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+ -162:sc= 0.0103 (180deg=-0.0757) USER MOD Single : A 5 HIS : no HD1:sc= -0.025 X(o=-0.025,f=-0.001) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0406 USER MOD Single : A 11 GLN : amide:sc= -4.77! C(o=-4.8!,f=-3.9!) USER MOD Single : A 12 GLN : amide:sc= -0.339 K(o=-0.34,f=-2.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 130:sc= 0.187 USER MOD Single : A 28 ASN : amide:sc= -0.0071 X(o=-0.0071,f=-0.45) USER MOD Single : A 32 TYR OH : rot 130:sc= -0.325 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.598 -7.783 8.370 1.00 0.00 N ATOM 2 CA CYS A 1 -2.733 -7.511 7.234 1.00 0.00 C ATOM 3 C CYS A 1 -3.454 -6.532 6.304 1.00 0.00 C ATOM 4 O CYS A 1 -4.531 -6.039 6.633 1.00 0.00 O ATOM 5 CB CYS A 1 -2.329 -8.796 6.509 1.00 0.00 C ATOM 6 SG CYS A 1 -3.723 -9.740 5.788 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.035 -8.185 9.146 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.043 -6.898 8.687 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.336 -8.460 8.090 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.803 -7.062 7.582 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.629 -8.543 5.713 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.796 -9.439 7.209 1.00 0.00 H new ATOM 11 N VAL A 2 -2.830 -6.282 5.163 1.00 0.00 N ATOM 12 CA VAL A 2 -3.399 -5.372 4.184 1.00 0.00 C ATOM 13 C VAL A 2 -3.285 -5.994 2.789 1.00 0.00 C ATOM 14 O VAL A 2 -2.286 -6.640 2.474 1.00 0.00 O ATOM 15 CB VAL A 2 -2.721 -4.004 4.284 1.00 0.00 C ATOM 16 CG1 VAL A 2 -1.945 -3.680 3.007 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.741 -2.909 4.598 1.00 0.00 C ATOM 0 H VAL A 2 -1.936 -6.694 4.894 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.458 -5.211 4.384 1.00 0.00 H new ATOM 0 HB VAL A 2 -2.007 -4.044 5.107 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.473 -2.702 3.106 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.178 -4.438 2.845 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.629 -3.669 2.159 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.233 -1.947 4.664 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.489 -2.871 3.806 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.229 -3.128 5.548 1.00 0.00 H new ATOM 27 N ARG A 3 -4.321 -5.776 1.993 1.00 0.00 N ATOM 28 CA ARG A 3 -4.351 -6.307 0.641 1.00 0.00 C ATOM 29 C ARG A 3 -3.423 -5.498 -0.267 1.00 0.00 C ATOM 30 O ARG A 3 -3.011 -4.393 0.086 1.00 0.00 O ATOM 31 CB ARG A 3 -5.769 -6.276 0.068 1.00 0.00 C ATOM 32 CG ARG A 3 -6.448 -7.639 0.213 1.00 0.00 C ATOM 33 CD ARG A 3 -7.251 -7.716 1.513 1.00 0.00 C ATOM 34 NE ARG A 3 -6.335 -7.676 2.676 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.738 -7.758 3.951 1.00 0.00 C ATOM 36 NH1 ARG A 3 -8.041 -7.883 4.236 1.00 0.00 N ATOM 37 NH2 ARG A 3 -5.837 -7.712 4.942 1.00 0.00 N ATOM 0 H ARG A 3 -5.146 -5.239 2.258 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.012 -7.342 0.684 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.357 -5.516 0.583 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.734 -5.993 -0.984 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.108 -7.813 -0.637 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.696 -8.427 0.199 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.955 -6.886 1.565 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.839 -8.634 1.534 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.336 -7.580 2.495 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.727 -7.916 3.482 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.347 -7.945 5.207 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.845 -7.615 4.725 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.143 -7.774 5.913 1.00 0.00 H new ATOM 51 N LEU A 4 -3.120 -6.078 -1.419 1.00 0.00 N ATOM 52 CA LEU A 4 -2.247 -5.424 -2.380 1.00 0.00 C ATOM 53 C LEU A 4 -2.874 -4.095 -2.808 1.00 0.00 C ATOM 54 O LEU A 4 -2.236 -3.048 -2.715 1.00 0.00 O ATOM 55 CB LEU A 4 -1.939 -6.363 -3.549 1.00 0.00 C ATOM 56 CG LEU A 4 -0.700 -6.018 -4.377 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.060 -7.283 -4.780 1.00 0.00 C ATOM 58 CD2 LEU A 4 -1.071 -5.161 -5.589 1.00 0.00 C ATOM 0 H LEU A 4 -3.463 -6.994 -1.709 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.284 -5.192 -1.925 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.820 -7.373 -3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.803 -6.379 -4.214 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.029 -5.424 -3.756 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.936 -7.009 -5.368 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.376 -7.818 -3.885 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.590 -7.924 -5.375 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.172 -4.930 -6.160 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.772 -5.708 -6.220 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.534 -4.234 -5.251 1.00 0.00 H new ATOM 70 N HIS A 5 -4.114 -4.182 -3.266 1.00 0.00 N ATOM 71 CA HIS A 5 -4.832 -2.998 -3.707 1.00 0.00 C ATOM 72 C HIS A 5 -5.478 -2.310 -2.504 1.00 0.00 C ATOM 73 O HIS A 5 -6.647 -1.932 -2.553 1.00 0.00 O ATOM 74 CB HIS A 5 -5.844 -3.354 -4.801 1.00 0.00 C ATOM 75 CG HIS A 5 -5.449 -2.883 -6.179 1.00 0.00 C ATOM 76 ND1 HIS A 5 -6.330 -2.242 -7.033 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.261 -2.964 -6.843 1.00 0.00 C ATOM 78 CE1 HIS A 5 -5.690 -1.957 -8.157 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.408 -2.405 -8.038 1.00 0.00 N ATOM 0 H HIS A 5 -4.640 -5.053 -3.341 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.134 -2.290 -4.153 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.976 -4.436 -4.822 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.810 -2.920 -4.543 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -3.354 -3.408 -6.461 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.110 -1.457 -9.017 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -3.682 -2.324 -8.750 1.00 0.00 H new ATOM 88 N GLU A 6 -4.687 -2.168 -1.449 1.00 0.00 N ATOM 89 CA GLU A 6 -5.167 -1.533 -0.235 1.00 0.00 C ATOM 90 C GLU A 6 -4.085 -0.619 0.348 1.00 0.00 C ATOM 91 O GLU A 6 -3.083 -1.098 0.878 1.00 0.00 O ATOM 92 CB GLU A 6 -5.614 -2.576 0.790 1.00 0.00 C ATOM 93 CG GLU A 6 -6.998 -3.128 0.442 1.00 0.00 C ATOM 94 CD GLU A 6 -7.644 -3.797 1.656 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.881 -4.154 2.581 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.885 -3.935 1.634 1.00 0.00 O ATOM 0 H GLU A 6 -3.717 -2.482 -1.411 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.035 -0.924 -0.485 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.891 -3.391 0.824 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.636 -2.129 1.784 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.636 -2.320 0.086 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.912 -3.848 -0.371 1.00 0.00 H new ATOM 103 N SER A 7 -4.325 0.678 0.232 1.00 0.00 N ATOM 104 CA SER A 7 -3.385 1.662 0.741 1.00 0.00 C ATOM 105 C SER A 7 -2.752 1.158 2.040 1.00 0.00 C ATOM 106 O SER A 7 -3.354 0.363 2.760 1.00 0.00 O ATOM 107 CB SER A 7 -4.069 3.010 0.971 1.00 0.00 C ATOM 108 OG SER A 7 -3.713 3.582 2.226 1.00 0.00 O ATOM 0 H SER A 7 -5.157 1.071 -0.207 1.00 0.00 H new ATOM 0 HA SER A 7 -2.603 1.806 -0.005 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.796 3.696 0.169 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.150 2.880 0.925 1.00 0.00 H new ATOM 0 HG SER A 7 -4.169 4.443 2.334 1.00 0.00 H new ATOM 114 N CYS A 8 -1.547 1.642 2.300 1.00 0.00 N ATOM 115 CA CYS A 8 -0.826 1.251 3.499 1.00 0.00 C ATOM 116 C CYS A 8 -0.583 2.503 4.344 1.00 0.00 C ATOM 117 O CYS A 8 0.009 2.427 5.420 1.00 0.00 O ATOM 118 CB CYS A 8 0.478 0.526 3.165 1.00 