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+ -147:sc= 0.246 (180deg=-0.00996) USER MOD Single : A 5 HIS : no HD1:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0243 USER MOD Single : A 11 GLN : amide:sc= -15.2! C(o=-15!,f=-12!) USER MOD Single : A 12 GLN : amide:sc= -0.445 K(o=-0.44,f=-3.1!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot -156:sc= -0.0954! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.971 -7.964 7.548 1.00 0.00 N ATOM 2 CA CYS A 1 -2.919 -7.649 6.598 1.00 0.00 C ATOM 3 C CYS A 1 -3.431 -6.558 5.657 1.00 0.00 C ATOM 4 O CYS A 1 -4.491 -5.979 5.891 1.00 0.00 O ATOM 5 CB CYS A 1 -2.457 -8.891 5.832 1.00 0.00 C ATOM 6 SG CYS A 1 -3.783 -9.780 4.940 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.547 -8.224 8.462 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.584 -7.134 7.675 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.536 -8.760 7.189 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.042 -7.284 7.133 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.692 -8.594 5.115 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.986 -9.579 6.534 1.00 0.00 H new ATOM 11 N VAL A 2 -2.655 -6.308 4.612 1.00 0.00 N ATOM 12 CA VAL A 2 -3.018 -5.295 3.635 1.00 0.00 C ATOM 13 C VAL A 2 -2.828 -5.862 2.226 1.00 0.00 C ATOM 14 O VAL A 2 -1.715 -6.215 1.840 1.00 0.00 O ATOM 15 CB VAL A 2 -2.212 -4.019 3.880 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.394 -3.027 2.731 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.587 -3.381 5.220 1.00 0.00 C ATOM 0 H VAL A 2 -1.776 -6.790 4.421 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.069 -5.023 3.738 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.158 -4.292 3.923 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.810 -2.128 2.930 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.054 -3.482 1.801 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.448 -2.763 2.642 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.999 -2.475 5.369 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.647 -3.129 5.219 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.382 -4.084 6.028 1.00 0.00 H new ATOM 27 N ARG A 3 -3.933 -5.931 1.498 1.00 0.00 N ATOM 28 CA ARG A 3 -3.901 -6.448 0.139 1.00 0.00 C ATOM 29 C ARG A 3 -3.416 -5.367 -0.828 1.00 0.00 C ATOM 30 O ARG A 3 -3.431 -4.181 -0.501 1.00 0.00 O ATOM 31 CB ARG A 3 -5.285 -6.930 -0.298 1.00 0.00 C ATOM 32 CG ARG A 3 -5.791 -8.048 0.615 1.00 0.00 C ATOM 33 CD ARG A 3 -5.528 -9.424 -0.004 1.00 0.00 C ATOM 34 NE ARG A 3 -4.072 -9.674 -0.083 1.00 0.00 N ATOM 35 CZ ARG A 3 -3.503 -10.530 -0.942 1.00 0.00 C ATOM 36 NH1 ARG A 3 -4.263 -11.221 -1.801 1.00 0.00 N ATOM 37 NH2 ARG A 3 -2.173 -10.693 -0.942 1.00 0.00 N ATOM 0 H ARG A 3 -4.855 -5.638 1.822 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.212 -7.292 0.120 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.987 -6.096 -0.280 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.241 -7.288 -1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.298 -7.981 1.585 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.859 -7.923 0.791 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.006 -10.199 0.595 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.968 -9.474 -1.000 1.00 0.00 H new ATOM 0 HE ARG A 3 -3.464 -9.163 0.556 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.275 -11.096 -1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -3.830 -11.873 -2.455 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -1.595 -10.165 -0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -1.739 -11.345 -1.596 1.00 0.00 H new ATOM 51 N LEU A 4 -2.998 -5.814 -2.004 1.00 0.00 N ATOM 52 CA LEU A 4 -2.510 -4.901 -3.023 1.00 0.00 C ATOM 53 C LEU A 4 -3.478 -3.723 -3.152 1.00 0.00 C ATOM 54 O LEU A 4 -3.057 -2.592 -3.386 1.00 0.00 O ATOM 55 CB LEU A 4 -2.266 -5.644 -4.337 1.00 0.00 C ATOM 56 CG LEU A 4 -1.020 -5.228 -5.123 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.241 -5.849 -4.518 1.00 0.00 C ATOM 58 CD2 LEU A 4 -1.171 -5.564 -6.608 1.00 0.00 C ATOM 0 H LEU A 4 -2.988 -6.798 -2.273 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.543 -4.489 -2.734 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.195 -6.710 -4.121 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.138 -5.506 -4.977 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.913 -4.146 -5.048 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.112 -5.538 -5.095 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.351 -5.516 -3.486 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.159 -6.936 -4.542 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.272 -5.258 -7.143 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.315 -6.638 -6.725 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.033 -5.035 -7.015 1.00 0.00 H new ATOM 70 N HIS A 5 -4.757 -4.031 -2.994 1.00 0.00 N ATOM 71 CA HIS A 5 -5.789 -3.013 -3.091 1.00 0.00 C ATOM 72 C HIS A 5 -6.159 -2.523 -1.689 1.00 0.00 C ATOM 73 O HIS A 5 -7.339 -2.396 -1.364 1.00 0.00 O ATOM 74 CB HIS A 5 -6.995 -3.533 -3.875 1.00 0.00 C ATOM 75 CG HIS A 5 -7.348 -2.701 -5.083 1.00 0.00 C ATOM 76 ND1 HIS A 5 -8.645 -2.318 -5.379 1.00 0.00 N ATOM 77 CD2 HIS A 5 -6.560 -2.182 -6.069 1.00 0.00 C ATOM 78 CE1 HIS A 5 -8.627 -1.602 -6.492 1.00 0.00 C ATOM 79 NE2 HIS A 5 -7.333 -1.519 -6.919 1.00 0.00 N ATOM 0 H HIS A 5 -5.102 -4.971 -2.800 1.00 0.00 H new ATOM 0 HA HIS A 5 -5.409 -2.157 -3.649 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.793 -4.555 -4.197 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.858 -3.573 -3.210 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.488 -2.292 -6.144 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.485 -1.161 -6.977 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.013 -1.028 -7.754 1.00 0.00 H new ATOM 88 N GLU A 6 -5.130 -2.261 -0.897 1.00 0.00 N ATOM 89 CA GLU A 6 -5.332 -1.788 0.461 1.00 0.00 C ATOM 90 C GLU A 6 -4.227 -0.803 0.851 1.00 0.00 C ATOM 91 O GLU A 6 -3.077 -1.196 1.035 1.00 0.00 O ATOM 92 CB GLU A 6 -5.395 -2.957 1.446 1.00 0.00 C ATOM 93 CG GLU A 6 -6.728 -3.700 1.327 1.00 0.00 C ATOM 94 CD GLU A 6 -7.041 -4.472 2.612 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.394 -3.799 3.605 1.00 0.00 O ATOM 96 OE2 GLU A 6 -6.919 -5.715 2.573 1.00 0.00 O ATOM 0 H GLU A 6 -4.153 -2.368 -1.170 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.289 -1.267 0.504 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.572 -3.645 1.253 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.270 -2.587 2.464 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.528 -2.989 1.121 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.690 -4.390 0.484 1.00 0.00 H new ATOM 103 N SER A 7 -4.616 0.459 0.964 1.00 0.00 N ATOM 104 CA SER A 7 -3.674 1.503 1.328 1.00 0.00 C ATOM 105 C SER A 7 -2.829 1.052 2.521 1.00 0.00 C ATOM 106 O SER A 7 -3.273 0.234 3.327 1.00 0.00 O ATOM 107 CB SER A 7 -4.399 2.810 1.653 1.00 0.00 C ATOM 108 OG SER A 7 -3.965 3.367 2.891 1.00 0.00 O ATOM 0 H SER A 7 -5.571 0.782 0.810 1.00 0.00 H new ATOM 0 HA SER A 7 -3.019 1.686 0.476 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.227 3.529 0.852 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.473 2.629 1.694 1.00 0.00 H new ATOM 0 HG SER A 7 -4.450 4.201 3.062 1.00 0.00 H new ATOM 114 N CYS A 8 -1.628 1.606 2.598 1.00 0.00 N ATOM 115 CA CYS A 8 -0.718 1.271 3.681 1.00 0.00 C ATOM 116 C CYS A 8 -0.489 2.528 4.522 1.00 0.00 C ATOM 117 O CYS A 8 0.248 2.495 5.505 1.00 0.00 O ATOM 118 CB CYS A 8 0.595 0.689 3.154 1.00 0.00 C ATOM 119 SG CYS A 8 1.975 0.700 4.356 1.00 0.00 S ATOM 0 H CYS A 8 -1.264 2.284 1.929 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.160 