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+ -138:sc= 0.209 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0113 X(o=-0.011,f=-0.21) USER MOD Single : A 7 SER OG : rot -170:sc= 0.192 USER MOD Single : A 11 GLN : amide:sc= -4.54 K(o=-4.5,f=-7.3!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -2.06 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.088 X(o=-0.088,f=0) USER MOD Single : A 32 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.009 -8.146 7.957 1.00 0.00 N ATOM 2 CA CYS A 1 -3.034 -7.774 6.947 1.00 0.00 C ATOM 3 C CYS A 1 -3.668 -6.732 6.025 1.00 0.00 C ATOM 4 O CYS A 1 -4.749 -6.219 6.314 1.00 0.00 O ATOM 5 CB CYS A 1 -2.532 -8.994 6.169 1.00 0.00 C ATOM 6 SG CYS A 1 -3.835 -9.937 5.297 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.540 -8.217 8.883 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.756 -7.423 8.001 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.430 -9.065 7.711 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.156 -7.344 7.428 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.793 -8.663 5.440 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.020 -9.663 6.861 1.00 0.00 H new ATOM 11 N VAL A 2 -2.973 -6.450 4.934 1.00 0.00 N ATOM 12 CA VAL A 2 -3.456 -5.478 3.968 1.00 0.00 C ATOM 13 C VAL A 2 -3.310 -6.051 2.557 1.00 0.00 C ATOM 14 O VAL A 2 -2.268 -6.608 2.213 1.00 0.00 O ATOM 15 CB VAL A 2 -2.721 -4.147 4.151 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.470 -3.470 2.803 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.489 -3.223 5.097 1.00 0.00 C ATOM 0 H VAL A 2 -2.078 -6.878 4.697 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.515 -5.275 4.129 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.752 -4.358 4.604 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.947 -2.527 2.961 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.861 -4.122 2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.423 -3.278 2.309 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.946 -2.285 5.210 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.478 -3.022 4.686 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.591 -3.702 6.071 1.00 0.00 H new ATOM 27 N ARG A 3 -4.371 -5.894 1.777 1.00 0.00 N ATOM 28 CA ARG A 3 -4.375 -6.391 0.411 1.00 0.00 C ATOM 29 C ARG A 3 -3.532 -5.481 -0.485 1.00 0.00 C ATOM 30 O ARG A 3 -3.397 -4.289 -0.214 1.00 0.00 O ATOM 31 CB ARG A 3 -5.798 -6.466 -0.143 1.00 0.00 C ATOM 32 CG ARG A 3 -6.474 -7.777 0.260 1.00 0.00 C ATOM 33 CD ARG A 3 -7.414 -7.567 1.449 1.00 0.00 C ATOM 34 NE ARG A 3 -6.653 -7.650 2.715 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.207 -7.903 3.910 1.00 0.00 C ATOM 36 NH1 ARG A 3 -8.528 -8.101 4.007 1.00 0.00 N ATOM 37 NH2 ARG A 3 -6.438 -7.960 5.007 1.00 0.00 N ATOM 0 H ARG A 3 -5.233 -5.430 2.065 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.949 -7.394 0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.381 -5.623 0.227 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.774 -6.384 -1.230 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.035 -8.176 -0.585 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.716 -8.517 0.517 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.901 -6.595 1.371 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.202 -8.320 1.438 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.644 -7.506 2.677 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.113 -8.059 3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.949 -8.293 4.916 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.432 -7.811 4.933 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.859 -8.152 5.916 1.00 0.00 H new ATOM 51 N LEU A 4 -2.988 -6.078 -1.536 1.00 0.00 N ATOM 52 CA LEU A 4 -2.163 -5.335 -2.474 1.00 0.00 C ATOM 53 C LEU A 4 -2.911 -4.077 -2.920 1.00 0.00 C ATOM 54 O LEU A 4 -2.308 -3.019 -3.090 