USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 398 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: C 31 HIS : no HD1:sc= -0.404 X(o=-6.3,f=-6.2) USER MOD Set 1.2: C 35 HIS : no HE2:sc= -5.91! X(o=-6.3!,f=-6.2) USER MOD Set 2.1: C 5 MET CE :methyl 152:sc= -0.137 (180deg=-0.717) USER MOD Set 2.2: C 7 ASN : amide:sc= 0 X(o=-0.14,f=-0.42) USER MOD Single : C 1 GLY N :NH3+ -141:sc= 0.0156 (180deg=0) USER MOD Single : C 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0.00671 USER MOD Single : C 27 SER OG : rot 68:sc= 0.953 USER MOD Single : C 44 THR OG1 : rot 34:sc= 0.0412 USER MOD Single : C 47 ASN : amide:sc= -1.5! C(o=-1.5!,f=-2.6!) USER MOD Single : C 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 54 LYS NZ :NH3+ 167:sc= -0.0307 (180deg=-0.212) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 20.200 -2.255 -3.226 1.00 9.72 N ATOM 2 CA GLY C 1 18.864 -1.843 -2.739 1.00 9.27 C ATOM 3 C GLY C 1 18.756 -0.341 -2.564 1.00 8.70 C ATOM 4 O GLY C 1 19.341 0.416 -3.341 1.00 8.65 O ATOM 0 H1 GLY C 1 20.095 -3.027 -3.916 1.00 9.72 H new ATOM 0 H2 GLY C 1 20.669 -1.445 -3.681 1.00 9.72 H new ATOM 0 H3 GLY C 1 20.776 -2.583 -2.424 1.00 9.72 H new ATOM 0 HA2 GLY C 1 18.103 -2.181 -3.442 1.00 9.27 H new ATOM 0 HA3 GLY C 1 18.659 -2.334 -1.787 1.00 9.27 H new ATOM 10 N ALA C 2 18.016 0.075 -1.531 1.00 8.53 N ATOM 11 CA ALA C 2 17.771 1.489 -1.231 1.00 8.31 C ATOM 12 C ALA C 2 16.953 2.164 -2.334 1.00 7.77 C ATOM 13 O ALA C 2 15.732 2.288 -2.221 1.00 7.87 O ATOM 14 CB ALA C 2 19.077 2.241 -0.981 1.00 9.32 C ATOM 0 H ALA C 2 17.567 -0.565 -0.875 1.00 8.53 H new ATOM 0 HA ALA C 2 17.184 1.526 -0.313 1.00 8.31 H new ATOM 0 HB1 ALA C 2 18.859 3.286 -0.762 1.00 9.32 H new ATOM 0 HB2 ALA C 2 19.598 1.794 -0.135 1.00 9.32 H new ATOM 0 HB3 ALA C 2 19.707 2.180 -1.868 1.00 9.32 H new ATOM 20 N MET C 3 17.617 2.590 -3.397 1.00 7.49 N ATOM 21 CA MET C 3 16.936 3.238 -4.508 1.00 7.30 C ATOM 22 C MET C 3 16.668 2.238 -5.622 1.00 6.70 C ATOM 23 O MET C 3 17.586 1.578 -6.109 1.00 6.89 O ATOM 24 CB MET C 3 17.767 4.403 -5.047 1.00 7.75 C ATOM 25 CG MET C 3 17.128 5.101 -6.238 1.00 7.94 C ATOM 26 SD MET C 3 18.137 6.450 -6.880 1.00 9.10 S ATOM 27 CE MET C 3 17.187 6.915 -8.326 1.00 9.26 C ATOM 0 H MET C 3 18.626 2.499 -3.514 1.00 7.49 H new ATOM 0 HA MET C 3 15.985 3.626 -4.142 1.00 7.30 H new ATOM 0 HB2 MET C 3 17.921 5.130 -4.249 1.00 7.75 H new ATOM 0 HB3 MET C 3 18.751 4.034 -5.336 1.00 7.75 H new ATOM 0 HG2 MET C 3 16.956 4.373 -7.031 1.00 7.94 H new ATOM 0 HG3 MET C 3 16.153 5.490 -5.945 1.00 7.94 H new ATOM 0 HE1 MET C 3 17.682 7.742 -8.836 1.00 9.26 H new ATOM 0 HE2 MET C 3 17.113 6.063 -9.002 1.00 9.26 H new ATOM 0 HE3 MET C 3 16.187 7.223 -8.021 1.00 9.26 H new ATOM 37 N GLY C 4 15.413 2.122 -6.014 1.00 6.28 N ATOM 38 CA GLY C 4 15.057 1.229 -7.092 1.00 5.98 C ATOM 39 C GLY C 4 14.255 0.041 -6.611 1.00 5.54 C ATOM 40 O GLY C 4 13.031 0.121 -6.483 1.00 5.78 O ATOM 0 H GLY C 4 14.631 2.632 -5.604 1.00 6.28 H new ATOM 0 HA2 GLY C 4 14.481 1.776 -7.838 1.00 5.98 H new ATOM 0 HA3 GLY C 4 15.964 0.877 -7.584 1.00 5.98 H new ATOM 44 N MET C 5 14.947 -1.052 -6.326 1.00 5.20 N ATOM 45 CA MET C 5 14.294 -2.286 -5.915 1.00 5.05 C ATOM 46 C MET C 5 13.593 -2.115 -4.572 1.00 4.43 C ATOM 47 O MET C 5 14.223 -1.770 -3.572 1.00 4.40 O ATOM 48 CB MET C 5 15.316 -3.421 -5.814 1.00 5.60 C ATOM 49 CG MET C 5 14.698 -4.758 -5.432 1.00 5.93 C ATOM 50 SD MET C 5 15.929 -6.035 -5.109 1.00 6.97 S ATOM 51 CE MET C 5 16.723 -5.379 -3.642 1.00 7.52 C ATOM 0 H MET C 5 15.964 -1.109 -6.372 1.00 5.20 H new ATOM 0 HA MET C 5 13.548 -2.534 -6.670 1.00 5.05 H new ATOM 0 HB2 MET C 5 15.828 -3.526 -6.771 1.00 5.60 H new ATOM 0 HB3 MET C 5 16.072 -3.154 -5.076 1.00 5.60 H new ATOM 0 HG2 MET C 5 14.078 -4.626 -4.545 1.00 5.93 H new ATOM 0 HG3 MET C 5 14.039 -5.090 -6.234 1.00 5.93 H new ATOM 0 HE1 MET C 5 17.120 -6.200 -3.045 1.00 7.52 H new ATOM 0 HE2 MET C 5 17.537 -4.716 -3.935 1.00 7.52 H new ATOM 0 HE3 MET C 5 15.995 -4.821 -3.053 1.00 7.52 H new ATOM 61 N ARG C 6 12.288 -2.340 -4.561 1.00 4.24 N ATOM 62 CA ARG C 6 11.532 -2.342 -3.320 1.00 3.84 C ATOM 63 C ARG C 6 11.788 -3.642 -2.573 1.00 3.44 C ATOM 64 O ARG C 6 11.424 -4.716 -3.051 1.00 3.62 O ATOM 65 CB ARG C 6 10.033 -2.193 -3.594 1.00 4.42 C ATOM 66 CG ARG C 6 9.634 -0.863 -4.221 1.00 4.83 C ATOM 67 CD ARG C 6 9.801 0.302 -3.255 1.00 5.12 C ATOM 68 NE ARG C 6 11.198 0.701 -3.086 1.00 5.50 N ATOM 69 CZ ARG C 6 11.694 1.209 -1.957 1.00 6.05 C ATOM 70 NH1 ARG C 6 10.916 1.352 -0.891 1.00 6.23 N ATOM 71 NH2 ARG C 6 12.965 1.580 -1.894 1.00 6.70 N ATOM 0 H ARG C 6 11.732 -2.523 -5.396 1.00 4.24 H new ATOM 0 HA ARG C 6 11.857 -1.496 -2.714 1.00 3.84 H new ATOM 0 HB2 ARG C 6 9.715 -3.001 -4.253 1.00 4.42 H new ATOM 0 HB3 ARG C 6 9.491 -2.315 -2.656 1.00 4.42 H new ATOM 0 HG2 ARG C 6 10.240 -0.686 -5.109 1.00 4.83 H new ATOM 0 HG3 ARG C 6 8.596 -0.915 -4.549 1.00 4.83 H new ATOM 0 HD2 ARG C 6 9.226 1.154 -3.617 1.00 5.12 H new ATOM 0 HD3 ARG C 6 9.386 0.027 -2.285 1.00 5.12 H new ATOM 0 HE ARG C 6 11.830 0.584 -3.878 1.00 5.50 H new ATOM 0 HH11 ARG C 6 9.936 1.073 -0.934 1.00 6.23 H new ATOM 0 HH12 ARG C 6 11.298 1.741 -0.029 1.00 6.23 H new ATOM 0 HH21 ARG C 6 13.567 1.477 -2.711 1.00 6.70 H new ATOM 0 HH22 ARG C 6 13.341 1.968 -1.029 1.00 6.70 H new ATOM 85 N ASN C 7 12.434 -3.551 -1.425 1.00 3.12 N ATOM 86 CA ASN C 7 12.705 -4.732 -0.619 1.00 2.89 C ATOM 87 C ASN C 7 11.431 -5.182 0.069 1.00 2.41 C ATOM 88 O ASN C 7 11.027 -4.608 1.080 1.00 2.30 O ATOM 89 CB ASN C 7 13.787 -4.461 0.429 1.00 3.14 C ATOM 90 CG ASN C 7 15.124 -4.091 -0.183 1.00 3.69 C ATOM 91 OD1 ASN C 7 15.944 -4.958 -0.478 1.00 3.92 O ATOM 92 ND2 ASN C 7 15.359 -2.801 -0.371 1.00 4.47 N ATOM 0 H ASN C 7 12.780 -2.677 -1.029 1.00 3.12 H new ATOM 0 HA ASN C 7 13.068 -5.517 -1.283 1.00 2.89 H new ATOM 0 HB2 ASN C 7 13.457 -3.654 1.084 1.00 3.14 H new ATOM 0 HB3 ASN C 7 13.911 -5.346 1.052 1.00 3.14 H new ATOM 0 HD21 ASN C 7 16.246 -2.498 -0.773 1.00 4.47 H new ATOM 0 HD22 ASN C 7 14.653 -2.111 -0.113 1.00 4.47 H new ATOM 99 N LEU C 8 10.803 -6.209 -0.479 1.00 2.43 N ATOM 100 CA LEU C 8 9.542 -6.708 0.047 1.00 2.22 C ATOM 101 C LEU C 8 9.798 -7.791 1.086 1.00 2.05 C ATOM 102 O LEU C 8 8.979 -8.682 1.296 1.00 2.28 O ATOM 103 CB