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 HE2:sc= -3.84! C(o=-3.8!,f=-8.8!) USER MOD Single : A 7 ASN : amide:sc= -0.569 K(o=-0.57,f=-2.3!) USER MOD Single : A 11 ASN : amide:sc= -5.64! C(o=-5.6!,f=-15!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 -165:sc= 0.846 USER MOD Single : A 32 SER OG : rot 104:sc= 0.356 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.427 -12.268 8.087 1.00 0.00 N ATOM 2 CA GLY A 1 2.974 -11.535 9.265 1.00 0.00 C ATOM 3 C GLY A 1 4.237 -10.778 8.853 1.00 0.00 C ATOM 4 O GLY A 1 5.304 -10.987 9.394 1.00 0.00 O ATOM 0 H1 GLY A 1 1.568 -12.783 8.367 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.194 -11.590 7.334 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.137 -12.943 7.738 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.230 -10.839 9.651 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.203 -12.235 10.068 1.00 0.00 H new ATOM 9 N GLY A 2 4.123 -9.899 7.896 1.00 0.00 N ATOM 10 CA GLY A 2 5.312 -9.124 7.443 1.00 0.00 C ATOM 11 C GLY A 2 4.843 -7.859 6.741 1.00 0.00 C ATOM 12 O GLY A 2 3.663 -7.659 6.535 1.00 0.00 O ATOM 0 H GLY A 2 3.254 -9.683 7.407 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.942 -8.870 8.295 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.918 -9.727 6.767 1.00 0.00 H new ATOM 16 N CYS A 3 5.754 -7.003 6.369 1.00 0.00 N ATOM 17 CA CYS A 3 5.351 -5.753 5.675 1.00 0.00 C ATOM 18 C CYS A 3 4.146 -5.146 6.360 1.00 0.00 C ATOM 19 O CYS A 3 3.970 -5.196 7.562 1.00 0.00 O ATOM 20 CB CYS A 3 4.947 -6.065 4.229 1.00 0.00 C ATOM 21 SG CYS A 3 3.231 -6.660 4.172 1.00 0.00 S ATOM 0 H CYS A 3 6.757 -7.116 6.516 1.00 0.00 H new ATOM 0 HA CYS A 3 6.195 -5.064 5.700 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.050 -5.171 3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.615 -6.818 3.811 1.00 0.00 H new ATOM 26 N LEU A 4 3.321 -4.584 5.555 1.00 0.00 N ATOM 27 CA LEU A 4 2.089 -3.949 6.014 1.00 0.00 C ATOM 28 C LEU A 4 0.960 -4.992 6.004 1.00 0.00 C ATOM 29 O LEU A 4 0.699 -5.610 4.994 1.00 0.00 O ATOM 30 CB LEU A 4 1.750 -2.843 5.008 1.00 0.00 C ATOM 31 CG LEU A 4 2.172 -1.424 5.488 1.00 0.00 C ATOM 32 CD1 LEU A 4 1.022 -0.429 5.312 1.00 0.00 C ATOM 33 CD2 LEU A 4 2.608 -1.403 6.957 1.00 0.00 C ATOM 0 H LEU A 4 3.461 -4.538 4.546 1.00 0.00 H new ATOM 0 HA LEU A 4 2.204 -3.545 7.020 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.243 -3.060 4.060 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.677 -2.851 4.818 1.00 0.00 H new ATOM 0 HG LEU A 4 3.023 -1.138 4.870 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.338 0.557 5.654 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.744 -0.376 4.259 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.164 -0.758 5.898 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.891 -0.389 7.238 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.783 -1.737 7.586 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.460 -2.069 7.093 1.00 0.00 H new ATOM 45 N PRO A 5 0.286 -5.179 7.110 1.00 0.00 N ATOM 46 CA PRO A 5 -0.838 -6.158 7.203 1.00 0.00 C ATOM 47 C PRO A 5 -1.909 -5.923 6.131 1.00 0.00 C ATOM 48 O PRO A 5 -2.159 -4.814 5.703 1.00 0.00 O ATOM 49 CB PRO A 5 -1.427 -5.916 8.597 1.00 0.00 C ATOM 50 CG PRO A 5 -0.329 -5.285 9.388 1.00 0.00 C ATOM 51 CD PRO A 5 0.527 -4.500 8.394 1.00 0.00 C ATOM 0 HA PRO A 5 -0.489 -7.179 7.046 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.299 -5.265 8.547 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.753 -6.851 9.053 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.734 -4.626 10.156 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.266 -6.042 9.899 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.233 -3.451 8.353 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.582 -4.525 8.668 1.00 0.00 H new ATOM 59 N HIS A 6 -2.535 -6.969 5.685 1.00 0.00 N ATOM 60 CA HIS A 6 -3.578 -6.827 4.635 1.00 0.00 C ATOM 61 