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+ -112:sc= 0.0608 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0507 USER MOD Single : A 8 ASN : amide:sc= -0.327 K(o=-0.33,f=-3.5!) USER MOD Single : A 21 MET CE :methyl 148:sc= -0.179 (180deg=-1.8!) USER MOD Single : A 23 GLN : amide:sc= -0.837 K(o=-0.84,f=-1.9) USER MOD Single : A 26 THR OG1 : rot 100:sc= 0.954 USER MOD Single : A 33 LYS NZ :NH3+ -166:sc= 2.22 (180deg=1.49) USER MOD Single : A 37 SER OG : rot -70:sc= 0.361 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.183 13.821 -0.839 1.00 1.93 N ATOM 2 CA ALA A 1 1.895 13.648 0.613 1.00 1.41 C ATOM 3 C ALA A 1 3.196 13.385 1.362 1.00 1.40 C ATOM 4 O ALA A 1 4.142 12.879 0.799 1.00 1.74 O ATOM 5 CB ALA A 1 0.950 12.464 0.819 1.00 1.53 C ATOM 0 H1 ALA A 1 2.000 14.807 -1.114 1.00 1.93 H new ATOM 0 H2 ALA A 1 3.180 13.589 -1.025 1.00 1.93 H new ATOM 0 H3 ALA A 1 1.571 13.188 -1.392 1.00 1.93 H new ATOM 0 HA ALA A 1 1.427 14.556 0.993 1.00 1.41 H new ATOM 0 HB1 ALA A 1 0.744 12.344 1.883 1.00 1.53 H new ATOM 0 HB2 ALA A 1 0.016 12.647 0.287 1.00 1.53 H new ATOM 0 HB3 ALA A 1 1.415 11.556 0.434 1.00 1.53 H new ATOM 13 N PRO A 2 3.202 13.740 2.617 1.00 1.49 N ATOM 14 CA PRO A 2 4.378 13.562 3.486 1.00 1.80 C ATOM 15 C PRO A 2 4.502 12.104 3.939 1.00 1.28 C ATOM 16 O PRO A 2 3.704 11.617 4.716 1.00 1.32 O ATOM 17 CB PRO A 2 4.092 14.486 4.671 1.00 2.44 C ATOM 18 CG PRO A 2 2.560 14.707 4.695 1.00 2.45 C ATOM 19 CD PRO A 2 2.040 14.357 3.288 1.00 1.84 C ATOM 0 HA PRO A 2 5.318 13.798 2.987 1.00 1.80 H new ATOM 0 HB2 PRO A 2 4.434 14.038 5.604 1.00 2.44 H new ATOM 0 HB3 PRO A 2 4.619 15.434 4.560 1.00 2.44 H new ATOM 0 HG2 PRO A 2 2.090 14.076 5.449 1.00 2.45 H new ATOM 0 HG3 PRO A 2 2.322 15.740 4.950 1.00 2.45 H new ATOM 0 HD2 PRO A 2 1.196 13.669 3.335 1.00 1.84 H new ATOM 0 HD3 PRO A 2 1.699 15.245 2.757 1.00 1.84 H new ATOM 27 N LEU A 3 5.503 11.415 3.456 1.00 0.98 N ATOM 28 CA LEU A 3 5.709 9.988 3.846 1.00 0.62 C ATOM 29 C LEU A 3 4.441 9.185 3.579 1.00 0.63 C ATOM 30 O LEU A 3 3.762 8.758 4.495 1.00 0.66 O ATOM 31 CB LEU A 3 6.056 9.896 5.332 1.00 0.71 C ATOM 32 CG LEU A 3 7.366 10.637 5.603 1.00 0.96 C ATOM 33 CD1 LEU A 3 7.558 10.792 7.113 1.00 1.37 C ATOM 34 CD2 LEU A 3 8.531 9.834 5.016 1.00 1.39 C ATOM 0 H LEU A 3 6.193 11.784 2.802 1.00 0.98 H new ATOM 0 HA LEU A 3 6.529 9.581 3.254 1.00 0.62 H new ATOM 0 HB2 LEU A 3 5.253 10.327 5.930 1.00 0.71 H new ATOM 0 HB3 LEU A 3 6.150 8.852 5.629 1.00 0.71 H new ATOM 0 HG LEU A 3 7.334 11.623 5.140 1.00 0.96 H new ATOM 0 HD11 LEU A 3 8.491 11.320 7.309 1.00 1.37 H new ATOM 0 HD12 LEU A 3 6.726 11.360 7.529 1.00 1.37 H new ATOM 0 HD13 LEU A 3 7.594 9.807 7.578 1.00 1.37 H new ATOM 0 HD21 LEU A 3 9.467 10.359 5.207 1.00 1.39 H new ATOM 0 HD22 LEU A 3 8.565 8.849 5.482 1.00 1.39 H new ATOM 0 HD23 LEU A 3 8.391 9.722 3.941 1.00 1.39 H new ATOM 46 N SER A 4 4.122 8.957 2.336 1.00 0.82 N ATOM 47 CA SER A 4 2.907 8.163 2.026 1.00 0.94 C ATOM 48 C SER A 4 3.113 6.744 2.554 1.00 0.69 C ATOM 49 O SER A 4 3.833 5.955 1.974 1.00 0.74 O ATOM 50 CB SER A 4 2.683 8.130 0.513 1.00 1.29 C ATOM 51 OG SER A 4 3.156 9.345 -0.059 1.00 1.62 O ATOM 0 H SER A 4 4.649 9.285 1.527 1.00 0.82 H new ATOM 0 HA SER A 4 2.033 8.613 2.497 1.00 0.94 H new ATOM 0 HB2 SER A 4 3.206 7.280 0.075 1.00 1.29 H new ATOM 0 HB3 SER A 4 1.623 7.999 0.293 1.00 1.29 H new ATOM 0 HG SER A 4 3.016 9.326 -1.029 1.00 1.62 H new ATOM 57 N CYS A 5 2.503 6.424 3.662 1.00 0.57 N ATOM 58 CA CYS A 5 2.669 5.066 4.252 1.00 0.42 C ATOM 59 C CYS A 5 4.131 4.862 4.674 1.00 0.38 C ATOM 60 O CYS A 5 4.600 3.746 4.785 1.00 0.48 O ATOM 61 CB CYS A 5 2.277 4.001 3.226 1.00 0.51 C ATOM 62 SG CYS A 5 1.077 2.866 3.963 1.00 0.60 S ATOM 0 H CYS A 5 1.892 7.050 4.187 1.00 0.57 H new ATOM 0 HA CYS A 5 2.024 4.975 5.126 1.00 0.42 H new ATOM 0 HB2 CYS A 5 1.851 4.473 2.341 1.00 0.51 H new ATOM 0 HB3 CYS A 5 3.160 3.452 2.900 1.00 