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+ -143:sc= 0.214 (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= 0.0042 USER MOD Single : A 11 GLN : amide:sc= -10.2! C(o=-10!,f=-8.5!) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1.3) 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 174:sc= -1.08 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.447 -7.529 7.829 1.00 0.00 N ATOM 2 CA CYS A 1 -3.398 -7.379 6.837 1.00 0.00 C ATOM 3 C CYS A 1 -3.859 -6.356 5.798 1.00 0.00 C ATOM 4 O CYS A 1 -4.888 -5.707 5.976 1.00 0.00 O ATOM 5 CB CYS A 1 -3.031 -8.720 6.195 1.00 0.00 C ATOM 6 SG CYS A 1 -4.407 -9.553 5.321 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.020 -7.656 8.769 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.045 -6.678 7.833 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.028 -8.360 7.597 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.489 -7.020 7.318 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.216 -8.558 5.490 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.654 -9.387 6.970 1.00 0.00 H new ATOM 11 N VAL A 2 -3.074 -6.243 4.736 1.00 0.00 N ATOM 12 CA VAL A 2 -3.390 -5.310 3.668 1.00 0.00 C ATOM 13 C VAL A 2 -3.193 -6.001 2.317 1.00 0.00 C ATOM 14 O VAL A 2 -2.170 -6.647 2.089 1.00 0.00 O ATOM 15 CB VAL A 2 -2.550 -4.039 3.818 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.330 -3.364 2.463 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.193 -3.072 4.814 1.00 0.00 C ATOM 0 H VAL A 2 -2.220 -6.782 4.593 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.434 -5.003 3.726 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.575 -4.326 4.211 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.731 -2.464 2.598 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.809 -4.050 1.795 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.293 -3.097 2.029 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.577 -2.177 4.902 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.187 -2.795 4.462 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.275 -3.554 5.788 1.00 0.00 H new ATOM 27 N ARG A 3 -4.188 -5.841 1.456 1.00 0.00 N ATOM 28 CA ARG A 3 -4.135 -6.443 0.134 1.00 0.00 C ATOM 29 C ARG A 3 -3.308 -5.571 -0.812 1.00 0.00 C ATOM 30 O ARG A 3 -3.053 -4.402 -0.523 1.00 0.00 O ATOM 31 CB ARG A 3 -5.540 -6.619 -0.445 1.00 0.00 C ATOM 32 CG ARG A 3 -5.974 -8.087 -0.392 1.00 0.00 C ATOM 33 CD ARG A 3 -6.961 -8.325 0.752 1.00 0.00 C ATOM 34 NE ARG A 3 -6.353 -7.923 2.040 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.050 -7.674 3.156 1.00 0.00 C ATOM 36 NH1 ARG A 3 -8.386 -7.784 3.150 1.00 0.00 N ATOM 37 NH2 ARG A 3 -6.413 -7.313 4.278 1.00 0.00 N ATOM 0 H ARG A 3 -5.034 -5.304 1.648 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.668 -7.423 0.233 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.247 -6.006 0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.559 -6.267 -1.476 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.435 -8.368 -1.339 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.099 -8.724 -0.261 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.874 -7.756 0.579 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.243 -9.377 0.787 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.338 -7.830 2.080 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.871 -8.057 2.296 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.917 -7.594 4.000 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.397 -7.228 4.282 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.944 -7.123 5.128 1.00 0.00 H new ATOM 51 N LEU A 4 -2.911 -6.172 -1.925 1.00 0.00 N ATOM 52 CA LEU A 4 -2.118 -5.466 -2.915 1.00 0.00 C ATOM 53 C LEU A 4 -2.807 -4.147 -3.271 1.00 0.00 C ATOM 54 O LEU A 4 -2.154 -3.113 -3.395 1.00 0.00 O ATOM 55 CB LEU A 4 -1.848 -6.363 -4.125 1.00 0.00 C ATOM 