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+ 151:sc= 0.0263 (180deg=0) 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= -0.0959 USER MOD Single : A 11 GLN : amide:sc= -13.1! C(o=-13!,f=-17!) USER MOD Single : A 12 GLN : amide:sc= -3.78! C(o=-3.8!,f=-5.7!) 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=-0.00602 X(o=-0.006,f=-0.038) USER MOD Single : A 32 TYR OH : rot -157:sc= -0.311 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.123 -7.787 8.104 1.00 0.00 N ATOM 2 CA CYS A 1 -3.125 -7.586 7.068 1.00 0.00 C ATOM 3 C CYS A 1 -3.665 -6.554 6.075 1.00 0.00 C ATOM 4 O CYS A 1 -4.725 -5.971 6.295 1.00 0.00 O ATOM 5 CB CYS A 1 -2.751 -8.900 6.379 1.00 0.00 C ATOM 6 SG CYS A 1 -4.090 -9.650 5.381 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.044 -8.754 8.479 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.968 -7.104 8.873 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.072 -7.648 7.703 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.204 -7.212 7.515 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.891 -8.724 5.733 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.438 -9.616 7.139 1.00 0.00 H new ATOM 11 N VAL A 2 -2.909 -6.361 5.003 1.00 0.00 N ATOM 12 CA VAL A 2 -3.299 -5.409 3.976 1.00 0.00 C ATOM 13 C VAL A 2 -3.125 -6.053 2.598 1.00 0.00 C ATOM 14 O VAL A 2 -2.108 -6.688 2.330 1.00 0.00 O ATOM 15 CB VAL A 2 -2.503 -4.113 4.134 1.00 0.00 C ATOM 16 CG1 VAL A 2 -1.710 -3.798 2.863 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.420 -2.948 4.512 1.00 0.00 C ATOM 0 H VAL A 2 -2.030 -6.847 4.824 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.351 -5.143 4.081 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.791 -4.255 4.947 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.153 -2.871 3.002 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.015 -4.612 2.657 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.397 -3.686 2.024 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.828 -2.039 4.618 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.168 -2.805 3.732 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.918 -3.169 5.456 1.00 0.00 H new ATOM 27 N ARG A 3 -4.137 -5.866 1.763 1.00 0.00 N ATOM 28 CA ARG A 3 -4.108 -6.422 0.419 1.00 0.00 C ATOM 29 C ARG A 3 -3.246 -5.551 -0.497 1.00 0.00 C ATOM 30 O ARG A 3 -2.797 -4.479 -0.097 1.00 0.00 O ATOM 31 CB ARG A 3 -5.519 -6.522 -0.164 1.00 0.00 C ATOM 32 CG ARG A 3 -6.263 -7.730 0.408 1.00 0.00 C ATOM 33 CD ARG A 3 -5.933 -9.001 -0.379 1.00 0.00 C ATOM 34 NE ARG A 3 -4.572 -9.470 -0.034 1.00 0.00 N ATOM 35 CZ ARG A 3 -3.809 -10.218 -0.842 1.00 0.00 C ATOM 36 NH1 ARG A 3 -4.267 -10.587 -2.046 1.00 0.00 N ATOM 37 NH2 ARG A 3 -2.585 -10.597 -0.445 1.00 0.00 N ATOM 0 H ARG A 3 -4.980 -5.339 1.990 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.680 -7.423 0.482 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.074 -5.610 0.058 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.463 -6.605 -1.249 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.992 -7.866 1.455 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.337 -7.548 0.378 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.663 -9.778 -0.153 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.998 -8.804 -1.449 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.192 -9.207 0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.197 -10.298 -2.348 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -3.685 -11.157 -2.660 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -2.236 -10.316 0.471 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -2.003 -11.167 -1.059 1.00 0.00 H new ATOM 51 N LEU A 4 -3.041 -6.045 -1.709 1.00 0.00 N ATOM 52 CA LEU A 4 -2.240 -5.326 -2.685 1.00 0.00 C ATOM 53 C LEU A 4 -2.870 -3.955 -2.943 1.00 0.00 C ATOM 54 O LEU A 4 -2.228 -2.925 -2.742 1.00 0.00 O ATOM 