USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=13 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 3:sc= 0.817 USER MOD Set 1.2: A 16 ASN : amide:sc= 0.733 K(o=1.6,f=0.26) USER MOD Set 2.1: A 3 GLN : amide:sc= 0 X(o=-0.23,f=-0.72) USER MOD Set 2.2: A 13 SER OG : rot -7:sc= -0.225 USER MOD Single : A 1 SER N :NH3+ -139:sc= 0.123 (180deg=0.000396) USER MOD Single : A 1 SER OG : rot 48:sc= 0.161 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) USER MOD Single : A 11 SER OG : rot 180:sc= 0.484 USER MOD Single : A 12 HIS : no HE2:sc= -0.466 K(o=-0.47,f=-4.4!) USER MOD Single : A 17 ASN : amide:sc= -3.96! K(o=-4!,f=-0.39) 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= -0.122 X(o=-0.12,f=-0.014) USER MOD Single : A 30 TYR OH : rot 180:sc= -0.345 USER MOD Single : A 31 THR OG1 : rot -37:sc= 0.169 USER MOD Single : A 35 ASN : amide:sc= -4.34! C(o=-4.3!,f=-6.7!) USER MOD Single : A 36 ASN : amide:sc= -3.51! C(o=-3.5!,f=-3!) USER MOD Single : A 41 SER OG : rot -32:sc= 0.187 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.896 -4.437 2.406 1.00 0.00 N ATOM 2 CA SER A 1 10.077 -4.890 1.263 1.00 0.00 C ATOM 3 C SER A 1 9.218 -6.093 1.648 1.00 0.00 C ATOM 4 O SER A 1 9.705 -7.220 1.715 1.00 0.00 O ATOM 5 CB SER A 1 10.998 -5.240 0.094 1.00 0.00 C ATOM 6 OG SER A 1 12.109 -6.002 0.532 1.00 0.00 O ATOM 0 H1 SER A 1 10.904 -3.397 2.437 1.00 0.00 H new ATOM 0 H2 SER A 1 10.493 -4.807 3.290 1.00 0.00 H new ATOM 0 H3 SER A 1 11.869 -4.787 2.296 1.00 0.00 H new ATOM 0 HA SER A 1 9.403 -4.086 0.967 1.00 0.00 H new ATOM 0 HB2 SER A 1 10.441 -5.801 -0.657 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.346 -4.325 -0.385 1.00 0.00 H new ATOM 0 HG SER A 1 11.799 -6.730 1.111 1.00 0.00 H new ATOM 14 N TYR A 2 7.939 -5.838 1.932 1.00 0.00 N ATOM 15 CA TYR A 2 6.981 -6.907 2.205 1.00 0.00 C ATOM 16 C TYR A 2 6.892 -7.855 1.013 1.00 0.00 C ATOM 17 O TYR A 2 6.641 -9.048 1.170 1.00 0.00 O ATOM 18 CB TYR A 2 5.602 -6.311 2.510 1.00 0.00 C ATOM 19 CG TYR A 2 4.569 -7.320 2.969 1.00 0.00 C ATOM 20 CD1 TYR A 2 3.582 -7.783 2.105 1.00 0.00 C ATOM 21 CD2 TYR A 2 4.574 -7.800 4.272 1.00 0.00 C ATOM 22 CE1 TYR A 2 2.630 -8.693 2.530 1.00 0.00 C ATOM 23 CE2 TYR A 2 3.630 -8.712 4.703 1.00 0.00 C ATOM 24 CZ TYR A 2 2.659 -9.153 3.829 1.00 0.00 C ATOM 25 OH TYR A 2 1.709 -10.055 4.260 1.00 0.00 O ATOM 0 H TYR A 2 7.544 -4.899 1.979 1.00 0.00 H new ATOM 0 HA TYR A 2 7.322 -7.470 3.073 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.712 -5.547 3.280 1.00 0.00 H new ATOM 0 HB3 TYR A 2 5.230 -5.811 1.616 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.558 -7.426 1.086 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.330 -7.454 4.961 1.00 0.00 H new ATOM 0 HE1 TYR A 2 1.869 -9.041 1.848 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.652 -9.078 5.719 1.00 0.00 H new ATOM 0 HH TYR A 2 1.121 -10.293 3.513 1.00 0.00 H new ATOM 35 N GLN A 3 7.103 -7.305 -0.177 1.00 0.00 N ATOM 36 CA GLN A 3 7.107 -8.089 -1.400 1.00 0.00 C ATOM 37 C GLN A 3 7.845 -7.326 -2.494 1.00 0.00 C ATOM 38 O GLN A 3 7.229 -6.579 -3.257 1.00 0.00 O ATOM 39 CB GLN A 3 5.677 -8.394 -1.847 1.00 0.00 C ATOM 40 CG GLN A 3 5.595 -9.416 -2.969 1.00 0.00 C ATOM 41 CD GLN A 3 4.200 -9.535 -3.542 1.00 0.00 C ATOM 42 OE1 GLN A 3 3.207 -9.294 -2.852 1.00 0.00 O ATOM 43 NE2 GLN A 3 4.113 -9.900 -4.809 1.00 0.00 N ATOM 0 H GLN A 3 7.275 -6.310 -0.318 1.00 0.00 H new ATOM 0 HA GLN A 3 7.617 -9.034 -1.211 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.108 -8.759 -0.992 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.202 -7.469 -2.174 1.00 0.00 H new ATOM 0 HG2 GLN A 3 6.288 -9.136 -3.763 1.00 0.00 H new ATOM 0 HG3 GLN A 3 5.915 -10.388 -2.595 1.00 0.00 H new ATOM 0 HE21 GLN A 3 4.960 -10.090 -5.344 1.00 0.00 H new ATOM 0 HE22 GLN A 3 3.199 -9.992 -5.252 1.00 0.00 H new ATOM 52 N ARG A 4 9.167 -7.495 -2.524 1.00 0.00 N ATOM 53 CA ARG A 4 10.044 -6.864 -3.521 1.00 0.00 C ATOM 54 C ARG A 4 10.064 -5.333 -3.397 1.00 0.00 C ATOM 55 O ARG A 4 9.184 -4.722 -2.790 1.00 0.00 O ATOM 56 CB ARG A 4 9.628 -7.258 -4.950 1.00 0.00 C ATOM 57 CG ARG A 4 10.618 -6.799 -6.013 1.00 0.00 C ATOM 58 CD ARG A 4 10.030 -6.828 -7.415 1.00 0.00 C ATOM 59 NE ARG A 4 11.040 -6.503 -8.417 1.00 0.00 N ATOM 60 CZ ARG A 4 11.107 -7.059 -9.624 1.00 0.00 C ATOM 61 NH1 ARG A 4 10.217 -7.972 -9.991 1.00 0.00 N ATOM 62 NH2 ARG A 4 12.073 -6.707 -10.463 1.00 0.00 N ATOM 0 H ARG A 4 9.667 -8.078 -1.853 1.00 0.00 H new ATOM 0 HA ARG A 4 11.051 -7.231 -3.321 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.523 -8.342 -5.005 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.649 -6.831 -5.167 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.948 -5.786 -5.783 1.00 0.00 H new ATOM 0 HG3 ARG A 4 11.501 -7.437 -5.981 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.617 -7.816 -7.619 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.206 -6.118 -7.482 1.00 0.00 H new ATOM 0 HE ARG A 4 11.741 -5.803 -8.176 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.477 -8.251 -9.347 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.273 -8.395 -10.917 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.764 -6.011 -10.182 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.125 -7.133 -11.388 1.00 0.00 H new ATOM 76 N ILE A 5 11.108 -4.734 -3.948 1.00 0.00 N ATOM 77 CA ILE A 5 11.170 -3.299 -4.153 1.00 0.00 C ATOM 78 C ILE A 5 10.965 -3.020 -5.637 1.00 0.00 C ATOM 79 O ILE A 5 11.816 -3.352 -6.460 1.00 0.00 O ATOM 80 CB ILE A 5 12.524 -2.714 -3.690 1.00 0.00 C ATOM 81 CG1 ILE A 5 12.668 -2.860 -2.171 1.00 0.00 C ATOM 82 CG2 ILE A 5 12.660 -1.254 -4.109 1.00 0.00 C ATOM 83 CD1 ILE