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+ -136:sc= 1.1 (180deg=0.0686) USER MOD Single : A 5 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.6) USER MOD Single : A 7 SER OG : rot -110:sc= -2.25 USER MOD Single : A 11 GLN : amide:sc= -11.8! C(o=-12!,f=-10!) USER MOD Single : A 12 GLN : amide:sc= -0.0195 X(o=-0.019,f=-0.28) 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 -145:sc= 0.301 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.208 -8.181 8.083 1.00 0.00 N ATOM 2 CA CYS A 1 -2.317 -7.581 7.105 1.00 0.00 C ATOM 3 C CYS A 1 -3.167 -6.825 6.082 1.00 0.00 C ATOM 4 O CYS A 1 -4.386 -6.989 6.039 1.00 0.00 O ATOM 5 CB CYS A 1 -1.420 -8.626 6.440 1.00 0.00 C ATOM 6 SG CYS A 1 -2.081 -10.333 6.466 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.825 -8.033 9.038 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.147 -7.739 8.014 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.291 -9.201 7.898 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.643 -6.884 7.603 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.251 -8.333 5.404 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.449 -8.620 6.936 1.00 0.00 H new ATOM 11 N VAL A 2 -2.491 -6.012 5.283 1.00 0.00 N ATOM 12 CA VAL A 2 -3.168 -5.230 4.263 1.00 0.00 C ATOM 13 C VAL A 2 -3.022 -5.928 2.909 1.00 0.00 C ATOM 14 O VAL A 2 -2.025 -6.603 2.660 1.00 0.00 O ATOM 15 CB VAL A 2 -2.629 -3.798 4.257 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.061 -3.431 2.885 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.710 -2.803 4.688 1.00 0.00 C ATOM 0 H VAL A 2 -1.481 -5.878 5.322 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.234 -5.162 4.481 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.816 -3.743 4.981 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.685 -2.408 2.909 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.247 -4.111 2.634 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.846 -3.512 2.133 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.301 -1.793 4.675 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.554 -2.862 4.000 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.046 -3.045 5.696 1.00 0.00 H new ATOM 27 N ARG A 3 -4.031 -5.743 2.072 1.00 0.00 N ATOM 28 CA ARG A 3 -4.027 -6.347 0.751 1.00 0.00 C ATOM 29 C ARG A 3 -3.271 -5.458 -0.239 1.00 0.00 C ATOM 30 O ARG A 3 -2.975 -4.301 0.063 1.00 0.00 O ATOM 31 CB ARG A 3 -5.454 -6.566 0.241 1.00 0.00 C ATOM 32 CG ARG A 3 -5.883 -8.024 0.422 1.00 0.00 C ATOM 33 CD ARG A 3 -5.257 -8.916 -0.653 1.00 0.00 C ATOM 34 NE ARG A 3 -4.101 -9.650 -0.089 1.00 0.00 N ATOM 35 CZ ARG A 3 -3.702 -10.858 -0.511 1.00 0.00 C ATOM 36 NH1 ARG A 3 -4.362 -11.474 -1.501 1.00 0.00 N ATOM 37 NH2 ARG A 3 -2.643 -11.448 0.059 1.00 0.00 N ATOM 0 H ARG A 3 -4.857 -5.183 2.283 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.528 -7.313 0.831 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.141 -5.912 0.778 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.513 -6.294 -0.813 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.585 -8.375 1.410 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.969 -8.096 0.373 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.998 -9.621 -1.029 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.936 -8.309 -1.499 1.00 0.00 H new ATOM 0 HE ARG A 3 -3.576 -9.209 0.667 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.168 -11.024 -1.934 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -4.058 -12.393 -1.822 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -2.142 -10.978 0.813 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -2.338 -12.367 -0.261 1.00 0.00 H new ATOM 51 N LEU A 4 -2.979 -6.031 -1.396 1.00 0.00 N ATOM 52 CA LEU A 4 -2.263 -5.304 -2.431 1.00 0.00 C ATOM 53 C LEU A 4 -3.037 -4.032 -2.785 1.00 0.00 C ATOM 54 O LEU A 4 -2.480 -2.936 -2.762 1.00 0.00 O ATOM 55 CB LEU A 4 -1.988 -6.212 -3.631 1.00 0.00 C ATOM 56 CG LEU A 4 -0.561 -6.185 -4.181 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.016 -7.600 -4.278 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.503 -5.448 -5.521 1.00 0.00 C ATOM 0 H LEU A 4 -3.225 -6.990 -1.641 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.284 -4.990 -2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.227 -7.237 -3.348 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.671 -5.935 -4.434 1.00 0.00 H new ATOM 0 HG LEU A 4 0.064 -5.630 -3.482 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.031 -7.553 -4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.032 -8.055 -3.288 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.604 -8.201 -4.944 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.523 -5.443 -5.890 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.146 -5.953 -6.242 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.845 -4.422 -5.387 1.00 0.00 H new ATOM 70 N HIS A 5 -4.308 -4.222 -3.104 1.00 0.00 N ATOM 71 CA HIS A 5 -5.164 -3.104 -3.462 1.00 0.00 C ATOM 72 C HIS A 5 -5.726 -2.460 -2.193 1.00 0.00 C ATOM 73 O HIS A 5 -6.922 -2.185 -2.110 1.00 0.00 O ATOM 74 CB HIS A 5 -6.258 -3.548 -4.436 1.00 0.00 C ATOM 75 CG HIS A 5 -5.988 -3.176 -5.875 1.00 0.00 C ATOM 76 ND1 HIS A 5 -5.462 -1.952 -6.246 1.00 0.00 N ATOM 77 CD2 HIS A 5 -6.176 -3.881 -7.027 1.00 0.00 C ATOM 78 CE1 HIS A 5 -5.343 -1.931 -7.565 1.00 0.00 C ATOM 79 NE2 HIS A 5 -5.786 -3.128 -8.048 1.00 0.00 N ATOM 0 H HIS A 5 -4.766 -5.133 -3.122 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.579 -2.346 -3.983 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.374 -4.630 -4.367 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.205 -3.105 -4.129 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.575 -4.882 -7.097 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -4.962 -1.110 -8.155 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.813 -3.399 -9.031 1.00 0.00 H new ATOM 88 N GLU A 6 -4.837 -2.240 -1.236 1.00 0.00 N ATOM 89 CA GLU A 6 -5.228 -1.633 0.023 1.00 0.00 C ATOM 90 C GLU A 6 -4.161 -0.641 0.489 1.00 0.00 C ATOM 91 O GLU A 6 -3.110 -1.042 0.989 1.00 0.00 O ATOM 92 CB GLU A 6 -5.486 -2.701 1.089 1.00 0.00 C ATOM 93 CG GLU A 6 -6.785 -3.458 0.804 1.00 0.00 C ATOM 94 CD GLU A 6 -7.259 -4.218 2.044 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.383 -4.775 2.738 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.489 -4.225 2.268 1.00 0.00 O ATOM 0 H GLU A 6 -3.846 -2.472 -1.308 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.159 -1.088 -0.133 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.651 -3.401 1.117 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.542 -2.233 2.072 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.556 -2.757 0.486 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.630 -4.157 -0.018 1.00 0.00 H new ATOM 103 N SER A 7 -4.468 0.636 0.311 1.00 0.00 N ATOM 104 CA SER A 7 -3.548 1.689 0.706 1.00 0.00 C ATOM 105 C SER A 7 -2.912 1.349 2.055 1.00 0.00 C ATOM 106 O SER A 7 -3.539 0.710 2.899 1.00 0.00 O ATOM 107 CB SER A 7 -4.258 3.042 0.781 1.00 0.00 C ATOM 108 OG SER A 7 -3.800 3.826 1.879 1.00 0.00 O ATOM 0 H SER A 7 -5.341 0.965 -0.101 1.00 0.00 H new ATOM 0 HA SER A 7 -2.766 1.761 -0.050 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.095 3.589 -0.148 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.332 2.883 0.873 1.00 0.00 H new ATOM 0 HG SER A 7 -4.508 3.889 2.554 1.00 0.00 H new ATOM 114 N CYS A 8 -1.673 1.790 2.219 1.00 0.00 N ATOM 115 CA CYS A 8 -0.946 1.540 3.451 1.00 0.00 C ATOM 116 C CYS A 8 -0.647 2.886 4.114 1.00 0.00 C ATOM 117 O CYS A 8 0.016 2.938 5.149 1.00 0.00 O ATOM 118 CB CYS A 8 0.330 0.731 3.201 1.00 0.00 C ATOM 119 SG CYS A 8 0.902 0.719 1.463 1.00 0.00 S ATOM 0 H CYS A 8 -1.154 2.319 1.518 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.557 0.934 4.120 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.126 1.132 3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.160 -0.297 3.520 1.00 0.00 H new ATOM 124 N LEU A 9 -1.151 3.941 3.491 1.00 0.00 N ATOM 125 CA LEU A 9 -0.946 5.284 4.008 1.00 0.00 C ATOM 126 C LEU A 9 -1.572 5.391 5.401 1.00 0.00 C ATOM 127 O LEU A 9 -2.788 5.536 5.530 1.00 0.00 O ATOM 128 CB LEU A 9 -1.471 6.325 3.017 1.00 0.00 C ATOM 129 CG LEU A 9 -2.993 6.477 2.947 1.00 0.00 C ATOM 130 CD1 LEU A 9 -3.466 7.654 3.803 1.00 0.00 C ATOM 131 CD2 LEU A 9 -3.465 6.597 1.497 1.00 0.00 C ATOM 0 H LEU A 9 -1.701 3.893 2.633 1.00 0.00 H new ATOM 0 HA LEU A 9 0.118 5.491 4.119 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.041 7.293 3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.105 6.068 2.023 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.446 5.576 3.360 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.551 7.740 3.736 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.179 7.487 4.841 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.006 8.574 3.443 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.550 6.704 1.475 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.005 7.471 1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.177 5.702 0.945 1.00 0.00 H new ATOM 143 N GLY A 10 -0.714 5.315 6.407 1.00 0.00 N ATOM 144 CA GLY A 10 -1.166 5.400 7.785 1.00 0.00 C ATOM 145 C GLY A 10 -1.586 4.025 8.311 1.00 0.00 C ATOM 146 O GLY A 10 -2.444 3.928 9.186 1.00 0.00 O ATOM 0 H GLY A 10 0.293 5.195 6.295 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.368 5.804 8.409 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.006 6.092 7.854 1.00 0.00 H new ATOM 150 N GLN A 11 -0.959 2.998 7.754 1.00 0.00 N ATOM 151 CA GLN A 11 -1.257 1.634 8.157 1.00 0.00 C ATOM 152 C GLN A 11 -0.265 1.168 9.225 1.00 0.00 C ATOM 153 O GLN A 11 0.728 1.843 9.491 1.00 0.00 O ATOM 154 CB GLN A 11 -1.247 0.692 6.952 1.00 0.00 C ATOM 155 CG GLN A 11 -2.668 0.254 6.587 1.00 0.00 C ATOM 156 CD GLN A 11 -2.904 -1.209 6.968 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.893 -1.565 7.586 1.00 0.00 O ATOM 158 NE2 GLN A 11 -1.942 -2.035 6.565 1.00 0.00 N ATOM 0 H GLN A 11 -0.247 3.083 7.028 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.259 1.613 8.585 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.786 1.191 6.100 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.639 -0.184 7.176 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.391 0.888 7.099 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.830 0.386 5.517 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.140 -1.671 6.051 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.007 -3.032 6.770 1.00 0.00 H new ATOM 167 N GLN A 12 -0.569 0.016 9.806 1.00 0.00 N ATOM 168 CA GLN A 12 0.284 -0.549 10.838 1.00 0.00 C ATOM 169 C GLN A 12 0.535 -2.033 10.566 1.00 0.00 C ATOM 170 O GLN A 12 1.275 -2.687 11.300 1.00 0.00 O ATOM 171 CB GLN A 12 -0.324 -0.341 12.226 1.00 0.00 C ATOM 172 CG GLN A 12 0.639 0.418 13.140 1.00 0.00 C ATOM 173 CD GLN A 12 0.923 -0.374 14.417 1.00 0.00 C ATOM 174 OE1 GLN A 12 0.047 -0.988 15.006 1.00 0.00 O ATOM 175 NE2 GLN A 12 2.192 -0.329 14.813 1.00 0.00 N ATOM 0 H GLN A 12 -1.394 -0.541 9.582 1.00 0.00 H new ATOM 0 HA GLN A 12 1.242 -0.029 10.815 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.259 0.212 12.138 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.566 -1.307 12.669 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.573 0.609 12.611 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.214 1.388 13.397 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.876 0.203 14.275 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.481 -0.827 15.655 1.00 0.00 H new ATOM 184 N VAL A 13 -0.096 -2.523 