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+ -137:sc= 0.348 (180deg=0.0122) USER MOD Single : A 5 HIS : no HD1:sc= -2.64 K(o=-2.6,f=-0.9) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -5.68! C(o=-5.7!,f=-5!) USER MOD Single : A 12 GLN : amide:sc=-0.00612 X(o=-0.0061,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -3.71! USER MOD Single : A 23 TYR OH : rot 150:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.217 K(o=-0.22,f=-2.4!) USER MOD Single : A 32 TYR OH : rot -170:sc= -0.935 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.486 -7.592 8.366 1.00 0.00 N ATOM 2 CA CYS A 1 -2.592 -7.389 7.239 1.00 0.00 C ATOM 3 C CYS A 1 -3.297 -6.492 6.220 1.00 0.00 C ATOM 4 O CYS A 1 -4.364 -5.949 6.500 1.00 0.00 O ATOM 5 CB CYS A 1 -2.150 -8.718 6.621 1.00 0.00 C ATOM 6 SG CYS A 1 -3.520 -9.831 6.136 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.950 -7.509 9.253 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.237 -6.873 8.347 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.912 -8.539 8.305 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.679 -6.900 7.580 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.541 -8.509 5.741 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.511 -9.240 7.334 1.00 0.00 H new ATOM 11 N VAL A 2 -2.673 -6.365 5.059 1.00 0.00 N ATOM 12 CA VAL A 2 -3.227 -5.543 3.996 1.00 0.00 C ATOM 13 C VAL A 2 -3.038 -6.254 2.655 1.00 0.00 C ATOM 14 O VAL A 2 -2.068 -6.988 2.469 1.00 0.00 O ATOM 15 CB VAL A 2 -2.596 -4.150 4.029 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.419 -3.595 2.614 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.419 -3.195 4.894 1.00 0.00 C ATOM 0 H VAL A 2 -1.788 -6.818 4.830 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.298 -5.403 4.141 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.608 -4.241 4.479 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.969 -2.604 2.666 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.771 -4.259 2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.391 -3.527 2.126 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.948 -2.212 4.900 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.427 -3.112 4.487 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.470 -3.579 5.913 1.00 0.00 H new ATOM 27 N ARG A 3 -3.980 -6.012 1.754 1.00 0.00 N ATOM 28 CA ARG A 3 -3.928 -6.620 0.436 1.00 0.00 C ATOM 29 C ARG A 3 -3.087 -5.763 -0.512 1.00 0.00 C ATOM 30 O ARG A 3 -2.644 -4.676 -0.143 1.00 0.00 O ATOM 31 CB ARG A 3 -5.333 -6.787 -0.148 1.00 0.00 C ATOM 32 CG ARG A 3 -6.191 -7.689 0.740 1.00 0.00 C ATOM 33 CD ARG A 3 -5.781 -9.156 0.591 1.00 0.00 C ATOM 34 NE ARG A 3 -5.407 -9.713 1.912 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.274 -10.281 2.759 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.571 -10.373 2.430 1.00 0.00 N ATOM 37 NH2 ARG A 3 -5.847 -10.761 3.935 1.00 0.00 N ATOM 0 H ARG A 3 -4.783 -5.403 1.912 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.471 -7.604 0.542 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.808 -5.811 -0.248 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.266 -7.213 -1.149 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.089 -7.383 1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.242 -7.573 0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.603 -9.731 0.164 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.942 -9.240 -0.099 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.428 -9.660 2.193 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.897 -10.010 1.534 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.231 -10.806 3.076 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.861 -10.694 4.185 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.508 -11.194 4.580 1.00 0.00 H new ATOM 51 N LEU A 4 -2.894 -6.284 -1.715 1.00 0.00 N ATOM 52 CA LEU A 4 -2.114 -5.578 -2.719 1.00 0.00 C ATOM 53 C LEU A 4 -2.816 -4.266 -3.075 1.00 0.00 C ATOM 54 O LEU A 4 -2.223 -3.194 -2.971 1.00 0.00 O ATOM 55 CB LEU A 4 -1.850 -6.482 -3.925 1.00 0.00 C ATOM 56 CG LEU A 4 -0.414 -6.498 -4.450 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.332 -7.743 -3.968 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.386 -6.367 -5.974 1.00 0.00 C ATOM 0 H LEU A 4 -3.263 -7.185 -2.017 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.132 -5.317 -2.325 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.129 -7.501 -3.658 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.509 -6.173 -4.736 1.00 0.00 H new ATOM 0 HG LEU A 4 0.108 -5.632 -4.043 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.351 -7.730 -4.356 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.358 -7.752 -2.878 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.181 -8.636 -4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.647 -6.381 -6.321 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.931 -7.199 -6.421 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.855 -5.428 -6.267 1.00 0.00 H new ATOM 70 N HIS A 5 -4.069 -4.396 -3.486 1.00 0.00 N ATOM 71 CA HIS A 5 -4.857 -3.233 -3.859 1.00 0.00 C ATOM 72 C HIS A 5 -5.506 -2.633 -2.610 1.00 0.00 C ATOM 73 O HIS A 5 -6.689 -2.297 -2.621 1.00 0.00 O ATOM 74 CB HIS A 5 -5.877 -3.593 -4.941 1.00 0.00 C ATOM 75 CG HIS A 5 -5.428 -4.702 -5.863 1.00 0.00 C ATOM 76 ND1 HIS A 5 -6.316 -5.555 -6.496 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.179 -5.089 -6.250 1.00 0.00 C ATOM 78 CE1 HIS A 5 -5.620 -6.413 -7.230 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.296 -6.122 -7.076 1.00 0.00 N ATOM 0 H HIS A 5 -4.558 -5.288 -3.569 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.208 -2.472 -4.292 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.811 -3.888 -4.462 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.090 -2.704 -5.535 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -3.251 -4.632 -5.937 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.029 -7.203 -7.842 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -3.523 -6.617 -7.522 1.00 0.00 H new ATOM 88 N GLU A 6 -4.703 -2.515 -1.563 1.00 0.00 N ATOM 89 CA GLU A 6 -5.183 -1.961 -0.309 1.00 0.00 C ATOM 90 C GLU A 6 -4.185 -0.940 0.237 1.00 0.00 C ATOM 91 O GLU A 6 -3.112 -1.308 0.712 1.00 0.00 O ATOM 92 CB GLU A 6 -5.451 -3.067 0.714 1.00 0.00 C ATOM 93 CG GLU A 6 -6.849 -3.661 0.525 1.00 0.00 C ATOM 94 CD GLU A 6 -7.171 -4.665 1.635 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.481 -4.602 2.674 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.101 -5.471 1.418 1.00 0.00 O ATOM 0 H GLU A 6 -3.722 -2.794 -1.558 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.128 -1.451 -0.499 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.701 -3.852 0.611 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.356 -2.665 1.723 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.591 -2.862 0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.911 -4.153 -0.445 1.00 0.00 H new ATOM 103 N SER A 7 -4.574 0.325 0.153 1.00 0.00 N ATOM 104 CA SER A 7 -3.725 1.402 0.633 1.00 0.00 C ATOM 105 C SER A 7 -2.937 0.941 1.861 1.00 0.00 C ATOM 106 O SER A 7 -3.450 0.180 2.682 1.00 0.00 O ATOM 107 CB SER A 7 -4.551 2.646 0.969 1.00 0.00 C ATOM 108 OG SER A 7 -4.110 3.271 2.171 1.00 0.00 O ATOM 0 H SER A 7 -5.465 0.627 -0.240 1.00 0.00 H new ATOM 0 HA SER A 7 -3.026 1.666 -0.161 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.486 3.357 0.146 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.600 2.368 1.069 1.00 0.00 H new ATOM 0 HG SER A 7 -4.661 4.061 2.350 1.00 0.00 H new ATOM 114 N CYS A 8 -1.705 1.420 1.949 1.00 0.00 N ATOM 115 CA CYS A 8 -0.843 1.066 3.062 1.00 0.00 C ATOM 116 C CYS A 8 -0.384 2.357 3.744 1.00 0.00 C ATOM 117 O CYS A 8 0.485 2.330 4.614 1.00 0.00 O