USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 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 33 ASN : amide:sc= -2.04! C(o=0.021!,f=-7.4!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 150:sc= 2.06 (180deg=1.22) USER MOD Single : A 1 ASP N :NH3+ -106:sc= 0.122 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -170:sc= -0.0062 USER MOD Single : A 6 ASN : amide:sc= 0.84 K(o=0.84,f=-6.9!) USER MOD Single : A 11 THR OG1 : rot 82:sc= 0.0389 USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 1.23 (180deg=1.19) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot -98:sc= 0.187 USER MOD Single : A 18 SER OG : rot 129:sc= -1.35! USER MOD Single : A 22 THR OG1 : rot 72:sc= 1.26 USER MOD Single : A 29 SER OG : rot 117:sc= 1.34 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.0162 K(o=-0.016,f=-1) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.575 -9.717 9.896 1.00 0.00 N ATOM 2 CA ASP A 1 -5.594 -8.690 10.927 1.00 0.00 C ATOM 3 C ASP A 1 -6.515 -7.565 10.473 1.00 0.00 C ATOM 4 O ASP A 1 -6.872 -7.491 9.294 1.00 0.00 O ATOM 5 CB ASP A 1 -4.174 -8.152 11.163 1.00 0.00 C ATOM 6 CG ASP A 1 -3.980 -7.589 12.551 1.00 0.00 C ATOM 7 OD1 ASP A 1 -4.965 -7.158 13.180 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.836 -7.567 13.047 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.129 -10.538 10.214 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.989 -9.338 9.021 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.594 -10.010 9.716 1.00 0.00 H new ATOM 0 HA ASP A 1 -5.959 -9.111 11.864 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.455 -8.955 10.999 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -3.959 -7.376 10.429 1.00 0.00 H new ATOM 15 N ARG A 2 -6.874 -6.671 11.379 1.00 0.00 N ATOM 16 CA ARG A 2 -7.807 -5.582 11.081 1.00 0.00 C ATOM 17 C ARG A 2 -7.055 -4.353 10.549 1.00 0.00 C ATOM 18 O ARG A 2 -7.278 -3.207 10.956 1.00 0.00 O ATOM 19 CB ARG A 2 -8.752 -5.254 12.295 1.00 0.00 C ATOM 20 CG ARG A 2 -8.146 -4.464 13.471 1.00 0.00 C ATOM 21 CD ARG A 2 -7.135 -5.261 14.266 1.00 0.00 C ATOM 22 NE ARG A 2 -6.486 -4.435 15.276 1.00 0.00 N ATOM 23 CZ ARG A 2 -5.182 -4.433 15.569 1.00 0.00 C ATOM 24 NH1 ARG A 2 -4.344 -5.280 14.974 1.00 0.00 N ATOM 25 NH2 ARG A 2 -4.724 -3.591 16.470 1.00 0.00 N ATOM 0 H ARG A 2 -6.532 -6.674 12.340 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.472 -5.917 10.285 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.605 -4.692 11.916 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.139 -6.196 12.685 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.668 -3.563 13.087 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.948 -4.141 14.135 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.630 -6.105 14.746 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.384 -5.674 13.593 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.081 -3.800 15.808 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.695 -5.943 14.283 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.352 -5.265 15.209 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.362 -2.948 16.938 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.730 -3.582 16.701 1.00 0.00 H new ATOM 39 N ILE A 3 -6.171 -4.623 9.629 1.00 0.00 N ATOM 40 CA ILE A 3 -5.354 -3.626 9.020 1.00 0.00 C ATOM 41 C ILE A 3 -6.183 -2.848 7.990 1.00 0.00 C ATOM 42 O ILE A 3 -6.604 -3.376 6.958 1.00 0.00 O ATOM 43 CB ILE A 3 -4.064 -4.267 8.393 1.00 0.00 C ATOM 44 CG1 ILE A 3 -3.160 -3.219 7.741 1.00 0.00 C ATOM 45 CG2 ILE A 3 -4.381 -5.408 7.434 1.00 0.00 C ATOM 46 CD1 ILE A 3 -2.452 -2.339 8.745 1.00 0.00 C ATOM 0 H ILE A 3 -5.999 -5.565 9.278 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.010 -2.920 9.776 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.509 -4.703 9.224 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.418 -3.723 7.122 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.758 -2.594 7.077 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.453 -5.813 7.031 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.918 -6.193 7.967 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.999 -5.036 6.617 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.827 -1.617 8.219 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.189 -1.809 9.348 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.828 -2.955 9.393 1.00 0.00 H new ATOM 58 N CYS A 4 -6.447 -1.608 8.293 1.00 0.00 N ATOM 59 CA CYS A 4 -7.256 -0.784 7.454 1.00 0.00 C ATOM 60 C CYS A 4 -6.436 0.069 6.532 1.00 0.00 C ATOM 61 O CYS A 4 -6.848 1.133 6.088 1.00 0.00 O ATOM 62 CB CYS A 4 -8.256 0.004 8.266 1.00 0.00 C ATOM 63 SG CYS A 4 -9.582 -1.037 8.985 1.00 0.00 S ATOM 0 H CYS A 4 -6.104 -1.143 9.133 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.832 -1.440 6.801 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.734 0.522 9.070 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.706 0.769 7.633 1.00 0.00 H new ATOM 68 N THR A 5 -5.286 -0.409 6.267 1.00 0.00 N ATOM 69 CA THR A 5 -4.410 0.158 5.316 1.00 0.00 C ATOM 70 C THR A 5 -4.711 -0.519 3.978 1.00 0.00 C ATOM 71 O THR A 5 -5.049 -1.717 3.954 1.00 0.00 O ATOM 72 CB THR A 5 -2.954 -0.091 5.767 1.00 0.00 C ATOM 73 OG1 THR A 5 -2.788 0.450 7.088 1.00 0.00 O ATOM 74 CG2 THR A 5 -1.950 0.566 4.844 1.00 0.00 C ATOM 0 H THR A 5 -4.910 -1.240 6.723 1.00 0.00 H new ATOM 0 HA THR A 5 -4.544 1.235 5.219 1.00 0.00 H new ATOM 0 HB THR A 5 -2.773 -1.166 5.748 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.838 0.443 7.327 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.940 0.363 5.201 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.066 0.166 3.837 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.120 