C HIS A 6 -4.536 -5.684 4.989 1.00 0.00 C ATOM 62 O HIS A 6 -4.924 -5.507 6.126 1.00 0.00 O ATOM 63 CB HIS A 6 -4.358 -8.140 4.536 1.00 0.00 C ATOM 64 CG HIS A 6 -5.175 -8.157 3.275 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.474 -8.640 3.246 1.00 0.00 N ATOM 66 CD2 HIS A 6 -4.890 -7.768 1.988 1.00 0.00 C ATOM 67 CE1 HIS A 6 -6.919 -8.535 1.980 1.00 0.00 C ATOM 68 NE2 HIS A 6 -5.991 -8.012 1.178 1.00 0.00 N ATOM 0 H HIS A 6 -2.369 -7.924 6.003 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.104 -6.600 3.680 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.668 -8.984 4.544 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.009 -8.252 5.403 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -6.998 -9.008 4.040 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -3.955 -7.339 1.658 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -7.904 -8.836 1.655 1.00 0.00 H new ATOM 76 N ASN A 7 -4.926 -4.922 4.003 1.00 0.00 N ATOM 77 CA ASN A 7 -5.874 -3.790 4.224 1.00 0.00 C ATOM 78 C ASN A 7 -5.294 -2.718 5.165 1.00 0.00 C ATOM 79 O ASN A 7 -6.033 -2.018 5.827 1.00 0.00 O ATOM 80 CB ASN A 7 -7.176 -4.334 4.816 1.00 0.00 C ATOM 81 CG ASN A 7 -8.259 -3.256 4.739 1.00 0.00 C ATOM 82 OD1 ASN A 7 -8.206 -2.386 3.894 1.00 0.00 O ATOM 83 ND2 ASN A 7 -9.245 -3.276 5.593 1.00 0.00 N ATOM 0 H ASN A 7 -4.622 -5.038 3.036 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.056 -3.316 3.259 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.493 -5.223 4.271 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.020 -4.635 5.852 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.971 -2.561 5.551 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.290 -4.007 6.303 1.00 0.00 H new ATOM 90 N ARG A 8 -3.994 -2.550 5.210 1.00 0.00 N ATOM 91 CA ARG A 8 -3.409 -1.486 6.083 1.00 0.00 C ATOM 92 C ARG A 8 -3.000 -0.289 5.218 1.00 0.00 C ATOM 93 O ARG A 8 -2.847 -0.401 4.021 1.00 0.00 O ATOM 94 CB ARG A 8 -2.185 -2.036 6.825 1.00 0.00 C ATOM 95 CG ARG A 8 -2.523 -2.282 8.303 1.00 0.00 C ATOM 96 CD ARG A 8 -2.337 -0.977 9.086 1.00 0.00 C ATOM 97 NE ARG A 8 -2.543 -1.228 10.541 1.00 0.00 N ATOM 98 CZ ARG A 8 -2.058 -0.394 11.419 1.00 0.00 C ATOM 99 NH1 ARG A 8 -1.382 0.651 11.023 1.00 0.00 N ATOM 100 NH2 ARG A 8 -2.243 -0.606 12.693 1.00 0.00 N ATOM 0 H ARG A 8 -3.317 -3.101 4.683 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.151 -1.168 6.815 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.857 -2.966 6.360 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.357 -1.331 6.747 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.550 -2.635 8.400 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.878 -3.060 8.711 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.337 -0.578 8.914 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.044 -0.226 8.733 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.062 -2.050 10.849 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.233 0.815 10.027 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.003 1.303 11.709 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.767 -1.424 13.003 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.863 0.047 13.379 1.00 0.00 H new ATOM 114 N PHE A 9 -2.826 0.856 5.823 1.00 0.00 N ATOM 115 CA PHE A 9 -2.434 2.074 5.049 1.00 0.00 C ATOM 116 C PHE A 9 -1.096 1.836 4.343 1.00 0.00 C ATOM 117 O PHE A 9 -0.056 1.829 4.964 1.00 0.00 O ATOM 118 CB PHE A 9 -2.300 3.241 6.036 1.00 0.00 C ATOM 119 CG PHE A 9 -1.490 4.362 5.424 1.00 0.00 C ATOM 120 CD1 PHE A 9 -2.034 5.156 4.410 1.00 0.00 C ATOM 121 CD2 PHE A 9 -0.188 4.606 5.881 1.00 0.00 C ATOM 122 CE1 PHE A 9 -1.276 6.194 3.852 1.00 0.00 C ATOM 123 CE2 PHE A 9 0.569 5.641 5.324 1.00 0.00 C ATOM 124 CZ PHE A 9 0.025 6.437 4.310 1.00 0.00 C ATOM 0 H PHE A 9 -2.939 1.002 6.826 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.188 2.300 4.294 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.289 