LEU C 8 8.679 -7.259 -1.091 1.00 2.67 C ATOM 104 CG LEU C 8 8.441 -6.288 -2.251 1.00 3.12 C ATOM 105 CD1 LEU C 8 7.647 -6.963 -3.356 1.00 3.73 C ATOM 106 CD2 LEU C 8 7.727 -5.036 -1.766 1.00 3.28 C ATOM 0 H LEU C 8 11.148 -6.717 -1.293 1.00 2.43 H new ATOM 0 HA LEU C 8 9.010 -5.885 0.524 1.00 2.22 H new ATOM 0 HB2 LEU C 8 9.152 -8.160 -1.482 1.00 2.67 H new ATOM 0 HB3 LEU C 8 7.713 -7.558 -0.683 1.00 2.67 H new ATOM 0 HG LEU C 8 9.409 -5.993 -2.655 1.00 3.12 H new ATOM 0 HD11 LEU C 8 7.487 -6.258 -4.172 1.00 3.73 H new ATOM 0 HD12 LEU C 8 8.200 -7.827 -3.726 1.00 3.73 H new ATOM 0 HD13 LEU C 8 6.683 -7.289 -2.965 1.00 3.73 H new ATOM 0 HD21 LEU C 8 7.568 -4.360 -2.606 1.00 3.28 H new ATOM 0 HD22 LEU C 8 6.765 -5.310 -1.333 1.00 3.28 H new ATOM 0 HD23 LEU C 8 8.336 -4.539 -1.011 1.00 3.28 H new ATOM 118 N ASP C 9 10.940 -7.681 1.748 1.00 1.84 N ATOM 119 CA ASP C 9 11.390 -8.693 2.692 1.00 2.00 C ATOM 120 C ASP C 9 10.747 -8.482 4.056 1.00 1.50 C ATOM 121 O ASP C 9 10.651 -9.409 4.857 1.00 1.80 O ATOM 122 CB ASP C 9 12.914 -8.651 2.805 1.00 2.47 C ATOM 123 CG ASP C 9 13.483 -9.794 3.624 1.00 3.10 C ATOM 124 OD1 ASP C 9 13.583 -10.921 3.092 1.00 3.75 O ATOM 125 OD2 ASP C 9 13.866 -9.565 4.791 1.00 3.42 O ATOM 0 H ASP C 9 11.578 -6.892 1.647 1.00 1.84 H new ATOM 0 HA ASP C 9 11.088 -9.674 2.326 1.00 2.00 H new ATOM 0 HB2 ASP C 9 13.347 -8.678 1.805 1.00 2.47 H new ATOM 0 HB3 ASP C 9 13.213 -7.705 3.256 1.00 2.47 H new ATOM 130 N GLU C 10 10.292 -7.262 4.308 1.00 0.94 N ATOM 131 CA GLU C 10 9.664 -6.920 5.578 1.00 0.79 C ATOM 132 C GLU C 10 8.150 -7.036 5.464 1.00 0.64 C ATOM 133 O GLU C 10 7.438 -7.111 6.464 1.00 0.77 O ATOM 134 CB GLU C 10 10.035 -5.491 5.973 1.00 1.08 C ATOM 135 CG GLU C 10 11.517 -5.285 6.223 1.00 1.88 C ATOM 136 CD GLU C 10 11.977 -5.888 7.531 1.00 2.35 C ATOM 137 OE1 GLU C 10 11.856 -5.211 8.574 1.00 2.58 O ATOM 138 OE2 GLU C 10 12.462 -7.037 7.525 1.00 2.92 O ATOM 0 H GLU C 10 10.347 -6.488 3.646 1.00 0.94 H new ATOM 0 HA GLU C 10 10.020 -7.612 6.341 1.00 0.79 H new ATOM 0 HB2 GLU C 10 9.712 -4.812 5.184 1.00 1.08 H new ATOM 0 HB3 GLU C 10 9.484 -5.219 6.873 1.00 1.08 H new ATOM 0 HG2 GLU C 10 12.084 -5.727 5.404 1.00 1.88 H new ATOM 0 HG3 GLU C 10 11.736 -4.217 6.223 1.00 1.88 H new ATOM 145 N CYS C 11 7.674 -7.045 4.231 1.00 0.58 N ATOM 146 CA CYS C 11 6.252 -7.030 3.950 1.00 0.44 C ATOM 147 C CYS C 11 5.792 -8.414 3.506 1.00 0.37 C ATOM 148 O CYS C 11 5.875 -8.755 2.322 1.00 0.37 O ATOM 149 CB CYS C 11 5.966 -5.994 2.869 1.00 0.42 C ATOM 150 SG CYS C 11 4.225 -5.557 2.659 1.00 0.31 S ATOM 0 H CYS C 11 8.263 -7.063 3.398 1.00 0.58 H new ATOM 0 HA CYS C 11 5.702 -6.763 4.852 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.526 -5.088 3.100 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.346 -6.370 1.919 1.00 0.42 H new ATOM 155 N GLU C 12 5.303 -9.202 4.455 1.00 0.38 N ATOM 156 CA GLU C 12 4.867 -10.564 4.177 1.00 0.38 C ATOM 157 C GLU C 12 3.736 -10.565 3.153 1.00 0.32 C ATOM 158 O GLU C 12 3.648 -11.451 2.302 1.00 0.36 O ATOM 159 CB GLU C 12 4.403 -11.236 5.467 1.00 0.46 C ATOM 160 CG GLU C 12 4.216 -12.740 5.345 1.00 1.30 C ATOM 161 CD GLU C 12 5.526 -13.472 5.129 1.00 1.87 C ATOM 162 OE1 GLU C 12 6.265 -13.690 6.109 1.00 2.11 O ATOM 163 OE2 GLU C 12 5.824 -13.832 3.970 1.00 2.70 O ATOM 0 H GLU C 12 5.198 -8.919 5.429 1.00 0.38 H new ATOM 0 HA GLU C 12 5.709 -11.121 3.766 1.00 0.38 H new ATOM 0 HB2 GLU C 12 5.130 -11.033 6.253 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.461 -10.787 5.781 1.00 0.46 H new ATOM 0 HG2 GLU C 12 3.737 -13.118 6.248 1.00 1.30 H new ATOM 0 HG3 GLU C 12 3.543 -12.953 4.514 1.00 1.30 H new ATOM 170 N VAL C 13 2.886 -9.549 3.223 1.00 0.28 N ATOM 171 CA VAL C 13 1.746 -9.454 2.326 1.00 0.28 C ATOM 172 C VAL C 13 2.188 -9.204 0.880 1.00 0.22 C ATOM 173 O VAL C 13 1.644 -9.805 -0.042 1.00 0.22 O ATOM 174 CB VAL C 13 0.735 -8.380 2.799 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.417 -7.053 3.053 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.384 -8.207 1.789 1.00 0.90 C ATOM 0 H VAL C 13 2.965 -8.782 3.890 1.00 0.28 H new ATOM 0 HA VAL C 13 1.235 -10.417 2.352 1.00 0.28 H new ATOM 0 HB VAL C 13 0.307 -8.728 3.739 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.679 -6.322 3.383 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.177 -7.176 3.825 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.887 -6.704 2.134 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.081 -7.448 2.144 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.035 -7.896 0.832 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.911 -9.153 1.664 1.00 0.90 H new ATOM 186 N CYS C 14 3.191 -8.348 0.678 1.00 0.22 N ATOM 187 CA CYS C 14 3.734 -8.126 -0.664 1.00 0.23 C ATOM 188 C CYS C 14 4.364 -9.403 -1.196 1.00 0.21 C ATOM 189 O CYS C 14 4.246 -9.727 -2.378 1.00 0.27 O ATOM 190 CB CYS C 14 4.780 -7.014 -0.664 1.00 0.31 C ATOM 191 SG CYS C 14 4.128 -5.375 -1.049 1.00 0.42 S ATOM 0 H CYS C 14 3.639 -7.804 1.415 1.00 0.22 H new ATOM 0 HA CYS C 14 2.906 -7.827 -1.307 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.257 -6.981 0.316 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.556 -7.262 -1.388 1.00 0.31 H new ATOM 196 N ARG C 15 5.026 -10.120 -0.304 1.00 0.21 N ATOM 197 CA ARG C 15 5.666 -11.380 -0.643 1.00 0.27 C ATOM 198 C ARG C 15 4.625 -12.395 -1.111 1.00 0.27 C ATOM 199 O ARG C 15 4.867 -13.178 -2.033 1.00 0.36 O ATOM 200 CB ARG C 15 6.413 -11.900 0.582 1.00 0.36 C ATOM 201 CG ARG C 15 7.116 -13.226 0.375 1.00 1.07 C ATOM 202 CD ARG C 15 7.784 -13.684 1.658 1.00 1.04 C ATOM 203 NE ARG C 15 8.474 -14.967 1.512 1.00 1.79 N ATOM 204 CZ ARG C 15 8.566 -15.868 2.488 1.00 2.20 C ATOM 205 NH1 ARG C 15 7.932 -15.674 3.641 1.00 2.17 N ATOM 206 NH2 ARG C 15 9.274 -16.976 2.304 1.00 3.06 N ATOM 0 H ARG C 15 5.135 -9.846 0.673 1.00 0.21 H new ATOM 0 HA ARG C 15 6.373 -11.225 -1.458 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.150 -11.156 0.885 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.707 -12.003 1.406 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.398 -13.977 0.045 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.861 -13.129 -0.414 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.499 -12.927 1.980 1.00 1.04 H