USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 289 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 Single : A 1 ALA N :NH3+ -127:sc= -1.66 (180deg=-4.63!) USER MOD Single : A 4 SER OG : rot -50:sc= 1.3 USER MOD Single : A 8 ASN : amide:sc= -1.44 K(o=-1.4,f=-4.1!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.259 K(o=-0.26,f=-0.9) USER MOD Single : A 26 THR OG1 : rot -100:sc= 0.0131 USER MOD Single : A 33 LYS NZ :NH3+ -134:sc= 2.05 (180deg=-0.227) USER MOD Single : A 37 SER OG : rot 86:sc= 0.0228 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.357 -0.578 16.982 1.00 3.98 N ATOM 2 CA ALA A 1 -2.476 0.324 16.587 1.00 3.31 C ATOM 3 C ALA A 1 -2.065 1.133 15.355 1.00 2.40 C ATOM 4 O ALA A 1 -2.672 1.012 14.313 1.00 2.36 O ATOM 5 CB ALA A 1 -2.830 1.279 17.739 1.00 3.33 C ATOM 0 H1 ALA A 1 -1.708 -1.554 17.058 1.00 3.98 H new ATOM 0 H2 ALA A 1 -0.606 -0.535 16.263 1.00 3.98 H new ATOM 0 H3 ALA A 1 -0.975 -0.275 17.900 1.00 3.98 H new ATOM 0 HA ALA A 1 -3.352 -0.281 16.355 1.00 3.31 H new ATOM 0 HB1 ALA A 1 -3.649 1.930 17.433 1.00 3.33 H new ATOM 0 HB2 ALA A 1 -3.133 0.700 18.611 1.00 3.33 H new ATOM 0 HB3 ALA A 1 -1.959 1.885 17.990 1.00 3.33 H new ATOM 13 N PRO A 2 -1.042 1.939 15.499 1.00 2.16 N ATOM 14 CA PRO A 2 -0.553 2.769 14.391 1.00 1.69 C ATOM 15 C PRO A 2 0.270 1.926 13.418 1.00 1.55 C ATOM 16 O PRO A 2 1.483 1.904 13.473 1.00 1.92 O ATOM 17 CB PRO A 2 0.321 3.815 15.079 1.00 2.39 C ATOM 18 CG PRO A 2 0.745 3.204 16.435 1.00 3.10 C ATOM 19 CD PRO A 2 -0.283 2.107 16.759 1.00 2.95 C ATOM 0 HA PRO A 2 -1.356 3.215 13.804 1.00 1.69 H new ATOM 0 HB2 PRO A 2 1.193 4.054 14.471 1.00 2.39 H new ATOM 0 HB3 PRO A 2 -0.229 4.745 15.226 1.00 2.39 H new ATOM 0 HG2 PRO A 2 1.751 2.788 16.376 1.00 3.10 H new ATOM 0 HG3 PRO A 2 0.760 3.965 17.216 1.00 3.10 H new ATOM 0 HD2 PRO A 2 0.205 1.179 17.057 1.00 2.95 H new ATOM 0 HD3 PRO A 2 -0.935 2.402 17.581 1.00 2.95 H new ATOM 27 N LEU A 3 -0.378 1.235 12.529 1.00 1.23 N ATOM 28 CA LEU A 3 0.371 0.403 11.553 1.00 1.27 C ATOM 29 C LEU A 3 0.870 1.303 10.428 1.00 0.92 C ATOM 30 O LEU A 3 2.058 1.449 10.220 1.00 0.89 O ATOM 31 CB LEU A 3 -0.556 -0.666 10.982 1.00 1.49 C ATOM 32 CG LEU A 3 -0.965 -1.630 12.095 1.00 1.81 C ATOM 33 CD1 LEU A 3 -1.929 -2.673 11.535 1.00 2.14 C ATOM 34 CD2 LEU A 3 0.281 -2.328 12.651 1.00 2.22 C ATOM 0 H LEU A 3 -1.393 1.210 12.435 1.00 1.23 H new ATOM 0 HA LEU A 3 1.216 -0.081 12.043 1.00 1.27 H new ATOM 0 HB2 LEU A 3 -1.440 -0.201 10.545 1.00 1.49 H new ATOM 0 HB3 LEU A 3 -0.053 -1.209 10.182 1.00 1.49 H new ATOM 0 HG LEU A 3 -1.456 -1.075 12.895 1.00 1.81 H new ATOM 0 HD11 LEU A 3 -2.221 -3.361 12.328 1.00 2.14 H new ATOM 0 HD12 LEU A 3 -2.815 -2.175 11.142 1.00 2.14 H new ATOM 0 HD13 LEU A 3 -1.440 -3.228 10.735 1.00 2.14 H new ATOM 0 HD21 LEU A 3 -0.011 -3.016 13.445 1.00 2.22 H new ATOM 0 HD22 LEU A 3 0.774 -2.883 11.853 1.00 2.22 H new ATOM 0 HD23 LEU A 3 0.968 -1.582 13.051 1.00 2.22 H new ATOM 46 N SER A 4 -0.040 1.914 9.717 1.00 0.83 N ATOM 47 CA SER A 4 0.340 2.831 8.605 1.00 0.69 C ATOM 48 C SER A 4 1.203 2.096 7.575 1.00 0.57 C ATOM 49 O SER A 4 1.361 0.891 7.619 1.00 0.77 O ATOM 50 CB SER A 4 1.114 4.027 9.172 1.00 0.78 C ATOM 51 OG SER A 4 2.508 3.744 9.165 1.00 0.79 O ATOM 0 H SER A 4 -1.045 1.814 9.863 1.00 0.83 H new ATOM 0 HA SER A 4 -0.566 3.182 8.111 1.00 0.69 H new ATOM 0 HB2 SER A 4 0.911 4.918 8.578 1.00 0.78 H new ATOM 0 HB3 SER A 4 0.781 4.239 10.188 1.00 0.78 H new ATOM 0 HG SER A 4 2.666 2.867 9.574 1.00 0.79 H new ATOM 57 N CYS A 5 1.755 2.820 6.644 1.00 0.46 N ATOM 58 CA CYS A 5 2.605 2.184 5.604 1.00 0.50 C ATOM 59 C CYS A 5 4.072 2.526 5.871 1.00 0.54 C ATOM 60 O CYS A 5 4.964 1.794 5.496 1.00 0.64 O ATOM 61 CB CYS A 5 2.192 2.717 4.232 1.00 0.60 C ATOM 62 SG CYS A 5 0.424 3.104 4.259 1.00 0.67 S ATOM 0 H CYS A 5 1.653 3.831 6.559 1.00 0.46 H new ATOM 0 HA CYS A 5 2.479 1.102 5.629 1.00 0.50 H new ATOM 0 HB2 CYS A 5 2.769 