USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=6 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 Set 1.1: A 6 HIS :FLIP no HE2:sc= -1.26 F(o=-5.9,f=-2.6) USER MOD Set 1.2: A 7 ASN : amide:sc= -1.3 K(o=-2.6,f=-4.5!) USER MOD Single : A 1 GLY N :NH3+ -152:sc= 0.0186 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -2.8! C(o=-2.8!,f=-5.5!) USER MOD Single : A 14 SER OG : rot 180:sc=-0.00412 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 121:sc= -0.245 USER MOD Single : A 32 SER OG : rot -73:sc= 0.865 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.485 -5.508 10.262 1.00 0.00 N ATOM 2 CA GLY A 1 10.341 -5.598 11.212 1.00 0.00 C ATOM 3 C GLY A 1 9.159 -6.272 10.518 1.00 0.00 C ATOM 4 O GLY A 1 9.325 -7.195 9.744 1.00 0.00 O ATOM 0 H1 GLY A 1 12.379 -5.512 10.794 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.464 -6.322 9.615 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.412 -4.628 9.713 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.631 -6.167 12.095 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.058 -4.602 11.553 1.00 0.00 H new ATOM 9 N GLY A 2 7.967 -5.820 10.787 1.00 0.00 N ATOM 10 CA GLY A 2 6.772 -6.436 10.142 1.00 0.00 C ATOM 11 C GLY A 2 6.415 -5.666 8.869 1.00 0.00 C ATOM 12 O GLY A 2 6.864 -4.558 8.650 1.00 0.00 O ATOM 0 H GLY A 2 7.767 -5.050 11.426 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.975 -7.480 9.902 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.929 -6.426 10.833 1.00 0.00 H new ATOM 16 N CYS A 3 5.600 -6.247 8.033 1.00 0.00 N ATOM 17 CA CYS A 3 5.191 -5.564 6.772 1.00 0.00 C ATOM 18 C CYS A 3 3.829 -4.917 6.985 1.00 0.00 C ATOM 19 O CYS A 3 3.408 -4.672 8.098 1.00 0.00 O ATOM 20 CB CYS A 3 5.086 -6.590 5.632 1.00 0.00 C ATOM 21 SG CYS A 3 6.019 -8.081 6.050 1.00 0.00 S ATOM 0 H CYS A 3 5.196 -7.174 8.170 1.00 0.00 H new ATOM 0 HA CYS A 3 5.932 -4.809 6.509 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.041 -6.843 5.455 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.470 -6.159 4.708 1.00 0.00 H new ATOM 26 N LEU A 4 3.145 -4.639 5.922 1.00 0.00 N ATOM 27 CA LEU A 4 1.814 -4.012 6.029 1.00 0.00 C ATOM 28 C LEU A 4 0.746 -5.124 6.042 1.00 0.00 C ATOM 29 O LEU A 4 0.566 -5.815 5.066 1.00 0.00 O ATOM 30 CB LEU A 4 1.589 -3.107 4.794 1.00 0.00 C ATOM 31 CG LEU A 4 1.620 -1.583 5.114 1.00 0.00 C ATOM 32 CD1 LEU A 4 1.464 -1.276 6.604 1.00 0.00 C ATOM 33 CD2 LEU A 4 2.944 -0.983 4.639 1.00 0.00 C ATOM 0 H LEU A 4 3.458 -4.823 4.969 1.00 0.00 H new ATOM 0 HA LEU A 4 1.746 -3.418 6.941 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.354 -3.328 4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.627 -3.354 4.345 1.00 0.00 H new ATOM 0 HG LEU A 4 0.771 -1.143 4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.494 -0.197 6.758 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.510 -1.667 6.958 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.277 -1.745 7.159 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.962 0.083 4.865 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.771 -1.476 5.150 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.044 -1.128 3.563 1.00 0.00 H new ATOM 45 N PRO A 5 0.031 -5.301 7.128 1.00 0.00 N ATOM 46 CA PRO A 5 -1.039 -6.343 7.216 1.00 0.00 C ATOM 47 C PRO A 5 -2.126 -6.156 6.146 1.00 0.00 C ATOM 48 O PRO A 5 -2.396 -5.057 5.705 1.00 0.00 O ATOM 49 CB PRO A 5 -1.634 -6.150 8.617 1.00 0.00 C ATOM 50 CG PRO A 5 -0.583 -5.433 9.394 1.00 0.00 C ATOM 51 CD PRO A 5 0.162 -4.555 8.391 1.00 0.00 C ATOM 0 HA PRO A 5 -0.637 -7.342 7.049 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.557 -5.571 8.576 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.878 -7.108 9.076 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.027 -4.829 10.185 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.096 -6.138 9.874 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.280 -3.561 8.319 