USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 352 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 Set 1.1: A 2 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 16 ASN : amide:sc= 0 X(o=0,f=0.33) USER MOD Single : A 1 SER N :NH3+ -145:sc= 0.0104 (180deg=0) USER MOD Single : A 1 SER OG : rot 47:sc= 0.675 USER MOD Single : A 3 GLN : amide:sc= -0.0154 K(o=-0.015,f=-1) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 11 SER OG : rot 53:sc= 0.396 USER MOD Single : A 12 HIS : +bothHN:sc= -0.325! C(o=-0.33!,f=-7.7!) USER MOD Single : A 13 SER OG : rot 170:sc= -1.02 USER MOD Single : A 17 ASN :FLIP amide:sc= -0.144 F(o=-1.3,f=-0.14) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.378 X(o=-0.38,f=-0.35) USER MOD Single : A 30 TYR OH : rot 180:sc= -0.357 USER MOD Single : A 31 THR OG1 : rot -35:sc= 0.285 USER MOD Single : A 35 ASN : amide:sc= -2.64! C(o=-2.6!,f=-5.8!) USER MOD Single : A 36 ASN : amide:sc= -2.26 K(o=-2.3,f=-9.6!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot -118:sc= 0.855 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.009 -4.277 2.608 1.00 0.00 N ATOM 2 CA SER A 1 10.352 -4.752 1.372 1.00 0.00 C ATOM 3 C SER A 1 9.406 -5.915 1.672 1.00 0.00 C ATOM 4 O SER A 1 9.834 -7.063 1.782 1.00 0.00 O ATOM 5 CB SER A 1 11.413 -5.186 0.353 1.00 0.00 C ATOM 6 OG SER A 1 12.267 -6.182 0.896 1.00 0.00 O ATOM 0 H1 SER A 1 11.139 -3.246 2.558 1.00 0.00 H new ATOM 0 H2 SER A 1 10.415 -4.512 3.429 1.00 0.00 H new ATOM 0 H3 SER A 1 11.936 -4.738 2.708 1.00 0.00 H new ATOM 0 HA SER A 1 9.766 -3.933 0.955 1.00 0.00 H new ATOM 0 HB2 SER A 1 10.925 -5.570 -0.543 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.004 -4.322 0.049 1.00 0.00 H new ATOM 0 HG SER A 1 11.727 -6.870 1.339 1.00 0.00 H new ATOM 14 N TYR A 2 8.124 -5.606 1.842 1.00 0.00 N ATOM 15 CA TYR A 2 7.105 -6.637 1.999 1.00 0.00 C ATOM 16 C TYR A 2 7.073 -7.537 0.765 1.00 0.00 C ATOM 17 O TYR A 2 6.942 -8.757 0.875 1.00 0.00 O ATOM 18 CB TYR A 2 5.735 -5.985 2.216 1.00 0.00 C ATOM 19 CG TYR A 2 4.603 -6.965 2.439 1.00 0.00 C ATOM 20 CD1 TYR A 2 3.860 -7.455 1.370 1.00 0.00 C ATOM 21 CD2 TYR A 2 4.271 -7.395 3.717 1.00 0.00 C ATOM 22 CE1 TYR A 2 2.822 -8.341 1.570 1.00 0.00 C ATOM 23 CE2 TYR A 2 3.234 -8.283 3.925 1.00 0.00 C ATOM 24 CZ TYR A 2 2.512 -8.752 2.849 1.00 0.00 C ATOM 25 OH TYR A 2 1.477 -9.634 3.047 1.00 0.00 O ATOM 0 H TYR A 2 7.767 -4.651 1.874 1.00 0.00 H new ATOM 0 HA TYR A 2 7.348 -7.248 2.869 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.796 -5.318 3.076 1.00 0.00 H new ATOM 0 HB3 TYR A 2 5.499 -5.367 1.349 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.100 -7.136 0.366 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.834 -7.029 4.563 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.255 -8.711 0.729 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.990 -8.608 4.926 1.00 0.00 H new ATOM 0 HH TYR A 2 1.388 -9.824 4.004 1.00 0.00 H new ATOM 35 N GLN A 3 7.214 -6.922 -0.404 1.00 0.00 N ATOM 36 CA GLN A 3 7.165 -7.648 -1.662 1.00 0.00 C ATOM 37 C GLN A 3 7.916 -6.872 -2.748 1.00 0.00 C ATOM 38 O GLN A 3 7.308 -6.103 -3.500 1.00 0.00 O ATOM 39 CB GLN A 3 5.707 -7.868 -2.076 1.00 0.00 C ATOM 40 CG GLN A 3 5.525 -8.795 -3.268 1.00 0.00 C ATOM 41 CD GLN A 3 5.821 -10.245 -2.942 1.00 0.00 C ATOM 42 OE1 GLN A 3 5.656 -10.687 -1.805 1.00 0.00 O ATOM 43 NE2 GLN A 3 6.242 -10.996 -3.943 1.00 0.00 N ATOM 0 H GLN A 3 7.364 -5.918 -0.504 1.00 0.00 H new ATOM 0 HA GLN A 3 7.646 -8.618 -1.534 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.159 -8.276 -1.227 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.259 -6.902 -2.310 1.00 0.00 H new ATOM 0 HG2 GLN A 3 4.501 -8.712 -3.632 1.00 0.00 H new ATOM 0 HG3 GLN A 3 6.179 -8.470 -4.077 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.365 -10.588 -4.870 1.00 0.00 H new ATOM 0 HE22 GLN A 3 6.444 -11.984 -3.789 1.00 0.00 H new ATOM 52 N ARG A 4 9.241 -7.053 -2.782 1.00 0.00 N ATOM 53 CA ARG A 4 10.111 -6.465 -3.810 1.00 0.00 C ATOM 54 C ARG A 4 10.250 -4.944 -3.652 1.00 0.00 C ATOM 55 O ARG A 4 9.337 -4.261 -3.192 1.00 0.00 O ATOM 56 CB ARG A 4 9.586 -6.804 -5.211 1.00 0.00 C ATOM 57 CG ARG A 4 10.457 -6.293 -6.347 1.00 0.00 C ATOM 58 CD ARG A 4 9.752 -6.431 -7.687 1.00 0.00 C ATOM 59 NE ARG A 4 10.544 -5.896 -8.792 1.00 0.00 N ATOM 60 CZ ARG A 4 10.068 -5.710 -10.022 1.00 0.00 C ATOM 61 NH1 ARG A 4 8.823 -6.072 -10.318 1.00 0.00 N ATOM 62 NH2 ARG A 4 10.839 -5.177 -10.962 1.00 0.00 N ATOM 0 H ARG A 4 9.744 -7.614 -2.094 1.00 0.00 H new ATOM 0 HA ARG A 4 11.102 -6.899 -3.680 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.493 -7.886 -5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.585 -6.388 -5.321 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.710 -5.247 -6.172 1.00 0.00 H new ATOM 0 HG3 ARG A 4 11.395 -6.848 -6.368 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.537 -7.483 -7.874 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.794 -5.912 -7.646 1.00 0.00 H new ATOM 0 HE ARG A 4 11.517 -5.651 -8.611 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.231 -6.493 -9.602 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.461 -5.929 -11.261 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.798 -4.909 -10.743 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.472 -5.036 -11.903 1.00 0.00 H new ATOM 76 N ILE A 5 11.411 -4.429 -4.033 1.00 0.00 N ATOM 77 CA ILE A 5 11.654 -2.995 -4.067 1.00 0.00 C ATOM 78 C ILE A 5 11.410 -2.508 -5.487 1.00 0.00 C ATOM 79 O ILE A 5 12.240 -2.703 -6.376 1.00 0.00 O ATOM 80 CB ILE A 5 13.098 -2.644 -3.643 1.00 0.00 C ATOM 81 CG1 ILE A 5 13.434 -3.293 -2.297 1.00 0.00 C ATOM 82 CG2 ILE A 5 13.271 -1.131 -3.563 