USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 449 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 Set 1.1: A 24 ASN : amide:sc= 0.127! C(o=-20!,f=-38!) USER MOD Set 1.2: A 26 CYS SG : rot 29:sc= -0.259 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -15.1! C(o=-20!,f=-23!) USER MOD Set 1.4: A 46 CYS SG : rot -139:sc= -2.54! USER MOD Set 1.5: A 49 CYS SG : rot -68:sc= -2.44! USER MOD Set 2.1: A 6 CYS SG : rot 180:sc= -9.31! USER MOD Set 2.2: A 9 CYS SG : rot -134:sc= -9.4! USER MOD Set 2.3: A 12 THR OG1 : rot -165:sc= -0.0958 USER MOD Set 2.4: A 31 CYS SG : rot -149:sc= -8.64! USER MOD Set 2.5: A 34 CYS SG : rot 77:sc= -8.18! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -121:sc= -2.63! USER MOD Single : A 13 LYS NZ :NH3+ 147:sc= -2.1 (180deg=-4.15!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.808 K(o=-0.81,f=-3.4!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.0247) USER MOD Single : A 22 MET CE :methyl -165:sc= -10.2! (180deg=-10.2!) USER MOD Single : A 29 THR OG1 : rot 51:sc= 0.649 USER MOD Single : A 33 SER OG : rot 50:sc= -3.35! USER MOD Single : A 45 ASN : amide:sc= -4.48! C(o=-4.5!,f=-5.7!) USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.74! USER MOD Single : A 55 LYS NZ :NH3+ 156:sc= -0.546 (180deg=-2.42!) USER MOD Single : A 56 SER OG : rot 180:sc= -1.51! USER MOD Single : A 57 ASN : amide:sc= -12.7! C(o=-13!,f=-19!) USER MOD Single : A 61 GLN : amide:sc= -4.57! C(o=-4.6!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 61 N GLY A 5 -8.476 -6.091 -1.861 1.00 0.00 N ATOM 62 CA GLY A 5 -7.023 -5.843 -2.085 1.00 0.00 C ATOM 63 C GLY A 5 -6.454 -5.035 -0.919 1.00 0.00 C ATOM 64 O GLY A 5 -5.875 -5.579 0.000 1.00 0.00 O ATOM 0 HA2 GLY A 5 -6.492 -6.791 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.876 -5.303 -3.020 1.00 0.00 H new ATOM 68 N CYS A 6 -6.605 -3.736 -0.957 1.00 0.00 N ATOM 69 CA CYS A 6 -6.074 -2.872 0.128 1.00 0.00 C ATOM 70 C CYS A 6 -6.126 -3.551 1.511 1.00 0.00 C ATOM 71 O CYS A 6 -7.139 -3.527 2.174 1.00 0.00 O ATOM 72 CB CYS A 6 -6.995 -1.645 0.087 1.00 0.00 C ATOM 73 SG CYS A 6 -6.911 -0.783 1.653 1.00 0.00 S ATOM 0 H CYS A 6 -7.081 -3.235 -1.707 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.020 -2.635 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.696 -0.980 -0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.021 -1.953 -0.116 1.00 0.00 H new ATOM 0 HG CYS A 6 -7.690 0.257 1.618 1.00 0.00 H new ATOM 78 N PRO A 7 -5.010 -4.093 1.916 1.00 0.00 N ATOM 79 CA PRO A 7 -4.917 -4.725 3.257 1.00 0.00 C ATOM 80 C PRO A 7 -4.767 -3.650 4.357 1.00 0.00 C ATOM 81 O PRO A 7 -5.487 -3.644 5.335 1.00 0.00 O ATOM 82 CB PRO A 7 -3.650 -5.568 3.163 1.00 0.00 C ATOM 83 CG PRO A 7 -2.817 -4.911 2.106 1.00 0.00 C ATOM 84 CD PRO A 7 -3.754 -4.194 1.167 1.00 0.00 C ATOM 0 HA PRO A 7 -5.802 -5.306 3.515 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.124 -5.596 4.117 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.882 -6.599 2.897 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.113 -4.210 2.554 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.228 -5.653 1.567 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.371 -3.210 0.898 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.888 -4.749 0.238 1.00 0.00 H new ATOM 92 N ARG A 8 -3.816 -2.759 4.206 1.00 0.00 N ATOM 93 CA ARG A 8 -3.580 -1.690 5.239 1.00 0.00 C ATOM 94 C ARG A 8 -4.860 -0.888 5.547 1.00 0.00 C ATOM 95 O ARG A 8 -5.274 -0.793 6.684 1.00 0.00 O ATOM 96 CB ARG A 8 -2.508 -0.779 4.620 1.00 0.00 C ATOM 97 CG ARG A 8 -1.585 -0.218 5.704 1.00 0.00 C ATOM 98 CD ARG A 8 -1.117 1.179 5.307 1.00 0.00 C ATOM 99 NE ARG A 8 -2.362 1.938 4.989 1.00 0.00 N ATOM 100 CZ ARG A 8 -3.063 2.492 5.943 1.00 0.00 C ATOM 101 NH1 ARG A 8 -3.713 1.750 6.798 1.00 0.00 N ATOM 102 NH2 ARG A 8 -3.132 3.791 6.027 1.00 0.00 N ATOM 0 H ARG A 8 -3.185 -2.723 3.405 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.270 -2.121 6.191 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.923 -1.340 3.892 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.986 0.040 4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.110 -0.179 6.658 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.726 -0.875 5.840 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.564 1.653 6.118 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.450 1.140 4.446 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.668 2.025 4.020 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.675 0.733 6.723 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.259 2.187 7.541 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.640 4.373 5.349 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.678 4.226 6.771 1.00 0.00 H new ATOM 116 N CYS A 9 -5.479 -0.294 4.557 1.00 0.00 N ATOM 117 CA CYS A 9 -6.722 0.517 4.835 1.00 0.00 C ATOM 118 C CYS A 9 -7.941 -0.076 4.129 1.00 0.00 C ATOM 119 O CYS A 9 -8.721 0.647 3.543 1.00 0.00 O ATOM 120 CB CYS A 9 -6.475 1.940 4.279 1.00 0.00 C ATOM 121 SG CYS A 9 -4.989 2.061 3.223 1.00 0.00 S ATOM 0 H CYS A 9 -5.189 -0.329 3.580 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.920 0.523 5.907 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.346 2.253 3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.376 2.635 5.113 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.306 3.117 3.554 1.00 0.00 H new ATOM 126 N LYS A 10 -8.071 -1.383 4.124 1.00 0.00 N ATOM 127 CA LYS A 10 -9.203 -2.059 3.393 1.00 0.00 C ATOM 128 C LYS A 10 -10.369 -1.104 3.078 1.00 0.00 C ATOM 129 O LYS A 10 -11.301 -0.943 3.838 1.00 0.00 O ATOM 130 CB LYS A 10 -9.623 -3.237 4.292 1.00 0.00 C ATOM 131 CG LYS A 10 -10.714 -2.823 5.280 1.00 0.00 C ATOM 132 CD LYS A 10 -10.813 -3.862 6.397 1.00 0.00 C ATOM 133 CE LYS A 10 -11.166 -5.225 5.797 1.00 0.00 C ATOM 134 NZ LYS A 10 -12.175 -5.805 6.726 1.00 0.00 N ATOM 0 H LYS A 10 -7.434 -2.022 4.601 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.885 -2.405 2.409 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.983 -4.059 3.673 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.756 -3.607 4.839 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.486 -1.843 5.700 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.671 -2.735 4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.867 -3.924 6.935 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.572 -3.563 7.120 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.571 -5.120 4.790 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.286 -5.863 5.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.466 -6.742 6.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.760 -5.899 7.