USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 240 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 Single : A 1 CYS N :NH3+ -133:sc= 1.17 (180deg=0.089) USER MOD Single : A 5 HIS : no HD1:sc= -0.455 X(o=-0.46,f=-0.2) USER MOD Single : A 7 SER OG : rot -170:sc= 0.0652 USER MOD Single : A 11 GLN : amide:sc= -5.13! C(o=-5.1!,f=-4.3!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -2.96! USER MOD Single : A 23 TYR OH : rot 165:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0408 X(o=-0.041,f=0) USER MOD Single : A 32 TYR OH : rot 169:sc= -0.337 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.972 -8.497 7.398 1.00 0.00 N ATOM 2 CA CYS A 1 -2.882 -7.860 6.681 1.00 0.00 C ATOM 3 C CYS A 1 -3.479 -6.955 5.603 1.00 0.00 C ATOM 4 O CYS A 1 -4.673 -7.029 5.316 1.00 0.00 O ATOM 5 CB CYS A 1 -1.913 -8.887 6.092 1.00 0.00 C ATOM 6 SG CYS A 1 -2.611 -10.566 5.882 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.804 -8.423 8.422 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.867 -8.025 7.159 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.026 -9.500 7.127 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.293 -7.259 7.373 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.569 -8.527 5.122 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.037 -8.951 6.737 1.00 0.00 H new ATOM 11 N VAL A 2 -2.622 -6.121 5.031 1.00 0.00 N ATOM 12 CA VAL A 2 -3.051 -5.205 3.989 1.00 0.00 C ATOM 13 C VAL A 2 -2.934 -5.893 2.629 1.00 0.00 C ATOM 14 O VAL A 2 -1.909 -6.502 2.322 1.00 0.00 O ATOM 15 CB VAL A 2 -2.247 -3.905 4.072 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.330 -3.124 2.759 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.710 -3.047 5.251 1.00 0.00 C ATOM 0 H VAL A 2 -1.632 -6.061 5.270 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.098 -4.935 4.127 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.203 -4.168 4.240 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.750 -2.205 2.845 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.928 -3.732 1.948 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.371 -2.878 2.547 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.122 -2.130 5.286 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.764 -2.798 5.128 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.574 -3.601 6.180 1.00 0.00 H new ATOM 27 N ARG A 3 -3.998 -5.776 1.847 1.00 0.00 N ATOM 28 CA ARG A 3 -4.028 -6.380 0.526 1.00 0.00 C ATOM 29 C ARG A 3 -3.348 -5.464 -0.493 1.00 0.00 C ATOM 30 O ARG A 3 -3.134 -4.282 -0.224 1.00 0.00 O ATOM 31 CB ARG A 3 -5.465 -6.652 0.078 1.00 0.00 C ATOM 32 CG ARG A 3 -6.338 -7.076 1.260 1.00 0.00 C ATOM 33 CD ARG A 3 -5.630 -8.127 2.117 1.00 0.00 C ATOM 34 NE ARG A 3 -4.927 -9.097 1.248 1.00 0.00 N ATOM 35 CZ ARG A 3 -5.548 -9.996 0.471 1.00 0.00 C ATOM 36 NH1 ARG A 3 -6.887 -10.053 0.449 1.00 0.00 N ATOM 37 NH2 ARG A 3 -4.830 -10.837 -0.285 1.00 0.00 N ATOM 0 H ARG A 3 -4.846 -5.271 2.104 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.491 -7.327 0.582 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.881 -5.756 -0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.471 -7.434 -0.682 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.577 -6.205 1.870 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.283 -7.477 0.893 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.919 -7.643 2.786 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.355 -8.646 2.744 1.00 0.00 H new ATOM 0 HE ARG A 3 -3.907 -9.081 1.240 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.434 -9.412 1.024 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.359 -10.737 -0.142 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -3.811 -10.793 -0.269 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.302 -11.521 -0.876 1.00 0.00 H new ATOM 51 N LEU A 4 -3.026 -6.043 -1.639 1.00 0.00 N ATOM 52 CA LEU