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+ 132:sc= 0.107 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.168 USER MOD Single : A 8 ASN : amide:sc= -0.323 X(o=-0.32,f=-0.32) USER MOD Single : A 21 MET CE :methyl -162:sc= 0 (180deg=-0.405) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot 120:sc= -0.155 USER MOD Single : A 33 LYS NZ :NH3+ -139:sc= 2.43 (180deg=-0.711) USER MOD Single : A 37 SER OG : rot 83:sc= 0.352 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.291 10.208 -5.262 1.00 3.28 N ATOM 2 CA ALA A 1 8.527 8.782 -4.900 1.00 2.72 C ATOM 3 C ALA A 1 7.615 8.403 -3.735 1.00 2.26 C ATOM 4 O ALA A 1 7.199 9.256 -2.977 1.00 2.52 O ATOM 5 CB ALA A 1 9.988 8.589 -4.486 1.00 3.15 C ATOM 0 H1 ALA A 1 9.203 10.699 -5.350 1.00 3.28 H new ATOM 0 H2 ALA A 1 7.783 10.257 -6.168 1.00 3.28 H new ATOM 0 H3 ALA A 1 7.722 10.665 -4.521 1.00 3.28 H new ATOM 0 HA ALA A 1 8.311 8.148 -5.760 1.00 2.72 H new ATOM 0 HB1 ALA A 1 10.156 7.545 -4.222 1.00 3.15 H new ATOM 0 HB2 ALA A 1 10.640 8.864 -5.315 1.00 3.15 H new ATOM 0 HB3 ALA A 1 10.209 9.221 -3.626 1.00 3.15 H new ATOM 13 N PRO A 2 7.332 7.134 -3.634 1.00 1.97 N ATOM 14 CA PRO A 2 6.465 6.597 -2.574 1.00 1.89 C ATOM 15 C PRO A 2 7.235 6.480 -1.257 1.00 1.59 C ATOM 16 O PRO A 2 8.308 5.911 -1.201 1.00 1.70 O ATOM 17 CB PRO A 2 6.066 5.217 -3.105 1.00 2.29 C ATOM 18 CG PRO A 2 7.146 4.815 -4.138 1.00 2.46 C ATOM 19 CD PRO A 2 7.851 6.115 -4.568 1.00 2.27 C ATOM 0 HA PRO A 2 5.604 7.231 -2.360 1.00 1.89 H new ATOM 0 HB2 PRO A 2 6.014 4.490 -2.295 1.00 2.29 H new ATOM 0 HB3 PRO A 2 5.080 5.250 -3.568 1.00 2.29 H new ATOM 0 HG2 PRO A 2 7.858 4.115 -3.701 1.00 2.46 H new ATOM 0 HG3 PRO A 2 6.695 4.317 -4.996 1.00 2.46 H new ATOM 0 HD2 PRO A 2 8.935 6.023 -4.495 1.00 2.27 H new ATOM 0 HD3 PRO A 2 7.621 6.369 -5.603 1.00 2.27 H new ATOM 27 N LEU A 3 6.690 7.009 -0.196 1.00 1.41 N ATOM 28 CA LEU A 3 7.382 6.926 1.119 1.00 1.27 C ATOM 29 C LEU A 3 6.822 5.737 1.898 1.00 0.96 C ATOM 30 O LEU A 3 5.798 5.185 1.546 1.00 0.89 O ATOM 31 CB LEU A 3 7.137 8.212 1.916 1.00 1.48 C ATOM 32 CG LEU A 3 8.472 8.877 2.258 1.00 1.87 C ATOM 33 CD1 LEU A 3 9.200 9.261 0.969 1.00 2.13 C ATOM 34 CD2 LEU A 3 8.207 10.136 3.088 1.00 2.20 C ATOM 0 H LEU A 3 5.794 7.496 -0.184 1.00 1.41 H new ATOM 0 HA LEU A 3 8.453 6.800 0.961 1.00 1.27 H new ATOM 0 HB2 LEU A 3 6.518 8.897 1.336 1.00 1.48 H new ATOM 0 HB3 LEU A 3 6.590 7.984 2.831 1.00 1.48 H new ATOM 0 HG LEU A 3 9.091 8.183 2.827 1.00 1.87 H new ATOM 0 HD11 LEU A 3 10.150 9.734 1.215 1.00 2.13 H new ATOM 0 HD12 LEU A 3 9.384 8.366 0.374 1.00 2.13 H new ATOM 0 HD13 LEU A 3 8.585 9.957 0.397 1.00 2.13 H new ATOM 0 HD21 LEU A 3 9.154 10.615 3.335 1.00 2.20 H new ATOM 0 HD22 LEU A 3 7.590 10.827 2.514 1.00 2.20 H new ATOM 0 HD23 LEU A 3 7.688 9.863 4.007 1.00 2.20 H new ATOM 46 N SER A 4 7.479 5.347 2.955 1.00 0.90 N ATOM 47 CA SER A 4 6.986 4.200 3.764 1.00 0.70 C ATOM 48 C SER A 4 5.590 4.526 4.304 1.00 0.60 C ATOM 49 O SER A 4 5.409 5.460 5.060 1.00 0.91 O ATOM 50 CB SER A 4 7.950 3.971 4.926 1.00 0.88 C ATOM 51 OG SER A 4 9.116 4.759 4.715 1.00 1.11 O ATOM 0 H SER A 4 8.340 5.776 3.294 1.00 0.90 H new ATOM 0 HA SER A 4 6.931 3.301 3.150 1.00 0.70 H new ATOM 0 HB2 SER A 4 7.476 4.243 5.869 1.00 0.88 H new ATOM 0 HB3 SER A 4 8.215 2.916 4.995 1.00 0.88 H new ATOM 0 HG SER A 4 9.742 4.622 5.456 1.00 1.11 H new ATOM 57 N CYS A 5 4.602 3.773 3.913 1.00 0.34 N ATOM 58 CA CYS A 5 3.223 4.049 4.392 1.00 0.33 C ATOM 59 C CYS A 5 2.624 2.766 4.970 1.00 0.35 C ATOM 60 O CYS A 5 3.104 1.679 4.720 1.00 0.43 O ATOM 61 CB CYS A 5 2.373 4.534 3.216 1.00 0.38 C ATOM 62 SG CYS A 5 2.100 3.166 2.064 1.00 0.37 S ATOM 0 H CYS A 5 4.691 2.977 3.281 1.00 0.34 H new ATOM 0 HA CYS A 5 3.244 4.817 5.166 1.00 0.33 H new ATOM 0 HB2 CYS A 5 1.418 4.916 3.577 1.00 0.38 H new ATOM 0 HB3 CYS A 5 2.874 5.358 2.707 1.00 0.38 H new ATOM 67 N GLY A 6 1.582 2.879 5.744 1.00 0.43 