1.00 0.00 O ATOM 55 CB LEU A 4 -1.729 -6.236 -3.633 1.00 0.00 C ATOM 56 CG LEU A 4 -0.400 -5.873 -4.301 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.603 -7.022 -4.184 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.617 -5.445 -5.753 1.00 0.00 C ATOM 0 H LEU A 4 -3.102 -7.067 -1.758 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.242 -5.004 -1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.661 -7.260 -3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.511 -6.221 -4.392 1.00 0.00 H new ATOM 0 HG LEU A 4 0.027 -5.019 -3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.539 -6.739 -4.666 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.788 -7.238 -3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.198 -7.909 -4.671 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.342 -5.192 -6.205 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.076 -6.263 -6.309 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.272 -4.574 -5.782 1.00 0.00 H new ATOM 70 N HIS A 5 -4.216 -4.234 -3.097 1.00 0.00 N ATOM 71 CA HIS A 5 -5.052 -3.124 -3.519 1.00 0.00 C ATOM 72 C HIS A 5 -5.644 -2.431 -2.290 1.00 0.00 C ATOM 73 O HIS A 5 -6.832 -2.112 -2.265 1.00 0.00 O ATOM 74 CB HIS A 5 -6.122 -3.596 -4.507 1.00 0.00 C ATOM 75 CG HIS A 5 -5.841 -3.220 -5.942 1.00 0.00 C ATOM 76 ND1 HIS A 5 -5.660 -1.911 -6.353 1.00 0.00 N ATOM 77 CD2 HIS A 5 -5.711 -3.995 -7.056 1.00 0.00 C ATOM 78 CE1 HIS A 5 -5.434 -1.910 -7.658 1.00 0.00 C ATOM 79 NE2 HIS A 5 -5.467 -3.202 -8.092 1.00 0.00 N ATOM 0 H HIS A 5 -4.713 -5.113 -2.956 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.447 -2.389 -4.051 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.213 -4.680 -4.437 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.084 -3.175 -4.214 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.793 -5.071 -7.090 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.255 -1.039 -8.271 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.327 -3.509 -9.055 1.00 0.00 H new ATOM 88 N GLU A 6 -4.788 -2.216 -1.302 1.00 0.00 N ATOM 89 CA GLU A 6 -5.210 -1.565 -0.074 1.00 0.00 C ATOM 90 C GLU A 6 -4.080 -0.697 0.484 1.00 0.00 C ATOM 91 O GLU A 6 -3.070 -1.215 0.956 1.00 0.00 O ATOM 92 CB GLU A 6 -5.672 -2.594 0.961 1.00 0.00 C ATOM 93 CG GLU A 6 -7.020 -3.202 0.567 1.00 0.00 C ATOM 94 CD GLU A 6 -7.570 -4.088 1.685 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.750 -4.512 2.528 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.797 -4.323 1.671 1.00 0.00 O ATOM 0 H GLU A 6 -3.803 -2.481 -1.327 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.058 -0.920 -0.302 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.926 -3.383 1.052 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.755 -2.119 1.939 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.731 -2.406 0.346 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.906 -3.789 -0.344 1.00 0.00 H new ATOM 103 N SER A 7 -4.289 0.609 0.408 1.00 0.00 N ATOM 104 CA SER A 7 -3.301 1.554 0.899 1.00 0.00 C ATOM 105 C SER A 7 -2.641 1.010 2.169 1.00 0.00 C ATOM 106 O SER A 7 -3.235 0.205 2.884 1.00 0.00 O ATOM 107 CB SER A 7 -3.933 2.920 1.173 1.00 0.00 C ATOM 108 OG SER A 7 -3.403 3.529 2.347 1.00 0.00 O ATOM 0 H SER A 7 -5.128 1.035 0.014 1.00 0.00 H new ATOM 0 HA SER A 7 -2.541 1.684 0.129 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.765 3.575 0.318 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.012 2.805 1.280 1.00 0.00 H new ATOM 0 HG SER A 7 -3.937 4.318 2.576 1.00 0.00 H new ATOM 114 N CYS A 8 -1.424 1.472 2.409 1.00 0.00 N ATOM 115 CA CYS A 8 -0.678 1.043 3.579 1.00 0.00 C ATOM 116 C CYS A 8 -0.294 2.284 4.387 1.00 0.00 C ATOM 117 O CYS A 8 0.437 2.187 5.372 1.00 0.00 O ATOM 118 CB CYS A 8 0.547 0.210 3.196 1.00 0.00 C ATOM 119 SG CYS A 8 1.033 0.327 1.436 1.00 0.00 S ATOM 0 H CYS A 8 -0.935 2.140 1.813 