USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=16 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 3 GLN :FLIP amide:sc= -0.12 F(o=-1.6!,f=-0.15) USER MOD Set 1.3: A 16 ASN : amide:sc= -0.0306 K(o=-0.15,f=-1.4) USER MOD Single : A 1 SER N :NH3+ 154:sc= 0.0067 (180deg=0) USER MOD Single : A 1 SER OG : rot -100:sc= -1.34 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 44:sc= 0.852 USER MOD Single : A 12 HIS : +bothHN:sc= -4.83! C(o=-4.8!,f=-9.1!) USER MOD Single : A 13 SER OG : rot 160:sc= 0.0017 USER MOD Single : A 17 ASN :FLIP amide:sc= -0.422 F(o=-3.3,f=-0.42) 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= -0.483 X(o=-0.48,f=-0.0017) USER MOD Single : A 30 TYR OH : rot 180:sc= -0.346 USER MOD Single : A 31 THR OG1 : rot -35:sc= 0.548 USER MOD Single : A 35 ASN : amide:sc= -3.6! C(o=-3.6!,f=-7.7!) USER MOD Single : A 36 ASN :FLIP amide:sc= -1.82! F(o=-2.8,f=-1.8!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot -119:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.888 -3.558 2.167 1.00 0.00 N ATOM 2 CA SER A 1 10.045 -4.017 1.045 1.00 0.00 C ATOM 3 C SER A 1 9.351 -5.329 1.386 1.00 0.00 C ATOM 4 O SER A 1 9.948 -6.398 1.304 1.00 0.00 O ATOM 5 CB SER A 1 10.898 -4.171 -0.205 1.00 0.00 C ATOM 6 OG SER A 1 11.504 -2.936 -0.547 1.00 0.00 O ATOM 0 H1 SER A 1 11.657 -2.960 1.802 1.00 0.00 H new ATOM 0 H2 SER A 1 10.309 -3.009 2.834 1.00 0.00 H new ATOM 0 H3 SER A 1 11.293 -4.381 2.657 1.00 0.00 H new ATOM 0 HA SER A 1 9.272 -3.271 0.860 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.666 -4.926 -0.038 1.00 0.00 H new ATOM 0 HB3 SER A 1 10.281 -4.522 -1.032 1.00 0.00 H new ATOM 0 HG SER A 1 10.996 -2.512 -1.270 1.00 0.00 H new ATOM 14 N TYR A 2 8.086 -5.219 1.789 1.00 0.00 N ATOM 15 CA TYR A 2 7.243 -6.373 2.094 1.00 0.00 C ATOM 16 C TYR A 2 7.310 -7.418 0.986 1.00 0.00 C ATOM 17 O TYR A 2 7.397 -8.614 1.258 1.00 0.00 O ATOM 18 CB TYR A 2 5.795 -5.912 2.297 1.00 0.00 C ATOM 19 CG TYR A 2 4.796 -7.035 2.462 1.00 0.00 C ATOM 20 CD1 TYR A 2 3.967 -7.409 1.412 1.00 0.00 C ATOM 21 CD2 TYR A 2 4.676 -7.717 3.665 1.00 0.00 C ATOM 22 CE1 TYR A 2 3.049 -8.428 1.555 1.00 0.00 C ATOM 23 CE2 TYR A 2 3.759 -8.741 3.816 1.00 0.00 C ATOM 24 CZ TYR A 2 2.948 -9.091 2.758 1.00 0.00 C ATOM 25 OH TYR A 2 2.033 -10.105 2.901 1.00 0.00 O ATOM 0 H TYR A 2 7.615 -4.323 1.914 1.00 0.00 H new ATOM 0 HA TYR A 2 7.612 -6.835 3.010 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.751 -5.272 3.178 1.00 0.00 H new ATOM 0 HB3 TYR A 2 5.499 -5.302 1.444 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.043 -6.892 0.467 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.309 -7.444 4.496 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.412 -8.705 0.728 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.679 -9.264 4.758 1.00 0.00 H new ATOM 0 HH TYR A 2 2.089 -10.470 3.809 1.00 0.00 H new ATOM 35 N GLN A 3 7.258 -6.962 -0.255 1.00 0.00 N ATOM 36 CA GLN A 3 7.337 -7.858 -1.395 1.00 0.00 C ATOM 37 C GLN A 3 7.944 -7.135 -2.591 1.00 0.00 C ATOM 38 O GLN A 3 7.240 -6.430 -3.320 1.00 0.00 O ATOM 39 CB GLN A 3 5.947 -8.406 -1.728 1.00 0.00 C ATOM 40 CG GLN A 3 5.953 -9.498 -2.786 1.00 0.00 C ATOM 41 CD GLN A 3 4.659 -10.293 -2.815 1.00 0.00 C ATOM 42 OE1 GLN A 3 4.062 -10.506 -1.652 1.00 0.00 O flip ATOM 43 NE2 GLN A 3 4.216 -10.739 -3.873 1.00 0.00 N flip ATOM 0 H GLN A 3 7.161 -5.976 -0.498 1.00 0.00 H new ATOM 0 HA GLN A 3 7.984 -8.699 -1.146 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.494 -8.798 -0.817 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.316 -7.586 -2.070 1.00 0.00 H new ATOM 0 HG2 GLN A 3 6.121 -9.049 -3.765 1.00 0.00 H new ATOM 0 HG3 GLN A 3 6.787 -10.175 -2.599 1.00 0.00 H new ATOM 0 HE21 GLN A 3 4.704 -10.553 -4.749 1.00 0.00 H new ATOM 0 HE22 GLN A 3 3.360 -11.294 -3.874 1.00 0.00 H new ATOM 52 N ARG A 4 9.262 -7.293 -2.746 1.00 0.00 N ATOM 53 CA ARG A 4 10.024 -6.725 -3.863 1.00 0.00 C ATOM 54 C ARG A 4 10.148 -5.201 -3.759 1.00 0.00 C ATOM 55 O ARG A 4 9.246 -4.514 -3.271 1.00 0.00 O ATOM 56 CB ARG A 4 9.389 -7.115 -5.204 1.00 0.00 C ATOM 57 CG ARG A 4 10.206 -6.705 -6.421 1.00 0.00 C ATOM 58 CD ARG A 4 9.437 -6.927 -7.714 1.00 0.00 C ATOM 59 NE ARG A 4 8.938 -8.297 -7.824 1.00 0.00 N ATOM 60 CZ ARG A 4 8.820 -8.961 -8.973 1.00 0.00 C ATOM 61 NH1 ARG A 4 9.108 -8.366 -10.123 1.00 0.00 N ATOM 62 NH2 ARG A 4 8.399 -10.219 -8.967 1.00 0.00 N ATOM 0 H ARG A 4 9.837 -7.825 -2.092 1.00 0.00 H new ATOM 0 HA ARG A 4 11.030 -7.141 -3.810 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.244 -8.195 -5.224 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.401 -6.659 -5.272 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.482 -5.654 -6.337 1.00 0.00 H new ATOM 0 HG3 ARG A 4 11.134 -7.277 -6.446 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.600 -6.231 -7.762 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.084 -6.707 -8.563 1.00 0.00 H new ATOM 0 HE ARG A 4 8.663 -8.775 -6.966 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.422 -7.395 -10.131 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.016 -8.879 -11.000 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.167 -10.675 -8.085 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.307 -10.730 -9.845 1.00 0.00 H new ATOM 76 N ILE A 5 11.277 -4.682 -4.220 1.00 0.00 N ATOM 77 CA ILE A 5 11.497 -3.247 -4.293 1.00 0.00 C ATOM 78 C ILE A 5 10.982 -2.763 -5.637 1.00 0.00 C ATOM 79 O ILE A 5 11.653 -2.904 -6.659 1.00 0.00 O ATOM 80 CB ILE A 5 12.991 -2.883 -4.152 1.00 0.00 C ATOM 81 CG1 ILE A 5 13.595 -3.558 -2.916 1.00 0.00 C ATOM 82 CG2 ILE A 5 13.158 -1.373 -4.068 1.00 0.00 C ATOM 83 CD1 ILE A 5 15.080 -3.312 -2.747 1.00 0.00 C ATOM 0 H ILE A 5 12.062 -5.242 -4.552 1.00 0.00 H new ATOM 0 HA ILE A 5 10.968 -2.768 -3.469 1.00 0.00 H new ATOM 0 HB ILE A 5 13.521 -3.245 -5.033 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.074 -3.201 -2.028 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.419 -4.632 -2.978 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.216 -1.129 -3.969 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.763 -0.912 -4.973 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.615 -0.995 -3.202 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.434 -3.822 -1.851 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.614 -3.695 -3.617 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.263 -2.242 -2.652 1.00 0.00 H new ATOM 95 N ARG A 6 9.777 -2.224 -5.636 1.00 0.00 N ATOM 96 CA ARG A 6 9.058 -1.980 -6.864 1.00 0.00 C ATOM 97 C ARG A 6 9.437 -0.646 -7.507 1.00 0.00 C ATOM 98 O ARG A 6 10.278 -0.605 -8.405 1.00 0.00 O ATOM 99 CB ARG A 6 7.564 -2.031 -6.586 1.00 0.00 C ATOM 100 CG ARG A 6 7.123 -3.221 -5.752 1.00 0.00 C ATOM 101 CD ARG A 6 7.203 -4.495 -6.546 1.00 0.00 C ATOM 102 NE ARG A 6 6.597 -5.623 -5.847 1.00 0.00 N ATOM 103 CZ ARG A 6 5.887 -6.577 -6.457 1.00 0.00 C ATOM 104 NH1 ARG A 6 5.669 -6.516 -7.767 1.00 0.00 N ATOM 105 NH2 ARG A 6 5.391 -7.585 -5.752 1.00 0.00 N ATOM 0 H ARG A 6 9.277 -1.947 -4.791 1.00 0.00 H new ATOM 0 HA ARG A 6 9.333 -2.758 -7.576 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.270 -1.115 -6.074 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.030 -2.050 -7.536 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.752 -3.301 -4.865 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.101 -3.068 -5.405 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.704 -4.355 -7.505 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.247 -4.722 -6.760 1.00 0.00 H new ATOM 0 HE ARG A 6 6.722 -5.687 -4.837 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.044 -5.739 -8.311 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.127 -7.246 -8.228 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.552 -7.631 -4.746 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.849 -8.314 -6.216 1.00 0.00 H new ATOM 119 N SER A 7 8.827 0.443 -7.048 1.00 0.00 N ATOM 120 CA SER A 7 9.045 1.742 -7.664 1.00 0.00 C ATOM 121 C SER A 7 10.227 2.452 -7.011 1.00 0.00 C ATOM 122 O SER A 7 11.143 2.914 -7.696 1.00 0.00 O ATOM 123 CB SER A 7 7.779 2.595 -7.556 1.00 0.00 C ATOM 124 OG SER A 7 6.641 1.871 -7.998 1.00 0.00 O ATOM 0 H SER A 7 8.183 0.450 -6.257 1.00 0.00 H new ATOM 0 HA SER A 7 9.277 1.594 -8.719 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.635 2.911 -6.523 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.893 3.500 -8.153 1.00 0.00 H new ATOM 0 HG SER A 7 5.843 2.435 -7.919 1.00 0.00 H new ATOM 130 N ASP A 8 10.208 2.524 -5.689 1.00 0.00 N ATOM 131 CA ASP A 8 11.292 3.139 -4.940 1.00 0.00 C ATOM 132 C ASP A 8 11.594 2.331 -3.690 1.00 0.00 C ATOM 133 O ASP A 8 11.148 1.189 -3.572 1.00 0.00 O ATOM 134 CB ASP A 8 10.976 4.599 -4.583 1.00 0.00 C ATOM 135 CG ASP A 8 9.755 4.767 -3.711 1.00 0.00 C ATOM 136 OD1 ASP A 8 8.770 5.369 -4.184 1.00 0.00 O ATOM 137 OD2 ASP A 8 9.779 4.311 -2.547 1.00 0.00 O ATOM 0 H ASP A 8 9.450 2.162 -5.111 1.00 0.00 H new ATOM 0 HA ASP A 8 12.177 3.144 -5.576 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.837 5.032 -4.073 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.833 5.165 -5.504 1.00 0.00 H new ATOM 142 N HIS A 9 12.336 2.933 -2.765 1.00 0.00 N ATOM 143 CA HIS A 9 12.814 2.254 -1.573 1.00 0.00 C ATOM 144 C HIS A 9 11.698 1.552 -0.809 1.00 0.00 C ATOM 145 O HIS A 9 11.905 0.460 -0.279 1.00 0.00 O ATOM 146 CB HIS A 9 13.519 3.250 -0.657 1.00 0.00 C ATOM 147 CG HIS A 9 14.838 3.720 -1.179 1.00 0.00 C ATOM 148 ND1 HIS A 9 15.986 2.961 -1.118 1.00 0.00 N ATOM 149 CD2 HIS A 9 15.191 4.882 -1.776 1.00 0.00 C ATOM 150 CE1 HIS A 9 16.984 3.635 -1.655 1.00 0.00 C ATOM 151 NE2 HIS A 9 16.530 4.801 -2.061 1.00 0.00 N ATOM 0 H HIS A 9 12.622 3.910 -2.825 1.00 0.00 H new ATOM 0 HA HIS A 9 13.513 1.485 -1.901 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.870 4.113 -0.506 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.669 2.789 0.319 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.540 5.717 -1.988 1.00 0.00 H new ATOM 0 HE1 HIS A 9 18.003 3.288 -1.746 1.00 0.00 H new ATOM 0 HE2 HIS A 9 17.084 5.527 -2.514 1.00 0.00 H new ATOM 160 N ASP A 10 10.518 2.153 -0.754 1.00 0.00 N ATOM 161 CA ASP A 10 9.428 1.544 0.003 1.00 0.00 C ATOM 162 C ASP A 10 8.129 1.544 -0.771 1.00 0.00 C ATOM 163 O ASP A 10 7.105 1.100 -0.267 1.00 0.00 O ATOM 164 CB ASP A 10 9.199 2.229 1.346 1.00 0.00 C ATOM 165 CG ASP A 10 9.060 1.215 2.465 1.00 0.00 C ATOM 166 OD1 ASP A 10 8.011 0.538 2.545 1.00 0.00 O ATOM 167 OD2 ASP A 10 10.013 1.067 3.258 1.00 0.00 O ATOM 0 H ASP A 10 10.291 3.037 -1.210 1.00 0.00 H new ATOM 0 HA ASP A 10 9.740 0.515 0.181 1.00 0.00 H new ATOM 0 HB2 ASP A 10 10.031 2.900 1.561 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.300 2.843 1.295 1.00 0.00 H new ATOM 172 N SER A 11 8.147 2.048 -1.984 1.00 0.00 N ATOM 173 CA SER A 11 6.962 1.995 -2.810 1.00 0.00 C ATOM 174 C SER A 11 6.826 0.597 -3.398 1.00 0.00 C ATOM 175 O SER A 11 7.308 0.312 -4.497 1.00 0.00 O ATOM 176 CB SER A 11 7.029 3.039 -3.909 1.00 0.00 C ATOM 177 OG SER A 11 5.752 3.261 -4.489 1.00 0.00 O ATOM 0 H SER A 11 8.957 2.493 -2.416 1.00 