USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=10 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 38 THR OG1 : rot 136:sc= 1.15 USER MOD Set 1.2: A 40 ASN : amide:sc= 0.0732 K(o=1.2,f=-0.54) USER MOD Set 2.1: A 33 ASN : amide:sc= -0.0271 K(o=0.21,f=-1.2) USER MOD Set 2.2: A 35 LYS NZ :NH3+ -158:sc= 0.241 (180deg=0.0318) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 165:sc= 1.34 USER MOD Single : A 6 ASN : amide:sc= 2.53 K(o=2.5,f=-4.6!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0792 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot -106:sc= 0.6 USER MOD Single : A 18 SER OG : rot -85:sc= 1.32 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0856 USER MOD Single : A 29 SER OG : rot 145:sc= 1.27 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= -0.0881 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.231 -1.530 13.132 1.00 0.00 N ATOM 2 CA ASP A 1 -4.949 -0.261 13.262 1.00 0.00 C ATOM 3 C ASP A 1 -5.837 -0.065 12.060 1.00 0.00 C ATOM 4 O ASP A 1 -5.692 0.924 11.321 1.00 0.00 O ATOM 5 CB ASP A 1 -3.975 0.921 13.386 1.00 0.00 C ATOM 6 CG ASP A 1 -3.493 1.142 14.788 1.00 0.00 C ATOM 7 OD1 ASP A 1 -4.281 1.629 15.628 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.315 0.840 15.084 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.617 -1.668 13.960 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.915 -2.311 13.074 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.650 -1.513 12.270 1.00 0.00 H new ATOM 0 HA ASP A 1 -5.552 -0.297 14.169 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.117 0.747 12.737 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.465 1.827 13.030 1.00 0.00 H new ATOM 15 N ARG A 2 -6.749 -1.015 11.855 1.00 0.00 N ATOM 16 CA ARG A 2 -7.665 -1.032 10.725 1.00 0.00 C ATOM 17 C ARG A 2 -6.919 -1.269 9.431 1.00 0.00 C ATOM 18 O ARG A 2 -6.757 -0.356 8.616 1.00 0.00 O ATOM 19 CB ARG A 2 -8.517 0.251 10.636 1.00 0.00 C ATOM 20 CG ARG A 2 -9.999 0.024 10.824 1.00 0.00 C ATOM 21 CD ARG A 2 -10.557 -0.890 9.760 1.00 0.00 C ATOM 22 NE ARG A 2 -11.991 -1.081 9.916 1.00 0.00 N ATOM 23 CZ ARG A 2 -12.620 -2.258 9.842 1.00 0.00 C ATOM 24 NH1 ARG A 2 -11.951 -3.370 9.537 1.00 0.00 N ATOM 25 NH2 ARG A 2 -13.923 -2.317 10.066 1.00 0.00 N ATOM 0 H ARG A 2 -6.871 -1.808 12.485 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.354 -1.861 10.890 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.170 0.957 11.391 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.352 0.716 9.664 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.180 -0.408 11.808 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.521 0.980 10.795 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.350 -0.471 8.775 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.053 -1.855 9.808 1.00 0.00 H new ATOM 0 HE ARG A 2 -12.560 -0.253 10.096 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.948 -3.329 9.357 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.442 -4.262 9.484 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -14.440 -1.468 10.293 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -14.410 -3.212 10.011 1.00 0.00 H new ATOM 39 N ILE A 3 -6.440 -2.482 9.253 1.00 0.00 N ATOM 40 CA ILE A 3 -5.761 -2.855 8.032 1.00 0.00 C ATOM 41 C ILE A 3 -6.767 -2.898 6.875 1.00 0.00 C ATOM 42 O ILE A 3 -7.494 -3.874 6.679 1.00 0.00 O ATOM 43 CB ILE A 3 -4.953 -4.209 8.182 1.00 0.00 C ATOM 44 CG1 ILE A 3 -4.237 -4.628 6.852 1.00 0.00 C ATOM 45 CG2 ILE A 3 -5.805 -5.341 8.774 1.00 0.00 C ATOM 46 CD1 ILE A 3 -4.946 -5.691 6.017 1.00 0.00 C ATOM 0 H ILE A 3 -6.509 -3.230 9.943 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.013 -2.095 7.807 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.162 -4.014 8.907 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.107 -3.738 6.237 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.240 -4.993 7.099 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.202 -6.246 8.855 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.159 -5.051 9.763 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.659 -5.531 8.124 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.360 -5.901 5.122 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.052 -6.603 6.604 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.933 -5.329 5.728 1.00 0.00 H new ATOM 58 N CYS A 4 -6.874 -1.799 6.192 1.00 0.00 N ATOM 59 CA CYS A 4 -7.723 -1.692 5.070 1.00 0.00 C ATOM 60 C CYS A 4 -6.954 -1.142 3.905 1.00 0.00 C ATOM 61 O CYS A 4 -7.448 -0.348 3.107 1.00 0.00 O ATOM 62 CB CYS A 4 -8.944 -0.869 5.405 1.00 0.00 C ATOM 63 SG CYS A 4 -10.163 -1.747 6.461 1.00 0.00 S ATOM 0 H CYS A 4 -6.361 -0.945 6.411 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.084 -2.680 4.786 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.628 0.043 5.912 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.432 -0.566 4.479 1.00 0.00 H new ATOM 68 N THR A 5 -5.730 -1.566 3.839 1.00 0.00 N ATOM 69 CA THR A 5 -4.850 -1.223 2.783 1.00 0.00 C ATOM 70 C THR A 5 -5.129 -2.137 1.599 1.00 0.00 C ATOM 71 O THR A 5 -5.603 -3.262 1.779 1.00 0.00 O ATOM 72 CB THR A 5 -3.404 -1.436 3.254 1.00 0.00 C ATOM 73 OG1 THR A 5 -3.409 -1.722 4.679 1.00 0.00 O ATOM 74 CG2 THR A 5 -2.562 -0.195 2.986 1.00 0.00 C ATOM 0 H THR A 5 -5.311 -2.176 4.541 1.00 0.00 H new ATOM 0 HA THR A 5 -4.995 -0.182 2.493 1.00 0.00 H new ATOM 0 HB THR A 5 -2.971 -2.272 2.704 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.541 -2.094 4.941 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.541 -0.367 3.327 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.556 0.017 1.917 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.985 0.655 3.522 1.00 0.00 H new