USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 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+ -126:sc= -1.77 (180deg=-5!) USER MOD Single : A 4 SER OG : rot -63:sc= 0.184 USER MOD Single : A 8 ASN : amide:sc= 0.499 K(o=0.5,f=-4.2!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN :FLIP amide:sc= 0.965 F(o=-0.32,f=0.97) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -137:sc= 1.29 (180deg=-0.893) USER MOD Single : A 37 SER OG : rot 86:sc= 0.189 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.861 10.905 12.527 1.00 2.55 N ATOM 2 CA ALA A 1 6.848 10.578 11.457 1.00 2.37 C ATOM 3 C ALA A 1 6.485 9.234 10.816 1.00 1.96 C ATOM 4 O ALA A 1 6.208 9.179 9.636 1.00 1.96 O ATOM 5 CB ALA A 1 8.264 10.503 12.039 1.00 2.53 C ATOM 0 H1 ALA A 1 5.460 11.848 12.352 1.00 2.55 H new ATOM 0 H2 ALA A 1 5.098 10.198 12.523 1.00 2.55 H new ATOM 0 H3 ALA A 1 6.336 10.897 13.452 1.00 2.55 H new ATOM 0 HA ALA A 1 6.820 11.364 10.702 1.00 2.37 H new ATOM 0 HB1 ALA A 1 8.971 10.264 11.245 1.00 2.53 H new ATOM 0 HB2 ALA A 1 8.527 11.464 12.482 1.00 2.53 H new ATOM 0 HB3 ALA A 1 8.302 9.728 12.805 1.00 2.53 H new ATOM 13 N PRO A 2 6.493 8.187 11.605 1.00 1.78 N ATOM 14 CA PRO A 2 6.165 6.840 11.115 1.00 1.51 C ATOM 15 C PRO A 2 4.653 6.690 10.956 1.00 1.28 C ATOM 16 O PRO A 2 3.974 6.192 11.830 1.00 1.38 O ATOM 17 CB PRO A 2 6.699 5.914 12.211 1.00 1.74 C ATOM 18 CG PRO A 2 6.791 6.768 13.497 1.00 2.05 C ATOM 19 CD PRO A 2 6.824 8.238 13.047 1.00 2.07 C ATOM 0 HA PRO A 2 6.597 6.620 10.139 1.00 1.51 H new ATOM 0 HB2 PRO A 2 6.035 5.062 12.357 1.00 1.74 H new ATOM 0 HB3 PRO A 2 7.676 5.514 11.940 1.00 1.74 H new ATOM 0 HG2 PRO A 2 5.937 6.581 14.148 1.00 2.05 H new ATOM 0 HG3 PRO A 2 7.686 6.517 14.066 1.00 2.05 H new ATOM 0 HD2 PRO A 2 6.102 8.839 13.600 1.00 2.07 H new ATOM 0 HD3 PRO A 2 7.805 8.683 13.214 1.00 2.07 H new ATOM 27 N LEU A 3 4.121 7.121 9.850 1.00 1.16 N ATOM 28 CA LEU A 3 2.655 7.000 9.640 1.00 1.08 C ATOM 29 C LEU A 3 2.347 5.600 9.120 1.00 0.77 C ATOM 30 O LEU A 3 3.233 4.792 8.936 1.00 0.64 O ATOM 31 CB LEU A 3 2.192 8.039 8.616 1.00 1.26 C ATOM 32 CG LEU A 3 1.564 9.231 9.340 1.00 1.69 C ATOM 33 CD1 LEU A 3 0.273 8.789 10.031 1.00 1.87 C ATOM 34 CD2 LEU A 3 2.546 9.766 10.386 1.00 1.91 C ATOM 0 H LEU A 3 4.637 7.552 9.083 1.00 1.16 H new ATOM 0 HA LEU A 3 2.133 7.171 10.581 1.00 1.08 H new ATOM 0 HB2 LEU A 3 3.037 8.371 8.013 1.00 1.26 H new ATOM 0 HB3 LEU A 3 1.469 7.594 7.933 1.00 1.26 H new ATOM 0 HG LEU A 3 1.337 10.016 8.618 1.00 1.69 H new ATOM 0 HD11 LEU A 3 -0.173 9.639 10.546 1.00 1.87 H new ATOM 0 HD12 LEU A 3 -0.426 8.408 9.287 1.00 1.87 H new ATOM 0 HD13 LEU A 3 0.497 8.004 10.753 1.00 1.87 H new ATOM 0 HD21 LEU A 3 2.100 10.616 10.903 1.00 1.91 H new ATOM 0 HD22 LEU A 3 2.773 8.981 11.107 1.00 1.91 H new ATOM 0 HD23 LEU A 3 3.465 10.083 9.893 1.00 1.91 H new ATOM 46 N SER A 4 1.100 5.307 8.880 1.00 0.79 N ATOM 47 CA SER A 4 0.739 3.960 8.368 1.00 0.70 C ATOM 48 C SER A 4 1.488 3.703 7.061 1.00 0.42 C ATOM 49 O SER A 4 1.860 4.626 6.365 1.00 0.35 O ATOM 50 CB SER A 4 -0.764 3.917 8.116 1.00 0.93 C ATOM 51 OG SER A 4 -1.366 5.049 8.732 1.00 1.15 O ATOM 0 H SER A 4 0.315 5.944 9.017 1.00 0.79 H new ATOM 0 HA SER A 4 1.011 3.195 9.096 1.00 0.70 H new ATOM 0 HB2 SER A 4 -0.967 3.918 7.045 1.00 0.93 H new ATOM 0 HB3 SER A 4 -1.188 2.998 8.520 1.00 0.93 H new ATOM 0 HG SER A 4 -1.233 5.003 9.702 1.00 1.15 H new ATOM 57 N CYS A 5 1.716 2.458 6.733 1.00 0.50 N ATOM 58 CA CYS A 5 2.447 2.121 5.476 1.00 0.55 C ATOM 59 C CYS A 5 3.933 2.453 5.642 1.00 0.49 C ATOM 60 O CYS A 5 4.775 1.583 5.585 1.00 0.61 O ATOM 61 CB CYS A 5 1.866 2.910 4.299 1.00 0.61 C ATOM 62 SG CYS A 5 0.060 2.943 4.429 1.00 0.67 S ATOM 0 H CYS A 5 1.424 1.653 7.288 1.00 0.50 H new ATOM 0 HA CYS A 5 2.335 1.056 5.274 1.00 0.55 H new ATOM 0 HB2 CYS A 5 2.260 3.926 4.298 1.00 0.61 H new ATOM 0 HB3 CYS A 5 2.165 2.451 3.357 1.00 0.61 H new ATOM 67 