ATOM 118 CB CYS A 8 0.341 0.208 2.612 1.00 0.00 C ATOM 119 SG CYS A 8 1.710 0.091 3.821 1.00 0.00 S ATOM 0 H CYS A 8 -1.284 2.051 1.267 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.399 0.456 3.774 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.019 -0.797 2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.733 0.615 1.680 1.00 0.00 H new ATOM 124 N LEU A 9 -0.989 3.459 3.323 1.00 0.00 N ATOM 125 CA LEU A 9 -0.653 4.756 3.881 1.00 0.00 C ATOM 126 C LEU A 9 -1.128 4.821 5.334 1.00 0.00 C ATOM 127 O LEU A 9 -2.286 4.522 5.626 1.00 0.00 O ATOM 128 CB LEU A 9 -1.209 5.878 3.001 1.00 0.00 C ATOM 129 CG LEU A 9 -2.286 6.758 3.639 1.00 0.00 C ATOM 130 CD1 LEU A 9 -1.658 7.879 4.469 1.00 0.00 C ATOM 131 CD2 LEU A 9 -3.249 7.301 2.579 1.00 0.00 C ATOM 0 H LEU A 9 -1.710 3.479 2.602 1.00 0.00 H new ATOM 0 HA LEU A 9 0.428 4.897 3.893 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.381 6.517 2.694 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.621 5.433 2.095 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.871 6.141 4.321 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.445 8.489 4.911 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.046 7.447 5.261 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.034 8.501 3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.005 7.923 3.059 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.694 7.897 1.855 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.734 6.469 2.068 1.00 0.00 H new ATOM 143 N GLY A 10 -0.212 5.213 6.207 1.00 0.00 N ATOM 144 CA GLY A 10 -0.524 5.320 7.622 1.00 0.00 C ATOM 145 C GLY A 10 -1.084 4.003 8.161 1.00 0.00 C ATOM 146 O GLY A 10 -2.070 3.998 8.899 1.00 0.00 O ATOM 0 H GLY A 10 0.747 5.460 5.962 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.374 5.591 8.177 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.249 6.119 7.779 1.00 0.00 H new ATOM 150 N GLN A 11 -0.434 2.917 7.772 1.00 0.00 N ATOM 151 CA GLN A 11 -0.855 1.596 8.207 1.00 0.00 C ATOM 152 C GLN A 11 -0.060 1.163 9.440 1.00 0.00 C ATOM 153 O GLN A 11 0.924 1.806 9.805 1.00 0.00 O ATOM 154 CB GLN A 11 -0.713 0.574 7.077 1.00 0.00 C ATOM 155 CG GLN A 11 -2.083 0.081 6.608 1.00 0.00 C ATOM 156 CD GLN A 11 -2.464 -1.227 7.304 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.488 -1.337 7.956 1.00 0.00 O ATOM 158 NE2 GLN A 11 -1.584 -2.209 7.127 1.00 0.00 N ATOM 0 H GLN A 11 0.382 2.924 7.160 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.910 1.645 8.478 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.178 1.024 6.240 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.116 -0.271 7.419 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.837 0.840 6.815 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.070 -0.068 5.528 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.746 -2.048 6.568 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.747 -3.123 7.550 1.00 0.00 H new ATOM 167 N GLN A 12 -0.515 0.078 10.049 1.00 0.00 N ATOM 168 CA GLN A 12 0.143 -0.447 11.233 1.00 0.00 C ATOM 169 C GLN A 12 0.341 -1.958 11.104 1.00 0.00 C ATOM 170 O GLN A 12 0.912 -2.591 11.991 1.00 0.00 O ATOM 171 CB GLN A 12 -0.648 -0.103 12.497 1.00 0.00 C ATOM 172 CG GLN A 12 0.288 0.320 13.631 1.00 0.00 C ATOM 173 CD GLN A 12 -0.491 0.541 14.930 1.00 0.00 C ATOM 174 OE1 GLN A 12 -1.180 1.533 15.111 1.00 0.00 O ATOM 175 NE2 GLN A 12 -0.342 -0.434 15.823 1.00 0.00 N ATOM 0 H GLN A 12 -1.332 -0.452 9.745 1.00 0.00 H new ATOM 0 HA GLN A 12 1.123 0.022 11.319 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.352 0.701 12.282 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.236 -0.966 12.809 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.049 -0.445 13.784 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.809 1.237 13.355 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.249 -1.237 15.608 