0.00 C ATOM 119 SG CYS A 8 1.065 0.755 1.447 1.00 0.00 S ATOM 0 H CYS A 8 -1.051 2.302 1.701 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.424 0.540 4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.254 0.871 3.848 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.342 -0.540 3.349 1.00 0.00 H new ATOM 124 N LEU A 9 -1.051 3.628 3.823 1.00 0.00 N ATOM 125 CA LEU A 9 -0.892 4.896 4.516 1.00 0.00 C ATOM 126 C LEU A 9 -1.096 4.682 6.017 1.00 0.00 C ATOM 127 O LEU A 9 -2.208 4.410 6.464 1.00 0.00 O ATOM 128 CB LEU A 9 -1.818 5.956 3.915 1.00 0.00 C ATOM 129 CG LEU A 9 -1.277 6.706 2.696 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.102 6.391 1.446 1.00 0.00 C ATOM 131 CD2 LEU A 9 -1.198 8.210 2.968 1.00 0.00 C ATOM 0 H LEU A 9 -1.540 3.688 2.930 1.00 0.00 H new ATOM 0 HA LEU A 9 0.120 5.278 4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.755 5.475 3.634 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.054 6.685 4.690 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.261 6.360 2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.696 6.937 0.595 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.061 5.321 1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.137 6.690 1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.810 8.719 2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.193 8.591 3.199 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.534 8.393 3.813 1.00 0.00 H new ATOM 143 N GLY A 10 -0.003 4.813 6.754 1.00 0.00 N ATOM 144 CA GLY A 10 -0.047 4.638 8.197 1.00 0.00 C ATOM 145 C GLY A 10 -0.773 3.343 8.568 1.00 0.00 C ATOM 146 O GLY A 10 -1.804 3.377 9.239 1.00 0.00 O ATOM 0 H GLY A 10 0.919 5.038 6.380 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.967 4.618 8.596 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.553 5.488 8.655 1.00 0.00 H new ATOM 150 N GLN A 11 -0.207 2.234 8.118 1.00 0.00 N ATOM 151 CA GLN A 11 -0.787 0.930 8.396 1.00 0.00 C ATOM 152 C GLN A 11 -0.127 0.308 9.628 1.00 0.00 C ATOM 153 O GLN A 11 1.079 0.444 9.826 1.00 0.00 O ATOM 154 CB GLN A 11 -0.667 0.007 7.183 1.00 0.00 C ATOM 155 CG GLN A 11 -2.046 -0.349 6.625 1.00 0.00 C ATOM 156 CD GLN A 11 -2.659 -1.525 7.389 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.565 -1.372 8.192 1.00 0.00 O ATOM 158 NE2 GLN A 11 -2.115 -2.703 7.095 1.00 0.00 N ATOM 0 H GLN A 11 0.648 2.210 7.562 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.848 1.062 8.605 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.072 0.493 6.409 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.139 -0.904 7.466 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.705 0.517 6.693 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.961 -0.602 5.568 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.359 -2.760 6.413 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.454 -3.550 7.552 1.00 0.00 H new ATOM 167 N GLN A 12 -0.948 -0.363 10.423 1.00 0.00 N ATOM 168 CA GLN A 12 -0.459 -1.008 11.629 1.00 0.00 C ATOM 169 C GLN A 12 -0.153 -2.482 11.357 1.00 0.00 C ATOM 170 O GLN A 12 0.577 -3.120 12.115 1.00 0.00 O ATOM 171 CB GLN A 12 -1.461 -0.859 12.776 1.00 0.00 C ATOM 172 CG GLN A 12 -0.898 -1.435 14.076 1.00 0.00 C ATOM 173 CD GLN A 12 -1.535 -2.788 14.397 1.00 0.00 C ATOM 174 OE1 GLN A 12 -2.633 -3.103 13.971 1.00 0.00 O ATOM 175 NE2 GLN A 12 -0.785 -3.569 15.172 1.00 0.00 N ATOM 0 H GLN A 12 -1.948 -0.474 10.255 1.00 0.00 H new ATOM 0 HA GLN A 12 0.465 -0.515 11.931 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.704 0.194 12.916 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.390 -1.369 12.521 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.183 -1.549 13.989 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.081 -0.740 14.895 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.126 -3.243 15.494 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.122 -4.493 