N GLY A 6 4.262 3.699 5.853 1.00 0.48 N ATOM 68 CA GLY A 6 5.691 4.076 6.025 1.00 0.66 C ATOM 69 C GLY A 6 6.268 3.340 7.233 1.00 0.61 C ATOM 70 O GLY A 6 7.337 2.767 7.169 1.00 0.74 O ATOM 0 H GLY A 6 3.600 4.472 5.913 1.00 0.48 H new ATOM 0 HA2 GLY A 6 6.256 3.823 5.128 1.00 0.66 H new ATOM 0 HA3 GLY A 6 5.780 5.153 6.165 1.00 0.66 H new ATOM 74 N ARG A 7 5.571 3.350 8.336 1.00 0.55 N ATOM 75 CA ARG A 7 6.085 2.650 9.545 1.00 0.61 C ATOM 76 C ARG A 7 6.145 1.144 9.284 1.00 0.45 C ATOM 77 O ARG A 7 6.956 0.441 9.850 1.00 0.53 O ATOM 78 CB ARG A 7 5.161 2.927 10.732 1.00 0.77 C ATOM 79 CG ARG A 7 3.854 2.154 10.562 1.00 0.74 C ATOM 80 CD ARG A 7 2.788 2.756 11.477 1.00 0.97 C ATOM 81 NE ARG A 7 3.357 2.952 12.841 1.00 1.13 N ATOM 82 CZ ARG A 7 2.671 3.598 13.746 1.00 1.40 C ATOM 83 NH1 ARG A 7 2.559 4.900 13.672 1.00 1.71 N ATOM 84 NH2 ARG A 7 2.099 2.937 14.723 1.00 1.92 N ATOM 0 H ARG A 7 4.669 3.812 8.451 1.00 0.55 H new ATOM 0 HA ARG A 7 7.086 3.016 9.772 1.00 0.61 H new ATOM 0 HB2 ARG A 7 5.650 2.633 11.661 1.00 0.77 H new ATOM 0 HB3 ARG A 7 4.956 3.995 10.803 1.00 0.77 H new ATOM 0 HG2 ARG A 7 3.525 2.197 9.524 1.00 0.74 H new ATOM 0 HG3 ARG A 7 4.006 1.102 10.805 1.00 0.74 H new ATOM 0 HD2 ARG A 7 2.444 3.709 11.075 1.00 0.97 H new ATOM 0 HD3 ARG A 7 1.920 2.098 11.524 1.00 0.97 H new ATOM 0 HE ARG A 7 4.280 2.582 13.067 1.00 1.13 H new ATOM 0 HH11 ARG A 7 3.007 5.408 12.909 1.00 1.71 H new ATOM 0 HH12 ARG A 7 2.024 5.407 14.377 1.00 1.71 H new ATOM 0 HH21 ARG A 7 2.190 1.922 14.774 1.00 1.92 H new ATOM 0 HH22 ARG A 7 1.563 3.437 15.432 1.00 1.92 H new ATOM 98 N ASN A 8 5.291 0.638 8.437 1.00 0.36 N ATOM 99 CA ASN A 8 5.306 -0.824 8.152 1.00 0.42 C ATOM 100 C ASN A 8 6.335 -1.132 7.062 1.00 0.43 C ATOM 101 O ASN A 8 6.681 -2.275 6.835 1.00 0.56 O ATOM 102 CB ASN A 8 3.922 -1.268 7.677 1.00 0.53 C ATOM 103 CG ASN A 8 2.861 -0.786 8.667 1.00 0.66 C ATOM 104 OD1 ASN A 8 2.184 0.194 8.419 1.00 0.70 O ATOM 105 ND2 ASN A 8 2.686 -1.434 9.786 1.00 0.94 N ATOM 0 H ASN A 8 4.585 1.173 7.931 1.00 0.36 H new ATOM 0 HA ASN A 8 5.572 -1.361 9.063 1.00 0.42 H new ATOM 0 HB2 ASN A 8 3.719 -0.863 6.686 1.00 0.53 H new ATOM 0 HB3 ASN A 8 3.887 -2.354 7.591 1.00 0.53 H new ATOM 0 HD21 ASN A 8 1.982 -1.119 10.453 1.00 0.94 H new ATOM 0 HD22 ASN A 8 3.254 -2.256 9.994 1.00 0.94 H new ATOM 112 N GLY A 9 6.821 -0.132 6.379 1.00 0.49 N ATOM 113 CA GLY A 9 7.818 -0.381 5.305 1.00 0.65 C ATOM 114 C GLY A 9 7.098 -0.612 3.974 1.00 0.59 C ATOM 115 O GLY A 9 7.696 -1.026 3.004 1.00 0.65 O ATOM 0 H GLY A 9 6.569 0.846 6.520 1.00 0.49 H new ATOM 0 HA2 GLY A 9 8.495 0.469 5.220 1.00 0.65 H new ATOM 0 HA3 GLY A 9 8.427 -1.250 5.555 1.00 0.65 H new ATOM 119 N GLY A 10 5.823 -0.346 3.909 1.00 0.69 N ATOM 120 CA GLY A 10 5.093 -0.554 2.632 1.00 0.70 C ATOM 121 C GLY A 10 5.021 0.771 1.877 1.00 0.68 C ATOM 122 O GLY A 10 5.092 1.833 2.463 1.00 0.96 O ATOM 0 H GLY A 10 5.259 0.005 4.683 1.00 0.69 H new ATOM 0 HA2 GLY A 10 5.601 -1.305 2.027 1.00 0.70 H new ATOM 0 HA3 GLY A 10 4.089 -0.929 2.830 1.00 0.70 H new ATOM 126 N VAL A 11 4.874 0.719 0.584 1.00 0.49 N ATOM 127 CA VAL A 11 4.792 1.980 -0.203 1.00 0.53 C ATOM 128 C VAL A 11 3.407 2.084 -0.842 1.00 0.47 C ATOM 129 O VAL A 11 2.713 1.100 -1.002 1.00 0.41 O ATOM 130 CB VAL A 11 5.871 1.988 -1.291 1.00 0.60 C ATOM 131 CG1 VAL A 11 7.170 2.556 -0.716 1.00 1.01 C ATOM 132 CG2 VAL A 11 6.117 0.560 -1.789 1.00 0.95 C ATOM 0 H VAL A 11 4.807 -0.140 0.038 1.00 0.49 H new ATOM 0 HA VAL A 11 4.954 2.832 0.457 1.00 0.53 H new ATOM 0 HB VAL A 11 5.537 2.607 -2.123 1.00 0.60 H new ATOM 0 HG11 VAL A 11 7.938 2.562 -1.489 1.00 1.01 H new ATOM 0 HG12 VAL A 11 6.999 3.574 -0.367 1.00 1.01 H new ATOM 0 HG13 VAL A 11 7.500 1.937 0.118 1.00 1.01 H new ATOM 0 HG21 VAL A 11 6.885 0.572 -2.562 1.00 0.95 H new ATOM 0 HG22 VAL A 11 6.448 -0.063 -0.958 1.00 0.95 H new ATOM 0 HG23 VAL A 11 5.193 0.154 -2.201 1.00 0.95 H new ATOM 142 N