1.643 4.828 1.00 0.00 H new ATOM 82 N ASN A 6 -4.669 0.222 2.903 1.00 0.00 N ATOM 83 CA ASN A 6 -4.912 -0.359 1.602 1.00 0.00 C ATOM 84 C ASN A 6 -3.913 0.170 0.608 1.00 0.00 C ATOM 85 O ASN A 6 -3.228 1.165 0.881 1.00 0.00 O ATOM 86 CB ASN A 6 -6.368 -0.178 1.112 1.00 0.00 C ATOM 87 CG ASN A 6 -6.728 1.231 0.715 1.00 0.00 C ATOM 88 OD1 ASN A 6 -6.382 1.692 -0.384 1.00 0.00 O ATOM 89 ND2 ASN A 6 -7.457 1.908 1.561 1.00 0.00 N ATOM 0 H ASN A 6 -4.471 1.223 2.897 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.776 -1.436 1.697 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.534 -0.835 0.258 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.046 -0.503 1.901 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.763 2.853 1.328 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.720 1.492 2.454 1.00 0.00 H new ATOM 96 N CYS A 7 -3.850 -0.459 -0.534 1.00 0.00 N ATOM 97 CA CYS A 7 -2.829 -0.202 -1.534 1.00 0.00 C ATOM 98 C CYS A 7 -3.004 1.146 -2.219 1.00 0.00 C ATOM 99 O CYS A 7 -2.019 1.829 -2.552 1.00 0.00 O ATOM 100 CB CYS A 7 -2.843 -1.322 -2.562 1.00 0.00 C ATOM 101 SG CYS A 7 -1.329 -1.490 -3.534 1.00 0.00 S ATOM 0 H CYS A 7 -4.517 -1.180 -0.809 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.866 -0.169 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.032 -2.264 -2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.678 -1.158 -3.244 1.00 0.00 H new ATOM 106 N CYS A 8 -4.234 1.557 -2.410 1.00 0.00 N ATOM 107 CA CYS A 8 -4.482 2.781 -3.094 1.00 0.00 C ATOM 108 C CYS A 8 -4.237 3.943 -2.165 1.00 0.00 C ATOM 109 O CYS A 8 -3.685 4.960 -2.563 1.00 0.00 O ATOM 110 CB CYS A 8 -5.881 2.810 -3.637 1.00 0.00 C ATOM 111 SG CYS A 8 -6.054 3.799 -5.165 1.00 0.00 S ATOM 0 H CYS A 8 -5.068 1.058 -2.100 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.798 2.861 -3.939 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.205 1.789 -3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.549 3.213 -2.876 1.00 0.00 H new ATOM 116 N ALA A 9 -4.582 3.763 -0.909 1.00 0.00 N ATOM 117 CA ALA A 9 -4.361 4.773 0.120 1.00 0.00 C ATOM 118 C ALA A 9 -2.900 4.744 0.623 1.00 0.00 C ATOM 119 O ALA A 9 -2.622 4.941 1.813 1.00 0.00 O ATOM 120 CB ALA A 9 -5.327 4.566 1.276 1.00 0.00 C ATOM 0 H ALA A 9 -5.026 2.912 -0.565 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.544 5.753 -0.320 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.152 5.326 2.037 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.352 4.646 0.913 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.171 3.577 1.708 1.00 0.00 H new ATOM 126 N GLY A 10 -1.983 4.442 -0.272 1.00 0.00 N ATOM 127 CA GLY A 10 -0.598 4.478 0.029 1.00 0.00 C ATOM 128 C GLY A 10 0.074 5.467 -0.858 1.00 0.00 C ATOM 129 O GLY A 10 -0.542 5.962 -1.813 1.00 0.00 O ATOM 0 H GLY A 10 -2.196 4.165 -1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.448 4.749 1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.158 3.490 -0.110 1.00 0.00 H new ATOM 133 N THR A 11 1.280 5.781 -0.567 1.00 0.00 N ATOM 134 CA THR A 11 2.010 6.732 -1.338 1.00 0.00 C ATOM 135 C THR A 11 2.958 6.038 -2.305 1.00 0.00 C ATOM 136 O THR A 11 3.503 4.959 -1.997 1.00 0.00 O ATOM 137 CB THR A 11 2.818 7.632 -0.401 1.00 0.00 C ATOM 138 OG1 THR A 11 2.564 7.242 0.972 1.00 0.00 O ATOM 139 CG2 THR A 11 2.433 9.091 -0.597 1.00 0.00 C ATOM 0 H THR A 11 1.799 5.386 0.218 1.00 0.00 H new ATOM 0 HA THR A 11 1.300 7.326 -1.913 1.00 0.00 H new ATOM 0 HB THR A 11 3.878 7.519 -0.629 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.125 6.472 1.203 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.018 9.716 0.078 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.632 9.385 -1.628 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.372 9.219 -0.382 1.00 0.00 H new ATOM 147 N LYS A 12 3.094 6.625 -3.488 1.00 0.00 N ATOM 148 CA LYS A 12 4.077 6.204 -4.480 1.00 0.00 C ATOM 149 C LYS A 12 5.468 6.110 -3.825 1.00 0.00 C ATOM 150 O LYS A 12 5.839 6.958 -3.002 1.00 0.00 O ATOM 151 CB LYS A 12 4.120 7.240 -5.606 1.00 0.00 C ATOM 152 CG LYS A 12 4.200 8.670 -5.083 1.00 0.00 C ATOM 153 CD LYS A 12 4.310 9.689 -6.181 1.00 0.00 C ATOM 154 CE LYS A 12 5.684 9.697 -6.812 1.00 0.00 C ATOM 155 NZ LYS A 12 5.833 10.832 -7.724 1.00 0.00 N ATOM 0 H LYS A 12 2.521 7.413 -3.789 1.00 0.00 H new ATOM 0 HA LYS A 12 3.800 5.228 -4.879 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.981 7.042 -6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.231 7.133 -6.227 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.314 8.883 -4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.061 8.762 -4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.561 9.480 -6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.089 10.678 -5.781 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.446 9.748 -6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.845 8.766 -7.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.720 10.734 -8.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.031 10.853 -8.