15.443 1.00 0.00 H new ATOM 184 N VAL A 13 -0.728 -2.982 10.273 1.00 0.00 N ATOM 185 CA VAL A 13 -0.526 -4.370 9.891 1.00 0.00 C ATOM 186 C VAL A 13 0.239 -4.423 8.567 1.00 0.00 C ATOM 187 O VAL A 13 0.152 -3.500 7.758 1.00 0.00 O ATOM 188 CB VAL A 13 -1.870 -5.098 9.835 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.886 -6.294 10.790 1.00 0.00 C ATOM 190 CG2 VAL A 13 -3.025 -4.141 10.135 1.00 0.00 C ATOM 0 H VAL A 13 -1.334 -2.451 9.647 1.00 0.00 H new ATOM 0 HA VAL A 13 0.078 -4.888 10.636 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.004 -5.477 8.822 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.853 -6.794 10.731 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.098 -6.993 10.511 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.719 -5.948 11.810 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.969 -4.684 10.089 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.898 -3.719 11.132 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.032 -3.337 9.399 1.00 0.00 H new ATOM 200 N PRO A 14 0.988 -5.543 8.380 1.00 0.00 N ATOM 201 CA PRO A 14 1.767 -5.729 7.168 1.00 0.00 C ATOM 202 C PRO A 14 0.865 -6.095 5.987 1.00 0.00 C ATOM 203 O PRO A 14 -0.358 -6.120 6.120 1.00 0.00 O ATOM 204 CB PRO A 14 2.771 -6.818 7.509 1.00 0.00 C ATOM 205 CG PRO A 14 2.219 -7.525 8.736 1.00 0.00 C ATOM 206 CD PRO A 14 1.114 -6.656 9.316 1.00 0.00 C ATOM 0 HA PRO A 14 2.278 -4.819 6.853 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.890 -7.513 6.678 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.754 -6.393 7.712 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.831 -8.508 8.468 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.007 -7.683 9.472 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.179 -7.209 9.401 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.370 -6.305 10.316 1.00 0.00 H new ATOM 214 N CYS A 15 1.502 -6.371 4.860 1.00 0.00 N ATOM 215 CA CYS A 15 0.773 -6.733 3.656 1.00 0.00 C ATOM 216 C CYS A 15 0.701 -8.260 3.581 1.00 0.00 C ATOM 217 O CYS A 15 1.728 -8.937 3.613 1.00 0.00 O ATOM 218 CB CYS A 15 1.412 -6.131 2.404 1.00 0.00 C ATOM 219 SG CYS A 15 0.227 -5.636 1.101 1.00 0.00 S ATOM 0 H CYS A 15 2.516 -6.351 4.754 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.236 -6.323 3.701 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.996 -5.258 2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.110 -6.856 1.985 1.00 0.00 H new ATOM 224 N CYS A 16 -0.524 -8.758 3.485 1.00 0.00 N ATOM 225 CA CYS A 16 -0.744 -10.192 3.406 1.00 0.00 C ATOM 226 C CYS A 16 0.075 -10.740 2.236 1.00 0.00 C ATOM 227 O CYS A 16 0.568 -11.866 2.291 1.00 0.00 O ATOM 228 CB CYS A 16 -2.230 -10.530 3.269 1.00 0.00 C ATOM 229 SG CYS A 16 -2.986 -11.279 4.758 1.00 0.00 S ATOM 0 H CYS A 16 -1.373 -8.194 3.460 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.415 -10.664 4.332 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.774 -9.619 3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.357 -11.215 2.431 1.00 0.00 H new ATOM 234 N ASP A 17 0.195 -9.918 1.203 1.00 0.00 N ATOM 235 CA ASP A 17 0.946 -10.307 0.021 1.00 0.00 C ATOM 236 C ASP A 17 2.436 -10.061 0.265 1.00 0.00 C ATOM 237 O ASP A 17 2.840 -8.942 0.581 1.00 0.00 O ATOM 238 CB ASP A 17 0.524 -9.482 -1.195 1.00 0.00 C ATOM 239 CG ASP A 17 -0.875 -9.792 -1.734 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.817 -9.769 -0.913 1.00 0.00 O ATOM 241 OD2 ASP A 17 -0.969 -10.047 -2.954 1.00 0.00 O ATOM 0 H ASP A 17 -0.215 -8.985 1.160 1.00 0.00 H new ATOM 0 HA ASP A 17 0.749 -11.361 -0.172 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.569 -8.425 -0.932 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.248 -9.643 -1.993 1.00 0.00 H new ATOM 246 N PRO A 18 3.234 -11.150 0.104 1.00 0.00 N ATOM 247 CA PRO A 18 4.670 -11.063 0.303 1.00 0.00 C ATOM 248 C PRO A 18 5.345 -10.354 -0.872 1.00 0.00 C ATOM 