0.00 H new ATOM 0 HA SER A 11 6.085 2.214 -2.200 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.413 3.974 -3.502 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.729 2.715 -4.679 1.00 0.00 H new ATOM 0 HG SER A 11 5.077 3.321 -3.781 1.00 0.00 H new ATOM 183 N HIS A 12 6.204 -0.281 -2.628 1.00 0.00 N ATOM 184 CA HIS A 12 6.016 -1.665 -3.023 1.00 0.00 C ATOM 185 C HIS A 12 4.581 -2.082 -2.814 1.00 0.00 C ATOM 186 O HIS A 12 3.761 -1.302 -2.336 1.00 0.00 O ATOM 187 CB HIS A 12 6.921 -2.605 -2.212 1.00 0.00 C ATOM 188 CG HIS A 12 6.867 -2.395 -0.714 1.00 0.00 C ATOM 189 ND1 HIS A 12 5.885 -2.919 0.102 1.00 0.00 N ATOM 190 CD2 HIS A 12 7.681 -1.694 0.108 1.00 0.00 C ATOM 191 CE1 HIS A 12 6.107 -2.537 1.354 1.00 0.00 C ATOM 192 NE2 HIS A 12 7.191 -1.794 1.382 1.00 0.00 N ATOM 0 H HIS A 12 5.816 -0.053 -1.713 1.00 0.00 H new ATOM 0 HA HIS A 12 6.277 -1.738 -4.079 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.642 -3.636 -2.431 1.00 0.00 H new ATOM 0 HB3 HIS A 12 7.950 -2.475 -2.547 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.111 -3.507 -0.208 1.00 0.00 H new ATOM 0 HD2 HIS A 12 8.565 -1.149 -0.190 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.498 -2.794 2.208 1.00 0.00 H new ATOM 0 HE2 HIS A 12 7.598 -1.365 2.213 1.00 0.00 H new ATOM 201 N SER A 13 4.287 -3.314 -3.173 1.00 0.00 N ATOM 202 CA SER A 13 2.997 -3.889 -2.890 1.00 0.00 C ATOM 203 C SER A 13 2.950 -4.349 -1.443 1.00 0.00 C ATOM 204 O SER A 13 3.977 -4.703 -0.851 1.00 0.00 O ATOM 205 CB SER A 13 2.720 -5.058 -3.835 1.00 0.00 C ATOM 206 OG SER A 13 3.783 -5.994 -3.813 1.00 0.00 O ATOM 0 H SER A 13 4.930 -3.936 -3.663 1.00 0.00 H new ATOM 0 HA SER A 13 2.226 -3.135 -3.046 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.791 -5.551 -3.547 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.581 -4.685 -4.850 1.00 0.00 H new ATOM 0 HG SER A 13 3.466 -6.857 -4.152 1.00 0.00 H new ATOM 212 N CYS A 14 1.776 -4.301 -0.868 1.00 0.00 N ATOM 213 CA CYS A 14 1.565 -4.793 0.467 1.00 0.00 C ATOM 214 C CYS A 14 0.259 -5.554 0.507 1.00 0.00 C ATOM 215 O CYS A 14 -0.481 -5.564 -0.479 1.00 0.00 O ATOM 216 CB CYS A 14 1.560 -3.644 1.468 1.00 0.00 C ATOM 217 SG CYS A 14 0.267 -2.403 1.172 1.00 0.00 S ATOM 0 H CYS A 14 0.941 -3.920 -1.312 1.00 0.00 H new ATOM 0 HA CYS A 14 2.379 -5.463 0.744 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.434 -4.052 2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.532 -3.152 1.444 1.00 0.00 H new ATOM 222 N ALA A 15 -0.002 -6.214 1.624 1.00 0.00 N ATOM 223 CA ALA A 15 -1.195 -7.041 1.784 1.00 0.00 C ATOM 224 C ALA A 15 -1.333 -8.070 0.662 1.00 0.00 C ATOM 225 O ALA A 15 -2.426 -8.556 0.393 1.00 0.00 O ATOM 226 CB ALA A 15 -2.439 -6.169 1.853 1.00 0.00 C ATOM 0 H ALA A 15 0.603 -6.194 2.445 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.088 -7.588 2.720 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.320 -6.800 1.972 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.361 -5.491 2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.529 -5.590 0.934 1.00 0.00 H new ATOM 232 N ASN A 16 -0.211 -8.369 0.002 1.00 0.00 N ATOM 233 CA ASN A 16 -0.162 -9.344 -1.080 1.00 0.00 C ATOM 234 C ASN A 16 -1.051 -8.920 -2.236 1.00 0.00 C ATOM 235 O ASN A 16 -2.069 -9.548 -2.510 1.00 0.00 O ATOM 236 CB ASN A 16 -0.536 -10.733 -0.562 1.00 0.00 C ATOM 237 CG ASN A 16 0.523 -11.277 0.375 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.715 -11.025 0.196 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.106 -12.000 1.397 1.00 0.00 N ATOM 0 H ASN A 16 0.690 -7.938 0.207 1.00 0.00 H new ATOM 0 HA ASN A 16 0.859 -9.391 -1.458 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.493 -10.684 -0.043 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.665 -11.414 -1.403 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.779 -12.369 2.069 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.889 -12.190 1.515 1.00 0.00 H new ATOM 246 N ASN A 17 -0.641 -7.826 -2.888 1.00 0.00 N ATOM 247 CA ASN A 17 -1.362 -7.209 -4.009 1.00 0.00 C ATOM 248 C ASN A 17 -2.420 -6.240 -3.504 1.00 0.00 C ATOM 249 O ASN A 17 -2.661 -5.197 -4.112 1.00 0.00 O ATOM 250 CB ASN A 17 -2.019 -8.251 -4.936 1.00 0.00 C ATOM 251 CG ASN A 17 -3.431 -7.843 -5.328 1.00 0.00 C ATOM 252 OD1 ASN A 17 -4.382 -8.128 -4.445 1.00 0.00 O flip ATOM 253 ND2 ASN A 17 -3.655 -7.256 -6.385 1.00 0.00 N flip ATOM 0 H ASN A 17 0.219 -7.334 -2.647 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.617 -6.667 -4.592 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.413 -8.373 -5.834 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.045 -9.219 -4.435 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.891 -7.060 -7.031 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.605 -6.965 -6.616 1.00 0.00 H new ATOM 260 N ARG A 18 -3.030 -6.578 -2.376 1.00 0.00 N ATOM 261 CA ARG A 18 -4.195 -5.866 -1.891 1.00 0.00 C ATOM 262 C ARG A 18 -3.825 -4.543 -1.248 1.00 0.00 C ATOM 263 O ARG A 18 -4.606 -3.991 -0.494 1.00 0.00 O ATOM 264 CB ARG A 18 -4.961 -6.738 -0.895 1.00 0.00 C ATOM 265 CG ARG A 18 -5.605 -7.952 -1.538 1.00 0.00 C ATOM 266 CD ARG A 18 -4.750 -9.202 -1.449 1.00 0.00 C ATOM 267 NE ARG A 18 -4.822 -9.842 -0.144 1.00 0.00 N ATOM 268 CZ ARG A 18 -5.257 -11.087 0.046 1.00 0.00 C ATOM 269 NH1 ARG A 18 -5.681 -11.812 -0.981 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.267 -11.606 1.263 1.00 0.00 N ATOM 0 H ARG A 18 -2.731 -7.348 -1.778 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.830 -5.646 -2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.279 -7.068 -0.111 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.733 -6.137 -0.414 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.565 -8.142 -1.059 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.810 -7.734 -2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.069 -9.910 -2.214 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.713 -8.944 -1.665 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.523 -9.307 0.671 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.675 -11.417 -1.921 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.013 -12.765 -0.830 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.942 -11.053 2.056 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.600 -12.559 1.408 1.00 0.00 H new ATOM 284 N GLY A 19 -2.650 -4.040 -1.573 1.00 0.00 N ATOM 285 CA GLY A 19 -2.147 -2.822 -0.981 1.00 0.00 C ATOM 286 C GLY A 19 -0.967 -2.275 -1.762 1.00 0.00 C ATOM 287 O GLY A 19 -0.160 -3.051 -2.275 1.00 0.00 O ATOM 0 H GLY A 19 -2.021 -4.465 -2.254 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.941 -2.076 -0.948 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.847 -3.013 0.049 1.00 0.00 H new ATOM 291 N TRP A 20 -0.868 -0.957 -1.890 1.00 0.00 N ATOM 292 CA TRP A 20 0.333 -0.355 -2.459 1.00 0.00 C ATOM 293 C TRP A 20 0.841 0.763 -1.569 1.00 0.00 C ATOM 294 O TRP A 20 0.066 1.541 -1.017 1.00 0.00 O ATOM 295 CB TRP A 20 0.129 0.209 -3.868 1.00 0.00 C ATOM 296 CG TRP A 20 1.451 0.482 -4.525 1.00 0.00 C ATOM 297 CD1 TRP A 20 2.120 1.670 -4.557 1.00 0.00 C ATOM 298 CD2 TRP A 20 2.298 -0.465 -5.188 1.00 0.00 C ATOM 299 NE1 TRP A 20 3.316 1.529 -5.198 1.00 0.00 N ATOM 300 CE2 TRP A 20 3.451 0.229 -5.601 1.00 0.00 C ATOM 301 CE3 TRP A 20 2.195 -1.828 -5.479 1.00 0.00 C ATOM 302 CZ2 TRP A 20 4.489 -0.395 -6.281 1.00 0.00 C ATOM 303 CZ3 TRP A 20 3.231 -2.444 -6.154 1.00 0.00 C ATOM 304 CH2 TRP A 20 4.361 -1.728 -6.546 1.00 0.00 C ATOM 0 H TRP A 20 -1.591 -0.294 -1.613 1.00 0.00 H new ATOM 0 HA TRP A 20 1.059 -1.165 -2.525 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.443 -0.498 -4.469 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.454 1.128 -3.817 1.00 0.00 H new ATOM 0 HD1 TRP A 20 1.754 2.594 -4.134 1.00 0.00 H new ATOM 0 HE1 TRP A 20 3.998 2.272 -5.352 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.322 -2.389 -5.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 5.366 0.155 -6.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.164 -3.498 -6.382 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.154 -2.240 -7.072 1.00 0.00 H new ATOM 315 N CYS A 21 2.149 0.841 -1.460 1.00 0.00 N ATOM 316 CA CYS A 21 2.801 1.892 -0.709 1.00 0.00 C ATOM 317 C CYS A 21 2.895 3.164 -1.540 1.00 0.00 C ATOM 318 O CYS A 21 3.861 3.371 -2.278 1.00 0.00 O ATOM 319 CB CYS A 21 4.186 1.422 -0.307 1.00 0.00 C ATOM 320 SG CYS A 21 4.187 -0.193 0.524 1.00 0.00 S ATOM 0 H CYS A 21 2.792 0.176 -1.890 1.00 0.00 H new ATOM 0 HA CYS A 21 2.216 2.116 0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.814 1.365 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.635 2.163 0.354 1.00 0.00 H new ATOM 325 N ARG A 22 1.883 4.007 -1.418 1.00 0.00 N ATOM 326 CA ARG A 22 1.828 5.256 -2.160 1.00 0.00 C ATOM 327 C ARG A 22 1.929 6.430 -1.197 1.00 0.00 C ATOM 328 O ARG A 22 1.595 6.302 -0.015 1.00 0.00 O ATOM 329 CB ARG A 22 0.510 5.365 -2.930 1.00 0.00 C ATOM 330 CG ARG A 22 0.210 4.210 -3.861 1.00 0.00 C ATOM 331 CD ARG A 22 -1.128 4.416 -4.547 1.00 0.00 C ATOM 332 NE ARG A 22 -1.667 3.197 -5.139 1.00 0.00 N ATOM 333 CZ ARG A 22 -1.244 2.652 -6.277 1.00 0.00 C ATOM 334 NH1 ARG A 22 -0.191 3.144 -6.919 1.00 0.00 N ATOM 335 NH2 ARG A 22 -1.883 1.606 -6.776 1.00 0.00 N ATOM 0 H ARG A 22 1.082 3.847 -0.807 1.00 0.00 H new ATOM 0 HA ARG A 22 2.660 5.274 -2.864 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.305 5.453 -2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.523 6.286 -3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.999 4.123 -4.608 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.198 3.276 -3.299 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.843 4.807 -3.823 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.017 5.171 -5.325 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.425 2.727 -4.644 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.306 3.951 -6.541 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.121 2.715 -7.790 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.693 1.223 -6.289 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.565 1.182 -7.648 1.00 0.00 H new ATOM 349 N PRO A 23 2.416 7.582 -1.681 1.00 0.00 N ATOM 350 CA PRO A 23 2.450 8.811 -0.891 1.00 0.00 C ATOM 351 C PRO A 23 1.070 9.451 -0.809 1.00 0.00 C ATOM 352 O PRO A 23 0.801 10.279 0.058 1.00 0.00 O ATOM 353 CB PRO A 23 3.409 9.706 -1.672 1.00 0.00 C ATOM 354 CG PRO A 23 3.295 9.246 -3.084 1.00 0.00 C ATOM 355 CD PRO A 23 2.999 7.771 -3.026 1.00 0.00 C ATOM 0 HA PRO A 23 2.761 8.640 0.140 1.00 0.00 H new ATOM 0 HB2 PRO A 23 3.137 10.757 -1.575 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.430 9.606 -1.305 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.501 9.782 -3.604 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.219 9.436 -3.630 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.303 7.471 -3.810 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.903 7.176 -3.158 1.00 0.00 H new ATOM 363 N THR A 24 0.206 9.055 -1.731 1.00 0.00 N ATOM 364 CA THR A 24 -1.162 9.530 -1.770 1.00 0.00 C ATOM 365 C THR A 24 -2.057 8.446 -2.367 1.00 