0.51 H new ATOM 67 N GLY A 6 4.853 5.925 4.919 1.00 0.39 N ATOM 68 CA GLY A 6 6.274 5.772 5.339 1.00 0.50 C ATOM 69 C GLY A 6 6.313 5.193 6.751 1.00 0.54 C ATOM 70 O GLY A 6 7.061 4.282 7.040 1.00 0.64 O ATOM 0 H GLY A 6 4.521 6.887 4.846 1.00 0.39 H new ATOM 0 HA2 GLY A 6 6.803 5.116 4.648 1.00 0.50 H new ATOM 0 HA3 GLY A 6 6.781 6.737 5.313 1.00 0.50 H new ATOM 74 N ARG A 7 5.497 5.709 7.632 1.00 0.60 N ATOM 75 CA ARG A 7 5.474 5.180 9.023 1.00 0.76 C ATOM 76 C ARG A 7 4.975 3.736 8.996 1.00 0.71 C ATOM 77 O ARG A 7 5.392 2.909 9.781 1.00 0.83 O ATOM 78 CB ARG A 7 4.527 6.026 9.879 1.00 0.92 C ATOM 79 CG ARG A 7 5.267 7.262 10.395 1.00 1.13 C ATOM 80 CD ARG A 7 5.086 8.423 9.413 1.00 0.99 C ATOM 81 NE ARG A 7 3.634 8.640 9.151 1.00 0.98 N ATOM 82 CZ ARG A 7 3.242 9.078 7.981 1.00 1.15 C ATOM 83 NH1 ARG A 7 3.506 10.312 7.626 1.00 1.52 N ATOM 84 NH2 ARG A 7 2.591 8.279 7.169 1.00 1.28 N ATOM 0 H ARG A 7 4.847 6.473 7.447 1.00 0.60 H new ATOM 0 HA ARG A 7 6.477 5.220 9.447 1.00 0.76 H new ATOM 0 HB2 ARG A 7 3.661 6.328 9.291 1.00 0.92 H new ATOM 0 HB3 ARG A 7 4.154 5.437 10.717 1.00 0.92 H new ATOM 0 HG2 ARG A 7 4.886 7.542 11.377 1.00 1.13 H new ATOM 0 HG3 ARG A 7 6.327 7.038 10.516 1.00 1.13 H new ATOM 0 HD2 ARG A 7 5.531 9.330 9.822 1.00 0.99 H new ATOM 0 HD3 ARG A 7 5.605 8.206 8.479 1.00 0.99 H new ATOM 0 HE ARG A 7 2.948 8.448 9.881 1.00 0.98 H new ATOM 0 HH11 ARG A 7 4.015 10.927 8.260 1.00 1.52 H new ATOM 0 HH12 ARG A 7 3.202 10.657 6.715 1.00 1.52 H new ATOM 0 HH21 ARG A 7 2.391 7.319 7.450 1.00 1.28 H new ATOM 0 HH22 ARG A 7 2.285 8.618 6.257 1.00 1.28 H new ATOM 98 N ASN A 8 4.086 3.426 8.092 1.00 0.60 N ATOM 99 CA ASN A 8 3.562 2.036 8.006 1.00 0.60 C ATOM 100 C ASN A 8 4.661 1.117 7.474 1.00 0.54 C ATOM 101 O ASN A 8 4.687 -0.063 7.762 1.00 0.60 O ATOM 102 CB ASN A 8 2.366 1.995 7.053 1.00 0.61 C ATOM 103 CG ASN A 8 1.319 3.018 7.497 1.00 0.72 C ATOM 104 OD1 ASN A 8 1.492 4.207 7.300 1.00 0.78 O ATOM 105 ND2 ASN A 8 0.232 2.607 8.091 1.00 0.94 N ATOM 0 H ASN A 8 3.700 4.078 7.409 1.00 0.60 H new ATOM 0 HA ASN A 8 3.248 1.704 8.996 1.00 0.60 H new ATOM 0 HB2 ASN A 8 2.692 2.211 6.036 1.00 0.61 H new ATOM 0 HB3 ASN A 8 1.931 0.996 7.043 1.00 0.61 H new ATOM 0 HD21 ASN A 8 -0.472 3.282 8.390 1.00 0.94 H new ATOM 0 HD22 ASN A 8 0.087 1.611 8.256 1.00 0.94 H new ATOM 112 N GLY A 9 5.566 1.643 6.697 1.00 0.53 N ATOM 113 CA GLY A 9 6.656 0.795 6.149 1.00 0.53 C ATOM 114 C GLY A 9 6.158 0.084 4.894 1.00 0.44 C ATOM 115 O GLY A 9 6.324 -1.108 4.738 1.00 0.52 O ATOM 0 H GLY A 9 5.596 2.624 6.419 1.00 0.53 H new ATOM 0 HA2 GLY A 9 7.526 1.408 5.913 1.00 0.53 H new ATOM 0 HA3 GLY A 9 6.973 0.065 6.893 1.00 0.53 H new ATOM 119 N GLY A 10 5.548 0.802 3.995 1.00 0.41 N ATOM 120 CA GLY A 10 5.042 0.163 2.752 1.00 0.40 C ATOM 121 C GLY A 10 4.978 1.208 1.642 1.00 0.41 C ATOM 122 O GLY A 10 4.910 2.393 1.901 1.00 0.51 O ATOM 0 H GLY A 10 5.378 1.805 4.068 1.00 0.41 H new ATOM 0 HA2 GLY A 10 5.696 -0.658 2.458 1.00 0.40 H new ATOM 0 HA3 GLY A 10 4.054 -0.263 2.924 1.00 0.40 H new ATOM 126 N VAL A 11 5.000 0.785 0.411 1.00 0.42 N ATOM 127 CA VAL A 11 4.942 1.764 -0.707 1.00 0.49 C ATOM 128 C VAL A 11 3.490 1.943 -1.151 1.00 0.43 C ATOM 129 O VAL A 11 2.682 1.043 -1.042 1.00 0.45 O ATOM 130 CB VAL A 11 5.784 1.257 -1.882 1.00 0.60 C ATOM 131 CG1 VAL A 11 7.246 1.152 -1.447 1.00 0.74 C ATOM 132 CG2 VAL A 11 5.283 -0.123 -2.320 1.00 0.62 C ATOM 0 H VAL A 11 5.056 -0.194 0.131 1.00 0.42 H new ATOM 0 HA VAL A 11 5.339 2.722 -0.371 1.00 0.49 H new ATOM 0 HB VAL A 11 5.697 1.953 -2.716 1.00 0.60 H new ATOM 0 HG11 VAL A 11 7.849 0.791 -2.281 1.00 0.74 H new ATOM 0 HG12 VAL A 11 7.605 2.134 -1.138 1.00 0.74 H new ATOM 0 HG13 VAL A 11 7.328 0.456 -0.612 1.00 0.74 H new ATOM 0 HG21 VAL A 11 5.885 -0.480 -3.156 1.00 0.62 H new ATOM 0 HG22 VAL A 11 5.367 -0.822 -1.488 1.00 0.62 H new ATOM 0 HG23 VAL A 11 4.240 -0.050 -2.628 1.00 0.62 H new ATOM 