249 O PRO A 18 6.371 -9.697 -0.700 1.00 0.00 O ATOM 250 CB PRO A 18 5.132 -12.501 0.474 1.00 0.00 C ATOM 251 CG PRO A 18 4.019 -13.367 -0.096 1.00 0.00 C ATOM 252 CD PRO A 18 2.789 -12.490 -0.269 1.00 0.00 C ATOM 0 HA PRO A 18 4.938 -10.466 1.175 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.071 -12.675 -0.052 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.308 -12.732 1.525 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.320 -13.795 -1.052 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.803 -14.200 0.573 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.426 -12.515 -1.297 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.970 -12.827 0.367 1.00 0.00 H new ATOM 260 N ALA A 19 4.741 -10.509 -2.041 1.00 0.00 N ATOM 261 CA ALA A 19 5.270 -9.893 -3.246 1.00 0.00 C ATOM 262 C ALA A 19 4.603 -8.531 -3.451 1.00 0.00 C ATOM 263 O ALA A 19 4.380 -8.110 -4.584 1.00 0.00 O ATOM 264 CB ALA A 19 5.060 -10.831 -4.435 1.00 0.00 C ATOM 0 H ALA A 19 3.889 -11.053 -2.179 1.00 0.00 H new ATOM 0 HA ALA A 19 6.343 -9.724 -3.152 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.457 -10.368 -5.338 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.578 -11.772 -4.252 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.995 -11.022 -4.564 1.00 0.00 H new ATOM 270 N ALA A 20 4.301 -7.880 -2.336 1.00 0.00 N ATOM 271 CA ALA A 20 3.664 -6.577 -2.381 1.00 0.00 C ATOM 272 C ALA A 20 4.595 -5.537 -1.754 1.00 0.00 C ATOM 273 O ALA A 20 5.173 -5.774 -0.695 1.00 0.00 O ATOM 274 CB ALA A 20 2.309 -6.646 -1.673 1.00 0.00 C ATOM 0 H ALA A 20 4.486 -8.232 -1.397 1.00 0.00 H new ATOM 0 HA ALA A 20 3.479 -6.276 -3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.831 -5.667 -1.707 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.674 -7.378 -2.173 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.456 -6.942 -0.634 1.00 0.00 H new ATOM 280 N THR A 21 4.713 -4.406 -2.435 1.00 0.00 N ATOM 281 CA THR A 21 5.565 -3.331 -1.960 1.00 0.00 C ATOM 282 C THR A 21 4.745 -2.055 -1.750 1.00 0.00 C ATOM 283 O THR A 21 4.150 -1.533 -2.691 1.00 0.00 O ATOM 284 CB THR A 21 6.711 -3.158 -2.957 1.00 0.00 C ATOM 285 OG1 THR A 21 7.868 -3.562 -2.229 1.00 0.00 O ATOM 286 CG2 THR A 21 6.977 -1.690 -3.295 1.00 0.00 C ATOM 0 H THR A 21 4.232 -4.212 -3.313 1.00 0.00 H new ATOM 0 HA THR A 21 5.996 -3.569 -0.987 1.00 0.00 H new ATOM 0 HB THR A 21 6.482 -3.705 -3.872 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.659 -3.483 -2.802 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.800 -1.624 -4.007 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.082 -1.250 -3.734 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.239 -1.149 -2.386 1.00 0.00 H new ATOM 294 N CYS A 22 4.740 -1.591 -0.508 1.00 0.00 N ATOM 295 CA CYS A 22 4.004 -0.387 -0.164 1.00 0.00 C ATOM 296 C CYS A 22 4.548 0.768 -1.008 1.00 0.00 C ATOM 297 O CYS A 22 5.399 1.529 -0.550 1.00 0.00 O ATOM 298 CB CYS A 22 4.083 -0.085 1.335 1.00 0.00 C ATOM 299 SG CYS A 22 3.054 1.323 1.890 1.00 0.00 S ATOM 0 H CYS A 22 5.234 -2.027 0.271 1.00 0.00 H new ATOM 0 HA CYS A 22 2.946 -0.529 -0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.783 -0.976 1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.122 0.117 1.596 1.00 0.00 H new ATOM 304 N TYR A 23 4.034 0.862 -2.225 1.00 0.00 N ATOM 305 CA TYR A 23 4.457 1.911 -3.137 1.00 0.00 C ATOM 306 C TYR A 23 3.523 3.119 -3.055 1.00 0.00 C ATOM 307 O TYR A 23 2.309 2.962 -2.925 1.00 0.00 O ATOM 308 CB TYR A 23 4.373 1.309 -4.541 1.00 0.00 C ATOM 309 CG TYR A 23 5.235 2.029 -5.580 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.604 2.090 -5.419 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.641 2.618 -6.679 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.414 2.769 -6.398 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.452 3.297 -7.656 1.00 0.00 C ATOM 314 CZ TYR A 23 6.798 3.338 -7.468 1.00 