new ATOM 0 HD3 ARG C 15 7.033 -13.768 2.443 1.00 1.04 H new ATOM 0 HE ARG C 15 8.908 -15.182 0.614 1.00 1.79 H new ATOM 0 HH11 ARG C 15 7.373 -14.832 3.780 1.00 2.17 H new ATOM 0 HH12 ARG C 15 8.005 -16.367 4.386 1.00 2.17 H new ATOM 0 HH21 ARG C 15 9.747 -17.137 1.415 1.00 3.06 H new ATOM 0 HH22 ARG C 15 9.345 -17.666 3.052 1.00 3.06 H new ATOM 220 N ASP C 16 3.464 -12.354 -0.475 1.00 0.25 N ATOM 221 CA ASP C 16 2.340 -13.208 -0.848 1.00 0.35 C ATOM 222 C ASP C 16 1.698 -12.756 -2.160 1.00 0.40 C ATOM 223 O ASP C 16 0.955 -13.506 -2.790 1.00 0.55 O ATOM 224 CB ASP C 16 1.297 -13.205 0.275 1.00 0.39 C ATOM 225 CG ASP C 16 0.085 -14.063 -0.036 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.213 -15.310 -0.031 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.995 -13.495 -0.294 1.00 1.87 O ATOM 0 H ASP C 16 3.272 -11.732 0.310 1.00 0.25 H new ATOM 0 HA ASP C 16 2.719 -14.219 -0.997 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.761 -13.562 1.195 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.972 -12.181 0.458 1.00 0.39 H new ATOM 232 N GLY C 17 2.011 -11.542 -2.583 1.00 0.33 N ATOM 233 CA GLY C 17 1.418 -11.004 -3.793 1.00 0.42 C ATOM 234 C GLY C 17 0.198 -10.160 -3.495 1.00 0.37 C ATOM 235 O GLY C 17 -0.666 -9.968 -4.355 1.00 0.46 O ATOM 0 H GLY C 17 2.665 -10.917 -2.111 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.156 -10.401 -4.322 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.140 -11.823 -4.456 1.00 0.42 H new ATOM 239 N GLY C 18 0.121 -9.686 -2.258 1.00 0.27 N ATOM 240 CA GLY C 18 -0.972 -8.832 -1.841 1.00 0.30 C ATOM 241 C GLY C 18 -0.992 -7.504 -2.568 1.00 0.33 C ATOM 242 O GLY C 18 0.008 -7.090 -3.162 1.00 0.41 O ATOM 0 H GLY C 18 0.806 -9.882 -1.528 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.916 -9.349 -2.013 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.897 -8.652 -0.768 1.00 0.30 H new ATOM 246 N GLU C 19 -2.125 -6.830 -2.504 1.00 0.44 N ATOM 247 CA GLU C 19 -2.317 -5.580 -3.216 1.00 0.55 C ATOM 248 C GLU C 19 -1.814 -4.404 -2.393 1.00 0.42 C ATOM 249 O GLU C 19 -1.871 -4.421 -1.163 1.00 0.45 O ATOM 250 CB GLU C 19 -3.794 -5.398 -3.552 1.00 0.83 C ATOM 251 CG GLU C 19 -4.365 -6.547 -4.360 1.00 1.15 C ATOM 252 CD GLU C 19 -5.797 -6.313 -4.775 1.00 1.59 C ATOM 253 OE1 GLU C 19 -6.703 -6.596 -3.966 1.00 2.16 O ATOM 254 OE2 GLU C 19 -6.027 -5.829 -5.904 1.00 1.93 O ATOM 0 H GLU C 19 -2.934 -7.131 -1.960 1.00 0.44 H new ATOM 0 HA GLU C 19 -1.741 -5.616 -4.141 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.361 -5.295 -2.627 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -3.922 -4.470 -4.110 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -3.754 -6.699 -5.249 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.307 -7.463 -3.772 1.00 1.15 H new ATOM 261 N LEU C 20 -1.304 -3.397 -3.079 1.00 0.40 N ATOM 262 CA LEU C 20 -0.818 -2.197 -2.424 1.00 0.34 C ATOM 263 C LEU C 20 -1.744 -1.031 -2.761 1.00 0.31 C ATOM 264 O LEU C 20 -1.907 -0.673 -3.932 1.00 0.38 O ATOM 265 CB LEU C 20 0.616 -1.907 -2.880 1.00 0.40 C ATOM 266 CG LEU C 20 1.491 -1.122 -1.896 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.913 -1.027 -2.424 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.935 0.270 -1.647 1.00 0.59 C ATOM 0 H LEU C 20 -1.216 -3.387 -4.095 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.812 -2.337 -1.343 1.00 0.34 H new ATOM 0 HB2 LEU C 20 1.107 -2.857 -3.093 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.572 -1.353 -3.818 1.00 0.40 H new ATOM 0 HG LEU C 20 1.492 -1.658 -0.947 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.527 -0.468 -1.718 1.00 0.55 H new ATOM 0 HD12 LEU C 20 3.323 -2.029 -2.547 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.910 -0.516 -3.387 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.579 0.799 -0.945 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.895 0.819 -2.588 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.069 0.192 -1.230 1.00 0.59 H new ATOM 280 N PHE C 21 -2.339 -0.435 -1.741 1.00 0.31 N ATOM 281 CA PHE C 21 -3.346 0.600 -1.943 1.00 0.32 C ATOM 282 C PHE C 21 -2.770 1.993 -1.699 1.00 0.29 C ATOM 283 O PHE C 21 -3.259 2.738 -0.847 1.00 0.35 O ATOM 284 CB PHE C 21 -4.540 0.352 -1.017 1.00 0.41 C ATOM 285 CG PHE C 21 -5.204 -0.977 -1.250 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.638 -1.331 -2.519 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.386 -1.874 -0.208 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.243 -2.552 -2.742 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.991 -3.097 -0.429 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.418 -3.435 -1.697 1.00 0.75 C ATOM 0 H PHE C 21 -2.144 -0.649 -0.763 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.677 0.554 -2.981 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.206 0.407 0.019 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.273 1.147 -1.158 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -5.501 -0.644 -3.341 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -5.052 -1.614 0.786 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -6.579 -2.815 -3.734 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -6.129 -3.787 0.390 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.889 -4.391 -1.871 1.00 0.75 H new ATOM 300 N CYS C 22 -1.740 2.345 -2.459 1.00 0.23 N ATOM 301 CA CYS C 22 -1.083 3.639 -2.313 1.00 0.23 C ATOM 302 C CYS C 22 -0.398 4.065 -3.607 1.00 0.20 C ATOM 303 O CYS C 22 -0.038 3.223 -4.432 1.00 0.25 O ATOM 304 CB CYS C 22 -0.053 3.579 -1.180 1.00 0.33 C ATOM 305 SG CYS C 22 -0.732 3.924 0.473 1.00 0.77 S ATOM 0 H CYS C 22 -1.340 1.751 -3.185 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.849 4.377 -2.074 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.403 2.589 -1.173 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.742 4.295 -1.390 1.00 0.33 H new ATOM 310 N CYS C 23 -0.269 5.381 -3.794 1.00 0.20 N ATOM 311 CA CYS C 23 0.554 5.936 -4.870 1.00 0.21 C ATOM 312 C CYS C 23 2.011 5.615 -4.580 1.00 0.22 C ATOM 313 O CYS C 23 2.352 5.421 -3.420 1.00 0.24 O ATOM 314 CB CYS C 23 0.391 7.459 -4.944 1.00 0.22 C ATOM 315 SG CYS C 23 -1.281 8.052 -4.630 1.00 0.24 S ATOM 0 H CYS C 23 -0.726 6.083 -3.212 1.00 0.20 H new ATOM 0 HA CYS C 