N ATOM 68 CA GLY A 6 0.963 1.661 6.337 1.00 0.51 C ATOM 69 C GLY A 6 1.605 1.385 7.695 1.00 0.52 C ATOM 70 O GLY A 6 2.529 2.062 8.103 1.00 0.64 O ATOM 0 H GLY A 6 1.132 3.760 5.992 1.00 0.43 H new ATOM 0 HA2 GLY A 6 -0.112 1.803 6.451 1.00 0.51 H new ATOM 0 HA3 GLY A 6 1.103 0.807 5.674 1.00 0.51 H new ATOM 74 N ARG A 7 1.126 0.400 8.402 1.00 0.53 N ATOM 75 CA ARG A 7 1.712 0.089 9.737 1.00 0.59 C ATOM 76 C ARG A 7 3.034 -0.657 9.555 1.00 0.52 C ATOM 77 O ARG A 7 3.989 -0.422 10.267 1.00 0.62 O ATOM 78 CB ARG A 7 0.741 -0.787 10.533 1.00 0.73 C ATOM 79 CG ARG A 7 0.461 -0.141 11.893 1.00 0.93 C ATOM 80 CD ARG A 7 1.182 -0.925 12.993 1.00 1.06 C ATOM 81 NE ARG A 7 2.656 -0.777 12.832 1.00 1.18 N ATOM 82 CZ ARG A 7 3.295 0.156 13.490 1.00 1.45 C ATOM 83 NH1 ARG A 7 3.357 0.105 14.799 1.00 1.93 N ATOM 84 NH2 ARG A 7 3.869 1.138 12.839 1.00 1.57 N ATOM 0 H ARG A 7 0.355 -0.203 8.114 1.00 0.53 H new ATOM 0 HA ARG A 7 1.890 1.019 10.277 1.00 0.59 H new ATOM 0 HB2 ARG A 7 -0.190 -0.911 9.980 1.00 0.73 H new ATOM 0 HB3 ARG A 7 1.164 -1.782 10.672 1.00 0.73 H new ATOM 0 HG2 ARG A 7 0.798 0.896 11.891 1.00 0.93 H new ATOM 0 HG3 ARG A 7 -0.612 -0.127 12.086 1.00 0.93 H new ATOM 0 HD2 ARG A 7 0.875 -0.560 13.973 1.00 1.06 H new ATOM 0 HD3 ARG A 7 0.905 -1.978 12.943 1.00 1.06 H new ATOM 0 HE ARG A 7 3.167 -1.403 12.209 1.00 1.18 H new ATOM 0 HH11 ARG A 7 2.908 -0.661 15.301 1.00 1.93 H new ATOM 0 HH12 ARG A 7 3.854 0.831 15.315 1.00 1.93 H new ATOM 0 HH21 ARG A 7 3.817 1.174 11.821 1.00 1.57 H new ATOM 0 HH22 ARG A 7 4.368 1.866 13.350 1.00 1.57 H new ATOM 98 N ASN A 8 3.096 -1.557 8.614 1.00 0.46 N ATOM 99 CA ASN A 8 4.360 -2.319 8.398 1.00 0.50 C ATOM 100 C ASN A 8 5.390 -1.433 7.698 1.00 0.53 C ATOM 101 O ASN A 8 6.579 -1.645 7.817 1.00 0.71 O ATOM 102 CB ASN A 8 4.086 -3.550 7.533 1.00 0.51 C ATOM 103 CG ASN A 8 3.495 -4.666 8.398 1.00 0.60 C ATOM 104 OD1 ASN A 8 4.166 -5.636 8.692 1.00 0.79 O ATOM 105 ND2 ASN A 8 2.263 -4.573 8.819 1.00 0.63 N ATOM 0 H ASN A 8 2.329 -1.798 7.986 1.00 0.46 H new ATOM 0 HA ASN A 8 4.749 -2.634 9.367 1.00 0.50 H new ATOM 0 HB2 ASN A 8 3.395 -3.295 6.729 1.00 0.51 H new ATOM 0 HB3 ASN A 8 5.009 -3.890 7.064 1.00 0.51 H new ATOM 0 HD21 ASN A 8 1.863 -5.314 9.395 1.00 0.63 H new ATOM 0 HD22 ASN A 8 1.700 -3.759 8.572 1.00 0.63 H new ATOM 112 N GLY A 9 4.953 -0.448 6.965 1.00 0.49 N ATOM 113 CA GLY A 9 5.924 0.436 6.266 1.00 0.56 C ATOM 114 C GLY A 9 6.112 -0.048 4.830 1.00 0.49 C ATOM 115 O GLY A 9 7.182 -0.470 4.440 1.00 0.56 O ATOM 0 H GLY A 9 3.970 -0.218 6.820 1.00 0.49 H new ATOM 0 HA2 GLY A 9 5.564 1.465 6.270 1.00 0.56 H new ATOM 0 HA3 GLY A 9 6.879 0.431 6.791 1.00 0.56 H new ATOM 119 N GLY A 10 5.081 0.018 4.037 1.00 0.46 N ATOM 120 CA GLY A 10 5.200 -0.426 2.623 1.00 0.42 C ATOM 121 C GLY A 10 5.216 0.808 1.727 1.00 0.41 C ATOM 122 O GLY A 10 5.607 1.879 2.146 1.00 0.51 O ATOM 0 H GLY A 10 4.159 0.361 4.308 1.00 0.46 H new ATOM 0 HA2 GLY A 10 6.112 -1.007 2.484 1.00 0.42 H new ATOM 0 HA3 GLY A 10 4.365 -1.075 2.358 1.00 0.42 H new ATOM 126 N VAL A 11 4.785 0.680 0.508 1.00 0.37 N ATOM 127 CA VAL A 11 4.774 1.862 -0.394 1.00 0.40 C ATOM 128 C VAL A 11 3.379 2.013 -0.993 1.00 0.35 C ATOM 129 O VAL A 11 2.670 1.047 -1.186 1.00 0.36 O ATOM 130 CB VAL A 11 5.801 1.670 -1.515 1.00 0.46 C ATOM 131 CG1 VAL A 11 7.085 2.423 -1.163 1.00 0.93 C ATOM 132 CG2 VAL A 11 6.116 0.179 -1.674 1.00 0.74 C ATOM 0 H VAL A 11 4.441 -0.188 0.097 1.00 0.37 H new ATOM 0 HA VAL A 11 5.032 2.758 0.171 1.00 0.40 H new ATOM 0 HB VAL A 11 5.393 2.057 -2.449 1.00 0.46 H new ATOM 0 HG11 VAL A 11 7.816 2.287 -1.960 1.00 0.93 H new ATOM 0 HG12 VAL A 11 6.865 3.484 -1.050 1.00 0.93 H new ATOM 0 HG13 VAL A 11 7.490 2.035 -0.229 1.00 0.93 H new ATOM 0 HG21 VAL A 11 6.847 0.045 -2.472 1.00 0.74 H new ATOM 0 HG22 VAL A 11 6.523 -0.208 -0.740 1.00 0.74 H new ATOM 0 HG23 VAL A 11 5.203 -0.361 -1.924 1.00 0.74 H new ATOM 142 N CYS A 12 