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+ -139:sc= 0.854 (180deg=0.0787) USER MOD Single : A 5 HIS : no HD1:sc= -0.58 K(o=-0.58,f=-2.4) USER MOD Single : A 7 SER OG : rot 180:sc= 0.105 USER MOD Single : A 11 GLN :FLIP amide:sc= -8.51! C(o=-10!,f=-8.5!) USER MOD Single : A 12 GLN : amide:sc= -0.0146 X(o=-0.015,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 32 TYR OH : rot 120:sc= -1.58 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.634 -7.860 7.748 1.00 0.00 N ATOM 2 CA CYS A 1 -2.676 -7.350 6.784 1.00 0.00 C ATOM 3 C CYS A 1 -3.443 -6.585 5.702 1.00 0.00 C ATOM 4 O CYS A 1 -4.670 -6.647 5.647 1.00 0.00 O ATOM 5 CB CYS A 1 -1.818 -8.468 6.191 1.00 0.00 C ATOM 6 SG CYS A 1 -2.671 -10.078 6.015 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.255 -7.744 8.709 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.527 -7.333 7.662 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.808 -8.869 7.564 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.981 -6.675 7.283 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.462 -8.152 5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.939 -8.605 6.821 1.00 0.00 H new ATOM 11 N VAL A 2 -2.689 -5.882 4.871 1.00 0.00 N ATOM 12 CA VAL A 2 -3.283 -5.108 3.795 1.00 0.00 C ATOM 13 C VAL A 2 -3.007 -5.803 2.460 1.00 0.00 C ATOM 14 O VAL A 2 -1.931 -6.363 2.257 1.00 0.00 O ATOM 15 CB VAL A 2 -2.763 -3.668 3.838 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.788 -3.036 2.446 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.561 -2.828 4.837 1.00 0.00 C ATOM 0 H VAL A 2 -1.671 -5.832 4.921 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.365 -5.053 3.916 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.727 -3.694 4.175 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.414 -2.014 2.504 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.157 -3.616 1.772 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.811 -3.027 2.069 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.172 -1.810 4.849 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.610 -2.812 4.543 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.470 -3.263 5.832 1.00 0.00 H new ATOM 27 N ARG A 3 -4.000 -5.743 1.583 1.00 0.00 N ATOM 28 CA ARG A 3 -3.879 -6.361 0.274 1.00 0.00 C ATOM 29 C ARG A 3 -3.185 -5.407 -0.700 1.00 0.00 C ATOM 30 O ARG A 3 -3.138 -4.201 -0.465 1.00 0.00 O ATOM 31 CB ARG A 3 -5.251 -6.741 -0.286 1.00 0.00 C ATOM 32 CG ARG A 3 -5.473 -8.252 -0.216 1.00 0.00 C ATOM 33 CD ARG A 3 -6.430 -8.615 0.921 1.00 0.00 C ATOM 34 NE ARG A 3 -6.106 -7.821 2.129 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.992 -7.508 3.081 1.00 0.00 C ATOM 36 NH1 ARG A 3 -8.264 -7.917 2.975 1.00 0.00 N ATOM 37 NH2 ARG A 3 -6.609 -6.783 4.140 1.00 0.00 N ATOM 0 H ARG A 3 -4.891 -5.276 1.754 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.283 -7.267 0.389 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.032 -6.229 0.276 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.331 -6.406 -1.320 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.877 -8.608 -1.164 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.518 -8.757 -0.067 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.459 -8.425 0.616 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.355 -9.679 1.144 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.147 -7.492 2.242 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.557 -8.467 2.168 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.939 -7.678 3.701 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.642 -6.470 4.221 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.285 -6.544 4.866 1.00 0.00 H new ATOM 51 N LEU A 4 -2.663 -5.984 -1.773 1.00 0.00 N ATOM 52 CA LEU A 4 -1.973 -5.199 -2.783 1.00 0.00 C ATOM 53 C LEU A 4 -2.846 -4.005 -3.179 1.00 0.00 C ATOM 54 O LEU A 4 -2.371 -2.871 -3.221 1.00 0.00 O ATOM 55 CB LEU A 4 -1.569 -6.083 -3.964 1.00 0.00 C ATOM 56 CG LEU A 4 -0.725 -5.410 -5.049 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.732 -5.871 -4.973 1.00 0.00 C ATOM 58 CD2 LEU A 4 -1.328 -5.640 -6.435 1.00 0.00 C ATOM 0 H LEU A 4 -2.704 -6.985 -1.965 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.043 -4.796 -2.383 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.014 -6.938 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.475 -6.473 -4.427 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.733 -4.335 -4.871 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.311 -5.378 -5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.145 -5.613 -3.998 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.780 -6.951 -5.112 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.709 -5.151 -7.187 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.371 -6.710 -6.640 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.335 -5.223 -6.468 1.00 0.00 H new ATOM 70 N HIS A 5 -4.106 -4.301 -3.461 1.00 0.00 N ATOM 71 CA HIS A 5 -5.049 -3.267 -3.851 1.00 0.00 C ATOM 72 C HIS A 5 -5.701 -2.669 -2.603 1.00 0.00 C ATOM 73 O HIS A 5 -6.917 -2.490 -2.560 1.00 0.00 O ATOM 74 CB HIS A 5 -6.070 -3.813 -4.850 1.00 0.00 C ATOM 75 CG HIS A 5 -6.558 -5.206 -4.531 1.00 0.00 C ATOM 76 ND1 HIS A 5 -6.797 -5.638 -3.238 1.00 0.00 N ATOM 77 CD2 HIS A 5 -6.850 -6.258 -5.349 1.00 0.00 C ATOM 78 CE1 HIS A 5 -7.212 -6.896 -3.289 1.00 0.00 C ATOM 79 NE2 HIS A 5 -7.244 -7.278 -4.597 1.00 0.00 N ATOM 0 H HIS A 5 -4.496 -5.243 -3.427 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.521 -2.462 -4.363 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.926 -3.139 -4.885 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.625 -3.814 -5.845 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.773 -6.260 -6.426 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.478 -7.511 -2.442 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.524 -8.196 -4.941 1.00 0.00 H new ATOM 88 N GLU A 6 -4.863 -2.376 -1.619 1.00 0.00 N ATOM 89 CA GLU A 6 -5.343 -1.801 -0.374 1.00 0.00 C ATOM 90 C GLU A 6 -4.308 -0.830 0.196 1.00 0.00 C ATOM 91 O GLU A 6 -3.230 -1.246 0.620 1.00 0.00 O ATOM 92 CB GLU A 6 -5.684 -2.896 0.639 1.00 0.00 C ATOM 93 CG GLU A 6 -7.032 -3.543 0.314 1.00 0.00 C ATOM 94 CD GLU A 6 -7.704 -4.076 1.581 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.406 -3.520 2.659 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.502 -5.030 1.443 1.00 0.00 O ATOM 0 H GLU A 6 -3.855 -2.526 -1.659 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.258 -1.245 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.902 -3.655 0.636 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.713 -2.472 1.643 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.683 -2.813 -0.168 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.887 -4.358 -0.395 1.00 0.00 H new ATOM 103 N SER A 7 -4.672 0.443 0.190 1.00 0.00 N ATOM 104 CA SER A 7 -3.787 1.477 0.702 1.00 0.00 C ATOM 105 C SER A 7 -3.025 0.956 1.923 1.00 0.00 C ATOM 106 O SER A 7 -3.493 0.051 2.610 1.00 0.00 O ATOM 107 CB SER A 7 -4.569 2.741 1.063 1.00 0.00 C ATOM 108 OG SER A 7 -4.166 3.277 2.321 1.00 0.00 O ATOM 0 H SER A 7 -5.567 0.783 -0.161 1.00 0.00 H new ATOM 0 HA SER A 7 -3.073 1.735 -0.080 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.424 3.491 0.286 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.634 2.513 1.091 1.00 0.00 H new ATOM 0 HG SER A 7 -4.687 4.084 2.515 1.00 0.00 H new ATOM 114 N CYS A 8 -1.864 1.552 2.152 1.00 0.00 N ATOM 115 CA CYS A 8 -1.034 1.159 3.278 1.00 0.00 C ATOM 116 C CYS A 8 -0.711 2.411 4.097 1.00 0.00 C ATOM 117 O CYS A 8 0.114 2.367 5.007 1.00 0.00 O ATOM 118 CB CYS A 8 0.234 0.435 2.820 1.00 0.00 C ATOM 119 SG CYS A 8 1.463 0.128 4.141 1.00 0.00 S ATOM 0 