9.508 1.00 0.00 N ATOM 185 CA VAL A 13 0.051 -3.917 9.130 1.00 0.00 C ATOM 186 C VAL A 13 0.792 -4.006 7.794 1.00 0.00 C ATOM 187 O VAL A 13 0.668 -3.117 6.951 1.00 0.00 O ATOM 188 CB VAL A 13 -1.319 -4.597 9.098 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.360 -5.795 10.051 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.433 -3.601 9.424 1.00 0.00 C ATOM 0 H VAL A 13 -0.710 -1.979 8.902 1.00 0.00 H new ATOM 0 HA VAL A 13 0.649 -4.451 9.869 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.485 -4.967 8.086 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.345 -6.260 10.009 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.603 -6.521 9.755 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.161 -5.458 11.068 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.396 -4.110 9.394 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.271 -3.187 10.419 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.426 -2.795 8.691 1.00 0.00 H new ATOM 200 N PRO A 14 1.567 -5.111 7.638 1.00 0.00 N ATOM 201 CA PRO A 14 2.328 -5.326 6.419 1.00 0.00 C ATOM 202 C PRO A 14 1.414 -5.762 5.271 1.00 0.00 C ATOM 203 O PRO A 14 0.191 -5.765 5.414 1.00 0.00 O ATOM 204 CB PRO A 14 3.365 -6.376 6.783 1.00 0.00 C ATOM 205 CG PRO A 14 2.855 -7.046 8.047 1.00 0.00 C ATOM 206 CD PRO A 14 1.738 -6.184 8.614 1.00 0.00 C ATOM 0 HA PRO A 14 2.810 -4.417 6.058 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.485 -7.101 5.978 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.341 -5.920 6.950 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.489 -8.049 7.826 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.660 -7.154 8.774 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.819 -6.757 8.738 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.002 -5.789 9.595 1.00 0.00 H new ATOM 214 N CYS A 15 2.041 -6.119 4.160 1.00 0.00 N ATOM 215 CA CYS A 15 1.300 -6.554 2.989 1.00 0.00 C ATOM 216 C CYS A 15 0.952 -8.034 3.165 1.00 0.00 C ATOM 217 O CYS A 15 1.838 -8.886 3.181 1.00 0.00 O ATOM 218 CB CYS A 15 2.081 -6.301 1.698 1.00 0.00 C ATOM 219 SG CYS A 15 2.445 -4.541 1.355 1.00 0.00 S ATOM 0 H CYS A 15 3.055 -6.116 4.046 1.00 0.00 H new ATOM 0 HA CYS A 15 0.382 -5.973 2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.022 -6.850 1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.515 -6.710 0.861 1.00 0.00 H new ATOM 224 N CYS A 16 -0.341 -8.294 3.290 1.00 0.00 N ATOM 225 CA CYS A 16 -0.817 -9.655 3.464 1.00 0.00 C ATOM 226 C CYS A 16 -0.172 -10.531 2.388 1.00 0.00 C ATOM 227 O CYS A 16 -0.007 -11.735 2.579 1.00 0.00 O ATOM 228 CB CYS A 16 -2.344 -9.730 3.419 1.00 0.00 C ATOM 229 SG CYS A 16 -3.109 -10.657 4.800 1.00 0.00 S ATOM 0 H CYS A 16 -1.074 -7.585 3.274 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.529 -10.020 4.450 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.743 -8.716 3.416 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.643 -10.194 2.479 1.00 0.00 H new ATOM 234 N ASP A 17 0.177 -9.892 1.281 1.00 0.00 N ATOM 235 CA ASP A 17 0.801 -10.597 0.174 1.00 0.00 C ATOM 236 C ASP A 17 2.322 -10.515 0.316 1.00 0.00 C ATOM 237 O ASP A 17 2.859 -9.476 0.697 1.00 0.00 O ATOM 238 CB ASP A 17 0.417 -9.969 -1.167 1.00 0.00 C ATOM 239 CG ASP A 17 -0.929 -10.424 -1.733 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.035 -11.631 -2.044 1.00 0.00 O ATOM 241 OD2 ASP A 17 -1.822 -9.557 -1.842 1.00 0.00 O ATOM 0 H ASP A 17 0.039 -8.893 1.127 1.00 0.00 H new ATOM 0 HA ASP A 17 0.459 -11.632 0.198 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.398 -8.885 -1.051 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.196 -10.198 -1.894 1.00 0.00 H new ATOM 246 N PRO A 18 2.992 -11.655 -0.006 1.00 0.00 N ATOM 247 CA PRO A 18 4.440 -11.722 0.081 1.00 0.00 C ATOM 248 C PRO A 18 5.095 -10.968 -1.077 1.00 0.00 C ATOM 249 O PRO A 18 6.160 -10.375 -0.914 