142 N CYS A 12 3.155 3.100 -1.647 1.00 0.44 N ATOM 143 CA CYS A 12 1.759 3.345 -2.097 1.00 0.41 C ATOM 144 C CYS A 12 1.617 2.928 -3.561 1.00 0.38 C ATOM 145 O CYS A 12 2.016 3.641 -4.460 1.00 0.50 O ATOM 146 CB CYS A 12 1.438 4.834 -1.957 1.00 0.50 C ATOM 147 SG CYS A 12 1.156 5.228 -0.214 1.00 0.58 S ATOM 0 H CYS A 12 3.791 3.889 -1.760 1.00 0.44 H new ATOM 0 HA CYS A 12 1.069 2.764 -1.486 1.00 0.41 H new ATOM 0 HB2 CYS A 12 2.261 5.433 -2.348 1.00 0.50 H new ATOM 0 HB3 CYS A 12 0.555 5.084 -2.545 1.00 0.50 H new ATOM 152 N ILE A 13 1.053 1.779 -3.807 1.00 0.33 N ATOM 153 CA ILE A 13 0.886 1.316 -5.210 1.00 0.34 C ATOM 154 C ILE A 13 -0.555 1.571 -5.660 1.00 0.32 C ATOM 155 O ILE A 13 -1.487 1.081 -5.053 1.00 0.30 O ATOM 156 CB ILE A 13 1.181 -0.184 -5.283 1.00 0.35 C ATOM 157 CG1 ILE A 13 2.496 -0.480 -4.558 1.00 0.51 C ATOM 158 CG2 ILE A 13 1.300 -0.613 -6.746 1.00 0.50 C ATOM 159 CD1 ILE A 13 2.850 -1.958 -4.725 1.00 0.48 C ATOM 0 H ILE A 13 0.700 1.140 -3.095 1.00 0.33 H new ATOM 0 HA ILE A 13 1.573 1.858 -5.860 1.00 0.34 H new ATOM 0 HB ILE A 13 0.370 -0.736 -4.808 1.00 0.35 H new ATOM 0 HG12 ILE A 13 3.294 0.144 -4.961 1.00 0.51 H new ATOM 0 HG13 ILE A 13 2.403 -0.235 -3.500 1.00 0.51 H new ATOM 0 HG21 ILE A 13 1.510 -1.681 -6.796 1.00 0.50 H new ATOM 0 HG22 ILE A 13 0.364 -0.403 -7.264 1.00 0.50 H new ATOM 0 HG23 ILE A 13 2.110 -0.061 -7.222 1.00 0.50 H new ATOM 0 HD11 ILE A 13 3.787 -2.168 -4.209 1.00 0.48 H new ATOM 0 HD12 ILE A 13 2.056 -2.573 -4.301 1.00 0.48 H new ATOM 0 HD13 ILE A 13 2.960 -2.188 -5.785 1.00 0.48 H new ATOM 171 N PRO A 14 -0.697 2.324 -6.722 1.00 0.38 N ATOM 172 CA PRO A 14 -2.016 2.662 -7.293 1.00 0.40 C ATOM 173 C PRO A 14 -2.552 1.512 -8.154 1.00 0.40 C ATOM 174 O PRO A 14 -3.263 1.727 -9.114 1.00 0.53 O ATOM 175 CB PRO A 14 -1.723 3.885 -8.165 1.00 0.50 C ATOM 176 CG PRO A 14 -0.211 3.833 -8.498 1.00 0.54 C ATOM 177 CD PRO A 14 0.443 2.918 -7.445 1.00 0.46 C ATOM 0 HA PRO A 14 -2.771 2.847 -6.529 1.00 0.40 H new ATOM 0 HB2 PRO A 14 -2.322 3.865 -9.075 1.00 0.50 H new ATOM 0 HB3 PRO A 14 -1.973 4.806 -7.639 1.00 0.50 H new ATOM 0 HG2 PRO A 14 -0.049 3.444 -9.503 1.00 0.54 H new ATOM 0 HG3 PRO A 14 0.226 4.831 -8.469 1.00 0.54 H new ATOM 0 HD2 PRO A 14 1.061 2.151 -7.913 1.00 0.46 H new ATOM 0 HD3 PRO A 14 1.090 3.483 -6.773 1.00 0.46 H new ATOM 185 N ILE A 15 -2.222 0.297 -7.821 1.00 0.36 N ATOM 186 CA ILE A 15 -2.710 -0.859 -8.614 1.00 0.39 C ATOM 187 C ILE A 15 -2.932 -2.033 -7.659 1.00 0.33 C ATOM 188 O ILE A 15 -3.171 -1.839 -6.483 1.00 0.33 O ATOM 189 CB ILE A 15 -1.666 -1.237 -9.674 1.00 0.47 C ATOM 190 CG1 ILE A 15 -0.636 -0.110 -9.811 1.00 0.57 C ATOM 191 CG2 ILE A 15 -2.358 -1.449 -11.021 1.00 0.64 C ATOM 192 CD1 ILE A 15 0.404 -0.497 -10.861 1.00 0.75 C ATOM 0 H ILE A 15 -1.630 0.055 -7.026 1.00 0.36 H new ATOM 0 HA ILE A 15 -3.642 -0.605 -9.119 1.00 0.39 H new ATOM 0 HB ILE A 15 -1.164 -2.155 -9.369 1.00 0.47 H new ATOM 0 HG12 ILE A 15 -1.132 0.817 -10.099 1.00 0.57 H new ATOM 0 HG13 ILE A 15 -0.150 0.072 -8.852 1.00 0.57 H new ATOM 0 HG21 ILE A 15 -1.616 -1.717 -11.773 1.00 0.64 H new ATOM 0 HG22 ILE A 15 -3.090 -2.251 -10.931 1.00 0.64 H new ATOM 0 HG23 ILE A 15 -2.862 -0.530 -11.320 1.00 0.64 H new ATOM 0 HD11 ILE A 15 1.137 0.304 -10.959 1.00 0.75 H new ATOM 0 HD12 ILE A 15 0.907 -1.414 -10.554 1.00 0.75 H new ATOM 0 HD13 ILE A 15 -0.089 -0.657 -11.820 1.00 0.75 H new ATOM 204 N ARG A 16 -2.854 -3.242 -8.138 1.00 0.34 N ATOM 205 CA ARG A 16 -3.059 -4.403 -7.229 1.00 0.34 C ATOM 206 C ARG A 16 -1.713 -4.808 -6.629 1.00 0.30 C ATOM 207 O ARG A 16 -0.689 -4.747 -7.281 1.00 0.37 O ATOM 208 CB ARG A 16 -3.663 -5.580 -8.004 1.00 0.44 C ATOM 209 CG ARG A 16 -2.874 -5.821 -9.295 1.00 0.50 C ATOM 210 CD ARG A 16 -2.561 -7.313 -9.427 1.00 0.59 C ATOM 211 NE ARG A 16 -1.434 -7.667 -8.524 1.00 0.54 N ATOM 212 CZ ARG A 16 -0.257 -7.925 -9.028 1.00 1.03 C ATOM 213 NH1 ARG A 16 0.550 -6.943 -9.329 1.00 1.70 N ATOM 214 NH2 ARG A 16 0.105 -9.167 -9.235 1.00 1.68 N ATOM 0 H ARG A 16 -2.659 -3.476 -9.111 1.00 0.34 H new ATOM 0 HA ARG A 16 -3.748 -4.124 -6.431 1.00 0.34 H new ATOM 0 HB2 ARG A 16 -3.648 -6.478 -7.386 1.00 0.44 H new ATOM 0 HB3 ARG A 16 -4.707 -5.373 -8.240 1.00 0.44 H new ATOM 0 HG2 ARG A 16 -3.450 -5.481 -10.156 1.00 0.50 H new ATOM 0 HG3 ARG A 16 -1.950 -5.244 -9.283 1.00 0.50 H new ATOM 0 HD2 ARG A 16 -3.442 -7.904 -9.175 1.00 0.59 H new ATOM 0 HD3 ARG A 16 -2.302 -7.551 -10.459 1.00 0.59 H new ATOM 0 HE ARG A 16 -1.579 -7.708 -7.515 1.00 0.54 H new ATOM 0 HH11 ARG A 16 0.260 -5.978 -9.170 1.00 1.70 H new ATOM 0 HH12 ARG A 16 1.470 -7.141 -9.723 1.00 1.70 H new ATOM 0 HH21 ARG A 16 -0.532 -9.929 -9.003 1.00 1.68 H new ATOM 0 HH22 ARG A 16 1.024 -9.372 -9.628 1.00 1.68 H new ATOM 228 N CYS A 17 -1.707 -5.206 -5.387 1.00 0.35 N ATOM 229 CA CYS A 17 -0.429 -5.599 -4.731 1.00 0.33 C ATOM 230 C CYS A 17 0.164 -6.819 -5.438 1.00 0.35 C ATOM 231 O CYS A 17 -0.485 -7.839 -5.563 1.00 0.45 O ATOM 232 CB CYS A 17 -0.689 -5.944 -3.263 1.00 0.42 C ATOM 233 SG CYS A 17 0.791 -5.579 -2.285 1.00 0.48 S ATOM 0 H CYS A 17 -2.536 -5.276 -4.796 1.00 0.35 H new ATOM 0 HA CYS A 17 0.273 -4.767 -4.793 1.00 0.33 H new ATOM 0 HB2 CYS A 17 -1.536 -5.370 -2.888 1.00 0.42 H new ATOM 0 HB3 CYS A 17 -0.951 -6.998 -3.167 1.00 0.42 H new ATOM 238 N PRO A 18 1.385 -6.674 -5.881 1.00 0.43 N ATOM 239 CA PRO A 18 2.108 -7.745 -6.578 1.00 0.55 C ATOM 240 C PRO A 18 2.694 -8.735 -5.570 1.00 0.47 C ATOM 241 O PRO A 18 3.500 -8.374 -4.736 1.00 0.49 O ATOM 242 CB PRO A 18 3.229 -7.004 -7.310 1.00 0.73 C ATOM 243 CG PRO A 18 3.435 -5.668 -6.553 1.00 0.73 C ATOM 244 CD PRO A 18 2.153 -5.423 -5.734 1.00 0.55 C ATOM 0 HA PRO A 18 1.471 -8.324 -7.247 1.00 0.55 H new ATOM 0 HB2 PRO A 18 4.146 -7.593 -7.315 1.00 0.73 H new ATOM 0 HB3 PRO A 18 2.961 -6.824 -8.351 1.00 0.73 H new ATOM 0 HG2 PRO A 18 4.307 -5.723 -5.901 1.00 0.73 H new ATOM 0 HG3 PRO A 18 3.611 -4.850 -7.252 1.00 0.73 H new ATOM 0 HD2 PRO A 18 2.382 -5.217 -4.688 1.00 0.55 H new ATOM 0 HD3 PRO A 18 1.596 -4.567 -6.113 1.00 0.55 H new ATOM 252 N VAL A 19 2.306 -9.975 -5.642 1.00 0.53 N ATOM 253 CA VAL A 19 2.855 -10.976 -4.691 1.00 0.52 C ATOM 254 C VAL A 19 4.351 -11.144 -4.964 1.00 0.52 C ATOM 255 O VAL A 19 4.821 -10.813 -6.035 1.00 0.56 O ATOM 256 CB VAL A 19 2.139 -12.316 -4.888 1.00 0.66 C ATOM 257 CG1 VAL A 19 0.649 -12.145 -4.586 1.00 0.76 C ATOM 258 CG2 VAL A 19 2.316 -12.786 -6.334 1.00 0.81 C ATOM 0 H VAL A 19 1.633 -10.338 -6.317 1.00 0.53 H new ATOM 0 HA VAL A 19 2.702 -10.639 -3.666 1.00 0.52 H new ATOM 0 HB VAL A 19 2.566 -13.058 -4.213 1.00 0.66 H new ATOM 0 HG11 VAL A 19 0.138 -13.098 -4.726 1.00 0.76 H new ATOM 0 HG12 VAL A 19 0.522 -11.813 -3.556 1.00 0.76 H new ATOM 0 HG13 VAL A 19 0.224 -11.403 -5.261 1.00 0.76 H new ATOM 0 HG21 VAL A 19 1.806 -13.739 -6.472 1.00 0.81 H new ATOM 0 HG22 VAL A 19 1.891 -12.046 -7.012 1.00 0.81 H new ATOM 0 HG23 VAL A 19 3.377 -12.908 -6.550 1.00 0.81 H new ATOM 268 N PRO A 20 5.059 -11.655 -3.992 1.00 0.52 N ATOM 269 CA PRO A 20 4.490 -12.057 -2.690 1.00 0.53 C ATOM 270 C PRO A 20 4.310 -10.850 -1.754 1.00 0.45 C ATOM 271 O PRO A 20 3.996 -11.011 -0.591 1.00 0.52 O ATOM 272 CB PRO A 20 5.542 -13.013 -2.125 1.00 0.64 C ATOM 273 CG PRO A 20 6.875 -12.664 -2.830 1.00 0.64 C ATOM 274 CD PRO A 20 6.509 -11.892 -4.114 1.00 0.58 C ATOM 0 HA PRO A 20 3.501 -12.504 -2.790 1.00 0.53 H new ATOM 0 HB2 PRO A 20 5.632 -12.897 -1.045 1.00 0.64 H new ATOM 0 HB3 PRO A 20 5.264 -14.050 -2.312 1.00 0.64 H new ATOM 0 HG2 PRO A 20 7.509 -12.059 -2.182 1.00 0.64 H new ATOM 0 HG3 PRO A 20 7.435 -13.568 -3.069 1.00 0.64 H new ATOM 0 HD2 PRO A 20 7.061 -10.955 -4.186 1.00 0.58 H new ATOM 0 HD3 PRO A 20 6.744 -12.470 -5.007 1.00 0.58 H new ATOM 282 N MET A 21 4.503 -9.651 -2.238 1.00 0.39 N ATOM 283 CA MET A 21 4.335 -8.461 -1.358 1.00 0.36 C ATOM 284 C MET A 