H CYS A 8 -1.479 2.302 1.578 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.576 0.448 3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.050 -0.520 2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.707 1.023 2.033 1.00 0.00 H new ATOM 124 N LEU A 9 -1.379 3.500 3.742 1.00 0.00 N ATOM 125 CA LEU A 9 -1.175 4.761 4.431 1.00 0.00 C ATOM 126 C LEU A 9 -1.032 4.500 5.933 1.00 0.00 C ATOM 127 O LEU A 9 -1.962 4.008 6.571 1.00 0.00 O ATOM 128 CB LEU A 9 -2.288 5.750 4.082 1.00 0.00 C ATOM 129 CG LEU A 9 -2.009 6.686 2.905 1.00 0.00 C ATOM 130 CD1 LEU A 9 -3.312 7.226 2.311 1.00 0.00 C ATOM 131 CD2 LEU A 9 -1.057 7.811 3.311 1.00 0.00 C ATOM 0 H LEU A 9 -2.062 3.533 2.985 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.249 5.230 4.099 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.194 5.185 3.864 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.496 6.358 4.963 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.513 6.110 2.124 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.084 7.889 1.476 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.923 6.395 1.959 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.858 7.780 3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.876 8.461 2.455 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.503 8.391 4.119 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.112 7.384 3.648 1.00 0.00 H new ATOM 143 N GLY A 10 0.138 4.841 6.452 1.00 0.00 N ATOM 144 CA GLY A 10 0.414 4.649 7.866 1.00 0.00 C ATOM 145 C GLY A 10 -0.271 3.386 8.391 1.00 0.00 C ATOM 146 O GLY A 10 -1.125 3.458 9.274 1.00 0.00 O ATOM 0 H GLY A 10 0.906 5.249 5.919 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.490 4.576 8.024 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.068 5.516 8.429 1.00 0.00 H new ATOM 150 N GLN A 11 0.129 2.256 7.826 1.00 0.00 N ATOM 151 CA GLN A 11 -0.436 0.979 8.226 1.00 0.00 C ATOM 152 C GLN A 11 0.456 0.309 9.274 1.00 0.00 C ATOM 153 O GLN A 11 1.681 0.348 9.168 1.00 0.00 O ATOM 154 CB GLN A 11 -0.639 0.065 7.016 1.00 0.00 C ATOM 155 CG GLN A 11 -2.127 -0.130 6.719 1.00 0.00 C ATOM 156 CD GLN A 11 -2.635 -1.447 7.310 1.00 0.00 C ATOM 157 OE1 GLN A 11 -1.907 -2.508 6.978 1.00 0.00 O flip ATOM 158 NE2 GLN A 11 -3.625 -1.496 8.022 1.00 0.00 N flip ATOM 0 H GLN A 11 0.838 2.199 7.095 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.414 1.161 8.671 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.144 0.494 6.145 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.172 -0.902 7.204 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.696 0.702 7.133 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.291 -0.124 5.641 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.140 -0.643 8.239 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.937 -2.390 8.400 1.00 0.00 H new ATOM 167 N GLN A 12 -0.194 -0.289 10.263 1.00 0.00 N ATOM 168 CA GLN A 12 0.526 -0.965 11.329 1.00 0.00 C ATOM 169 C GLN A 12 0.637 -2.461 11.028 1.00 0.00 C ATOM 170 O GLN A 12 1.297 -3.198 11.759 1.00 0.00 O ATOM 171 CB GLN A 12 -0.149 -0.727 12.682 1.00 0.00 C ATOM 172 CG GLN A 12 0.707 0.178 13.569 1.00 0.00 C ATOM 173 CD GLN A 12 0.555 -0.198 15.045 1.00 0.00 C ATOM 174 OE1 GLN A 12 -0.492 -0.034 15.649 1.00 0.00 O ATOM 175 NE2 GLN A 12 1.656 -0.709 15.590 1.00 0.00 N ATOM 0 H GLN A 12 -1.210 -0.319 10.348 1.00 0.00 H new ATOM 0 HA GLN A 12 1.532 -0.549 11.383 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.128 -0.272 12.529 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.315 -1.681 13.182 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.754 0.097 13.275 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.415 1.218 13.423 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.500 -0.819 15.027 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.656 -0.990 16.570 1.00 0.00 H new ATOM 184 