CYS A 12 3.000 3.269 -1.204 1.00 0.54 N ATOM 143 CA CYS A 12 1.659 3.439 -1.829 1.00 0.50 C ATOM 144 C CYS A 12 1.724 3.002 -3.292 1.00 0.47 C ATOM 145 O CYS A 12 2.064 3.777 -4.165 1.00 0.59 O ATOM 146 CB CYS A 12 1.244 4.910 -1.754 1.00 0.61 C ATOM 147 SG CYS A 12 0.865 5.345 -0.037 1.00 0.70 S ATOM 0 H CYS A 12 3.539 4.128 -1.094 1.00 0.54 H new ATOM 0 HA CYS A 12 0.929 2.829 -1.298 1.00 0.50 H new ATOM 0 HB2 CYS A 12 2.045 5.545 -2.133 1.00 0.61 H new ATOM 0 HB3 CYS A 12 0.373 5.086 -2.385 1.00 0.61 H new ATOM 152 N ILE A 13 1.399 1.772 -3.568 1.00 0.40 N ATOM 153 CA ILE A 13 1.439 1.290 -4.974 1.00 0.44 C ATOM 154 C ILE A 13 0.017 1.287 -5.540 1.00 0.40 C ATOM 155 O ILE A 13 -0.867 0.661 -4.988 1.00 0.35 O ATOM 156 CB ILE A 13 2.006 -0.131 -5.016 1.00 0.47 C ATOM 157 CG1 ILE A 13 3.059 -0.294 -3.914 1.00 0.49 C ATOM 158 CG2 ILE A 13 2.649 -0.381 -6.382 1.00 0.61 C ATOM 159 CD1 ILE A 13 3.854 -1.578 -4.150 1.00 0.51 C ATOM 0 H ILE A 13 1.107 1.079 -2.879 1.00 0.40 H new ATOM 0 HA ILE A 13 2.074 1.947 -5.568 1.00 0.44 H new ATOM 0 HB ILE A 13 1.202 -0.850 -4.856 1.00 0.47 H new ATOM 0 HG12 ILE A 13 3.730 0.565 -3.908 1.00 0.49 H new ATOM 0 HG13 ILE A 13 2.576 -0.328 -2.938 1.00 0.49 H new ATOM 0 HG21 ILE A 13 3.054 -1.393 -6.414 1.00 0.61 H new ATOM 0 HG22 ILE A 13 1.899 -0.265 -7.164 1.00 0.61 H new ATOM 0 HG23 ILE A 13 3.454 0.337 -6.542 1.00 0.61 H new ATOM 0 HD11 ILE A 13 4.602 -1.692 -3.366 1.00 0.51 H new ATOM 0 HD12 ILE A 13 3.178 -2.433 -4.134 1.00 0.51 H new ATOM 0 HD13 ILE A 13 4.350 -1.526 -5.119 1.00 0.51 H new ATOM 171 N PRO A 14 -0.159 1.990 -6.627 1.00 0.47 N ATOM 172 CA PRO A 14 -1.463 2.093 -7.299 1.00 0.47 C ATOM 173 C PRO A 14 -1.729 0.833 -8.122 1.00 0.48 C ATOM 174 O PRO A 14 -0.880 -0.027 -8.240 1.00 0.52 O ATOM 175 CB PRO A 14 -1.305 3.317 -8.205 1.00 0.59 C ATOM 176 CG PRO A 14 0.216 3.505 -8.425 1.00 0.68 C ATOM 177 CD PRO A 14 0.923 2.750 -7.283 1.00 0.61 C ATOM 0 HA PRO A 14 -2.300 2.191 -6.608 1.00 0.47 H new ATOM 0 HB2 PRO A 14 -1.819 3.166 -9.154 1.00 0.59 H new ATOM 0 HB3 PRO A 14 -1.743 4.202 -7.742 1.00 0.59 H new ATOM 0 HG2 PRO A 14 0.519 3.111 -9.395 1.00 0.68 H new ATOM 0 HG3 PRO A 14 0.481 4.562 -8.413 1.00 0.68 H new ATOM 0 HD2 PRO A 14 1.700 2.088 -7.665 1.00 0.61 H new ATOM 0 HD3 PRO A 14 1.404 3.439 -6.588 1.00 0.61 H new ATOM 185 N ILE A 15 -2.900 0.719 -8.688 1.00 0.54 N ATOM 186 CA ILE A 15 -3.227 -0.484 -9.503 1.00 0.61 C ATOM 187 C ILE A 15 -2.958 -1.743 -8.663 1.00 0.57 C ATOM 188 O ILE A 15 -3.452 -1.863 -7.561 1.00 0.66 O ATOM 189 CB ILE A 15 -2.375 -0.473 -10.779 1.00 0.73 C ATOM 190 CG1 ILE A 15 -2.201 0.977 -11.254 1.00 0.89 C ATOM 191 CG2 ILE A 15 -3.074 -1.299 -11.865 1.00 0.81 C ATOM 192 CD1 ILE A 15 -2.346 1.056 -12.775 1.00 1.43 C ATOM 0 H ILE A 15 -3.647 1.411 -8.620 1.00 0.54 H new ATOM 0 HA ILE A 15 -4.278 -0.479 -9.793 1.00 0.61 H new ATOM 0 HB ILE A 15 -1.396 -0.907 -10.576 1.00 0.73 H new ATOM 0 HG12 ILE A 15 -2.945 1.615 -10.777 1.00 0.89 H new ATOM 0 HG13 ILE A 15 -1.222 1.350 -10.955 1.00 0.89 H new ATOM 0 HG21 ILE A 15 -2.470 -1.292 -12.772 1.00 0.81 H new ATOM 0 HG22 ILE A 15 -3.197 -2.325 -11.519 1.00 0.81 H new ATOM 0 HG23 ILE A 15 -4.052 -0.868 -12.077 1.00 0.81 H new ATOM 0 HD11 ILE A 15 -2.221 2.089 -13.099 1.00 1.43 H new ATOM 0 HD12 ILE A 15 -1.586 0.433 -13.246 1.00 1.43 H new ATOM 0 HD13 ILE A 15 -3.335 0.702 -13.065 1.00 1.43 H new ATOM 204 N ARG A 16 -2.186 -2.680 -9.148 1.00 0.66 N ATOM 205 CA ARG A 16 -1.919 -3.896 -8.334 1.00 0.66 C ATOM 206 C ARG A 16 -0.505 -3.814 -7.764 1.00 0.64 C ATOM 207 O ARG A 16 0.303 -3.018 -8.197 1.00 0.85 O ATOM 208 CB ARG A 16 -2.051 -5.150 -9.203 1.00 0.80 C ATOM 209 CG ARG A 16 -1.085 -5.063 -10.385 1.00 0.89 C ATOM 210 CD ARG A 16 -0.137 -6.262 -10.352 1.00 1.09 C ATOM 211 NE ARG A 16 -0.921 -7.512 -10.154 1.00 1.18 N ATOM 212 CZ ARG A 16 -0.402 -8.508 -9.484 1.00 1.26 C ATOM 213 NH1 ARG A 16 -0.540 -8.562 -8.181 1.00 1.42 