USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 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+ -146:sc= 0.385 (180deg=0.0205) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 7 SER OG : rot -150:sc= 0.262 USER MOD Single : A 11 GLN :FLIP amide:sc= -4.42! C(o=-5.5!,f=-4.4!) USER MOD Single : A 12 GLN : amide:sc= -0.235 X(o=-0.24,f=-0.044) USER MOD Single : A 21 THR OG1 : rot 180:sc= -2.17! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.176 K(o=-0.18,f=-2.1!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.455 -8.078 8.238 1.00 0.00 N ATOM 2 CA CYS A 1 -2.583 -7.668 7.151 1.00 0.00 C ATOM 3 C CYS A 1 -3.364 -6.718 6.241 1.00 0.00 C ATOM 4 O CYS A 1 -4.472 -6.300 6.577 1.00 0.00 O ATOM 5 CB CYS A 1 -2.034 -8.871 6.383 1.00 0.00 C ATOM 6 SG CYS A 1 -3.298 -10.077 5.836 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.894 -8.205 9.104 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.178 -7.347 8.398 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.919 -8.976 7.991 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.713 -7.150 7.554 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.495 -8.510 5.508 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.309 -9.386 7.013 1.00 0.00 H new ATOM 11 N VAL A 2 -2.756 -6.405 5.105 1.00 0.00 N ATOM 12 CA VAL A 2 -3.382 -5.512 4.144 1.00 0.00 C ATOM 13 C VAL A 2 -3.270 -6.118 2.744 1.00 0.00 C ATOM 14 O VAL A 2 -2.276 -6.767 2.423 1.00 0.00 O ATOM 15 CB VAL A 2 -2.760 -4.118 4.244 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.427 -3.566 2.857 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.678 -3.161 5.009 1.00 0.00 C ATOM 0 H VAL A 2 -1.838 -6.753 4.829 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.443 -5.396 4.364 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.828 -4.206 4.802 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.986 -2.574 2.956 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.719 -4.230 2.362 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.339 -3.500 2.263 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.212 -2.177 5.066 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.633 -3.081 4.490 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.843 -3.543 6.017 1.00 0.00 H new ATOM 27 N ARG A 3 -4.302 -5.883 1.948 1.00 0.00 N ATOM 28 CA ARG A 3 -4.332 -6.399 0.590 1.00 0.00 C ATOM 29 C ARG A 3 -3.384 -5.594 -0.303 1.00 0.00 C ATOM 30 O ARG A 3 -2.935 -4.514 0.077 1.00 0.00 O ATOM 31 CB ARG A 3 -5.746 -6.336 0.008 1.00 0.00 C ATOM 32 CG ARG A 3 -6.388 -7.723 -0.021 1.00 0.00 C ATOM 33 CD ARG A 3 -7.234 -7.963 1.230 1.00 0.00 C ATOM 34 NE ARG A 3 -6.417 -7.736 2.444 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.900 -7.781 3.694 1.00 0.00 C ATOM 36 NH1 ARG A 3 -8.196 -8.048 3.902 1.00 0.00 N ATOM 37 NH2 ARG A 3 -6.084 -7.563 4.734 1.00 0.00 N ATOM 0 H ARG A 3 -5.124 -5.342 2.217 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.011 -7.440 0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.359 -5.660 0.604 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.710 -5.927 -1.002 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.011 -7.820 -0.910 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.612 -8.485 -0.091 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.095 -7.295 1.231 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.621 -8.982 1.227 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.425 -7.533 2.322 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.815 -8.217 3.109 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.563 -8.082 4.853 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.097 -7.363 4.574 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.450 -7.597 5.685 1.00 0.00 H new ATOM 51 N LEU A 4 -3.111 -6.151 -1.474 1.00 0.00 N ATOM 52 CA LEU A 4 -2.225 -5.500 -2.424 1.00 0.00 C ATOM 53 C LEU A 4 -2.844 -4.172 -2.863 1.00 0.00 C ATOM 54 O LEU A 4 -2.208 -3.124 -2.761 1.00 0.00 O ATOM 55 CB LEU A 4 -1.900 -6.440 -3.586 1.00 0.00 C ATOM 56 CG LEU A 4 -0.632 -6.115 -4.377 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.277 -7.343 -4.485 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.975 -5.535 -5.751 1.00 0.00 C ATOM 0 H LEU A 4 -3.488 -7.046 -1.786 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.269 -5.268 -1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.810 -7.453 -3.194 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.745 -6.439 -4.275 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.078 -5.350 -3.833 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.171 -7.085 -5.052 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.563 -7.673 -3.486 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.256 -8.146 -4.994 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.055 -5.313 -6.292 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.562 -6.259 -6.315 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.552 -4.619 -5.625 1.00 0.00 H new ATOM 70 N HIS A 5 -4.076 -4.258 -3.341 1.00 0.00 N ATOM 71 CA HIS A 5 -4.788 -3.076 -3.796 1.00 0.00 C ATOM 72 C HIS A 5 -5.461 -2.392 -2.604 1.00 0.00 C ATOM 73 O HIS A 5 -6.629 -2.015 -2.678 1.00 0.00 O ATOM 74 CB HIS A 5 -5.774 -3.430 -4.910 1.00 0.00 C ATOM 75 CG HIS A 5 -5.189 -4.307 -5.992 1.00 0.00 C ATOM 76 ND1 HIS A 5 -5.390 -5.675 -6.040 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.407 -3.995 -7.066 1.00 0.00 C ATOM 78 CE1 HIS A 5 -4.754 -6.154 -7.099 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.145 -5.112 -7.733 1.00 0.00 N ATOM 0 H HIS A 5 -4.600 -5.129 -3.423 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.082 -2.366 -4.228 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.635 -3.936 -4.472 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.142 -2.509 -5.362 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.060 -3.007 -7.329 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -4.723 -7.189 -7.406 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -3.581 -5.180 -8.580 1.00 0.00 H new ATOM 88 N GLU A 6 -4.693 -2.253 -1.533 1.00 0.00 N ATOM 89 CA GLU A 6 -5.202 -1.619 -0.327 1.00 0.00 C ATOM 90 C GLU A 6 -4.140 -0.700 0.278 1.00 0.00 C ATOM 91 O GLU A 6 -3.146 -1.170 0.829 1.00 0.00 O ATOM 92 CB GLU A 6 -5.662 -2.667 0.689 1.00 0.00 C ATOM 93 CG GLU A 6 -7.009 -3.270 0.283 1.00 0.00 C ATOM 94 CD GLU A 6 -7.712 -3.901 1.487 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.545 -3.347 2.596 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.398 -4.923 1.272 1.00 0.00 O ATOM 0 H GLU A 6 -3.724 -2.567 -1.475 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.068 -1.014 -0.595 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.915 -3.457 0.766 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.746 -2.210 1.675 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.643 -2.495 -0.148 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.856 -4.024 -0.490 1.00 0.00 H new ATOM 103 N SER A 7 -4.385 0.596 0.154 1.00 0.00 N ATOM 104 CA SER A 7 -3.460 1.587 0.681 1.00 0.00 C ATOM 105 C SER A 7 -2.913 1.124 2.031 1.00 0.00 C ATOM 106 O SER A 7 -3.504 0.266 2.685 1.00 0.00 O ATOM 107 CB SER A 7 -4.139 2.951 0.822 1.00 0.00 C ATOM 108 OG SER A 7 -3.741 3.624 2.014 1.00 0.00 O ATOM 0 H SER A 7 -5.210 0.984 -0.303 1.00 0.00 H new ATOM 0 HA SER A 7 -2.633 1.693 -0.021 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.895 3.569 -0.042 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.221 2.819 0.824 1.00 0.00 H new ATOM 0 HG SER A 7 -4.471 4.199 2.325 1.00 0.00 H new ATOM 114 N CYS A 8 -1.788 1.712 2.411 1.00 0.00 N ATOM 115 CA CYS A 8 -1.153 1.372 3.673 1.00 0.00 C ATOM 116 C CYS A 8 -0.917 2.664 4.455 1.00 0.00 C ATOM 117 O CYS A 8 -0.285 2.647 5.512 1.00 0.00 O ATOM 118 CB CYS A 8 