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+ -136:sc= 0.844 (180deg=-0.059) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0734 USER MOD Single : A 11 GLN : amide:sc= -3.33 K(o=-3.3,f=-7.3!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 21 THR OG1 : rot 180:sc= -3.55! 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) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.696 -8.504 7.724 1.00 0.00 N ATOM 2 CA CYS A 1 -3.568 -8.082 6.912 1.00 0.00 C ATOM 3 C CYS A 1 -4.064 -7.049 5.899 1.00 0.00 C ATOM 4 O CYS A 1 -5.264 -6.797 5.801 1.00 0.00 O ATOM 5 CB CYS A 1 -2.888 -9.270 6.227 1.00 0.00 C ATOM 6 SG CYS A 1 -4.024 -10.608 5.705 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.410 -8.540 8.723 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.477 -7.827 7.611 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.009 -9.448 7.420 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.808 -7.629 7.549 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.350 -8.907 5.351 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.146 -9.687 6.907 1.00 0.00 H new ATOM 11 N VAL A 2 -3.115 -6.476 5.173 1.00 0.00 N ATOM 12 CA VAL A 2 -3.441 -5.475 4.171 1.00 0.00 C ATOM 13 C VAL A 2 -3.307 -6.091 2.777 1.00 0.00 C ATOM 14 O VAL A 2 -2.356 -6.823 2.507 1.00 0.00 O ATOM 15 CB VAL A 2 -2.565 -4.237 4.365 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.025 -3.733 3.024 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.329 -3.133 5.097 1.00 0.00 C ATOM 0 H VAL A 2 -2.120 -6.686 5.259 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.474 -5.146 4.282 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.715 -4.522 4.984 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.405 -2.852 3.189 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.427 -4.515 2.556 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.858 -3.473 2.371 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.683 -2.264 5.222 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.207 -2.851 4.516 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.643 -3.495 6.076 1.00 0.00 H new ATOM 27 N ARG A 3 -4.272 -5.772 1.927 1.00 0.00 N ATOM 28 CA ARG A 3 -4.273 -6.286 0.569 1.00 0.00 C ATOM 29 C ARG A 3 -3.442 -5.378 -0.342 1.00 0.00 C ATOM 30 O ARG A 3 -3.235 -4.207 -0.034 1.00 0.00 O ATOM 31 CB ARG A 3 -5.698 -6.382 0.017 1.00 0.00 C ATOM 32 CG ARG A 3 -6.504 -7.443 0.768 1.00 0.00 C ATOM 33 CD ARG A 3 -7.154 -6.853 2.021 1.00 0.00 C ATOM 34 NE ARG A 3 -6.580 -7.482 3.232 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.942 -8.685 3.696 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.878 -9.398 3.055 1.00 0.00 N ATOM 37 NH2 ARG A 3 -6.368 -9.177 4.803 1.00 0.00 N ATOM 0 H ARG A 3 -5.059 -5.164 2.153 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.836 -7.284 0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.192 -5.414 0.105 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.665 -6.628 -1.044 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.273 -7.851 0.113 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.851 -8.270 1.048 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.995 -5.775 2.050 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.232 -7.015 1.993 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.864 -6.967 3.745 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.316 -9.025 2.213 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.153 -10.314 3.409 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.656 -8.635 5.292 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.644 -10.093 5.156 1.00 0.00 H new ATOM 51 N LEU A 4 -2.989 -5.956 -1.445 1.00 0.00 N ATOM 52 CA LEU A 4 -2.185 -5.216 -2.401 1.00 0.00 C ATOM 53 C LEU A 4 -2.941 -3.955 -2.828 1.00 0.00 C ATOM 54 O LEU A 4 -2.350 -2.883 -2.947 1.00 0.00 O ATOM 55 CB LEU A 