3.607 6.311 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.821 2.897 6.953 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.038 4.969 4.057 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.232 3.993 6.665 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.695 6.807 3.068 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.573 5.826 5.676 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.608 7.238 3.881 1.00 0.00 H new ATOM 134 N CYS A 10 -1.121 1.647 3.043 1.00 0.00 N ATOM 135 CA CYS A 10 0.149 1.400 2.292 1.00 0.00 C ATOM 136 C CYS A 10 0.122 2.077 0.926 1.00 0.00 C ATOM 137 O CYS A 10 -0.907 2.197 0.293 1.00 0.00 O ATOM 138 CB CYS A 10 0.326 -0.108 2.073 1.00 0.00 C ATOM 139 SG CYS A 10 -0.628 -0.662 0.622 1.00 0.00 S ATOM 0 H CYS A 10 -1.966 1.654 2.472 1.00 0.00 H new ATOM 0 HA CYS A 10 0.971 1.809 2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.382 -0.339 1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.002 -0.651 2.960 1.00 0.00 H new ATOM 144 N ASN A 11 1.274 2.470 0.455 1.00 0.00 N ATOM 145 CA ASN A 11 1.380 3.092 -0.893 1.00 0.00 C ATOM 146 C ASN A 11 2.494 2.350 -1.639 1.00 0.00 C ATOM 147 O ASN A 11 3.488 1.969 -1.053 1.00 0.00 O ATOM 148 CB ASN A 11 1.738 4.572 -0.766 1.00 0.00 C ATOM 149 CG ASN A 11 0.769 5.261 0.198 1.00 0.00 C ATOM 150 OD1 ASN A 11 0.058 4.608 0.935 1.00 0.00 O ATOM 151 ND2 ASN A 11 0.699 6.563 0.217 1.00 0.00 N ATOM 0 H ASN A 11 2.159 2.385 0.956 1.00 0.00 H new ATOM 0 HA ASN A 11 0.433 3.021 -1.427 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.761 4.678 -0.405 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.694 5.051 -1.744 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.049 7.030 0.849 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.295 7.115 -0.400 1.00 0.00 H new ATOM 158 N ALA A 12 2.339 2.119 -2.909 1.00 0.00 N ATOM 159 CA ALA A 12 3.394 1.378 -3.655 1.00 0.00 C ATOM 160 C ALA A 12 4.737 2.084 -3.509 1.00 0.00 C ATOM 161 O ALA A 12 5.759 1.462 -3.300 1.00 0.00 O ATOM 162 CB ALA A 12 3.020 1.308 -5.137 1.00 0.00 C ATOM 0 H ALA A 12 1.533 2.408 -3.463 1.00 0.00 H new ATOM 0 HA ALA A 12 3.473 0.371 -3.246 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.793 0.766 -5.682 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.067 0.791 -5.248 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.934 2.318 -5.539 1.00 0.00 H new ATOM 168 N LEU A 13 4.747 3.378 -3.660 1.00 0.00 N ATOM 169 CA LEU A 13 6.025 4.137 -3.577 1.00 0.00 C ATOM 170 C LEU A 13 6.131 4.911 -2.255 1.00 0.00 C ATOM 171 O LEU A 13 7.212 5.108 -1.738 1.00 0.00 O ATOM 172 CB LEU A 13 6.063 5.116 -4.747 1.00 0.00 C ATOM 173 CG LEU A 13 7.320 5.988 -4.666 1.00 0.00 C ATOM 174 CD1 LEU A 13 8.569 5.100 -4.726 1.00 0.00 C ATOM 175 CD2 LEU A 13 7.333 6.969 -5.843 1.00 0.00 C ATOM 0 H LEU A 13 3.919 3.946 -3.839 1.00 0.00 H new ATOM 0 HA LEU A 13 6.862 3.441 -3.619 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.051 4.568 -5.689 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.173 5.745 -4.733 1.00 0.00 H new ATOM 0 HG LEU A 13 7.317 6.542 -3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.462 5.723 -4.668 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.559 4.401 -3.889 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.575 4.544 -5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.226 7.591 -5.788 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.335 6.413 -6.780 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.447 7.602 -5.799 1.00 0.00 H new ATOM 187 N SER A 14 5.037 5.372 -1.713 1.00 0.00 N ATOM 188 CA SER A 14 5.119 6.150 -0.438 1.00 0.00 C ATOM 189 C SER A 14 4.980 5.208 0.763 1.00 0.00 C ATOM 190 O SER A 14 4.599 4.061 0.629 1.00 0.00 O ATOM 191 CB SER A 14 4.010 7.207 -0.405 1.00 0.00 C ATOM 192 OG SER A 14 3.908 7.820 -1.684 1.00 0.00 O ATOM 0 H SER A 14 4.098 5.247 -2.091 1.00 0.00 H new ATOM 0 HA SER A 14 6.088 