0.143 0.587 3.459 1.00 0.00 C ATOM 119 SG CYS A 8 0.824 0.674 1.762 1.00 0.00 S ATOM 0 H CYS A 8 -1.299 2.423 1.866 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.807 0.716 4.248 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.895 0.957 4.156 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.037 -0.458 3.710 1.00 0.00 H new ATOM 124 N LEU A 9 -1.435 3.754 3.909 1.00 0.00 N ATOM 125 CA LEU A 9 -1.287 5.052 4.544 1.00 0.00 C ATOM 126 C LEU A 9 -1.425 4.893 6.059 1.00 0.00 C ATOM 127 O LEU A 9 -2.537 4.795 6.577 1.00 0.00 O ATOM 128 CB LEU A 9 -2.269 6.058 3.940 1.00 0.00 C ATOM 129 CG LEU A 9 -1.871 6.653 2.586 1.00 0.00 C ATOM 130 CD1 LEU A 9 -3.105 7.103 1.801 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.858 7.786 2.762 1.00 0.00 C ATOM 0 H LEU A 9 -1.958 3.765 3.033 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.293 5.457 4.355 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.237 5.570 3.830 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.403 6.875 4.649 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.384 5.874 2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.795 7.522 0.844 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.758 6.248 1.628 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.643 7.861 2.371 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.592 8.191 1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.296 8.574 3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.037 7.401 3.251 1.00 0.00 H new ATOM 143 N GLY A 10 -0.282 4.872 6.727 1.00 0.00 N ATOM 144 CA GLY A 10 -0.260 4.726 8.172 1.00 0.00 C ATOM 145 C GLY A 10 -0.830 3.371 8.594 1.00 0.00 C ATOM 146 O GLY A 10 -1.710 3.304 9.451 1.00 0.00 O ATOM 0 H GLY A 10 0.638 4.954 6.293 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.763 4.824 8.536 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.839 5.527 8.631 1.00 0.00 H new ATOM 150 N GLN A 11 -0.305 2.325 7.974 1.00 0.00 N ATOM 151 CA GLN A 11 -0.749 0.974 8.276 1.00 0.00 C ATOM 152 C GLN A 11 0.077 0.386 9.422 1.00 0.00 C ATOM 153 O GLN A 11 1.304 0.471 9.415 1.00 0.00 O ATOM 154 CB GLN A 11 -0.677 0.083 7.034 1.00 0.00 C ATOM 155 CG GLN A 11 0.683 -0.610 6.936 1.00 0.00 C ATOM 156 CD GLN A 11 0.749 -1.517 5.705 1.00 0.00 C ATOM 157 OE1 GLN A 11 -0.285 -2.347 5.589 1.00 0.00 O flip ATOM 158 NE2 GLN A 11 1.676 -1.466 4.913 1.00 0.00 N flip ATOM 0 H GLN A 11 0.424 2.385 7.263 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.791 1.018 8.592 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.469 -0.665 7.072 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.849 0.683 6.141 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.474 0.139 6.883 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.861 -1.199 7.836 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.438 -0.805 5.062 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.688 -2.084 4.102 1.00 0.00 H new ATOM 167 N GLN A 12 -0.629 -0.196 10.379 1.00 0.00 N ATOM 168 CA GLN A 12 0.024 -0.799 11.530 1.00 0.00 C ATOM 169 C GLN A 12 0.214 -2.300 11.305 1.00 0.00 C ATOM 170 O GLN A 12 0.921 -2.959 12.067 1.00 0.00 O ATOM 171 CB GLN A 12 -0.769 -0.531 12.811 1.00 0.00 C ATOM 172 CG GLN A 12 0.166 -0.157 13.964 1.00 0.00 C ATOM 173 CD GLN A 12 0.669 1.280 13.817 1.00 0.00 C ATOM 174 OE1 GLN A 12 -0.017 2.240 14.128 1.00 0.00 O ATOM 175 NE2 GLN A 12 1.903 1.373 13.329 1.00 0.00 N ATOM 0 H GLN A 12 -1.647 -0.263 10.382 1.00 0.00 H new ATOM 0 HA GLN A 12 1.007 -0.343 11.648 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.482 0.275 12.640 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.346 -1.416 13.078 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.359 -0.267 14.913 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.013 -0.842 13.987 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.422 0.528 13.089 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.331 