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.819 -0.379 16.723 1.00 0.00 H new ATOM 184 N VAL A 13 -0.143 -2.493 9.992 1.00 0.00 N ATOM 185 CA VAL A 13 -0.026 -3.919 9.737 1.00 0.00 C ATOM 186 C VAL A 13 0.679 -4.136 8.397 1.00 0.00 C ATOM 187 O VAL A 13 0.647 -3.267 7.526 1.00 0.00 O ATOM 188 CB VAL A 13 -1.406 -4.577 9.800 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.429 -5.706 10.832 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.493 -3.543 10.095 1.00 0.00 C ATOM 0 H VAL A 13 -0.616 -1.965 9.259 1.00 0.00 H new ATOM 0 HA VAL A 13 0.582 -4.396 10.506 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.614 -5.013 8.823 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.421 -6.156 10.856 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.693 -6.463 10.560 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.189 -5.304 11.816 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.464 -4.037 10.134 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.290 -3.065 11.053 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.501 -2.789 9.308 1.00 0.00 H new ATOM 200 N PRO A 14 1.315 -5.331 8.268 1.00 0.00 N ATOM 201 CA PRO A 14 2.027 -5.674 7.049 1.00 0.00 C ATOM 202 C PRO A 14 1.050 -6.033 5.927 1.00 0.00 C ATOM 203 O PRO A 14 -0.162 -5.906 6.090 1.00 0.00 O ATOM 204 CB PRO A 14 2.939 -6.825 7.435 1.00 0.00 C ATOM 205 CG PRO A 14 2.373 -7.390 8.728 1.00 0.00 C ATOM 206 CD PRO A 14 1.374 -6.384 9.277 1.00 0.00 C ATOM 0 HA PRO A 14 2.608 -4.841 6.653 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.961 -7.585 6.654 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.964 -6.481 7.575 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.888 -8.349 8.546 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.171 -7.568 9.449 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.396 -6.841 9.430 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.697 -5.991 10.241 1.00 0.00 H new ATOM 214 N CYS A 15 1.617 -6.475 4.813 1.00 0.00 N ATOM 215 CA CYS A 15 0.812 -6.856 3.665 1.00 0.00 C ATOM 216 C CYS A 15 0.765 -8.382 3.594 1.00 0.00 C ATOM 217 O CYS A 15 1.803 -9.035 3.500 1.00 0.00 O ATOM 218 CB CYS A 15 1.347 -6.240 2.370 1.00 0.00 C ATOM 219 SG CYS A 15 0.067 -5.823 1.131 1.00 0.00 S ATOM 0 H CYS A 15 2.623 -6.577 4.682 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.200 -6.469 3.784 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.902 -5.335 2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.056 -6.935 1.920 1.00 0.00 H new ATOM 224 N CYS A 16 -0.450 -8.908 3.643 1.00 0.00 N ATOM 225 CA CYS A 16 -0.645 -10.348 3.586 1.00 0.00 C ATOM 226 C CYS A 16 0.033 -10.874 2.320 1.00 0.00 C ATOM 227 O CYS A 16 0.494 -12.014 2.289 1.00 0.00 O ATOM 228 CB CYS A 16 -2.129 -10.719 3.635 1.00 0.00 C ATOM 229 SG CYS A 16 -2.692 -11.420 5.230 1.00 0.00 S ATOM 0 H CYS A 16 -1.309 -8.364 3.721 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.192 -10.815 4.460 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.719 -9.829 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.335 -11.440 2.844 1.00 0.00 H new ATOM 234 N ASP A 17 0.071 -10.020 1.309 1.00 0.00 N ATOM 235 CA ASP A 17 0.685 -10.385 0.044 1.00 0.00 C ATOM 236 C ASP A 17 2.199 -10.183 0.139 1.00 0.00 C ATOM 237 O ASP A 17 2.663 -9.111 0.526 1.00 0.00 O ATOM 238 CB ASP A 17 0.163 -9.509 -1.097 1.00 0.00 C ATOM 239 CG ASP A 17 -1.287 -9.775 -1.505 1.00 0.00 C ATOM 240 OD1 ASP A 17 -2.178 -9.199 -0.841 1.00 0.00 O ATOM 241 OD2 ASP A 17 -1.473 -10.549 -2.469 1.00 0.00 O ATOM 0 H ASP A 17 -0.314 -9.076 1.340 1.00 0.00 H new ATOM 0 HA ASP A 17 0.439 -11.427 -0.160 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.256 -8.463 -0.804 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.802 -9.654 -1.968 1.00 0.00 H new ATOM 246 N PRO A 18 2.946 -11.258 -0.228 1.00 0.00 N ATOM 247 CA PRO A 18 4.399 -11.209 -0.189 1.00 0.00 C ATOM 248 C PRO A 18 