USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 257 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -4.13! C(o=-4.1!,f=-5.7!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.0034) USER MOD Single : A 14 SER OG : rot 25:sc= 0.1 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0217) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -27:sc= -0.17 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.195 -4.351 11.134 1.00 0.00 N ATOM 2 CA GLY A 1 6.641 -4.248 11.485 1.00 0.00 C ATOM 3 C GLY A 1 7.486 -4.515 10.238 1.00 0.00 C ATOM 4 O GLY A 1 8.024 -3.609 9.635 1.00 0.00 O ATOM 0 H1 GLY A 1 4.619 -4.170 11.980 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.965 -3.649 10.402 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.992 -5.306 10.775 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.861 -3.257 11.881 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.889 -4.966 12.267 1.00 0.00 H new ATOM 9 N GLY A 2 7.604 -5.755 9.846 1.00 0.00 N ATOM 10 CA GLY A 2 8.410 -6.082 8.636 1.00 0.00 C ATOM 11 C GLY A 2 7.696 -5.548 7.397 1.00 0.00 C ATOM 12 O GLY A 2 7.973 -4.463 6.925 1.00 0.00 O ATOM 0 H GLY A 2 7.177 -6.555 10.312 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.403 -5.641 8.716 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.546 -7.161 8.555 1.00 0.00 H new ATOM 16 N CYS A 3 6.769 -6.298 6.870 1.00 0.00 N ATOM 17 CA CYS A 3 6.026 -5.831 5.669 1.00 0.00 C ATOM 18 C CYS A 3 4.749 -5.128 6.126 1.00 0.00 C ATOM 19 O CYS A 3 4.532 -4.913 7.302 1.00 0.00 O ATOM 20 CB CYS A 3 5.647 -7.028 4.785 1.00 0.00 C ATOM 21 SG CYS A 3 6.713 -8.443 5.150 1.00 0.00 S ATOM 0 H CYS A 3 6.494 -7.216 7.220 1.00 0.00 H new ATOM 0 HA CYS A 3 6.655 -5.149 5.097 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.604 -7.297 4.953 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.740 -6.756 3.734 1.00 0.00 H new ATOM 26 N LEU A 4 3.898 -4.778 5.206 1.00 0.00 N ATOM 27 CA LEU A 4 2.635 -4.104 5.569 1.00 0.00 C ATOM 28 C LEU A 4 1.522 -5.165 5.645 1.00 0.00 C ATOM 29 O LEU A 4 1.249 -5.831 4.672 1.00 0.00 O ATOM 30 CB LEU A 4 2.268 -3.089 4.462 1.00 0.00 C ATOM 31 CG LEU A 4 2.299 -1.604 4.923 1.00 0.00 C ATOM 32 CD1 LEU A 4 2.117 -1.443 6.432 1.00 0.00 C ATOM 33 CD2 LEU A 4 3.620 -0.954 4.505 1.00 0.00 C ATOM 0 H LEU A 4 4.030 -4.934 4.207 1.00 0.00 H new ATOM 0 HA LEU A 4 2.745 -3.592 6.525 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.958 -3.213 3.628 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.271 -3.321 4.088 1.00 0.00 H new ATOM 0 HG LEU A 4 1.457 -1.110 4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.148 -0.385 6.691 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.155 -1.862 6.729 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.918 -1.968 6.953 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.633 0.086 4.832 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.451 -1.490 4.965 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.718 -0.995 3.420 1.00 0.00 H new ATOM 45 N PRO A 5 0.865 -5.328 6.765 1.00 0.00 N ATOM 46 CA PRO A 5 -0.245 -6.323 6.884 1.00 0.00 C ATOM 47 C PRO A 5 -1.385 -6.019 5.897 1.00 0.00 C ATOM 48 O PRO A 5 -1.638 -4.881 5.556 1.00 0.00 O ATOM 49 CB PRO A 5 -0.720 -6.173 8.336 1.00 0.00 C ATOM 50 CG PRO A 5 0.424 -5.536 9.053 1.00 0.00 C ATOM 51 CD PRO A 5 1.095 -4.623 8.035 1.00 0.00 C ATOM 0 HA PRO A 5 0.080 -7.336 6.647 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.616 -5.556 8.396 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.969 -7.141 8.772 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.077 -4.970 9.917 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.121 -6.288 9.423 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.652 -3.627 8.031 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.158 -4.498 8.242 1.00 0.00 H new ATOM 59 N HIS A 6 -2.057 -7.030 5.420 1.00 0.00 N ATOM 60 CA HIS A 6 -3.164 -6.805 4.440 1.00 0.00 C ATOM 61 C HIS A 6 -4.126 -5.733 4.958 1.00 0.00 C ATOM 62 O HIS A 6 -4.281 -5.540 6.148 1.00 0.00 O ATOM 63 CB HIS A 6 -3.930 -8.114 4.235 1.00 0.00 C ATOM 64 CG HIS A 6 -4.891 -7.969 3.084 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.215 -7.598 3.272 1.00 0.00 N ATOM 66 CD2 HIS A 6 -4.742 -8.153 1.728 1.00 0.00 C ATOM 67 CE1 HIS A 6 -6.806 -7.573 2.062 1.00 0.00 C ATOM 68 NE2 HIS A 6 -5.952 -7.903 1.092 1.00 0.00 N ATOM 0 H HIS A 6 -1.889 -8.006 5.665 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.737 -6.469 3.495 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.232 -8.927 4.037 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.473 -8.374 5.143 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -3.827 -8.446 1.235 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -7.842 -7.318 1.898 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -6.146 -7.960 0.092 1.00 0.00 H new ATOM 76 N ASN A 7 -4.785 -5.046 4.063 1.00 0.00 N ATOM 77 CA ASN A 7 -5.760 -3.995 4.475 1.00 0.00 C ATOM 78 C ASN A 7 -5.074 -2.889 5.290 1.00 0.00 C ATOM 79 O ASN A 7 -5.702 -1.920 5.664 1.00 0.00 O ATOM 80 CB ASN A 7 -6.866 -4.635 5.318 1.00 0.00 C ATOM 81 CG ASN A 7 -8.175 -3.867 5.120 1.00 0.00 C ATOM 82 OD1 ASN A 7 -8.362 -2.805 5.680 1.00 0.00 O ATOM 83 ND2 ASN A 7 -9.093 -4.359 4.333 1.00 0.00 N ATOM 0 H ASN A 7 -4.688 -5.170 3.055 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.182 -3.546 3.576 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.998 -5.678 5.031 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.584 -4.628 6.371 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.966 -3.852 4.189 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.937 -5.250 3.862 1.00 0.00 H new ATOM 90 N ARG A 8 -3.802 -3.003 5.566 1.00 0.00 N ATOM 91 CA ARG A 8 -3.135 -1.920 6.349 1.00 0.00 C ATOM 92 C ARG A 8 -2.845 -0.746 5.417 1.00 0.00 C ATOM 93 O ARG A 8 -2.757 -0.901 4.215 1.00 0.00 O ATOM 94 CB ARG A 8 -1.825 -2.416 6.965 1.00 0.00 C ATOM 95 CG ARG A 8 -1.479 -1.563 8.195 1.00 0.00 C ATOM 96 CD ARG A 8 -2.219 -2.092 9.434 1.00 0.00 C ATOM 97 NE ARG A 8 -1.273 -2.871 10.282 1.00 0.00 N ATOM 98 CZ ARG A 8 -0.443 -2.248 11.076 1.00 0.00 C ATOM 99 NH1 ARG A 8 -0.430 -0.944 11.113 1.00 0.00 N ATOM 100 NH2 ARG A 8 0.374 -2.931 11.830 1.00 0.00 N ATOM 0 H ARG A 8 -3.205 -3.783 5.290 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.797 -1.610 7.158 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.920 -3.464 7.251 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.021 -2.357 6.231 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.403 -1.583 8.369 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.754 -0.524 8.015 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.636 -1.262 10.004 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.055 -2.722 9.130 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.273 -3.890 10.243 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.068 -0.411 10.522 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.218 -0.458 11.733 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.364 -3.950 11.799 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.022 -2.445 12.450 1.00 0.00 H new ATOM 114 N PHE A 9 -2.697 0.423 5.961 1.00 0.00 N ATOM 115 CA PHE A 9 -2.414 1.610 5.107 1.00 0.00 C ATOM 116 C PHE A 9 -0.978 1.526 4.588 1.00 0.00 C ATOM 117 O PHE A 9 -0.031 1.723 5.324 1.00 0.00 O ATOM 118 CB PHE A 9 -2.606 2.886 5.931 1.00 0.00 C ATOM 119 CG PHE A 9 -2.272 4.099 5.092 1.00 0.00 C ATOM 120 CD1 PHE A 9 -3.013 4.375 3.936 1.00 0.00 C ATOM 121 CD2 PHE A 9 -1.231 4.953 5.475 1.00 0.00 C ATOM 122 CE1 PHE A 9 -2.710 5.503 3.164 1.00 0.00 C ATOM 123 CE2 PHE A 9 -0.928 6.080 4.703 1.00 0.00 C ATOM 124 CZ PHE A 9 -1.668 6.356 3.548 1.00 0.00 C ATOM 0 H PHE A 9 -2.759 0.612 6.961 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.099 1.630 4.259 