2.289 13.195 1.00 0.00 H new ATOM 184 N VAL A 13 -0.429 -2.797 10.260 1.00 0.00 N ATOM 185 CA VAL A 13 -0.339 -4.207 9.926 1.00 0.00 C ATOM 186 C VAL A 13 0.409 -4.369 8.601 1.00 0.00 C ATOM 187 O VAL A 13 0.445 -3.445 7.791 1.00 0.00 O ATOM 188 CB VAL A 13 -1.737 -4.831 9.903 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.919 -5.810 11.064 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.819 -3.749 9.923 1.00 0.00 C ATOM 0 H VAL A 13 -1.016 -2.247 9.632 1.00 0.00 H new ATOM 0 HA VAL A 13 0.229 -4.742 10.687 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.840 -5.391 8.974 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.920 -6.239 11.025 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.179 -6.607 10.987 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.787 -5.283 12.009 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.803 -4.218 9.906 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.718 -3.150 10.828 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.708 -3.107 9.049 1.00 0.00 H new ATOM 200 N PRO A 14 1.001 -5.579 8.419 1.00 0.00 N ATOM 201 CA PRO A 14 1.746 -5.872 7.206 1.00 0.00 C ATOM 202 C PRO A 14 0.801 -6.118 6.028 1.00 0.00 C ATOM 203 O PRO A 14 -0.417 -6.023 6.174 1.00 0.00 O ATOM 204 CB PRO A 14 2.595 -7.085 7.549 1.00 0.00 C ATOM 205 CG PRO A 14 1.956 -7.706 8.780 1.00 0.00 C ATOM 206 CD PRO A 14 0.978 -6.696 9.359 1.00 0.00 C ATOM 0 HA PRO A 14 2.374 -5.040 6.887 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.617 -7.793 6.721 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.627 -6.796 7.748 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.440 -8.629 8.517 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.717 -7.965 9.516 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.023 -7.119 9.447 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.280 -6.380 10.358 1.00 0.00 H new ATOM 214 N CYS A 15 1.398 -6.430 4.887 1.00 0.00 N ATOM 215 CA CYS A 15 0.624 -6.691 3.685 1.00 0.00 C ATOM 216 C CYS A 15 0.414 -8.202 3.567 1.00 0.00 C ATOM 217 O CYS A 15 1.362 -8.976 3.695 1.00 0.00 O ATOM 218 CB CYS A 15 1.299 -6.109 2.441 1.00 0.00 C ATOM 219 SG CYS A 15 0.149 -5.588 1.117 1.00 0.00 S ATOM 0 H CYS A 15 2.408 -6.508 4.769 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.344 -6.196 3.758 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.900 -5.250 2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.985 -6.853 2.035 1.00 0.00 H new ATOM 224 N CYS A 16 -0.834 -8.577 3.324 1.00 0.00 N ATOM 225 CA CYS A 16 -1.180 -9.980 3.187 1.00 0.00 C ATOM 226 C CYS A 16 -0.225 -10.615 2.175 1.00 0.00 C ATOM 227 O CYS A 16 0.281 -11.715 2.395 1.00 0.00 O ATOM 228 CB CYS A 16 -2.644 -10.166 2.784 1.00 0.00 C ATOM 229 SG CYS A 16 -3.860 -9.555 4.007 1.00 0.00 S ATOM 0 H CYS A 16 -1.617 -7.932 3.219 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.071 -10.478 4.150 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.813 -9.654 1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.826 -11.226 2.610 1.00 0.00 H new ATOM 234 N ASP A 17 -0.004 -9.895 1.084 1.00 0.00 N ATOM 235 CA ASP A 17 0.881 -10.372 0.036 1.00 0.00 C ATOM 236 C ASP A 17 2.321 -9.983 0.374 1.00 0.00 C ATOM 237 O ASP A 17 2.625 -8.804 0.546 1.00 0.00 O ATOM 238 CB ASP A 17 0.526 -9.745 -1.314 1.00 0.00 C ATOM 239 CG ASP A 17 -0.775 -10.251 -1.940 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.840 -9.749 -1.519 1.00 0.00 O ATOM 241 OD2 ASP A 17 -0.676 -11.127 -2.826 1.00 0.00 O ATOM 0 H ASP A 17 -0.424 -8.983 0.904 1.00 0.00 H new ATOM 0 HA ASP A 17 0.772 -11.455 -0.030 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.455 -8.665 -1.188 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.343 -9.932 -2.011 1.00 0.00 H new ATOM 246 N PRO A 18 3.192 -11.023 0.462 1.00 0.00 N ATOM 247 CA PRO A 18 4.593 -10.801 0.778 1.00 0.00 C ATOM 248 C