55 CB LEU A 4 -2.056 -6.166 -3.949 1.00 0.00 C ATOM 56 CG LEU A 4 -0.744 -5.955 -4.710 1.00 0.00 C ATOM 57 CD1 LEU A 4 -0.820 -4.713 -5.600 1.00 0.00 C ATOM 58 CD2 LEU A 4 0.444 -5.898 -3.747 1.00 0.00 C ATOM 0 H LEU A 4 -3.416 -6.935 -2.038 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.236 -5.149 -2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.129 -7.219 -3.676 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.884 -5.954 -4.626 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.587 -6.812 -5.366 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.124 -4.586 -6.129 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.628 -4.832 -6.322 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.011 -3.835 -4.983 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.364 -5.748 -4.312 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.308 -5.072 -3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.508 -6.834 -3.192 1.00 0.00 H new ATOM 70 N HIS A 5 -4.118 -3.987 -3.386 1.00 0.00 N ATOM 71 CA HIS A 5 -4.841 -2.761 -3.675 1.00 0.00 C ATOM 72 C HIS A 5 -5.457 -2.213 -2.385 1.00 0.00 C ATOM 73 O HIS A 5 -6.631 -1.846 -2.361 1.00 0.00 O ATOM 74 CB HIS A 5 -5.878 -2.987 -4.776 1.00 0.00 C ATOM 75 CG HIS A 5 -5.294 -3.491 -6.075 1.00 0.00 C ATOM 76 ND1 HIS A 5 -5.960 -4.378 -6.903 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.101 -3.222 -6.679 1.00 0.00 C ATOM 78 CE1 HIS A 5 -5.192 -4.625 -7.954 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.041 -3.908 -7.813 1.00 0.00 N ATOM 0 H HIS A 5 -4.647 -4.843 -3.552 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.150 -2.009 -4.056 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.620 -3.702 -4.421 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.403 -2.051 -4.964 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -3.335 -2.562 -6.299 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.435 -5.280 -8.778 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -3.262 -3.900 -8.471 1.00 0.00 H new ATOM 88 N GLU A 6 -4.638 -2.173 -1.345 1.00 0.00 N ATOM 89 CA GLU A 6 -5.087 -1.677 -0.057 1.00 0.00 C ATOM 90 C GLU A 6 -4.051 -0.715 0.532 1.00 0.00 C ATOM 91 O GLU A 6 -2.992 -1.141 0.987 1.00 0.00 O ATOM 92 CB GLU A 6 -5.372 -2.831 0.907 1.00 0.00 C ATOM 93 CG GLU A 6 -6.795 -3.362 0.718 1.00 0.00 C ATOM 94 CD GLU A 6 -7.146 -4.384 1.802 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.728 -4.152 2.956 1.00 0.00 O ATOM 96 OE2 GLU A 6 -7.826 -5.373 1.451 1.00 0.00 O ATOM 0 H GLU A 6 -3.665 -2.477 -1.369 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.019 -1.132 -0.205 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.655 -3.635 0.741 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.239 -2.493 1.935 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.503 -2.534 0.750 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.888 -3.823 -0.265 1.00 0.00 H new ATOM 103 N SER A 7 -4.396 0.563 0.503 1.00 0.00 N ATOM 104 CA SER A 7 -3.510 1.588 1.028 1.00 0.00 C ATOM 105 C SER A 7 -2.802 1.076 2.283 1.00 0.00 C ATOM 106 O SER A 7 -3.327 0.218 2.990 1.00 0.00 O ATOM 107 CB SER A 7 -4.279 2.874 1.340 1.00 0.00 C ATOM 108 OG SER A 7 -3.861 3.461 2.570 1.00 0.00 O ATOM 0 H SER A 7 -5.276 0.913 0.124 1.00 0.00 H new ATOM 0 HA SER A 7 -2.765 1.818 0.267 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.134 3.589 0.530 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.346 2.656 1.386 1.00 0.00 H new ATOM 0 HG SER A 7 -4.374 4.280 2.733 1.00 0.00 H new ATOM 114 N CYS A 8 -1.621 1.625 2.523 1.00 0.00 N ATOM 115 CA CYS A 8 -0.834 1.234 3.681 1.00 0.00 C ATOM 116 C CYS A 8 -0.678 2.455 4.590 1.00 0.00 C ATOM 117 O CYS A 8 -0.122 2.352 5.682 1.00 0.00 O ATOM 118 CB CYS A 8 0.520 0.647 3.274 1.00 0.00 C ATOM 119 SG CYS A 8 1.030 1.014 1.556 1.00 0.00 S ATOM 0 H CYS A 8 -1.189 2.338 1.935 