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.636 2.950 6.283 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.968 2.858 6.814 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.818 3.718 3.640 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.661 4.742 6.368 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.280 5.715 2.272 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.123 6.737 4.999 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.436 7.227 2.953 1.00 0.00 H new ATOM 134 N CYS A 10 -0.806 1.235 3.327 1.00 0.00 N ATOM 135 CA CYS A 10 0.572 1.138 2.763 1.00 0.00 C ATOM 136 C CYS A 10 0.944 2.455 2.085 1.00 0.00 C ATOM 137 O CYS A 10 0.092 3.198 1.641 1.00 0.00 O ATOM 138 CB CYS A 10 0.630 0.004 1.737 1.00 0.00 C ATOM 139 SG CYS A 10 -0.842 0.060 0.686 1.00 0.00 S ATOM 0 H CYS A 10 -1.560 1.060 2.662 1.00 0.00 H new ATOM 0 HA CYS A 10 1.276 0.934 3.570 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.528 0.098 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.689 -0.958 2.246 1.00 0.00 H new ATOM 144 N ASN A 11 2.215 2.742 2.000 1.00 0.00 N ATOM 145 CA ASN A 11 2.661 4.005 1.345 1.00 0.00 C ATOM 146 C ASN A 11 3.403 3.664 0.051 1.00 0.00 C ATOM 147 O ASN A 11 4.572 3.334 0.060 1.00 0.00 O ATOM 148 CB ASN A 11 3.606 4.755 2.283 1.00 0.00 C ATOM 149 CG ASN A 11 2.838 5.226 3.519 1.00 0.00 C ATOM 150 OD1 ASN A 11 2.672 4.481 4.465 1.00 0.00 O ATOM 151 ND2 ASN A 11 2.362 6.441 3.554 1.00 0.00 N ATOM 0 H ASN A 11 2.967 2.153 2.358 1.00 0.00 H new ATOM 0 HA ASN A 11 1.795 4.628 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.430 4.106 2.580 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.044 5.610 1.767 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.851 6.765 4.375 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.501 7.066 2.760 1.00 0.00 H new ATOM 158 N ALA A 12 2.733 3.749 -1.062 1.00 0.00 N ATOM 159 CA ALA A 12 3.396 3.439 -2.358 1.00 0.00 C ATOM 160 C ALA A 12 4.640 4.314 -2.509 1.00 0.00 C ATOM 161 O ALA A 12 5.550 4.000 -3.250 1.00 0.00 O ATOM 162 CB ALA A 12 2.426 3.726 -3.506 1.00 0.00 C ATOM 0 H ALA A 12 1.752 4.020 -1.131 1.00 0.00 H new ATOM 0 HA ALA A 12 3.684 2.388 -2.382 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.910 3.500 -4.456 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.537 3.106 -3.395 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.140 4.778 -3.486 1.00 0.00 H new ATOM 168 N LEU A 13 4.668 5.429 -1.831 1.00 0.00 N ATOM 169 CA LEU A 13 5.831 6.351 -1.951 1.00 0.00 C ATOM 170 C LEU A 13 6.844 6.114 -0.821 1.00 0.00 C ATOM 171 O LEU A 13 7.836 5.436 -1.004 1.00 0.00 O ATOM 172 CB LEU A 13 5.313 7.790 -1.883 1.00 0.00 C ATOM 173 CG LEU A 13 6.452 8.778 -2.197 1.00 0.00 C ATOM 174 CD1 LEU A 13 6.051 9.670 -3.375 1.00 0.00 C ATOM 175 CD2 LEU A 13 6.728 9.658 -0.975 1.00 0.00 C ATOM 0 H LEU A 13 3.932 5.741 -1.197 1.00 0.00 H new ATOM 0 HA LEU A 13 6.337 6.168 -2.899 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.498 7.925 -2.594 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.908 7.993 -0.891 1.00 0.00 H new ATOM 0 HG LEU A 13 7.349 8.214 -2.451 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.859 10.368 -3.595 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.858 9.051 -4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.150 10.227 -3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.535 10.355 -1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.828 10.216 -0.718 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.018 9.030 -0.133 1.00 0.00 H new ATOM 187 N SER A 14 6.618 6.683 0.339 1.00 0.00 N ATOM 188 CA SER A 14 7.587 6.507 1.469 1.00 0.00 C ATOM 189 C SER A 14 7.017 5.564 2.531 1.00 0.00 C ATOM 190 O SER A 14 5.931 5.765 3.035 1.00 0.00 O ATOM 191 CB SER A 14 7.894 7.906 2.056 1.00 0.00 C ATOM 192 OG SER A 14 6.762 8.502 2.700 1.00 0.00 O ATOM 0 H SER A 14 5.805 7.261 0.553 1.00 0.00 H new ATOM 0 