USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 256 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 5 TYR OH : rot -25:sc= 1.24 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 157:sc= 1.7 (180deg=0.88) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0335 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0296 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.227 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.376 14.867 1.664 1.00 0.00 N ATOM 2 CA GLY A 1 7.779 13.659 2.425 1.00 0.00 C ATOM 3 C GLY A 1 7.524 12.401 1.629 1.00 0.00 C ATOM 4 O GLY A 1 7.631 12.421 0.406 1.00 0.00 O ATOM 0 H1 GLY A 1 8.132 15.579 1.717 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.210 14.612 0.670 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.503 15.258 2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.837 13.723 2.680 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.227 13.617 3.364 1.00 0.00 H new ATOM 10 N LEU A 2 7.174 11.321 2.314 1.00 0.00 N ATOM 11 CA LEU A 2 6.893 10.049 1.659 1.00 0.00 C ATOM 12 C LEU A 2 6.090 9.154 2.593 1.00 0.00 C ATOM 13 O LEU A 2 6.164 9.307 3.813 1.00 0.00 O ATOM 14 CB LEU A 2 8.198 9.352 1.175 1.00 0.00 C ATOM 15 CG LEU A 2 9.176 8.770 2.231 1.00 0.00 C ATOM 16 CD1 LEU A 2 9.464 9.748 3.361 1.00 0.00 C ATOM 17 CD2 LEU A 2 8.679 7.438 2.778 1.00 0.00 C ATOM 0 H LEU A 2 7.077 11.300 3.329 1.00 0.00 H new ATOM 0 HA LEU A 2 6.296 10.242 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.909 8.538 0.510 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.753 10.073 0.574 1.00 0.00 H new ATOM 0 HG LEU A 2 10.119 8.594 1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.153 9.291 4.071 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.912 10.654 2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.534 10.001 3.869 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.388 7.060 3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.706 7.578 3.249 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.587 6.721 1.962 1.00 0.00 H new ATOM 29 N LEU A 3 5.318 8.241 2.020 1.00 0.00 N ATOM 30 CA LEU A 3 4.497 7.332 2.806 1.00 0.00 C ATOM 31 C LEU A 3 4.124 6.120 1.960 1.00 0.00 C ATOM 32 O LEU A 3 3.544 6.258 0.884 1.00 0.00 O ATOM 33 CB LEU A 3 3.231 8.059 3.295 1.00 0.00 C ATOM 34 CG LEU A 3 2.584 7.510 4.579 1.00 0.00 C ATOM 35 CD1 LEU A 3 1.956 6.143 4.347 1.00 0.00 C ATOM 36 CD2 LEU A 3 3.606 7.442 5.704 1.00 0.00 C ATOM 0 H LEU A 3 5.243 8.110 1.011 1.00 0.00 H new ATOM 0 HA LEU A 3 5.060 6.994 3.676 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.480 9.108 3.458 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.489 8.028 2.497 1.00 0.00 H new ATOM 0 HG LEU A 3 1.788 8.196 4.869 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.509 5.786 5.275 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.186 6.222 3.580 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.723 5.441 4.020 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.131 7.052 6.604 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.425 6.785 5.412 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.995 8.441 5.903 1.00 0.00 H new ATOM 48 N CYS A 4 4.458 4.938 2.457 1.00 0.00 N ATOM 49 CA CYS A 4 4.165 3.688 1.769 1.00 0.00 C ATOM 50 C CYS A 4 3.980 2.586 2.805 1.00 0.00 C ATOM 51 O CYS A 4 4.672 2.574 3.822 1.00 0.00 O ATOM 52 CB CYS A 4 5.306 3.302 0.814 1.00 0.00 C ATOM 53 SG CYS A 4 5.824 4.607 -0.355 1.00 0.00 S ATOM 0 H CYS A 4 4.940 4.818 3.348 1.00 0.00 H new ATOM 0 HA CYS A 4 3.256 3.816 1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.170 3.006 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.998 2.427 0.242 1.00 0.00 H new ATOM 58 N TYR A 5 3.056 1.665 2.561 1.00 0.00 N ATOM 59 CA TYR A 5 2.815 0.575 3.500 1.00 0.00 C ATOM 60 C TYR A 5 2.242 -0.643 2.790 1.00 0.00 C ATOM 61 O TYR A 5 1.728 -0.539 