21 2.895 -8.423 -0.848 1.00 0.35 C ATOM 285 O MET A 21 1.959 -8.611 -1.598 1.00 0.45 O ATOM 286 CB MET A 21 4.629 -7.190 -2.155 1.00 0.39 C ATOM 287 CG MET A 21 4.746 -6.008 -1.195 1.00 0.46 C ATOM 288 SD MET A 21 6.182 -4.999 -1.642 1.00 0.72 S ATOM 289 CE MET A 21 5.794 -4.815 -3.399 1.00 1.13 C ATOM 0 H MET A 21 4.769 -9.446 -3.201 1.00 0.39 H new ATOM 0 HA MET A 21 5.024 -8.523 -0.516 1.00 0.36 H new ATOM 0 HB2 MET A 21 5.554 -7.307 -2.720 1.00 0.39 H new ATOM 0 HB3 MET A 21 3.834 -7.009 -2.878 1.00 0.39 H new ATOM 0 HG2 MET A 21 3.839 -5.405 -1.234 1.00 0.46 H new ATOM 0 HG3 MET A 21 4.846 -6.367 -0.171 1.00 0.46 H new ATOM 0 HE1 MET A 21 6.153 -3.848 -3.752 1.00 1.13 H new ATOM 0 HE2 MET A 21 6.280 -5.610 -3.964 1.00 1.13 H new ATOM 0 HE3 MET A 21 4.715 -4.875 -3.542 1.00 1.13 H new ATOM 299 N ARG A 22 2.706 -8.193 0.424 1.00 0.31 N ATOM 300 CA ARG A 22 1.321 -8.159 0.971 1.00 0.35 C ATOM 301 C ARG A 22 0.872 -6.712 1.170 1.00 0.31 C ATOM 302 O ARG A 22 1.669 -5.795 1.164 1.00 0.33 O ATOM 303 CB ARG A 22 1.282 -8.893 2.314 1.00 0.41 C ATOM 304 CG ARG A 22 1.810 -7.978 3.420 1.00 0.45 C ATOM 305 CD ARG A 22 2.228 -8.824 4.625 1.00 0.60 C ATOM 306 NE ARG A 22 3.640 -9.268 4.457 1.00 0.80 N ATOM 307 CZ ARG A 22 4.586 -8.723 5.180 1.00 0.65 C ATOM 308 NH1 ARG A 22 4.671 -7.421 5.255 1.00 1.17 N ATOM 309 NH2 ARG A 22 5.436 -9.477 5.832 1.00 0.83 N ATOM 0 H ARG A 22 3.448 -8.028 1.104 1.00 0.31 H new ATOM 0 HA ARG A 22 0.649 -8.649 0.266 1.00 0.35 H new ATOM 0 HB2 ARG A 22 0.261 -9.201 2.541 1.00 0.41 H new ATOM 0 HB3 ARG A 22 1.885 -9.800 2.261 1.00 0.41 H new ATOM 0 HG2 ARG A 22 2.660 -7.401 3.055 1.00 0.45 H new ATOM 0 HG3 ARG A 22 1.041 -7.263 3.713 1.00 0.45 H new ATOM 0 HD2 ARG A 22 2.125 -8.245 5.542 1.00 0.60 H new ATOM 0 HD3 ARG A 22 1.573 -9.690 4.719 1.00 0.60 H new ATOM 0 HE ARG A 22 3.870 -9.995 3.780 1.00 0.80 H new ATOM 0 HH11 ARG A 22 4.003 -6.837 4.752 1.00 1.17 H new ATOM 0 HH12 ARG A 22 5.405 -6.989 5.816 1.00 1.17 H new ATOM 0 HH21 ARG A 22 5.363 -10.493 5.778 1.00 0.83 H new ATOM 0 HH22 ARG A 22 6.171 -9.048 6.394 1.00 0.83 H new ATOM 323 N GLN A 23 -0.405 -6.509 1.351 1.00 0.34 N ATOM 324 CA GLN A 23 -0.926 -5.131 1.557 1.00 0.33 C ATOM 325 C GLN A 23 -0.811 -4.767 3.036 1.00 0.31 C ATOM 326 O GLN A 23 -0.856 -5.623 3.897 1.00 0.37 O ATOM 327 CB GLN A 23 -2.394 -5.077 1.133 1.00 0.37 C ATOM 328 CG GLN A 23 -2.644 -3.826 0.290 1.00 0.76 C ATOM 329 CD GLN A 23 -4.149 -3.650 0.091 1.00 1.52 C ATOM 330 OE1 GLN A 23 -4.704 -2.625 0.438 1.00 2.12 O ATOM 331 NE2 GLN A 23 -4.838 -4.617 -0.453 1.00 1.93 N ATOM 0 H GLN A 23 -1.112 -7.244 1.365 1.00 0.34 H new ATOM 0 HA GLN A 23 -0.348 -4.426 0.960 1.00 0.33 H new ATOM 0 HB2 GLN A 23 -2.650 -5.969 0.561 1.00 0.37 H new ATOM 0 HB3 GLN A 23 -3.036 -5.068 2.014 1.00 0.37 H new ATOM 0 HG2 GLN A 23 -2.225 -2.950 0.784 1.00 0.76 H new ATOM 0 HG3 GLN A 23 -2.145 -3.917 -0.675 1.00 0.76 H new ATOM 0 HE21 GLN A 23 -4.370 -5.476 -0.743 1.00 1.93 H new ATOM 0 HE22 GLN A 23 -5.844 -4.513 -0.588 1.00 1.93 H new ATOM 340 N ILE A 24 -0.665 -3.506 3.333 1.00 0.30 N ATOM 341 CA ILE A 24 -0.545 -3.081 4.753 1.00 0.34 C ATOM 342 C ILE A 24 -1.154 -1.686 4.922 1.00 0.38 C ATOM 343 O ILE A 24 -0.586 -0.825 5.565 1.00 0.55 O ATOM 344 CB ILE A 24 0.933 -3.043 5.146 1.00 0.36 C ATOM 345 CG1 ILE A 24 1.722 -2.245 4.103 1.00 0.37 C ATOM 346 CG2 ILE A 24 1.479 -4.469 5.207 1.00 0.42 C ATOM 347 CD1 ILE A 24 2.395 -1.049 4.778 1.00 0.42 C ATOM 0 H ILE A 24 -0.624 -2.750 2.650 1.00 0.30 H new ATOM 0 HA ILE A 24 -1.075 -3.787 5.392 1.00 0.34 H new ATOM 0 HB ILE A 24 1.035 -2.568 6.122 1.00 0.36 H new ATOM 0 HG12 ILE A 24 2.473 -2.881 3.634 1.00 0.37 H new ATOM 0 HG13 ILE A 24 1.056 -1.902 3.312 1.00 0.37 H new ATOM 0 HG21 ILE A 24 2.532 -4.444 5.487 1.00 0.42 H new ATOM 0 HG22 ILE A 24 0.920 -5.041 5.948 1.00 0.42 H new ATOM 0 HG23 ILE A 24 1.375 -4.941 4.230 1.00 0.42 H new ATOM 0 HD11 ILE A 24 