0.00 C ATOM 366 O THR A 24 -1.685 7.781 -3.336 1.00 0.00 O ATOM 367 CB THR A 24 -1.281 10.844 -2.581 1.00 0.00 C ATOM 368 OG1 THR A 24 -2.617 11.362 -2.506 1.00 0.00 O ATOM 369 CG2 THR A 24 -0.896 10.636 -4.037 1.00 0.00 C ATOM 0 H THR A 24 0.437 8.394 -2.473 1.00 0.00 H new ATOM 0 HA THR A 24 -1.485 9.747 -0.752 1.00 0.00 H new ATOM 0 HB THR A 24 -0.589 11.563 -2.142 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.675 12.193 -3.022 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.991 11.578 -4.577 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.135 10.287 -4.094 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.556 9.893 -4.485 1.00 0.00 H new ATOM 377 N CYS A 25 -3.211 8.240 -1.757 1.00 0.00 N ATOM 378 CA CYS A 25 -4.138 7.214 -2.201 1.00 0.00 C ATOM 379 C CYS A 25 -5.031 7.741 -3.316 1.00 0.00 C ATOM 380 O CYS A 25 -5.472 8.892 -3.277 1.00 0.00 O ATOM 381 CB CYS A 25 -4.980 6.745 -1.016 1.00 0.00 C ATOM 382 SG CYS A 25 -3.986 6.059 0.355 1.00 0.00 S ATOM 0 H CYS A 25 -3.530 8.773 -0.948 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.573 6.370 -2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.569 7.583 -0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.685 5.987 -1.358 1.00 0.00 H new ATOM 387 N PHE A 26 -5.299 6.898 -4.307 1.00 0.00 N ATOM 388 CA PHE A 26 -6.122 7.297 -5.439 1.00 0.00 C ATOM 389 C PHE A 26 -7.597 7.195 -5.074 1.00 0.00 C ATOM 390 O PHE A 26 -7.950 6.648 -4.027 1.00 0.00 O ATOM 391 CB PHE A 26 -5.815 6.430 -6.661 1.00 0.00 C ATOM 392 CG PHE A 26 -4.437 6.639 -7.221 1.00 0.00 C ATOM 393 CD1 PHE A 26 -4.090 7.845 -7.807 1.00 0.00 C ATOM 394 CD2 PHE A 26 -3.490 5.630 -7.166 1.00 0.00 C ATOM 395 CE1 PHE A 26 -2.825 8.041 -8.326 1.00 0.00 C ATOM 396 CE2 PHE A 26 -2.224 5.820 -7.685 1.00 0.00 C ATOM 397 CZ PHE A 26 -1.891 7.027 -8.265 1.00 0.00 C ATOM 0 H PHE A 26 -4.959 5.937 -4.348 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.891 8.333 -5.688 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.931 5.381 -6.389 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.549 6.641 -7.439 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.817 8.642 -7.859 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.744 4.684 -6.712 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.567 8.987 -8.779 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.495 5.024 -7.637 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.901 7.178 -8.670 1.00 0.00 H new ATOM 407 N SER A 27 -8.458 7.702 -5.950 1.00 0.00 N ATOM 408 CA SER A 27 -9.890 7.799 -5.669 1.00 0.00 C ATOM 409 C SER A 27 -10.600 6.454 -5.838 1.00 0.00 C ATOM 410 O SER A 27 -11.763 6.397 -6.240 1.00 0.00 O ATOM 411 CB SER A 27 -10.523 8.852 -6.581 1.00 0.00 C ATOM 412 OG SER A 27 -9.891 10.113 -6.419 1.00 0.00 O ATOM 0 H SER A 27 -8.188 8.055 -6.868 1.00 0.00 H new ATOM 0 HA SER A 27 -10.008 8.097 -4.627 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.444 8.533 -7.620 1.00 0.00 H new ATOM 0 HB3 SER A 27 -11.586 8.942 -6.355 1.00 0.00 H new ATOM 0 HG SER A 27 -10.312 10.769 -7.013 1.00 0.00 H new ATOM 418 N HIS A 28 -9.896 5.379 -5.516 1.00 0.00 N ATOM 419 CA HIS A 28 -10.453 4.036 -5.583 1.00 0.00 C ATOM 420 C HIS A 28 -9.750 3.142 -4.569 1.00 0.00 C ATOM 421 O HIS A 28 -9.767 1.918 -4.680 1.00 0.00 O ATOM 422 CB HIS A 28 -10.312 3.448 -6.998 1.00 0.00 C ATOM 423 CG HIS A 28 -8.898 3.133 -7.409 1.00 0.00 C ATOM 424 ND1 HIS A 28 -8.450 1.850 -7.630 1.00 0.00 N ATOM 425 CD2 HIS A 28 -7.840 3.941 -7.649 1.00 0.00 C ATOM 426 CE1 HIS A 28 -7.181 1.885 -7.989 1.00 0.00 C ATOM 427 NE2 HIS A 28 -6.785 3.140 -8.009 1.00 0.00 N ATOM 0 H HIS A 28 -8.926 5.412 -5.202 1.00 0.00 H new ATOM 0 HA HIS A 28 -11.516 4.088 -5.347 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.906 2.536 -7.059 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.736 4.152 -7.714 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.828 5.018 -7.572 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -6.569 1.027 -8.227 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -5.849 3.464 -8.252 1.00 0.00 H new ATOM 436 N GLU A 29 -9.123 3.768 -3.585 1.00 0.00 N ATOM 437 CA GLU A 29 -8.312 3.048 -2.617 1.00 0.00 C ATOM 438 C GLU A 29 -8.593 3.538 -1.204 1.00 0.00 C ATOM 439 O GLU A 29 -9.366 4.480 -1.007 1.00 0.00 O ATOM 440 CB GLU A 29 -6.831 3.236 -2.933 1.00 0.00 C ATOM 441 CG GLU A 29 -6.428 2.761 -4.318 1.00 0.00 C ATOM 442 CD GLU A 29 -4.972 3.029 -4.618 1.00 0.00 C ATOM 443 OE1 GLU A 29 -4.530 4.181 -4.426 1.00 0.00 O ATOM 444 OE2 GLU A 29 -4.268 2.092 -5.057 1.00 0.00 O ATOM 0 H GLU A 29 -9.161 4.776 -3.436 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.568 1.990 -2.679 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.581 4.292 -2.836 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.241 2.699 -2.190 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.623 1.692 -4.403 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.047 3.259 -5.064 1.00 0.00 H new ATOM 451 N TYR A 30 -7.961 2.897 -0.232 1.00 0.00 N ATOM 452 CA TYR A 30 -8.105 3.271 1.164 1.00 0.00 C ATOM 453 C TYR A 30 -6.798 3.014 1.914 1.00 0.00 C ATOM 454 O TYR A 30 -6.041 2.114 1.556 1.00 0.00 O ATOM 455 CB TYR A 30 -9.263 2.491 1.803 1.00 0.00 C ATOM 456 CG TYR A 30 -9.052 0.991 1.910 1.00 0.00 C ATOM 457 CD1 TYR A 30 -8.425 0.445 3.028 1.00 0.00 C ATOM 458 CD2 TYR A 30 -9.505 0.115 0.920 1.00 0.00 C ATOM 459 CE1 TYR A 30 -8.258 -0.916 3.163 1.00 0.00 C ATOM 460 CE2 TYR A 30 -9.335 -1.250 1.047 1.00 0.00 C ATOM 461 CZ TYR A 30 -8.717 -1.762 2.172 1.00 0.00 