4 -1.778 -6.115 -3.571 1.00 0.00 C ATOM 56 CG LEU A 4 -0.439 -5.787 -4.234 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.507 -6.988 -4.181 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.645 -5.283 -5.664 1.00 0.00 C ATOM 0 H LEU A 4 -3.164 -6.929 -1.697 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.252 -4.890 -1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.743 -7.145 -3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.559 -6.066 -4.330 1.00 0.00 H new ATOM 0 HG LEU A 4 0.032 -4.980 -3.672 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.452 -6.728 -4.659 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.689 -7.262 -3.142 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.055 -7.831 -4.704 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.322 -5.057 -6.113 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.147 -6.051 -6.252 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.257 -4.381 -5.647 1.00 0.00 H new ATOM 70 N HIS A 5 -4.236 -4.128 -3.048 1.00 0.00 N ATOM 71 CA HIS A 5 -5.078 -3.018 -3.460 1.00 0.00 C ATOM 72 C HIS A 5 -5.651 -2.321 -2.222 1.00 0.00 C ATOM 73 O HIS A 5 -6.837 -2.000 -2.182 1.00 0.00 O ATOM 74 CB HIS A 5 -6.164 -3.490 -4.430 1.00 0.00 C ATOM 75 CG HIS A 5 -6.357 -2.585 -5.623 1.00 0.00 C ATOM 76 ND1 HIS A 5 -5.477 -2.555 -6.692 1.00 0.00 N ATOM 77 CD2 HIS A 5 -7.337 -1.679 -5.905 1.00 0.00 C ATOM 78 CE1 HIS A 5 -5.918 -1.667 -7.571 1.00 0.00 C ATOM 79 NE2 HIS A 5 -7.070 -1.124 -7.081 1.00 0.00 N ATOM 0 H HIS A 5 -4.722 -5.019 -2.949 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.480 -2.286 -4.003 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.912 -4.490 -4.783 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.108 -3.570 -3.891 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.186 -1.452 -5.278 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.448 -1.417 -8.511 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.633 -0.409 -7.542 1.00 0.00 H new ATOM 88 N GLU A 6 -4.781 -2.110 -1.247 1.00 0.00 N ATOM 89 CA GLU A 6 -5.186 -1.459 -0.013 1.00 0.00 C ATOM 90 C GLU A 6 -4.043 -0.600 0.532 1.00 0.00 C ATOM 91 O GLU A 6 -3.018 -1.125 0.967 1.00 0.00 O ATOM 92 CB GLU A 6 -5.643 -2.485 1.026 1.00 0.00 C ATOM 93 CG GLU A 6 -7.090 -2.915 0.772 1.00 0.00 C ATOM 94 CD GLU A 6 -7.720 -3.495 2.040 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.983 -3.602 3.042 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.926 -3.818 1.977 1.00 0.00 O ATOM 0 H GLU A 6 -3.798 -2.378 -1.286 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.034 -0.809 -0.230 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.990 -3.357 0.993 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.556 -2.059 2.026 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.673 -2.060 0.431 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.118 -3.658 -0.025 1.00 0.00 H new ATOM 103 N SER A 7 -4.257 0.707 0.495 1.00 0.00 N ATOM 104 CA SER A 7 -3.258 1.643 0.979 1.00 0.00 C ATOM 105 C SER A 7 -2.560 1.072 2.215 1.00 0.00 C ATOM 106 O SER A 7 -3.128 0.244 2.925 1.00 0.00 O ATOM 107 CB SER A 7 -3.885 3.000 1.305 1.00 0.00 C ATOM 108 OG SER A 7 -3.372 3.550 2.514 1.00 0.00 O ATOM 0 H SER A 7 -5.108 1.140 0.137 1.00 0.00 H new ATOM 0 HA SER A 7 -2.521 1.793 0.190 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.698 3.692 0.484 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.966 2.889 1.388 1.00 0.00 H new ATOM 0 HG SER A 7 -3.797 4.417 2.685 1.00 0.00 H new ATOM 114 N CYS A 8 -1.339 1.536 2.434 1.00 0.00 N ATOM 115 CA CYS A 8 -0.558 1.082 3.572 1.00 0.00 C ATOM 116 C CYS A 8 -0.185 2.301 4.418 1.00 0.00 C ATOM 117 O CYS A 8 0.493 2.171 5.435 1.00 0.00 O ATOM 118 CB CYS A 8 0.676 0.292 3.133 1.00 0.00 C ATOM 119 SG CYS A 8 1.124 0.488 1.368 1.00 0.00 S ATOM 0 H CYS A 8 -0.871 2.222 1.842 