6.646 -0.385 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.060 6.746 -0.133 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.229 7.957 0.354 1.00 0.00 H new ATOM 0 HG SER A 14 3.198 8.496 -1.667 1.00 0.00 H new ATOM 198 N GLY A 15 5.294 5.685 1.938 1.00 0.00 N ATOM 199 CA GLY A 15 5.190 4.834 3.154 1.00 0.00 C ATOM 200 C GLY A 15 5.783 3.448 2.883 1.00 0.00 C ATOM 201 O GLY A 15 6.373 3.201 1.850 1.00 0.00 O ATOM 0 H GLY A 15 5.621 6.636 2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.716 5.307 3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.146 4.739 3.452 1.00 0.00 H new ATOM 205 N PRO A 16 5.614 2.552 3.817 1.00 0.00 N ATOM 206 CA PRO A 16 6.119 1.152 3.713 1.00 0.00 C ATOM 207 C PRO A 16 5.470 0.385 2.558 1.00 0.00 C ATOM 208 O PRO A 16 4.485 0.809 1.987 1.00 0.00 O ATOM 209 CB PRO A 16 5.757 0.495 5.051 1.00 0.00 C ATOM 210 CG PRO A 16 5.314 1.597 5.960 1.00 0.00 C ATOM 211 CD PRO A 16 4.920 2.791 5.084 1.00 0.00 C ATOM 0 HA PRO A 16 7.190 1.142 3.512 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.964 -0.241 4.919 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.615 -0.031 5.469 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.470 1.274 6.570 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.115 1.873 6.646 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.840 2.842 4.943 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.228 3.734 5.535 1.00 0.00 H new ATOM 219 N ARG A 17 6.031 -0.741 2.215 1.00 0.00 N ATOM 220 CA ARG A 17 5.490 -1.558 1.107 1.00 0.00 C ATOM 221 C ARG A 17 4.918 -2.861 1.669 1.00 0.00 C ATOM 222 O ARG A 17 5.420 -3.392 2.634 1.00 0.00 O ATOM 223 CB ARG A 17 6.609 -1.885 0.133 1.00 0.00 C ATOM 224 CG ARG A 17 7.468 -0.643 -0.115 1.00 0.00 C ATOM 225 CD ARG A 17 8.633 -1.013 -1.034 1.00 0.00 C ATOM 226 NE ARG A 17 9.538 -1.963 -0.323 1.00 0.00 N ATOM 227 CZ ARG A 17 10.195 -2.875 -0.990 1.00 0.00 C ATOM 228 NH1 ARG A 17 10.090 -2.941 -2.289 1.00 0.00 N ATOM 229 NH2 ARG A 17 10.964 -3.719 -0.355 1.00 0.00 N ATOM 0 H ARG A 17 6.857 -1.132 2.668 1.00 0.00 H new ATOM 0 HA ARG A 17 4.704 -1.003 0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.226 -2.690 0.532 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.190 -2.241 -0.808 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.867 0.145 -0.569 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.845 -0.252 0.830 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.258 -1.467 -1.951 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.182 -0.117 -1.323 1.00 0.00 H new ATOM 0 HE ARG A 17 9.644 -1.900 0.689 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.494 -2.280 -2.787 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.604 -3.654 -2.807 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.051 -3.666 0.660 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.477 -4.431 -0.874 1.00 0.00 H new ATOM 243 N CYS A 18 3.871 -3.379 1.078 1.00 0.00 N ATOM 244 CA CYS A 18 3.274 -4.635 1.578 1.00 0.00 C ATOM 245 C CYS A 18 4.194 -5.812 1.290 1.00 0.00 C ATOM 246 O CYS A 18 5.117 -5.727 0.504 1.00 0.00 O ATOM 247 CB CYS A 18 1.953 -4.865 0.870 1.00 0.00 C ATOM 248 SG CYS A 18 1.053 -3.310 0.634 1.00 0.00 S ATOM 0 H CYS A 18 3.407 -2.975 0.264 1.00 0.00 H new ATOM 0 HA CYS A 18 3.125 -4.553 2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.133 -5.334 -0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.342 -5.557 1.450 1.00 0.00 H new ATOM 253 N CYS A 19 3.939 -6.912 1.935 1.00 0.00 N ATOM 254 CA CYS A 19 4.791 -8.116 1.719 1.00 0.00 C ATOM 255 C CYS A 19 4.311 -8.846 0.462 1.00 0.00 C ATOM 256 O CYS A 19 3.264 -8.544 -0.077 1.00 0.00 O ATOM 257 CB CYS A 19 4.723 -9.067 2.932 1.00 0.00 C ATOM 258 SG CYS A 19 3.330 -8.675 4.031 1.00 0.00 S ATOM 0 H CYS A 19 3.178 -7.032 2.603 1.00 0.00 H new ATOM 0 HA CYS A 19 5.826 -7.798 1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.629 -10.095 