1.00 0.00 C ATOM 83 CD1 ILE A 5 14.861 -3.057 -1.843 1.00 0.00 C ATOM 0 H ILE A 5 12.209 -4.993 -4.326 1.00 0.00 H new ATOM 0 HA ILE A 5 10.981 -2.509 -3.361 1.00 0.00 H new ATOM 0 HB ILE A 5 13.785 -3.034 -4.394 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.753 -2.908 -1.538 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.258 -4.366 -2.368 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.293 -0.897 -3.263 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.069 -0.690 -4.539 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.575 -0.724 -2.829 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.023 -3.547 -0.883 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.550 -3.468 -2.581 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.037 -1.986 -1.738 1.00 0.00 H new ATOM 95 N ARG A 6 10.256 -1.904 -5.700 1.00 0.00 N ATOM 96 CA ARG A 6 9.781 -1.623 -7.037 1.00 0.00 C ATOM 97 C ARG A 6 10.411 -0.357 -7.605 1.00 0.00 C ATOM 98 O ARG A 6 11.282 -0.424 -8.470 1.00 0.00 O ATOM 99 CB ARG A 6 8.265 -1.491 -7.006 1.00 0.00 C ATOM 100 CG ARG A 6 7.584 -2.523 -6.128 1.00 0.00 C ATOM 101 CD ARG A 6 7.710 -3.901 -6.726 1.00 0.00 C ATOM 102 NE ARG A 6 6.930 -4.901 -6.005 1.00 0.00 N ATOM 103 CZ ARG A 6 5.989 -5.656 -6.574 1.00 0.00 C ATOM 104 NH1 ARG A 6 5.657 -5.474 -7.848 1.00 0.00 N ATOM 105 NH2 ARG A 6 5.367 -6.581 -5.866 1.00 0.00 N ATOM 0 H ARG A 6 9.628 -1.598 -4.957 1.00 0.00 H new ATOM 0 HA ARG A 6 10.071 -2.447 -7.689 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.003 -0.494 -6.651 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.880 -1.579 -8.022 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.029 -2.511 -5.133 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.531 -2.268 -6.009 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.384 -3.873 -7.766 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.759 -4.197 -6.729 1.00 0.00 H new ATOM 0 HE ARG A 6 7.115 -5.030 -5.010 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.123 -4.753 -8.398 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.936 -6.056 -8.275 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.606 -6.718 -4.884 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.647 -7.158 -6.301 1.00 0.00 H new ATOM 119 N SER A 7 9.971 0.790 -7.110 1.00 0.00 N ATOM 120 CA SER A 7 10.460 2.066 -7.601 1.00 0.00 C ATOM 121 C SER A 7 11.246 2.783 -6.513 1.00 0.00 C ATOM 122 O SER A 7 12.478 2.835 -6.551 1.00 0.00 O ATOM 123 CB SER A 7 9.288 2.932 -8.078 1.00 0.00 C ATOM 124 OG SER A 7 9.731 4.196 -8.543 1.00 0.00 O ATOM 0 H SER A 7 9.275 0.862 -6.368 1.00 0.00 H new ATOM 0 HA SER A 7 11.125 1.887 -8.446 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.754 2.416 -8.876 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.581 3.071 -7.260 1.00 0.00 H new ATOM 0 HG SER A 7 8.961 4.723 -8.841 1.00 0.00 H new ATOM 130 N ASP A 8 10.530 3.325 -5.537 1.00 0.00 N ATOM 131 CA ASP A 8 11.161 4.008 -4.418 1.00 0.00 C ATOM 132 C ASP A 8 11.641 2.999 -3.392 1.00 0.00 C ATOM 133 O ASP A 8 11.444 1.796 -3.567 1.00 0.00 O ATOM 134 CB ASP A 8 10.192 4.983 -3.747 1.00 0.00 C ATOM 135 CG ASP A 8 9.750 6.108 -4.658 1.00 0.00 C ATOM 136 OD1 ASP A 8 8.545 6.170 -4.987 1.00 0.00 O ATOM 137 OD2 ASP A 8 10.598 6.945 -5.039 1.00 0.00 O ATOM 0 H ASP A 8 9.511 3.304 -5.498 1.00 0.00 H new ATOM 0 HA ASP A 8 12.009 4.570 -4.809 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.314 4.435 -3.405 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.668 5.406 -2.862 1.00 0.00 H new ATOM 142 N HIS A 9 12.244 3.488 -2.320 1.00 0.00 N ATOM 143 CA HIS A 9 12.760 2.627 -1.277 1.00 0.00 C ATOM 144 C HIS A 9 11.661 1.751 -0.694 1.00 0.00 C ATOM 145 O HIS A 9 11.853 0.551 -0.497 1.00 0.00 O ATOM 146 CB HIS A 9 13.400 3.466 -0.176 1.00 0.00 C ATOM 147 CG HIS A 9 14.761 3.985 -0.523 1.00 0.00 C ATOM 148 ND1 HIS A 9 15.041 5.324 -0.668 1.00 0.00 N ATOM 149 CD2 HIS A 9 15.929 3.335 -0.737 1.00 0.00 C ATOM 150 CE1 HIS A 9 16.319 5.477 -0.954 1.00 0.00 C ATOM 151 NE2 HIS A 9 16.881 4.287 -1.002 1.00 0.00 N ATOM 0 H HIS A 9 12.387 4.484 -2.152 1.00 0.00 H new ATOM 0 HA HIS A 9 13.515 1.975 -1.717 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.747 4.309 0.051 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.471 2.865 0.731 1.00 0.00 H new ATOM 0 HD2 HIS A 9 16.083 2.266 -0.705 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.820 6.419 -1.121 1.00 0.00 H new ATOM 0 HE2 HIS A 9 17.864 4.103 -1.203 1.00 0.00 H new ATOM 160 N ASP A 10 10.499 2.342 -0.446 1.00 0.00 N ATOM 161 CA ASP A 10 9.416 1.606 0.192 1.00 0.00 C ATOM 162 C ASP A 10 8.157 1.577 -0.650 1.00 0.00 C ATOM 163 O ASP A 10 7.092 1.246 -0.145 1.00 0.00 O ATOM 164 CB ASP A 10 9.079 2.193 1.555 1.00 0.00 C ATOM 165 CG ASP A 10 9.304 1.192 2.670 1.00 0.00 C ATOM 166 OD1 ASP A 10 8.473 0.266 2.826 1.00 0.00 O ATOM 167 OD2 ASP A 10 10.320 1.315 3.389 1.00 0.00 O ATOM 0 H ASP A 10 10.284 3.313 -0.673 1.00 0.00 H new ATOM 0 HA ASP A 10 9.778 0.584 0.307 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.691 3.077 1.731 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.039 2.519 1.563 1.00 0.00 H new ATOM 172 N SER A 11 8.257 1.911 -1.921 1.00 0.00 N ATOM 173 CA SER A 11 7.095 1.823 -2.786 1.00 0.00 C ATOM 174 C SER A 11 6.992 0.407 -3.344 1.00 0.00 C ATOM 175 O SER A 11 7.645 0.059 -4.328 1.00 0.00 O ATOM 176 CB SER A 11 7.149 2.863 -3.904 1.00 0.00 C ATOM 177 OG SER A 11 5.940 2.885 -4.645 1.00 0.00 O ATOM 0 H SER A 11 9.111 2.239 -2.372 1.00 0.00 H new ATOM 0 HA SER A 11 6.201 2.041 -2.202 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.335 3.849 -3.478 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.983 