ATOM 82 N ASN A 6 -4.870 -1.653 0.421 1.00 0.00 N ATOM 83 CA ASN A 6 -5.017 -2.423 -0.791 1.00 0.00 C ATOM 84 C ASN A 6 -4.018 -1.906 -1.788 1.00 0.00 C ATOM 85 O ASN A 6 -3.334 -0.921 -1.492 1.00 0.00 O ATOM 86 CB ASN A 6 -6.464 -2.407 -1.359 1.00 0.00 C ATOM 87 CG ASN A 6 -7.044 -1.023 -1.581 1.00 0.00 C ATOM 88 OD1 ASN A 6 -6.843 -0.400 -2.622 1.00 0.00 O ATOM 89 ND2 ASN A 6 -7.789 -0.543 -0.621 1.00 0.00 N ATOM 0 H ASN A 6 -4.545 -0.698 0.266 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.823 -3.472 -0.568 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.474 -2.946 -2.306 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.114 -2.953 -0.675 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.224 0.374 -0.723 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.936 -1.085 0.230 1.00 0.00 H new ATOM 96 N CYS A 7 -3.918 -2.520 -2.933 1.00 0.00 N ATOM 97 CA CYS A 7 -2.900 -2.144 -3.897 1.00 0.00 C ATOM 98 C CYS A 7 -3.192 -0.761 -4.533 1.00 0.00 C ATOM 99 O CYS A 7 -2.273 -0.012 -4.872 1.00 0.00 O ATOM 100 CB CYS A 7 -2.725 -3.250 -4.953 1.00 0.00 C ATOM 101 SG CYS A 7 -1.062 -3.338 -5.724 1.00 0.00 S ATOM 0 H CYS A 7 -4.525 -3.284 -3.230 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.952 -2.040 -3.369 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.944 -4.212 -4.489 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.465 -3.100 -5.739 1.00 0.00 H new ATOM 106 N CYS A 8 -4.450 -0.398 -4.652 1.00 0.00 N ATOM 107 CA CYS A 8 -4.789 0.907 -5.192 1.00 0.00 C ATOM 108 C CYS A 8 -4.540 1.984 -4.139 1.00 0.00 C ATOM 109 O CYS A 8 -3.988 3.041 -4.433 1.00 0.00 O ATOM 110 CB CYS A 8 -6.250 0.938 -5.618 1.00 0.00 C ATOM 111 SG CYS A 8 -6.674 2.193 -6.901 1.00 0.00 S ATOM 0 H CYS A 8 -5.248 -0.976 -4.387 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.162 1.099 -6.062 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.522 -0.048 -5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.864 1.123 -4.737 1.00 0.00 H new ATOM 116 N ALA A 9 -4.906 1.686 -2.907 1.00 0.00 N ATOM 117 CA ALA A 9 -4.812 2.628 -1.776 1.00 0.00 C ATOM 118 C ALA A 9 -3.357 2.842 -1.270 1.00 0.00 C ATOM 119 O ALA A 9 -3.108 2.816 -0.059 1.00 0.00 O ATOM 120 CB ALA A 9 -5.672 2.118 -0.626 1.00 0.00 C ATOM 0 H ALA A 9 -5.283 0.775 -2.646 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.167 3.593 -2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.606 2.811 0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.709 2.042 -0.953 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.317 1.136 -0.314 1.00 0.00 H new ATOM 126 N GLY A 10 -2.414 3.053 -2.168 1.00 0.00 N ATOM 127 CA GLY A 10 -1.065 3.294 -1.757 1.00 0.00 C ATOM 128 C GLY A 10 -0.406 4.356 -2.594 1.00 0.00 C ATOM 129 O GLY A 10 -1.040 5.342 -2.977 1.00 0.00 O ATOM 0 H GLY A 10 -2.566 3.060 -3.177 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.053 3.597 -0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.493 2.369 -1.828 1.00 0.00 H new ATOM 133 N THR A 11 0.849 4.166 -2.902 1.00 0.00 N ATOM 134 CA THR A 11 1.608 5.131 -3.649 1.00 0.00 C ATOM 135 C THR A 11 2.720 4.438 -4.442 1.00 0.00 C ATOM 136 O THR A 11 3.398 3.545 -3.918 1.00 0.00 O ATOM 137 CB THR A 11 2.213 6.199 -2.688 1.00 0.00 C ATOM 138 OG1 THR A 11 1.147 6.859 -1.965 1.00 0.00 O ATOM 139 CG2 THR A 11 3.016 7.244 -3.450 1.00 0.00 C ATOM 0 H THR A 11 1.376 3.333 -2.640 1.00 0.00 H new ATOM 0 HA THR A 11 0.942 5.630 -4.352 1.00 0.00 H new ATOM 0 HB THR A 11 2.882 5.687 -1.996 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.528 7.529 -1.360 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.423 7.973 -2.749 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.833 6.758 -3.983 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.368 7.751 -4.165 1.00 0.00 H new ATOM 147 N LYS A 12 2.832 4.815 -5.718 1.00 0.00 N ATOM 148 CA LYS A 12 3.885 4.354 -6.627 1.00 0.00 C ATOM 149 C LYS A 12 5.256 4.529 -5.983 1.00 0.00 C ATOM 150 O LYS A 12 5.632 5.650 -5.603 1.00 0.00 O ATOM 151 CB LYS A 12 3.833 5.181 -7.919 1.00 0.00 C ATOM 152 CG LYS A 12 3.027 4.565 -9.046 1.00 0.00 C ATOM 153 CD LYS A 12 3.793 3.439 -9.699 1.00 0.00 C ATOM 154 CE LYS A 12 3.139 2.979 -10.990 1.00 0.00 C ATOM 155 NZ LYS A 12 3.922 1.906 -11.638 1.00 0.00 N ATOM 0 H LYS A 12 2.179 5.463 -6.158 1.00 0.00 H new ATOM 0 HA LYS A 12 3.725 3.298 -6.846 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.415 6.161 -7.688 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.852 5.344 -8.269 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.080 4.190 -8.659 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.789 5.327 -9.788 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.812 3.766 -9.905 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.862 2.599 -9.008 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.131 2.621 -10.782 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.042 3.824 -11.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.449 1.614 -12.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.876 2.257 -11.