2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.655 -9.005 3.493 1.00 0.00 H new ATOM 263 N SER A 20 5.067 -9.798 -0.020 1.00 0.00 N ATOM 264 CA SER A 20 4.640 -10.526 -1.249 1.00 0.00 C ATOM 265 C SER A 20 3.484 -11.454 -0.920 1.00 0.00 C ATOM 266 O SER A 20 3.294 -12.489 -1.529 1.00 0.00 O ATOM 267 CB SER A 20 5.807 -11.329 -1.824 1.00 0.00 C ATOM 268 OG SER A 20 6.783 -10.436 -2.342 1.00 0.00 O ATOM 0 H SER A 20 5.955 -10.100 0.381 1.00 0.00 H new ATOM 0 HA SER A 20 4.317 -9.799 -1.994 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.247 -11.957 -1.050 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.452 -11.994 -2.611 1.00 0.00 H new ATOM 0 HG SER A 20 7.533 -10.949 -2.710 1.00 0.00 H new ATOM 274 N GLY A 21 2.699 -11.060 0.025 1.00 0.00 N ATOM 275 CA GLY A 21 1.508 -11.860 0.420 1.00 0.00 C ATOM 276 C GLY A 21 0.292 -10.950 0.309 1.00 0.00 C ATOM 277 O GLY A 21 -0.833 -11.350 0.534 1.00 0.00 O ATOM 0 H GLY A 21 2.829 -10.199 0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.397 -12.729 -0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.617 -12.233 1.438 1.00 0.00 H new ATOM 281 N LEU A 22 0.528 -9.712 -0.038 1.00 0.00 N ATOM 282 CA LEU A 22 -0.586 -8.736 -0.170 1.00 0.00 C ATOM 283 C LEU A 22 -0.290 -7.816 -1.358 1.00 0.00 C ATOM 284 O LEU A 22 0.713 -7.960 -2.029 1.00 0.00 O ATOM 285 CB LEU A 22 -0.687 -7.888 1.107 1.00 0.00 C ATOM 286 CG LEU A 22 -0.147 -8.667 2.315 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.030 -7.701 3.486 1.00 0.00 C ATOM 288 CD2 LEU A 22 -1.130 -9.784 2.708 1.00 0.00 C ATOM 0 H LEU A 22 1.455 -9.335 -0.237 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.525 -9.268 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.124 -6.963 0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.725 -7.607 1.283 1.00 0.00 H new ATOM 0 HG LEU A 22 0.811 -9.120 2.058 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.413 -8.243 4.350 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.734 -6.917 3.208 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.931 -7.253 3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.737 -10.330 3.566 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.094 -9.346 2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.257 -10.469 1.869 1.00 0.00 H new ATOM 300 N LYS A 23 -1.144 -6.865 -1.614 1.00 0.00 N ATOM 301 CA LYS A 23 -0.904 -5.925 -2.749 1.00 0.00 C ATOM 302 C LYS A 23 -1.294 -4.512 -2.325 1.00 0.00 C ATOM 303 O LYS A 23 -2.321 -4.297 -1.725 1.00 0.00 O ATOM 304 CB LYS A 23 -1.726 -6.379 -3.949 1.00 0.00 C ATOM 305 CG LYS A 23 -0.849 -7.211 -4.901 1.00 0.00 C ATOM 306 CD LYS A 23 -1.707 -8.234 -5.656 1.00 0.00 C ATOM 307 CE LYS A 23 -1.882 -9.490 -4.794 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.628 -10.525 -5.563 1.00 0.00 N ATOM 0 H LYS A 23 -2.000 -6.696 -1.086 1.00 0.00 H new ATOM 0 HA LYS A 23 0.150 -5.923 -3.025 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.578 -6.971 -3.614 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.127 -5.512 -4.474 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.345 -6.554 -5.610 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.072 -7.725 -4.335 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.680 -7.804 -5.893 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.234 -8.493 -6.603 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.908 -9.877 -4.495 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.421 -9.243 -3.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.745 -11.376 -4.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.563 -10.155 -5.