1.00 0.00 O ATOM 250 CB PRO A 18 4.765 -13.206 0.084 1.00 0.00 C ATOM 251 CG PRO A 18 3.534 -13.905 -0.468 1.00 0.00 C ATOM 252 CD PRO A 18 2.389 -12.905 -0.461 1.00 0.00 C ATOM 0 HA PRO A 18 4.830 -11.241 0.978 1.00 0.00 H new ATOM 0 HB2 PRO A 18 5.641 -13.415 -0.530 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.992 -13.554 1.092 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.721 -14.265 -1.480 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.285 -14.775 0.139 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.952 -12.796 -1.454 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.588 -13.224 0.206 1.00 0.00 H new ATOM 260 N ALA A 19 4.431 -11.015 -2.223 1.00 0.00 N ATOM 261 CA ALA A 19 4.935 -10.343 -3.409 1.00 0.00 C ATOM 262 C ALA A 19 4.278 -8.967 -3.529 1.00 0.00 C ATOM 263 O ALA A 19 3.951 -8.525 -4.629 1.00 0.00 O ATOM 264 CB ALA A 19 4.683 -11.220 -4.637 1.00 0.00 C ATOM 0 H ALA A 19 3.548 -11.508 -2.355 1.00 0.00 H new ATOM 0 HA ALA A 19 6.011 -10.187 -3.335 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.061 -10.717 -5.527 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.196 -12.174 -4.514 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.613 -11.395 -4.746 1.00 0.00 H new ATOM 270 N ALA A 20 4.104 -8.329 -2.381 1.00 0.00 N ATOM 271 CA ALA A 20 3.491 -7.011 -2.344 1.00 0.00 C ATOM 272 C ALA A 20 4.441 -6.031 -1.651 1.00 0.00 C ATOM 273 O ALA A 20 5.033 -6.357 -0.623 1.00 0.00 O ATOM 274 CB ALA A 20 2.133 -7.099 -1.645 1.00 0.00 C ATOM 0 H ALA A 20 4.376 -8.699 -1.470 1.00 0.00 H new ATOM 0 HA ALA A 20 3.314 -6.641 -3.354 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.673 -6.111 -1.617 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.486 -7.785 -2.192 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.271 -7.464 -0.627 1.00 0.00 H new ATOM 280 N THR A 21 4.556 -4.850 -2.240 1.00 0.00 N ATOM 281 CA THR A 21 5.422 -3.821 -1.693 1.00 0.00 C ATOM 282 C THR A 21 4.664 -2.499 -1.561 1.00 0.00 C ATOM 283 O THR A 21 4.251 -1.914 -2.562 1.00 0.00 O ATOM 284 CB THR A 21 6.663 -3.724 -2.584 1.00 0.00 C ATOM 285 OG1 THR A 21 7.723 -4.185 -1.753 1.00 0.00 O ATOM 286 CG2 THR A 21 7.042 -2.277 -2.904 1.00 0.00 C ATOM 0 H THR A 21 4.063 -4.583 -3.092 1.00 0.00 H new ATOM 0 HA THR A 21 5.747 -4.074 -0.684 1.00 0.00 H new ATOM 0 HB THR A 21 6.487 -4.267 -3.513 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.566 -4.157 -2.252 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.928 -2.265 -3.538 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.217 -1.791 -3.424 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.252 -1.742 -1.978 1.00 0.00 H new ATOM 294 N CYS A 22 4.503 -2.067 -0.320 1.00 0.00 N ATOM 295 CA CYS A 22 3.803 -0.825 -0.044 1.00 0.00 C ATOM 296 C CYS A 22 4.458 0.289 -0.863 1.00 0.00 C ATOM 297 O CYS A 22 5.368 0.962 -0.383 1.00 0.00 O ATOM 298 CB CYS A 22 3.790 -0.503 1.451 1.00 0.00 C ATOM 299 SG CYS A 22 2.964 1.072 1.890 1.00 0.00 S ATOM 0 H CYS A 22 4.846 -2.556 0.507 1.00 0.00 H new ATOM 0 HA CYS A 22 2.757 -0.922 -0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.294 -1.317 1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.819 -0.470 1.810 1.00 0.00 H new ATOM 304 N TYR A 23 3.969 0.449 -2.084 1.00 0.00 N ATOM 305 CA TYR A 23 4.497 1.469 -2.972 1.00 0.00 C ATOM 306 C TYR A 23 3.581 2.694 -3.006 1.00 0.00 C ATOM 307 O TYR A 23 2.359 2.560 -2.986 1.00 0.00 O ATOM 308 CB TYR A 23 4.531 0.837 -4.366 1.00 0.00 C ATOM 309 CG TYR A 23 5.512 1.509 -5.330 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.843 1.631 -4.987 1.00 0.00 C ATOM 311 CD2 TYR A 23 5.065 1.994 -6.542 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.766 2.264 -5.893 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.987 2.627 -7.449 1.00 0.00 C ATOM 314 CZ TYR A 23 7.292 2.731 -7.079 1.00 0.00 C ATOM 315 OH TYR A 23 