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+ -144:sc= 0.44 (180deg=0.0527) USER MOD Single : A 5 HIS : no HD1:sc= -0.0382 X(o=-0.038,f=-0.12) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0961 USER MOD Single : A 11 GLN :FLIP amide:sc= -7.27! C(o=-8.2!,f=-7.3!) USER MOD Single : A 12 GLN : amide:sc=-0.00688 X(o=-0.0069,f=-0.086) 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= -0.0162 X(o=-0.016,f=-0.0087) USER MOD Single : A 32 TYR OH : rot 109:sc= -1.52 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.740 -7.822 7.620 1.00 0.00 N ATOM 2 CA CYS A 1 -2.755 -7.467 6.613 1.00 0.00 C ATOM 3 C CYS A 1 -3.446 -6.620 5.542 1.00 0.00 C ATOM 4 O CYS A 1 -4.672 -6.609 5.451 1.00 0.00 O ATOM 5 CB CYS A 1 -2.083 -8.705 6.017 1.00 0.00 C ATOM 6 SG CYS A 1 -3.232 -10.051 5.548 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.291 -7.827 8.558 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.513 -7.126 7.610 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.122 -8.767 7.414 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.955 -6.887 7.073 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.518 -8.405 5.135 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.365 -9.094 6.739 1.00 0.00 H new ATOM 11 N VAL A 2 -2.629 -5.933 4.759 1.00 0.00 N ATOM 12 CA VAL A 2 -3.146 -5.086 3.697 1.00 0.00 C ATOM 13 C VAL A 2 -2.921 -5.770 2.348 1.00 0.00 C ATOM 14 O VAL A 2 -1.822 -6.248 2.067 1.00 0.00 O ATOM 15 CB VAL A 2 -2.508 -3.698 3.778 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.749 -2.907 2.490 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.022 -2.928 4.997 1.00 0.00 C ATOM 0 H VAL A 2 -1.612 -5.945 4.838 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.220 -4.943 3.812 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.432 -3.831 3.894 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.285 -1.924 2.574 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.313 -3.443 1.647 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.821 -2.790 2.330 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.553 -1.945 5.031 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.103 -2.812 4.924 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.777 -3.479 5.905 1.00 0.00 H new ATOM 27 N ARG A 3 -3.977 -5.796 1.549 1.00 0.00 N ATOM 28 CA ARG A 3 -3.908 -6.415 0.236 1.00 0.00 C ATOM 29 C ARG A 3 -3.231 -5.470 -0.759 1.00 0.00 C ATOM 30 O ARG A 3 -3.148 -4.266 -0.522 1.00 0.00 O ATOM 31 CB ARG A 3 -5.302 -6.771 -0.279 1.00 0.00 C ATOM 32 CG ARG A 3 -5.788 -8.090 0.322 1.00 0.00 C ATOM 33 CD ARG A 3 -6.964 -7.860 1.276 1.00 0.00 C ATOM 34 NE ARG A 3 -6.507 -7.117 2.472 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.330 -6.602 3.394 1.00 0.00 C ATOM 36 NH1 ARG A 3 -8.655 -6.747 3.267 1.00 0.00 N ATOM 37 NH2 ARG A 3 -6.826 -5.943 4.447 1.00 0.00 N ATOM 0 H ARG A 3 -4.886 -5.398 1.785 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.324 -7.330 0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.001 -5.973 -0.028 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.283 -6.848 -1.366 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.090 -8.768 -0.476 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.970 -8.573 0.857 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.751 -7.301 0.769 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.394 -8.816 1.574 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.503 -6.990 2.602 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.039 -7.250 2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.281 -6.354 3.970 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.817 -5.834 4.545 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.452 -5.550 5.150 1.00 0.00 H new ATOM 51 N LEU A 4 -2.762 -6.052 -1.853 1.00 0.00 N ATOM 52 CA LEU A 4 -2.094 -5.277 -2.886 1.00 0.00 C ATOM 53 C LEU A 4 -2.942 -4.053 -3.228 1.00 0.00 C ATOM 54 O LEU A 4 -2.414 -2.956 -3.405 1.00 0.00 O ATOM 55 CB LEU A 4 -1.774 -6.160 -4.094 1.00 0.00 C ATOM 56 CG LEU A 4 -0.365 -6.018 -4.675 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.378 -7.354 -4.644 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.410 -5.419 -6.082 1.00 0.00 C ATOM 0 H LEU A 4 -2.831 -7.051 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.134 -4.909 -2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.924 -7.201 -3.808 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.494 -5.939 -4.882 1.00 0.00 H new ATOM 0 HG LEU A 4 0.195 -5.324 -4.048 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.376 -7.225 -5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.458 -7.702 -3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.170 -8.089 -5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.604 -5.329 -6.472 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.993 -6.068 -6.735 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.873 -4.433 -6.043 1.00 0.00 H new ATOM 70 N HIS A 5 -4.246 -4.278 -3.309 1.00 0.00 N ATOM 71 CA HIS A 5 -5.173 -3.206 -3.627 1.00 0.00 C ATOM 72 C HIS A 5 -5.745 -2.622 -2.334 1.00 0.00 C ATOM 73 O HIS A 5 -6.957 -2.456 -2.205 1.00 0.00 O ATOM 74 CB HIS A 5 -6.259 -3.694 -4.588 1.00 0.00 C ATOM 75 CG HIS A 5 -6.560 -2.732 -5.714 1.00 0.00 C ATOM 76 ND1 HIS A 5 -6.616 -1.362 -5.533 1.00 0.00 N ATOM 77 CD2 HIS A 5 -6.818 -2.959 -7.033 1.00 0.00 C ATOM 78 CE1 HIS A 5 -6.898 -0.798 -6.699 1.00 0.00 C ATOM 79 NE2 HIS A 5 -7.023 -1.789 -7.628 1.00 0.00 N ATOM 0 H HIS A 5 -4.682 -5.188 -3.160 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.645 -2.405 -4.144 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.951 -4.650 -5.013 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.174 -3.875 -4.024 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.850 -3.926 -7.513 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.009 0.261 -6.881 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.238 -1.654 -8.616 1.00 0.00 H new ATOM 88 N GLU A 6 -4.845 -2.327 -1.407 1.00 0.00 N ATOM 89 CA GLU A 6 -5.245 -1.765 -0.127 1.00 0.00 C ATOM 90 C GLU A 6 -4.189 -0.777 0.372 1.00 0.00 C ATOM 91 O GLU A 6 -3.055 -1.163 0.650 1.00 0.00 O ATOM 92 CB GLU A 6 -5.491 -2.870 0.903 1.00 0.00 C ATOM 93 CG GLU A 6 -6.919 -3.409 0.797 1.00 0.00 C ATOM 94 CD GLU A 6 -7.436 -3.867 2.162 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.623 -3.848 3.112 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.631 -4.226 2.226 1.00 0.00 O ATOM 0 H GLU A 6 -3.841 -2.466 -1.516 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.182 -1.226 -0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.780 -3.681 0.748 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.318 -2.482 1.907 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.575 -2.635 0.397 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.945 -4.243 0.096 1.00 0.00 H new ATOM 103 N SER A 7 -4.599 0.478 0.468 1.00 0.00 N ATOM 104 CA SER A 7 -3.703 1.526 0.928 1.00 0.00 C ATOM 105 C SER A 7 -2.848 1.010 2.088 1.00 0.00 C ATOM 106 O SER A 7 -3.226 0.055 2.766 1.00 0.00 O ATOM 107 CB SER A 7 -4.484 2.770 1.357 1.00 0.00 C ATOM 108 OG SER A 7 -3.989 3.316 2.578 1.00 0.00 O ATOM 0 H SER A 7 -5.540 0.794 0.235 1.00 0.00 H new ATOM 0 HA SER A 7 -3.052 1.807 0.101 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.425 3.524 0.572 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.537 2.514 1.475 1.00 0.00 H new ATOM 0 HG SER A 7 -4.512 4.109 2.817 1.00 0.00 H new ATOM 114 N CYS A 8 -1.712 1.665 2.280 1.00 0.00 N ATOM 115 CA CYS A 8 -0.800 1.285 3.345 1.00 0.00 C ATOM 116 C CYS A 8 -0.508 2.525 4.193 1.00 0.00 C ATOM 117 O CYS A 8 0.300 2.472 5.119 1.00 0.00 O ATOM 118 CB CYS A 8 0.480 0.654 2.797 1.00 0.00 C ATOM 119 SG CYS A 8 1.864 0.559 3.991 1.00 0.00 S ATOM 0 H CYS