N VAL A 13 -0.018 -2.866 9.950 1.00 0.00 N ATOM 185 CA VAL A 13 -0.001 -4.261 9.543 1.00 0.00 C ATOM 186 C VAL A 13 0.775 -4.394 8.231 1.00 0.00 C ATOM 187 O VAL A 13 0.834 -3.453 7.443 1.00 0.00 O ATOM 188 CB VAL A 13 -1.430 -4.797 9.451 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.595 -6.067 10.288 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.445 -3.731 9.869 1.00 0.00 C ATOM 0 H VAL A 13 -0.564 -2.252 9.346 1.00 0.00 H new ATOM 0 HA VAL A 13 0.512 -4.871 10.287 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.623 -5.054 8.409 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.620 -6.427 10.205 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.911 -6.834 9.925 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.372 -5.846 11.332 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.453 -4.139 9.794 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.252 -3.428 10.898 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.354 -2.865 9.213 1.00 0.00 H new ATOM 200 N PRO A 14 1.364 -5.605 8.033 1.00 0.00 N ATOM 201 CA PRO A 14 2.132 -5.874 6.829 1.00 0.00 C ATOM 202 C PRO A 14 1.210 -6.087 5.627 1.00 0.00 C ATOM 203 O PRO A 14 -0.008 -5.976 5.746 1.00 0.00 O ATOM 204 CB PRO A 14 2.966 -7.101 7.163 1.00 0.00 C ATOM 205 CG PRO A 14 2.296 -7.747 8.365 1.00 0.00 C ATOM 206 CD PRO A 14 1.313 -6.744 8.945 1.00 0.00 C ATOM 0 HA PRO A 14 2.771 -5.039 6.541 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.002 -7.790 6.319 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.995 -6.823 7.392 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.780 -8.660 8.069 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.039 -8.028 9.111 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.308 -7.162 9.001 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.594 -6.454 9.957 1.00 0.00 H new ATOM 214 N CYS A 15 1.830 -6.389 4.494 1.00 0.00 N ATOM 215 CA CYS A 15 1.080 -6.616 3.270 1.00 0.00 C ATOM 216 C CYS A 15 0.633 -8.080 3.247 1.00 0.00 C ATOM 217 O CYS A 15 1.459 -8.987 3.344 1.00 0.00 O ATOM 218 CB CYS A 15 1.898 -6.250 2.030 1.00 0.00 C ATOM 219 SG CYS A 15 2.105 -4.453 1.752 1.00 0.00 S ATOM 0 H CYS A 15 2.841 -6.481 4.399 1.00 0.00 H new ATOM 0 HA CYS A 15 0.204 -5.968 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.884 -6.707 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.419 -6.686 1.154 1.00 0.00 H new ATOM 224 N CYS A 16 -0.672 -8.264 3.118 1.00 0.00 N ATOM 225 CA CYS A 16 -1.239 -9.601 3.079 1.00 0.00 C ATOM 226 C CYS A 16 -0.558 -10.381 1.953 1.00 0.00 C ATOM 227 O CYS A 16 -0.492 -11.608 1.994 1.00 0.00 O ATOM 228 CB CYS A 16 -2.759 -9.567 2.911 1.00 0.00 C ATOM 229 SG CYS A 16 -3.706 -10.153 4.362 1.00 0.00 S ATOM 0 H CYS A 16 -1.354 -7.509 3.039 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.055 -10.103 4.029 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.063 -8.545 2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.029 -10.177 2.049 1.00 0.00 H new ATOM 234 N ASP A 17 -0.065 -9.635 0.976 1.00 0.00 N ATOM 235 CA ASP A 17 0.609 -10.241 -0.160 1.00 0.00 C ATOM 236 C ASP A 17 2.118 -10.032 -0.024 1.00 0.00 C ATOM 237 O ASP A 17 2.567 -8.947 0.347 1.00 0.00 O ATOM 238 CB ASP A 17 0.161 -9.600 -1.475 1.00 0.00 C ATOM 239 CG ASP A 17 -1.173 -10.111 -2.023 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.850 -10.849 -1.273 1.00 0.00 O ATOM 241 OD2 ASP A 17 -1.487 -9.754 -3.179 1.00 0.00 O ATOM 0 H ASP A 17 -0.119 -8.617 0.947 1.00 0.00 H new ATOM 0 HA ASP A 17 0.358 -11.302 -0.172 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.088 -8.522 -1.330 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.933 -9.769 -2.225 1.00 0.00 H new ATOM 246 N PRO A 18 2.880 -11.113 -0.337 1.00 0.00 N ATOM 247 CA PRO A 18 4.330 -11.058 -0.252 1.00 0.00 C ATOM 248 C PRO A 18 4.917 -10.263 -1.420 1.00 0.00 C ATOM 249 O