1.677 1.00 0.00 O ATOM 62 CB TYR A 5 1.901 1.016 4.659 1.00 0.00 C ATOM 63 CG TYR A 5 0.567 1.629 4.259 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.339 0.948 3.452 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.207 2.888 4.722 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.558 1.507 3.113 1.00 0.00 C ATOM 67 CE2 TYR A 5 -1.010 3.452 4.392 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.889 2.759 3.587 1.00 0.00 C ATOM 69 OH TYR A 5 -3.102 3.318 3.257 1.00 0.00 O ATOM 0 H TYR A 5 2.466 1.650 1.729 1.00 0.00 H new ATOM 0 HA TYR A 5 3.778 0.296 3.928 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.706 0.150 5.291 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.443 1.739 5.268 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.086 -0.035 3.083 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.892 3.436 5.352 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.247 0.966 2.481 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.272 4.432 4.763 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.421 2.933 2.414 1.00 0.00 H new ATOM 79 N CYS A 6 2.355 -1.794 3.432 1.00 0.00 N ATOM 80 CA CYS A 6 1.859 -3.036 2.863 1.00 0.00 C ATOM 81 C CYS A 6 0.395 -3.258 3.228 1.00 0.00 C ATOM 82 O CYS A 6 0.066 -3.528 4.384 1.00 0.00 O ATOM 83 CB CYS A 6 2.707 -4.214 3.347 1.00 0.00 C ATOM 84 SG CYS A 6 4.457 -4.113 2.852 1.00 0.00 S ATOM 0 H CYS A 6 2.787 -1.894 4.350 1.00 0.00 H new ATOM 0 HA CYS A 6 1.933 -2.966 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.649 -4.269 4.434 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.282 -5.139 2.958 1.00 0.00 H new ATOM 89 N GLY A 7 -0.472 -3.157 2.232 1.00 0.00 N ATOM 90 CA GLY A 7 -1.886 -3.366 2.445 1.00 0.00 C ATOM 91 C GLY A 7 -2.211 -4.840 2.547 1.00 0.00 C ATOM 92 O GLY A 7 -1.726 -5.645 1.747 1.00 0.00 O ATOM 0 H GLY A 7 -0.216 -2.931 1.271 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.198 -2.858 3.357 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.450 -2.922 1.624 1.00 0.00 H new ATOM 96 N LYS A 8 -3.023 -5.198 3.529 1.00 0.00 N ATOM 97 CA LYS A 8 -3.401 -6.585 3.729 1.00 0.00 C ATOM 98 C LYS A 8 -4.547 -6.956 2.803 1.00 0.00 C ATOM 99 O LYS A 8 -5.635 -6.379 2.880 1.00 0.00 O ATOM 100 CB LYS A 8 -3.806 -6.827 5.187 1.00 0.00 C ATOM 101 CG LYS A 8 -4.141 -8.281 5.493 1.00 0.00 C ATOM 102 CD LYS A 8 -4.630 -8.461 6.922 1.00 0.00 C ATOM 103 CE LYS A 8 -5.943 -7.731 7.164 1.00 0.00 C ATOM 104 NZ LYS A 8 -6.446 -7.937 8.551 1.00 0.00 N ATOM 0 H LYS A 8 -3.432 -4.547 4.199 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.541 -7.213 3.497 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.994 -6.505 5.839 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.670 -6.206 5.423 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.907 -8.631 4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.258 -8.899 5.331 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.760 -9.523 7.131 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.874 -8.090 7.615 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.804 -6.665 6.983 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.690 -8.081 6.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.342 -7.424 8.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.603 -8.952 8.