4.952 -10.382 -1.350 1.00 0.00 C ATOM 249 O PRO A 18 6.015 -9.774 -1.234 1.00 0.00 O ATOM 250 CB PRO A 18 4.843 -12.662 -0.229 1.00 0.00 C ATOM 251 CG PRO A 18 3.654 -13.447 -0.758 1.00 0.00 C ATOM 252 CD PRO A 18 2.432 -12.544 -0.692 1.00 0.00 C ATOM 0 HA PRO A 18 4.779 -10.715 0.705 1.00 0.00 H new ATOM 0 HB2 PRO A 18 5.712 -12.787 -0.875 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.130 -13.010 0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.835 -13.770 -1.783 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.496 -14.347 -0.164 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.955 -12.451 -1.668 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.683 -12.941 -0.007 1.00 0.00 H new ATOM 260 N ALA A 19 4.206 -10.385 -2.445 1.00 0.00 N ATOM 261 CA ALA A 19 4.608 -9.643 -3.627 1.00 0.00 C ATOM 262 C ALA A 19 3.979 -8.250 -3.588 1.00 0.00 C ATOM 263 O ALA A 19 3.649 -7.684 -4.630 1.00 0.00 O ATOM 264 CB ALA A 19 4.215 -10.426 -4.882 1.00 0.00 C ATOM 0 H ALA A 19 3.325 -10.890 -2.538 1.00 0.00 H new ATOM 0 HA ALA A 19 5.690 -9.515 -3.649 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.517 -9.868 -5.768 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.713 -11.396 -4.876 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.135 -10.572 -4.896 1.00 0.00 H new ATOM 270 N ALA A 20 3.830 -7.735 -2.376 1.00 0.00 N ATOM 271 CA ALA A 20 3.245 -6.418 -2.188 1.00 0.00 C ATOM 272 C ALA A 20 4.295 -5.480 -1.589 1.00 0.00 C ATOM 273 O ALA A 20 4.996 -5.848 -0.649 1.00 0.00 O ATOM 274 CB ALA A 20 1.998 -6.535 -1.310 1.00 0.00 C ATOM 0 H ALA A 20 4.104 -8.206 -1.514 1.00 0.00 H new ATOM 0 HA ALA A 20 2.933 -5.996 -3.143 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.559 -5.548 -1.169 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.272 -7.189 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.273 -6.952 -0.341 1.00 0.00 H new ATOM 280 N THR A 21 4.370 -4.287 -2.160 1.00 0.00 N ATOM 281 CA THR A 21 5.321 -3.293 -1.694 1.00 0.00 C ATOM 282 C THR A 21 4.601 -1.991 -1.335 1.00 0.00 C ATOM 283 O THR A 21 4.013 -1.345 -2.201 1.00 0.00 O ATOM 284 CB THR A 21 6.389 -3.118 -2.776 1.00 0.00 C ATOM 285 OG1 THR A 21 5.835 -3.764 -3.919 1.00 0.00 O ATOM 286 CG2 THR A 21 7.661 -3.915 -2.478 1.00 0.00 C ATOM 0 H THR A 21 3.787 -3.986 -2.941 1.00 0.00 H new ATOM 0 HA THR A 21 5.815 -3.617 -0.778 1.00 0.00 H new ATOM 0 HB THR A 21 6.637 -2.061 -2.873 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.462 -3.697 -4.669 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.386 -3.756 -3.276 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.085 -3.582 -1.531 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.419 -4.976 -2.414 1.00 0.00 H new ATOM 294 N CYS A 22 4.672 -1.646 -0.058 1.00 0.00 N ATOM 295 CA CYS A 22 4.035 -0.434 0.426 1.00 0.00 C ATOM 296 C CYS A 22 4.651 0.759 -0.307 1.00 0.00 C ATOM 297 O CYS A 22 5.528 1.436 0.230 1.00 0.00 O ATOM 298 CB CYS A 22 4.159 -0.298 1.945 1.00 0.00 C ATOM 299 SG CYS A 22 3.193 1.076 2.673 1.00 0.00 S ATOM 0 H CYS A 22 5.161 -2.185 0.656 1.00 0.00 H new ATOM 0 HA CYS A 22 2.966 -0.474 0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.840 -1.232 2.407 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.210 -0.159 2.199 1.00 0.00 H new ATOM 304 N TYR A 23 4.170 0.980 -1.521 1.00 0.00 N ATOM 305 CA TYR A 23 4.664 2.080 -2.333 1.00 0.00 C ATOM 306 C TYR A 23 3.608 3.178 -2.469 1.00 0.00 C ATOM 307 O TYR A 23 2.410 2.894 -2.487 1.00 0.00 O ATOM 308 CB TYR A 23 4.948 1.489 -3.715 1.00 0.00 C ATOM 309 CG TYR A 23 5.829 2.374 -4.601 1.00 0.00 C ATOM 310 CD1 TYR A 23 7.075 2.768 -4.159 1.00 0.00 C ATOM 311 CD2 TYR A 23 5.375 2.776 -5.840 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.902 3.602 -4.994 1.00 0.00 C ATOM 313 CE2 TYR A 23 6.202 3.609 -6.675 1.00 0.00 C ATOM 314 CZ TYR A 23 7.426 3.980 -6.210 1.00 0.00 C ATOM 315 OH TYR A 23 