23 0.240 5.500 -5.819 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.067 7.919 -4.223 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.702 7.797 -5.933 1.00 0.22 H new ATOM 320 N ASP C 24 2.864 5.585 -5.599 1.00 0.25 N ATOM 321 CA ASP C 24 4.272 5.210 -5.410 1.00 0.29 C ATOM 322 C ASP C 24 4.911 5.962 -4.246 1.00 0.26 C ATOM 323 O ASP C 24 5.546 5.353 -3.382 1.00 0.28 O ATOM 324 CB ASP C 24 5.081 5.442 -6.686 1.00 0.37 C ATOM 325 CG ASP C 24 4.758 4.426 -7.759 1.00 1.26 C ATOM 326 OD1 ASP C 24 5.295 3.301 -7.698 1.00 1.26 O ATOM 327 OD2 ASP C 24 3.961 4.742 -8.665 1.00 2.23 O ATOM 0 H ASP C 24 2.613 5.813 -6.561 1.00 0.25 H new ATOM 0 HA ASP C 24 4.284 4.146 -5.173 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.880 6.444 -7.065 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.145 5.397 -6.453 1.00 0.37 H new ATOM 332 N THR C 25 4.717 7.275 -4.209 1.00 0.25 N ATOM 333 CA THR C 25 5.243 8.096 -3.126 1.00 0.26 C ATOM 334 C THR C 25 4.682 7.642 -1.778 1.00 0.20 C ATOM 335 O THR C 25 5.425 7.430 -0.820 1.00 0.23 O ATOM 336 CB THR C 25 4.887 9.576 -3.337 1.00 0.32 C ATOM 337 OG1 THR C 25 5.096 9.940 -4.709 1.00 0.75 O ATOM 338 CG2 THR C 25 5.730 10.465 -2.436 1.00 0.74 C ATOM 0 H THR C 25 4.199 7.794 -4.918 1.00 0.25 H new ATOM 0 HA THR C 25 6.327 7.980 -3.127 1.00 0.26 H new ATOM 0 HB THR C 25 3.837 9.717 -3.082 1.00 0.32 H new ATOM 0 HG1 THR C 25 4.865 10.884 -4.836 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.462 11.509 -2.601 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.547 10.204 -1.394 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.785 10.320 -2.667 1.00 0.74 H new ATOM 346 N CYS C 26 3.366 7.466 -1.731 1.00 0.16 N ATOM 347 CA CYS C 26 2.676 7.054 -0.517 1.00 0.16 C ATOM 348 C CYS C 26 3.143 5.663 -0.075 1.00 0.16 C ATOM 349 O CYS C 26 3.332 5.408 1.114 1.00 0.21 O ATOM 350 CB CYS C 26 1.161 7.080 -0.763 1.00 0.17 C ATOM 351 SG CYS C 26 0.569 8.671 -1.387 1.00 0.20 S ATOM 0 H CYS C 26 2.750 7.605 -2.532 1.00 0.16 H new ATOM 0 HA CYS C 26 2.914 7.748 0.289 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.902 6.298 -1.476 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.644 6.847 0.168 1.00 0.17 H new ATOM 356 N SER C 27 3.356 4.785 -1.049 1.00 0.16 N ATOM 357 CA SER C 27 3.819 3.429 -0.791 1.00 0.21 C ATOM 358 C SER C 27 5.242 3.424 -0.235 1.00 0.22 C ATOM 359 O SER C 27 5.616 2.549 0.538 1.00 0.29 O ATOM 360 CB SER C 27 3.780 2.623 -2.089 1.00 0.26 C ATOM 361 OG SER C 27 2.516 2.725 -2.719 1.00 1.03 O ATOM 0 H SER C 27 3.213 4.994 -2.037 1.00 0.16 H new ATOM 0 HA SER C 27 3.160 2.980 -0.048 1.00 0.21 H new ATOM 0 HB2 SER C 27 4.556 2.981 -2.766 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.000 1.577 -1.877 1.00 0.26 H new ATOM 0 HG SER C 27 2.386 3.640 -3.045 1.00 1.03 H new ATOM 367 N ARG C 28 6.039 4.394 -0.655 1.00 0.20 N ATOM 368 CA ARG C 28 7.432 4.477 -0.235 1.00 0.25 C ATOM 369 C ARG C 28 7.576 4.975 1.197 1.00 0.23 C ATOM 370 O ARG C 28 8.577 4.692 1.859 1.00 0.31 O ATOM 371 CB ARG C 28 8.205 5.387 -1.184 1.00 0.33 C ATOM 372 CG ARG C 28 8.467 4.754 -2.540 1.00 0.42 C ATOM 373 CD ARG C 28 8.972 5.772 -3.546 1.00 0.57 C ATOM 374 NE ARG C 28 10.196 6.434 -3.100 1.00 1.30 N ATOM 375 CZ ARG C 28 11.212 6.742 -3.902 1.00 1.57 C ATOM 376 NH1 ARG C 28 11.192 6.384 -5.183 1.00 1.41 N ATOM 377 NH2 ARG C 28 12.256 7.398 -3.416 1.00 2.57 N ATOM 0 H ARG C 28 5.745 5.138 -1.288 1.00 0.20 H new ATOM 0 HA ARG C 28 7.844 3.469 -0.270 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.647 6.313 -1.324 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.157 5.655 -0.725 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.199 3.954 -2.433 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.549 4.298 -2.912 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.156 5.277 -4.499 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.200 6.521 -3.720 1.00 0.57 H new ATOM 0 HE ARG C 28 10.277 6.675 -2.112 1.00 1.30 H new ATOM 0 HH11 ARG C 28 10.394 5.870 -5.556 1.00 1.41 H new ATOM 0 HH12 ARG C 28 11.975 6.624 -5.792 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.278 7.664 -2.432 1.00 2.57 H new ATOM 0 HH22 ARG C 28 13.038 7.637 -4.026 1.00 2.57 H new ATOM 391 N VAL C 29 6.595 5.725 1.674 1.00 0.20 N ATOM 392 CA VAL C 29 6.671 6.292 3.013 1.00 0.25 C ATOM 393 C VAL C 29 5.814 5.533 4.030 1.00 0.22 C ATOM 394 O VAL C 29 6.248 5.312 5.161 1.00 0.31 O ATOM 395 CB VAL C 29 6.297 7.790 3.018 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.382 8.601 2.332 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.961 8.026 2.335 1.00 0.89 C ATOM 0 H VAL C 29 5.744 5.954 1.160 1.00 0.20 H new ATOM 0 HA VAL C 29 7.712 6.188 3.320 1.00 0.25 H new ATOM 0 HB VAL C 29 6.208 8.112 4.056 1.00 0.31 H new ATOM 0 HG11 VAL C 29 7.108 9.656 2.341 1.00 1.04 H new ATOM 0 HG12 VAL C 29 8.326 8.466 2.860 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.492 8.263 1.301 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.725 9.090 2.355 1.00 0.89 H new ATOM 0 HG22 VAL C 29 5.016 7.685 1.301 1.00 0.89 H new ATOM 0 HG23 VAL C 29 4.182 7.472 2.859 1.00 0.89 H new ATOM 407 N PHE C 30 4.612 5.126 3.641 1.00 0.15 N ATOM 408 CA PHE C 30 3.715 4.442 4.573 1.00 0.17 C ATOM 409 C PHE C 30 3.406 3.032 4.084 1.00 0.17 C ATOM 410 O PHE C 30 2.276 2.568 4.208 1.00 0.25 O ATOM 411 CB PHE C 30 2.395 5.212 4.743 1.00 0.20 C ATOM 412 CG PHE C 30 2.542 6.701 4.914 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.432 7.212 5.849 1.00 0.47 C ATOM 414 CD2 PHE C 30 1.808 7.590 4.141 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.584 8.575 6.012 1.00 0.61 C ATOM 416 CE2 PHE C 30 1.957 8.956 4.303 1.00 0.54 C ATOM 417 CZ PHE C 30 2.780 9.455 5.219 1.00 0.62 C ATOM 0 H PHE C 30 4.237 5.254 2.701 1.00 0.15 H new ATOM 0 HA PHE C 30 4.224 4.393 5.536 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.767 5.022 3.873 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.868 4.813 5.610 1.00 0.20 H new ATOM 0 HD1 PHE C 30 4.013 6.535 6.457 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.113 7.212 3.406 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.295 8.969 6.723 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.394 9.629 3.673 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.842 