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.350 0.442 4.224 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.283 1.026 3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.485 -0.435 3.405 1.00 0.00 H new ATOM 124 N LEU A 9 -1.178 3.582 4.105 1.00 0.00 N ATOM 125 CA LEU A 9 -1.100 4.821 4.859 1.00 0.00 C ATOM 126 C LEU A 9 -1.412 4.537 6.330 1.00 0.00 C ATOM 127 O LEU A 9 -2.498 4.057 6.658 1.00 0.00 O ATOM 128 CB LEU A 9 -2.002 5.887 4.234 1.00 0.00 C ATOM 129 CG LEU A 9 -1.294 6.960 3.406 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.140 7.366 2.196 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.921 8.164 4.272 1.00 0.00 C ATOM 0 H LEU A 9 -1.639 3.663 3.199 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.090 5.229 4.819 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.733 5.389 3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.557 6.379 5.033 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.365 6.538 3.024 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.614 8.130 1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.313 6.495 1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.096 7.762 2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.419 8.912 3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.824 8.596 4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.254 7.844 5.072 1.00 0.00 H new ATOM 143 N GLY A 10 -0.442 4.845 7.179 1.00 0.00 N ATOM 144 CA GLY A 10 -0.601 4.629 8.607 1.00 0.00 C ATOM 145 C GLY A 10 -1.202 3.251 8.890 1.00 0.00 C ATOM 146 O GLY A 10 -2.304 3.148 9.424 1.00 0.00 O ATOM 0 H GLY A 10 0.457 5.242 6.905 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.367 4.716 9.101 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.244 5.403 9.026 1.00 0.00 H new ATOM 150 N GLN A 11 -0.449 2.225 8.519 1.00 0.00 N ATOM 151 CA GLN A 11 -0.894 0.858 8.726 1.00 0.00 C ATOM 152 C GLN A 11 -0.321 0.306 10.034 1.00 0.00 C ATOM 153 O GLN A 11 0.603 0.884 10.604 1.00 0.00 O ATOM 154 CB GLN A 11 -0.507 -0.029 7.541 1.00 0.00 C ATOM 155 CG GLN A 11 -1.750 -0.576 6.837 1.00 0.00 C ATOM 156 CD GLN A 11 -1.501 -1.986 6.299 1.00 0.00 C ATOM 157 OE1 GLN A 11 -0.999 -2.182 5.205 1.00 0.00 O ATOM 158 NE2 GLN A 11 -1.879 -2.955 7.128 1.00 0.00 N ATOM 0 H GLN A 11 0.466 2.314 8.077 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.982 0.857 8.799 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.093 0.544 6.834 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.112 -0.856 7.888 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.589 -0.592 7.533 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.028 0.086 6.017 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.293 -2.721 8.030 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.755 -3.932 6.861 1.00 0.00 H new ATOM 167 N GLN A 12 -0.895 -0.804 10.472 1.00 0.00 N ATOM 168 CA GLN A 12 -0.454 -1.441 11.701 1.00 0.00 C ATOM 169 C GLN A 12 -0.258 -2.942 11.482 1.00 0.00 C ATOM 170 O GLN A 12 0.170 -3.655 12.388 1.00 0.00 O ATOM 171 CB GLN A 12 -1.442 -1.177 12.840 1.00 0.00 C ATOM 172 CG GLN A 12 -0.864 -0.182 13.848 1.00 0.00 C ATOM 173 CD GLN A 12 -0.252 1.027 13.136 1.00 0.00 C ATOM 174 OE1 GLN A 12 -0.887 1.699 12.343 1.00 0.00 O ATOM 175 NE2 GLN A 12 1.017 1.262 13.463 1.00 0.00 N ATOM 0 H GLN A 12 -1.663 -1.279 9.997 1.00 0.00 H new ATOM 0 HA GLN A 12 0.505 -1.008 11.987 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.375 -0.787 12.434 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.680 -2.114 13.344 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.649 0.150 14.527 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.104 -0.674 14.455 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.490 0.659 14.136 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.516 2.045 13.041 1.00 0.00 H new ATOM 184 N VAL A 13 -0.581 -3.378 10.274 1.00 0.00 