56 CG LEU A 4 -0.564 -6.069 -4.905 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.254 -7.345 -5.115 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.876 -5.363 -6.227 1.00 0.00 C ATOM 0 H LEU A 4 -3.125 -7.141 -2.162 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.139 -5.215 -2.507 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.814 -7.398 -3.785 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.692 -6.280 -4.809 1.00 0.00 H new ATOM 0 HG LEU A 4 0.048 -5.389 -4.313 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.161 -7.108 -5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.522 -7.769 -4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.338 -8.068 -5.676 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.053 -5.165 -6.762 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.518 -5.999 -6.837 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.386 -4.421 -6.025 1.00 0.00 H new ATOM 70 N HIS A 5 -4.122 -4.227 -3.422 1.00 0.00 N ATOM 71 CA HIS A 5 -4.909 -3.052 -3.760 1.00 0.00 C ATOM 72 C HIS A 5 -5.513 -2.456 -2.487 1.00 0.00 C ATOM 73 O HIS A 5 -6.703 -2.142 -2.448 1.00 0.00 O ATOM 74 CB HIS A 5 -5.964 -3.390 -4.815 1.00 0.00 C ATOM 75 CG HIS A 5 -5.631 -2.885 -6.199 1.00 0.00 C ATOM 76 ND1 HIS A 5 -5.794 -1.562 -6.573 1.00 0.00 N ATOM 77 CD2 HIS A 5 -5.143 -3.537 -7.292 1.00 0.00 C ATOM 78 CE1 HIS A 5 -5.420 -1.436 -7.837 1.00 0.00 C ATOM 79 NE2 HIS A 5 -5.017 -2.661 -8.282 1.00 0.00 N ATOM 0 H HIS A 5 -4.661 -5.086 -3.317 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.265 -2.294 -4.205 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.090 -4.472 -4.855 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.921 -2.969 -4.506 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.900 -4.588 -7.344 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.432 -0.523 -8.414 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.675 -2.870 -9.220 1.00 0.00 H new ATOM 88 N GLU A 6 -4.668 -2.318 -1.476 1.00 0.00 N ATOM 89 CA GLU A 6 -5.104 -1.766 -0.205 1.00 0.00 C ATOM 90 C GLU A 6 -4.042 -0.816 0.353 1.00 0.00 C ATOM 91 O GLU A 6 -2.946 -1.245 0.708 1.00 0.00 O ATOM 92 CB GLU A 6 -5.425 -2.878 0.795 1.00 0.00 C ATOM 93 CG GLU A 6 -6.782 -3.517 0.489 1.00 0.00 C ATOM 94 CD GLU A 6 -7.263 -4.371 1.662 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.860 -4.049 2.801 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.023 -5.327 1.395 1.00 0.00 O ATOM 0 H GLU A 6 -3.683 -2.579 -1.512 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.019 -1.199 -0.372 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.645 -3.639 0.761 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.430 -2.472 1.806 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.515 -2.739 0.277 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.704 -4.134 -0.406 1.00 0.00 H new ATOM 103 N SER A 7 -4.405 0.457 0.413 1.00 0.00 N ATOM 104 CA SER A 7 -3.497 1.471 0.921 1.00 0.00 C ATOM 105 C SER A 7 -2.647 0.891 2.053 1.00 0.00 C ATOM 106 O SER A 7 -3.084 -0.014 2.763 1.00 0.00 O ATOM 107 CB SER A 7 -4.264 2.701 1.410 1.00 0.00 C ATOM 108 OG SER A 7 -3.699 3.243 2.602 1.00 0.00 O ATOM 0 H SER A 7 -5.316 0.809 0.118 1.00 0.00 H new ATOM 0 HA SER A 7 -2.843 1.784 0.107 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.264 3.462 0.630 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.304 2.431 1.592 1.00 0.00 H new ATOM 0 HG SER A 7 -4.216 4.028 2.881 1.00 0.00 H new ATOM 114 N CYS A 8 -1.446 1.437 2.188 1.00 0.00 N ATOM 115 CA CYS A 8 -0.530 0.985 3.221 1.00 0.00 C ATOM 116 C CYS A 8 -0.125 2.194 4.066 1.00 0.00 C ATOM 117 O CYS A 8 0.682 2.070 4.986 1.00 0.00 O ATOM 118 CB CYS A 8 0.685 0.270 2.627 1.00 0.00 C ATOM 119 SG CYS A 8 2.109 0.102 3.765 1.00 0.00 S ATOM 0 H CYS A 8 -1.087 2.188 1.599 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.026 