N ATOM 214 NH2 ARG A 16 0.259 -9.446 -10.119 1.00 1.71 N ATOM 0 H ARG A 16 -1.735 -2.655 -10.062 1.00 0.66 H new ATOM 0 HA ARG A 16 -2.643 -3.953 -7.521 1.00 0.66 H new ATOM 0 HB2 ARG A 16 -1.836 -6.039 -8.610 1.00 0.80 H new ATOM 0 HB3 ARG A 16 -3.075 -5.248 -9.564 1.00 0.80 H new ATOM 0 HG2 ARG A 16 -1.640 -5.049 -11.323 1.00 0.89 H new ATOM 0 HG3 ARG A 16 -0.517 -4.134 -10.337 1.00 0.89 H new ATOM 0 HD2 ARG A 16 0.427 -6.318 -11.283 1.00 1.09 H new ATOM 0 HD3 ARG A 16 0.588 -6.144 -9.546 1.00 1.09 H new ATOM 0 HE ARG A 16 -1.862 -7.591 -10.540 1.00 1.18 H new ATOM 0 HH11 ARG A 16 -1.052 -7.828 -7.691 1.00 1.42 H new ATOM 0 HH12 ARG A 16 -0.136 -9.338 -7.657 1.00 1.42 H new ATOM 0 HH21 ARG A 16 0.367 -9.397 -11.132 1.00 1.71 H new ATOM 0 HH22 ARG A 16 0.665 -10.224 -9.600 1.00 1.71 H new ATOM 228 N CYS A 17 -0.200 -4.627 -6.795 1.00 0.59 N ATOM 229 CA CYS A 17 1.162 -4.593 -6.198 1.00 0.58 C ATOM 230 C CYS A 17 1.875 -5.910 -6.506 1.00 0.64 C ATOM 231 O CYS A 17 1.237 -6.921 -6.725 1.00 0.71 O ATOM 232 CB CYS A 17 1.041 -4.396 -4.684 1.00 0.57 C ATOM 233 SG CYS A 17 -0.249 -3.169 -4.354 1.00 0.66 S ATOM 0 H CYS A 17 -0.835 -5.315 -6.390 1.00 0.59 H new ATOM 0 HA CYS A 17 1.738 -3.769 -6.619 1.00 0.58 H new ATOM 0 HB2 CYS A 17 0.795 -5.341 -4.199 1.00 0.57 H new ATOM 0 HB3 CYS A 17 1.993 -4.063 -4.270 1.00 0.57 H new ATOM 238 N PRO A 18 3.178 -5.854 -6.528 1.00 0.66 N ATOM 239 CA PRO A 18 4.021 -7.027 -6.821 1.00 0.74 C ATOM 240 C PRO A 18 4.098 -7.953 -5.606 1.00 0.64 C ATOM 241 O PRO A 18 3.687 -7.599 -4.520 1.00 0.61 O ATOM 242 CB PRO A 18 5.391 -6.417 -7.131 1.00 0.85 C ATOM 243 CG PRO A 18 5.407 -5.021 -6.465 1.00 0.82 C ATOM 244 CD PRO A 18 3.936 -4.615 -6.259 1.00 0.69 C ATOM 0 HA PRO A 18 3.635 -7.636 -7.639 1.00 0.74 H new ATOM 0 HB2 PRO A 18 6.193 -7.043 -6.740 1.00 0.85 H new ATOM 0 HB3 PRO A 18 5.546 -6.336 -8.207 1.00 0.85 H new ATOM 0 HG2 PRO A 18 5.937 -5.052 -5.513 1.00 0.82 H new ATOM 0 HG3 PRO A 18 5.924 -4.297 -7.095 1.00 0.82 H new ATOM 0 HD2 PRO A 18 3.761 -4.253 -5.246 1.00 0.69 H new ATOM 0 HD3 PRO A 18 3.645 -3.814 -6.939 1.00 0.69 H new ATOM 252 N VAL A 19 4.620 -9.136 -5.788 1.00 0.67 N ATOM 253 CA VAL A 19 4.727 -10.093 -4.652 1.00 0.61 C ATOM 254 C VAL A 19 5.713 -9.546 -3.617 1.00 0.56 C ATOM 255 O VAL A 19 6.599 -8.787 -3.950 1.00 0.62 O ATOM 256 CB VAL A 19 5.227 -11.444 -5.169 1.00 0.72 C ATOM 257 CG1 VAL A 19 4.205 -12.030 -6.146 1.00 0.88 C ATOM 258 CG2 VAL A 19 6.567 -11.255 -5.888 1.00 0.82 C ATOM 0 H VAL A 19 4.978 -9.481 -6.679 1.00 0.67 H new ATOM 0 HA VAL A 19 3.748 -10.221 -4.190 1.00 0.61 H new ATOM 0 HB VAL A 19 5.358 -12.125 -4.328 1.00 0.72 H new ATOM 0 HG11 VAL A 19 4.563 -12.992 -6.513 1.00 0.88 H new ATOM 0 HG12 VAL A 19 3.252 -12.168 -5.636 1.00 0.88 H new ATOM 0 HG13 VAL A 19 4.072 -11.348 -6.986 1.00 0.88 H new ATOM 0 HG21 VAL A 19 6.922 -12.218 -6.256 1.00 0.82 H new ATOM 0 HG22 VAL A 19 6.436 -10.572 -6.727 1.00 0.82 H new ATOM 0 HG23 VAL A 19 7.297 -10.840 -5.193 1.00 0.82 H new ATOM 268 N PRO A 20 5.529 -9.956 -2.387 1.00 0.52 N ATOM 269 CA PRO A 20 4.450 -10.879 -1.992 1.00 0.55 C ATOM 270 C PRO A 20 3.114 -10.139 -1.826 1.00 0.54 C ATOM 271 O PRO A 20 2.158 -10.696 -1.329 1.00 0.65 O ATOM 272 CB PRO A 20 4.925 -11.427 -0.644 1.00 0.60 C ATOM 273 CG PRO A 20 5.933 -10.394 -0.082 1.00 0.60 C ATOM 274 CD PRO A 20 6.399 -9.537 -1.274 1.00 0.56 C ATOM 0 HA PRO A 20 4.271 -11.654 -2.737 1.00 0.55 H new ATOM 0 HB2 PRO A 20 4.085 -11.561 0.038 1.00 0.60 H new ATOM 0 HB3 PRO A 20 5.396 -12.402 -0.766 1.00 0.60 H new ATOM 0 HG2 PRO A 20 5.465 -9.773 0.682 1.00 0.60 H new ATOM 0 HG3 PRO A 20 6.779 -10.895 0.389 1.00 0.60 H new ATOM 0 HD2 PRO A 20 6.292 -8.473 -1.064 1.00 0.56 H new ATOM 0 HD3 PRO A 20 7.450 -9.713 -1.503 1.00 0.56 H new ATOM 282 N MET A 21 3.040 -8.897 -2.233 1.00 0.49 N ATOM 283 CA MET A 21 1.767 -8.136 -2.095 1.00 0.53 C ATOM 284 C MET A 21 1.372 -8.074 -0.621 1.00 0.47 