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.153 0.394 4.172 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.524 0.600 3.745 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.504 -0.765 3.335 1.00 0.00 H new ATOM 124 N LEU A 9 -0.642 3.459 3.963 1.00 0.00 N ATOM 125 CA LEU A 9 -0.365 4.701 4.664 1.00 0.00 C ATOM 126 C LEU A 9 -0.401 4.448 6.172 1.00 0.00 C ATOM 127 O LEU A 9 -1.459 4.174 6.735 1.00 0.00 O ATOM 128 CB LEU A 9 -1.320 5.803 4.201 1.00 0.00 C ATOM 129 CG LEU A 9 -0.997 6.449 2.854 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.172 7.291 2.353 1.00 0.00 C ATOM 131 CD2 LEU A 9 0.298 7.261 2.932 1.00 0.00 C ATOM 0 H LEU A 9 -1.202 3.563 3.117 1.00 0.00 H new ATOM 0 HA LEU A 9 0.636 5.059 4.424 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.326 5.386 4.149 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.337 6.584 4.961 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.836 5.655 2.125 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.915 7.739 1.393 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.050 6.656 2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.389 8.079 3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.505 7.710 1.961 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.190 8.047 3.680 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.122 6.605 3.212 1.00 0.00 H new ATOM 143 N GLY A 10 0.770 4.550 6.784 1.00 0.00 N ATOM 144 CA GLY A 10 0.887 4.336 8.217 1.00 0.00 C ATOM 145 C GLY A 10 -0.034 3.205 8.679 1.00 0.00 C ATOM 146 O GLY A 10 -0.777 3.361 9.648 1.00 0.00 O ATOM 0 H GLY A 10 1.646 4.778 6.314 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.920 4.095 8.469 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.635 5.254 8.747 1.00 0.00 H new ATOM 150 N GLN A 11 0.046 2.091 7.966 1.00 0.00 N ATOM 151 CA GLN A 11 -0.772 0.935 8.291 1.00 0.00 C ATOM 152 C GLN A 11 -0.230 0.236 9.539 1.00 0.00 C ATOM 153 O GLN A 11 0.982 0.173 9.744 1.00 0.00 O ATOM 154 CB GLN A 11 -0.845 -0.034 7.109 1.00 0.00 C ATOM 155 CG GLN A 11 0.251 -1.097 7.203 1.00 0.00 C ATOM 156 CD GLN A 11 1.625 -0.497 6.897 1.00 0.00 C ATOM 157 OE1 GLN A 11 1.842 0.133 5.875 1.00 0.00 O ATOM 158 NE2 GLN A 11 2.537 -0.726 7.838 1.00 0.00 N ATOM 0 H GLN A 11 0.664 1.965 7.165 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.785 1.278 8.501 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.823 -0.515 7.089 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.742 0.518 6.175 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.255 -1.533 8.202 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.039 -1.906 6.503 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.288 -1.261 8.670 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.485 -0.366 7.728 1.00 0.00 H new ATOM 167 N GLN A 12 -1.154 -0.272 10.343 1.00 0.00 N ATOM 168 CA GLN A 12 -0.783 -0.963 11.567 1.00 0.00 C ATOM 169 C GLN A 12 -0.730 -2.473 11.326 1.00 0.00 C ATOM 170 O GLN A 12 -0.187 -3.216 12.143 1.00 0.00 O ATOM 171 CB GLN A 12 -1.751 -0.622 12.702 1.00 0.00 C ATOM 172 CG GLN A 12 -1.083 0.285 13.738 1.00 0.00 C ATOM 173 CD GLN A 12 -2.094 1.254 14.352 1.00 0.00 C ATOM 174 OE1 GLN A 12 -3.229 0.910 14.634 1.00 0.00 O ATOM 175 NE2 GLN A 12 -1.620 2.482 14.542 1.00 0.00 N ATOM 0 H GLN A 12 -2.158 -0.219 10.171 1.00 0.00 H new ATOM 0 HA GLN A 12 0.210 -0.627 11.867 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.634 -0.128 12.296 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.092 -1.539 13.182 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.634 -0.323 14.523 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.275 0.846 13.268 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.658 2.703 14.283 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.218 3.203 14.947 1.00 0.00 H new ATOM 184 N VAL A 13 -1.300 -2.882 10.203 1.00 0.00 N ATOM 185 