2.956 -0.481 4.036 1.00 0.42 H new ATOM 0 HD12 ILE A 24 1.635 -0.409 5.226 1.00 0.42 H new ATOM 0 HD13 ILE A 24 3.074 -1.403 5.554 1.00 0.42 H new ATOM 359 N GLY A 25 -2.298 -1.452 4.349 1.00 0.36 N ATOM 360 CA GLY A 25 -2.934 -0.112 4.479 1.00 0.41 C ATOM 361 C GLY A 25 -3.273 0.418 3.089 1.00 0.35 C ATOM 362 O GLY A 25 -3.112 -0.269 2.101 1.00 0.35 O ATOM 0 H GLY A 25 -2.822 -2.130 3.796 1.00 0.36 H new ATOM 0 HA2 GLY A 25 -3.837 -0.182 5.085 1.00 0.41 H new ATOM 0 HA3 GLY A 25 -2.260 0.576 4.989 1.00 0.41 H new ATOM 366 N THR A 26 -3.741 1.631 3.001 1.00 0.42 N ATOM 367 CA THR A 26 -4.089 2.192 1.671 1.00 0.45 C ATOM 368 C THR A 26 -3.613 3.643 1.591 1.00 0.43 C ATOM 369 O THR A 26 -3.260 4.245 2.587 1.00 0.50 O ATOM 370 CB THR A 26 -5.606 2.124 1.480 1.00 0.55 C ATOM 371 OG1 THR A 26 -6.252 2.692 2.614 1.00 0.60 O ATOM 372 CG2 THR A 26 -6.035 0.663 1.327 1.00 0.69 C ATOM 0 H THR A 26 -3.897 2.256 3.792 1.00 0.42 H new ATOM 0 HA THR A 26 -3.601 1.616 0.885 1.00 0.45 H new ATOM 0 HB THR A 26 -5.886 2.681 0.586 1.00 0.55 H new ATOM 0 HG1 THR A 26 -6.528 3.609 2.408 1.00 0.60 H new ATOM 0 HG21 THR A 26 -7.115 0.613 1.191 1.00 0.69 H new ATOM 0 HG22 THR A 26 -5.540 0.227 0.459 1.00 0.69 H new ATOM 0 HG23 THR A 26 -5.756 0.106 2.222 1.00 0.69 H new ATOM 380 N CYS A 27 -3.594 4.211 0.417 1.00 0.47 N ATOM 381 CA CYS A 27 -3.133 5.618 0.281 1.00 0.49 C ATOM 382 C CYS A 27 -4.189 6.439 -0.460 1.00 0.50 C ATOM 383 O CYS A 27 -4.807 5.972 -1.402 1.00 0.48 O ATOM 384 CB CYS A 27 -1.824 5.653 -0.508 1.00 0.54 C ATOM 385 SG CYS A 27 -0.665 4.448 0.182 1.00 0.52 S ATOM 0 H CYS A 27 -3.878 3.760 -0.453 1.00 0.47 H new ATOM 0 HA CYS A 27 -2.975 6.040 1.274 1.00 0.49 H new ATOM 0 HB2 CYS A 27 -2.015 5.429 -1.558 1.00 0.54 H new ATOM 0 HB3 CYS A 27 -1.391 6.653 -0.469 1.00 0.54 H new ATOM 390 N PHE A 28 -4.387 7.665 -0.042 1.00 0.59 N ATOM 391 CA PHE A 28 -5.387 8.550 -0.708 1.00 0.65 C ATOM 392 C PHE A 28 -6.760 7.880 -0.709 1.00 0.68 C ATOM 393 O PHE A 28 -7.515 8.001 -1.651 1.00 0.73 O ATOM 394 CB PHE A 28 -4.951 8.824 -2.149 1.00 0.60 C ATOM 395 CG PHE A 28 -3.451 8.996 -2.195 1.00 0.61 C ATOM 396 CD1 PHE A 28 -2.847 10.067 -1.525 1.00 0.83 C ATOM 397 CD2 PHE A 28 -2.664 8.081 -2.903 1.00 0.55 C ATOM 398 CE1 PHE A 28 -1.457 10.223 -1.565 1.00 0.96 C ATOM 399 CE2 PHE A 28 -1.274 8.236 -2.942 1.00 0.65 C ATOM 400 CZ PHE A 28 -0.671 9.307 -2.273 1.00 0.84 C ATOM 0 H PHE A 28 -3.892 8.093 0.741 1.00 0.59 H new ATOM 0 HA PHE A 28 -5.449 9.491 -0.161 1.00 0.65 H new ATOM 0 HB2 PHE A 28 -5.254 8.000 -2.795 1.00 0.60 H new ATOM 0 HB3 PHE A 28 -5.443 9.721 -2.525 1.00 0.60 H new ATOM 0 HD1 PHE A 28 -3.454 10.773 -0.977 1.00 0.83 H new ATOM 0 HD2 PHE A 28 -3.130 7.255 -3.420 1.00 0.55 H new ATOM 0 HE1 PHE A 28 -0.991 11.050 -1.050 1.00 0.96 H new ATOM 0 HE2 PHE A 28 -0.667 7.529 -3.488 1.00 0.65 H new ATOM 0 HZ PHE A 28 0.402 9.427 -2.303 1.00 0.84 H new ATOM 410 N GLY A 29 -7.094 7.175 0.335 1.00 0.73 N ATOM 411 CA GLY A 29 -8.420 6.503 0.378 1.00 0.81 C ATOM 412 C GLY A 29 -8.260 5.056 -0.080 1.00 0.75 C ATOM 413 O GLY A 29 -7.388 4.346 0.379 1.00 0.71 O ATOM 0 H GLY A 29 -6.507 7.036 1.158 1.00 0.73 H new ATOM 0 HA2 GLY A 29 -8.825 6.535 1.389 1.00 0.81 H new ATOM 0 HA3 GLY A 29 -9.128 7.025 -0.266 1.00 0.81 H new ATOM 417 N ARG A 30 -9.094 4.607 -0.980 1.00 0.76 N ATOM 418 CA ARG A 30 -8.982 3.201 -1.455 1.00 0.73 C ATOM 419 C ARG A 30 -8.433 3.079 -2.903 1.00 0.67 C ATOM 420 O ARG A 30 -8.414 1.981 -3.422 1.00 0.68 O ATOM 421 CB ARG A 30 -10.370 2.555 -1.402 1.00 0.87 C ATOM 422 CG ARG A 30 -10.262 1.117 -0.881 1.00 0.90 C ATOM 423 CD ARG A 30 -9.463 1.084 0.427 1.00 0.93 C ATOM 424 NE ARG A 30 -10.028 2.064 1.398 1.00 1.05 N ATOM 425 CZ ARG A 30 -9.945 1.824 2.681 1.00 1.05 C ATOM 426 NH1 ARG A 30 -8.815 2.027 3.310 1.00 1.18 N ATOM 427 NH2 ARG A 30 -10.991 1.372 3.329 1.00 1.20 N ATOM 0 H ARG A 30 -9.845 5.152 -1.404 1.00 0.76 H new ATOM 0 