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.745 -7.580 9.231 1.00 0.00 H new ATOM 118 N GLY A 9 -4.302 -7.915 1.928 1.00 0.00 N ATOM 119 CA GLY A 9 -5.321 -8.347 1.000 1.00 0.00 C ATOM 120 C GLY A 9 -5.469 -7.419 -0.190 1.00 0.00 C ATOM 121 O GLY A 9 -5.636 -7.886 -1.319 1.00 0.00 O ATOM 0 H GLY A 9 -3.411 -8.404 1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.080 -9.349 0.645 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.275 -8.415 1.522 1.00 0.00 H new ATOM 125 N HIS A 10 -5.413 -6.108 0.059 1.00 0.00 N ATOM 126 CA HIS A 10 -5.548 -5.113 -1.004 1.00 0.00 C ATOM 127 C HIS A 10 -5.325 -3.704 -0.459 1.00 0.00 C ATOM 128 O HIS A 10 -5.716 -3.401 0.668 1.00 0.00 O ATOM 129 CB HIS A 10 -6.942 -5.190 -1.659 1.00 0.00 C ATOM 130 CG HIS A 10 -8.060 -4.649 -0.811 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.358 -5.128 0.449 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.950 -3.655 -1.050 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.382 -4.455 0.944 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.758 -3.555 0.056 1.00 0.00 N ATOM 0 H HIS A 10 -5.275 -5.712 0.989 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.789 -5.332 -1.755 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.918 -4.641 -2.600 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.158 -6.230 -1.903 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -9.012 -3.053 -1.945 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.834 -4.615 1.912 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.525 -2.892 0.172 1.00 0.00 H new ATOM 143 N CYS A 11 -4.718 -2.853 -1.271 1.00 0.00 N ATOM 144 CA CYS A 11 -4.466 -1.467 -0.891 1.00 0.00 C ATOM 145 C CYS A 11 -5.704 -0.618 -1.195 1.00 0.00 C ATOM 146 O CYS A 11 -6.714 -1.142 -1.680 1.00 0.00 O ATOM 147 CB CYS A 11 -3.257 -0.930 -1.659 1.00 0.00 C ATOM 148 SG CYS A 11 -1.753 -1.944 -1.478 1.00 0.00 S ATOM 0 H CYS A 11 -4.388 -3.098 -2.204 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.254 -1.417 0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.512 -0.863 -2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.043 0.083 -1.317 1.00 0.00 H new ATOM 153 N LYS A 12 -5.634 0.684 -0.935 1.00 0.00 N ATOM 154 CA LYS A 12 -6.763 1.564 -1.218 1.00 0.00 C ATOM 155 C LYS A 12 -6.764 1.948 -2.694 1.00 0.00 C ATOM 156 O LYS A 12 -5.703 2.151 -3.291 1.00 0.00 O ATOM 157 CB LYS A 12 -6.740 2.830 -0.349 1.00 0.00 C ATOM 158 CG LYS A 12 -6.711 2.561 1.150 1.00 0.00 C ATOM 159 CD LYS A 12 -7.304 3.719 1.951 1.00 0.00 C ATOM 160 CE LYS A 12 -6.727 5.072 1.545 1.00 0.00 C ATOM 161 NZ LYS A 12 -5.298 5.231 1.930 1.00 0.00 N ATOM 0 H LYS A 12 -4.819 1.148 -0.534 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.675 1.017 -0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.866 3.424 -0.617 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.618 3.432 -0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.267 1.649 1.365 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.683 2.390 1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.385 3.734 1.814 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.119 3.553 3.012 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.823 5.193 0.466 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.313 5.865 2.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.853 5.949 1.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.238 5.532 2.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.804 4.324 1.812 1.00 0.00 H new ATOM 175 N ARG A 13 -7.956 2.037 -3.277 1.00 0.00 N ATOM 176 CA ARG A 13 -8.111 2.388 -4.688 1.00 0.00 C ATOM 177 C ARG A 13 -7.613 3.810 -4.962 1.00 0.00 C ATOM 178 O ARG A 13 -8.381 4.772 -4.939 1.00 0.00 O ATOM 179 CB ARG A 13 -9.581 2.240 -5.108 1.00 0.00 C ATOM 180 CG ARG A 13 -9.857 2.612 -6.559 1.00 0.00 C ATOM 181 CD ARG A 13 -9.000 1.804 -7.523 1.00 0.00 C ATOM 182 NE ARG A 13 -9.234 2.173 -8.925 1.00 0.00 N ATOM 183 CZ ARG A 13 -8.932 3.365 -9.457 1.00 0.00 C ATOM 184 NH1 ARG A 13 -8.380 4.319 -8.712 1.00 0.00 N ATOM 185 NH2 ARG A 13 -9.183 3.597 -10.743 1.00 0.00 N ATOM 0 H ARG A 13 -8.837 1.870 -2.790 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.503 1.704 -5.280 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.892 1.208 -4.944 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.197 2.865 -4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.911 2.446 -6.783 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.664 