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.854 11.716 -7.177 1.00 0.00 H new ATOM 169 N GLY A 13 6.203 5.092 -4.161 1.00 0.00 N ATOM 170 CA GLY A 13 7.510 4.912 -3.584 1.00 0.00 C ATOM 171 C GLY A 13 7.508 3.784 -2.589 1.00 0.00 C ATOM 172 O GLY A 13 8.490 3.060 -2.452 1.00 0.00 O ATOM 0 H GLY A 13 5.925 4.373 -4.829 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.234 4.706 -4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.826 5.833 -3.094 1.00 0.00 H new ATOM 176 N CYS A 14 6.407 3.612 -1.915 1.00 0.00 N ATOM 177 CA CYS A 14 6.277 2.556 -0.951 1.00 0.00 C ATOM 178 C CYS A 14 5.536 1.394 -1.583 1.00 0.00 C ATOM 179 O CYS A 14 4.583 1.593 -2.341 1.00 0.00 O ATOM 180 CB CYS A 14 5.566 3.068 0.297 1.00 0.00 C ATOM 181 SG CYS A 14 6.410 4.497 1.074 1.00 0.00 S ATOM 0 H CYS A 14 5.577 4.197 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 14 7.263 2.208 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.547 3.354 0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.493 2.259 1.023 1.00 0.00 H new ATOM 186 N LYS A 15 5.982 0.195 -1.312 1.00 0.00 N ATOM 187 CA LYS A 15 5.406 -0.967 -1.928 1.00 0.00 C ATOM 188 C LYS A 15 4.663 -1.764 -0.895 1.00 0.00 C ATOM 189 O LYS A 15 5.212 -2.098 0.146 1.00 0.00 O ATOM 190 CB LYS A 15 6.497 -1.825 -2.564 1.00 0.00 C ATOM 191 CG LYS A 15 7.484 -1.041 -3.421 1.00 0.00 C ATOM 192 CD LYS A 15 8.451 -1.955 -4.156 1.00 0.00 C ATOM 193 CE LYS A 15 9.168 -2.918 -3.211 1.00 0.00 C ATOM 194 NZ LYS A 15 10.122 -3.783 -3.928 1.00 0.00 N ATOM 0 H LYS A 15 6.746 -0.000 -0.665 1.00 0.00 H new ATOM 0 HA LYS A 15 4.714 -0.651 -2.709 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.046 -2.340 -1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.028 -2.593 -3.179 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.936 -0.436 -4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.045 -0.352 -2.790 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.907 -2.525 -4.909 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.189 -1.351 -4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.697 -2.350 -2.446 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.433 -3.537 -2.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.588 -4.421 -3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.614 -4.344 -4.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.839 -3.194 -4.398 1.00 0.00 H new ATOM 208 N TYR A 16 3.440 -2.069 -1.179 1.00 0.00 N ATOM 209 CA TYR A 16 2.618 -2.803 -0.273 1.00 0.00 C ATOM 210 C TYR A 16 2.987 -4.253 -0.290 1.00 0.00 C ATOM 211 O TYR A 16 3.076 -4.882 -1.352 1.00 0.00 O ATOM 212 CB TYR A 16 1.157 -2.570 -0.561 1.00 0.00 C ATOM 213 CG TYR A 16 0.678 -1.305 0.082 1.00 0.00 C ATOM 214 CD1 TYR A 16 0.408 -1.285 1.425 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.512 -0.134 -0.637 1.00 0.00 C ATOM 216 CE1 TYR A 16 -0.018 -0.158 2.053 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.081 1.017 -0.011 1.00 0.00 C ATOM 218 CZ TYR A 16 -0.182 0.990 1.343 1.00 0.00 C ATOM 219 OH TYR A 16 -0.631 2.110 1.985 1.00 0.00 O ATOM 0 H TYR A 16 2.979 -1.814 -2.053 1.00 0.00 H new ATOM 0 HA TYR A 16 2.795 -2.440 0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.999 -2.517 -1.638 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.571 -3.413 -0.194 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.537 -2.190 2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.722 -0.121 -1.696 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.226 -0.174 3.113 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.049 1.929 -0.574 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.596 2.204 1.843 1.00 0.00 H new ATOM 229 N PHE A 17 3.218 -4.768 0.876 1.00 0.00 N ATOM 230 CA PHE A 17 3.750 -6.067 1.054 1.00 0.00 C ATOM 231 C PHE A 17 3.225 -6.704 2.326 1.00 0.00 C ATOM 232 O PHE A 17 2.885 -6.010 3.304 1.00 0.00 O ATOM 233 CB PHE A 17 5.276 -5.896 1.002 1.00 0.00 C ATOM 234 CG PHE A 17 6.161 -6.785 1.813 1.00 0.00 C ATOM 235 CD1 PHE A 17 6.448 -6.445 3.115 1.00 0.00 C ATOM 236 CD2 PHE A 17 6.768 -7.898 1.267 1.00 0.00 C ATOM 237 CE1 PHE A 17 7.302 -7.189 3.868 1.00 0.00 C ATOM 238 CE2 PHE A 17 7.644 -8.651 2.020 1.00 0.00 C ATOM 239 CZ PHE A 17 7.907 -8.289 3.328 1.00 0.00 C ATOM 0 H PHE A 17 3.034 -4.276 1.750 1.00 0.00 H new ATOM 0 HA PHE A 17 3.440 -6.765 0.276 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.578 -6.004 -0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.496 -4.869 1.293 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.986 -5.570 3.548 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.556 -8.180 0.246 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.502 -6.911 4.892 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.122 -9.519 1.590 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.591 -8.876 3.923 1.00 0.00 H new ATOM 249 N SER A 18 3.071 -7.987 2.281 1.00 0.00 N ATOM 250 CA SER A 18 2.629 -8.735 3.388 1.00 0.00 C ATOM 251 C SER A 18 3.847 -9.341 4.096 1.00 0.00 C ATOM 252 O SER A 18 4.814 -9.757 3.440 1.00 0.00 O ATOM 253 CB SER A 18 1.636 -9.778 2.898 1.00 0.00 C ATOM 254 OG SER A 18 2.158 -10.550 1.832 1.00 0.00 O ATOM 0 H SER A 18 3.256 -8.547 1.449 1.00 0.00 H new ATOM 0 HA SER A 18 2.114 -8.113 4.120 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.365 -10.436 3.723 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.721 -9.283 2.572 1.00 0.00 H new ATOM 0 HG SER A 18 2.044 -11.503 2.031 1.00 0.00 H new ATOM 260 N ASP A 19 3.779 -9.419 5.420 1.00 0.00 N ATOM 261 CA ASP A 19 4.928 -9.787 6.284 1.00 0.00 C ATOM 262 C ASP A 19 5.378 -11.231 6.099 1.00 0.00 C ATOM 263 O ASP A 19 6.440 -11.635 6.586 1.00 0.00 O ATOM 264 CB ASP A 19 4.608 -9.531 7.762 1.00 0.00 C ATOM 265 CG ASP A 19 3.908 -10.688 8.444 1.00 0.00 C ATOM 266 OD1 ASP A 19 2.676 -10.814 8.316 1.00 0.00 O ATOM 267 OD2 ASP A 19 4.566 -11.478 9.139 1.00 0.00 O ATOM 0 H ASP A 19 2.924 -9.230 5.942 1.00 0.00 H new ATOM 0 HA ASP A 19 5.754 -9.147 5.972 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.535 -9.315 8.293 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.982 -8.642 7.840 1.00 0.00 H new ATOM 272 N ASP A 20 4.576 -12.007 5.406 1.00 0.00 N ATOM 273 CA ASP A 20 4.920 -13.387 5.104 1.00 0.00 C ATOM 274 C ASP A 20 5.996 -13.418 4.022 1.00 0.00 C ATOM 275 O ASP A 20 6.637 -14.450 3.790 1.00 0.00 O ATOM 276 CB ASP A 20 3.688 -14.179 4.636 1.00 0.00 C ATOM 277 CG ASP A 20 3.250 -13.808 3.241 1.00 0.00 C ATOM 278 OD1 ASP A 20 2.524 -12.812 3.085 1.00 0.00 O ATOM 279 OD2 ASP A 20 3.641 -14.495 2.279 1.00 0.00 O ATOM 0 H ASP A 20 3.674 -11.708 5.036 1.00 0.00 H new ATOM 0 HA ASP A 20 5.296 -13.854 6.014 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.913 -15.245 4.670 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.865 -14.005 5.329 1.00 0.00 H new ATOM 284 N GLY A 21 6.190 -12.282 3.378 1.00 0.00 N ATOM 285 CA GLY A 21 7.169 -12.165 2.347 1.00 0.00 C ATOM 286 C GLY A 21 6.533 -12.192 0.989 1.00 0.00 C ATOM 287 O GLY A 21 6.945 -12.964 0.124 1.00 0.00 O ATOM 0 H GLY A 21 5.669 -11.425 3.564 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.724 -11.235 2.473 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.888 -12.980 2.431 1.00 0.00 H new ATOM 291 N THR A 22 5.509 -11.401 0.809 1.00 0.00 N ATOM 292 CA THR A 22 4.838 -11.330 -0.455 1.00 0.00 C ATOM 293 C THR A 22 4.576 -9.884 -0.847 1.00 0.00 C ATOM 294 O THR A 22 3.969 -9.121 -0.094 1.00 0.00 O ATOM 295 CB THR A 22 3.507 -12.123 -0.430 1.00 0.00 C ATOM 296 OG1 THR A 22 3.767 -13.495 -0.099 1.00 0.00 O ATOM 297 CG2 THR A 22 2.792 -12.063 -1.775 1.00 0.00 C ATOM 0 H THR A 22 5.121 -10.793 1.530 1.00 0.00 H new ATOM 0 HA THR A 22 5.493 -11.783 -1.200 1.00 0.00 H new ATOM 0 HB THR A 22 2.864 -11.667 0.322 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.018 -13.562 0.846 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.863 -12.630 -1.719 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.569 -11.025 -2.023 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.432 -12.491 -2.547 1.00 0.00 H new ATOM 305 N PHE A 23 5.095 -9.506 -1.980 1.00 0.00 N ATOM 306 CA PHE A 23 4.831 -8.220 -2.562 1.00 0.00 C ATOM 307 C PHE A 23 3.382 -8.219 -3.018 1.00 0.00 C ATOM 308 O PHE A 23 2.976 -9.063 -3.818 1.00 0.00 O ATOM 309 CB PHE A 23 5.784 -7.981 -3.747 1.00 0.00 C ATOM 310 CG PHE A 23 5.509 -6.729 -4.540 1.00 0.00 C ATOM 311 CD1 PHE A 23 5.813 -5.482 -4.025 1.00 0.00 C ATOM 312 CD2 PHE A 23 4.949 -6.807 -5.805 1.00 0.00 C ATOM 313 CE1 PHE A 23 5.563 -4.340 -4.757 1.00 0.00 C ATOM 314 CE2 PHE A 23 4.699 -5.669 -6.538 1.00 0.00 C ATOM 315 CZ PHE A 23 5.007 -4.433 -6.014 1.00 0.00 C ATOM 0 H PHE A 23 5.722 -10.090 -2.533 1.00 0.00 H new ATOM 0 HA PHE A 23 4.995 -7.418 -1.842 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.806 -7.938 -3.370 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.728 -8.838 -4.418 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.250 -5.402 -3.041 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.705 -7.773 -6.221 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.803 -3.371 -4.344 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.262 -5.745 -7.523 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.813 -3.539 -6.587 1.00 0.00 H new ATOM 325 N VAL A 24 2.608 -7.321 -2.487 1.00 0.00 N ATOM 326 CA VAL A 24 1.196 -7.268 -2.782 1.00 0.00 C ATOM 327 C VAL A 24 0.942 -6.383 -3.993 1.00 0.00 C ATOM 328 O VAL A 24 0.321 -6.821 -4.974 1.00 0.00 O ATOM 329 CB VAL A 24 0.373 -6.765 -1.554 1.00 0.00 C ATOM 330 CG1 VAL A 24 -1.115 -6.710 -1.865 1.00 0.00 C ATOM 331 CG2 VAL A 24 0.616 -7.655 -0.345 1.00 0.00 C ATOM 0 H VAL A 24 2.930 -6.603 -1.838 1.00 0.00 H new ATOM 0 HA VAL A 24 0.864 -8.281 -3.009 1.00 0.00 H new ATOM 0 HB VAL A 24 0.711 -5.754 -1.327 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.657 -6.356 -0.988 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.288 -6.029 -2.698 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.468 -7.706 -2.132 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.034 -7.288 0.500 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.313 -8.676 -0.578 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.675 -7.640 -0.089 1.00 0.00 H new ATOM 341 N CYS A 25 1.450 -5.163 -3.944 1.00 0.00 N ATOM 342 CA CYS A 25 1.252 -4.198 -5.016 1.00 0.00 C ATOM 343 C CYS A 25 2.098 -2.959 -4.778 1.00 0.00 C ATOM 344 O CYS A 25 2.634 -2.758 -3.690 1.00 0.00 O ATOM 345 CB CYS A 25 -0.229 -3.812 -5.122 1.00 0.00 C ATOM 346 SG CYS A 25 -1.021 -3.484 -3.519 1.00 0.00 S ATOM 0 H CYS A 25 2.008 -4.814 -3.165 1.00 0.00 H new ATOM 0 HA CYS A 25 1.562 -4.658 -5.954 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.319 -2.925 -5.749 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.768 -4.614 -5.625 1.00 0.00 H new ATOM 351 N GLU A 26 2.243 -2.171 -5.799 1.00 0.00 N ATOM 352 CA GLU A 26 2.999 -0.943 -5.763 1.00 0.00 C ATOM 353 C GLU A 26 2.081 0.202 -5.336 1.00 0.00 C ATOM 354 O GLU A 26 0.889 0.178 -5.653 1.00 0.00 O ATOM 355 CB GLU A 26 3.493 -0.684 -7.175 1.00 0.00 C ATOM 356 CG GLU A 26 4.572 0.355 -7.318 1.00 0.00 C ATOM 357 CD GLU A 26 4.775 0.733 -8.760 1.00 0.00 C ATOM 358 OE1 GLU A 26 4.804 -0.169 -9.637 1.00 0.00 O ATOM 359 OE2 GLU A 26 4.895 1.944 -9.055 1.00 0.00 O ATOM 0 H GLU A 26 1.829 -2.365 -6.711 1.00 0.00 H new ATOM 0 HA GLU A 26 3.830 -1.014 -5.061 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.864 -1.623 -7.586 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.643 -0.382 -7.786 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.306 1.241 -6.741 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.505 -0.027 -6.904 1.00 0.00 H new ATOM 366 N GLY A 27 2.630 1.180 -4.596 1.00 0.00 N ATOM 367 CA GLY A 27 1.876 2.370 -4.234 1.00 0.00 C ATOM 368 C GLY A 27 1.442 3.112 -5.481 1.00 0.00 C ATOM 369 O GLY A 27 2.270 3.710 -6.188 1.00 0.00 O ATOM 0 H GLY A 27 3.587 1.162 -4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.002 2.091 -3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.487 3.021 -3.609 1.00 0.00 H new ATOM 373 N GLU A 28 0.165 3.078 -5.750 1.00 0.00 N ATOM 374 CA GLU A 28 -0.377 