USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=9 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 K(o=0,f=-0.56) USER MOD Single : A 1 GLN N :NH3+ -143:sc= 0 (180deg=-0.0361) 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 155:sc= -0.133 (180deg=-0.654) USER MOD Single : A 18 SER OG : rot 180:sc= -0.202 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.0994 X(o=-0.099,f=-0.0042) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.477 K(o=-0.48,f=-2.7) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.128 K(o=-0.13,f=-0.64) USER MOD Single : A 36 GLN : amide:sc= -0.883 K(o=-0.88,f=-3.6!) USER MOD Single : A 39 TYR OH : rot 30:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0.37 X(o=0.37,f=0) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=-0.016) 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 -6.745 12.601 11.784 1.00 9.95 N ATOM 2 CA GLN A 1 -5.818 13.518 11.064 1.00 9.43 C ATOM 3 C GLN A 1 -6.164 13.591 9.578 1.00 8.37 C ATOM 4 O GLN A 1 -5.933 12.638 8.833 1.00 8.33 O ATOM 5 CB GLN A 1 -4.381 13.013 11.247 1.00 10.05 C ATOM 6 CG GLN A 1 -3.796 13.311 12.619 1.00 10.75 C ATOM 7 CD GLN A 1 -3.274 14.731 12.732 1.00 11.47 C ATOM 8 OE1 GLN A 1 -4.048 15.681 12.847 1.00 11.85 O ATOM 9 NE2 GLN A 1 -1.953 14.884 12.697 1.00 11.87 N ATOM 0 H1 GLN A 1 -6.948 12.984 12.729 1.00 9.95 H new ATOM 0 H2 GLN A 1 -7.632 12.513 11.248 1.00 9.95 H new ATOM 0 H3 GLN A 1 -6.303 11.664 11.878 1.00 9.95 H new ATOM 0 HA GLN A 1 -5.916 14.521 11.478 1.00 9.43 H new ATOM 0 HB2 GLN A 1 -4.360 11.936 11.079 1.00 10.05 H new ATOM 0 HB3 GLN A 1 -3.747 13.466 10.485 1.00 10.05 H new ATOM 0 HG2 GLN A 1 -4.559 13.146 13.379 1.00 10.75 H new ATOM 0 HG3 GLN A 1 -2.985 12.612 12.824 1.00 10.75 H new ATOM 0 HE21 GLN A 1 -1.348 14.069 12.601 1.00 11.87 H new ATOM 0 HE22 GLN A 1 -1.546 15.816 12.767 1.00 11.87 H new ATOM 18 N SER A 2 -6.721 14.726 9.155 1.00 7.75 N ATOM 19 CA SER A 2 -7.099 14.917 7.758 1.00 6.89 C ATOM 20 C SER A 2 -6.447 16.173 7.179 1.00 6.25 C ATOM 21 O SER A 2 -6.939 17.287 7.371 1.00 6.38 O ATOM 22 CB SER A 2 -8.623 15.003 7.624 1.00 6.75 C ATOM 23 OG SER A 2 -9.188 13.720 7.425 1.00 7.08 O ATOM 0 H SER A 2 -6.919 15.524 9.759 1.00 7.75 H new ATOM 0 HA SER A 2 -6.743 14.056 7.192 1.00 6.89 H new ATOM 0 HB2 SER A 2 -9.046 15.455 8.521 1.00 6.75 H new ATOM 0 HB3 SER A 2 -8.882 15.652 6.788 1.00 6.75 H new ATOM 0 HG SER A 2 -10.161 13.800 7.344 1.00 7.08 H new ATOM 29 N LEU A 3 -5.336 15.979 6.468 1.00 5.91 N ATOM 30 CA LEU A 3 -4.608 17.088 5.851 1.00 5.70 C ATOM 31 C LEU A 3 -4.828 17.105 4.339 1.00 4.82 C ATOM 32 O LEU A 3 -5.199 18.132 3.770 1.00 5.19 O ATOM 33 CB LEU A 3 -3.110 16.981 6.166 1.00 6.47 C ATOM 34 CG LEU A 3 -2.373 18.314 6.344 1.00 7.40 C ATOM 35 CD1 LEU A 3 -2.518 19.183 5.104 1.00 8.18 C ATOM 36 CD2 LEU A 3 -2.880 19.047 7.576 1.00 7.98 C ATOM 0 H LEU A 3 -4.920 15.062 6.305 1.00 5.91 H new ATOM 0 HA LEU A 3 -4.990 18.021 6.265 1.00 5.70 H new ATOM 0 HB2 LEU A 3 -2.990 16.395 7.077 1.00 6.47 H new ATOM 0 HB3 LEU A 3 -2.627 16.424 5.363 1.00 6.47 H new ATOM 0 HG LEU A 3 -1.314 18.100 6.485 1.00 7.40 H new ATOM 0 HD11 LEU A 3 -1.987 20.123 5.254 1.00 8.18 H new ATOM 0 HD12 LEU A 3 -2.098 18.662 4.244 1.00 8.18 H new ATOM 0 HD13 LEU A 3 -3.573 19.387 4.924 1.00 8.18 H new ATOM 0 HD21 LEU A 3 -2.344 19.990 7.684 1.00 7.98 H new ATOM 0 HD22 LEU A 3 -3.946 19.246 7.468 1.00 7.98 H new ATOM 0 HD23 LEU A 3 -2.713 18.431 8.460 1.00 7.98 H new ATOM 48 N ILE A 4 -4.597 15.958 3.695 1.00 3.99 N ATOM 49 CA ILE A 4 -4.769 15.837 2.251 1.00 3.40 C ATOM 50 C ILE A 4 -5.064 14.390 1.851 1.00 2.92 C ATOM 51 O ILE A 4 -4.283 13.483 2.144 1.00 3.39 O ATOM 52 CB ILE A 4 -3.520 16.344 1.490 1.00 3.32 C ATOM 53 CG1 ILE A 4 -3.760 16.309 -0.023 1.00 3.06 C ATOM 54 CG2 ILE A 4 -2.291 15.524 1.860 1.00 3.49 C ATOM 55 CD1 ILE A 4 -3.183 17.503 -0.752 1.00 3.12 C ATOM 0 H ILE A 4 -4.290 15.101 4.154 1.00 3.99 H new ATOM 0 HA ILE A 4 -5.620 16.460 1.976 1.00 3.40 H new ATOM 0 HB ILE A 4 -3.338 17.378 1.784 1.00 3.32 H new ATOM 0 HG12 ILE A 4 -3.323 15.398 -0.431 1.00 3.06 H new ATOM 0 HG13 ILE A 4 -4.832 16.261 -0.212 1.00 3.06 H new ATOM 0 HG21 ILE A 4 -1.426 15.898 1.313 1.00 3.49 H new ATOM 0 HG22 ILE A 4 -2.107 15.607 2.931 1.00 3.49 H new ATOM 0 HG23 ILE A 4 -2.459 14.479 1.601 1.00 3.49 H new ATOM 0 HD11 ILE A 4 -3.390 17.413 -1.818 1.00 3.12 H new ATOM 0 HD12 ILE A 4 -3.638 18.417 -0.370 1.00 3.12 H new ATOM 0 HD13 ILE A 4 -2.105 17.540 -0.593 1.00 3.12 H new ATOM 67 N ASP A 5 -6.198 14.183 1.183 1.00 2.57 N ATOM 68 CA ASP A 5 -6.600 12.848 0.744 1.00 2.62 C ATOM 69 C ASP A 5 -6.164 12.595 -0.699 1.00 2.12 C ATOM 70 O ASP A 5 -6.982 12.275 -1.563 1.00 2.65 O ATOM 71 CB ASP A 5 -8.118 12.681 0.879 1.00 3.35 C ATOM 72 CG ASP A 5 -8.553 12.538 2.324 1.00 4.28 C ATOM 73 OD1 ASP A 5 -8.694 13.575 3.007 1.00 4.85 O ATOM 74 OD2 ASP A 5 -8.747 11.389 2.774 1.00 4.80 O ATOM 0 H ASP A 5 -6.854 14.923 0.934 1.00 2.57 H new ATOM 0 HA ASP A 5 -6.107 12.115 1.382 1.00 2.62 H new ATOM 0 HB2 ASP A 5 -8.617 13.542 0.435 1.00 3.35 H new ATOM 0 HB3 ASP A 5 -8.436 11.803 0.317 1.00 3.35 H new ATOM 79 N GLU A 6 -4.865 12.738 -0.948 1.00 1.83 N ATOM 80 CA GLU A 6 -4.309 12.524 -2.281 1.00 2.10 C ATOM 81 C GLU A 6 -4.183 11.033 -2.580 1.00 2.06 C ATOM 82 O GLU A 6 -4.764 10.536 -3.547 1.00 2.67 O ATOM 83 CB GLU A 6 -2.942 13.205 -2.397 1.00 2.65 C ATOM 84 CG GLU A 6 -2.426 13.303 -3.823 1.00 3.30 C ATOM 85 CD GLU A 6 -1.081 13.996 -3.901 1.00 3.84 C ATOM 86 OE1 GLU A 6 -1.059 15.244 -3.972 1.00 4.23 O ATOM 87 OE2 GLU A 6 -0.049 13.292 -3.888 1.00 4.31 O ATOM 0 H GLU A 6 -4.177 13.002 -0.243 1.00 1.83 H new ATOM 0 HA GLU A 6 -4.987 12.964 -3.012 1.00 2.10 H new ATOM 0 HB2 GLU A 6 -3.009 14.208 -1.975 1.00 2.65 H new ATOM 0 HB3 GLU A 6 -2.219 12.653 -1.796 1.00 2.65 H new ATOM 0 HG2 GLU A 6 -2.342 12.302 -4.246 1.00 3.30 H new ATOM 0 HG3 GLU A 6 -3.148 13.847 -4.432 1.00 3.30 H new ATOM 94 N ASP A 7 -3.426 10.326 -1.742 1.00 1.91 N ATOM 95 CA ASP A 7 -3.224 8.889 -1.912 1.00 1.97 C ATOM 96 C ASP A 7 -3.768 8.113 -0.708 1.00 1.69 C ATOM 97 O ASP A 7 -3.211 7.085 -0.319 1.00 2.08 O ATOM 98 CB ASP A 7 -1.736 8.580 -2.107 1.00 2.51 C ATOM 99 CG ASP A 7 -1.048 9.568 -3.033 1.00 3.25 C ATOM 100 OD1 ASP A 7 -1.213 9.443 -4.265 1.00 3.81 O ATOM 101 OD2 ASP A 7 -0.352 10.470 -2.523 1.00 3.71 O ATOM 0 H ASP A 7 -2.942 10.726 -0.938 1.00 1.91 H new ATOM 0 HA ASP A 7 -3.772 8.573 -2.800 1.00 1.97 H new ATOM 0 HB2 ASP A 7 -1.237 8.589 -1.138 1.00 2.51 H new ATOM 0 HB3 ASP A 7 -1.628 7.574 -2.512 1.00 2.51 H new ATOM 106 N ALA A 8 -4.862 8.610 -0.127 1.00 1.36 N ATOM 107 CA ALA A 8 -5.481 7.959 1.026 1.00 1.52 C ATOM 108 C ALA A 8 -6.671 7.089 0.605 1.00 1.56 C ATOM 109 O ALA A 8 -7.558 6.799 1.412 1.00 1.92 O ATOM 110 CB ALA A 8 -5.914 9.001 2.050 1.00 1.86 C ATOM 0 H ALA A 8 -5.335 9.459 -0.436 1.00 1.36 H new