2.977 3.218 -1.281 1.00 0.37 N ATOM 143 CA CYS A 12 1.627 3.434 -1.863 1.00 0.36 C ATOM 144 C CYS A 12 1.632 3.012 -3.332 1.00 0.39 C ATOM 145 O CYS A 12 1.939 3.795 -4.209 1.00 0.47 O ATOM 146 CB CYS A 12 1.262 4.916 -1.758 1.00 0.41 C ATOM 147 SG CYS A 12 1.013 5.358 -0.019 1.00 0.44 S ATOM 0 H CYS A 12 3.528 4.064 -1.138 1.00 0.37 H new ATOM 0 HA CYS A 12 0.894 2.839 -1.318 1.00 0.36 H new ATOM 0 HB2 CYS A 12 2.054 5.528 -2.189 1.00 0.41 H new ATOM 0 HB3 CYS A 12 0.356 5.119 -2.329 1.00 0.41 H new ATOM 152 N ILE A 13 1.291 1.785 -3.609 1.00 0.37 N ATOM 153 CA ILE A 13 1.272 1.319 -5.021 1.00 0.42 C ATOM 154 C ILE A 13 -0.177 1.278 -5.511 1.00 0.41 C ATOM 155 O ILE A 13 -1.022 0.655 -4.897 1.00 0.39 O ATOM 156 CB ILE A 13 1.881 -0.084 -5.104 1.00 0.44 C ATOM 157 CG1 ILE A 13 3.031 -0.199 -4.098 1.00 0.50 C ATOM 158 CG2 ILE A 13 2.412 -0.326 -6.519 1.00 0.59 C ATOM 159 CD1 ILE A 13 3.793 -1.505 -4.331 1.00 0.51 C ATOM 0 H ILE A 13 1.024 1.085 -2.917 1.00 0.37 H new ATOM 0 HA ILE A 13 1.853 2.000 -5.643 1.00 0.42 H new ATOM 0 HB ILE A 13 1.119 -0.828 -4.871 1.00 0.44 H new ATOM 0 HG12 ILE A 13 3.706 0.651 -4.204 1.00 0.50 H new ATOM 0 HG13 ILE A 13 2.641 -0.171 -3.081 1.00 0.50 H new ATOM 0 HG21 ILE A 13 2.846 -1.324 -6.579 1.00 0.59 H new ATOM 0 HG22 ILE A 13 1.594 -0.242 -7.234 1.00 0.59 H new ATOM 0 HG23 ILE A 13 3.175 0.416 -6.753 1.00 0.59 H new ATOM 0 HD11 ILE A 13 4.610 -1.583 -3.613 1.00 0.51 H new ATOM 0 HD12 ILE A 13 3.116 -2.349 -4.203 1.00 0.51 H new ATOM 0 HD13 ILE A 13 4.197 -1.515 -5.343 1.00 0.51 H new ATOM 171 N PRO A 14 -0.422 1.952 -6.604 1.00 0.46 N ATOM 172 CA PRO A 14 -1.761 2.020 -7.209 1.00 0.49 C ATOM 173 C PRO A 14 -2.060 0.734 -7.978 1.00 0.50 C ATOM 174 O PRO A 14 -1.207 -0.117 -8.131 1.00 0.52 O ATOM 175 CB PRO A 14 -1.666 3.215 -8.160 1.00 0.57 C ATOM 176 CG PRO A 14 -0.162 3.407 -8.470 1.00 0.60 C ATOM 177 CD PRO A 14 0.613 2.706 -7.339 1.00 0.53 C ATOM 0 HA PRO A 14 -2.560 2.130 -6.475 1.00 0.49 H new ATOM 0 HB2 PRO A 14 -2.231 3.030 -9.074 1.00 0.57 H new ATOM 0 HB3 PRO A 14 -2.086 4.111 -7.702 1.00 0.57 H new ATOM 0 HG2 PRO A 14 0.092 2.976 -9.439 1.00 0.60 H new ATOM 0 HG3 PRO A 14 0.092 4.466 -8.515 1.00 0.60 H new ATOM 0 HD2 PRO A 14 1.383 2.043 -7.735 1.00 0.53 H new ATOM 0 HD3 PRO A 14 1.114 3.427 -6.693 1.00 0.53 H new ATOM 185 N ILE A 15 -3.265 0.592 -8.464 1.00 0.59 N ATOM 186 CA ILE A 15 -3.627 -0.634 -9.226 1.00 0.64 C ATOM 187 C ILE A 15 -3.304 -1.868 -8.369 1.00 0.55 C ATOM 188 O ILE A 15 -3.841 -2.027 -7.289 1.00 0.75 O ATOM 189 CB ILE A 15 -2.849 -0.659 -10.549 1.00 0.71 C ATOM 190 CG1 ILE A 15 -2.883 0.734 -11.186 1.00 0.98 C ATOM 191 CG2 ILE A 15 -3.493 -1.664 -11.506 1.00 0.81 C ATOM 192 CD1 ILE A 15 -2.103 0.713 -12.503 1.00 1.24 C ATOM 0 H ILE A 15 -4.015 1.276 -8.364 1.00 0.59 H new ATOM 0 HA ILE A 15 -4.692 -0.639 -9.457 1.00 0.64 H new ATOM 0 HB ILE A 15 -1.817 -0.951 -10.354 1.00 0.71 H new ATOM 0 HG12 ILE A 15 -3.914 1.038 -11.367 1.00 0.98 H new ATOM 0 HG13 ILE A 15 -2.449 1.467 -10.506 1.00 0.98 H new ATOM 0 HG21 ILE A 15 -2.939 -1.680 -12.444 1.00 0.81 H new ATOM 0 HG22 ILE A 15 -3.475 -2.657 -11.057 1.00 0.81 H new ATOM 0 HG23 ILE A 15 -4.525 -1.372 -11.699 1.00 0.81 H new ATOM 0 HD11 ILE A 15 -2.127 1.704 -12.956 1.00 1.24 H new ATOM 0 HD12 ILE A 15 -1.069 0.428 -12.309 1.00 1.24 H new ATOM 0 HD13 ILE A 15 -2.557 -0.008 -13.183 1.00 1.24 H new ATOM 204 N ARG A 16 -2.435 -2.738 -8.816 1.00 0.56 N ATOM 205 CA ARG A 16 -2.102 -3.934 -7.998 1.00 0.56 C ATOM 206 C ARG A 16 -0.613 -3.909 -7.661 1.00 0.55 C ATOM 207 O ARG A 16 0.181 -3.318 -8.367 1.00 0.87 O ATOM 208 CB ARG A 16 -2.433 -5.208 -8.781 1.00 0.69 C ATOM 209 CG ARG A 16 -1.902 -5.086 -10.212 1.00 0.79 C ATOM 210 CD ARG A 16 -1.216 -6.393 -10.616 1.00 1.09 C ATOM 211 NE ARG A 16 -0.069 -6.657 -9.702 1.00 1.58 N ATOM 212 CZ ARG A 16 1.150 -6.406 -10.100 1.00 1.97 C ATOM 213 NH1 ARG A 16 1.673 -5.222 -9.897 1.00 2.11 