3.578 -6.994 1.00 0.00 C ATOM 375 C GLU A 28 -1.010 4.948 -6.876 1.00 0.00 C ATOM 376 O GLU A 28 -1.871 5.305 -7.677 1.00 0.00 O ATOM 377 CB GLU A 28 -1.366 2.570 -7.557 1.00 0.00 C ATOM 378 CG GLU A 28 -0.756 1.651 -8.589 1.00 0.00 C ATOM 379 CD GLU A 28 -0.905 2.189 -9.986 1.00 0.00 C ATOM 380 OE1 GLU A 28 -0.596 3.382 -10.236 1.00 0.00 O ATOM 381 OE2 GLU A 28 -1.380 1.448 -10.860 1.00 0.00 O ATOM 0 H GLU A 28 -0.536 2.702 -5.112 1.00 0.00 H new ATOM 0 HA GLU A 28 0.461 3.703 -7.680 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.770 1.972 -6.740 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.204 3.104 -8.005 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.302 1.509 -8.367 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.229 0.671 -8.526 1.00 0.00 H new ATOM 388 N SER A 29 -0.613 5.700 -5.896 1.00 0.00 N ATOM 389 CA SER A 29 -1.104 7.025 -5.764 1.00 0.00 C ATOM 390 C SER A 29 -0.011 8.055 -5.983 1.00 0.00 C ATOM 391 O SER A 29 0.860 8.274 -5.111 1.00 0.00 O ATOM 392 CB SER A 29 -1.777 7.219 -4.425 1.00 0.00 C ATOM 393 OG SER A 29 -3.100 6.699 -4.439 1.00 0.00 O ATOM 0 H SER A 29 0.051 5.412 -5.177 1.00 0.00 H new ATOM 0 HA SER A 29 -1.850 7.177 -6.544 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.196 6.724 -3.647 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.802 8.280 -4.177 1.00 0.00 H new ATOM 0 HG SER A 29 -3.168 5.961 -3.798 1.00 0.00 H new ATOM 399 N ASP A 30 -0.037 8.640 -7.155 1.00 0.00 N ATOM 400 CA ASP A 30 0.826 9.752 -7.516 1.00 0.00 C ATOM 401 C ASP A 30 -0.084 10.939 -7.709 1.00 0.00 C ATOM 402 O ASP A 30 -1.167 10.781 -8.263 1.00 0.00 O ATOM 403 CB ASP A 30 1.606 9.469 -8.828 1.00 0.00 C ATOM 404 CG ASP A 30 2.342 10.702 -9.374 1.00 0.00 C ATOM 405 OD1 ASP A 30 1.732 11.521 -10.095 1.00 0.00 O ATOM 406 OD2 ASP A 30 3.539 10.885 -9.081 1.00 0.00 O ATOM 0 H ASP A 30 -0.669 8.356 -7.904 1.00 0.00 H new ATOM 0 HA ASP A 30 1.571 9.924 -6.739 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.328 8.673 -8.649 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.911 9.104 -9.584 1.00 0.00 H new ATOM 411 N PRO A 31 0.321 12.131 -7.229 1.00 0.00 N ATOM 412 CA PRO A 31 -0.488 13.368 -7.297 1.00 0.00 C ATOM 413 C PRO A 31 -1.064 13.711 -8.687 1.00 0.00 C ATOM 414 O PRO A 31 -2.013 14.496 -8.784 1.00 0.00 O ATOM 415 CB PRO A 31 0.499 14.445 -6.866 1.00 0.00 C ATOM 416 CG PRO A 31 1.426 13.745 -5.953 1.00 0.00 C ATOM 417 CD PRO A 31 1.601 12.376 -6.526 1.00 0.00 C ATOM 0 HA PRO A 31 -1.379 13.267 -6.677 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.026 14.867 -7.722 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -0.006 15.270 -6.364 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.381 14.267 -5.888 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.019 13.698 -4.943 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.449 12.332 -7.209 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.780 11.635 -5.747 1.00 0.00 H new ATOM 425 N ARG A 32 -0.501 13.157 -9.752 1.00 0.00 N ATOM 426 CA ARG A 32 -1.000 13.440 -11.078 1.00 0.00 C ATOM 427 C ARG A 32 -2.132 12.500 -11.455 1.00 0.00 C ATOM 428 O ARG A 32 -3.099 12.916 -12.095 1.00 0.00 O ATOM 429 CB ARG A 32 0.115 13.393 -12.132 1.00 0.00 C ATOM 430 CG ARG A 32 -0.355 13.757 -13.530 1.00 0.00 C ATOM 431 CD ARG A 32 0.767 13.698 -14.541 1.00 0.00 C ATOM 432 NE ARG A 32 0.250 13.843 -15.907 1.00 0.00 N ATOM 433 CZ ARG A 32 0.894 14.409 -16.930 1.00 0.00 C ATOM 434 NH1 ARG A 32 2.114 14.897 -16.784 1.00 0.00 N ATOM 435 NH2 ARG A 32 0.291 14.484 -18.101 1.00 0.00 N ATOM 0 H ARG A 32 0.292 12.517 -9.719 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.393 14.457 -11.058 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.912 14.075 -11.836 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.544 12.391 -12.151 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.151 13.077 -13.833 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.780 14.761 -13.519 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.489 14.488 -14.335 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.297 12.750 -14.447 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.685 13.479 -16.091 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.579 14.845 -15.878 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.590 15.326 -17.578 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.652 14.113 -18.214 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.768 14.913 -18.894 1.00 0.00 H new ATOM 449 N ASN A 33 -2.029 11.249 -11.057 1.00 0.00 N ATOM 450 CA ASN A 33 -3.041 10.277 -11.431 1.00 0.00 C ATOM 451 C ASN A 33 -4.164 10.197 -10.407 1.00 0.00 C ATOM 452 O ASN A 33 -3.941 9.880 -9.245 1.00 0.00 O ATOM 453 CB ASN A 33 -2.471 8.863 -11.799 1.00 0.00 C ATOM 454 CG ASN A 33 -1.765 8.085 -10.678 1.00 0.00 C ATOM 455 OD1 ASN A 33 -2.397 7.519 -9.793 1.00 0.00 O ATOM 456 ND2 ASN A 33 -0.471 7.958 -10.773 1.00 0.00 N ATOM 0 H ASN A 33 -1.269 10.883 -10.484 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.471 10.657 -12.358 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.294 8.252 -12.170 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.767 8.985 -12.623 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.035 7.379 -10.103 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.035 8.438 -11.517 1.00 0.00 H new ATOM 463 N PRO A 34 -5.390 10.543 -10.819 1.00 0.00 N ATOM 464 CA PRO A 34 -6.550 10.438 -9.962 1.00 0.00 C ATOM 465 C PRO A 34 -7.041 8.992 -9.956 1.00 0.00 C ATOM 466 O PRO A 34 -7.433 8.448 -11.001 1.00 0.00 O ATOM 467 CB PRO A 34 -7.570 11.378 -10.615 1.00 0.00 C ATOM 468 CG PRO A 34 -7.173 11.473 -12.056 1.00 0.00 C ATOM 469 CD PRO A 34 -5.729 11.051 -12.160 1.00 0.00 