8.162 3.329 -7.937 1.00 0.00 O ATOM 0 H TYR A 23 3.213 -0.111 -2.478 1.00 0.00 H new ATOM 0 HA TYR A 23 5.480 1.798 -2.636 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.796 -0.216 -4.270 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.530 0.876 -4.796 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.193 1.251 -4.038 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.023 1.899 -6.810 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.810 2.366 -5.637 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.650 3.010 -8.401 1.00 0.00 H new ATOM 0 HH TYR A 23 7.683 3.612 -8.744 1.00 0.00 H new ATOM 325 N CYS A 24 4.208 3.860 -3.054 1.00 0.00 N ATOM 326 CA CYS A 24 3.465 5.109 -3.090 1.00 0.00 C ATOM 327 C CYS A 24 3.873 5.876 -4.349 1.00 0.00 C ATOM 328 O CYS A 24 4.270 5.274 -5.346 1.00 0.00 O ATOM 329 CB CYS A 24 3.687 5.936 -1.821 1.00 0.00 C ATOM 330 SG CYS A 24 4.097 4.957 -0.330 1.00 0.00 S ATOM 0 H CYS A 24 5.222 3.967 -3.069 1.00 0.00 H new ATOM 0 HA CYS A 24 2.396 4.898 -3.125 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.492 6.648 -2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.787 6.517 -1.621 1.00 0.00 H new ATOM 335 N ARG A 25 3.763 7.193 -4.262 1.00 0.00 N ATOM 336 CA ARG A 25 4.116 8.049 -5.382 1.00 0.00 C ATOM 337 C ARG A 25 4.318 9.489 -4.908 1.00 0.00 C ATOM 338 O ARG A 25 5.419 10.030 -5.005 1.00 0.00 O ATOM 339 CB ARG A 25 3.029 8.022 -6.459 1.00 0.00 C ATOM 340 CG ARG A 25 3.227 9.158 -7.465 1.00 0.00 C ATOM 341 CD ARG A 25 4.693 9.268 -7.889 1.00 0.00 C ATOM 342 NE ARG A 25 5.254 7.917 -8.123 1.00 0.00 N ATOM 343 CZ ARG A 25 6.280 7.663 -8.946 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.865 8.664 -9.618 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.723 6.407 -9.097 1.00 0.00 N ATOM 0 H ARG A 25 3.434 7.689 -3.433 1.00 0.00 H new ATOM 0 HA ARG A 25 5.045 7.670 -5.808 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.050 7.064 -6.978 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.048 8.111 -5.993 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.603 8.984 -8.342 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.901 10.100 -7.024 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.774 9.867 -8.796 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.266 9.780 -7.116 1.00 0.00 H new ATOM 0 HE ARG A 25 4.833 7.132 -7.627 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.529 9.620 -9.503 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.646 8.470 -10.244 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.279 5.645 -8.585 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.504 6.214 -9.724 1.00 0.00 H new ATOM 359 N PHE A 26 3.240 10.069 -4.403 1.00 0.00 N ATOM 360 CA PHE A 26 3.286 11.437 -3.912 1.00 0.00 C ATOM 361 C PHE A 26 3.809 11.486 -2.475 1.00 0.00 C ATOM 362 O PHE A 26 4.538 10.594 -2.045 1.00 0.00 O ATOM 363 CB PHE A 26 1.852 11.970 -3.939 1.00 0.00 C ATOM 364 CG PHE A 26 1.743 13.439 -4.352 1.00 0.00 C ATOM 365 CD1 PHE A 26 2.213 13.843 -5.562 1.00 0.00 C ATOM 366 CD2 PHE A 26 1.176 14.341 -3.507 1.00 0.00 C ATOM 367 CE1 PHE A 26 2.112 15.208 -5.943 1.00 0.00 C ATOM 368 CE2 PHE A 26 1.074 15.705 -3.888 1.00 0.00 C ATOM 369 CZ PHE A 26 1.544 16.110 -5.099 1.00 0.00 C ATOM 0 H PHE A 26 2.329 9.617 -4.323 1.00 0.00 H new ATOM 0 HA PHE A 26 3.954 12.034 -4.534 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.263 11.365 -4.628 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.411 11.847 -2.950 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.663 13.127 -6.233 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.803 14.020 -2.546 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.487 15.529 -6.904 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.623 16.421 -3.217 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.466 17.147 -5.390 1.00 0.00 H new