A 5 13.947 -2.271 -1.617 1.00 0.00 C ATOM 0 H ILE A 5 11.939 -5.233 -4.266 1.00 0.00 H new ATOM 0 HA ILE A 5 10.391 -2.822 -3.558 1.00 0.00 H new ATOM 0 HB ILE A 5 13.325 -3.274 -4.172 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.818 -2.378 -1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 5 12.625 -3.918 -1.912 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.621 -0.867 -3.771 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.600 -1.180 -5.195 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.856 -0.670 -3.661 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.975 -2.414 -0.537 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.804 -2.769 -2.071 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.985 -1.205 -1.843 1.00 0.00 H new ATOM 95 N ARG A 6 9.822 -2.448 -5.983 1.00 0.00 N ATOM 96 CA ARG A 6 9.458 -2.284 -7.376 1.00 0.00 C ATOM 97 C ARG A 6 9.910 -0.933 -7.918 1.00 0.00 C ATOM 98 O ARG A 6 10.904 -0.846 -8.635 1.00 0.00 O ATOM 99 CB ARG A 6 7.947 -2.438 -7.561 1.00 0.00 C ATOM 100 CG ARG A 6 7.416 -3.861 -7.441 1.00 0.00 C ATOM 101 CD ARG A 6 7.630 -4.451 -6.056 1.00 0.00 C ATOM 102 NE ARG A 6 6.642 -5.478 -5.699 1.00 0.00 N ATOM 103 CZ ARG A 6 6.231 -6.487 -6.487 1.00 0.00 C ATOM 104 NH1 ARG A 6 6.755 -6.695 -7.690 1.00 0.00 N ATOM 105 NH2 ARG A 6 5.289 -7.306 -6.052 1.00 0.00 N ATOM 0 H ARG A 6 9.135 -2.092 -5.319 1.00 0.00 H new ATOM 0 HA ARG A 6 9.969 -3.065 -7.939 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.442 -1.816 -6.822 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.677 -2.049 -8.543 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.351 -3.868 -7.674 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.909 -4.492 -8.181 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.629 -4.885 -6.005 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.592 -3.650 -5.318 1.00 0.00 H new ATOM 0 HE ARG A 6 6.230 -5.420 -4.768 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.490 -6.080 -8.039 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.422 -7.469 -8.264 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.882 -7.169 -5.127 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.970 -8.075 -6.641 1.00 0.00 H new ATOM 119 N SER A 7 9.184 0.120 -7.568 1.00 0.00 N ATOM 120 CA SER A 7 9.461 1.442 -8.108 1.00 0.00 C ATOM 121 C SER A 7 10.437 2.201 -7.217 1.00 0.00 C ATOM 122 O SER A 7 11.447 2.722 -7.688 1.00 0.00 O ATOM 123 CB SER A 7 8.153 2.223 -8.255 1.00 0.00 C ATOM 124 OG SER A 7 7.203 1.478 -9.001 1.00 0.00 O ATOM 0 H SER A 7 8.402 0.084 -6.915 1.00 0.00 H new ATOM 0 HA SER A 7 9.923 1.328 -9.089 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.749 2.453 -7.269 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.346 3.175 -8.750 1.00 0.00 H new ATOM 0 HG SER A 7 6.374 1.994 -9.082 1.00 0.00 H new ATOM 130 N ASP A 8 10.134 2.251 -5.930 1.00 0.00 N ATOM 131 CA ASP A 8 10.971 2.959 -4.973 1.00 0.00 C ATOM 132 C ASP A 8 11.176 2.110 -3.736 1.00 0.00 C ATOM 133 O ASP A 8 10.563 1.051 -3.616 1.00 0.00 O ATOM 134 CB ASP A 8 10.356 4.307 -4.585 1.00 0.00 C ATOM 135 CG ASP A 8 10.587 5.379 -5.631 1.00 0.00 C ATOM 136 OD1 ASP A 8 11.712 5.916 -5.694 1.00 0.00 O ATOM 137 OD2 ASP A 8 9.642 5.696 -6.385 1.00 0.00 O ATOM 0 H ASP A 8 9.311 1.808 -5.522 1.00 0.00 H new ATOM 0 HA ASP A 8 11.934 3.150 -5.445 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.284 4.181 -4.430 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.779 4.635 -3.635 1.00 0.00 H new ATOM 142 N HIS A 9 12.013 2.574 -2.816 1.00 0.00 N ATOM 143 CA HIS A 9 12.338 1.810 -1.624 1.00 0.00 C ATOM 144 C HIS A 9 11.090 1.456 -0.829 1.00 0.00 C ATOM 145 O HIS A 9 10.945 0.327 -0.354 1.00 0.00 O ATOM 146 CB HIS A 9 13.308 2.593 -0.745 1.00 0.00 C ATOM 147 CG HIS A 9 14.722 2.555 -1.228 1.00 0.00 C ATOM 148 ND1 HIS A 9 15.550 1.471 -1.041 1.00 0.00 N ATOM 149 CD2 HIS A 9 15.452 3.469 -1.905 1.00 0.00 C ATOM 150 CE1 HIS A 9 16.724 1.720 -1.586 1.00 0.00 C ATOM 151 NE2 HIS A 9 16.692 2.926 -2.118 1.00 0.00 N ATOM 0 H HIS A 9 12.479 3.479 -2.876 1.00 0.00 H new ATOM 0 HA HIS A 9 12.808 0.880 -1.945 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.979 3.631 -0.692 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.269 2.194 0.269 1.00 0.00 H new ATOM 0 HD2 HIS A 9 15.119 4.447 -2.220 1.00 0.00 H new ATOM 0 HE1 HIS A 9 17.570 1.049 -1.595 1.00 0.00 H new ATOM 0 HE2 HIS A 9 17.463 3.380 -2.607 1.00 0.00 H new ATOM 160 N ASP A 10 10.182 2.409 -0.706 1.00 0.00 N ATOM 161 CA ASP A 10 8.959 2.188 0.047 1.00 0.00 C ATOM 162 C ASP A 10 7.829 1.724 -0.861 1.00 0.00 C ATOM 163 O ASP A 10 6.880 1.105 -0.399 1.00 0.00 O ATOM 164 CB ASP A 10 8.526 3.459 0.782 1.00 0.00 C ATOM 165 CG ASP A 10 9.520 3.918 1.829 1.00 0.00 C ATOM 166 OD1 ASP A 10 10.259 4.888 1.564 1.00 0.00 O ATOM 167 OD2 ASP A 10 9.564 3.318 2.926 1.00 0.00 O ATOM 0 H ASP A 10 10.267 3.339 -1.116 1.00 0.00 H new ATOM 0 HA ASP A 10 9.171 1.408 0.778 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.380 4.258 0.055 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.562 3.283 1.260 1.00 0.00 H new ATOM 172 N SER A 11 7.934 2.010 -2.155 1.00 0.00 N ATOM 173 CA SER A 11 6.847 1.721 -3.083 1.00 0.00 C ATOM 174 C SER A 11 6.843 0.247 -3.475 1.00 0.00 C ATOM 175 O SER A 11 7.575 -0.174 -4.379 1.00 0.00 O ATOM 176 CB SER A 11 6.960 2.590 -4.336 1.00 0.00 C ATOM 177 OG SER A 11 5.697 2.771 -4.958 1.00 0.00 O ATOM 0 H SER A 11 8.755 2.439 -2.582 1.00 0.00 H new ATOM 0 HA SER A 11 5.909 1.951 -2.578 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.379 3.561 -4.070 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.651 2.127 -5.040 1.00 