10.523 5.365 1.00 0.62 H new ATOM 427 N HIS C 31 4.421 2.355 3.559 1.00 0.17 N ATOM 428 CA HIS C 31 4.247 1.054 2.911 1.00 0.20 C ATOM 429 C HIS C 31 3.441 0.084 3.769 1.00 0.22 C ATOM 430 O HIS C 31 2.464 -0.485 3.304 1.00 0.25 O ATOM 431 CB HIS C 31 5.612 0.442 2.587 1.00 0.26 C ATOM 432 CG HIS C 31 5.549 -0.801 1.738 1.00 0.28 C ATOM 433 ND1 HIS C 31 5.224 -0.811 0.397 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.821 -2.091 2.062 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.303 -2.078 -0.039 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.663 -2.896 0.932 1.00 0.37 N ATOM 0 H HIS C 31 5.385 2.688 3.569 1.00 0.17 H new ATOM 0 HA HIS C 31 3.688 1.224 1.991 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.219 1.188 2.074 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.121 0.204 3.521 1.00 0.26 H new ATOM 0 HD2 HIS C 31 6.114 -2.440 3.041 1.00 0.33 H new ATOM 0 HE1 HIS C 31 5.098 -2.388 -1.053 1.00 0.38 H new ATOM 0 HE2 HIS C 31 5.798 -3.905 0.870 1.00 0.37 H new ATOM 444 N GLU C 32 3.816 -0.055 5.031 1.00 0.27 N ATOM 445 CA GLU C 32 3.200 -1.051 5.901 1.00 0.33 C ATOM 446 C GLU C 32 1.726 -0.737 6.128 1.00 0.35 C ATOM 447 O GLU C 32 0.873 -1.624 6.075 1.00 0.41 O ATOM 448 CB GLU C 32 3.947 -1.124 7.231 1.00 0.42 C ATOM 449 CG GLU C 32 5.390 -1.570 7.080 1.00 0.90 C ATOM 450 CD GLU C 32 6.154 -1.537 8.385 1.00 1.72 C ATOM 451 OE1 GLU C 32 6.640 -0.455 8.771 1.00 2.56 O ATOM 452 OE2 GLU C 32 6.251 -2.590 9.045 1.00 2.15 O ATOM 0 H GLU C 32 4.542 0.506 5.477 1.00 0.27 H new ATOM 0 HA GLU C 32 3.264 -2.023 5.412 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.924 -0.144 7.708 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.427 -1.814 7.895 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.412 -2.583 6.677 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.890 -0.927 6.355 1.00 0.90 H new ATOM 459 N ASP C 33 1.433 0.536 6.352 1.00 0.35 N ATOM 460 CA ASP C 33 0.059 0.985 6.552 1.00 0.39 C ATOM 461 C ASP C 33 -0.719 0.946 5.241 1.00 0.38 C ATOM 462 O ASP C 33 -1.940 0.851 5.233 1.00 0.44 O ATOM 463 CB ASP C 33 0.020 2.401 7.127 1.00 0.42 C ATOM 464 CG ASP C 33 0.476 2.470 8.568 1.00 0.88 C ATOM 465 OD1 ASP C 33 -0.347 2.206 9.469 1.00 1.28 O ATOM 466 OD2 ASP C 33 1.663 2.777 8.809 1.00 1.33 O ATOM 0 H ASP C 33 2.129 1.280 6.400 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.407 0.304 7.264 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.652 3.050 6.521 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.996 2.788 7.055 1.00 0.42 H new ATOM 471 N CYS C 34 -0.003 1.020 4.135 1.00 0.32 N ATOM 472 CA CYS C 34 -0.617 0.999 2.813 1.00 0.34 C ATOM 473 C CYS C 34 -1.196 -0.376 2.476 1.00 0.45 C ATOM 474 O CYS C 34 -1.827 -0.555 1.430 1.00 0.71 O ATOM 475 CB CYS C 34 0.401 1.428 1.757 1.00 0.37 C ATOM 476 SG CYS C 34 0.705 3.224 1.720 1.00 1.35 S ATOM 0 H CYS C 34 1.014 1.096 4.123 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.447 1.706 2.818 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.343 0.913 1.943 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.051 1.107 0.776 1.00 0.37 H new ATOM 481 N HIS C 35 -0.974 -1.350 3.356 1.00 0.36 N ATOM 482 CA HIS C 35 -1.529 -2.687 3.170 1.00 0.44 C ATOM 483 C HIS C 35 -2.592 -2.994 4.225 1.00 0.54 C ATOM 484 O HIS C 35 -3.273 -4.015 4.141 1.00 0.71 O ATOM 485 CB HIS C 35 -0.429 -3.754 3.232 1.00 0.37 C ATOM 486 CG HIS C 35 0.605 -3.629 2.154 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.535 -4.263 0.934 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.744 -2.899 2.130 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.619 -3.909 0.227 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.385 -3.074 0.912 1.00 0.39 N ATOM 0 H HIS C 35 -0.415 -1.238 4.202 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.992 -2.709 2.183 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.064 -3.696 4.202 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.890 -4.740 3.167 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.208 -4.889 0.623 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.100 -2.275 2.936 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.838 -4.259 -0.771 1.00 0.38 H new ATOM 498 N ILE C 36 -2.738 -2.112 5.213 1.00 0.60 N ATOM 499 CA ILE C 36 -3.650 -2.357 6.334 1.00 0.78 C ATOM 500 C ILE C 36 -4.261 -1.057 6.852 1.00 0.98 C ATOM 501 O ILE C 36 -3.549 -0.084 7.100 1.00 1.18 O ATOM 502 CB ILE C 36 -2.952 -3.073 7.517 1.00 0.99 C ATOM 503 CG1 ILE C 36 -1.635 -2.377 7.863 1.00 1.04 C ATOM 504 CG2 ILE C 36 -2.717 -4.545 7.206 1.00 1.49 C ATOM 505 CD1 ILE C 36 -0.964 -2.922 9.105 1.00 1.31 C ATOM 0 H ILE C 36 -2.239 -1.224 5.262 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.433 -3.005 5.940 1.00 0.78 H new ATOM 0 HB ILE C 36 -3.612 -3.015 8.383 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -0.951 -2.474 7.020 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -1.823 -1.312 8.000 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -2.226 -5.022 8.054 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -3.673 -5.034 7.018 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -2.084 -4.634 6.323 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -0.036 -2.379 9.286 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -1.628 -2.800 9.961 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -0.743 -3.980 8.965 1.00 1.31 H new ATOM 517 N PRO C 37 -5.586 -1.015 7.045 1.00 1.05 N ATOM 518 CA PRO C 37 -6.486 -2.136 6.769 1.00 0.99 C ATOM 519 C PRO C 37 -6.824 -2.244 5.283 1.00 1.12 C ATOM 520 O PRO C 37 -7.103 -1.234 4.631 1.00 1.33 O ATOM 521 CB PRO C 37 -7.754 -1.792 7.573 1.00 1.21 C ATOM 522 CG PRO C 37 -7.449 -0.526 8.312 1.00 1.36 C ATOM 523 CD PRO C 37 -6.324 0.132 7.569 1.00 1.37 C ATOM 0 HA PRO C 37 -6.039 -3.092 7.042 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.610 -1.660 6.912 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -8.006 -2.596 8.265 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -8.324 0.124 8.349 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -7.164 -0.736 9.343 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -6.687 0.781 6.772 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -5.708 0.747 