ATOM 0 HA ALA A 8 -4.739 7.304 1.482 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.374 8.503 2.904 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -5.044 9.566 2.385 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.635 9.681 1.595 1.00 1.86 H new ATOM 116 N VAL A 9 -6.679 6.667 -0.661 1.00 1.42 N ATOM 117 CA VAL A 9 -7.747 5.827 -1.192 1.00 1.48 C ATOM 118 C VAL A 9 -7.172 4.724 -2.077 1.00 1.38 C ATOM 119 O VAL A 9 -6.158 4.924 -2.745 1.00 1.50 O ATOM 120 CB VAL A 9 -8.772 6.650 -2.005 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.602 7.534 -1.085 1.00 1.87 C ATOM 122 CG2 VAL A 9 -8.076 7.488 -3.071 1.00 1.71 C ATOM 0 H VAL A 9 -5.952 6.897 -1.339 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.260 5.383 -0.339 1.00 1.48 H new ATOM 0 HB VAL A 9 -9.442 5.952 -2.508 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -10.317 8.105 -1.677 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -10.139 6.912 -0.369 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.945 8.219 -0.549 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -8.819 8.057 -3.629 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -7.376 8.174 -2.595 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -7.534 6.832 -3.753 1.00 1.71 H new ATOM 132 N CYS A 10 -7.823 3.559 -2.074 1.00 1.22 N ATOM 133 CA CYS A 10 -7.368 2.425 -2.875 1.00 1.15 C ATOM 134 C CYS A 10 -7.408 2.754 -4.369 1.00 1.28 C ATOM 135 O CYS A 10 -8.167 3.618 -4.803 1.00 1.45 O ATOM 136 CB CYS A 10 -8.222 1.191 -2.571 1.00 1.07 C ATOM 137 SG CYS A 10 -7.920 -0.225 -3.676 1.00 1.15 S ATOM 0 H CYS A 10 -8.665 3.378 -1.527 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.333 2.211 -2.610 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.036 0.880 -1.543 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.274 1.468 -2.635 1.00 1.07 H new ATOM 142 N SER A 11 -6.571 2.067 -5.146 1.00 1.24 N ATOM 143 CA SER A 11 -6.493 2.292 -6.589 1.00 1.40 C ATOM 144 C SER A 11 -7.136 1.154 -7.389 1.00 1.40 C ATOM 145 O SER A 11 -7.623 1.379 -8.499 1.00 1.56 O ATOM 146 CB SER A 11 -5.035 2.461 -7.022 1.00 1.47 C ATOM 147 OG SER A 11 -4.324 3.292 -6.120 1.00 1.98 O ATOM 0 H SER A 11 -5.936 1.348 -4.799 1.00 1.24 H new ATOM 0 HA SER A 11 -7.050 3.205 -6.800 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.554 1.484 -7.077 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.998 2.891 -8.023 1.00 1.47 H new ATOM 0 HG SER A 11 -3.395 3.381 -6.420 1.00 1.98 H new ATOM 153 N ILE A 12 -7.134 -0.065 -6.837 1.00 1.28 N ATOM 154 CA ILE A 12 -7.718 -1.210 -7.528 1.00 1.31 C ATOM 155 C ILE A 12 -9.238 -1.092 -7.606 1.00 1.40 C ATOM 156 O ILE A 12 -9.849 -1.488 -8.600 1.00 1.61 O ATOM 157 CB ILE A 12 -7.348 -2.541 -6.826 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.910 -2.942 -7.164 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.320 -3.653 -7.217 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.897 -2.495 -6.131 1.00 1.25 C ATOM 0 H ILE A 12 -6.737 -0.279 -5.922 1.00 1.28 H new ATOM 0 HA ILE A 12 -7.307 -1.213 -8.537 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.423 -2.389 -5.749 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.858 -4.026 -7.266 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.641 -2.518 -8.131 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -8.039 -4.577 -6.711 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.331 -3.372 -6.923 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.284 -3.805 -8.296 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.901 -2.814 -6.437 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.920 -1.409 -6.045 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.140 -2.940 -5.166 1.00 1.25 H new ATOM 172 N CYS A 13 -9.840 -0.570 -6.542 1.00 1.32 N ATOM 173 CA CYS A 13 -11.290 -0.429 -6.473 1.00 1.45 C ATOM 174 C CYS A 13 -11.733 1.015 -6.187 1.00 1.60 C ATOM 175 O CYS A 13 -12.929 1.312 -6.220 1.00 1.99 O ATOM 176 CB CYS A 13 -11.827 -1.376 -5.401 1.00 1.73 C ATOM 177 SG CYS A 13 -11.615 -0.774 -3.694 1.00 1.95 S ATOM 0 H CYS A 13 -9.345 -0.237 -5.715 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.702 -0.688 -7.449 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.888 -1.549 -5.584 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.326 -2.339 -5.499 1.00 1.73 H new ATOM 182 N MET A 14 -10.776 1.909 -5.911 1.00 1.69 N ATOM 183 CA MET A 14 -11.082 3.312 -5.626 1.00 2.17 C ATOM 184 C MET A 14 -12.030 3.443 -4.430 1.00 2.06 C ATOM 185 O MET A 14 -13.189 3.837 -4.580 1.00 2.62 O ATOM 186 CB MET A 14 -11.683 3.998 -6.859 1.00 2.86 C ATOM 187 CG MET A 14 -11.463 5.502 -6.882 1.00 3.62 C ATOM 188 SD MET A 14 -12.638 6.365 -7.945 1.00 4.59 S ATOM 189 CE MET A 14 -14.162 6.133 -7.033 1.00 5.20 C ATOM 0 H MET A 14 -9.782 1.683 -5.879 1.00 1.69 H new ATOM 0 HA MET A 14 -10.146 3.809 -5.372 1.00 2.17 H new ATOM 0 HB2 MET A 14 -11.247 3.561 -7.757 1.00 2.86 H new ATOM 0 HB3 MET A 14 -12.753 3.795 -6.893 1.00 2.86 H new ATOM 0 HG2 MET A 14 -11.544 5.892 -5.867 1.00 3.62 H new ATOM 0 HG3 MET A 14 -10.449 5.711 -7.224 1.00 3.62 H new ATOM 0 HE1 MET A 14 -14.860 6.932 -7.282 1.00 5.20 H new ATOM 0 HE2 MET A 14 -14.601 5.171 -7.297 1.00 5.20 H new ATOM 0 HE3 MET A 14 -13.953 6.155 -5.963 1.00 5.20 H new ATOM 199 N ASP A 15 -11.524 3.113 -3.244 1.00 1.75 N ATOM 200 CA ASP A 15 -12.316 3.192 -2.020 1.00 1.84 C ATOM 201 C ASP A 15 -11.414 3.254 -0.790 1.00 1.75 C ATOM 202 O ASP A 15 -10.656 2.321 -0.519 1.00 2.34 O ATOM 203 CB ASP A 15 -13.260 1.989 -1.916 1.00 2.15 C ATOM 204 CG ASP A 15 -14.619 2.371 -1.363 1.00 2.58 C ATOM 205 OD1 ASP A 15 -14.707 2.661 -0.152 1.00 2.91 O ATOM 206 OD2 ASP A 15 -15.595 2.381 -2.143 1.00 3.12 O ATOM 0 H ASP A 15 -10.567 2.788 -3.105 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.908 4.106 -2.060 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -13.384 1.541 -2.902 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.810 1.231 -1.276 1.00 2.15 H new ATOM 211 N GLY A 16 -11.503 4.358 -0.047 1.00 1.75 N ATOM 212 CA GLY A 16 -10.692 4.520 1.149 1.00 1.76 C ATOM 213 C GLY A 16 -11.391 4.001 2.392 1.00 1.79 C ATOM 214 O GLY A 16 -11.626 4.754 3.338 1.00 2.31 O ATOM 0 H GLY A 16 -12.122 5.142 -0.253 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.747 3.993 1.019 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.452 5.575 1.283 1.00 1.76 H new ATOM 218 N GLU A 17 -11.728 2.711 2.385 1.00 1.63 N ATOM 219 CA GLU A 17 -12.411 2.085 3.515 1.00 1.86 C ATOM 220 C GLU A 17 -11.603 0.912 4.064 1.00 2.02 C ATOM 221 O GLU A 17 -11.515 -0.144 3.432 1.00 2.77 O ATOM 222 CB GLU A 17 -13.805 1.611 3.086 1.00 2.00 C ATOM 223 CG GLU A 17 -14.727 1.273 4.251 1.00 2.22 C ATOM 224 CD GLU A 17 -15.823 0.295 3.867 1.00 2.84 C ATOM 225 OE1 GLU A 17 -16.366 0.415 2.748 1.00 3.24 O ATOM 226 OE2 GLU A 17 -16.138 -0.593 4.685 1.00 3.35 O