0.494 4.305 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.419 -0.338 2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.897 1.251 2.270 1.00 0.00 H new ATOM 124 N LEU A 9 -1.132 3.607 4.102 1.00 0.00 N ATOM 125 CA LEU A 9 -1.008 4.874 4.804 1.00 0.00 C ATOM 126 C LEU A 9 -1.171 4.636 6.307 1.00 0.00 C ATOM 127 O LEU A 9 -2.195 4.118 6.751 1.00 0.00 O ATOM 128 CB LEU A 9 -1.989 5.902 4.235 1.00 0.00 C ATOM 129 CG LEU A 9 -1.366 7.055 3.445 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.281 7.490 2.299 1.00 0.00 C ATOM 131 CD2 LEU A 9 -1.011 8.222 4.369 1.00 0.00 C ATOM 0 H LEU A 9 -1.741 3.631 3.284 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.015 5.298 4.652 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.694 5.382 3.586 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.564 6.322 5.060 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.436 6.702 2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.815 8.311 1.753 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.442 6.650 1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.238 7.820 2.703 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.570 9.029 3.783 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.913 8.583 4.862 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.296 7.887 5.121 1.00 0.00 H new ATOM 143 N GLY A 10 -0.145 5.025 7.049 1.00 0.00 N ATOM 144 CA GLY A 10 -0.161 4.862 8.494 1.00 0.00 C ATOM 145 C GLY A 10 -0.882 3.572 8.891 1.00 0.00 C ATOM 146 O GLY A 10 -1.698 3.571 9.812 1.00 0.00 O ATOM 0 H GLY A 10 0.703 5.453 6.677 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.861 4.843 8.873 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.656 5.717 8.955 1.00 0.00 H new ATOM 150 N GLN A 11 -0.553 2.505 8.177 1.00 0.00 N ATOM 151 CA GLN A 11 -1.160 1.211 8.444 1.00 0.00 C ATOM 152 C GLN A 11 -0.573 0.604 9.719 1.00 0.00 C ATOM 153 O GLN A 11 0.337 1.172 10.320 1.00 0.00 O ATOM 154 CB GLN A 11 -0.982 0.267 7.253 1.00 0.00 C ATOM 155 CG GLN A 11 0.292 -0.569 7.403 1.00 0.00 C ATOM 156 CD GLN A 11 0.629 -1.292 6.097 1.00 0.00 C ATOM 157 OE1 GLN A 11 1.766 -1.646 5.829 1.00 0.00 O ATOM 158 NE2 GLN A 11 -0.418 -1.491 5.302 1.00 0.00 N ATOM 0 H GLN A 11 0.125 2.510 7.415 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.230 1.355 8.594 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.847 -0.392 7.174 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.936 0.845 6.330 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.123 0.075 7.691 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.161 -1.298 8.203 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.343 -1.169 5.587 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.296 -1.965 4.407 1.00 0.00 H new ATOM 167 N GLN A 12 -1.119 -0.544 10.095 1.00 0.00 N ATOM 168 CA GLN A 12 -0.660 -1.236 11.288 1.00 0.00 C ATOM 169 C GLN A 12 -0.436 -2.720 10.989 1.00 0.00 C ATOM 170 O GLN A 12 -0.002 -3.473 11.858 1.00 0.00 O ATOM 171 CB GLN A 12 -1.649 -1.051 12.441 1.00 0.00 C ATOM 172 CG GLN A 12 -1.025 -1.483 13.771 1.00 0.00 C ATOM 173 CD GLN A 12 -1.285 -0.441 14.861 1.00 0.00 C ATOM 174 OE1 GLN A 12 -1.810 0.632 14.618 1.00 0.00 O ATOM 175 NE2 GLN A 12 -0.886 -0.817 16.074 1.00 0.00 N ATOM 0 H GLN A 12 -1.875 -1.012 9.595 1.00 0.00 H new ATOM 0 HA GLN A 12 0.291 -0.801 11.594 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.954 -0.006 12.500 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.549 -1.635 12.250 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.438 -2.445 14.076 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.049 -1.623 13.645 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.453 -1.731 16.208 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.013 -0.191 16.869 1.00 0.00 H new ATOM 184 N VAL A 13 -0.745 -3.095 9.756 1.00 0.00 N ATOM 185 CA VAL A 13 -0.584 -4.475 9.332 1.00 0.00 C ATOM 186 C VAL A 13 0.319 -4.522 8.096 1.00 0.00 C ATOM 187 O VAL A 13 0.383 -3.559 7.333 1.00 0.00 O ATOM 188 CB VAL A 13 -1.954 -5.114 9.095 1.00 0.00 C ATOM 189 CG1 VAL A 13 -2.209 -6.246 10.090 1.00 0.00 C ATOM 190 CG2 VAL A 13 -3.066 -4.065 9.160 1.00 0.00 C ATOM 0 H VAL A 13 -1.106 -2.467 9.038 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.098 -5.060 10.113 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.956 -5.542 8.093 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.189 -6.683 9.900 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.442 -7.011 9.975 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.178 -5.851 11.106 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.029 -4.545 8.988 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.065 -3.594 10.143 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.897 -3.307 8.395 1.00 0.00 H new ATOM 200 N PRO A 14 1.011 -5.681 7.933 1.00 0.00 N ATOM 201 CA PRO A 14 1.907 -5.867 6.805 1.00 0.00 C ATOM 202 C PRO A 14 1.120 -6.116 5.517 1.00 0.00 C ATOM 203 O PRO A 14 -0.109 -6.067 5.516 1.00 0.00 O ATOM 204 CB PRO A 14 2.794 -7.038 7.194 1.00 0.00 C ATOM 205 CG PRO A 14 2.064 -7.759 8.317 1.00 0.00 C ATOM 206 CD PRO A 14 0.960 -6.843 8.818 1.00 0.00 C ATOM 0 HA PRO A 14 2.509 -4.982 6.596 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.958 -7.702 6.345 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.774 -6.693 7.523 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.646 -8.700 7.959 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.753 -8.004 9.125 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.012 -7.333 8.772 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.124 -6.557 9.857 1.00 0.00 H new ATOM 214 N CYS A 15 1.862 -6.376 4.450 1.00 0.00 N ATOM 215 CA CYS A 15 1.250 -6.632 3.158 1.00 0.00 C ATOM 216 C CYS A 15 1.055 -8.142 3.009 1.00 0.00 C ATOM 217 O CYS A 15 2.027 -8.895 2.964 1.00 0.00 O ATOM 218 CB CYS A 15 2.079 -6.047 2.012 1.00 0.00 C ATOM 219 SG CYS A 15 1.877 -4.247 1.758 1.00 0.00 S ATOM 0 H CYS A 15 2.881 -6.415 4.454 1.00 0.00 H new ATOM 0 HA CYS A 15 0.281 -6.135 3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.132 -6.257 2.200 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.811 -6.562 1.089 1.00 0.00 H new ATOM 224 N CYS A 16 -0.206 -8.539 2.935 1.00 0.00 N ATOM 225 CA CYS A 16 -0.540 -9.947 2.793 1.00 0.00 C ATOM 226 C CYS A 16 0.352 -10.544 1.702 1.00 0.00 C ATOM 227 O CYS A 16 1.013 -11.558 1.921 1.00 0.00 O ATOM 228 CB CYS A 16 -2.026 -10.148 2.489 1.00 0.00 C ATOM 229 SG CYS A 16 -2.939 -11.126 3.736 1.00 0.00 S ATOM 0 H CYS A 16 -1.009 -7.911 2.971 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.356 -10.464 3.735 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.499 -9.170 2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.121 -10.640 1.521 1.00 0.00 H new ATOM 234 N ASP A 17 0.340 -9.890 0.550 1.00 0.00 N ATOM 235 CA ASP A 17 1.140 -10.343 -0.575 1.00 0.00 C ATOM 236 C ASP A 17 2.613 -10.023 -0.312 1.00 0.00 C ATOM 237 O ASP A 17 2.945 -8.915 0.110 1.00 0.00 O ATOM 238 CB ASP A 17 0.725 -9.635 -1.867 1.00 0.00 C ATOM 239 CG ASP A 17 0.022 -10.523 -2.895 1.00 0.00 C ATOM 240 OD1 ASP A 17 -0.359 -11.648 -2.506 1.00 0.00 O ATOM 241 OD2 ASP A 17 -0.119 -10.057 -4.046 1.00 0.00 O ATOM 0 H ASP A 17 -0.211 -9.050 0.371 1.00 0.00 H new ATOM 0 HA ASP A 17 0.986 -11.416 -0.686 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.064 -8.806 -1.613 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.613 -9.204 -2.329 1.00 0.00 H new ATOM 246 N PRO A 18 3.479 -11.036 -0.579 1.00 0.00 N ATOM 247 CA PRO A 18 4.907 -10.873 -0.376 1.00 0.00 C ATOM 248 C PRO A 18 5.523 -10.010 -1.479 1.00 0.00 C ATOM 249 O PRO A 18 6.536 -9.346 -1.260 1.00 0.00 O ATOM 250 CB PRO A 18 5.465 -12.286 -0.348 1.00 0.00 C ATOM 251 