N ATOM 214 NH2 ARG A 16 1.842 -7.337 -10.710 1.00 2.44 N ATOM 0 H ARG A 16 -1.946 -2.669 -9.708 1.00 0.56 H new ATOM 0 HA ARG A 16 -2.687 -3.922 -7.079 1.00 0.56 H new ATOM 0 HB2 ARG A 16 -1.989 -6.074 -8.290 1.00 0.69 H new ATOM 0 HB3 ARG A 16 -3.511 -5.368 -8.795 1.00 0.69 H new ATOM 0 HG2 ARG A 16 -2.721 -4.866 -10.897 1.00 0.79 H new ATOM 0 HG3 ARG A 16 -1.197 -4.257 -10.280 1.00 0.79 H new ATOM 0 HD2 ARG A 16 -1.927 -7.218 -10.572 1.00 1.09 H new ATOM 0 HD3 ARG A 16 -0.866 -6.329 -11.646 1.00 1.09 H new ATOM 0 HE ARG A 16 -0.235 -7.033 -8.768 1.00 1.58 H new ATOM 0 HH11 ARG A 16 1.129 -4.498 -9.429 1.00 2.11 H new ATOM 0 HH12 ARG A 16 2.624 -5.025 -10.207 1.00 2.11 H new ATOM 0 HH21 ARG A 16 1.429 -8.255 -10.873 1.00 2.44 H new ATOM 0 HH22 ARG A 16 2.794 -7.143 -11.022 1.00 2.44 H new ATOM 228 N CYS A 17 -0.227 -4.542 -6.593 1.00 0.45 N ATOM 229 CA CYS A 17 1.210 -4.546 -6.213 1.00 0.46 C ATOM 230 C CYS A 17 1.838 -5.879 -6.622 1.00 0.55 C ATOM 231 O CYS A 17 1.143 -6.854 -6.825 1.00 0.62 O ATOM 232 CB CYS A 17 1.331 -4.360 -4.702 1.00 0.46 C ATOM 233 SG CYS A 17 -0.055 -3.353 -4.111 1.00 0.56 S ATOM 0 H CYS A 17 -0.844 -5.057 -5.966 1.00 0.45 H new ATOM 0 HA CYS A 17 1.729 -3.733 -6.720 1.00 0.46 H new ATOM 0 HB2 CYS A 17 1.330 -5.329 -4.203 1.00 0.46 H new ATOM 0 HB3 CYS A 17 2.277 -3.877 -4.458 1.00 0.46 H new ATOM 238 N PRO A 18 3.140 -5.875 -6.733 1.00 0.68 N ATOM 239 CA PRO A 18 3.909 -7.071 -7.116 1.00 0.80 C ATOM 240 C PRO A 18 4.057 -8.011 -5.918 1.00 0.61 C ATOM 241 O PRO A 18 3.778 -7.641 -4.798 1.00 0.55 O ATOM 242 CB PRO A 18 5.268 -6.505 -7.535 1.00 1.06 C ATOM 243 CG PRO A 18 5.397 -5.124 -6.847 1.00 1.06 C ATOM 244 CD PRO A 18 3.966 -4.677 -6.487 1.00 0.81 C ATOM 0 HA PRO A 18 3.434 -7.654 -7.906 1.00 0.80 H new ATOM 0 HB2 PRO A 18 6.076 -7.169 -7.228 1.00 1.06 H new ATOM 0 HB3 PRO A 18 5.330 -6.406 -8.619 1.00 1.06 H new ATOM 0 HG2 PRO A 18 6.018 -5.192 -5.954 1.00 1.06 H new ATOM 0 HG3 PRO A 18 5.873 -4.403 -7.512 1.00 1.06 H new ATOM 0 HD2 PRO A 18 3.899 -4.354 -5.448 1.00 0.81 H new ATOM 0 HD3 PRO A 18 3.644 -3.838 -7.103 1.00 0.81 H new ATOM 252 N VAL A 19 4.495 -9.218 -6.153 1.00 0.62 N ATOM 253 CA VAL A 19 4.668 -10.191 -5.036 1.00 0.48 C ATOM 254 C VAL A 19 5.680 -9.633 -4.031 1.00 0.53 C ATOM 255 O VAL A 19 6.604 -8.943 -4.408 1.00 0.69 O ATOM 256 CB VAL A 19 5.180 -11.518 -5.615 1.00 0.55 C ATOM 257 CG1 VAL A 19 6.211 -12.146 -4.671 1.00 0.68 C ATOM 258 CG2 VAL A 19 4.003 -12.479 -5.798 1.00 0.81 C ATOM 0 H VAL A 19 4.742 -9.574 -7.076 1.00 0.62 H new ATOM 0 HA VAL A 19 3.718 -10.356 -4.528 1.00 0.48 H new ATOM 0 HB VAL A 19 5.654 -11.327 -6.578 1.00 0.55 H new ATOM 0 HG11 VAL A 19 6.566 -13.086 -5.093 1.00 0.68 H new ATOM 0 HG12 VAL A 19 7.052 -11.464 -4.545 1.00 0.68 H new ATOM 0 HG13 VAL A 19 5.749 -12.335 -3.702 1.00 0.68 H new ATOM 0 HG21 VAL A 19 4.364 -13.422 -6.209 1.00 0.81 H new ATOM 0 HG22 VAL A 19 3.529 -12.661 -4.834 1.00 0.81 H new ATOM 0 HG23 VAL A 19 3.277 -12.039 -6.482 1.00 0.81 H new ATOM 268 N PRO A 20 5.477 -9.953 -2.776 1.00 0.50 N ATOM 269 CA PRO A 20 4.352 -10.792 -2.320 1.00 0.43 C ATOM 270 C PRO A 20 3.054 -9.979 -2.218 1.00 0.37 C ATOM 271 O PRO A 20 2.009 -10.517 -1.912 1.00 0.44 O ATOM 272 CB PRO A 20 4.799 -11.266 -0.936 1.00 0.60 C ATOM 273 CG PRO A 20 5.854 -10.246 -0.443 1.00 0.72 C ATOM 274 CD PRO A 20 6.372 -9.507 -1.692 1.00 0.68 C ATOM 0 HA PRO A 20 4.135 -11.610 -3.007 1.00 0.43 H new ATOM 0 HB2 PRO A 20 3.953 -11.312 -0.250 1.00 0.60 H new ATOM 0 HB3 PRO A 20 5.223 -12.269 -0.987 1.00 0.60 H new ATOM 0 HG2 PRO A 20 5.413 -9.545 0.266 1.00 0.72 H new ATOM 0 HG3 PRO A 20 6.670 -10.752 0.074 1.00 0.72 H new ATOM 0 HD2 PRO A 20 6.330 -8.426 -1.561 1.00 0.68 H new ATOM 0 HD3 PRO A 20 7.410 -9.762 -1.903 1.00 0.68 H new ATOM 282 N MET A 21 3.108 -8.697 -2.471 1.00 0.33 N ATOM 283 CA MET A 21 1.876 -7.861 -2.394 1.00 0.32 C ATOM 284 C MET A 21 1.333 -7.877 -0.965 1.00 