ATOM 0 H GLU A 17 -11.538 2.079 1.607 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.511 2.827 4.307 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -14.271 2.387 2.480 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -13.700 0.731 2.451 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.137 0.850 5.065 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -15.180 2.190 4.628 1.00 2.22 H new ATOM 233 N SER A 18 -11.011 1.104 5.243 1.00 1.91 N ATOM 234 CA SER A 18 -10.208 0.063 5.883 1.00 2.27 C ATOM 235 C SER A 18 -11.101 -0.926 6.633 1.00 2.49 C ATOM 236 O SER A 18 -11.648 -0.603 7.689 1.00 3.16 O ATOM 237 CB SER A 18 -9.187 0.685 6.843 1.00 2.71 C ATOM 238 OG SER A 18 -8.906 2.032 6.499 1.00 3.39 O ATOM 0 H SER A 18 -11.073 1.972 5.775 1.00 1.91 H new ATOM 0 HA SER A 18 -9.671 -0.478 5.103 1.00 2.27 H new ATOM 0 HB2 SER A 18 -9.570 0.641 7.862 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.266 0.103 6.823 1.00 2.71 H new ATOM 0 HG SER A 18 -8.253 2.401 7.130 1.00 3.39 H new ATOM 244 N GLN A 19 -11.247 -2.127 6.074 1.00 2.13 N ATOM 245 CA GLN A 19 -12.077 -3.168 6.684 1.00 2.49 C ATOM 246 C GLN A 19 -11.387 -4.532 6.615 1.00 2.28 C ATOM 247 O GLN A 19 -10.449 -4.722 5.846 1.00 2.07 O ATOM 248 CB GLN A 19 -13.437 -3.235 5.983 1.00 2.82 C ATOM 249 CG GLN A 19 -14.577 -2.665 6.813 1.00 3.40 C ATOM 250 CD GLN A 19 -15.499 -3.743 7.351 1.00 4.01 C ATOM 251 OE1 GLN A 19 -16.556 -4.012 6.779 1.00 4.50 O ATOM 252 NE2 GLN A 19 -15.104 -4.369 8.454 1.00 4.46 N ATOM 0 H GLN A 19 -10.801 -2.404 5.199 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.225 -2.912 7.733 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.378 -2.691 5.040 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.660 -4.274 5.739 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.166 -2.094 7.646 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -15.154 -1.969 6.203 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -14.221 -4.115 8.896 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -15.684 -5.104 8.859 1.00 4.46 H new ATOM 261 N ASN A 20 -11.868 -5.481 7.421 1.00 2.65 N ATOM 262 CA ASN A 20 -11.301 -6.834 7.447 1.00 2.67 C ATOM 263 C ASN A 20 -11.362 -7.485 6.067 1.00 2.02 C ATOM 264 O ASN A 20 -10.391 -8.094 5.618 1.00 2.36 O ATOM 265 CB ASN A 20 -12.043 -7.707 8.469 1.00 3.28 C ATOM 266 CG ASN A 20 -11.116 -8.317 9.504 1.00 4.11 C ATOM 267 OD1 ASN A 20 -11.110 -9.530 9.709 1.00 4.65 O ATOM 268 ND2 ASN A 20 -10.328 -7.476 10.166 1.00 4.67 N ATOM 0 H ASN A 20 -12.647 -5.339 8.064 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.255 -6.750 7.741 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -12.798 -7.105 8.974 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -12.570 -8.504 7.945 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -9.686 -7.830 10.875 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -10.365 -6.477 9.965 1.00 4.67 H new ATOM 275 N SER A 21 -12.506 -7.343 5.393 1.00 1.75 N ATOM 276 CA SER A 21 -12.685 -7.914 4.059 1.00 1.96 C ATOM 277 C SER A 21 -11.700 -7.292 3.062 1.00 1.96 C ATOM 278 O SER A 21 -11.323 -7.924 2.075 1.00 2.67 O ATOM 279 CB SER A 21 -14.126 -7.711 3.586 1.00 2.65 C ATOM 280 OG SER A 21 -14.382 -8.442 2.398 1.00 3.14 O ATOM 0 H SER A 21 -13.318 -6.839 5.749 1.00 1.75 H new ATOM 0 HA SER A 21 -12.481 -8.983 4.113 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.816 -8.028 4.368 1.00 2.65 H new ATOM 0 HB3 SER A 21 -14.308 -6.651 3.411 1.00 2.65 H new ATOM 0 HG SER A 21 -15.310 -8.296 2.118 1.00 3.14 H new ATOM 286 N ASN A 22 -11.283 -6.055 3.335 1.00 1.45 N ATOM 287 CA ASN A 22 -10.336 -5.345 2.477 1.00 1.59 C ATOM 288 C ASN A 22 -9.654 -4.216 3.252 1.00 1.50 C ATOM 289 O ASN A 22 -10.153 -3.090 3.290 1.00 1.99 O ATOM 290 CB ASN A 22 -11.036 -4.785 1.231 1.00 2.13 C ATOM 291 CG ASN A 22 -12.376 -4.127 1.536 1.00 2.62 C ATOM 292 OD1 ASN A 22 -12.696 -3.831 2.689 1.00 3.11 O ATOM 293 ND2 ASN A 22 -13.170 -3.895 0.495 1.00 3.14 N ATOM 0 H ASN A 22 -11.589 -5.522 4.149 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.577 -6.057 2.152 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -10.382 -4.056 0.752 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -11.190 -5.593 0.516 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -14.080 -3.457 0.636 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -12.869 -4.155 -0.444 1.00 3.14 H new ATOM 300 N VAL A 23 -8.516 -4.523 3.876 1.00 1.22 N ATOM 301 CA VAL A 23 -7.779 -3.525 4.650 1.00 1.33 C ATOM 302 C VAL A 23 -6.881 -2.692 3.741 1.00 1.18 C ATOM 303 O VAL A 23 -5.976 -3.219 3.095 1.00 1.44 O ATOM 304 CB VAL A 23 -6.912 -4.160 5.763 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.769 -4.582 6.946 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.117 -5.341 5.228 1.00 1.50 C ATOM 0 H VAL A 23 -8.087 -5.448 3.861 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.529 -2.890 5.122 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.206 -3.404 6.107 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.136 -5.025 7.714 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.279 -3.710 7.355 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.507 -5.314 6.618 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.516 -5.769 6.031 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.802 -6.097 4.845 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.462 -5.005 4.424 1.00 1.50 H new ATOM 316 N ILE A 24 -7.142 -1.387 3.695 1.00 0.95 N ATOM 317 CA ILE A 24 -6.356 -0.482 2.864 1.00 0.84 C ATOM 318 C ILE A 24 -5.009 -0.183 3.523 1.00 0.93 C ATOM 319 O ILE A 24 -4.908 0.656 4.420 1.00 1.20 O ATOM 320 CB ILE A 24 -7.125 0.829 2.569 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.363 1.672 1.547 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.381 1.624 3.845 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.245 2.646 0.798 1.00 1.07 C ATOM 0 H ILE A 24 -7.889 -0.935 4.222 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.174 -0.978 1.911 1.00 0.84 H new ATOM 0 HB ILE A 24 -8.095 0.564 2.149 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.575 2.225 2.058 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.875 1.010 0.831 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.923 2.538 3.602 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.974 1.024 4.535 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.430 1.879 4.312 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.641 3.212 0.089 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -8.018 2.097 0.260 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.713 3.331 1.505 1.00 1.07 H new ATOM 335 N LEU A 25 -3.978 -0.899 3.082 1.00 0.83 N ATOM 336 CA LEU A 25 -2.637 -0.737 3.637 1.00 0.96 C ATOM 337 C LEU A 25 -1.816 0.265 2.835 1.00 0.97 C ATOM 338 O LEU A 25 -2.008 0.421 1.627 1.00 0.91 O ATOM 