HA SER A 14 8.510 6.052 1.110 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.711 7.822 2.773 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.238 8.562 1.256 1.00 0.00 H new ATOM 0 HG SER A 14 6.150 7.799 3.002 1.00 0.00 H new ATOM 198 N GLY A 15 7.755 4.544 2.885 1.00 0.00 N ATOM 199 CA GLY A 15 7.278 3.587 3.925 1.00 0.00 C ATOM 200 C GLY A 15 7.401 2.157 3.392 1.00 0.00 C ATOM 201 O GLY A 15 7.420 1.938 2.197 1.00 0.00 O ATOM 0 H GLY A 15 8.673 4.332 2.495 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.866 3.700 4.836 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.242 3.802 4.186 1.00 0.00 H new ATOM 205 N PRO A 16 7.467 1.187 4.269 1.00 0.00 N ATOM 206 CA PRO A 16 7.573 -0.246 3.872 1.00 0.00 C ATOM 207 C PRO A 16 6.454 -0.652 2.914 1.00 0.00 C ATOM 208 O PRO A 16 5.525 0.092 2.677 1.00 0.00 O ATOM 209 CB PRO A 16 7.445 -1.017 5.189 1.00 0.00 C ATOM 210 CG PRO A 16 7.818 -0.047 6.256 1.00 0.00 C ATOM 211 CD PRO A 16 7.455 1.346 5.733 1.00 0.00 C ATOM 0 HA PRO A 16 8.506 -0.448 3.347 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.429 -1.385 5.331 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.103 -1.886 5.201 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.283 -0.264 7.181 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.883 -0.110 6.481 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.477 1.666 6.092 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.175 2.096 6.060 1.00 0.00 H new ATOM 219 N ARG A 17 6.546 -1.826 2.357 1.00 0.00 N ATOM 220 CA ARG A 17 5.508 -2.301 1.414 1.00 0.00 C ATOM 221 C ARG A 17 4.932 -3.626 1.900 1.00 0.00 C ATOM 222 O ARG A 17 5.448 -4.244 2.810 1.00 0.00 O ATOM 223 CB ARG A 17 6.114 -2.493 0.025 1.00 0.00 C ATOM 224 CG ARG A 17 7.397 -3.321 0.134 1.00 0.00 C ATOM 225 CD ARG A 17 7.844 -3.747 -1.264 1.00 0.00 C ATOM 226 NE ARG A 17 7.871 -2.558 -2.160 1.00 0.00 N ATOM 227 CZ ARG A 17 8.331 -2.671 -3.375 1.00 0.00 C ATOM 228 NH1 ARG A 17 8.847 -3.801 -3.773 1.00 0.00 N ATOM 229 NH2 ARG A 17 8.286 -1.650 -4.188 1.00 0.00 N ATOM 0 H ARG A 17 7.309 -2.483 2.520 1.00 0.00 H new ATOM 0 HA ARG A 17 4.713 -1.557 1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.400 -2.995 -0.628 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.332 -1.524 -0.425 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.181 -2.737 0.616 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.225 -4.199 0.757 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.833 -4.204 -1.218 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.163 -4.500 -1.661 1.00 0.00 H new ATOM 0 HE ARG A 17 7.530 -1.657 -1.824 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.890 -4.595 -3.134 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.207 -3.891 -4.723 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.891 -0.764 -3.873 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.646 -1.739 -5.138 1.00 0.00 H new ATOM 243 N CYS A 18 3.862 -4.070 1.302 1.00 0.00 N ATOM 244 CA CYS A 18 3.261 -5.350 1.737 1.00 0.00 C ATOM 245 C CYS A 18 4.137 -6.507 1.282 1.00 0.00 C ATOM 246 O CYS A 18 4.851 -6.413 0.304 1.00 0.00 O ATOM 247 CB CYS A 18 1.874 -5.499 1.138 1.00 0.00 C ATOM 248 SG CYS A 18 0.647 -5.329 2.456 1.00 0.00 S ATOM 0 H CYS A 18 3.383 -3.600 0.534 1.00 0.00 H new ATOM 0 HA CYS A 18 3.185 -5.357 2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.711 -4.742 0.371 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.775 -6.470 0.653 1.00 0.00 H new ATOM 253 N CYS A 19 4.088 -7.600 1.981 1.00 0.00 N ATOM 254 CA CYS A 19 4.916 -8.759 1.583 1.00 0.00 C ATOM 255 C CYS A 19 4.164 -9.560 0.520 1.00 0.00 C ATOM 256 O CYS A 19 3.233 -9.079 -0.105 1.00 0.00 O ATOM 257 CB CYS A 19 5.192 -9.634 2.811 1.00 0.00 C ATOM 258 SG CYS A 19 6.901 -9.382 3.369 1.00 0.00 S ATOM 0 H CYS A 19 3.510 -7.739 2.810 1.00 0.00 H new ATOM 0 HA CYS A 19 5.868 -8.419 1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.497 -9.383 3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.030 -10.684 2.566 1.00 0.00 H new ATOM 263 N SER A 20 4.562 -10.773 0.305 1.00 0.00 N ATOM 264 CA SER A 20 3.883 -11.596 -0.730 1.00 0.00 C ATOM 265 C SER A 20 2.463 -11.919 -0.291 1.00 0.00 C ATOM 266 O SER A 20 2.196 -12.189 0.863 1.00 0.00 O ATOM 267 CB SER A 20 4.655 -12.897 -0.943 1.00 0.00 C ATOM 268 OG SER A 20 6.038 -12.605 -1.092 1.00 0.00 O ATOM 0 H SER A 20 5.327 -11.234 0.798 1.00 0.00 H new ATOM 0 HA SER A 20 3.852 -11.033 -1.663 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.502 -13.566 -0.096 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.283 -13.413 -1.828 1.00 0.00 H new ATOM 0 HG SER A 20 6.536 -13.438 -1.227 1.00 0.00 H new ATOM 274 N GLY A 21 1.550 -11.895 -1.220 1.00 0.00 N ATOM 275 CA GLY A 21 0.135 -12.202 -0.891 1.00 0.00 C ATOM 276 C GLY A 21 -0.666 -10.906 -0.770 1.00 0.00 C ATOM 277 O GLY A 21 -1.875 -10.919 -0.878 1.00 0.00 O ATOM 0 H GLY A 21 1.727 -11.674 -2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.298 -12.836 -1.665 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.083 -12.760 0.044 1.00 0.00 H new ATOM 281 N LEU A 22 -0.024 -9.778 -0.545 1.00 0.00 N ATOM 282 CA LEU A 22 -0.804 -8.511 -0.420 1.00 0.00 C ATOM 283 C LEU A 22 -0.192 -7.473 -1.362 1.00 0.00 C ATOM 284 O LEU A 22 0.957 -7.578 -1.744 1.00 0.00 O ATOM 285 CB LEU A 22 -0.745 -7.994 1.021 1.00 0.00 C ATOM 286 CG LEU A 22 -0.299 -9.122 1.969 1.00 0.00 C ATOM 287 CD1 LEU A 22 -0.116 -8.561 3.383 1.00 0.00 C ATOM 288 CD2 LEU A 22 -1.351 -10.245 1.986 1.00 0.00 C ATOM 0 H LEU A 22 0.987 -9.685 -0.445 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.846 -8.693 -0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.050 -7.157 1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.724 -7.621 1.322 1.00 0.00 H new ATOM 0 HG LEU A 22 0.648 -9.531 1.616 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.200 -9.360 4.054 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.643 -7.778 3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.060 -8.145 3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.026 -11.038 2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.305 -9.845 2.330 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.469 -10.649 0.980 1.00 0.00 H new ATOM 300 N LYS A 23 -0.939 -6.474 -1.741 1.00 0.00 N ATOM 301 CA LYS A 23 -0.380 -5.438 -2.660 1.00 0.00 C ATOM 302 C LYS A 23 -0.951 -4.073 -2.304 1.00 0.00 C ATOM 303 O LYS A 23 -2.067 -3.963 -1.850 1.00 0.00 O ATOM 304 CB LYS A 23 -0.722 -5.795 -4.099 1.00 0.00 C ATOM 305 CG LYS A 23 0.367 -6.707 -4.673 1.00 0.00 C ATOM 306 CD LYS A 23 -0.020 -7.144 -6.088 1.00 0.00 C ATOM 307 CE LYS A 23 1.140 -7.921 -6.717 1.00 0.00 C ATOM 308 NZ LYS A 23 1.216 -9.280 -6.110 1.00 0.00 N ATOM 0 H LYS A 23 -1.908 -6.328 -1.457 1.00 0.00 H new ATOM 0 HA LYS A 23 0.704 -5.403 -2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.689 -6.296 -4.140 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.806 -4.889 -4.699 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.322 -6.182 -4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.497 -7.581 -4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.914 -7.767 -6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.260 -6.272 -6.697 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.997 -8.000 -7.795 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.077 -7.387 -6.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.936 -9.842 -6.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.473 -9.198 -5.