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.993 1.091 -10.995 1.00 0.00 H new ATOM 169 N GLY A 13 5.990 3.455 -5.851 1.00 0.00 N ATOM 170 CA GLY A 13 7.276 3.534 -5.234 1.00 0.00 C ATOM 171 C GLY A 13 7.350 2.677 -4.011 1.00 0.00 C ATOM 172 O GLY A 13 8.402 2.105 -3.703 1.00 0.00 O ATOM 0 H GLY A 13 5.716 2.523 -6.162 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.042 3.223 -5.945 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.490 4.569 -4.968 1.00 0.00 H new ATOM 176 N CYS A 14 6.246 2.577 -3.311 1.00 0.00 N ATOM 177 CA CYS A 14 6.179 1.759 -2.130 1.00 0.00 C ATOM 178 C CYS A 14 5.687 0.388 -2.509 1.00 0.00 C ATOM 179 O CYS A 14 4.699 0.248 -3.228 1.00 0.00 O ATOM 180 CB CYS A 14 5.282 2.384 -1.049 1.00 0.00 C ATOM 181 SG CYS A 14 6.062 3.723 -0.056 1.00 0.00 S ATOM 0 H CYS A 14 5.377 3.057 -3.543 1.00 0.00 H new ATOM 0 HA CYS A 14 7.179 1.684 -1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.388 2.783 -1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.955 1.595 -0.371 1.00 0.00 H new ATOM 186 N LYS A 15 6.367 -0.610 -2.037 1.00 0.00 N ATOM 187 CA LYS A 15 6.054 -1.970 -2.363 1.00 0.00 C ATOM 188 C LYS A 15 5.007 -2.472 -1.383 1.00 0.00 C ATOM 189 O LYS A 15 5.249 -2.490 -0.173 1.00 0.00 O ATOM 190 CB LYS A 15 7.332 -2.837 -2.269 1.00 0.00 C ATOM 191 CG LYS A 15 8.598 -2.183 -2.854 1.00 0.00 C ATOM 192 CD LYS A 15 8.501 -1.994 -4.363 1.00 0.00 C ATOM 193 CE LYS A 15 9.259 -0.750 -4.829 1.00 0.00 C ATOM 194 NZ LYS A 15 10.731 -0.925 -4.841 1.00 0.00 N ATOM 0 H LYS A 15 7.163 -0.504 -1.408 1.00 0.00 H new ATOM 0 HA LYS A 15 5.667 -2.033 -3.380 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.515 -3.078 -1.222 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.154 -3.780 -2.787 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.759 -1.216 -2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.465 -2.801 -2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.902 -2.874 -4.866 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.453 -1.911 -4.652 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.924 -0.485 -5.832 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.006 0.086 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.182 -0.046 -5.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.062 -1.150 -3.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.983 -1.702 -5.485 1.00 0.00 H new ATOM 208 N TYR A 16 3.842 -2.829 -1.881 1.00 0.00 N ATOM 209 CA TYR A 16 2.796 -3.357 -1.032 1.00 0.00 C ATOM 210 C TYR A 16 3.219 -4.702 -0.586 1.00 0.00 C ATOM 211 O TYR A 16 3.467 -5.605 -1.408 1.00 0.00 O ATOM 212 CB TYR A 16 1.461 -3.423 -1.735 1.00 0.00 C ATOM 213 CG TYR A 16 1.045 -2.112 -2.312 1.00 0.00 C ATOM 214 CD1 TYR A 16 0.576 -1.081 -1.512 1.00 0.00 C ATOM 215 CD2 TYR A 16 1.129 -1.904 -3.655 1.00 0.00 C ATOM 216 CE1 TYR A 16 0.202 0.119 -2.071 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.757 -0.728 -4.212 1.00 0.00 C ATOM 218 CZ TYR A 16 0.300 0.280 -3.434 1.00 0.00 C ATOM 219 OH TYR A 16 -0.093 1.450 -4.032 1.00 0.00 O ATOM 0 H TYR A 16 3.596 -2.763 -2.869 1.00 0.00 H new ATOM 0 HA TYR A 16 2.654 -2.690 -0.181 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.511 -4.165 -2.531 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.701 -3.762 -1.031 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.504 -1.221 -0.444 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.501 -2.695 -4.290 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.163 0.923 -1.449 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.825 -0.594 -5.281 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.945 1.310 -4.496 1.00 0.00 H new ATOM 229 N PHE A 17 3.318 -4.836 0.676 1.00 0.00 N ATOM 230 CA PHE A 17 3.925 -5.951 1.263 1.00 0.00 C ATOM 231 C PHE A 17 3.100 -6.486 2.408 1.00 0.00 C ATOM 232 O PHE A 17 2.359 -5.744 3.086 1.00 0.00 O ATOM 233 CB PHE A 17 5.352 -5.494 1.653 1.00 0.00 C ATOM 234 CG PHE A 17 6.026 -6.096 2.848 1.00 0.00 C ATOM 235 CD1 PHE A 17 5.799 -5.570 4.107 1.00 0.00 C ATOM 236 CD2 PHE A 17 6.939 -7.120 2.709 1.00 0.00 C ATOM 237 CE1 PHE A 17 6.457 -6.047 5.203 1.00 0.00 C ATOM 238 CE2 PHE A 17 7.598 -7.616 3.811 1.00 0.00 C ATOM 239 CZ PHE A 17 7.356 -7.070 5.064 1.00 0.00 C ATOM 0 H PHE A 17 2.968 -4.151 1.346 1.00 0.00 H new ATOM 0 HA PHE A 17 3.993 -6.800 0.583 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.997 -5.671 0.792 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.317 -4.416 1.808 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.087 -4.766 4.225 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.138 -7.534 1.732 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.269 -5.619 6.177 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.302 -8.428 3.701 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.877 -7.452 5.929 1.00 0.00 H new ATOM 249 N SER A 18 3.179 -7.762 2.560 1.00 0.00 N ATOM 250 CA SER A 18 2.550 -8.471 3.618 1.00 0.00 C ATOM 251 C SER A 18 3.590 -8.569 4.713 1.00 0.00 C ATOM 252 O SER A 18 4.732 -8.963 4.440 1.00 0.00 O ATOM 253 CB SER A 18 2.135 -9.861 3.112 1.00 0.00 C ATOM 254 OG SER A 18 1.287 -10.525 4.023 1.00 0.00 O ATOM 0 H SER A 18 3.704 -8.363 1.925 1.00 0.00 H new ATOM 0 HA SER A 18 1.650 -7.978 3.985 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.628 -9.761 2.152 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.026 -10.465 2.940 1.00 0.00 H new ATOM 0 HG SER A 18 1.828 -10.991 4.694 1.00 0.00 H new ATOM 260 N ASP A 19 3.210 -8.245 5.943 1.00 0.00 N ATOM 261 CA ASP A 19 4.173 -8.109 7.055 1.00 0.00 C ATOM 262 C ASP A 19 4.805 -9.427 7.463 1.00 0.00 C ATOM 263 O ASP A 19 5.779 -9.447 8.208 1.00 0.00 O ATOM 264 CB ASP A 19 3.574 -7.373 8.274 1.00 0.00 C ATOM 265 CG ASP A 19 2.848 -8.269 9.258 1.00 0.00 C ATOM 266 OD1 ASP A 19 1.692 -8.627 9.006 1.00 0.00 O ATOM 267 OD2 ASP A 19 3.413 -8.608 10.316 1.00 0.00 O ATOM 0 H ASP A 19 2.241 -8.069 6.207 1.00 0.00 H new ATOM 0 HA ASP A 19 4.976 -7.485 6.662 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.376 -6.854 8.799 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.881 -6.611 7.917 1.00 0.00 H new ATOM 272 N ASP A 20 4.282 -10.519 6.950 1.00 0.00 N ATOM 273 CA ASP A 20 4.861 -11.824 7.209 1.00 0.00 C ATOM 274 C ASP A 20 6.030 -12.105 6.255 1.00 0.00 C ATOM 275 O ASP A 20 6.685 -13.146 6.344 1.00 0.00 O ATOM 276 CB ASP A 20 3.813 -12.947 7.154 1.00 0.00 C ATOM 277 CG ASP A 20 3.322 -13.299 5.765 1.00 0.00 C ATOM 278 OD1 ASP A 20 2.630 -12.472 5.131 1.00 0.00 O ATOM 279 OD2 ASP A 20 3.570 -14.437 5.309 1.00 0.00 O ATOM 0 H ASP A 20 3.457 -10.532 6.351 1.00 0.00 H new ATOM 0 HA ASP A 20 5.250 -11.807 8.227 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.237 -13.841 7.610 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.957 -12.654 7.762 1.00 0.00 H new ATOM 284 N GLY A 21 6.288 -11.166 5.356 1.00 0.00 N ATOM 285 CA GLY A 21 7.419 -11.272 4.463 1.00 0.00 C ATOM 286 C GLY A 21 7.025 -11.701 3.074 1.00 0.00 C ATOM 287 O GLY A 21 7.460 -12.749 2.596 1.00 0.00 O ATOM 0 H GLY A 21 5.726 -10.324 5.230 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.927 -10.309 4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.133 -11.987 4.871 1.00 0.00 H new ATOM 291 N THR A 22 6.178 -10.932 2.432 1.00 0.00 N ATOM 292 CA THR A 22 5.762 -11.237 1.091 1.00 0.00 C ATOM 293 C THR A 22 5.510 -9.949 0.304 1.00 0.00 C ATOM 294 O THR A 22 4.864 -9.023 0.811 1.00 0.00 O ATOM 295 CB THR A 22 4.462 -12.049 1.131 1.00 0.00 C ATOM 296 OG1 THR A 22 4.596 -13.143 2.055 1.00 0.00 O ATOM 297 CG2 THR A 22 4.087 -12.588 -0.240 1.00 0.00 C ATOM 0 H THR A 22 5.763 -10.086 2.823 1.00 0.00 H new ATOM 0 HA THR A 22 6.552 -11.810 0.605 1.00 0.00 H new ATOM 0 HB THR A 22 3.667 -11.379 1.458 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.762 -13.657 2.077 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.160 -13.157 -0.166 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.949 -11.757 -0.932 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.883 -13.237 -0.606 1.00 0.00 H new ATOM 305 N PHE A 23 6.034 -9.892 -0.891 1.00 0.00 N ATOM 306 CA PHE A 23 5.801 -8.801 -1.799 1.00 0.00 C ATOM 307 C PHE A 23 4.491 -9.072 -2.522 1.00 0.00 C ATOM 308 O PHE A 23 4.341 -10.102 -3.182 1.00 0.00 O ATOM 309 CB PHE A 23 6.961 -8.712 -2.796 1.00 0.00 C ATOM 310 CG PHE A 23 6.783 -7.695 -3.896 1.00 0.00 C ATOM 311 CD1 PHE A 23 6.928 -6.345 -3.643 1.00 0.00 C ATOM 312 CD2 PHE A 23 6.479 -8.099 -5.189 1.00 0.00 C ATOM 313 CE1 PHE A 23 6.774 -5.418 -4.654 1.00 0.00 C ATOM 314 CE2 PHE A 23 6.323 -7.176 -6.201 1.00 0.00 C ATOM 315 CZ PHE A 23 6.471 -5.834 -5.932 1.00 0.00 C ATOM 0 H PHE A 23 6.646 -10.616 -1.268 1.00 0.00 H new ATOM 0 HA PHE A 23 5.739 -7.853 -1.265 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.873 -8.476 -2.248 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.106 -9.693 -3.249 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.164 -6.011 -2.643 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.363 -9.151 -5.405 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.891 -4.365 -4.443 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.085 -7.505 -7.202 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.350 -5.108 -6.722 1.00 0.00 H new ATOM 325 N VAL A 24 3.549 -8.181 -2.380 1.00 0.00 N ATOM 326 CA VAL A 24 2.246 -8.372 -2.971 1.00 0.00 C ATOM 327 C VAL A 24 2.178 -7.710 -4.341 1.00 0.00 C ATOM 328 O VAL A 24 1.788 -8.344 -5.331 1.00 0.00 O ATOM 329 CB VAL A 24 1.124 -7.815 -2.058 1.00 0.00 C ATOM 330 CG1 VAL A 24 -0.242 -8.154 -2.621 1.00 0.00 C ATOM 331 CG2 VAL A 24 1.265 -8.355 -0.642 1.00 0.00 C ATOM 0 H VAL A 24 3.656 -7.311 -1.859 1.00 0.00 H new ATOM 0 HA VAL A 24 2.091 -9.445 -3.086 1.00 0.00 H new ATOM 0 HB VAL A 24 1.222 -6.730 -2.023 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.015 -7.754 -1.965 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.345 -7.716 -3.614 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.349 -9.237 -2.690 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.468 -7.952 -0.018 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.197 -9.443 -0.659 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.231 -8.058 -0.234 1.00 0.00 H new ATOM 341 N CYS A 25 2.563 -6.447 -4.404 1.00 0.00 N ATOM 342 CA CYS A 25 2.544 -5.695 -5.654 1.00 0.00 C ATOM 343 C CYS A 25 3.266 -4.372 -5.475 1.00 0.00 C ATOM 344 O CYS A 25 3.572 -3.984 -4.351 1.00 0.00 O ATOM 345 CB CYS A 25 1.086 -5.465 -6.151 1.00 0.00 C ATOM 346 SG CYS A 25 -0.126 -4.938 -4.872 1.00 0.00 S ATOM 0 H CYS A 25 2.895 -5.915 -3.600 1.00 0.00 H new ATOM 0 HA CYS A 25 3.063 -6.279 -6.414 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.106 -4.711 -6.938 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.727 -6.389 -6.605 1.00 0.00 H new ATOM 351 N GLU A 26 3.591 -3.722 -6.568 1.00 0.00 N ATOM 352 CA GLU A 26 4.222 -2.417 -6.526 1.00 0.00 C ATOM 353 C GLU A 26 3.129 -1.364 -6.637 1.00 0.00 C ATOM 354 O GLU A 26 1.975 -1.718 -6.911 1.00 0.00 O ATOM 355 CB GLU A 26 5.250 -2.282 -7.660 1.00 0.00 C ATOM 356 CG GLU A 26 6.532 -1.551 -7.269 1.00 0.00 C ATOM 357 CD GLU A 26 6.519 -0.063 -7.573 1.00 0.00 C ATOM 358 OE1 GLU A 26 6.000 0.725 -6.756 1.00 0.00 O ATOM 359 OE2 GLU A 26 7.065 0.337 -8.624 1.00 0.00 O ATOM 0 H GLU A 26 3.428 -4.078 -7.510 1.00 0.00 H new ATOM 0 HA GLU A 26 4.762 -2.283 -5.589 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.510 -3.278 -8.018 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.786 -1.755 -8.493 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.705 -1.691 -6.202 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.372 -2.010 -7.791 1.00 0.00 H new ATOM 366 N GLY A 27 3.486 -0.103 -6.452 1.00 0.00 N ATOM 367 CA GLY A 27 2.533 0.989 -6.430 1.00 0.00 C ATOM 368 C GLY A 27 1.618 1.036 -7.634 1.00 0.00 C ATOM 369 O GLY A 27 2.075 0.960 -8.773 1.00 0.00 O ATOM 0 H GLY A 27 4.453 0.191 -6.312 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.925 0.908 -5.529 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.078 1.931 -6.364 1.00 0.00 H new ATOM 373 N GLU