PRO A 18 5.344 -10.231 -0.428 1.00 0.00 C ATOM 249 O PRO A 18 6.352 -9.546 -0.269 1.00 0.00 O ATOM 250 CB PRO A 18 5.118 -12.160 1.215 1.00 0.00 C ATOM 251 CG PRO A 18 4.122 -13.181 0.688 1.00 0.00 C ATOM 252 CD PRO A 18 2.868 -12.432 0.266 1.00 0.00 C ATOM 0 HA PRO A 18 4.734 -10.061 1.566 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.114 -12.342 0.812 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.198 -12.217 2.301 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.544 -13.726 -0.157 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.887 -13.917 1.457 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.615 -12.639 -0.774 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.009 -12.728 0.868 1.00 0.00 H new ATOM 260 N ALA A 19 4.820 -10.535 -1.606 1.00 0.00 N ATOM 261 CA ALA A 19 5.428 -10.062 -2.839 1.00 0.00 C ATOM 262 C ALA A 19 4.802 -8.720 -3.228 1.00 0.00 C ATOM 263 O ALA A 19 4.724 -8.389 -4.410 1.00 0.00 O ATOM 264 CB ALA A 19 5.263 -11.121 -3.930 1.00 0.00 C ATOM 0 H ALA A 19 3.982 -11.102 -1.733 1.00 0.00 H new ATOM 0 HA ALA A 19 6.497 -9.900 -2.703 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.719 -10.766 -4.854 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.750 -12.045 -3.617 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.202 -11.309 -4.098 1.00 0.00 H new ATOM 270 N ALA A 20 4.370 -7.988 -2.212 1.00 0.00 N ATOM 271 CA ALA A 20 3.754 -6.691 -2.434 1.00 0.00 C ATOM 272 C ALA A 20 4.725 -5.590 -2.006 1.00 0.00 C ATOM 273 O ALA A 20 5.496 -5.768 -1.064 1.00 0.00 O ATOM 274 CB ALA A 20 2.426 -6.622 -1.678 1.00 0.00 C ATOM 0 H ALA A 20 4.434 -8.268 -1.233 1.00 0.00 H new ATOM 0 HA ALA A 20 3.536 -6.545 -3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.963 -5.649 -1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.761 -7.407 -2.039 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.607 -6.761 -0.612 1.00 0.00 H new ATOM 280 N THR A 21 4.658 -4.475 -2.720 1.00 0.00 N ATOM 281 CA THR A 21 5.522 -3.345 -2.426 1.00 0.00 C ATOM 282 C THR A 21 4.687 -2.096 -2.138 1.00 0.00 C ATOM 283 O THR A 21 4.185 -1.454 -3.060 1.00 0.00 O ATOM 284 CB THR A 21 6.489 -3.173 -3.598 1.00 0.00 C ATOM 285 OG1 THR A 21 5.928 -3.976 -4.632 1.00 0.00 O ATOM 286 CG2 THR A 21 7.854 -3.810 -3.330 1.00 0.00 C ATOM 0 H THR A 21 4.018 -4.331 -3.501 1.00 0.00 H new ATOM 0 HA THR A 21 6.109 -3.519 -1.524 1.00 0.00 H new ATOM 0 HB THR A 21 6.619 -2.111 -3.808 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.492 -3.921 -5.431 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.502 -3.659 -4.193 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.305 -3.347 -2.452 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.729 -4.878 -3.153 1.00 0.00 H new ATOM 294 N CYS A 22 4.563 -1.787 -0.856 1.00 0.00 N ATOM 295 CA CYS A 22 3.798 -0.626 -0.435 1.00 0.00 C ATOM 296 C CYS A 22 4.485 0.626 -0.983 1.00 0.00 C ATOM 297 O CYS A 22 5.276 1.260 -0.286 1.00 0.00 O ATOM 298 CB CYS A 22 3.641 -0.573 1.086 1.00 0.00 C ATOM 299 SG CYS A 22 1.959 -0.951 1.700 1.00 0.00 S ATOM 0 H CYS A 22 4.980 -2.321 -0.094 1.00 0.00 H new ATOM 0 HA CYS A 22 2.786 -0.689 -0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.342 -1.277 1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.923 0.422 1.431 1.00 0.00 H new ATOM 304 N TYR A 23 4.157 0.945 -2.227 1.00 0.00 N ATOM 305 CA TYR A 23 4.733 2.111 -2.876 1.00 0.00 C ATOM 306 C TYR A 23 3.758 3.291 -2.848 1.00 0.00 C ATOM 307 O TYR A 23 2.544 3.098 -2.840 1.00 0.00 O ATOM 308 CB TYR A 23 4.982 1.704 -4.328 1.00 0.00 C ATOM 309 CG TYR A 23 5.947 2.627 -5.077 1.00 0.00 C ATOM 310 CD1 TYR A 23 7.143 2.993 -4.494 1.00 0.00 C ATOM 311 CD2 TYR A 23 5.621 3.091 -6.336 1.00 0.00 C ATOM 312 CE1 TYR A 23 8.051 3.861 -5.198 1.00 0.00 C ATOM 313 CE2 TYR A 23 6.529 3.959 -7.038 1.00 0.00 C ATOM 314 CZ TYR A 23 7.699 4.301 -6.436 1.00 0.00 C ATOM 315 OH TYR A 