A 4 -2.374 -5.294 -2.699 1.00 0.00 C ATOM 53 C LEU A 4 -3.174 -4.021 -2.984 1.00 0.00 C ATOM 54 O LEU A 4 -2.595 -2.953 -3.184 1.00 0.00 O ATOM 55 CB LEU A 4 -2.166 -6.177 -3.931 1.00 0.00 C ATOM 56 CG LEU A 4 -0.805 -6.060 -4.619 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.151 -7.148 -4.130 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.958 -6.073 -6.142 1.00 0.00 C ATOM 0 H LEU A 4 -3.205 -7.023 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.377 -4.983 -2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.314 -7.216 -3.638 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.941 -5.938 -4.660 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.366 -5.100 -4.348 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.111 -7.042 -4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.294 -7.050 -3.054 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.270 -8.129 -4.352 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.024 -5.989 -6.607 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.428 -7.006 -6.453 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.580 -5.233 -6.452 1.00 0.00 H new ATOM 70 N HIS A 5 -4.490 -4.175 -2.991 1.00 0.00 N ATOM 71 CA HIS A 5 -5.373 -3.050 -3.246 1.00 0.00 C ATOM 72 C HIS A 5 -5.856 -2.464 -1.918 1.00 0.00 C ATOM 73 O HIS A 5 -7.047 -2.215 -1.743 1.00 0.00 O ATOM 74 CB HIS A 5 -6.523 -3.462 -4.166 1.00 0.00 C ATOM 75 CG HIS A 5 -6.846 -2.451 -5.240 1.00 0.00 C ATOM 76 ND1 HIS A 5 -8.115 -2.294 -5.767 1.00 0.00 N ATOM 77 CD2 HIS A 5 -6.049 -1.546 -5.878 1.00 0.00 C ATOM 78 CE1 HIS A 5 -8.073 -1.337 -6.681 1.00 0.00 C ATOM 79 NE2 HIS A 5 -6.791 -0.874 -6.750 1.00 0.00 N ATOM 0 H HIS A 5 -4.966 -5.062 -2.824 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.827 -2.266 -3.771 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.273 -4.412 -4.639 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.414 -3.632 -3.562 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.993 -1.401 -5.703 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.907 -0.984 -7.269 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.458 -0.135 -7.369 1.00 0.00 H new ATOM 88 N GLU A 6 -4.906 -2.264 -1.016 1.00 0.00 N ATOM 89 CA GLU A 6 -5.220 -1.712 0.290 1.00 0.00 C ATOM 90 C GLU A 6 -4.138 -0.721 0.722 1.00 0.00 C ATOM 91 O GLU A 6 -3.020 -1.120 1.046 1.00 0.00 O ATOM 92 CB GLU A 6 -5.391 -2.823 1.328 1.00 0.00 C ATOM 93 CG GLU A 6 -6.790 -3.439 1.246 1.00 0.00 C ATOM 94 CD GLU A 6 -7.217 -4.011 2.600 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.316 -4.201 3.446 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.434 -4.245 2.758 1.00 0.00 O ATOM 0 H GLU A 6 -3.919 -2.474 -1.164 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.167 -1.177 0.218 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.639 -3.596 1.166 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.225 -2.421 2.327 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.506 -2.683 0.924 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.800 -4.228 0.494 1.00 0.00 H new ATOM 103 N SER A 7 -4.506 0.552 0.712 1.00 0.00 N ATOM 104 CA SER A 7 -3.581 1.603 1.099 1.00 0.00 C ATOM 105 C SER A 7 -2.816 1.189 2.357 1.00 0.00 C ATOM 106 O SER A 7 -3.300 0.378 3.144 1.00 0.00 O ATOM 107 CB SER A 7 -4.315 2.924 1.333 1.00 0.00 C ATOM 108 OG SER A 7 -3.788 3.637 2.450 1.00 0.00 O ATOM 0 H SER A 7 -5.433 0.879 0.442 1.00 0.00 H new ATOM 0 HA SER A 7 -2.873 1.753 0.284 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.240 3.544 0.439 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.374 2.726 1.496 1.00 0.00 H new ATOM 0 HG SER A 7 -4.377 4.391 2.664 1.00 0.00 H new ATOM 114 N CYS A 8 -1.633 1.767 2.509 1.00 0.00 N ATOM 115 CA CYS A 8 -0.797 1.468 3.658 1.00 0.00 C ATOM 116 C CYS A 8 -0.600 2.758 4.457 1.00 0.00 C ATOM 117 O CYS A 8 0.024 2.748 5.517 1.00 0.00 O ATOM 118 CB