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.005 -5.180 6.772 1.00 0.00 H new ATOM 148 N THR A 11 -10.323 -0.452 1.941 1.00 0.00 N ATOM 149 CA THR A 11 -11.434 0.478 1.595 1.00 0.00 C ATOM 150 C THR A 11 -11.258 1.063 0.183 1.00 0.00 C ATOM 151 O THR A 11 -12.174 1.090 -0.606 1.00 0.00 O ATOM 152 CB THR A 11 -11.355 1.573 2.680 1.00 0.00 C ATOM 153 OG1 THR A 11 -12.661 2.041 2.978 1.00 0.00 O ATOM 154 CG2 THR A 11 -10.484 2.750 2.216 1.00 0.00 C ATOM 0 H THR A 11 -9.576 -0.524 1.250 1.00 0.00 H new ATOM 0 HA THR A 11 -12.405 -0.018 1.576 1.00 0.00 H new ATOM 0 HB THR A 11 -10.901 1.139 3.571 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.711 3.004 2.805 1.00 0.00 H new ATOM 0 HG21 THR A 11 -10.446 3.506 3.000 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.475 2.395 2.005 1.00 0.00 H new ATOM 0 HG23 THR A 11 -10.912 3.185 1.313 1.00 0.00 H new ATOM 162 N THR A 12 -10.094 1.555 -0.111 1.00 0.00 N ATOM 163 CA THR A 12 -9.810 2.198 -1.430 1.00 0.00 C ATOM 164 C THR A 12 -10.411 1.471 -2.637 1.00 0.00 C ATOM 165 O THR A 12 -11.605 1.466 -2.815 1.00 0.00 O ATOM 166 CB THR A 12 -8.310 2.208 -1.476 1.00 0.00 C ATOM 167 OG1 THR A 12 -7.805 0.921 -1.141 1.00 0.00 O ATOM 168 CG2 THR A 12 -7.862 3.223 -0.459 1.00 0.00 C ATOM 0 H THR A 12 -9.297 1.540 0.526 1.00 0.00 H new ATOM 0 HA THR A 12 -10.268 3.185 -1.500 1.00 0.00 H new ATOM 0 HB THR A 12 -7.943 2.458 -2.471 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.848 0.987 -0.940 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.773 3.272 -0.449 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.267 4.201 -0.718 1.00 0.00 H new ATOM 0 HG23 THR A 12 -8.221 2.932 0.528 1.00 0.00 H new ATOM 176 N LYS A 13 -9.581 0.915 -3.499 1.00 0.00 N ATOM 177 CA LYS A 13 -10.091 0.228 -4.735 1.00 0.00 C ATOM 178 C LYS A 13 -11.531 -0.292 -4.567 1.00 0.00 C ATOM 179 O LYS A 13 -12.334 -0.193 -5.474 1.00 0.00 O ATOM 180 CB LYS A 13 -9.102 -0.915 -4.977 1.00 0.00 C ATOM 181 CG LYS A 13 -9.461 -2.136 -4.118 1.00 0.00 C ATOM 182 CD LYS A 13 -9.083 -1.874 -2.657 1.00 0.00 C ATOM 183 CE LYS A 13 -9.668 -2.984 -1.776 1.00 0.00 C ATOM 184 NZ LYS A 13 -10.408 -2.281 -0.687 1.00 0.00 N ATOM 0 H LYS A 13 -8.566 0.909 -3.396 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.146 0.914 -5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.109 -1.191 -6.031 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.091 -0.583 -4.741 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.528 -2.345 -4.195 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.936 -3.018 -4.486 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.999 -1.842 -2.550 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.463 -0.903 -2.339 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.333 -3.630 -2.349 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.880 -3.618 -1.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.235 -2.846 -0.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.782 -2.156 0.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.723 -1.350 -1.027 1.00 0.00 H new ATOM 198 N TYR A 14 -11.883 -0.820 -3.424 1.00 0.00 N ATOM 199 CA TYR A 14 -13.283 -1.300 -3.240 1.00 0.00 C ATOM 200 C TYR A 14 -14.230 -0.096 -3.256 1.00 0.00 C ATOM 201 O TYR A 14 -15.235 -0.087 -3.939 1.00 0.00 O ATOM 202 CB TYR A 14 -13.302 -2.000 -1.878 1.00 0.00 C ATOM 203 CG TYR A 14 -14.704 -2.476 -1.579 1.00 0.00 C ATOM 204 CD1 TYR A 14 -15.724 -1.548 -1.332 1.00 0.00 C ATOM 205 CD2 TYR A 14 -14.986 -3.848 -1.556 1.00 0.00 C ATOM 206 CE1 TYR A 14 -17.024 -1.992 -1.060 1.00 0.00 C ATOM 207 CE2 TYR A 14 -16.286 -4.291 -1.283 1.00 0.00 C ATOM 208 CZ TYR A 14 -17.304 -3.362 -1.035 1.00 0.00 C ATOM 209 OH TYR A 14 -18.586 -3.799 -0.768 1.00 0.00 O ATOM 0 H TYR A 14 -11.269 -0.939 -2.618 1.00 0.00 H new ATOM 0 HA TYR A 14 -13.605 -1.980 -4.029 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -12.612 -2.844 -1.881 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -12.965 -1.315 -1.100 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -15.508 -0.490 -1.351 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -14.201 -4.564 -1.749 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -17.810 -1.277 -0.870 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -16.503 -5.349 -1.264 1.00 0.00 H new ATOM 0 HH TYR A 14 -18.609 -4.778 -0.790 1.00 0.00 H new ATOM 219 N ARG A 15 -13.897 0.930 -2.520 1.00 0.00 N ATOM 220 CA ARG A 15 -14.743 2.157 -2.494 1.00 0.00 C ATOM 221 C ARG A 15 -14.316 3.095 -3.622 1.00 0.00 C ATOM 222 O ARG A 15 -15.124 3.579 -4.389 1.00 0.00 O ATOM 223 CB ARG A 15 -14.449 2.804 -1.141 1.00 0.00 C ATOM 224 CG ARG A 15 -15.425 2.263 -0.097 1.00 0.00 C ATOM 225 CD ARG A 15 -14.635 1.549 1.001 1.00 0.00 C ATOM 226 NE ARG A 15 -14.260 0.228 0.421 1.00 0.00 N ATOM 227 CZ ARG A 15 -14.498 -0.868 1.092 1.00 0.00 C ATOM 228 NH1 ARG A 15 -15.645 -1.029 1.690 1.00 0.00 N ATOM 229 NH2 ARG A 15 -13.588 -1.801 1.163 1.00 0.00 N ATOM 0 H ARG A 15 -13.066 0.970 -1.930 1.00 0.00 H new ATOM 0 HA ARG A 15 -15.803 1.939 -2.626 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.423 2.593 -0.840 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -14.543 3.887 -1.216 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -16.010 3.078 0.329 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -16.130 1.574 -0.562 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -13.750 2.120 1.283 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -15.236 1.427 1.902 1.00 0.00 H new ATOM 0 HE ARG A 15 -13.819 0.180 -0.497 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -16.356 -0.300 1.634 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -15.831 -1.884 2.214 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.691 -1.675 0.695 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.774 -2.656 1.687 1.00 0.00 H new ATOM 243 N ASN A 16 -13.043 3.351 -3.716 1.00 0.00 N ATOM 244 CA ASN A 16 -12.528 4.256 -4.776 1.00 0.00 C ATOM 245 C ASN A 16 -12.177 3.454 -6.037 1.00 0.00 C ATOM 246 O ASN A 16 -11.555 2.417 -5.956 1.00 0.00 O ATOM 247 CB ASN A 16 -11.269 4.873 -4.168 1.00 0.00 C ATOM 248 CG ASN A 16 -11.509 6.356 -3.883 1.00 0.00 C ATOM 249 OD1 ASN A 16 -12.592 6.862 -4.101 1.00 0.00 O ATOM 250 ND2 ASN A 16 -10.535 7.081 -3.400 1.00 0.00 N ATOM 0 H ASN A 16 -12.330 2.967 -3.096 1.00 0.00 H new ATOM 0 HA ASN A 16 -13.258 5.008 -5.076 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.006 4.353 -3.247 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.428 4.755 -4.851 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.684 8.071 -3.206 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.626 6.657 -3.217 1.00 0.00 H new ATOM 257 N PRO A 17 -12.596 3.958 -7.165 1.00 0.00 N ATOM 258 CA PRO A 17 -12.320 3.284 -8.447 1.00 0.00 C ATOM 259 C PRO A 17 -11.039 3.834 -9.092 1.00 0.00 C ATOM 260 O PRO A 17 -10.031 3.162 -9.169 1.00 0.00 O ATOM 261 CB PRO A 17 -13.534 3.662 -9.288 1.00 0.00 C ATOM 262 CG PRO A 17 -14.047 4.955 -8.707 1.00 0.00 C ATOM 263 CD PRO A 17 -13.378 5.174 -7.366 1.00 0.00 C ATOM 0 HA PRO A 17 -12.169 2.209 -8.344 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -13.261 3.785 -10.336 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -14.297 2.884 -9.246 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.830 5.785 -9.379 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -15.130 4.915 -8.589 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -12.744 6.061 -7.375 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -14.111 5.314 -6.571 1.00 0.00 H new ATOM 271 N SER A 18 -11.090 5.050 -9.571 1.00 0.00 N ATOM 272 CA SER A 18 -9.901 5.663 -10.237 1.00 0.00 C ATOM 273 C SER A 18 -8.595 5.250 -9.549 1.00 0.00 C ATOM 274 O SER A 18 -7.613 4.948 -10.200 1.00 0.00 O ATOM 275 CB SER A 18 -10.114 7.170 -10.107 1.00 0.00 C ATOM 276 OG SER A 18 -9.499 7.827 -11.208 1.00 0.00 O ATOM 0 H SER A 18 -11.913 5.651 -9.529 1.00 0.00 H new ATOM 0 HA SER A 18 -9.813 5.338 -11.274 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.180 7.398 -10.082 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.689 7.530 -9.170 1.00 0.00 H new ATOM 0 HG SER A 18 -9.635 8.794 -11.129 1.00 0.00 H new ATOM 282 N LEU A 19 -8.566 5.237 -8.246 1.00 0.00 N ATOM 283 CA LEU A 19 -7.312 4.848 -7.541 1.00 0.00 C ATOM 284 C LEU A 19 -6.998 3.370 -7.819 1.00 0.00 C ATOM 285 O LEU A 19 -7.785 2.676 -8.431 1.00 0.00 O ATOM 286 CB LEU A 19 -7.596 5.148 -6.061 1.00 0.00 C ATOM 287 CG LEU A 19 -7.937 3.880 -5.269 1.00 0.00 C ATOM 288 CD1 LEU A 19 -8.408 4.292 -3.876 1.00 0.00 C ATOM 289 CD2 LEU A 19 -9.065 3.116 -5.956 1.00 0.00 C ATOM 0 H LEU A 19 -9.351 5.477 -7.641 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.428 5.392 -7.874 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.725 5.629 -5.616 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.423 5.854 -5.987 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.055 3.243 -5.211 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.655 3.402 -3.298 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.614 4.843 -3.372 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -9.291 4.925 -3.963 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.297 2.218 -5.384 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.951 3.749 -6.014 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.754 2.835 -6.962 1.00 0.00 H new ATOM 301 N LYS A 20 -5.857 2.877 -7.404 1.00 0.00 N ATOM 302 CA LYS A 20 -5.541 1.445 -7.698 1.00 0.00 C ATOM 303 C LYS A 20 -4.523 0.887 -6.705 1.00 0.00 C ATOM 304 O LYS A 20 -4.055 1.572 -5.824 1.00 0.00 O ATOM 305 CB LYS A 20 -4.964 1.450 -9.114 1.00 0.00 C ATOM 306 CG LYS A 20 -3.978 2.611 -9.264 1.00 0.00 C ATOM 307 CD LYS A 20 -3.167 2.432 -10.550 1.00 0.00 C ATOM 308 CE LYS A 20 -4.108 2.447 -11.756 1.00 0.00 C ATOM 309 NZ LYS A 20 -4.319 3.889 -12.060 1.00 0.00 N ATOM 0 H LYS A 20 -5.145 3.391 -6.886 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.425 0.813 -7.614 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.461 0.504 -9.316 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.767 1.546 -9.844 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.517 3.558 -9.291 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.310 2.648 -8.403 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.430 3.230 -10.641 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.617 1.492 -10.517 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.669 1.924 -12.606 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.051 1.949 -11.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.311 4.045 -12.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.097 4.457 -11.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.697 4.173 -12.843 1.00 0.00 H new ATOM 323 N LEU A 21 -4.185 -0.364 -6.827 1.00 0.00 N ATOM 324 CA LEU A 21 -3.219 -0.955 -5.866 1.00 0.00 C ATOM 325 C LEU A 21 -1.852 -1.174 -6.507 1.00 0.00 C ATOM 326 O LEU A 21 -1.743 -1.539 -7.662 1.00 0.00 O ATOM 327 CB LEU A 21 -3.852 -2.286 -5.447 1.00 0.00 C ATOM 328 CG LEU A 21 -4.941 -2.052 -4.386 1.00 0.00 C ATOM 329 CD1 LEU A 21 -5.672 -0.729 -4.645 1.00 0.00 C ATOM 330 CD2 LEU A 21 -5.951 -3.200 -4.440 1.00 0.00 C ATOM 0 H LEU A 21 -4.533 -0.999 -7.546 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.040 -0.297 -5.016 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.284 -2.781 -6.317 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.085 -2.951 -5.050 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.470 -2.008 -3.404 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.438 -0.582 -3.884 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.959 0.094 -4.606 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.139 -0.758 -5.629 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.725 -3.039 -3.690 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.407 -3.237 -5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.442 -4.143 -4.239 1.00 0.00 H new ATOM 342 N MET A 22 -0.805 -0.949 -5.758 1.00 0.00 N ATOM 343 CA MET A 22 0.558 -1.137 -6.311 1.00 0.00 C ATOM 344 C MET A 22 1.267 -2.273 -5.573 1.00 0.00 C ATOM 345 O MET A 22 1.366 -2.282 -4.362 1.00 0.00 O ATOM 346 CB MET A 22 1.308 0.197 -6.105 1.00 0.00 C ATOM 347 CG MET A 22 0.361 1.316 -5.634 1.00 0.00 C ATOM 348 SD MET A 22 1.296 2.819 -5.204 1.00 0.00 S ATOM 349 CE MET A 22 2.863 2.449 -6.039 1.00 0.00 C ATOM 0 H MET A 22 -0.840 -0.643 -4.786 1.00 0.00 H new ATOM 0 HA MET A 22 0.526 -1.402 -7.368 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.101 0.059 -5.371 1.00 0.00 H new ATOM 0 HB3 MET A 22 1.786 0.494 -7.039 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.359 1.543 -6.420 1.00 0.00 H new ATOM 0 HG3 MET A 22 -0.208 0.976 -4.768 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.639 3.121 -5.671 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.149 1.417 -5.835 1.00 0.00 H new ATOM 0 HE3 MET A 22 2.744 2.586 -7.114 1.00 0.00 H new ATOM 359 N VAL A 23 1.760 -3.230 -6.306 1.00 0.00 N ATOM 360 CA VAL A 23 2.467 -4.382 -5.672 1.00 0.00 C ATOM 361 C VAL A 23 3.959 -4.058 -5.541 1.00 0.00 C ATOM 362 O VAL A 23 4.414 -3.034 -6.001 1.00 0.00 O ATOM 363 CB VAL A 23 2.227 -5.553 -6.630 1.00 0.00 C ATOM 364 CG1 VAL A 23 3.341 -6.591 -6.489 1.00 0.00 C ATOM 365 CG2 VAL A 23 0.884 -6.208 -6.303 1.00 0.00 C ATOM 0 H VAL A 23 1.705 -3.266 -7.324 1.00 0.00 H new ATOM 0 HA VAL A 23 2.109 -4.610 -4.668 1.00 0.00 H new ATOM 0 HB VAL A 23 2.219 -5.177 -7.653 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.157 -7.417 -7.176 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.300 -6.130 -6.725 