C ATOM 285 O MET A 21 0.313 -8.522 -0.230 1.00 0.59 O ATOM 286 CB MET A 21 0.659 -8.824 -2.897 1.00 0.72 C ATOM 287 CG MET A 21 -0.519 -7.863 -3.072 1.00 0.77 C ATOM 288 SD MET A 21 -1.148 -7.986 -4.765 1.00 0.91 S ATOM 289 CE MET A 21 -2.161 -9.466 -4.515 1.00 1.64 C ATOM 0 H MET A 21 3.810 -8.378 -2.656 1.00 0.49 H new ATOM 0 HA MET A 21 1.907 -7.125 -2.478 1.00 0.53 H new ATOM 0 HB2 MET A 21 1.039 -9.132 -3.871 1.00 0.72 H new ATOM 0 HB3 MET A 21 0.331 -9.728 -2.383 1.00 0.72 H new ATOM 0 HG2 MET A 21 -1.309 -8.105 -2.360 1.00 0.77 H new ATOM 0 HG3 MET A 21 -0.203 -6.841 -2.863 1.00 0.77 H new ATOM 0 HE1 MET A 21 -2.654 -9.732 -5.450 1.00 1.64 H new ATOM 0 HE2 MET A 21 -1.526 -10.291 -4.193 1.00 1.64 H new ATOM 0 HE3 MET A 21 -2.913 -9.267 -3.752 1.00 1.64 H new ATOM 299 N ARG A 22 2.213 -7.516 0.201 1.00 0.37 N ATOM 300 CA ARG A 22 1.880 -7.421 1.645 1.00 0.41 C ATOM 301 C ARG A 22 1.144 -6.105 1.884 1.00 0.41 C ATOM 302 O ARG A 22 1.746 -5.088 2.157 1.00 0.43 O ATOM 303 CB ARG A 22 3.172 -7.456 2.466 1.00 0.44 C ATOM 304 CG ARG A 22 2.853 -7.833 3.917 1.00 0.64 C ATOM 305 CD ARG A 22 3.265 -9.284 4.187 1.00 1.24 C ATOM 306 NE ARG A 22 4.575 -9.572 3.535 1.00 0.92 N ATOM 307 CZ ARG A 22 4.876 -10.796 3.188 1.00 0.91 C ATOM 308 NH1 ARG A 22 3.997 -11.532 2.552 1.00 1.06 N ATOM 309 NH2 ARG A 22 6.059 -11.284 3.474 1.00 0.92 N ATOM 0 H ARG A 22 3.116 -7.122 -0.065 1.00 0.37 H new ATOM 0 HA ARG A 22 1.248 -8.257 1.946 1.00 0.41 H new ATOM 0 HB2 ARG A 22 3.867 -8.178 2.037 1.00 0.44 H new ATOM 0 HB3 ARG A 22 3.662 -6.483 2.432 1.00 0.44 H new ATOM 0 HG2 ARG A 22 3.379 -7.165 4.599 1.00 0.64 H new ATOM 0 HG3 ARG A 22 1.787 -7.708 4.107 1.00 0.64 H new ATOM 0 HD2 ARG A 22 3.338 -9.456 5.261 1.00 1.24 H new ATOM 0 HD3 ARG A 22 2.503 -9.964 3.807 1.00 1.24 H new ATOM 0 HE ARG A 22 5.236 -8.815 3.360 1.00 0.92 H new ATOM 0 HH11 ARG A 22 3.078 -11.150 2.328 1.00 1.06 H new ATOM 0 HH12 ARG A 22 4.232 -12.487 2.281 1.00 1.06 H new ATOM 0 HH21 ARG A 22 6.742 -10.709 3.966 1.00 0.92 H new ATOM 0 HH22 ARG A 22 6.296 -12.239 3.204 1.00 0.92 H new ATOM 323 N GLN A 23 -0.154 -6.111 1.762 1.00 0.52 N ATOM 324 CA GLN A 23 -0.925 -4.853 1.964 1.00 0.56 C ATOM 325 C GLN A 23 -0.985 -4.516 3.452 1.00 0.68 C ATOM 326 O GLN A 23 -1.443 -5.300 4.258 1.00 0.93 O ATOM 327 CB GLN A 23 -2.349 -5.032 1.434 1.00 0.70 C ATOM 328 CG GLN A 23 -2.565 -4.116 0.229 1.00 0.72 C ATOM 329 CD GLN A 23 -2.822 -4.967 -1.013 1.00 1.18 C ATOM 330 OE1 GLN A 23 -3.972 -5.569 -1.148 1.00 1.50 O flip ATOM 331 NE2 GLN A 23 -1.965 -5.089 -1.866 1.00 1.69 N flip ATOM 0 H GLN A 23 -0.714 -6.932 1.531 1.00 0.52 H new ATOM 0 HA GLN A 23 -0.431 -4.044 1.426 1.00 0.56 H new ATOM 0 HB2 GLN A 23 -2.514 -6.071 1.148 1.00 0.70 H new ATOM 0 HB3 GLN A 23 -3.071 -4.798 2.216 1.00 0.70 H new ATOM 0 HG2 GLN A 23 -3.410 -3.452 0.410 1.00 0.72 H new ATOM 0 HG3 GLN A 23 -1.690 -3.484 0.076 1.00 0.72 H new ATOM 0 HE21 GLN A 23 -1.067 -4.617 -1.758 1.00 1.69 H new ATOM 0 HE22 GLN A 23 -2.144 -5.663 -2.690 1.00 1.69 H new ATOM 340 N ILE A 24 -0.538 -3.348 3.817 1.00 0.62 N ATOM 341 CA ILE A 24 -0.579 -2.944 5.248 1.00 0.80 C ATOM 342 C ILE A 24 -1.261 -1.579 5.362 1.00 0.84 C ATOM 343 O ILE A 24 -0.910 -0.768 6.195 1.00 1.10 O ATOM 344 CB ILE A 24 0.845 -2.844 5.801 1.00 0.88 C ATOM 345 CG1 ILE A 24 1.665 -1.881 4.935 1.00 0.84 C ATOM 346 CG2 ILE A 24 1.500 -4.228 5.791 1.00 0.87 C ATOM 347 CD1 ILE A 24 2.596 -2.674 4.018 1.00 0.79 C ATOM 0 H ILE A 24 -0.144 -2.653 3.183 1.00 0.62 H new ATOM 0 HA ILE A 24 -1.134 -3.688 5.819 1.00 0.80 H new ATOM 0 HB ILE A 24 0.809 -2.470 6.824 1.00 0.88 H new ATOM 0 HG12 ILE A 24 0.999 -1.256 4.340 1.00 0.84 H new ATOM 0 HG13 ILE A 24 2.247 -1.213 5.570 1.00 0.84 H new ATOM 0 HG21 ILE A 24 2.514 -4.154 6.185 1.00 0.87 H new ATOM 0 HG22 ILE A 24 0.919 -4.910 6.411 1.00 0.87 H new ATOM 0 HG23 ILE A 24 1.535 -4.607 4.769 1.00 0.87 H new ATOM 0 HD11 ILE A 24 3.176 -1.985 