0.250 3.855 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.380 -0.724 2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.010 0.812 1.739 1.00 0.00 H new ATOM 124 N LEU A 9 -0.702 3.335 3.722 1.00 0.00 N ATOM 125 CA LEU A 9 -0.411 4.567 4.437 1.00 0.00 C ATOM 126 C LEU A 9 -0.515 4.314 5.944 1.00 0.00 C ATOM 127 O LEU A 9 -1.545 3.848 6.427 1.00 0.00 O ATOM 128 CB LEU A 9 -1.310 5.700 3.941 1.00 0.00 C ATOM 129 CG LEU A 9 -0.622 6.791 3.117 1.00 0.00 C ATOM 130 CD1 LEU A 9 -1.501 7.231 1.946 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.214 7.970 4.002 1.00 0.00 C ATOM 0 H LEU A 9 -1.370 3.433 2.957 1.00 0.00 H new ATOM 0 HA LEU A 9 0.610 4.891 4.237 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.108 5.266 3.339 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.781 6.168 4.805 1.00 0.00 H new ATOM 0 HG LEU A 9 0.292 6.374 2.694 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.988 8.007 1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.698 6.377 1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.444 7.624 2.326 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.273 8.731 3.392 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.100 8.395 4.474 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.477 7.625 4.772 1.00 0.00 H new ATOM 143 N GLY A 10 0.565 4.632 6.640 1.00 0.00 N ATOM 144 CA GLY A 10 0.610 4.443 8.080 1.00 0.00 C ATOM 145 C GLY A 10 -0.187 3.205 8.497 1.00 0.00 C ATOM 146 O GLY A 10 -1.176 3.313 9.220 1.00 0.00 O ATOM 0 H GLY A 10 1.417 5.020 6.234 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.645 4.339 8.404 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.207 5.324 8.579 1.00 0.00 H new ATOM 150 N GLN A 11 0.274 2.058 8.021 1.00 0.00 N ATOM 151 CA GLN A 11 -0.383 0.800 8.335 1.00 0.00 C ATOM 152 C GLN A 11 0.303 0.125 9.525 1.00 0.00 C ATOM 153 O GLN A 11 1.530 0.078 9.593 1.00 0.00 O ATOM 154 CB GLN A 11 -0.405 -0.126 7.116 1.00 0.00 C ATOM 155 CG GLN A 11 -1.832 -0.312 6.595 1.00 0.00 C ATOM 156 CD GLN A 11 -2.502 -1.520 7.253 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.585 -1.436 7.809 1.00 0.00 O ATOM 158 NE2 GLN A 11 -1.800 -2.647 7.160 1.00 0.00 N ATOM 0 H GLN A 11 1.094 1.973 7.421 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.417 1.011 8.609 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.223 0.290 6.328 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.018 -1.095 7.383 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.416 0.586 6.795 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.814 -0.446 5.513 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.900 -2.649 6.681 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.162 -3.509 7.568 1.00 0.00 H new ATOM 167 N GLN A 12 -0.519 -0.381 10.431 1.00 0.00 N ATOM 168 CA GLN A 12 -0.007 -1.052 11.614 1.00 0.00 C ATOM 169 C GLN A 12 0.043 -2.564 11.387 1.00 0.00 C ATOM 170 O GLN A 12 0.708 -3.285 12.131 1.00 0.00 O ATOM 171 CB GLN A 12 -0.849 -0.711 12.846 1.00 0.00 C ATOM 172 CG GLN A 12 -0.212 0.425 13.648 1.00 0.00 C ATOM 173 CD GLN A 12 -0.915 0.605 14.996 1.00 0.00 C ATOM 174 OE1 GLN A 12 -1.738 -0.194 15.407 1.00 0.00 O ATOM 175 NE2 GLN A 12 -0.542 1.697 15.658 1.00 0.00 N ATOM 0 H GLN A 12 -1.536 -0.340 10.370 1.00 0.00 H new ATOM 0 HA GLN A 12 1.007 -0.698 11.798 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.854 -0.423 12.536 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.951 -1.594 13.477 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.845 0.213 13.810 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.267 1.353 13.078 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.154 2.325 15.255 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.952 1.906 16.568 1.00 0.00 H new ATOM 184 N VAL A 13 -0.664 -2.999 10.356 1.00 0.00 N ATOM 185 CA VAL A 13 -0.709 -4.413 10.022 1.00 