C ATOM 462 OH TYR A 30 -8.560 -3.125 2.305 1.00 0.00 O ATOM 0 H TYR A 30 -7.336 2.106 -0.389 1.00 0.00 H new ATOM 0 HA TYR A 30 -8.333 4.335 1.226 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -9.440 2.889 2.802 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -10.167 2.674 1.222 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.062 1.102 3.805 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -9.995 0.511 0.043 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.771 -1.319 4.039 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -9.684 -1.914 0.270 1.00 0.00 H new ATOM 0 HH TYR A 30 -8.938 -3.576 1.521 1.00 0.00 H new ATOM 472 N THR A 31 -6.527 3.809 2.940 1.00 0.00 N ATOM 473 CA THR A 31 -5.305 3.658 3.713 1.00 0.00 C ATOM 474 C THR A 31 -5.441 2.549 4.734 1.00 0.00 C ATOM 475 O THR A 31 -6.162 2.685 5.724 1.00 0.00 O ATOM 476 CB THR A 31 -4.935 4.954 4.458 1.00 0.00 C ATOM 477 OG1 THR A 31 -4.927 6.065 3.550 1.00 0.00 O ATOM 478 CG2 THR A 31 -3.570 4.829 5.123 1.00 0.00 C ATOM 0 H THR A 31 -7.137 4.564 3.255 1.00 0.00 H new ATOM 0 HA THR A 31 -4.518 3.416 2.999 1.00 0.00 H new ATOM 0 HB THR A 31 -5.686 5.124 5.230 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.599 5.770 2.675 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.332 5.757 5.642 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.588 4.007 5.839 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.812 4.633 4.364 1.00 0.00 H new ATOM 486 N ASP A 32 -4.764 1.450 4.484 1.00 0.00 N ATOM 487 CA ASP A 32 -4.638 0.423 5.488 1.00 0.00 C ATOM 488 C ASP A 32 -3.463 0.772 6.376 1.00 0.00 C ATOM 489 O ASP A 32 -2.387 1.129 5.880 1.00 0.00 O ATOM 490 CB ASP A 32 -4.390 -0.942 4.878 1.00 0.00 C ATOM 491 CG ASP A 32 -4.773 -2.056 5.830 1.00 0.00 C ATOM 492 OD1 ASP A 32 -5.779 -2.750 5.574 1.00 0.00 O ATOM 493 OD2 ASP A 32 -4.084 -2.231 6.849 1.00 0.00 O ATOM 0 H ASP A 32 -4.296 1.247 3.600 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.572 0.377 6.049 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.962 -1.038 3.955 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.337 -1.036 4.611 1.00 0.00 H new ATOM 498 N TRP A 33 -3.667 0.689 7.673 1.00 0.00 N ATOM 499 CA TRP A 33 -2.637 1.033 8.624 1.00 0.00 C ATOM 500 C TRP A 33 -1.850 -0.194 9.080 1.00 0.00 C ATOM 501 O TRP A 33 -0.789 -0.070 9.696 1.00 0.00 O ATOM 502 CB TRP A 33 -3.268 1.781 9.785 1.00 0.00 C ATOM 503 CG TRP A 33 -3.618 3.176 9.377 1.00 0.00 C ATOM 504 CD1 TRP A 33 -4.837 3.662 8.996 1.00 0.00 C ATOM 505 CD2 TRP A 33 -2.698 4.252 9.244 1.00 0.00 C ATOM 506 NE1 TRP A 33 -4.725 4.989 8.657 1.00 0.00 N ATOM 507 CE2 TRP A 33 -3.419 5.373 8.800 1.00 0.00 C ATOM 508 CE3 TRP A 33 -1.330 4.371 9.469 1.00 0.00 C ATOM 509 CZ2 TRP A 33 -2.808 6.603 8.575 1.00 0.00 C ATOM 510 CZ3 TRP A 33 -0.726 5.586 9.241 1.00 0.00 C ATOM 511 CH2 TRP A 33 -1.462 6.687 8.799 1.00 0.00 C ATOM 0 H TRP A 33 -4.545 0.384 8.094 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.908 1.685 8.144 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -4.164 1.258 10.119 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -2.578 1.804 10.629 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -5.752 3.089 8.966 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.490 5.590 8.349 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -0.754 3.526 9.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.375 7.458 8.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.336 5.690 9.407 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -0.957 7.626 8.630 1.00 0.00 H new ATOM 522 N PHE A 34 -2.343 -1.374 8.731 1.00 0.00 N ATOM 523 CA PHE A 34 -1.632 -2.611 9.012 1.00 0.00 C ATOM 524 C PHE A 34 -0.466 -2.729 8.049 1.00 0.00 C ATOM 525 O PHE A 34 0.711 -2.742 8.434 1.00 0.00 O ATOM 526 CB PHE A 34 -2.564 -3.813 8.831 1.00 0.00 C ATOM 527 CG PHE A 34 -1.992 -5.109 9.329 1.00 0.00 C ATOM 528 CD1 PHE A 34 -1.891 -5.356 10.688 1.00 0.00 C ATOM 529 CD2 PHE A 34 -1.563 -6.080 8.440 1.00 0.00 C ATOM 530 CE1 PHE A 34 -1.372 -6.549 11.152 1.00 0.00 C ATOM 531 CE2 PHE A 34 -1.042 -7.275 8.898 1.00 0.00 C ATOM 532 CZ PHE A 34 -0.946 -7.510 10.256 1.00 0.00 C ATOM 0 H PHE A 34 -3.235 -1.500 8.252 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.274 -2.598 10.042 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -3.500 -3.616 9.354 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -2.805 -3.917 7.773 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -2.222 -4.607 11.393 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -1.636 -5.901 7.377 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -1.299 -6.730 12.214 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -0.710 -8.025 8.195 1.00 0.00 H new ATOM 0 HZ PHE A 34 -0.539 -8.443 10.616 1.00 0.00 H new ATOM 542 N ASN A 35 -0.800 -2.769 6.773 1.00 0.00 N ATOM 543 CA ASN A 35 0.202 -2.860 5.747 1.00 0.00 C ATOM 544 C ASN A 35 0.877 -1.506 5.566 1.00 0.00 C ATOM 545 O ASN A 35 1.763 -1.344 4.743 1.00 0.00 O ATOM 546 CB ASN A 35 -0.406 -3.352 4.434 1.00 0.00 C ATOM 547 CG ASN A 35 -1.703 -4.107 4.613 1.00 0.00 C ATOM 548 OD1 ASN A 35 -2.782 -3.556 4.462 1.00 0.00 O ATOM 549 ND2 ASN A 35 -1.597 -5.369 4.951 1.00 0.00 N ATOM 0 H ASN A 35 -1.760 -2.739 6.430 1.00 0.00 H new ATOM 0 HA ASN A 35 0.955 -3.587 6.052 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.580 -2.497 3.781 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.313 -3.997 3.929 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.436 -5.930 5.098 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -0.675 -5.790 5.067 1.00 0.00 H new ATOM 556 N ASN A 36 0.445 -0.526 6.350 1.00 0.00 N ATOM 557 CA ASN A 36 1.141 0.749 6.421 1.00 0.00 C ATOM 558 C ASN A 36 2.420 0.563 7.215 1.00 0.00 C ATOM 559 O ASN A 36 3.432 1.205 6.951 1.00 0.00 O ATOM 560 CB ASN A 36 0.263 1.809 7.079 1.00 0.00 C ATOM 561 CG ASN A 36 0.742 3.223 6.850 1.00 0.00 C ATOM 562 OD1 ASN A 36 -0.204 4.116 6.656 1.00 0.00 O flip ATOM 563 ND2 ASN A 36 1.935 3.508 6.837 1.00 0.00 N flip ATOM 0 H ASN A 36 -0.382 -0.591 6.943 1.00 0.00 H new ATOM 0 HA ASN A 36 1.376 1.088 5.412 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.754 1.713 6.698 1.00 0.00 H new ATOM 0 HB3 ASN A 36 0.221 1.618 8.151 1.00 0.00 H new ATOM 0 HD21 ASN A 36 2.634 2.782 6.992 1.00 0.00 H new ATOM 0 HD22 ASN A 36 2.228 4.471 6.671 1.00 0.00 H new ATOM 570 N ASP A 37 2.367 -0.349 8.179 1.00 0.00 N ATOM 571 CA ASP A 37 3.533 -0.666 8.989 1.00 0.00 C ATOM 572 C ASP A 37 4.646 -1.239 8.120 1.00 0.00 C ATOM 573 O ASP A 37 5.822 -0.938 8.323 1.00 0.00 O ATOM 574 CB ASP A 37 3.177 -1.660 10.093 1.00 0.00 C ATOM 575 CG ASP A 37 4.353 -1.959 11.002 1.00 0.00 C ATOM 576 OD1 ASP A 37 5.019 -2.999 10.805 1.00 0.00 O ATOM 577 OD2 ASP A 37 4.623 -1.148 11.914 1.00 0.00 O ATOM 0 H ASP A 37 1.529 -0.880 8.417 1.00 0.00 H new ATOM 0 HA ASP A 37 3.881 0.258 9.451 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.355 -1.261 10.687 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.824 -2.588 9.643 1.00 0.00 H new ATOM 582 N VAL A 38 4.268 -2.062 7.141 1.00 0.00 N ATOM 583 CA VAL A 38 5.257 -2.630 6.221 1.00 0.00 C ATOM 584 C VAL A 38 5.766 -1.559 5.268 1.00 0.00 C ATOM 585 O VAL A 38 6.894 -1.618 4.790 1.00 0.00 O ATOM 586 CB VAL A 38 4.716 -3.829 5.400 1.00 0.00 C ATOM 587 CG1 VAL A 38 4.028 -4.838 6.305 1.00 0.00 C ATOM 588 CG2 VAL A 38 3.793 -3.387 4.267 1.00 0.00 C ATOM 0 H VAL A 38 3.304 -2.347 6.965 1.00 0.00 H new ATOM 0 HA VAL A 38 6.069 -3.005 6.843 1.00 0.00 H new ATOM 0 HB VAL A 38 5.575 -4.313 4.936 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.657 -5.670 5.706 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.740 -5.210 7.042 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.193 -4.358 6.816 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.441 -4.263 3.722 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.940 -2.850 4.681 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.339 -2.732 3.588 1.00 0.00 H new ATOM 598 N CYS A 39 4.918 -0.589 4.998 1.00 0.00 N ATOM 599 CA CYS A 39 5.270 0.525 4.138 1.00 0.00 C ATOM 600 C CYS A 39 5.965 1.622 4.941 1.00 0.00 C ATOM 601 O CYS A 39 5.408 2.698 5.148 1.00 0.00 O ATOM 602 CB CYS A 39 4.013 1.085 3.476 1.00 0.00 C ATOM 603 SG CYS A 39 3.150 -0.109 2.402 1.00 0.00 S ATOM 0 H CYS A 39 3.968 -0.549 5.366 1.00 0.00 H new ATOM 0 HA CYS A 39 5.955 0.169 3.369 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.326 1.424 4.251 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.284 1.960 2.886 1.00 0.00 H new ATOM 608 N GLY A 40 7.178 1.342 5.392 1.00 0.00 N ATOM 609 CA GLY A 40 7.909 2.283 6.230 1.00 0.00 C ATOM 610 C GLY A 40 8.464 3.473 5.470 1.00 0.00 C ATOM 611 O GLY A 40 9.679 3.624 5.344 1.00 0.00 O ATOM 0 H GLY A 40 7.676 0.475 5.193 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.248 2.643 7.019 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.731 1.759 6.718 1.00 0.00 H new ATOM 615 N SER A 41 7.555 4.322 5.000 1.00 0.00 N ATOM 616 CA SER A 41 7.871 5.526 4.230 1.00 0.00 C ATOM 617 C SER A 41 6.592 5.994 3.553 1.00 0.00 C ATOM 618 O SER A 41 6.414 7.171 3.232 1.00 0.00 O ATOM 619 CB SER A 41 8.946 5.253 3.164 1.00 0.00 C ATOM 620 OG SER A 41 9.317 6.437 2.474 1.00 0.00 O ATOM 0 H SER A 41 6.554 4.191 5.146 1.00 0.00 H new ATOM 0 HA SER A 41 8.265 6.288 4.903 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.826 4.818 3.638 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.572 4.519 2.451 1.00 0.00 H new ATOM 0 HG SER A 41 10.002 6.225 1.806 1.00 0.00 H new ATOM 626 N TYR A 42 5.694 5.040 3.365 1.00 0.00 N ATOM 627 CA TYR A 42 4.451 5.259 2.651 1.00 0.00 C ATOM 628 C TYR A 42 3.263 4.798 3.473 1.00 0.00 C ATOM 629 O TYR A 42 3.383 4.542 4.667 1.00 0.00 O ATOM 630 CB TYR A 42 4.502 4.484 1.344 1.00 0.00 C ATOM 631 CG TYR A 42 5.374 5.138 0.310 1.00 0.00 C ATOM 632 CD1 TYR A 42 5.071 6.403 -0.155 1.00 0.00 C ATOM 633 CD2 TYR A 42 6.503 4.509 -0.188 1.00 0.00 C ATOM 634 CE1 TYR A 42 5.869 7.030 -1.078 1.00 0.00 C ATOM 635 CE2 TYR A 42 7.302 5.126 -1.115 1.00 0.00 C ATOM 636 CZ TYR A 42 6.986 6.390 -1.556 1.00 0.00 C ATOM 637 OH TYR A 42 7.796 7.021 -2.464 1.00 0.00 O ATOM 0 H TYR A 42 5.810 4.086 3.707 1.00 0.00 H new ATOM 0 HA TYR A 42 4.332 6.325 2.458 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.871 3.477 1.539 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.492 4.382 0.948 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.190 6.907 0.215 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.757 3.518 0.159 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.620 8.021 -1.427 1.00 0.00 H new ATOM 0 HE2 TYR A 42 8.177 4.621 -1.498 1.00 0.00 H new ATOM 0 HH TYR A 42 7.826 6.500 -3.294 1.00 0.00 H new ATOM 647 N ARG A 43 2.122 4.708 2.821 1.00 0.00 N ATOM 648 CA ARG A 43 0.915 4.209 3.442 1.00 0.00 C ATOM 649 C ARG A 43 0.293 3.188 2.511 1.00 0.00 C ATOM 650 O ARG A 43 0.405 3.327 1.290 1.00 0.00 O ATOM 651 CB ARG A 43 -0.049 5.365 3.720 1.00 0.00 C ATOM 652 CG ARG A 43 -0.590 6.044 2.473 1.00 0.00 C ATOM 653 CD ARG A 43 -0.662 7.550 2.655 1.00 0.00 C ATOM 654 NE