0.00 H new ATOM 0 HG SER A 11 5.802 3.332 -5.755 1.00 0.00 H new ATOM 183 N HIS A 12 6.023 -0.534 -2.787 1.00 0.00 N ATOM 184 CA HIS A 12 5.884 -1.949 -3.088 1.00 0.00 C ATOM 185 C HIS A 12 4.475 -2.427 -2.823 1.00 0.00 C ATOM 186 O HIS A 12 3.648 -1.698 -2.278 1.00 0.00 O ATOM 187 CB HIS A 12 6.851 -2.804 -2.261 1.00 0.00 C ATOM 188 CG HIS A 12 6.734 -2.623 -0.767 1.00 0.00 C ATOM 189 ND1 HIS A 12 5.862 -3.352 0.021 1.00 0.00 N ATOM 190 CD2 HIS A 12 7.399 -1.803 0.084 1.00 0.00 C ATOM 191 CE1 HIS A 12 6.004 -2.981 1.285 1.00 0.00 C ATOM 192 NE2 HIS A 12 6.928 -2.051 1.345 1.00 0.00 N ATOM 0 H HIS A 12 5.442 -0.209 -2.014 1.00 0.00 H new ATOM 0 HA HIS A 12 6.120 -2.063 -4.146 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.682 -3.854 -2.500 1.00 0.00 H new ATOM 0 HB3 HIS A 12 7.872 -2.569 -2.563 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.213 -4.062 -0.317 1.00 0.00 H new ATOM 0 HD2 HIS A 12 8.161 -1.086 -0.184 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.452 -3.377 2.125 1.00 0.00 H new ATOM 201 N SER A 13 4.219 -3.663 -3.212 1.00 0.00 N ATOM 202 CA SER A 13 2.957 -4.305 -2.932 1.00 0.00 C ATOM 203 C SER A 13 2.893 -4.709 -1.468 1.00 0.00 C ATOM 204 O SER A 13 3.899 -5.122 -0.876 1.00 0.00 O ATOM 205 CB SER A 13 2.782 -5.529 -3.836 1.00 0.00 C ATOM 206 OG SER A 13 3.919 -6.377 -3.774 1.00 0.00 O ATOM 0 H SER A 13 4.880 -4.244 -3.728 1.00 0.00 H new ATOM 0 HA SER A 13 2.146 -3.605 -3.134 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.894 -6.084 -3.534 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.621 -5.205 -4.864 1.00 0.00 H new ATOM 0 HG SER A 13 4.624 -5.941 -3.251 1.00 0.00 H new ATOM 212 N CYS A 14 1.730 -4.554 -0.881 1.00 0.00 N ATOM 213 CA CYS A 14 1.497 -4.976 0.480 1.00 0.00 C ATOM 214 C CYS A 14 0.158 -5.689 0.548 1.00 0.00 C ATOM 215 O CYS A 14 -0.518 -5.820 -0.473 1.00 0.00 O ATOM 216 CB CYS A 14 1.535 -3.778 1.428 1.00 0.00 C ATOM 217 SG CYS A 14 0.266 -2.517 1.100 1.00 0.00 S ATOM 0 H CYS A 14 0.919 -4.132 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 14 2.284 -5.662 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.418 -4.136 2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.518 -3.311 1.364 1.00 0.00 H new ATOM 222 N ALA A 15 -0.203 -6.168 1.733 1.00 0.00 N ATOM 223 CA ALA A 15 -1.433 -6.939 1.930 1.00 0.00 C ATOM 224 C ALA A 15 -1.586 -8.074 0.920 1.00 0.00 C ATOM 225 O ALA A 15 -2.697 -8.511 0.648 1.00 0.00 O ATOM 226 CB ALA A 15 -2.645 -6.032 1.867 1.00 0.00 C ATOM 0 H ALA A 15 0.344 -6.036 2.584 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.361 -7.390 2.920 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.549 -6.622 2.015 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.574 -5.275 2.648 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.685 -5.546 0.892 1.00 0.00 H new ATOM 232 N ASN A 16 -0.470 -8.518 0.350 1.00 0.00 N ATOM 233 CA ASN A 16 -0.456 -9.629 -0.593 1.00 0.00 C ATOM 234 C ASN A 16 -1.261 -9.289 -1.838 1.00 0.00 C ATOM 235 O ASN A 16 -2.239 -9.960 -2.149 1.00 0.00 O ATOM 236 CB ASN A 16 -0.982 -10.903 0.072 1.00 0.00 C ATOM 237 CG ASN A 16 -0.050 -11.405 1.158 1.00 0.00 C ATOM 238 OD1 ASN A 16 -0.166 -11.017 2.319 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.883 -12.265 0.792 1.00 0.00 N ATOM 0 H ASN A 16 0.450 -8.117 0.530 1.00 0.00 H new ATOM 0 HA ASN A 16 0.574 -9.808 -0.900 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.965 -10.709 0.500 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.110 -11.679 -0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.539 -12.631 1.482 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.948 -12.564 -0.181 1.00 0.00 H new ATOM 246 N ASN A 17 -0.824 -8.219 -2.521 1.00 0.00 N ATOM 247 CA ASN A 17 -1.486 -7.663 -3.714 1.00 0.00 C ATOM 248 C ASN A 17 -2.508 -6.618 -3.306 1.00 0.00 C ATOM 249 O ASN A 17 -2.692 -5.607 -3.985 1.00 0.00 O ATOM 250 CB ASN A 17 -2.170 -8.742 -4.580 1.00 0.00 C ATOM 251 CG ASN A 17 -3.500 -8.265 -5.147 1.00 0.00 C ATOM 252 OD1 ASN A 17 -3.593 -7.855 -6.302 1.00 0.00 O ATOM 253 ND2 ASN A 17 -4.531 -8.297 -4.306 1.00 0.00 N ATOM 0 H ASN A 17 0.016 -7.705 -2.255 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.703 -7.208 -4.321 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.507 -9.022 -5.399 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.333 -9.638 -3.980 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.448 -7.972 -4.611 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.404 -8.646 -3.356 1.00 0.00 H new ATOM 260 N ARG A 18 -3.157 -6.861 -2.175 1.00 0.00 N ATOM 261 CA ARG A 18 -4.317 -6.091 -1.772 1.00 0.00 C ATOM 262 C ARG A 18 -3.924 -4.749 -1.183 1.00 0.00 C ATOM 263 O ARG A 18 -4.702 -4.143 -0.468 1.00 0.00 O ATOM 264 CB ARG A 18 -5.148 -6.891 -0.764 1.00 0.00 C ATOM 265 CG ARG A 18 -5.808 -8.119 -1.369 1.00 0.00 C ATOM 266 CD ARG A 18 -4.937 -9.363 -1.292 1.00 0.00 C ATOM 267 NE ARG A 18 -4.937 -9.986 0.026 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.645 -11.268 0.239 1.00 0.00 C ATOM 269 NH1 ARG A 18 -4.347 -12.067 -0.780 1.00 0.00 N ATOM 270 NH2 ARG A 18 -4.652 -11.752 1.471 1.00 0.00 N ATOM 0 H ARG A 18 -2.893 -7.594 -1.517 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.916 -5.895 -2.662 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.506 -7.201 0.061 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.917 -6.244 -0.343 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.749 -8.309 -0.854 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.051 -7.917 -2.412 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.284 -10.087 -2.029 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.914 -9.099 -1.562 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.174 -9.407 0.831 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.341 -11.699 -1.731 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.124 -13.048 -0.611 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.881 -11.143 2.257 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.428 -12.734 1.635 1.00 0.00 H new ATOM 284 N GLY A 19 -2.729 -4.294 -1.514 1.00 0.00 N ATOM 285 CA GLY A 19 -2.199 -3.062 -0.975 1.00 0.00 C ATOM 286 C GLY A 19 -1.029 -2.555 -1.798 1.00 0.00 C ATOM 287 O GLY A 19 -0.236 -3.354 -2.300 1.00 0.00 O ATOM 0 H GLY A 19 -2.102 -4.770 -2.163 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.984 -2.306 -0.952 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.879 -3.222 0.055 1.00 0.00 H new ATOM 291 N TRP A 20 -0.927 -1.243 -1.974 1.00 0.00 N ATOM 292 CA TRP A 20 0.277 -0.658 -2.549 1.00 0.00 C ATOM 293 C TRP A 20 0.775 0.462 -1.664 1.00 0.00 C ATOM 294 O TRP A 20 0.003 1.302 -1.211 1.00 0.00 O ATOM 295 CB TRP A 20 0.084 -0.094 -3.959 1.00 0.00 C ATOM 296 CG TRP A 20 1.410 0.166 -4.614 1.00 0.00 C ATOM 297 CD1 TRP A 20 2.065 1.356 -4.672 1.00 0.00 C ATOM 298 CD2 TRP A 20 2.271 -0.789 -5.250 1.00 0.00 C ATOM 299 NE1 TRP A 20 3.266 1.214 -5.302 1.00 0.00 N ATOM 300 CE2 TRP A 20 3.420 -0.091 -5.672 1.00 0.00 C ATOM 301 CE3 TRP A 20 2.189 -2.161 -5.509 1.00 0.00 C ATOM 302 CZ2 TRP A 20 4.470 -0.715 -6.331 1.00 0.00 C ATOM 303 CZ3 TRP A 20 3.239 -2.776 -6.166 1.00 0.00 C ATOM 304 CH2 TRP A 20 4.365 -2.053 -6.568 1.00 0.00 C ATOM 0 H TRP A 20 -1.655 -0.571 -1.730 1.00 0.00 H new ATOM 0 HA TRP A 20 0.996 -1.474 -2.617 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.493 -0.796 -4.561 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.491 0.831 -3.910 1.00 0.00 H new ATOM 0 HD1 TRP A 20 1.686 2.286 -4.274 1.00 0.00 H new ATOM 0 HE1 TRP A 20 3.940 1.961 -5.470 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.323 -2.729 -5.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 5.341 -0.159 -6.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.188 -3.835 -6.372 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.168 -2.565 -7.077 1.00 0.00 H new ATOM 315 N CYS A 21 2.065 0.479 -1.437 1.00 0.00 N ATOM 316 CA CYS A 21 2.680 1.530 -0.662 1.00 0.00 C ATOM 317 C CYS A 21 2.850 2.777 -1.508 1.00 0.00 C ATOM 318 O CYS A 21 3.710 2.838 -2.388 1.00 0.00 O ATOM 319 CB CYS A 21 4.020 1.053 -0.140 1.00 0.00 C ATOM 320 SG CYS A 21 3.918 -0.561 0.698 1.00 0.00 S ATOM 0 H CYS A 21 2.715 -0.228 -1.781 1.00 0.00 H new ATOM 0 HA CYS A 21 2.038 1.778 0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.724 0.983 -0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.419 1.793 0.554 1.00 0.00 H new ATOM 325 N ARG A 22 2.011 3.759 -1.247 1.00 0.00 N ATOM 326 CA ARG A 22 2.034 5.006 -1.986 1.00 0.00 C ATOM 327 C ARG A 22 2.178 6.168 -1.014 1.00 0.00 C ATOM 328 O ARG A 22 1.809 6.053 0.154 1.00 0.00 O ATOM 329 CB ARG A 22 0.738 5.168 -2.783 1.00 0.00 C ATOM 330 CG ARG A 22 0.444 4.046 -3.755 1.00 0.00 C ATOM 331 CD ARG A 22 -0.872 4.284 -4.470 1.00 0.00 C ATOM 332 NE ARG A 22 -1.389 3.099 -5.139 1.00 0.00 N ATOM 333 CZ ARG A 22 -0.933 2.615 -6.291 1.00 0.00 C ATOM 334 NH1 ARG A 22 0.125 3.156 -6.879 1.00 0.00 N ATOM 335 NH2 ARG A 22 -1.541 1.583 -6.856 1.00 0.00 N ATOM 0 H ARG A 22 1.297 3.716 -0.520 1.00 0.00 H new ATOM 0 HA ARG A 22 2.878 4.996 -2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.094 5.251 -2.083 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.784 6.106 -3.336 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.251 3.970 -4.484 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.406 3.097 -3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.610 4.636 -3.749 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.739 5.078 -5.205 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.159 2.602 -4.691 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.597 3.951 -6.448 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.467 2.777 -7.762 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.355 1.163 -6.408 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.195 1.208 -7.739 1.00 0.00 H new ATOM 349 N PRO A 23 2.749 7.290 -1.471 1.00 0.00 N ATOM 350 CA PRO A 23 2.810 8.513 -0.676 1.00 0.00 C ATOM 351 C PRO A 23 1.466 9.231 -0.663 1.00 0.00 C ATOM 352 O PRO A 23 1.214 10.100 0.167 1.00 0.00 O ATOM 353 CB PRO A 23 3.867 9.356 -1.385 1.00 0.00 C ATOM 354 CG PRO A 23 3.901 8.862 -2.792 1.00 0.00 C ATOM 355 CD PRO A 23 3.398 7.443 -2.782 1.00 0.00 C ATOM 0 HA PRO A 23 3.052 8.319 0.369 1.00 0.00 H new ATOM 0 HB2 PRO A 23 3.612 10.415 -1.348 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.841 9.245 -0.908 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.278 9.486 -3.433 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.914 8.907 -3.191 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.695 7.266 -3.596 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.215 6.732 -2.906 1.00 0.00 H new ATOM 363 N THR A 24 0.611 8.850 -1.602 1.00 0.00 N ATOM 364 CA THR A 24 -0.728 9.394 -1.705 1.00 0.00 C ATOM 365 C THR A 24 -1.639 8.389 -2.410 1.00 0.00 C ATOM 366 O THR A 24 -1.231 7.734 -3.376 1.00 0.00 O ATOM 367 CB THR A 24 -0.731 10.751 -2.449 1.00 0.00 C ATOM 368 OG1 THR A 24 -2.064 11.272 -2.543 1.00 0.00 O ATOM 369 CG2 THR A 24 -0.134 10.615 -3.840 1.00 0.00 C ATOM 0 H THR A 24 0.831 8.153 -2.314 1.00 0.00 H new ATOM 0 HA THR A 24 -1.105 9.574 -0.698 1.00 0.00 H new ATOM 0 HB THR A 24 -0.117 11.444 -1.874 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.047 12.131 -3.015 