0.00 C ATOM 186 C VAL A 13 0.128 -4.661 8.765 1.00 0.00 C ATOM 187 O VAL A 13 0.333 -3.751 7.963 1.00 0.00 O ATOM 188 CB VAL A 13 -2.160 -4.871 9.876 1.00 0.00 C ATOM 189 CG1 VAL A 13 -2.482 -5.999 10.858 1.00 0.00 C ATOM 190 CG2 VAL A 13 -3.126 -3.699 10.051 1.00 0.00 C ATOM 0 H VAL A 13 -1.211 -2.398 9.740 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.275 -5.010 10.824 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.287 -5.261 8.866 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.520 -6.305 10.732 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.827 -6.848 10.664 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.328 -5.648 11.878 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.151 -4.053 9.942 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.995 -3.265 11.042 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.921 -2.942 9.294 1.00 0.00 H new ATOM 200 N PRO A 14 0.597 -5.930 8.628 1.00 0.00 N ATOM 201 CA PRO A 14 1.406 -6.309 7.481 1.00 0.00 C ATOM 202 C PRO A 14 0.543 -6.457 6.226 1.00 0.00 C ATOM 203 O PRO A 14 -0.674 -6.283 6.281 1.00 0.00 O ATOM 204 CB PRO A 14 2.085 -7.605 7.891 1.00 0.00 C ATOM 205 CG PRO A 14 1.280 -8.147 9.060 1.00 0.00 C ATOM 206 CD PRO A 14 0.373 -7.033 9.558 1.00 0.00 C ATOM 0 HA PRO A 14 2.146 -5.552 7.219 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.100 -8.316 7.065 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.121 -7.429 8.179 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.690 -9.010 8.750 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.943 -8.484 9.857 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.672 -7.344 9.560 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.622 -6.746 10.580 1.00 0.00 H new ATOM 214 N CYS A 15 1.206 -6.775 5.124 1.00 0.00 N ATOM 215 CA CYS A 15 0.515 -6.949 3.860 1.00 0.00 C ATOM 216 C CYS A 15 0.351 -8.448 3.602 1.00 0.00 C ATOM 217 O CYS A 15 1.331 -9.193 3.604 1.00 0.00 O ATOM 218 CB CYS A 15 1.250 -6.251 2.713 1.00 0.00 C ATOM 219 SG CYS A 15 0.558 -4.624 2.236 1.00 0.00 S ATOM 0 H CYS A 15 2.215 -6.917 5.081 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.468 -6.481 3.914 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.294 -6.117 2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.238 -6.905 1.841 1.00 0.00 H new ATOM 224 N CYS A 16 -0.894 -8.847 3.387 1.00 0.00 N ATOM 225 CA CYS A 16 -1.198 -10.244 3.129 1.00 0.00 C ATOM 226 C CYS A 16 -0.362 -10.705 1.933 1.00 0.00 C ATOM 227 O CYS A 16 -0.029 -11.884 1.823 1.00 0.00 O ATOM 228 CB CYS A 16 -2.695 -10.463 2.896 1.00 0.00 C ATOM 229 SG CYS A 16 -3.607 -11.122 4.340 1.00 0.00 S ATOM 0 H CYS A 16 -1.704 -8.227 3.386 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.941 -10.842 4.003 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.145 -9.515 2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.822 -11.150 2.059 1.00 0.00 H new ATOM 234 N ASP A 17 -0.046 -9.752 1.069 1.00 0.00 N ATOM 235 CA ASP A 17 0.744 -10.045 -0.113 1.00 0.00 C ATOM 236 C ASP A 17 2.225 -9.812 0.197 1.00 0.00 C ATOM 237 O ASP A 17 2.631 -8.688 0.494 1.00 0.00 O ATOM 238 CB ASP A 17 0.356 -9.131 -1.277 1.00 0.00 C ATOM 239 CG ASP A 17 -1.068 -9.322 -1.802 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.990 -8.779 -1.153 1.00 0.00 O ATOM 241 OD2 ASP A 17 -1.204 -10.005 -2.840 1.00 0.00 O ATOM 0 H ASP A 17 -0.323 -8.775 1.165 1.00 0.00 H new ATOM 0 HA ASP A 17 0.559 -11.082 -0.392 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.475 -8.095 -0.961 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.055 -9.296 -2.097 1.00 0.00 H new ATOM 246 N PRO A 18 3.011 -10.919 0.117 1.00 0.00 N ATOM 247 CA PRO A 18 4.436 -10.846 0.386 1.00 0.00 C ATOM 248 C PRO A 18 5.182 -10.191 -0.779 1.00 0.00 C ATOM 249 O PRO A 18 6.251 -9.615 -0.590 1.00 0.00 O ATOM 250 CB PRO A 18 4.865 -12.284 0.631 