 1.00 3.35 O ATOM 0 H GLU A 17 -11.204 2.406 1.349 1.00 1.63 H new ATOM 0 HA GLU A 17 -11.741 3.309 4.110 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -13.801 1.927 4.084 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -13.890 3.291 2.986 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.490 1.869 1.369 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -12.864 1.217 1.404 1.00 2.22 H new ATOM 233 N SER A 18 -10.675 1.278 4.977 1.00 1.91 N ATOM 234 CA SER A 18 -9.980 0.116 5.523 1.00 2.27 C ATOM 235 C SER A 18 -10.916 -0.732 6.383 1.00 2.49 C ATOM 236 O SER A 18 -11.644 -0.206 7.228 1.00 3.16 O ATOM 237 CB SER A 18 -8.771 0.557 6.359 1.00 2.71 C ATOM 238 OG SER A 18 -8.510 1.943 6.201 1.00 3.39 O ATOM 0 H SER A 18 -10.718 2.076 5.611 1.00 1.91 H new ATOM 0 HA SER A 18 -9.636 -0.488 4.684 1.00 2.27 H new ATOM 0 HB2 SER A 18 -8.954 0.337 7.411 1.00 2.71 H new ATOM 0 HB3 SER A 18 -7.893 -0.016 6.062 1.00 2.71 H new ATOM 0 HG SER A 18 -7.736 2.194 6.747 1.00 3.39 H new ATOM 244 N GLN A 19 -10.888 -2.045 6.164 1.00 2.13 N ATOM 245 CA GLN A 19 -11.731 -2.973 6.920 1.00 2.49 C ATOM 246 C GLN A 19 -11.111 -4.372 6.955 1.00 2.28 C ATOM 247 O GLN A 19 -10.213 -4.677 6.172 1.00 2.07 O ATOM 248 CB GLN A 19 -13.132 -3.037 6.306 1.00 2.82 C ATOM 249 CG GLN A 19 -14.243 -3.133 7.338 1.00 3.40 C ATOM 250 CD GLN A 19 -15.381 -2.168 7.064 1.00 4.01 C ATOM 251 OE1 GLN A 19 -16.321 -2.489 6.339 1.00 4.50 O ATOM 252 NE2 GLN A 19 -15.299 -0.976 7.646 1.00 4.46 N ATOM 0 H GLN A 19 -10.290 -2.492 5.469 1.00 2.13 H new ATOM 0 HA GLN A 19 -11.806 -2.605 7.943 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.292 -2.150 5.693 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.189 -3.899 5.641 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.631 -4.151 7.354 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -13.832 -2.933 8.328 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -14.501 -0.752 8.240 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -16.035 -0.285 7.499 1.00 4.46 H new ATOM 261 N ASN A 20 -11.595 -5.218 7.868 1.00 2.65 N ATOM 262 CA ASN A 20 -11.086 -6.589 8.003 1.00 2.67 C ATOM 263 C ASN A 20 -11.159 -7.337 6.674 1.00 2.02 C ATOM 264 O ASN A 20 -10.209 -8.016 6.284 1.00 2.36 O ATOM 265 CB ASN A 20 -11.875 -7.355 9.067 1.00 3.28 C ATOM 266 CG ASN A 20 -11.922 -6.628 10.399 1.00 4.11 C ATOM 267 OD1 ASN A 20 -12.723 -5.714 10.589 1.00 4.65 O ATOM 268 ND2 ASN A 20 -11.060 -7.030 11.325 1.00 4.67 N ATOM 0 H ASN A 20 -12.338 -4.980 8.525 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.042 -6.524 8.309 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -12.892 -7.519 8.711 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -11.425 -8.338 9.210 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -11.044 -6.576 12.238 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -10.413 -7.793 11.123 1.00 4.67 H new ATOM 275 N SER A 21 -12.291 -7.206 5.983 1.00 1.75 N ATOM 276 CA SER A 21 -12.482 -7.865 4.693 1.00 1.96 C ATOM 277 C SER A 21 -11.481 -7.340 3.661 1.00 1.96 C ATOM 278 O SER A 21 -11.016 -8.088 2.801 1.00 2.67 O ATOM 279 CB SER A 21 -13.913 -7.658 4.190 1.00 2.65 C ATOM 280 OG SER A 21 -14.811 -8.553 4.824 1.00 3.14 O ATOM 0 H SER A 21 -13.088 -6.651 6.295 1.00 1.75 H new ATOM 0 HA SER A 21 -12.310 -8.932 4.831 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.224 -6.631 4.380 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.948 -7.807 3.111 1.00 2.65 H new ATOM 0 HG SER A 21 -15.718 -8.400 4.487 1.00 3.14 H new ATOM 286 N ASN A 22 -11.156 -6.049 3.757 1.00 1.45 N ATOM 287 CA ASN A 22 -10.209 -5.414 2.841 1.00 1.59 C ATOM 288 C ASN A 22 -9.495 -4.249 3.524 1.00 1.50 C ATOM 289 O ASN A 22 -9.975 -3.113 3.485 1.00 1.99 O ATOM 290 CB ASN A 22 -10.930 -4.903 1.588 1.00 2.13 C ATOM 291 CG ASN A 22 -11.436 -6.026 0.703 1.00 2.62 C ATOM 292 OD1 ASN A 22 -10.651 -6.733 0.071 1.00 3.11 O ATOM 293 ND2 ASN A 22 -12.753 -6.190 0.647 1.00 3.14 N ATOM 0 H ASN A 22 -11.538 -5.421 4.464 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.473 -6.163 2.551 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -11.770 -4.276 1.888 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.250 -4.273 1.015 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -13.151 -6.925 0.063 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -13.366 -5.580 1.188 1.00 3.14 H new ATOM 300 N VAL A 23 -8.354 -4.526 4.153 1.00 1.22 N ATOM 301 CA VAL A 23 -7.597 -3.479 4.837 1.00 1.33 C ATOM 302 C VAL A 23 -6.713 -2.722 3.852 1.00 1.18 C ATOM 303 O VAL A 23 -5.760 -3.278 3.304 1.00 1.44 O ATOM 304 CB VAL A 23 -6.718 -4.028 5.986 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.567 -4.337 7.209 1.00 1.78 C ATOM 306 CG2 VAL A 23 -5.939 -5.258 5.545 1.00 1.50 C ATOM 0 H VAL A 23 -7.937 -5.456 4.203 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.335 -2.806 5.272 1.00 1.33 H new ATOM 0 HB VAL A 23 -5.996 -3.256 6.254 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -6.931 -4.722 8.006 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.062 -3.427 7.548 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.318 -5.084 6.951 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.331 -5.620 6.374 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.635 -6.038 5.237 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.292 -4.998 4.707 1.00 1.50 H new ATOM 316 N ILE A 24 -7.043 -1.451 3.629 1.00 0.95 N ATOM 317 CA ILE A 24 -6.285 -0.613 2.710 1.00 0.84 C ATOM 318 C ILE A 24 -4.914 -0.274 3.300 1.00 0.93 C ATOM 319 O ILE A 24 -4.779 0.632 4.125 1.00 1.20 O ATOM 320 CB ILE A 24 -7.059 0.678 2.352 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.326 1.455 1.258 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.276 1.552 3.582 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.241 2.319 0.419 1.00 1.07 C ATOM 0 H ILE A 24 -7.832 -0.981 4.074 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.138 -1.177 1.789 1.00 0.84 H new ATOM 0 HB ILE A 24 -8.040 0.389 1.974 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.565 2.085 1.718 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.807 0.751 0.608 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.822 2.451 3.298 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.850 0.998 4.325 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.311 1.832 4.004 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.655 2.842 -0.337 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.987 1.692 -0.069 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.741 3.047 1.058 1.00 1.07 H new ATOM 335 N LEU A 25 -3.900 -1.030 2.884 1.00 0.83 N ATOM 336 CA LEU A 25 -2.539 -0.835 3.378 1.00 0.96 C ATOM 337 C LEU A 25 -1.822 0.277 2.622 1.00 0.97 C ATOM 338 O LEU A 25 -2.091 0.515 1.442 1.00 0.91 O ATOM 339 CB LEU A 25 -1.734 -2.135 3.266 1.00 1.00 C ATOM 340 CG LEU A 25 -2.513 -3.414 3.585 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.614 -4.634 3.444 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.103 -3.342 4.986 1.00 2.07 C ATOM 0 H LEU A 25 -3.996 -1.785 2.205 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.613 -0.544 4.426 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.339 -2.213 2.253 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -0.878 -2.073 3.938 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.332 -3.507 2.872 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.184 -5.534 3.674 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.239 -4.693 2.422 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -0.775 -4.549 4.134 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.653 -4.259 5.197 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.300 -3.226 5.714 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.779 -2.490 5.053 1.00 2.07 H new ATOM 354 N PHE A 26 -0.904 0.948 3.314 1.00 1.12 N ATOM 355 CA PHE A 26 -0.134 2.036 2.723 1.00 1.20 C ATOM 356 C PHE A 26 1.299 1.595 2.440 1.00 1.32 C ATOM 357 O PHE A 26 1.832 0.718 3.120 1.00 1.44 O ATOM 358 CB PHE A 26 -0.125 3.246 3.658 1.00 1.34 C ATOM 359 CG PHE A 26 -1.286 4.180 3.455 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.588 3.703 3.447 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.072 5.538 3.277 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.654 4.564 3.267 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.133 6.402 3.094 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.425 5.915 3.091 1.00 1.79 C ATOM 0 H PHE A 26 -0.676 0.755 4.289 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.607 2.313 1.781 1.00 1.20 H new ATOM 0 HB2 PHE A 26 -0.129 2.896 4.690 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.803 3.799 3.513 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.771 2.647 3.583 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.064 5.925 3.282 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.664 4.181 3.264 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -1.953 7.458 2.953 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.256 6.590 2.951 1.00 1.79 H new ATOM 374 N CYS A 27 1.920 2.211 1.432 1.00 1.41 N ATOM 375 CA CYS A 27 3.298 1.877 1.061 1.00 1.61 C ATOM 376 C CYS A 27 4.275 2.230 2.185 1.00 1.74 C ATOM 377 O CYS A 27 3.872 2.596 3.291 1.00 1.77 O ATOM 378 CB CYS A 27 3.697 2.654 -0.199 1.00 1.85 C ATOM 379 SG CYS A 27 3.630 1.701 -1.746 1.00 2.57 S ATOM 0 H CYS A 27 1.494 2.940 0.860 1.00 1.41 H new ATOM 0 HA CYS A 27 3.344 0.804 0.877 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.042 3.520 -0.295 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.710 3.033 -0.068 1.00 1.85 H new ATOM 384 N ASP A 28 5.565 2.141 1.873 1.00 1.97 N ATOM 385 CA ASP A 28 6.622 2.470 2.822 1.00 2.26 C ATOM 386 C ASP A 28 7.482 3.633 2.304 1.00 1.98 C ATOM 387 O ASP A 28 8.284 4.200 3.049 1.00 2.42 O ATOM 388 CB ASP A 28 7.492 1.236 3.079 1.00 2.91 C ATOM 389 CG ASP A 28 8.301 1.327 4.361 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.814 1.939 5.337 1.00 4.25 O ATOM 391 OD2 ASP A 28 9.418 0.774 4.393 1.00 4.50 O ATOM 0 H ASP A 28 5.905 1.840 0.960 1.00 1.97 H new ATOM 0 HA ASP A 28 6.162 2.783 3.759 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.854 0.353 3.122 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.171 