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.149 11.584 -4.339 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.895 10.263 -3.762 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.719 9.900 -4.419 1.00 0.00 H new ATOM 377 N CYS A 25 -2.856 8.256 -1.911 1.00 0.00 N ATOM 378 CA CYS A 25 -3.791 7.253 -2.403 1.00 0.00 C ATOM 379 C CYS A 25 -4.607 7.784 -3.573 1.00 0.00 C ATOM 380 O CYS A 25 -4.952 8.967 -3.619 1.00 0.00 O ATOM 381 CB CYS A 25 -4.715 6.828 -1.263 1.00 0.00 C ATOM 382 SG CYS A 25 -3.828 6.120 0.167 1.00 0.00 S ATOM 0 H CYS A 25 -3.225 8.836 -1.157 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.225 6.393 -2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.291 7.692 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.428 6.094 -1.638 1.00 0.00 H new ATOM 387 N PHE A 26 -4.917 6.902 -4.515 1.00 0.00 N ATOM 388 CA PHE A 26 -5.696 7.275 -5.687 1.00 0.00 C ATOM 389 C PHE A 26 -7.184 7.151 -5.388 1.00 0.00 C ATOM 390 O PHE A 26 -7.574 6.549 -4.388 1.00 0.00 O ATOM 391 CB PHE A 26 -5.320 6.396 -6.879 1.00 0.00 C ATOM 392 CG PHE A 26 -3.916 6.613 -7.363 1.00 0.00 C ATOM 393 CD1 PHE A 26 -3.547 7.824 -7.920 1.00 0.00 C ATOM 394 CD2 PHE A 26 -2.969 5.609 -7.265 1.00 0.00 C ATOM 395 CE1 PHE A 26 -2.259 8.033 -8.370 1.00 0.00 C ATOM 396 CE2 PHE A 26 -1.678 5.811 -7.712 1.00 0.00 C ATOM 397 CZ PHE A 26 -1.322 7.025 -8.266 1.00 0.00 C ATOM 0 H PHE A 26 -4.640 5.921 -4.489 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.473 8.312 -5.938 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.443 5.349 -6.601 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.013 6.592 -7.698 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.276 8.616 -8.004 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.242 4.657 -6.834 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.985 8.984 -8.803 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.947 5.020 -7.628 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.313 7.185 -8.617 1.00 0.00 H new ATOM 407 N SER A 27 -8.008 7.701 -6.272 1.00 0.00 N ATOM 408 CA SER A 27 -9.453 7.761 -6.062 1.00 0.00 C ATOM 409 C SER A 27 -10.135 6.413 -6.319 1.00 0.00 C ATOM 410 O SER A 27 -11.209 6.346 -6.915 1.00 0.00 O ATOM 411 CB SER A 27 -10.052 8.840 -6.964 1.00 0.00 C ATOM 412 OG SER A 27 -9.465 10.103 -6.690 1.00 0.00 O ATOM 0 H SER A 27 -7.698 8.116 -7.150 1.00 0.00 H new ATOM 0 HA SER A 27 -9.629 8.010 -5.016 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.892 8.578 -8.010 1.00 0.00 H new ATOM 0 HB3 SER A 27 -11.130 8.893 -6.810 1.00 0.00 H new ATOM 0 HG SER A 27 -9.859 10.781 -7.278 1.00 0.00 H new ATOM 418 N HIS A 28 -9.498 5.346 -5.863 1.00 0.00 N ATOM 419 CA HIS A 28 -10.059 4.004 -5.946 1.00 0.00 C ATOM 420 C HIS A 28 -9.426 3.130 -4.874 1.00 0.00 C ATOM 421 O HIS A 28 -9.446 1.902 -4.956 1.00 0.00 O ATOM 422 CB HIS A 28 -9.830 3.388 -7.338 1.00 0.00 C ATOM 423 CG HIS A 28 -8.390 3.105 -7.669 1.00 0.00 C ATOM 424 ND1 HIS A 28 -7.865 1.832 -7.707 1.00 0.00 N ATOM 425 CD2 HIS A 28 -7.371 3.936 -7.988 1.00 0.00 C ATOM 426 CE1 HIS A 28 -6.588 1.892 -8.034 1.00 0.00 C ATOM 427 NE2 HIS A 28 -6.262 3.157 -8.212 1.00 0.00 N ATOM 0 H HIS A 28 -8.578 5.384 -5.425 1.00 0.00 H new ATOM 0 HA HIS A 28 -11.135 4.065 -5.784 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.394 2.458 -7.406 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.236 4.063 -8.091 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.420 5.013 -8.054 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.923 1.048 -8.138 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -5.338 3.501 -8.473 1.00 0.00 H new ATOM 436 N GLU A 29 -8.865 3.778 -3.865 1.00 0.00 N ATOM 437 CA GLU A 29 -8.087 3.089 -2.853 1.00 0.00 C ATOM 438 C GLU A 29 -8.408 3.627 -1.465 1.00 0.00 C ATOM 439 O GLU A 29 -9.211 4.549 -1.312 1.00 0.00 O ATOM 440 CB GLU A 29 -6.598 3.268 -3.127 1.00 0.00 C ATOM 441 CG GLU A 29 -6.151 2.753 -4.483 1.00 0.00 C ATOM 442 CD GLU A 29 -4.694 3.044 -4.756 1.00 0.00 C ATOM 443 OE1 GLU A 29 -4.288 4.215 -4.618 1.00 0.00 O ATOM 444 OE2 GLU A 29 -3.956 2.104 -5.117 1.00 0.00 O ATOM 0 H GLU A 29 -8.936 4.786 -3.727 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.344 2.030 -2.891 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.351 4.327 -3.053 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.032 2.753 -2.350 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.320 1.677 -4.534 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.762 3.209 -5.262 1.00 0.00 H new ATOM 451 N TYR A 30 -7.768 3.048 -0.463 1.00 0.00 N ATOM 452 CA TYR A 30 -7.935 3.479 0.913 1.00 0.00 C ATOM 453 C TYR A 30 -6.651 3.219 1.694 1.00 0.00 C ATOM 454 O TYR A 30 -5.838 2.386 1.294 1.00 0.00 O ATOM 455 CB TYR A 30 -9.117 2.743 1.556 1.00 0.00 C ATOM 456 CG TYR A 30 -8.931 1.244 1.687 1.00 0.00 C ATOM 457 CD1 TYR A 30 -8.294 0.710 2.800 1.00 0.00 C ATOM 458 CD2 TYR A 30 -9.411 0.364 0.716 1.00 0.00 C ATOM 459 CE1 TYR A 30 -8.141 -0.647 2.952 1.00 0.00 C ATOM 460 CE2 TYR A 30 -9.254 -1.001 0.860 1.00 0.00 C ATOM 461 CZ TYR A 30 -8.623 -1.499 1.982 1.00 0.00 C ATOM 462 OH TYR A 30 -8.476 -2.854 2.138 1.00 0.00 O ATOM 0 H TYR A 30 -7.120 2.269 -0.581 1.00 0.00 H new ATOM 0 HA TYR A 30 -8.145 4.548 0.932 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -9.293 3.162 2.547 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -10.012 2.935 0.965 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -7.912 1.374 3.561 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -9.911 0.755 -0.158 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.646 -1.043 3.826 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -9.623 -1.674 