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.097 -10.768 -6.423 1.00 0.00 H new ATOM 322 N CYS A 24 -0.476 -3.546 -2.627 1.00 0.00 N ATOM 323 CA CYS A 24 -0.798 -2.149 -2.227 1.00 0.00 C ATOM 324 C CYS A 24 -1.781 -1.535 -3.224 1.00 0.00 C ATOM 325 O CYS A 24 -1.513 -1.434 -4.405 1.00 0.00 O ATOM 326 CB CYS A 24 0.498 -1.329 -2.180 1.00 0.00 C ATOM 327 SG CYS A 24 0.366 0.050 -0.997 1.00 0.00 S ATOM 0 H CYS A 24 0.402 -3.662 -3.133 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.261 -2.146 -1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.329 -1.975 -1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.720 -0.939 -3.173 1.00 0.00 H new ATOM 332 N LYS A 25 -2.916 -1.114 -2.740 1.00 0.00 N ATOM 333 CA LYS A 25 -3.932 -0.489 -3.622 1.00 0.00 C ATOM 334 C LYS A 25 -3.646 1.004 -3.693 1.00 0.00 C ATOM 335 O LYS A 25 -4.030 1.748 -2.819 1.00 0.00 O ATOM 336 CB LYS A 25 -5.327 -0.715 -3.023 1.00 0.00 C ATOM 337 CG LYS A 25 -6.096 -1.750 -3.846 1.00 0.00 C ATOM 338 CD LYS A 25 -6.651 -1.084 -5.111 1.00 0.00 C ATOM 339 CE LYS A 25 -6.935 -2.143 -6.183 1.00 0.00 C ATOM 340 NZ LYS A 25 -5.847 -2.107 -7.202 1.00 0.00 N ATOM 0 H LYS A 25 -3.183 -1.179 -1.758 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.894 -0.927 -4.619 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.237 -1.055 -1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.878 0.225 -3.002 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.439 -2.577 -4.115 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.910 -2.169 -3.255 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.566 -0.541 -4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.936 -0.354 -5.490 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.993 -3.132 -5.729 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.899 -1.952 -6.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.032 -2.823 -7.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.813 -1.165 -7.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.935 -2.308 -6.744 1.00 0.00 H new ATOM 354 N GLU A 26 -2.962 1.442 -4.714 1.00 0.00 N ATOM 355 CA GLU A 26 -2.638 2.880 -4.830 1.00 0.00 C ATOM 356 C GLU A 26 -3.745 3.592 -5.605 1.00 0.00 C ATOM 357 O GLU A 26 -3.935 3.367 -6.784 1.00 0.00 O ATOM 358 CB GLU A 26 -1.302 3.063 -5.564 1.00 0.00 C ATOM 359 CG GLU A 26 -0.542 1.735 -5.614 1.00 0.00 C ATOM 360 CD GLU A 26 -1.158 0.828 -6.683 1.00 0.00 C ATOM 361 OE1 GLU A 26 -2.076 1.271 -7.350 1.00 0.00 O ATOM 362 OE2 GLU A 26 -0.697 -0.295 -6.814 1.00 0.00 O ATOM 0 H GLU A 26 -2.614 0.857 -5.474 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.557 3.307 -3.830 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.481 3.427 -6.576 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.700 3.817 -5.056 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.510 1.915 -5.838 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.582 1.245 -4.641 1.00 0.00 H new ATOM 369 N LEU A 27 -4.469 4.452 -4.950 1.00 0.00 N ATOM 370 CA LEU A 27 -5.564 5.193 -5.635 1.00 0.00 C ATOM 371 C LEU A 27 -5.324 6.694 -5.461 1.00 0.00 C ATOM 372 O LEU A 27 -5.699 7.497 -6.292 1.00 0.00 O ATOM 373 CB LEU A 27 -6.899 4.789 -5.015 1.00 0.00 C ATOM 374 CG LEU A 27 -7.867 4.251 -6.093 1.00 0.00 C ATOM 375 CD1 LEU A 27 -8.581 3.001 -5.570 1.00 0.00 C ATOM 376 CD2 LEU A 27 -8.909 5.321 -6.429 1.00 0.00 C ATOM 0 H LEU A 27 -4.349 4.676 -3.962 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.583 4.956 -6.699 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -6.735 4.026 -4.254 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.347 5.647 -4.514 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.298 3.999 -6.988 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.262 2.625 -6.333 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.844 2.234 -5.332 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.145 3.253 -4.672 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.590 4.939 -7.189 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.473 5.575 -5.531 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -8.407 6.212 -6.806 1.00 0.00 H new ATOM 388 N SER A 28 -4.682 7.069 -4.391 1.00 0.00 N ATOM 389 CA SER A 28 -4.389 8.509 -4.154 1.00 