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.206 -4.420 8.672 1.00 0.00 H new ATOM 59 N HIS A 6 -2.740 -7.225 5.719 1.00 0.00 N ATOM 60 CA HIS A 6 -3.801 -7.119 4.674 1.00 0.00 C ATOM 61 C HIS A 6 -4.785 -6.000 5.035 1.00 0.00 C ATOM 62 O HIS A 6 -5.065 -5.749 6.189 1.00 0.00 O ATOM 63 CB HIS A 6 -4.558 -8.447 4.583 1.00 0.00 C ATOM 64 CG HIS A 6 -5.728 -8.300 3.649 1.00 0.00 C ATOM 65 ND1 HIS A 6 -5.806 -8.234 2.279 1.00 0.00 N flip ATOM 66 CD2 HIS A 6 -7.036 -8.207 4.108 1.00 0.00 C flip ATOM 67 CE1 HIS A 6 -7.137 -8.104 1.895 1.00 0.00 C flip ATOM 68 NE2 HIS A 6 -7.836 -8.092 3.031 1.00 0.00 N flip ATOM 0 H HIS A 6 -2.553 -8.172 6.049 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.335 -6.891 3.715 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.892 -9.233 4.226 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.905 -8.748 5.572 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -5.011 -8.274 1.642 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -7.353 -8.224 5.140 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -7.523 -8.029 0.889 1.00 0.00 H new ATOM 76 N ASN A 7 -5.315 -5.335 4.041 1.00 0.00 N ATOM 77 CA ASN A 7 -6.294 -4.231 4.287 1.00 0.00 C ATOM 78 C ASN A 7 -5.690 -3.137 5.177 1.00 0.00 C ATOM 79 O ASN A 7 -6.399 -2.275 5.659 1.00 0.00 O ATOM 80 CB ASN A 7 -7.559 -4.784 4.959 1.00 0.00 C ATOM 81 CG ASN A 7 -8.537 -5.298 3.898 1.00 0.00 C ATOM 82 OD1 ASN A 7 -8.406 -4.990 2.730 1.00 0.00 O ATOM 83 ND2 ASN A 7 -9.530 -6.061 4.262 1.00 0.00 N ATOM 0 H ASN A 7 -5.109 -5.511 3.058 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.548 -3.795 3.321 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.294 -5.591 5.642 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.034 -4.005 5.555 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.195 -6.398 3.567 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.641 -6.320 5.242 1.00 0.00 H new ATOM 90 N ARG A 8 -4.401 -3.132 5.392 1.00 0.00 N ATOM 91 CA ARG A 8 -3.816 -2.050 6.243 1.00 0.00 C ATOM 92 C ARG A 8 -3.450 -0.865 5.352 1.00 0.00 C ATOM 93 O ARG A 8 -3.247 -1.000 4.162 1.00 0.00 O ATOM 94 CB ARG A 8 -2.560 -2.531 6.969 1.00 0.00 C ATOM 95 CG ARG A 8 -2.274 -1.611 8.166 1.00 0.00 C ATOM 96 CD ARG A 8 -3.242 -1.923 9.319 1.00 0.00 C ATOM 97 NE ARG A 8 -4.055 -0.711 9.628 1.00 0.00 N ATOM 98 CZ ARG A 8 -3.467 0.404 9.970 1.00 0.00 C ATOM 99 NH1 ARG A 8 -2.166 0.456 10.056 1.00 0.00 N ATOM 100 NH2 ARG A 8 -4.181 1.468 10.225 1.00 0.00 N ATOM 0 H ARG A 8 -3.738 -3.814 5.025 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.555 -1.761 6.990 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.695 -3.557 7.310 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.710 -2.531 6.286 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.245 -1.745 8.499 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.379 -0.568 7.866 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.895 -2.752 9.046 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.684 -2.235 10.202 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.073 -0.753 9.572 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.608 -0.374 9.856 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.707 1.327 10.323 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.198 1.428 10.157 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.721 2.339 10.492 1.00 0.00 H new ATOM 114 N PHE A 9 -3.368 0.292 5.927 1.00 0.00 N ATOM 115 CA PHE A 9 -3.020 1.505 5.141 1.00 0.00 C ATOM 116 C PHE A 9 -1.549 1.456 4.723 1.00 0.00 C ATOM 117 O PHE A 9 -0.697 0.999 5.459 1.00 0.00 O ATOM 118 CB PHE A 9 -3.263 2.751 5.992 1.00 0.00 C ATOM 119 CG PHE A 9 -3.141 3.980 5.124 1.00 0.00 C ATOM 120 CD1 PHE A 9 -1.881 4.523 4.852 1.00 0.00 C ATOM 121 CD2 PHE A 9 -4.290 4.570 4.585 1.00 0.00 C ATOM 122 CE1 PHE A 9 -1.770 5.662 4.043 1.00 0.00 C ATOM 123 CE2 PHE A 9 -4.180 5.706 3.776 1.00 0.00 C ATOM 124 CZ PHE A 9 -2.920 6.253 3.505 1.00 0.00 C ATOM 0 H