A 28 0.333 1.119 -7.369 1.00 0.00 N ATOM 374 CA GLU A 28 -0.677 1.222 -8.418 1.00 0.00 C ATOM 375 C GLU A 28 -1.135 2.658 -8.570 1.00 0.00 C ATOM 376 O GLU A 28 -1.712 3.034 -9.590 1.00 0.00 O ATOM 377 CB GLU A 28 -1.892 0.361 -8.077 1.00 0.00 C ATOM 378 CG GLU A 28 -1.658 -1.121 -8.199 1.00 0.00 C ATOM 379 CD GLU A 28 -2.107 -1.684 -9.523 1.00 0.00 C ATOM 380 OE1 GLU A 28 -1.754 -1.114 -10.588 1.00 0.00 O ATOM 381 OE2 GLU A 28 -2.798 -2.728 -9.529 1.00 0.00 O ATOM 0 H GLU A 28 -0.049 1.118 -6.423 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.228 0.875 -9.349 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.206 0.584 -7.057 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.716 0.642 -8.733 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.596 -1.327 -8.065 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.186 -1.634 -7.395 1.00 0.00 H new ATOM 388 N SER A 29 -0.877 3.463 -7.567 1.00 0.00 N ATOM 389 CA SER A 29 -1.344 4.800 -7.569 1.00 0.00 C ATOM 390 C SER A 29 -0.242 5.838 -7.493 1.00 0.00 C ATOM 391 O SER A 29 0.427 5.981 -6.467 1.00 0.00 O ATOM 392 CB SER A 29 -2.306 4.991 -6.421 1.00 0.00 C ATOM 393 OG SER A 29 -3.544 4.385 -6.708 1.00 0.00 O ATOM 0 H SER A 29 -0.341 3.199 -6.740 1.00 0.00 H new ATOM 0 HA SER A 29 -1.839 4.957 -8.527 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.886 4.561 -5.512 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.450 6.055 -6.233 1.00 0.00 H new ATOM 0 HG SER A 29 -3.922 4.009 -5.886 1.00 0.00 H new ATOM 399 N ASP A 30 -0.007 6.500 -8.593 1.00 0.00 N ATOM 400 CA ASP A 30 0.793 7.715 -8.599 1.00 0.00 C ATOM 401 C ASP A 30 -0.168 8.831 -8.187 1.00 0.00 C ATOM 402 O ASP A 30 -1.079 9.177 -8.950 1.00 0.00 O ATOM 403 CB ASP A 30 1.365 7.986 -10.008 1.00 0.00 C ATOM 404 CG ASP A 30 2.327 9.164 -10.064 1.00 0.00 C ATOM 405 OD1 ASP A 30 3.478 9.040 -9.572 1.00 0.00 O ATOM 406 OD2 ASP A 30 1.977 10.212 -10.642 1.00 0.00 O ATOM 0 H ASP A 30 -0.358 6.223 -9.510 1.00 0.00 H new ATOM 0 HA ASP A 30 1.646 7.641 -7.925 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.880 7.092 -10.359 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.540 8.170 -10.696 1.00 0.00 H new ATOM 411 N PRO A 31 -0.015 9.382 -6.970 1.00 0.00 N ATOM 412 CA PRO A 31 -0.992 10.328 -6.369 1.00 0.00 C ATOM 413 C PRO A 31 -0.983 11.745 -6.966 1.00 0.00 C ATOM 414 O PRO A 31 -1.441 12.703 -6.336 1.00 0.00 O ATOM 415 CB PRO A 31 -0.575 10.358 -4.903 1.00 0.00 C ATOM 416 CG PRO A 31 0.892 10.118 -4.933 1.00 0.00 C ATOM 417 CD PRO A 31 1.130 9.150 -6.061 1.00 0.00 C ATOM 0 HA PRO A 31 -2.013 9.995 -6.554 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -0.812 11.317 -4.442 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.092 9.591 -4.327 1.00 0.00 H new ATOM 0 HG2 PRO A 31 1.436 11.048 -5.095 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.240 9.706 -3.985 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.081 9.341 -6.558 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.157 8.120 -5.706 1.00 0.00 H new ATOM 425 N ARG A 32 -0.490 11.868 -8.165 1.00 0.00 N ATOM 426 CA ARG A 32 -0.465 13.130 -8.852 1.00 0.00 C ATOM 427 C ARG A 32 -1.822 13.362 -9.512 1.00 0.00 C ATOM 428 O ARG A 32 -2.454 14.414 -9.313 1.00 0.00 O ATOM 429 CB ARG A 32 0.677 13.134 -9.855 1.00 0.00 C ATOM 430 CG ARG A 32 0.678 14.263 -10.870 1.00 0.00 C ATOM 431 CD ARG A 32 1.956 14.230 -11.697 1.00 0.00 C ATOM 432 NE ARG A 32 2.472 12.855 -11.864 1.00 0.00 N ATOM 433 CZ ARG A 32 3.530 12.504 -12.590 1.00 0.00 C ATOM 434 NH1 ARG A 32 4.169 13.403 -13.334 1.00 0.00 N ATOM 435 NH2 ARG A 32 3.923 11.233 -12.580 1.00 0.00 N ATOM 0 H ARG A 32 -0.092 11.094 -8.697 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.289 13.950 -8.156 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.616 13.169 -9.303 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.660 12.188 -10.396 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.189 14.173 -11.524 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.593 15.221 -10.358 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.765 14.667 -12.677 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.715 14.846 -11.216 1.00 0.00 H new ATOM 0 HE ARG A 32 1.973 12.109 -11.380 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.849 14.371 -13.351 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.979 13.124 -13.887 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.415 10.547 -12.022 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.732 10.945 -13.130 1.00 0.00 H new ATOM 449 N ASN A 33 -2.279 12.385 -10.278 1.00 0.00 N ATOM 450 CA ASN A 33 -3.615 12.456 -10.848 1.00 0.00 C ATOM 451 C ASN A 33 -4.609 11.807 -9.881 1.00 0.00 C ATOM 452 O ASN A 33 -4.387 10.666 -9.411 1.00 0.00 O ATOM 453 CB ASN A 33 -3.701 11.846 -12.282 1.00 0.00 C ATOM 454 CG ASN A 33 -3.719 10.326 -12.343 1.00 0.00 C ATOM 455 OD1 ASN A 33 -4.775 9.694 -12.265 1.00 0.00 O ATOM 456 ND2 ASN A 33 -2.573 9.731 -12.483 1.00 0.00 N ATOM 0 H ASN A 33 -1.753 11.544 -10.517 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.876 13.507 -10.975 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.602 12.223 -12.766 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.852 12.206 -12.864 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.529 8.713 -12.531 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.717 10.282 -12.545 1.00 0.00 H new ATOM 463 N PRO A 34 -5.677 12.542 -9.524 1.00 0.00 N ATOM 464 CA PRO A 34 -6.685 12.094 -8.552 1.00 0.00 C ATOM 465 C PRO A 34 -7.430 10.834 -8.979 1.00 0.00 C ATOM 466 O PRO A 34 -7.771 10.660 -10.153 1.00 0.00 O ATOM 467 CB PRO A 34 -7.660 13.275 -8.465 1.00 0.00 C ATOM 468 CG PRO A 34 -7.439 14.051 -9.712 1.00 0.00 