2.641 -4.570 1.00 0.00 H new ATOM 0 HG SER A 11 5.183 2.998 -4.033 1.00 0.00 H new ATOM 183 N HIS A 12 6.199 -0.411 -2.666 1.00 0.00 N ATOM 184 CA HIS A 12 6.003 -1.807 -3.032 1.00 0.00 C ATOM 185 C HIS A 12 4.566 -2.205 -2.789 1.00 0.00 C ATOM 186 O HIS A 12 3.757 -1.390 -2.354 1.00 0.00 O ATOM 187 CB HIS A 12 6.918 -2.730 -2.215 1.00 0.00 C ATOM 188 CG HIS A 12 6.924 -2.457 -0.730 1.00 0.00 C ATOM 189 ND1 HIS A 12 6.006 -2.989 0.153 1.00 0.00 N ATOM 190 CD2 HIS A 12 7.752 -1.693 0.021 1.00 0.00 C ATOM 191 CE1 HIS A 12 6.276 -2.552 1.378 1.00 0.00 C ATOM 192 NE2 HIS A 12 7.330 -1.768 1.320 1.00 0.00 N ATOM 0 H HIS A 12 5.671 -0.123 -1.842 1.00 0.00 H new ATOM 0 HA HIS A 12 6.250 -1.912 -4.089 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.611 -3.763 -2.380 1.00 0.00 H new ATOM 0 HB3 HIS A 12 7.936 -2.636 -2.592 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.242 -3.618 -0.096 1.00 0.00 H new ATOM 0 HD2 HIS A 12 8.596 -1.125 -0.341 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.723 -2.799 2.272 1.00 0.00 H new ATOM 0 HE2 HIS A 12 7.762 -1.294 2.113 1.00 0.00 H new ATOM 201 N SER A 13 4.254 -3.455 -3.062 1.00 0.00 N ATOM 202 CA SER A 13 2.946 -3.983 -2.755 1.00 0.00 C ATOM 203 C SER A 13 2.896 -4.441 -1.307 1.00 0.00 C ATOM 204 O SER A 13 3.934 -4.694 -0.680 1.00 0.00 O ATOM 205 CB SER A 13 2.610 -5.143 -3.688 1.00 0.00 C ATOM 206 OG SER A 13 3.653 -6.099 -3.698 1.00 0.00 O ATOM 0 H SER A 13 4.891 -4.123 -3.496 1.00 0.00 H new ATOM 0 HA SER A 13 2.207 -3.195 -2.901 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.681 -5.615 -3.368 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.445 -4.767 -4.698 1.00 0.00 H new ATOM 0 HG SER A 13 3.354 -6.904 -4.170 1.00 0.00 H new ATOM 212 N CYS A 14 1.698 -4.513 -0.777 1.00 0.00 N ATOM 213 CA CYS A 14 1.474 -5.030 0.550 1.00 0.00 C ATOM 214 C CYS A 14 0.178 -5.824 0.559 1.00 0.00 C ATOM 215 O CYS A 14 -0.584 -5.774 -0.409 1.00 0.00 O ATOM 216 CB CYS A 14 1.424 -3.897 1.567 1.00 0.00 C ATOM 217 SG CYS A 14 0.190 -2.609 1.202 1.00 0.00 S ATOM 0 H CYS A 14 0.849 -4.213 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 14 2.299 -5.685 0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.212 -4.317 2.550 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.409 -3.433 1.624 1.00 0.00 H new ATOM 222 N ALA A 15 -0.050 -6.572 1.630 1.00 0.00 N ATOM 223 CA ALA A 15 -1.237 -7.418 1.765 1.00 0.00 C ATOM 224 C ALA A 15 -1.404 -8.383 0.590 1.00 0.00 C ATOM 225 O ALA A 15 -2.496 -8.887 0.348 1.00 0.00 O ATOM 226 CB ALA A 15 -2.488 -6.562 1.918 1.00 0.00 C ATOM 0 H ALA A 15 0.580 -6.612 2.431 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.096 -8.019 2.663 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.361 -7.208 2.017 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.395 -5.938 2.807 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.604 -5.927 1.040 1.00 0.00 H new ATOM 232 N ASN A 16 -0.309 -8.634 -0.129 1.00 0.00 N ATOM 233 CA ASN A 16 -0.329 -9.453 -1.336 1.00 0.00 C ATOM 234 C ASN A 16 -1.242 -8.837 -2.359 1.00 0.00 C ATOM 235 O ASN A 16 -2.395 -9.242 -2.513 1.00 0.00 O ATOM 236 CB ASN A 16 -0.715 -10.903 -1.035 1.00 0.00 C ATOM 237 CG ASN A 16 0.417 -11.677 -0.385 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.244 -12.278 -1.071 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.466 -11.672 0.936 1.00 0.00 N ATOM 0 H ASN A 16 0.615 -8.274 0.111 1.00 0.00 H new ATOM 0 HA ASN A 16 0.681 -9.481 -1.746 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.585 -10.916 -0.379 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.007 -11.399 -1.961 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.207 -12.178 1.421 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.237 -11.162 1.471 1.00 0.00 H new ATOM 246 N ASN A 17 -0.711 -7.799 -3.009 1.00 0.00 N ATOM 247 CA ASN A 17 -1.397 -7.096 -4.093 1.00 0.00 C ATOM 248 C ASN A 17 -2.445 -6.138 -3.554 1.00 0.00 C ATOM 249 O ASN A 17 -2.676 -5.064 -4.112 1.00 0.00 O ATOM 250 CB ASN A 17 -2.059 -8.096 -5.038 1.00 0.00 C ATOM 251 CG ASN A 17 -3.440 -7.635 -5.480 1.00 0.00 C ATOM 252 OD1 ASN A 17 -4.430 -7.898 -4.633 1.00 0.00 O flip ATOM 253 ND2 ASN A 17 -3.609 -7.033 -6.541 1.00 0.00 N flip ATOM 0 H ASN A 17 0.212 -7.421 -2.796 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.649 -6.520 -4.638 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.427 -8.239 -5.914 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.141 -9.063 -4.542 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.817 -6.855 -7.158 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.541 -6.712 -6.803 1.00 0.00 H new ATOM 260 N ARG A 18 -3.064 -6.546 -2.459 1.00 0.00 N ATOM 261 CA ARG A 18 -4.221 -5.870 -1.910 1.00 0.00 C ATOM 262 C ARG A 18 -3.870 -4.488 -1.407 1.00 0.00 C ATOM 263 O ARG A 18 -4.741 -3.762 -0.967 1.00 0.00 O ATOM 264 CB ARG A 18 -4.800 -6.696 -0.770 1.00 0.00 C ATOM 265 CG ARG A 18 -5.292 -8.055 -1.188 1.00 0.00 C ATOM 266 CD ARG A 18 -5.486 -8.935 0.024 1.00 0.00 C ATOM 267 NE ARG A 18 -5.462 -10.333 -0.343 1.00 0.00 N ATOM 268 CZ ARG A 18 -6.470 -11.186 -0.150 1.00 0.00 C ATOM 269 NH1 ARG A 18 -7.568 -10.794 0.487 1.00 0.00 N ATOM 270 NH2 ARG A 18 -6.375 -12.435 -0.588 1.00 0.00 N ATOM 0 H ARG A 18 -2.773 -7.364 -1.923 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.958 -5.762 -2.706 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.038 -6.818 0.000 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.625 -6.145 -0.318 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.232 -7.958 -1.731 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.577 -8.515 -1.870 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.702 -8.733 0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.436 -8.697 0.503 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.614 -10.693 -0.781 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.644 -9.837 0.831 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.335 -11.450 0.632 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.532 -12.743 -1.072 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.145 -13.087 -0.441 1.00 0.00 H new ATOM 284 N GLY A 19 -2.599 -4.148 -1.476 1.00 0.00 N ATOM 285 CA GLY A 19 -2.119 -2.884 -0.982 1.00 0.00 C ATOM 286 C GLY A 19 -0.921 -2.400 -1.773 1.00 0.00 C ATOM 287 O GLY A 19 -0.146 -3.214 -2.277 1.00 0.00 O ATOM 0 H GLY A 19 -1.874 -4.743 -1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.917 -2.143 -1.037 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.847 -2.982 0.069 1.00 0.00 H new ATOM 291 N TRP A 20 -0.773 -1.089 -1.910 1.00 0.00 N ATOM 292 CA TRP A 20 0.439 -0.527 -2.487 1.00 0.00 C ATOM 293 C TRP A 20 0.905 0.662 -1.672 1.00 0.00 C ATOM 294 O TRP A 20 0.105 1.480 -1.222 1.00 0.00 O ATOM 295 CB TRP A 20 0.255 -0.083 -3.937 1.00 0.00 C ATOM 296 CG TRP A 20 1.576 0.153 -4.606 1.00 0.00 C ATOM 297 CD1 TRP A 20 2.269 1.327 -4.665 1.00 0.00 C ATOM 298 CD2 TRP A 20 2.386 -0.821 -5.266 1.00 0.00 C ATOM 299 NE1 TRP A 20 3.445 1.150 -5.327 1.00 0.00 N ATOM 300 CE2 TRP A 20 3.545 -0.162 -5.709 1.00 0.00 C ATOM 301 CE3 TRP A 20 2.245 -2.186 -5.532 1.00 0.00 C ATOM 302 CZ2 TRP A 20 4.555 -0.821 -6.394 1.00 0.00 C ATOM 303 CZ3 TRP A 20 3.256 -2.838 -6.214 1.00 0.00 C ATOM 304 CH2 TRP A 20 4.395 -2.156 -6.637 1.00 0.00 C ATOM 0 H TRP A 20 -1.472 -0.400 -1.632 1.00 0.00 H new ATOM 0 HA TRP A 20 1.184 -1.322 -2.470 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.302 -0.843 -4.485 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.339 0.831 -3.967 1.00 0.00 H new ATOM 0 HD1 TRP A 20 1.932 2.264 -4.246 1.00 0.00 H new ATOM 0 HE1 TRP A 20 4.138 1.875 -5.509 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.363 -2.721 -5.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 5.439 -0.296 -6.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.161 -3.893 -6.422 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.167 -2.693 -7.168 1.00 0.00 H new ATOM 315 N CYS A 21 2.206 0.750 -1.503 1.00 0.00 N ATOM 316 CA CYS A 21 2.824 1.840 -0.779 1.00 0.00 C ATOM 317 C CYS A 21 2.922 3.082 -1.653 1.00 0.00 C ATOM 318 O CYS A 21 3.878 3.249 -2.416 1.00 0.00 O ATOM 319 CB CYS A 21 4.205 1.404 -0.333 1.00 0.00 C ATOM 320 SG CYS A 21 4.234 -0.243 0.436 1.00 0.00 S ATOM 0 H CYS A 21 2.868 0.064 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 21 2.214 2.090 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.873 1.406 -1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.596 2.134 0.376 1.00 0.00 H new ATOM 325 N ARG A 22 1.929 3.947 -1.541 1.00 0.00 N ATOM 326 CA ARG A 22 1.892 5.172 -2.323 1.00 0.00 C ATOM 327 C ARG A 22 1.911 6.378 -1.399 1.00 0.00 C ATOM 328 O ARG A 22 1.599 6.253 -0.212 1.00 0.00 O ATOM 329 CB ARG A 22 0.636 5.216 -3.194 1.00 0.00 C ATOM 330 CG ARG A 22 0.523 4.079 -4.187 1.00 0.00 C ATOM 331 CD ARG A 22 -0.680 4.242 -5.100 1.00 0.00 C ATOM 332 NE ARG A 22 -1.754 3.304 -4.788 1.00 0.00 N ATOM 333 CZ ARG A 22 -1.860 2.097 -5.343 1.00 0.00 C ATOM 334 NH1 ARG A 22 -0.996 1.714 -6.276 1.00 0.00 N ATOM 335 NH2 ARG A 22 -2.838 1.279 -4.979 1.00 0.00 N ATOM 0 H ARG A 22 1.134 3.823 -0.914 1.00 0.00 H new ATOM 0 HA ARG A 22 2.770 5.195 -2.969 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.241 5.205 -2.547 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.619 6.160 -3.738 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.431 4.030 -4.788 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.445 3.134 -3.650 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.058 5.261 -5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.368 4.100 -6.135 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.461 3.587 -4.109 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.249 2.344 -6.569 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.079 0.790 -6.699 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.512 1.573 -4.272 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.916 0.356 -5.406 1.00 0.00 H new ATOM 349 N PRO A 23 2.294 7.557 -1.912 1.00 0.00 N ATOM 350 CA PRO A 23 2.264 8.785 -1.125 1.00 0.00 C ATOM 351 C PRO A 23 0.837 9.214 -0.830 1.00 0.00 C ATOM 352 O PRO A 23 0.467 9.458 0.316 1.00 0.00 O ATOM 353 CB PRO A 23 2.930 9.832 -2.028 1.00 0.00 C ATOM 354 CG PRO A 23 3.555 9.076 -3.153 1.00 0.00 C ATOM 355 CD PRO A 23 2.797 7.785 -3.276 1.00 0.00 C ATOM 0 HA PRO A 23 2.763 8.659 -0.164 1.00 0.00 H new ATOM 0 HB2 PRO A 23 2.197 10.548 -2.400 1.00 0.00 H new ATOM 0 HB3 PRO A 23 3.680 10.400 -1.477 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.501 9.647 -4.080 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.610 8.888 -2.955 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.983 7.863 -3.997 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.441 6.971 -3.609 1.00 0.00 H new ATOM 363 N THR A 24 0.037 9.297 -1.881 1.00 0.00 N ATOM 364 CA THR A 24 -1.330 9.754 -1.773 1.00 0.00 C ATOM 365 C THR A 24 -2.267 8.785 -2.487 1.00 0.00 C ATOM 366 O THR A 24 -2.153 8.573 -3.695 1.00 0.00 O ATOM 367 CB THR A 24 -1.475 11.163 -2.373 1.00 0.00 C ATOM 368 OG1 THR A 24 -0.418 12.009 -1.890 1.00 0.00 O ATOM 369 CG2 THR A 24 -2.815 11.774 -2.005 1.00 0.00 C ATOM 0 H THR A 24 0.321 9.049 -2.829 1.00 0.00 H new ATOM 0 HA THR A 24 -1.598 9.794 -0.717 1.00 0.00 H new ATOM 0 HB THR A 24 -1.415 11.079 -3.458 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.514 