0.100 1.00 0.00 H new ATOM 0 HH TYR A 30 -8.870 -3.316 1.369 1.00 0.00 H new ATOM 472 N THR A 31 -6.469 3.922 2.801 1.00 0.00 N ATOM 473 CA THR A 31 -5.266 3.777 3.603 1.00 0.00 C ATOM 474 C THR A 31 -5.400 2.636 4.597 1.00 0.00 C ATOM 475 O THR A 31 -6.212 2.692 5.520 1.00 0.00 O ATOM 476 CB THR A 31 -4.953 5.066 4.384 1.00 0.00 C ATOM 477 OG1 THR A 31 -4.976 6.193 3.497 1.00 0.00 O ATOM 478 CG2 THR A 31 -3.591 4.976 5.059 1.00 0.00 C ATOM 0 H THR A 31 -7.140 4.599 3.164 1.00 0.00 H new ATOM 0 HA THR A 31 -4.454 3.565 2.908 1.00 0.00 H new ATOM 0 HB THR A 31 -5.714 5.191 5.154 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.606 5.933 2.628 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.393 5.899 5.604 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.584 4.136 5.753 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.819 4.829 4.303 1.00 0.00 H new ATOM 486 N ASP A 32 -4.613 1.598 4.392 1.00 0.00 N ATOM 487 CA ASP A 32 -4.488 0.544 5.376 1.00 0.00 C ATOM 488 C ASP A 32 -3.329 0.882 6.291 1.00 0.00 C ATOM 489 O ASP A 32 -2.248 1.241 5.815 1.00 0.00 O ATOM 490 CB ASP A 32 -4.226 -0.802 4.724 1.00 0.00 C ATOM 491 CG ASP A 32 -4.445 -1.954 5.687 1.00 0.00 C ATOM 492 OD1 ASP A 32 -3.543 -2.231 6.495 1.00 0.00 O ATOM 493 OD2 ASP A 32 -5.527 -2.582 5.643 1.00 0.00 O ATOM 0 H ASP A 32 -4.051 1.463 3.552 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.423 0.473 5.931 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.882 -0.921 3.862 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.202 -0.831 4.351 1.00 0.00 H new ATOM 498 N TRP A 33 -3.556 0.787 7.588 1.00 0.00 N ATOM 499 CA TRP A 33 -2.553 1.139 8.571 1.00 0.00 C ATOM 500 C TRP A 33 -1.768 -0.082 9.054 1.00 0.00 C ATOM 501 O TRP A 33 -0.704 0.048 9.668 1.00 0.00 O ATOM 502 CB TRP A 33 -3.226 1.886 9.715 1.00 0.00 C ATOM 503 CG TRP A 33 -3.593 3.270 9.287 1.00 0.00 C ATOM 504 CD1 TRP A 33 -4.819 3.736 8.903 1.00 0.00 C ATOM 505 CD2 TRP A 33 -2.686 4.356 9.133 1.00 0.00 C ATOM 506 NE1 TRP A 33 -4.725 5.057 8.539 1.00 0.00 N ATOM 507 CE2 TRP A 33 -3.422 5.460 8.672 1.00 0.00 C ATOM 508 CE3 TRP A 33 -1.318 4.498 9.352 1.00 0.00 C ATOM 509 CZ2 TRP A 33 -2.826 6.691 8.419 1.00 0.00 C ATOM 510 CZ3 TRP A 33 -0.728 5.714 9.098 1.00 0.00 C ATOM 511 CH2 TRP A 33 -1.481 6.796 8.636 1.00 0.00 C ATOM 0 H TRP A 33 -4.438 0.465 7.987 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.814 1.794 8.110 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -4.119 1.348 10.034 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -2.556 1.929 10.574 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -5.727 3.152 8.888 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.498 5.642 8.222 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -0.731 3.668 9.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.404 7.532 8.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.333 5.834 9.258 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -0.988 7.738 8.446 1.00 0.00 H new ATOM 522 N PHE A 34 -2.274 -1.265 8.737 1.00 0.00 N ATOM 523 CA PHE A 34 -1.566 -2.505 9.025 1.00 0.00 C ATOM 524 C PHE A 34 -0.414 -2.640 8.047 1.00 0.00 C ATOM 525 O PHE A 34 0.769 -2.693 8.417 1.00 0.00 O ATOM 526 CB PHE A 34 -2.508 -3.702 8.862 1.00 0.00 C ATOM 527 CG PHE A 34 -1.990 -4.979 9.459 1.00 0.00 C ATOM 528 CD1 PHE A 34 -1.118 -5.792 8.753 1.00 0.00 C ATOM 529 CD2 PHE A 34 -2.383 -5.368 10.728 1.00 0.00 C ATOM 530 CE1 PHE A 34 -0.647 -6.967 9.304 1.00 0.00 C ATOM 531 CE2 PHE A 34 -1.915 -6.542 11.283 1.00 0.00 C ATOM 532 CZ PHE A 34 -1.046 -7.344 10.571 1.00 0.00 C ATOM 0 H PHE A 34 -3.176 -1.393 8.278 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.197 -2.484 10.050 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -3.466 -3.461 9.322 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -2.696 -3.860 7.800 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.803 -5.503 7.761 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -3.064 -4.746 11.290 1.00 0.00 H new ATOM 0 HE1 PHE A 34 0.034 -7.591 8.744 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -2.229 -6.833 12.275 1.00 0.00 H new ATOM 0 HZ PHE A 34 -0.679 -8.263 11.003 1.00 0.00 H new ATOM 542 N ASN A 35 -0.774 -2.660 6.778 1.00 0.00 N ATOM 543 CA ASN A 35 0.194 -2.777 5.722 1.00 0.00 C ATOM 544 C ASN A 35 0.968 -1.466 5.598 1.00 0.00 C ATOM 545 O ASN A 35 2.014 -1.411 4.974 1.00 0.00 O ATOM 546 CB ASN A 35 -0.497 -3.128 4.403 1.00 0.00 C ATOM 547 CG ASN A 35 -1.686 -4.047 4.555 1.00 0.00 C ATOM 548 OD1 ASN A 35 -2.732 -3.840 3.949 1.00 0.00 O ATOM 549 ND2 ASN A 35 -1.514 -5.090 5.326 1.00 0.00 N ATOM 0 H ASN A 35 -1.741 -2.596 6.459 1.00 0.00 H new ATOM 0 HA ASN A 35 0.893 -3.580 5.958 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.823 -2.207 3.920 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.229 -3.597 3.739 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.266 -5.769 5.441 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -0.627 -5.224 5.812 1.00 0.00 H new ATOM 556 N ASN A 36 0.452 -0.409 6.221 1.00 0.00 N ATOM 557 CA ASN A 36 1.161 0.869 6.275 1.00 0.00 C ATOM 558 C ASN A 36 2.473 0.692 7.021 1.00 0.00 C ATOM 559 O ASN A 36 3.484 1.308 6.686 1.00 0.00 O ATOM 560 CB ASN A 36 0.306 1.927 6.967 1.00 0.00 C ATOM 561 CG ASN A 36 0.753 3.345 6.703 1.00 0.00 C ATOM 562 OD1 ASN A 36 1.937 3.650 6.626 1.00 0.00 O ATOM 563 ND2 ASN A 36 -0.218 4.220 6.541 1.00 0.00 N ATOM 0 H ASN A 36 -0.452 -0.411 6.694 1.00 0.00 H new ATOM 0 HA ASN A 36 1.365 1.202 5.257 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.728 1.816 6.640 1.00 0.00 H new ATOM 0 HB3 ASN A 36 0.321 1.746 8.042 1.00 0.00 H new ATOM 0 