0.00 C ATOM 315 OH TYR A 23 7.563 3.978 -8.392 1.00 0.00 O ATOM 0 H TYR A 23 3.328 0.229 -2.601 1.00 0.00 H new ATOM 0 HA TYR A 23 5.462 2.253 -2.889 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.676 0.263 -4.495 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.334 1.326 -4.871 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.068 1.629 -4.560 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.570 2.569 -6.805 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.487 2.825 -6.284 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.001 3.764 -8.519 1.00 0.00 H new ATOM 0 HH TYR A 23 7.330 3.658 -9.288 1.00 0.00 H new ATOM 325 N CYS A 24 4.121 4.298 -3.136 1.00 0.00 N ATOM 326 CA CYS A 24 3.357 5.532 -3.073 1.00 0.00 C ATOM 327 C CYS A 24 3.742 6.397 -4.274 1.00 0.00 C ATOM 328 O CYS A 24 4.916 6.712 -4.467 1.00 0.00 O ATOM 329 CB CYS A 24 3.576 6.266 -1.747 1.00 0.00 C ATOM 330 SG CYS A 24 4.153 5.207 -0.371 1.00 0.00 S ATOM 0 H CYS A 24 5.127 4.425 -3.245 1.00 0.00 H new ATOM 0 HA CYS A 24 2.292 5.306 -3.116 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.304 7.062 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.641 6.743 -1.453 1.00 0.00 H new ATOM 335 N ARG A 25 2.732 6.758 -5.051 1.00 0.00 N ATOM 336 CA ARG A 25 2.950 7.580 -6.228 1.00 0.00 C ATOM 337 C ARG A 25 3.466 8.964 -5.821 1.00 0.00 C ATOM 338 O ARG A 25 4.384 9.495 -6.445 1.00 0.00 O ATOM 339 CB ARG A 25 1.660 7.743 -7.035 1.00 0.00 C ATOM 340 CG ARG A 25 1.903 7.473 -8.520 1.00 0.00 C ATOM 341 CD ARG A 25 3.244 8.058 -8.971 1.00 0.00 C ATOM 342 NE ARG A 25 4.267 6.991 -9.035 1.00 0.00 N ATOM 343 CZ ARG A 25 5.339 7.025 -9.839 1.00 0.00 C ATOM 344 NH1 ARG A 25 5.535 8.073 -10.650 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.216 6.012 -9.829 1.00 0.00 N ATOM 0 H ARG A 25 1.760 6.496 -4.888 1.00 0.00 H new ATOM 0 HA ARG A 25 3.692 7.078 -6.849 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.902 7.058 -6.657 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.271 8.753 -6.905 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.890 6.399 -8.705 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.096 7.908 -9.109 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.135 8.527 -9.949 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.562 8.837 -8.278 1.00 0.00 H new ATOM 0 HE ARG A 25 4.149 6.179 -8.429 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.869 8.845 -10.656 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.351 8.099 -11.262 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.068 5.215 -9.210 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.032 6.038 -10.441 1.00 0.00 H new ATOM 359 N PHE A 26 2.852 9.506 -4.780 1.00 0.00 N ATOM 360 CA PHE A 26 3.238 10.816 -4.283 1.00 0.00 C ATOM 361 C PHE A 26 3.807 10.719 -2.866 1.00 0.00 C ATOM 362 O PHE A 26 4.161 9.633 -2.408 1.00 0.00 O ATOM 363 CB PHE A 26 1.971 11.673 -4.254 1.00 0.00 C ATOM 364 CG PHE A 26 2.103 13.003 -4.997 1.00 0.00 C ATOM 365 CD1 PHE A 26 2.362 13.013 -6.333 1.00 0.00 C ATOM 366 CD2 PHE A 26 1.960 14.176 -4.325 1.00 0.00 C ATOM 367 CE1 PHE A 26 2.485 14.248 -7.023 1.00 0.00 C ATOM 368 CE2 PHE A 26 2.083 15.411 -5.015 1.00 0.00 C ATOM 369 CZ PHE A 26 2.343 15.420 -6.351 1.00 0.00 C ATOM 0 H PHE A 26 2.090 9.062 -4.267 1.00 0.00 H new ATOM 0 HA PHE A 26 4.006 11.247 -4.925 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.150 11.104 -4.691 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.704 11.873 -3.216 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.474 12.082 -6.868 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.753 14.169 -3.265 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.692 14.256 -8.083 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.970 16.342 -4.480 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.436 16.359 -6.877 1.00 0.00 H new ATOM 379 N PHE A 27 