CA VAL A 13 -1.324 -4.290 9.845 1.00 0.00 C ATOM 186 C VAL A 13 -0.365 -4.532 8.677 1.00 0.00 C ATOM 187 O VAL A 13 -0.120 -3.633 7.875 1.00 0.00 O ATOM 188 CB VAL A 13 -2.758 -4.729 9.542 1.00 0.00 C ATOM 189 CG1 VAL A 13 -3.274 -5.695 10.611 1.00 0.00 C ATOM 190 CG2 VAL A 13 -3.684 -3.519 9.403 1.00 0.00 C ATOM 0 H VAL A 13 -1.749 -2.263 9.528 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.981 -4.902 10.679 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.752 -5.257 8.589 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.295 -5.991 10.371 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.637 -6.579 10.640 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.258 -5.204 11.584 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.697 -3.859 9.188 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.682 -2.950 10.333 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.334 -2.884 8.589 1.00 0.00 H new ATOM 200 N PRO A 14 0.165 -5.782 8.618 1.00 0.00 N ATOM 201 CA PRO A 14 1.090 -6.154 7.561 1.00 0.00 C ATOM 202 C PRO A 14 0.356 -6.364 6.237 1.00 0.00 C ATOM 203 O PRO A 14 -0.873 -6.422 6.207 1.00 0.00 O ATOM 204 CB PRO A 14 1.779 -7.412 8.066 1.00 0.00 C ATOM 205 CG PRO A 14 0.890 -7.960 9.170 1.00 0.00 C ATOM 206 CD PRO A 14 -0.103 -6.873 9.551 1.00 0.00 C ATOM 0 HA PRO A 14 1.821 -5.374 7.348 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.899 -8.140 7.264 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.776 -7.186 8.444 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.366 -8.854 8.830 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.488 -8.250 10.034 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.130 -7.226 9.462 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.036 -6.554 10.584 1.00 0.00 H new ATOM 214 N CYS A 15 1.138 -6.476 5.173 1.00 0.00 N ATOM 215 CA CYS A 15 0.577 -6.679 3.848 1.00 0.00 C ATOM 216 C CYS A 15 0.465 -8.184 3.600 1.00 0.00 C ATOM 217 O CYS A 15 1.475 -8.883 3.538 1.00 0.00 O ATOM 218 CB CYS A 15 1.408 -5.982 2.769 1.00 0.00 C ATOM 219 SG CYS A 15 0.572 -5.810 1.150 1.00 0.00 S ATOM 0 H CYS A 15 2.157 -6.430 5.202 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.414 -6.229 3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.684 -4.990 3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.334 -6.539 2.627 1.00 0.00 H new ATOM 224 N CYS A 16 -0.772 -8.640 3.466 1.00 0.00 N ATOM 225 CA CYS A 16 -1.028 -10.050 3.226 1.00 0.00 C ATOM 226 C CYS A 16 -0.186 -10.494 2.027 1.00 0.00 C ATOM 227 O CYS A 16 0.162 -11.667 1.909 1.00 0.00 O ATOM 228 CB CYS A 16 -2.517 -10.325 3.009 1.00 0.00 C ATOM 229 SG CYS A 16 -3.243 -11.561 4.147 1.00 0.00 S ATOM 0 H CYS A 16 -1.608 -8.058 3.519 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.742 -10.629 4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.064 -9.388 3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.664 -10.665 1.984 1.00 0.00 H new ATOM 234 N ASP A 17 0.115 -9.532 1.167 1.00 0.00 N ATOM 235 CA ASP A 17 0.910 -9.809 -0.018 1.00 0.00 C ATOM 236 C ASP A 17 2.335 -10.174 0.403 1.00 0.00 C ATOM 237 O ASP A 17 2.869 -9.608 1.355 1.00 0.00 O ATOM 238 CB ASP A 17 0.985 -8.583 -0.929 1.00 0.00 C ATOM 239 CG ASP A 17 -0.349 -8.148 -1.540 1.00 0.00 C ATOM 240 OD1 ASP A 17 -0.926 -8.969 -2.284 1.00 0.00 O ATOM 241 OD2 ASP A 17 -0.760 -7.004 -1.248 1.00 0.00 O ATOM 0 H ASP A 17 -0.177 -8.560 1.267 1.00 0.00 H new ATOM 0 HA ASP A 17 0.438 -10.630 -0.557 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.395 -7.750 -0.358 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.686 -8.792 -1.737 1.00 0.00 H new ATOM 246 N PRO A 18 2.924 -11.143 -0.347 1.00 0.00 N ATOM 247 CA PRO A 18 4.278 -11.590 -0.062 1.00 0.00 C ATOM 248 C PRO A 18 5.307 -10.556 -0.525 1.00 0.00 C ATOM 249 O PRO A 18 5.765 -9.735 0.266 1.00 0.00 O ATOM 250 CB PRO A 18 4.411 -12.924 -0.780 1.00 0.00 C ATOM 251 CG PRO A 18 3.298 -12.951 -1.816 1.00 0.00 C ATOM 252 CD PRO A 18 2.323 -11.835 -1.484 1.00 0.00 C ATOM 0 HA PRO A 18 4.466 -11.706 1.005 1.00 0.00 H new ATOM 0 HB2 PRO A 18 5.388 -13.017 -1.254 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.315 -13.755 -0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.706 -12.816 -2.818 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.791 -13.916 -1.806 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.188 -11.162 -2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.339 -12.231 -1.232 1.00 0.00 H new ATOM 260 N ALA A 19 5.638 -10.631 -1.807 1.00 0.00 N ATOM 261 CA ALA A 19 6.602 -9.712 -2.384 1.00 0.00 C ATOM 262 C ALA A 19 5.894 -8.415 -2.778 1.00 0.00 C ATOM 263 O ALA A 19 6.004 -7.963 -3.916 1.00 0.00 O ATOM 264 CB ALA A 19 7.297 -10.381 -3.573 1.00 0.00 C ATOM 0 H ALA A 19 5.255 -11.314 -2.461 1.00 0.00 H new ATOM 0 HA ALA A 19 7.372 -9.458 -1.656 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.021 -9.691 -4.007 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.811 -11.281 -3.235 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.555 -10.648 -4.325 1.00 0.00 H new ATOM 270 N ALA A 20 5.179 -7.852 -1.813 1.00 0.00 N ATOM 271 CA ALA A 20 4.452 -6.616 -2.046 1.00 0.00 C ATOM 272 C ALA A 20 5.421 -5.435 -1.957 1.00 0.00 C ATOM 273 O ALA A 20 6.514 -5.565 -1.410 1.00 0.00 O ATOM 274 CB ALA A 20 3.303 -6.504 -1.041 1.00 0.00 C ATOM 0 H ALA A 20 5.088 -8.229 -0.870 1.00 0.00 H new ATOM 0 HA ALA A 20 4.015 -6.609 -3.045 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.757 -5.577 -1.215 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.628 -7.351 -1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.705 -6.504 -0.028 1.00 0.00 H new ATOM 280 N THR A 21 4.983 -4.310 -2.503 1.00 0.00 N ATOM 281 CA THR A 21 5.798 -3.107 -2.493 1.00 0.00 C ATOM 282 C THR A 21 4.928 -1.877 -2.228 1.00 0.00 C ATOM 283 O THR A 21 4.326 -1.328 -3.149 1.00 0.00 O ATOM 284 CB THR A 21 6.558 -3.040 -3.820 1.00 0.00 C ATOM 285 OG1 THR A 21 5.909 -4.006 -4.641 1.00 0.00 O ATOM 286 CG2 THR A 21 7.993 -3.556 -3.699 1.00 0.00 C ATOM 0 H THR A 21 4.075 -4.206 -2.955 1.00 0.00 H new ATOM 0 HA THR A 21 6.529 -3.130 -1.684 1.00 0.00 H new ATOM 0 HB THR A 21 6.572 -2.011 -4.179 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.338 -4.028 -5.522 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.488 -3.487 -4.668 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.536 -2.954 -2.971 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.979 -4.596 -3.372 1.00 0.00 H new ATOM 294 N CYS A 22 4.892 -1.478 -0.964 1.00 0.00 N ATOM 295 CA CYS A 22 4.107 -0.322 -0.567 1.00 0.00 C ATOM 296 C CYS A 22 4.624 0.897 -1.333 1.00 0.00 C ATOM 297 O CYS A 22 5.477 1.630 -0.835 1.00 0.00 O ATOM 298 CB CYS A 22 4.147 -0.105 0.947 1.00 0.00 C ATOM 299 SG CYS A 22 3.052 1.226 1.561 1.00 0.00 S ATOM 0 H CYS A 22 5.394 -1.935 -0.203 1.00 0.00 H new ATOM 0 HA CYS A 22 3.059 -0.488 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.874 -1.038 1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.172 0.123 1.240 1.00 0.00 H new ATOM 304 N TYR A 23 4.086 1.076 -2.530 1.00 0.00 N ATOM 305 CA TYR A 23 4.483 2.194 -3.370 1.00 0.00 C ATOM 306 C TYR A 23 3.501 3.359 -3.230 1.00 0.00 C ATOM 307 O TYR A 23 2.304 3.148 -3.049 1.00 0.00 O ATOM 308 CB TYR A 23 4.441 1.676 -4.809 1.00 0.00 C ATOM 309 CG TYR A 23 5.234 2.531 -5.800 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.605 2.401 -5.881 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.575 3.430 -6.615 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.351 3.205 -6.814 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.321 4.234 -7.549 1.00 0.00 C ATOM 314 CZ TYR A 23 6.673 4.081 -7.602 1.00 0.00 C ATOM 315 OH TYR A 23 7.377 4.841 -8.484 1.00 0.00 O ATOM 0 H