3.608 3.985 1.00 0.60 H new ATOM 0 HB3 CYS A 5 2.404 1.976 3.461 1.00 0.60 H new ATOM 67 N GLY A 6 4.335 3.631 6.516 1.00 0.68 N ATOM 68 CA GLY A 6 5.747 4.005 6.797 1.00 0.79 C ATOM 69 C GLY A 6 6.303 3.106 7.899 1.00 0.71 C ATOM 70 O GLY A 6 7.395 2.585 7.793 1.00 0.77 O ATOM 0 H GLY A 6 3.634 4.288 6.859 1.00 0.68 H new ATOM 0 HA2 GLY A 6 6.348 3.904 5.893 1.00 0.79 H new ATOM 0 HA3 GLY A 6 5.804 5.050 7.102 1.00 0.79 H new ATOM 74 N ARG A 7 5.565 2.922 8.957 1.00 0.66 N ATOM 75 CA ARG A 7 6.056 2.059 10.066 1.00 0.64 C ATOM 76 C ARG A 7 6.233 0.627 9.563 1.00 0.55 C ATOM 77 O ARG A 7 7.189 -0.043 9.899 1.00 0.62 O ATOM 78 CB ARG A 7 5.040 2.071 11.209 1.00 0.72 C ATOM 79 CG ARG A 7 5.778 2.082 12.549 1.00 0.82 C ATOM 80 CD ARG A 7 5.132 1.073 13.499 1.00 1.06 C ATOM 81 NE ARG A 7 5.786 -0.255 13.340 1.00 1.10 N ATOM 82 CZ ARG A 7 5.116 -1.253 12.825 1.00 1.13 C ATOM 83 NH1 ARG A 7 4.141 -1.802 13.503 1.00 1.88 N ATOM 84 NH2 ARG A 7 5.426 -1.705 11.636 1.00 1.29 N ATOM 0 H ARG A 7 4.642 3.332 9.102 1.00 0.66 H new ATOM 0 HA ARG A 7 7.013 2.440 10.422 1.00 0.64 H new ATOM 0 HB2 ARG A 7 4.397 2.948 11.129 1.00 0.72 H new ATOM 0 HB3 ARG A 7 4.394 1.195 11.145 1.00 0.72 H new ATOM 0 HG2 ARG A 7 6.829 1.834 12.399 1.00 0.82 H new ATOM 0 HG3 ARG A 7 5.745 3.080 12.985 1.00 0.82 H new ATOM 0 HD2 ARG A 7 5.228 1.416 14.529 1.00 1.06 H new ATOM 0 HD3 ARG A 7 4.066 0.992 13.288 1.00 1.06 H new ATOM 0 HE ARG A 7 6.754 -0.386 13.632 1.00 1.10 H new ATOM 0 HH11 ARG A 7 3.905 -1.451 14.431 1.00 1.88 H new ATOM 0 HH12 ARG A 7 3.617 -2.581 13.103 1.00 1.88 H new ATOM 0 HH21 ARG A 7 6.190 -1.279 11.112 1.00 1.29 H new ATOM 0 HH22 ARG A 7 4.904 -2.483 11.234 1.00 1.29 H new ATOM 98 N ASN A 8 5.319 0.144 8.769 1.00 0.51 N ATOM 99 CA ASN A 8 5.447 -1.250 8.259 1.00 0.53 C ATOM 100 C ASN A 8 6.506 -1.304 7.160 1.00 0.58 C ATOM 101 O ASN A 8 7.101 -2.335 6.918 1.00 0.71 O ATOM 102 CB ASN A 8 4.106 -1.726 7.699 1.00 0.52 C ATOM 103 CG ASN A 8 3.207 -2.167 8.853 1.00 0.62 C ATOM 104 OD1 ASN A 8 3.663 -2.806 9.783 1.00 0.84 O ATOM 105 ND2 ASN A 8 1.942 -1.852 8.837 1.00 0.72 N ATOM 0 H ASN A 8 4.493 0.651 8.452 1.00 0.51 H new ATOM 0 HA ASN A 8 5.745 -1.901 9.081 1.00 0.53 H new ATOM 0 HB2 ASN A 8 3.628 -0.924 7.136 1.00 0.52 H new ATOM 0 HB3 ASN A 8 4.261 -2.553 7.006 1.00 0.52 H new ATOM 0 HD21 ASN A 8 1.335 -2.141 9.604 1.00 0.72 H new ATOM 0 HD22 ASN A 8 1.560 -1.316 8.058 1.00 0.72 H new ATOM 112 N GLY A 9 6.747 -0.213 6.492 1.00 0.61 N ATOM 113 CA GLY A 9 7.771 -0.215 5.413 1.00 0.72 C ATOM 114 C GLY A 9 7.108 -0.550 4.076 1.00 0.64 C ATOM 115 O GLY A 9 7.724 -1.111 3.193 1.00 0.73 O ATOM 0 H GLY A 9 6.279 0.680 6.646 1.00 0.61 H new ATOM 0 HA2 GLY A 9 8.255 0.760 5.356 1.00 0.72 H new ATOM 0 HA3 GLY A 9 8.549 -0.945 5.638 1.00 0.72 H new ATOM 119 N GLY A 10 5.862 -0.204 3.915 1.00 0.57 N ATOM 120 CA GLY A 10 5.172 -0.495 2.631 1.00 0.53 C ATOM 121 C GLY A 10 5.068 0.799 1.830 1.00 0.49 C ATOM 122 O GLY A 10 5.103 1.881 2.383 1.00 0.65 O ATOM 0 H GLY A 10 5.293 0.268 4.618 1.00 0.57 H new ATOM 0 HA2 GLY A 10 5.725 -1.246 2.066 1.00 0.53 H new ATOM 0 HA3 GLY A 10 4.179 -0.904 2.819 1.00 0.53 H new ATOM 126 N VAL A 11 4.938 0.706 0.538 1.00 0.41 N ATOM 127 CA VAL A 11 4.835 1.944 -0.281 1.00 0.41 C ATOM 128 C VAL A 11 3.432 2.052 -0.874 1.00 0.36 C ATOM 129 O VAL A 11 2.721 1.074 -0.996 1.00 0.35 O ATOM 130 CB VAL A 11 5.871 1.909 -1.408 1.00 0.49 C ATOM 131 CG1 VAL A 11 7.220 2.387 -0.870 1.00 0.90 C ATOM 132 CG2 VAL A 11 6.015 0.480 -1.935 1.00 0.82 C ATOM 0 H VAL A 11 4.899 -0.169 0.015 1.00 0.41 H new ATOM 0 HA VAL A 11 5.026 2.810 0.353 1.00 0.41 H new ATOM 0 HB VAL A 11 5.544 2.561 -2.218 1.00 0.49 H new ATOM 0 HG11 VAL A 11 7.960 2.363 -1.670 1.00 0.90 H new ATOM 0 HG12 VAL A 11 7.122 3.406 -0.496 1.00 0.90 H new ATOM 0 HG13 VAL A 11 7.541 1.733 -0.059 1.00 0.90 H new ATOM 0 HG21 VAL A 11 6.753 0.461 -2.737 1.00 0.82 H new ATOM 0 HG22 VAL A 11 6.340 -0.175 -1.127 1.00 0.82 H new ATOM 0 HG23 VAL A 11 5.055 0.135 -2.318 1.00 0.82 H new ATOM 142 N CYS A 12 3.031 3.236 -1.242 1.00 0.39 N ATOM 143 CA CYS A 12 1.676 3.419 -1.827 1.00 0.36 C ATOM 144 C CYS A 12 1.699 2.992 -3.294 1.00 0.33 C ATOM 145 O CYS A 12 2.015 3.771 -4.171 1.00 0.43 O ATOM 146 CB CYS A 12 1.280 4.893 -1.731 1.00 0.44 C ATOM 147 SG CYS A 12 1.004 5.333 0.003 1.00 0.52 S ATOM 0 H CYS A 12 3.586 4.088 -1.162 1.00 0.39 H new ATOM 0 HA CYS A 12 0.954 2.811 -1.282 1.00 0.36 H new ATOM 0 HB2 CYS A 12 2.064 5.520 -2.156 1.00 0.44 H new ATOM 0 HB3 CYS A 12 0.376 5.076 -2.312 1.00 0.44 H new ATOM 152 N ILE A 13 1.367 1.762 -3.567 1.00 0.30 N ATOM 153 CA ILE A 13 1.367 1.285 -4.975 1.00 0.32 C ATOM 154 C ILE A 13 -0.072 1.257 -5.497 1.00 0.32 C ATOM 155 O ILE A 13 -0.931 0.620 -4.915 1.00 0.34 O ATOM 156 CB ILE A 13 1.958 -0.125 -5.031 1.00 0.34 C ATOM 157 CG1 ILE A 13 3.043 -0.265 -3.960 1.00 0.39 C ATOM 158 CG2 ILE A 13 2.573 -0.369 -6.410 1.00 0.47 C ATOM 159 CD1 ILE A 13 3.868 -1.523 -4.229 1.00 0.43 C ATOM 0 H ILE A 13 1.095 1.065 -2.873 1.00 0.30 H new ATOM 0 HA ILE A 13 1.966 1.955 -5.591 1.00 0.32 H new ATOM 0 HB ILE A 13 1.169 -0.855 -4.851 1.00 0.34 H new ATOM 0 HG12 ILE A 13 3.688 0.613 -3.964 1.00 0.39 H new ATOM 0 HG13 ILE A 13 2.587 -0.321 -2.971 1.00 0.39 H new ATOM 0 HG21 ILE A 13 2.994 -1.374 -6.448 1.00 0.47 H new ATOM 0 HG22 ILE A 13 1.803 -0.269 -7.175 1.00 0.47 H new ATOM 0 HG23 ILE A 13 3.362 0.361 -6.591 1.00 0.47 H new ATOM 0 HD11 ILE A 13 4.640 -1.622 -3.466 1.00 0.43 H new ATOM 0 HD12 ILE A 13 3.218 -2.397 -4.202 1.00 0.43 H new ATOM 0 HD13 ILE A 13 4.336 -1.448 -5.211 1.00 0.43 H new ATOM 171 N PRO A 14 -0.293 1.952 -6.581 1.00 0.39 N ATOM 172 CA PRO A 14 -1.618 2.030 -7.215 1.00 0.43 C ATOM 173 C PRO A 14 -1.890 0.762 -8.023 1.00 0.41 C ATOM 174 O PRO A 14 -1.014 -0.055 -8.220 1.00 0.47 O ATOM 175 CB PRO A 14 -1.507 3.251 -8.132 1.00 0.58 C ATOM 176 CG PRO A 14 0.003 3.457 -8.402 1.00 0.64 C ATOM 177 CD PRO A 14 0.756 2.725 -7.274 1.00 0.52 C ATOM 0 HA PRO A 14 -2.435 2.118 -6.499 1.00 0.43 H new ATOM 0 HB2 PRO A 14 -2.050 3.088 -9.063 1.00 0.58 H new ATOM 0 HB3 PRO A 14 -1.941 4.132 -7.660 1.00 0.58 H new ATOM 0 HG2 PRO A 14 0.280 3.056 -9.377 1.00 0.64 H new ATOM 0 HG3 PRO A 14 0.254 4.518 -8.411 1.00 0.64 H new ATOM 0 HD2 PRO A 14 1.534 2.073 -7.672 1.00 0.52 H new ATOM 0 HD3 PRO A 14 1.244 3.428 -6.599 1.00 0.52 H new ATOM 185 N ILE A 15 -3.098 0.598 -8.491 1.00 0.44 N ATOM 186 CA ILE A 15 -3.439 -0.612 -9.289 1.00 0.51 C ATOM 187 C ILE A 15 -3.127 -1.872 -8.462 1.00 0.49 C ATOM 188 O ILE A 15 -3.826 -2.176 -7.517 1.00 0.63 O ATOM 189 CB ILE A 15 -2.641 -0.593 -10.601 1.00 0.62 C ATOM 190 CG1 ILE A 15 -2.757 0.796 -11.235 1.00 0.70 C ATOM 191 CG2 ILE A 15 -3.205 -1.640 -11.565 1.00 0.72 C ATOM 192 CD1 ILE A 15 -2.338 0.728 -12.704 1.00 1.10 C ATOM 0 H ILE A 15 -3.866 1.254 -8.353 1.00 0.44 H new ATOM 0 HA ILE A 15 -4.501 -0.619 -9.533 1.00 0.51 H new ATOM 0 HB ILE A 15 -1.595 -0.822 -10.395 1.00 0.62 H new ATOM 0 HG12 ILE A 15 -3.782 1.158 -11.155 1.00 0.70 H new ATOM 0 HG13 ILE A 15 -2.126 1.505 -10.699 1.00 0.70 H new ATOM 0 HG21 ILE A 15 -2.636 -1.623 -12.494 1.00 0.72 H new ATOM 0 HG22 ILE A 15 -3.131 -2.629 -11.112 1.00 0.72 H new ATOM 0 HG23 ILE A 15 -4.250 -1.415 -11.776 1.00 0.72 H new ATOM 0 HD11 ILE A 15 -2.422 1.718 -13.152 1.00 1.10 H new ATOM 0 HD12 ILE A 15 -1.306 0.385 -12.772 1.00 1.10 H new ATOM 0 HD13 ILE A 15 -2.988 0.033 -13.236 1.00 1.10 H new ATOM 204 N ARG A 16 -2.093 -2.604 -8.787 1.00 0.60 N ATOM 205 CA ARG A 16 -1.773 -3.821 -7.993 1.00 0.59 C ATOM 206 C ARG A 16 -0.352 -3.702 -7.449 1.00 0.53 C ATOM 207 O ARG A 16 0.348 -2.748 -7.722 1.00 0.70 O ATOM 208 CB ARG A 16 -1.880 -5.061 -8.884 1.00 0.72 C ATOM 209 CG ARG A 16 -0.950 -4.909 -10.090 1.00 0.83 C ATOM 210 CD ARG A 16 -0.039 -6.135 -10.190 1.00 0.99 C ATOM 211 NE ARG A 16 -0.860 -7.373 -10.071 1.00 1.10 N ATOM 212 CZ ARG A 16 -0.376 -8.417 -9.448 1.00 1.29 C ATOM 213 NH1 ARG A 16 -0.429 -8.477 -8.138 1.00 1.61 N ATOM 214 NH2 ARG A 16 0.168 -9.394 -10.136 1.00 1.86 N ATOM 0 H ARG A 16 -1.461 -2.411 -9.564 1.00 0.60 H new ATOM 0 HA ARG A 16 -2.477 -3.914 -7.166 1.00 0.59 H new ATOM 0 HB2 ARG A 16 -1.614 -5.953 -8.317 1.00 0.72 H new ATOM 0 HB3 ARG A 16 -2.909 -5.192 -9.220 1.00 0.72 H new ATOM 0 HG2 ARG A 16 -1.536 -4.802 -11.003 1.00 0.83 H new ATOM 0 HG3 ARG A 16 -0.350 -4.004 -9.989 1.00 0.83 H new ATOM 0 HD2 ARG A 16 0.494 -6.129 -11.141 1.00 0.99 H new ATOM 0 HD3 ARG A 16 0.714 -6.108 -9.402 1.00 0.99 H new ATOM 0 HE ARG A 16 -1.796 -7.406 -10.474 1.00 1.10 H new ATOM 0 HH11 ARG A 16 -0.846 -7.711 -7.609 1.00 1.61 H new ATOM 0 HH12 ARG A 16 -0.053 -9.289 -7.649 1.00 1.61 H new ATOM 0 HH21 ARG A 16 0.213 -9.338 -11.153 1.00 1.86 H new ATOM 0 HH22 ARG A 16 0.546 -10.209 -9.653 1.00 1.86 H new ATOM 228 N CYS A 17 0.084 -4.662 -6.685 1.00 0.50 N ATOM 229 CA CYS A 17 1.461 -4.598 -6.129 1.00 0.47 C ATOM 230 C CYS A 17 2.196 -5.896 -6.461 1.00 0.51 C ATOM 231 O CYS A 17 1.575 -6.909 -6.716 1.00 0.59 O ATOM 232 CB CYS A 17 1.390 -4.424 -4.611 1.00 0.47 C ATOM 233 SG CYS A 17 -0.306 -4.006 -4.130 1.00 0.57 S ATOM 0 H CYS A 17 -0.454 -5.488 -6.422 1.00 0.50 H new ATOM 0 HA CYS A 17 1.995 -3.753 -6.564 1.00 0.47 H new ATOM 0 HB2 CYS A 17 1.705 -5.342 -4.114 1.00 0.47 H new ATOM 0 HB3 CYS A 17 2.074 -3.638 -4.292 1.00 0.47 H new ATOM 238 N PRO A 18 3.499 -5.824 -6.446 1.00 0.53 N ATOM 239 CA PRO A 18 4.361 -6.980 -6.737 1.00 0.61 C ATOM 240 C PRO A 18 4.423 -7.905 -5.521 1.00 0.53 C ATOM 241 O PRO A 18 3.966 -7.557 -4.451 1.00 0.55 O ATOM 242 CB PRO A 18 5.727 -6.350 -7.019 1.00 0.71 C ATOM 243 CG PRO A 18 5.716 -4.962 -6.334 1.00 0.69 C ATOM 244 CD PRO A 18 4.235 -4.582 -6.137 1.00 0.57 C ATOM 0 HA PRO A 18 4.004 -7.589 -7.568 1.00 0.61 H new ATOM 0 HB2 PRO A 18 6.531 -6.972 -6.624 1.00 0.71 H new ATOM 0 HB3 PRO A 18 5.896 -6.253 -8.091 1.00 0.71 H new ATOM 0 HG2 PRO A 18 6.238 -4.997 -5.378 1.00 0.69 H new ATOM 0 HG3 PRO A 18 6.228 -4.222 -6.949 1.00 0.69 H new ATOM 0 HD2 PRO A 18 4.042 -4.247 -5.118 1.00 0.57 H new ATOM 0 HD3 PRO A 18 3.941 -3.769 -6.801 1.00 0.57 H new ATOM 252 N VAL A 19 4.980 -9.073 -5.676 1.00 0.58 N ATOM 253 CA VAL A 19 5.066 -10.017 -4.526 1.00 0.55 C ATOM 254 C VAL A 19 6.025 -9.449 -3.474 1.00 0.52 C ATOM 255 O VAL A 19 6.916 -8.690 -3.797 1.00 0.56 O ATOM 256 CB VAL A 19 5.583 -11.373 -5.018 1.00 0.65 C ATOM 257 CG1 VAL A 19 4.556 -11.995 -5.966 1.00 0.81 C ATOM 258 CG2 VAL A 19 6.907 -11.182 -5.761 1.00 0.74 C ATOM 0 H VAL A 19 5.380 -9.416 -6.550 1.00 0.58 H new ATOM 0 HA VAL A 19 4.079 -10.147 -4.083 1.00 0.55 H new ATOM 0 HB VAL A 19 5.739 -12.031 -4.163 1.00 0.65 H new ATOM 0 HG11 VAL A 19 4.922 -12.960 -6.317 1.00 0.81 H new ATOM 0 HG12 VAL A 19 3.612 -12.135 -5.439 1.00 0.81 H new ATOM 0 HG13 VAL A 19 4.401 -11.334 -6.819 1.00 0.81 H new ATOM 0 HG21 VAL A 19 7.271 -12.148 -6.109 1.00 0.74 H new ATOM 0 HG22 VAL A 19 6.753 -10.523 -6.615 1.00 0.74 H new ATOM 0 HG23 VAL A 19 7.641 -10.738 -5.088 1.00 0.74 H new ATOM 268 N PRO A 20 5.811 -9.835 -2.241 1.00 0.54 N ATOM 269 CA PRO A 20 4.726 -10.758 -1.856 1.00 0.58 C ATOM 270 C PRO A 20 3.379 -10.025 -1.768 1.00 0.58 C ATOM 271 O PRO A 20 2.383 -10.605 -1.386 1.00 0.67 O ATOM 272 CB PRO A 20 5.158 -11.258 -0.475 1.00 0.67 C ATOM 273 CG PRO A 20 6.133 -10.199 0.090 1.00 0.66 C ATOM 274 CD PRO A 20 6.649 -9.387 -1.113 1.00 0.60 C ATOM 0 HA PRO A 20 4.581 -11.561 -2.579 1.00 0.58 H new ATOM 0 HB2 PRO A 20 4.296 -11.380 0.180 1.00 0.67 H new ATOM 0 HB3 PRO A 20 5.643 -12.231 -0.549 1.00 0.67 H new ATOM 0 HG2 PRO A 20 5.628 -9.551 0.806 1.00 0.66 H new ATOM 0 HG3 PRO A 20 6.959 -10.676 0.618 1.00 0.66 H new ATOM 0 HD2 PRO A 20 6.547 -8.315 -0.943 1.00 0.60 H new ATOM 0 HD3 PRO A 20 7.705 -9.581 -1.300 1.00 0.60 H new ATOM 282 N MET A 21 3.339 -8.765 -2.121 1.00 0.51 N ATOM 283 CA MET A 21 2.058 -8.006 -2.065 1.00 0.53 C ATOM 284 C MET A 21 1.539 -7.972 -0.629 1.00 0.51 C ATOM 285 O MET A 21 0.438 -8.396 -0.347 1.00 0.58 O ATOM 286 CB MET A 21 1.018 -8.676 -2.968 1.00 0.62 C ATOM 287 CG MET A 21 -0.149 -7.716 -3.208 1.00 0.68 C ATOM 288 SD MET A 21 -0.811 -7.971 -4.874 1.00 0.78 S ATOM 289 CE MET A 21 -2.435 -8.597 -4.376 1.00 1.46 C ATOM 0 H MET A 21 4.144 -8.229 -2.447 1.00 0.51 H new ATOM 0 HA MET A 21 2.233 -6.987 -2.410 1.00 0.53 H new ATOM 0 HB2 MET A 21 1.473 -8.956 -3.918 1.00 0.62 H new ATOM 0 HB3 MET A 21 0.657 -9.594 -2.505 1.00 0.62 H new ATOM 0 HG2 MET A 21 -0.930 -7.883 -2.466 1.00 0.68 H new ATOM 0 HG3 MET A 21 0.185 -6.685 -3.092 1.00 0.68 H new ATOM 0 HE1 MET A 21 -3.025 -8.824 -5.264 1.00 1.46 H new ATOM 0 HE2 MET A 21 -2.309 -9.502 -3.782 1.00 1.46 H new ATOM 0 HE3 MET A 21 -2.950 -7.842 -3.782 1.00 1.46 H new ATOM 299 N ARG A 22 2.317 -7.462 0.279 1.00 0.46 N ATOM 300 CA ARG A 22 1.853 -7.395 1.690 1.00 0.50 C ATOM 301 C ARG A 22 1.132 -6.065 1.903 1.00 0.48 C ATOM 302 O ARG A 22 1.735 -5.068 2.246 1.00 0.51 O ATOM 303 CB ARG A 22 3.055 -7.494 2.632 1.00 0.52 C ATOM 304 CG ARG A 22 2.641 -8.231 3.910 1.00 0.63 C ATOM 305 CD ARG A 22 3.883 -8.747 4.646 1.00 1.23 C ATOM 306 NE ARG A 22 4.899 -9.214 3.663 1.00 0.97 N ATOM 307 CZ ARG A 22 5.134 -10.492 3.520 1.00 1.02 C ATOM 308 NH1 ARG A 22 4.172 -11.293 3.129 1.00 1.23 N ATOM 309 NH2 ARG A 22 6.330 -10.965 3.765 1.00 1.02 N ATOM 0 H ARG A 22 3.251 -7.090 0.107 1.00 0.46 H new ATOM 0 HA ARG A 22 1.174 -8.221 1.901 1.00 0.50 H new ATOM 0 HB2 ARG A 22 3.872 -8.024 2.142 1.00 0.52 H new ATOM 0 HB3 ARG A 22 3.422 -6.497 2.877 1.00 0.52 H new ATOM 0 HG2 ARG A 22 2.076 -7.561 4.559 1.00 0.63 H new ATOM 0 HG3 ARG A 22 1.983 -9.064 3.662 1.00 0.63 H new ATOM 0 HD2 ARG A 22 4.303 -7.956 5.267 1.00 1.23 H new ATOM 0 HD3 ARG A 22 3.608 -9.564 5.313 1.00 1.23 H new ATOM 0 HE ARG A 22 5.412 -8.536 3.100 1.00 0.97 H new ATOM 0 HH11 ARG A 22 3.243 -10.918 2.937 1.00 1.23 H new ATOM 0 HH12 ARG A 22 4.353 -12.291 3.017 1.00 1.23 H new ATOM 0 HH21 ARG A 22 7.075 -10.337 4.066 1.00 1.02 H new ATOM 0 HH22 ARG A 22 6.517 -11.962 3.654 1.00 1.02 H new ATOM 323 N GLN A 23 -0.153 -6.042 1.686 1.00 0.50 N ATOM 324 CA GLN A 23 -0.915 -4.777 1.863 1.00 0.52 C ATOM 325 C GLN A 23 -1.079 -4.484 3.352 1.00 0.55 C ATOM 326 O GLN A 23 -1.669 -5.253 4.083 1.00 0.72 O ATOM 327 CB GLN A 23 -2.297 -4.914 1.220 1.00 0.57 C ATOM 328 CG GLN A 23 -2.776 -3.541 0.744 1.00 0.71 C ATOM 329 CD GLN A 23 -4.265 -3.378 1.056 1.00 0.86 C ATOM 330 OE1 GLN A 23 -5.041 -3.034 0.188 1.00 1.03 O ATOM 331 NE2 GLN A 23 -4.701 -3.609 2.267 1.00 1.23 N ATOM 0 H GLN A 23 -0.708 -6.846 1.393 1.00 0.50 H new ATOM 0 HA GLN A 23 -0.372 -3.961 1.387 1.00 0.52 H new ATOM 0 HB2 GLN A 23 -2.252 -5.607 0.380 1.00 0.57 H new ATOM 0 HB3 GLN A 23 -3.004 -5.329 1.938 1.00 0.57 H new ATOM 0 HG2 GLN A 23 -2.203 -2.755 1.236 1.00 0.71 H new ATOM 0 HG3 GLN A 23 -2.606 -3.437 -0.328 1.00 0.71 H new ATOM 0 HE21 GLN A 23 -4.050 -3.898 2.997 1.00 1.23 H new ATOM 0 HE22 GLN A 23 -5.692 -3.500 2.482 1.00 1.23 H new ATOM 340 N ILE A 24 -0.568 -3.375 3.803 1.00 0.51 N ATOM 341 CA ILE A 24 -0.698 -3.024 5.242 1.00 0.57 C ATOM 342 C ILE A 24 -1.418 -1.678 5.370 1.00 0.60 C ATOM 343 O ILE A 24 -1.169 -0.913 6.280 1.00 0.78 O ATOM 344 CB ILE A 24 0.693 -2.924 5.872 1.00 0.57 C ATOM 345 CG1 ILE A 24 1.499 -1.832 5.161 1.00 0.56 C ATOM 346 CG2 ILE A 24 1.417 -4.266 5.732 1.00 0.63 C ATOM 347 CD1 ILE A 24 2.611 -2.472 4.328 1.00 0.65 C ATOM 0 H ILE A 24 -0.064 -2.694 3.235 1.00 0.51 H new ATOM 0 HA ILE A 24 -1.271 -3.795 5.757 1.00 0.57 H new ATOM 0 HB ILE A 24 0.595 -2.674 6.928 1.00 0.57 H new ATOM 0 HG12 ILE A 24 0.844 -1.243 4.519 1.00 0.56 H new ATOM 0 HG13 ILE A 24 1.928 -1.148 5.893 1.00 0.56 H new ATOM 0 HG21 ILE A 24 2.408 -4.194 6.181 1.00 0.63 H new ATOM 0 HG22 ILE A 24 0.845 -5.043 6.239 1.00 0.63 H new ATOM 0 HG23 ILE A 24 1.515 -4.518 4.676 1.00 