339 CB LEU A 25 -1.901 -2.082 3.678 1.00 1.00 C ATOM 340 CG LEU A 25 -2.797 -3.312 3.838 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.964 -4.587 3.846 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.622 -3.206 5.114 1.00 2.07 C ATOM 0 H LEU A 25 -4.045 -1.597 2.342 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.753 -0.356 4.652 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.324 -2.190 2.760 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -1.188 -2.062 4.502 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.478 -3.354 2.988 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.620 -5.450 3.961 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.417 -4.670 2.907 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -1.258 -4.555 4.676 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -4.254 -4.089 5.213 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.955 -3.139 5.974 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -4.248 -2.315 5.070 1.00 2.07 H new ATOM 354 N PHE A 26 -0.892 0.928 3.521 1.00 1.12 N ATOM 355 CA PHE A 26 -0.017 1.910 2.891 1.00 1.20 C ATOM 356 C PHE A 26 1.383 1.332 2.719 1.00 1.32 C ATOM 357 O PHE A 26 1.814 0.489 3.509 1.00 1.44 O ATOM 358 CB PHE A 26 0.041 3.189 3.730 1.00 1.34 C ATOM 359 CG PHE A 26 -1.152 4.087 3.553 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.440 3.571 3.583 1.00 1.45 C ATOM 361 CD2 PHE A 26 -0.988 5.448 3.359 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.536 4.393 3.422 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.080 6.276 3.197 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.356 5.749 3.228 1.00 1.79 C ATOM 0 H PHE A 26 -0.729 0.802 4.520 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.421 2.156 1.909 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.127 2.918 4.782 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.943 3.743 3.469 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.586 2.512 3.734 1.00 1.45 H new ATOM 0 HD2 PHE A 26 0.007 5.867 3.334 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.533 3.978 3.448 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -1.937 7.336 3.046 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.212 6.396 3.101 1.00 1.79 H new ATOM 374 N CYS A 27 2.084 1.779 1.683 1.00 1.41 N ATOM 375 CA CYS A 27 3.435 1.291 1.416 1.00 1.61 C ATOM 376 C CYS A 27 4.418 1.749 2.496 1.00 1.74 C ATOM 377 O CYS A 27 4.020 2.304 3.523 1.00 1.77 O ATOM 378 CB CYS A 27 3.909 1.798 0.052 1.00 1.85 C ATOM 379 SG CYS A 27 3.642 0.640 -1.327 1.00 2.57 S ATOM 0 H CYS A 27 1.744 2.473 1.018 1.00 1.41 H new ATOM 0 HA CYS A 27 3.404 0.201 1.419 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.394 2.732 -0.172 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.973 2.027 0.115 1.00 1.85 H new ATOM 384 N ASP A 28 5.705 1.519 2.241 1.00 1.97 N ATOM 385 CA ASP A 28 6.765 1.906 3.167 1.00 2.26 C ATOM 386 C ASP A 28 7.728 2.915 2.531 1.00 1.98 C ATOM 387 O ASP A 28 8.513 3.554 3.234 1.00 2.42 O ATOM 388 CB ASP A 28 7.535 0.664 3.627 1.00 2.91 C ATOM 389 CG ASP A 28 8.071 0.789 5.045 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.455 1.511 5.861 1.00 4.50 O ATOM 391 OD2 ASP A 28 9.107 0.160 5.340 1.00 4.25 O ATOM 0 H ASP A 28 6.040 1.062 1.393 1.00 1.97 H new ATOM 0 HA ASP A 28 6.300 2.386 4.028 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.880 -0.205 3.567 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.366 0.485 2.945 1.00 2.91 H new ATOM 396 N MET A 29 7.677 3.048 1.199 1.00 1.83 N ATOM 397 CA MET A 29 8.557 3.969 0.484 1.00 2.30 C ATOM 398 C MET A 29 7.757 4.998 -0.320 1.00 2.71 C ATOM 399 O MET A 29 7.809 6.193 -0.032 1.00 3.26 O ATOM 400 CB MET A 29 9.488 3.184 -0.445 1.00 2.40 C ATOM 401 CG MET A 29 10.926 3.121 0.042 1.00 2.84 C ATOM 402 SD MET A 29 11.903 4.539 -0.495 1.00 3.41 S ATOM 403 CE MET A 29 13.525 4.087 0.113 1.00 3.85 C ATOM 0 H MET A 29 7.035 2.529 0.600 1.00 1.83 H new ATOM 0 HA MET A 29 9.151 4.510 1.221 1.00 2.30 H new ATOM 0 HB2 MET A 29 9.106 2.169 -0.555 1.00 2.40 H new ATOM 0 HB3 MET A 29 9.469 3.640 -1.435 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.935 3.070 1.131 1.00 2.84 H new ATOM 0 HG3 MET A 29 11.390 2.205 -0.324 1.00 2.84 H new ATOM 0 HE1 MET A 29 14.240 4.869 -0.143 1.00 3.85 H new ATOM 0 HE2 MET A 29 13.488 3.970 1.196 1.00 3.85 H new ATOM 0 HE3 MET A 29 13.836 3.147 -0.343 1.00 3.85 H new ATOM 413 N CYS A 30 7.028 4.525 -1.334 1.00 2.69 N ATOM 414 CA CYS A 30 6.227 5.407 -2.188 1.00 3.19 C ATOM 415 C CYS A 30 4.945 5.879 -1.484 1.00 2.97 C ATOM 416 O CYS A 30 4.446 6.969 -1.771 1.00 3.58 O ATOM 417 CB CYS A 30 5.894 4.709 -3.513 1.00 4.05 C ATOM 418 SG CYS A 30 4.484 3.560 -3.435 1.00 5.06 S ATOM 0 H CYS A 30 6.976 3.537 -1.584 1.00 2.69 H new ATOM 0 HA CYS A 30 6.825 6.294 -2.398 1.00 3.19 H new ATOM 0 HB2 CYS A 30 5.684 5.469 -4.266 1.00 4.05 H new ATOM 0 HB3 CYS A 30 6.774 4.161 -3.850 1.00 4.05 H new ATOM 423 N ASN A 31 4.428 5.057 -0.561 1.00 2.45 N ATOM 424 CA ASN A 31 3.214 5.382 0.205 1.00 2.64 C ATOM 425 C ASN A 31 1.926 5.006 -0.543 1.00 2.09 C ATOM 426 O ASN A 31 0.864 5.577 -0.285 1.00 2.28 O ATOM 427 CB ASN A 31 3.189 6.869 0.586 1.00 3.36 C ATOM 428 CG ASN A 31 2.673 7.100 1.994 1.00 4.18 C ATOM 429 OD1 ASN A 31 1.467 7.206 2.216 1.00 4.78 O ATOM 430 ND2 ASN A 31 3.585 7.183 2.958 1.00 4.65 N ATOM 0 H ASN A 31 4.836 4.153 -0.324 1.00 2.45 H new ATOM 0 HA ASN A 31 3.250 4.780 1.113 1.00 2.64 H new ATOM 0 HB2 ASN A 31 4.195 7.280 0.499 1.00 3.36 H new ATOM 0 HB3 ASN A 31 2.561 7.411 -0.121 1.00 3.36 H new ATOM 0 HD21 ASN A 31 3.294 7.340 3.923 1.00 4.65 H new ATOM 0 HD22 ASN A 31 4.575 7.090 2.733 1.00 4.65 H new ATOM 437 N LEU A 32 2.016 4.032 -1.454 1.00 1.69 N ATOM 438 CA LEU A 32 0.854 3.575 -2.212 1.00 1.44 C ATOM 439 C LEU A 32 -0.224 3.032 -1.273 1.00 1.30 C ATOM 440 O LEU A 32 0.083 2.349 -0.295 1.00 1.46 O ATOM 441 CB LEU A 32 1.272 2.489 -3.204 1.00 1.76 C ATOM 442 CG LEU A 32 0.347 2.312 -4.409 1.00 1.62 C ATOM 443 CD1 LEU A 32 1.165 2.132 -5.679 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.582 1.127 -4.197 1.00 2.03 C ATOM 0 H LEU A 32 2.883 3.546 -1.682 1.00 1.69 H new ATOM 0 HA LEU A 32 0.443 4.424 -2.758 1.00 1.44 H new ATOM 0 HB2 LEU A 32 2.274 2.718 -3.567 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.335 1.539 -2.673 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.263 3.209 -4.515 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.494 2.007 -6.529 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.791 3.011 -5.836 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.797 1.249 -5.583 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.233 1.016 -5.064 1.00 2.03 H new ATOM 0 HD22 LEU A 32 0.009 0.220 -4.068 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.188 1.295 -3.307 1.00 2.03 H new ATOM 456 N ALA A 33 -1.485 3.340 -1.573 1.00 1.17 N ATOM 457 CA ALA A 33 -2.604 2.883 -0.752 1.00 1.05 C ATOM 458 C ALA A 33 -3.513 1.939 -1.534 1.00 0.96 C ATOM 459 O ALA A 33 -4.193 2.357 -2.470 1.00 1.10 O ATOM 460 CB ALA A 33 -3.400 4.073 -0.233 1.00 1.13 C ATOM 0 H ALA A 33 -1.757 3.904 -2.378 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.196 2.333 0.096 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.230 3.717 0.377 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -2.752 4.708 0.371 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -3.788 4.646 -1.075 1.00 1.13 H new ATOM 466 N VAL A 34 -3.523 0.665 -1.136 1.00 0.82 N ATOM 467 CA VAL A 34 -4.355 -0.344 -1.792 1.00 0.77 C ATOM 468 C VAL A 34 -4.687 -1.471 -0.827 1.00 0.66 C ATOM 469 O VAL A 34 -3.846 -1.874 -0.021 1.00 0.62 O ATOM 470 CB VAL A 34 -3.666 -0.963 -3.033 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.613 0.021 -4.191 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.270 -1.463 -2.689 1.00 0.76 C ATOM 0 H VAL A 34 -2.963 0.308 -0.362 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.261 0.170 -2.113 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.268 -1.815 -3.348 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -3.123 -0.448 -5.044 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.626 0.311 -4.469 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.052 0.906 -3.891 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.808 -1.893 -3.578 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.663 -0.631 -2.331 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.337 -2.224 -1.911 1.00 0.76 H new ATOM 482 N HIS A 35 -5.903 -2.002 -0.923 1.00 0.69 N ATOM 483 CA HIS A 35 -6.301 -3.110 -0.062 1.00 0.66 C ATOM 484 C HIS A 35 -5.458 -4.337 -0.393 1.00 0.59 C ATOM 485 O HIS A 35 -5.299 -4.686 -1.564 1.00 0.67 O ATOM 486 CB HIS A 35 -7.789 -3.446 -0.229 1.00 0.77 C ATOM 487 CG HIS A 35 -8.711 -2.278 -0.052 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.334 -1.694 -1.126 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.097 -1.643 1.082 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.083 -0.724 -0.630 1.00 1.55 C ATOM 491 NE2 HIS A 35 -9.970 -0.655 0.704 1.00 1.49 N ATOM 0 H HIS A 35 -6.620 -1.689 -1.578 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.138 -2.812 0.974 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.944 -3.869 -1.222 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.058 -4.218 0.492 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.779 -1.871 2.088 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.706 -0.071 -1.223 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.443 0.006 1.320 1.00 1.49 H new ATOM 499 N GLN A 36 -4.919 -4.993 0.631 1.00 0.62 N ATOM 500 CA GLN A 36 -4.095 -6.189 0.419 1.00 0.70 C ATOM 501 C GLN A 36 -4.883 -7.289 -0.300 1.00 0.75 C ATOM 502 O GLN A 36 -4.293 -8.191 -0.893 1.00 0.89 O ATOM 503 CB GLN A 36 -3.529 -6.720 1.743 1.00 0.86 C ATOM 504 CG GLN A 36 -4.556 -6.849 2.862 1.00 0.88 C ATOM 505 CD GLN A 36 -5.125 -8.251 2.984 1.00 0.98 C ATOM 506 OE1 GLN A 36 -4.979 -9.078 2.086 1.00 1.59 O ATOM 507 NE2 GLN A 36 -5.779 -8.528 4.106 1.00 0.99 N ATOM 0 H GLN A 36 -5.034 -4.724 1.608 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.260 -5.895 -0.217 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.079 -7.697 1.566 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.730 -6.056 2.074 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.093 -6.567 3.808 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.370 -6.146 2.684 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -5.879 -7.814 4.828 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.182 -9.455 4.246 1.00 0.99 H new ATOM 516 N GLU A 37 -6.217 -7.191 -0.274 1.00 0.74 N ATOM 517 CA GLU A 37 -7.076 -8.157 -0.954 1.00 0.87 C ATOM 518 C GLU A 37 -7.320 -7.706 -2.388 1.00 0.92 C ATOM 519 O GLU A 37 -7.596 -8.513 -3.276 1.00 1.09 O ATOM 520 CB GLU A 37 -8.411 -8.308 -0.219 1.00 0.93 C ATOM 521 CG GLU A 37 -8.781 -9.755 0.068 1.00 1.48 C ATOM 522 CD GLU A 37 -8.834 -10.068 1.551 1.00 1.94 C ATOM 523 OE1 GLU A 37 -7.789 -9.947 2.222 1.00 2.59 O ATOM 524 OE2 GLU A 37 -9.920 -10.435 2.041 1.00 2.46 O ATOM 0 H GLU A 37 -6.722 -6.450 0.212 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.576 -9.125 -0.958 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.364 -7.759 0.722 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.200 -7.850 -0.816 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -9.751 -9.972 -0.379 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -8.055 -10.412 -0.411 1.00 1.48 H new ATOM 531 N CYS A 38 -7.199 -6.398 -2.596 1.00 0.83 N ATOM 532 CA CYS A 38 -7.381 -5.787 -3.892 1.00 0.95 C ATOM 533 C CYS A 38 -6.154 -6.034 -4.762 1.00 1.02 C ATOM 534 O CYS A 38 -6.267 -6.311 -5.957 1.00 1.19 O ATOM 535 CB CYS A 38 -7.593 -4.287 -3.707 1.00 0.94 C ATOM 536 SG CYS A 38 -9.251 -3.693 -4.166 1.00 1.48 S ATOM 0 H CYS A 38 -6.969 -5.733 -1.857 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.250 -6.224 -4.383 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.407 -4.033 -2.663 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.852 -3.753 -4.302 1.00 0.94 H new ATOM 541 N TYR A 39 -4.979 -5.921 -4.146 1.00 0.92 N ATOM 542 CA TYR A 39 -3.719 -6.126 -4.852 1.00 1.03 C ATOM 543 C TYR A 39 -3.446 -7.613 -5.102 1.00 1.18 C ATOM 544 O TYR A 39 -2.788 -7.972 -6.079 1.00 1.37 O ATOM 545 CB TYR A 39 -2.561 -5.507 -4.062 1.00 0.96 C ATOM 546 CG TYR A 39 -1.358 -5.160 -4.915 1.00 1.12 C ATOM 547 CD1 TYR A 39 -1.272 -3.934 -5.562 1.00 1.53 C ATOM 548 CD2 TYR A 39 -0.306 -6.057 -5.065 1.00 1.68 C ATOM 549 CE1 TYR A 39 -0.172 -3.611 -6.336 1.00 1.72 C ATOM 550 CE2 TYR A 39 0.797 -5.740 -5.835 1.00 1.87 C ATOM 551 CZ TYR A 39 0.859 -4.516 -6.469 1.00 1.59 C ATOM 552 OH TYR A 39 1.957 -4.197 -7.236 1.00 1.87 O ATOM 0 H TYR A 39 -4.875 -5.688 -3.158 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.800 -5.633 -5.821 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.914 -4.604 -3.564 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.253 -6.202 -3.281 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -2.077 -3.221 -5.459 1.00 1.53 H new ATOM 0 HD2 TYR A 39 -0.352 -7.017 -4.572 1.00 1.68 H new ATOM 0 HE1 TYR A 39 -0.121 -2.654 -6.834 1.00 1.72 H new ATOM 0 HE2 TYR A 39 1.607 -6.447 -5.940 1.00 1.87 H new ATOM 0 HH TYR A 39 2.100 -3.228 -7.215 1.00 1.87 H new ATOM 562 N GLY A 40 -3.952 -8.469 -4.212 1.00 1.18 N ATOM 563 CA GLY A 40 -3.748 -9.905 -4.350 1.00 1.43 C ATOM 564 C GLY A 40 -2.749 -10.455 -3.344 1.00 1.35 C ATOM 565 O GLY A 40 -2.076 -11.454 -3.612 1.00 1.68 O ATOM 0 H GLY A 40 -4.500 -8.193 -3.397 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.702 -10.417 -4.225 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.399 -10.123 -5.359 1.00 