0.31 C ATOM 285 O MET A 21 0.192 -8.214 -0.728 1.00 0.38 O ATOM 286 CB MET A 21 0.818 -8.415 -3.355 1.00 0.41 C ATOM 287 CG MET A 21 -0.276 -7.370 -3.572 1.00 0.48 C ATOM 288 SD MET A 21 -1.886 -8.192 -3.671 1.00 0.70 S ATOM 289 CE MET A 21 -1.541 -9.200 -5.135 1.00 1.05 C ATOM 0 H MET A 21 3.956 -8.193 -2.728 1.00 0.33 H new ATOM 0 HA MET A 21 2.117 -6.836 -2.676 1.00 0.32 H new ATOM 0 HB2 MET A 21 1.279 -8.677 -4.307 1.00 0.41 H new ATOM 0 HB3 MET A 21 0.386 -9.329 -2.948 1.00 0.41 H new ATOM 0 HG2 MET A 21 -0.273 -6.650 -2.754 1.00 0.48 H new ATOM 0 HG3 MET A 21 -0.084 -6.812 -4.488 1.00 0.48 H new ATOM 0 HE1 MET A 21 -2.480 -9.546 -5.568 1.00 1.05 H new ATOM 0 HE2 MET A 21 -1.002 -8.602 -5.870 1.00 1.05 H new ATOM 0 HE3 MET A 21 -0.934 -10.059 -4.850 1.00 1.05 H new ATOM 299 N ARG A 22 2.137 -7.499 -0.011 1.00 0.29 N ATOM 300 CA ARG A 22 1.653 -7.486 1.395 1.00 0.31 C ATOM 301 C ARG A 22 1.053 -6.113 1.689 1.00 0.29 C ATOM 302 O ARG A 22 1.726 -5.221 2.164 1.00 0.32 O ATOM 303 CB ARG A 22 2.822 -7.753 2.349 1.00 0.38 C ATOM 304 CG ARG A 22 2.281 -8.291 3.676 1.00 0.46 C ATOM 305 CD ARG A 22 3.318 -8.074 4.779 1.00 1.05 C ATOM 306 NE ARG A 22 4.674 -8.408 4.260 1.00 1.04 N ATOM 307 CZ ARG A 22 5.185 -9.590 4.480 1.00 1.60 C ATOM 308 NH1 ARG A 22 5.721 -9.861 5.644 1.00 2.26 N ATOM 309 NH2 ARG A 22 5.159 -10.500 3.537 1.00 1.87 N ATOM 0 H ARG A 22 3.103 -7.200 -0.144 1.00 0.29 H new ATOM 0 HA ARG A 22 0.900 -8.261 1.536 1.00 0.31 H new ATOM 0 HB2 ARG A 22 3.511 -8.472 1.906 1.00 0.38 H new ATOM 0 HB3 ARG A 22 3.385 -6.835 2.518 1.00 0.38 H new ATOM 0 HG2 ARG A 22 1.351 -7.785 3.933 1.00 0.46 H new ATOM 0 HG3 ARG A 22 2.051 -9.352 3.583 1.00 0.46 H new ATOM 0 HD2 ARG A 22 3.292 -7.039 5.118 1.00 1.05 H new ATOM 0 HD3 ARG A 22 3.083 -8.698 5.641 1.00 1.05 H new ATOM 0 HE ARG A 22 5.203 -7.714 3.733 1.00 1.04 H new ATOM 0 HH11 ARG A 22 5.739 -9.150 6.375 1.00 2.26 H new ATOM 0 HH12 ARG A 22 6.121 -10.783 5.819 1.00 2.26 H new ATOM 0 HH21 ARG A 22 4.740 -10.285 2.632 1.00 1.87 H new ATOM 0 HH22 ARG A 22 5.558 -11.423 3.708 1.00 1.87 H new ATOM 323 N GLN A 23 -0.204 -5.933 1.397 1.00 0.30 N ATOM 324 CA GLN A 23 -0.842 -4.612 1.649 1.00 0.31 C ATOM 325 C GLN A 23 -1.023 -4.412 3.153 1.00 0.32 C ATOM 326 O GLN A 23 -1.547 -5.259 3.848 1.00 0.49 O ATOM 327 CB GLN A 23 -2.204 -4.547 0.948 1.00 0.38 C ATOM 328 CG GLN A 23 -3.121 -5.650 1.481 1.00 0.45 C ATOM 329 CD GLN A 23 -4.112 -6.054 0.388 1.00 0.81 C ATOM 330 OE1 GLN A 23 -4.890 -5.240 -0.071 1.00 1.29 O ATOM 331 NE2 GLN A 23 -4.118 -7.282 -0.053 1.00 1.34 N ATOM 0 H GLN A 23 -0.817 -6.643 0.995 1.00 0.30 H new ATOM 0 HA GLN A 23 -0.203 -3.823 1.254 1.00 0.31 H new ATOM 0 HB2 GLN A 23 -2.661 -3.571 1.113 1.00 0.38 H new ATOM 0 HB3 GLN A 23 -2.074 -4.660 -0.128 1.00 0.38 H new ATOM 0 HG2 GLN A 23 -2.530 -6.513 1.790 1.00 0.45 H new ATOM 0 HG3 GLN A 23 -3.657 -5.299 2.363 1.00 0.45 H new ATOM 0 HE21 GLN A 23 -3.466 -7.965 0.332 1.00 1.34 H new ATOM 0 HE22 GLN A 23 -4.775 -7.559 -0.782 1.00 1.34 H new ATOM 340 N ILE A 24 -0.591 -3.292 3.660 1.00 0.29 N ATOM 341 CA ILE A 24 -0.734 -3.020 5.115 1.00 0.31 C ATOM 342 C ILE A 24 -1.352 -1.633 5.296 1.00 0.33 C ATOM 343 O ILE A 24 -0.979 -0.883 6.177 1.00 0.44 O ATOM 344 CB ILE A 24 0.644 -3.065 5.781 1.00 0.34 C ATOM 345 CG1 ILE A 24 1.563 -2.025 5.132 1.00 0.38 C ATOM 346 CG2 ILE A 24 1.248 -4.462 5.607 1.00 0.39 C ATOM 347 CD1 ILE A 24 2.620 -2.727 4.277 1.00 0.43 C ATOM 0 H ILE A 24 -0.142 -2.549 3.125 1.00 0.29 H new ATOM 0 HA ILE A 24 -1.375 -3.772 5.575 1.00 0.31 H new ATOM 0 HB ILE A 24 0.541 -2.842 6.843 1.00 0.34 H new ATOM 0 HG12 ILE A 24 0.977 -1.344 4.515 1.00 0.38 H new ATOM 0 HG13 ILE A 24 2.046 -1.423 5.902 1.00 0.38 H new ATOM 0 HG21 ILE A 24 2.229 -4.496 6.081 1.00 0.39 H new ATOM 0 HG22 ILE A 24 0.595 -5.201 6.072 1.00 0.39 H new ATOM 0 HG23 ILE A 24 1.350 -4.685 4.545 1.00 0.39 H new ATOM 0 HD11 ILE A 24 3.270 -1.982 