23 8.558 5.121 -7.100 1.00 0.00 O ATOM 0 H TYR A 23 3.501 0.417 -2.802 1.00 0.00 H new ATOM 0 HA TYR A 23 5.645 2.423 -2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.378 0.689 -4.347 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.029 1.685 -4.858 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.398 2.628 -3.510 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.686 2.803 -6.793 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.990 4.156 -4.753 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.286 4.331 -8.022 1.00 0.00 H new ATOM 0 HH TYR A 23 8.178 5.356 -7.972 1.00 0.00 H new ATOM 325 N CYS A 24 4.329 4.488 -2.836 1.00 0.00 N ATOM 326 CA CYS A 24 3.525 5.697 -2.810 1.00 0.00 C ATOM 327 C CYS A 24 3.864 6.525 -4.050 1.00 0.00 C ATOM 328 O CYS A 24 5.027 6.853 -4.285 1.00 0.00 O ATOM 329 CB CYS A 24 3.740 6.491 -1.519 1.00 0.00 C ATOM 330 SG CYS A 24 4.195 5.479 -0.062 1.00 0.00 S ATOM 0 H CYS A 24 5.337 4.645 -2.844 1.00 0.00 H new ATOM 0 HA CYS A 24 2.467 5.434 -2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.523 7.230 -1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.827 7.041 -1.291 1.00 0.00 H new ATOM 335 N ARG A 25 2.828 6.842 -4.813 1.00 0.00 N ATOM 336 CA ARG A 25 3.002 7.626 -6.024 1.00 0.00 C ATOM 337 C ARG A 25 3.473 9.039 -5.678 1.00 0.00 C ATOM 338 O ARG A 25 4.588 9.428 -6.025 1.00 0.00 O ATOM 339 CB ARG A 25 1.697 7.711 -6.817 1.00 0.00 C ATOM 340 CG ARG A 25 1.763 8.824 -7.865 1.00 0.00 C ATOM 341 CD ARG A 25 3.084 8.776 -8.634 1.00 0.00 C ATOM 342 NE ARG A 25 3.443 7.371 -8.937 1.00 0.00 N ATOM 343 CZ ARG A 25 4.201 6.997 -9.977 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.687 7.920 -10.818 1.00 0.00 N ATOM 345 NH2 ARG A 25 4.474 5.701 -10.174 1.00 0.00 N ATOM 0 H ARG A 25 1.865 6.570 -4.616 1.00 0.00 H new ATOM 0 HA ARG A 25 3.754 7.128 -6.636 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.502 6.757 -7.307 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.866 7.896 -6.137 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.930 8.723 -8.560 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.657 9.793 -7.378 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.996 9.345 -9.559 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.874 9.243 -8.046 1.00 0.00 H new ATOM 0 HE ARG A 25 3.091 6.643 -8.315 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.480 8.907 -10.667 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.264 7.635 -11.610 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.105 4.999 -9.533 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.051 5.416 -10.965 1.00 0.00 H new ATOM 359 N PHE A 26 2.602 9.770 -4.999 1.00 0.00 N ATOM 360 CA PHE A 26 2.915 11.133 -4.603 1.00 0.00 C ATOM 361 C PHE A 26 3.726 11.154 -3.307 1.00 0.00 C ATOM 362 O PHE A 26 4.404 10.180 -2.977 1.00 0.00 O ATOM 363 CB PHE A 26 1.583 11.848 -4.370 1.00 0.00 C ATOM 364 CG PHE A 26 1.574 13.309 -4.826 1.00 0.00 C ATOM 365 CD1 PHE A 26 1.839 13.618 -6.123 1.00 0.00 C ATOM 366 CD2 PHE A 26 1.298 14.298 -3.934 1.00 0.00 C ATOM 367 CE1 PHE A 26 1.828 14.973 -6.547 1.00 0.00 C ATOM 368 CE2 PHE A 26 1.289 15.653 -4.357 1.00 0.00 C ATOM 369 CZ PHE A 26 1.554 15.962 -5.654 1.00 0.00 C ATOM 0 H PHE A 26 1.679 9.444 -4.713 1.00 0.00 H new ATOM 0 HA PHE A 26 3.507 11.619 -5.378 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.796 11.309 -4.897 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.341 11.808 -3.308 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.058 12.833 -6.831 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.086 14.052 -2.904 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.037 15.218 -7.578 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.072 16.438 -3.648 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.547 16.993 -5.976 1.00 0.00 H new ATOM 379 N PHE A 27 3.631 12.272 -2.604 1.00 0.00 N ATOM 