HD21 ASN A 36 0.003 5.196 6.343 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.191 3.922 6.614 1.00 0.00 H new ATOM 570 N ASP A 37 2.451 -0.175 8.027 1.00 0.00 N ATOM 571 CA ASP A 37 3.652 -0.478 8.788 1.00 0.00 C ATOM 572 C ASP A 37 4.716 -1.098 7.889 1.00 0.00 C ATOM 573 O ASP A 37 5.884 -0.708 7.941 1.00 0.00 O ATOM 574 CB ASP A 37 3.345 -1.420 9.950 1.00 0.00 C ATOM 575 CG ASP A 37 4.584 -1.747 10.762 1.00 0.00 C ATOM 576 OD1 ASP A 37 5.187 -2.818 10.535 1.00 0.00 O ATOM 577 OD2 ASP A 37 4.965 -0.927 11.624 1.00 0.00 O ATOM 0 H ASP A 37 1.617 -0.677 8.332 1.00 0.00 H new ATOM 0 HA ASP A 37 4.031 0.460 9.193 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.597 -0.963 10.598 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.911 -2.342 9.564 1.00 0.00 H new ATOM 582 N VAL A 38 4.309 -2.052 7.048 1.00 0.00 N ATOM 583 CA VAL A 38 5.260 -2.702 6.135 1.00 0.00 C ATOM 584 C VAL A 38 5.732 -1.727 5.063 1.00 0.00 C ATOM 585 O VAL A 38 6.838 -1.837 4.541 1.00 0.00 O ATOM 586 CB VAL A 38 4.678 -3.964 5.450 1.00 0.00 C ATOM 587 CG1 VAL A 38 4.012 -4.867 6.472 1.00 0.00 C ATOM 588 CG2 VAL A 38 3.716 -3.619 4.316 1.00 0.00 C ATOM 0 H VAL A 38 3.349 -2.388 6.978 1.00 0.00 H new ATOM 0 HA VAL A 38 6.101 -3.017 6.753 1.00 0.00 H new ATOM 0 HB VAL A 38 5.514 -4.501 5.001 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.609 -5.748 5.972 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.745 -5.176 7.217 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.202 -4.326 6.962 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.336 -4.538 3.869 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.884 -3.036 4.710 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.241 -3.037 3.558 1.00 0.00 H new ATOM 598 N CYS A 39 4.874 -0.780 4.742 1.00 0.00 N ATOM 599 CA CYS A 39 5.167 0.234 3.741 1.00 0.00 C ATOM 600 C CYS A 39 6.246 1.210 4.202 1.00 0.00 C ATOM 601 O CYS A 39 6.829 1.927 3.387 1.00 0.00 O ATOM 602 CB CYS A 39 3.891 0.990 3.390 1.00 0.00 C ATOM 603 SG CYS A 39 2.685 -0.016 2.463 1.00 0.00 S ATOM 0 H CYS A 39 3.951 -0.689 5.167 1.00 0.00 H new ATOM 0 HA CYS A 39 5.552 -0.276 2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.425 1.348 4.308 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.149 1.869 2.800 1.00 0.00 H new ATOM 608 N GLY A 40 6.514 1.238 5.500 1.00 0.00 N ATOM 609 CA GLY A 40 7.571 2.083 6.017 1.00 0.00 C ATOM 610 C GLY A 40 7.229 3.555 5.959 1.00 0.00 C ATOM 611 O GLY A 40 6.438 4.051 6.764 1.00 0.00 O ATOM 0 H GLY A 40 6.018 0.691 6.204 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.780 1.804 7.050 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.483 1.904 5.448 1.00 0.00 H new ATOM 615 N SER A 41 7.811 4.251 4.994 1.00 0.00 N ATOM 616 CA SER A 41 7.648 5.689 4.884 1.00 0.00 C ATOM 617 C SER A 41 6.477 6.025 3.958 1.00 0.00 C ATOM 618 O SER A 41 6.175 7.194 3.707 1.00 0.00 O ATOM 619 CB SER A 41 8.949 6.307 4.376 1.00 0.00 C ATOM 620 OG SER A 41 8.949 7.720 4.506 1.00 0.00 O ATOM 0 H SER A 41 8.403 3.839 4.273 1.00 0.00 H new ATOM 0 HA SER A 41 7.422 6.106 5.865 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.790 5.891 4.931 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.094 6.039 3.330 1.00 0.00 H new ATOM 0 HG SER A 41 8.037 8.059 4.389 1.00 0.00 H new ATOM 626 N TYR A 42 5.830 4.983 3.456 1.00 0.00 N ATOM 627 CA TYR A 42 4.627 5.126 2.647 1.00 0.00 C ATOM 628 C TYR A 42 3.427 4.572 3.388 1.00 0.00 C ATOM 629 O TYR A 42 3.567 3.962 4.445 1.00 0.00 O ATOM 630 CB TYR A 42 4.771 4.389 1.315 1.00 0.00 C ATOM 631 CG TYR A 42 5.473 5.165 0.220 1.00 0.00 C ATOM 632 CD1 TYR A 42 5.869 6.485 0.391 1.00 0.00 C ATOM 633 CD2 TYR A 42 5.725 4.562 -0.999 1.00 0.00 C ATOM 634 CE1 TYR A 42 6.499 7.174 -0.627 1.00 0.00 C ATOM 635 CE2 TYR A 42 6.349 5.239 -2.018 1.00 0.00 C ATOM 636 CZ TYR A 42 6.738 6.546 -1.832 1.00 0.00 C ATOM 637 OH TYR A 42 7.370 7.224 -2.852 1.00 0.00 O ATOM 0 H TYR A 42 6.123 4.016 3.597 1.00 0.00 H new ATOM 0 HA TYR A 42 4.483 6.189 2.452 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.317 3.462 1.488 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.778 4.112 0.962 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.682 6.980 1.333 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.424 3.536 -1.153 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.803 8.200 -0.480 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.534 4.748 -2.962 1.00 0.00 H new ATOM 0 HH TYR A 42 7.460 6.635 -3.630 1.00 0.00 H new ATOM 647 N ARG A 43 2.258 4.783 2.815 1.00 0.00 N ATOM 648 CA ARG A 43 1.015 4.301 3.385 1.00 0.00 C ATOM 649 C ARG A 43 0.393 3.291 2.431 1.00 0.00 C ATOM 650 O ARG A 43 0.497 3.451 1.213 1.00 0.00 O ATOM 651 CB ARG A 43 0.080 5.489 3.633 1.00 0.00 C ATOM 652 CG ARG A 43 -0.285 6.258 2.372 1.00 0.00 C ATOM 653 CD ARG A 43 -0.552 7.725 2.664 1.00 0.00 C ATOM 654 NE ARG A 43 0.653 8.433 3.100 1.00 0.00 N ATOM 655 CZ ARG A 43 0.634 9.532 3.856 1.00 0.00 C ATOM 656 NH1 ARG A 43 -0.521 10.079 4.213 1.00 0.00 N ATOM 657 NH2 ARG A 43 1.771 10.096 4.241 1.00 0.00 N ATOM 0 H ARG A 43 2.143 5.294 1.940 1.00 0.00 H new ATOM 0 HA ARG A 43 1.195 3.807 4.340 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.834 5.128 4.104 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.554 6.171 4.339 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.525 6.173 1.647 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.169 5.811 1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.949 8.205 1.769 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.318 7.806 3.436 1.00 0.00 H new ATOM 0 HE ARG A 43 1.559 8.065 2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.400 