CYS A 8 0.539 0.847 3.240 1.00 0.00 C ATOM 119 SG CYS A 8 0.955 1.044 1.470 1.00 0.00 S ATOM 0 H CYS A 8 -1.234 2.441 1.855 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.289 0.724 4.285 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.334 1.293 3.838 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.520 -0.216 3.478 1.00 0.00 H new ATOM 124 N LEU A 9 -1.146 3.840 3.918 1.00 0.00 N ATOM 125 CA LEU A 9 -1.038 5.135 4.568 1.00 0.00 C ATOM 126 C LEU A 9 -1.207 4.959 6.078 1.00 0.00 C ATOM 127 O LEU A 9 -2.295 4.634 6.552 1.00 0.00 O ATOM 128 CB LEU A 9 -2.026 6.126 3.952 1.00 0.00 C ATOM 129 CG LEU A 9 -1.600 6.760 2.625 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.723 7.619 2.043 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.299 7.549 2.787 1.00 0.00 C ATOM 0 H LEU A 9 -1.664 3.845 3.039 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.048 5.562 4.405 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.976 5.614 3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.206 6.924 4.672 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.404 5.960 1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.395 8.058 1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.602 6.999 1.868 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.974 8.414 2.745 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.019 7.989 1.830 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.443 8.341 3.522 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.493 6.880 3.124 1.00 0.00 H new ATOM 143 N GLY A 10 -0.115 5.180 6.794 1.00 0.00 N ATOM 144 CA GLY A 10 -0.127 5.050 8.241 1.00 0.00 C ATOM 145 C GLY A 10 -0.827 3.759 8.669 1.00 0.00 C ATOM 146 O GLY A 10 -1.628 3.762 9.603 1.00 0.00 O ATOM 0 H GLY A 10 0.786 5.449 6.398 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.895 5.056 8.619 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.635 5.907 8.683 1.00 0.00 H new ATOM 150 N GLN A 11 -0.502 2.684 7.964 1.00 0.00 N ATOM 151 CA GLN A 11 -1.091 1.389 8.260 1.00 0.00 C ATOM 152 C GLN A 11 -0.475 0.804 9.532 1.00 0.00 C ATOM 153 O GLN A 11 0.465 1.371 10.088 1.00 0.00 O ATOM 154 CB GLN A 11 -0.924 0.430 7.079 1.00 0.00 C ATOM 155 CG GLN A 11 0.537 0.353 6.637 1.00 0.00 C ATOM 156 CD GLN A 11 1.082 -1.069 6.789 1.00 0.00 C ATOM 157 OE1 GLN A 11 1.233 -1.809 5.830 1.00 0.00 O ATOM 158 NE2 GLN A 11 1.366 -1.409 8.043 1.00 0.00 N ATOM 0 H GLN A 11 0.161 2.684 7.189 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.159 1.526 8.427 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.275 -0.563 7.360 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.543 0.763 6.246 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.623 0.670 5.598 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.137 1.042 7.231 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.216 -0.741 8.799 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.734 -2.338 8.249 1.00 0.00 H new ATOM 167 N GLN A 12 -1.031 -0.322 9.956 1.00 0.00 N ATOM 168 CA GLN A 12 -0.548 -0.989 11.155 1.00 0.00 C ATOM 169 C GLN A 12 -0.380 -2.487 10.895 1.00 0.00 C ATOM 170 O GLN A 12 0.048 -3.230 11.778 1.00 0.00 O ATOM 171 CB GLN A 12 -1.486 -0.739 12.337 1.00 0.00 C ATOM 172 CG GLN A 12 -0.734 -0.101 13.507 1.00 0.00 C ATOM 173 CD GLN A 12 -1.641 0.034 14.732 1.00 0.00 C ATOM 174 OE1 GLN A 12 -1.548 -0.718 15.690 1.00 0.00 O ATOM 175 NE2 GLN A 12 -2.519 1.028 14.649 1.00 0.00 N ATOM 0 H GLN A 12 -1.810 -0.789 9.492 1.00 0.00 H new ATOM 0 HA GLN A 12 0.426 -0.573 11.413 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.303 -0.088 12.026 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.933 -1.680 12.657 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.136 -0.707 13.759 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.364 0.881 13.214 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.543 1.619 13.818 