TYR A 23 3.378 0.466 -2.939 1.00 0.00 H new ATOM 0 HA TYR A 23 5.471 2.557 -3.086 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.830 0.658 -4.830 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.403 1.627 -5.137 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.119 1.696 -5.244 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.501 3.530 -6.552 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.425 3.114 -6.886 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.819 4.942 -8.192 1.00 0.00 H new ATOM 0 HH TYR A 23 6.762 5.420 -8.981 1.00 0.00 H new ATOM 325 N CYS A 24 4.047 4.564 -3.319 1.00 0.00 N ATOM 326 CA CYS A 24 3.234 5.763 -3.206 1.00 0.00 C ATOM 327 C CYS A 24 3.391 6.573 -4.494 1.00 0.00 C ATOM 328 O CYS A 24 4.506 6.904 -4.892 1.00 0.00 O ATOM 329 CB CYS A 24 3.606 6.582 -1.968 1.00 0.00 C ATOM 330 SG CYS A 24 4.288 5.607 -0.578 1.00 0.00 S ATOM 0 H CYS A 24 5.041 4.735 -3.468 1.00 0.00 H new ATOM 0 HA CYS A 24 2.188 5.486 -3.078 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.337 7.338 -2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.719 7.112 -1.621 1.00 0.00 H new ATOM 335 N ARG A 25 2.255 6.869 -5.110 1.00 0.00 N ATOM 336 CA ARG A 25 2.253 7.634 -6.346 1.00 0.00 C ATOM 337 C ARG A 25 2.760 9.054 -6.092 1.00 0.00 C ATOM 338 O ARG A 25 3.824 9.434 -6.581 1.00 0.00 O ATOM 339 CB ARG A 25 0.848 7.702 -6.948 1.00 0.00 C ATOM 340 CG ARG A 25 0.761 8.798 -8.013 1.00 0.00 C ATOM 341 CD ARG A 25 1.966 8.745 -8.953 1.00 0.00 C ATOM 342 NE ARG A 25 2.292 7.339 -9.280 1.00 0.00 N ATOM 343 CZ ARG A 25 2.921 6.955 -10.401 1.00 0.00 C ATOM 344 NH1 ARG A 25 3.295 7.869 -11.306 1.00 0.00 N ATOM 345 NH2 ARG A 25 3.175 5.658 -10.614 1.00 0.00 N ATOM 0 H ARG A 25 1.331 6.593 -4.777 1.00 0.00 H new ATOM 0 HA ARG A 25 2.914 7.129 -7.050 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.591 6.739 -7.390 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.120 7.896 -6.160 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.158 8.680 -8.587 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.713 9.775 -7.532 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.749 9.299 -9.867 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.824 9.226 -8.485 1.00 0.00 H new ATOM 0 HE ARG A 25 2.022 6.617 -8.612 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.102 8.857 -11.143 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.773 7.577 -12.158 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.890 4.963 -9.924 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.653 5.365 -11.466 1.00 0.00 H new ATOM 359 N PHE A 26 1.977 9.801 -5.328 1.00 0.00 N ATOM 360 CA PHE A 26 2.335 11.172 -5.003 1.00 0.00 C ATOM 361 C PHE A 26 3.345 11.217 -3.854 1.00 0.00 C ATOM 362 O PHE A 26 4.066 10.249 -3.618 1.00 0.00 O ATOM 363 CB PHE A 26 1.050 11.877 -4.565 1.00 0.00 C ATOM 364 CG PHE A 26 0.940 13.325 -5.048 1.00 0.00 C ATOM 365 CD1 PHE A 26 1.132 13.621 -6.361 1.00 0.00 C ATOM 366 CD2 PHE A 26 0.650 14.317 -4.163 1.00 0.00 C ATOM 367 CE1 PHE A 26 1.030 14.963 -6.809 1.00 0.00 C ATOM 368 CE2 PHE A 26 0.547 15.660 -4.611 1.00 0.00 C ATOM 369 CZ PHE A 26 0.739 15.955 -5.924 1.00 0.00 C ATOM 0 H PHE A 26 1.096 9.483 -4.924 1.00 0.00 H new ATOM 0 HA PHE A 26 2.789 11.654 -5.869 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.194 11.314 -4.937 1.00 0.00 H new ATOM 0 HB3 PHE A 26 0.992 11.862 -3.477 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.362 12.834 -7.063 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.498 14.083 -3.120 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.183 15.197 -7.852 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.316 16.447 -3.909 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.661 16.977 -6.265 1.00 0.00 H new ATOM 379 N PHE A 27 3.365 12.352 -3.171 1.00 0.00 N ATOM 380 CA PHE A 27 4.275 12.537 -2.052 