USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 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 -36:sc= 1.65 USER MOD Set 1.2: A 12 LYS NZ :NH3+ -125:sc= 1.87 (180deg=0.0429) USER MOD Single : A 1 GLY N :NH3+ -135:sc= 0.043 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 147:sc= -0.53 (180deg=-2.02!) USER MOD Single : A 10 HIS : no HE2:sc= 0.368 K(o=0.37,f=-3.8!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc=-0.00367 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.620 13.402 5.340 1.00 0.00 N ATOM 2 CA GLY A 1 1.918 12.095 5.417 1.00 0.00 C ATOM 3 C GLY A 1 2.183 11.260 4.187 1.00 0.00 C ATOM 4 O GLY A 1 3.255 11.371 3.602 1.00 0.00 O ATOM 0 H1 GLY A 1 3.081 13.603 6.250 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.338 13.366 4.589 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.933 14.153 5.127 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.247 11.554 6.305 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.846 12.261 5.523 1.00 0.00 H new ATOM 10 N LEU A 2 1.200 10.446 3.794 1.00 0.00 N ATOM 11 CA LEU A 2 1.312 9.587 2.609 1.00 0.00 C ATOM 12 C LEU A 2 2.469 8.596 2.743 1.00 0.00 C ATOM 13 O LEU A 2 3.238 8.392 1.806 1.00 0.00 O ATOM 14 CB LEU A 2 1.482 10.439 1.345 1.00 0.00 C ATOM 15 CG LEU A 2 0.361 11.449 1.085 1.00 0.00 C ATOM 16 CD1 LEU A 2 0.715 12.344 -0.091 1.00 0.00 C ATOM 17 CD2 LEU A 2 -0.959 10.735 0.831 1.00 0.00 C ATOM 0 H LEU A 2 0.309 10.363 4.283 1.00 0.00 H new ATOM 0 HA LEU A 2 0.389 9.012 2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.427 10.978 1.414 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.557 9.774 0.485 1.00 0.00 H new ATOM 0 HG LEU A 2 0.248 12.071 1.973 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.092 13.056 -0.262 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.636 12.885 0.128 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.856 11.734 -0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.742 11.471 0.649 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.860 10.087 -0.040 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.221 10.135 1.702 1.00 0.00 H new ATOM 29 N LEU A 3 2.577 7.977 3.910 1.00 0.00 N ATOM 30 CA LEU A 3 3.630 7.000 4.160 1.00 0.00 C ATOM 31 C LEU A 3 3.262 5.653 3.552 1.00 0.00 C ATOM 32 O LEU A 3 2.106 5.233 3.610 1.00 0.00 O ATOM 33 CB LEU A 3 3.891 6.828 5.663 1.00 0.00 C ATOM 34 CG LEU A 3 4.646 7.971 6.351 1.00 0.00 C ATOM 35 CD1 LEU A 3 3.742 9.173 6.573 1.00 0.00 C ATOM 36 CD2 LEU A 3 5.233 7.498 7.672 1.00 0.00 C ATOM 0 H LEU A 3 1.949 8.133 4.699 1.00 0.00 H new ATOM 0 HA LEU A 3 4.540 7.374 3.692 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.932 6.699 6.165 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.455 5.907 5.810 1.00 0.00 H new ATOM 0 HG LEU A 3 5.460 8.280 5.695 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.306 9.967 7.063 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.370 9.531 5.613 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.901 8.884 7.203 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.766 8.321 8.149 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.430 7.159 8.326 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.924 6.675 7.489 1.00 0.00 H new ATOM 48 N CYS A 4 4.252 4.983 2.979 1.00 0.00 N ATOM 49 CA CYS A 4 4.049 3.675 2.373 1.00 0.00 C ATOM 50 C CYS A 4 3.698 2.645 3.443 1.00 0.00 C ATOM 51 O CYS A 4 4.190 2.720 4.569 1.00 0.00 O ATOM 52 CB CYS A 4 5.307 3.243 1.619 1.00 0.00 C ATOM 53 SG CYS A 4 5.830 4.393 0.305 1.00 0.00 S ATOM 0 H CYS A 4 5.210 5.327 2.921 1.00 0.00 H new ATOM 0 HA CYS A 4 3.221 3.742 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.123 3.131 2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.132 2.262 1.178 1.00 0.00 H new ATOM 58 N TYR A 5 2.847 1.689 3.095 1.00 0.00 N ATOM 59 CA TYR A 5 2.435 0.658 4.037 1.00 0.00 C ATOM 