8.208 4.767 -6.997 1.00 0.00 O ATOM 0 H TYR A 23 3.443 0.417 -1.963 1.00 0.00 H new ATOM 0 HA TYR A 23 5.549 2.525 -1.878 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.431 0.520 -3.592 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.001 1.311 -4.224 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.430 2.452 -3.189 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.399 2.466 -6.184 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.879 3.920 -4.661 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.859 3.931 -7.647 1.00 0.00 H new ATOM 0 HH TYR A 23 8.014 4.582 -7.940 1.00 0.00 H new ATOM 325 N CYS A 24 4.088 4.410 -2.560 1.00 0.00 N ATOM 326 CA CYS A 24 3.201 5.552 -2.694 1.00 0.00 C ATOM 327 C CYS A 24 3.641 6.362 -3.914 1.00 0.00 C ATOM 328 O CYS A 24 4.829 6.633 -4.088 1.00 0.00 O ATOM 329 CB CYS A 24 3.176 6.401 -1.422 1.00 0.00 C ATOM 330 SG CYS A 24 3.803 5.557 0.077 1.00 0.00 S ATOM 0 H CYS A 24 5.081 4.642 -2.543 1.00 0.00 H new ATOM 0 HA CYS A 24 2.178 5.206 -2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.769 7.300 -1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.152 6.725 -1.238 1.00 0.00 H new ATOM 335 N ARG A 25 2.662 6.727 -4.729 1.00 0.00 N ATOM 336 CA ARG A 25 2.933 7.502 -5.927 1.00 0.00 C ATOM 337 C ARG A 25 3.456 8.890 -5.554 1.00 0.00 C ATOM 338 O ARG A 25 4.362 9.411 -6.204 1.00 0.00 O ATOM 339 CB ARG A 25 1.675 7.651 -6.784 1.00 0.00 C ATOM 340 CG ARG A 25 1.967 7.328 -8.249 1.00 0.00 C ATOM 341 CD ARG A 25 3.251 8.016 -8.718 1.00 0.00 C ATOM 342 NE ARG A 25 4.387 7.070 -8.654 1.00 0.00 N ATOM 343 CZ ARG A 25 5.543 7.238 -9.309 1.00 0.00 C ATOM 344 NH1 ARG A 25 5.725 8.316 -10.082 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.517 6.326 -9.192 1.00 0.00 N ATOM 0 H ARG A 25 1.679 6.500 -4.582 1.00 0.00 H new ATOM 0 HA ARG A 25 3.689 6.968 -6.503 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.896 6.987 -6.410 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.293 8.669 -6.702 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.061 6.249 -8.375 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.131 7.650 -8.870 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.127 8.379 -9.738 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.456 8.885 -8.093 1.00 0.00 H new ATOM 0 HE ARG A 25 4.283 6.237 -8.074 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.983 9.010 -10.172 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.606 8.443 -10.581 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.378 5.504 -8.604 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.398 6.453 -9.691 1.00 0.00 H new ATOM 359 N PHE A 26 2.865 9.450 -4.510 1.00 0.00 N ATOM 360 CA PHE A 26 3.260 10.768 -4.043 1.00 0.00 C ATOM 361 C PHE A 26 3.901 10.688 -2.656 1.00 0.00 C ATOM 362 O PHE A 26 4.274 9.609 -2.201 1.00 0.00 O ATOM 363 CB PHE A 26 1.987 11.612 -3.956 1.00 0.00 C ATOM 364 CG PHE A 26 2.041 12.906 -4.772 1.00 0.00 C ATOM 365 CD1 PHE A 26 3.205 13.602 -4.865 1.00 0.00 C ATOM 366 CD2 PHE A 26 0.925 13.357 -5.405 1.00 0.00 C ATOM 367 CE1 PHE A 26 3.256 14.803 -5.622 1.00 0.00 C ATOM 368 CE2 PHE A 26 0.975 14.557 -6.162 1.00 0.00 C ATOM 369 CZ PHE A 26 2.140 15.255 -6.255 1.00 0.00 C ATOM 0 H PHE A 26 2.115 9.015 -3.973 1.00 0.00 H new ATOM 0 HA PHE A 26 3.990 11.202 -4.727 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.143 11.014 -4.298 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.799 11.861 -2.912 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.091 13.242 -4.363 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.001 12.803 -5.332 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.180 15.357 -5.695 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.089 14.916 -6.664 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.178 16.168 -6.831 1.00 0.00 H new ATOM 379 N PHE A 27 4.007 11.847 -2.022 1.00 0.00 N ATOM 