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+ -162:sc=-0.00361 (180deg=-0.0822) USER MOD Single : A 5 HIS : no HD1:sc= -0.062 X(o=-0.062,f=-0.22) USER MOD Single : A 7 SER OG : rot -160:sc= -0.0424 USER MOD Single : A 11 GLN : amide:sc= -6.8! C(o=-6.8!,f=-5.3!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 130:sc= 0.0593 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.367 -7.791 8.429 1.00 0.00 N ATOM 2 CA CYS A 1 -2.539 -7.564 7.258 1.00 0.00 C ATOM 3 C CYS A 1 -3.268 -6.584 6.335 1.00 0.00 C ATOM 4 O CYS A 1 -4.320 -6.057 6.693 1.00 0.00 O ATOM 5 CB CYS A 1 -2.196 -8.872 6.543 1.00 0.00 C ATOM 6 SG CYS A 1 -3.638 -9.790 5.890 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.786 -8.193 9.192 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.777 -6.889 8.745 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.132 -8.454 8.190 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.586 -7.133 7.564 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.519 -8.652 5.718 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.655 -9.517 7.235 1.00 0.00 H new ATOM 11 N VAL A 2 -2.682 -6.372 5.167 1.00 0.00 N ATOM 12 CA VAL A 2 -3.264 -5.465 4.192 1.00 0.00 C ATOM 13 C VAL A 2 -3.173 -6.095 2.801 1.00 0.00 C ATOM 14 O VAL A 2 -2.193 -6.764 2.479 1.00 0.00 O ATOM 15 CB VAL A 2 -2.580 -4.099 4.275 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.188 -3.596 2.883 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.472 -3.083 4.994 1.00 0.00 C ATOM 0 H VAL A 2 -1.810 -6.812 4.873 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.320 -5.298 4.406 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.667 -4.216 4.858 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.704 -2.623 2.971 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.500 -4.304 2.421 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.081 -3.502 2.265 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.963 -2.120 5.040 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.410 -2.972 4.449 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.679 -3.432 6.005 1.00 0.00 H new ATOM 27 N ARG A 3 -4.211 -5.857 2.010 1.00 0.00 N ATOM 28 CA ARG A 3 -4.263 -6.392 0.660 1.00 0.00 C ATOM 29 C ARG A 3 -3.330 -5.602 -0.259 1.00 0.00 C ATOM 30 O ARG A 3 -2.828 -4.544 0.119 1.00 0.00 O ATOM 31 CB ARG A 3 -5.684 -6.339 0.101 1.00 0.00 C ATOM 32 CG ARG A 3 -6.321 -7.731 0.090 1.00 0.00 C ATOM 33 CD ARG A 3 -7.130 -7.974 1.366 1.00 0.00 C ATOM 34 NE ARG A 3 -6.239 -7.920 2.547 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.645 -8.132 3.805 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.931 -8.412 4.055 1.00 0.00 N ATOM 37 NH2 ARG A 3 -5.767 -8.062 4.815 1.00 0.00 N ATOM 0 H ARG A 3 -5.022 -5.301 2.279 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.941 -7.433 0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.290 -5.662 0.703 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.666 -5.935 -0.911 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.969 -7.831 -0.780 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.544 -8.490 -0.002 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.915 -7.223 1.457 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.622 -8.945 1.315 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.253 -7.708 2.392 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.600 -8.464 3.287 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.241 -8.574 5.013 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.788 -7.847 4.626 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.078 -8.224 5.773 1.00 0.00 H new ATOM 51 N LEU A 4 -3.125 -6.146 -1.450 1.00 0.00 N ATOM 52 CA LEU A 4 -2.259 -5.505 -2.427 1.00 0.00 C ATOM 53 C LEU A 4 -2.876 -4.169 -2.846 1.00 0.00 C ATOM 54 O LEU A 4 -2.237 -3.124 -2.736 1.00 0.00 O ATOM 55 CB LEU A 4 -1.982 -6.449 -3.598 