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.292 -9.750 -6.194 1.00 0.00 H new ATOM 322 N CYS A 24 -0.202 -3.026 -2.501 1.00 0.00 N ATOM 323 CA CYS A 24 -0.726 -1.680 -2.154 1.00 0.00 C ATOM 324 C CYS A 24 -1.634 -1.167 -3.270 1.00 0.00 C ATOM 325 O CYS A 24 -1.186 -0.712 -4.303 1.00 0.00 O ATOM 326 CB CYS A 24 0.438 -0.712 -1.944 1.00 0.00 C ATOM 327 SG CYS A 24 -0.155 0.763 -1.080 1.00 0.00 S ATOM 0 H CYS A 24 0.743 -3.044 -2.884 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.305 -1.750 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.226 -1.194 -1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.872 -0.434 -2.904 1.00 0.00 H new ATOM 332 N LYS A 25 -2.915 -1.240 -3.048 1.00 0.00 N ATOM 333 CA LYS A 25 -3.901 -0.766 -4.055 1.00 0.00 C ATOM 334 C LYS A 25 -4.223 0.707 -3.816 1.00 0.00 C ATOM 335 O LYS A 25 -4.364 1.143 -2.692 1.00 0.00 O ATOM 336 CB LYS A 25 -5.166 -1.582 -3.920 1.00 0.00 C ATOM 337 CG LYS A 25 -6.189 -1.150 -4.972 1.00 0.00 C ATOM 338 CD LYS A 25 -7.435 -2.037 -4.865 1.00 0.00 C ATOM 339 CE LYS A 25 -8.271 -1.612 -3.653 1.00 0.00 C ATOM 340 NZ LYS A 25 -9.498 -2.454 -3.573 1.00 0.00 N ATOM 0 H LYS A 25 -3.328 -1.616 -2.194 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.484 -0.881 -5.055 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.938 -2.641 -4.038 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.585 -1.455 -2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.460 -0.105 -4.824 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.757 -1.230 -5.970 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.030 -1.956 -5.775 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.142 -3.082 -4.768 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.685 -1.717 -2.740 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.544 -0.560 -3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.065 -2.165 -2.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.059 -2.333 -4.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.227 -3.453 -3.473 1.00 0.00 H new ATOM 354 N GLU A 26 -4.348 1.475 -4.862 1.00 0.00 N ATOM 355 CA GLU A 26 -4.664 2.910 -4.701 1.00 0.00 C ATOM 356 C GLU A 26 -6.180 3.087 -4.595 1.00 0.00 C ATOM 357 O GLU A 26 -6.933 2.570 -5.396 1.00 0.00 O ATOM 358 CB GLU A 26 -4.162 3.679 -5.921 1.00 0.00 C ATOM 359 CG GLU A 26 -4.453 5.183 -5.757 1.00 0.00 C ATOM 360 CD GLU A 26 -4.994 5.750 -7.074 1.00 0.00 C ATOM 361 OE1 GLU A 26 -5.908 5.153 -7.619 1.00 0.00 O ATOM 362 OE2 GLU A 26 -4.490 6.770 -7.510 1.00 0.00 O ATOM 0 H GLU A 26 -4.243 1.162 -5.827 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.182 3.288 -3.799 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.091 3.520 -6.045 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.647 3.303 -6.822 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.178 5.338 -4.958 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.543 5.710 -5.469 1.00 0.00 H new ATOM 369 N LEU A 27 -6.632 3.823 -3.616 1.00 0.00 N ATOM 370 CA LEU A 27 -8.095 4.046 -3.454 1.00 0.00 C ATOM 371 C LEU A 27 -8.481 5.403 -4.043 1.00 0.00 C ATOM 372 O LEU A 27 -9.639 5.673 -4.292 1.00 0.00 O ATOM 373 CB LEU A 27 -8.436 4.014 -1.971 1.00 0.00 C ATOM 374 CG LEU A 27 -9.201 2.733 -1.620 1.00 0.00 C ATOM 375 CD1 LEU A 27 -9.148 2.512 -0.109 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.663 2.876 -2.057 1.00 0.00 C ATOM 0 H LEU A 27 -6.046 4.281 -2.918 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.647 3.265 -3.977 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.521 4.071 -1.381 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.037 4.885 -1.712 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.747 1.885 -2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.691 1.602 0.145 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.110 2.416 0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.605 3.361 0.399 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.208 1.965 -1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -11.116 3.723 -1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.706 3.042 -3.133 1.00 0.00 H new ATOM 388 N SER A 28 -7.522 6.255 -4.269 1.00 0.00 N ATOM 389 CA SER A 28 -7.831 7.594 -4.842 1.00 0.00 C ATOM 390 C SER