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.169 1.200 15.416 1.00 0.00 H new ATOM 184 N VAL A 13 -0.726 -2.887 9.680 1.00 0.00 N ATOM 185 CA VAL A 13 -0.619 -4.285 9.293 1.00 0.00 C ATOM 186 C VAL A 13 0.274 -4.399 8.055 1.00 0.00 C ATOM 187 O VAL A 13 0.314 -3.489 7.229 1.00 0.00 O ATOM 188 CB VAL A 13 -2.012 -4.877 9.081 1.00 0.00 C ATOM 189 CG1 VAL A 13 -2.386 -5.823 10.225 1.00 0.00 C ATOM 190 CG2 VAL A 13 -3.060 -3.773 8.918 1.00 0.00 C ATOM 0 H VAL A 13 -1.081 -2.268 8.951 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.151 -4.867 10.087 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.991 -5.457 8.159 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.382 -6.230 10.049 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.664 -6.638 10.274 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.379 -5.275 11.167 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.042 -4.222 8.769 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.077 -3.153 9.814 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.808 -3.157 8.055 1.00 0.00 H new ATOM 200 N PRO A 14 0.986 -5.554 7.966 1.00 0.00 N ATOM 201 CA PRO A 14 1.875 -5.800 6.843 1.00 0.00 C ATOM 202 C PRO A 14 1.082 -6.150 5.582 1.00 0.00 C ATOM 203 O PRO A 14 -0.133 -6.329 5.639 1.00 0.00 O ATOM 204 CB PRO A 14 2.788 -6.926 7.304 1.00 0.00 C ATOM 205 CG PRO A 14 2.081 -7.582 8.479 1.00 0.00 C ATOM 206 CD PRO A 14 0.964 -6.653 8.928 1.00 0.00 C ATOM 0 HA PRO A 14 2.457 -4.921 6.566 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.959 -7.643 6.501 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.764 -6.541 7.601 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.677 -8.552 8.189 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.781 -7.760 9.295 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.000 -7.162 8.925 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.132 -6.294 9.943 1.00 0.00 H new ATOM 214 N CYS A 15 1.805 -6.238 4.474 1.00 0.00 N ATOM 215 CA CYS A 15 1.185 -6.563 3.202 1.00 0.00 C ATOM 216 C CYS A 15 0.850 -8.056 3.198 1.00 0.00 C ATOM 217 O CYS A 15 1.749 -8.896 3.228 1.00 0.00 O ATOM 218 CB CYS A 15 2.077 -6.174 2.021 1.00 0.00 C ATOM 219 SG CYS A 15 2.053 -4.394 1.595 1.00 0.00 S ATOM 0 H CYS A 15 2.813 -6.090 4.432 1.00 0.00 H new ATOM 0 HA CYS A 15 0.268 -5.986 3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.103 -6.465 2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.768 -6.747 1.146 1.00 0.00 H new ATOM 224 N CYS A 16 -0.442 -8.341 3.159 1.00 0.00 N ATOM 225 CA CYS A 16 -0.905 -9.720 3.149 1.00 0.00 C ATOM 226 C CYS A 16 -0.074 -10.499 2.130 1.00 0.00 C ATOM 227 O CYS A 16 0.114 -11.706 2.268 1.00 0.00 O ATOM 228 CB CYS A 16 -2.404 -9.810 2.855 1.00 0.00 C ATOM 229 SG CYS A 16 -3.370 -10.768 4.079 1.00 0.00 S ATOM 0 H CYS A 16 -1.184 -7.642 3.134 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.769 -10.160 4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.811 -8.800 2.802 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.541 -10.261 1.872 1.00 0.00 H new ATOM 234 N ASP A 17 0.404 -9.775 1.126 1.00 0.00 N ATOM 235 CA ASP A 17 1.211 -10.385 0.082 1.00 0.00 C ATOM 236 C ASP A 17 2.691 -10.140 0.381 1.00 0.00 C ATOM 237 O ASP A 17 3.088 -9.017 0.693 1.00 0.00 O ATOM 238 CB ASP A 17 0.896 -9.773 -1.284 1.00 0.00 C ATOM 239 CG ASP A 17 -0.204 -10.485 -2.074 1.00 0.00 C ATOM 240 OD1 ASP A 17 -0.066 -11.713 -2.257 1.00 0.00 O ATOM 241 OD2 ASP A 17 -1.159 -9.785 -2.475 1.00 0.00 O ATOM 0 H ASP A 17 0.248 -8.773 1.014 1.00 0.00 H new ATOM 0 HA ASP A 17 0.986 -11.451 0.060 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.604 -8.733 -1.141 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.807 -9.769 -1.882 1.00 0.00 H new ATOM 246 N PRO A 18 3.488 -11.237 0.273 1.00 0.00 N ATOM 247 CA PRO A 18 4.916 -11.151 0.526 1.00 0.00 C ATOM 248 C PRO A 18 5.640 -10.467 -0.635 1.00 0.00 C ATOM 249 O PRO A 18 6.664 -9.817 -0.435 1.00 0.00 O ATOM 250 CB PRO A 18 5.364 -12.589 0.741 1.00 0.00 C ATOM 251 CG PRO A 18 4.270 -13.458 0.143 1.00 0.00 C ATOM 252 CD PRO A 18 3.053 -12.581 -0.095 1.00 0.00 C ATOM 0 HA PRO A 18 5.152 -10.539 1.396 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.322 -12.777 0.255 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.497 -12.803 1.802 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.607 -13.905 -0.792 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.023 -14.278 0.817 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.732 -12.622 -1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.207 -12.904 0.512 1.00 0.00 H new ATOM 260 N ALA A 19 5.079 -10.638 -1.823 1.00 0.00 N ATOM 261 CA ALA A 19 5.659 -10.045 -3.016 1.00 0.00 C ATOM 262 C ALA A 19 5.031 -8.670 -3.253 1.00 0.00 C ATOM 263 O ALA A 19 4.985 -8.191 -4.385 1.00 0.00 O ATOM 264 CB ALA A 19 5.460 -10.989 -4.204 1.00 0.00 C ATOM 0 H ALA A 19 4.229 -11.178 -1.985 1.00 0.00 H new ATOM 0 HA ALA A 19 6.732 -9.901 -2.890 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.895 -10.544 -5.099 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.949 -11.941 -3.998 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.394 -11.155 -4.362 1.00 0.00 H new ATOM 270 N ALA A 20 4.565 -8.072 -2.166 1.00 0.00 N ATOM 271 CA ALA A 20 3.942 -6.762 -2.242 1.00 0.00 C ATOM 272 C ALA A 20 4.989 -5.687 -1.943 1.00 0.00 C ATOM 273 O ALA A 20 6.021 -5.972 -1.336 1.00 0.00 O ATOM 274 CB ALA A 20 2.756 -6.703 -1.277 1.00 0.00 C ATOM 0 H ALA A 20 4.607 -8.471 -1.228 1.00 0.00 H new ATOM 0 HA ALA A 20 3.556 -6.579 -3.245 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.289 -5.720 -1.334 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.028 -7.467 -1.548 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.105 -6.880 -0.260 1.00 0.00 H new ATOM 280 N THR A 21 4.688 -4.473 -2.383 1.00 0.00 N ATOM 281 CA THR A 21 5.591 -3.355 -2.171 1.00 0.00 C ATOM 282 C THR A 21 4.798 -2.064 -1.954 1.00 0.00 C ATOM 283 O THR A 21 4.484 -1.357 -2.910 1.00 0.00 O ATOM 284 CB THR A 21 6.549 -3.287 -3.362 1.00 0.00 C ATOM 285 OG1 THR A 21 5.969 -4.166 -4.324 1.00 0.00 O ATOM 286 CG2 THR A 21 7.910 -3.916 -3.055 1.00 0.00 C ATOM 0 H THR A 21 3.831 -4.240 -2.885 1.00 0.00 H new ATOM 0 HA THR A 21 6.184 -3.492 -1.267 1.00 0.00 H new ATOM 0 HB THR A 21 6.688 -2.247 -3.658 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.526 -4.181 -5.131 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.552 -3.841 -3.933 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.374 -3.390 -2.221 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.775 -4.965 -2.792 1.00 0.00 H new ATOM 294 N CYS A 22 4.497 -1.796 -0.692 1.00 0.00 N ATOM 295 CA CYS A 22 3.747 -0.604 -0.339 1.00 0.00 C ATOM 296 C CYS A 22 4.365 0.587 -1.075 1.00 0.00 C ATOM 297 O CYS A 22 5.268 1.242 -0.557 1.00 0.00 O ATOM 298 CB CYS A 22 3.715 -0.384 1.175 1.00 0.00 C ATOM 299 SG CYS A 22 3.057 1.241 1.702 1.00 0.00 S ATOM 0 H CYS A 22 4.759 -2.385 0.099 1.00 0.00 H new ATOM 0 HA CYS A 22 2.708 -0.721 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.111 -1.169 1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.727 -0.494 1.565 1.00 0.00 H new ATOM 304 N TYR A 23 3.851 0.833 -2.271 1.00 0.00 N ATOM 305 CA TYR A 23 4.340 1.934 -3.083 1.00 0.00 C ATOM 306 C TYR A 23 3.355 3.105 -3.071 1.00 0.00 C ATOM 307 O TYR A 23 2.143 2.900 -3.020 1.00 0.00 O ATOM 308 CB TYR A 23 4.450 1.390 -4.509 1.00 0.00 C ATOM 309 CG TYR A 23 5.330 2.234 -5.432 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.482 2.817 -4.942 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.974 2.413 -6.753 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.312 3.610 -5.812 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.804 3.208 -7.621 1.00 0.00 C ATOM 314 CZ TYR A 23 6.933 3.766 -7.108 1.00 0.00 C ATOM 315 OH TYR A 23 7.716 4.516 -7.929 1.00 0.00 O ATOM 0 H TYR A 23 3.101 0.289 -2.697 1.00 0.00 H new ATOM 0 HA TYR A 23 5.293 2.299 -2.700 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.850 0.377 -4.470 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.451 1.322 -4.939 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.760 2.679 -3.908 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.073 1.957 -7.136 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.216 4.071 -5.442 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.536 3.358 -8.656 1.00 0.00 H new ATOM 0 HH TYR A 23 7.465 4.351 -8.862 1.00 0.00 H new ATOM 325 N CYS A 24 3.913 4.306 -3.118 1.00 0.00 N ATOM 326 CA CYS A 24 3.099 5.510 -3.111 1.00 0.00 C ATOM 327 C CYS A 24 3.442 6.327 -4.360 1.00 0.00 C ATOM 328 O CYS A 24 4.610 6.604 -4.623 1.00 0.00 O ATOM 329 CB CYS A 24 3.295 6.318 -1.828 1.00 0.00 C ATOM 330 SG CYS A 24 3.987 5.373 -0.422 1.00 0.00 S ATOM 0 H CYS A 24 4.919 4.471 -3.161 1.00 0.00 H new ATOM 0 HA CYS A 24 2.043 5.240 -3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.955 7.158 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.334 6.736 -1.528 1.00 0.00 H new ATOM 335 N ARG A 25 2.401 6.689 -5.094 1.00 0.00 N ATOM 336 CA ARG A 25 2.576 7.469 -6.308 1.00 0.00 C ATOM 337 C ARG A 25 3.141 8.851 -5.974 1.00 0.00 C ATOM 338 O ARG A 25 3.923 9.408 -6.742 1.00 0.00 O ATOM 339 CB ARG A 25 1.249 7.634 -7.053 1.00 0.00 C ATOM 340 CG ARG A 25 1.392 7.231 -8.523 1.00 0.00 C ATOM 341 CD ARG A 25 2.654 7.839 -9.137 1.00 0.00 C ATOM 342 NE ARG A 25 3.734 6.828 -9.178 1.00 0.00 N ATOM 343 CZ ARG A 25 4.785 6.883 -10.009 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.901 7.901 -10.873 1.00 0.00 N ATOM 345 NH2 ARG A 25 5.717 5.923 -9.975 1.00 0.00 N ATOM 0 H ARG A 25 1.433 6.457 -4.872 1.00 0.00 H new ATOM 0 HA ARG A 25 3.275 6.932 -6.949 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.482 7.022 -6.577 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.917 8.670 -6.987 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.431 6.145 -8.604 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.516 7.561 -9.081 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.442 8.198 -10.144 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.974 8.701 -8.552 1.00 0.00 H new ATOM 0 HE ARG A 25 3.675 6.040 -8.533 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.190 8.632 -10.898 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.700 7.944 -11.506 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.628 5.149 -9.317 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.516 5.965 -10.607 1.00 0.00 H new ATOM 359 N PHE A 26 2.722 9.365 -4.826 1.00 0.00 N ATOM 360 CA PHE A 26 3.176 10.671 -4.380 1.00 0.00 C ATOM 361 C PHE A 26 3.941 10.563 -3.059 1.00 0.00 C ATOM 362 O PHE A 26 4.312 9.470 -2.639 1.00 0.00 O ATOM 363 CB PHE A 26 1.930 11.530 -4.167 1.00 0.00 C ATOM 364 CG PHE A 26 1.892 12.797 -5.025 1.00 0.00 C ATOM 365 CD1 PHE A 26 1.842 12.697 -6.381 1.00 0.00 C ATOM 366 CD2 PHE A 26 1.909 14.020 -4.433 1.00 0.00 C ATOM 367 CE1 PHE A 26 1.807 13.873 -7.178 1.00 0.00 C ATOM 368 CE2 PHE A 26 1.874 15.195 -5.229 1.00 0.00 C ATOM 369 CZ PHE A 26 1.824 15.097 -6.585 1.00 0.00 C ATOM 0 H PHE A 26 2.073 8.900 -4.192 1.00 0.00 H new ATOM 0 HA PHE A 26 3.846 11.106 -5.122 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.046 10.930 -4.384 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.872 11.814 -3.116 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.829 11.725 -6.851 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.949 14.098 -3.357 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.767 13.795 -8.254 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.887 16.167 -4.758 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.798 15.991 -7.191 