1.43 H new ATOM 569 N VAL A 41 -2.654 -9.806 -2.183 1.00 1.19 N ATOM 570 CA VAL A 41 -1.740 -10.231 -1.128 1.00 1.17 C ATOM 571 C VAL A 41 -2.479 -11.075 -0.089 1.00 1.34 C ATOM 572 O VAL A 41 -3.605 -10.749 0.285 1.00 1.45 O ATOM 573 CB VAL A 41 -1.089 -9.013 -0.432 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.004 -9.459 0.537 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.525 -8.044 -1.465 1.00 1.28 C ATOM 0 H VAL A 41 -3.204 -8.979 -1.951 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.956 -10.831 -1.591 1.00 1.17 H new ATOM 0 HB VAL A 41 -1.859 -8.495 0.139 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.439 -8.585 1.014 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.440 -10.106 1.298 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.767 -10.006 -0.006 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.071 -7.193 -0.956 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.229 -8.552 -2.067 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.329 -7.693 -2.112 1.00 1.28 H new ATOM 585 N PRO A 42 -1.859 -12.176 0.389 1.00 1.57 N ATOM 586 CA PRO A 42 -2.477 -13.063 1.386 1.00 1.85 C ATOM 587 C PRO A 42 -3.035 -12.298 2.586 1.00 1.54 C ATOM 588 O PRO A 42 -4.212 -12.430 2.920 1.00 1.66 O ATOM 589 CB PRO A 42 -1.325 -13.976 1.813 1.00 2.31 C ATOM 590 CG PRO A 42 -0.403 -13.997 0.645 1.00 2.31 C ATOM 591 CD PRO A 42 -0.516 -12.644 -0.006 1.00 1.78 C ATOM 0 HA PRO A 42 -3.333 -13.600 0.977 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -0.826 -13.593 2.704 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -1.682 -14.977 2.053 1.00 2.31 H new ATOM 0 HG2 PRO A 42 0.622 -14.192 0.962 1.00 2.31 H new ATOM 0 HG3 PRO A 42 -0.677 -14.788 -0.053 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.263 -11.966 0.343 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.418 -12.712 -1.089 1.00 1.78 H new ATOM 599 N TYR A 43 -2.182 -11.499 3.227 1.00 1.33 N ATOM 600 CA TYR A 43 -2.588 -10.712 4.390 1.00 1.25 C ATOM 601 C TYR A 43 -1.514 -9.688 4.763 1.00 1.39 C ATOM 602 O TYR A 43 -0.505 -9.554 4.066 1.00 1.72 O ATOM 603 CB TYR A 43 -2.885 -11.628 5.591 1.00 1.44 C ATOM 604 CG TYR A 43 -1.934 -12.803 5.746 1.00 1.93 C ATOM 605 CD1 TYR A 43 -0.606 -12.726 5.335 1.00 2.76 C ATOM 606 CD2 TYR A 43 -2.374 -13.991 6.309 1.00 2.52 C ATOM 607 CE1 TYR A 43 0.250 -13.802 5.482 1.00 3.65 C ATOM 608 CE2 TYR A 43 -1.524 -15.071 6.460 1.00 3.43 C ATOM 609 CZ TYR A 43 -0.213 -14.971 6.045 1.00 3.86 C ATOM 610 OH TYR A 43 0.635 -16.046 6.192 1.00 4.92 O ATOM 0 H TYR A 43 -1.205 -11.380 2.960 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.499 -10.175 4.126 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -2.854 -11.031 6.502 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -3.901 -12.011 5.496 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -0.238 -11.811 4.894 1.00 2.76 H new ATOM 0 HD2 TYR A 43 -3.400 -14.074 6.636 1.00 2.52 H new ATOM 0 HE1 TYR A 43 1.277 -13.726 5.157 1.00 3.65 H new ATOM 0 HE2 TYR A 43 -1.885 -15.988 6.901 1.00 3.43 H new ATOM 0 HH TYR A 43 0.151 -16.790 6.607 1.00 4.92 H new ATOM 620 N ILE A 44 -1.737 -8.967 5.863 1.00 1.56 N ATOM 621 CA ILE A 44 -0.783 -7.956 6.323 1.00 1.89 C ATOM 622 C ILE A 44 0.567 -8.591 6.677 1.00 2.05 C ATOM 623 O ILE A 44 0.635 -9.503 7.504 1.00 2.28 O ATOM 624 CB ILE A 44 -1.320 -7.151 7.538 1.00 2.26 C ATOM 625 CG1 ILE A 44 -1.315 -7.990 8.828 1.00 2.82 C ATOM 626 CG2 ILE A 44 -2.719 -6.622 7.255 1.00 2.63 C ATOM 627 CD1 ILE A 44 -2.129 -9.264 8.747 1.00 3.46 C ATOM 0 H ILE A 44 -2.566 -9.063 6.450 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.645 -7.261 5.495 1.00 1.89 H new ATOM 0 HB ILE A 44 -0.648 -6.307 7.691 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -0.285 -8.246 9.077 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -1.698 -7.380 9.646 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -3.077 -6.061 8.118 1.00 2.63 H new ATOM 0 HG22 ILE A 44 -2.691 -5.968 6.383 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -3.391 -7.458 7.061 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -2.071 -9.794 9.698 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -3.169 -9.018 8.531 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -1.734 -9.898 7.953 1.00 3.46 H new ATOM 639 N PRO A 45 1.660 -8.123 6.042 1.00 2.07 N ATOM 640 CA PRO A 45 3.013 -8.651 6.283 1.00 2.37 C ATOM 641 C PRO A 45 3.503 -8.378 7.708 1.00 2.75 C ATOM 642 O PRO A 45 2.729 -7.947 8.568 1.00 2.88 O ATOM 643 CB PRO A 45 3.886 -7.899 5.263 1.00 2.32 C ATOM 644 CG PRO A 45 2.930 -7.334 4.268 1.00 2.13 C ATOM 645 CD PRO A 45 1.670 -7.053 5.030 1.00 1.97 C ATOM 0 HA PRO A 45 3.047 -9.735 6.173 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.464 -7.110 5.745 1.00 2.32 H new ATOM 0 HB3 PRO A 45 4.600 -8.570 4.786 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.326 -6.424 3.817 1.00 2.13 H new ATOM 0 HG3 PRO A 45 2.748 -8.038 3.456 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.685 -6.063 5.487 1.00 1.97 H new ATOM 0 HD3 PRO A 45 0.790 -7.094 4.388 1.00 1.97 H new ATOM 653 N GLU A 46 4.788 -8.632 7.952 1.00 3.10 N ATOM 654 CA GLU A 46 5.377 -8.414 9.273 1.00 3.50 C ATOM 655 C GLU A 46 5.478 -6.922 9.593 1.00 3.03 C ATOM 656 O GLU A 46 4.989 -6.469 10.629 1.00 3.32 O ATOM 657 CB GLU A 46 6.759 -9.067 9.361 1.00 3.94 C ATOM 658 CG GLU A 46 7.175 -9.415 10.784 1.00 4.72 C ATOM 659 CD GLU A 46 8.556 -10.041 10.863 1.00 5.19 C ATOM 660 OE1 GLU A 46 8.850 -10.942 10.051 1.00 5.58 O ATOM 661 OE2 GLU A 46 9.342 -9.629 11.741 1.00 5.53 O ATOM 0 H GLU A 46 5.440 -8.988 7.254 1.00 3.10 H new ATOM 0 HA GLU A 46 4.721 -8.877 10.010 1.00 3.50 H new ATOM 0 HB2 GLU A 46 6.763 -9.975 8.757 1.00 3.94 H new ATOM 0 HB3 GLU A 46 7.499 -8.393 8.929 1.00 3.94 H new ATOM 0 HG2 GLU A 46 7.157 -8.511 11.393 1.00 4.72 H new ATOM 0 HG3 GLU A 46 6.446 -10.103 11.212 1.00 4.72 H new ATOM 668 N GLY A 47 6.114 -6.165 8.697 1.00 2.57 N ATOM 669 CA GLY A 47 6.265 -4.732 8.899 1.00 2.25 C ATOM 670 C GLY A 47 5.234 -3.932 8.124 1.00 1.99 C ATOM 671 O GLY A 47 4.036 -4.020 8.403 1.00 2.73 O ATOM 0 H GLY A 47 6.527 -6.520 7.835 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.175 -4.505 9.961 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.265 -4.427 8.592 1.00 2.25 H new ATOM 675 N GLN A 48 5.699 -3.155 7.148 1.00 1.64 N ATOM 676 CA GLN A 48 4.808 -2.340 6.323 1.00 2.18 C ATOM 677 C GLN A 48 4.535 -3.035 4.983 1.00 1.91 C ATOM 678 O GLN A 48 4.645 -4.259 4.881 1.00 1.93 O ATOM 679 CB GLN A 48 5.434 -0.956 6.099 1.00 2.91 C ATOM 680 CG GLN A 48 4.432 0.188 6.161 1.00 3.68 C ATOM 681 CD GLN A 48 4.293 0.766 7.559 1.00 4.64 C ATOM 682 OE1 GLN A 48 3.247 0.633 8.194 1.00 5.09 O ATOM 683 NE2 GLN A 48 5.347 1.415 8.044 1.00 5.34 N ATOM 0 H GLN A 48 6.687 -3.072 6.909 1.00 1.64 H new ATOM 0 HA GLN A 48 3.856 -2.216 6.840 1.00 2.18 