3.877 11.867 -2.212 1.00 0.00 N ATOM 380 CA PHE A 27 4.397 11.926 -0.857 1.00 0.00 C ATOM 381 C PHE A 27 3.349 11.457 0.155 1.00 0.00 C ATOM 382 O PHE A 27 3.623 10.585 0.978 1.00 0.00 O ATOM 383 CB PHE A 27 4.743 13.390 -0.572 1.00 0.00 C ATOM 384 CG PHE A 27 6.153 13.600 -0.018 1.00 0.00 C ATOM 385 CD1 PHE A 27 6.427 13.291 1.278 1.00 0.00 C ATOM 386 CD2 PHE A 27 7.132 14.096 -0.819 1.00 0.00 C ATOM 387 CE1 PHE A 27 7.736 13.487 1.793 1.00 0.00 C ATOM 388 CE2 PHE A 27 8.441 14.293 -0.305 1.00 0.00 C ATOM 389 CZ PHE A 27 8.715 13.983 0.991 1.00 0.00 C ATOM 0 H PHE A 27 3.582 12.765 -2.595 1.00 0.00 H new ATOM 0 HA PHE A 27 5.268 11.277 -0.766 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.636 13.964 -1.493 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.021 13.791 0.139 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.649 12.897 1.915 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.914 14.341 -1.848 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.954 13.242 2.822 1.00 0.00 H new ATOM 0 HE2 PHE A 27 9.218 14.688 -0.942 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.711 14.131 1.383 1.00 0.00 H new ATOM 399 N ASN A 28 2.171 12.054 0.057 1.00 0.00 N ATOM 400 CA ASN A 28 1.080 11.708 0.953 1.00 0.00 C ATOM 401 C ASN A 28 -0.250 11.879 0.219 1.00 0.00 C ATOM 402 O ASN A 28 -0.973 12.847 0.451 1.00 0.00 O ATOM 403 CB ASN A 28 1.063 12.622 2.181 1.00 0.00 C ATOM 404 CG ASN A 28 0.552 11.875 3.413 1.00 0.00 C ATOM 405 OD1 ASN A 28 -0.469 11.208 3.388 1.00 0.00 O ATOM 406 ND2 ASN A 28 1.317 12.023 4.491 1.00 0.00 N ATOM 0 H ASN A 28 1.947 12.775 -0.629 1.00 0.00 H new ATOM 0 HA ASN A 28 1.222 10.676 1.274 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.067 13.000 2.371 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.428 13.487 1.986 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.061 11.564 5.365 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.160 12.596 4.444 1.00 0.00 H new ATOM 413 N ALA A 29 -0.534 10.925 -0.655 1.00 0.00 N ATOM 414 CA ALA A 29 -1.766 10.957 -1.426 1.00 0.00 C ATOM 415 C ALA A 29 -2.126 9.536 -1.864 1.00 0.00 C ATOM 416 O ALA A 29 -3.266 9.102 -1.698 1.00 0.00 O ATOM 417 CB ALA A 29 -1.600 11.908 -2.613 1.00 0.00 C ATOM 0 H ALA A 29 0.068 10.124 -0.847 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.589 11.333 -0.819 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.523 11.932 -3.192 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.374 12.910 -2.248 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.784 11.560 -3.247 1.00 0.00 H new ATOM 423 N PHE A 30 -1.135 8.850 -2.413 1.00 0.00 N ATOM 424 CA PHE A 30 -1.334 7.487 -2.877 1.00 0.00 C ATOM 425 C PHE A 30 -0.206 6.574 -2.390 1.00 0.00 C ATOM 426 O PHE A 30 0.947 6.742 -2.784 1.00 0.00 O ATOM 427 CB PHE A 30 -1.318 7.527 -4.406 1.00 0.00 C ATOM 428 CG PHE A 30 -2.704 7.675 -5.038 1.00 0.00 C ATOM 429 CD1 PHE A 30 -3.491 8.732 -4.708 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.146 6.749 -5.930 1.00 0.00 C ATOM 431 CE1 PHE A 30 -4.778 8.870 -5.295 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.432 6.886 -6.517 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.220 7.944 -6.188 1.00 0.00 C ATOM 0 H PHE A 30 -0.191 9.212 -2.547 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.275 7.096 -2.491 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.691 8.357 -4.731 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.855 6.613 -4.779 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.139 9.467 -4.000 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.519 5.909 -6.192 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.405 9.709 -5.032 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.784 6.150 -7.225 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.197 8.049 -6.636 1.00 0.00 H new ATOM 443 N CYS A 31 -0.579 5.627 -1.542 1.00 0.00 N ATOM 