PHE A 9 -3.529 0.456 6.921 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.645 1.541 4.248 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.254 2.709 6.445 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.541 2.795 6.808 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.994 4.065 5.265 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.262 4.148 4.794 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.798 6.084 3.835 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.067 6.161 3.361 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.835 7.131 2.881 1.00 0.00 H new ATOM 134 N CYS A 10 -1.245 1.935 3.548 1.00 0.00 N ATOM 135 CA CYS A 10 0.170 1.938 3.077 1.00 0.00 C ATOM 136 C CYS A 10 0.377 3.129 2.140 1.00 0.00 C ATOM 137 O CYS A 10 -0.548 3.851 1.825 1.00 0.00 O ATOM 138 CB CYS A 10 0.477 0.623 2.338 1.00 0.00 C ATOM 139 SG CYS A 10 0.908 0.957 0.610 1.00 0.00 S ATOM 0 H CYS A 10 -1.919 2.327 2.890 1.00 0.00 H new ATOM 0 HA CYS A 10 0.844 2.023 3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.299 0.104 2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.389 -0.038 2.383 1.00 0.00 H new ATOM 144 N ASN A 11 1.581 3.330 1.680 1.00 0.00 N ATOM 145 CA ASN A 11 1.846 4.462 0.750 1.00 0.00 C ATOM 146 C ASN A 11 1.781 3.927 -0.680 1.00 0.00 C ATOM 147 O ASN A 11 0.750 3.466 -1.127 1.00 0.00 O ATOM 148 CB ASN A 11 3.237 5.041 1.033 1.00 0.00 C ATOM 149 CG ASN A 11 3.263 5.629 2.448 1.00 0.00 C ATOM 150 OD1 ASN A 11 4.304 5.708 3.068 1.00 0.00 O ATOM 151 ND2 ASN A 11 2.151 6.047 2.990 1.00 0.00 N ATOM 0 H ASN A 11 2.394 2.758 1.909 1.00 0.00 H new ATOM 0 HA ASN A 11 1.106 5.251 0.886 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.994 4.263 0.936 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.478 5.813 0.302 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.158 6.439 3.932 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.275 5.982 2.472 1.00 0.00 H new ATOM 158 N ALA A 12 2.867 3.967 -1.397 1.00 0.00 N ATOM 159 CA ALA A 12 2.852 3.444 -2.795 1.00 0.00 C ATOM 160 C ALA A 12 4.098 3.932 -3.532 1.00 0.00 C ATOM 161 O ALA A 12 4.813 3.160 -4.140 1.00 0.00 O ATOM 162 CB ALA A 12 1.599 3.947 -3.522 1.00 0.00 C ATOM 0 H ALA A 12 3.763 4.337 -1.080 1.00 0.00 H new ATOM 0 HA ALA A 12 2.843 2.354 -2.773 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.592 3.563 -4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.709 3.599 -2.997 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.604 5.037 -3.544 1.00 0.00 H new ATOM 168 N LEU A 13 4.364 5.208 -3.480 1.00 0.00 N ATOM 169 CA LEU A 13 5.566 5.752 -4.174 1.00 0.00 C ATOM 170 C LEU A 13 6.661 5.984 -3.124 1.00 0.00 C ATOM 171 O LEU A 13 7.838 5.961 -3.419 1.00 0.00 O ATOM 172 CB LEU A 13 5.187 7.089 -4.846 1.00 0.00 C ATOM 173 CG LEU A 13 5.999 7.379 -6.144 1.00 0.00 C ATOM 174 CD1 LEU A 13 7.238 6.485 -6.288 1.00 0.00 C ATOM 175 CD2 LEU A 13 5.099 7.163 -7.364 1.00 0.00 C ATOM 0 H LEU A 13 3.800 5.899 -2.986 1.00 0.00 H new ATOM 0 HA LEU A 13 5.926 5.058 -4.934 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.124 7.078 -5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.346 7.902 -4.137 1.00 0.00 H new ATOM 0 HG LEU A 13 6.341 8.412 -6.079 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.761 6.735 -7.211 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.903 6.645 -5.439 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.931 5.440 -6.316 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.664 7.365 -8.274 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.746 6.132 -7.378 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.245 7.838 -7.310 1.00 0.00 H new ATOM 187 N SER A 14 6.282 6.199 -1.891 1.00 0.00 N ATOM 188 CA SER A 14 7.305 6.427 -0.829 1.00 0.00 C ATOM 189 C SER A 14 6.833 5.824 0.497 1.00 0.00 C ATOM 190 O SER A 14 5.801 6.190 1.023 1.00 0.00 O ATOM 191 CB SER A 14 7.521 7.930 -0.650 1.00 0.00 C ATOM 192 OG SER A 14 7.945 