1.00 0.00 C ATOM 251 CG PRO A 18 3.768 -13.152 0.036 1.00 0.00 C ATOM 252 CD PRO A 18 2.564 -12.264 -0.231 1.00 0.00 C ATOM 0 HA PRO A 18 4.669 -10.222 1.249 1.00 0.00 H new ATOM 0 HB2 PRO A 18 5.826 -12.491 0.160 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.984 -12.480 1.697 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.110 -13.619 -0.887 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.504 -13.957 0.722 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.254 -12.321 -1.274 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.708 -12.565 0.373 1.00 0.00 H new ATOM 260 N ALA A 19 4.586 -10.300 -1.957 1.00 0.00 N ATOM 261 CA ALA A 19 5.179 -9.724 -3.152 1.00 0.00 C ATOM 262 C ALA A 19 4.666 -8.295 -3.334 1.00 0.00 C ATOM 263 O ALA A 19 4.576 -7.801 -4.458 1.00 0.00 O ATOM 264 CB ALA A 19 4.865 -10.614 -4.357 1.00 0.00 C ATOM 0 H ALA A 19 3.698 -10.779 -2.110 1.00 0.00 H new ATOM 0 HA ALA A 19 6.264 -9.674 -3.056 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.310 -10.182 -5.254 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.277 -11.610 -4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.785 -10.685 -4.485 1.00 0.00 H new ATOM 270 N ALA A 20 4.341 -7.670 -2.212 1.00 0.00 N ATOM 271 CA ALA A 20 3.839 -6.306 -2.233 1.00 0.00 C ATOM 272 C ALA A 20 4.846 -5.385 -1.542 1.00 0.00 C ATOM 273 O ALA A 20 5.682 -5.845 -0.765 1.00 0.00 O ATOM 274 CB ALA A 20 2.459 -6.260 -1.575 1.00 0.00 C ATOM 0 H ALA A 20 4.415 -8.083 -1.282 1.00 0.00 H new ATOM 0 HA ALA A 20 3.723 -5.956 -3.259 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.082 -5.237 -1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.773 -6.908 -2.122 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.536 -6.602 -0.543 1.00 0.00 H new ATOM 280 N THR A 21 4.733 -4.101 -1.849 1.00 0.00 N ATOM 281 CA THR A 21 5.623 -3.112 -1.267 1.00 0.00 C ATOM 282 C THR A 21 4.875 -1.801 -1.019 1.00 0.00 C ATOM 283 O THR A 21 4.161 -1.314 -1.897 1.00 0.00 O ATOM 284 CB THR A 21 6.831 -2.957 -2.194 1.00 0.00 C ATOM 285 OG1 THR A 21 7.923 -3.460 -1.429 1.00 0.00 O ATOM 286 CG2 THR A 21 7.193 -1.492 -2.444 1.00 0.00 C ATOM 0 H THR A 21 4.038 -3.723 -2.493 1.00 0.00 H new ATOM 0 HA THR A 21 5.985 -3.433 -0.290 1.00 0.00 H new ATOM 0 HB THR A 21 6.623 -3.446 -3.146 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.747 -3.399 -1.956 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.056 -1.439 -3.107 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.348 -0.982 -2.906 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.433 -1.010 -1.496 1.00 0.00 H new ATOM 294 N CYS A 22 5.063 -1.265 0.179 1.00 0.00 N ATOM 295 CA CYS A 22 4.414 -0.020 0.551 1.00 0.00 C ATOM 296 C CYS A 22 4.907 1.079 -0.391 1.00 0.00 C ATOM 297 O CYS A 22 5.829 1.822 -0.057 1.00 0.00 O ATOM 298 CB CYS A 22 4.665 0.331 2.019 1.00 0.00 C ATOM 299 SG CYS A 22 3.417 1.439 2.768 1.00 0.00 S ATOM 0 H CYS A 22 5.655 -1.671 0.904 1.00 0.00 H new ATOM 0 HA CYS A 22 3.334 -0.125 0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.704 -0.592 2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.645 0.801 2.103 1.00 0.00 H new ATOM 304 N TYR A 23 4.270 1.151 -1.551 1.00 0.00 N ATOM 305 CA TYR A 23 4.633 2.148 -2.545 1.00 0.00 C ATOM 306 C TYR A 23 3.619 3.294 -2.565 1.00 0.00 C ATOM 307 O TYR A 23 2.427 3.076 -2.358 1.00 0.00 O ATOM 308 CB TYR A 23 4.600 1.429 -3.894 1.00 0.00 C ATOM 309 CG TYR A 23 5.411 2.125 -4.990 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.787 2.169 -4.908 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.763 2.711 -6.059 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.548 2.824 -5.939 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.525 3.368 -7.090 1.00 0.00 C ATOM 314 CZ TYR A 23 6.879 3.391 -6.979 1.00 0.00 C ATOM 315 OH TYR A 23 7.598 4.011 -7.953 1.00 0.00 O ATOM 0 H TYR A 23 