N ATOM 185 CA VAL A 13 -0.445 -4.781 9.923 1.00 0.00 C ATOM 186 C VAL A 13 0.331 -4.902 8.611 1.00 0.00 C ATOM 187 O VAL A 13 0.372 -3.962 7.820 1.00 0.00 O ATOM 188 CB VAL A 13 -1.825 -5.442 9.864 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.873 -6.691 10.747 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.923 -4.451 10.256 1.00 0.00 C ATOM 0 H VAL A 13 -0.937 -2.784 9.525 1.00 0.00 H new ATOM 0 HA VAL A 13 0.123 -5.312 10.687 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.005 -5.753 8.835 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.864 -7.141 10.687 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.127 -7.408 10.404 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.662 -6.415 11.780 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.893 -4.945 10.206 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.748 -4.097 11.272 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.911 -3.604 9.570 1.00 0.00 H new ATOM 200 N PRO A 14 0.945 -6.100 8.415 1.00 0.00 N ATOM 201 CA PRO A 14 1.719 -6.358 7.212 1.00 0.00 C ATOM 202 C PRO A 14 0.802 -6.592 6.011 1.00 0.00 C ATOM 203 O PRO A 14 -0.416 -6.671 6.159 1.00 0.00 O ATOM 204 CB PRO A 14 2.578 -7.567 7.547 1.00 0.00 C ATOM 205 CG PRO A 14 1.923 -8.223 8.751 1.00 0.00 C ATOM 206 CD PRO A 14 0.919 -7.238 9.330 1.00 0.00 C ATOM 0 HA PRO A 14 2.342 -5.511 6.924 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.627 -8.257 6.705 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.601 -7.268 7.774 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.425 -9.148 8.458 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.673 -8.487 9.497 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.077 -7.676 9.388 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.195 -6.939 10.341 1.00 0.00 H new ATOM 214 N CYS A 15 1.423 -6.696 4.844 1.00 0.00 N ATOM 215 CA CYS A 15 0.678 -6.918 3.616 1.00 0.00 C ATOM 216 C CYS A 15 0.553 -8.427 3.398 1.00 0.00 C ATOM 217 O CYS A 15 1.558 -9.131 3.308 1.00 0.00 O ATOM 218 CB CYS A 15 1.333 -6.222 2.423 1.00 0.00 C ATOM 219 SG CYS A 15 0.236 -5.977 0.979 1.00 0.00 S ATOM 0 H CYS A 15 2.434 -6.631 4.723 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.316 -6.480 3.706 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.706 -5.250 2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.198 -6.807 2.109 1.00 0.00 H new ATOM 224 N CYS A 16 -0.690 -8.880 3.320 1.00 0.00 N ATOM 225 CA CYS A 16 -0.960 -10.294 3.113 1.00 0.00 C ATOM 226 C CYS A 16 -0.127 -10.773 1.923 1.00 0.00 C ATOM 227 O CYS A 16 0.212 -11.952 1.833 1.00 0.00 O ATOM 228 CB CYS A 16 -2.453 -10.560 2.910 1.00 0.00 C ATOM 229 SG CYS A 16 -3.326 -11.205 4.384 1.00 0.00 S ATOM 0 H CYS A 16 -1.521 -8.294 3.396 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.676 -10.856 4.003 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.934 -9.633 2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.573 -11.272 2.094 1.00 0.00 H new ATOM 234 N ASP A 17 0.180 -9.834 1.041 1.00 0.00 N ATOM 235 CA ASP A 17 0.967 -10.146 -0.141 1.00 0.00 C ATOM 236 C ASP A 17 2.455 -10.037 0.201 1.00 0.00 C ATOM 237 O ASP A 17 2.921 -8.985 0.635 1.00 0.00 O ATOM 238 CB ASP A 17 0.669 -9.165 -1.276 1.00 0.00 C ATOM 239 CG ASP A 17 -0.728 -9.288 -1.886 1.00 0.00 C ATOM 240 OD1 ASP A 17 -0.880 -10.137 -2.791 1.00 0.00 O ATOM 241 OD2 ASP A 17 -1.613 -8.531 -1.434 1.00 0.00 O ATOM 0 H ASP A 17 -0.102 -8.857 1.120 1.00 0.00 H new ATOM 0 HA ASP A 17 0.710 -11.156 -0.462 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.797 -8.149 -0.901 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.407 -9.310 -2.065 1.00 0.00 H new ATOM 246 N PRO A 18 3.179 -11.168 -0.016 1.00 0.00 N ATOM 247 CA PRO A 18 4.603 -11.210 0.264 1.00 0.00 C ATOM 248 C PRO A 18 5.395 -10.458 -0.808 1.00 0.00 C ATOM 249 O PRO A 18 6.432 -9.865 -0.518 1.00 0.00 O ATOM 250 