PRO A 18 6.001 -9.693 -1.304 1.00 0.00 O ATOM 250 CB PRO A 18 4.778 -12.510 -0.239 1.00 0.00 C ATOM 251 CG PRO A 18 3.608 -13.314 -0.782 1.00 0.00 C ATOM 252 CD PRO A 18 2.384 -12.412 -0.781 1.00 0.00 C ATOM 0 HA PRO A 18 4.680 -10.538 0.640 1.00 0.00 H new ATOM 0 HB2 PRO A 18 5.667 -12.650 -0.855 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.036 -12.830 0.771 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.822 -13.666 -1.791 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.433 -14.197 -0.167 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.939 -12.347 -1.774 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.613 -12.792 -0.110 1.00 0.00 H new ATOM 260 N ALA A 19 4.175 -10.247 -2.517 1.00 0.00 N ATOM 261 CA ALA A 19 4.610 -9.529 -3.704 1.00 0.00 C ATOM 262 C ALA A 19 4.068 -8.099 -3.658 1.00 0.00 C ATOM 263 O ALA A 19 3.837 -7.484 -4.697 1.00 0.00 O ATOM 264 CB ALA A 19 4.152 -10.286 -4.953 1.00 0.00 C ATOM 0 H ALA A 19 3.276 -10.719 -2.610 1.00 0.00 H new ATOM 0 HA ALA A 19 5.698 -9.468 -3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.477 -9.749 -5.844 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.587 -11.285 -4.953 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.065 -10.364 -4.953 1.00 0.00 H new ATOM 270 N ALA A 20 3.878 -7.612 -2.440 1.00 0.00 N ATOM 271 CA ALA A 20 3.368 -6.265 -2.244 1.00 0.00 C ATOM 272 C ALA A 20 4.222 -5.549 -1.197 1.00 0.00 C ATOM 273 O ALA A 20 4.715 -6.173 -0.259 1.00 0.00 O ATOM 274 CB ALA A 20 1.891 -6.332 -1.847 1.00 0.00 C ATOM 0 H ALA A 20 4.068 -8.126 -1.580 1.00 0.00 H new ATOM 0 HA ALA A 20 3.431 -5.691 -3.169 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.508 -5.322 -1.700 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.324 -6.824 -2.637 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.788 -6.898 -0.921 1.00 0.00 H new ATOM 280 N THR A 21 4.370 -4.246 -1.393 1.00 0.00 N ATOM 281 CA THR A 21 5.157 -3.436 -0.477 1.00 0.00 C ATOM 282 C THR A 21 4.505 -2.067 -0.282 1.00 0.00 C ATOM 283 O THR A 21 3.915 -1.518 -1.211 1.00 0.00 O ATOM 284 CB THR A 21 6.584 -3.360 -1.020 1.00 0.00 C ATOM 285 OG1 THR A 21 7.364 -4.058 -0.052 1.00 0.00 O ATOM 286 CG2 THR A 21 7.145 -1.936 -0.992 1.00 0.00 C ATOM 0 H THR A 21 3.959 -3.732 -2.172 1.00 0.00 H new ATOM 0 HA THR A 21 5.197 -3.885 0.515 1.00 0.00 H new ATOM 0 HB THR A 21 6.603 -3.739 -2.042 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.304 -4.058 -0.328 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.161 -1.937 -1.388 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.518 -1.286 -1.602 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.156 -1.569 0.034 1.00 0.00 H new ATOM 294 N CYS A 22 4.635 -1.552 0.932 1.00 0.00 N ATOM 295 CA CYS A 22 4.066 -0.256 1.261 1.00 0.00 C ATOM 296 C CYS A 22 4.717 0.796 0.361 1.00 0.00 C ATOM 297 O CYS A 22 5.656 1.475 0.772 1.00 0.00 O ATOM 298 CB CYS A 22 4.237 0.077 2.744 1.00 0.00 C ATOM 299 SG CYS A 22 3.041 1.298 3.399 1.00 0.00 S ATOM 0 H CYS A 22 5.126 -2.009 1.700 1.00 0.00 H new ATOM 0 HA CYS A 22 2.991 -0.272 1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.148 -0.843 3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.246 0.457 2.903 1.00 0.00 H new ATOM 304 N TYR A 23 4.191 0.899 -0.852 1.00 0.00 N ATOM 305 CA TYR A 23 4.709 1.857 -1.813 1.00 0.00 C ATOM 306 C TYR A 23 3.703 2.981 -2.062 1.00 0.00 C ATOM 307 O TYR A 23 2.495 2.750 -2.066 1.00 0.00 O ATOM 308 CB TYR A 23 4.916 1.078 -3.115 1.00 0.00 C ATOM 309 CG TYR A 23 5.882 1.747 -4.094 1.00 0.00 C ATOM 310 CD1 TYR A 23 5.478 2.856 -4.812 1.00 0.00 C ATOM 311 CD2 TYR A 23 7.157 1.245 -4.260 1.00 0.00 C ATOM 312 CE1 TYR A 23 6.387 3.486 -5.734 1.00 0.00 C ATOM 313 CE2 TYR A 23 8.065 1.876 -5.181 1.00 0.00 C ATOM 314 CZ TYR A 23 7.635 2.965 -5.873 1.00 0.00 C ATOM 315 OH TYR A 23 8.494 3.561 -6.744 1.00 0.00 O ATOM 