1.00 0.00 C ATOM 56 CG LEU A 4 -0.671 -6.216 -4.350 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.131 -7.513 -4.472 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.929 -5.573 -5.715 1.00 0.00 C ATOM 0 H LEU A 4 -3.543 -7.023 -1.761 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.285 -5.285 -1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.986 -7.472 -3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.805 -6.367 -4.308 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.067 -5.517 -3.772 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.058 -7.318 -5.011 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.363 -7.893 -3.477 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.456 -8.254 -5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.019 -5.418 -6.229 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.563 -6.229 -6.312 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.428 -4.614 -5.577 1.00 0.00 H new ATOM 70 N HIS A 5 -4.111 -4.246 -3.320 1.00 0.00 N ATOM 71 CA HIS A 5 -4.821 -3.056 -3.758 1.00 0.00 C ATOM 72 C HIS A 5 -5.491 -2.387 -2.555 1.00 0.00 C ATOM 73 O HIS A 5 -6.658 -2.004 -2.625 1.00 0.00 O ATOM 74 CB HIS A 5 -5.809 -3.392 -4.876 1.00 0.00 C ATOM 75 CG HIS A 5 -5.531 -2.679 -6.177 1.00 0.00 C ATOM 76 ND1 HIS A 5 -5.292 -1.317 -6.249 1.00 0.00 N ATOM 77 CD2 HIS A 5 -5.455 -3.153 -7.455 1.00 0.00 C ATOM 78 CE1 HIS A 5 -5.084 -0.997 -7.519 1.00 0.00 C ATOM 79 NE2 HIS A 5 -5.185 -2.135 -8.262 1.00 0.00 N ATOM 0 H HIS A 5 -4.638 -5.114 -3.410 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.114 -2.342 -4.181 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.790 -4.468 -5.052 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.816 -3.141 -4.544 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.591 -4.181 -7.757 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -4.872 -0.008 -7.898 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.071 -2.194 -9.274 1.00 0.00 H new ATOM 88 N GLU A 6 -4.723 -2.269 -1.482 1.00 0.00 N ATOM 89 CA GLU A 6 -5.229 -1.652 -0.266 1.00 0.00 C ATOM 90 C GLU A 6 -4.182 -0.704 0.322 1.00 0.00 C ATOM 91 O GLU A 6 -3.178 -1.149 0.877 1.00 0.00 O ATOM 92 CB GLU A 6 -5.644 -2.713 0.754 1.00 0.00 C ATOM 93 CG GLU A 6 -7.000 -3.321 0.393 1.00 0.00 C ATOM 94 CD GLU A 6 -7.670 -3.937 1.622 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.525 -3.338 2.709 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.312 -4.996 1.448 1.00 0.00 O ATOM 0 H GLU A 6 -3.756 -2.589 -1.428 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.116 -1.071 -0.517 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.889 -3.498 0.795 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.694 -2.267 1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.646 -2.552 -0.030 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.868 -4.084 -0.374 1.00 0.00 H new ATOM 103 N SER A 7 -4.452 0.585 0.183 1.00 0.00 N ATOM 104 CA SER A 7 -3.547 1.600 0.695 1.00 0.00 C ATOM 105 C SER A 7 -2.948 1.144 2.027 1.00 0.00 C ATOM 106 O SER A 7 -3.557 0.351 2.744 1.00 0.00 O ATOM 107 CB SER A 7 -4.262 2.941 0.865 1.00 0.00 C ATOM 108 OG SER A 7 -3.858 3.615 2.054 1.00 0.00 O ATOM 0 H SER A 7 -5.286 0.951 -0.277 1.00 0.00 H new ATOM 0 HA SER A 7 -2.744 1.738 -0.029 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.056 3.574 0.002 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.339 2.777 0.890 1.00 0.00 H new ATOM 0 HG SER A 7 -4.533 4.282 2.297 1.00 0.00 H new ATOM 114 N CYS A 8 -1.765 1.663 2.316 1.00 0.00 N ATOM 115 CA CYS A 8 -1.078 1.319 3.550 1.00 0.00 C ATOM 116 C CYS A 8 -0.903 2.597 4.374 1.00 0.00 C ATOM 117 O CYS A 8 -0.354 2.559 5.475 1.00 0.00 O ATOM 118 CB CYS A 8 0.259 0.627 3.279 1.00 0.00 C ATOM 119 SG CYS A 8 0.893 0.824 1.572 1.00 0.00 S ATOM 0 H CYS A 8 -1.264 2.319 1.717 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.675 