CB PRO A 18 4.948 -12.690 0.328 1.00 0.00 C ATOM 251 CG PRO A 18 3.811 -13.414 -0.373 1.00 0.00 C ATOM 252 CD PRO A 18 2.660 -12.433 -0.530 1.00 0.00 C ATOM 0 HA PRO A 18 4.863 -10.713 1.199 1.00 0.00 H new ATOM 0 HB2 PRO A 18 5.900 -12.891 -0.163 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.046 -13.024 1.361 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.135 -13.781 -1.347 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.496 -14.282 0.206 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.357 -12.342 -1.573 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.783 -12.758 0.030 1.00 0.00 H new ATOM 260 N ALA A 19 4.875 -10.508 -2.026 1.00 0.00 N ATOM 261 CA ALA A 19 5.520 -9.839 -3.143 1.00 0.00 C ATOM 262 C ALA A 19 4.887 -8.460 -3.339 1.00 0.00 C ATOM 263 O ALA A 19 4.688 -8.020 -4.470 1.00 0.00 O ATOM 264 CB ALA A 19 5.411 -10.714 -4.395 1.00 0.00 C ATOM 0 H ALA A 19 4.014 -11.001 -2.264 1.00 0.00 H new ATOM 0 HA ALA A 19 6.581 -9.690 -2.941 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.895 -10.212 -5.233 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.900 -11.671 -4.214 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.360 -10.883 -4.631 1.00 0.00 H new ATOM 270 N ALA A 20 4.589 -7.817 -2.220 1.00 0.00 N ATOM 271 CA ALA A 20 3.984 -6.495 -2.255 1.00 0.00 C ATOM 272 C ALA A 20 4.933 -5.486 -1.605 1.00 0.00 C ATOM 273 O ALA A 20 5.746 -5.851 -0.758 1.00 0.00 O ATOM 274 CB ALA A 20 2.620 -6.541 -1.564 1.00 0.00 C ATOM 0 H ALA A 20 4.755 -8.186 -1.284 1.00 0.00 H new ATOM 0 HA ALA A 20 3.819 -6.175 -3.284 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.166 -5.551 -1.590 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.974 -7.250 -2.081 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.747 -6.855 -0.528 1.00 0.00 H new ATOM 280 N THR A 21 4.798 -4.237 -2.027 1.00 0.00 N ATOM 281 CA THR A 21 5.633 -3.174 -1.496 1.00 0.00 C ATOM 282 C THR A 21 4.838 -1.871 -1.400 1.00 0.00 C ATOM 283 O THR A 21 4.373 -1.347 -2.411 1.00 0.00 O ATOM 284 CB THR A 21 6.877 -3.064 -2.381 1.00 0.00 C ATOM 285 OG1 THR A 21 7.944 -3.480 -1.532 1.00 0.00 O ATOM 286 CG2 THR A 21 7.222 -1.614 -2.729 1.00 0.00 C ATOM 0 H THR A 21 4.123 -3.938 -2.731 1.00 0.00 H new ATOM 0 HA THR A 21 5.958 -3.395 -0.480 1.00 0.00 H new ATOM 0 HB THR A 21 6.721 -3.630 -3.299 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.789 -3.441 -2.026 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.112 -1.593 -3.358 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.388 -1.160 -3.265 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.412 -1.055 -1.813 1.00 0.00 H new ATOM 294 N CYS A 22 4.707 -1.383 -0.175 1.00 0.00 N ATOM 295 CA CYS A 22 3.978 -0.150 0.066 1.00 0.00 C ATOM 296 C CYS A 22 4.529 0.926 -0.871 1.00 0.00 C ATOM 297 O CYS A 22 5.440 1.668 -0.504 1.00 0.00 O ATOM 298 CB CYS A 22 4.058 0.277 1.533 1.00 0.00 C ATOM 299 SG CYS A 22 2.992 1.697 1.978 1.00 0.00 S ATOM 0 H CYS A 22 5.094 -1.820 0.662 1.00 0.00 H new ATOM 0 HA CYS A 22 2.919 -0.305 -0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.787 -0.573 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.092 0.529 1.768 1.00 0.00 H new ATOM 304 N TYR A 23 3.955 0.977 -2.064 1.00 0.00 N ATOM 305 CA TYR A 23 4.377 1.949 -3.058 1.00 0.00 C ATOM 306 C TYR A 23 3.501 3.202 -3.004 1.00 0.00 C ATOM 307 O TYR A 23 2.309 3.119 -2.714 1.00 0.00 O ATOM 308 CB TYR A 23 4.195 1.272 -4.417 1.00 0.00 C ATOM 309 CG TYR A 23 5.035 1.887 -5.536 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.369 2.170 -5.323 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.459 2.159 -6.762 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.160 2.749 -6.378 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.252 2.738 -7.816 1.00 0.00 C ATOM 314 CZ TYR A 23 6.562 3.004 -7.571 1.00 0.00 C ATOM 315 OH TYR A 23 7.310 3.550 -8.568 