C ATOM 0 HA PRO A 34 -6.361 10.706 -8.922 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.583 10.988 -10.513 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -7.557 12.359 -10.140 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.805 10.831 -12.670 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.302 12.492 -12.422 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.595 10.282 -12.920 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.091 11.889 -12.439 1.00 0.00 H new ATOM 477 N LYS A 35 -7.019 8.378 -8.816 1.00 0.00 N ATOM 478 CA LYS A 35 -7.292 6.965 -8.715 1.00 0.00 C ATOM 479 C LYS A 35 -8.611 6.651 -8.057 1.00 0.00 C ATOM 480 O LYS A 35 -9.028 7.321 -7.092 1.00 0.00 O ATOM 481 CB LYS A 35 -6.191 6.280 -7.914 1.00 0.00 C ATOM 482 CG LYS A 35 -4.951 5.937 -8.695 1.00 0.00 C ATOM 483 CD LYS A 35 -5.221 4.844 -9.716 1.00 0.00 C ATOM 484 CE LYS A 35 -3.968 4.037 -9.998 1.00 0.00 C ATOM 485 NZ LYS A 35 -2.854 4.877 -10.489 1.00 0.00 N ATOM 0 H LYS A 35 -6.813 8.833 -7.927 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.334 6.596 -9.740 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.911 6.928 -7.084 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.594 5.364 -7.482 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.582 6.828 -9.203 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.167 5.612 -8.011 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.007 4.184 -9.348 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.586 5.289 -10.641 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.658 3.523 -9.088 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.193 3.268 -10.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.948 4.457 -10.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.892 4.932 -11.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.938 5.833 -10.089 1.00 0.00 H new ATOM 499 N ALA A 36 -9.277 5.665 -8.605 1.00 0.00 N ATOM 500 CA ALA A 36 -10.405 5.047 -7.963 1.00 0.00 C ATOM 501 C ALA A 36 -9.810 4.052 -6.975 1.00 0.00 C ATOM 502 O ALA A 36 -8.989 3.203 -7.361 1.00 0.00 O ATOM 503 CB ALA A 36 -11.282 4.338 -8.988 1.00 0.00 C ATOM 0 H ALA A 36 -9.048 5.267 -9.516 1.00 0.00 H new ATOM 0 HA ALA A 36 -11.041 5.778 -7.464 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -12.131 3.876 -8.483 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.644 5.061 -9.719 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.699 3.569 -9.496 1.00 0.00 H new ATOM 509 N CYS A 37 -10.173 4.155 -5.739 1.00 0.00 N ATOM 510 CA CYS A 37 -9.512 3.382 -4.712 1.00 0.00 C ATOM 511 C CYS A 37 -10.496 2.639 -3.853 1.00 0.00 C ATOM 512 O CYS A 37 -11.642 3.075 -3.697 1.00 0.00 O ATOM 513 CB CYS A 37 -8.703 4.329 -3.812 1.00 0.00 C ATOM 514 SG CYS A 37 -7.372 5.250 -4.658 1.00 0.00 S ATOM 0 H CYS A 37 -10.921 4.763 -5.405 1.00 0.00 H new ATOM 0 HA CYS A 37 -8.865 2.657 -5.206 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.387 5.045 -3.356 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.263 3.748 -3.001 1.00 0.00 H new ATOM 519 N THR A 38 -10.071 1.497 -3.325 1.00 0.00 N ATOM 520 CA THR A 38 -10.836 0.823 -2.311 1.00 0.00 C ATOM 521 C THR A 38 -10.768 1.722 -1.075 1.00 0.00 C ATOM 522 O THR A 38 -9.731 2.364 -0.818 1.00 0.00 O ATOM 523 CB THR A 38 -10.301 -0.633 -2.014 1.00 0.00 C ATOM 524 OG1 THR A 38 -11.109 -1.298 -1.020 1.00 0.00 O ATOM 525 CG2 THR A 38 -8.854 -0.630 -1.557 1.00 0.00 C ATOM 0 H THR A 38 -9.204 1.029 -3.588 1.00 0.00 H new ATOM 0 HA THR A 38 -11.865 0.672 -2.638 1.00 0.00 H new ATOM 0 HB THR A 38 -10.366 -1.177 -2.956 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.755 -2.197 -0.859 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.531 -1.653 -1.365 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.228 -0.192 -2.334 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.762 -0.043 -0.643 1.00 0.00 H new ATOM 533 N LEU A 39 -11.840 1.836 -0.367 1.00 0.00 N ATOM 534 CA LEU A 39 -11.906 2.777 0.713 1.00 0.00 C ATOM 535 C LEU A 39 -11.854 2.074 2.037 1.00 0.00 C ATOM 536 O LEU A 39 -11.669 2.700 3.083 1.00 0.00 O ATOM 537 CB LEU A 39 -13.178 3.610 0.579 1.00 0.00 C ATOM 538 CG LEU A 39 -13.363 4.306 -0.776 1.00 0.00 C ATOM 539 CD1 LEU A 39 -14.769 4.836 -0.920 1.00 0.00 C ATOM 540 CD2 LEU A 39 -12.352 5.429 -0.950 1.00 0.00 C ATOM 0 H LEU A 39 -12.689 1.290 -0.513 1.00 0.00 H new ATOM 0 HA LEU A 39 -11.043 3.441 0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -14.037 2.963 0.758 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -13.181 4.368 1.362 1.00 0.00 H new ATOM 0 HG LEU A 39 -13.193 3.567 -1.559 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -14.876 5.325 -1.888 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -15.478 4.011 -0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -14.970 5.555 -0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -12.503 5.907 -1.918 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.485 6.165 -0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -11.343 5.021 -0.900 1.00 0.00 H new ATOM 552 N ASN A 40 -11.974 0.781 2.000 1.00 0.00 N ATOM 553 CA ASN A 40 -11.982 0.003 3.206 1.00 0.00 C ATOM 554 C ASN A 40 -10.736 -0.846 3.352 1.00 0.00 C ATOM 555 O ASN A 40 -9.988 -1.046 2.386 1.00 0.00 O ATOM 556 CB ASN A 40 -13.262 -0.831 3.326 1.00 0.00 C ATOM 557 CG ASN A 40 -14.369 -0.086 4.063 1.00 0.00 C ATOM 558 OD1 ASN A 40 -14.409 1.154 4.092 1.00 0.00 O ATOM 559 ND2 ASN A 40 -15.266 -0.814 4.661 1.00 0.00 N ATOM 0 H ASN A 40 -12.068 0.238 1.142 1.00 0.00 H new ATOM 0 HA ASN A 40 -11.973 0.707 4.038 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -13.611 -1.103 2.330 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -13.040 -1.760 3.851 