8.495 -1.884 1.00 0.00 O ATOM 0 H SER A 14 5.313 6.226 -1.575 1.00 0.00 H new ATOM 0 HA SER A 14 8.239 5.949 -1.126 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.598 8.405 -0.318 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.268 8.112 0.122 1.00 0.00 H new ATOM 0 HG SER A 14 8.083 9.459 -1.772 1.00 0.00 H new ATOM 198 N GLY A 15 7.594 4.910 1.051 1.00 0.00 N ATOM 199 CA GLY A 15 7.211 4.290 2.351 1.00 0.00 C ATOM 200 C GLY A 15 7.167 2.765 2.208 1.00 0.00 C ATOM 201 O GLY A 15 7.225 2.232 1.118 1.00 0.00 O ATOM 0 H GLY A 15 8.468 4.568 0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.927 4.571 3.123 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.237 4.663 2.669 1.00 0.00 H new ATOM 205 N PRO A 16 7.053 2.071 3.313 1.00 0.00 N ATOM 206 CA PRO A 16 6.983 0.582 3.335 1.00 0.00 C ATOM 207 C PRO A 16 5.851 0.041 2.467 1.00 0.00 C ATOM 208 O PRO A 16 4.989 0.768 2.015 1.00 0.00 O ATOM 209 CB PRO A 16 6.734 0.220 4.803 1.00 0.00 C ATOM 210 CG PRO A 16 7.140 1.423 5.587 1.00 0.00 C ATOM 211 CD PRO A 16 6.983 2.637 4.665 1.00 0.00 C ATOM 0 HA PRO A 16 7.899 0.146 2.935 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.686 -0.024 4.974 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.316 -0.654 5.096 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.518 1.531 6.476 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.171 1.330 5.929 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.035 3.147 4.835 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.773 3.369 4.832 1.00 0.00 H new ATOM 219 N ARG A 17 5.863 -1.236 2.228 1.00 0.00 N ATOM 220 CA ARG A 17 4.822 -1.859 1.389 1.00 0.00 C ATOM 221 C ARG A 17 4.475 -3.237 1.944 1.00 0.00 C ATOM 222 O ARG A 17 5.174 -3.777 2.778 1.00 0.00 O ATOM 223 CB ARG A 17 5.349 -1.982 -0.042 1.00 0.00 C ATOM 224 CG ARG A 17 6.709 -2.691 -0.007 1.00 0.00 C ATOM 225 CD ARG A 17 7.335 -2.720 -1.404 1.00 0.00 C ATOM 226 NE ARG A 17 8.823 -2.771 -1.258 1.00 0.00 N ATOM 227 CZ ARG A 17 9.549 -3.569 -1.998 1.00 0.00 C ATOM 228 NH1 ARG A 17 8.990 -4.333 -2.897 1.00 0.00 N ATOM 229 NH2 ARG A 17 10.843 -3.596 -1.836 1.00 0.00 N ATOM 0 H ARG A 17 6.566 -1.882 2.588 1.00 0.00 H new ATOM 0 HA ARG A 17 3.922 -1.245 1.392 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.646 -2.544 -0.656 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.449 -0.995 -0.494 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.376 -2.178 0.686 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.586 -3.709 0.364 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.979 -3.587 -1.960 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.040 -1.836 -1.969 1.00 0.00 H new ATOM 0 HE ARG A 17 9.280 -2.173 -0.569 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.979 -4.311 -3.027 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.565 -4.952 -3.469 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.282 -2.998 -1.136 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.416 -4.215 -2.409 1.00 0.00 H new ATOM 243 N CYS A 18 3.393 -3.806 1.498 1.00 0.00 N ATOM 244 CA CYS A 18 2.999 -5.137 2.011 1.00 0.00 C ATOM 245 C CYS A 18 4.056 -6.170 1.655 1.00 0.00 C ATOM 246 O CYS A 18 4.807 -6.011 0.715 1.00 0.00 O ATOM 247 CB CYS A 18 1.668 -5.541 1.403 1.00 0.00 C ATOM 248 SG CYS A 18 0.397 -5.513 2.687 1.00 0.00 S ATOM 0 H CYS A 18 2.767 -3.404 0.800 1.00 0.00 H new ATOM 0 HA CYS A 18 2.905 -5.086 3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.401 -4.859 0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.741 -6.538 0.968 1.00 0.00 H new ATOM 253 N CYS A 19 4.120 -7.230 2.406 1.00 0.00 N ATOM 254 CA CYS A 19 5.123 -8.272 2.117 1.00 0.00 C ATOM 255 C CYS A 19 4.663 -9.087 0.910 1.00 0.00 C ATOM 256 O CYS A 19 3.730 -8.731 0.208 1.00 0.00 O ATOM 257 CB CYS A 19 5.273 -9.187 3.334 1.00 0.00 C ATOM 258 SG CYS A 19 6.749 -8.713 4.275 1.00 0.00 S ATOM 0 H CYS A 19 3.517 -7.415 3.208 1.00 0.00 H new ATOM 0 HA CYS