0.602 4.114 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.002 1.017 3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.151 -0.437 3.491 1.00 0.00 H new ATOM 124 N LEU A 9 -1.381 3.697 3.811 1.00 0.00 N ATOM 125 CA LEU A 9 -1.283 4.983 4.480 1.00 0.00 C ATOM 126 C LEU A 9 -1.500 4.788 5.983 1.00 0.00 C ATOM 127 O LEU A 9 -2.579 4.380 6.410 1.00 0.00 O ATOM 128 CB LEU A 9 -2.244 5.990 3.846 1.00 0.00 C ATOM 129 CG LEU A 9 -1.671 6.838 2.709 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.738 7.765 2.124 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.434 7.611 3.172 1.00 0.00 C ATOM 0 H LEU A 9 -1.837 3.724 2.899 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.286 5.405 4.353 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.110 5.447 3.467 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.604 6.660 4.627 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.353 6.168 1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.304 8.356 1.318 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.563 7.169 1.733 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.108 8.431 2.903 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.046 8.206 2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.704 8.270 3.997 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.331 6.909 3.504 1.00 0.00 H new ATOM 143 N GLY A 10 -0.456 5.090 6.742 1.00 0.00 N ATOM 144 CA GLY A 10 -0.520 4.953 8.187 1.00 0.00 C ATOM 145 C GLY A 10 -1.155 3.619 8.586 1.00 0.00 C ATOM 146 O GLY A 10 -2.224 3.593 9.192 1.00 0.00 O ATOM 0 H GLY A 10 0.437 5.428 6.384 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.484 5.022 8.607 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.099 5.775 8.608 1.00 0.00 H new ATOM 150 N GLN A 11 -0.469 2.543 8.226 1.00 0.00 N ATOM 151 CA GLN A 11 -0.952 1.210 8.538 1.00 0.00 C ATOM 152 C GLN A 11 -0.321 0.706 9.839 1.00 0.00 C ATOM 153 O GLN A 11 0.590 1.335 10.374 1.00 0.00 O ATOM 154 CB GLN A 11 -0.675 0.242 7.387 1.00 0.00 C ATOM 155 CG GLN A 11 -1.981 -0.253 6.760 1.00 0.00 C ATOM 156 CD GLN A 11 -2.528 -1.463 7.522 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.448 -1.364 8.317 1.00 0.00 O ATOM 158 NE2 GLN A 11 -1.913 -2.607 7.233 1.00 0.00 N ATOM 0 H GLN A 11 0.417 2.569 7.721 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.032 1.261 8.676 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.068 0.737 6.629 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.098 -0.607 7.752 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.719 0.549 6.766 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.810 -0.522 5.718 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.149 -2.619 6.557 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.205 -3.472 7.687 1.00 0.00 H new ATOM 167 N GLN A 12 -0.834 -0.421 10.310 1.00 0.00 N ATOM 168 CA GLN A 12 -0.331 -1.016 11.538 1.00 0.00 C ATOM 169 C GLN A 12 -0.084 -2.512 11.340 1.00 0.00 C ATOM 170 O GLN A 12 0.394 -3.190 12.248 1.00 0.00 O ATOM 171 CB GLN A 12 -1.296 -0.767 12.701 1.00 0.00 C ATOM 172 CG GLN A 12 -0.533 -0.403 13.977 1.00 0.00 C ATOM 173 CD GLN A 12 -1.444 -0.487 15.202 1.00 0.00 C ATOM 174 OE1 GLN A 12 -2.629 -0.199 15.148 1.00 0.00 O ATOM 175 NE2 GLN A 12 -0.828 -0.894 16.307 1.00 0.00 N ATOM 0 H GLN A 12 -1.592 -0.938 9.864 1.00 0.00 H new ATOM 0 HA GLN A 12 0.618 -0.542 11.788 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.984 0.038 12.442 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.899 -1.658 12.875 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.315 -1.076 14.103 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.129 0.605 13.888 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.167 -1.119 16.283 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.350 -0.981 17.179 1.00 0.00 H new ATOM 184 N VAL A 13 -0.421 -2.983 10.149 1.00 