60 C TYR A 5 2.081 -0.626 3.303 1.00 0.00 C ATOM 61 O TYR A 5 1.914 -0.623 2.084 1.00 0.00 O ATOM 62 CB TYR A 5 1.244 1.144 4.883 1.00 0.00 C ATOM 63 CG TYR A 5 0.043 1.619 4.082 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.697 0.740 3.297 1.00 0.00 C ATOM 65 CD2 TYR A 5 -0.359 2.950 4.126 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.794 1.173 2.577 1.00 0.00 C ATOM 67 CE2 TYR A 5 -1.456 3.389 3.408 1.00 0.00 C ATOM 68 CZ TYR A 5 -2.170 2.497 2.637 1.00 0.00 C ATOM 69 OH TYR A 5 -3.262 2.930 1.918 1.00 0.00 O ATOM 0 H TYR A 5 2.429 1.606 2.168 1.00 0.00 H new ATOM 0 HA TYR A 5 3.270 0.451 4.707 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.928 0.333 5.539 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.581 1.959 5.524 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.409 -0.300 3.250 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.195 3.652 4.731 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.354 0.477 1.970 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.752 4.427 3.451 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.302 2.451 1.064 1.00 0.00 H new ATOM 79 N CYS A 6 1.973 -1.717 4.043 1.00 0.00 N ATOM 80 CA CYS A 6 1.633 -2.999 3.452 1.00 0.00 C ATOM 81 C CYS A 6 0.121 -3.160 3.338 1.00 0.00 C ATOM 82 O CYS A 6 -0.570 -3.379 4.335 1.00 0.00 O ATOM 83 CB CYS A 6 2.231 -4.143 4.272 1.00 0.00 C ATOM 84 SG CYS A 6 4.052 -4.198 4.246 1.00 0.00 S ATOM 0 H CYS A 6 2.116 -1.740 5.053 1.00 0.00 H new ATOM 0 HA CYS A 6 2.057 -3.033 2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.895 -4.051 5.305 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.843 -5.089 3.894 1.00 0.00 H new ATOM 89 N GLY A 7 -0.377 -3.058 2.115 1.00 0.00 N ATOM 90 CA GLY A 7 -1.791 -3.202 1.859 1.00 0.00 C ATOM 91 C GLY A 7 -2.243 -4.640 1.998 1.00 0.00 C ATOM 92 O GLY A 7 -1.456 -5.572 1.788 1.00 0.00 O ATOM 0 H GLY A 7 0.186 -2.875 1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.352 -2.576 2.553 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.017 -2.845 0.854 1.00 0.00 H new ATOM 96 N LYS A 8 -3.502 -4.823 2.362 1.00 0.00 N ATOM 97 CA LYS A 8 -4.062 -6.152 2.537 1.00 0.00 C ATOM 98 C LYS A 8 -4.587 -6.707 1.217 1.00 0.00 C ATOM 99 O LYS A 8 -5.741 -6.479 0.854 1.00 0.00 O ATOM 100 CB LYS A 8 -5.189 -6.127 3.572 1.00 0.00 C ATOM 101 CG LYS A 8 -4.778 -5.556 4.921 1.00 0.00 C ATOM 102 CD LYS A 8 -3.640 -6.342 5.568 1.00 0.00 C ATOM 103 CE LYS A 8 -4.055 -7.756 5.961 1.00 0.00 C ATOM 104 NZ LYS A 8 -3.953 -8.718 4.826 1.00 0.00 N ATOM 0 H LYS A 8 -4.158 -4.063 2.543 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.264 -6.803 2.893 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.018 -5.539 3.177 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.559 -7.142 3.716 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.471 -4.518 4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.640 -5.555 5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.799 -6.393 4.876 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.293 -5.810 6.453 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.427 -8.100 6.782 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.081 -7.741 6.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.691 -9.657 5.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.870 -8.779 4.