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.302 0.391 4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.389 0.523 3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.348 -0.835 3.435 1.00 0.00 H new ATOM 124 N LEU A 9 -0.803 3.423 3.939 1.00 0.00 N ATOM 125 CA LEU A 9 -0.521 4.682 4.608 1.00 0.00 C ATOM 126 C LEU A 9 -0.591 4.476 6.124 1.00 0.00 C ATOM 127 O LEU A 9 -1.650 4.162 6.662 1.00 0.00 O ATOM 128 CB LEU A 9 -1.453 5.781 4.094 1.00 0.00 C ATOM 129 CG LEU A 9 -0.936 6.598 2.908 1.00 0.00 C ATOM 130 CD1 LEU A 9 -1.845 7.798 2.632 1.00 0.00 C ATOM 131 CD2 LEU A 9 0.518 7.018 3.126 1.00 0.00 C ATOM 0 H LEU A 9 -1.408 3.500 3.122 1.00 0.00 H new ATOM 0 HA LEU A 9 0.490 5.018 4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.400 5.323 3.809 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.664 6.465 4.916 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.959 5.966 2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.456 8.362 1.785 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.851 7.447 2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.877 8.441 3.512 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.862 7.597 2.269 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.590 7.626 4.028 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.140 6.130 3.237 1.00 0.00 H new ATOM 143 N GLY A 10 0.554 4.662 6.766 1.00 0.00 N ATOM 144 CA GLY A 10 0.636 4.500 8.207 1.00 0.00 C ATOM 145 C GLY A 10 -0.226 3.327 8.679 1.00 0.00 C ATOM 146 O GLY A 10 -1.022 3.471 9.605 1.00 0.00 O ATOM 0 H GLY A 10 1.431 4.923 6.315 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.673 4.334 8.499 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.309 5.416 8.698 1.00 0.00 H new ATOM 150 N GLN A 11 -0.038 2.195 8.020 1.00 0.00 N ATOM 151 CA GLN A 11 -0.788 0.997 8.359 1.00 0.00 C ATOM 152 C GLN A 11 -0.155 0.297 9.563 1.00 0.00 C ATOM 153 O GLN A 11 1.067 0.279 9.704 1.00 0.00 O ATOM 154 CB GLN A 11 -0.882 0.050 7.161 1.00 0.00 C ATOM 155 CG GLN A 11 0.216 -1.015 7.218 1.00 0.00 C ATOM 156 CD GLN A 11 1.589 -0.403 6.933 1.00 0.00 C ATOM 157 OE1 GLN A 11 1.795 0.295 5.953 1.00 0.00 O ATOM 158 NE2 GLN A 11 2.513 -0.702 7.841 1.00 0.00 N ATOM 0 H GLN A 11 0.623 2.081 7.252 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.803 1.292 8.627 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.860 -0.431 7.149 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.795 0.619 6.235 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.221 -1.485 8.201 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.005 -1.799 6.491 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.273 -1.292 8.638 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.462 -0.341 7.741 1.00 0.00 H new ATOM 167 N GLN A 12 -1.016 -0.262 10.402 1.00 0.00 N ATOM 168 CA GLN A 12 -0.556 -0.961 11.590 1.00 0.00 C ATOM 169 C GLN A 12 -0.476 -2.466 11.324 1.00 0.00 C ATOM 170 O GLN A 12 0.117 -3.207 12.105 1.00 0.00 O ATOM 171 CB GLN A 12 -1.461 -0.663 12.786 1.00 0.00 C ATOM 172 CG GLN A 12 -0.643 -0.505 14.069 1.00 0.00 C ATOM 173 CD GLN A 12 -1.165 0.659 14.914 1.00 0.00 C ATOM 174 OE1 GLN A 12 -0.488 1.650 15.137 1.00 0.00 O ATOM 175 NE2 GLN A 12 -2.402 0.485 15.368 1.00 0.00 N ATOM 0 H GLN A 12 -2.029 -0.245 10.282 1.00 0.00 H new ATOM 0 HA GLN A 12 0.444 -0.602 11.834 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.029 0.248 12.598 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.184 -1.469 12.909 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.687 -1.427 14.648 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.404 -0.336 13.818 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.912 -0.369 15.143 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.841 1.206 15.941 1.00 0.00 H new ATOM 184 N VAL A 13 -1.082 -2.870 10.216 1.00 0.00 N ATOM 185 CA VAL A 13 -1.086 -4.272 9.837 1.00 0.00 