CG PRO A 18 4.408 -13.163 -0.997 1.00 0.00 C ATOM 252 CD PRO A 18 3.121 -12.360 -1.081 1.00 0.00 C ATOM 0 HA PRO A 18 5.142 -10.348 0.550 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.408 -12.344 -0.891 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.665 -12.607 0.674 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.729 -13.474 -1.991 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.254 -14.070 -0.413 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.752 -12.309 -2.105 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.332 -12.812 -0.480 1.00 0.00 H new ATOM 260 N ALA A 19 4.886 -10.045 -2.640 1.00 0.00 N ATOM 261 CA ALA A 19 5.358 -9.275 -3.777 1.00 0.00 C ATOM 262 C ALA A 19 4.811 -7.849 -3.685 1.00 0.00 C ATOM 263 O ALA A 19 4.994 -7.049 -4.601 1.00 0.00 O ATOM 264 CB ALA A 19 4.947 -9.975 -5.075 1.00 0.00 C ATOM 0 H ALA A 19 4.046 -10.596 -2.817 1.00 0.00 H new ATOM 0 HA ALA A 19 6.446 -9.211 -3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.301 -9.397 -5.928 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.386 -10.972 -5.105 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.861 -10.055 -5.117 1.00 0.00 H new ATOM 270 N ALA A 20 4.149 -7.575 -2.570 1.00 0.00 N ATOM 271 CA ALA A 20 3.573 -6.260 -2.347 1.00 0.00 C ATOM 272 C ALA A 20 4.329 -5.563 -1.213 1.00 0.00 C ATOM 273 O ALA A 20 4.760 -6.211 -0.260 1.00 0.00 O ATOM 274 CB ALA A 20 2.078 -6.400 -2.052 1.00 0.00 C ATOM 0 H ALA A 20 3.999 -8.241 -1.812 1.00 0.00 H new ATOM 0 HA ALA A 20 3.672 -5.641 -3.239 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.646 -5.413 -1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.583 -6.874 -2.899 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.939 -7.013 -1.161 1.00 0.00 H new ATOM 280 N THR A 21 4.465 -4.252 -1.353 1.00 0.00 N ATOM 281 CA THR A 21 5.160 -3.461 -0.353 1.00 0.00 C ATOM 282 C THR A 21 4.516 -2.080 -0.223 1.00 0.00 C ATOM 283 O THR A 21 3.868 -1.604 -1.153 1.00 0.00 O ATOM 284 CB THR A 21 6.641 -3.407 -0.738 1.00 0.00 C ATOM 285 OG1 THR A 21 7.294 -4.141 0.294 1.00 0.00 O ATOM 286 CG2 THR A 21 7.225 -1.999 -0.622 1.00 0.00 C ATOM 0 H THR A 21 4.105 -3.718 -2.144 1.00 0.00 H new ATOM 0 HA THR A 21 5.082 -3.916 0.635 1.00 0.00 H new ATOM 0 HB THR A 21 6.764 -3.767 -1.759 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.259 -4.158 0.123 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.277 -2.017 -0.906 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.682 -1.324 -1.283 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.133 -1.651 0.407 1.00 0.00 H new ATOM 294 N CYS A 22 4.716 -1.477 0.940 1.00 0.00 N ATOM 295 CA CYS A 22 4.162 -0.159 1.203 1.00 0.00 C ATOM 296 C CYS A 22 4.739 0.818 0.178 1.00 0.00 C ATOM 297 O CYS A 22 5.692 1.540 0.469 1.00 0.00 O ATOM 298 CB CYS A 22 4.436 0.291 2.640 1.00 0.00 C ATOM 299 SG CYS A 22 3.421 1.705 3.207 1.00 0.00 S ATOM 0 H CYS A 22 5.253 -1.876 1.710 1.00 0.00 H new ATOM 0 HA CYS A 22 3.077 -0.189 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.265 -0.552 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.489 0.559 2.728 1.00 0.00 H new ATOM 304 N TYR A 23 4.136 0.812 -1.002 1.00 0.00 N ATOM 305 CA TYR A 23 4.579 1.689 -2.072 1.00 0.00 C ATOM 306 C TYR A 23 3.647 2.896 -2.213 1.00 0.00 C ATOM 307 O TYR A 23 2.457 2.802 -1.914 1.00 0.00 O ATOM 308 CB TYR A 23 4.511 0.857 -3.355 1.00 0.00 C ATOM 309 CG TYR A 23 5.358 1.412 -4.502 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.723 1.549 -4.349 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.758 1.775 -5.691 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.520 2.071 -5.428 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.554 2.298 -6.769 1.00 0.00 C ATOM 314 CZ TYR A 23 6.896 2.420 -6.586 1.00 0.00 C ATOM 315 OH TYR A 23 7.649 2.913 -7.605 1.00 0.00 O ATOM 0 H TYR A 23 3.345 0.214 -1.240 1.00 0.00 H new ATOM 0 HA TYR A 23 5.582 2.065 -1.869 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.838 -0.159 -3.135 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.473 0.795 -3.681 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.193 1.264 -3.419 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.690 1.666 -5.812 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.589 2.183 -5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.096 2.587 -7.703 1.00 0.00 H new ATOM 0 HH TYR A 23 7.071 3.118 -8.369 1.00 0.00 H new ATOM 325 N CYS A 24 4.223 3.998 -2.667 1.00 0.00 N ATOM 326 CA CYS A 24 3.461 5.221 -2.850 1.00 0.00 C ATOM 327 C CYS A 24 3.742 5.757 -4.254 1.00 0.00 C ATOM 328 O CYS A 24 4.894 5.816 -4.680 1.00 0.00 O ATOM 329 CB CYS A 24 3.780 6.256 -1.768 1.00 0.00 C ATOM 330 SG CYS A 24 3.620 5.646 -0.052 1.00 0.00 S ATOM 0 H CYS A 24 5.210 4.070 -2.914 1.00 0.00 H new ATOM 0 HA CYS A 24 2.397 5.007 -2.751 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.798 6.615 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.118 7.112 -1.898 1.00 0.00 H new ATOM 335 N ARG A 25 2.670 6.134 -4.936 1.00 0.00 N ATOM 336 CA ARG A 25 2.787 6.665 -6.284 1.00 0.00 C ATOM 337 C ARG A 25 3.301 8.105 -6.244 1.00 0.00 C ATOM 338 O ARG A 25 4.402 8.389 -6.715 1.00 0.00 O ATOM 339 CB ARG A 25 1.440 6.629 -7.007 1.00 0.00 C ATOM 340 CG ARG A 25 1.464 7.520 -8.252 1.00 0.00 C ATOM 341 CD ARG A 25 2.743 7.298 -9.061 1.00 0.00 C ATOM 342 NE ARG A 25 3.063 5.853 -9.116 1.00 0.00 N ATOM 343 CZ ARG A 25 3.770 5.277 -10.097 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.235 6.019 -11.112 1.00 0.00 N ATOM 345 NH2 ARG A 25 4.011 3.960 -10.065 1.00 0.00 N ATOM 0 H ARG A 25 1.716 6.082 -4.580 1.00 0.00 H new ATOM 0 HA ARG A 25 3.495 6.040 -6.828 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.204 5.604 -7.293 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.651 6.962 -6.332 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.595 7.306 -8.874 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.394 8.567 -7.956 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.617 7.690 -10.070 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.570 7.845 -8.607 1.00 0.00 H new ATOM 0 HE ARG A 25 2.724 5.259 -8.359 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.050 7.022 -11.137 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.773 5.581 -11.859 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.656 3.395 -9.293 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.549 3.522 -10.812 1.00 0.00 H new ATOM 359 N PHE A 26 2.478 8.977 -5.680 1.00 0.00 N ATOM 360 CA PHE A 26 2.836 10.382 -5.574 1.00 0.00 C ATOM 361 C PHE A 26 3.766 10.623 -4.384 1.00 0.00 C ATOM 362 O PHE A 26 4.463 9.711 -3.942 1.00 0.00 O ATOM 363 CB PHE A 26 1.535 11.159 -5.355 1.00 0.00 C ATOM 364 CG PHE A 26 1.484 12.504 -6.082 1.00 0.00 C ATOM 365 CD1 PHE A 26 1.753 12.568 -7.413 1.00 0.00 C ATOM 366 CD2 PHE A 26 1.168 13.635 -5.396 1.00 0.00 C ATOM 367 CE1 PHE A 26 1.706 13.817 -8.088 1.00 0.00 C ATOM 368 CE2 PHE A 26 1.119 14.884 -6.070 1.00 0.00 C ATOM 369 CZ PHE A 26 1.389 14.948 -7.402 1.00 0.00 C ATOM 0 H PHE A 26 1.565 8.738 -5.292 1.00 0.00 H new ATOM 0 HA PHE A 26 3.355 10.703 -6.477 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.697 10.546 -5.687 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.401 11.330 -4.287 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.002 11.669 -7.957 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.954 13.583 -4.339 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.922 13.869 -9.145 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.868 15.782 -5.526 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.352 15.898 -7.915 1.00 0.00 H new ATOM 379 N PHE A 27 3.748 11.855 -3.901 1.00 0.00 N ATOM 380 CA PHE A 27 4.582 12.229 -2.770 1.00 0.00 C ATOM 381 C PHE A 27 3.988 11.715 -1.457 1.00 0.00 C ATOM 382 O PHE A 27 4.595 10.890 -0.776 1.00 0.00 O ATOM 383 CB PHE A 27 4.627 13.757 -2.732 1.00 0.00 C ATOM 384 CG PHE A 27 5.893 14.325 -2.088 1.00 0.00 C ATOM 385 CD1 PHE A 27 6.034 14.311 -0.735 1.00 0.00 C ATOM 386 CD2 PHE A 27 6.878 14.847 -2.868 1.00 0.00 C ATOM 387 CE1 PHE A 27 7.208 14.839 -0.137 1.00 0.00 C ATOM 388 CE2 PHE A 27 8.053 15.375 -2.270 1.00 0.00 C ATOM 389 CZ PHE A 27 8.193 15.360 -0.918 1.00 0.00 C ATOM 0 H PHE A 27 3.169 12.609 -4.271 1.00 0.00 H new ATOM 0 HA PHE A 27 5.576 11.796 -2.882 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.547 14.138 -3.750 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.758 14.123 -2.185 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.252 13.898 -0.115 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.766 14.860 -3.942 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.319 14.827 0.937 1.00 0.00 H new ATOM 0 HE2 PHE A 27 8.835 15.788 -2.889 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.086 15.762 -0.463 1.00 0.00 H new ATOM 399 N ASN A 28 2.806 12.224 -1.140 1.00 0.00 N ATOM 400 CA ASN A 28 2.123 11.828 0.079 1.00 0.00 C ATOM 401 C ASN A 28 0.612 11.830 -0.165 1.00 0.00 C ATOM 402 O ASN A 28 -0.084 12.759 0.240 1.00 0.00 O ATOM 403 CB ASN A 28 2.419 12.804 1.218 1.00 0.00 C ATOM 404 CG ASN A 28 2.345 12.101 2.576 1.00 0.00 C ATOM 405 OD1 ASN A 28 1.318 12.072 3.234 1.00 0.00 O ATOM 406 ND2 ASN A 28 3.487 11.537 2.956 1.00 0.00 N ATOM 0 H ASN A 28 2.304 12.907 -1.707 1.00 0.00 H new ATOM 0 HA ASN A 28 2.475 10.834 0.355 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.410 13.237 1.082 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.705 13.627 1.191 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.540 11.043 3.847 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.310 11.599 2.357 1.00 0.00 H new ATOM 413 N ALA A 29 0.150 10.778 -0.826 1.00 0.00 N ATOM 414 CA ALA A 29 -1.266 10.646 -1.127 1.00 0.00 C ATOM 415 C ALA A 29 -1.607 9.169 -1.322 1.00 0.00 C ATOM 416 O ALA A 29 -2.283 8.569 -0.489 1.00 0.00 O ATOM 417 CB ALA A 29 -1.606 11.490 -2.358 1.00 0.00 C ATOM 0 H ALA A 29 0.731 10.010 -1.161 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.870 11.016 -0.299 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.668 11.392 -2.585 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.373 12.536 -2.158 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.020 11.144 -3.209 1.00 0.00 H new ATOM 423 N PHE A 30 -1.122 8.624 -2.429 1.00 0.00 N ATOM 424 CA PHE A 30 -1.367 7.226 -2.744 1.00 0.00 C ATOM 425 C PHE A 30 -0.314 6.325 -2.096 1.00 0.00 C ATOM 426 O PHE A 30 0.868 6.408 -2.426 1.00 0.00 O ATOM 427 CB PHE A 30 -1.273 7.087 -4.264 1.00 0.00 C ATOM 428 CG PHE A 30 -2.625 7.125 -4.978 1.00 0.00 C ATOM 429 CD1 PHE A 30 -3.696 6.482 -4.440 1.00 0.00 C ATOM 430 CD2 PHE A 30 -2.757 7.802 -6.149 1.00 0.00 C ATOM 431 CE1 PHE A 30 -4.952 6.517 -5.102 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.013 7.838 -6.812 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.084 7.195 -6.274 1.00 0.00 C ATOM 0 H PHE A 30 -0.561 9.125 -3.118 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.345 6.926 -2.367 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.646 7.889 -4.654 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.774 6.148 -4.502 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.591 5.945 -3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.907 8.313 -6.576 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.802 6.006 -4.675 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.117 8.376 -7.743 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.039 7.223 -6.777 1.00 0.00 H new ATOM 443 N CYS A 31 -0.782 5.484 -1.184 1.00 0.00 N ATOM 444 CA CYS A 31 0.105 4.569 -0.486 1.00 0.00 