3.818 1.00 0.43 H new ATOM 0 HD12 ILE A 24 3.215 -3.390 4.905 1.00 0.43 H new ATOM 0 HD13 ILE A 24 2.129 -3.310 3.497 1.00 0.43 H new ATOM 359 N GLY A 25 -2.290 -1.287 4.459 1.00 0.35 N ATOM 360 CA GLY A 25 -2.935 0.049 4.563 1.00 0.39 C ATOM 361 C GLY A 25 -3.323 0.513 3.164 1.00 0.33 C ATOM 362 O GLY A 25 -3.102 -0.182 2.191 1.00 0.38 O ATOM 0 H GLY A 25 -2.639 -1.877 3.703 1.00 0.35 H new ATOM 0 HA2 GLY A 25 -3.817 -0.006 5.201 1.00 0.39 H new ATOM 0 HA3 GLY A 25 -2.252 0.764 5.023 1.00 0.39 H new ATOM 366 N THR A 26 -3.903 1.673 3.044 1.00 0.38 N ATOM 367 CA THR A 26 -4.303 2.155 1.698 1.00 0.38 C ATOM 368 C THR A 26 -3.854 3.606 1.512 1.00 0.34 C ATOM 369 O THR A 26 -3.582 4.307 2.467 1.00 0.50 O ATOM 370 CB THR A 26 -5.822 2.052 1.567 1.00 0.49 C ATOM 371 OG1 THR A 26 -6.438 2.646 2.704 1.00 0.55 O ATOM 372 CG2 THR A 26 -6.219 0.577 1.484 1.00 0.65 C ATOM 0 H THR A 26 -4.116 2.304 3.816 1.00 0.38 H new ATOM 0 HA THR A 26 -3.829 1.544 0.930 1.00 0.38 H new ATOM 0 HB THR A 26 -6.149 2.572 0.667 1.00 0.49 H new ATOM 0 HG1 THR A 26 -7.010 3.388 2.416 1.00 0.55 H new ATOM 0 HG21 THR A 26 -7.302 0.496 1.390 1.00 0.65 H new ATOM 0 HG22 THR A 26 -5.745 0.121 0.615 1.00 0.65 H new ATOM 0 HG23 THR A 26 -5.894 0.061 2.387 1.00 0.65 H new ATOM 380 N CYS A 27 -3.774 4.057 0.292 1.00 0.32 N ATOM 381 CA CYS A 27 -3.341 5.457 0.043 1.00 0.36 C ATOM 382 C CYS A 27 -4.333 6.139 -0.901 1.00 0.38 C ATOM 383 O CYS A 27 -4.818 5.543 -1.848 1.00 0.38 O ATOM 384 CB CYS A 27 -1.954 5.459 -0.605 1.00 0.46 C ATOM 385 SG CYS A 27 -0.787 4.562 0.447 1.00 0.45 S ATOM 0 H CYS A 27 -3.990 3.515 -0.544 1.00 0.32 H new ATOM 0 HA CYS A 27 -3.304 5.994 0.991 1.00 0.36 H new ATOM 0 HB2 CYS A 27 -2.002 4.994 -1.590 1.00 0.46 H new ATOM 0 HB3 CYS A 27 -1.612 6.484 -0.752 1.00 0.46 H new ATOM 390 N PHE A 28 -4.624 7.388 -0.649 1.00 0.49 N ATOM 391 CA PHE A 28 -5.572 8.142 -1.519 1.00 0.58 C ATOM 392 C PHE A 28 -6.907 7.406 -1.605 1.00 0.54 C ATOM 393 O PHE A 28 -7.544 7.385 -2.638 1.00 0.62 O ATOM 394 CB PHE A 28 -4.975 8.285 -2.919 1.00 0.65 C ATOM 395 CG PHE A 28 -3.566 8.815 -2.807 1.00 0.68 C ATOM 396 CD1 PHE A 28 -3.346 10.137 -2.401 1.00 0.98 C ATOM 397 CD2 PHE A 28 -2.478 7.985 -3.105 1.00 0.66 C ATOM 398 CE1 PHE A 28 -2.040 10.627 -2.295 1.00 1.12 C ATOM 399 CE2 PHE A 28 -1.173 8.475 -2.997 1.00 0.80 C ATOM 400 CZ PHE A 28 -0.953 9.797 -2.593 1.00 0.98 C ATOM 0 H PHE A 28 -4.241 7.923 0.131 1.00 0.49 H new ATOM 0 HA PHE A 28 -5.740 9.130 -1.090 1.00 0.58 H new ATOM 0 HB2 PHE A 28 -4.974 7.321 -3.427 1.00 0.65 H new ATOM 0 HB3 PHE A 28 -5.584 8.961 -3.519 1.00 0.65 H new ATOM 0 HD1 PHE A 28 -4.184 10.778 -2.170 1.00 0.98 H new ATOM 0 HD2 PHE A 28 -2.647 6.965 -3.419 1.00 0.66 H new ATOM 0 HE1 PHE A 28 -1.870 11.647 -1.983 1.00 1.12 H new ATOM 0 HE2 PHE A 28 -0.335 7.833 -3.225 1.00 0.80 H new ATOM 0 HZ PHE A 28 0.055 10.176 -2.511 1.00 0.98 H new ATOM 410 N GLY A 29 -7.342 6.807 -0.534 1.00 0.51 N ATOM 411 CA GLY A 29 -8.641 6.085 -0.571 1.00 0.52 C ATOM 412 C GLY A 29 -8.393 4.604 -0.850 1.00 0.42 C ATOM 413 O GLY A 29 -7.547 3.981 -0.242 1.00 0.42 O ATOM 0 H GLY A 29 -6.856 6.786 0.363 1.00 0.51 H new ATOM 0 HA2 GLY A 29 -9.163 6.205 0.378 1.00 0.52 H new ATOM 0 HA3 GLY A 29 -9.283 6.509 -1.343 1.00 0.52 H new ATOM 417 N ARG A 30 -9.140 4.031 -1.755 1.00 0.44 N ATOM 418 CA ARG A 30 -8.964 2.585 -2.064 1.00 0.45 C ATOM 419 C ARG A 30 -8.206 2.318 -3.394 1.00 0.47 C ATOM 420 O ARG A 30 -7.970 1.167 -3.700 1.00 0.54 O ATOM 421 CB ARG A 30 -10.345 1.935 -2.154 1.00 0.58 C ATOM 422 CG ARG A 30 -11.185 2.338 -0.938 1.00 0.61 C ATOM 423 CD ARG A 30 -11.410 1.117 -0.043 1.00 0.77 C ATOM 424 NE ARG A 30 -10.097 0.575 0.403 1.00 1.01 N ATOM 425 CZ ARG A 30 -9.733 0.697 1.655 1.00 1.60 C ATOM 426 NH1 ARG A 30 -10.075 -0.220 2.528 1.00 2.26 N ATOM 427 NH2 ARG A 30 -9.035 1.743 2.032 1.00 2.01 N ATOM 0 H ARG A 30 -9.865 4.504 -2.294 1.00 0.44 H new ATOM 0 HA ARG A 30 -8.359 2.161 -1.262 1.00 0.45 H new ATOM 0 HB2 ARG A 30 -10.844 2.245 -3.072 1.00 0.58 H new ATOM 0 HB3 ARG A 30 -10.245 0.850 -2.196 1.00 0.58 H new ATOM 0 HG2 ARG A 30 -10.679 3.124 -0.378 1.00 0.61 H new ATOM 0 HG3 ARG A 30 -12.143 2.745 -1.263 1.00 0.61 H new ATOM 0 HD2 ARG A 30 -12.013 1.394 0.822 1.00 0.77 H new ATOM 0 HD3 ARG A 30 -11.965 0.352 -0.587 1.00 0.77 H new ATOM 0 HE ARG A 30 -9.482 0.110 -0.265 1.00 1.01 H new ATOM 0 HH11 ARG A 30 -10.624 -1.027 2.231 1.00 2.26 H new ATOM 0 HH12 ARG A 30 -9.792 -0.126 3.503 1.00 2.26 H new ATOM 0 HH21 ARG A 30 -8.778 2.457 1.351 1.00 2.01 H new ATOM 0 HH22 ARG A 30 -8.750 1.842 3.006 1.00 2.01 H new ATOM 441 N PRO A 31 -7.839 3.331 -4.168 1.00 0.49 N ATOM 442 CA PRO A 31 -7.131 3.089 -5.439 1.00 0.57 C ATOM 443 C PRO A 31 -5.672 2.698 -5.184 1.00 0.50 C ATOM 444 O PRO A 31 -5.149 1.791 -5.801 1.00 0.55 O ATOM 445 CB PRO A 31 -7.220 4.426 -6.177 1.00 0.69 C ATOM 446 CG PRO A 31 -7.472 5.501 -5.100 1.00 0.66 C ATOM 447 CD PRO A 31 -8.070 4.766 -3.887 1.00 0.54 C ATOM 0 HA PRO A 31 -7.565 2.269 -6.011 1.00 0.57 H new ATOM 0 HB2 PRO A 31 -6.299 4.631 -6.722 1.00 0.69 H new ATOM 0 HB3 PRO A 31 -8.027 4.413 -6.909 1.00 0.69 H new ATOM 0 HG2 PRO A 31 -6.544 6.006 -4.830 1.00 0.66 H new ATOM 0 HG3 PRO A 31 -8.156 6.266 -5.467 1.00 0.66 H new ATOM 0 HD2 PRO A 31 -7.585 5.071 -2.960 1.00 0.54 H new ATOM 0 HD3 PRO A 31 -9.133 4.982 -3.777 1.00 0.54 H new ATOM 455 N VAL A 32 -5.007 3.363 -4.283 1.00 0.43 N ATOM 456 CA VAL A 32 -3.591 3.010 -4.010 1.00 0.37 C ATOM 457 C VAL A 32 -3.521 2.229 -2.700 1.00 0.31 C ATOM 458 O VAL A 32 -4.309 2.446 -1.801 1.00 0.34 O ATOM 459 CB VAL A 32 -2.770 4.295 -3.912 1.00 0.41 C ATOM 460 CG1 VAL A 32 -1.282 3.965 -4.009 1.00 0.46 C ATOM 461 CG2 VAL A 32 -3.156 5.229 -5.064 1.00 0.57 C ATOM 0 H VAL A 32 -5.382 4.132 -3.727 1.00 0.43 H new ATOM 0 HA VAL A 32 -3.188 2.393 -4.813 1.00 0.37 H new ATOM 0 HB VAL A 32 -2.971 4.781 -2.957 1.00 0.41 H new ATOM 0 HG11 VAL A 32 -0.700 4.884 -3.939 1.00 0.46 H new ATOM 0 HG12 VAL A 32 -1.004 3.296 -3.195 1.00 0.46 H new ATOM 0 HG13 VAL A 32 -1.079 3.479 -4.963 1.00 0.46 H new ATOM 0 HG21 VAL A 32 -2.573 6.148 -4.999 1.00 0.57 H new ATOM 0 HG22 VAL A 32 -2.953 4.737 -6.015 1.00 0.57 H new ATOM 0 HG23 VAL A 32 -4.218 5.468 -4.999 1.00 0.57 H new ATOM 471 N LYS A 33 -2.601 1.310 -2.581 1.00 0.29 N ATOM 472 CA LYS A 33 -2.511 0.515 -1.325 1.00 0.29 C ATOM 473 C LYS A 33 -1.069 0.492 -0.823 1.00 0.26 C ATOM 474 O LYS A 33 -0.136 0.663 -1.578 1.00 0.31 O ATOM 475 CB LYS A 33 -2.972 -0.919 -1.593 1.00 0.36 C ATOM 476 CG LYS A 33 -4.460 -0.918 -1.954 1.00 0.44 C ATOM 477 CD LYS A 33 -4.724 -1.959 -3.043 1.00 0.61 C ATOM 478 CE LYS A 33 -5.170 -1.254 -4.328 1.00 0.69 C ATOM 479 NZ LYS A 33 -3.995 -0.610 -4.981 1.00 0.69 N ATOM 0 H LYS A 33 -1.912 1.077 -3.296 1.00 0.29 H new ATOM 0 HA LYS A 33 -3.149 0.973 -0.569 1.00 0.29 H new ATOM 0 HB2 LYS A 33 -2.390 -1.353 -2.406 1.00 0.36 H new ATOM 0 HB3 LYS A 33 -2.801 -1.538 -0.712 1.00 0.36 H new ATOM 0 HG2 LYS A 33 -5.059 -1.141 -1.071 1.00 0.44 H new ATOM 0 HG3 LYS A 33 -4.760 0.071 -2.301 1.00 0.44 H new ATOM 0 HD2 LYS A 33 -3.822 -2.542 -3.230 1.00 0.61 H new ATOM 0 HD3 LYS A 33 -5.493 -2.658 -2.714 1.00 0.61 H new ATOM 0 HE2 LYS A 33 -5.628 -1.972 -5.008 1.00 0.69 H new ATOM 0 HE3 LYS A 33 -5.927 -0.504 -4.099 1.00 0.69 H new ATOM 0 HZ1 LYS A 33 -4.269 0.326 -5.342 1.00 0.69 H new ATOM 0 HZ2 LYS A 33 -3.228 -0.503 -4.287 1.00 0.69 H new ATOM 0 HZ3 LYS A 33 -3.668 -1.204 -5.770 1.00 0.69 H new ATOM 493 N CYS A 34 -0.885 0.269 0.449 1.00 0.25 N ATOM 494 CA CYS A 34 0.492 0.222 1.012 1.00 0.27 C ATOM 495 C CYS A 34 1.003 -1.214 0.943 1.00 0.25 C ATOM 496 O CYS A 34 0.936 -1.946 1.907 1.00 0.33 O ATOM 497 CB CYS A 34 0.460 0.671 2.473 1.00 0.33 C ATOM 498 SG CYS A 34 0.269 2.468 2.549 1.00 0.41 S ATOM 0 H CYS A 34 -1.633 0.117 1.125 1.00 0.25 H new ATOM 0 HA CYS A 34 1.146 0.882 0.442 