380 CA PHE A 27 4.347 12.434 -1.350 1.00 0.00 C ATOM 381 C PHE A 27 3.651 11.672 -0.220 1.00 0.00 C ATOM 382 O PHE A 27 4.221 10.742 0.351 1.00 0.00 O ATOM 383 CB PHE A 27 4.344 13.927 -1.021 1.00 0.00 C ATOM 384 CG PHE A 27 5.654 14.434 -0.414 1.00 0.00 C ATOM 385 CD1 PHE A 27 6.743 14.616 -1.208 1.00 0.00 C ATOM 386 CD2 PHE A 27 5.728 14.705 0.917 1.00 0.00 C ATOM 387 CE1 PHE A 27 7.960 15.087 -0.645 1.00 0.00 C ATOM 388 CE2 PHE A 27 6.944 15.174 1.478 1.00 0.00 C ATOM 389 CZ PHE A 27 8.034 15.356 0.686 1.00 0.00 C ATOM 0 H PHE A 27 3.068 13.077 -2.879 1.00 0.00 H new ATOM 0 HA PHE A 27 5.360 12.042 -1.447 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.136 14.489 -1.932 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.530 14.134 -0.326 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.683 14.403 -2.265 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.862 14.563 1.546 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.826 15.231 -1.274 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.004 15.387 2.535 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.959 15.714 1.114 1.00 0.00 H new ATOM 399 N ASN A 28 2.429 12.095 0.070 1.00 0.00 N ATOM 400 CA ASN A 28 1.649 11.464 1.122 1.00 0.00 C ATOM 401 C ASN A 28 0.168 11.494 0.741 1.00 0.00 C ATOM 402 O ASN A 28 -0.590 12.322 1.247 1.00 0.00 O ATOM 403 CB ASN A 28 1.811 12.209 2.449 1.00 0.00 C ATOM 404 CG ASN A 28 1.622 11.261 3.635 1.00 0.00 C ATOM 405 OD1 ASN A 28 1.724 10.051 3.519 1.00 0.00 O ATOM 406 ND2 ASN A 28 1.340 11.877 4.780 1.00 0.00 N ATOM 0 H ASN A 28 1.960 12.866 -0.405 1.00 0.00 H new ATOM 0 HA ASN A 28 2.004 10.440 1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.800 12.664 2.496 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.084 13.019 2.507 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.195 11.332 5.630 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.269 12.894 4.808 1.00 0.00 H new ATOM 413 N ALA A 29 -0.201 10.583 -0.148 1.00 0.00 N ATOM 414 CA ALA A 29 -1.577 10.496 -0.604 1.00 0.00 C ATOM 415 C ALA A 29 -1.856 9.076 -1.101 1.00 0.00 C ATOM 416 O ALA A 29 -2.581 8.320 -0.455 1.00 0.00 O ATOM 417 CB ALA A 29 -1.828 11.552 -1.682 1.00 0.00 C ATOM 0 H ALA A 29 0.430 9.898 -0.565 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.266 10.700 0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.861 11.485 -2.023 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.646 12.544 -1.269 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.156 11.380 -2.523 1.00 0.00 H new ATOM 423 N PHE A 30 -1.266 8.758 -2.244 1.00 0.00 N ATOM 424 CA PHE A 30 -1.442 7.443 -2.835 1.00 0.00 C ATOM 425 C PHE A 30 -0.300 6.506 -2.438 1.00 0.00 C ATOM 426 O PHE A 30 0.825 6.658 -2.914 1.00 0.00 O ATOM 427 CB PHE A 30 -1.427 7.630 -4.354 1.00 0.00 C ATOM 428 CG PHE A 30 -2.819 7.661 -4.990 1.00 0.00 C ATOM 429 CD1 PHE A 30 -3.779 6.797 -4.566 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.094 8.550 -5.981 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.070 6.825 -5.156 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.385 8.578 -6.572 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.347 7.714 -6.147 1.00 0.00 C ATOM 0 H PHE A 30 -0.666 9.388 -2.776 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.376 7.001 -2.488 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.910 8.560 -4.590 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.851 6.821 -4.804 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.560 6.089 -3.780 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.331 9.235 -6.319 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.833 6.140 -4.817 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.603 9.285 -7.359 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.329 7.734 -6.596 1.00 0.00 H new ATOM 443 N CYS A 31 -0.628 5.560 -1.571 1.00 0.00 N ATOM 444 CA CYS