0.63 H new ATOM 0 HD11 ILE A 24 3.182 -1.693 3.824 1.00 0.65 H new ATOM 0 HD12 ILE A 24 3.272 -3.042 4.981 1.00 0.65 H new ATOM 0 HD13 ILE A 24 2.172 -3.138 3.585 1.00 0.65 H new ATOM 359 N GLY A 25 -2.305 -1.378 4.462 1.00 0.57 N ATOM 360 CA GLY A 25 -3.034 -0.083 4.531 1.00 0.60 C ATOM 361 C GLY A 25 -3.341 0.387 3.114 1.00 0.49 C ATOM 362 O GLY A 25 -3.046 -0.294 2.151 1.00 0.47 O ATOM 0 H GLY A 25 -2.556 -1.976 3.674 1.00 0.57 H new ATOM 0 HA2 GLY A 25 -3.958 -0.200 5.098 1.00 0.60 H new ATOM 0 HA3 GLY A 25 -2.432 0.661 5.053 1.00 0.60 H new ATOM 366 N THR A 26 -3.935 1.539 2.969 1.00 0.50 N ATOM 367 CA THR A 26 -4.257 2.032 1.606 1.00 0.45 C ATOM 368 C THR A 26 -3.878 3.509 1.487 1.00 0.47 C ATOM 369 O THR A 26 -3.709 4.196 2.474 1.00 0.65 O ATOM 370 CB THR A 26 -5.755 1.846 1.348 1.00 0.51 C ATOM 371 OG1 THR A 26 -6.494 2.291 2.480 1.00 0.63 O ATOM 372 CG2 THR A 26 -6.043 0.365 1.100 1.00 0.61 C ATOM 0 H THR A 26 -4.209 2.156 3.733 1.00 0.50 H new ATOM 0 HA THR A 26 -3.691 1.467 0.865 1.00 0.45 H new ATOM 0 HB THR A 26 -6.050 2.428 0.475 1.00 0.51 H new ATOM 0 HG1 THR A 26 -6.760 1.519 3.021 1.00 0.63 H new ATOM 0 HG21 THR A 26 -7.108 0.227 0.916 1.00 0.61 H new ATOM 0 HG22 THR A 26 -5.478 0.025 0.232 1.00 0.61 H new ATOM 0 HG23 THR A 26 -5.748 -0.214 1.975 1.00 0.61 H new ATOM 380 N CYS A 27 -3.736 4.002 0.286 1.00 0.44 N ATOM 381 CA CYS A 27 -3.362 5.432 0.107 1.00 0.51 C ATOM 382 C CYS A 27 -4.373 6.118 -0.811 1.00 0.52 C ATOM 383 O CYS A 27 -4.841 5.546 -1.782 1.00 0.49 O ATOM 384 CB CYS A 27 -1.970 5.523 -0.524 1.00 0.55 C ATOM 385 SG CYS A 27 -0.800 4.531 0.435 1.00 0.52 S ATOM 0 H CYS A 27 -3.863 3.475 -0.578 1.00 0.44 H new ATOM 0 HA CYS A 27 -3.358 5.925 1.079 1.00 0.51 H new ATOM 0 HB2 CYS A 27 -2.003 5.169 -1.554 1.00 0.55 H new ATOM 0 HB3 CYS A 27 -1.641 6.562 -0.555 1.00 0.55 H new ATOM 390 N PHE A 28 -4.700 7.350 -0.512 1.00 0.63 N ATOM 391 CA PHE A 28 -5.670 8.111 -1.352 1.00 0.69 C ATOM 392 C PHE A 28 -6.988 7.347 -1.455 1.00 0.68 C ATOM 393 O PHE A 28 -7.647 7.372 -2.472 1.00 0.69 O ATOM 394 CB PHE A 28 -5.088 8.314 -2.752 1.00 0.68 C ATOM 395 CG PHE A 28 -3.695 8.885 -2.635 1.00 0.71 C ATOM 396 CD1 PHE A 28 -3.515 10.207 -2.210 1.00 0.97 C ATOM 397 CD2 PHE A 28 -2.584 8.093 -2.950 1.00 0.70 C ATOM 398 CE1 PHE A 28 -2.225 10.737 -2.101 1.00 1.11 C ATOM 399 CE2 PHE A 28 -1.293 8.624 -2.839 1.00 0.84 C ATOM 400 CZ PHE A 28 -1.114 9.945 -2.414 1.00 1.00 C ATOM 0 H PHE A 28 -4.331 7.865 0.287 1.00 0.63 H new ATOM 0 HA PHE A 28 -5.855 9.080 -0.889 1.00 0.69 H new ATOM 0 HB2 PHE A 28 -5.061 7.365 -3.288 1.00 0.68 H new ATOM 0 HB3 PHE A 28 -5.722 8.988 -3.328 1.00 0.68 H new ATOM 0 HD1 PHE A 28 -4.372 10.817 -1.966 1.00 0.97 H new ATOM 0 HD2 PHE A 28 -2.723 7.073 -3.278 1.00 0.70 H new ATOM 0 HE1 PHE A 28 -2.086 11.757 -1.775 1.00 1.11 H new ATOM 0 HE2 PHE A 28 -0.435 8.014 -3.081 1.00 0.84 H new ATOM 0 HZ PHE A 28 -0.118 10.354 -2.327 1.00 1.00 H new ATOM 410 N GLY A 29 -7.381 6.671 -0.415 1.00 0.71 N ATOM 411 CA GLY A 29 -8.659 5.913 -0.472 1.00 0.76 C ATOM 412 C GLY A 29 -8.365 4.468 -0.866 1.00 0.68 C ATOM 413 O GLY A 29 -7.486 3.835 -0.316 1.00 0.69 O ATOM 0 H GLY A 29 -6.875 6.610 0.469 1.00 0.71 H new ATOM 0 HA2 GLY A 29 -9.159 5.945 0.496 1.00 0.76 H new ATOM 0 HA3 GLY A 29 -9.335 6.370 -1.195 1.00 0.76 H new ATOM 417 N ARG A 30 -9.095 3.935 -1.808 1.00 0.67 N ATOM 418 CA ARG A 30 -8.857 2.526 -2.225 1.00 0.67 C ATOM 419 C ARG A 30 -8.131 2.394 -3.591 1.00 0.60 C ATOM 420 O ARG A 30 -7.902 1.280 -4.015 1.00 0.64 O ATOM 421 CB ARG A 30 -10.204 1.807 -2.317 1.00 0.82 C ATOM 422 CG ARG A 30 -10.342 0.822 -1.154 1.00 1.15 C ATOM 423 CD ARG A 30 -11.649 1.106 -0.403 1.00 1.49 C ATOM 424 NE ARG A 30 -11.394 1.269 1.063 1.00 1.48 N ATOM 425 CZ ARG A 30 -10.180 1.453 1.516 1.00 1.35 C ATOM 426 NH1 ARG A 30 -9.619 2.634 1.429 1.00 1.40 N ATOM 427 NH2 ARG A 30 -9.530 0.451 2.058 1.00 1.70 N ATOM 0 H ARG A 30 -9.845 4.415 -2.306 1.00 