1.00 0.27 H new ATOM 0 HB2 CYS A 34 -0.364 0.185 2.996 1.00 0.33 H new ATOM 0 HB3 CYS A 34 1.379 0.371 2.977 1.00 0.33 H new ATOM 503 N CYS A 35 1.502 -1.630 -0.184 1.00 0.23 N ATOM 504 CA CYS A 35 2.000 -3.028 -0.294 1.00 0.24 C ATOM 505 C CYS A 35 3.488 -3.076 0.043 1.00 0.25 C ATOM 506 O CYS A 35 4.248 -2.205 -0.327 1.00 0.36 O ATOM 507 CB CYS A 35 1.786 -3.533 -1.720 1.00 0.31 C ATOM 508 SG CYS A 35 0.017 -3.533 -2.100 1.00 0.44 S ATOM 0 H CYS A 35 1.587 -1.067 -1.030 1.00 0.23 H new ATOM 0 HA CYS A 35 1.453 -3.660 0.405 1.00 0.24 H new ATOM 0 HB2 CYS A 35 2.321 -2.898 -2.426 1.00 0.31 H new ATOM 0 HB3 CYS A 35 2.192 -4.539 -1.826 1.00 0.31 H new ATOM 513 N ARG A 36 3.909 -4.099 0.735 1.00 0.28 N ATOM 514 CA ARG A 36 5.348 -4.224 1.090 1.00 0.31 C ATOM 515 C ARG A 36 5.949 -5.376 0.290 1.00 0.34 C ATOM 516 O ARG A 36 5.261 -6.309 -0.077 1.00 0.37 O ATOM 517 CB ARG A 36 5.488 -4.517 2.586 1.00 0.36 C ATOM 518 CG ARG A 36 6.281 -3.391 3.255 1.00 0.48 C ATOM 519 CD ARG A 36 7.343 -3.990 4.176 1.00 0.49 C ATOM 520 NE ARG A 36 6.685 -4.676 5.321 1.00 0.58 N ATOM 521 CZ ARG A 36 7.398 -5.040 6.356 1.00 0.66 C ATOM 522 NH1 ARG A 36 7.726 -4.156 7.267 1.00 0.78 N ATOM 523 NH2 ARG A 36 7.786 -6.286 6.475 1.00 0.83 N ATOM 0 H ARG A 36 3.314 -4.856 1.071 1.00 0.28 H new ATOM 0 HA ARG A 36 5.868 -3.294 0.859 1.00 0.31 H new ATOM 0 HB2 ARG A 36 4.503 -4.604 3.044 1.00 0.36 H new ATOM 0 HB3 ARG A 36 5.994 -5.471 2.735 1.00 0.36 H new ATOM 0 HG2 ARG A 36 6.753 -2.765 2.498 1.00 0.48 H new ATOM 0 HG3 ARG A 36 5.610 -2.749 3.826 1.00 0.48 H new ATOM 0 HD2 ARG A 36 7.961 -4.697 3.623 1.00 0.49 H new ATOM 0 HD3 ARG A 36 8.005 -3.205 4.542 1.00 0.49 H new ATOM 0 HE ARG A 36 5.682 -4.862 5.299 1.00 0.58 H new ATOM 0 HH11 ARG A 36 7.425 -3.186 7.168 1.00 0.78 H new ATOM 0 HH12 ARG A 36 8.282 -4.438 8.074 1.00 0.78 H new ATOM 0 HH21 ARG A 36 7.532 -6.970 5.762 1.00 0.83 H new ATOM 0 HH22 ARG A 36 8.342 -6.572 7.281 1.00 0.83 H new ATOM 537 N SER A 37 7.221 -5.323 0.014 1.00 0.47 N ATOM 538 CA SER A 37 7.856 -6.420 -0.763 1.00 0.56 C ATOM 539 C SER A 37 8.377 -7.503 0.188 1.00 0.58 C ATOM 540 O SER A 37 8.807 -8.557 -0.240 1.00 0.76 O ATOM 541 CB SER A 37 9.016 -5.849 -1.574 1.00 0.75 C ATOM 542 OG SER A 37 9.018 -4.433 -1.450 1.00 0.86 O ATOM 0 H SER A 37 7.847 -4.568 0.293 1.00 0.47 H new ATOM 0 HA SER A 37 7.119 -6.864 -1.433 1.00 0.56 H new ATOM 0 HB2 SER A 37 9.961 -6.259 -1.218 1.00 0.75 H new ATOM 0 HB3 SER A 37 8.919 -6.135 -2.621 1.00 0.75 H new ATOM 0 HG SER A 37 9.473 -4.178 -0.620 1.00 0.86 H new ATOM 548 N TRP A 38 8.348 -7.258 1.471 1.00 0.60 N ATOM 549 CA TRP A 38 8.844 -8.276 2.434 1.00 0.73 C ATOM 550 C TRP A 38 8.041 -8.160 3.726 1.00 0.68 C ATOM 551 O TRP A 38 8.290 -8.936 4.631 1.00 0.85 O ATOM 552 CB TRP A 38 10.325 -8.025 2.732 1.00 0.88 C ATOM 553 CG TRP A 38 10.470 -6.749 3.498 1.00 0.90 C ATOM 554 CD1 TRP A 38 10.644 -6.664 4.837 1.00 1.07 C ATOM 555 CD2 TRP A 38 10.457 -5.381 3.000 1.00 0.90 C ATOM 556 NE1 TRP A 38 10.736 -5.331 5.192 1.00 1.15 N ATOM 557 CE2 TRP A 38 10.627 -4.501 4.095 1.00 1.06 C ATOM 558 CE3 TRP A 38 10.314 -4.823 1.718 1.00 0.90 C ATOM 559 CZ2 TRP A 38 10.655 -3.116 3.922 1.00 1.19 C ATOM 560 CZ3 TRP A 38 10.342 -3.431 1.540 1.00 1.05 C ATOM 561 CH2 TRP A 38 10.511 -2.580 2.640 1.00 1.17 C ATOM 562 OXT TRP A 38 7.191 -7.288 3.790 1.00 0.57 O ATOM 0 H TRP A 38 8.002 -6.396 1.891 1.00 0.60 H new ATOM 0 HA TRP A 38 8.729 -9.273 2.009 1.00 0.73 H new ATOM 0 HB2 TRP A 38 10.737 -8.855 3.306 1.00 0.88 H new ATOM 0 HB3 TRP A 38 10.890 -7.969 1.801 1.00 0.88 H new ATOM 0 HD1 TRP A 38 10.702 -7.501 5.517 1.00 1.07 H new ATOM 0 HE1 TRP A 38 10.868 -5.001 6.148 1.00 1.15 H new ATOM 0 HE3 TRP A 38 10.182 -5.470 0.864 1.00 0.90 H new ATOM 0 HZ2 TRP A 38 10.787 -2.464 4.773 1.00 1.19 H new ATOM 0 HZ3 TRP A 38 10.233 -3.014 0.550 1.00 1.05 H new ATOM 0 HH2 TRP A 38 10.530 -1.510 2.497 1.00 1.17 H new TER 573 TRP A 38