12.905 -2.276 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.893 12.770 -2.441 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.619 11.146 -2.389 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.897 11.846 -0.920 1.00 0.00 H new ATOM 377 N CYS A 25 -3.177 8.194 -1.726 1.00 0.00 N ATOM 378 CA CYS A 25 -4.096 7.187 -2.244 1.00 0.00 C ATOM 379 C CYS A 25 -5.051 7.786 -3.266 1.00 0.00 C ATOM 380 O CYS A 25 -5.416 8.961 -3.177 1.00 0.00 O ATOM 381 CB CYS A 25 -4.884 6.581 -1.083 1.00 0.00 C ATOM 382 SG CYS A 25 -3.826 5.960 0.269 1.00 0.00 S ATOM 0 H CYS A 25 -3.300 8.397 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.517 6.411 -2.744 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.565 7.333 -0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.498 5.762 -1.459 1.00 0.00 H new ATOM 387 N PHE A 26 -5.446 6.975 -4.235 1.00 0.00 N ATOM 388 CA PHE A 26 -6.330 7.418 -5.304 1.00 0.00 C ATOM 389 C PHE A 26 -7.791 7.184 -4.925 1.00 0.00 C ATOM 390 O PHE A 26 -8.083 6.516 -3.933 1.00 0.00 O ATOM 391 CB PHE A 26 -5.986 6.678 -6.594 1.00 0.00 C ATOM 392 CG PHE A 26 -4.604 6.968 -7.104 1.00 0.00 C ATOM 393 CD1 PHE A 26 -3.568 6.073 -6.895 1.00 0.00 C ATOM 394 CD2 PHE A 26 -4.340 8.139 -7.792 1.00 0.00 C ATOM 395 CE1 PHE A 26 -2.297 6.341 -7.365 1.00 0.00 C ATOM 396 CE2 PHE A 26 -3.071 8.413 -8.264 1.00 0.00 C ATOM 397 CZ PHE A 26 -2.048 7.513 -8.050 1.00 0.00 C ATOM 0 H PHE A 26 -5.165 5.997 -4.304 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.189 8.488 -5.460 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.084 5.606 -6.425 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.711 6.947 -7.362 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.756 5.155 -6.358 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.137 8.848 -7.962 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.498 5.634 -7.196 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.880 9.331 -8.800 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.055 7.725 -8.417 1.00 0.00 H new ATOM 407 N SER A 27 -8.705 7.713 -5.737 1.00 0.00 N ATOM 408 CA SER A 27 -10.135 7.684 -5.425 1.00 0.00 C ATOM 409 C SER A 27 -10.766 6.334 -5.767 1.00 0.00 C ATOM 410 O SER A 27 -11.857 6.261 -6.335 1.00 0.00 O ATOM 411 CB SER A 27 -10.851 8.811 -6.168 1.00 0.00 C ATOM 412 OG SER A 27 -10.288 10.071 -5.834 1.00 0.00 O ATOM 0 H SER A 27 -8.480 8.169 -6.621 1.00 0.00 H new ATOM 0 HA SER A 27 -10.246 7.830 -4.351 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.778 8.648 -7.243 1.00 0.00 H new ATOM 0 HB3 SER A 27 -11.911 8.803 -5.916 1.00 0.00 H new ATOM 0 HG SER A 27 -10.759 10.779 -6.321 1.00 0.00 H new ATOM 418 N HIS A 28 -10.063 5.278 -5.406 1.00 0.00 N ATOM 419 CA HIS A 28 -10.544 3.915 -5.570 1.00 0.00 C ATOM 420 C HIS A 28 -9.766 3.012 -4.627 1.00 0.00 C ATOM 421 O HIS A 28 -9.628 1.807 -4.854 1.00 0.00 O ATOM 422 CB HIS A 28 -10.406 3.439 -7.029 1.00 0.00 C ATOM 423 CG HIS A 28 -9.006 3.472 -7.575 1.00 0.00 C ATOM 424 ND1 HIS A 28 -8.331 2.342 -7.981 1.00 0.00 N ATOM 425 CD2 HIS A 28 -8.168 4.507 -7.813 1.00 0.00 C ATOM 426 CE1 HIS A 28 -7.142 2.681 -8.440 1.00 0.00 C ATOM 427 NE2 HIS A 28 -7.017 3.990 -8.352 1.00 0.00 N ATOM 0 H HIS A 28 -9.135 5.340 -4.987 1.00 0.00 H new ATOM 0 HA HIS A 28 -11.606 3.876 -5.327 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.785 2.419 -7.101 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -11.041 4.060 -7.660 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.368 5.550 -7.615 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -6.396 2.000 -8.823 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -6.200 4.530 -8.637 1.00 0.00 H new ATOM 436 N GLU A 29 -9.264 3.621 -3.558 1.00 0.00 N ATOM 437 CA GLU A 29 -8.376 2.952 -2.622 1.00 0.00 C ATOM 438 C GLU A 29 -8.655 3.423 -1.202 1.00 0.00 C ATOM 439 O GLU A 29 -9.501 4.290 -0.980 1.00 0.00 O ATOM 440 CB GLU A 29 -6.919 3.254 -2.977 1.00 0.00 C ATOM 441 CG GLU A 29 -6.564 2.903 -4.410 1.00 0.00 C ATOM 442 CD GLU A 29 -5.227 3.455 -4.851 1.00 0.00 C ATOM 443 OE1 GLU A 29 -4.796 3.115 -5.972 1.00 0.00 O ATOM 444 OE2 GLU A 29 -4.605 4.225 -4.088 1.00 0.00 O ATOM 0 H GLU A 29 -9.463 4.592 -3.319 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.552 1.878 -2.685 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.724 4.314 -2.811 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.266 2.700 -2.302 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.554 1.818 -4.519 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.342 3.283 -5.072 1.00 0.00 H new ATOM 451 N TYR A 30 -7.942 2.846 -0.251 1.00 0.00 N ATOM 452 CA TYR A 30 -8.051 3.244 1.141 1.00 0.00 C ATOM 453 C TYR A 30 -6.731 2.987 1.858 1.00 0.00 C ATOM 454 O TYR A 30 -5.936 2.153 1.427 1.00 0.00 O ATOM 455 CB TYR A 30 -9.192 2.483 1.825 1.00 0.00 C ATOM 456 CG TYR A 30 -8.985 0.986 1.904 1.00 0.00 C ATOM 457 CD1 TYR A 30 -8.334 0.422 2.992 1.00 0.00 C ATOM 458 CD2 TYR A 30 -9.453 0.138 0.902 1.00 0.00 C ATOM 459 CE1 TYR A 30 -8.157 -0.936 3.089 1.00 0.00 C ATOM 460 CE2 TYR A 30 -9.276 -1.232 0.987 1.00 0.00 C ATOM 461 CZ TYR A 30 -8.628 -1.760 2.089 1.00 0.00 C ATOM 462 OH TYR A 30 -8.457 -3.116 2.203 1.00 0.00 O ATOM 0 H TYR A 30 -7.275 2.093 -0.420 1.00 0.00 H new ATOM 0 HA TYR A 30 -8.274 4.310 1.189 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -9.319 2.874 2.835 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -10.119 2.682 1.287 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -7.960 1.063 3.777 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -9.962 0.556 0.046 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.651 -1.357 3.945 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -9.639 -1.880 0.203 1.00 0.00 H new ATOM 0 HH TYR A 30 -8.843 -3.561 1.420 1.00 0.00 H new ATOM 472 N THR A 31 -6.496 3.707 2.942 1.00 0.00 N ATOM 473 CA THR A 31 -5.255 3.574 3.688 1.00 0.00 C ATOM 474 C THR A 31 -5.314 2.413 4.676 1.00 0.00 C ATOM 475 O THR A 31 -6.045 2.460 5.667 1.00 0.00 O ATOM 476 CB THR A 31 -4.926 4.869 4.452 1.00 0.00 C ATOM 477 OG1 THR A 31 -4.899 5.976 3.540 1.00 0.00 O ATOM 478 CG2 THR A 31 -3.585 4.759 5.163 1.00 0.00 C ATOM 0 H THR A 31 -7.149 4.390 3.326 1.00 0.00 H new ATOM 0 HA THR A 31 -4.470 3.375 2.958 1.00 0.00 H new ATOM 0 HB THR A 31 -5.700 5.029 5.202 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.543 5.680 2.676 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.378 5.688 5.695 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.617 3.933 5.874 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.799 4.577 4.430 1.00 0.00 H new ATOM 486 N ASP A 32 -4.554 1.371 4.388 1.00 0.00 N ATOM 487 CA ASP A 32 -4.390 0.267 5.315 1.00 0.00 C ATOM 488 C ASP A 32 -3.247 0.579 6.256 1.00 0.00 C ATOM 489 O ASP A 32 -2.091 0.662 5.830 1.00 0.00 O ATOM 490 CB ASP A 32 -4.095 -1.028 4.573 1.00 0.00 C ATOM 491 CG ASP A 32 -4.065 -2.239 5.486 1.00 0.00 C ATOM 492 OD1 ASP A 32 -5.142 -2.675 5.943 1.00 0.00 O ATOM 493 OD2 ASP A 32 -2.971 -2.775 5.735 1.00 0.00 O ATOM 0 H ASP A 32 -4.038 1.267 3.514 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.317 0.139 5.874 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.851 -1.179 3.802 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.135 -0.939 4.065 1.00 0.00 H new ATOM 498 N TRP A 33 -3.571 0.753 7.526 1.00 0.00 N ATOM 499 CA TRP A 33 -2.592 1.161 8.510 1.00 0.00 C ATOM 500 C TRP A 33 -1.755 -0.021 8.983 1.00 0.00 C ATOM 501 O TRP A 33 -0.683 0.150 9.569 1.00 0.00 O ATOM 502 CB TRP A 33 -3.295 1.860 9.666 1.00 0.00 C ATOM 503 CG TRP A 33 -3.759 3.226 9.264 1.00 0.00 C ATOM 504 CD1 TRP A 33 -5.021 3.610 8.911 1.00 0.00 C ATOM 505 CD2 TRP A 33 -2.935 4.382 9.117 1.00 0.00 C ATOM 506 NE1 TRP A 33 -5.032 4.941 8.575 1.00 0.00 N ATOM 507 CE2 TRP A 33 -3.761 5.437 8.692 1.00 0.00 C ATOM 508 CE3 TRP A 33 -1.576 4.624 9.314 1.00 0.00 C ATOM 509 CZ2 TRP A 33 -3.268 6.717 8.454 1.00 0.00 C ATOM 510 CZ3 TRP A 33 -1.087 5.894 9.074 1.00 0.00 C ATOM 511 CH2 TRP A 33 -1.930 6.925 8.648 1.00 0.00 C ATOM 0 H TRP A 33 -4.511 0.616 7.898 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.899 1.866 8.052 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -4.147 1.264 9.992 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -2.617 1.938 10.516 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -5.884 2.961 8.898 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.853 5.473 8.286 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -0.919 3.835 9.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.918 7.516 8.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.035 6.094 9.218 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.516 7.906 8.468 1.00 0.00 H new ATOM 522 N PHE A 34 -2.239 -1.215 8.690 1.00 0.00 N ATOM 523 CA PHE A 34 -1.510 -2.435 8.996 1.00 0.00 C ATOM 524 C PHE A 34 -0.288 -2.543 8.091 1.00 0.00 C ATOM 525 O PHE A 34 0.865 -2.589 8.540 1.00 0.00 O ATOM 526 CB PHE A 34 -2.424 -3.643 8.784 1.00 0.00 C ATOM 527 CG PHE A 34 -1.815 -4.953 9.192 1.00 0.00 C ATOM 528 CD1 PHE A 34 -1.285 -5.810 8.242 1.00 0.00 C ATOM 529 CD2 PHE A 34 -1.782 -5.326 10.523 1.00 0.00 C ATOM 530 CE1 PHE A 34 -0.731 -7.019 8.615 1.00 0.00 C ATOM 531 CE2 PHE A 34 -1.228 -6.533 10.903 1.00 0.00 C ATOM 532 CZ PHE A 34 -0.703 -7.381 9.947 1.00 0.00 C ATOM 0 H PHE A 34 -3.140 -1.367 8.237 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.182 -2.411 10.035 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -3.345 -3.492 9.348 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -2.700 -3.696 7.731 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -1.305 -5.530 7.199 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -2.194 -4.667 11.273 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -0.320 -7.680 7.866 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -1.205 -6.813 11.946 1.00 0.00 H new ATOM 0 HZ PHE A 34 -0.271 -8.326 10.241 1.00 0.00 H new ATOM 542 N ASN A 35 -0.543 -2.561 6.801 1.00 0.00 N ATOM 543 CA ASN A 35 0.525 -2.618 5.832 1.00 0.00 C ATOM 544 C ASN A 35 1.205 -1.263 5.711 1.00 0.00 C ATOM 545 O ASN A 35 2.220 -1.129 5.044 1.00 0.00 O ATOM 546 CB ASN A 35 0.005 -3.098 4.487 1.00 0.00 C ATOM 547 CG ASN A 35 -0.284 -4.585 4.469 1.00 0.00 C ATOM 548 OD1 ASN A 35 0.597 -5.403 4.198 1.00 0.00 O ATOM 549 ND2 ASN A 35 -1.524 -4.941 4.736 1.00 0.00 N ATOM 0 H ASN A 35 -1.481 -2.537 6.401 1.00 0.00 H new ATOM 0 HA ASN A 35 1.268 -3.337 6.175 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.905 -2.552 4.238 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.738 -2.865 3.715 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -1.786 -5.927 4.723 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.222 -4.231 4.956 1.00 0.00 H new ATOM 556 N ASN A 36 0.649 -0.250 6.366 1.00 0.00 N ATOM 557 CA ASN A 36 1.369 1.008 6.527 1.00 0.00 C ATOM 558 C ASN A 36 2.659 0.748 7.278 1.00 0.00 C ATOM 559 O ASN A 36 3.687 1.367 7.019 1.00 0.00 O ATOM 560 CB ASN A 36 0.572 2.041 7.317 1.00 0.00 C ATOM 561 CG ASN A 36 -0.014 3.129 6.445 1.00 0.00 C ATOM 562 OD1 ASN A 36 -0.648 2.857 5.437 1.00 0.00 O ATOM 563 ND2 ASN A 36 0.227 4.374 6.812 1.00 0.00 N ATOM 0 H ASN A 36 -0.280 -0.272 6.787 1.00 0.00 H new ATOM 0 HA ASN A 36 1.551 1.403 5.528 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.234 1.538 7.852 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.219 