0 H TYR A 23 3.412 0.334 -1.190 1.00 0.00 H new ATOM 0 HA TYR A 23 5.629 2.310 -1.445 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.290 0.083 -2.875 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.951 0.947 -3.605 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.481 3.250 -4.682 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.473 0.378 -3.698 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.084 4.353 -6.302 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.065 1.493 -5.320 1.00 0.00 H new ATOM 0 HH TYR A 23 9.349 3.083 -6.739 1.00 0.00 H new ATOM 325 N CYS A 24 4.239 4.176 -2.264 1.00 0.00 N ATOM 326 CA CYS A 24 3.404 5.340 -2.513 1.00 0.00 C ATOM 327 C CYS A 24 3.906 6.029 -3.783 1.00 0.00 C ATOM 328 O CYS A 24 5.089 6.348 -3.894 1.00 0.00 O ATOM 329 CB CYS A 24 3.386 6.290 -1.315 1.00 0.00 C ATOM 330 SG CYS A 24 3.817 5.517 0.286 1.00 0.00 S ATOM 0 H CYS A 24 5.242 4.364 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 24 2.370 5.025 -2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.082 7.107 -1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.392 6.730 -1.234 1.00 0.00 H new ATOM 335 N ARG A 25 2.982 6.240 -4.709 1.00 0.00 N ATOM 336 CA ARG A 25 3.316 6.887 -5.966 1.00 0.00 C ATOM 337 C ARG A 25 3.776 8.324 -5.717 1.00 0.00 C ATOM 338 O ARG A 25 4.906 8.684 -6.048 1.00 0.00 O ATOM 339 CB ARG A 25 2.115 6.900 -6.915 1.00 0.00 C ATOM 340 CG ARG A 25 2.333 7.890 -8.061 1.00 0.00 C ATOM 341 CD ARG A 25 3.714 7.702 -8.692 1.00 0.00 C ATOM 342 NE ARG A 25 4.035 6.260 -8.788 1.00 0.00 N ATOM 343 CZ ARG A 25 4.840 5.731 -9.720 1.00 0.00 C ATOM 344 NH1 ARG A 25 5.411 6.521 -10.639 1.00 0.00 N ATOM 345 NH2 ARG A 25 5.075 4.412 -9.731 1.00 0.00 N ATOM 0 H ARG A 25 2.002 5.974 -4.614 1.00 0.00 H new ATOM 0 HA ARG A 25 4.123 6.318 -6.428 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.955 5.900 -7.319 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.214 7.169 -6.364 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.561 7.751 -8.818 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.235 8.910 -7.689 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.734 8.154 -9.684 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.469 8.212 -8.093 1.00 0.00 H new ATOM 0 HE ARG A 25 3.618 5.630 -8.103 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.233 7.525 -10.630 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.024 6.118 -11.348 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.641 3.811 -9.030 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.688 4.009 -10.440 1.00 0.00 H new ATOM 359 N PHE A 26 2.879 9.107 -5.138 1.00 0.00 N ATOM 360 CA PHE A 26 3.180 10.498 -4.842 1.00 0.00 C ATOM 361 C PHE A 26 3.760 10.646 -3.434 1.00 0.00 C ATOM 362 O PHE A 26 4.304 9.692 -2.880 1.00 0.00 O ATOM 363 CB PHE A 26 1.859 11.267 -4.919 1.00 0.00 C ATOM 364 CG PHE A 26 1.987 12.660 -5.540 1.00 0.00 C ATOM 365 CD1 PHE A 26 3.196 13.280 -5.579 1.00 0.00 C ATOM 366 CD2 PHE A 26 0.889 13.279 -6.051 1.00 0.00 C ATOM 367 CE1 PHE A 26 3.314 14.572 -6.154 1.00 0.00 C ATOM 368 CE2 PHE A 26 1.006 14.573 -6.627 1.00 0.00 C ATOM 369 CZ PHE A 26 2.216 15.191 -6.667 1.00 0.00 C ATOM 0 H PHE A 26 1.943 8.806 -4.866 1.00 0.00 H new ATOM 0 HA PHE A 26 3.915 10.879 -5.551 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.145 10.685 -5.501 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.448 11.364 -3.914 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.068 12.789 -5.172 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.072 12.787 -6.019 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.275 15.064 -6.184 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.134 15.065 -7.033 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.306 16.174 -7.106 1.00 0.00 H new ATOM 379 N PHE A 27 3.627 11.849 -2.896 1.00 0.00 N ATOM 