0.00 N ATOM 185 CA VAL A 13 -0.241 -4.387 9.822 1.00 0.00 C ATOM 186 C VAL A 13 0.489 -4.505 8.482 1.00 0.00 C ATOM 187 O VAL A 13 0.421 -3.600 7.652 1.00 0.00 O ATOM 188 CB VAL A 13 -1.593 -5.104 9.830 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.569 -6.310 10.772 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.722 -4.140 10.200 1.00 0.00 C ATOM 0 H VAL A 13 -0.818 -2.418 9.399 1.00 0.00 H new ATOM 0 HA VAL A 13 0.377 -4.877 10.574 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.784 -5.472 8.822 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.542 -6.801 10.759 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.803 -7.013 10.444 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.345 -5.976 11.785 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.672 -4.674 10.198 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.539 -3.729 11.193 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.761 -3.329 9.473 1.00 0.00 H new ATOM 200 N PRO A 14 1.192 -5.657 8.309 1.00 0.00 N ATOM 201 CA PRO A 14 1.934 -5.903 7.085 1.00 0.00 C ATOM 202 C PRO A 14 0.992 -6.265 5.936 1.00 0.00 C ATOM 203 O PRO A 14 -0.223 -6.315 6.116 1.00 0.00 O ATOM 204 CB PRO A 14 2.905 -7.021 7.433 1.00 0.00 C ATOM 205 CG PRO A 14 2.354 -7.674 8.690 1.00 0.00 C ATOM 206 CD PRO A 14 1.297 -6.750 9.271 1.00 0.00 C ATOM 0 HA PRO A 14 2.471 -5.022 6.733 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.979 -7.742 6.619 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.908 -6.629 7.604 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.923 -8.648 8.457 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.152 -7.843 9.413 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.344 -7.265 9.391 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.588 -6.384 10.256 1.00 0.00 H new ATOM 214 N CYS A 15 1.589 -6.505 4.777 1.00 0.00 N ATOM 215 CA CYS A 15 0.818 -6.860 3.598 1.00 0.00 C ATOM 216 C CYS A 15 0.735 -8.386 3.519 1.00 0.00 C ATOM 217 O CYS A 15 1.760 -9.067 3.523 1.00 0.00 O ATOM 218 CB CYS A 15 1.417 -6.254 2.327 1.00 0.00 C ATOM 219 SG CYS A 15 0.191 -5.738 1.071 1.00 0.00 S ATOM 0 H CYS A 15 2.597 -6.460 4.630 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.187 -6.447 3.680 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.019 -5.389 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.092 -6.982 1.878 1.00 0.00 H new ATOM 224 N CYS A 16 -0.493 -8.878 3.449 1.00 0.00 N ATOM 225 CA CYS A 16 -0.722 -10.310 3.368 1.00 0.00 C ATOM 226 C CYS A 16 0.062 -10.856 2.173 1.00 0.00 C ATOM 227 O CYS A 16 0.453 -12.022 2.163 1.00 0.00 O ATOM 228 CB CYS A 16 -2.212 -10.640 3.272 1.00 0.00 C ATOM 229 SG CYS A 16 -2.950 -11.319 4.803 1.00 0.00 S ATOM 0 H CYS A 16 -1.340 -8.310 3.447 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.369 -10.789 4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.753 -9.735 2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.359 -11.358 2.465 1.00 0.00 H new ATOM 234 N ASP A 17 0.269 -9.986 1.194 1.00 0.00 N ATOM 235 CA ASP A 17 0.998 -10.367 -0.003 1.00 0.00 C ATOM 236 C ASP A 17 2.484 -10.057 0.191 1.00 0.00 C ATOM 237 O ASP A 17 2.851 -8.923 0.491 1.00 0.00 O ATOM 238 CB ASP A 17 0.508 -9.582 -1.221 1.00 0.00 C ATOM 239 CG ASP A 17 -0.852 -10.020 -1.768 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.804 -10.058 -0.958 1.00 0.00 O ATOM 241 OD2 ASP A 17 -0.908 -10.309 -2.983 1.00 0.00 O ATOM 0 H ASP A 17 -0.056 -9.019 1.206 1.00 0.00 H new ATOM 0 HA ASP A 17 0.836 -11.432 -0.171 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.453 -8.526 -0.956 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.249 -9.673 -2.015 1.00 0.00 H new ATOM 246 N PRO A 18 3.320 -11.115 0.007 1.00 0.00 N ATOM 247 CA PRO A 18 4.758 -10.967 0.160 1.00 0.00 C ATOM 248 C PRO A 18 5.363 -10.235 -1.040 1.00 0.00 C ATOM 249 O PRO A 18 6.387 -9.566 -0.911 1.00 