C ATOM 186 C VAL A 13 -0.195 -4.468 8.609 1.00 0.00 C ATOM 187 O VAL A 13 -0.033 -3.552 7.805 1.00 0.00 O ATOM 188 CB VAL A 13 -2.523 -4.749 9.615 1.00 0.00 C ATOM 189 CG1 VAL A 13 -2.940 -5.755 10.690 1.00 0.00 C ATOM 190 CG2 VAL A 13 -3.492 -3.567 9.564 1.00 0.00 C ATOM 0 H VAL A 13 -1.573 -2.251 9.570 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.673 -4.885 10.638 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.562 -5.255 8.650 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.965 -6.078 10.508 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.276 -6.619 10.657 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.876 -5.286 11.672 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.506 -3.934 9.405 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.448 -3.019 10.505 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.214 -2.904 8.745 1.00 0.00 H new ATOM 200 N PRO A 14 0.374 -5.698 8.501 1.00 0.00 N ATOM 201 CA PRO A 14 1.245 -6.025 7.384 1.00 0.00 C ATOM 202 C PRO A 14 0.436 -6.248 6.104 1.00 0.00 C ATOM 203 O PRO A 14 -0.792 -6.316 6.147 1.00 0.00 O ATOM 204 CB PRO A 14 2.006 -7.262 7.828 1.00 0.00 C ATOM 205 CG PRO A 14 1.208 -7.854 8.979 1.00 0.00 C ATOM 206 CD PRO A 14 0.204 -6.808 9.435 1.00 0.00 C ATOM 0 HA PRO A 14 1.934 -5.217 7.137 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.100 -7.977 7.010 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.017 -7.005 8.145 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.696 -8.762 8.661 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.870 -8.132 9.800 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.814 -7.197 9.406 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.397 -6.495 10.461 1.00 0.00 H new ATOM 214 N CYS A 15 1.156 -6.356 4.999 1.00 0.00 N ATOM 215 CA CYS A 15 0.521 -6.570 3.709 1.00 0.00 C ATOM 216 C CYS A 15 0.324 -8.076 3.515 1.00 0.00 C ATOM 217 O CYS A 15 1.269 -8.851 3.651 1.00 0.00 O ATOM 218 CB CYS A 15 1.330 -5.949 2.569 1.00 0.00 C ATOM 219 SG CYS A 15 0.622 -4.410 1.877 1.00 0.00 S ATOM 0 H CYS A 15 2.174 -6.299 4.969 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.448 -6.072 3.691 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.337 -5.739 2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.424 -6.682 1.768 1.00 0.00 H new ATOM 224 N CYS A 16 -0.909 -8.443 3.201 1.00 0.00 N ATOM 225 CA CYS A 16 -1.242 -9.842 2.986 1.00 0.00 C ATOM 226 C CYS A 16 -0.182 -10.451 2.065 1.00 0.00 C ATOM 227 O CYS A 16 0.375 -11.505 2.368 1.00 0.00 O ATOM 228 CB CYS A 16 -2.654 -10.006 2.421 1.00 0.00 C ATOM 229 SG CYS A 16 -3.979 -9.259 3.436 1.00 0.00 S ATOM 0 H CYS A 16 -1.690 -7.797 3.090 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.240 -10.371 3.939 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.685 -9.563 1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.862 -11.070 2.304 1.00 0.00 H new ATOM 234 N ASP A 17 0.063 -9.762 0.961 1.00 0.00 N ATOM 235 CA ASP A 17 1.045 -10.223 -0.005 1.00 0.00 C ATOM 236 C ASP A 17 2.441 -9.781 0.441 1.00 0.00 C ATOM 237 O ASP A 17 2.711 -8.585 0.553 1.00 0.00 O ATOM 238 CB ASP A 17 0.780 -9.625 -1.388 1.00 0.00 C ATOM 239 CG ASP A 17 -0.476 -10.149 -2.090 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.262 -10.838 -1.404 1.00 0.00 O ATOM 241 OD2 ASP A 17 -0.619 -9.849 -3.295 1.00 0.00 O ATOM 0 H ASP A 17 -0.401 -8.888 0.714 1.00 0.00 H new ATOM 0 HA ASP A 17 0.977 -11.309 -0.062 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.698 -8.543 -1.290 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.643 -9.823 -2.024 1.00 0.00 H new ATOM 246 N PRO A 18 3.312 -10.794 0.691 1.00 0.00 N ATOM 247 CA PRO A 18 4.673 -10.522 1.123 1.00 0.00 C ATOM 248 C PRO A 18 5.530 -10.025 -0.044 1.00 0.00 C ATOM 249 O PRO A 18 6.514 -9.319 0.161 1.00 0.00 O ATOM 250 CB PRO A 18 5.169 -11.833 1.709 1.00 0.00 C ATOM 251 CG