ATOM 379 N PHE A 27 3.415 12.537 -1.772 1.00 0.00 N ATOM 380 CA PHE A 27 3.835 12.714 -0.392 1.00 0.00 C ATOM 381 C PHE A 27 3.047 11.793 0.544 1.00 0.00 C ATOM 382 O PHE A 27 3.619 10.903 1.170 1.00 0.00 O ATOM 383 CB PHE A 27 3.542 14.170 -0.019 1.00 0.00 C ATOM 384 CG PHE A 27 4.617 14.814 0.858 1.00 0.00 C ATOM 385 CD1 PHE A 27 4.749 14.439 2.160 1.00 0.00 C ATOM 386 CD2 PHE A 27 5.442 15.761 0.337 1.00 0.00 C ATOM 387 CE1 PHE A 27 5.745 15.038 2.974 1.00 0.00 C ATOM 388 CE2 PHE A 27 6.441 16.361 1.152 1.00 0.00 C ATOM 389 CZ PHE A 27 6.570 15.986 2.453 1.00 0.00 C ATOM 0 H PHE A 27 2.809 13.275 -2.132 1.00 0.00 H new ATOM 0 HA PHE A 27 4.893 12.472 -0.291 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.435 14.754 -0.933 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.586 14.216 0.503 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.095 13.685 2.574 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.339 16.058 -0.696 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.848 14.741 4.007 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.096 17.113 0.739 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.328 16.441 3.073 1.00 0.00 H new ATOM 399 N ASN A 28 1.747 12.040 0.607 1.00 0.00 N ATOM 400 CA ASN A 28 0.876 11.244 1.456 1.00 0.00 C ATOM 401 C ASN A 28 -0.510 11.154 0.814 1.00 0.00 C ATOM 402 O ASN A 28 -1.431 11.864 1.215 1.00 0.00 O ATOM 403 CB ASN A 28 0.716 11.884 2.836 1.00 0.00 C ATOM 404 CG ASN A 28 0.511 10.818 3.914 1.00 0.00 C ATOM 405 OD1 ASN A 28 -0.600 10.433 4.239 1.00 0.00 O ATOM 406 ND2 ASN A 28 1.642 10.364 4.448 1.00 0.00 N ATOM 0 H ASN A 28 1.276 12.779 0.085 1.00 0.00 H new ATOM 0 HA ASN A 28 1.324 10.256 1.566 1.00 0.00 H new ATOM 0 HB2 ASN A 28 1.600 12.478 3.070 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.134 12.566 2.828 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.612 9.650 5.176 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.539 10.730 4.129 1.00 0.00 H new ATOM 413 N ALA A 29 -0.615 10.276 -0.173 1.00 0.00 N ATOM 414 CA ALA A 29 -1.872 10.084 -0.873 1.00 0.00 C ATOM 415 C ALA A 29 -1.897 8.687 -1.497 1.00 0.00 C ATOM 416 O ALA A 29 -2.561 7.786 -0.986 1.00 0.00 O ATOM 417 CB ALA A 29 -2.051 11.190 -1.915 1.00 0.00 C ATOM 0 H ALA A 29 0.151 9.690 -0.504 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.710 10.150 -0.179 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.995 11.046 -2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.057 12.160 -1.418 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.229 11.153 -2.630 1.00 0.00 H new ATOM 423 N PHE A 30 -1.164 8.551 -2.592 1.00 0.00 N ATOM 424 CA PHE A 30 -1.092 7.279 -3.291 1.00 0.00 C ATOM 425 C PHE A 30 -0.039 6.365 -2.661 1.00 0.00 C ATOM 426 O PHE A 30 1.145 6.467 -2.978 1.00 0.00 O ATOM 427 CB PHE A 30 -0.689 7.583 -4.735 1.00 0.00 C ATOM 428 CG PHE A 30 -1.871 7.858 -5.668 1.00 0.00 C ATOM 429 CD1 PHE A 30 -2.977 7.069 -5.613 1.00 0.00 C ATOM 430 CD2 PHE A 30 -1.815 8.890 -6.550 1.00 0.00 C ATOM 431 CE1 PHE A 30 -4.074 7.324 -6.478 1.00 0.00 C ATOM 432 CE2 PHE A 30 -2.912 9.146 -7.416 1.00 0.00 C ATOM 433 CZ PHE A 30 -4.018 8.356 -7.361 1.00 0.00 C ATOM 0 H PHE A 30 -0.615 9.301 -3.013 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.055 6.770 -3.236 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.026 8.448 -4.742 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.119 6.741 -5.127 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.021 6.249 -4.912 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.936 9.516 -6.593 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.953 6.698 -6.434 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.868 9.967 -8.117 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.852 8.549 -8.019 1.00 0.00 H new ATOM 443 N CYS A 31 -0.508 5.494 -1.780 1.00 0.00 N ATOM 444 CA CYS