1.098 2.238 1.00 2.91 H new ATOM 396 N MET A 29 7.316 3.972 1.018 1.00 1.83 N ATOM 397 CA MET A 29 8.078 5.049 0.389 1.00 2.30 C ATOM 398 C MET A 29 7.157 6.006 -0.381 1.00 2.71 C ATOM 399 O MET A 29 7.257 7.225 -0.236 1.00 3.26 O ATOM 400 CB MET A 29 9.120 4.441 -0.561 1.00 2.40 C ATOM 401 CG MET A 29 9.793 5.449 -1.482 1.00 2.84 C ATOM 402 SD MET A 29 11.564 5.607 -1.173 1.00 3.41 S ATOM 403 CE MET A 29 12.241 4.712 -2.571 1.00 3.85 C ATOM 0 H MET A 29 6.655 3.510 0.393 1.00 1.83 H new ATOM 0 HA MET A 29 8.578 5.624 1.168 1.00 2.30 H new ATOM 0 HB2 MET A 29 9.886 3.940 0.031 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.637 3.677 -1.170 1.00 2.40 H new ATOM 0 HG2 MET A 29 9.635 5.149 -2.518 1.00 2.84 H new ATOM 0 HG3 MET A 29 9.319 6.422 -1.356 1.00 2.84 H new ATOM 0 HE1 MET A 29 13.330 4.723 -2.518 1.00 3.85 H new ATOM 0 HE2 MET A 29 11.887 3.681 -2.549 1.00 3.85 H new ATOM 0 HE3 MET A 29 11.918 5.187 -3.498 1.00 3.85 H new ATOM 413 N CYS A 30 6.272 5.440 -1.207 1.00 2.69 N ATOM 414 CA CYS A 30 5.336 6.236 -2.017 1.00 3.19 C ATOM 415 C CYS A 30 4.118 6.677 -1.209 1.00 2.97 C ATOM 416 O CYS A 30 3.496 7.692 -1.526 1.00 3.58 O ATOM 417 CB CYS A 30 4.860 5.436 -3.235 1.00 4.05 C ATOM 418 SG CYS A 30 6.043 4.183 -3.821 1.00 5.06 S ATOM 0 H CYS A 30 6.182 4.432 -1.335 1.00 2.69 H new ATOM 0 HA CYS A 30 5.878 7.124 -2.344 1.00 3.19 H new ATOM 0 HB2 CYS A 30 3.921 4.943 -2.986 1.00 4.05 H new ATOM 0 HB3 CYS A 30 4.650 6.129 -4.050 1.00 4.05 H new ATOM 423 N ASN A 31 3.767 5.888 -0.194 1.00 2.45 N ATOM 424 CA ASN A 31 2.607 6.159 0.653 1.00 2.64 C ATOM 425 C ASN A 31 1.307 5.815 -0.082 1.00 2.09 C ATOM 426 O ASN A 31 0.225 6.251 0.317 1.00 2.28 O ATOM 427 CB ASN A 31 2.591 7.619 1.127 1.00 3.36 C ATOM 428 CG ASN A 31 3.379 7.814 2.409 1.00 4.18 C ATOM 429 OD1 ASN A 31 4.589 8.040 2.378 1.00 4.78 O ATOM 430 ND2 ASN A 31 2.697 7.727 3.546 1.00 4.65 N ATOM 0 H ASN A 31 4.278 5.044 0.064 1.00 2.45 H new ATOM 0 HA ASN A 31 2.684 5.523 1.535 1.00 2.64 H new ATOM 0 HB2 ASN A 31 3.006 8.257 0.347 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.560 7.937 1.284 1.00 3.36 H new ATOM 0 HD21 ASN A 31 3.176 7.849 4.438 1.00 4.65 H new ATOM 0 HD22 ASN A 31 1.695 7.538 3.526 1.00 4.65 H new ATOM 437 N LEU A 32 1.422 5.013 -1.149 1.00 1.69 N ATOM 438 CA LEU A 32 0.264 4.595 -1.928 1.00 1.44 C ATOM 439 C LEU A 32 -0.709 3.806 -1.052 1.00 1.30 C ATOM 440 O LEU A 32 -0.364 3.414 0.062 1.00 1.46 O ATOM 441 CB LEU A 32 0.718 3.740 -3.114 1.00 1.76 C ATOM 442 CG LEU A 32 -0.232 3.725 -4.313 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.518 4.067 -5.593 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.911 2.369 -4.434 1.00 2.03 C ATOM 0 H LEU A 32 2.310 4.644 -1.488 1.00 1.69 H new ATOM 0 HA LEU A 32 -0.248 5.481 -2.303 1.00 1.44 H new ATOM 0 HB2 LEU A 32 1.692 4.099 -3.448 1.00 1.76 H new ATOM 0 HB3 LEU A 32 0.857 2.715 -2.769 1.00 1.76 H new ATOM 0 HG LEU A 32 -1.001 4.482 -4.156 1.00 1.62 H new ATOM 0 HD11 LEU A 32 -0.174 4.051 -6.435 1.00 2.10 H new ATOM 0 HD12 LEU A 32 0.958 5.060 -5.503 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.308 3.334 -5.759 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.584 2.374 -5.292 1.00 2.03 H new ATOM 0 HD22 LEU A 32 -0.156 1.595 -4.570 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.481 2.165 -3.527 1.00 2.03 H new ATOM 456 N ALA A 33 -1.922 3.576 -1.550 1.00 1.17 N ATOM 457 CA ALA A 33 -2.924 2.837 -0.789 1.00 1.05 C ATOM 458 C ALA A 33 -3.668 1.827 -1.659 1.00 0.96 C ATOM 459 O ALA A 33 -4.215 2.181 -2.702 1.00 1.10 O ATOM 460 CB ALA A 33 -3.909 3.801 -0.144 1.00 1.13 C ATOM 0 H ALA A 33 -2.232 3.888 -2.470 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.402 2.280 -0.011 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.652 3.238 0.421 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.374 4.472 0.528 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.408 4.384 -0.918 1.00 1.13 H new ATOM 466 N VAL A 34 -3.699 0.573 -1.203 1.00 0.82 N ATOM 467 CA VAL A 34 -4.395 -0.504 -1.913 1.00 0.77 C ATOM 468 C VAL A 34 -4.705 -1.652 -0.959 1.00 0.66 C ATOM 469 O VAL A 34 -3.850 -2.058 -0.170 1.00 0.62 O ATOM 470 CB VAL A 34 -3.579 -1.068 -3.104 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.502 -0.066 -4.245 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.183 -1.488 -2.666 1.00 0.76 C ATOM 0 H VAL A 34 -3.247 0.276 -0.338 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.312 -0.065 -2.306 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.102 -1.953 -3.466 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -2.923 -0.492 -5.065 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.508 0.166 -4.594 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.019 0.847 -3.896 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.635 -1.879 -3.523 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.654 -0.626 -2.260 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.259 -2.260 -1.900 1.00 0.76 H new ATOM 482 N HIS A 35 -5.920 -2.187 -1.037 1.00 0.69 N ATOM 483 CA HIS A 35 -6.300 -3.301 -0.175 1.00 0.66 C ATOM 484 C HIS A 35 -5.460 -4.528 -0.513 1.00 0.59 C ATOM 485 O HIS A 35 -5.339 -4.901 -1.681 1.00 0.67 O ATOM 486 CB HIS A 35 -7.789 -3.641 -0.317 1.00 0.77 C ATOM 487 CG HIS A 35 -8.710 -2.471 -0.141 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.344 -1.895 -1.214 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.079 -1.823 0.991 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.081 -0.916 -0.721 1.00 1.55 C ATOM 491 NE2 HIS A 35 -9.953 -0.837 0.613 1.00 1.49 N ATOM 0 H HIS A 35 -6.648 -1.873 -1.678 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.118 -3.001 0.857 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.958 -4.076 -1.302 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.047 -4.405 0.417 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.749 -2.041 1.996 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.705 -0.264 -1.314 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.418 -0.170 1.229 1.00 1.49 H new ATOM 499 N GLN A 36 -4.879 -5.152 0.509 1.00 0.62 N ATOM 500 CA GLN A 36 -4.049 -6.343 0.306 1.00 0.70 C ATOM 501 C GLN A 36 -4.840 -7.468 -0.370 1.00 0.75 C ATOM 502 O GLN A 36 -4.253 -8.363 -0.974 1.00 0.89 O ATOM 503 CB GLN A 36 -3.461 -6.839 1.635 1.00 0.86 C ATOM 504 CG GLN A 36 -4.425 -6.769 2.812 1.00 0.88 C ATOM 505 CD GLN A 36 -4.754 -8.133 3.389 1.00 0.98 C ATOM 506 OE1 GLN A 36 -4.056 -9.114 3.135 1.00 1.59 O ATOM 507 NE2 GLN A 36 -5.825 -8.199 4.168 1.00 0.99 N ATOM 0 H GLN A 36 -4.965 -4.857 1.482 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.230 -6.056 -0.353 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.132 -7.871 1.511 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.576 -6.248 1.870 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -3.991 -6.145 3.593 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.347 -6.284 2.491 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.375 -7.360 4.351 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.099 -9.089 4.584 1.00 0.99 H new ATOM 516 N GLU A 37 -6.172 -7.399 -0.297 1.00 0.74 N ATOM 517 CA GLU A 37 -7.033 -8.395 -0.933 1.00 0.87 C ATOM 518 C GLU A 37 -7.335 -7.969 -2.363 1.00 0.92 C ATOM 519 O GLU A 37 -7.659 -8.791 -3.223 1.00 1.09 O ATOM 520 CB GLU A 37 -8.336 -8.568 -0.149 1.00 0.93 C ATOM 521 CG GLU A 37 -8.535 -9.974 0.397 1.00 1.48 C ATOM 522 CD GLU A 37 -8.602 -10.012 1.912 1.00 1.94 C ATOM 523 OE1 GLU A 37 -7.672 -9.495 2.561 1.00 2.46 O ATOM 524 OE2 GLU A 37 -9.585 -10.558 2.450 1.00 2.59 O ATOM 0 H GLU A 37 -6.676 -6.663 0.197 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.513 -9.353 -0.942 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.349 -7.860 0.680 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.176 -8.316 -0.796 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -9.454 -10.391 -0.013 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -7.717 -10.610 0.058 1.00 1.48 H new ATOM 531 N CYS A 38 -7.214 -6.667 -2.601 1.00 0.83 N ATOM 532 CA CYS A 38 -7.450 -6.083 -3.901 1.00 0.95 C ATOM 533 C CYS A 38 -6.261 -6.342 -4.814 1.00 1.02 C ATOM 534 O CYS A 38 -6.422 -6.697 -5.982 1.00 1.19 O ATOM 535 CB CYS A 38 -7.657 -4.580 -3.737 1.00 0.94 C ATOM 536 SG CYS A 38 -9.330 -3.994 -4.151 1.00 1.48 S ATOM 0 H CYS A 38 -6.947 -5.989 -1.887 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.337 -6.533 -4.347 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.436 -4.307 -2.705 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.937 -4.057 -4.367 1.00 0.94 H new ATOM 541 N TYR A 39 -5.062 -6.152 -4.268 1.00 0.92 N ATOM 542 CA TYR A 39 -3.836 -6.353 -5.031 1.00 1.03 C ATOM 543 C TYR A 39 -3.563 -7.838 -5.272 1.00 1.18 C ATOM 544 O TYR A 39 -3.133 -8.226 -6.360 1.00 1.37 O ATOM 545 CB TYR A 39 -2.645 -5.715 -4.309 1.00 0.96 C ATOM 546 CG TYR A 39 -1.562 -5.225 -5.245 1.00 1.12 C ATOM 547 CD1 TYR A 39 -0.688 -6.118 -5.856 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.413 -3.871 -5.518 1.00 1.53 C ATOM 549 CE1 TYR A 39 0.303 -5.673 -6.711 1.00 1.87 C ATOM 550 CE2 TYR A 39 -0.425 -3.420 -6.371 1.00 1.72 C ATOM 551 CZ TYR A 39 0.430 -4.324 -6.964 1.00 1.59 C ATOM 552 OH TYR A 39 1.417 -3.877 -7.813 1.00 1.87 O ATOM 0 H TYR A 39 -4.915 -5.860 -3.302 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.969 -5.871 -5.999 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -3.001 -4.878 -3.708 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.216 -6.442 -3.620 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -0.785 -7.176 -5.659 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.081 -3.159 -5.055 1.00 1.53 H new ATOM 0 HE1 TYR A 39 0.974 -6.379 -7.178 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.323 -2.364 -6.573 1.00 1.72 H new ATOM 0 HH TYR A 39 1.118 -3.057 -8.259 1.00 1.87 H new ATOM 562 N GLY A 40 -3.814 -8.663 -4.256 1.00 1.18 N ATOM 563 CA GLY A 40 -3.590 -10.094 -4.380 1.00 1.43 C ATOM 564 C GLY A 40 -2.605 -10.624 -3.350 1.00 1.35 C ATOM 565 O GLY A 40 -1.735 -11.435 -3.673 1.00 1.68 O ATOM 0 H GLY A 40 -4.169 -8.364 -3.348 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.540 -10.617 -4.271 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.217 -10.314 -5.380 