8.225 1.00 1.37 H new ATOM 531 N PRO C 38 -6.799 -3.466 4.725 1.00 1.25 N ATOM 532 CA PRO C 38 -7.120 -3.692 3.316 1.00 1.62 C ATOM 533 C PRO C 38 -8.601 -3.477 3.037 1.00 1.90 C ATOM 534 O PRO C 38 -9.455 -4.154 3.617 1.00 2.49 O ATOM 535 CB PRO C 38 -6.748 -5.164 3.067 1.00 1.84 C ATOM 536 CG PRO C 38 -6.007 -5.610 4.286 1.00 1.65 C ATOM 537 CD PRO C 38 -6.462 -4.722 5.411 1.00 1.28 C ATOM 0 HA PRO C 38 -6.584 -2.999 2.668 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -7.639 -5.771 2.908 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -6.130 -5.265 2.175 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -6.219 -6.656 4.508 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -4.930 -5.527 4.138 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -7.323 -5.140 5.933 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -5.678 -4.578 6.154 1.00 1.28 H new ATOM 545 N VAL C 39 -8.909 -2.526 2.166 1.00 1.84 N ATOM 546 CA VAL C 39 -10.286 -2.283 1.769 1.00 2.19 C ATOM 547 C VAL C 39 -10.785 -3.425 0.890 1.00 2.54 C ATOM 548 O VAL C 39 -10.027 -3.984 0.093 1.00 3.09 O ATOM 549 CB VAL C 39 -10.447 -0.937 1.030 1.00 2.81 C ATOM 550 CG1 VAL C 39 -10.146 0.222 1.965 1.00 3.38 C ATOM 551 CG2 VAL C 39 -9.550 -0.878 -0.198 1.00 3.37 C ATOM 0 H VAL C 39 -8.225 -1.913 1.723 1.00 1.84 H new ATOM 0 HA VAL C 39 -10.886 -2.232 2.678 1.00 2.19 H new ATOM 0 HB VAL C 39 -11.482 -0.856 0.697 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -10.264 1.163 1.428 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -10.835 0.197 2.809 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -9.122 0.139 2.330 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -9.683 0.080 -0.700 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -8.509 -0.987 0.106 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -9.815 -1.685 -0.881 1.00 3.37 H new ATOM 561 N GLU C 40 -12.046 -3.781 1.040 1.00 2.95 N ATOM 562 CA GLU C 40 -12.580 -4.938 0.349 1.00 3.83 C ATOM 563 C GLU C 40 -13.604 -4.522 -0.697 1.00 4.07 C ATOM 564 O GLU C 40 -14.225 -3.461 -0.577 1.00 4.86 O ATOM 565 CB GLU C 40 -13.207 -5.906 1.353 1.00 4.77 C ATOM 566 CG GLU C 40 -13.468 -7.287 0.781 1.00 5.29 C ATOM 567 CD GLU C 40 -12.205 -7.933 0.253 1.00 5.77 C ATOM 568 OE1 GLU C 40 -11.778 -7.587 -0.869 1.00 6.04 O ATOM 569 OE2 GLU C 40 -11.626 -8.782 0.961 1.00 6.17 O ATOM 0 H GLU C 40 -12.716 -3.289 1.631 1.00 2.95 H new ATOM 0 HA GLU C 40 -11.760 -5.441 -0.163 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -12.549 -5.998 2.217 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -14.147 -5.486 1.712 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -13.904 -7.922 1.552 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -14.200 -7.213 -0.023 1.00 5.29 H new ATOM 576 N ALA C 41 -13.764 -5.370 -1.713 1.00 3.75 N ATOM 577 CA ALA C 41 -14.705 -5.146 -2.809 1.00 4.31 C ATOM 578 C ALA C 41 -14.262 -3.994 -3.704 1.00 3.91 C ATOM 579 O ALA C 41 -13.764 -4.213 -4.808 1.00 4.35 O ATOM 580 CB ALA C 41 -16.120 -4.919 -2.288 1.00 5.04 C ATOM 0 H ALA C 41 -13.239 -6.240 -1.799 1.00 3.75 H new ATOM 0 HA ALA C 41 -14.713 -6.051 -3.417 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -16.795 -4.756 -3.128 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -16.446 -5.794 -1.726 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -16.132 -4.045 -1.637 1.00 5.04 H new ATOM 586 N GLU C 42 -14.394 -2.774 -3.208 1.00 3.45 N ATOM 587 CA GLU C 42 -14.097 -1.587 -4.001 1.00 3.39 C ATOM 588 C GLU C 42 -12.613 -1.239 -3.927 1.00 3.01 C ATOM 589 O GLU C 42 -12.234 -0.142 -3.512 1.00 3.48 O ATOM 590 CB GLU C 42 -14.951 -0.408 -3.527 1.00 3.87 C ATOM 591 CG GLU C 42 -16.441 -0.628 -3.734 1.00 4.45 C ATOM 592 CD GLU C 42 -16.817 -0.724 -5.198 1.00 4.95 C ATOM 593 OE1 GLU C 42 -16.710 -1.828 -5.768 1.00 5.25 O ATOM 594 OE2 GLU C 42 -17.237 0.298 -5.785 1.00 5.36 O ATOM 0 H GLU C 42 -14.706 -2.577 -2.257 1.00 3.45 H new ATOM 0 HA GLU C 42 -14.340 -1.799 -5.042 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -14.760 -0.231 -2.469 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -14.645 0.492 -4.061 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -16.744 -1.542 -3.224 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -16.993 0.191 -3.274 1.00 4.45 H new ATOM 601 N ARG C 43 -11.779 -2.187 -4.334 1.00 2.70 N ATOM 602 CA ARG C 43 -10.332 -1.990 -4.342 1.00 2.78 C ATOM 603 C ARG C 43 -9.776 -2.215 -5.746 1.00 2.37 C ATOM 604 O ARG C 43 -8.570 -2.365 -5.940 1.00 2.81 O ATOM 605 CB ARG C 43 -9.645 -2.931 -3.334 1.00 3.51 C ATOM 606 CG ARG C 43 -9.457 -4.372 -3.806 1.00 4.14 C ATOM 607 CD ARG C 43 -10.775 -5.110 -3.982 1.00 4.90 C ATOM 608 NE ARG C 43 -10.570 -6.491 -4.410 1.00 5.50 N ATOM 609 CZ ARG C 43 -11.527 -7.278 -4.902 1.00 6.34 C ATOM 610 NH1 ARG C 43 -12.755 -6.808 -5.095 1.00 6.70 N ATOM 611 NH2 ARG C 43 -11.246 -8.532 -5.230 1.00 7.08 N ATOM 0 H ARG C 43 -12.080 -3.104 -4.664 1.00 2.70 H new ATOM 0 HA ARG C 43 -10.124 -0.963 -4.043 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -8.668 -2.518 -3.085 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -10.231 -2.941 -2.415 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -8.916 -4.372 -4.752 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -8.839 -4.908 -3.086 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -11.326 -5.099 -3.042 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -11.388 -4.589 -4.717 1.00 4.90 H new ATOM 0 HE ARG C 43 -9.631 -6.880 -4.327 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -12.972 -5.838 -4.866 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -13.481 -7.417 -5.472 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -10.300 -8.892 -5.106 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -11.976 -9.136 -5.607 1.00 7.08 H new ATOM 625 N THR C 44 -10.668 -2.230 -6.721 1.00 2.06 N ATOM 626 CA THR C 44 -10.292 -2.515 -8.096 1.00 2.06 C ATOM 627 C THR C 44 -10.440 -1.270 -8.962 1.00 2.16 C ATOM 628 O THR C 44 -11.453 -0.579 -8.878 1.00 2.44 O ATOM 629 CB THR C 44 -11.171 -3.642 -8.679 1.00 2.52 C ATOM 630 OG1 THR C 44 -12.555 -3.335 -8.461 1.00 2.71 O ATOM 631 CG2 THR C 44 -10.847 -4.988 -8.043 1.00 3.35 C ATOM 0 H THR C 44 -11.662 -2.047 -6.586 1.00 2.06 H new