HA ARG A 30 -8.271 2.698 -0.800 1.00 0.73 H new ATOM 0 HB2 ARG A 30 -11.026 3.137 -0.754 1.00 0.87 H new ATOM 0 HB3 ARG A 30 -10.819 2.558 -2.395 1.00 0.87 H new ATOM 0 HG2 ARG A 30 -11.258 0.707 -0.717 1.00 0.90 H new ATOM 0 HG3 ARG A 30 -9.777 0.488 -1.627 1.00 0.90 H new ATOM 0 HD2 ARG A 30 -9.490 0.081 0.853 1.00 0.93 H new ATOM 0 HD3 ARG A 30 -8.417 1.318 0.229 1.00 0.93 H new ATOM 0 HE ARG A 30 -10.477 2.917 1.064 1.00 1.05 H new ATOM 0 HH11 ARG A 30 -8.002 2.372 2.800 1.00 1.18 H new ATOM 0 HH12 ARG A 30 -8.748 1.841 4.311 1.00 1.18 H new ATOM 0 HH21 ARG A 30 -11.867 1.208 2.833 1.00 1.20 H new ATOM 0 HH22 ARG A 30 -10.929 1.184 4.330 1.00 1.20 H new ATOM 441 N PRO A 31 -7.989 4.155 -3.541 1.00 0.66 N ATOM 442 CA PRO A 31 -7.456 4.048 -4.911 1.00 0.65 C ATOM 443 C PRO A 31 -6.047 3.460 -4.873 1.00 0.51 C ATOM 444 O PRO A 31 -5.716 2.565 -5.626 1.00 0.60 O ATOM 445 CB PRO A 31 -7.432 5.490 -5.418 1.00 0.71 C ATOM 446 CG PRO A 31 -7.408 6.387 -4.163 1.00 0.71 C ATOM 447 CD PRO A 31 -7.959 5.534 -3.005 1.00 0.72 C ATOM 0 HA PRO A 31 -8.050 3.398 -5.553 1.00 0.65 H new ATOM 0 HB2 PRO A 31 -6.556 5.669 -6.041 1.00 0.71 H new ATOM 0 HB3 PRO A 31 -8.308 5.702 -6.031 1.00 0.71 H new ATOM 0 HG2 PRO A 31 -6.395 6.725 -3.947 1.00 0.71 H new ATOM 0 HG3 PRO A 31 -8.017 7.279 -4.312 1.00 0.71 H new ATOM 0 HD2 PRO A 31 -7.322 5.603 -2.123 1.00 0.72 H new ATOM 0 HD3 PRO A 31 -8.954 5.865 -2.706 1.00 0.72 H new ATOM 455 N VAL A 32 -5.214 3.945 -3.996 1.00 0.39 N ATOM 456 CA VAL A 32 -3.837 3.403 -3.909 1.00 0.30 C ATOM 457 C VAL A 32 -3.750 2.512 -2.673 1.00 0.26 C ATOM 458 O VAL A 32 -4.442 2.727 -1.699 1.00 0.34 O ATOM 459 CB VAL A 32 -2.849 4.564 -3.802 1.00 0.34 C ATOM 460 CG1 VAL A 32 -1.439 4.027 -3.559 1.00 0.42 C ATOM 461 CG2 VAL A 32 -2.869 5.356 -5.109 1.00 0.42 C ATOM 0 H VAL A 32 -5.430 4.693 -3.337 1.00 0.39 H new ATOM 0 HA VAL A 32 -3.594 2.818 -4.796 1.00 0.30 H new ATOM 0 HB VAL A 32 -3.135 5.208 -2.970 1.00 0.34 H new ATOM 0 HG11 VAL A 32 -0.740 4.860 -3.484 1.00 0.42 H new ATOM 0 HG12 VAL A 32 -1.422 3.455 -2.631 1.00 0.42 H new ATOM 0 HG13 VAL A 32 -1.147 3.382 -4.388 1.00 0.42 H new ATOM 0 HG21 VAL A 32 -2.167 6.187 -5.042 1.00 0.42 H new ATOM 0 HG22 VAL A 32 -2.582 4.704 -5.934 1.00 0.42 H new ATOM 0 HG23 VAL A 32 -3.873 5.743 -5.285 1.00 0.42 H new ATOM 471 N LYS A 33 -2.925 1.504 -2.703 1.00 0.29 N ATOM 472 CA LYS A 33 -2.825 0.604 -1.525 1.00 0.34 C ATOM 473 C LYS A 33 -1.379 0.547 -1.038 1.00 0.34 C ATOM 474 O LYS A 33 -0.451 0.757 -1.792 1.00 0.40 O ATOM 475 CB LYS A 33 -3.289 -0.798 -1.920 1.00 0.41 C ATOM 476 CG LYS A 33 -4.802 -0.780 -2.159 1.00 0.48 C ATOM 477 CD LYS A 33 -5.134 -1.542 -3.443 1.00 0.57 C ATOM 478 CE LYS A 33 -5.834 -0.600 -4.427 1.00 0.64 C ATOM 479 NZ LYS A 33 -4.820 0.072 -5.286 1.00 0.60 N ATOM 0 H LYS A 33 -2.319 1.266 -3.488 1.00 0.29 H new ATOM 0 HA LYS A 33 -3.456 0.986 -0.723 1.00 0.34 H new ATOM 0 HB2 LYS A 33 -2.770 -1.125 -2.821 1.00 0.41 H new ATOM 0 HB3 LYS A 33 -3.042 -1.511 -1.133 1.00 0.41 H new ATOM 0 HG2 LYS A 33 -5.318 -1.233 -1.313 1.00 0.48 H new ATOM 0 HG3 LYS A 33 -5.155 0.248 -2.234 1.00 0.48 H new ATOM 0 HD2 LYS A 33 -4.222 -1.940 -3.889 1.00 0.57 H new ATOM 0 HD3 LYS A 33 -5.776 -2.393 -3.218 1.00 0.57 H new ATOM 0 HE2 LYS A 33 -6.535 -1.160 -5.046 1.00 0.64 H new ATOM 0 HE3 LYS A 33 -6.414 0.145 -3.882 1.00 0.64 H new ATOM 0 HZ1 LYS A 33 -5.261 0.873 -5.781 1.00 0.60 H new ATOM 0 HZ2 LYS A 33 -4.038 0.419 -4.694 1.00 0.60 H new ATOM 0 HZ3 LYS A 33 -4.452 -0.606 -5.983 1.00 0.60 H new ATOM 493 N CYS A 34 -1.181 0.258 0.218 1.00 0.33 N ATOM 494 CA CYS A 34 0.202 0.174 0.755 1.00 0.35 C ATOM 495 C CYS A 34 0.694 -1.260 0.598 1.00 0.34 C ATOM 496 O CYS A 34 -0.033 -2.199 0.850 1.00 0.43 O ATOM 497 CB CYS A 34 0.202 0.550 2.237 1.00 0.40 C ATOM 498 SG CYS A 34 -0.098 2.324 2.414 1.00 0.50 S ATOM 0 H CYS A 34 -1.921 0.076 0.896 1.00 0.33 H new ATOM 0 HA CYS A 34 0.854 