0.00 O ATOM 250 CB PRO A 18 5.284 -12.385 0.318 1.00 0.00 C ATOM 251 CG PRO A 18 4.190 -13.297 -0.213 1.00 0.00 C ATOM 252 CD PRO A 18 2.920 -12.473 -0.348 1.00 0.00 C ATOM 0 HA PRO A 18 5.030 -10.357 1.022 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.211 -12.522 -0.239 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.504 -12.606 1.362 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.477 -13.716 -1.177 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.030 -14.136 0.464 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.525 -12.517 -1.363 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.137 -12.841 0.315 1.00 0.00 H new ATOM 260 N ALA A 19 4.705 -10.388 -2.180 1.00 0.00 N ATOM 261 CA ALA A 19 5.165 -9.750 -3.401 1.00 0.00 C ATOM 262 C ALA A 19 4.491 -8.385 -3.544 1.00 0.00 C ATOM 263 O ALA A 19 4.252 -7.921 -4.658 1.00 0.00 O ATOM 264 CB ALA A 19 4.885 -10.668 -4.593 1.00 0.00 C ATOM 0 H ALA A 19 3.857 -10.945 -2.283 1.00 0.00 H new ATOM 0 HA ALA A 19 6.241 -9.582 -3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.230 -10.190 -5.510 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.411 -11.613 -4.456 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.814 -10.857 -4.663 1.00 0.00 H new ATOM 270 N ALA A 20 4.204 -7.779 -2.401 1.00 0.00 N ATOM 271 CA ALA A 20 3.561 -6.477 -2.385 1.00 0.00 C ATOM 272 C ALA A 20 4.474 -5.472 -1.680 1.00 0.00 C ATOM 273 O ALA A 20 5.061 -5.782 -0.644 1.00 0.00 O ATOM 274 CB ALA A 20 2.191 -6.591 -1.713 1.00 0.00 C ATOM 0 H ALA A 20 4.405 -8.166 -1.479 1.00 0.00 H new ATOM 0 HA ALA A 20 3.396 -6.118 -3.401 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.709 -5.613 -1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.571 -7.295 -2.268 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.316 -6.946 -0.690 1.00 0.00 H new ATOM 280 N THR A 21 4.565 -4.289 -2.270 1.00 0.00 N ATOM 281 CA THR A 21 5.397 -3.236 -1.711 1.00 0.00 C ATOM 282 C THR A 21 4.580 -1.956 -1.519 1.00 0.00 C ATOM 283 O THR A 21 3.971 -1.457 -2.462 1.00 0.00 O ATOM 284 CB THR A 21 6.608 -3.052 -2.628 1.00 0.00 C ATOM 285 OG1 THR A 21 7.708 -3.501 -1.843 1.00 0.00 O ATOM 286 CG2 THR A 21 6.919 -1.578 -2.898 1.00 0.00 C ATOM 0 H THR A 21 4.077 -4.036 -3.129 1.00 0.00 H new ATOM 0 HA THR A 21 5.761 -3.504 -0.719 1.00 0.00 H new ATOM 0 HB THR A 21 6.429 -3.564 -3.573 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.535 -3.418 -2.362 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.787 -1.503 -3.554 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.061 -1.107 -3.377 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.132 -1.073 -1.956 1.00 0.00 H new ATOM 294 N CYS A 22 4.593 -1.463 -0.290 1.00 0.00 N ATOM 295 CA CYS A 22 3.862 -0.251 0.039 1.00 0.00 C ATOM 296 C CYS A 22 4.428 0.894 -0.802 1.00 0.00 C ATOM 297 O CYS A 22 5.230 1.689 -0.313 1.00 0.00 O ATOM 298 CB CYS A 22 3.920 0.057 1.537 1.00 0.00 C ATOM 299 SG CYS A 22 2.860 1.448 2.076 1.00 0.00 S ATOM 0 H CYS A 22 5.099 -1.881 0.491 1.00 0.00 H new ATOM 0 HA CYS A 22 2.806 -0.385 -0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.630 -0.837 2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.952 0.279 1.808 1.00 0.00 H new ATOM 304 N TYR A 23 3.989 0.944 -2.050 1.00 0.00 N ATOM 305 CA TYR A 23 4.443 1.979 -2.963 1.00 0.00 C ATOM 306 C TYR A 23 3.476 3.165 -2.971 1.00 0.00 C ATOM 307 O TYR A 23 2.262 2.981 -2.904 1.00 0.00 O ATOM 308 CB TYR A 23 4.457 1.339 -4.353 1.00 0.00 C ATOM 309 CG TYR A 23 5.306 2.095 -5.376 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.675 2.163 -5.222 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.702 2.707 -6.457 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.474 2.874 -6.185 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.501 3.417 -7.421 1.00 0.00 C ATOM 314 CZ TYR A 23 6.848 3.466 -7.238 1.00 0.00 C ATOM 315 OH TYR A 23 