C ATOM 469 CD PRO A 34 -5.991 13.889 -10.042 1.00 0.00 C ATOM 0 HA PRO A 34 -6.215 11.828 -7.605 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.692 12.930 -8.393 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -7.465 13.883 -7.582 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.068 13.679 -10.521 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.692 15.101 -9.569 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.812 13.960 -11.115 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.381 14.656 -9.565 1.00 0.00 H new ATOM 477 N LYS A 35 -7.660 9.963 -8.023 1.00 0.00 N ATOM 478 CA LYS A 35 -8.389 8.734 -8.226 1.00 0.00 C ATOM 479 C LYS A 35 -8.959 8.290 -6.900 1.00 0.00 C ATOM 480 O LYS A 35 -8.404 8.623 -5.839 1.00 0.00 O ATOM 481 CB LYS A 35 -7.504 7.635 -8.837 1.00 0.00 C ATOM 482 CG LYS A 35 -6.120 7.514 -8.220 1.00 0.00 C ATOM 483 CD LYS A 35 -5.361 6.359 -8.827 1.00 0.00 C ATOM 484 CE LYS A 35 -3.942 6.752 -9.188 1.00 0.00 C ATOM 485 NZ LYS A 35 -3.896 7.681 -10.334 1.00 0.00 N ATOM 0 H LYS A 35 -7.339 10.093 -7.064 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.195 8.914 -8.938 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -8.016 6.678 -8.736 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.395 7.828 -9.904 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.566 8.440 -8.374 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.208 7.371 -7.143 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.341 5.526 -8.124 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.881 6.010 -9.719 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.465 7.218 -8.326 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.368 5.856 -9.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.958 7.636 -10.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.623 7.413 -11.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.075 8.650 -10.003 1.00 0.00 H new ATOM 499 N ALA A 36 -10.047 7.576 -6.941 1.00 0.00 N ATOM 500 CA ALA A 36 -10.711 7.156 -5.740 1.00 0.00 C ATOM 501 C ALA A 36 -10.505 5.679 -5.483 1.00 0.00 C ATOM 502 O ALA A 36 -11.335 4.843 -5.864 1.00 0.00 O ATOM 503 CB ALA A 36 -12.189 7.484 -5.819 1.00 0.00 C ATOM 0 H ALA A 36 -10.497 7.270 -7.803 1.00 0.00 H new ATOM 0 HA ALA A 36 -10.273 7.700 -4.903 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -12.683 7.161 -4.903 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -12.317 8.560 -5.940 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -12.631 6.968 -6.671 1.00 0.00 H new ATOM 509 N CYS A 37 -9.400 5.348 -4.880 1.00 0.00 N ATOM 510 CA CYS A 37 -9.152 3.984 -4.500 1.00 0.00 C ATOM 511 C CYS A 37 -9.839 3.738 -3.178 1.00 0.00 C ATOM 512 O CYS A 37 -9.598 4.458 -2.208 1.00 0.00 O ATOM 513 CB CYS A 37 -7.658 3.706 -4.396 1.00 0.00 C ATOM 514 SG CYS A 37 -6.735 4.004 -5.945 1.00 0.00 S ATOM 0 H CYS A 37 -8.655 6.002 -4.640 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.547 3.309 -5.260 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.237 4.331 -3.609 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.512 2.669 -4.092 1.00 0.00 H new ATOM 519 N THR A 38 -10.700 2.757 -3.160 1.00 0.00 N ATOM 520 CA THR A 38 -11.514 2.420 -2.028 1.00 0.00 C ATOM 521 C THR A 38 -10.686 2.002 -0.798 1.00 0.00 C ATOM 522 O THR A 38 -9.484 1.698 -0.890 1.00 0.00 O ATOM 523 CB THR A 38 -12.454 1.283 -2.435 1.00 0.00 C ATOM 524 OG1 THR A 38 -11.818 0.507 -3.483 1.00 0.00 O ATOM 525 CG2 THR A 38 -13.768 1.837 -2.950 1.00 0.00 C ATOM 0 H THR A 38 -10.858 2.149 -3.964 1.00 0.00 H new ATOM 0 HA THR A 38 -12.073 3.309 -1.735 1.00 0.00 H new ATOM 0 HB THR A 38 -12.657 0.657 -1.566 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.941 -0.448 -3.303 1.00 0.00 H new ATOM 0 HG21 THR A 38 -14.423 1.014 -3.235 1.00 0.00 H new ATOM 0 HG22 THR A 38 -14.245 2.427 -2.168 1.00 0.00 H new ATOM 0 HG23 THR A 38 -13.581 2.469 -3.818 1.00 0.00 H new ATOM 533 N LEU A 39 -11.347 1.929 0.333 1.00 0.00 N ATOM 534 CA LEU A 39 -10.731 1.565 1.600 1.00 0.00 C ATOM 535 C LEU A 39 -10.913 0.080 1.809 1.00 0.00 C ATOM 536 O LEU A 39 -11.151 -0.389 2.921 1.00 0.00 O ATOM 537 CB LEU A 39 -11.382 2.342 2.755 1.00 0.00 C ATOM 538 CG LEU A 39 -11.111 3.845 2.799 1.00 0.00 C ATOM 539 CD1 LEU A 39 -12.044 4.518 3.788 1.00 0.00 C ATOM 540 CD2 LEU A 39 -9.662 4.114 3.181 1.00 0.00 C ATOM 0 H LEU A 39 -12.346 2.123 0.406 1.00 0.00 H new ATOM 0 HA LEU A 39 -9.670 1.814 1.579 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -12.460 2.190 2.704 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -11.043 1.906 3.695 1.00 0.00 H new ATOM 0 HG LEU A 39 -11.292 4.258 1.807 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.840 5.589 3.810 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -13.078 4.351 3.485 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -11.885 4.098 4.781 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -9.486 5.189 3.208 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -9.460 3.689 4.164 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -9.001 3.656 2.445 1.00 0.00 H new ATOM 552 N ASN A 40 -10.864 -0.637 0.705 1.00 0.00 N ATOM 553 CA ASN A 40 -11.001 -2.082 0.687 1.00 0.00 C ATOM 554 C ASN A 40 -9.889 -2.703 1.475 1.00 0.00 C ATOM 555 O ASN A 40 -8.712 -2.517 1.163 1.00 0.00 O ATOM 556 CB ASN A 40 -10.983 -2.651 -0.744 1.00 0.00 C ATOM 557 CG ASN A 40 -12.162 -2.240 -1.619 1.00 0.00 C ATOM 558 OD1 ASN A 40 -12.036 -2.189 -2.847 1.00 0.00 O ATOM 559 ND2 ASN A 40 -13.291 -1.919 -1.029 1.00 0.00 N ATOM 0 H ASN A 40 -10.726 -0.228 -0.219 1.00 0.00 H new ATOM 0 HA ASN A 40 -11.967 -2.323 1.132 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -10.061 -2.335 -1.232 