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.361 -6.967 -5.466 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.711 -7.042 -6.983 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.898 -6.574 -5.276 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.085 -5.475 -6.416 1.00 0.00 H new ATOM 375 N ASN A 24 4.725 -4.909 -4.911 1.00 0.00 N ATOM 376 CA ASN A 24 6.182 -4.612 -4.756 1.00 0.00 C ATOM 377 C ASN A 24 7.052 -5.721 -5.345 1.00 0.00 C ATOM 378 O ASN A 24 6.574 -6.739 -5.805 1.00 0.00 O ATOM 379 CB ASN A 24 6.437 -4.499 -3.251 1.00 0.00 C ATOM 380 CG ASN A 24 5.536 -5.469 -2.484 1.00 0.00 C ATOM 381 OD1 ASN A 24 5.440 -6.631 -2.826 1.00 0.00 O ATOM 382 ND2 ASN A 24 4.865 -5.035 -1.452 1.00 0.00 N ATOM 0 H ASN A 24 4.411 -5.788 -4.500 1.00 0.00 H new ATOM 0 HA ASN A 24 6.439 -3.696 -5.288 1.00 0.00 H new ATOM 0 HB2 ASN A 24 7.483 -4.716 -3.035 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.249 -3.478 -2.919 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.260 -5.671 -0.933 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.946 -4.060 -1.165 1.00 0.00 H new ATOM 389 N VAL A 25 8.339 -5.510 -5.328 1.00 0.00 N ATOM 390 CA VAL A 25 9.292 -6.514 -5.877 1.00 0.00 C ATOM 391 C VAL A 25 8.872 -7.948 -5.521 1.00 0.00 C ATOM 392 O VAL A 25 8.648 -8.762 -6.395 1.00 0.00 O ATOM 393 CB VAL A 25 10.645 -6.164 -5.245 1.00 0.00 C ATOM 394 CG1 VAL A 25 10.487 -5.906 -3.741 1.00 0.00 C ATOM 395 CG2 VAL A 25 11.612 -7.324 -5.452 1.00 0.00 C ATOM 0 H VAL A 25 8.777 -4.670 -4.950 1.00 0.00 H new ATOM 0 HA VAL A 25 9.326 -6.480 -6.966 1.00 0.00 H new ATOM 0 HB VAL A 25 11.030 -5.262 -5.720 1.00 0.00 H new ATOM 0 HG11 VAL A 25 11.457 -5.659 -3.310 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.799 -5.075 -3.585 1.00 0.00 H new ATOM 0 HG13 VAL A 25 10.092 -6.800 -3.258 1.00 0.00 H new ATOM 0 HG21 VAL A 25 12.575 -7.079 -5.004 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.210 -8.221 -4.981 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.743 -7.502 -6.519 1.00 0.00 H new ATOM 405 N CYS A 26 8.768 -8.279 -4.258 1.00 0.00 N ATOM 406 CA CYS A 26 8.368 -9.675 -3.905 1.00 0.00 C ATOM 407 C CYS A 26 7.035 -10.016 -4.571 1.00 0.00 C ATOM 408 O CYS A 26 6.675 -11.168 -4.714 1.00 0.00 O ATOM 409 CB CYS A 26 8.258 -9.725 -2.375 1.00 0.00 C ATOM 410 SG CYS A 26 7.438 -8.241 -1.751 1.00 0.00 S ATOM 0 H CYS A 26 8.939 -7.656 -3.469 1.00 0.00 H new ATOM 0 HA CYS A 26 9.097 -10.406 -4.255 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.699 -10.611 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.252 -9.811 -1.936 1.00 0.00 H new ATOM 0 HG CYS A 26 6.620 -7.785 -2.653 1.00 0.00 H new ATOM 415 N GLY A 27 6.311 -9.022 -5.007 1.00 0.00 N ATOM 416 CA GLY A 27 5.016 -9.285 -5.694 1.00 0.00 C ATOM 417 C GLY A 27 3.903 -9.531 -4.673 1.00 0.00 C ATOM 418 O GLY A 27 3.322 -10.596 -4.627 1.00 0.00 O ATOM 0 H GLY A 27 6.561 -8.037 -4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.755 -8.436 -6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.115 -10.152 -6.348 1.00 0.00 H new ATOM 422 N HIS A 28 3.583 -8.555 -3.866 1.00 0.00 N ATOM 423 CA HIS A 28 2.489 -8.757 -2.876 1.00 0.00 C ATOM 424 C HIS A 28 1.340 -7.779 -3.155 1.00 0.00 C ATOM 425 O HIS A 28 0.596 -7.965 -4.097 1.00 0.00 O ATOM 426 CB HIS A 28 3.131 -8.539 -1.502 1.00 0.00 C ATOM 427 CG HIS A 28 3.534 -9.885 -0.966 1.00 0.00 C ATOM 428 ND1 HIS A 28 4.806 -10.164 -0.467 1.00 0.00 N ATOM 429 CD2 HIS A 28 2.834 -11.063 -0.883 1.00 0.00 C ATOM 430 CE1 HIS A 28 4.815 -11.466 -0.119 1.00 0.00 C ATOM 431 NE2 HIS A 28 3.643 -12.054 -0.350 1.00 0.00 N ATOM 0 H HIS A 28 4.027 -7.637 -3.850 1.00 0.00 H new ATOM 0 HA HIS A 28 2.049 -9.753 -2.931 1.00 0.00 H new ATOM 0 HB2 HIS A 28 3.999 -7.885 -1.585 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.429 -8.052 -0.825 1.00 0.00 H new ATOM 0 HD1 HIS A 28 5.582 -9.508 -0.382 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.807 -11.197 -1.188 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.672 -11.973 0.298 1.00 0.00 H new ATOM 439 N THR A 29 1.174 -6.744 -2.371 1.00 0.00 N ATOM 440 CA THR A 29 0.049 -5.796 -2.651 1.00 0.00 C ATOM 441 C THR A 29 0.078 -4.603 -1.688 1.00 0.00 C ATOM 442 O THR A 29 0.489 -4.710 -0.552 1.00 0.00 O ATOM 443 CB THR A 29 -1.227 -6.627 -2.445 1.00 0.00 C ATOM 444 OG1 THR A 29 -1.555 -7.298 -3.653 1.00 0.00 O ATOM 445 CG2 THR A 29 -2.399 -5.720 -2.043 1.00 0.00 C ATOM 0 H THR A 29 1.755 -6.515 -1.564 1.00 0.00 H new ATOM 0 HA THR A 29 0.113 -5.377 -3.655 1.00 0.00 H new ATOM 0 HB THR A 29 -1.047 -7.351 -1.651 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.767 -7.777 -3.986 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.295 -6.325 -1.901 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.158 -5.205 -1.113 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.577 -4.986 -2.829 1.00 0.00 H new ATOM 453 N LEU A 30 -0.386 -3.473 -2.147 1.00 0.00 N ATOM 454 CA LEU A 30 -0.426 -2.254 -1.287 1.00 0.00 C ATOM 455 C LEU A 30 -1.230 -1.170 -2.008 1.00 0.00 C ATOM 456 O LEU A 30 -0.709 -0.422 -2.812 1.00 0.00 O ATOM 457 CB LEU A 30 1.035 -1.840 -1.127 1.00 0.00 C ATOM 458 CG LEU A 30 1.232 -1.007 0.146 1.00 0.00 C ATOM 459 CD1 LEU A 30 1.002 -1.859 1.379 1.00 0.00 C ATOM 460 CD2 LEU A 30 2.668 -0.495 0.191 1.00 0.00 C ATOM 0 H LEU A 30 -0.744 -3.340 -3.093 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.897 -2.421 -0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.666 -2.728 -1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.351 -1.263 -1.996 1.00 0.00 H new ATOM 0 HG LEU A 30 0.521 -0.181 0.132 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.146 -1.252 2.273 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -0.015 -2.250 1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.710 -2.688 1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.815 0.098 1.094 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.356 -1.341 0.197 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.861 0.124 -0.685 1.00 0.00 H new ATOM 472 N CYS A 31 -2.501 -1.096 -1.734 1.00 0.00 N ATOM 473 CA CYS A 31 -3.359 -0.080 -2.404 1.00 0.00 C ATOM 474 C CYS A 31 -2.773 1.316 -2.289 1.00 0.00 C ATOM 475 O CYS A 31 -1.916 1.584 -1.472 1.00 0.00 O ATOM 476 CB CYS A 31 -4.708 -0.150 -1.667 1.00 0.00 C ATOM 477 SG CYS A 31 -4.966 1.286 -0.569 1.00 0.00 S ATOM 0 H CYS A 31 -2.986 -1.700 -1.070 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.450 -0.284 -3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.517 -0.198 -2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.753 -1.067 -1.080 1.00 0.00 H new ATOM 0 HG CYS A 31 -5.690 0.929 0.450 1.00 0.00 H new ATOM 482 N GLU A 32 -3.289 2.218 -3.071 1.00 0.00 N ATOM 483 CA GLU A 32 -2.819 3.629 -2.963 1.00 0.00 C ATOM 