C ATOM 445 C CYS A 31 -0.664 3.276 -0.204 1.00 0.00 C ATOM 446 O CYS A 31 -1.624 3.276 0.564 1.00 0.00 O ATOM 447 CB CYS A 31 0.665 5.190 0.795 1.00 0.00 C ATOM 448 SG CYS A 31 1.915 6.500 0.530 1.00 0.00 S ATOM 0 H CYS A 31 -1.763 5.418 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 31 0.969 4.348 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.161 5.607 1.371 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.110 4.400 1.401 1.00 0.00 H new ATOM 453 N TYR A 32 -0.213 2.206 -0.844 1.00 0.00 N ATOM 454 CA TYR A 32 -0.846 0.910 -0.672 1.00 0.00 C ATOM 455 C TYR A 32 0.173 -0.222 -0.815 1.00 0.00 C ATOM 456 O TYR A 32 1.379 0.017 -0.790 1.00 0.00 O ATOM 457 CB TYR A 32 -1.880 0.794 -1.792 1.00 0.00 C ATOM 458 CG TYR A 32 -1.704 1.822 -2.910 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.474 1.979 -3.516 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.775 2.594 -3.315 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.307 2.947 -4.569 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.608 3.562 -4.367 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.382 3.691 -4.942 1.00 0.00 C ATOM 464 OH TYR A 32 -1.225 4.605 -5.937 1.00 0.00 O ATOM 0 H TYR A 32 0.583 2.211 -1.482 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.293 0.830 0.319 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.825 -0.207 -2.221 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.877 0.904 -1.365 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.364 1.375 -3.200 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.738 2.471 -2.842 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.650 3.079 -5.051 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.437 4.172 -4.693 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.908 5.303 -5.851 1.00 0.00 H new ATOM 474 N CYS A 33 -0.349 -1.431 -0.962 1.00 0.00 N ATOM 475 CA CYS A 33 0.500 -2.600 -1.110 1.00 0.00 C ATOM 476 C CYS A 33 0.868 -2.743 -2.588 1.00 0.00 C ATOM 477 O CYS A 33 0.249 -3.519 -3.313 1.00 0.00 O ATOM 478 CB CYS A 33 -0.174 -3.861 -0.564 1.00 0.00 C ATOM 479 SG CYS A 33 -0.032 -4.085 1.246 1.00 0.00 S ATOM 0 H CYS A 33 -1.350 -1.626 -0.982 1.00 0.00 H new ATOM 0 HA CYS A 33 1.409 -2.470 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.231 -3.836 -0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.259 -4.730 -1.059 1.00 0.00 H new ATOM 484 N ARG A 34 1.876 -1.981 -2.990 1.00 0.00 N ATOM 485 CA ARG A 34 2.333 -2.014 -4.368 1.00 0.00 C ATOM 486 C ARG A 34 3.860 -1.921 -4.422 1.00 0.00 C ATOM 487 O ARG A 34 4.544 -2.354 -3.496 1.00 0.00 O ATOM 488 CB ARG A 34 1.731 -0.863 -5.175 1.00 0.00 C ATOM 489 CG ARG A 34 2.330 -0.808 -6.583 1.00 0.00 C ATOM 490 CD ARG A 34 1.265 -0.436 -7.617 1.00 0.00 C ATOM 491 NE ARG A 34 1.298 -1.398 -8.743 1.00 0.00 N ATOM 492 CZ ARG A 34 1.118 -2.719 -8.608 1.00 0.00 C ATOM 493 NH1 ARG A 34 0.893 -3.245 -7.396 1.00 0.00 N ATOM 494 NH2 ARG A 34 1.165 -3.514 -9.685 1.00 0.00 N ATOM 0 H ARG A 34 2.388 -1.338 -2.386 1.00 0.00 H new ATOM 0 HA ARG A 34 2.006 -2.958 -4.804 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.650 -0.986 -5.240 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.914 0.081 -4.661 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.139 -0.078 -6.610 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.765 -1.775 -6.835 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.279 -0.439 -7.153 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.441 0.575 -7.985 1.00 0.00 H new ATOM 0 HE ARG A 34 1.468 -1.032 -9.680 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.859 -2.640 -6.576 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.756 -4.251 -7.294 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.338 -3.114 -10.607 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.028 -4.520 -9.583 1.00 0.00 H new TER 508 ARG A 34