A 19 6.085 -7.809 1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.388 -9.116 3.966 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.352 -10.226 3.013 1.00 0.00 H new ATOM 263 N SER A 20 5.309 -10.183 0.671 1.00 0.00 N ATOM 264 CA SER A 20 4.931 -11.030 -0.490 1.00 0.00 C ATOM 265 C SER A 20 3.569 -11.671 -0.248 1.00 0.00 C ATOM 266 O SER A 20 3.255 -12.110 0.841 1.00 0.00 O ATOM 267 CB SER A 20 5.985 -12.118 -0.690 1.00 0.00 C ATOM 268 OG SER A 20 5.617 -12.935 -1.794 1.00 0.00 O ATOM 0 H SER A 20 6.087 -10.534 1.230 1.00 0.00 H new ATOM 0 HA SER A 20 4.875 -10.409 -1.384 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.961 -11.666 -0.867 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.073 -12.724 0.212 1.00 0.00 H new ATOM 0 HG SER A 20 6.293 -13.632 -1.925 1.00 0.00 H new ATOM 274 N GLY A 21 2.756 -11.727 -1.268 1.00 0.00 N ATOM 275 CA GLY A 21 1.410 -12.338 -1.125 1.00 0.00 C ATOM 276 C GLY A 21 0.353 -11.245 -0.985 1.00 0.00 C ATOM 277 O GLY A 21 -0.816 -11.483 -1.222 1.00 0.00 O ATOM 0 H GLY A 21 2.971 -11.372 -2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.190 -12.960 -1.993 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.388 -12.990 -0.252 1.00 0.00 H new ATOM 281 N LEU A 22 0.736 -10.044 -0.613 1.00 0.00 N ATOM 282 CA LEU A 22 -0.283 -8.963 -0.481 1.00 0.00 C ATOM 283 C LEU A 22 0.074 -7.856 -1.475 1.00 0.00 C ATOM 284 O LEU A 22 1.129 -7.883 -2.078 1.00 0.00 O ATOM 285 CB LEU A 22 -0.288 -8.408 0.944 1.00 0.00 C ATOM 286 CG LEU A 22 0.451 -9.364 1.892 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.762 -8.646 3.206 1.00 0.00 C ATOM 288 CD2 LEU A 22 -0.427 -10.583 2.179 1.00 0.00 C ATOM 0 H LEU A 22 1.696 -9.773 -0.399 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.277 -9.357 -0.692 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.188 -7.428 0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.314 -8.270 1.284 1.00 0.00 H new ATOM 0 HG LEU A 22 1.381 -9.686 1.423 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.286 -9.326 3.877 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.390 -7.778 3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.168 -8.322 3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.099 -11.260 2.852 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.358 -10.259 2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.649 -11.099 1.245 1.00 0.00 H new ATOM 300 N LYS A 23 -0.782 -6.888 -1.671 1.00 0.00 N ATOM 301 CA LYS A 23 -0.444 -5.815 -2.649 1.00 0.00 C ATOM 302 C LYS A 23 -1.101 -4.503 -2.217 1.00 0.00 C ATOM 303 O LYS A 23 -2.250 -4.476 -1.837 1.00 0.00 O ATOM 304 CB LYS A 23 -0.929 -6.241 -4.032 1.00 0.00 C ATOM 305 CG LYS A 23 0.089 -5.835 -5.105 1.00 0.00 C ATOM 306 CD LYS A 23 -0.312 -6.458 -6.446 1.00 0.00 C ATOM 307 CE LYS A 23 0.750 -6.150 -7.508 1.00 0.00 C ATOM 308 NZ LYS A 23 0.542 -4.772 -8.037 1.00 0.00 N ATOM 0 H LYS A 23 -1.685 -6.794 -1.205 1.00 0.00 H new ATOM 0 HA LYS A 23 0.634 -5.659 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.080 -7.320 -4.055 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.894 -5.780 -4.244 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.128 -4.749 -5.193 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.087 -6.168 -4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.425 -7.536 -6.336 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.279 -6.067 -6.763 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.747 -6.238 -7.076 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.689 -6.875 -8.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.263 -4.564 -8.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.404 -4.703 -8.