484 C GLU A 32 -2.723 3.994 -1.468 1.00 0.00 C ATOM 485 O GLU A 32 -1.671 4.336 -0.966 1.00 0.00 O ATOM 486 CB GLU A 32 -3.850 4.543 -3.678 1.00 0.00 C ATOM 487 CG GLU A 32 -5.127 3.811 -4.103 1.00 0.00 C ATOM 488 CD GLU A 32 -5.763 3.096 -2.923 1.00 0.00 C ATOM 489 OE1 GLU A 32 -5.923 3.737 -1.904 1.00 0.00 O ATOM 490 OE2 GLU A 32 -6.067 1.923 -3.055 1.00 0.00 O ATOM 0 H GLU A 32 -4.008 2.046 -3.774 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.842 3.758 -3.428 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.116 5.365 -3.014 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.383 4.983 -4.559 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.835 4.524 -4.526 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.894 3.090 -4.887 1.00 0.00 H new ATOM 497 N SER A 33 -3.824 3.898 -0.757 1.00 0.00 N ATOM 498 CA SER A 33 -3.842 4.207 0.699 1.00 0.00 C ATOM 499 C SER A 33 -2.920 3.253 1.476 1.00 0.00 C ATOM 500 O SER A 33 -2.601 3.495 2.623 1.00 0.00 O ATOM 501 CB SER A 33 -5.314 4.038 1.127 1.00 0.00 C ATOM 502 OG SER A 33 -6.122 4.913 0.352 1.00 0.00 O ATOM 0 H SER A 33 -4.726 3.612 -1.139 1.00 0.00 H new ATOM 0 HA SER A 33 -3.475 5.212 0.908 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.632 3.005 0.984 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.426 4.262 2.188 1.00 0.00 H new ATOM 0 HG SER A 33 -5.907 4.802 -0.598 1.00 0.00 H new ATOM 508 N CYS A 34 -2.461 2.187 0.869 1.00 0.00 N ATOM 509 CA CYS A 34 -1.532 1.279 1.597 1.00 0.00 C ATOM 510 C CYS A 34 -0.098 1.747 1.334 1.00 0.00 C ATOM 511 O CYS A 34 0.701 1.879 2.239 1.00 0.00 O ATOM 512 CB CYS A 34 -1.756 -0.126 1.030 1.00 0.00 C ATOM 513 SG CYS A 34 -3.194 -0.915 1.795 1.00 0.00 S ATOM 0 H CYS A 34 -2.687 1.911 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.706 1.281 2.673 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.900 -0.068 -0.049 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.869 -0.736 1.200 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.283 -0.428 1.278 1.00 0.00 H new ATOM 518 N VAL A 35 0.222 2.007 0.089 1.00 0.00 N ATOM 519 CA VAL A 35 1.596 2.478 -0.256 1.00 0.00 C ATOM 520 C VAL A 35 1.916 3.775 0.499 1.00 0.00 C ATOM 521 O VAL A 35 2.963 3.904 1.102 1.00 0.00 O ATOM 522 CB VAL A 35 1.585 2.662 -1.794 1.00 0.00 C ATOM 523 CG1 VAL A 35 2.120 4.044 -2.192 1.00 0.00 C ATOM 524 CG2 VAL A 35 2.468 1.591 -2.436 1.00 0.00 C ATOM 0 H VAL A 35 -0.413 1.912 -0.704 1.00 0.00 H new ATOM 0 HA VAL A 35 2.376 1.775 0.037 1.00 0.00 H new ATOM 0 HB VAL A 35 0.555 2.572 -2.140 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.100 4.143 -3.277 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.496 4.818 -1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.145 4.154 -1.837 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.463 1.717 -3.519 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.488 1.689 -2.064 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.083 0.603 -2.184 1.00 0.00 H new ATOM 534 N ASP A 36 1.036 4.738 0.476 1.00 0.00 N ATOM 535 CA ASP A 36 1.335 6.013 1.203 1.00 0.00 C ATOM 536 C ASP A 36 1.669 5.748 2.678 1.00 0.00 C ATOM 537 O ASP A 36 2.741 6.086 3.129 1.00 0.00 O ATOM 538 CB ASP A 36 0.097 6.918 1.073 1.00 0.00 C ATOM 539 CG ASP A 36 -1.179 6.091 1.015 1.00 0.00 C ATOM 540 OD1 ASP A 36 -1.328 5.218 1.847 1.00 0.00 O ATOM 541 OD2 ASP A 36 -1.986 6.352 0.139 1.00 0.00 O ATOM 0 H ASP A 36 0.137 4.704 -0.005 1.00 0.00 H new ATOM 0 HA ASP A 36 2.209 6.497 0.768 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.052 7.603 1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.181 7.528 0.173 1.00 0.00 H new ATOM 546 N LEU A 37 0.792 5.153 3.451 1.00 0.00 N ATOM 547 CA LEU A 37 1.146 4.927 4.880 1.00 0.00 C ATOM 548 C LEU A 37 2.402 4.061 4.987 1.00 0.00 C ATOM 549 O LEU A 37 3.355 4.406 5.654 1.00 0.00 O ATOM 550 CB LEU A 37 -0.055 4.217 5.497 1.00 0.00 C ATOM 551 CG LEU A 37 -0.463 4.948 6.780 1.00 0.00 C ATOM 552 CD1 LEU A 37 -1.465 6.053 6.445 1.00 0.00 C ATOM 553 CD2 LEU A 37 -1.104 3.960 7.756 1.00 0.00 C ATOM 0 H LEU A 37 -0.129 4.823 3.161 1.00 0.00 H new ATOM 0 HA LEU A 37 1.363 5.863 5.396 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.886 4.202 4.792 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.194 3.179 5.718 1.00 0.00 H new ATOM 0 HG LEU A 37 0.423 5.387 7.239 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.754 6.572 7.359 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.008 6.762 5.755 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.349 5.614 5.982 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.393 4.484 8.667 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.988 3.517 7.297 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.389 3.174 8.000 1.00 0.00 H new ATOM 565 N LEU A 38 2.406 2.946 4.322 1.00 0.00 N ATOM 566 CA LEU A 38 3.591 2.039 4.362 1.00 0.00 C ATOM 567 C LEU A 38 4.890 2.852 4.328 1.00 0.00 C ATOM 568 O LEU A 38 5.831 2.575 5.045 1.00 0.00 O ATOM 569 CB LEU A 38 3.459 1.195 3.088 1.00 0.00 C ATOM 570 CG LEU A 38 4.277 -0.096 3.207 1.00 0.00 C ATOM 571 CD1 LEU A 38 5.641 0.203 3.832 1.00 0.00 C ATOM 572 CD2 LEU A 38 3.522 -1.096 4.086 1.00 0.00 C ATOM 0 H LEU A 38 1.633 2.616 3.744 1.00 0.00 H new ATOM 0 HA LEU A 38 3.624 1.434 5.268 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.411 0.953 2.913 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.801 1.770 2.228 1.00 0.00 H new ATOM 0 HG LEU A 38 4.426 -0.518 2.213 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.215 -0.720 3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.181 0.912 3.205 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.500 0.630 4.825 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.102 -2.015 4.172 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.371 -0.668 5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.555 -1.318 3.636 1.00 0.00 H new ATOM 584 N PHE A 39 4.951 3.831 3.473 1.00 0.00 N ATOM 585 CA PHE A 39 6.192 4.651 3.344 1.00 0.00 C ATOM 586 C PHE A 39 6.199 5.853 4.289 1.00 0.00 C ATOM 587 O PHE A 39 7.240 6.255 4.770 1.00 0.00 O ATOM 588 CB PHE A 39 6.178 5.109 1.890 1.00 0.00 C ATOM 589 CG PHE A 39 5.852 3.920 1.018 1.00 0.00 C ATOM 590 CD1 PHE A 39 6.210 2.635 1.445 1.00 0.00 C ATOM 591 CD2 PHE A 39 5.171 4.091 -0.192 1.00 0.00 C ATOM 592 CE1 PHE A 39 5.888 1.523 0.669 1.00 0.00 C ATOM 593 CE2 PHE A 39 4.854 2.975 -0.973 1.00 0.00 C ATOM 594 CZ PHE A 39 5.211 1.691 -0.537 1.00 0.00 C ATOM 0 H PHE A 39 4.190 4.103 2.851 1.00 0.00 H new ATOM 0 HA PHE A 39 7.081 4.079 3.609 1.00 0.00 H new ATOM 0 HB2 PHE A 39 5.439 5.897 1.748 1.00 0.00 H new ATOM 0 HB3 PHE A 39 7.146 5.527 1.615 1.00 0.00 H new ATOM 0 HD1 PHE A 39 6.737 2.505 2.379 1.00 0.00 H new ATOM 0 HD2 PHE A 39 4.891 5.081 -0.522 1.00 0.00 H new ATOM 0 HE1 PHE A 39 6.163 0.533 1.002 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.335 3.102 -1.911 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.960 0.829 -1.138 1.00 0.00 H new ATOM 604 N VAL A 40 5.070 6.446 4.563 1.00 0.00 N ATOM 605 CA VAL A 40 5.093 7.628 5.479 1.00 0.00 C ATOM 606 C VAL A 40 5.388 7.163 6.903 1.00 0.00 C ATOM 607 O VAL A 40 5.742 7.943 7.765 1.00 0.00 O ATOM 608 CB VAL A 40 3.713 8.287 5.388 1.00 0.00 C ATOM 609 CG1 VAL A 40 3.275 8.400 3.928 1.00 0.00 C ATOM 610 CG2 VAL A 40 2.699 7.462 6.176 1.00 0.00 C ATOM 0 H VAL A 40 4.154 6.175 4.205 1.00 0.00 H new ATOM 0 HA VAL A 40 5.868 8.341 5.199 1.00 0.00 H new ATOM 0 HB VAL A 40 3.769 9.289 5.812 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.293 8.870 3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.995 9.005 3.378 1.00 0.00 H new ATOM 0 HG13 VAL A 40 3.224 7.405 3.485 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.718 7.932 6.110 1.00 0.00 H new ATOM 0 HG22 VAL A 40 2.648 6.455 5.761 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.006 7.408 7.220 1.00 0.00 H new ATOM 620 N ARG A 41 5.246 5.891 7.154 1.00 0.00 N ATOM 621 CA ARG A 41 5.521 5.364 8.519 1.00 0.00 C ATOM 622 C ARG A 41 6.985 4.925 8.624 1.00 0.00 C ATOM 623 O ARG A 41 7.590 4.993 9.675 1.00 0.00 O ATOM 624 CB ARG A 41 4.592 4.157 8.680 1.00 0.00 C ATOM 625 CG ARG A 41 3.182 4.512 8.197 1.00 0.00 C ATOM 626 CD ARG A 41 2.248 4.657 9.401 1.00 0.00 C ATOM 627 NE ARG A 41 2.465 3.426 10.213 1.00 0.00 N ATOM 628 CZ ARG A 41 2.388 2.249 9.651 1.00 0.00 C ATOM 629 NH1 ARG A 41 1.458 2.007 8.768 1.00 0.00 N ATOM 630 NH2 ARG A 41 3.241 1.316 9.972 1.00 0.00 N ATOM 0 H ARG A 41 4.951 5.193 6.471 1.00 0.00 H new ATOM 0 HA ARG A 41 5.350 6.113 9.292 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.978 3.312 8.110 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.560 3.849 9.725 1.00 0.00 H new ATOM 0 HG2 ARG A 41 3.205 5.441 7.628 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.810 3.737 7.527 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.481 5.554 9.975 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.208 4.742 9.085 1.00 0.00 H new ATOM 0 HE ARG A 41 2.674 3.503 11.208 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.791 2.737 8.517 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.398 1.088 8.329 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.968 1.505 10.662 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.181 0.397 9.533 1.00 0.00 H new ATOM 644 N GLY A 42 7.558 4.474 7.540 1.00 0.00 N ATOM 645 CA GLY A 42 8.981 4.030 7.579 1.00 0.00 C ATOM 646 C GLY A 42 9.499 3.817 6.154 1.00 0.00 C ATOM 647 O GLY A 42 10.610 4.185 5.828 1.00 0.00 O ATOM 0 H GLY A 42 7.103 4.394 6.631 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.590 4.776 8.089 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.067 3.105 8.149 1.00 0.00 H new ATOM 651 N ALA A 43 8.706 3.223 5.302 1.00 0.00 N ATOM 652 CA ALA A 43 9.161 2.985 3.899 1.00 0.00 C ATOM 653 C ALA A 43 10.290 1.951 3.880 1.00 0.00 C ATOM 654 O ALA A 43 11.394 2.217 4.312 1.00 0.00 O ATOM 655 CB ALA A 43 9.666 4.343 3.407 1.00 0.00 C ATOM 0 H ALA A 43 7.765 2.893 5.515 1.00 0.00 H new ATOM 0 HA ALA A 43 8.363 2.596 3.266 1.00 0.00 H new ATOM 0 HB1 ALA A 43 10.019 4.250 2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.854 5.069 3.448 1.00 0.00 H new ATOM 0 HB3 ALA A 43 10.485 4.679 4.043 1.00 0.00 H new ATOM 661 N GLY A 44 10.022 0.774 3.384 1.00 0.00 N ATOM 662 CA GLY A 44 11.079 -0.273 3.341 1.00 0.00 C ATOM 663 C GLY A 44 10.587 -1.523 4.072 1.00 0.00 C ATOM 664 O GLY A 44 11.362 -2.256 4.655 1.00 0.00 O ATOM 0 H GLY A 44 9.117 0.493 3.007 1.00 0.00 H new ATOM 0 HA2 GLY A 44 11.324 -0.516 2.307 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.992 0.098 3.806 1.00 0.00 H new ATOM 668 N ASN A 45 9.305 -1.773 4.052 1.00 0.00 N ATOM 669 CA ASN A 45 8.777 -2.978 4.755 1.00 0.00 C ATOM 670 C ASN A 45 7.442 -3.426 4.150 1.00 0.00 C ATOM 671 O ASN A 45 6.392 -2.926 4.503 1.00 0.00 O ATOM 672 CB ASN A 45 8.582 -2.534 6.205 1.00 0.00 C ATOM 673 CG ASN A 45 9.914 -2.035 6.770 1.00 0.00 C ATOM 674 OD1 ASN A 45 10.247 -0.874 6.635 1.00 0.00 O ATOM 675 ND2 ASN A 45 10.694 -2.868 7.401 1.00 0.00 N ATOM 0 H ASN A 45 8.605 -1.199 3.583 1.00 0.00 H new ATOM 0 HA ASN A 45 9.456 -3.827 4.668 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.834 -1.743 6.257 1.00 0.00 H new ATOM 0 HB3 ASN A 45 8.209 -3.365 6.804 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.584 -2.545 7.781 1.00 0.00 H new ATOM 0 HD22 ASN A 45 10.414 -3.842 7.514 1.00 0.00 H new ATOM 682 N CYS A 46 7.479 -4.373 3.249 1.00 0.00 N ATOM 683 CA CYS A 46 6.217 -4.880 2.619 1.00 0.00 C ATOM 684 C CYS A 46 5.090 -4.937 3.654 1.00 0.00 C ATOM 685 O CYS A 46 5.315 -5.252 4.805 1.00 0.00 O ATOM 686 CB CYS A 46 6.569 -6.288 2.141 1.00 0.00 C ATOM 687 SG CYS A 46 5.307 -6.928 1.003 1.00 0.00 S ATOM 0 H CYS A 46 8.333 -4.822 2.919 1.00 0.00 H new ATOM 0 HA CYS A 46 5.869 -4.239 1.809 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.539 -6.274 1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.661 -6.954 2.999 1.00 0.00 H new ATOM 0 HG CYS A 46 5.087 -8.183 1.261 1.00 0.00 H new ATOM 692 N PRO A 47 3.911 -4.629 3.198 1.00 0.00 N ATOM 693 CA PRO A 47 2.702 -4.635 4.074 1.00 0.00 C ATOM 694 C PRO A 47 2.392 -6.040 4.588 1.00 0.00 C ATOM 695 O PRO A 47 1.497 -6.230 5.389 1.00 0.00 O ATOM 696 CB PRO A 47 1.601 -4.161 3.127 1.00 0.00 C ATOM 697 CG PRO A 47 2.112 -4.537 1.778 1.00 0.00 C ATOM 698 CD PRO A 47 3.572 -4.237 1.827 1.00 0.00 C ATOM 0 HA PRO A 47 2.818 -4.016 4.964 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.649 -4.646 3.344 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.437 -3.086 3.208 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.932 -5.591 1.566 1.00 0.00 H new ATOM 0 HG3 PRO A 47 1.617 -3.965 0.994 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.132 -4.809 1.087 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.780 -3.184 1.639 1.00 0.00 H new ATOM 706 N GLU A 48 3.099 -7.031 4.128 1.00 0.00 N ATOM 707 CA GLU A 48 2.796 -8.412 4.598 1.00 0.00 C ATOM 708 C GLU A 48 4.071 -9.258 4.811 1.00 0.00 C ATOM 709 O GLU A 48 4.159 -10.003 5.767 1.00 0.00 O ATOM 710 CB GLU A 48 1.896 -9.001 3.506 1.00 0.00 C ATOM 711 CG GLU A 48 2.506 -8.761 2.123 1.00 0.00 C ATOM 712 CD GLU A 48 3.558 -9.823 1.853 1.00 0.00 C ATOM 713 OE1 GLU A 48 3.207 -10.991 1.826 1.00 0.00 O ATOM 714 OE2 GLU A 48 4.699 -9.447 1.680 1.00 0.00 O ATOM 0 H GLU A 48 3.863 -6.950 3.457 1.00 0.00 H new ATOM 0 HA GLU A 48 2.312 -8.407 5.574 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.765 -10.070 3.672 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.906 -8.547 