0.67 H new ATOM 0 HA ARG A 30 -8.205 2.080 -1.474 1.00 0.67 H new ATOM 0 HB2 ARG A 30 -11.017 2.532 -2.291 1.00 0.82 H new ATOM 0 HB3 ARG A 30 -10.280 1.277 -3.266 1.00 0.82 H new ATOM 0 HG2 ARG A 30 -10.338 -0.202 -1.527 1.00 1.15 H new ATOM 0 HG3 ARG A 30 -9.492 0.918 -0.478 1.00 1.15 H new ATOM 0 HD2 ARG A 30 -12.112 2.010 -0.799 1.00 1.49 H new ATOM 0 HD3 ARG A 30 -12.352 0.289 -0.566 1.00 1.49 H new ATOM 0 HE ARG A 30 -12.176 1.236 1.717 1.00 1.48 H new ATOM 0 HH11 ARG A 30 -10.129 3.411 1.008 1.00 1.40 H new ATOM 0 HH12 ARG A 30 -8.673 2.776 1.782 1.00 1.40 H new ATOM 0 HH21 ARG A 30 -9.971 -0.466 2.125 1.00 1.70 H new ATOM 0 HH22 ARG A 30 -8.584 0.589 2.413 1.00 1.70 H new ATOM 441 N PRO A 31 -7.771 3.479 -4.264 1.00 0.58 N ATOM 442 CA PRO A 31 -7.078 3.360 -5.560 1.00 0.59 C ATOM 443 C PRO A 31 -5.624 2.945 -5.337 1.00 0.50 C ATOM 444 O PRO A 31 -5.106 2.074 -6.010 1.00 0.58 O ATOM 445 CB PRO A 31 -7.168 4.762 -6.165 1.00 0.65 C ATOM 446 CG PRO A 31 -7.403 5.728 -4.985 1.00 0.65 C ATOM 447 CD PRO A 31 -7.989 4.881 -3.840 1.00 0.63 C ATOM 0 HA PRO A 31 -7.517 2.606 -6.214 1.00 0.59 H new ATOM 0 HB2 PRO A 31 -6.252 5.015 -6.698 1.00 0.65 H new ATOM 0 HB3 PRO A 31 -7.983 4.823 -6.886 1.00 0.65 H new ATOM 0 HG2 PRO A 31 -6.470 6.202 -4.679 1.00 0.65 H new ATOM 0 HG3 PRO A 31 -8.089 6.527 -5.268 1.00 0.65 H new ATOM 0 HD2 PRO A 31 -7.489 5.092 -2.895 1.00 0.63 H new ATOM 0 HD3 PRO A 31 -9.049 5.091 -3.694 1.00 0.63 H new ATOM 455 N VAL A 32 -4.964 3.546 -4.387 1.00 0.41 N ATOM 456 CA VAL A 32 -3.557 3.168 -4.119 1.00 0.35 C ATOM 457 C VAL A 32 -3.521 2.359 -2.828 1.00 0.30 C ATOM 458 O VAL A 32 -4.308 2.581 -1.931 1.00 0.38 O ATOM 459 CB VAL A 32 -2.712 4.434 -3.981 1.00 0.43 C ATOM 460 CG1 VAL A 32 -1.230 4.081 -4.113 1.00 0.47 C ATOM 461 CG2 VAL A 32 -3.095 5.416 -5.091 1.00 0.58 C ATOM 0 H VAL A 32 -5.341 4.281 -3.788 1.00 0.41 H new ATOM 0 HA VAL A 32 -3.154 2.571 -4.937 1.00 0.35 H new ATOM 0 HB VAL A 32 -2.892 4.886 -3.005 1.00 0.43 H new ATOM 0 HG11 VAL A 32 -0.630 4.986 -4.014 1.00 0.47 H new ATOM 0 HG12 VAL A 32 -0.953 3.375 -3.330 1.00 0.47 H new ATOM 0 HG13 VAL A 32 -1.049 3.630 -5.089 1.00 0.47 H new ATOM 0 HG21 VAL A 32 -2.496 6.322 -4.998 1.00 0.58 H new ATOM 0 HG22 VAL A 32 -2.911 4.957 -6.062 1.00 0.58 H new ATOM 0 HG23 VAL A 32 -4.152 5.670 -5.004 1.00 0.58 H new ATOM 471 N LYS A 33 -2.638 1.408 -2.725 1.00 0.28 N ATOM 472 CA LYS A 33 -2.591 0.585 -1.489 1.00 0.34 C ATOM 473 C LYS A 33 -1.171 0.561 -0.934 1.00 0.33 C ATOM 474 O LYS A 33 -0.211 0.740 -1.655 1.00 0.33 O ATOM 475 CB LYS A 33 -3.033 -0.842 -1.811 1.00 0.38 C ATOM 476 CG LYS A 33 -4.505 -0.839 -2.232 1.00 0.43 C ATOM 477 CD LYS A 33 -4.733 -1.888 -3.321 1.00 0.48 C ATOM 478 CE LYS A 33 -5.191 -1.197 -4.608 1.00 0.66 C ATOM 479 NZ LYS A 33 -4.025 -0.542 -5.268 1.00 0.74 N ATOM 0 H LYS A 33 -1.951 1.166 -3.439 1.00 0.28 H new ATOM 0 HA LYS A 33 -3.260 1.018 -0.745 1.00 0.34 H new ATOM 0 HB2 LYS A 33 -2.416 -1.253 -2.610 1.00 0.38 H new ATOM 0 HB3 LYS A 33 -2.894 -1.482 -0.940 1.00 0.38 H new ATOM 0 HG2 LYS A 33 -5.140 -1.051 -1.371 1.00 0.43 H new ATOM 0 HG3 LYS A 33 -4.786 0.148 -2.600 1.00 0.43 H new ATOM 0 HD2 LYS A 33 -3.814 -2.445 -3.502 1.00 0.48 H new ATOM 0 HD3 LYS A 33 -5.484 -2.608 -2.995 1.00 0.48 H new ATOM 0 HE2 LYS A 33 -5.642 -1.925 -5.283 1.00 0.66 H new ATOM 0 HE3 LYS A 33 -5.957 -0.455 -4.381 1.00 0.66 H new ATOM 0 HZ1 LYS A 33 -4.287 0.421 -5.559 1.00 0.74 H new ATOM 0 HZ2 LYS A 33 -3.228 -0.497 -4.601 1.00 0.74 H new ATOM 0 HZ3 LYS A 33 -3.745 -1.093 -6.105 1.00 0.74 H new ATOM 493 N CYS A 34 -1.028 0.328 0.338 1.00 0.36 N ATOM 494 CA CYS A 34 0.331 0.279 0.937 1.00 0.37 C ATOM 495 C CYS A 34 0.835 -1.158 0.860 1.00 0.35 C ATOM 496 O CYS A 34 0.751 -1.908 1.810 1.00 0.44 O ATOM 497 CB CYS A 34 0.265 0.718 2.399 1.00 0.46 C ATOM 498 SG CYS A 34 -0.267 2.445 2.480 1.00 0.56 S ATOM 0 H CYS A 34 -1.796 0.169 0.990 1.00 0.36 H new ATOM 0 HA CYS A 34 