1.00 1.43 H new ATOM 569 N VAL A 41 -2.746 -10.165 -2.109 1.00 1.19 N ATOM 570 CA VAL A 41 -1.871 -10.589 -1.021 1.00 1.17 C ATOM 571 C VAL A 41 -2.665 -11.365 0.029 1.00 1.34 C ATOM 572 O VAL A 41 -3.772 -10.966 0.393 1.00 1.45 O ATOM 573 CB VAL A 41 -1.188 -9.377 -0.349 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.157 -9.833 0.671 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.548 -8.475 -1.396 1.00 1.28 C ATOM 0 H VAL A 41 -3.463 -9.495 -1.831 1.00 1.19 H new ATOM 0 HA VAL A 41 -1.102 -11.233 -1.448 1.00 1.17 H new ATOM 0 HB VAL A 41 -1.952 -8.804 0.177 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.310 -8.962 1.131 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.646 -10.431 1.440 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.605 -10.434 0.174 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.072 -7.627 -0.904 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.201 -9.038 -1.953 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.314 -8.113 -2.082 1.00 1.28 H new ATOM 585 N PRO A 42 -2.114 -12.491 0.531 1.00 1.57 N ATOM 586 CA PRO A 42 -2.783 -13.321 1.542 1.00 1.85 C ATOM 587 C PRO A 42 -3.218 -12.512 2.764 1.00 1.54 C ATOM 588 O PRO A 42 -4.413 -12.376 3.031 1.00 1.66 O ATOM 589 CB PRO A 42 -1.723 -14.370 1.925 1.00 2.31 C ATOM 590 CG PRO A 42 -0.437 -13.862 1.364 1.00 2.31 C ATOM 591 CD PRO A 42 -0.802 -13.045 0.159 1.00 1.78 C ATOM 0 HA PRO A 42 -3.702 -13.763 1.157 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -1.660 -14.487 3.007 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -1.972 -15.348 1.513 1.00 2.31 H new ATOM 0 HG2 PRO A 42 0.096 -13.257 2.098 1.00 2.31 H new ATOM 0 HG3 PRO A 42 0.222 -14.686 1.091 1.00 2.31 H new ATOM 0 HD2 PRO A 42 -0.071 -12.260 -0.035 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.861 -13.656 -0.742 1.00 1.78 H new ATOM 599 N TYR A 43 -2.246 -11.971 3.499 1.00 1.33 N ATOM 600 CA TYR A 43 -2.534 -11.169 4.681 1.00 1.25 C ATOM 601 C TYR A 43 -1.442 -10.126 4.909 1.00 1.39 C ATOM 602 O TYR A 43 -0.485 -10.039 4.136 1.00 1.72 O ATOM 603 CB TYR A 43 -2.674 -12.069 5.913 1.00 1.44 C ATOM 604 CG TYR A 43 -4.055 -12.046 6.531 1.00 1.93 C ATOM 605 CD1 TYR A 43 -4.764 -10.857 6.669 1.00 2.76 C ATOM 606 CD2 TYR A 43 -4.648 -13.216 6.979 1.00 2.52 C ATOM 607 CE1 TYR A 43 -6.024 -10.839 7.238 1.00 3.65 C ATOM 608 CE2 TYR A 43 -5.908 -13.209 7.548 1.00 3.43 C ATOM 609 CZ TYR A 43 -6.591 -12.017 7.675 1.00 3.86 C ATOM 610 OH TYR A 43 -7.845 -12.005 8.242 1.00 4.92 O ATOM 0 H TYR A 43 -1.252 -12.076 3.294 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.477 -10.647 4.518 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -2.428 -13.093 5.633 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -1.945 -11.760 6.662 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -4.323 -9.933 6.326 1.00 2.76 H new ATOM 0 HD2 TYR A 43 -4.116 -14.151 6.882 1.00 2.52 H new ATOM 0 HE1 TYR A 43 -6.561 -9.907 7.339 1.00 3.65 H new ATOM 0 HE2 TYR A 43 -6.355 -14.131 7.891 1.00 3.43 H new ATOM 0 HH TYR A 43 -8.098 -12.917 8.495 1.00 4.92 H new ATOM 620 N ILE A 44 -1.587 -9.339 5.977 1.00 1.56 N ATOM 621 CA ILE A 44 -0.609 -8.306 6.306 1.00 1.89 C ATOM 622 C ILE A 44 0.679 -8.933 6.840 1.00 2.05 C ATOM 623 O ILE A 44 0.675 -9.556 7.903 1.00 2.28 O ATOM 624 CB ILE A 44 -1.159 -7.310 7.352 1.00 2.26 C ATOM 625 CG1 ILE A 44 -2.541 -6.794 6.931 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.192 -6.148 7.545 1.00 2.63 C ATOM 627 CD1 ILE A 44 -3.573 -6.844 8.039 1.00 3.46 C ATOM 0 H ILE A 44 -2.371 -9.399 6.626 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.398 -7.762 5.385 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.262 -7.834 8.302 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -2.444 -5.766 6.583 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -2.898 -7.384 6.087 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -0.596 -5.457 8.285 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.769 -6.528 7.891 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.056 -5.626 6.598 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -4.525 -6.464 7.667 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -3.699 -7.874 8.372 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -3.239 -6.230 8.875 1.00 3.46 H new ATOM 639 N PRO A 45 1.800 -8.779 6.103 1.00 2.07 N ATOM 640 CA PRO A 45 3.101 -9.333 6.505 1.00 2.37 C ATOM 641 C PRO A 45 3.593 -8.755 7.833 1.00 2.75 C ATOM 642 O PRO A 45 2.867 -8.026 8.510 1.00 2.88 O ATOM 643 CB PRO A 45 4.042 -8.922 5.362 1.00 2.32 C ATOM 644 CG PRO A 45 3.146 -8.608 4.216 1.00 2.13 C ATOM 645 CD PRO A 45 1.889 -8.056 4.822 1.00 1.97 C ATOM 0 HA PRO A 45 3.049 -10.410 6.662 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.645 -8.057 5.639 1.00 2.32 H new ATOM 0 HB3 PRO A 45 4.734 -9.726 5.113 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.608 -7.884 3.545 1.00 2.13 H new ATOM 0 HG3 PRO A 45 2.937 -9.501 3.626 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.951 -6.978 4.969 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.020 -8.242 4.191 1.00 1.97 H new ATOM 653 N GLU A 46 