0.00 C ATOM 390 C SER A 28 -3.516 8.650 -2.917 1.00 0.00 C ATOM 391 O SER A 28 -2.879 7.714 -2.476 1.00 0.00 O ATOM 392 CB SER A 28 -5.676 9.293 -3.929 1.00 0.00 C ATOM 393 OG SER A 28 -5.387 10.684 -3.951 1.00 0.00 O ATOM 0 H SER A 28 -4.346 6.436 -3.666 1.00 0.00 H new ATOM 0 HA SER A 28 -3.877 8.903 -5.032 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.404 9.049 -4.702 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.121 9.017 -2.973 1.00 0.00 H new ATOM 0 HG SER A 28 -6.143 11.181 -3.574 1.00 0.00 H new ATOM 399 N ILE A 29 -3.482 9.820 -2.357 1.00 0.00 N ATOM 400 CA ILE A 29 -2.658 10.045 -1.158 1.00 0.00 C ATOM 401 C ILE A 29 -3.266 9.309 0.049 1.00 0.00 C ATOM 402 O ILE A 29 -2.558 8.701 0.827 1.00 0.00 O ATOM 403 CB ILE A 29 -2.582 11.555 -0.907 1.00 0.00 C ATOM 404 CG1 ILE A 29 -3.809 12.047 -0.126 1.00 0.00 C ATOM 405 CG2 ILE A 29 -2.523 12.286 -2.253 1.00 0.00 C ATOM 406 CD1 ILE A 29 -3.674 13.547 0.175 1.00 0.00 C ATOM 0 H ILE A 29 -3.998 10.636 -2.686 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.652 9.652 -1.306 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.688 11.762 -0.319 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.715 11.864 -0.703 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.906 11.488 0.805 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.469 13.361 -2.081 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.641 11.962 -2.805 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.418 12.056 -2.832 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.549 13.887 0.729 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.778 13.719 0.771 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.600 14.101 -0.761 1.00 0.00 H new ATOM 418 N TRP A 30 -4.569 9.374 0.227 1.00 0.00 N ATOM 419 CA TRP A 30 -5.200 8.698 1.398 1.00 0.00 C ATOM 420 C TRP A 30 -5.962 7.428 0.979 1.00 0.00 C ATOM 421 O TRP A 30 -6.483 6.721 1.819 1.00 0.00 O ATOM 422 CB TRP A 30 -6.170 9.670 2.088 1.00 0.00 C ATOM 423 CG TRP A 30 -6.477 10.847 1.210 1.00 0.00 C ATOM 424 CD1 TRP A 30 -6.198 12.134 1.522 1.00 0.00 C ATOM 425 CD2 TRP A 30 -7.126 10.877 -0.094 1.00 0.00 C ATOM 426 NE1 TRP A 30 -6.626 12.948 0.489 1.00 0.00 N ATOM 427 CE2 TRP A 30 -7.206 12.220 -0.529 1.00 0.00 C ATOM 428 CE3 TRP A 30 -7.644 9.879 -0.933 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -7.780 12.561 -1.755 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -8.224 10.216 -2.168 1.00 0.00 C ATOM 431 CH2 TRP A 30 -8.292 11.555 -2.578 1.00 0.00 C ATOM 0 H TRP A 30 -5.216 9.866 -0.389 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.406 8.404 2.084 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.094 9.149 2.338 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.736 10.016 3.026 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.719 12.471 2.430 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.525 13.963 0.481 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -7.597 8.844 -0.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -7.828 13.595 -2.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -8.620 9.439 -2.805 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -8.739 11.808 -3.528 1.00 0.00 H new ATOM 442 N ASP A 31 -6.049 7.124 -0.293 1.00 0.00 N ATOM 443 CA ASP A 31 -6.796 5.897 -0.711 1.00 0.00 C ATOM 444 C ASP A 31 -5.820 4.806 -1.141 1.00 0.00 C ATOM 445 O ASP A 31 -5.975 4.206 -2.184 1.00 0.00 O ATOM 446 CB ASP A 31 -7.729 6.226 -1.879 1.00 0.00 C ATOM 447 CG ASP A 31 -8.955 6.984 -1.367 1.00 0.00 C ATOM 448 OD1 ASP A 31 -9.098 7.096 -0.161 1.00 0.00 O ATOM 449 OD2 ASP A 31 -9.730 7.442 -2.191 1.00 0.00 O ATOM 0 H ASP A 31 -5.639 7.667 -1.053 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.382 5.543 0.137 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.201 6.828 -2.619 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.040 5.308 -2.377 1.00 0.00 H new ATOM 454 N SER A 