0.859 0.213 1.00 0.35 H new ATOM 0 HB2 CYS A 34 -0.567 -0.013 2.765 1.00 0.40 H new ATOM 0 HB3 CYS A 34 1.158 0.286 2.689 1.00 0.40 H new ATOM 503 N CYS A 35 1.908 -1.446 0.173 1.00 0.34 N ATOM 504 CA CYS A 35 2.413 -2.831 -0.010 1.00 0.36 C ATOM 505 C CYS A 35 3.826 -2.954 0.559 1.00 0.34 C ATOM 506 O CYS A 35 4.682 -2.129 0.307 1.00 0.45 O ATOM 507 CB CYS A 35 2.435 -3.161 -1.502 1.00 0.45 C ATOM 508 SG CYS A 35 0.760 -3.572 -2.057 1.00 0.47 S ATOM 0 H CYS A 35 2.570 -0.704 -0.055 1.00 0.34 H new ATOM 0 HA CYS A 35 1.758 -3.526 0.516 1.00 0.36 H new ATOM 0 HB2 CYS A 35 2.818 -2.311 -2.067 1.00 0.45 H new ATOM 0 HB3 CYS A 35 3.107 -3.998 -1.690 1.00 0.45 H new ATOM 513 N ARG A 36 4.078 -3.989 1.312 1.00 0.28 N ATOM 514 CA ARG A 36 5.435 -4.192 1.887 1.00 0.28 C ATOM 515 C ARG A 36 5.715 -5.696 1.931 1.00 0.34 C ATOM 516 O ARG A 36 4.824 -6.493 2.155 1.00 0.42 O ATOM 517 CB ARG A 36 5.503 -3.586 3.294 1.00 0.27 C ATOM 518 CG ARG A 36 4.935 -4.567 4.314 1.00 0.36 C ATOM 519 CD ARG A 36 4.616 -3.828 5.616 1.00 0.33 C ATOM 520 NE ARG A 36 5.879 -3.438 6.297 1.00 0.40 N ATOM 521 CZ ARG A 36 5.964 -3.513 7.599 1.00 0.46 C ATOM 522 NH1 ARG A 36 5.550 -2.514 8.339 1.00 0.58 N ATOM 523 NH2 ARG A 36 6.456 -4.588 8.161 1.00 0.61 N ATOM 0 H ARG A 36 3.396 -4.707 1.555 1.00 0.28 H new ATOM 0 HA ARG A 36 6.187 -3.697 1.272 1.00 0.28 H new ATOM 0 HB2 ARG A 36 6.536 -3.345 3.545 1.00 0.27 H new ATOM 0 HB3 ARG A 36 4.942 -2.652 3.324 1.00 0.27 H new ATOM 0 HG2 ARG A 36 4.033 -5.035 3.920 1.00 0.36 H new ATOM 0 HG3 ARG A 36 5.652 -5.366 4.504 1.00 0.36 H new ATOM 0 HD2 ARG A 36 4.018 -2.942 5.405 1.00 0.33 H new ATOM 0 HD3 ARG A 36 4.021 -4.465 6.270 1.00 0.33 H new ATOM 0 HE ARG A 36 6.676 -3.113 5.750 1.00 0.40 H new ATOM 0 HH11 ARG A 36 5.162 -1.680 7.899 1.00 0.58 H new ATOM 0 HH12 ARG A 36 5.616 -2.571 9.355 1.00 0.58 H new ATOM 0 HH21 ARG A 36 6.773 -5.366 7.583 1.00 0.61 H new ATOM 0 HH22 ARG A 36 6.523 -4.647 9.177 1.00 0.61 H new ATOM 537 N SER A 37 6.928 -6.096 1.679 1.00 0.46 N ATOM 538 CA SER A 37 7.245 -7.551 1.666 1.00 0.57 C ATOM 539 C SER A 37 7.675 -8.032 3.056 1.00 0.56 C ATOM 540 O SER A 37 7.413 -9.156 3.436 1.00 0.89 O ATOM 541 CB SER A 37 8.378 -7.795 0.673 1.00 0.75 C ATOM 542 OG SER A 37 8.757 -6.553 0.092 1.00 0.87 O ATOM 0 H SER A 37 7.715 -5.478 1.481 1.00 0.46 H new ATOM 0 HA SER A 37 6.353 -8.105 1.374 1.00 0.57 H new ATOM 0 HB2 SER A 37 9.230 -8.251 1.178 1.00 0.75 H new ATOM 0 HB3 SER A 37 8.057 -8.491 -0.102 1.00 0.75 H new ATOM 0 HG SER A 37 8.042 -6.237 -0.499 1.00 0.87 H new ATOM 548 N TRP A 38 8.339 -7.206 3.812 1.00 0.57 N ATOM 549 CA TRP A 38 8.787 -7.641 5.168 1.00 0.58 C ATOM 550 C TRP A 38 7.869 -7.043 6.227 1.00 0.59 C ATOM 551 O TRP A 38 7.953 -7.464 7.366 1.00 0.70 O ATOM 552 CB TRP A 38 10.232 -7.184 5.415 1.00 0.67 C ATOM 553 CG TRP A 38 10.435 -5.807 4.868 1.00 0.70 C ATOM 554 CD1 TRP A 38 11.072 -5.521 3.709 1.00 0.89 C ATOM 555 CD2 TRP A 38 10.012 -4.529 5.425 1.00 0.69 C ATOM 556 NE1 TRP A 38 11.067 -4.152 3.520 1.00 0.98 N ATOM 557 CE2 TRP A 38 10.425 -3.496 4.551 1.00 0.84 C ATOM 558 CE3 TRP A 38 9.318 -4.171 6.592 1.00 0.68 C ATOM 559 CZ2 TRP A 38 10.158 -2.155 4.826 1.00 0.90 C ATOM 560 CZ3 TRP A 38 9.046 -2.823 6.872 1.00 0.74 C ATOM 561 CH2 TRP A 38 9.465 -1.817 5.991 1.00 0.82 C ATOM 562 OXT TRP A 38 7.088 -6.179 5.882 1.00 0.65 O ATOM 0 H TRP A 38 8.592 -6.252 3.554 1.00 0.57 H new ATOM 0 HA TRP A 38 8.744 -8.729 5.226 1.00 0.58 H new ATOM 0 HB2 TRP A 38 10.448 -7.195 6.483 1.00 0.67 H new ATOM 0 HB3 TRP A 38 10.927 -7.878 4.942 1.00 0.67 H new ATOM 0 HD1 TRP A 38 11.513 -6.245 3.040 1.00 0.89 H new ATOM 0 HE1 TRP A 38 11.486 -3.684 2.717 1.00 0.98 H new ATOM 0 HE3 TRP A 38 8.991 -4.938 7.279 1.00 0.68 H new ATOM 0 HZ2 TRP A 38 10.484 -1.384 4.144 1.00 0.90 H new ATOM 0 HZ3 TRP A 38 8.510 -2.559 7.772 1.00 0.74 H new ATOM 0 HH2 TRP A 38 9.252 -0.782 6.212 1.00 0.82 H new TER 573 TRP A 38