3.505 0.535 -1.825 1.00 0.00 H new ATOM 0 HA TYR A 23 5.611 2.574 -2.323 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.980 0.416 -3.763 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.564 1.342 -4.222 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.293 1.712 -4.070 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.685 2.677 -6.122 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.626 2.865 -5.888 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.032 3.831 -7.932 1.00 0.00 H new ATOM 0 HH TYR A 23 6.989 4.369 -8.632 1.00 0.00 H new ATOM 325 N CYS A 24 4.132 4.488 -2.820 1.00 0.00 N ATOM 326 CA CYS A 24 3.285 5.670 -2.871 1.00 0.00 C ATOM 327 C CYS A 24 3.534 6.381 -4.204 1.00 0.00 C ATOM 328 O CYS A 24 4.674 6.695 -4.540 1.00 0.00 O ATOM 329 CB CYS A 24 3.531 6.594 -1.677 1.00 0.00 C ATOM 330 SG CYS A 24 4.019 5.740 -0.133 1.00 0.00 S ATOM 0 H CYS A 24 5.122 4.664 -2.993 1.00 0.00 H new ATOM 0 HA CYS A 24 2.238 5.374 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.311 7.308 -1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.624 7.168 -1.487 1.00 0.00 H new ATOM 335 N ARG A 25 2.447 6.611 -4.926 1.00 0.00 N ATOM 336 CA ARG A 25 2.532 7.280 -6.213 1.00 0.00 C ATOM 337 C ARG A 25 3.000 8.725 -6.032 1.00 0.00 C ATOM 338 O ARG A 25 4.093 9.087 -6.464 1.00 0.00 O ATOM 339 CB ARG A 25 1.180 7.274 -6.927 1.00 0.00 C ATOM 340 CG ARG A 25 1.165 8.280 -8.080 1.00 0.00 C ATOM 341 CD ARG A 25 2.442 8.179 -8.914 1.00 0.00 C ATOM 342 NE ARG A 25 2.810 6.758 -9.107 1.00 0.00 N ATOM 343 CZ ARG A 25 3.528 6.302 -10.142 1.00 0.00 C ATOM 344 NH1 ARG A 25 3.959 7.150 -11.085 1.00 0.00 N ATOM 345 NH2 ARG A 25 3.815 4.996 -10.234 1.00 0.00 N ATOM 0 H ARG A 25 1.503 6.346 -4.644 1.00 0.00 H new ATOM 0 HA ARG A 25 3.254 6.736 -6.822 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.971 6.275 -7.309 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.389 7.517 -6.218 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.297 8.098 -8.714 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.064 9.291 -7.684 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.293 8.659 -9.881 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.254 8.709 -8.416 1.00 0.00 H new ATOM 0 HE ARG A 25 2.497 6.084 -8.408 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.741 8.144 -11.015 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.506 6.802 -11.873 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.487 4.350 -9.516 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.362 4.648 -11.022 1.00 0.00 H new ATOM 359 N PHE A 26 2.147 9.512 -5.391 1.00 0.00 N ATOM 360 CA PHE A 26 2.459 10.910 -5.147 1.00 0.00 C ATOM 361 C PHE A 26 3.388 11.063 -3.941 1.00 0.00 C ATOM 362 O PHE A 26 4.104 10.129 -3.585 1.00 0.00 O ATOM 363 CB PHE A 26 1.135 11.618 -4.848 1.00 0.00 C ATOM 364 CG PHE A 26 1.028 13.018 -5.454 1.00 0.00 C ATOM 365 CD1 PHE A 26 1.049 13.179 -6.806 1.00 0.00 C ATOM 366 CD2 PHE A 26 0.909 14.103 -4.643 1.00 0.00 C ATOM 367 CE1 PHE A 26 0.949 14.479 -7.367 1.00 0.00 C ATOM 368 CE2 PHE A 26 0.810 15.403 -5.205 1.00 0.00 C ATOM 369 CZ PHE A 26 0.831 15.564 -6.556 1.00 0.00 C ATOM 0 H PHE A 26 1.241 9.208 -5.034 1.00 0.00 H new ATOM 0 HA PHE A 26 2.962 11.336 -6.015 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.315 11.007 -5.224 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.009 11.690 -3.768 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.142 12.318 -7.451 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.890 13.976 -3.571 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.967 14.607 -8.439 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.718 16.264 -4.560 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.754 16.553 -6.984 1.00 0.00 H new ATOM 379 N PHE A 27 3.347 12.247 -3.348 1.00 0.00 N ATOM 380 CA PHE A 27 4.176 12.534 -2.191 