1.00 0.00 O ATOM 0 H TYR A 23 3.200 0.360 -2.365 1.00 0.00 H new ATOM 0 HA TYR A 23 5.408 2.256 -2.880 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.451 0.217 -4.323 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.143 1.321 -4.698 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.820 1.957 -4.365 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.415 1.938 -6.930 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.205 2.975 -6.224 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.815 2.956 -8.779 1.00 0.00 H new ATOM 0 HH TYR A 23 6.752 3.676 -9.364 1.00 0.00 H new ATOM 325 N CYS A 24 4.128 4.336 -3.290 1.00 0.00 N ATOM 326 CA CYS A 24 3.420 5.605 -3.278 1.00 0.00 C ATOM 327 C CYS A 24 3.639 6.290 -4.628 1.00 0.00 C ATOM 328 O CYS A 24 4.774 6.415 -5.088 1.00 0.00 O ATOM 329 CB CYS A 24 3.862 6.489 -2.111 1.00 0.00 C ATOM 330 SG CYS A 24 3.806 5.680 -0.470 1.00 0.00 S ATOM 0 H CYS A 24 5.117 4.401 -3.531 1.00 0.00 H new ATOM 0 HA CYS A 24 2.355 5.428 -3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.880 6.830 -2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.228 7.376 -2.085 1.00 0.00 H new ATOM 335 N ARG A 25 2.535 6.717 -5.225 1.00 0.00 N ATOM 336 CA ARG A 25 2.595 7.386 -6.515 1.00 0.00 C ATOM 337 C ARG A 25 3.074 8.828 -6.342 1.00 0.00 C ATOM 338 O ARG A 25 4.145 9.192 -6.826 1.00 0.00 O ATOM 339 CB ARG A 25 1.224 7.391 -7.195 1.00 0.00 C ATOM 340 CG ARG A 25 1.184 8.403 -8.341 1.00 0.00 C ATOM 341 CD ARG A 25 2.436 8.292 -9.213 1.00 0.00 C ATOM 342 NE ARG A 25 2.783 6.869 -9.423 1.00 0.00 N ATOM 343 CZ ARG A 25 3.454 6.408 -10.487 1.00 0.00 C ATOM 344 NH1 ARG A 25 3.855 7.255 -11.444 1.00 0.00 N ATOM 345 NH2 ARG A 25 3.725 5.100 -10.593 1.00 0.00 N ATOM 0 H ARG A 25 1.596 6.613 -4.841 1.00 0.00 H new ATOM 0 HA ARG A 25 3.298 6.838 -7.142 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.000 6.395 -7.577 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.453 7.633 -6.464 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.296 8.234 -8.950 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.106 9.412 -7.937 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.264 8.778 -10.173 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.268 8.811 -8.737 1.00 0.00 H new ATOM 0 HE ARG A 25 2.493 6.197 -8.713 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.650 8.251 -11.363 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.366 6.904 -12.254 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.420 4.455 -9.864 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.236 4.749 -11.403 1.00 0.00 H new ATOM 359 N PHE A 26 2.260 9.612 -5.651 1.00 0.00 N ATOM 360 CA PHE A 26 2.588 11.006 -5.408 1.00 0.00 C ATOM 361 C PHE A 26 3.595 11.142 -4.264 1.00 0.00 C ATOM 362 O PHE A 26 4.319 10.197 -3.955 1.00 0.00 O ATOM 363 CB PHE A 26 1.289 11.711 -5.015 1.00 0.00 C ATOM 364 CG PHE A 26 1.133 13.110 -5.613 1.00 0.00 C ATOM 365 CD1 PHE A 26 2.232 13.807 -6.006 1.00 0.00 C ATOM 366 CD2 PHE A 26 -0.105 13.657 -5.751 1.00 0.00 C ATOM 367 CE1 PHE A 26 2.088 15.105 -6.561 1.00 0.00 C ATOM 368 CE2 PHE A 26 -0.249 14.955 -6.306 1.00 0.00 C ATOM 369 CZ PHE A 26 0.851 15.653 -6.700 1.00 0.00 C ATOM 0 H PHE A 26 1.372 9.307 -5.251 1.00 0.00 H new ATOM 0 HA PHE A 26 3.033 11.443 -6.302 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.445 11.097 -5.329 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.242 11.785 -3.928 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.215 13.373 -5.896 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.978 13.103 -5.438 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.961 15.658 -6.873 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.232 15.389 -6.416 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.742 16.641 -7.123 1.00 0.00 H new ATOM 379 N PHE A 27 3.606 12.324 -3.666 1.00 0.00 N ATOM 380 CA PHE