PRO A 18 4.244 -12.909 1.165 1.00 0.00 C ATOM 252 CD PRO A 18 3.028 -12.221 0.569 1.00 0.00 C ATOM 0 HA PRO A 18 4.728 -9.724 1.864 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.203 -12.024 1.420 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.142 -11.809 2.798 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.755 -13.504 0.408 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.945 -13.592 1.960 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.882 -12.508 -0.472 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.118 -12.491 1.105 1.00 0.00 H new ATOM 260 N ALA A 19 5.122 -10.417 -1.242 1.00 0.00 N ATOM 261 CA ALA A 19 5.841 -10.021 -2.442 1.00 0.00 C ATOM 262 C ALA A 19 5.247 -8.717 -2.981 1.00 0.00 C ATOM 263 O ALA A 19 5.292 -8.460 -4.182 1.00 0.00 O ATOM 264 CB ALA A 19 5.784 -11.154 -3.468 1.00 0.00 C ATOM 0 H ALA A 19 4.304 -11.004 -1.408 1.00 0.00 H new ATOM 0 HA ALA A 19 6.891 -9.837 -2.216 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.323 -10.857 -4.368 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.244 -12.049 -3.048 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.745 -11.364 -3.720 1.00 0.00 H new ATOM 270 N ALA A 20 4.705 -7.928 -2.063 1.00 0.00 N ATOM 271 CA ALA A 20 4.103 -6.658 -2.429 1.00 0.00 C ATOM 272 C ALA A 20 5.119 -5.535 -2.208 1.00 0.00 C ATOM 273 O ALA A 20 6.173 -5.756 -1.616 1.00 0.00 O ATOM 274 CB ALA A 20 2.819 -6.451 -1.626 1.00 0.00 C ATOM 0 H ALA A 20 4.671 -8.145 -1.067 1.00 0.00 H new ATOM 0 HA ALA A 20 3.830 -6.652 -3.484 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.368 -5.498 -1.901 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.120 -7.259 -1.842 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.052 -6.448 -0.561 1.00 0.00 H new ATOM 280 N THR A 21 4.763 -4.354 -2.695 1.00 0.00 N ATOM 281 CA THR A 21 5.630 -3.197 -2.556 1.00 0.00 C ATOM 282 C THR A 21 4.804 -1.947 -2.248 1.00 0.00 C ATOM 283 O THR A 21 4.228 -1.340 -3.150 1.00 0.00 O ATOM 284 CB THR A 21 6.464 -3.075 -3.835 1.00 0.00 C ATOM 285 OG1 THR A 21 5.815 -3.948 -4.756 1.00 0.00 O ATOM 286 CG2 THR A 21 7.864 -3.672 -3.679 1.00 0.00 C ATOM 0 H THR A 21 3.887 -4.175 -3.186 1.00 0.00 H new ATOM 0 HA THR A 21 6.313 -3.313 -1.715 1.00 0.00 H new ATOM 0 HB THR A 21 6.546 -2.025 -4.117 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.289 -3.930 -5.614 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.414 -3.560 -4.614 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.394 -3.152 -2.881 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.783 -4.730 -3.431 1.00 0.00 H new ATOM 294 N CYS A 22 4.773 -1.597 -0.970 1.00 0.00 N ATOM 295 CA CYS A 22 4.027 -0.431 -0.531 1.00 0.00 C ATOM 296 C CYS A 22 4.605 0.800 -1.232 1.00 0.00 C ATOM 297 O CYS A 22 5.451 1.499 -0.675 1.00 0.00 O ATOM 298 CB CYS A 22 4.052 -0.284 0.991 1.00 0.00 C ATOM 299 SG CYS A 22 2.977 1.042 1.652 1.00 0.00 S ATOM 0 H CYS A 22 5.253 -2.101 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 22 2.977 -0.544 -0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.753 -1.232 1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.078 -0.092 1.307 1.00 0.00 H new ATOM 304 N TYR A 23 4.126 1.030 -2.447 1.00 0.00 N ATOM 305 CA TYR A 23 4.584 2.163 -3.230 1.00 0.00 C ATOM 306 C TYR A 23 3.618 3.343 -3.105 1.00 0.00 C ATOM 307 O TYR A 23 2.410 3.150 -2.973 1.00 0.00 O ATOM 308 CB TYR A 23 4.606 1.690 -4.685 1.00 0.00 C ATOM 309 CG TYR A 23 5.450 2.567 -5.614 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.745 2.891 -5.266 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.913 3.035 -6.795 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.539 3.716 -6.139 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.707 3.860 -7.669 1.00 0.00 C ATOM 314 CZ TYR A 23 6.981 4.160 -7.298 1.00 0.00 C ATOM 315 OH TYR A 23 7.730 4.940 -8.122 1.00 0.00 O ATOM 0 H TYR A 