2.494 8.068 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.120 5.149 6.247 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.761 4.561 7.661 1.00 0.00 H new ATOM 570 N ASP A 37 2.577 -0.174 8.229 1.00 0.00 N ATOM 571 CA ASP A 37 3.724 -0.561 9.032 1.00 0.00 C ATOM 572 C ASP A 37 4.817 -1.159 8.159 1.00 0.00 C ATOM 573 O ASP A 37 5.999 -0.869 8.355 1.00 0.00 O ATOM 574 CB ASP A 37 3.303 -1.558 10.105 1.00 0.00 C ATOM 575 CG ASP A 37 4.448 -1.966 11.014 1.00 0.00 C ATOM 576 OD1 ASP A 37 4.620 -1.338 12.079 1.00 0.00 O ATOM 577 OD2 ASP A 37 5.178 -2.920 10.675 1.00 0.00 O ATOM 0 H ASP A 37 1.717 -0.671 8.463 1.00 0.00 H new ATOM 0 HA ASP A 37 4.121 0.332 9.515 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.506 -1.121 10.707 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.891 -2.447 9.627 1.00 0.00 H new ATOM 582 N VAL A 38 4.425 -1.988 7.189 1.00 0.00 N ATOM 583 CA VAL A 38 5.406 -2.565 6.262 1.00 0.00 C ATOM 584 C VAL A 38 5.941 -1.477 5.335 1.00 0.00 C ATOM 585 O VAL A 38 7.129 -1.440 5.013 1.00 0.00 O ATOM 586 CB VAL A 38 4.847 -3.754 5.420 1.00 0.00 C ATOM 587 CG1 VAL A 38 4.078 -4.726 6.299 1.00 0.00 C ATOM 588 CG2 VAL A 38 3.987 -3.289 4.245 1.00 0.00 C ATOM 0 H VAL A 38 3.459 -2.271 7.025 1.00 0.00 H new ATOM 0 HA VAL A 38 6.209 -2.974 6.875 1.00 0.00 H new ATOM 0 HB VAL A 38 5.708 -4.271 4.997 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.698 -5.546 5.689 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.740 -5.123 7.069 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.243 -4.208 6.771 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.624 -4.157 3.694 1.00 0.00 H new ATOM 0 HG22 VAL A 38 3.138 -2.716 4.619 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.584 -2.662 3.583 1.00 0.00 H new ATOM 598 N CYS A 39 5.052 -0.586 4.935 1.00 0.00 N ATOM 599 CA CYS A 39 5.396 0.540 4.086 1.00 0.00 C ATOM 600 C CYS A 39 5.993 1.686 4.907 1.00 0.00 C ATOM 601 O CYS A 39 5.381 2.747 5.038 1.00 0.00 O ATOM 602 CB CYS A 39 4.139 1.029 3.371 1.00 0.00 C ATOM 603 SG CYS A 39 3.320 -0.248 2.359 1.00 0.00 S ATOM 0 H CYS A 39 4.065 -0.623 5.192 1.00 0.00 H new ATOM 0 HA CYS A 39 6.141 0.214 3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.432 1.399 4.113 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.401 1.872 2.732 1.00 0.00 H new ATOM 608 N GLY A 40 7.182 1.475 5.453 1.00 0.00 N ATOM 609 CA GLY A 40 7.809 2.481 6.301 1.00 0.00 C ATOM 610 C GLY A 40 8.362 3.665 5.523 1.00 0.00 C ATOM 611 O GLY A 40 9.575 3.875 5.483 1.00 0.00 O ATOM 0 H GLY A 40 7.729 0.624 5.326 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.079 2.841 7.026 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.617 2.017 6.866 1.00 0.00 H new ATOM 615 N SER A 41 7.456 4.452 4.950 1.00 0.00 N ATOM 616 CA SER A 41 7.793 5.587 4.086 1.00 0.00 C ATOM 617 C SER A 41 6.533 6.058 3.376 1.00 0.00 C ATOM 618 O SER A 41 6.431 7.200 2.928 1.00 0.00 O ATOM 619 CB SER A 41 8.837 5.186 3.038 1.00 0.00 C ATOM 620 OG SER A 41 9.140 6.256 2.158 1.00 0.00 O ATOM 0 H SER A 41 6.452 4.320 5.072 1.00 0.00 H new ATOM 0 HA SER A 41 8.207 6.385 4.702 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.748 4.859 3.539 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.467 4.337 2.463 1.00 0.00 H new ATOM 0 HG SER A 41 9.810 5.963 1.505 1.00 0.00 H new ATOM 626 N TYR A 42 5.581 5.146 3.280 1.00 0.00 N ATOM 627 CA TYR A 42 4.358 5.360 2.546 1.00 0.00 C ATOM 628 C TYR A 42 3.177 4.874 3.354 1.00 0.00 C ATOM 629 O TYR A 42 3.289 4.596 4.550 1.00 0.00 O ATOM 630 CB TYR A 42 4.429 4.590 1.234 1.00 0.00 C ATOM 631 CG TYR A 42 5.313 5.243 0.209 1.00 0.00 C ATOM 632 CD1 TYR A 42 5.018 6.510 -0.250 1.00 0.00 C ATOM 633 CD2 TYR A 42 6.436 4.603 -0.296 1.00 0.00 C ATOM 634 CE1 TYR A 42 5.811 7.133 -1.179 1.00 0.00 C ATOM 635 CE2 TYR A 42 7.240 5.217 -1.229 1.00 0.00 C ATOM 636 CZ TYR A 42 6.925 6.489 -1.668 1.00 0.00 C ATOM 637 OH TYR A 42 7.723 7.121 -2.596 1.00 0.00 O ATOM 0 H TYR A 42 5.642 4.226 3.717 1.00 0.00 H new ATOM 0 HA TYR A 42 4.235 6.425 2.347 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.796 3.583 1.431 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.424 4.489 0.825 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.146 7.021 0.130 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.682 3.609 0.048 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.563 8.125 -1.526 1.00 0.00 H new ATOM 0 HE2 TYR A 42 8.111 4.708 -1.615 1.00 0.00 H new ATOM 0 HH TYR A 42 7.726 6.606 -3.430 1.00 0.00 H new ATOM 647 N ARG A 43 2.052 4.772 2.691 1.00 0.00 N ATOM 648 CA ARG A 43 0.849 4.264 3.296 1.00 0.00 C ATOM 649 C ARG A 43 0.235 3.242 2.356 1.00 0.00 C ATOM 650 O ARG A 43 0.301 3.410 1.134 1.00 0.00 O ATOM 651 CB ARG A 43 -0.108 5.421 3.597 1.00 0.00 C ATOM 652 CG ARG A 43 -0.564 6.185 2.368 1.00 0.00 C ATOM 653 CD ARG A 43 -0.839 7.644 2.686 1.00 0.00 C ATOM 654 NE ARG A 43 0.375 8.374 3.049 1.00 0.00 N ATOM 655 CZ ARG A 43 0.378 9.595 3.584 1.00 0.00 C ATOM 656 NH1 ARG A 43 -0.767 10.222 3.832 1.00 0.00 N ATOM 657 NH2 ARG A 43 1.527 10.195 3.867 1.00 0.00 N ATOM 0 H ARG A 43 1.946 5.040 1.713 1.00 0.00 H new ATOM 0 HA ARG A 43 1.067 3.774 4.245 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.984 5.028 4.113 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.381 6.114 4.281 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.200 6.119 1.594 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.466 5.723 1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.301 8.121 1.822 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.555 7.706 3.505 1.00 0.00 H new ATOM 0 HE ARG A 43 1.274 7.922 2.883 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.654 