1.00 0.00 H new ATOM 379 N PHE A 27 4.151 11.716 -2.439 1.00 0.00 N ATOM 380 CA PHE A 27 4.864 11.766 -1.174 1.00 0.00 C ATOM 381 C PHE A 27 3.942 11.394 -0.011 1.00 0.00 C ATOM 382 O PHE A 27 4.309 10.589 0.844 1.00 0.00 O ATOM 383 CB PHE A 27 5.343 13.206 -0.988 1.00 0.00 C ATOM 384 CG PHE A 27 6.836 13.330 -0.678 1.00 0.00 C ATOM 385 CD1 PHE A 27 7.757 12.921 -1.592 1.00 0.00 C ATOM 386 CD2 PHE A 27 7.244 13.849 0.512 1.00 0.00 C ATOM 387 CE1 PHE A 27 9.143 13.036 -1.304 1.00 0.00 C ATOM 388 CE2 PHE A 27 8.629 13.964 0.799 1.00 0.00 C ATOM 389 CZ PHE A 27 9.550 13.554 -0.115 1.00 0.00 C ATOM 0 H PHE A 27 3.840 12.622 -2.789 1.00 0.00 H new ATOM 0 HA PHE A 27 5.694 11.059 -1.186 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.122 13.771 -1.893 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.775 13.665 -0.179 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.434 12.509 -2.537 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.513 14.173 1.238 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.874 12.712 -2.030 1.00 0.00 H new ATOM 0 HE2 PHE A 27 8.952 14.377 1.743 1.00 0.00 H new ATOM 0 HZ PHE A 27 10.604 13.640 0.104 1.00 0.00 H new ATOM 399 N ASN A 28 2.762 11.997 -0.016 1.00 0.00 N ATOM 400 CA ASN A 28 1.785 11.739 1.028 1.00 0.00 C ATOM 401 C ASN A 28 0.378 11.805 0.431 1.00 0.00 C ATOM 402 O ASN A 28 -0.351 12.769 0.660 1.00 0.00 O ATOM 403 CB ASN A 28 1.878 12.784 2.140 1.00 0.00 C ATOM 404 CG ASN A 28 1.533 12.172 3.499 1.00 0.00 C ATOM 405 OD1 ASN A 28 0.494 12.432 4.082 1.00 0.00 O ATOM 406 ND2 ASN A 28 2.463 11.344 3.969 1.00 0.00 N ATOM 0 H ASN A 28 2.461 12.664 -0.727 1.00 0.00 H new ATOM 0 HA ASN A 28 1.988 10.752 1.444 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.885 13.200 2.170 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.199 13.609 1.926 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.328 10.883 4.869 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.311 11.170 3.429 1.00 0.00 H new ATOM 413 N ALA A 29 0.039 10.770 -0.323 1.00 0.00 N ATOM 414 CA ALA A 29 -1.268 10.700 -0.953 1.00 0.00 C ATOM 415 C ALA A 29 -1.625 9.235 -1.213 1.00 0.00 C ATOM 416 O ALA A 29 -2.140 8.551 -0.330 1.00 0.00 O ATOM 417 CB ALA A 29 -1.261 11.535 -2.236 1.00 0.00 C ATOM 0 H ALA A 29 0.647 9.973 -0.512 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.034 11.115 -0.298 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.241 11.483 -2.709 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.030 12.572 -1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.507 11.145 -2.920 1.00 0.00 H new ATOM 423 N PHE A 30 -1.338 8.795 -2.430 1.00 0.00 N ATOM 424 CA PHE A 30 -1.623 7.425 -2.817 1.00 0.00 C ATOM 425 C PHE A 30 -0.491 6.488 -2.391 1.00 0.00 C ATOM 426 O PHE A 30 0.629 6.595 -2.887 1.00 0.00 O ATOM 427 CB PHE A 30 -1.737 7.405 -4.344 1.00 0.00 C ATOM 428 CG PHE A 30 -3.066 7.945 -4.875 1.00 0.00 C ATOM 429 CD1 PHE A 30 -4.237 7.538 -4.317 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.076 8.833 -5.906 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.472 8.039 -4.811 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.310 9.334 -6.399 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.481 8.926 -5.841 1.00 0.00 C ATOM 0 H PHE A 30 -0.911 9.364 -3.161 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.540 7.086 -2.336 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.923 7.993 -4.767 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.606 6.381 -4.695 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -4.229 6.834 -3.498 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.146 9.157 -6.349 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.402 7.715 -4.368 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.318 10.039 -7.217 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.419 9.307 -6.217 1.00 0.00 H new ATOM 443 N