A 31 0.357 4.597 -1.105 1.00 0.00 C ATOM 445 C CYS A 31 -0.354 3.266 -0.854 1.00 0.00 C ATOM 446 O CYS A 31 -1.187 3.164 0.045 1.00 0.00 O ATOM 447 CB CYS A 31 1.089 5.098 0.141 1.00 0.00 C ATOM 448 SG CYS A 31 2.715 4.312 0.442 1.00 0.00 S ATOM 0 H CYS A 31 -1.562 5.439 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 31 1.125 4.459 -1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.232 6.175 0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.454 4.931 1.011 1.00 0.00 H new ATOM 453 N TYR A 32 0.003 2.280 -1.663 1.00 0.00 N ATOM 454 CA TYR A 32 -0.590 0.960 -1.540 1.00 0.00 C ATOM 455 C TYR A 32 0.421 -0.131 -1.899 1.00 0.00 C ATOM 456 O TYR A 32 1.530 0.166 -2.341 1.00 0.00 O ATOM 457 CB TYR A 32 -1.744 0.919 -2.544 1.00 0.00 C ATOM 458 CG TYR A 32 -1.593 1.906 -3.704 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.519 1.803 -4.564 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.533 2.901 -3.890 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.378 2.731 -5.655 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.391 3.829 -4.981 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.321 3.698 -5.811 1.00 0.00 C ATOM 464 OH TYR A 32 -1.188 4.576 -6.841 1.00 0.00 O ATOM 0 H TYR A 32 0.696 2.369 -2.406 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.920 0.783 -0.517 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.826 -0.090 -2.947 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.676 1.130 -2.020 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.216 1.026 -4.418 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.374 2.983 -3.217 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.458 2.661 -6.335 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.118 4.612 -5.137 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.935 5.210 -6.829 1.00 0.00 H new ATOM 474 N CYS A 33 0.002 -1.372 -1.698 1.00 0.00 N ATOM 475 CA CYS A 33 0.857 -2.509 -1.994 1.00 0.00 C ATOM 476 C CYS A 33 0.826 -2.751 -3.504 1.00 0.00 C ATOM 477 O CYS A 33 -0.226 -3.045 -4.069 1.00 0.00 O ATOM 478 CB CYS A 33 0.439 -3.753 -1.209 1.00 0.00 C ATOM 479 SG CYS A 33 1.334 -4.002 0.368 1.00 0.00 S ATOM 0 H CYS A 33 -0.919 -1.615 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 33 1.878 -2.290 -1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.629 -3.691 -0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.589 -4.630 -1.838 1.00 0.00 H new ATOM 484 N ARG A 34 1.994 -2.619 -4.117 1.00 0.00 N ATOM 485 CA ARG A 34 2.113 -2.819 -5.551 1.00 0.00 C ATOM 486 C ARG A 34 3.471 -3.439 -5.889 1.00 0.00 C ATOM 487 O ARG A 34 3.767 -4.558 -5.474 1.00 0.00 O ATOM 488 CB ARG A 34 1.961 -1.498 -6.308 1.00 0.00 C ATOM 489 CG ARG A 34 1.199 -1.701 -7.619 1.00 0.00 C ATOM 490 CD ARG A 34 2.071 -2.417 -8.653 1.00 0.00 C ATOM 491 NE ARG A 34 1.248 -3.357 -9.446 1.00 0.00 N ATOM 492 CZ ARG A 34 0.985 -4.620 -9.079 1.00 0.00 C ATOM 493 NH1 ARG A 34 1.481 -5.101 -7.930 1.00 0.00 N ATOM 494 NH2 ARG A 34 0.228 -5.401 -9.861 1.00 0.00 N ATOM 0 H ARG A 34 2.866 -2.376 -3.646 1.00 0.00 H new ATOM 0 HA ARG A 34 1.314 -3.494 -5.858 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.433 -0.776 -5.685 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.945 -1.079 -6.517 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.296 -2.283 -7.433 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.880 -0.736 -8.012 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.541 -1.687 -9.312 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.874 -2.958 -8.152 1.00 0.00 H new ATOM 0 HE ARG A 34 0.856 -3.024 -10.327 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.058 -4.506 -7.335 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.281 -6.061 -7.651 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.148 -5.035 -10.736 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.028 -6.361 -9.582 1.00 0.00 H new