3.405 1.00 0.79 H new ATOM 0 HD12 ILE A 24 3.272 -3.280 4.622 1.00 0.79 H new ATOM 0 HD13 ILE A 24 2.005 -3.324 3.373 1.00 0.79 H new ATOM 359 N GLY A 25 -2.230 -1.312 4.529 1.00 0.67 N ATOM 360 CA GLY A 25 -2.920 0.003 4.597 1.00 0.71 C ATOM 361 C GLY A 25 -3.344 0.426 3.194 1.00 0.62 C ATOM 362 O GLY A 25 -3.101 -0.271 2.226 1.00 0.57 O ATOM 0 H GLY A 25 -2.571 -1.947 3.807 1.00 0.67 H new ATOM 0 HA2 GLY A 25 -3.792 -0.065 5.247 1.00 0.71 H new ATOM 0 HA3 GLY A 25 -2.257 0.752 5.030 1.00 0.71 H new ATOM 366 N THR A 26 -3.975 1.559 3.071 1.00 0.65 N ATOM 367 CA THR A 26 -4.416 2.022 1.730 1.00 0.60 C ATOM 368 C THR A 26 -3.894 3.438 1.485 1.00 0.60 C ATOM 369 O THR A 26 -3.460 4.116 2.397 1.00 0.74 O ATOM 370 CB THR A 26 -5.945 2.009 1.681 1.00 0.69 C ATOM 371 OG1 THR A 26 -6.457 2.673 2.829 1.00 0.83 O ATOM 372 CG2 THR A 26 -6.439 0.562 1.666 1.00 0.76 C ATOM 0 H THR A 26 -4.204 2.185 3.843 1.00 0.65 H new ATOM 0 HA THR A 26 -4.023 1.362 0.957 1.00 0.60 H new ATOM 0 HB THR A 26 -6.288 2.520 0.781 1.00 0.69 H new ATOM 0 HG1 THR A 26 -7.437 2.668 2.800 1.00 0.83 H new ATOM 0 HG21 THR A 26 -7.528 0.550 1.631 1.00 0.76 H new ATOM 0 HG22 THR A 26 -6.042 0.051 0.789 1.00 0.76 H new ATOM 0 HG23 THR A 26 -6.099 0.052 2.567 1.00 0.76 H new ATOM 380 N CYS A 27 -3.926 3.890 0.264 1.00 0.53 N ATOM 381 CA CYS A 27 -3.426 5.258 -0.036 1.00 0.58 C ATOM 382 C CYS A 27 -4.420 5.980 -0.948 1.00 0.58 C ATOM 383 O CYS A 27 -4.850 5.451 -1.958 1.00 0.48 O ATOM 384 CB CYS A 27 -2.073 5.162 -0.743 1.00 0.59 C ATOM 385 SG CYS A 27 -0.865 4.377 0.353 1.00 0.63 S ATOM 0 H CYS A 27 -4.277 3.370 -0.540 1.00 0.53 H new ATOM 0 HA CYS A 27 -3.316 5.813 0.895 1.00 0.58 H new ATOM 0 HB2 CYS A 27 -2.173 4.585 -1.663 1.00 0.59 H new ATOM 0 HB3 CYS A 27 -1.729 6.157 -1.026 1.00 0.59 H new ATOM 390 N PHE A 28 -4.778 7.188 -0.599 1.00 0.71 N ATOM 391 CA PHE A 28 -5.737 7.971 -1.433 1.00 0.74 C ATOM 392 C PHE A 28 -7.038 7.192 -1.614 1.00 0.68 C ATOM 393 O PHE A 28 -7.670 7.264 -2.647 1.00 0.67 O ATOM 394 CB PHE A 28 -5.119 8.246 -2.804 1.00 0.71 C ATOM 395 CG PHE A 28 -3.724 8.794 -2.624 1.00 0.77 C ATOM 396 CD1 PHE A 28 -3.539 10.066 -2.070 1.00 0.96 C ATOM 397 CD2 PHE A 28 -2.617 8.030 -3.010 1.00 0.76 C ATOM 398 CE1 PHE A 28 -2.247 10.574 -1.901 1.00 1.08 C ATOM 399 CE2 PHE A 28 -1.324 8.537 -2.841 1.00 0.87 C ATOM 400 CZ PHE A 28 -1.139 9.809 -2.287 1.00 1.00 C ATOM 0 H PHE A 28 -4.444 7.670 0.236 1.00 0.71 H new ATOM 0 HA PHE A 28 -5.952 8.914 -0.929 1.00 0.74 H new ATOM 0 HB2 PHE A 28 -5.088 7.329 -3.392 1.00 0.71 H new ATOM 0 HB3 PHE A 28 -5.733 8.958 -3.356 1.00 0.71 H new ATOM 0 HD1 PHE A 28 -4.394 10.655 -1.773 1.00 0.96 H new ATOM 0 HD2 PHE A 28 -2.761 7.049 -3.438 1.00 0.76 H new ATOM 0 HE1 PHE A 28 -2.104 11.555 -1.473 1.00 1.08 H new ATOM 0 HE2 PHE A 28 -0.469 7.947 -3.138 1.00 0.87 H new ATOM 0 HZ PHE A 28 -0.141 10.201 -2.157 1.00 1.00 H new ATOM 410 N GLY A 29 -7.450 6.453 -0.625 1.00 0.72 N ATOM 411 CA GLY A 29 -8.715 5.683 -0.762 1.00 0.72 C ATOM 412 C GLY A 29 -8.398 4.260 -1.212 1.00 0.62 C ATOM 413 O GLY A 29 -7.519 3.612 -0.680 1.00 0.64 O ATOM 0 H GLY A 29 -6.969 6.349 0.268 1.00 0.72 H new ATOM 0 HA2 GLY A 29 -9.247 5.665 0.189 1.00 0.72 H new ATOM 0 HA3 GLY A 29 -9.371 6.167 -1.485 1.00 0.72 H new ATOM 417 N ARG A 30 -9.116 3.762 -2.182 1.00 0.59 N ATOM 418 CA ARG A 30 -8.870 2.373 -2.656 1.00 0.56 C ATOM 419 C ARG A 30 -8.058 2.294 -3.977 1.00 0.46 C ATOM 420 O ARG A 30 -7.778 1.196 -4.415 1.00 0.49 O ATOM 421 CB ARG A 30 -10.215 1.687 -2.875 1.00 0.69 C ATOM 422 CG ARG A 30 -10.884 1.434 -1.523 1.00 1.10 C ATOM 423 CD ARG A 30 -12.120 0.553 -1.719 1.00 1.28 C ATOM 424 NE ARG A 30 -12.265 0.199 -3.160 1.00 1.34 N ATOM 425 CZ ARG A 30 -12.183 -1.050 -3.530 1.00 1.74 C ATOM 426 NH1 ARG A 30 -13.201 -1.850 -3.343 1.00 2.21 N ATOM 427 NH2 ARG A 30 -11.083 -1.502 -4.078 1.00 1.93 N ATOM 0 H ARG A 30 -9.863 4.259 -2.666 1.00 0.59 H new ATOM 0 HA ARG A 