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -16.028 -0.367 5.171 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -15.207 -1.831 4.620 1.00 0.00 H new ATOM 566 N CYS A 41 -10.532 -1.316 4.571 1.00 0.00 N ATOM 567 CA CYS A 41 -9.385 -2.122 5.006 1.00 0.00 C ATOM 568 C CYS A 41 -9.046 -3.247 4.018 1.00 0.00 C ATOM 569 O CYS A 41 -9.944 -3.936 3.518 1.00 0.00 O ATOM 570 CB CYS A 41 -9.739 -2.703 6.378 1.00 0.00 C ATOM 571 SG CYS A 41 -10.760 -1.550 7.397 1.00 0.00 S ATOM 0 H CYS A 41 -11.191 -1.141 5.329 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.498 -1.491 5.055 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -10.281 -3.639 6.243 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.821 -2.941 6.915 1.00 0.00 H new ATOM 576 N ASP A 42 -7.765 -3.418 3.721 1.00 0.00 N ATOM 577 CA ASP A 42 -7.349 -4.455 2.790 1.00 0.00 C ATOM 578 C ASP A 42 -6.407 -5.411 3.532 1.00 0.00 C ATOM 579 O ASP A 42 -5.186 -5.230 3.527 1.00 0.00 O ATOM 580 CB ASP A 42 -6.648 -3.822 1.573 1.00 0.00 C ATOM 581 CG ASP A 42 -6.852 -4.602 0.288 1.00 0.00 C ATOM 582 OD1 ASP A 42 -7.955 -5.173 0.102 1.00 0.00 O ATOM 583 OD2 ASP A 42 -5.969 -4.577 -0.595 1.00 0.00 O ATOM 0 H ASP A 42 -7.004 -2.859 4.107 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.213 -5.007 2.421 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -7.020 -2.807 1.436 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.580 -3.745 1.777 1.00 0.00 H new ATOM 588 N PRO A 43 -6.974 -6.463 4.181 1.00 0.00 N ATOM 589 CA PRO A 43 -6.226 -7.385 5.079 1.00 0.00 C ATOM 590 C PRO A 43 -5.181 -8.277 4.381 1.00 0.00 C ATOM 591 O PRO A 43 -4.537 -9.116 5.022 1.00 0.00 O ATOM 592 CB PRO A 43 -7.328 -8.239 5.713 1.00 0.00 C ATOM 593 CG PRO A 43 -8.450 -8.196 4.740 1.00 0.00 C ATOM 594 CD PRO A 43 -8.400 -6.845 4.088 1.00 0.00 C ATOM 0 HA PRO A 43 -5.626 -6.814 5.788 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.989 -9.261 5.881 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.629 -7.840 6.682 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.350 -8.988 3.998 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.405 -8.349 5.243 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -8.736 -6.888 3.052 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -9.041 -6.128 4.602 1.00 0.00 H new ATOM 602 N ARG A 44 -5.024 -8.090 3.094 1.00 0.00 N ATOM 603 CA ARG A 44 -4.030 -8.800 2.304 1.00 0.00 C ATOM 604 C ARG A 44 -2.657 -8.198 2.583 1.00 0.00 C ATOM 605 O ARG A 44 -1.624 -8.847 2.443 1.00 0.00 O ATOM 606 CB ARG A 44 -4.360 -8.621 0.821 1.00 0.00 C ATOM 607 CG ARG A 44 -3.599 -9.531 -0.139 1.00 0.00 C ATOM 608 CD ARG A 44 -3.924 -9.180 -1.591 1.00 0.00 C ATOM 609 NE ARG A 44 -5.362 -8.921 -1.770 1.00 0.00 N ATOM 610 CZ ARG A 44 -5.888 -7.809 -2.299 1.00 0.00 C ATOM 611 NH1 ARG A 44 -5.139 -6.990 -3.031 1.00 0.00 N ATOM 612 NH2 ARG A 44 -7.188 -7.567 -2.159 1.00 0.00 N ATOM 0 H ARG A 44 -5.586 -7.434 2.552 1.00 0.00 H new ATOM 0 HA ARG A 44 -4.031 -9.859 2.562 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.428 -8.789 0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.161 -7.585 0.546 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.527 -9.433 0.032 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -3.859 -10.571 0.056 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.354 -8.301 -1.891 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.616 -9.998 -2.243 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.010 -9.648 -1.466 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.156 -7.207 -3.193 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.548 -6.145 -3.430 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.778 -8.226 -1.651 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.595 -6.722 -2.559 1.00 0.00 H new ATOM 626 N ILE A 45 -2.684 -6.967 2.998 1.00 0.00 N ATOM 627 CA ILE A 45 -1.516 -6.176 3.224 1.00 0.00 C ATOM 628 C ILE A 45 -1.106 -6.212 4.695 1.00 0.00 C ATOM 629 O ILE A 45 -1.930 -6.420 5.581 1.00 0.00 O ATOM 630 CB ILE A 45 -1.831 -4.719 2.771 1.00 0.00 C ATOM 631 CG1 ILE A 45 -1.920 -4.673 1.252 1.00 0.00 C ATOM 632 CG2 ILE A 45 -0.821 -3.706 3.288 1.00 0.00 C ATOM 633 CD1 ILE A 45 -2.574 -3.427 0.708 1.00 0.00 C ATOM 0 H ILE A 45 -3.553 -6.470 3.195 1.00 0.00 H new ATOM 0 HA ILE A 45 -0.679 -6.575 2.651 1.00 0.00 H new ATOM 0 HB ILE A 45 -2.789 -4.436 3.207 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.915 -4.753 0.838 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -2.477 -5.543 0.905 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -1.094 -2.710 2.939 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.816 -3.720 4.378 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.172 -3.961 2.918 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -2.597 -3.474 -0.381 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -3.592 -3.354 1.090 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -2.006 -2.551 1.021 1.00 0.00 H new ATOM 645 N ALA A 46 0.183 -6.091 4.932 1.00 0.00 N ATOM 646 CA ALA A 46 0.701 -5.948 6.271 1.00 0.00 C ATOM 647 C ALA A 46 1.079 -4.496 6.473 1.00 0.00 C ATOM 648 O ALA A 46 0.640 -3.844 7.418 1.00 0.00 O ATOM 649 CB ALA A 46 1.911 -6.846 6.487 1.00 0.00 C ATOM 0 H ALA A 46 0.897 -6.089 4.203 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.058 -6.247 6.994 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.282 -6.719 7.504 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.624 -7.886 6.333 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.695 -6.577 5.779 1.00 0.00 H new ATOM 655 N TYR A 47 1.889 -3.990 5.554 1.00 0.00 N ATOM 656 CA TYR A 47 2.338 -2.611 5.566 1.00 0.00 C ATOM 657 C TYR A 47 2.875 -2.231 4.198 1.00 0.00 C