ATOM 0 HA THR C 44 -9.250 -2.834 -8.096 1.00 2.06 H new ATOM 0 HB THR C 44 -10.965 -3.710 -9.747 1.00 2.52 H new ATOM 0 HG1 THR C 44 -12.687 -2.365 -8.515 1.00 2.71 H new ATOM 0 HG21 THR C 44 -11.484 -5.758 -8.477 1.00 3.35 H new ATOM 0 HG22 THR C 44 -9.802 -5.235 -8.228 1.00 3.35 H new ATOM 0 HG23 THR C 44 -11.023 -4.934 -6.969 1.00 3.35 H new ATOM 639 N PRO C 45 -9.443 -0.960 -9.808 1.00 2.33 N ATOM 640 CA PRO C 45 -8.191 -1.714 -9.914 1.00 2.39 C ATOM 641 C PRO C 45 -7.164 -1.283 -8.869 1.00 2.07 C ATOM 642 O PRO C 45 -6.373 -2.091 -8.383 1.00 2.57 O ATOM 643 CB PRO C 45 -7.679 -1.367 -11.326 1.00 3.07 C ATOM 644 CG PRO C 45 -8.687 -0.425 -11.918 1.00 3.27 C ATOM 645 CD PRO C 45 -9.471 0.141 -10.767 1.00 2.88 C ATOM 0 HA PRO C 45 -8.348 -2.780 -9.748 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -6.694 -0.904 -11.280 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -7.580 -2.265 -11.936 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -8.193 0.369 -12.479 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -9.343 -0.947 -12.615 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -9.011 1.044 -10.365 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -10.488 0.404 -11.057 1.00 2.88 H new ATOM 653 N TRP C 46 -7.194 -0.004 -8.525 1.00 1.46 N ATOM 654 CA TRP C 46 -6.221 0.574 -7.613 1.00 1.16 C ATOM 655 C TRP C 46 -6.800 1.815 -6.943 1.00 0.93 C ATOM 656 O TRP C 46 -7.463 2.626 -7.593 1.00 1.34 O ATOM 657 CB TRP C 46 -4.934 0.935 -8.381 1.00 1.27 C ATOM 658 CG TRP C 46 -3.952 1.749 -7.588 1.00 1.17 C ATOM 659 CD1 TRP C 46 -2.955 1.283 -6.779 1.00 1.48 C ATOM 660 CD2 TRP C 46 -3.877 3.182 -7.535 1.00 1.05 C ATOM 661 NE1 TRP C 46 -2.268 2.337 -6.226 1.00 1.60 N ATOM 662 CE2 TRP C 46 -2.817 3.512 -6.674 1.00 1.34 C ATOM 663 CE3 TRP C 46 -4.608 4.216 -8.132 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.469 4.832 -6.396 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -4.261 5.524 -7.855 1.00 1.14 C ATOM 666 CH2 TRP C 46 -3.201 5.821 -6.994 1.00 1.35 C ATOM 0 H TRP C 46 -7.890 0.658 -8.868 1.00 1.46 H new ATOM 0 HA TRP C 46 -5.980 -0.157 -6.842 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -4.448 0.015 -8.706 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -5.204 1.488 -9.281 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -2.739 0.240 -6.600 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -1.478 2.258 -5.586 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -5.429 3.995 -8.798 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.650 5.066 -5.732 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -4.817 6.330 -8.311 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -2.954 6.854 -6.796 1.00 1.35 H new ATOM 677 N ASN C 47 -6.564 1.953 -5.649 1.00 0.83 N ATOM 678 CA ASN C 47 -6.953 3.150 -4.921 1.00 0.68 C ATOM 679 C ASN C 47 -5.990 3.380 -3.762 1.00 0.56 C ATOM 680 O ASN C 47 -5.554 2.435 -3.114 1.00 0.75 O ATOM 681 CB ASN C 47 -8.402 3.048 -4.402 1.00 0.92 C ATOM 682 CG ASN C 47 -8.613 1.943 -3.375 1.00 1.64 C ATOM 683 OD1 ASN C 47 -7.982 0.889 -3.424 1.00 2.49 O ATOM 684 ND2 ASN C 47 -9.514 2.182 -2.432 1.00 2.18 N ATOM 0 H ASN C 47 -6.102 1.246 -5.078 1.00 0.83 H new ATOM 0 HA ASN C 47 -6.907 3.997 -5.605 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -8.687 4.002 -3.958 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -9.069 2.878 -5.247 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -9.702 1.480 -1.717 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -10.019 3.068 -2.422 1.00 2.18 H new ATOM 691 N CYS C 48 -5.628 4.631 -3.526 1.00 0.39 N ATOM 692 CA CYS C 48 -4.742 4.966 -2.421 1.00 0.28 C ATOM 693 C CYS C 48 -5.566 5.297 -1.188 1.00 0.25 C ATOM 694 O CYS C 48 -6.199 6.351 -1.120 1.00 0.27 O ATOM 695 CB CYS C 48 -3.844 6.145 -2.802 1.00 0.24 C ATOM 696 SG CYS C 48 -2.672 6.680 -1.524 1.00 0.19 S ATOM 0 H CYS C 48 -5.933 5.430 -4.083 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.105 4.110 -2.199 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.282 5.877 -3.696 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.478 6.991 -3.066 1.00 0.24 H new ATOM 701 N ILE C 49 -5.549 4.393 -0.211 1.00 0.27 N ATOM 702 CA ILE C 49 -6.382 4.532 0.983 1.00 0.34 C ATOM 703 C ILE C 49 -6.084 5.825 1.733 1.00 0.35 C ATOM 704 O ILE C 49 -6.959 6.379 2.391 1.00 0.46 O ATOM 705 CB ILE C 49 -6.240 3.330 1.950 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.766 3.072 2.301 1.00 0.38 C ATOM 707 CG2 ILE C 49 -6.889 2.085 1.355 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.568 1.940 3.288 1.00 0.47 C ATOM 0 H ILE C 49 -4.967 3.555 -0.222 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.410 4.559 0.623 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.760 3.576 2.876 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.217 2.846 1.387 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.335 3.984 2.715 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -6.779 1.251 2.048 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -7.948 2.275 1.180 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.404 1.838 0.411 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.504 1.815 3.489 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.088 2.172 4.217 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -4.969 1.017 2.869 1.00 0.47 H new ATOM 720 N PHE C 50 -4.854 6.305 1.636 1.00 0.30 N ATOM 721 CA PHE C 50 -4.493 7.570 2.261 1.00 0.37 C ATOM 722 C PHE C 50 -5.037 8.761 1.472 1.00 0.40 C ATOM 723 O PHE C 50 -5.736 9.600 2.030 1.00 0.57 O ATOM 724 CB PHE C 50 -2.979 7.680 2.441 1.00 0.39 C ATOM 725 CG PHE C 50 -2.464 6.893 3.613 1.00 0.49 C ATOM 726 CD1 PHE C 50 -2.093 5.564 3.456 1.00 0.60 C ATOM 727 CD2 PHE C 50 -2.342 7.474 4.866 1.00 0.73 C ATOM 728 CE1 PHE C 50 -1.612 4.835 4.523 1.00 0.78 C ATOM 729 CE2 PHE C 50 -1.860 6.747 5.937 1.00 0.91 C ATOM 730 CZ PHE C 50 -1.530 5.451 5.796 1.00 0.89 C ATOM 0 H PHE C 50 -4.094 5.844 1.136 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.954 7.591 3.248 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.485 7.333 1.533 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.710 8.728 2.569 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.182 5.096 2.487 1.00 0.60 H new