7.603 4.139 -8.148 1.00 0.00 O ATOM 0 H TYR A 23 3.323 0.284 -2.451 1.00 0.00 H new ATOM 0 HA TYR A 23 5.423 2.352 -2.664 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.831 0.319 -4.268 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.434 1.274 -4.722 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.148 1.682 -4.378 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.630 2.653 -6.579 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.547 2.936 -6.074 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.041 3.900 -8.271 1.00 0.00 H new ATOM 0 HH TYR A 23 7.369 3.841 -9.052 1.00 0.00 H new ATOM 325 N CYS A 24 4.051 4.355 -3.054 1.00 0.00 N ATOM 326 CA CYS A 24 3.255 5.571 -3.070 1.00 0.00 C ATOM 327 C CYS A 24 3.626 6.371 -4.322 1.00 0.00 C ATOM 328 O CYS A 24 4.806 6.586 -4.597 1.00 0.00 O ATOM 329 CB CYS A 24 3.447 6.391 -1.793 1.00 0.00 C ATOM 330 SG CYS A 24 4.031 5.433 -0.346 1.00 0.00 S ATOM 0 H CYS A 24 5.058 4.504 -3.111 1.00 0.00 H new ATOM 0 HA CYS A 24 2.196 5.314 -3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.161 7.189 -1.995 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.500 6.867 -1.538 1.00 0.00 H new ATOM 335 N ARG A 25 2.598 6.787 -5.045 1.00 0.00 N ATOM 336 CA ARG A 25 2.800 7.558 -6.260 1.00 0.00 C ATOM 337 C ARG A 25 3.337 8.950 -5.923 1.00 0.00 C ATOM 338 O ARG A 25 4.167 9.493 -6.650 1.00 0.00 O ATOM 339 CB ARG A 25 1.496 7.698 -7.047 1.00 0.00 C ATOM 340 CG ARG A 25 1.693 7.302 -8.511 1.00 0.00 C ATOM 341 CD ARG A 25 2.965 7.934 -9.084 1.00 0.00 C ATOM 342 NE ARG A 25 4.058 6.937 -9.112 1.00 0.00 N ATOM 343 CZ ARG A 25 5.103 6.992 -9.949 1.00 0.00 C ATOM 344 NH1 ARG A 25 5.202 7.993 -10.833 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.048 6.043 -9.901 1.00 0.00 N ATOM 0 H ARG A 25 1.622 6.605 -4.813 1.00 0.00 H new ATOM 0 HA ARG A 25 3.526 7.024 -6.874 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.727 7.070 -6.597 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.141 8.727 -6.990 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.753 6.217 -8.593 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.830 7.619 -9.096 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.775 8.305 -10.091 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.259 8.791 -8.479 1.00 0.00 H new ATOM 0 HE ARG A 25 4.013 6.160 -8.453 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.482 8.714 -10.870 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.998 8.034 -11.470 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.971 5.280 -9.228 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.844 6.083 -10.537 1.00 0.00 H new ATOM 359 N PHE A 26 2.840 9.489 -4.819 1.00 0.00 N ATOM 360 CA PHE A 26 3.260 10.808 -4.377 1.00 0.00 C ATOM 361 C PHE A 26 3.982 10.730 -3.030 1.00 0.00 C ATOM 362 O PHE A 26 4.370 9.650 -2.591 1.00 0.00 O ATOM 363 CB PHE A 26 1.992 11.649 -4.214 1.00 0.00 C ATOM 364 CG PHE A 26 1.971 12.914 -5.073 1.00 0.00 C ATOM 365 CD1 PHE A 26 3.119 13.611 -5.285 1.00 0.00 C ATOM 366 CD2 PHE A 26 0.803 13.344 -5.624 1.00 0.00 C ATOM 367 CE1 PHE A 26 3.099 14.787 -6.083 1.00 0.00 C ATOM 368 CE2 PHE A 26 0.784 14.519 -6.420 1.00 0.00 C ATOM 369 CZ PHE A 26 1.931 15.216 -6.632 1.00 0.00 C ATOM 0 H PHE A 26 2.151 9.037 -4.218 1.00 0.00 H new ATOM 0 HA PHE A 26 3.947 11.243 -5.103 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.127 11.036 -4.467 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.888 11.932 -3.166 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.046 13.271 -4.847 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.109 12.791 -5.456 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.011 15.340 -6.253 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.143 14.859 -6.858 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.915 16.111 -7.237 1.00 0.00 H new ATOM 379 N PHE A 27 4.141 11.891 -2.412 1.00 0.00 N ATOM 380 CA PHE A 27 4.810 11.969 -1.125 1.00 0.00 C ATOM 381 C PHE A 27 3.865 11.571 0.009 1.00 0.00 C ATOM 382 O PHE A 27 4.230 10.781 0.879 1.00 0.00 O ATOM 383 CB PHE A 27 5.238 13.425 -0.929 1.00 0.00 C ATOM 384 CG PHE A 27 6.687 13.592 -0.472 1.00 0.00 C ATOM 385 CD1 PHE A 27 7.701 13.090 -1.227 1.00 0.00 C ATOM 386 CD2 PHE A 27 6.963 14.243 0.690 1.00 0.00 C ATOM 387 CE1 PHE A 27 9.047 13.244 -0.802 1.00 0.00 C ATOM 388 CE2 PHE A 27 8.309 14.397 1.115 1.00 0.00 C ATOM 389 CZ PHE A 27 9.323 13.895 0.360 1.00 0.00 C ATOM 0 H PHE A 27 3.818 12.786 -2.779 1.00 0.00 H new ATOM 0 HA PHE A 27 5.662 11.289 -1.108 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.100 13.963 -1.867 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.580 13.890 -0.195 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.482 12.574 -2.150 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.158 14.643 1.289 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.852 12.844 -1.401 1.00 0.00 H new ATOM 0 HE2 PHE A 27 8.528 14.913 2.038 1.00 0.00 H new ATOM 0 HZ PHE A 27 10.347 14.013 0.683 1.00 0.00 H new ATOM 399 N ASN A 28 2.667 12.136 -0.035 1.00 0.00 N ATOM 400 CA ASN A 28 1.666 11.851 0.978 1.00 0.00 C ATOM 401 C ASN A 28 0.276 11.878 0.337 1.00 0.00 C ATOM 402 O ASN A 28 -0.482 12.827 0.533 1.00 0.00 O ATOM 403 CB ASN A 28 1.694 12.898 2.092 1.00 0.00 C ATOM 404 CG ASN A 28 1.343 12.271 3.443 1.00 0.00 C ATOM 405 OD1 ASN A 28 0.199 11.967 3.737 1.00 0.00 O ATOM 406 ND2 ASN A 28 2.389 12.096 4.246 1.00 0.00 N ATOM 0 H ASN A 28 2.367 12.791 -0.758 1.00 0.00 H new ATOM 0 HA ASN A 28 1.885 10.870 1.401 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.683 13.352 2.144 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.988 13.696 1.863 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.259 11.685 5.170 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.321 12.373 3.937 1.00 0.00 H new ATOM 413 N ALA A 29 -0.017 10.827 -0.414 1.00 0.00 N ATOM 414 CA ALA A 29 -1.301 10.719 -1.084 1.00 0.00 C ATOM 415 C ALA A 29 -1.614 9.245 -1.345 1.00 0.00 C ATOM 416 O ALA A 29 -2.145 8.555 -0.475 1.00 0.00 O ATOM 417 CB ALA A 29 -1.277 11.547 -2.370 1.00 0.00 C ATOM 0 H ALA A 29 0.614 10.042 -0.573 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.097 11.118 -0.454 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.241 11.466 -2.873 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.081 12.591 -2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.492 11.174 -3.028 1.00 0.00 H new ATOM 423 N PHE A 30 -1.270 8.804 -2.545 1.00 0.00 N ATOM 424 CA PHE A 30 -1.508 7.423 -2.932 1.00 0.00 C ATOM 425 C PHE A 30 -0.370 6.517 -2.457 1.00 0.00 C ATOM 426 O PHE A 30 0.774 6.682 -2.877 1.00 0.00 O ATOM 427 CB PHE A 30 -1.567 7.390 -4.461 1.00 0.00 C ATOM 428 CG PHE A 30 -2.957 7.667 -5.036 1.00 0.00 C ATOM 429 CD1 PHE A 30 -4.036 6.991 -4.561 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.113 8.591 -6.022 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.327 7.248 -5.096 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.402 8.847 -6.557 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.483 8.170 -6.083 1.00 0.00 C ATOM 0 H PHE A 30 -0.828 9.378 -3.263 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.434 7.065 -2.482 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.868 8.126 -4.857 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.230 6.413 -4.806 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.912 6.259 -3.777 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.256 9.130 -6.398 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.185 6.711 -4.719 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.525 9.580 -7.341 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.464 8.365 -6.490 1.00 0.00 H new ATOM 443 N CYS A 31 -0.724 5.582 -1.589 1.00 0.00 N ATOM 