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -10.956 -3.739 -0.685 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -14.091 -1.619 -1.587 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -13.368 -1.970 -0.013 1.00 0.00 H new ATOM 566 N CYS A 41 -10.252 -3.410 2.486 1.00 0.00 N ATOM 567 CA CYS A 41 -9.311 -4.041 3.348 1.00 0.00 C ATOM 568 C CYS A 41 -8.828 -5.324 2.699 1.00 0.00 C ATOM 569 O CYS A 41 -9.576 -6.319 2.619 1.00 0.00 O ATOM 570 CB CYS A 41 -9.970 -4.304 4.704 1.00 0.00 C ATOM 571 SG CYS A 41 -11.173 -3.001 5.199 1.00 0.00 S ATOM 0 H CYS A 41 -11.226 -3.570 2.743 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.446 -3.398 3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -10.481 -5.266 4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -9.195 -4.381 5.467 1.00 0.00 H new ATOM 576 N ASP A 42 -7.618 -5.290 2.172 1.00 0.00 N ATOM 577 CA ASP A 42 -7.040 -6.443 1.514 1.00 0.00 C ATOM 578 C ASP A 42 -6.075 -7.139 2.457 1.00 0.00 C ATOM 579 O ASP A 42 -4.945 -6.695 2.628 1.00 0.00 O ATOM 580 CB ASP A 42 -6.315 -6.035 0.222 1.00 0.00 C ATOM 581 CG ASP A 42 -6.293 -7.148 -0.797 1.00 0.00 C ATOM 582 OD1 ASP A 42 -6.172 -8.316 -0.404 1.00 0.00 O ATOM 583 OD2 ASP A 42 -6.441 -6.858 -2.027 1.00 0.00 O ATOM 0 H ASP A 42 -7.014 -4.468 2.188 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.844 -7.128 1.247 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -6.806 -5.162 -0.207 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.292 -5.742 0.459 1.00 0.00 H new ATOM 588 N PRO A 43 -6.507 -8.251 3.089 1.00 0.00 N ATOM 589 CA PRO A 43 -5.703 -8.997 4.069 1.00 0.00 C ATOM 590 C PRO A 43 -4.503 -9.718 3.450 1.00 0.00 C ATOM 591 O PRO A 43 -3.698 -10.325 4.167 1.00 0.00 O ATOM 592 CB PRO A 43 -6.694 -10.019 4.649 1.00 0.00 C ATOM 593 CG PRO A 43 -8.031 -9.527 4.234 1.00 0.00 C ATOM 594 CD PRO A 43 -7.814 -8.877 2.912 1.00 0.00 C ATOM 0 HA PRO A 43 -5.268 -8.326 4.809 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.503 -11.020 4.261 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.613 -10.077 5.734 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.746 -10.346 4.157 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.433 -8.820 4.959 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.812 -9.601 2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.589 -8.145 2.686 1.00 0.00 H new ATOM 602 N ARG A 44 -4.390 -9.664 2.128 1.00 0.00 N ATOM 603 CA ARG A 44 -3.244 -10.230 1.427 1.00 0.00 C ATOM 604 C ARG A 44 -2.058 -9.288 1.623 1.00 0.00 C ATOM 605 O ARG A 44 -0.894 -9.694 1.587 1.00 0.00 O ATOM 606 CB ARG A 44 -3.573 -10.394 -0.070 1.00 0.00 C ATOM 607 CG ARG A 44 -2.500 -11.096 -0.913 1.00 0.00 C ATOM 608 CD ARG A 44 -3.001 -11.410 -2.340 1.00 0.00 C ATOM 609 NE ARG A 44 -2.994 -10.232 -3.249 1.00 0.00 N ATOM 610 CZ ARG A 44 -3.984 -9.314 -3.353 1.00 0.00 C ATOM 611 NH1 ARG A 44 -5.141 -9.510 -2.743 1.00 0.00 N ATOM 612 NH2 ARG A 44 -3.834 -8.248 -4.136 1.00 0.00 N ATOM 0 H ARG A 44 -5.083 -9.231 1.517 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.000 -11.215 1.824 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.504 -10.954 -0.160 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.754 -9.406 -0.494 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.613 -10.465 -0.971 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.201 -12.022 -0.422 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.377 -12.194 -2.770 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.015 -11.806 -2.281 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.175 -10.105 -3.844 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.290 -10.355 -2.192 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.884 -8.816 -2.824 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.970 -8.119 -4.662 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.583 -7.560 -4.210 1.00 0.00 H new ATOM 626 N ILE A 45 -2.387 -8.046 1.890 1.00 0.00 N ATOM 627 CA ILE A 45 -1.435 -6.988 2.087 1.00 0.00 C ATOM 628 C ILE A 45 -1.467 -6.577 3.550 1.00 0.00 C ATOM 629 O ILE A 45 -2.390 -6.918 4.287 1.00 0.00 O ATOM 630 CB ILE A 45 -1.812 -5.759 1.178 1.00 0.00 C ATOM 631 CG1 ILE A 45 -1.892 -6.226 -0.250 1.00 0.00 C ATOM 632 CG2 ILE A 45 -0.787 -4.615 1.276 1.00 0.00 C ATOM 633 CD1 ILE A 45 -2.480 -5.224 -1.219 1.00 0.00 C ATOM 0 H ILE A 45 -3.356 -7.739 1.978 1.00 0.00 H new ATOM 0 HA ILE A 45 -0.435 -7.329 1.818 1.00 0.00 H new ATOM 0 HB ILE A 45 -2.769 -5.369 1.524 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.889 -6.489 -0.587 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -2.490 -7.137 -0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -1.096 -3.794 0.629 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.731 -4.264 2.306 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.192 -4.976 0.962 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -2.495 -5.653 -2.221 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -3.497 -4.977 -0.914 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.872 -4.319 -1.221 1.00 0.00 H new ATOM 645 N ALA A 46 -0.446 -5.919 3.971 1.00 0.00 N ATOM 646 CA ALA A 46 -0.403 -5.350 5.291 1.00 0.00 C ATOM 647 C ALA A 46 -0.368 -3.842 5.141 1.00 0.00 C ATOM 648 O ALA A 46 -1.249 -3.120 5.627 1.00 0.00 O ATOM 649 CB ALA A 46 0.810 -5.848 6.063 1.00 0.00 C ATOM 0 H ALA A 46 0.393 -5.754 3.414 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.283 -5.653 5.858 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.817 -5.402 7.057 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.764 -6.933 6.153 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.720 -5.566 5.533 1.00 0.00 H new ATOM 655 N TYR A 47 0.632 -3.376 4.421 1.00 0.00 N ATOM 656 