A 28 -6.527 8.292 -5.221 1.00 0.00 C ATOM 391 O SER A 28 -5.495 7.668 -5.365 1.00 0.00 O ATOM 392 CB SER A 28 -8.569 8.439 -3.803 1.00 0.00 C ATOM 393 OG SER A 28 -9.750 7.764 -3.391 1.00 0.00 O ATOM 0 H SER A 28 -6.535 6.082 -4.081 1.00 0.00 H new ATOM 0 HA SER A 28 -8.458 7.474 -5.726 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.924 8.622 -2.944 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.822 9.412 -4.224 1.00 0.00 H new ATOM 0 HG SER A 28 -10.060 7.177 -4.112 1.00 0.00 H new ATOM 399 N ILE A 29 -6.562 9.586 -5.377 1.00 0.00 N ATOM 400 CA ILE A 29 -5.321 10.322 -5.737 1.00 0.00 C ATOM 401 C ILE A 29 -4.316 10.217 -4.579 1.00 0.00 C ATOM 402 O ILE A 29 -3.137 10.017 -4.795 1.00 0.00 O ATOM 403 CB ILE A 29 -5.672 11.789 -6.011 1.00 0.00 C ATOM 404 CG1 ILE A 29 -4.462 12.519 -6.609 1.00 0.00 C ATOM 405 CG2 ILE A 29 -6.076 12.471 -4.708 1.00 0.00 C ATOM 406 CD1 ILE A 29 -4.311 12.166 -8.093 1.00 0.00 C ATOM 0 H ILE A 29 -7.396 10.164 -5.271 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.872 9.891 -6.632 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.500 11.826 -6.719 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.585 13.596 -6.495 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.557 12.242 -6.068 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.325 13.514 -4.905 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.944 11.964 -4.286 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.248 12.423 -4.000 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.449 12.690 -8.506 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.166 11.091 -8.198 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.210 12.466 -8.632 1.00 0.00 H new ATOM 418 N TRP A 30 -4.770 10.345 -3.351 1.00 0.00 N ATOM 419 CA TRP A 30 -3.841 10.247 -2.189 1.00 0.00 C ATOM 420 C TRP A 30 -4.314 9.169 -1.196 1.00 0.00 C ATOM 421 O TRP A 30 -4.189 9.327 0.001 1.00 0.00 O ATOM 422 CB TRP A 30 -3.770 11.608 -1.481 1.00 0.00 C ATOM 423 CG TRP A 30 -5.038 12.396 -1.660 1.00 0.00 C ATOM 424 CD1 TRP A 30 -5.072 13.724 -1.925 1.00 0.00 C ATOM 425 CD2 TRP A 30 -6.436 11.964 -1.586 1.00 0.00 C ATOM 426 NE1 TRP A 30 -6.387 14.130 -2.034 1.00 0.00 N ATOM 427 CE2 TRP A 30 -7.265 13.087 -1.831 1.00 0.00 C ATOM 428 CE3 TRP A 30 -7.062 10.729 -1.340 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -8.656 12.986 -1.832 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -8.463 10.626 -1.337 1.00 0.00 C ATOM 431 CH2 TRP A 30 -9.258 11.752 -1.583 1.00 0.00 C ATOM 0 H TRP A 30 -5.747 10.513 -3.109 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.853 9.965 -2.554 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.583 11.456 -0.418 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -2.929 12.179 -1.874 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.208 14.363 -2.034 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.674 15.087 -2.240 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -6.460 9.852 -1.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -9.264 13.858 -2.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -8.930 9.672 -1.144 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -10.335 11.666 -1.580 1.00 0.00 H new ATOM 442 N ASP A 31 -4.856 8.077 -1.678 1.00 0.00 N ATOM 443 CA ASP A 31 -5.330 7.001 -0.745 1.00 0.00 C ATOM 444 C ASP A 31 -4.885 5.627 -1.257 1.00 0.00 C ATOM 445 O ASP A 31 -5.257 5.210 -2.333 1.00 0.00 O ATOM 446 CB ASP A 31 -6.858 7.020 -0.655 1.00 0.00 C ATOM 447 CG ASP A 31 -7.311 6.086 0.468 1.00 0.00 C ATOM 448 OD1 ASP A 31 -6.463 5.409 1.025 1.00 0.00 O ATOM 449 OD2 ASP A 31 -8.497 6.065 0.754 1.00 0.00 O ATOM 0 H ASP A 31 -4.991 7.883 -2.670 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.900 7.185 0.239 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.210 8.034 -0.464 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.293 6.705 -1.603 1.00 0.00 H new ATOM 454 N