A 8 -1.403 2.456 1.716 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.264 0.521 3.968 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.251 -0.353 2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.807 1.226 1.929 1.00 0.00 H new ATOM 124 N LEU A 9 -1.182 3.611 3.847 1.00 0.00 N ATOM 125 CA LEU A 9 -1.005 4.862 4.565 1.00 0.00 C ATOM 126 C LEU A 9 -1.082 4.597 6.069 1.00 0.00 C ATOM 127 O LEU A 9 -2.162 4.358 6.606 1.00 0.00 O ATOM 128 CB LEU A 9 -2.006 5.909 4.072 1.00 0.00 C ATOM 129 CG LEU A 9 -1.712 6.526 2.703 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.889 7.378 2.222 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.404 7.317 2.728 1.00 0.00 C ATOM 0 H LEU A 9 -1.852 3.651 3.079 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.018 5.280 4.365 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.994 5.450 4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.054 6.712 4.808 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.585 5.717 1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.655 7.805 1.247 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.780 6.755 2.141 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.072 8.181 2.935 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.219 7.745 1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.477 8.118 3.464 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.418 6.653 2.995 1.00 0.00 H new ATOM 143 N GLY A 10 0.079 4.647 6.707 1.00 0.00 N ATOM 144 CA GLY A 10 0.157 4.417 8.139 1.00 0.00 C ATOM 145 C GLY A 10 -0.380 3.030 8.500 1.00 0.00 C ATOM 146 O GLY A 10 -1.143 2.885 9.454 1.00 0.00 O ATOM 0 H GLY A 10 0.973 4.844 6.258 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.191 4.508 8.470 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.415 5.181 8.666 1.00 0.00 H new ATOM 150 N GLN A 11 0.040 2.046 7.719 1.00 0.00 N ATOM 151 CA GLN A 11 -0.390 0.676 7.944 1.00 0.00 C ATOM 152 C GLN A 11 0.334 0.086 9.157 1.00 0.00 C ATOM 153 O GLN A 11 1.556 0.180 9.261 1.00 0.00 O ATOM 154 CB GLN A 11 -0.161 -0.182 6.699 1.00 0.00 C ATOM 155 CG GLN A 11 1.118 -1.011 6.831 1.00 0.00 C ATOM 156 CD GLN A 11 1.316 -1.912 5.610 1.00 0.00 C ATOM 157 OE1 GLN A 11 0.243 -2.628 5.286 1.00 0.00 O flip ATOM 158 NE2 GLN A 11 2.373 -1.953 5.001 1.00 0.00 N flip ATOM 0 H GLN A 11 0.674 2.170 6.929 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.460 0.680 8.150 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.014 -0.844 6.548 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.094 0.458 5.819 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.976 -0.348 6.941 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.069 -1.621 7.733 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.158 -1.377 5.303 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.471 -2.564 4.190 1.00 0.00 H new ATOM 167 N GLN A 12 -0.451 -0.508 10.043 1.00 0.00 N ATOM 168 CA GLN A 12 0.099 -1.113 11.244 1.00 0.00 C ATOM 169 C GLN A 12 0.317 -2.613 11.031 1.00 0.00 C ATOM 170 O GLN A 12 0.997 -3.263 11.824 1.00 0.00 O ATOM 171 CB GLN A 12 -0.806 -0.857 12.451 1.00 0.00 C ATOM 172 CG GLN A 12 0.022 -0.559 13.703 1.00 0.00 C ATOM 173 CD GLN A 12 0.039 -1.763 14.647 1.00 0.00 C ATOM 174 OE1 GLN A 12 -0.986 -2.230 15.118 1.00 0.00 O ATOM 175 NE2 GLN A 12 1.257 -2.237 14.898 1.00 0.00 N ATOM 0 H GLN A 12 -1.464 -0.583 9.953 1.00 0.00 H new ATOM 0 HA GLN A 12 1.064 -0.651 11.450 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.470 -0.018 12.241 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.438 -1.727 12.627 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.042 -0.302 13.417 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.392 0.307 14.220 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.073 -1.799 14.471 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.375 -3.039 15.518 1.00 0.00 H new ATOM 184 