380 CA PHE A 27 4.131 12.133 -1.564 1.00 0.00 C ATOM 381 C PHE A 27 3.198 11.567 -0.492 1.00 0.00 C ATOM 382 O PHE A 27 3.585 10.679 0.266 1.00 0.00 O ATOM 383 CB PHE A 27 4.186 13.656 -1.423 1.00 0.00 C ATOM 384 CG PHE A 27 5.210 14.150 -0.399 1.00 0.00 C ATOM 385 CD1 PHE A 27 6.533 14.163 -0.713 1.00 0.00 C ATOM 386 CD2 PHE A 27 4.797 14.575 0.825 1.00 0.00 C ATOM 387 CE1 PHE A 27 7.484 14.621 0.237 1.00 0.00 C ATOM 388 CE2 PHE A 27 5.749 15.033 1.775 1.00 0.00 C ATOM 389 CZ PHE A 27 7.072 15.046 1.460 1.00 0.00 C ATOM 0 H PHE A 27 3.177 12.639 -3.359 1.00 0.00 H new ATOM 0 HA PHE A 27 5.112 11.676 -1.432 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.419 14.092 -2.394 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.199 14.020 -1.139 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.861 13.825 -1.685 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.746 14.564 1.075 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.535 14.631 -0.013 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.422 15.371 2.747 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.795 15.394 2.182 1.00 0.00 H new ATOM 399 N ASN A 28 1.988 12.105 -0.462 1.00 0.00 N ATOM 400 CA ASN A 28 0.996 11.663 0.505 1.00 0.00 C ATOM 401 C ASN A 28 -0.397 11.769 -0.115 1.00 0.00 C ATOM 402 O ASN A 28 -1.153 12.689 0.201 1.00 0.00 O ATOM 403 CB ASN A 28 1.024 12.538 1.760 1.00 0.00 C ATOM 404 CG ASN A 28 0.637 11.730 3.000 1.00 0.00 C ATOM 405 OD1 ASN A 28 -0.354 11.020 3.027 1.00 0.00 O ATOM 406 ND2 ASN A 28 1.475 11.876 4.024 1.00 0.00 N ATOM 0 H ASN A 28 1.671 12.843 -1.091 1.00 0.00 H new ATOM 0 HA ASN A 28 1.226 10.633 0.778 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.021 12.959 1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.338 13.376 1.639 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.305 11.377 4.897 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.287 12.487 3.935 1.00 0.00 H new ATOM 413 N ALA A 29 -0.697 10.817 -0.987 1.00 0.00 N ATOM 414 CA ALA A 29 -1.988 10.792 -1.654 1.00 0.00 C ATOM 415 C ALA A 29 -2.301 9.362 -2.098 1.00 0.00 C ATOM 416 O ALA A 29 -3.442 8.916 -2.010 1.00 0.00 O ATOM 417 CB ALA A 29 -1.977 11.778 -2.823 1.00 0.00 C ATOM 0 H ALA A 29 -0.068 10.057 -1.247 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.779 11.104 -0.972 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.945 11.760 -3.324 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.781 12.783 -2.449 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.197 11.495 -3.530 1.00 0.00 H new ATOM 423 N PHE A 30 -1.264 8.683 -2.567 1.00 0.00 N ATOM 424 CA PHE A 30 -1.413 7.313 -3.027 1.00 0.00 C ATOM 425 C PHE A 30 -0.344 6.409 -2.410 1.00 0.00 C ATOM 426 O PHE A 30 0.834 6.509 -2.753 1.00 0.00 O ATOM 427 CB PHE A 30 -1.237 7.328 -4.546 1.00 0.00 C ATOM 428 CG PHE A 30 -2.489 7.756 -5.314 1.00 0.00 C ATOM 429 CD1 PHE A 30 -2.889 9.056 -5.292 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.202 6.837 -6.018 1.00 0.00 C ATOM 431 CE1 PHE A 30 -4.051 9.454 -6.004 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.365 7.235 -6.731 1.00 0.00 C ATOM 433 CZ PHE A 30 -4.764 8.535 -6.709 1.00 0.00 C ATOM 0 H PHE A 30 -0.317 9.056 -2.638 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.390 6.927 -2.736 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.419 8.003 -4.800 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.943 6.332 -4.877 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.322 9.786 -4.733 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.885 5.805 -6.035 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.369 10.486 -5.986 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.932 6.505 -7.290 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.647 8.838 -7.252 1.00 0.00 H new ATOM 443 N CYS A 31 -0.791 5.546 -1.510 1.00 0.00 N ATOM 444 