32 -4.824 4.527 -0.345 1.00 0.00 N ATOM 455 CA SER A 32 -3.856 3.455 -0.717 1.00 0.00 C ATOM 456 C SER A 32 -3.725 2.475 0.454 1.00 0.00 C ATOM 457 O SER A 32 -3.279 2.837 1.525 1.00 0.00 O ATOM 458 CB SER A 32 -2.493 4.075 -1.029 1.00 0.00 C ATOM 459 OG SER A 32 -2.666 5.161 -1.929 1.00 0.00 O ATOM 0 H SER A 32 -4.639 4.993 0.543 1.00 0.00 H new ATOM 0 HA SER A 32 -4.214 2.926 -1.600 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.019 4.421 -0.110 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.832 3.327 -1.466 1.00 0.00 H new ATOM 0 HG SER A 32 -2.590 6.007 -1.440 1.00 0.00 H new ATOM 465 N ARG A 33 -4.124 1.236 0.269 1.00 0.00 N ATOM 466 CA ARG A 33 -4.039 0.241 1.396 1.00 0.00 C ATOM 467 C ARG A 33 -3.571 -1.124 0.862 1.00 0.00 C ATOM 468 O ARG A 33 -3.878 -1.493 -0.249 1.00 0.00 O ATOM 469 CB ARG A 33 -5.435 0.068 2.024 1.00 0.00 C ATOM 470 CG ARG A 33 -5.971 1.419 2.539 1.00 0.00 C ATOM 471 CD ARG A 33 -6.018 1.434 4.070 1.00 0.00 C ATOM 472 NE ARG A 33 -6.144 2.844 4.542 1.00 0.00 N ATOM 473 CZ ARG A 33 -5.981 3.131 5.804 1.00 0.00 C ATOM 474 NH1 ARG A 33 -5.770 2.178 6.671 1.00 0.00 N ATOM 475 NH2 ARG A 33 -6.037 4.374 6.202 1.00 0.00 N ATOM 0 H ARG A 33 -4.502 0.871 -0.605 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.329 0.606 2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.123 -0.345 1.286 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.384 -0.646 2.846 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.335 2.229 2.182 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.969 1.597 2.138 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.861 0.842 4.426 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.115 0.980 4.478 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.358 3.586 3.876 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.732 1.207 6.362 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.643 2.405 7.657 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.208 5.119 5.526 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.910 4.600 7.189 1.00 0.00 H new ATOM 489 N CYS A 34 -2.846 -1.890 1.647 1.00 0.00 N ATOM 490 CA CYS A 34 -2.394 -3.229 1.150 1.00 0.00 C ATOM 491 C CYS A 34 -3.620 -4.100 0.864 1.00 0.00 C ATOM 492 O CYS A 34 -4.250 -4.621 1.760 1.00 0.00 O ATOM 493 CB CYS A 34 -1.501 -3.928 2.185 1.00 0.00 C ATOM 494 SG CYS A 34 0.060 -3.022 2.372 1.00 0.00 S ATOM 0 H CYS A 34 -2.553 -1.650 2.594 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.814 -3.084 0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.016 -3.983 3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.301 -4.953 1.872 1.00 0.00 H new ATOM 499 N LEU A 35 -3.954 -4.263 -0.385 1.00 0.00 N ATOM 500 CA LEU A 35 -5.132 -5.102 -0.752 1.00 0.00 C ATOM 501 C LEU A 35 -4.966 -5.605 -2.189 1.00 0.00 C ATOM 502 O LEU A 35 -5.115 -4.855 -3.133 1.00 0.00 O ATOM 503 CB LEU A 35 -6.413 -4.267 -0.640 1.00 0.00 C ATOM 504 CG LEU A 35 -7.610 -5.069 -1.164 1.00 0.00 C ATOM 505 CD1 LEU A 35 -7.730 -6.391 -0.400 1.00 0.00 C ATOM 506 CD2 LEU A 35 -8.891 -4.253 -0.967 1.00 0.00 C ATOM 0 H LEU A 35 -3.459 -3.849 -1.174 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.200 -5.953 -0.075 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -6.582 -3.983 0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.306 -3.344 -1.210 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.464 -5.280 -2.223 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -8.583 -6.954 -0.779 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.820 -6.975 -0.538 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.873 -6.186 0.661 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.744 -4.820 -1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -9.029 -4.043 0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -8.813 -3.314 -1.516 1.00 0.00 H new HETATM 518 N NH2 A 36 -4.660 -6.856 -2.395 1.00 0.00 N TER 521 NH2 A 36