23 3.425 0.449 -2.907 1.00 0.00 H new ATOM 0 HA TYR A 23 5.562 2.497 -2.884 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.989 0.670 -4.719 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.584 1.659 -5.061 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.163 2.526 -4.339 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.898 2.783 -7.064 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.555 3.977 -5.880 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.300 4.232 -8.598 1.00 0.00 H new ATOM 0 HH TYR A 23 7.203 5.182 -8.912 1.00 0.00 H new ATOM 325 N CYS A 24 4.186 4.539 -3.150 1.00 0.00 N ATOM 326 CA CYS A 24 3.389 5.750 -3.044 1.00 0.00 C ATOM 327 C CYS A 24 3.572 6.561 -4.328 1.00 0.00 C ATOM 328 O CYS A 24 4.699 6.864 -4.720 1.00 0.00 O ATOM 329 CB CYS A 24 3.757 6.561 -1.800 1.00 0.00 C ATOM 330 SG CYS A 24 4.294 5.562 -0.364 1.00 0.00 S ATOM 0 H CYS A 24 5.188 4.696 -3.258 1.00 0.00 H new ATOM 0 HA CYS A 24 2.337 5.487 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.555 7.256 -2.060 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.895 7.160 -1.506 1.00 0.00 H new ATOM 335 N ARG A 25 2.449 6.890 -4.949 1.00 0.00 N ATOM 336 CA ARG A 25 2.471 7.659 -6.180 1.00 0.00 C ATOM 337 C ARG A 25 2.943 9.088 -5.905 1.00 0.00 C ATOM 338 O ARG A 25 4.013 9.492 -6.362 1.00 0.00 O ATOM 339 CB ARG A 25 1.086 7.703 -6.828 1.00 0.00 C ATOM 340 CG ARG A 25 1.009 8.808 -7.883 1.00 0.00 C ATOM 341 CD ARG A 25 2.241 8.788 -8.790 1.00 0.00 C ATOM 342 NE ARG A 25 2.604 7.391 -9.120 1.00 0.00 N ATOM 343 CZ ARG A 25 3.261 7.028 -10.229 1.00 0.00 C ATOM 344 NH1 ARG A 25 3.631 7.954 -11.123 1.00 0.00 N ATOM 345 NH2 ARG A 25 3.547 5.736 -10.445 1.00 0.00 N ATOM 0 H ARG A 25 1.517 6.637 -4.621 1.00 0.00 H new ATOM 0 HA ARG A 25 3.164 7.169 -6.864 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.865 6.740 -7.288 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.328 7.872 -6.063 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.109 8.680 -8.484 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.930 9.778 -7.393 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.039 9.346 -9.704 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.076 9.282 -8.294 1.00 0.00 H new ATOM 0 HE ARG A 25 2.337 6.659 -8.461 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.412 8.937 -10.959 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.131 7.676 -11.967 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.264 5.030 -9.765 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.047 5.459 -11.289 1.00 0.00 H new ATOM 359 N PHE A 26 2.125 9.816 -5.160 1.00 0.00 N ATOM 360 CA PHE A 26 2.444 11.192 -4.818 1.00 0.00 C ATOM 361 C PHE A 26 3.425 11.251 -3.646 1.00 0.00 C ATOM 362 O PHE A 26 4.172 10.302 -3.408 1.00 0.00 O ATOM 363 CB PHE A 26 1.135 11.866 -4.408 1.00 0.00 C ATOM 364 CG PHE A 26 1.009 13.317 -4.876 1.00 0.00 C ATOM 365 CD1 PHE A 26 2.123 14.025 -5.207 1.00 0.00 C ATOM 366 CD2 PHE A 26 -0.217 13.900 -4.963 1.00 0.00 C ATOM 367 CE1 PHE A 26 2.006 15.371 -5.642 1.00 0.00 C ATOM 368 CE2 PHE A 26 -0.334 15.247 -5.398 1.00 0.00 C ATOM 369 CZ PHE A 26 0.780 15.954 -5.728 1.00 0.00 C ATOM 0 H PHE A 26 1.240 9.478 -4.783 1.00 0.00 H new ATOM 0 HA PHE A 26 2.907 11.690 -5.670 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.301 11.291 -4.811 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.048 11.836 -3.322 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.097 13.563 -5.139 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.102 13.338 -4.701 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.890 15.932 -5.905 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.307 15.710 -5.467 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.691 16.978 -6.058 1.00 0.00 H new ATOM 379 N PHE A 27 3.391 12.375 -2.945 1.00 0.00 N ATOM 380 CA PHE A 27 4.269 12.569 -1.802 