A 27 4.511 12.595 -2.562 1.00 0.00 C ATOM 381 C PHE A 27 3.999 11.966 -1.266 1.00 0.00 C ATOM 382 O PHE A 27 4.648 11.091 -0.696 1.00 0.00 O ATOM 383 CB PHE A 27 4.567 14.114 -2.392 1.00 0.00 C ATOM 384 CG PHE A 27 5.804 14.612 -1.642 1.00 0.00 C ATOM 385 CD1 PHE A 27 7.039 14.160 -1.990 1.00 0.00 C ATOM 386 CD2 PHE A 27 5.669 15.508 -0.627 1.00 0.00 C ATOM 387 CE1 PHE A 27 8.186 14.622 -1.294 1.00 0.00 C ATOM 388 CE2 PHE A 27 6.817 15.969 0.069 1.00 0.00 C ATOM 389 CZ PHE A 27 8.052 15.517 -0.279 1.00 0.00 C ATOM 0 H PHE A 27 3.003 13.105 -3.925 1.00 0.00 H new ATOM 0 HA PHE A 27 5.494 12.173 -2.774 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.540 14.581 -3.377 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.675 14.443 -1.859 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.146 13.449 -2.796 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.689 15.868 -0.351 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.166 14.263 -1.571 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.710 16.679 0.876 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.925 15.869 0.250 1.00 0.00 H new ATOM 399 N ASN A 28 2.837 12.439 -0.835 1.00 0.00 N ATOM 400 CA ASN A 28 2.229 11.933 0.384 1.00 0.00 C ATOM 401 C ASN A 28 0.707 11.939 0.230 1.00 0.00 C ATOM 402 O ASN A 28 0.028 12.812 0.767 1.00 0.00 O ATOM 403 CB ASN A 28 2.587 12.815 1.583 1.00 0.00 C ATOM 404 CG ASN A 28 2.645 11.991 2.870 1.00 0.00 C ATOM 405 OD1 ASN A 28 3.443 11.082 3.021 1.00 0.00 O ATOM 406 ND2 ASN A 28 1.756 12.360 3.790 1.00 0.00 N ATOM 0 H ASN A 28 2.302 13.167 -1.309 1.00 0.00 H new ATOM 0 HA ASN A 28 2.602 10.923 0.554 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.550 13.296 1.411 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.848 13.609 1.688 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.716 11.872 4.685 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.115 13.131 3.600 1.00 0.00 H new ATOM 413 N ALA A 29 0.217 10.954 -0.507 1.00 0.00 N ATOM 414 CA ALA A 29 -1.214 10.833 -0.737 1.00 0.00 C ATOM 415 C ALA A 29 -1.561 9.368 -1.007 1.00 0.00 C ATOM 416 O ALA A 29 -2.166 8.704 -0.166 1.00 0.00 O ATOM 417 CB ALA A 29 -1.623 11.751 -1.892 1.00 0.00 C ATOM 0 H ALA A 29 0.784 10.232 -0.953 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.773 11.147 0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.695 11.661 -2.066 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.381 12.783 -1.639 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.084 11.463 -2.794 1.00 0.00 H new ATOM 423 N PHE A 30 -1.163 8.905 -2.183 1.00 0.00 N ATOM 424 CA PHE A 30 -1.425 7.530 -2.574 1.00 0.00 C ATOM 425 C PHE A 30 -0.311 6.601 -2.086 1.00 0.00 C ATOM 426 O PHE A 30 0.835 6.720 -2.516 1.00 0.00 O ATOM 427 CB PHE A 30 -1.464 7.499 -4.104 1.00 0.00 C ATOM 428 CG PHE A 30 -2.870 7.635 -4.692 1.00 0.00 C ATOM 429 CD1 PHE A 30 -3.878 6.846 -4.234 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.110 8.545 -5.673 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.183 6.972 -4.780 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.416 8.671 -6.220 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.424 7.882 -5.761 1.00 0.00 C ATOM 0 H PHE A 30 -0.661 9.458 -2.878 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.364 7.191 -2.136 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.840 8.305 -4.490 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.025 6.563 -4.450 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.686 6.123 -3.455 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.309 9.172 -6.036 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.984 6.345 -4.416 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.608 9.393 -7.000 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.416 7.978 -6.176 1.00 0.00 H new ATOM 443 N CYS A 31 -0.689 5.695 -1.196 1.00 0.00 N