1.00 0.00 C ATOM 381 C PHE A 27 3.766 11.810 -0.806 1.00 0.00 C ATOM 382 O PHE A 27 4.418 10.894 -0.307 1.00 0.00 O ATOM 383 CB PHE A 27 4.331 14.038 -1.766 1.00 0.00 C ATOM 384 CG PHE A 27 5.495 14.456 -0.865 1.00 0.00 C ATOM 385 CD1 PHE A 27 6.777 14.232 -1.262 1.00 0.00 C ATOM 386 CD2 PHE A 27 5.249 15.050 0.333 1.00 0.00 C ATOM 387 CE1 PHE A 27 7.856 14.620 -0.426 1.00 0.00 C ATOM 388 CE2 PHE A 27 6.328 15.439 1.170 1.00 0.00 C ATOM 389 CZ PHE A 27 7.610 15.215 0.772 1.00 0.00 C ATOM 0 H PHE A 27 2.766 13.153 -3.370 1.00 0.00 H new ATOM 0 HA PHE A 27 5.257 12.133 -2.299 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.406 14.575 -2.711 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.395 14.344 -1.299 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.973 13.759 -2.213 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.231 15.226 0.648 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.874 14.443 -0.741 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.132 15.912 2.121 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.432 15.510 1.407 1.00 0.00 H new ATOM 399 N ASN A 28 2.606 12.245 -0.339 1.00 0.00 N ATOM 400 CA ASN A 28 2.001 11.648 0.840 1.00 0.00 C ATOM 401 C ASN A 28 0.478 11.666 0.693 1.00 0.00 C ATOM 402 O ASN A 28 -0.196 12.504 1.291 1.00 0.00 O ATOM 403 CB ASN A 28 2.364 12.433 2.102 1.00 0.00 C ATOM 404 CG ASN A 28 2.418 11.512 3.324 1.00 0.00 C ATOM 405 OD1 ASN A 28 1.427 11.255 3.984 1.00 0.00 O ATOM 406 ND2 ASN A 28 3.630 11.031 3.584 1.00 0.00 N ATOM 0 H ASN A 28 2.068 13.005 -0.756 1.00 0.00 H new ATOM 0 HA ASN A 28 2.374 10.628 0.930 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.330 12.920 1.966 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.630 13.221 2.268 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.771 10.406 4.378 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.419 11.287 2.990 1.00 0.00 H new ATOM 413 N ALA A 29 -0.018 10.733 -0.108 1.00 0.00 N ATOM 414 CA ALA A 29 -1.449 10.633 -0.340 1.00 0.00 C ATOM 415 C ALA A 29 -1.794 9.200 -0.752 1.00 0.00 C ATOM 416 O ALA A 29 -2.414 8.462 0.012 1.00 0.00 O ATOM 417 CB ALA A 29 -1.868 11.659 -1.394 1.00 0.00 C ATOM 0 H ALA A 29 0.545 10.041 -0.603 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.003 10.857 0.572 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.941 11.584 -1.568 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.627 12.662 -1.042 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.335 11.463 -2.324 1.00 0.00 H new ATOM 423 N PHE A 30 -1.377 8.848 -1.960 1.00 0.00 N ATOM 424 CA PHE A 30 -1.634 7.517 -2.482 1.00 0.00 C ATOM 425 C PHE A 30 -0.443 6.590 -2.231 1.00 0.00 C ATOM 426 O PHE A 30 0.615 6.755 -2.836 1.00 0.00 O ATOM 427 CB PHE A 30 -1.843 7.662 -3.991 1.00 0.00 C ATOM 428 CG PHE A 30 -3.310 7.772 -4.408 1.00 0.00 C ATOM 429 CD1 PHE A 30 -4.176 6.761 -4.125 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.750 8.881 -5.062 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.538 6.863 -4.512 1.00 0.00 C ATOM 432 CE2 PHE A 30 -5.112 8.982 -5.449 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.978 7.973 -5.166 1.00 0.00 C ATOM 0 H PHE A 30 -0.863 9.462 -2.592 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.506 7.086 -1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.310 8.547 -4.338 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.396 6.804 -4.493 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.827 5.881 -3.606 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.063 9.684 -5.287 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.225 6.060 -4.288 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.461 9.862 -5.969 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.014 8.052 -5.460 1.00 0.00 H new ATOM 443 N CYS A 31 -0.656 5.635 -1.337 1.00 0.00 N ATOM 444 CA CYS A 31 0.386 