SER A 32 -4.097 4.918 -0.490 1.00 0.00 N ATOM 455 CA SER A 32 -3.640 3.564 -0.929 1.00 0.00 C ATOM 456 C SER A 32 -3.666 2.603 0.272 1.00 0.00 C ATOM 457 O SER A 32 -3.348 2.981 1.381 1.00 0.00 O ATOM 458 CB SER A 32 -2.211 3.667 -1.467 1.00 0.00 C ATOM 459 OG SER A 32 -2.201 4.490 -2.626 1.00 0.00 O ATOM 0 H SER A 32 -3.750 5.218 0.421 1.00 0.00 H new ATOM 0 HA SER A 32 -4.300 3.188 -1.710 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.553 4.085 -0.705 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.829 2.675 -1.709 1.00 0.00 H new ATOM 0 HG SER A 32 -1.286 4.558 -2.971 1.00 0.00 H new ATOM 465 N ARG A 33 -4.035 1.361 0.063 1.00 0.00 N ATOM 466 CA ARG A 33 -4.068 0.387 1.197 1.00 0.00 C ATOM 467 C ARG A 33 -3.643 -0.983 0.671 1.00 0.00 C ATOM 468 O ARG A 33 -3.808 -1.279 -0.497 1.00 0.00 O ATOM 469 CB ARG A 33 -5.486 0.302 1.771 1.00 0.00 C ATOM 470 CG ARG A 33 -5.855 1.638 2.423 1.00 0.00 C ATOM 471 CD ARG A 33 -7.280 1.570 2.978 1.00 0.00 C ATOM 472 NE ARG A 33 -7.647 2.896 3.557 1.00 0.00 N ATOM 473 CZ ARG A 33 -8.889 3.157 3.858 1.00 0.00 C ATOM 474 NH1 ARG A 33 -9.815 2.263 3.643 1.00 0.00 N ATOM 475 NH2 ARG A 33 -9.208 4.316 4.370 1.00 0.00 N ATOM 0 H ARG A 33 -4.314 0.982 -0.842 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.390 0.713 1.986 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.196 0.063 0.979 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.545 -0.501 2.505 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.153 1.867 3.225 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.778 2.443 1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.979 1.300 2.186 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.349 0.795 3.742 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.926 3.599 3.717 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.568 1.359 3.239 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.786 2.468 3.879 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.486 5.017 4.534 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.179 4.520 4.605 1.00 0.00 H new ATOM 489 N CYS A 34 -3.096 -1.829 1.500 1.00 0.00 N ATOM 490 CA CYS A 34 -2.679 -3.161 0.985 1.00 0.00 C ATOM 491 C CYS A 34 -3.893 -3.920 0.489 1.00 0.00 C ATOM 492 O CYS A 34 -4.783 -4.267 1.241 1.00 0.00 O ATOM 493 CB CYS A 34 -1.996 -3.989 2.061 1.00 0.00 C ATOM 494 SG CYS A 34 -0.248 -3.553 2.126 1.00 0.00 S ATOM 0 H CYS A 34 -2.923 -1.661 2.491 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.972 -2.993 0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.464 -3.807 3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.110 -5.051 1.846 1.00 0.00 H new ATOM 499 N LEU A 35 -3.923 -4.195 -0.773 1.00 0.00 N ATOM 500 CA LEU A 35 -5.071 -4.958 -1.336 1.00 0.00 C ATOM 501 C LEU A 35 -4.683 -5.530 -2.699 1.00 0.00 C ATOM 502 O LEU A 35 -4.951 -4.940 -3.726 1.00 0.00 O ATOM 503 CB LEU A 35 -6.285 -4.029 -1.470 1.00 0.00 C ATOM 504 CG LEU A 35 -7.590 -4.833 -1.456 1.00 0.00 C ATOM 505 CD1 LEU A 35 -7.629 -5.778 -2.661 1.00 0.00 C ATOM 506 CD2 LEU A 35 -7.711 -5.642 -0.157 1.00 0.00 C ATOM 0 H LEU A 35 -3.205 -3.927 -1.446 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.330 -5.781 -0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -6.288 -3.307 -0.653 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.213 -3.460 -2.397 1.00 0.00 H new ATOM 0 HG LEU A 35 -8.428 -4.138 -1.513 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -8.558 -6.347 -2.647 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -7.574 -5.197 -3.581 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -6.783 -6.463 -2.613 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.644 -6.206 -0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -6.870 -6.331 -0.078 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.705 -4.964 0.696 1.00 0.00 H new HETATM 518 N NH2 A 36 -4.056 -6.675 -2.746 1.00 0.00 N TER 521 NH2 A 36