444 CA CYS A 31 0.386 4.686 -0.998 1.00 0.00 C ATOM 445 C CYS A 31 -0.332 3.364 -0.728 1.00 0.00 C ATOM 446 O CYS A 31 -1.187 3.286 0.154 1.00 0.00 O ATOM 447 CB CYS A 31 1.065 5.236 0.259 1.00 0.00 C ATOM 448 SG CYS A 31 2.681 4.476 0.653 1.00 0.00 S ATOM 0 H CYS A 31 -1.537 5.491 -1.218 1.00 0.00 H new ATOM 0 HA CYS A 31 1.186 4.522 -1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.204 6.310 0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.396 5.094 1.108 1.00 0.00 H new ATOM 453 N TYR A 32 0.041 2.356 -1.501 1.00 0.00 N ATOM 454 CA TYR A 32 -0.556 1.039 -1.357 1.00 0.00 C ATOM 455 C TYR A 32 0.458 -0.062 -1.669 1.00 0.00 C ATOM 456 O TYR A 32 1.630 0.221 -1.914 1.00 0.00 O ATOM 457 CB TYR A 32 -1.692 0.976 -2.381 1.00 0.00 C ATOM 458 CG TYR A 32 -1.504 1.914 -3.576 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.281 1.984 -4.212 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.559 2.686 -4.018 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.105 2.866 -5.336 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.382 3.569 -5.143 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.163 3.615 -5.745 1.00 0.00 C ATOM 464 OH TYR A 32 -0.997 4.447 -6.809 1.00 0.00 O ATOM 0 H TYR A 32 0.751 2.424 -2.231 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.905 0.887 -0.336 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.783 -0.047 -2.746 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.630 1.221 -1.883 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.543 1.378 -3.867 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.516 2.628 -3.521 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.846 2.931 -5.843 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.198 4.180 -5.500 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.721 4.302 -7.454 1.00 0.00 H new ATOM 474 N CYS A 33 -0.029 -1.295 -1.651 1.00 0.00 N ATOM 475 CA CYS A 33 0.821 -2.440 -1.929 1.00 0.00 C ATOM 476 C CYS A 33 0.799 -2.700 -3.436 1.00 0.00 C ATOM 477 O CYS A 33 -0.251 -3.000 -4.002 1.00 0.00 O ATOM 478 CB CYS A 33 0.390 -3.672 -1.131 1.00 0.00 C ATOM 479 SG CYS A 33 1.250 -3.888 0.470 1.00 0.00 S ATOM 0 H CYS A 33 -1.002 -1.525 -1.448 1.00 0.00 H new ATOM 0 HA CYS A 33 1.842 -2.223 -1.614 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.682 -3.611 -0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.558 -4.560 -1.741 1.00 0.00 H new ATOM 484 N ARG A 34 1.969 -2.574 -4.044 1.00 0.00 N ATOM 485 CA ARG A 34 2.097 -2.792 -5.475 1.00 0.00 C ATOM 486 C ARG A 34 3.443 -3.444 -5.795 1.00 0.00 C ATOM 487 O ARG A 34 3.883 -4.347 -5.085 1.00 0.00 O ATOM 488 CB ARG A 34 1.981 -1.474 -6.246 1.00 0.00 C ATOM 489 CG ARG A 34 2.333 -1.669 -7.721 1.00 0.00 C ATOM 490 CD ARG A 34 1.276 -2.519 -8.429 1.00 0.00 C ATOM 491 NE ARG A 34 1.920 -3.398 -9.430 1.00 0.00 N ATOM 492 CZ ARG A 34 2.417 -4.612 -9.155 1.00 0.00 C ATOM 493 NH1 ARG A 34 2.345 -5.098 -7.909 1.00 0.00 N ATOM 494 NH2 ARG A 34 2.984 -5.340 -10.127 1.00 0.00 N ATOM 0 H ARG A 34 2.838 -2.324 -3.572 1.00 0.00 H new ATOM 0 HA ARG A 34 1.287 -3.453 -5.783 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.966 -1.086 -6.159 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.645 -0.731 -5.805 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.412 -0.699 -8.211 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.308 -2.150 -7.806 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.734 -3.121 -7.700 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.545 -1.874 -8.916 1.00 0.00 H new ATOM 0 HE ARG A 34 1.990 -3.059 -10.389 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.912 -4.544 -7.170 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.723 -6.022 -7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.037 -4.970 -11.076 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.362 -6.264 -9.918 1.00 0.00 H new TER 508 ARG A 34