1.00 0.00 C ATOM 381 C PHE A 27 3.757 11.804 -0.581 1.00 0.00 C ATOM 382 O PHE A 27 4.433 10.910 -0.075 1.00 0.00 O ATOM 383 CB PHE A 27 4.268 14.068 -1.489 1.00 0.00 C ATOM 384 CG PHE A 27 5.318 14.489 -0.459 1.00 0.00 C ATOM 385 CD1 PHE A 27 6.617 14.122 -0.623 1.00 0.00 C ATOM 386 CD2 PHE A 27 4.951 15.228 0.621 1.00 0.00 C ATOM 387 CE1 PHE A 27 7.591 14.513 0.333 1.00 0.00 C ATOM 388 CE2 PHE A 27 5.926 15.619 1.578 1.00 0.00 C ATOM 389 CZ PHE A 27 7.225 15.252 1.413 1.00 0.00 C ATOM 0 H PHE A 27 2.771 13.160 -3.145 1.00 0.00 H new ATOM 0 HA PHE A 27 5.269 12.202 -2.033 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.437 14.622 -2.412 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.281 14.352 -1.124 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.908 13.533 -1.480 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.919 15.518 0.752 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.623 14.223 0.202 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.636 16.207 2.436 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.966 15.548 2.141 1.00 0.00 H new ATOM 399 N ASN A 28 2.565 12.184 -0.141 1.00 0.00 N ATOM 400 CA ASN A 28 1.955 11.545 1.011 1.00 0.00 C ATOM 401 C ASN A 28 0.436 11.511 0.826 1.00 0.00 C ATOM 402 O ASN A 28 -0.284 12.310 1.421 1.00 0.00 O ATOM 403 CB ASN A 28 2.257 12.321 2.296 1.00 0.00 C ATOM 404 CG ASN A 28 2.337 11.379 3.499 1.00 0.00 C ATOM 405 OD1 ASN A 28 3.400 11.095 4.026 1.00 0.00 O ATOM 406 ND2 ASN A 28 1.158 10.915 3.901 1.00 0.00 N ATOM 0 H ASN A 28 2.007 12.926 -0.562 1.00 0.00 H new ATOM 0 HA ASN A 28 2.363 10.538 1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.199 12.859 2.187 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.481 13.068 2.465 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.105 10.280 4.697 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.307 11.194 3.413 1.00 0.00 H new ATOM 413 N ALA A 29 -0.005 10.577 -0.004 1.00 0.00 N ATOM 414 CA ALA A 29 -1.426 10.428 -0.275 1.00 0.00 C ATOM 415 C ALA A 29 -1.706 8.992 -0.723 1.00 0.00 C ATOM 416 O ALA A 29 -2.159 8.168 0.069 1.00 0.00 O ATOM 417 CB ALA A 29 -1.856 11.459 -1.318 1.00 0.00 C ATOM 0 H ALA A 29 0.595 9.916 -0.497 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.011 10.612 0.626 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.921 11.348 -1.522 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.662 12.462 -0.939 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.292 11.303 -2.238 1.00 0.00 H new ATOM 423 N PHE A 30 -1.424 8.738 -1.993 1.00 0.00 N ATOM 424 CA PHE A 30 -1.642 7.416 -2.556 1.00 0.00 C ATOM 425 C PHE A 30 -0.446 6.501 -2.285 1.00 0.00 C ATOM 426 O PHE A 30 0.621 6.678 -2.870 1.00 0.00 O ATOM 427 CB PHE A 30 -1.801 7.594 -4.067 1.00 0.00 C ATOM 428 CG PHE A 30 -3.254 7.666 -4.536 1.00 0.00 C ATOM 429 CD1 PHE A 30 -4.179 8.325 -3.788 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.624 7.071 -5.702 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.529 8.392 -4.224 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.974 7.138 -6.138 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.898 7.796 -5.389 1.00 0.00 C ATOM 0 H PHE A 30 -1.047 9.424 -2.647 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.524 6.960 -2.105 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.286 8.506 -4.371 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.307 6.765 -4.574 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.887 8.798 -2.862 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.890 6.547 -6.297 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.263 8.917 -3.630 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.266 6.666 -7.064 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.925 7.845 -5.719 1.00 0.00 H new ATOM 443 N CYS A 31 -0.665 5.540 -1.399 1.00 0.00 N ATOM 444 CA CYS A 31 0.382 4.597 -1.043 1.00 0.00 C ATOM 445 C CYS A 31 -0.271 3.248 -0.740 1.00 0.00 C ATOM 446 O CYS A 31 -1.021 3.120 0.228 1.00 0.00 O ATOM 447 CB CYS A 31 1.222 5.102 0.133 1.00 0.00 C ATOM 448 SG CYS A 31 2.894 4.368 0.251 1.00 0.00 S ATOM 0 H CYS A 31 -1.552 5.394 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 31 1.075 4.485 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.320 6.185 0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.685 4.898 1.059 1.00 0.00 H new ATOM 453 N TYR A 32 0.039 2.273 -1.582 1.00 0.00 N ATOM 454 CA TYR A 32 -0.508 0.939 -1.416 1.00 0.00 C ATOM 455 C TYR A 32 0.514 -0.126 -1.821 1.00 0.00 C ATOM 456 O TYR A 32 1.594 0.199 -2.311 1.00 0.00 O ATOM 457 CB TYR A 32 -1.713 0.855 -2.356 1.00 0.00 C ATOM 458 CG TYR A 32 -1.670 1.859 -3.511 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.919 1.585 -4.637 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.382 3.038 -3.427 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.879 2.529 -5.723 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.342 3.983 -4.513 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.593 3.681 -5.608 1.00 0.00 C ATOM 464 OH TYR A 32 -1.556 4.572 -6.635 1.00 0.00 O ATOM 0 H TYR A 32 0.663 2.381 -2.382 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.778 0.762 -0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.772 -0.153 -2.766 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.623 1.018 -1.779 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.362 0.662 -4.703 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.970 3.252 -2.546 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.295 2.327 -6.609 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.894 4.910 -4.459 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.422 4.093 -7.479 1.00 0.00 H new ATOM 474 N CYS A 33 0.136 -1.377 -1.602 1.00 0.00 N ATOM 475 CA CYS A 33 1.005 -2.492 -1.938 1.00 0.00 C ATOM 476 C CYS A 33 0.952 -2.703 -3.453 1.00 0.00 C ATOM 477 O CYS A 33 -0.126 -2.853 -4.024 1.00 0.00 O ATOM 478 CB CYS A 33 0.621 -3.760 -1.171 1.00 0.00 C ATOM 479 SG CYS A 33 1.723 -4.173 0.229 1.00 0.00 S ATOM 0 H CYS A 33 -0.761 -1.643 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 33 2.028 -2.262 -1.640 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.395 -3.646 -0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.610 -4.599 -1.867 1.00 0.00 H new ATOM 484 N ARG A 34 2.130 -2.706 -4.058 1.00 0.00 N ATOM 485 CA ARG A 34 2.232 -2.897 -5.496 1.00 0.00 C ATOM 486 C ARG A 34 3.293 -3.951 -5.817 1.00 0.00 C ATOM 487 O ARG A 34 3.521 -4.868 -5.031 1.00 0.00 O ATOM 488 CB ARG A 34 2.593 -1.587 -6.199 1.00 0.00 C ATOM 489 CG ARG A 34 3.033 -1.843 -7.642 1.00 0.00 C ATOM 490 CD ARG A 34 1.873 -2.379 -8.483 1.00 0.00 C ATOM 491 NE ARG A 34 2.351 -3.449 -9.385 1.00 0.00 N ATOM 492 CZ ARG A 34 2.343 -4.753 -9.074 1.00 0.00 C ATOM 493 NH1 ARG A 34 1.881 -5.155 -7.883 1.00 0.00 N ATOM 494 NH2 ARG A 34 2.797 -5.655 -9.955 1.00 0.00 N ATOM 0 H ARG A 34 3.022 -2.579 -3.580 1.00 0.00 H new ATOM 0 HA ARG A 34 1.261 -3.234 -5.857 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.734 -0.917 -6.190 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.393 -1.086 -5.654 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.408 -0.918 -8.081 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.856 -2.558 -7.654 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.089 -2.765 -7.831 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.433 -1.570 -9.067 1.00 0.00 H new ATOM 0 HE ARG A 34 2.709 -3.178 -10.301 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.535 -4.469 -7.212 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.875 -6.147 -7.647 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.149 -5.349 -10.862 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.791 -6.647 -9.718 1.00 0.00 H new