3.675 -6.705 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.948 1.953 -7.282 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.210 0.743 -7.390 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.656 1.473 -9.536 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.183 4.146 -7.726 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.154 5.223 -9.127 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.604 2.869 -11.320 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.955 4.503 -11.152 1.00 0.00 H new ATOM 199 N GLY A 14 -6.320 3.931 -5.211 1.00 0.00 N ATOM 200 CA GLY A 14 -5.726 5.224 -5.474 1.00 0.00 C ATOM 201 C GLY A 14 -4.253 5.240 -5.131 1.00 0.00 C ATOM 202 O GLY A 14 -3.505 6.107 -5.589 1.00 0.00 O ATOM 0 H GLY A 14 -5.665 3.149 -5.236 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.858 5.479 -6.526 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.244 5.988 -4.894 1.00 0.00 H new ATOM 206 N GLU A 15 -3.845 4.278 -4.315 1.00 0.00 N ATOM 207 CA GLU A 15 -2.460 4.162 -3.884 1.00 0.00 C ATOM 208 C GLU A 15 -1.607 3.532 -4.979 1.00 0.00 C ATOM 209 O GLU A 15 -2.092 2.717 -5.763 1.00 0.00 O ATOM 210 CB GLU A 15 -2.391 3.332 -2.604 1.00 0.00 C ATOM 211 CG GLU A 15 -3.280 3.875 -1.503 1.00 0.00 C ATOM 212 CD GLU A 15 -3.328 2.981 -0.285 1.00 0.00 C ATOM 213 OE1 GLU A 15 -2.955 1.802 -0.387 1.00 0.00 O ATOM 214 OE2 GLU A 15 -3.781 3.458 0.775 1.00 0.00 O ATOM 0 H GLU A 15 -4.462 3.560 -3.935 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.066 5.158 -3.684 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.682 2.305 -2.826 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.360 3.302 -2.251 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.922 4.862 -1.208 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.290 4.005 -1.891 1.00 0.00 H new ATOM 221 N ARG A 16 -0.342 3.925 -5.043 1.00 0.00 N ATOM 222 CA ARG A 16 0.565 3.400 -6.053 1.00 0.00 C ATOM 223 C ARG A 16 1.189 2.088 -5.599 1.00 0.00 C ATOM 224 O ARG A 16 1.941 2.054 -4.625 1.00 0.00 O ATOM 225 CB ARG A 16 1.661 4.421 -6.370 1.00 0.00 C ATOM 226 CG ARG A 16 1.149 5.657 -7.092 1.00 0.00 C ATOM 227 CD ARG A 16 0.593 5.308 -8.466 1.00 0.00 C ATOM 228 NE ARG A 16 0.097 6.487 -9.181 1.00 0.00 N ATOM 229 CZ ARG A 16 -1.023 7.144 -8.864 1.00 0.00 C ATOM 230 NH1 ARG A 16 -1.808 6.700 -7.887 1.00 0.00 N ATOM 231 NH2 ARG A 16 -1.366 8.235 -9.543 1.00 0.00 N ATOM 0 H ARG A 16 0.078 4.604 -4.409 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.014 3.209 -6.957 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.142 4.726 -5.441 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.426 3.943 -6.982 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.372 6.134 -6.494 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.958 6.379 -7.198 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.371 4.827 -9.059 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.216 4.586 -8.355 1.00 0.00 H new ATOM 0 HE ARG A 16 0.642 6.829 -9.972 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.557 5.854 -7.375 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.662 7.205 -7.649 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.775 8.569 -10.304 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.220 8.738 -9.303 1.00 0.00 H new ATOM 245 N VAL A 17 0.874 1.021 -6.317 1.00 0.00 N ATOM 246 CA VAL A 17 1.397 -0.304 -6.011 1.00 0.00 C ATOM 247 C VAL A 17 2.869 -0.416 -6.413 1.00 0.00 C ATOM 248 O VAL A 17 3.272 0.075 -7.468 1.00 0.00 O ATOM 249 CB VAL A 17 0.568 -1.403 -6.722 1.00 0.00 C ATOM 250 CG1 VAL A 17 0.465 -1.130 -8.216 1.00 0.00 C ATOM 251 CG2 VAL A 17 1.160 -2.783 -6.472 1.00 0.00 C ATOM 0 H VAL A 17 0.252 1.047 -7.125 1.00 0.00 H new ATOM 0 HA VAL A 17 1.318 -0.451 -4.934 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.437 -1.382 -6.301 