N VAL A 13 -0.271 -3.117 9.957 1.00 0.00 N ATOM 185 CA VAL A 13 -0.150 -4.527 9.629 1.00 0.00 C ATOM 186 C VAL A 13 0.604 -4.676 8.306 1.00 0.00 C ATOM 187 O VAL A 13 0.646 -3.745 7.503 1.00 0.00 O ATOM 188 CB VAL A 13 -1.533 -5.180 9.605 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.705 -6.141 10.784 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.638 -4.122 9.594 1.00 0.00 C ATOM 0 H VAL A 13 -0.833 -2.574 9.302 1.00 0.00 H new ATOM 0 HA VAL A 13 0.427 -5.048 10.393 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.615 -5.759 8.685 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.696 -6.592 10.744 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.948 -6.923 10.729 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.593 -5.593 11.719 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.611 -4.613 9.577 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.559 -3.504 10.488 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.532 -3.495 8.709 1.00 0.00 H new ATOM 200 N PRO A 14 1.198 -5.885 8.116 1.00 0.00 N ATOM 201 CA PRO A 14 1.948 -6.168 6.903 1.00 0.00 C ATOM 202 C PRO A 14 1.007 -6.403 5.719 1.00 0.00 C ATOM 203 O PRO A 14 -0.201 -6.549 5.900 1.00 0.00 O ATOM 204 CB PRO A 14 2.796 -7.384 7.239 1.00 0.00 C ATOM 205 CG PRO A 14 2.150 -8.016 8.462 1.00 0.00 C ATOM 206 CD PRO A 14 1.170 -7.011 9.044 1.00 0.00 C ATOM 0 HA PRO A 14 2.578 -5.334 6.593 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.822 -8.085 6.405 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.827 -7.096 7.446 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.635 -8.937 8.189 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.908 -8.281 9.199 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.169 -7.434 9.123 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.466 -6.705 10.047 1.00 0.00 H new ATOM 214 N CYS A 15 1.598 -6.433 4.533 1.00 0.00 N ATOM 215 CA CYS A 15 0.828 -6.648 3.319 1.00 0.00 C ATOM 216 C CYS A 15 0.420 -8.121 3.265 1.00 0.00 C ATOM 217 O CYS A 15 1.241 -9.006 3.503 1.00 0.00 O ATOM 218 CB CYS A 15 1.608 -6.226 2.073 1.00 0.00 C ATOM 219 SG CYS A 15 1.815 -4.418 1.873 1.00 0.00 S ATOM 0 H CYS A 15 2.600 -6.312 4.387 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.066 -6.024 3.336 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.594 -6.689 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.099 -6.619 1.193 1.00 0.00 H new ATOM 224 N CYS A 16 -0.848 -8.340 2.948 1.00 0.00 N ATOM 225 CA CYS A 16 -1.375 -9.691 2.860 1.00 0.00 C ATOM 226 C CYS A 16 -0.517 -10.476 1.865 1.00 0.00 C ATOM 227 O CYS A 16 -0.224 -11.650 2.085 1.00 0.00 O ATOM 228 CB CYS A 16 -2.854 -9.696 2.466 1.00 0.00 C ATOM 229 SG CYS A 16 -4.017 -9.397 3.848 1.00 0.00 S ATOM 0 H CYS A 16 -1.526 -7.604 2.749 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.325 -10.169 3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.015 -8.934 1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.091 -10.658 2.011 1.00 0.00 H new ATOM 234 N ASP A 17 -0.141 -9.797 0.791 1.00 0.00 N ATOM 235 CA ASP A 17 0.677 -10.416 -0.237 1.00 0.00 C ATOM 236 C ASP A 17 2.154 -10.150 0.063 1.00 0.00 C ATOM 237 O ASP A 17 2.511 -9.070 0.529 1.00 0.00 O ATOM 238 CB ASP A 17 0.362 -9.834 -1.616 1.00 0.00 C ATOM 239 CG ASP A 17 -0.954 -10.309 -2.234 1.00 0.00 C ATOM 240 OD1 ASP A 17 -2.010 -9.861 -1.735 1.00 0.00 O ATOM 241 OD2 ASP A 17 -0.877 -11.110 -3.191 1.00 0.00 O ATOM 0 H ASP A 17 -0.388 -8.824 0.611 1.00 0.00 H new ATOM 0 HA ASP A 17 0.463 -11.485 -0.240 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.338 -8.747 -1.538 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.177 -10.087 -2.295 1.00 0.00 H new ATOM 246 N PRO A 18 2.994 -11.181 -0.225 1.00 0.00 N ATOM 247 CA PRO A 18 4.423 -11.069 0.008 1.00 0.00 C ATOM 248 C PRO A 18 5.085 -10.188 -1.053 1.00 0.00 C ATOM 249 O PRO A 18 6.122 -9.577 -0.800 