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.227 -8.390 4.157 1.00 0.00 H new ATOM 118 N GLY A 9 -3.740 -7.436 0.506 1.00 0.00 N ATOM 119 CA GLY A 9 -4.139 -8.022 -0.763 1.00 0.00 C ATOM 120 C GLY A 9 -4.130 -7.029 -1.909 1.00 0.00 C ATOM 121 O GLY A 9 -3.746 -7.368 -3.025 1.00 0.00 O ATOM 0 H GLY A 9 -2.779 -7.635 0.784 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.469 -8.848 -1.001 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.140 -8.442 -0.663 1.00 0.00 H new ATOM 125 N HIS A 10 -4.552 -5.802 -1.639 1.00 0.00 N ATOM 126 CA HIS A 10 -4.588 -4.764 -2.657 1.00 0.00 C ATOM 127 C HIS A 10 -4.510 -3.391 -2.008 1.00 0.00 C ATOM 128 O HIS A 10 -4.975 -3.201 -0.883 1.00 0.00 O ATOM 129 CB HIS A 10 -5.860 -4.877 -3.516 1.00 0.00 C ATOM 130 CG HIS A 10 -7.139 -4.607 -2.776 1.00 0.00 C ATOM 131 ND1 HIS A 10 -7.520 -3.349 -2.354 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.122 -5.447 -2.374 1.00 0.00 C ATOM 133 CE1 HIS A 10 -8.677 -3.428 -1.726 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.066 -4.689 -1.723 1.00 0.00 N ATOM 0 H HIS A 10 -4.875 -5.501 -0.720 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.726 -4.897 -3.310 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.783 -4.179 -4.349 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.907 -5.879 -3.943 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -6.989 -2.491 -2.505 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.158 -6.514 -2.535 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.215 -2.600 -1.288 1.00 0.00 H new ATOM 143 N CYS A 11 -3.921 -2.446 -2.717 1.00 0.00 N ATOM 144 CA CYS A 11 -3.777 -1.087 -2.221 1.00 0.00 C ATOM 145 C CYS A 11 -5.084 -0.317 -2.385 1.00 0.00 C ATOM 146 O CYS A 11 -6.074 -0.848 -2.905 1.00 0.00 O ATOM 147 CB CYS A 11 -2.663 -0.374 -2.990 1.00 0.00 C ATOM 148 SG CYS A 11 -1.120 -1.330 -3.107 1.00 0.00 S ATOM 0 H CYS A 11 -3.531 -2.596 -3.647 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.524 -1.127 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.016 -0.148 -3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.453 0.579 -2.505 1.00 0.00 H new ATOM 153 N LYS A 12 -5.072 0.937 -1.959 1.00 0.00 N ATOM 154 CA LYS A 12 -6.231 1.806 -2.074 1.00 0.00 C ATOM 155 C LYS A 12 -6.317 2.339 -3.503 1.00 0.00 C ATOM 156 O LYS A 12 -5.288 2.660 -4.107 1.00 0.00 O ATOM 157 CB LYS A 12 -6.113 2.967 -1.080 1.00 0.00 C ATOM 158 CG LYS A 12 -7.281 3.939 -1.101 1.00 0.00 C ATOM 159 CD LYS A 12 -6.949 5.247 -0.386 1.00 0.00 C ATOM 160 CE LYS A 12 -6.456 5.021 1.040 1.00 0.00 C ATOM 161 NZ LYS A 12 -4.966 4.963 1.129 1.00 0.00 N ATOM 0 H LYS A 12 -4.261 1.379 -1.526 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.136 1.244 -1.844 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.015 2.558 -0.074 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.196 3.517 -1.291 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.558 4.150 -2.134 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.147 3.476 -0.627 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.186 5.783 -0.951 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.835 5.882 -0.365 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.824 5.824 1.679 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.876 4.091 1.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.680 4.074 1.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.559 5.006 0.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.620 5.768 1.689 1.00 0.00 H new ATOM 175 N ARG A 13 -7.535 2.413 -4.039 1.00 0.00 N ATOM 176 CA ARG A 13 -7.766 2.894 -5.405 1.00 0.00 C ATOM 177 C ARG A 13 -7.352 4.362 -5.571 1.00 0.00 C ATOM 178 O ARG A 13 -8.192 5.263 -5.635 1.00 0.00 O ATOM 179 CB ARG A 13 -9.237 2.699 -5.800 1.00 0.00 C ATOM 180 CG ARG A 13 -10.231 3.305 -4.819 1.00 0.00 C ATOM 181 CD ARG A 13 -11.654 3.253 -5.357 1.00 0.00 C ATOM 182 NE ARG A 13 -12.606 3.953 -4.486 1.00 0.00 N ATOM 183 CZ ARG A 13 -12.610 5.276 -4.281 1.00 0.00 C ATOM 184 NH1 ARG A 13 -11.723 6.058 -4.894 1.00 0.00 N ATOM 185 NH2 ARG A 13 -13.512 5.818 -3.466 1.00 0.00 N ATOM 0 H ARG A 13 -8.385 2.144 -3.544 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.140 2.302 -6.073 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.399 3.140 -6.784 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.439 1.632 -5.892 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.180 2.769 -3.871 