4.835 -9.079 8.193 1.00 3.10 N ATOM 654 CA GLU A 46 5.428 -8.586 9.434 1.00 3.50 C ATOM 655 C GLU A 46 5.969 -7.163 9.252 1.00 3.03 C ATOM 656 O GLU A 46 7.162 -6.910 9.447 1.00 3.32 O ATOM 657 CB GLU A 46 6.548 -9.526 9.898 1.00 3.94 C ATOM 658 CG GLU A 46 6.592 -9.733 11.404 1.00 4.72 C ATOM 659 CD GLU A 46 7.876 -9.221 12.032 1.00 5.19 C ATOM 660 OE1 GLU A 46 8.960 -9.716 11.654 1.00 5.58 O ATOM 661 OE2 GLU A 46 7.798 -8.329 12.901 1.00 5.53 O ATOM 0 H GLU A 46 5.449 -9.680 7.643 1.00 3.10 H new ATOM 0 HA GLU A 46 4.651 -8.561 10.198 1.00 3.50 H new ATOM 0 HB2 GLU A 46 6.423 -10.493 9.411 1.00 3.94 H new ATOM 0 HB3 GLU A 46 7.506 -9.125 9.568 1.00 3.94 H new ATOM 0 HG2 GLU A 46 5.742 -9.226 11.861 1.00 4.72 H new ATOM 0 HG3 GLU A 46 6.484 -10.795 11.623 1.00 4.72 H new ATOM 668 N GLY A 47 5.084 -6.236 8.880 1.00 2.57 N ATOM 669 CA GLY A 47 5.488 -4.854 8.678 1.00 2.25 C ATOM 670 C GLY A 47 4.462 -4.054 7.895 1.00 1.99 C ATOM 671 O GLY A 47 3.256 -4.244 8.067 1.00 2.73 O ATOM 0 H GLY A 47 4.094 -6.420 8.715 1.00 2.57 H new ATOM 0 HA2 GLY A 47 5.649 -4.381 9.647 1.00 2.25 H new ATOM 0 HA3 GLY A 47 6.441 -4.832 8.150 1.00 2.25 H new ATOM 675 N GLN A 48 4.943 -3.158 7.032 1.00 1.64 N ATOM 676 CA GLN A 48 4.057 -2.323 6.218 1.00 2.18 C ATOM 677 C GLN A 48 3.874 -2.926 4.817 1.00 1.91 C ATOM 678 O GLN A 48 4.035 -4.134 4.633 1.00 1.93 O ATOM 679 CB GLN A 48 4.620 -0.895 6.133 1.00 2.91 C ATOM 680 CG GLN A 48 5.934 -0.783 5.368 1.00 3.68 C ATOM 681 CD GLN A 48 7.149 -1.000 6.253 1.00 4.64 C ATOM 682 OE1 GLN A 48 7.953 -1.900 6.011 1.00 5.09 O ATOM 683 NE2 GLN A 48 7.293 -0.171 7.283 1.00 5.34 N ATOM 0 H GLN A 48 5.938 -2.992 6.878 1.00 1.64 H new ATOM 0 HA GLN A 48 3.076 -2.284 6.692 1.00 2.18 H new ATOM 0 HB2 GLN A 48 3.880 -0.253 5.656 1.00 2.91 H new ATOM 0 HB3 GLN A 48 4.768 -0.515 7.144 1.00 2.91 H new ATOM 0 HG2 GLN A 48 5.943 -1.515 4.560 1.00 3.68 H new ATOM 0 HG3 GLN A 48 5.998 0.202 4.906 1.00 3.68 H new ATOM 0 HE21 GLN A 48 6.603 0.562 7.448 1.00 5.34 H new ATOM 0 HE22 GLN A 48 8.093 -0.268 7.908 1.00 5.34 H new ATOM 692 N TRP A 49 3.535 -2.085 3.834 1.00 2.10 N ATOM 693 CA TRP A 49 3.336 -2.549 2.467 1.00 1.86 C ATOM 694 C TRP A 49 4.351 -1.923 1.515 1.00 1.50 C ATOM 695 O TRP A 49 4.769 -0.779 1.699 1.00 1.57 O ATOM 696 CB TRP A 49 1.919 -2.219 1.989 1.00 2.07 C ATOM 697 CG TRP A 49 1.563 -2.922 0.715 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.405 -4.263 0.553 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.343 -2.328 -0.572 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.100 -4.548 -0.757 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.054 -3.376 -1.466 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.358 -1.015 -1.056 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.788 -3.153 -2.815 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.094 -0.796 -2.395 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.811 -1.860 -3.260 1.00 1.26 C ATOM 0 H TRP A 49 3.394 -1.083 3.964 1.00 2.10 H new ATOM 0 HA TRP A 49 3.477 -3.630 2.465 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.204 -2.495 2.764 1.00 2.07 H new ATOM 0 HB3 TRP A 49 1.830 -1.143 1.843 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.505 -4.997 1.339 1.00 1.75 H new ATOM 0 HE1 TRP A 49 0.935 -5.479 -1.139 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.572 -0.188 -0.395 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.571 -3.972 -3.485 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.106 0.213 -2.780 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.607 -1.655 -4.301 1.00 1.26 H new ATOM 716 N LEU A 50 4.725 -2.680 0.484 1.00 1.29 N ATOM 717 CA LEU A 50 5.671 -2.207 -0.521 1.00 1.10 C ATOM 718 C LEU A 50 5.130 -2.495 -1.919 1.00 1.01 C ATOM 719 O LEU A 50 5.110 -3.649 -2.355 1.00 1.05 O ATOM 720 CB LEU A 50 7.040 -2.882 -0.345 1.00 1.13 C ATOM 721 CG LEU A 50 7.937 -2.299 0.757 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.156 -0.806 0.545 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.345 -2.565 2.134 1.00 2.25 C ATOM 0 H LEU A 50 4.384 -3.628 0.324 1.00 1.29 H new ATOM 0 HA LEU A 50 5.797 -1.132 -0.394 1.00 1.10 H new ATOM 0 HB2 LEU A 50 6.878 -3.939 -0.134 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.577 -2.825 -1.292 1.00 1.13 H new ATOM 0 HG LEU A 50 8.906 -2.796 0.701 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.794 -0.416 1.338 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.635 -0.642 -0.420 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.196 -0.291 0.566 1.00 1.45 H new ATOM 0 HD21 LEU A 50 7.998 -2.143 2.898 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.360 -2.103 2.202 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.253 -3.640 2.289 1.00 2.25 H new ATOM 735 N CYS A 51 4.690 -1.448 -2.616 1.00 1.04 N ATOM 736 CA CYS A 51 4.145 -1.591 -3.966 1.00 1.10 C ATOM 737 C CYS A 51 5.144 -2.303 -4.889 1.00 1.15 C ATOM 738 O CYS A 51 6.302 -2.513 -4.523 1.00 1.15 O ATOM 739 CB CYS A 51 3.762 -0.216 -4.534 1.00 1.28 C ATOM 740 SG CYS A 51 5.179 0.865 -4.914 1.00 2.02 S ATOM 0 H CYS A 51 4.700 -0.489 -2.267 1.00 1.04 H new ATOM 0 HA