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.122 -1.917 -8.690 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.021 -0.168 -8.377 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.464 -1.110 -8.652 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.558 -3.535 -6.983 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.181 -2.815 -6.853 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.165 -2.988 -5.401 1.00 0.00 H new ATOM 261 N ARG A 18 3.667 -1.052 -5.565 1.00 0.00 N ATOM 262 CA ARG A 18 5.088 -1.223 -5.839 1.00 0.00 C ATOM 263 C ARG A 18 5.431 -2.699 -6.019 1.00 0.00 C ATOM 264 O ARG A 18 6.178 -3.064 -6.924 1.00 0.00 O ATOM 265 CB ARG A 18 5.934 -0.623 -4.715 1.00 0.00 C ATOM 266 CG ARG A 18 5.692 0.860 -4.493 1.00 0.00 C ATOM 267 CD ARG A 18 6.708 1.453 -3.529 1.00 0.00 C ATOM 268 NE ARG A 18 8.064 1.470 -4.090 1.00 0.00 N ATOM 269 CZ ARG A 18 8.457 2.281 -5.079 1.00 0.00 C ATOM 270 NH1 ARG A 18 7.622 3.190 -5.572 1.00 0.00 N ATOM 271 NH2 ARG A 18 9.696 2.194 -5.556 1.00 0.00 N ATOM 0 H ARG A 18 3.355 -1.458 -4.683 1.00 0.00 H new ATOM 0 HA ARG A 18 5.315 -0.696 -6.766 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.725 -1.159 -3.789 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.988 -0.780 -4.943 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.745 1.385 -5.447 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.686 1.011 -4.101 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.411 2.470 -3.272 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.707 0.877 -2.604 1.00 0.00 H new ATOM 0 HE ARG A 18 8.750 0.823 -3.702 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.677 3.272 -5.196 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.926 3.806 -6.326 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.345 1.510 -5.168 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.997 2.812 -6.310 1.00 0.00 H new ATOM 285 N GLY A 19 4.886 -3.541 -5.151 1.00 0.00 N ATOM 286 CA GLY A 19 5.148 -4.966 -5.232 1.00 0.00 C ATOM 287 C GLY A 19 4.632 -5.700 -4.012 1.00 0.00 C ATOM 288 O GLY A 19 3.944 -5.113 -3.187 1.00 0.00 O ATOM 0 H GLY A 19 4.266 -3.263 -4.391 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.677 -5.372 -6.127 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.220 -5.134 -5.331 1.00 0.00 H new ATOM 292 N THR A 20 4.965 -6.973 -3.892 1.00 0.00 N ATOM 293 CA THR A 20 4.527 -7.776 -2.758 1.00 0.00 C ATOM 294 C THR A 20 5.523 -7.680 -1.606 1.00 0.00 C ATOM 295 O THR A 20 6.730 -7.600 -1.832 1.00 0.00 O ATOM 296 CB THR A 20 4.359 -9.248 -3.170 1.00 0.00 C ATOM 297 OG1 THR A 20 5.481 -9.655 -3.964 1.00 0.00 O ATOM 298 CG2 THR A 20 3.071 -9.449 -3.955 1.00 0.00 C ATOM 0 H THR A 20 5.540 -7.477 -4.568 1.00 0.00 H new ATOM 0 HA THR A 20 3.565 -7.385 -2.426 1.00 0.00 H new ATOM 0 HB THR A 20 4.308 -9.857 -2.268 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.374 -10.594 -4.225 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.975 -10.498 -4.235 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.220 -9.159 -3.339 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.094 -8.834 -4.855 1.00 0.00 H new ATOM 306 N CYS A 21 5.021 -7.680 -0.376 1.00 0.00 N ATOM 307 CA CYS A 21 5.892 -7.580 0.795 1.00 0.00 C ATOM 308 C CYS A 21 5.356 -8.390 1.967 1.00 0.00 C ATOM 309 O CYS A 21 5.342 -7.931 3.107 1.00 0.00 O ATOM 310 CB CYS A 21 6.054 -6.121 1.207 1.00 0.00 C ATOM 311 SG CYS A 21 4.513 -5.155 1.112 1.00 0.00 S ATOM 0 H CYS A 21 4.026 -7.747 -0.162 1.00 0.00 H new ATOM 0 HA CYS A 21 6.863 -7.991 0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.434 -6.081 2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.804 -5.654 0.569 1.00 0.00 H new ATOM 316 N GLY A 22 4.920 -9.598 1.676 1.00 0.00 N ATOM 317 CA GLY A 22 4.391 -10.461 2.706 1.00 0.00 C ATOM 318 C GLY A 22 3.288 -11.336 2.170 1.00 0.00 C ATOM 319 O GLY A 22 2.807 -11.106 1.057 1.00 