1.00 0.00 O ATOM 250 CB PRO A 18 4.936 -12.500 -0.002 1.00 0.00 C ATOM 251 CG PRO A 18 3.864 -13.323 -0.699 1.00 0.00 C ATOM 252 CD PRO A 18 2.605 -12.475 -0.779 1.00 0.00 C ATOM 0 HA PRO A 18 4.658 -10.582 0.955 1.00 0.00 H new ATOM 0 HB2 PRO A 18 5.887 -12.570 -0.530 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.107 -12.861 1.012 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.193 -13.613 -1.697 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.670 -14.243 -0.148 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.258 -12.377 -1.808 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.790 -12.921 -0.209 1.00 0.00 H new ATOM 260 N ALA A 19 4.457 -10.152 -2.220 1.00 0.00 N ATOM 261 CA ALA A 19 4.973 -9.356 -3.321 1.00 0.00 C ATOM 262 C ALA A 19 4.376 -7.949 -3.251 1.00 0.00 C ATOM 263 O ALA A 19 4.237 -7.278 -4.272 1.00 0.00 O ATOM 264 CB ALA A 19 4.663 -10.056 -4.645 1.00 0.00 C ATOM 0 H ALA A 19 3.597 -10.660 -2.427 1.00 0.00 H new ATOM 0 HA ALA A 19 6.056 -9.258 -3.250 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.050 -9.459 -5.471 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.134 -11.039 -4.656 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.584 -10.169 -4.753 1.00 0.00 H new ATOM 270 N ALA A 20 4.041 -7.543 -2.036 1.00 0.00 N ATOM 271 CA ALA A 20 3.462 -6.228 -1.818 1.00 0.00 C ATOM 272 C ALA A 20 4.407 -5.397 -0.947 1.00 0.00 C ATOM 273 O ALA A 20 5.007 -5.917 -0.007 1.00 0.00 O ATOM 274 CB ALA A 20 2.074 -6.378 -1.194 1.00 0.00 C ATOM 0 H ALA A 20 4.159 -8.102 -1.191 1.00 0.00 H new ATOM 0 HA ALA A 20 3.338 -5.702 -2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.640 -5.392 -1.031 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.433 -6.950 -1.865 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.158 -6.900 -0.241 1.00 0.00 H new ATOM 280 N THR A 21 4.509 -4.122 -1.290 1.00 0.00 N ATOM 281 CA THR A 21 5.371 -3.215 -0.552 1.00 0.00 C ATOM 282 C THR A 21 4.697 -1.849 -0.394 1.00 0.00 C ATOM 283 O THR A 21 4.090 -1.341 -1.334 1.00 0.00 O ATOM 284 CB THR A 21 6.718 -3.148 -1.273 1.00 0.00 C ATOM 285 OG1 THR A 21 7.633 -3.738 -0.355 1.00 0.00 O ATOM 286 CG2 THR A 21 7.225 -1.715 -1.435 1.00 0.00 C ATOM 0 H THR A 21 4.009 -3.695 -2.070 1.00 0.00 H new ATOM 0 HA THR A 21 5.548 -3.575 0.461 1.00 0.00 H new ATOM 0 HB THR A 21 6.627 -3.614 -2.254 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.533 -3.737 -0.744 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.184 -1.725 -1.953 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.505 -1.138 -2.015 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.348 -1.259 -0.453 1.00 0.00 H new ATOM 294 N CYS A 22 4.827 -1.297 0.803 1.00 0.00 N ATOM 295 CA CYS A 22 4.239 -0.001 1.096 1.00 0.00 C ATOM 296 C CYS A 22 4.803 1.018 0.104 1.00 0.00 C ATOM 297 O CYS A 22 5.770 1.715 0.406 1.00 0.00 O ATOM 298 CB CYS A 22 4.487 0.418 2.547 1.00 0.00 C ATOM 299 SG CYS A 22 3.333 1.686 3.186 1.00 0.00 S ATOM 0 H CYS A 22 5.331 -1.723 1.581 1.00 0.00 H new ATOM 0 HA CYS A 22 3.156 -0.056 0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.422 -0.466 3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.505 0.797 2.632 1.00 0.00 H new ATOM 304 N TYR A 23 4.173 1.073 -1.061 1.00 0.00 N ATOM 305 CA TYR A 23 4.600 1.996 -2.099 1.00 0.00 C ATOM 306 C TYR A 23 3.608 3.152 -2.248 1.00 0.00 C ATOM 307 O TYR A 23 2.401 2.960 -2.110 1.00 0.00 O ATOM 308 CB TYR A 23 4.621 1.188 -3.399 1.00 0.00 C ATOM 309 CG TYR A 23 5.492 1.799 -4.498 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.829 2.045 -4.261 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.941 2.104 -5.725 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.649 2.621 -5.295 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.761 2.678 -6.759 1.00 0.00 C ATOM 314 CZ TYR A 23 7.075 2.908 -6.494 1.00 0.00 C ATOM 315 OH TYR A 23 7.849 3.452 -7.471 