380 CA PHE A 27 4.596 11.923 -0.696 1.00 0.00 C ATOM 381 C PHE A 27 3.596 11.483 0.375 1.00 0.00 C ATOM 382 O PHE A 27 3.924 10.675 1.242 1.00 0.00 O ATOM 383 CB PHE A 27 4.970 13.387 -0.455 1.00 0.00 C ATOM 384 CG PHE A 27 5.997 13.592 0.660 1.00 0.00 C ATOM 385 CD1 PHE A 27 7.281 13.172 0.488 1.00 0.00 C ATOM 386 CD2 PHE A 27 5.628 14.193 1.823 1.00 0.00 C ATOM 387 CE1 PHE A 27 8.233 13.362 1.523 1.00 0.00 C ATOM 388 CE2 PHE A 27 6.582 14.382 2.858 1.00 0.00 C ATOM 389 CZ PHE A 27 7.864 13.963 2.686 1.00 0.00 C ATOM 0 H PHE A 27 3.695 12.741 -2.402 1.00 0.00 H new ATOM 0 HA PHE A 27 5.464 11.266 -0.637 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.365 13.807 -1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.067 13.946 -0.210 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.574 12.695 -0.435 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.610 14.526 1.959 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.251 13.029 1.387 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.289 14.859 3.782 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.589 14.107 3.473 1.00 0.00 H new ATOM 399 N ASN A 28 2.394 12.032 0.279 1.00 0.00 N ATOM 400 CA ASN A 28 1.345 11.707 1.227 1.00 0.00 C ATOM 401 C ASN A 28 -0.010 11.746 0.515 1.00 0.00 C ATOM 402 O ASN A 28 -0.782 12.687 0.695 1.00 0.00 O ATOM 403 CB ASN A 28 1.305 12.718 2.375 1.00 0.00 C ATOM 404 CG ASN A 28 0.854 12.052 3.677 1.00 0.00 C ATOM 405 OD1 ASN A 28 0.725 10.842 3.773 1.00 0.00 O ATOM 406 ND2 ASN A 28 0.624 12.905 4.670 1.00 0.00 N ATOM 0 H ASN A 28 2.124 12.701 -0.442 1.00 0.00 H new ATOM 0 HA ASN A 28 1.550 10.715 1.629 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.293 13.159 2.511 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.625 13.532 2.124 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.320 12.558 5.580 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.751 13.906 4.522 1.00 0.00 H new ATOM 413 N ALA A 29 -0.258 10.713 -0.276 1.00 0.00 N ATOM 414 CA ALA A 29 -1.505 10.618 -1.015 1.00 0.00 C ATOM 415 C ALA A 29 -1.795 9.149 -1.329 1.00 0.00 C ATOM 416 O ALA A 29 -2.369 8.436 -0.507 1.00 0.00 O ATOM 417 CB ALA A 29 -1.417 11.479 -2.277 1.00 0.00 C ATOM 0 H ALA A 29 0.384 9.934 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.335 10.998 -0.419 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.353 11.408 -2.832 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.239 12.517 -1.997 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.597 11.126 -2.902 1.00 0.00 H new ATOM 423 N PHE A 30 -1.387 8.741 -2.521 1.00 0.00 N ATOM 424 CA PHE A 30 -1.596 7.370 -2.954 1.00 0.00 C ATOM 425 C PHE A 30 -0.485 6.455 -2.436 1.00 0.00 C ATOM 426 O PHE A 30 0.671 6.589 -2.834 1.00 0.00 O ATOM 427 CB PHE A 30 -1.564 7.374 -4.485 1.00 0.00 C ATOM 428 CG PHE A 30 -2.935 7.577 -5.134 1.00 0.00 C ATOM 429 CD1 PHE A 30 -4.022 6.923 -4.646 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.064 8.411 -6.201 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.294 7.111 -5.249 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.336 8.599 -6.804 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.424 7.946 -6.316 1.00 0.00 C ATOM 0 H PHE A 30 -0.913 9.336 -3.201 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.545 6.999 -2.567 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.893 8.164 -4.822 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.145 6.430 -4.832 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.918 6.260 -3.800 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.200 8.930 -6.589 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.158 6.592 -4.861 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.439 9.261 -7.651 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.391 8.090 -6.775 1.00 0.00 H new ATOM 443 N CYS A 31 -0.874 5.544 -1.555 1.00 0.00 N ATOM 444 CA CYS A 