CYS A 51 3.246 -2.205 -3.910 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.178 -0.362 -5.443 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.115 0.292 -3.818 1.00 1.28 H new ATOM 745 N ARG A 52 4.684 -2.685 -6.081 1.00 1.26 N ATOM 746 CA ARG A 52 5.533 -3.392 -7.049 1.00 1.42 C ATOM 747 C ARG A 52 6.826 -2.628 -7.354 1.00 1.50 C ATOM 748 O ARG A 52 7.857 -3.239 -7.642 1.00 1.61 O ATOM 749 CB ARG A 52 4.764 -3.647 -8.350 1.00 1.61 C ATOM 750 CG ARG A 52 4.176 -2.391 -8.979 1.00 1.88 C ATOM 751 CD ARG A 52 4.242 -2.444 -10.500 1.00 2.15 C ATOM 752 NE ARG A 52 2.913 -2.548 -11.103 1.00 2.66 N ATOM 753 CZ ARG A 52 2.223 -3.688 -11.198 1.00 3.21 C ATOM 754 NH1 ARG A 52 2.732 -4.827 -10.739 1.00 3.46 N ATOM 755 NH2 ARG A 52 1.016 -3.685 -11.753 1.00 4.03 N ATOM 0 H ARG A 52 3.730 -2.518 -6.402 1.00 1.26 H new ATOM 0 HA ARG A 52 5.809 -4.343 -6.594 1.00 1.42 H new ATOM 0 HB2 ARG A 52 5.433 -4.121 -9.068 1.00 1.61 H new ATOM 0 HB3 ARG A 52 3.958 -4.353 -8.151 1.00 1.61 H new ATOM 0 HG2 ARG A 52 3.139 -2.276 -8.663 1.00 1.88 H new ATOM 0 HG3 ARG A 52 4.718 -1.516 -8.621 1.00 1.88 H new ATOM 0 HD2 ARG A 52 4.740 -1.549 -10.873 1.00 2.15 H new ATOM 0 HD3 ARG A 52 4.847 -3.297 -10.807 1.00 2.15 H new ATOM 0 HE ARG A 52 2.487 -1.698 -11.473 1.00 2.66 H new ATOM 0 HH11 ARG A 52 3.657 -4.836 -10.310 1.00 3.46 H new ATOM 0 HH12 ARG A 52 2.197 -5.692 -10.816 1.00 3.46 H new ATOM 0 HH21 ARG A 52 0.619 -2.814 -12.105 1.00 4.03 H new ATOM 0 HH22 ARG A 52 0.487 -4.554 -11.827 1.00 4.03 H new ATOM 769 N HIS A 53 6.773 -1.300 -7.273 1.00 1.54 N ATOM 770 CA HIS A 53 7.947 -0.464 -7.519 1.00 1.68 C ATOM 771 C HIS A 53 8.754 -0.322 -6.239 1.00 1.52 C ATOM 772 O HIS A 53 9.965 -0.097 -6.263 1.00 1.58 O ATOM 773 CB HIS A 53 7.524 0.913 -8.032 1.00 1.89 C ATOM 774 CG HIS A 53 7.206 0.933 -9.494 1.00 2.25 C ATOM 775 ND1 HIS A 53 8.130 1.270 -10.459 1.00 2.70 N ATOM 776 CD2 HIS A 53 6.058 0.652 -10.156 1.00 2.82 C ATOM 777 CE1 HIS A 53 7.566 1.196 -11.652 1.00 3.10 C ATOM 778 NE2 HIS A 53 6.310 0.823 -11.495 1.00 3.17 N ATOM 0 H HIS A 53 5.928 -0.779 -7.039 1.00 1.54 H new ATOM 0 HA HIS A 53 8.565 -0.940 -8.280 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.650 1.247 -7.473 1.00 1.89 H new ATOM 0 HB3 HIS A 53 8.322 1.628 -7.832 1.00 1.89 H new ATOM 0 HD2 HIS A 53 5.120 0.350 -9.714 1.00 2.82 H new ATOM 0 HE1 HIS A 53 8.050 1.405 -12.594 1.00 3.10 H new ATOM 0 HE2 HIS A 53 5.635 0.684 -12.247 1.00 3.17 H new ATOM 787 N CYS A 54 8.051 -0.456 -5.124 1.00 1.39 N ATOM 788 CA CYS A 54 8.630 -0.357 -3.806 1.00 1.32 C ATOM 789 C CYS A 54 9.504 -1.572 -3.507 1.00 1.19 C ATOM 790 O CYS A 54 10.704 -1.442 -3.261 1.00 1.24 O ATOM 791 CB CYS A 54 7.491 -0.260 -2.797 1.00 1.39 C ATOM 792 SG CYS A 54 7.401 1.313 -1.891 1.00 1.89 S ATOM 0 H CYS A 54 7.048 -0.639 -5.117 1.00 1.39 H new ATOM 0 HA CYS A 54 9.265 0.527 -3.745 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.548 -0.415 -3.320 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.593 -1.072 -2.077 1.00 1.39 H new ATOM 797 N LEU A 55 8.891 -2.756 -3.543 1.00 1.11 N ATOM 798 CA LEU A 55 9.609 -4.003 -3.283 1.00 1.12 C ATOM 799 C LEU A 55 10.692 -4.238 -4.335 1.00 1.27 C ATOM 800 O LEU A 55 11.791 -4.689 -4.009 1.00 1.39 O ATOM 801 CB LEU A 55 8.636 -5.189 -3.247 1.00 1.16 C ATOM 802 CG LEU A 55 7.928 -5.505 -4.569 1.00 1.27 C ATOM 803 CD1 LEU A 55 8.731 -6.512 -5.381 1.00 1.51 C ATOM 804 CD2 LEU A 55 6.521 -6.024 -4.308 1.00 1.29 C ATOM 0 H LEU A 55 7.899 -2.877 -3.750 1.00 1.11 H new ATOM 0 HA LEU A 55 10.090 -3.918 -2.309 1.00 1.12 H new ATOM 0 HB2 LEU A 55 9.184 -6.076 -2.928 1.00 1.16 H new ATOM 0 HB3 LEU A 55 7.879 -4.992 -2.488 1.00 1.16 H new ATOM 0 HG LEU A 55 7.853 -4.585 -5.148 1.00 1.27 H new ATOM 0 HD11 LEU A 55 8.211 -6.723 -6.316 1.00 1.51 H new ATOM 0 HD12 LEU A 55 9.717 -6.101 -5.599 1.00 1.51 H new ATOM 0 HD13 LEU A 55 8.841 -7.434 -4.811 1.00 1.51 H new ATOM 0 HD21 LEU A 55 6.032 -6.243 -5.257 1.00 1.29 H new ATOM 0 HD22 LEU A 55 6.574 -6.933 -3.708 1.00 1.29 H new ATOM 0 HD23 LEU A 55 5.948 -5.268 -3.771 1.00 1.29 H new ATOM 816 N GLN A 56 10.380 -3.925 -5.594 1.00 1.35 N ATOM 817 CA GLN A 56 11.338 -4.101 -6.683 1.00 1.57 C ATOM 818 C GLN A 56 12.588 -3.250 -6.456 1.00 1.62 C ATOM 819 O GLN A 56 13.697 -3.665 -6.793 1.00 1.77 O ATOM 820 CB GLN A 56 10.695 -3.745 -8.025 1.00 1.75 C ATOM 821 CG GLN A 56 11.562 -4.086 -9.226 1.00 1.99 C ATOM 822 CD GLN A 56 10.753 -4.601 -10.401 1.00 2.23 C ATOM 823 OE1 GLN A 56 10.584 -5.808 -10.572 1.00 2.65 O ATOM 824 NE2 GLN A 56 10.248 -3.684 -11.221 1.00 2.75 N ATOM 0 H GLN A 56 9.476 -3.550 -5.882 1.00 1.35 H new ATOM 0 HA GLN A 56 11.636 -5.149 -6.702 1.00 1.57 H new ATOM 0 HB2 GLN A 56 9.744 -4.270 -8.113 1.00 1.75 H new ATOM 0 HB3 GLN A 56 10.472 -2.678 -8.040 1.00 1.75 H new ATOM 0 HG2 GLN A 56 12.117 -3.199 -9.532 1.00 1.99 H new ATOM 0 HG3 GLN A 56 12.296 -4.838 -8.938 1.00 1.99 H new ATOM 0 HE21 GLN A 56 10.413 -2.693 -11.042 1.00 2.75 H new ATOM 0 HE22 GLN A 56 9.696 -3.971 -12.029 1.00 2.75 H new ATOM 833 N SER A 57 12.402 -2.061 -5.876 1.00 1.55 N ATOM 834 CA SER A 57 13.520 -1.160 -5.596 1.00 1.67 C ATOM 835 C SER A 