1.00 0.00 C ATOM 381 C PHE A 27 3.595 11.896 -0.928 1.00 0.00 C ATOM 382 O PHE A 27 4.229 11.041 -0.311 1.00 0.00 O ATOM 383 CB PHE A 27 4.194 14.053 -2.018 1.00 0.00 C ATOM 384 CG PHE A 27 5.492 14.596 -1.413 1.00 0.00 C ATOM 385 CD1 PHE A 27 5.643 14.646 -0.063 1.00 0.00 C ATOM 386 CD2 PHE A 27 6.492 15.030 -2.226 1.00 0.00 C ATOM 387 CE1 PHE A 27 6.846 15.149 0.498 1.00 0.00 C ATOM 388 CE2 PHE A 27 7.694 15.532 -1.666 1.00 0.00 C ATOM 389 CZ PHE A 27 7.846 15.582 -0.315 1.00 0.00 C ATOM 0 H PHE A 27 2.752 13.019 -3.648 1.00 0.00 H new ATOM 0 HA PHE A 27 5.177 12.130 -2.342 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.035 14.521 -2.989 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.359 14.346 -1.382 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.848 14.303 0.583 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.371 14.992 -3.298 1.00 0.00 H new ATOM 0 HE1 PHE A 27 6.967 15.188 1.571 1.00 0.00 H new ATOM 0 HE2 PHE A 27 8.489 15.875 -2.312 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.761 15.966 0.112 1.00 0.00 H new ATOM 399 N ASN A 28 2.394 12.336 -0.580 1.00 0.00 N ATOM 400 CA ASN A 28 1.720 11.819 0.598 1.00 0.00 C ATOM 401 C ASN A 28 0.212 11.782 0.343 1.00 0.00 C ATOM 402 O ASN A 28 -0.525 12.638 0.830 1.00 0.00 O ATOM 403 CB ASN A 28 1.972 12.713 1.814 1.00 0.00 C ATOM 404 CG ASN A 28 1.975 11.893 3.107 1.00 0.00 C ATOM 405 OD1 ASN A 28 2.962 11.284 3.482 1.00 0.00 O ATOM 406 ND2 ASN A 28 0.819 11.915 3.763 1.00 0.00 N ATOM 0 H ASN A 28 1.871 13.045 -1.094 1.00 0.00 H new ATOM 0 HA ASN A 28 2.109 10.821 0.798 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.928 13.225 1.702 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.203 13.483 1.869 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.719 11.400 4.638 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.032 12.447 3.391 1.00 0.00 H new ATOM 413 N ALA A 29 -0.201 10.782 -0.422 1.00 0.00 N ATOM 414 CA ALA A 29 -1.609 10.623 -0.748 1.00 0.00 C ATOM 415 C ALA A 29 -1.888 9.156 -1.081 1.00 0.00 C ATOM 416 O ALA A 29 -2.401 8.413 -0.244 1.00 0.00 O ATOM 417 CB ALA A 29 -1.975 11.561 -1.899 1.00 0.00 C ATOM 0 H ALA A 29 0.413 10.075 -0.825 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.233 10.893 0.104 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.030 11.442 -2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.785 12.592 -1.602 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.370 11.318 -2.773 1.00 0.00 H new ATOM 423 N PHE A 30 -1.537 8.781 -2.301 1.00 0.00 N ATOM 424 CA PHE A 30 -1.743 7.416 -2.754 1.00 0.00 C ATOM 425 C PHE A 30 -0.571 6.521 -2.348 1.00 0.00 C ATOM 426 O PHE A 30 0.531 6.657 -2.875 1.00 0.00 O ATOM 427 CB PHE A 30 -1.830 7.460 -4.281 1.00 0.00 C ATOM 428 CG PHE A 30 -3.244 7.695 -4.818 1.00 0.00 C ATOM 429 CD1 PHE A 30 -4.301 7.055 -4.251 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.441 8.545 -5.862 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.613 7.274 -4.749 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.753 8.763 -6.358 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.812 8.122 -5.793 1.00 0.00 C ATOM 0 H PHE A 30 -1.111 9.399 -2.991 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.649 7.008 -2.306 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.177 8.251 -4.649 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.451 6.520 -4.683 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -4.143 6.380 -3.422 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.601 9.053 -6.312 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.453 6.767 -4.298 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.911 9.439 -7.185 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.809 8.287 -6.173 1.00 0.00 H new ATOM 443 N CYS A 31 -0.851 5.625 -1.412 1.00 0.00 N ATOM 444 CA CYS A 31 0.167 4.708 -0.928 