CA TYR A 47 0.833 -1.968 4.140 1.00 0.00 C ATOM 657 C TYR A 47 1.786 -1.830 2.977 1.00 0.00 C ATOM 658 O TYR A 47 2.254 -2.837 2.433 1.00 0.00 O ATOM 659 CB TYR A 47 1.381 -1.193 5.369 1.00 0.00 C ATOM 660 CG TYR A 47 2.126 -2.017 6.413 1.00 0.00 C ATOM 661 CD1 TYR A 47 3.360 -2.604 6.153 1.00 0.00 C ATOM 662 CD2 TYR A 47 1.580 -2.189 7.664 1.00 0.00 C ATOM 663 CE1 TYR A 47 4.014 -3.342 7.130 1.00 0.00 C ATOM 664 CE2 TYR A 47 2.220 -2.912 8.637 1.00 0.00 C ATOM 665 CZ TYR A 47 3.430 -3.486 8.374 1.00 0.00 C ATOM 666 OH TYR A 47 4.060 -4.208 9.364 1.00 0.00 O ATOM 0 H TYR A 47 1.343 -3.978 4.006 1.00 0.00 H new ATOM 0 HA TYR A 47 -0.135 -1.532 3.894 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.050 -0.412 5.009 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.545 -0.695 5.860 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.814 -2.484 5.180 1.00 0.00 H new ATOM 0 HD2 TYR A 47 0.622 -1.743 7.885 1.00 0.00 H new ATOM 0 HE1 TYR A 47 4.970 -3.799 6.920 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.767 -3.027 9.611 1.00 0.00 H new ATOM 0 HH TYR A 47 3.507 -4.205 10.173 1.00 0.00 H new ATOM 676 N GLY A 48 2.056 -0.618 2.588 1.00 0.00 N ATOM 677 CA GLY A 48 2.993 -0.375 1.535 1.00 0.00 C ATOM 678 C GLY A 48 4.305 0.032 2.134 1.00 0.00 C ATOM 679 O GLY A 48 4.378 1.053 2.823 1.00 0.00 O ATOM 0 H GLY A 48 1.637 0.221 2.988 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.118 -1.272 0.928 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.622 0.408 0.874 1.00 0.00 H new ATOM 683 N VAL A 49 5.315 -0.758 1.925 1.00 0.00 N ATOM 684 CA VAL A 49 6.612 -0.511 2.501 1.00 0.00 C ATOM 685 C VAL A 49 7.561 0.033 1.453 1.00 0.00 C ATOM 686 O VAL A 49 7.750 -0.568 0.393 1.00 0.00 O ATOM 687 CB VAL A 49 7.222 -1.810 3.140 1.00 0.00 C ATOM 688 CG1 VAL A 49 8.665 -1.598 3.591 1.00 0.00 C ATOM 689 CG2 VAL A 49 6.387 -2.272 4.319 1.00 0.00 C ATOM 0 H VAL A 49 5.267 -1.598 1.348 1.00 0.00 H new ATOM 0 HA VAL A 49 6.480 0.227 3.292 1.00 0.00 H new ATOM 0 HB VAL A 49 7.215 -2.578 2.367 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.049 -2.520 4.027 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.277 -1.320 2.733 1.00 0.00 H new ATOM 0 HG13 VAL A 49 8.700 -0.802 4.335 1.00 0.00 H new ATOM 0 HG21 VAL A 49 6.828 -3.173 4.746 1.00 0.00 H new ATOM 0 HG22 VAL A 49 6.360 -1.488 5.075 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.373 -2.488 3.984 1.00 0.00 H new ATOM 699 N CYS A 50 8.104 1.176 1.717 1.00 0.00 N ATOM 700 CA CYS A 50 9.150 1.720 0.904 1.00 0.00 C ATOM 701 C CYS A 50 10.456 1.346 1.582 1.00 0.00 C ATOM 702 O CYS A 50 10.784 1.890 2.637 1.00 0.00 O ATOM 703 CB CYS A 50 9.008 3.241 0.755 1.00 0.00 C ATOM 704 SG CYS A 50 8.000 3.778 -0.682 1.00 0.00 S ATOM 0 H CYS A 50 7.836 1.764 2.506 1.00 0.00 H new ATOM 0 HA CYS A 50 9.109 1.317 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 50 8.562 3.642 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.002 3.679 0.668 1.00 0.00 H new ATOM 709 N PRO A 51 11.180 0.357 1.030 1.00 0.00 N ATOM 710 CA PRO A 51 12.387 -0.186 1.649 1.00 0.00 C ATOM 711 C PRO A 51 13.594 0.747 1.547 1.00 0.00 C ATOM 712 O PRO A 51 13.500 1.872 1.032 1.00 0.00 O ATOM 713 CB PRO A 51 12.651 -1.491 0.858 1.00 0.00 C ATOM 714 CG PRO A 51 11.463 -1.670 -0.030 1.00 0.00 C ATOM 715 CD PRO A 51 10.898 -0.304 -0.245 1.00 0.00 C ATOM 0 HA PRO A 51 12.244 -0.335 2.719 1.00 0.00 H new ATOM 0 HB2 PRO A 51 13.569 -1.417 0.275 1.00 0.00 H new ATOM 0 HB3 PRO A 51 12.769 -2.340 1.531 1.00 0.00 H new ATOM 0 HG2 PRO A 51 11.750 -2.127 -0.977 1.00 0.00 H new ATOM 0 HG3 PRO A 51 10.727 -2.328 0.432 1.00 0.00 H new ATOM 0 HD2 PRO A 51 11.376 0.206 -1.081 1.00 0.00 H new ATOM 0 HD3 PRO A 51 9.830 -0.335 -0.459 1.00 0.00 H new ATOM 723 N ARG A 52 14.738 0.229 1.972 1.00 0.00 N ATOM 724 CA ARG A 52 15.995 0.973 2.011 1.00 0.00 C ATOM 725 C ARG A 52 16.606 1.038 0.602 1.00 0.00 C ATOM 726 O ARG A 52 17.571 1.764 0.345 1.00 0.00 O ATOM 727 CB ARG A 52 16.951 0.249 2.985 1.00 0.00 C ATOM 728 CG ARG A 52 18.196 1.012 3.406 1.00 0.00 C ATOM 729 CD ARG A 52 19.012 0.194 4.409 1.00 0.00 C ATOM 730 NE ARG A 52 20.236 0.882 4.842 1.00 0.00 N ATOM 731 CZ ARG A 52 21.417 0.275 5.075 1.00 0.00 C ATOM 732 NH1 ARG A 52 21.516 -1.050 5.021 1.00 0.00 N ATOM 733 NH2 ARG A 52 22.492 0.996 5.374 1.00 0.00 N ATOM 0 H ARG A 52 14.823 -0.732 2.304 1.00 0.00 H new ATOM 0 HA ARG A 52 15.825 1.994 2.352 1.00 0.00 H new ATOM 0 HB2 ARG A 52 16.390 -0.011 3.883 1.00 0.00 H new ATOM 0 HB3 ARG A 52 17.265 -0.687 2.523 1.00 0.00 H new ATOM 0 HG2 ARG A 52 18.805 1.237 2.531 1.00 0.00 H new ATOM 0 HG3 ARG A 52 17.912 1.966 3.851 1.00 0.00 H new ATOM 0 HD2 ARG A 52 18.395 -0.024 5.281 1.00 0.00 H new ATOM 0 HD3 ARG A 52 19.278 -0.763 3.960 1.00 0.00 H new ATOM 0 HE ARG A 52 20.189 1.892 4.976 1.00 0.00 H new ATOM 0 HH11 ARG A 52 20.695 -1.614 4.802 1.00 0.00 H new ATOM 0 HH12 ARG A 52 22.413 -1.502 5.198 1.00 0.00 H new ATOM 0 HH21 ARG A 52 22.426 2.012 5.428 1.00 0.00 H new ATOM 0 HH22 ARG A 52 23.384 0.533 5.550 1.00 0.00 H new ATOM 747 N SER A 53 16.059 0.256 -0.291 1.00 0.00 N ATOM 748 CA SER A 53 16.466 0.229 -1.662 1.00 0.00 C ATOM 749 C SER A 53 15.260 -0.150 -2.519 1.00 0.00 C ATOM 750 O SER A 53 14.943 -1.348 -2.627 1.00 0.00 O ATOM 751 CB SER A 53 17.636 -0.755 -1.854 1.00 0.00 C ATOM 752 OG SER A 53 18.714 -0.409 -0.985 1.00 0.00 O ATOM 753 OXT SER A 53 14.595 0.752 -3.057 1.00 0.00 O ATOM 0 H SER A 53 15.302 -0.392 -0.076 1.00 0.00 H new ATOM 0 HA SER A 53 16.822 1.212 -1.971 1.00 0.00 H new ATOM 0 HB2 SER A 53 17.304 -1.772 -1.647 1.00 0.00 H new ATOM 0 HB3 SER A 53 17.973 -0.734 -2.890 1.00 0.00 H new ATOM 0 HG SER A 53 19.453 -1.040 -1.112 1.00 0.00 H new TER 759 SER A 53