57 14.369 -1.696 -4.442 1.00 1.67 C ATOM 836 O SER A 57 15.594 -1.567 -4.450 1.00 1.86 O ATOM 837 CB SER A 57 13.010 0.244 -5.259 1.00 1.73 C ATOM 838 OG SER A 57 13.034 1.086 -6.399 1.00 2.27 O ATOM 0 H SER A 57 11.490 -1.702 -5.593 1.00 1.55 H new ATOM 0 HA SER A 57 14.140 -1.104 -6.491 1.00 1.67 H new ATOM 0 HB2 SER A 57 11.993 0.181 -4.872 1.00 1.73 H new ATOM 0 HB3 SER A 57 13.625 0.678 -4.471 1.00 1.73 H new ATOM 0 HG SER A 57 12.702 1.975 -6.156 1.00 2.27 H new ATOM 844 N ARG A 58 13.709 -2.301 -3.452 1.00 1.56 N ATOM 845 CA ARG A 58 14.403 -2.861 -2.292 1.00 1.72 C ATOM 846 C ARG A 58 14.981 -4.250 -2.592 1.00 1.65 C ATOM 847 O ARG A 58 15.725 -4.803 -1.780 1.00 2.21 O ATOM 848 CB ARG A 58 13.448 -2.944 -1.100 1.00 2.06 C ATOM 849 CG ARG A 58 14.156 -3.159 0.229 1.00 2.67 C ATOM 850 CD ARG A 58 13.430 -4.180 1.093 1.00 3.34 C ATOM 851 NE ARG A 58 14.257 -5.355 1.372 1.00 4.06 N ATOM 852 CZ ARG A 58 13.818 -6.442 2.010 1.00 4.74 C ATOM 853 NH1 ARG A 58 12.559 -6.511 2.437 1.00 4.89 N ATOM 854 NH2 ARG A 58 14.638 -7.464 2.222 1.00 5.64 N ATOM 0 H ARG A 58 12.696 -2.415 -3.431 1.00 1.56 H new ATOM 0 HA ARG A 58 15.233 -2.197 -2.051 1.00 1.72 H new ATOM 0 HB2 ARG A 58 12.864 -2.025 -1.047 1.00 2.06 H new ATOM 0 HB3 ARG A 58 12.744 -3.760 -1.264 1.00 2.06 H new ATOM 0 HG2 ARG A 58 15.177 -3.495 0.048 1.00 2.67 H new ATOM 0 HG3 ARG A 58 14.223 -2.211 0.763 1.00 2.67 H new ATOM 0 HD2 ARG A 58 13.135 -3.714 2.033 1.00 3.34 H new ATOM 0 HD3 ARG A 58 12.514 -4.493 0.591 1.00 3.34 H new ATOM 0 HE ARG A 58 15.228 -5.342 1.060 1.00 4.06 H new ATOM 0 HH11 ARG A 58 11.923 -5.730 2.277 1.00 4.89 H new ATOM 0 HH12 ARG A 58 12.231 -7.345 2.924 1.00 4.89 H new ATOM 0 HH21 ARG A 58 15.604 -7.419 1.897 1.00 5.64 H new ATOM 0 HH22 ARG A 58 14.302 -8.295 2.710 1.00 5.64 H new ATOM 868 N ALA A 59 14.641 -4.812 -3.756 1.00 1.80 N ATOM 869 CA ALA A 59 15.132 -6.132 -4.146 1.00 2.05 C ATOM 870 C ALA A 59 16.465 -6.048 -4.902 1.00 2.29 C ATOM 871 O ALA A 59 16.906 -7.030 -5.502 1.00 2.79 O ATOM 872 CB ALA A 59 14.088 -6.846 -4.993 1.00 2.41 C ATOM 0 H ALA A 59 14.028 -4.372 -4.442 1.00 1.80 H new ATOM 0 HA ALA A 59 15.311 -6.702 -3.234 1.00 2.05 H new ATOM 0 HB1 ALA A 59 14.462 -7.829 -5.279 1.00 2.41 H new ATOM 0 HB2 ALA A 59 13.169 -6.961 -4.418 1.00 2.41 H new ATOM 0 HB3 ALA A 59 13.884 -6.260 -5.889 1.00 2.41 H new ATOM 878 N ARG A 60 17.106 -4.877 -4.870 1.00 2.62 N ATOM 879 CA ARG A 60 18.383 -4.683 -5.553 1.00 3.23 C ATOM 880 C ARG A 60 19.523 -5.386 -4.811 1.00 3.45 C ATOM 881 O ARG A 60 20.268 -6.163 -5.409 1.00 3.81 O ATOM 882 CB ARG A 60 18.692 -3.189 -5.699 1.00 3.95 C ATOM 883 CG ARG A 60 18.692 -2.705 -7.140 1.00 4.72 C ATOM 884 CD ARG A 60 19.163 -1.262 -7.239 1.00 5.53 C ATOM 885 NE ARG A 60 18.421 -0.511 -8.251 1.00 6.27 N ATOM 886 CZ ARG A 60 17.205 0.003 -8.061 1.00 6.96 C ATOM 887 NH1 ARG A 60 16.572 -0.164 -6.900 1.00 7.06 N ATOM 888 NH2 ARG A 60 16.614 0.686 -9.034 1.00 7.83 N ATOM 0 H ARG A 60 16.761 -4.052 -4.379 1.00 2.62 H new ATOM 0 HA ARG A 60 18.299 -5.126 -6.545 1.00 3.23 H new ATOM 0 HB2 ARG A 60 17.957 -2.618 -5.133 1.00 3.95 H new ATOM 0 HB3 ARG A 60 19.666 -2.983 -5.255 1.00 3.95 H new ATOM 0 HG2 ARG A 60 19.340 -3.343 -7.740 1.00 4.72 H new ATOM 0 HG3 ARG A 60 17.688 -2.791 -7.555 1.00 4.72 H new ATOM 0 HD2 ARG A 60 19.048 -0.776 -6.270 1.00 5.53 H new ATOM 0 HD3 ARG A 60 20.226 -1.243 -7.481 1.00 5.53 H new ATOM 0 HE ARG A 60 18.862 -0.371 -9.160 1.00 6.27 H new ATOM 0 HH11 ARG A 60 17.017 -0.689 -6.147 1.00 7.06 H new ATOM 0 HH12 ARG A 60 15.642 0.233 -6.764 1.00 7.06 H new ATOM 0 HH21 ARG A 60 17.090 0.818 -9.927 1.00 7.83 H new ATOM 0 HH22 ARG A 60 15.684 1.079 -8.889 1.00 7.83 H new ATOM 902 N PRO A 61 19.682 -5.120 -3.496 1.00 3.90 N ATOM 903 CA PRO A 61 20.747 -5.732 -2.687 1.00 4.66 C ATOM 904 C PRO A 61 20.682 -7.260 -2.683 1.00 4.81 C ATOM 905 O PRO A 61 21.662 -7.928 -3.020 1.00 5.05 O ATOM 906 CB PRO A 61 20.496 -5.187 -1.276 1.00 5.46 C ATOM 907 CG PRO A 61 19.687 -3.953 -1.474 1.00 5.22 C ATOM 908 CD PRO A 61 18.849 -4.200 -2.697 1.00 4.30 C ATOM 0 HA PRO A 61 21.734 -5.491 -3.082 1.00 4.66 H new ATOM 0 HB2 PRO A 61 19.963 -5.913 -0.662 1.00 5.46 H new ATOM 0 HB3 PRO A 61 21.434 -4.966 -0.766 1.00 5.46 H new ATOM 0 HG2 PRO A 61 19.060 -3.754 -0.605 1.00 5.22 H new ATOM 0 HG3 PRO A 61 20.329 -3.083 -1.610 1.00 5.22 H new ATOM 0 HD2 PRO A 61 17.887 -4.645 -2.443 1.00 4.30 H new ATOM 0 HD3 PRO A 61 18.640 -3.276 -3.235 1.00 4.30 H new ATOM 916 N ALA A 62 19.528 -7.807 -2.300 1.00 5.17 N ATOM 917 CA ALA A 62 19.340 -9.256 -2.251 1.00 5.79 C ATOM 918 C ALA A 62 19.124 -9.828 -3.649 1.00 6.46 C ATOM 919 O ALA A 62 19.906 -10.652 -4.119 1.00 2.51 O ATOM 920 CB ALA A 62 18.169 -9.612 -1.345 1.00 6.16 C ATOM 0 H ALA A 62 18.709 -7.268 -2.019 1.00 5.17 H new ATOM 0 HA ALA A 62 20.247 -9.700 -1.840 1.00 5.79 H new ATOM 0 HB1 ALA A 62 18.044 -10.695 -1.321 1.00 6.16 H new ATOM 0 HB2 ALA A 62 18.365 -9.246 -0.337 1.00 6.16 H new ATOM 0 HB3 ALA A 62 17.259 -9.150 -1.728 1.00 6.16 H new TER 926 ALA A 62 HETATM 927 ZN ZN A 63 5.539 2.091 -3.004 1.00 1.00 ZN HETATM 928 ZN ZN A 64 -9.607 -1.919 -3.195 1.00 1.00 ZN