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.622 -4.086 -7.259 1.00 0.00 H new ATOM 322 N CYS A 24 -0.383 -3.415 -2.264 1.00 0.00 N ATOM 323 CA CYS A 24 -0.988 -2.119 -1.842 1.00 0.00 C ATOM 324 C CYS A 24 -1.765 -1.499 -3.001 1.00 0.00 C ATOM 325 O CYS A 24 -1.209 -1.134 -4.017 1.00 0.00 O ATOM 326 CB CYS A 24 0.110 -1.160 -1.385 1.00 0.00 C ATOM 327 SG CYS A 24 -0.633 0.194 -0.444 1.00 0.00 S ATOM 0 H CYS A 24 0.588 -3.366 -2.573 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.673 -2.302 -1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.838 -1.689 -0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.647 -0.767 -2.248 1.00 0.00 H new ATOM 332 N LYS A 25 -3.054 -1.374 -2.844 1.00 0.00 N ATOM 333 CA LYS A 25 -3.898 -0.781 -3.903 1.00 0.00 C ATOM 334 C LYS A 25 -3.990 0.724 -3.677 1.00 0.00 C ATOM 335 O LYS A 25 -4.615 1.178 -2.745 1.00 0.00 O ATOM 336 CB LYS A 25 -5.293 -1.392 -3.798 1.00 0.00 C ATOM 337 CG LYS A 25 -5.378 -2.678 -4.622 1.00 0.00 C ATOM 338 CD LYS A 25 -5.586 -2.337 -6.102 1.00 0.00 C ATOM 339 CE LYS A 25 -5.801 -3.626 -6.903 1.00 0.00 C ATOM 340 NZ LYS A 25 -6.993 -3.463 -7.781 1.00 0.00 N ATOM 0 H LYS A 25 -3.561 -1.665 -2.008 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.473 -0.977 -4.887 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.525 -1.606 -2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.037 -0.677 -4.150 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.465 -3.260 -4.499 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.201 -3.296 -4.263 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.447 -1.678 -6.216 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.720 -1.799 -6.486 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.919 -3.846 -7.504 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.945 -4.469 -6.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.144 -4.335 -8.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.831 -3.271 -7.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.837 -2.668 -8.434 1.00 0.00 H new ATOM 354 N GLU A 26 -3.379 1.497 -4.522 1.00 0.00 N ATOM 355 CA GLU A 26 -3.431 2.961 -4.359 1.00 0.00 C ATOM 356 C GLU A 26 -4.651 3.512 -5.089 1.00 0.00 C ATOM 357 O GLU A 26 -4.817 3.320 -6.278 1.00 0.00 O ATOM 358 CB GLU A 26 -2.168 3.566 -4.955 1.00 0.00 C ATOM 359 CG GLU A 26 -2.193 5.089 -4.807 1.00 0.00 C ATOM 360 CD GLU A 26 -0.938 5.683 -5.450 1.00 0.00 C ATOM 361 OE1 GLU A 26 -0.258 4.957 -6.156 1.00 0.00 O ATOM 362 OE2 GLU A 26 -0.682 6.855 -5.228 1.00 0.00 O ATOM 0 H GLU A 26 -2.842 1.170 -5.325 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.501 3.214 -3.301 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.289 3.159 -4.455 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.089 3.297 -6.008 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.086 5.497 -5.281 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.239 5.362 -3.753 1.00 0.00 H new ATOM 369 N LEU A 27 -5.504 4.207 -4.387 1.00 0.00 N ATOM 370 CA LEU A 27 -6.712 4.785 -5.034 1.00 0.00 C ATOM 371 C LEU A 27 -6.454 6.273 -5.291 1.00 0.00 C ATOM 372 O LEU A 27 -7.097 6.895 -6.116 1.00 0.00 O ATOM 373 CB LEU A 27 -7.911 4.604 -4.100 1.00 0.00 C ATOM 374 CG LEU A 27 -9.128 4.014 -4.856 1.00 0.00 C ATOM 375 CD1 LEU A 27 -9.699 2.826 -4.076 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.219 5.081 -4.988 1.00 0.00 C ATOM 0 H LEU A 27 -5.414 4.399 -3.389 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.924 4.285 -5.979 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.637 3.945 -3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.183 5.565 -3.663 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.803 3.687 -5.844 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.554 2.416 -4.613 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.933 2.057 -3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.016 3.158 -3.088 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.074 4.663 -5.520 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.532 5.406 -3.996 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.828 5.934 -5.542 1.00 0.00 H new ATOM 388 N SER A 28 -5.501 6.838 -4.595 1.00 0.00 N ATOM 389 CA SER