0.00 O ATOM 0 H GLY A 22 4.922 -10.001 0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.190 -11.084 3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.012 -9.857 3.531 1.00 0.00 H new ATOM 323 N ILE A 23 2.876 -12.331 2.944 1.00 0.00 N ATOM 324 CA ILE A 23 1.810 -13.218 2.510 1.00 0.00 C ATOM 325 C ILE A 23 0.511 -12.438 2.354 1.00 0.00 C ATOM 326 O ILE A 23 -0.086 -11.986 3.328 1.00 0.00 O ATOM 327 CB ILE A 23 1.600 -14.406 3.471 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.523 -13.932 4.928 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.714 -15.429 3.292 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.242 -15.043 5.919 1.00 0.00 C ATOM 0 H ILE A 23 3.260 -12.541 3.865 1.00 0.00 H new ATOM 0 HA ILE A 23 2.110 -13.632 1.547 1.00 0.00 H new ATOM 0 HB ILE A 23 0.649 -14.880 3.228 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.464 -13.450 5.194 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.743 -13.176 5.013 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.555 -16.263 3.976 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.710 -15.795 2.265 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.675 -14.962 3.507 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.202 -14.630 6.927 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.287 -15.510 5.680 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.035 -15.789 5.864 1.00 0.00 H new ATOM 342 N ARG A 24 0.109 -12.270 1.103 1.00 0.00 N ATOM 343 CA ARG A 24 -1.094 -11.527 0.745 1.00 0.00 C ATOM 344 C ARG A 24 -0.950 -10.039 1.114 1.00 0.00 C ATOM 345 O ARG A 24 -1.939 -9.336 1.333 1.00 0.00 O ATOM 346 CB ARG A 24 -2.339 -12.151 1.402 1.00 0.00 C ATOM 347 CG ARG A 24 -3.658 -11.610 0.870 1.00 0.00 C ATOM 348 CD ARG A 24 -3.745 -11.738 -0.645 1.00 0.00 C ATOM 349 NE ARG A 24 -4.900 -11.026 -1.199 1.00 0.00 N ATOM 350 CZ ARG A 24 -6.169 -11.419 -1.069 1.00 0.00 C ATOM 351 NH1 ARG A 24 -6.463 -12.557 -0.443 1.00 0.00 N ATOM 352 NH2 ARG A 24 -7.145 -10.673 -1.575 1.00 0.00 N ATOM 0 H ARG A 24 0.611 -12.648 0.300 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.224 -11.588 -0.335 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.314 -13.230 1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.295 -11.978 2.477 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.486 -12.150 1.330 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.764 -10.563 1.154 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.831 -11.348 -1.093 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.807 -12.792 -0.915 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.721 -10.168 -1.722 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.716 -13.135 -0.059 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.435 -12.850 -0.348 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.923 -9.804 -2.061 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.116 -10.969 -1.478 1.00 0.00 H new ATOM 366 N PHE A 25 0.290 -9.553 1.143 1.00 0.00 N ATOM 367 CA PHE A 25 0.548 -8.147 1.440 1.00 0.00 C ATOM 368 C PHE A 25 1.109 -7.448 0.215 1.00 0.00 C ATOM 369 O PHE A 25 1.996 -7.971 -0.471 1.00 0.00 O ATOM 370 CB PHE A 25 1.507 -7.956 2.612 1.00 0.00 C ATOM 371 CG PHE A 25 0.864 -8.072 3.967 1.00 0.00 C ATOM 372 CD1 PHE A 25 0.091 -9.170 4.302 1.00 0.00 C ATOM 373 CD2 PHE A 25 1.037 -7.071 4.911 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.497 -9.270 5.548 1.00 0.00 C ATOM 375 CE2 PHE A 25 0.453 -7.165 6.159 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.316 -8.266 6.478 1.00 0.00 C ATOM 0 H PHE A 25 1.126 -10.109 0.965 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.409 -7.707 1.723 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.304 -8.695 2.537 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.974 -6.975 2.528 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.054 -9.959 