ATOM 0 HD2 PHE C 50 -2.627 8.506 5.006 1.00 0.73 H new ATOM 0 HE1 PHE C 50 -1.302 3.809 4.390 1.00 0.78 H new ATOM 0 HE2 PHE C 50 -1.747 7.225 6.899 1.00 0.91 H new ATOM 0 HZ PHE C 50 -1.203 4.880 6.653 1.00 0.89 H new ATOM 740 N CYS C 51 -4.744 8.828 0.177 1.00 0.27 N ATOM 741 CA CYS C 51 -5.174 9.969 -0.637 1.00 0.31 C ATOM 742 C CYS C 51 -6.699 10.041 -0.764 1.00 0.46 C ATOM 743 O CYS C 51 -7.263 11.126 -0.894 1.00 0.57 O ATOM 744 CB CYS C 51 -4.530 9.932 -2.030 1.00 0.24 C ATOM 745 SG CYS C 51 -2.773 10.368 -2.055 1.00 0.29 S ATOM 0 H CYS C 51 -4.217 8.117 -0.330 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.838 10.867 -0.119 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.649 8.931 -2.445 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.071 10.615 -2.685 1.00 0.24 H new ATOM 750 N ARG C 52 -7.368 8.892 -0.713 1.00 0.53 N ATOM 751 CA ARG C 52 -8.824 8.849 -0.853 1.00 0.75 C ATOM 752 C ARG C 52 -9.519 9.149 0.475 1.00 0.88 C ATOM 753 O ARG C 52 -10.734 9.335 0.520 1.00 1.08 O ATOM 754 CB ARG C 52 -9.274 7.480 -1.373 1.00 0.91 C ATOM 755 CG ARG C 52 -8.759 7.146 -2.768 1.00 1.41 C ATOM 756 CD ARG C 52 -9.557 7.845 -3.859 1.00 1.99 C ATOM 757 NE ARG C 52 -10.913 7.307 -3.978 1.00 2.73 N ATOM 758 CZ ARG C 52 -11.736 7.566 -4.995 1.00 3.62 C ATOM 759 NH1 ARG C 52 -11.355 8.369 -5.978 1.00 3.97 N ATOM 760 NH2 ARG C 52 -12.943 7.019 -5.027 1.00 4.55 N ATOM 0 H ARG C 52 -6.929 7.981 -0.576 1.00 0.53 H new ATOM 0 HA ARG C 52 -9.108 9.617 -1.572 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.937 6.710 -0.679 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -10.363 7.446 -1.382 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -7.711 7.435 -2.845 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -8.804 6.068 -2.921 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -9.608 8.912 -3.643 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -9.039 7.737 -4.812 1.00 1.99 H new ATOM 0 HE ARG C 52 -11.250 6.695 -3.235 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -10.427 8.793 -5.960 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -11.989 8.563 -6.753 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -13.242 6.400 -4.274 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -13.572 7.217 -5.805 1.00 4.55 H new ATOM 774 N MET C 53 -8.744 9.205 1.548 1.00 0.86 N ATOM 775 CA MET C 53 -9.294 9.430 2.883 1.00 1.07 C ATOM 776 C MET C 53 -8.836 10.771 3.446 1.00 1.75 C ATOM 777 O MET C 53 -9.649 11.585 3.885 1.00 2.25 O ATOM 778 CB MET C 53 -8.866 8.300 3.826 1.00 1.66 C ATOM 779 CG MET C 53 -9.332 8.475 5.261 1.00 2.21 C ATOM 780 SD MET C 53 -8.662 7.209 6.360 1.00 3.38 S ATOM 781 CE MET C 53 -9.318 7.752 7.935 1.00 3.99 C ATOM 0 H MET C 53 -7.730 9.098 1.523 1.00 0.86 H new ATOM 0 HA MET C 53 -10.381 9.443 2.802 1.00 1.07 H new ATOM 0 HB2 MET C 53 -9.254 7.356 3.443 1.00 1.66 H new ATOM 0 HB3 MET C 53 -7.779 8.226 3.816 1.00 1.66 H new ATOM 0 HG2 MET C 53 -9.033 9.460 5.620 1.00 2.21 H new ATOM 0 HG3 MET C 53 -10.421 8.441 5.293 1.00 2.21 H new ATOM 0 HE1 MET C 53 -8.992 7.070 8.720 1.00 3.99 H new ATOM 0 HE2 MET C 53 -8.955 8.756 8.153 1.00 3.99 H new ATOM 0 HE3 MET C 53 -10.407 7.761 7.892 1.00 3.99 H new ATOM 791 N LYS C 54 -7.528 10.988 3.421 1.00 2.39 N ATOM 792 CA LYS C 54 -6.924 12.187 3.991 1.00 3.47 C ATOM 793 C LYS C 54 -7.303 13.425 3.187 1.00 4.06 C ATOM 794 O LYS C 54 -8.063 14.270 3.664 1.00 4.54 O ATOM 795 CB LYS C 54 -5.398 12.034 4.035 1.00 4.30 C ATOM 796 CG LYS C 54 -4.679 13.149 4.780 1.00 4.89 C ATOM 797 CD LYS C 54 -3.174 12.924 4.781 1.00 5.90 C ATOM 798 CE LYS C 54 -2.440 13.989 5.584 1.00 6.69 C ATOM 799 NZ LYS C 54 -2.818 13.962 7.022 1.00 7.40 N ATOM 0 H LYS C 54 -6.857 10.341 3.007 1.00 2.39 H new ATOM 0 HA LYS C 54 -7.302 12.312 5.006 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -5.153 11.082 4.505 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -5.019 11.992 3.014 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -4.906 14.108 4.314 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -5.043 13.199 5.806 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -2.954 11.941 5.197 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -2.806 12.926 3.755 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -1.365 13.838 5.489 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -2.661 14.972 5.169 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -2.148 14.541 7.568 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -3.778 14.344 7.136 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -2.792 12.982 7.369 1.00 7.40 H new ATOM 813 N GLU C 55 -6.774 13.511 1.967 1.00 4.51 N ATOM 814 CA GLU C 55 -6.998 14.655 1.089 1.00 5.50 C ATOM 815 C GLU C 55 -6.569 15.947 1.781 1.00 6.29 C ATOM 816 O GLU C 55 -7.391 16.688 2.325 1.00 6.66 O ATOM 817 CB GLU C 55 -8.464 14.732 0.655 1.00 5.86 C ATOM 818 CG GLU C 55 -8.740 15.814 -0.376 1.00 6.37 C ATOM 819 CD GLU C 55 -7.917 15.640 -1.634 1.00 7.01 C ATOM 820 OE1 GLU C 55 -8.237 14.740 -2.438 1.00 7.46 O ATOM 821 OE2 GLU C 55 -6.941 16.398 -1.822 1.00 7.31 O ATOM 0 H GLU C 55 -6.179 12.789 1.561 1.00 4.51 H new ATOM 0 HA GLU C 55 -6.390 14.524 0.193 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -8.764 13.767 0.245 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -9.085 14.912 1.533 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -9.799 15.803 -0.634 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -8.528 16.790 0.061 1.00 6.37 H new ATOM 828 N SER C 56 -5.273 16.193 1.771 1.00 6.83 N ATOM 829 CA SER C 56 -4.713 17.364 2.416 1.00 7.85 C ATOM 830 C SER C 56 -3.595 17.935 1.552 1.00 8.84 C ATOM 831 O SER C 56 -2.453 17.450 1.661 1.00 9.19 O ATOM 832 CB SER C 56 -4.190 16.990 3.809 1.00 8.01 C ATOM 833 OG SER C 56 -3.891 18.140 4.583 1.00 8.31 O ATOM 834 OXT SER C 56 -3.870 18.849 0.746 1.00 9.43 O ATOM 0 H SER C 56 -4.584 15.592 1.319 1.00 6.83 H new ATOM 0 HA SER C 56 -5.486 18.124 2.533 1.00 7.85 H new ATOM 0 HB2 SER C 56 -4.935 16.386 4.327 1.00 8.01 H new ATOM 0 HB3 SER C 56 -3.295 16.376 3.709 1.00 8.01 H new ATOM 0 HG SER C 56 -3.562 17.865 5.464 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.513 8.469 -2.381 1.00 0.21 ZN HETATM 842 ZN ZN C 102 4.081 -4.128 0.872 1.00 0.33 ZN