30 -8.274 1.881 -1.887 1.00 0.56 H new ATOM 0 HB2 ARG A 30 -10.856 2.310 -3.499 1.00 0.69 H new ATOM 0 HB3 ARG A 30 -10.073 0.745 -3.405 1.00 0.69 H new ATOM 0 HG2 ARG A 30 -10.183 0.949 -0.844 1.00 1.10 H new ATOM 0 HG3 ARG A 30 -11.169 2.381 -1.064 1.00 1.10 H new ATOM 0 HD2 ARG A 30 -12.031 -0.353 -1.120 1.00 1.28 H new ATOM 0 HD3 ARG A 30 -13.010 1.078 -1.373 1.00 1.28 H new ATOM 0 HE ARG A 30 -12.427 0.929 -3.853 1.00 1.34 H new ATOM 0 HH11 ARG A 30 -14.054 -1.497 -2.910 1.00 2.21 H new ATOM 0 HH12 ARG A 30 -13.142 -2.827 -3.631 1.00 2.21 H new ATOM 0 HH21 ARG A 30 -10.288 -0.878 -4.216 1.00 1.93 H new ATOM 0 HH22 ARG A 30 -11.021 -2.478 -4.366 1.00 1.93 H new ATOM 441 N PRO A 31 -7.688 3.403 -4.600 1.00 0.42 N ATOM 442 CA PRO A 31 -6.917 3.338 -5.855 1.00 0.39 C ATOM 443 C PRO A 31 -5.471 2.946 -5.555 1.00 0.33 C ATOM 444 O PRO A 31 -4.899 2.094 -6.208 1.00 0.40 O ATOM 445 CB PRO A 31 -7.009 4.755 -6.426 1.00 0.44 C ATOM 446 CG PRO A 31 -7.340 5.679 -5.236 1.00 0.49 C ATOM 447 CD PRO A 31 -7.969 4.785 -4.151 1.00 0.50 C ATOM 0 HA PRO A 31 -7.295 2.595 -6.557 1.00 0.39 H new ATOM 0 HB2 PRO A 31 -6.070 5.047 -6.896 1.00 0.44 H new ATOM 0 HB3 PRO A 31 -7.781 4.816 -7.193 1.00 0.44 H new ATOM 0 HG2 PRO A 31 -6.440 6.168 -4.862 1.00 0.49 H new ATOM 0 HG3 PRO A 31 -8.030 6.468 -5.537 1.00 0.49 H new ATOM 0 HD2 PRO A 31 -7.531 4.981 -3.172 1.00 0.50 H new ATOM 0 HD3 PRO A 31 -9.041 4.963 -4.062 1.00 0.50 H new ATOM 455 N VAL A 32 -4.877 3.545 -4.563 1.00 0.32 N ATOM 456 CA VAL A 32 -3.482 3.192 -4.217 1.00 0.31 C ATOM 457 C VAL A 32 -3.501 2.420 -2.900 1.00 0.31 C ATOM 458 O VAL A 32 -4.367 2.622 -2.073 1.00 0.39 O ATOM 459 CB VAL A 32 -2.658 4.471 -4.076 1.00 0.41 C ATOM 460 CG1 VAL A 32 -1.170 4.126 -4.090 1.00 0.48 C ATOM 461 CG2 VAL A 32 -2.973 5.404 -5.249 1.00 0.51 C ATOM 0 H VAL A 32 -5.302 4.265 -3.978 1.00 0.32 H new ATOM 0 HA VAL A 32 -3.033 2.576 -4.996 1.00 0.31 H new ATOM 0 HB VAL A 32 -2.906 4.963 -3.136 1.00 0.41 H new ATOM 0 HG11 VAL A 32 -0.584 5.039 -3.989 1.00 0.48 H new ATOM 0 HG12 VAL A 32 -0.944 3.456 -3.260 1.00 0.48 H new ATOM 0 HG13 VAL A 32 -0.919 3.636 -5.031 1.00 0.48 H new ATOM 0 HG21 VAL A 32 -2.388 6.319 -5.154 1.00 0.51 H new ATOM 0 HG22 VAL A 32 -2.721 4.908 -6.186 1.00 0.51 H new ATOM 0 HG23 VAL A 32 -4.035 5.650 -5.243 1.00 0.51 H new ATOM 471 N LYS A 33 -2.577 1.525 -2.697 1.00 0.29 N ATOM 472 CA LYS A 33 -2.579 0.740 -1.432 1.00 0.31 C ATOM 473 C LYS A 33 -1.163 0.665 -0.873 1.00 0.31 C ATOM 474 O LYS A 33 -0.197 0.860 -1.579 1.00 0.32 O ATOM 475 CB LYS A 33 -3.083 -0.677 -1.712 1.00 0.33 C ATOM 476 CG LYS A 33 -4.517 -0.621 -2.244 1.00 0.37 C ATOM 477 CD LYS A 33 -4.684 -1.636 -3.376 1.00 0.44 C ATOM 478 CE LYS A 33 -4.833 -0.897 -4.708 1.00 0.60 C ATOM 479 NZ LYS A 33 -3.485 -0.580 -5.258 1.00 0.64 N ATOM 0 H LYS A 33 -1.824 1.303 -3.348 1.00 0.29 H new ATOM 0 HA LYS A 33 -3.232 1.227 -0.708 1.00 0.31 H new ATOM 0 HB2 LYS A 33 -2.435 -1.167 -2.439 1.00 0.33 H new ATOM 0 HB3 LYS A 33 -3.047 -1.273 -0.800 1.00 0.33 H new ATOM 0 HG2 LYS A 33 -5.222 -0.837 -1.441 1.00 0.37 H new ATOM 0 HG3 LYS A 33 -4.743 0.382 -2.605 1.00 0.37 H new ATOM 0 HD2 LYS A 33 -3.821 -2.301 -3.412 1.00 0.44 H new ATOM 0 HD3 LYS A 33 -5.560 -2.259 -3.194 1.00 0.44 H new ATOM 0 HE2 LYS A 33 -5.390 -1.511 -5.416 1.00 0.60 H new ATOM 0 HE3 LYS A 33 -5.403 0.021 -4.564 1.00 0.60 H new ATOM 0 HZ1 LYS A 33 -3.481 0.391 -5.629 1.00 0.64 H new ATOM 0 HZ2 LYS A 33 -2.774 -0.665 -4.504 1.00 0.64 H new ATOM 0 HZ3 LYS A 33 -3.258 -1.245 -6.025 1.00 0.64 H new ATOM 493 N CYS A 34 -1.034 0.371 0.388 1.00 0.35 N ATOM 494 CA CYS A 34 0.318 0.267 0.994 1.00 0.37 C ATOM 495 C CYS A 34 0.798 -1.173 0.858 1.00 0.31 C ATOM 496 O CYS A 34 0.650 -1.973 1.758 1.00 0.37 O ATOM 497 CB CYS A 34 0.245 0.645 2.473 1.00 0.48 C ATOM 498 SG CYS A 34 -0.579 2.245 2.645 1.00 0.72 S ATOM 0 H CYS A 34 -1.810 0.198 1.027 1.00 0.35 H new ATOM 0 HA CYS A 34 1.009 