4.680 -0.998 1.00 0.00 C ATOM 445 C CYS A 31 -0.276 3.343 -0.667 1.00 0.00 C ATOM 446 O CYS A 31 -1.014 3.236 0.312 1.00 0.00 O ATOM 447 CB CYS A 31 1.261 5.184 0.151 1.00 0.00 C ATOM 448 SG CYS A 31 2.937 4.451 0.218 1.00 0.00 S ATOM 0 H CYS A 31 -1.535 5.502 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 31 1.055 4.551 -1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.356 6.267 0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.752 4.980 1.093 1.00 0.00 H new ATOM 453 N TYR A 32 0.010 2.354 -1.502 1.00 0.00 N ATOM 454 CA TYR A 32 -0.549 1.026 -1.311 1.00 0.00 C ATOM 455 C TYR A 32 0.470 -0.055 -1.675 1.00 0.00 C ATOM 456 O TYR A 32 1.548 0.249 -2.182 1.00 0.00 O ATOM 457 CB TYR A 32 -1.742 0.929 -2.265 1.00 0.00 C ATOM 458 CG TYR A 32 -1.684 1.912 -3.436 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.592 1.917 -4.278 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.724 2.794 -3.648 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.536 2.842 -5.380 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.669 3.720 -4.750 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.578 3.697 -5.563 1.00 0.00 C ATOM 464 OH TYR A 32 -1.527 4.571 -6.603 1.00 0.00 O ATOM 0 H TYR A 32 0.622 2.446 -2.313 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.834 0.875 -0.270 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.798 -0.086 -2.658 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.659 1.104 -1.702 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.222 1.227 -4.111 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.579 2.790 -2.988 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.314 2.857 -6.046 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.475 4.417 -4.927 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.340 5.118 -6.611 1.00 0.00 H new ATOM 474 N CYS A 33 0.092 -1.295 -1.402 1.00 0.00 N ATOM 475 CA CYS A 33 0.958 -2.424 -1.696 1.00 0.00 C ATOM 476 C CYS A 33 0.943 -2.661 -3.207 1.00 0.00 C ATOM 477 O CYS A 33 -0.123 -2.746 -3.815 1.00 0.00 O ATOM 478 CB CYS A 33 0.542 -3.674 -0.917 1.00 0.00 C ATOM 479 SG CYS A 33 1.529 -4.005 0.588 1.00 0.00 S ATOM 0 H CYS A 33 -0.803 -1.543 -0.980 1.00 0.00 H new ATOM 0 HA CYS A 33 1.975 -2.198 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.506 -3.576 -0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.613 -4.537 -1.578 1.00 0.00 H new ATOM 484 N ARG A 34 2.139 -2.762 -3.769 1.00 0.00 N ATOM 485 CA ARG A 34 2.277 -2.989 -5.198 1.00 0.00 C ATOM 486 C ARG A 34 3.462 -3.916 -5.477 1.00 0.00 C ATOM 487 O ARG A 34 3.660 -4.904 -4.772 1.00 0.00 O ATOM 488 CB ARG A 34 2.483 -1.670 -5.947 1.00 0.00 C ATOM 489 CG ARG A 34 3.012 -1.920 -7.361 1.00 0.00 C ATOM 490 CD ARG A 34 2.046 -2.798 -8.160 1.00 0.00 C ATOM 491 NE ARG A 34 2.795 -3.862 -8.864 1.00 0.00 N ATOM 492 CZ ARG A 34 2.892 -5.126 -8.427 1.00 0.00 C ATOM 493 NH1 ARG A 34 2.288 -5.490 -7.287 1.00 0.00 N ATOM 494 NH2 ARG A 34 3.592 -6.025 -9.131 1.00 0.00 N ATOM 0 H ARG A 34 3.021 -2.691 -3.261 1.00 0.00 H new ATOM 0 HA ARG A 34 1.357 -3.455 -5.550 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.540 -1.126 -5.998 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.184 -1.042 -5.398 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.153 -0.969 -7.874 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.988 -2.402 -7.308 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.308 -3.242 -7.492 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.499 -2.189 -8.880 1.00 0.00 H new ATOM 0 HE ARG A 34 3.267 -3.619 -9.735 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.754 -4.805 -6.751 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.362 -6.452 -6.955 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.051 -5.748 -9.999 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.666 -6.987 -8.799 1.00 0.00 H new