3.558 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.730 -8.797 1.358 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.953 -7.768 2.076 1.00 0.00 H new ATOM 721 N CYS A 49 5.061 -9.161 3.957 1.00 0.00 N ATOM 722 CA CYS A 49 6.301 -9.980 4.175 1.00 0.00 C ATOM 723 C CYS A 49 7.473 -9.068 4.555 1.00 0.00 C ATOM 724 O CYS A 49 8.618 -9.474 4.548 1.00 0.00 O ATOM 725 CB CYS A 49 6.568 -10.755 2.861 1.00 0.00 C ATOM 726 SG CYS A 49 7.571 -9.778 1.694 1.00 0.00 S ATOM 0 H CYS A 49 5.069 -8.562 3.131 1.00 0.00 H new ATOM 0 HA CYS A 49 6.178 -10.685 4.997 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.081 -11.690 3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.619 -11.017 2.394 1.00 0.00 H new ATOM 0 HG CYS A 49 6.879 -8.762 1.272 1.00 0.00 H new ATOM 731 N GLY A 50 7.173 -7.844 4.909 1.00 0.00 N ATOM 732 CA GLY A 50 8.229 -6.871 5.324 1.00 0.00 C ATOM 733 C GLY A 50 9.545 -7.128 4.586 1.00 0.00 C ATOM 734 O GLY A 50 10.604 -7.138 5.182 1.00 0.00 O ATOM 0 H GLY A 50 6.224 -7.472 4.928 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.889 -5.855 5.123 1.00 0.00 H new ATOM 0 HA3 GLY A 50 8.392 -6.945 6.399 1.00 0.00 H new ATOM 738 N THR A 51 9.501 -7.323 3.296 1.00 0.00 N ATOM 739 CA THR A 51 10.771 -7.562 2.551 1.00 0.00 C ATOM 740 C THR A 51 11.646 -6.309 2.621 1.00 0.00 C ATOM 741 O THR A 51 11.144 -5.209 2.744 1.00 0.00 O ATOM 742 CB THR A 51 10.355 -7.842 1.107 1.00 0.00 C ATOM 743 OG1 THR A 51 11.517 -8.036 0.313 1.00 0.00 O ATOM 744 CG2 THR A 51 9.554 -6.659 0.563 1.00 0.00 C ATOM 0 H THR A 51 8.652 -7.327 2.731 1.00 0.00 H new ATOM 0 HA THR A 51 11.345 -8.390 2.967 1.00 0.00 H new ATOM 0 HB THR A 51 9.736 -8.739 1.074 1.00 0.00 H new ATOM 0 HG1 THR A 51 11.254 -8.218 -0.613 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.259 -6.862 -0.467 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.663 -6.511 1.173 1.00 0.00 H new ATOM 0 HG23 THR A 51 10.168 -5.759 0.594 1.00 0.00 H new ATOM 752 N PRO A 52 12.928 -6.518 2.541 1.00 0.00 N ATOM 753 CA PRO A 52 13.883 -5.386 2.597 1.00 0.00 C ATOM 754 C PRO A 52 13.798 -4.557 1.313 1.00 0.00 C ATOM 755 O PRO A 52 14.676 -4.605 0.474 1.00 0.00 O ATOM 756 CB PRO A 52 15.242 -6.071 2.719 1.00 0.00 C ATOM 757 CG PRO A 52 15.042 -7.431 2.132 1.00 0.00 C ATOM 758 CD PRO A 52 13.607 -7.809 2.389 1.00 0.00 C ATOM 0 HA PRO A 52 13.687 -4.695 3.417 1.00 0.00 H new ATOM 0 HB2 PRO A 52 16.013 -5.518 2.182 1.00 0.00 H new ATOM 0 HB3 PRO A 52 15.561 -6.133 3.759 1.00 0.00 H new ATOM 0 HG2 PRO A 52 15.255 -7.426 1.063 1.00 0.00 H new ATOM 0 HG3 PRO A 52 15.720 -8.153 2.588 1.00 0.00 H new ATOM 0 HD2 PRO A 52 13.191 -8.385 1.563 1.00 0.00 H new ATOM 0 HD3 PRO A 52 13.509 -8.421 3.286 1.00 0.00 H new ATOM 766 N LEU A 53 12.749 -3.796 1.152 1.00 0.00 N ATOM 767 CA LEU A 53 12.619 -2.970 -0.078 1.00 0.00 C ATOM 768 C LEU A 53 13.793 -1.984 -0.164 1.00 0.00 C ATOM 769 O LEU A 53 14.927 -2.388 -0.330 1.00 0.00 O ATOM 770 CB LEU A 53 11.278 -2.249 0.078 1.00 0.00 C ATOM 771 CG LEU A 53 10.137 -3.221 -0.237 1.00 0.00 C ATOM 772 CD1 LEU A 53 8.818 -2.452 -0.300 1.00 0.00 C ATOM 773 CD2 LEU A 53 10.394 -3.898 -1.584 1.00 0.00 C ATOM 0 H LEU A 53 11.980 -3.712 1.817 1.00 0.00 H new ATOM 0 HA LEU A 53 12.644 -3.557 -0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.174 -1.866 1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 53 11.234 -1.390 -0.592 1.00 0.00 H new ATOM 0 HG LEU A 53 10.083 -3.979 0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.005 -3.142 -0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.631 -1.971 0.660 1.00 0.00 H new ATOM 0 HD13 LEU A 53 8.876 -1.694 -1.081 1.00 0.00 H new ATOM 0 HD21 LEU A 53 9.580 -4.589 -1.805 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.450 -3.141 -2.367 1.00 0.00 H new ATOM 0 HD23 LEU A 53 11.335 -4.447 -1.542 1.00 0.00 H new ATOM 785 N ARG A 54 13.553 -0.703 -0.051 1.00 0.00 N ATOM 786 CA ARG A 54 14.691 0.262 -0.128 1.00 0.00 C ATOM 787 C ARG A 54 14.193 1.710 -0.176 1.00 0.00 C ATOM 788 O ARG A 54 14.684 2.566 0.534 1.00 0.00 O ATOM 789 CB ARG A 54 15.422 -0.089 -1.424 1.00 0.00 C ATOM 790 CG ARG A 54 16.854 -0.521 -1.102 1.00 0.00 C ATOM 791 CD ARG A 54 17.841 0.388 -1.839 1.00 0.00 C ATOM 792 NE ARG A 54 18.800 -0.541 -2.497 1.00 0.00 N ATOM 793 CZ ARG A 54 19.953 -0.097 -2.918 1.00 0.00 C ATOM 794 NH1 ARG A 54 20.002 0.886 -3.773 1.00 0.00 N ATOM 795 NH2 ARG A 54 21.059 -0.638 -2.482 1.00 0.00 N ATOM 0 H ARG A 54 12.632 -0.287 0.089 1.00 0.00 H new ATOM 0 HA ARG A 54 15.335 0.188 0.748 1.00 0.00 H new ATOM 0 HB2 ARG A 54 14.897 -0.890 -1.944 1.00 0.00 H new ATOM 0 HB3 ARG A 54 15.432 0.772 -2.093 1.00 0.00 H new ATOM 0 HG2 ARG A 54 17.028 -0.468 -0.027 1.00 0.00 H new ATOM 0 HG3 ARG A 54 17.007 -1.558 -1.399 1.00 0.00 H new ATOM 0 HD2 ARG A 54 17.331 1.013 -2.572 1.00 0.00 H new ATOM 0 HD3 ARG A 54 18.352 1.059 -1.148 1.00 0.00 H new ATOM 0 HE ARG A 54 18.556 -1.524 -2.619 1.00 0.00 H new ATOM 0 HH11 ARG A 54 19.139 1.309 -4.114 1.00 0.00 H new ATOM 0 HH12 ARG A 54 20.904 1.232 -4.101 1.00 0.00 H new ATOM 0 HH21 ARG A 54 21.021 -1.407 -1.813 1.00 0.00 H new ATOM 0 HH22 ARG A 54 21.960 -0.292 -2.811 1.00 0.00 H new ATOM 809 N LYS A 55 13.233 1.999 -1.011 1.00 0.00 N ATOM 810 CA LYS A 55 12.728 3.402 -1.098 1.00 0.00 C ATOM 811 C LYS A 55 11.269 3.430 -1.566 1.00 0.00 C ATOM 812 O LYS A 55 10.857 4.306 -2.299 1.00 0.00 O ATOM 813 CB LYS A 55 13.650 4.090 -2.115 1.00 0.00 C ATOM 814 CG LYS A 55 13.216 3.759 -3.550 1.00 0.00 C ATOM 815 CD LYS A 55 13.002 2.250 -3.700 1.00 0.00 C ATOM 816 CE LYS A 55 12.799 1.901 -5.176 1.00 0.00 C ATOM 817 NZ LYS A 55 13.842 2.676 -5.907 1.00 0.00 N ATOM 0 H LYS A 55 12.778 1.331 -1.633 1.00 0.00 H new ATOM 0 HA LYS A 55 12.742 3.905 -0.131 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.627 5.169 -1.962 1.00 0.00 H new ATOM 0 HB3 LYS A 55 14.679 3.767 -1.957 1.00 0.00 H new ATOM 0 HG2 LYS A 55 12.296 4.291 -3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 55 13.975 4.099 -4.255 1.00 0.00 H new ATOM 0 HD2 LYS A 55 13.862 1.710 -3.304 1.00 0.00 H new ATOM 0 HD3 LYS A 55 12.134 1.937 -3.120 1.00 0.00 H new ATOM 0 HE2 LYS A 55 12.912 0.830 -5.347 1.00 0.00 H new ATOM 0 HE3 LYS A 55 11.798 2.174 -5.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 14.045 2.213 -6.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 13.499 3.642 -6.