1.00 0.00 O ATOM 0 H TYR A 23 3.371 0.494 -1.309 1.00 0.00 H new ATOM 0 HA TYR A 23 5.573 2.423 -1.856 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.979 0.181 -3.183 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.601 1.090 -3.770 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.260 1.806 -3.300 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.894 1.912 -5.910 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.696 2.821 -5.122 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.342 2.921 -7.724 1.00 0.00 H new ATOM 0 HH TYR A 23 7.306 3.603 -8.273 1.00 0.00 H new ATOM 325 N CYS A 24 4.156 4.327 -2.525 1.00 0.00 N ATOM 326 CA CYS A 24 3.335 5.513 -2.694 1.00 0.00 C ATOM 327 C CYS A 24 3.688 6.156 -4.035 1.00 0.00 C ATOM 328 O CYS A 24 4.856 6.428 -4.309 1.00 0.00 O ATOM 329 CB CYS A 24 3.508 6.491 -1.529 1.00 0.00 C ATOM 330 SG CYS A 24 3.878 5.707 0.082 1.00 0.00 S ATOM 0 H CYS A 24 5.158 4.482 -2.636 1.00 0.00 H new ATOM 0 HA CYS A 24 2.282 5.232 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.312 7.186 -1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.597 7.081 -1.430 1.00 0.00 H new ATOM 335 N ARG A 25 2.658 6.380 -4.838 1.00 0.00 N ATOM 336 CA ARG A 25 2.846 6.986 -6.145 1.00 0.00 C ATOM 337 C ARG A 25 3.323 8.433 -5.996 1.00 0.00 C ATOM 338 O ARG A 25 4.443 8.764 -6.379 1.00 0.00 O ATOM 339 CB ARG A 25 1.547 6.966 -6.954 1.00 0.00 C ATOM 340 CG ARG A 25 1.622 7.932 -8.137 1.00 0.00 C ATOM 341 CD ARG A 25 2.949 7.783 -8.885 1.00 0.00 C ATOM 342 NE ARG A 25 3.307 6.352 -9.001 1.00 0.00 N ATOM 343 CZ ARG A 25 4.064 5.843 -9.981 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.550 6.646 -10.938 1.00 0.00 N ATOM 345 NH2 ARG A 25 4.337 4.531 -10.006 1.00 0.00 N ATOM 0 H ARG A 25 1.691 6.153 -4.609 1.00 0.00 H new ATOM 0 HA ARG A 25 3.600 6.404 -6.675 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.356 5.956 -7.316 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.710 7.238 -6.311 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.793 7.742 -8.819 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.514 8.957 -7.781 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.869 8.228 -9.877 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.736 8.322 -8.357 1.00 0.00 H new ATOM 0 HE ARG A 25 2.955 5.712 -8.289 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.343 7.645 -10.919 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.127 6.258 -11.685 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.968 3.919 -9.278 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.914 4.144 -10.753 1.00 0.00 H new ATOM 359 N PHE A 26 2.445 9.257 -5.439 1.00 0.00 N ATOM 360 CA PHE A 26 2.763 10.659 -5.234 1.00 0.00 C ATOM 361 C PHE A 26 3.625 10.850 -3.985 1.00 0.00 C ATOM 362 O PHE A 26 4.313 9.927 -3.555 1.00 0.00 O ATOM 363 CB PHE A 26 1.434 11.394 -5.040 1.00 0.00 C ATOM 364 CG PHE A 26 1.385 12.775 -5.697 1.00 0.00 C ATOM 365 CD1 PHE A 26 1.584 12.897 -7.037 1.00 0.00 C ATOM 366 CD2 PHE A 26 1.145 13.879 -4.940 1.00 0.00 C ATOM 367 CE1 PHE A 26 1.537 14.180 -7.647 1.00 0.00 C ATOM 368 CE2 PHE A 26 1.098 15.161 -5.551 1.00 0.00 C ATOM 369 CZ PHE A 26 1.296 15.284 -6.891 1.00 0.00 C ATOM 0 H PHE A 26 1.515 8.980 -5.124 1.00 0.00 H new ATOM 0 HA PHE A 26 3.321 11.043 -6.088 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.629 10.781 -5.446 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.244 11.504 -3.972 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.778 12.020 -7.637 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.990 13.781 -3.876 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.693 14.278 -8.711 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.905 16.038 -4.951 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.262 16.259 -7.355 1.00 0.00 H new ATOM 379 N PHE A 27 3.560 12.056 -3.439 1.00 0.00 N ATOM 380 CA