H new ATOM 0 HB2 GLN A 48 6.207 -0.791 6.850 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.926 -0.943 5.127 1.00 2.91 H new ATOM 0 HG2 GLN A 48 4.743 0.976 5.475 1.00 3.68 H new ATOM 0 HG3 GLN A 48 3.459 -0.167 5.820 1.00 3.68 H new ATOM 0 HE21 GLN A 48 6.195 1.502 7.483 1.00 5.34 H new ATOM 0 HE22 GLN A 48 5.308 1.826 8.977 1.00 5.34 H new ATOM 692 N TRP A 49 4.181 -2.255 3.957 1.00 2.10 N ATOM 693 CA TRP A 49 3.905 -2.806 2.638 1.00 1.86 C ATOM 694 C TRP A 49 4.845 -2.215 1.588 1.00 1.50 C ATOM 695 O TRP A 49 5.197 -1.039 1.655 1.00 1.57 O ATOM 696 CB TRP A 49 2.451 -2.534 2.238 1.00 2.07 C ATOM 697 CG TRP A 49 2.021 -3.317 1.038 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.992 -4.675 0.925 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.574 -2.798 -0.221 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.554 -5.035 -0.326 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.289 -3.901 -1.048 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.385 -1.509 -0.729 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.827 -3.755 -2.353 1.00 0.99 C ATOM 704 CZ3 TRP A 49 0.926 -1.366 -2.025 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.651 -2.483 -2.823 1.00 1.26 C ATOM 0 H TRP A 49 4.080 -1.242 4.020 1.00 2.10 H new ATOM 0 HA TRP A 49 4.070 -3.882 2.686 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.798 -2.776 3.076 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.328 -1.470 2.034 1.00 2.07 H new ATOM 0 HD1 TRP A 49 2.273 -5.367 1.705 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.444 -5.991 -0.663 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.594 -0.642 -0.120 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.615 -4.615 -2.971 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 0.777 -0.376 -2.429 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.292 -2.337 -3.831 1.00 1.26 H new ATOM 716 N LEU A 50 5.230 -3.033 0.613 1.00 1.29 N ATOM 717 CA LEU A 50 6.108 -2.588 -0.466 1.00 1.10 C ATOM 718 C LEU A 50 5.574 -3.082 -1.805 1.00 1.01 C ATOM 719 O LEU A 50 5.710 -4.262 -2.137 1.00 1.05 O ATOM 720 CB LEU A 50 7.544 -3.092 -0.264 1.00 1.13 C ATOM 721 CG LEU A 50 8.352 -2.395 0.841 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.333 -0.882 0.656 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.825 -2.780 2.217 1.00 2.25 C ATOM 0 H LEU A 50 4.947 -4.011 0.547 1.00 1.29 H new ATOM 0 HA LEU A 50 6.126 -1.498 -0.456 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.506 -4.158 -0.041 1.00 1.13 H new ATOM 0 HB3 LEU A 50 8.083 -2.982 -1.205 1.00 1.13 H new ATOM 0 HG LEU A 50 9.387 -2.730 0.768 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.912 -0.411 1.451 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.769 -0.628 -0.310 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.304 -0.524 0.695 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.411 -2.276 2.985 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.780 -2.481 2.303 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.906 -3.859 2.349 1.00 2.25 H new ATOM 735 N CYS A 51 4.966 -2.178 -2.571 1.00 1.04 N ATOM 736 CA CYS A 51 4.411 -2.522 -3.878 1.00 1.10 C ATOM 737 C CYS A 51 5.492 -3.114 -4.788 1.00 1.15 C ATOM 738 O CYS A 51 6.681 -3.058 -4.469 1.00 1.15 O ATOM 739 CB CYS A 51 3.767 -1.284 -4.523 1.00 1.28 C ATOM 740 SG CYS A 51 4.920 0.091 -4.848 1.00 2.02 S ATOM 0 H CYS A 51 4.845 -1.200 -2.308 1.00 1.04 H new ATOM 0 HA CYS A 51 3.639 -3.279 -3.740 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.302 -1.581 -5.463 1.00 1.28 H new ATOM 0 HB3 CYS A 51 2.969 -0.925 -3.873 1.00 1.28 H new ATOM 745 N ARG A 52 5.078 -3.696 -5.916 1.00 1.26 N ATOM 746 CA ARG A 52 6.020 -4.313 -6.857 1.00 1.42 C ATOM 747 C ARG A 52 7.115 -3.335 -7.299 1.00 1.50 C ATOM 748 O ARG A 52 8.223 -3.753 -7.636 1.00 1.61 O ATOM 749 CB ARG A 52 5.283 -4.852 -8.085 1.00 1.61 C ATOM 750 CG ARG A 52 4.642 -6.213 -7.862 1.00 1.88 C ATOM 751 CD ARG A 52 4.347 -6.917 -9.179 1.00 2.15 C ATOM 752 NE ARG A 52 4.372 -8.374 -9.041 1.00 2.66 N ATOM 753 CZ ARG A 52 4.476 -9.223 -10.068 1.00 3.21 C ATOM 754 NH1 ARG A 52 4.563 -8.767 -11.315 1.00 3.46 N ATOM 755 NH2 ARG A 52 4.492 -10.532 -9.847 1.00 4.03 N ATOM 0 H ARG A 52 4.100 -3.754 -6.201 1.00 1.26 H new ATOM 0 HA ARG A 52 6.499 -5.139 -6.331 1.00 1.42 H new ATOM 0 HB2 ARG A 52 4.511 -4.140 -8.377 1.00 1.61 H new ATOM 0 HB3 ARG A 52 5.984 -4.922 -8.917 1.00 1.61 H new ATOM 0 HG2 ARG A 52 5.304 -6.833 -7.258 1.00 1.88 H new ATOM 0 HG3 ARG A 52 3.717 -6.092 -7.298 1.00 1.88 H new ATOM 0 HD2 ARG A 52 3.369 -6.605 -9.546 1.00 2.15 H new ATOM 0 HD3 ARG A 52 5.080 -6.611 -9.925 1.00 2.15 H new ATOM 0 HE ARG A 52 4.306 -8.766 -8.102 1.00 2.66 H new ATOM 0 HH11 ARG A 52 4.551 -7.763 -11.493 1.00 3.46 H new ATOM 0 HH12 ARG A 52 4.642 -9.422 -12.093 1.00 3.46 H new ATOM 0 HH21 ARG A 52 4.425 -10.889 -8.894 1.00 4.03 H new ATOM 0 HH22 ARG A 52 4.571 -11.181 -10.630 1.00 4.03 H new ATOM 769 N HIS A 53 6.812 -2.037 -7.270 1.00 1.54 N ATOM 770 CA HIS A 53 7.782 -1.008 -7.643 1.00 1.68 C ATOM 771 C HIS A 53 8.623 -0.637 -6.433 1.00 1.52 C ATOM 772 O HIS A 53 9.783 -0.241 -6.552 1.00 1.58 O ATOM 773 CB HIS A 53 7.069 0.233 -8.187 1.00 1.89 C ATOM 774 CG HIS A 53 6.196 -0.048 -9.372 1.00 2.25 C ATOM 775 ND1 HIS A 53 6.521 -0.968 -10.348 1.00 2.70 N ATOM 776 CD2 HIS A 53 4.999 0.474 -9.734 1.00 2.82 C ATOM 777 CE1 HIS A 53 5.563 -0.999 -11.258 1.00 3.10 C ATOM 778 NE2 HIS A 53 4.628 -0.133 -10.908 1.00 3.17 N ATOM 0 H HIS A 53 5.901 -1.673 -6.991 1.00 1.54 H new ATOM 0 HA HIS A 53 8.429 -1.403 -8.426 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.462 0.670 -7.394 1.00 1.89 H new ATOM 0 HB3 HIS A 53 7.815 0.978 -8.464 1.00 1.89 H new ATOM 0 HD2 HIS A 53 4.441 1.228 -9.198 1.00 2.82 H new ATOM 0 HE1 HIS A 53 5.547 -1.625 -12.138 1.00 3.10 H new ATOM 0 HE2 HIS A 53 3.770 0.054 -11.426 1.00 3.17 H new ATOM 787 N CYS A 54 8.006 -0.775 -5.266 1.00 1.39 N ATOM 788 CA CYS A 54 8.632 -0.474 -3.998 1.00 1.32 C ATOM 789 C CYS A 54 9.695 -1.512 -3.660 1.00 1.19 C ATOM 790 O CYS A 54 10.861 -1.174 -3.446 1.00 1.24 O ATOM 791 CB CYS A 54 7.551 -0.465 -2.925 1.00 1.39 C ATOM 792 SG CYS A 54 7.236 1.163 -2.175 1.00 1.89 S ATOM 0 H CYS A 54 7.044 -1.104 -5.180 1.00 1.39 H new ATOM 0 HA CYS A 54 9.122 0.498 -4.052 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.623 -0.835 -3.361 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.834 -1.164 -2.138 1.00 1.39 H new ATOM 797 N LEU A 55 9.283 -2.781 -3.616 1.00 1.11 N ATOM 798 CA LEU A 55 10.201 -3.874 -3.309 1.00 1.12 C ATOM 799 C LEU A 55 11.280 -3.987 -4.379 1.00 1.27 C ATOM 800 O LEU A 55 12.453 -4.197 -4.067 1.00 1.39 O ATOM 801 CB LEU A 55 9.446 -5.203 -3.175 1.00 1.16 C ATOM 802 CG LEU A 55 8.679 -5.663 -4.420 1.00 1.27 C ATOM 803 CD1 LEU A 55 9.529 -6.607 -5.259 1.00 1.51 C ATOM 804 CD2 LEU A 55 7.370 -6.331 -4.021 1.00 1.29 C ATOM 0 H LEU A 55 8.321 -3.074 -3.789 1.00 1.11 H new ATOM 0 HA LEU A 55 10.678 -3.652 -2.355 1.00 1.12 H new ATOM 0 HB2 LEU A 55 10.161 -5.980 -2.904 1.00 1.16 H new ATOM 0 HB3 LEU A 55 8.741 -5.117 -2.348 1.00 1.16 H new ATOM 0 HG LEU A 55 8.449 -4.786 -5.025 1.00 1.27 H new ATOM 0 HD11 LEU A 55 8.965 -6.921 -6.137 1.00 1.51 H new ATOM 0 HD12 LEU A 55 10.438 -6.095 -5.575 1.00 1.51 H new ATOM 0 HD13 LEU A 55 9.794 -7.482 -4.666 1.00 1.51 H new ATOM 0 HD21 LEU A 55 6.838 -6.652 -4.916 1.00 1.29 H new ATOM 0 HD22 LEU A 55 7.580 -7.197 -3.394 1.00 1.29 H new ATOM 0 HD23 LEU A 55 6.754 -5.623 -3.467 1.00 1.29 H new ATOM 816 N GLN A 56 10.879 -3.829 -5.641 1.00 1.35 N ATOM 817 CA GLN A 56 11.818 -3.899 -6.758 1.00 1.57 C ATOM 818 C GLN A 56 12.866 -2.787 -6.653 1.00 1.62 C ATOM 819 O GLN A 56 14.011 -2.963 -7.072 1.00 1.77 O ATOM 820 CB GLN A 56 11.068 -3.799 -8.087 1.00 1.75 C ATOM 821 CG GLN A 56 11.942 -4.030 -9.309 1.00 1.99 C ATOM 822 CD GLN A 56 11.137 -4.085 -10.594 1.00 2.23 C ATOM 823 OE1 GLN A 56 11.001 -5.141 -11.211 1.00 2.65 O ATOM 824 NE2 GLN A 56 10.595 -2.943 -11.001 1.00 2.75 N ATOM 0 H GLN A 56 9.912 -3.652 -5.914 1.00 1.35 H new ATOM 0 HA GLN A 56 12.332 -4.859 -6.717 1.00 1.57 H new ATOM 0 HB2 GLN A 56 10.257 -4.527 -8.090 1.00 1.75 H new ATOM 0 HB3 GLN A 56 10.611 -2.812 -8.161 1.00 1.75 H new ATOM 0 HG2 GLN A 56 12.681 -3.232 -9.380 1.00 1.99 H new ATOM 0 HG3 GLN A 56 12.492 -4.963 -9.188 1.00 1.99 H new ATOM 0 HE21 GLN A 56 10.734 -2.091 -10.458 1.00 2.75 H new ATOM 0 HE22 GLN A 56 10.040 -2.918 -11.857 1.00 2.75 H new ATOM 833 N SER A 57 12.465 -1.646 -6.083 1.00 1.55 N ATOM 834 CA SER A 57 13.369 -0.508 -5.910 1.00 1.67 C ATOM 835 C SER A 57 14.471 -0.836 -4.904 1.00 1.67 C ATOM 836 O SER A 57 15.643 -0.555 -5.150 1.00 1.86 O ATOM 837 CB SER A 57 12.593 0.730 -5.449 1.00 1.73 C ATOM 838 OG SER A 57 12.465 1.672 -6.501 1.00 2.27 O ATOM 0 H SER A 57 11.520 -1.488 -5.734 1.00 1.55 H new ATOM 0 HA SER A 57 13.831 -0.297 -6.874 1.00 1.67 H new ATOM 0 HB2 SER A 57 11.604 0.434 -5.099 1.00 1.73 H new ATOM 0 HB3 SER A 57 13.105 1.191 -4.604 1.00 1.73 H new ATOM 0 HG SER A 57 11.965 2.452 -6.182 1.00 2.27 H new ATOM 844 N ARG A 58 14.088 -1.430 -3.771 1.00 1.56 N ATOM 845 CA ARG A 58 15.049 -1.794 -2.729 1.00 1.72 C ATOM 846 C ARG A 58 15.822 -3.066 -3.096 1.00 1.65 C ATOM 847 O ARG A 58 16.957 -3.256 -2.657 1.00 2.21 O ATOM 848 CB ARG A 58 14.341 -1.987 -1.386 1.00 2.06 C ATOM 849 CG ARG A 58 15.280 -1.932 -0.190 1.00 2.67 C ATOM 850 CD ARG A 58 14.587 -2.380 1.089 1.00 3.34 C ATOM 851 NE ARG A 58 14.920 -1.523 2.226 1.00 4.06 N ATOM 852 CZ ARG A 58 14.489 -0.265 2.367 1.00 4.74 C ATOM 853 NH1 ARG A 58 13.726 0.297 1.432 1.00 4.89 N ATOM 854 NH2 ARG A 58 14.828 0.433 3.445 1.00 5.64 N ATOM 0 H ARG A 58 13.121 -1.668 -3.553 1.00 1.56 H new ATOM 0 HA ARG A 58 15.762 -0.974 -2.643 1.00 1.72 H new ATOM 0 HB2 ARG A 58 13.577 -1.218 -1.273 1.00 2.06 H new ATOM 0 HB3 ARG A 58 13.827 -2.948 -1.390 1.00 2.06 H new ATOM 0 HG2 ARG A 58 16.146 -2.568 -0.377 1.00 2.67 H new ATOM 0 HG3 ARG A 58 15.652 -0.915 -0.066 1.00 2.67 H new ATOM 0 HD2 ARG A 58 13.508 -2.375 0.936 1.00 3.34 H new ATOM 0 HD3 ARG A 58 14.873 -3.407 1.314 1.00 3.34 H new ATOM 0 HE ARG A 58 15.518 -1.909 2.957 1.00 4.06 H new ATOM 0 HH11 ARG A 58 13.466 -0.233 0.600 1.00 4.89 H new ATOM 0 HH12 ARG A 58 13.402 1.257 1.548 1.00 4.89 H new ATOM 0 HH21 ARG A 58 15.416 0.009 4.163 1.00 5.64 H new ATOM 0 HH22 ARG A 58 14.501 1.393 3.555 1.00 5.64 H new ATOM 868 N ALA A 59 15.203 -3.933 -3.903 1.00 1.80 N ATOM 869 CA ALA A 59 15.839 -5.181 -4.328 1.00 2.05 C ATOM 870 C ALA A 59 16.812 -4.960 -5.495 1.00 2.29 C ATOM 871 O ALA A 59 17.456 -5.903 -5.958 1.00 2.79 O ATOM 872 CB ALA A 59 14.782 -6.209 -4.711 1.00 2.41 C ATOM 0 H ALA A 59 14.263 -3.793 -4.274 1.00 1.80 H new ATOM 0 HA ALA A 59 16.418 -5.557 -3.484 1.00 2.05 H new ATOM 0 HB1 ALA A 59 15.269 -7.132 -5.025 1.00 2.41 H new ATOM 0 HB2 ALA A 59 14.142 -6.410 -3.852 1.00 2.41 H new ATOM 0 HB3 ALA A 59 14.177 -5.821 -5.531 1.00 2.41 H new ATOM 878 N ARG A 60 16.917 -3.714 -5.969 1.00 2.62 N ATOM 879 CA ARG A 60 17.813 -3.389 -7.079 1.00 3.23 C ATOM 880 C ARG A 60 19.254 -3.179 -6.596 1.00 3.45 C ATOM 881 O ARG A 60 20.177 -3.818 -7.102 1.00 3.81 O ATOM 882 CB ARG A 60 17.312 -2.143 -7.819 1.00 3.95 C ATOM 883 CG ARG A 60 17.088 -2.368 -9.309 1.00 4.72 C ATOM 884 CD ARG A 60 15.778 -1.751 -9.782 1.00 5.53 C ATOM 885 NE ARG A 60 15.995 -0.525 -10.551 1.00 6.27 N ATOM 886 CZ ARG A 60 16.171 0.682 -10.004 1.00 6.96 C ATOM 887 NH1 ARG A 60 16.152 0.836 -8.682 1.00 7.06 N ATOM 888 NH2 ARG A 60 16.367 1.740 -10.784 1.00 7.83 N ATOM 0 H ARG A 60 16.394 -2.919 -5.602 1.00 2.62 H new ATOM 0 HA ARG A 60 17.813 -4.235 -7.766 1.00 3.23 H new ATOM 0 HB2 ARG A 60 16.378 -1.812 -7.365 1.00 3.95 H new ATOM 0 HB3 ARG A 60 18.034 -1.337 -7.686 1.00 3.95 H new ATOM 0 HG2 ARG A 60 17.917 -1.937 -9.871 1.00 4.72 H new ATOM 0 HG3 ARG A 60 17.083 -3.438 -9.519 1.00 4.72 H new ATOM 0 HD2 ARG A 60 15.238 -2.473 -10.395 1.00 5.53 H new ATOM 0 HD3 ARG A 60 15.149 -1.531 -8.920 1.00 5.53 H new ATOM 0 HE ARG A 60 16.013 -0.596 -11.568 1.00 6.27 H new ATOM 0 HH11 ARG A 60 16.002 0.029 -8.077 1.00 7.06 H new ATOM 0 HH12 ARG A 60 16.287 1.761 -8.274 1.00 7.06 H new ATOM 0 HH21 ARG A 60 16.383 1.630 -11.798 1.00 7.83 H new ATOM 0 HH22 ARG A 60 16.501 2.662 -10.369 1.00 7.83 H new ATOM 902 N PRO A 61 19.469 -2.275 -5.614 1.00 3.90 N ATOM 903 CA PRO A 61 20.810 -1.987 -5.075 1.00 4.66 C ATOM 904 C PRO A 61 21.536 -3.237 -4.576 1.00 4.81 C ATOM 905 O PRO A 61 20.905 -4.226 -4.197 1.00 5.05 O ATOM 906 CB PRO A 61 20.532 -1.039 -3.905 1.00 5.46 C ATOM 907 CG PRO A 61 19.217 -0.417 -4.216 1.00 5.22 C ATOM 908 CD PRO A 61 18.430 -1.459 -4.958 1.00 4.30 C ATOM 0 HA PRO A 61 21.463 -1.570 -5.842 1.00 4.66 H new ATOM 0 HB2 PRO A 61 20.499 -1.579 -2.959 1.00 5.46 H new ATOM 0 HB3 PRO A 61 21.314 -0.285 -3.814 1.00 5.46 H new ATOM 0 HG2 PRO A 61 18.702 -0.116 -3.303 1.00 5.22 H new ATOM 0 HG3 PRO A 61 19.344 0.481 -4.821 1.00 5.22 H new ATOM 0 HD2 PRO A 61 17.818 -2.056 -4.282 1.00 4.30 H new ATOM 0 HD3 PRO A 61 17.755 -1.009 -5.686 1.00 4.30 H new ATOM 916 N ALA A 62 22.869 -3.176 -4.573 1.00 5.17 N ATOM 917 CA ALA A 62 23.694 -4.293 -4.118 1.00 5.79 C ATOM 918 C ALA A 62 25.152 -3.869 -3.944 1.00 6.46 C ATOM 919 O ALA A 62 25.469 -2.680 -3.923 1.00 2.51 O ATOM 920 CB ALA A 62 23.595 -5.459 -5.096 1.00 6.16 C ATOM 0 H ALA A 62 23.400 -2.362 -4.882 1.00 5.17 H new ATOM 0 HA ALA A 62 23.318 -4.614 -3.147 1.00 5.79 H new ATOM 0 HB1 ALA A 62 24.215 -6.283 -4.743 1.00 6.16 H new ATOM 0 HB2 ALA A 62 22.558 -5.789 -5.166 1.00 6.16 H new ATOM 0 HB3 ALA A 62 23.941 -5.140 -6.079 1.00 6.16 H new TER 926 ALA A 62 HETATM 927 ZN ZN A 63 5.084 1.395 -2.955 1.00 1.00 ZN HETATM 928 ZN ZN A 64 -9.592 -1.676 -3.106 1.00 1.00 ZN