A 28 -5.173 8.278 -4.795 1.00 0.00 C ATOM 390 C SER A 28 -3.954 8.652 -3.944 1.00 0.00 C ATOM 391 O SER A 28 -3.195 7.800 -3.526 1.00 0.00 O ATOM 392 CB SER A 28 -6.364 9.141 -4.393 1.00 0.00 C ATOM 393 OG SER A 28 -6.822 8.746 -3.110 1.00 0.00 O ATOM 0 H SER A 28 -4.935 6.360 -3.894 1.00 0.00 H new ATOM 0 HA SER A 28 -4.946 8.450 -5.847 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.077 10.193 -4.381 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.165 9.038 -5.125 1.00 0.00 H new ATOM 0 HG SER A 28 -6.778 9.510 -2.498 1.00 0.00 H new ATOM 399 N ILE A 29 -3.758 9.920 -3.688 1.00 0.00 N ATOM 400 CA ILE A 29 -2.583 10.348 -2.870 1.00 0.00 C ATOM 401 C ILE A 29 -2.742 9.849 -1.433 1.00 0.00 C ATOM 402 O ILE A 29 -1.772 9.574 -0.756 1.00 0.00 O ATOM 403 CB ILE A 29 -2.435 11.898 -2.870 1.00 0.00 C ATOM 404 CG1 ILE A 29 -2.453 12.456 -1.432 1.00 0.00 C ATOM 405 CG2 ILE A 29 -3.569 12.564 -3.651 1.00 0.00 C ATOM 406 CD1 ILE A 29 -2.120 13.954 -1.447 1.00 0.00 C ATOM 0 H ILE A 29 -4.361 10.677 -4.010 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.685 9.916 -3.313 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.480 12.121 -3.345 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.434 12.297 -0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.731 11.920 -0.816 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.437 13.646 -3.632 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.554 12.214 -4.683 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.525 12.307 -3.195 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.135 14.340 -0.428 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.129 14.102 -1.877 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.859 14.485 -2.047 1.00 0.00 H new ATOM 418 N TRP A 30 -3.948 9.776 -0.943 1.00 0.00 N ATOM 419 CA TRP A 30 -4.152 9.352 0.465 1.00 0.00 C ATOM 420 C TRP A 30 -5.215 8.259 0.567 1.00 0.00 C ATOM 421 O TRP A 30 -5.946 8.181 1.534 1.00 0.00 O ATOM 422 CB TRP A 30 -4.562 10.580 1.283 1.00 0.00 C ATOM 423 CG TRP A 30 -5.966 11.017 0.958 1.00 0.00 C ATOM 424 CD1 TRP A 30 -6.940 11.140 1.879 1.00 0.00 C ATOM 425 CD2 TRP A 30 -6.571 11.424 -0.318 1.00 0.00 C ATOM 426 NE1 TRP A 30 -8.095 11.577 1.266 1.00 0.00 N ATOM 427 CE2 TRP A 30 -7.921 11.767 -0.081 1.00 0.00 C ATOM 428 CE3 TRP A 30 -6.103 11.525 -1.638 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -8.765 12.193 -1.103 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -6.955 11.959 -2.672 1.00 0.00 C ATOM 431 CH2 TRP A 30 -8.281 12.291 -2.401 1.00 0.00 C ATOM 0 H TRP A 30 -4.801 9.992 -1.459 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.224 8.934 0.855 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.488 10.351 2.346 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.870 11.398 1.084 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.833 10.929 2.933 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -8.975 11.740 1.756 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.079 11.267 -1.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -9.792 12.446 -0.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -6.578 12.035 -3.681 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -8.930 12.623 -3.198 1.00 0.00 H new ATOM 442 N ASP A 31 -5.288 7.395 -0.407 1.00 0.00 N ATOM 443 CA ASP A 31 -6.278 6.290 -0.349 1.00 0.00 C ATOM 444 C ASP A 31 -5.630 5.023 -0.914 1.00 0.00 C ATOM 445 O ASP A 31 -5.844 4.656 -2.050 1.00 0.00 O ATOM 446 CB ASP A 31 -7.508 6.671 -1.169 1.00 0.00 C ATOM 447 CG ASP A 31 -8.599 5.618 -0.972 1.00 0.00 C ATOM 448 OD1 ASP A 31 -8.257 4.498 -0.632 1.00 0.00 O ATOM 449 OD2 ASP A 31 -9.757 5.951 -1.164 1.00 0.00 O ATOM 0 H ASP A 31 -4.702 7.409 -1.242 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.588 6.109 0.680 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.874 7.651 -0.862 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.246 6.745 -2.224 1.00 0.00 H new