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.956 4.340 -4.615 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.680 3.698 -6.352 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.961 2.213 -5.465 1.00 0.00 H new ATOM 0 HE ARG A 13 -13.311 3.394 -4.005 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.034 5.650 -5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.733 7.065 -4.732 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.199 5.226 -2.999 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.517 6.826 -3.308 1.00 0.00 H new ATOM 199 N GLY A 14 -6.050 4.583 -5.623 1.00 0.00 N ATOM 200 CA GLY A 14 -5.506 5.914 -5.763 1.00 0.00 C ATOM 201 C GLY A 14 -3.999 5.907 -5.619 1.00 0.00 C ATOM 202 O GLY A 14 -3.294 6.660 -6.294 1.00 0.00 O ATOM 0 H GLY A 14 -5.347 3.846 -5.569 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.779 6.321 -6.737 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.943 6.569 -5.010 1.00 0.00 H new ATOM 206 N GLU A 15 -3.502 5.039 -4.743 1.00 0.00 N ATOM 207 CA GLU A 15 -2.066 4.923 -4.512 1.00 0.00 C ATOM 208 C GLU A 15 -1.421 4.012 -5.549 1.00 0.00 C ATOM 209 O GLU A 15 -2.089 3.518 -6.459 1.00 0.00 O ATOM 210 CB GLU A 15 -1.795 4.416 -3.098 1.00 0.00 C ATOM 211 CG GLU A 15 -2.641 3.227 -2.708 1.00 0.00 C ATOM 212 CD GLU A 15 -2.883 3.162 -1.221 1.00 0.00 C ATOM 213 OE1 GLU A 15 -3.260 4.196 -0.636 1.00 0.00 O ATOM 214 OE2 GLU A 15 -2.754 2.070 -0.640 1.00 0.00 O ATOM 0 H GLU A 15 -4.072 4.406 -4.182 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.620 5.912 -4.614 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.742 4.145 -3.014 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.973 5.226 -2.390 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.598 3.278 -3.228 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.149 2.311 -3.035 1.00 0.00 H new ATOM 221 N ARG A 16 -0.118 3.797 -5.427 1.00 0.00 N ATOM 222 CA ARG A 16 0.592 2.951 -6.374 1.00 0.00 C ATOM 223 C ARG A 16 1.350 1.840 -5.663 1.00 0.00 C ATOM 224 O ARG A 16 1.930 2.049 -4.594 1.00 0.00 O ATOM 225 CB ARG A 16 1.551 3.773 -7.245 1.00 0.00 C ATOM 226 CG ARG A 16 0.867 4.518 -8.388 1.00 0.00 C ATOM 227 CD ARG A 16 0.130 5.762 -7.909 1.00 0.00 C ATOM 228 NE ARG A 16 -0.649 6.390 -8.979 1.00 0.00 N ATOM 229 CZ ARG A 16 -1.823 5.928 -9.427 1.00 0.00 C ATOM 230 NH1 ARG A 16 -2.415 4.896 -8.833 1.00 0.00 N ATOM 231 NH2 ARG A 16 -2.420 6.523 -10.456 1.00 0.00 N ATOM 0 H ARG A 16 0.464 4.193 -4.689 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.156 2.495 -7.022 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.071 4.494 -6.614 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.309 3.108 -7.660 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.613 4.803 -9.130 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.163 3.850 -8.884 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.534 5.495 -7.087 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.850 6.480 -7.516 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.273 7.234 -9.411 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.975 4.449 -8.029 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.309 4.551 -9.182 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.983 7.330 -10.902 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.314 6.173 -10.799 1.00 0.00 H new ATOM 245 N VAL A 17 1.330 0.660 -6.272 1.00 0.00 N ATOM 246 CA VAL A 17 2.003 -0.513 -5.730 1.00 0.00 C ATOM 247 C VAL A 17 3.519 -0.386 -5.869 1.00 0.00 C ATOM 248 O VAL A 17 4.019 0.258 -6.794 1.00 0.00 O ATOM 249 CB VAL A 17 1.536 -1.811 -6.432 1.00 0.00 C ATOM 250 CG1 VAL A 17 0.041 -2.017 -6.243 1.00 0.00 C ATOM 251 CG2 VAL A 17 1.884 -1.789 -7.914 1.00 0.00 C ATOM 0 H VAL A 17 0.847 0.490 -7.154 1.00 0.00 H new ATOM 0 HA VAL A 17 1.739 -0.570 -4.674 1.00 0.00 H new ATOM 0 HB VAL A 17 2.063 -2.647 -5.971 