3.579 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.636 -6.206 4.667 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.098 -10.133 5.794 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.598 -6.378 6.884 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.775 -8.342 7.453 1.00 0.00 H new ATOM 386 N LEU A 26 0.581 -6.271 -0.051 1.00 0.00 N ATOM 387 CA LEU A 26 0.996 -5.485 -1.201 1.00 0.00 C ATOM 388 C LEU A 26 1.530 -4.126 -0.762 1.00 0.00 C ATOM 389 O LEU A 26 0.855 -3.386 -0.056 1.00 0.00 O ATOM 390 CB LEU A 26 -0.200 -5.307 -2.141 1.00 0.00 C ATOM 391 CG LEU A 26 0.123 -4.798 -3.544 1.00 0.00 C ATOM 392 CD1 LEU A 26 0.966 -5.814 -4.300 1.00 0.00 C ATOM 393 CD2 LEU A 26 -1.161 -4.500 -4.303 1.00 0.00 C ATOM 0 H LEU A 26 -0.143 -5.832 0.518 1.00 0.00 H new ATOM 0 HA LEU A 26 1.798 -6.008 -1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.711 -6.265 -2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.902 -4.614 -1.677 1.00 0.00 H new ATOM 0 HG LEU A 26 0.697 -3.876 -3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.186 -5.434 -5.298 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.899 -5.985 -3.763 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.418 -6.753 -4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.918 -4.138 -5.302 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.756 -5.410 -4.382 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.730 -3.739 -3.770 1.00 0.00 H new ATOM 405 N TYR A 27 2.739 -3.803 -1.185 1.00 0.00 N ATOM 406 CA TYR A 27 3.358 -2.534 -0.839 1.00 0.00 C ATOM 407 C TYR A 27 2.792 -1.439 -1.726 1.00 0.00 C ATOM 408 O TYR A 27 2.907 -1.503 -2.952 1.00 0.00 O ATOM 409 CB TYR A 27 4.876 -2.623 -1.020 1.00 0.00 C ATOM 410 CG TYR A 27 5.654 -1.572 -0.261 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.339 -1.261 1.056 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.712 -0.899 -0.857 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.056 -0.310 1.755 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.433 0.054 -0.165 1.00 0.00 C ATOM 415 CZ TYR A 27 7.101 0.345 1.141 1.00 0.00 C ATOM 416 OH TYR A 27 7.814 1.295 1.834 1.00 0.00 O ATOM 0 H TYR A 27 3.316 -4.406 -1.772 1.00 0.00 H new ATOM 0 HA TYR A 27 3.144 -2.301 0.204 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.212 -3.609 -0.699 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.110 -2.536 -2.081 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.520 -1.771 1.541 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.976 -1.125 -1.880 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.799 -0.081 2.779 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.253 0.569 -0.644 1.00 0.00 H new ATOM 0 HH TYR A 27 8.517 1.661 1.258 1.00 0.00 H new ATOM 426 N CYS A 28 2.169 -0.447 -1.113 1.00 0.00 N ATOM 427 CA CYS A 28 1.569 0.640 -1.861 1.00 0.00 C ATOM 428 C CYS A 28 1.857 1.982 -1.208 1.00 0.00 C ATOM 429 O CYS A 28 1.857 2.103 0.018 1.00 0.00 O ATOM 430 CB CYS A 28 0.054 0.439 -1.966 1.00 0.00 C ATOM 431 SG CYS A 28 -0.449 -1.107 -2.791 1.00 0.00 S ATOM 0 H CYS A 28 2.067 -0.373 -0.101 1.00 0.00 H new ATOM 0 HA CYS A 28 2.008 0.638 -2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.372 0.456 -0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.375 1.282 -2.509 1.00 0.00 H new ATOM 436 N CYS A 29 2.086 2.988 -2.038 1.00 0.00 N ATOM 437 CA CYS A 29 2.347 4.333 -1.558 1.00 0.00 C ATOM 438 C CYS A 29 1.092 5.172 -1.750 1.00 0.00 C ATOM 439 O CYS A 29 0.739 5.536 -2.878 1.00 0.00 O ATOM 440 CB CYS A 29 3.526 4.954 -2.304 1.00 0.00 C ATOM 441 SG CYS A 29 5.075 4.008 -2.146 1.00 0.00 S ATOM 0 H CYS A 29 2.096 2.895 -3.054 1.00 0.00 H new ATOM 0 HA CYS A 29 2.607 4.298 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.271 5.042 -3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.689 5.965 -1.931 1.00 0.00 H new ATOM 446 N PRO A 