9.769 3.613 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.759 11.156 4.241 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.410 9.722 3.675 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.527 11.129 4.276 1.00 0.00 H new ATOM 671 N CYS A 44 -0.324 2.170 2.902 1.00 0.00 N ATOM 672 CA CYS A 44 -0.805 1.085 2.072 1.00 0.00 C ATOM 673 C CYS A 44 -2.143 1.446 1.461 1.00 0.00 C ATOM 674 O CYS A 44 -3.199 1.224 2.051 1.00 0.00 O ATOM 675 CB CYS A 44 -0.887 -0.218 2.865 1.00 0.00 C ATOM 676 SG CYS A 44 -1.638 -1.609 1.964 1.00 0.00 S ATOM 0 H CYS A 44 -0.453 2.033 3.905 1.00 0.00 H new ATOM 0 HA CYS A 44 -0.093 0.927 1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.119 -0.503 3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.461 -0.039 3.774 1.00 0.00 H new ATOM 681 N CYS A 45 -2.076 2.036 0.284 1.00 0.00 N ATOM 682 CA CYS A 45 -3.252 2.429 -0.456 1.00 0.00 C ATOM 683 C CYS A 45 -3.877 1.213 -1.110 1.00 0.00 C ATOM 684 O CYS A 45 -3.680 0.951 -2.299 1.00 0.00 O ATOM 685 CB CYS A 45 -2.875 3.474 -1.498 1.00 0.00 C ATOM 686 SG CYS A 45 -2.123 4.972 -0.775 1.00 0.00 S ATOM 0 H CYS A 45 -1.198 2.256 -0.186 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.984 2.866 0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.178 3.033 -2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.766 3.757 -2.058 1.00 0.00 H new ATOM 691 N ARG A 46 -4.608 0.462 -0.308 1.00 0.00 N ATOM 692 CA ARG A 46 -5.256 -0.747 -0.762 1.00 0.00 C ATOM 693 C ARG A 46 -6.374 -0.416 -1.720 1.00 0.00 C ATOM 694 O ARG A 46 -7.197 0.450 -1.434 1.00 0.00 O ATOM 695 CB ARG A 46 -5.834 -1.526 0.419 1.00 0.00 C ATOM 696 CG ARG A 46 -4.794 -2.057 1.382 1.00 0.00 C ATOM 697 CD ARG A 46 -5.410 -2.986 2.416 1.00 0.00 C ATOM 698 NE ARG A 46 -5.756 -4.297 1.879 1.00 0.00 N ATOM 699 CZ ARG A 46 -6.088 -5.333 2.651 1.00 0.00 C ATOM 700 NH1 ARG A 46 -6.020 -5.224 3.974 1.00 0.00 N ATOM 701 NH2 ARG A 46 -6.485 -6.474 2.108 1.00 0.00 N ATOM 0 H ARG A 46 -4.767 0.676 0.677 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.507 -1.357 -1.267 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.521 -0.879 0.965 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.419 -2.362 0.036 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.022 -2.590 0.827 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.305 -1.223 1.886 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.711 -3.112 3.243 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.307 -2.520 2.825 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.744 -4.428 0.867 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.714 -4.348 4.399 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.274 -6.016 4.565 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.538 -6.565 1.093 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.737 -7.262 2.704 1.00 0.00 H new ATOM 715 N PRO A 47 -6.408 -1.088 -2.877 1.00 0.00 N ATOM 716 CA PRO A 47 -7.535 -0.990 -3.785 1.00 0.00 C ATOM 717 C PRO A 47 -8.833 -1.243 -3.028 1.00 0.00 C ATOM 718 O PRO A 47 -8.954 -2.251 -2.331 1.00 0.00 O ATOM 719 CB PRO A 47 -7.280 -2.108 -4.805 1.00 0.00 C ATOM 720 CG PRO A 47 -5.809 -2.361 -4.759 1.00 0.00 C ATOM 721 CD PRO A 47 -5.351 -1.987 -3.375 1.00 0.00 C ATOM 0 HA PRO A 47 -7.628 -0.009 -4.252 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.841 -3.007 -4.550 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.596 -1.807 -5.804 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.589 -3.408 -4.970 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.290 -1.768 -5.512 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.243 -2.866 -2.740 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.382 -1.489 -3.397 1.00 0.00 H new ATOM 729 N GLY A 48 -9.797 -0.334 -3.152 1.00 0.00 N ATOM 730 CA GLY A 48 -11.068 -0.482 -2.446 1.00 0.00 C ATOM 731 C GLY A 48 -11.861 -1.683 -2.926 1.00 0.00 C ATOM 732 O GLY A 48 -12.995 -1.914 -2.505 1.00 0.00 O ATOM 0 H GLY A 48 -9.725 0.505 -3.728 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -10.877 -0.580 -1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.663 0.421 -2.582 1.00 0.00 H new ATOM 736 N ARG A 49 -11.246 -2.443 -3.805 1.00 0.00 N ATOM 737 CA ARG A 49 -11.837 -3.633 -4.368 1.00 0.00 C ATOM 738 C ARG A 49 -10.769 -4.723 -4.450 1.00 0.00 C ATOM 739 O ARG A 49 -10.768 -5.549 -5.361 1.00 0.00 O ATOM 740 CB ARG A 49 -12.421 -3.335 -5.758 1.00 0.00 C ATOM 741 CG ARG A 49 -11.433 -2.692 -6.723 1.00 0.00 C ATOM 742 CD ARG A 49 -11.271 -1.193 -6.486 1.00 0.00 C ATOM 743 NE ARG A 49 -12.371 -0.408 -7.049 1.00 0.00 N ATOM 744 CZ ARG A 49 -12.913 0.663 -6.461 1.00 0.00 C ATOM 745 NH1 ARG A 49 -12.523 1.035 -5.248 1.00 0.00 N ATOM 746 NH2 ARG A 49 -13.850 1.361 -7.092 1.00 0.00 N ATOM 0 H ARG A 49 -10.307 -2.247 -4.153 1.00 0.00 H new ATOM 0 HA ARG A 49 -12.653 -3.975 -3.732 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.785 -4.265 -6.194 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -13.283 -2.677 -5.645 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.463 -3.179 -6.622 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -11.769 -2.860 -7.746 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.207 -1.004 -5.414 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.331 -0.860 -6.925 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.749 -0.698 -7.951 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -11.805 0.502 -4.758 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -12.942 1.854 -4.806 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -14.155 1.080 -8.024 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -14.265 2.179 -6.645 1.00 0.00 H new