9.659 3.909 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.530 10.919 4.791 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.663 9.690 3.959 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.753 10.936 4.819 1.00 0.00 H new ATOM 671 N CYS A 44 -0.230 2.241 2.959 1.00 0.00 N ATOM 672 CA CYS A 44 -0.754 1.200 2.089 1.00 0.00 C ATOM 673 C CYS A 44 -2.077 1.621 1.494 1.00 0.00 C ATOM 674 O CYS A 44 -3.126 1.520 2.130 1.00 0.00 O ATOM 675 CB CYS A 44 -0.910 -0.140 2.807 1.00 0.00 C ATOM 676 SG CYS A 44 -1.553 -1.469 1.745 1.00 0.00 S ATOM 0 H CYS A 44 -0.380 2.092 3.957 1.00 0.00 H new ATOM 0 HA CYS A 44 -0.024 1.061 1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.058 -0.443 3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.580 -0.011 3.657 1.00 0.00 H new ATOM 681 N CYS A 45 -2.009 2.117 0.280 1.00 0.00 N ATOM 682 CA CYS A 45 -3.190 2.464 -0.469 1.00 0.00 C ATOM 683 C CYS A 45 -3.754 1.213 -1.120 1.00 0.00 C ATOM 684 O CYS A 45 -3.375 0.840 -2.232 1.00 0.00 O ATOM 685 CB CYS A 45 -2.845 3.526 -1.501 1.00 0.00 C ATOM 686 SG CYS A 45 -2.127 5.029 -0.757 1.00 0.00 S ATOM 0 H CYS A 45 -1.133 2.290 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.951 2.877 0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.140 3.111 -2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.745 3.794 -2.054 1.00 0.00 H new ATOM 691 N ARG A 46 -4.626 0.546 -0.387 1.00 0.00 N ATOM 692 CA ARG A 46 -5.232 -0.688 -0.842 1.00 0.00 C ATOM 693 C ARG A 46 -6.332 -0.391 -1.832 1.00 0.00 C ATOM 694 O ARG A 46 -7.107 0.543 -1.639 1.00 0.00 O ATOM 695 CB ARG A 46 -5.812 -1.471 0.335 1.00 0.00 C ATOM 696 CG ARG A 46 -4.772 -1.905 1.350 1.00 0.00 C ATOM 697 CD ARG A 46 -5.371 -2.758 2.461 1.00 0.00 C ATOM 698 NE ARG A 46 -5.619 -4.136 2.052 1.00 0.00 N ATOM 699 CZ ARG A 46 -5.849 -5.131 2.911 1.00 0.00 C ATOM 700 NH1 ARG A 46 -5.845 -4.896 4.218 1.00 0.00 N ATOM 701 NH2 ARG A 46 -6.071 -6.362 2.466 1.00 0.00 N ATOM 0 H ARG A 46 -4.933 0.845 0.539 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.459 -1.289 -1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.561 -0.857 0.835 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.326 -2.354 -0.045 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.987 -2.468 0.845 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.302 -1.023 1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.697 -2.755 3.317 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.308 -2.309 2.791 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.616 -4.351 1.055 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.666 -3.954 4.566 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.021 -5.657 4.874 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.066 -6.551 1.464 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.246 -7.119 3.127 1.00 0.00 H new ATOM 715 N PRO A 47 -6.418 -1.185 -2.902 1.00 0.00 N ATOM 716 CA PRO A 47 -7.491 -1.057 -3.876 1.00 0.00 C ATOM 717 C PRO A 47 -8.825 -1.262 -3.185 1.00 0.00 C ATOM 718 O PRO A 47 -8.997 -2.240 -2.465 1.00 0.00 O ATOM 719 CB PRO A 47 -7.211 -2.174 -4.893 1.00 0.00 C ATOM 720 CG PRO A 47 -6.260 -3.105 -4.218 1.00 0.00 C ATOM 721 CD PRO A 47 -5.497 -2.286 -3.217 1.00 0.00 C ATOM 0 HA PRO A 47 -7.532 -0.078 -4.353 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.130 -2.688 -5.173 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -6.780 -1.770 -5.809 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.796 -3.917 -3.727 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.584 -3.561 -4.942 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.248 -2.867 -2.329 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.558 -1.918 -3.631 1.00 0.00 H new ATOM 729 N GLY A 48 -9.754 -0.334 -3.377 1.00 0.00 N ATOM 730 CA GLY A 48 -11.039 -0.402 -2.688 1.00 0.00 C ATOM 731 C GLY A 48 -11.833 -1.669 -2.989 1.00 0.00 C ATOM 732 O GLY A 48 -12.927 -1.866 -2.460 1.00 0.00 O ATOM 0 H GLY A 48 -9.645 0.468 -3.998 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -10.868 -0.338 -1.613 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.637 0.465 -2.968 1.00 0.00 H new ATOM 736 N ARG A 49 -11.277 -2.534 -3.821 1.00 0.00 N ATOM 737 CA ARG A 49 -11.916 -3.795 -4.166 1.00 0.00 C ATOM 738 C ARG A 49 -10.961 -4.980 -3.991 1.00 0.00 C ATOM 739 O ARG A 49 -11.113 -6.007 -4.651 1.00 0.00 O ATOM 740 CB ARG A 49 -12.475 -3.749 -5.597 1.00 0.00 C ATOM 741 CG ARG A 49 -11.638 -2.943 -6.589 1.00 0.00 C ATOM 742 CD ARG A 49 -10.258 -3.543 -6.815 1.00 0.00 C ATOM 743 NE ARG A 49 -10.332 -4.918 -7.307 1.00 0.00 N ATOM 744 CZ ARG A 49 -9.423 -5.477 -8.105 1.00 0.00 C ATOM 745 NH1 ARG A 49 -8.387 -4.771 -8.542 1.00 0.00 N ATOM 746 NH2 ARG A 49 -9.559 -6.743 -8.474 1.00 0.00 N ATOM 0 H ARG A 49 -10.376 -2.384 -4.274 1.00 0.00 H new ATOM 0 HA ARG A 49 -12.747 -3.941 -3.476 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.568 -4.770 -5.968 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -13.480 -3.328 -5.566 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -12.165 -2.886 -7.541 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -11.530 -1.922 -6.222 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.709 -2.931 -7.531 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -9.696 -3.522 -5.881 1.00 0.00 H new ATOM 0 HE ARG A 49 -11.130 -5.485 -7.021 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.283 -3.794 -8.267 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.695 -5.205 -9.153 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -10.358 -7.286 -8.147 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.865 -7.174 -9.085 1.00 0.00 H new