A 31 0.378 4.565 -1.102 1.00 0.00 C ATOM 445 C CYS A 31 -0.408 3.288 -0.795 1.00 0.00 C ATOM 446 O CYS A 31 -1.319 3.299 0.031 1.00 0.00 O ATOM 447 CB CYS A 31 0.985 5.178 0.162 1.00 0.00 C ATOM 448 SG CYS A 31 2.563 4.424 0.701 1.00 0.00 S ATOM 0 H CYS A 31 -1.491 5.412 -1.520 1.00 0.00 H new ATOM 0 HA CYS A 31 1.221 4.326 -1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.147 6.242 -0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.262 5.092 0.973 1.00 0.00 H new ATOM 453 N TYR A 32 -0.026 2.217 -1.478 1.00 0.00 N ATOM 454 CA TYR A 32 -0.685 0.937 -1.289 1.00 0.00 C ATOM 455 C TYR A 32 0.300 -0.218 -1.479 1.00 0.00 C ATOM 456 O TYR A 32 1.469 0.002 -1.792 1.00 0.00 O ATOM 457 CB TYR A 32 -1.764 0.853 -2.370 1.00 0.00 C ATOM 458 CG TYR A 32 -1.560 1.829 -3.530 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.347 1.876 -4.187 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.589 2.662 -3.920 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.154 2.794 -5.278 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.396 3.581 -5.012 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.189 3.602 -5.637 1.00 0.00 C ATOM 464 OH TYR A 32 -1.008 4.470 -6.668 1.00 0.00 O ATOM 0 H TYR A 32 0.731 2.211 -2.162 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.096 0.862 -0.282 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.791 -0.163 -2.764 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.736 1.044 -1.915 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.458 1.223 -3.882 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.538 2.625 -3.407 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.790 2.841 -5.800 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.192 4.239 -5.327 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.500 5.298 -6.489 1.00 0.00 H new ATOM 474 N CYS A 33 -0.208 -1.426 -1.280 1.00 0.00 N ATOM 475 CA CYS A 33 0.613 -2.617 -1.426 1.00 0.00 C ATOM 476 C CYS A 33 0.656 -2.993 -2.908 1.00 0.00 C ATOM 477 O CYS A 33 -0.324 -3.497 -3.454 1.00 0.00 O ATOM 478 CB CYS A 33 0.098 -3.769 -0.559 1.00 0.00 C ATOM 479 SG CYS A 33 0.659 -3.732 1.181 1.00 0.00 S ATOM 0 H CYS A 33 -1.178 -1.606 -1.019 1.00 0.00 H new ATOM 0 HA CYS A 33 1.624 -2.410 -1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.992 -3.757 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.413 -4.711 -1.007 1.00 0.00 H new ATOM 484 N ARG A 34 1.803 -2.732 -3.518 1.00 0.00 N ATOM 485 CA ARG A 34 1.989 -3.037 -4.926 1.00 0.00 C ATOM 486 C ARG A 34 3.340 -3.717 -5.149 1.00 0.00 C ATOM 487 O ARG A 34 3.513 -4.888 -4.819 1.00 0.00 O ATOM 488 CB ARG A 34 1.916 -1.768 -5.777 1.00 0.00 C ATOM 489 CG ARG A 34 1.371 -2.075 -7.174 1.00 0.00 C ATOM 490 CD ARG A 34 2.470 -2.631 -8.081 1.00 0.00 C ATOM 491 NE ARG A 34 1.881 -3.542 -9.090 1.00 0.00 N ATOM 492 CZ ARG A 34 1.647 -4.844 -8.880 1.00 0.00 C ATOM 493 NH1 ARG A 34 1.950 -5.397 -7.698 1.00 0.00 N ATOM 494 NH2 ARG A 34 1.110 -5.594 -9.852 1.00 0.00 N ATOM 0 H ARG A 34 2.613 -2.312 -3.062 1.00 0.00 H new ATOM 0 HA ARG A 34 1.187 -3.711 -5.229 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.277 -1.033 -5.287 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.908 -1.323 -5.859 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.556 -2.795 -7.100 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.956 -1.168 -7.614 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.991 -1.813 -8.578 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.210 -3.165 -7.485 1.00 0.00 H new ATOM 0 HE ARG A 34 1.639 -3.153 -10.001 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.359 -4.827 -6.958 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.772 -6.389 -7.538 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.879 -5.173 -10.752 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.932 -6.585 -9.692 1.00 0.00 H new