ATOM 444 CA CYS A 31 0.264 4.745 -0.645 1.00 0.00 C ATOM 445 C CYS A 31 -0.462 3.418 -0.411 1.00 0.00 C ATOM 446 O CYS A 31 -1.333 3.327 0.452 1.00 0.00 O ATOM 447 CB CYS A 31 0.913 5.273 0.635 1.00 0.00 C ATOM 448 SG CYS A 31 2.217 6.529 0.373 1.00 0.00 S ATOM 0 H CYS A 31 -1.641 5.598 -0.843 1.00 0.00 H new ATOM 0 HA CYS A 31 1.080 4.593 -1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.137 5.702 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.342 4.433 1.181 1.00 0.00 H new ATOM 453 N TYR A 32 -0.077 2.424 -1.198 1.00 0.00 N ATOM 454 CA TYR A 32 -0.680 1.106 -1.087 1.00 0.00 C ATOM 455 C TYR A 32 0.339 0.008 -1.400 1.00 0.00 C ATOM 456 O TYR A 32 1.501 0.298 -1.681 1.00 0.00 O ATOM 457 CB TYR A 32 -1.795 1.064 -2.134 1.00 0.00 C ATOM 458 CG TYR A 32 -1.677 2.142 -3.213 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.486 2.313 -3.890 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.761 2.943 -3.509 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.374 3.328 -4.906 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.649 3.957 -4.525 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.462 4.100 -5.173 1.00 0.00 C ATOM 464 OH TYR A 32 -1.356 5.058 -6.132 1.00 0.00 O ATOM 0 H TYR A 32 0.644 2.504 -1.915 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.049 0.936 -0.075 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.794 0.084 -2.612 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.756 1.172 -1.631 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.362 1.686 -3.658 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.693 2.809 -2.979 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.552 3.473 -5.443 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.490 4.590 -4.767 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.033 5.750 -5.979 1.00 0.00 H new ATOM 474 N CYS A 33 -0.132 -1.228 -1.340 1.00 0.00 N ATOM 475 CA CYS A 33 0.723 -2.370 -1.613 1.00 0.00 C ATOM 476 C CYS A 33 0.875 -2.503 -3.129 1.00 0.00 C ATOM 477 O CYS A 33 -0.092 -2.792 -3.832 1.00 0.00 O ATOM 478 CB CYS A 33 0.176 -3.651 -0.979 1.00 0.00 C ATOM 479 SG CYS A 33 0.632 -3.894 0.776 1.00 0.00 S ATOM 0 H CYS A 33 -1.096 -1.464 -1.106 1.00 0.00 H new ATOM 0 HA CYS A 33 1.703 -2.211 -1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.911 -3.644 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.533 -4.505 -1.554 1.00 0.00 H new ATOM 484 N ARG A 34 2.098 -2.287 -3.590 1.00 0.00 N ATOM 485 CA ARG A 34 2.392 -2.378 -5.011 1.00 0.00 C ATOM 486 C ARG A 34 3.744 -3.059 -5.231 1.00 0.00 C ATOM 487 O ARG A 34 4.016 -4.109 -4.651 1.00 0.00 O ATOM 488 CB ARG A 34 2.413 -0.993 -5.659 1.00 0.00 C ATOM 489 CG ARG A 34 1.683 -1.007 -7.004 1.00 0.00 C ATOM 490 CD ARG A 34 2.533 -1.681 -8.083 1.00 0.00 C ATOM 491 NE ARG A 34 1.676 -2.516 -8.953 1.00 0.00 N ATOM 492 CZ ARG A 34 1.352 -3.790 -8.692 1.00 0.00 C ATOM 493 NH1 ARG A 34 1.814 -4.384 -7.583 1.00 0.00 N ATOM 494 NH2 ARG A 34 0.568 -4.469 -9.540 1.00 0.00 N ATOM 0 H ARG A 34 2.898 -2.049 -3.004 1.00 0.00 H new ATOM 0 HA ARG A 34 1.604 -2.971 -5.475 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.943 -0.269 -4.993 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.444 -0.671 -5.804 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.734 -1.534 -6.901 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.449 0.014 -7.305 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.045 -0.926 -8.679 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.304 -2.296 -7.619 1.00 0.00 H new ATOM 0 HE ARG A 34 1.308 -2.095 -9.806 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.412 -3.866 -6.938 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.568 -5.354 -7.383 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.218 -4.016 -10.384 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.321 -5.439 -9.341 1.00 0.00 H new