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.266 -2.935 -6.744 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.184 -2.092 -5.179 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.500 -1.172 -6.670 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.544 -2.713 -8.381 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.394 -0.940 -8.390 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.964 -1.698 -8.033 1.00 0.00 H new ATOM 261 N ARG A 18 4.243 -0.991 -4.941 1.00 0.00 N ATOM 262 CA ARG A 18 5.697 -0.943 -4.960 1.00 0.00 C ATOM 263 C ARG A 18 6.294 -2.343 -4.922 1.00 0.00 C ATOM 264 O ARG A 18 7.345 -2.592 -5.506 1.00 0.00 O ATOM 265 CB ARG A 18 6.227 -0.112 -3.790 1.00 0.00 C ATOM 266 CG ARG A 18 5.898 1.365 -3.903 1.00 0.00 C ATOM 267 CD ARG A 18 6.372 1.935 -5.230 1.00 0.00 C ATOM 268 NE ARG A 18 7.816 1.783 -5.410 1.00 0.00 N ATOM 269 CZ ARG A 18 8.443 1.973 -6.570 1.00 0.00 C ATOM 270 NH1 ARG A 18 7.745 2.273 -7.662 1.00 0.00 N ATOM 271 NH2 ARG A 18 9.764 1.844 -6.643 1.00 0.00 N ATOM 0 H ARG A 18 3.848 -1.521 -4.165 1.00 0.00 H new ATOM 0 HA ARG A 18 6.000 -0.467 -5.893 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.810 -0.500 -2.860 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.309 -0.232 -3.729 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.822 1.509 -3.806 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.367 1.908 -3.083 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.851 1.434 -6.046 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.110 2.992 -5.285 1.00 0.00 H new ATOM 0 HE ARG A 18 8.375 1.516 -4.600 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.730 2.358 -7.611 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.225 2.418 -8.550 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.299 1.599 -5.810 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.242 1.990 -7.532 1.00 0.00 H new ATOM 285 N GLY A 19 5.618 -3.250 -4.235 1.00 0.00 N ATOM 286 CA GLY A 19 6.096 -4.614 -4.139 1.00 0.00 C ATOM 287 C GLY A 19 5.175 -5.468 -3.302 1.00 0.00 C ATOM 288 O GLY A 19 3.982 -5.192 -3.218 1.00 0.00 O ATOM 0 H GLY A 19 4.745 -3.066 -3.741 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.181 -5.041 -5.138 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.095 -4.620 -3.703 1.00 0.00 H new ATOM 292 N THR A 20 5.721 -6.493 -2.671 1.00 0.00 N ATOM 293 CA THR A 20 4.933 -7.382 -1.833 1.00 0.00 C ATOM 294 C THR A 20 5.583 -7.551 -0.467 1.00 0.00 C ATOM 295 O THR A 20 6.805 -7.628 -0.362 1.00 0.00 O ATOM 296 CB THR A 20 4.767 -8.764 -2.490 1.00 0.00 C ATOM 297 OG1 THR A 20 6.022 -9.199 -3.030 1.00 0.00 O ATOM 298 CG2 THR A 20 3.719 -8.725 -3.593 1.00 0.00 C ATOM 0 H THR A 20 6.711 -6.731 -2.723 1.00 0.00 H new ATOM 0 HA THR A 20 3.949 -6.928 -1.712 1.00 0.00 H new ATOM 0 HB THR A 20 4.433 -9.466 -1.726 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.912 -10.080 -3.446 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.623 -9.715 -4.039 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.760 -8.422 -3.173 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.022 -8.010 -4.358 1.00 0.00 H new ATOM 306 N CYS A 21 4.764 -7.604 0.571 1.00 0.00 N ATOM 307 CA CYS A 21 5.270 -7.763 1.928 1.00 0.00 C ATOM 308 C CYS A 21 5.207 -9.225 2.357 1.00 0.00 C ATOM 309 O CYS A 21 6.105 -9.723 3.032 1.00 0.00 O ATOM 310 CB CYS A 21 4.481 -6.891 2.905 1.00 0.00 C ATOM 311 SG CYS A 21 4.482 -5.116 2.485 1.00 0.00 S ATOM 0 H CYS A 21 3.748 -7.540 0.502 1.00 0.00 H new ATOM 0 HA CYS A 21 6.311 -7.442 1.941 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.451 -7.245 2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.896 -7.017 3.905 1.00 0.00 H new ATOM 316 N GLY A 22 4.143 -9.911 1.958 1.00 0.00 N ATOM 317 CA GLY A 22 3.992 -11.307 2.308 1.00 0.00 C ATOM 318 C GLY A 22 2.633 -11.846 1.920 1.00 0.00 C ATOM 319 O GLY A 22 1.988 -11.317 1.009 1.00 0.00 O ATOM 0 H GLY A 22 3.383 -9.524 1.398 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.768 -11.891 1.813 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.137 -11.429 3.381 1.00 0.00 H new ATOM 323 N ILE A 23 2.191 -12.889 2.613 1.00 0.00 N ATOM 324 CA ILE A 23 0.896 -13.492 2.332 1.00 0.00 C ATOM 325 C ILE A 23 -0.232 -12.494 2.554 1.00 0.00 C ATOM 326 O ILE A 23 -0.491 -12.058 3.673 1.00 0.00 O ATOM 327 CB ILE A 23 0.648 -14.760 3.179 1.00 0.00 C ATOM 328 CG1 ILE A 23 0.943 -14.499 4.662 1.00 0.00 C ATOM 329 CG2 ILE A 23 1.493 -15.915 2.656 1.00 0.00 C ATOM 330 CD1 ILE A 23 0.630 -15.673 5.566 1.00 0.00 C ATOM 0 H ILE A 23 2.709 -13.333 3.371 1.00 0.00 H new ATOM 0 HA ILE A 23 0.910 -13.787 1.283 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.404 -15.030 3.092 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.996 -14.239 4.773 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.365 -13.636 4.991 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.310 -16.803 3.261 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.226 -16.121 1.619 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.548 -15.649 2.713 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.865 -15.411 6.598 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.428 -15.921 5.487 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.228 -16.533 5.265 1.00 0.00 H new ATOM 342 N ARG A 24 -0.885 -12.125 1.456 1.00 0.00 N ATOM 343 CA ARG A 24 -1.984 -11.162 1.472 1.00 0.00 C ATOM 344 C ARG A 24 -1.499 -9.776 1.911 1.00 0.00 C ATOM 345 O ARG A 24 -2.253 -9.007 2.517 1.00 0.00 O ATOM 346 CB ARG A 24 -3.129 -11.636 2.379 1.00 0.00 C ATOM 347 CG ARG A 24 -3.801 -12.921 1.912 1.00 0.00 C ATOM 348 CD ARG A 24 -4.410 -12.766 0.523 1.00 0.00 C ATOM 349 NE ARG A 24 -5.213 -13.930 0.130 1.00 0.00 N ATOM 350 CZ ARG A 24 -4.718 -15.147 -0.126 1.00 0.00 C ATOM 351 NH1 ARG A 24 -3.407 -15.368 -0.078 1.00 0.00 N ATOM 352 NH2 ARG A 24 -5.541 -16.140 -0.447 1.00 0.00 N ATOM 0 H ARG A 24 -0.667 -12.486 0.527 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.364 -11.088 0.453 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.741 -11.787 3.387 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.879 -10.848 2.441 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.071 -13.730 1.901 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.579 -13.203 2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.035 -11.873 0.501 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.613 -12.615 -0.205 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.221 -13.802 0.046 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.770 -14.607 0.155 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.039 -16.299 -0.275 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.546 -15.973 -0.498 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.168 -17.069 -0.643 1.00 0.00 H new ATOM 366 N PHE A 25 -0.247 -9.458 1.582 1.00 0.00 N ATOM 367 CA PHE A 25 0.341 -8.160 1.911 1.00 0.00 C ATOM 368 C PHE A 25 1.210 -7.672 0.762 1.00 0.00 C ATOM 369 O PHE A 25 1.998 -8.435 0.201 1.00 0.00 O ATOM 370 CB PHE A 25 1.222 -8.211 3.163 1.00 0.00 C ATOM 371 CG PHE A 25 0.495 -8.257 4.480 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.106 -9.421 4.925 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.435 -7.129 5.283 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.753 -9.462 6.146 1.00 0.00 C ATOM 375 CE2 PHE A 25 -0.213 -7.162 6.502 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.807 -8.331 6.935 1.00 0.00 C ATOM 0 H PHE A 25 0.383 -10.087 1.084 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.496 -7.486 2.094 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.865 -9.088 3.095 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.873 -7.337 3.161 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.069 -10.309 4.311 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.901 -6.213 4.951 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.216 -10.378 6.482 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.255 -6.275 7.116 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.313 -8.360 7.889 1.00 0.00 H new ATOM 386 N LEU A 26 1.092 -6.400 0.440 1.00 0.00 N ATOM 387 CA LEU A 26 1.891 -5.807 -0.629 1.00 0.00 C ATOM 388 C LEU A 26 2.266 -4.378 -0.263 1.00 0.00 C ATOM 389 O LEU A 26 1.552 -3.724 0.483 1.00 0.00 O ATOM 390 CB LEU A 26 1.159 -5.851 -1.982 1.00 0.00 C ATOM 391 CG LEU A 26 0.024 -4.841 -2.182 1.00 0.00 C ATOM 392 CD1 LEU A 26 -0.386 -4.796 -3.645 1.00 0.00 C ATOM 393 CD2 LEU A 26 -1.177 -5.190 -1.321 1.00 0.00 C ATOM 0 H LEU A 26 0.452 -5.752 0.899 1.00 0.00 H new ATOM 0 HA LEU A 26 2.801 -6.398 -0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.894 -5.698 -2.772 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.751 -6.853 -2.116 1.00 0.00 H new ATOM 0 HG LEU A 26 0.389 -3.860 -1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.193 -4.075 -3.775 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.468 -4.498 -4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.727 -5.783 -3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.967 -4.456 -1.483 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.542 -6.181 -1.590 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.886 -5.183 -0.271 1.00 0.00 H new ATOM 405 N TYR A 27 3.394 -3.906 -0.762 1.00 0.00 N ATOM 406 CA TYR A 27 3.849 -2.560 -0.448 1.00 0.00 C ATOM 407 C TYR A 27 3.090 -1.536 -1.285 1.00 0.00 C ATOM 408 O TYR A 27 3.079 -1.616 -2.515 1.00 0.00 O ATOM 409 CB TYR A 27 5.354 -2.441 -0.693 1.00 0.00 C ATOM 410 CG TYR A 27 6.037 -1.424 0.193 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.732 -1.340 1.547 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.990 -0.554 -0.319 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.358 -0.420 2.363 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.620 0.371 0.492 1.00 0.00 C ATOM 415 CZ TYR A 27 7.301 0.434 1.831 1.00 0.00 C ATOM 416 OH TYR A 27 7.926 1.353 2.642 1.00 0.00 O ATOM 0 H TYR A 27 4.010 -4.430 -1.383 1.00 0.00 H new ATOM 0 HA TYR A 27 3.651 -2.360 0.605 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.817 -3.415 -0.536 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.523 -2.173 -1.736 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.993 -2.006 1.967 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.243 -0.601 -1.368 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.111 -0.369 3.413 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.359 1.041 0.078 1.00 0.00 H new ATOM 0 HH TYR A 27 8.563 1.877 2.113 1.00 0.00 H new ATOM 426 N CYS A 28 2.448 -0.593 -0.610 1.00 0.00 N ATOM 427 CA CYS A 28 1.667 0.437 -1.278 1.00 0.00 C ATOM 428 C CYS A 28 2.140 1.820 -0.861 1.00 0.00 C ATOM 429 O CYS A 28 2.429 2.052 0.313 1.00 0.00 O ATOM 430 CB CYS A 28 0.190 0.276 -0.918 1.00 0.00 C ATOM 431 SG CYS A 28 -0.463 -1.400 -1.194 1.00 0.00 S ATOM 0 H CYS A 28 2.454 -0.521 0.407 1.00 0.00 H new ATOM 0 HA CYS A 28 1.798 0.330 -2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.052 0.540 0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.395 0.984 -1.505 1.00 0.00 H new ATOM 436 N CYS A 29 2.211 2.740 -1.814 1.00 0.00 N ATOM 437 CA CYS A 29 2.639 4.098 -1.518 1.00 0.00 C ATOM 438 C CYS A 29 1.623 5.111 -2.034 1.00 0.00 C ATOM 439 O CYS A 29 1.403 5.228 -3.248 1.00 0.00 O ATOM 440 CB CYS A 29 4.013 4.381 -2.132 1.00 0.00 C ATOM 441 SG CYS A 29 5.375 3.408 -1.411 1.00 0.00 S ATOM 0 H CYS A 29 1.979 2.571 -2.793 1.00 0.00 H new ATOM 0 HA CYS A 29 2.712 4.195 -0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.967 4.181 -3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.238 5.441 -2.015 1.00 0.00 H