PHE A 27 4.327 12.380 -2.247 1.00 0.00 C ATOM 381 C PHE A 27 3.674 11.787 -0.998 1.00 0.00 C ATOM 382 O PHE A 27 4.264 10.938 -0.329 1.00 0.00 O ATOM 383 CB PHE A 27 4.340 13.906 -2.126 1.00 0.00 C ATOM 384 CG PHE A 27 5.719 14.493 -1.822 1.00 0.00 C ATOM 385 CD1 PHE A 27 6.441 14.024 -0.769 1.00 0.00 C ATOM 386 CD2 PHE A 27 6.222 15.486 -2.603 1.00 0.00 C ATOM 387 CE1 PHE A 27 7.722 14.569 -0.487 1.00 0.00 C ATOM 388 CE2 PHE A 27 7.502 16.032 -2.322 1.00 0.00 C ATOM 389 CZ PHE A 27 8.225 15.562 -1.269 1.00 0.00 C ATOM 0 H PHE A 27 2.989 12.820 -3.800 1.00 0.00 H new ATOM 0 HA PHE A 27 5.333 11.969 -2.328 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.970 14.337 -3.056 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.648 14.204 -1.339 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.040 13.237 -0.147 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.647 15.860 -3.438 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.296 14.195 0.348 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.902 16.820 -2.943 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.198 15.978 -1.054 1.00 0.00 H new ATOM 399 N ASN A 28 2.467 12.254 -0.719 1.00 0.00 N ATOM 400 CA ASN A 28 1.729 11.780 0.439 1.00 0.00 C ATOM 401 C ASN A 28 0.234 11.767 0.114 1.00 0.00 C ATOM 402 O ASN A 28 -0.507 12.650 0.546 1.00 0.00 O ATOM 403 CB ASN A 28 1.943 12.698 1.643 1.00 0.00 C ATOM 404 CG ASN A 28 1.849 11.916 2.954 1.00 0.00 C ATOM 405 OD1 ASN A 28 2.679 11.078 3.266 1.00 0.00 O ATOM 406 ND2 ASN A 28 0.797 12.235 3.701 1.00 0.00 N ATOM 0 H ASN A 28 1.981 12.957 -1.276 1.00 0.00 H new ATOM 0 HA ASN A 28 2.088 10.780 0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.920 13.177 1.570 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.197 13.493 1.636 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.646 11.768 4.595 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.140 12.946 3.380 1.00 0.00 H new ATOM 413 N ALA A 29 -0.166 10.755 -0.643 1.00 0.00 N ATOM 414 CA ALA A 29 -1.559 10.616 -1.029 1.00 0.00 C ATOM 415 C ALA A 29 -1.854 9.147 -1.338 1.00 0.00 C ATOM 416 O ALA A 29 -2.425 8.437 -0.512 1.00 0.00 O ATOM 417 CB ALA A 29 -1.854 11.531 -2.220 1.00 0.00 C ATOM 0 H ALA A 29 0.450 10.024 -0.999 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.214 10.921 -0.213 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.900 11.426 -2.509 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.657 12.566 -1.941 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.216 11.253 -3.059 1.00 0.00 H new ATOM 423 N PHE A 30 -1.451 8.733 -2.530 1.00 0.00 N ATOM 424 CA PHE A 30 -1.664 7.361 -2.959 1.00 0.00 C ATOM 425 C PHE A 30 -0.543 6.449 -2.456 1.00 0.00 C ATOM 426 O PHE A 30 0.590 6.535 -2.925 1.00 0.00 O ATOM 427 CB PHE A 30 -1.653 7.364 -4.490 1.00 0.00 C ATOM 428 CG PHE A 30 -2.981 7.791 -5.119 1.00 0.00 C ATOM 429 CD1 PHE A 30 -3.407 9.077 -5.002 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.736 6.884 -5.796 1.00 0.00 C ATOM 431 CE1 PHE A 30 -4.638 9.474 -5.586 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.967 7.281 -6.381 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.393 8.567 -6.264 1.00 0.00 C ATOM 0 H PHE A 30 -0.978 9.324 -3.213 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.607 6.989 -2.559 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.866 8.034 -4.837 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.399 6.365 -4.844 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.808 9.797 -4.464 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.399 5.862 -5.888 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.976 10.496 -5.492 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.566 6.561 -6.919 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.330 8.868 -6.709 1.00 0.00 H new ATOM 443 N CYS A 31 -0.900 5.596 -1.506 1.00 0.00 N ATOM 444 CA CYS A 31 