444 CA CYS A 31 0.253 4.650 -1.053 1.00 0.00 C ATOM 445 C CYS A 31 -0.452 3.322 -0.772 1.00 0.00 C ATOM 446 O CYS A 31 -1.311 3.244 0.105 1.00 0.00 O ATOM 447 CB CYS A 31 0.940 5.206 0.196 1.00 0.00 C ATOM 448 SG CYS A 31 2.586 4.490 0.551 1.00 0.00 S ATOM 0 H CYS A 31 -1.674 5.449 -1.243 1.00 0.00 H new ATOM 0 HA CYS A 31 1.046 4.492 -1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.045 6.285 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.292 5.035 1.056 1.00 0.00 H new ATOM 453 N TYR A 32 -0.065 2.310 -1.536 1.00 0.00 N ATOM 454 CA TYR A 32 -0.650 0.989 -1.381 1.00 0.00 C ATOM 455 C TYR A 32 0.382 -0.105 -1.664 1.00 0.00 C ATOM 456 O TYR A 32 1.556 0.188 -1.887 1.00 0.00 O ATOM 457 CB TYR A 32 -1.770 0.899 -2.419 1.00 0.00 C ATOM 458 CG TYR A 32 -1.626 1.889 -3.576 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.470 1.905 -4.331 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.652 2.766 -3.867 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.334 2.837 -5.420 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.516 3.696 -4.957 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.363 3.686 -5.680 1.00 0.00 C ATOM 464 OH TYR A 32 -1.236 4.566 -6.708 1.00 0.00 O ATOM 0 H TYR A 32 0.646 2.379 -2.264 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.012 0.847 -0.363 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.798 -0.113 -2.822 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.725 1.071 -1.924 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.332 1.218 -4.105 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.556 2.754 -3.277 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.566 2.861 -6.017 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.311 4.387 -5.196 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.049 5.108 -6.777 1.00 0.00 H new ATOM 474 N CYS A 33 -0.094 -1.341 -1.645 1.00 0.00 N ATOM 475 CA CYS A 33 0.773 -2.479 -1.897 1.00 0.00 C ATOM 476 C CYS A 33 0.802 -2.738 -3.405 1.00 0.00 C ATOM 477 O CYS A 33 -0.230 -3.031 -4.009 1.00 0.00 O ATOM 478 CB CYS A 33 0.325 -3.717 -1.116 1.00 0.00 C ATOM 479 SG CYS A 33 1.103 -3.908 0.529 1.00 0.00 S ATOM 0 H CYS A 33 -1.068 -1.579 -1.459 1.00 0.00 H new ATOM 0 HA CYS A 33 1.781 -2.254 -1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.757 -3.677 -0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.544 -4.604 -1.711 1.00 0.00 H new ATOM 484 N ARG A 34 1.993 -2.618 -3.971 1.00 0.00 N ATOM 485 CA ARG A 34 2.169 -2.833 -5.398 1.00 0.00 C ATOM 486 C ARG A 34 3.421 -3.675 -5.657 1.00 0.00 C ATOM 487 O ARG A 34 4.430 -3.521 -4.969 1.00 0.00 O ATOM 488 CB ARG A 34 2.291 -1.504 -6.145 1.00 0.00 C ATOM 489 CG ARG A 34 2.617 -1.734 -7.623 1.00 0.00 C ATOM 490 CD ARG A 34 1.437 -2.378 -8.352 1.00 0.00 C ATOM 491 NE ARG A 34 1.928 -3.299 -9.399 1.00 0.00 N ATOM 492 CZ ARG A 34 2.261 -4.578 -9.179 1.00 0.00 C ATOM 493 NH1 ARG A 34 2.156 -5.096 -7.947 1.00 0.00 N ATOM 494 NH2 ARG A 34 2.699 -5.340 -10.190 1.00 0.00 N ATOM 0 H ARG A 34 2.846 -2.375 -3.468 1.00 0.00 H new ATOM 0 HA ARG A 34 1.289 -3.362 -5.765 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.359 -0.946 -6.057 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.071 -0.896 -5.687 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.866 -0.784 -8.096 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.495 -2.374 -7.710 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.814 -2.921 -7.642 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.811 -1.606 -8.800 1.00 0.00 H new ATOM 0 HE ARG A 34 2.019 -2.938 -10.349 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.822 -4.516 -7.177 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.410 -6.070 -7.780 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.779 -4.947 -11.128 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.952 -6.314 -10.022 1.00 0.00 H new