30 0.370 5.442 -0.662 1.00 0.00 N ATOM 447 CA PRO A 30 -0.871 6.195 -0.714 1.00 0.00 C ATOM 448 C PRO A 30 -0.694 7.700 -0.754 1.00 0.00 C ATOM 449 O PRO A 30 0.110 8.278 -0.026 1.00 0.00 O ATOM 450 CB PRO A 30 -1.579 5.788 0.566 1.00 0.00 C ATOM 451 CG PRO A 30 -0.486 5.471 1.527 1.00 0.00 C ATOM 452 CD PRO A 30 0.684 4.993 0.707 1.00 0.00 C ATOM 0 HA PRO A 30 -1.415 5.973 -1.632 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.212 6.593 0.940 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.224 4.925 0.403 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.216 6.351 2.111 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.802 4.704 2.234 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.621 5.421 1.062 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.790 3.909 0.757 1.00 0.00 H new ATOM 460 N ARG A 31 -1.504 8.323 -1.589 1.00 0.00 N ATOM 461 CA ARG A 31 -1.517 9.772 -1.722 1.00 0.00 C ATOM 462 C ARG A 31 -2.425 10.336 -0.635 1.00 0.00 C ATOM 463 O ARG A 31 -2.364 11.517 -0.285 1.00 0.00 O ATOM 464 CB ARG A 31 -2.017 10.196 -3.116 1.00 0.00 C ATOM 465 CG ARG A 31 -3.521 10.027 -3.338 1.00 0.00 C ATOM 466 CD ARG A 31 -3.941 8.562 -3.381 1.00 0.00 C ATOM 467 NE ARG A 31 -5.005 8.263 -2.417 1.00 0.00 N ATOM 468 CZ ARG A 31 -6.280 8.628 -2.554 1.00 0.00 C ATOM 469 NH1 ARG A 31 -6.695 9.238 -3.660 1.00 0.00 N ATOM 470 NH2 ARG A 31 -7.139 8.368 -1.576 1.00 0.00 N ATOM 0 H ARG A 31 -2.171 7.843 -2.194 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.505 10.161 -1.610 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.756 11.242 -3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.485 9.615 -3.869 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.063 10.534 -2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.804 10.511 -4.273 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.283 8.313 -4.386 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.077 7.932 -3.173 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.751 7.737 -1.581 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.036 9.431 -4.414 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.673 9.513 -3.755 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.821 7.894 -0.731 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.117 8.643 -1.670 1.00 0.00 H new ATOM 484 N ARG A 32 -3.273 9.443 -0.128 1.00 0.00 N ATOM 485 CA ARG A 32 -4.241 9.734 0.911 1.00 0.00 C ATOM 486 C ARG A 32 -5.093 8.487 1.098 1.00 0.00 C ATOM 487 O ARG A 32 -4.983 7.576 0.240 1.00 0.00 O ATOM 488 CB ARG A 32 -5.112 10.930 0.518 1.00 0.00 C ATOM 489 CG ARG A 32 -5.766 11.633 1.694 1.00 0.00 C ATOM 490 CD ARG A 32 -6.168 13.048 1.321 1.00 0.00 C ATOM 491 NE ARG A 32 -5.028 13.810 0.805 1.00 0.00 N ATOM 492 CZ ARG A 32 -5.095 15.072 0.379 1.00 0.00 C ATOM 493 NH1 ARG A 32 -6.251 15.728 0.409 1.00 0.00 N ATOM 494 NH2 ARG A 32 -4.003 15.674 -0.080 1.00 0.00 N ATOM 495 OXT ARG A 32 -5.854 8.406 2.072 1.00 0.00 O ATOM 0 H ARG A 32 -3.301 8.473 -0.442 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.737 9.995 1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.499 11.649 -0.026 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.889 10.590 -0.167 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.645 11.073 2.015 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.077 11.657 2.538 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.957 13.017 0.570 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.579 13.553 2.195 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.122 13.344 0.769 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.091 15.266 0.759 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.298 16.693 0.082 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.116 15.171 -0.106 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.052 16.639 -0.406 1.00 0.00 H new TER 509 ARG A 32