ATOM 658 O TYR A 47 3.015 -3.090 3.312 1.00 0.00 O ATOM 659 CB TYR A 47 3.409 -2.344 6.658 1.00 0.00 C ATOM 660 CG TYR A 47 4.233 -3.544 7.106 1.00 0.00 C ATOM 661 CD1 TYR A 47 5.037 -4.246 6.222 1.00 0.00 C ATOM 662 CD2 TYR A 47 4.200 -3.961 8.431 1.00 0.00 C ATOM 663 CE1 TYR A 47 5.779 -5.328 6.644 1.00 0.00 C ATOM 664 CE2 TYR A 47 4.941 -5.039 8.859 1.00 0.00 C ATOM 665 CZ TYR A 47 5.728 -5.719 7.963 1.00 0.00 C ATOM 666 OH TYR A 47 6.470 -6.795 8.386 1.00 0.00 O ATOM 0 H TYR A 47 2.255 -4.534 4.772 1.00 0.00 H new ATOM 0 HA TYR A 47 1.476 -1.990 5.808 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.092 -1.580 6.287 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.909 -1.927 7.532 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.083 -3.941 5.187 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.581 -3.429 9.138 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.398 -5.867 5.942 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.904 -5.348 9.893 1.00 0.00 H new ATOM 0 HH TYR A 47 6.322 -6.938 9.344 1.00 0.00 H new ATOM 676 N GLY A 48 3.138 -0.968 4.014 1.00 0.00 N ATOM 677 CA GLY A 48 3.701 -0.494 2.789 1.00 0.00 C ATOM 678 C GLY A 48 5.159 -0.235 2.979 1.00 0.00 C ATOM 679 O GLY A 48 5.541 0.813 3.486 1.00 0.00 O ATOM 0 H GLY A 48 2.967 -0.242 4.710 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.551 -1.230 1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.196 0.419 2.474 1.00 0.00 H new ATOM 683 N VAL A 49 5.967 -1.174 2.581 1.00 0.00 N ATOM 684 CA VAL A 49 7.386 -1.105 2.783 1.00 0.00 C ATOM 685 C VAL A 49 8.013 -0.206 1.735 1.00 0.00 C ATOM 686 O VAL A 49 8.010 -0.517 0.534 1.00 0.00 O ATOM 687 CB VAL A 49 8.063 -2.528 2.771 1.00 0.00 C ATOM 688 CG1 VAL A 49 9.589 -2.424 2.768 1.00 0.00 C ATOM 689 CG2 VAL A 49 7.619 -3.341 3.978 1.00 0.00 C ATOM 0 H VAL A 49 5.656 -2.019 2.102 1.00 0.00 H new ATOM 0 HA VAL A 49 7.558 -0.683 3.773 1.00 0.00 H new ATOM 0 HB VAL A 49 7.747 -3.028 1.856 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.022 -3.424 2.760 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.915 -1.880 1.881 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.919 -1.893 3.661 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.097 -4.320 3.953 1.00 0.00 H new ATOM 0 HG22 VAL A 49 7.905 -2.821 4.892 1.00 0.00 H new ATOM 0 HG23 VAL A 49 6.536 -3.465 3.955 1.00 0.00 H new ATOM 699 N CYS A 50 8.454 0.935 2.171 1.00 0.00 N ATOM 700 CA CYS A 50 9.196 1.828 1.326 1.00 0.00 C ATOM 701 C CYS A 50 10.632 1.302 1.309 1.00 0.00 C ATOM 702 O CYS A 50 11.276 1.250 2.355 1.00 0.00 O ATOM 703 CB CYS A 50 9.117 3.255 1.889 1.00 0.00 C ATOM 704 SG CYS A 50 7.474 3.676 2.603 1.00 0.00 S ATOM 0 H CYS A 50 8.311 1.275 3.122 1.00 0.00 H new ATOM 0 HA CYS A 50 8.798 1.868 0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 50 9.880 3.376 2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 50 9.351 3.964 1.094 1.00 0.00 H new ATOM 709 N PRO A 51 11.123 0.849 0.142 1.00 0.00 N ATOM 710 CA PRO A 51 12.416 0.159 0.022 1.00 0.00 C ATOM 711 C PRO A 51 13.615 1.011 0.410 1.00 0.00 C ATOM 712 O PRO A 51 13.847 2.091 -0.154 1.00 0.00 O ATOM 713 CB PRO A 51 12.499 -0.209 -1.465 1.00 0.00 C ATOM 714 CG PRO A 51 11.107 -0.094 -1.967 1.00 0.00 C ATOM 715 CD PRO A 51 10.472 0.989 -1.163 1.00 0.00 C ATOM 0 HA PRO A 51 12.456 -0.691 0.703 1.00 0.00 H new ATOM 0 HB2 PRO A 51 13.169 0.463 -2.001 1.00 0.00 H new ATOM 0 HB3 PRO A 51 12.885 -1.219 -1.601 1.00 0.00 H new ATOM 0 HG2 PRO A 51 11.094 0.149 -3.029 1.00 0.00 H new ATOM 0 HG3 PRO A 51 10.570 -1.035 -1.848 1.00 0.00 H new ATOM 0 HD2 PRO A 51 10.648 1.972 -1.599 1.00 0.00 H new ATOM 0 HD3 PRO A 51 9.392 0.860 -1.092 1.00 0.00 H new ATOM 723 N ARG A 52 14.354 0.544 1.381 1.00 0.00 N ATOM 724 CA ARG A 52 15.582 1.183 1.781 1.00 0.00 C ATOM 725 C ARG A 52 16.727 0.545 1.017 1.00 0.00 C ATOM 726 O ARG A 52 17.408 -0.354 1.520 1.00 0.00 O ATOM 727 CB ARG A 52 15.831 1.061 3.300 1.00 0.00 C ATOM 728 CG ARG A 52 15.057 2.048 4.161 1.00 0.00 C ATOM 729 CD ARG A 52 13.620 1.617 4.373 1.00 0.00 C ATOM 730 NE ARG A 52 13.495 0.509 5.332 1.00 0.00 N ATOM 731 CZ ARG A 52 12.349 -0.116 5.632 1.00 0.00 C ATOM 732 NH1 ARG A 52 11.260 0.096 4.893 1.00 0.00 N ATOM 733 NH2 ARG A 52 12.318 -0.982 6.634 1.00 0.00 N ATOM 0 H ARG A 52 14.122 -0.291 1.918 1.00 0.00 H new ATOM 0 HA ARG A 52 15.510 2.246 1.553 1.00 0.00 H new ATOM 0 HB2 ARG A 52 15.575 0.049 3.615 1.00 0.00 H new ATOM 0 HB3 ARG A 52 16.896 1.194 3.490 1.00 0.00 H new ATOM 0 HG2 ARG A 52 15.551 2.150 5.128 1.00 0.00 H new ATOM 0 HG3 ARG A 52 15.074 3.031 3.689 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.039 2.468 4.729 1.00 0.00 H new ATOM 0 HD3 ARG A 52 13.191 1.315 3.418 1.00 0.00 H new ATOM 0 HE ARG A 52 14.343 0.193 5.803 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.299 0.734 4.099 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.388 -0.380 5.122 1.00 0.00 H new ATOM 0 HH21 ARG A 52 13.164 -1.170 7.172 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.448 -1.461 6.867 1.00 0.00 H new ATOM 747 N SER A 53 16.907 0.963 -0.199 1.00 0.00 N ATOM 748 CA SER A 53 17.955 0.441 -1.023 1.00 0.00 C ATOM 749 C SER A 53 18.974 1.545 -1.317 1.00 0.00 C ATOM 750 O SER A 53 18.827 2.266 -2.317 1.00 0.00 O ATOM 751 CB SER A 53 17.348 -0.133 -2.302 1.00 0.00 C ATOM 752 OG SER A 53 16.208 -0.935 -1.979 1.00 0.00 O ATOM 753 OXT SER A 53 19.903 1.729 -0.509 1.00 0.00 O ATOM 0 H SER A 53 16.332 1.675 -0.648 1.00 0.00 H new ATOM 0 HA SER A 53 18.481 -0.364 -0.509 1.00 0.00 H new ATOM 0 HB2 SER A 53 17.057 0.676 -2.972 1.00 0.00 H new ATOM 0 HB3 SER A 53 18.089 -0.733 -2.830 1.00 0.00 H new ATOM 0 HG SER A 53 15.821 -1.300 -2.802 1.00 0.00 H new TER 759 SER A 53