ATOM 454 N SER A 32 -4.833 4.357 -0.121 1.00 0.00 N ATOM 455 CA SER A 32 -4.154 3.111 -0.589 1.00 0.00 C ATOM 456 C SER A 32 -4.250 2.062 0.528 1.00 0.00 C ATOM 457 O SER A 32 -4.056 2.379 1.685 1.00 0.00 O ATOM 458 CB SER A 32 -2.680 3.414 -0.865 1.00 0.00 C ATOM 459 OG SER A 32 -2.097 2.320 -1.560 1.00 0.00 O ATOM 0 H SER A 32 -4.621 4.625 0.840 1.00 0.00 H new ATOM 0 HA SER A 32 -4.626 2.742 -1.499 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.589 4.325 -1.456 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.151 3.588 0.072 1.00 0.00 H new ATOM 0 HG SER A 32 -1.976 1.568 -0.943 1.00 0.00 H new ATOM 465 N ARG A 33 -4.543 0.819 0.221 1.00 0.00 N ATOM 466 CA ARG A 33 -4.635 -0.198 1.309 1.00 0.00 C ATOM 467 C ARG A 33 -4.117 -1.538 0.796 1.00 0.00 C ATOM 468 O ARG A 33 -4.206 -1.842 -0.378 1.00 0.00 O ATOM 469 CB ARG A 33 -6.089 -0.334 1.775 1.00 0.00 C ATOM 470 CG ARG A 33 -6.516 0.951 2.487 1.00 0.00 C ATOM 471 CD ARG A 33 -7.961 0.817 2.970 1.00 0.00 C ATOM 472 NE ARG A 33 -8.388 2.090 3.616 1.00 0.00 N ATOM 473 CZ ARG A 33 -9.476 2.126 4.332 1.00 0.00 C ATOM 474 NH1 ARG A 33 -10.184 1.041 4.495 1.00 0.00 N ATOM 475 NH2 ARG A 33 -9.853 3.243 4.890 1.00 0.00 N ATOM 0 H ARG A 33 -4.719 0.472 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.026 0.120 2.156 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.740 -0.524 0.921 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.189 -1.186 2.447 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.856 1.146 3.333 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.426 1.800 1.810 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.616 0.585 2.131 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.044 -0.008 3.677 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.828 2.934 3.498 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.885 0.167 4.062 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.036 1.067 5.055 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.296 4.088 4.766 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.705 3.271 5.450 1.00 0.00 H new ATOM 489 N CYS A 34 -3.567 -2.341 1.661 1.00 0.00 N ATOM 490 CA CYS A 34 -3.036 -3.652 1.213 1.00 0.00 C ATOM 491 C CYS A 34 -4.155 -4.527 0.668 1.00 0.00 C ATOM 492 O CYS A 34 -5.037 -4.958 1.384 1.00 0.00 O ATOM 493 CB CYS A 34 -2.357 -4.366 2.368 1.00 0.00 C ATOM 494 SG CYS A 34 -1.362 -5.716 1.721 1.00 0.00 S ATOM 0 H CYS A 34 -3.463 -2.145 2.657 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.310 -3.470 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.730 -3.669 2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.103 -4.749 3.064 1.00 0.00 H new ATOM 499 N LEU A 35 -4.101 -4.800 -0.601 1.00 0.00 N ATOM 500 CA LEU A 35 -5.134 -5.671 -1.236 1.00 0.00 C ATOM 501 C LEU A 35 -4.430 -6.741 -2.077 1.00 0.00 C ATOM 502 O LEU A 35 -3.969 -6.474 -3.169 1.00 0.00 O ATOM 503 CB LEU A 35 -6.039 -4.818 -2.139 1.00 0.00 C ATOM 504 CG LEU A 35 -7.494 -4.820 -1.622 1.00 0.00 C ATOM 505 CD1 LEU A 35 -7.852 -3.435 -1.083 1.00 0.00 C ATOM 506 CD2 LEU A 35 -8.447 -5.167 -2.769 1.00 0.00 C ATOM 0 H LEU A 35 -3.380 -4.456 -1.236 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.742 -6.147 -0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.663 -3.795 -2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.010 -5.204 -3.158 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.587 -5.560 -0.827 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -8.879 -3.441 -0.719 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -7.179 -3.178 -0.265 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.753 -2.698 -1.880 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.473 -5.168 -2.402 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -8.346 -4.427 -3.562 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -8.201 -6.154 -3.160 1.00 0.00 H new HETATM 518 N NH2 A 36 -4.324 -7.954 -1.606 1.00 0.00 N TER 521 NH2 A 36