1.00 0.00 C ATOM 445 C CYS A 31 -0.510 3.380 -0.581 1.00 0.00 C ATOM 446 O CYS A 31 -1.393 3.334 0.276 1.00 0.00 O ATOM 447 CB CYS A 31 0.931 5.286 0.265 1.00 0.00 C ATOM 448 SG CYS A 31 2.599 4.580 0.525 1.00 0.00 S ATOM 0 H CYS A 31 -1.767 5.515 -0.977 1.00 0.00 H new ATOM 0 HA CYS A 31 0.912 4.545 -1.707 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.025 6.364 0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.340 5.128 1.167 1.00 0.00 H new ATOM 453 N TYR A 32 -0.069 2.332 -1.261 1.00 0.00 N ATOM 454 CA TYR A 32 -0.622 1.007 -1.035 1.00 0.00 C ATOM 455 C TYR A 32 0.455 -0.069 -1.190 1.00 0.00 C ATOM 456 O TYR A 32 1.647 0.233 -1.172 1.00 0.00 O ATOM 457 CB TYR A 32 -1.687 0.805 -2.115 1.00 0.00 C ATOM 458 CG TYR A 32 -1.702 1.896 -3.186 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.730 1.917 -4.165 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.689 2.861 -3.174 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.744 2.944 -5.174 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.704 3.890 -4.183 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.731 3.879 -5.132 1.00 0.00 C ATOM 464 OH TYR A 32 -1.744 4.851 -6.085 1.00 0.00 O ATOM 0 H TYR A 32 0.665 2.373 -1.968 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.029 0.927 -0.027 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.524 -0.159 -2.596 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.667 0.763 -1.640 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.042 1.162 -4.174 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.450 2.845 -2.408 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.011 2.971 -5.946 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.470 4.651 -4.185 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.556 5.392 -5.990 1.00 0.00 H new ATOM 474 N CYS A 33 -0.004 -1.303 -1.340 1.00 0.00 N ATOM 475 CA CYS A 33 0.904 -2.426 -1.496 1.00 0.00 C ATOM 476 C CYS A 33 1.063 -2.709 -2.991 1.00 0.00 C ATOM 477 O CYS A 33 0.203 -3.342 -3.602 1.00 0.00 O ATOM 478 CB CYS A 33 0.420 -3.658 -0.730 1.00 0.00 C ATOM 479 SG CYS A 33 1.566 -4.258 0.564 1.00 0.00 S ATOM 0 H CYS A 33 -0.994 -1.550 -1.357 1.00 0.00 H new ATOM 0 HA CYS A 33 1.875 -2.174 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.539 -3.427 -0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.244 -4.465 -1.442 1.00 0.00 H new ATOM 484 N ARG A 34 2.169 -2.226 -3.539 1.00 0.00 N ATOM 485 CA ARG A 34 2.452 -2.421 -4.950 1.00 0.00 C ATOM 486 C ARG A 34 3.801 -3.119 -5.131 1.00 0.00 C ATOM 487 O ARG A 34 4.088 -4.107 -4.458 1.00 0.00 O ATOM 488 CB ARG A 34 2.473 -1.084 -5.696 1.00 0.00 C ATOM 489 CG ARG A 34 1.143 -0.833 -6.410 1.00 0.00 C ATOM 490 CD ARG A 34 1.018 -1.709 -7.660 1.00 0.00 C ATOM 491 NE ARG A 34 2.329 -1.814 -8.337 1.00 0.00 N ATOM 492 CZ ARG A 34 3.145 -2.873 -8.237 1.00 0.00 C ATOM 493 NH1 ARG A 34 2.789 -3.923 -7.487 1.00 0.00 N ATOM 494 NH2 ARG A 34 4.316 -2.879 -8.887 1.00 0.00 N ATOM 0 H ARG A 34 2.880 -1.700 -3.030 1.00 0.00 H new ATOM 0 HA ARG A 34 1.659 -3.044 -5.364 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.671 -0.275 -4.993 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.286 -1.082 -6.422 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.316 -1.042 -5.731 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.068 0.218 -6.689 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.661 -2.701 -7.385 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.281 -1.283 -8.341 1.00 0.00 H new ATOM 0 HE ARG A 34 2.631 -1.031 -8.917 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.897 -3.917 -6.992 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.409 -4.729 -7.411 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.587 -2.078 -9.458 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.937 -3.684 -8.811 1.00 0.00 H new TER 508 ARG A 34