0.062 4.670 -0.932 1.00 0.00 C ATOM 445 C CYS A 31 -0.675 3.379 -0.568 1.00 0.00 C ATOM 446 O CYS A 31 -1.611 3.400 0.230 1.00 0.00 O ATOM 447 CB CYS A 31 0.784 5.277 0.272 1.00 0.00 C ATOM 448 SG CYS A 31 2.415 4.533 0.645 1.00 0.00 S ATOM 0 H CYS A 31 -1.842 5.527 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 31 0.840 4.449 -1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.919 6.344 0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.145 5.176 1.149 1.00 0.00 H new ATOM 453 N TYR A 32 -0.222 2.288 -1.169 1.00 0.00 N ATOM 454 CA TYR A 32 -0.826 0.991 -0.917 1.00 0.00 C ATOM 455 C TYR A 32 0.220 -0.123 -0.985 1.00 0.00 C ATOM 456 O TYR A 32 1.419 0.143 -0.939 1.00 0.00 O ATOM 457 CB TYR A 32 -1.853 0.780 -2.031 1.00 0.00 C ATOM 458 CG TYR A 32 -1.780 1.822 -3.149 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.788 1.742 -4.105 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.708 2.843 -3.203 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.719 2.722 -5.156 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.640 3.823 -4.254 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.648 3.714 -5.180 1.00 0.00 C ATOM 464 OH TYR A 32 -1.585 4.641 -6.174 1.00 0.00 O ATOM 0 H TYR A 32 0.556 2.276 -1.829 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.275 0.963 0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.709 -0.211 -2.462 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.853 0.796 -1.597 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.063 0.943 -4.064 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.485 2.906 -2.456 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.054 2.671 -5.909 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.359 4.627 -4.307 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.329 4.504 -6.797 1.00 0.00 H new ATOM 474 N CYS A 33 -0.273 -1.348 -1.093 1.00 0.00 N ATOM 475 CA CYS A 33 0.604 -2.505 -1.169 1.00 0.00 C ATOM 476 C CYS A 33 0.983 -2.724 -2.635 1.00 0.00 C ATOM 477 O CYS A 33 0.203 -3.283 -3.405 1.00 0.00 O ATOM 478 CB CYS A 33 -0.044 -3.747 -0.555 1.00 0.00 C ATOM 479 SG CYS A 33 0.027 -3.825 1.272 1.00 0.00 S ATOM 0 H CYS A 33 -1.269 -1.565 -1.130 1.00 0.00 H new ATOM 0 HA CYS A 33 1.506 -2.321 -0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.088 -3.787 -0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.444 -4.633 -0.962 1.00 0.00 H new ATOM 484 N ARG A 34 2.182 -2.273 -2.976 1.00 0.00 N ATOM 485 CA ARG A 34 2.675 -2.414 -4.336 1.00 0.00 C ATOM 486 C ARG A 34 4.093 -2.986 -4.330 1.00 0.00 C ATOM 487 O ARG A 34 4.296 -4.150 -3.985 1.00 0.00 O ATOM 488 CB ARG A 34 2.679 -1.067 -5.062 1.00 0.00 C ATOM 489 CG ARG A 34 2.199 -1.222 -6.507 1.00 0.00 C ATOM 490 CD ARG A 34 1.046 -0.262 -6.807 1.00 0.00 C ATOM 491 NE ARG A 34 -0.070 -0.995 -7.449 1.00 0.00 N ATOM 492 CZ ARG A 34 -0.698 -2.040 -6.894 1.00 0.00 C ATOM 493 NH1 ARG A 34 -0.327 -2.481 -5.685 1.00 0.00 N ATOM 494 NH2 ARG A 34 -1.699 -2.645 -7.549 1.00 0.00 N ATOM 0 H ARG A 34 2.826 -1.810 -2.334 1.00 0.00 H new ATOM 0 HA ARG A 34 2.007 -3.096 -4.862 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.035 -0.363 -4.534 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.685 -0.647 -5.052 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.025 -1.029 -7.191 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.876 -2.249 -6.679 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.702 0.205 -5.884 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.390 0.539 -7.461 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.379 -0.685 -8.370 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.434 -2.021 -5.186 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.806 -3.277 -5.263 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.982 -2.310 -8.470 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.177 -3.441 -7.127 1.00 0.00 H new