CA CYS A 31 0.111 4.624 -0.843 1.00 0.00 C ATOM 445 C CYS A 31 -0.649 3.329 -0.554 1.00 0.00 C ATOM 446 O CYS A 31 -1.648 3.339 0.164 1.00 0.00 O ATOM 447 CB CYS A 31 0.703 5.234 0.429 1.00 0.00 C ATOM 448 SG CYS A 31 2.285 4.492 0.974 1.00 0.00 S ATOM 0 H CYS A 31 -1.768 5.466 -1.227 1.00 0.00 H new ATOM 0 HA CYS A 31 0.959 4.408 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.856 6.301 0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.025 5.136 1.235 1.00 0.00 H new ATOM 453 N TYR A 32 -0.149 2.244 -1.129 1.00 0.00 N ATOM 454 CA TYR A 32 -0.770 0.944 -0.943 1.00 0.00 C ATOM 455 C TYR A 32 0.282 -0.167 -0.928 1.00 0.00 C ATOM 456 O TYR A 32 1.472 0.100 -0.764 1.00 0.00 O ATOM 457 CB TYR A 32 -1.693 0.741 -2.146 1.00 0.00 C ATOM 458 CG TYR A 32 -1.519 1.788 -3.248 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.278 1.990 -3.819 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.601 2.533 -3.670 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.115 2.975 -4.856 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.437 3.519 -4.707 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.203 3.692 -5.248 1.00 0.00 C ATOM 464 OH TYR A 32 -1.048 4.621 -6.227 1.00 0.00 O ATOM 0 H TYR A 32 0.679 2.239 -1.724 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.306 0.906 0.005 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.512 -0.248 -2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.728 0.757 -1.804 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.570 1.409 -3.488 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.571 2.377 -3.222 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.849 3.141 -5.313 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.276 4.108 -5.047 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.625 4.395 -6.986 1.00 0.00 H new ATOM 474 N CYS A 33 -0.195 -1.391 -1.100 1.00 0.00 N ATOM 475 CA CYS A 33 0.689 -2.545 -1.108 1.00 0.00 C ATOM 476 C CYS A 33 1.103 -2.822 -2.554 1.00 0.00 C ATOM 477 O CYS A 33 0.552 -3.709 -3.203 1.00 0.00 O ATOM 478 CB CYS A 33 0.031 -3.765 -0.459 1.00 0.00 C ATOM 479 SG CYS A 33 0.241 -3.875 1.356 1.00 0.00 S ATOM 0 H CYS A 33 -1.182 -1.609 -1.235 1.00 0.00 H new ATOM 0 HA CYS A 33 1.576 -2.332 -0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.035 -3.750 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.442 -4.667 -0.914 1.00 0.00 H new ATOM 484 N ARG A 34 2.072 -2.045 -3.016 1.00 0.00 N ATOM 485 CA ARG A 34 2.567 -2.196 -4.374 1.00 0.00 C ATOM 486 C ARG A 34 4.056 -2.553 -4.359 1.00 0.00 C ATOM 487 O ARG A 34 4.420 -3.702 -4.118 1.00 0.00 O ATOM 488 CB ARG A 34 2.367 -0.911 -5.180 1.00 0.00 C ATOM 489 CG ARG A 34 0.976 -0.875 -5.818 1.00 0.00 C ATOM 490 CD ARG A 34 1.075 -0.747 -7.339 1.00 0.00 C ATOM 491 NE ARG A 34 2.164 -1.607 -7.850 1.00 0.00 N ATOM 492 CZ ARG A 34 2.125 -2.946 -7.853 1.00 0.00 C ATOM 493 NH1 ARG A 34 1.051 -3.587 -7.370 1.00 0.00 N ATOM 494 NH2 ARG A 34 3.161 -3.645 -8.337 1.00 0.00 N ATOM 0 H ARG A 34 2.527 -1.310 -2.475 1.00 0.00 H new ATOM 0 HA ARG A 34 2.001 -2.999 -4.846 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.495 -0.046 -4.530 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.129 -0.842 -5.956 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.430 -1.783 -5.560 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.408 -0.036 -5.415 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.129 -1.033 -7.798 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.262 0.291 -7.613 1.00 0.00 H new ATOM 0 HE ARG A 34 2.997 -1.152 -8.224 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.263 -3.055 -7.000 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.022 -4.607 -7.373 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.979 -3.157 -8.703 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.132 -4.665 -8.339 1.00 0.00 H new