new ATOM 446 N PRO A 30 0.987 5.857 -1.118 1.00 0.00 N ATOM 447 CA PRO A 30 -0.003 6.873 -1.459 1.00 0.00 C ATOM 448 C PRO A 30 0.660 8.155 -1.947 1.00 0.00 C ATOM 449 O PRO A 30 1.684 8.576 -1.409 1.00 0.00 O ATOM 450 CB PRO A 30 -0.752 7.127 -0.138 1.00 0.00 C ATOM 451 CG PRO A 30 -0.163 6.184 0.864 1.00 0.00 C ATOM 452 CD PRO A 30 1.182 5.780 0.333 1.00 0.00 C ATOM 0 HA PRO A 30 -0.659 6.549 -2.266 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.633 8.161 0.184 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.821 6.951 -0.257 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.067 6.664 1.838 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.804 5.313 1.000 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.971 6.451 0.673 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.459 4.775 0.652 1.00 0.00 H new ATOM 460 N ARG A 31 0.085 8.775 -2.963 1.00 0.00 N ATOM 461 CA ARG A 31 0.644 10.008 -3.498 1.00 0.00 C ATOM 462 C ARG A 31 -0.320 11.169 -3.324 1.00 0.00 C ATOM 463 O ARG A 31 0.076 12.331 -3.423 1.00 0.00 O ATOM 464 CB ARG A 31 1.030 9.849 -4.970 1.00 0.00 C ATOM 465 CG ARG A 31 2.261 8.978 -5.184 1.00 0.00 C ATOM 466 CD ARG A 31 3.406 9.385 -4.260 1.00 0.00 C ATOM 467 NE ARG A 31 3.686 10.825 -4.307 1.00 0.00 N ATOM 468 CZ ARG A 31 4.240 11.458 -5.344 1.00 0.00 C ATOM 469 NH1 ARG A 31 4.659 10.773 -6.405 1.00 0.00 N ATOM 470 NH2 ARG A 31 4.393 12.778 -5.309 1.00 0.00 N ATOM 0 H ARG A 31 -0.761 8.450 -3.432 1.00 0.00 H new ATOM 0 HA ARG A 31 1.549 10.228 -2.931 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.190 9.417 -5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.213 10.835 -5.398 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.004 7.934 -5.007 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.586 9.055 -6.222 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.161 9.100 -3.237 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.305 8.835 -4.538 1.00 0.00 H new ATOM 0 HE ARG A 31 3.440 11.382 -3.489 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.558 9.758 -6.429 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.081 11.263 -7.194 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.087 13.305 -4.491 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.816 13.264 -6.100 1.00 0.00 H new ATOM 484 N ARG A 32 -1.576 10.841 -3.054 1.00 0.00 N ATOM 485 CA ARG A 32 -2.617 11.831 -2.847 1.00 0.00 C ATOM 486 C ARG A 32 -3.894 11.114 -2.439 1.00 0.00 C ATOM 487 O ARG A 32 -4.936 11.785 -2.284 1.00 0.00 O ATOM 488 CB ARG A 32 -2.865 12.658 -4.114 1.00 0.00 C ATOM 489 CG ARG A 32 -3.429 11.848 -5.270 1.00 0.00 C ATOM 490 CD ARG A 32 -4.130 12.739 -6.287 1.00 0.00 C ATOM 491 NE ARG A 32 -5.111 13.636 -5.660 1.00 0.00 N ATOM 492 CZ ARG A 32 -6.167 13.227 -4.941 1.00 0.00 C ATOM 493 NH1 ARG A 32 -6.423 11.932 -4.790 1.00 0.00 N ATOM 494 NH2 ARG A 32 -6.970 14.124 -4.377 1.00 0.00 N ATOM 495 OXT ARG A 32 -3.840 9.871 -2.303 1.00 0.00 O ATOM 0 H ARG A 32 -1.900 9.877 -2.973 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.299 12.518 -2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.555 13.469 -3.879 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.927 13.118 -4.427 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.623 11.300 -5.759 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.132 11.108 -4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.387 13.332 -6.820 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.632 12.116 -7.028 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.980 14.640 -5.780 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.814 11.238 -5.223 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.229 11.632 -4.241 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.782 15.120 -4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.774 13.816 -3.830 1.00 0.00 H new TER 509 ARG A 32