0.941 0.488 1.00 0.37 H new ATOM 0 HB2 CYS A 34 -0.300 -0.118 3.028 1.00 0.48 H new ATOM 0 HB3 CYS A 34 1.248 0.693 2.897 1.00 0.48 H new ATOM 503 N CYS A 35 1.357 -1.516 -0.265 1.00 0.27 N ATOM 504 CA CYS A 35 1.826 -2.912 -0.459 1.00 0.25 C ATOM 505 C CYS A 35 3.323 -2.997 -0.171 1.00 0.28 C ATOM 506 O CYS A 35 4.082 -2.108 -0.499 1.00 0.34 O ATOM 507 CB CYS A 35 1.549 -3.340 -1.900 1.00 0.30 C ATOM 508 SG CYS A 35 -0.095 -2.755 -2.381 1.00 0.39 S ATOM 0 H CYS A 35 1.509 -0.891 -1.056 1.00 0.27 H new ATOM 0 HA CYS A 35 1.296 -3.575 0.225 1.00 0.25 H new ATOM 0 HB2 CYS A 35 2.306 -2.928 -2.568 1.00 0.30 H new ATOM 0 HB3 CYS A 35 1.603 -4.425 -1.988 1.00 0.30 H new ATOM 513 N ARG A 36 3.746 -4.065 0.442 1.00 0.35 N ATOM 514 CA ARG A 36 5.188 -4.227 0.756 1.00 0.44 C ATOM 515 C ARG A 36 5.772 -5.296 -0.159 1.00 0.43 C ATOM 516 O ARG A 36 5.081 -6.199 -0.589 1.00 0.34 O ATOM 517 CB ARG A 36 5.343 -4.674 2.209 1.00 0.48 C ATOM 518 CG ARG A 36 6.611 -4.062 2.804 1.00 0.64 C ATOM 519 CD ARG A 36 6.496 -4.047 4.329 1.00 0.76 C ATOM 520 NE ARG A 36 6.131 -5.408 4.817 1.00 0.77 N ATOM 521 CZ ARG A 36 6.698 -5.891 5.891 1.00 1.04 C ATOM 522 NH1 ARG A 36 6.781 -5.156 6.972 1.00 1.32 N ATOM 523 NH2 ARG A 36 7.180 -7.108 5.883 1.00 1.29 N ATOM 0 H ARG A 36 3.150 -4.837 0.740 1.00 0.35 H new ATOM 0 HA ARG A 36 5.708 -3.281 0.608 1.00 0.44 H new ATOM 0 HB2 ARG A 36 4.473 -4.367 2.789 1.00 0.48 H new ATOM 0 HB3 ARG A 36 5.393 -5.762 2.262 1.00 0.48 H new ATOM 0 HG2 ARG A 36 7.485 -4.638 2.499 1.00 0.64 H new ATOM 0 HG3 ARG A 36 6.751 -3.048 2.428 1.00 0.64 H new ATOM 0 HD2 ARG A 36 7.441 -3.732 4.772 1.00 0.76 H new ATOM 0 HD3 ARG A 36 5.742 -3.324 4.640 1.00 0.76 H new ATOM 0 HE ARG A 36 5.439 -5.962 4.313 1.00 0.77 H new ATOM 0 HH11 ARG A 36 6.403 -4.208 6.975 1.00 1.32 H new ATOM 0 HH12 ARG A 36 7.223 -5.531 7.811 1.00 1.32 H new ATOM 0 HH21 ARG A 36 7.113 -7.678 5.040 1.00 1.29 H new ATOM 0 HH22 ARG A 36 7.623 -7.487 6.720 1.00 1.29 H new ATOM 537 N SER A 37 7.037 -5.211 -0.454 1.00 0.66 N ATOM 538 CA SER A 37 7.662 -6.230 -1.335 1.00 0.72 C ATOM 539 C SER A 37 8.344 -7.301 -0.476 1.00 0.70 C ATOM 540 O SER A 37 9.188 -8.038 -0.947 1.00 0.80 O ATOM 541 CB SER A 37 8.695 -5.550 -2.229 1.00 1.06 C ATOM 542 OG SER A 37 8.525 -4.141 -2.145 1.00 1.28 O ATOM 0 H SER A 37 7.665 -4.479 -0.122 1.00 0.66 H new ATOM 0 HA SER A 37 6.898 -6.702 -1.953 1.00 0.72 H new ATOM 0 HB2 SER A 37 9.702 -5.827 -1.918 1.00 1.06 H new ATOM 0 HB3 SER A 37 8.577 -5.882 -3.260 1.00 1.06 H new ATOM 0 HG SER A 37 9.023 -3.797 -1.375 1.00 1.28 H new ATOM 548 N TRP A 38 7.983 -7.398 0.777 1.00 0.71 N ATOM 549 CA TRP A 38 8.603 -8.420 1.659 1.00 0.84 C ATOM 550 C TRP A 38 7.752 -8.553 2.919 1.00 0.88 C ATOM 551 O TRP A 38 8.122 -9.322 3.789 1.00 1.07 O ATOM 552 CB TRP A 38 10.022 -7.988 2.039 1.00 1.09 C ATOM 553 CG TRP A 38 9.973 -6.708 2.811 1.00 1.27 C ATOM 554 CD1 TRP A 38 9.908 -6.616 4.158 1.00 1.44 C ATOM 555 CD2 TRP A 38 9.989 -5.342 2.307 1.00 1.38 C ATOM 556 NE1 TRP A 38 9.880 -5.280 4.513 1.00 1.61 N ATOM 557 CE2 TRP A 38 9.929 -4.456 3.408 1.00 1.59 C ATOM 558 CE3 TRP A 38 10.049 -4.793 1.016 1.00 1.40 C ATOM 559 CZ2 TRP A 38 9.929 -3.072 3.232 1.00 1.77 C ATOM 560 CZ3 TRP A 38 10.049 -3.401 0.835 1.00 1.62 C ATOM 561 CH2 TRP A 38 9.989 -2.543 1.941 1.00 1.78 C ATOM 562 OXT TRP A 38 6.739 -7.877 2.994 1.00 0.80 O ATOM 0 H TRP A 38 7.282 -6.809 1.226 1.00 0.71 H new ATOM 0 HA TRP A 38 8.655 -9.377 1.139 1.00 0.84 H new ATOM 0 HB2 TRP A 38 10.501 -8.765 2.635 1.00 1.09 H new ATOM 0 HB3 TRP A 38 10.625 -7.858 1.140 1.00 1.09 H new ATOM 0 HD1 TRP A 38 9.882 -7.449 4.844 1.00 1.44 H new ATOM 0 HE1 TRP A 38 9.829 -4.945 5.475 1.00 1.61 H new ATOM 0 HE3 TRP A 38 10.095 -5.446 0.157 1.00 1.40 H new ATOM 0 HZ2 TRP A 38 9.883 -2.415 4.088 1.00 1.77 H new ATOM 0 HZ3 TRP A 38 10.096 -2.989 -0.162 1.00 1.62 H new ATOM 0 HH2 TRP A 38 9.989 -1.473 1.795 1.00 1.78 H new TER 573 TRP A 38