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.710 2.714 -5.336 1.00 0.00 H new ATOM 831 N SER A 56 10.482 2.480 -1.140 1.00 0.00 N ATOM 832 CA SER A 56 9.047 2.449 -1.554 1.00 0.00 C ATOM 833 C SER A 56 8.930 2.063 -3.033 1.00 0.00 C ATOM 834 O SER A 56 8.525 2.855 -3.861 1.00 0.00 O ATOM 835 CB SER A 56 8.523 3.868 -1.327 1.00 0.00 C ATOM 836 OG SER A 56 9.293 4.496 -0.312 1.00 0.00 O ATOM 0 H SER A 56 10.770 1.722 -0.522 1.00 0.00 H new ATOM 0 HA SER A 56 8.476 1.715 -0.986 1.00 0.00 H new ATOM 0 HB2 SER A 56 8.582 4.442 -2.252 1.00 0.00 H new ATOM 0 HB3 SER A 56 7.473 3.838 -1.037 1.00 0.00 H new ATOM 0 HG SER A 56 8.961 5.406 -0.165 1.00 0.00 H new ATOM 842 N ASN A 57 9.279 0.850 -3.371 1.00 0.00 N ATOM 843 CA ASN A 57 9.188 0.412 -4.796 1.00 0.00 C ATOM 844 C ASN A 57 7.904 -0.393 -5.018 1.00 0.00 C ATOM 845 O ASN A 57 7.897 -1.605 -4.925 1.00 0.00 O ATOM 846 CB ASN A 57 10.415 -0.474 -5.014 1.00 0.00 C ATOM 847 CG ASN A 57 10.372 -1.645 -4.035 1.00 0.00 C ATOM 848 OD1 ASN A 57 10.533 -1.465 -2.845 1.00 0.00 O ATOM 849 ND2 ASN A 57 10.160 -2.847 -4.493 1.00 0.00 N ATOM 0 H ASN A 57 9.623 0.143 -2.722 1.00 0.00 H new ATOM 0 HA ASN A 57 9.162 1.254 -5.488 1.00 0.00 H new ATOM 0 HB2 ASN A 57 10.434 -0.843 -6.040 1.00 0.00 H new ATOM 0 HB3 ASN A 57 11.327 0.105 -4.867 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.129 -3.639 -3.851 1.00 0.00 H new ATOM 0 HD22 ASN A 57 10.025 -2.995 -5.493 1.00 0.00 H new ATOM 856 N PHE A 58 6.816 0.270 -5.302 1.00 0.00 N ATOM 857 CA PHE A 58 5.538 -0.463 -5.518 1.00 0.00 C ATOM 858 C PHE A 58 4.969 -0.124 -6.899 1.00 0.00 C ATOM 859 O PHE A 58 4.802 1.028 -7.249 1.00 0.00 O ATOM 860 CB PHE A 58 4.611 0.005 -4.381 1.00 0.00 C ATOM 861 CG PHE A 58 5.210 -0.420 -3.062 1.00 0.00 C ATOM 862 CD1 PHE A 58 6.453 0.079 -2.642 1.00 0.00 C ATOM 863 CD2 PHE A 58 4.522 -1.340 -2.262 1.00 0.00 C ATOM 864 CE1 PHE A 58 6.997 -0.343 -1.424 1.00 0.00 C ATOM 865 CE2 PHE A 58 5.069 -1.758 -1.044 1.00 0.00 C ATOM 866 CZ PHE A 58 6.305 -1.260 -0.626 1.00 0.00 C ATOM 0 H PHE A 58 6.758 1.284 -5.393 1.00 0.00 H new ATOM 0 HA PHE A 58 5.661 -1.546 -5.499 1.00 0.00 H new ATOM 0 HB2 PHE A 58 4.493 1.088 -4.411 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.618 -0.427 -4.501 1.00 0.00 H new ATOM 0 HD1 PHE A 58 6.988 0.787 -3.258 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.567 -1.728 -2.586 1.00 0.00 H new ATOM 0 HE1 PHE A 58 7.953 0.040 -1.099 1.00 0.00 H new ATOM 0 HE2 PHE A 58 4.535 -2.466 -0.427 1.00 0.00 H new ATOM 0 HZ PHE A 58 6.727 -1.583 0.314 1.00 0.00 H new ATOM 876 N ARG A 59 4.684 -1.125 -7.687 1.00 0.00 N ATOM 877 CA ARG A 59 4.138 -0.872 -9.053 1.00 0.00 C ATOM 878 C ARG A 59 2.620 -0.771 -8.990 1.00 0.00 C ATOM 879 O ARG A 59 1.927 -1.738 -8.755 1.00 0.00 O ATOM 880 CB ARG A 59 4.563 -2.078 -9.893 1.00 0.00 C ATOM 881 CG ARG A 59 4.255 -3.376 -9.139 1.00 0.00 C ATOM 882 CD ARG A 59 4.009 -4.503 -10.144 1.00 0.00 C ATOM 883 NE ARG A 59 2.951 -3.982 -11.054 1.00 0.00 N ATOM 884 CZ ARG A 59 2.669 -4.618 -12.158 1.00 0.00 C ATOM 885 NH1 ARG A 59 3.440 -4.486 -13.203 1.00 0.00 N ATOM 886 NH2 ARG A 59 1.615 -5.385 -12.219 1.00 0.00 N ATOM 0 H ARG A 59 4.805 -2.108 -7.444 1.00 0.00 H new ATOM 0 HA ARG A 59 4.508 0.061 -9.479 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.038 -2.069 -10.848 1.00 0.00 H new ATOM 0 HB3 ARG A 59 5.629 -2.020 -10.114 1.00 0.00 H new ATOM 0 HG2 ARG A 59 5.086 -3.634 -8.483 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.379 -3.242 -8.505 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.918 -4.747 -10.694 1.00 0.00 H new ATOM 0 HD3 ARG A 59 3.685 -5.415 -9.643 1.00 0.00 H new ATOM 0 HE ARG A 59 2.447 -3.128 -10.814 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.263 -3.886 -13.157 1.00 0.00 H new ATOM 0 HH12 ARG A 59 3.219 -4.983 -14.066 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.011 -5.488 -11.403 1.00 0.00 H new ATOM 0 HH22 ARG A 59 1.395 -5.882 -13.082 1.00 0.00 H new ATOM 900 N VAL A 60 2.110 0.411 -9.177 1.00 0.00 N ATOM 901 CA VAL A 60 0.638 0.624 -9.097 1.00 0.00 C ATOM 902 C VAL A 60 -0.046 0.420 -10.450 1.00 0.00 C ATOM 903 O VAL A 60 0.463 0.790 -11.490 1.00 0.00 O ATOM 904 CB VAL A 60 0.500 2.064 -8.621 1.00 0.00 C ATOM 905 CG1 VAL A 60 1.181 3.004 -9.618 1.00 0.00 C ATOM 906 CG2 VAL A 60 -0.981 2.428 -8.503 1.00 0.00 C ATOM 0 H VAL A 60 2.654 1.248 -9.384 1.00 0.00 H new ATOM 0 HA VAL A 60 0.157 -0.091 -8.429 1.00 0.00 H new ATOM 0 HB VAL A 60 0.976 2.167 -7.646 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.080 4.034 -9.274 1.00 0.00 H new ATOM 0 HG12 VAL A 60 2.238 2.749 -9.695 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.710 2.900 -10.596 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.076 3.459 -8.162 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.460 2.322 -9.476 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -1.463 1.763 -7.786 1.00 0.00 H new ATOM 916 N GLN A 61 -1.207 -0.177 -10.422 1.00 0.00 N ATOM 917 CA GLN A 61 -1.971 -0.433 -11.676 1.00 0.00 C ATOM 918 C GLN A 61 -3.339 -1.027 -11.322 1.00 0.00 C ATOM 919 O GLN A 61 -3.624 -1.298 -10.170 1.00 0.00 O ATOM 920 CB GLN A 61 -1.132 -1.445 -12.459 1.00 0.00 C ATOM 921 CG GLN A 61 -0.952 -2.715 -11.626 1.00 0.00 C ATOM 922 CD GLN A 61 -2.091 -3.691 -11.929 1.00 0.00 C ATOM 923 OE1 GLN A 61 -3.017 -3.359 -12.642 1.00 0.00 O ATOM 924 NE2 GLN A 61 -2.062 -4.890 -11.413 1.00 0.00 N ATOM 0 H GLN A 61 -1.665 -0.503 -9.571 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.145 0.474 -12.255 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.620 -1.684 -13.404 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -0.160 -1.016 -12.702 1.00 0.00 H new ATOM 0 HG2 GLN A 61 0.008 -3.178 -11.853 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -0.943 -2.468 -10.564 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -1.285 -5.169 -10.814 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -2.817 -5.548 -11.609 1.00 0.00 H new ATOM 933 N LEU A 62 -4.188 -1.229 -12.290 1.00 0.00 N ATOM 934 CA LEU A 62 -5.531 -1.805 -11.988 1.00 0.00 C ATOM 935 C LEU A 62 -6.238 -2.223 -13.280 1.00 0.00 C ATOM 936 O LEU A 62 -6.823 -3.284 -13.363 1.00 0.00 O ATOM 937 CB LEU A 62 -6.298 -0.676 -11.296 1.00 0.00 C ATOM 938 CG LEU A 62 -7.216 -1.259 -10.219 1.00 0.00 C ATOM 939 CD1 LEU A 62 -6.379 -1.717 -9.023 1.00 0.00 C ATOM 940 CD2 LEU A 62 -8.208 -0.187 -9.763 1.00 0.00 C ATOM 0 H LEU A 62 -4.013 -1.022 -13.273 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.465 -2.697 -11.365 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -5.599 0.030 -10.848 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -6.886 -0.122 -12.027 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.759 -2.111 -10.629 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.035 -2.132 -8.257 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.670 -2.480 -9.346 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.835 -0.866 -8.613 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.863 -0.600 -8.996 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.662 0.664 -9.355 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -8.806 0.140 -10.613 1.00 0.00 H new