31 0.074 4.607 -0.978 1.00 0.00 C ATOM 445 C CYS A 31 -0.650 3.284 -0.724 1.00 0.00 C ATOM 446 O CYS A 31 -1.598 3.232 0.058 1.00 0.00 O ATOM 447 CB CYS A 31 0.714 5.163 0.296 1.00 0.00 C ATOM 448 SG CYS A 31 2.330 4.422 0.730 1.00 0.00 S ATOM 0 H CYS A 31 -1.834 5.435 -1.227 1.00 0.00 H new ATOM 0 HA CYS A 31 0.895 4.441 -1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.843 6.239 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.026 5.011 1.127 1.00 0.00 H new ATOM 453 N TYR A 32 -0.175 2.247 -1.398 1.00 0.00 N ATOM 454 CA TYR A 32 -0.768 0.928 -1.255 1.00 0.00 C ATOM 455 C TYR A 32 0.291 -0.167 -1.404 1.00 0.00 C ATOM 456 O TYR A 32 1.488 0.109 -1.334 1.00 0.00 O ATOM 457 CB TYR A 32 -1.783 0.795 -2.391 1.00 0.00 C ATOM 458 CG TYR A 32 -1.675 1.890 -3.455 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.528 2.004 -4.214 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.723 2.765 -3.653 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.426 3.034 -5.214 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.621 3.796 -4.654 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.478 3.880 -5.385 1.00 0.00 C ATOM 464 OH TYR A 32 -1.379 4.854 -6.329 1.00 0.00 O ATOM 0 H TYR A 32 0.613 2.293 -2.044 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.225 0.818 -0.272 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.652 -0.176 -2.869 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.788 0.810 -1.970 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.293 1.320 -4.058 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.620 2.677 -3.058 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.466 3.133 -5.815 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.434 4.487 -4.820 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.129 5.478 -6.235 1.00 0.00 H new ATOM 474 N CYS A 33 -0.188 -1.386 -1.603 1.00 0.00 N ATOM 475 CA CYS A 33 0.703 -2.523 -1.762 1.00 0.00 C ATOM 476 C CYS A 33 0.878 -2.792 -3.258 1.00 0.00 C ATOM 477 O CYS A 33 -0.037 -3.290 -3.913 1.00 0.00 O ATOM 478 CB CYS A 33 0.184 -3.755 -1.016 1.00 0.00 C ATOM 479 SG CYS A 33 0.657 -3.839 0.749 1.00 0.00 S ATOM 0 H CYS A 33 -1.181 -1.611 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 33 1.673 -2.294 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.903 -3.774 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.552 -4.649 -1.519 1.00 0.00 H new ATOM 484 N ARG A 34 2.057 -2.450 -3.755 1.00 0.00 N ATOM 485 CA ARG A 34 2.362 -2.648 -5.161 1.00 0.00 C ATOM 486 C ARG A 34 3.679 -3.412 -5.316 1.00 0.00 C ATOM 487 O ARG A 34 3.794 -4.554 -4.874 1.00 0.00 O ATOM 488 CB ARG A 34 2.467 -1.311 -5.896 1.00 0.00 C ATOM 489 CG ARG A 34 1.708 -1.354 -7.223 1.00 0.00 C ATOM 490 CD ARG A 34 0.256 -0.902 -7.038 1.00 0.00 C ATOM 491 NE ARG A 34 -0.641 -1.737 -7.868 1.00 0.00 N ATOM 492 CZ ARG A 34 -1.192 -2.887 -7.454 1.00 0.00 C ATOM 493 NH1 ARG A 34 -0.938 -3.347 -6.222 1.00 0.00 N ATOM 494 NH2 ARG A 34 -1.995 -3.578 -8.275 1.00 0.00 N ATOM 0 H ARG A 34 2.813 -2.037 -3.209 1.00 0.00 H new ATOM 0 HA ARG A 34 1.548 -3.227 -5.598 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.066 -0.515 -5.269 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.515 -1.074 -6.080 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.203 -0.711 -7.951 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.729 -2.367 -7.626 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.028 -0.981 -5.988 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.154 0.146 -7.318 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.853 -1.418 -8.813 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.325 -2.822 -5.598 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.358 -4.222 -5.908 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.187 -3.229 -9.214 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.415 -4.453 -7.961 1.00 0.00 H new