1.003 0.946 0.397 1.00 0.37 H new ATOM 0 HB2 CYS A 34 -0.430 0.085 2.950 1.00 0.46 H new ATOM 0 HB3 CYS A 34 1.241 0.604 2.870 1.00 0.46 H new ATOM 503 N CYS A 35 1.343 -1.553 -0.272 1.00 0.30 N ATOM 504 CA CYS A 35 1.834 -2.947 -0.415 1.00 0.32 C ATOM 505 C CYS A 35 3.325 -3.006 -0.092 1.00 0.29 C ATOM 506 O CYS A 35 4.078 -2.108 -0.410 1.00 0.38 O ATOM 507 CB CYS A 35 1.609 -3.416 -1.852 1.00 0.35 C ATOM 508 SG CYS A 35 -0.124 -3.156 -2.305 1.00 0.50 S ATOM 0 H CYS A 35 1.439 -0.970 -1.103 1.00 0.30 H new ATOM 0 HA CYS A 35 1.291 -3.593 0.274 1.00 0.32 H new ATOM 0 HB2 CYS A 35 2.260 -2.867 -2.532 1.00 0.35 H new ATOM 0 HB3 CYS A 35 1.867 -4.471 -1.946 1.00 0.35 H new ATOM 513 N ARG A 36 3.753 -4.066 0.533 1.00 0.34 N ATOM 514 CA ARG A 36 5.193 -4.203 0.874 1.00 0.35 C ATOM 515 C ARG A 36 5.834 -5.183 -0.105 1.00 0.35 C ATOM 516 O ARG A 36 5.214 -6.138 -0.531 1.00 0.40 O ATOM 517 CB ARG A 36 5.331 -4.749 2.296 1.00 0.43 C ATOM 518 CG ARG A 36 6.593 -4.178 2.941 1.00 0.50 C ATOM 519 CD ARG A 36 6.306 -3.835 4.403 1.00 0.62 C ATOM 520 NE ARG A 36 5.705 -5.015 5.083 1.00 0.67 N ATOM 521 CZ ARG A 36 6.429 -5.731 5.901 1.00 0.76 C ATOM 522 NH1 ARG A 36 6.558 -5.362 7.151 1.00 0.91 N ATOM 523 NH2 ARG A 36 7.034 -6.807 5.466 1.00 0.89 N ATOM 0 H ARG A 36 3.164 -4.846 0.823 1.00 0.34 H new ATOM 0 HA ARG A 36 5.684 -3.232 0.811 1.00 0.35 H new ATOM 0 HB2 ARG A 36 4.455 -4.481 2.886 1.00 0.43 H new ATOM 0 HB3 ARG A 36 5.381 -5.838 2.276 1.00 0.43 H new ATOM 0 HG2 ARG A 36 7.406 -4.902 2.879 1.00 0.50 H new ATOM 0 HG3 ARG A 36 6.918 -3.287 2.404 1.00 0.50 H new ATOM 0 HD2 ARG A 36 7.228 -3.543 4.906 1.00 0.62 H new ATOM 0 HD3 ARG A 36 5.627 -2.984 4.461 1.00 0.62 H new ATOM 0 HE ARG A 36 4.731 -5.264 4.911 1.00 0.67 H new ATOM 0 HH11 ARG A 36 6.094 -4.517 7.484 1.00 0.91 H new ATOM 0 HH12 ARG A 36 7.123 -5.920 7.792 1.00 0.91 H new ATOM 0 HH21 ARG A 36 6.940 -7.085 4.489 1.00 0.89 H new ATOM 0 HH22 ARG A 36 7.600 -7.367 6.104 1.00 0.89 H new ATOM 537 N SER A 37 7.067 -4.962 -0.460 1.00 0.40 N ATOM 538 CA SER A 37 7.747 -5.889 -1.404 1.00 0.46 C ATOM 539 C SER A 37 8.544 -6.930 -0.612 1.00 0.48 C ATOM 540 O SER A 37 9.447 -7.557 -1.127 1.00 0.58 O ATOM 541 CB SER A 37 8.694 -5.088 -2.294 1.00 0.60 C ATOM 542 OG SER A 37 8.511 -3.701 -2.031 1.00 0.85 O ATOM 0 H SER A 37 7.634 -4.178 -0.137 1.00 0.40 H new ATOM 0 HA SER A 37 7.006 -6.397 -2.021 1.00 0.46 H new ATOM 0 HB2 SER A 37 9.727 -5.375 -2.100 1.00 0.60 H new ATOM 0 HB3 SER A 37 8.496 -5.302 -3.344 1.00 0.60 H new ATOM 0 HG SER A 37 9.070 -3.436 -1.271 1.00 0.85 H new ATOM 548 N TRP A 38 8.215 -7.118 0.639 1.00 0.51 N ATOM 549 CA TRP A 38 8.944 -8.110 1.466 1.00 0.63 C ATOM 550 C TRP A 38 8.121 -8.380 2.720 1.00 0.71 C ATOM 551 O TRP A 38 8.554 -9.172 3.539 1.00 0.86 O ATOM 552 CB TRP A 38 10.313 -7.549 1.863 1.00 0.70 C ATOM 553 CG TRP A 38 10.162 -6.133 2.319 1.00 0.68 C ATOM 554 CD1 TRP A 38 10.113 -5.053 1.504 1.00 0.67 C ATOM 555 CD2 TRP A 38 10.045 -5.623 3.678 1.00 0.77 C ATOM 556 NE1 TRP A 38 9.965 -3.916 2.276 1.00 0.75 N ATOM 557 CE2 TRP A 38 9.920 -4.215 3.622 1.00 0.79 C ATOM 558 CE3 TRP A 38 10.032 -6.241 4.940 1.00 0.91 C ATOM 559 CZ2 TRP A 38 9.789 -3.446 4.779 1.00 0.92 C ATOM 560 CZ3 TRP A 38 9.901 -5.470 6.107 1.00 1.02 C ATOM 561 CH2 TRP A 38 9.779 -4.076 6.026 1.00 1.02 C ATOM 562 OXT TRP A 38 7.067 -7.780 2.843 1.00 0.71 O ATOM 0 H TRP A 38 7.467 -6.621 1.122 1.00 0.51 H new ATOM 0 HA TRP A 38 9.092 -9.031 0.903 1.00 0.63 H new ATOM 0 HB2 TRP A 38 10.748 -8.153 2.659 1.00 0.70 H new ATOM 0 HB3 TRP A 38 10.997 -7.598 1.016 1.00 0.70 H new ATOM 0 HD1 TRP A 38 10.179 -5.076 0.426 1.00 0.67 H new ATOM 0 HE1 TRP A 38 9.897 -2.971 1.897 1.00 0.75 H new ATOM 0 HE3 TRP A 38 10.123 -7.315 5.013 1.00 0.91 H new ATOM 0 HZ2 TRP A 38 9.696 -2.372 4.711 1.00 0.92 H new ATOM 0 HZ3 TRP A 38 9.894 -5.954 7.072 1.00 1.02 H new ATOM 0 HH2 TRP A 38 9.677 -3.489 6.927 1.00 1.02 H new TER 573 TRP A 38