CYS A 31 -0.823 5.590 -1.475 1.00 0.00 N ATOM 444 CA CYS A 31 0.150 4.634 -0.976 1.00 0.00 C ATOM 445 C CYS A 31 -0.582 3.337 -0.627 1.00 0.00 C ATOM 446 O CYS A 31 -1.409 3.314 0.283 1.00 0.00 O ATOM 447 CB CYS A 31 0.928 5.190 0.220 1.00 0.00 C ATOM 448 SG CYS A 31 2.556 4.407 0.509 1.00 0.00 S ATOM 0 H CYS A 31 -1.753 5.505 -1.065 1.00 0.00 H new ATOM 0 HA CYS A 31 0.893 4.433 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.076 6.260 0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.320 5.073 1.117 1.00 0.00 H new ATOM 453 N TYR A 32 -0.252 2.291 -1.369 1.00 0.00 N ATOM 454 CA TYR A 32 -0.870 0.994 -1.150 1.00 0.00 C ATOM 455 C TYR A 32 0.115 -0.140 -1.449 1.00 0.00 C ATOM 456 O TYR A 32 1.203 0.100 -1.971 1.00 0.00 O ATOM 457 CB TYR A 32 -2.038 0.912 -2.134 1.00 0.00 C ATOM 458 CG TYR A 32 -1.967 1.931 -3.271 1.00 0.00 C ATOM 459 CD1 TYR A 32 -1.100 1.730 -4.325 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.771 3.053 -3.244 1.00 0.00 C ATOM 461 CE1 TYR A 32 -1.033 2.690 -5.397 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.705 4.013 -4.313 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.838 3.785 -5.338 1.00 0.00 C ATOM 464 OH TYR A 32 -1.775 4.691 -6.349 1.00 0.00 O ATOM 0 H TYR A 32 0.435 2.315 -2.122 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.189 0.891 -0.113 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.071 -0.091 -2.560 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.970 1.057 -1.588 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.471 0.852 -4.347 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.450 3.210 -2.419 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.359 2.544 -6.228 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.329 4.895 -4.303 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.520 5.323 -6.269 1.00 0.00 H new ATOM 474 N CYS A 33 -0.303 -1.348 -1.104 1.00 0.00 N ATOM 475 CA CYS A 33 0.528 -2.519 -1.330 1.00 0.00 C ATOM 476 C CYS A 33 0.679 -2.719 -2.840 1.00 0.00 C ATOM 477 O CYS A 33 -0.270 -3.109 -3.516 1.00 0.00 O ATOM 478 CB CYS A 33 -0.047 -3.760 -0.646 1.00 0.00 C ATOM 479 SG CYS A 33 0.224 -3.835 1.162 1.00 0.00 S ATOM 0 H CYS A 33 -1.205 -1.542 -0.670 1.00 0.00 H new ATOM 0 HA CYS A 33 1.511 -2.361 -0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.119 -3.801 -0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.394 -4.646 -1.102 1.00 0.00 H new ATOM 484 N ARG A 34 1.880 -2.440 -3.324 1.00 0.00 N ATOM 485 CA ARG A 34 2.168 -2.584 -4.740 1.00 0.00 C ATOM 486 C ARG A 34 3.536 -3.240 -4.941 1.00 0.00 C ATOM 487 O ARG A 34 3.657 -4.463 -4.874 1.00 0.00 O ATOM 488 CB ARG A 34 2.154 -1.226 -5.446 1.00 0.00 C ATOM 489 CG ARG A 34 1.332 -1.287 -6.735 1.00 0.00 C ATOM 490 CD ARG A 34 2.143 -1.907 -7.874 1.00 0.00 C ATOM 491 NE ARG A 34 1.287 -2.817 -8.667 1.00 0.00 N ATOM 492 CZ ARG A 34 1.050 -4.096 -8.345 1.00 0.00 C ATOM 493 NH1 ARG A 34 1.601 -4.623 -7.244 1.00 0.00 N ATOM 494 NH2 ARG A 34 0.258 -4.848 -9.124 1.00 0.00 N ATOM 0 H ARG A 34 2.665 -2.115 -2.760 1.00 0.00 H new ATOM 0 HA ARG A 34 1.392 -3.215 -5.173 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.737 -0.470 -4.780 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.175 -0.921 -5.676 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.428 -1.873 -6.567 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.014 -0.283 -7.015 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.545 -1.122 -8.515 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.994 -2.455 -7.469 1.00 0.00 H new ATOM 0 HE ARG A 34 0.850 -2.448 -9.511 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.201 -4.051 -6.650 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.420 -5.597 -6.999 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.164 -4.446 -9.961 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.078 -5.822 -8.879 1.00 0.00 H new