ARG A 43 0.667 8.158 2.661 1.00 0.00 N ATOM 655 CZ ARG A 43 0.952 9.324 3.241 1.00 0.00 C ATOM 656 NH1 ARG A 43 0.001 10.009 3.864 1.00 0.00 N ATOM 657 NH2 ARG A 43 2.188 9.808 3.194 1.00 0.00 N ATOM 0 H ARG A 43 2.007 4.979 1.845 1.00 0.00 H new ATOM 0 HA ARG A 43 1.143 3.736 4.397 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.887 4.990 4.307 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.462 6.109 4.332 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.048 5.808 1.621 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.582 5.655 2.245 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.258 7.985 1.853 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.171 7.780 3.591 1.00 0.00 H new ATOM 0 HE ARG A 43 1.423 7.659 2.192 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.951 9.644 3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.222 10.901 4.307 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.922 9.287 2.713 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.404 10.700 3.639 1.00 0.00 H new ATOM 671 N CYS A 44 -0.335 2.155 3.057 1.00 0.00 N ATOM 672 CA CYS A 44 -0.866 1.105 2.210 1.00 0.00 C ATOM 673 C CYS A 44 -2.190 1.529 1.615 1.00 0.00 C ATOM 674 O CYS A 44 -3.249 1.357 2.220 1.00 0.00 O ATOM 675 CB CYS A 44 -1.015 -0.218 2.961 1.00 0.00 C ATOM 676 SG CYS A 44 -1.626 -1.584 1.930 1.00 0.00 S ATOM 0 H CYS A 44 -0.485 2.026 4.058 1.00 0.00 H new ATOM 0 HA CYS A 44 -0.150 0.941 1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.049 -0.497 3.381 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.698 -0.074 3.799 1.00 0.00 H new ATOM 681 N CYS A 45 -2.111 2.117 0.440 1.00 0.00 N ATOM 682 CA CYS A 45 -3.285 2.488 -0.311 1.00 0.00 C ATOM 683 C CYS A 45 -3.872 1.252 -0.963 1.00 0.00 C ATOM 684 O CYS A 45 -3.571 0.928 -2.112 1.00 0.00 O ATOM 685 CB CYS A 45 -2.926 3.543 -1.350 1.00 0.00 C ATOM 686 SG CYS A 45 -2.244 5.066 -0.613 1.00 0.00 S ATOM 0 H CYS A 45 -1.230 2.350 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.032 2.917 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.199 3.126 -2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.815 3.793 -1.929 1.00 0.00 H new ATOM 691 N ARG A 46 -4.673 0.541 -0.191 1.00 0.00 N ATOM 692 CA ARG A 46 -5.301 -0.676 -0.651 1.00 0.00 C ATOM 693 C ARG A 46 -6.413 -0.357 -1.615 1.00 0.00 C ATOM 694 O ARG A 46 -7.251 0.497 -1.335 1.00 0.00 O ATOM 695 CB ARG A 46 -5.875 -1.463 0.523 1.00 0.00 C ATOM 696 CG ARG A 46 -4.832 -1.915 1.523 1.00 0.00 C ATOM 697 CD ARG A 46 -5.402 -2.891 2.538 1.00 0.00 C ATOM 698 NE ARG A 46 -5.523 -4.248 2.024 1.00 0.00 N ATOM 699 CZ ARG A 46 -5.645 -5.314 2.810 1.00 0.00 C ATOM 700 NH1 ARG A 46 -5.703 -5.160 4.129 1.00 0.00 N ATOM 701 NH2 ARG A 46 -5.718 -6.530 2.285 1.00 0.00 N ATOM 0 H ARG A 46 -4.904 0.793 0.770 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.542 -1.277 -1.151 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.613 -0.846 1.036 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.401 -2.338 0.140 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.003 -2.385 0.994 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.428 -1.046 2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.764 -2.900 3.422 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.384 -2.541 2.857 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.514 -4.388 1.014 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.654 -4.226 4.536 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.797 -5.976 4.734 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.681 -6.652 1.273 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.811 -7.343 2.893 1.00 0.00 H new ATOM 715 N PRO A 47 -6.420 -1.024 -2.769 1.00 0.00 N ATOM 716 CA PRO A 47 -7.536 -0.947 -3.696 1.00 0.00 C ATOM 717 C PRO A 47 -8.839 -1.216 -2.965 1.00 0.00 C ATOM 718 O PRO A 47 -8.915 -2.145 -2.161 1.00 0.00 O ATOM 719 CB PRO A 47 -7.253 -2.072 -4.690 1.00 0.00 C ATOM 720 CG PRO A 47 -5.779 -2.286 -4.637 1.00 0.00 C ATOM 721 CD PRO A 47 -5.341 -1.902 -3.253 1.00 0.00 C ATOM 0 HA PRO A 47 -7.632 0.030 -4.170 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.792 -2.980 -4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.574 -1.798 -5.695 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.530 -3.326 -4.848 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.272 -1.679 -5.387 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.222 -2.777 -2.615 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.382 -1.385 -3.267 1.00 0.00 H new ATOM 729 N GLY A 48 -9.854 -0.405 -3.228 1.00 0.00 N ATOM 730 CA GLY A 48 -11.144 -0.600 -2.585 1.00 0.00 C ATOM 731 C GLY A 48 -11.759 -1.957 -2.891 1.00 0.00 C ATOM 732 O GLY A 48 -12.765 -2.341 -2.295 1.00 0.00 O ATOM 0 H GLY A 48 -9.811 0.384 -3.873 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -11.026 -0.495 -1.506 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.828 0.185 -2.909 1.00 0.00 H new ATOM 736 N ARG A 49 -11.147 -2.680 -3.820 1.00 0.00 N ATOM 737 CA ARG A 49 -11.563 -4.046 -4.145 1.00 0.00 C ATOM 738 C ARG A 49 -10.470 -5.055 -3.806 1.00 0.00 C ATOM 739 O ARG A 49 -10.622 -6.247 -4.065 1.00 0.00 O ATOM 740 CB ARG A 49 -11.971 -4.192 -5.618 1.00 0.00 C ATOM 741 CG ARG A 49 -11.266 -3.254 -6.593 1.00 0.00 C ATOM 742 CD ARG A 49 -9.770 -3.515 -6.684 1.00 0.00 C ATOM 743 NE ARG A 49 -9.459 -4.888 -7.083 1.00 0.00 N ATOM 744 CZ ARG A 49 -8.231 -5.309 -7.393 1.00 0.00 C ATOM 745 NH1 ARG A 49 -7.219 -4.448 -7.440 1.00 0.00 N ATOM 746 NH2 ARG A 49 -8.016 -6.586 -7.681 1.00 0.00 N ATOM 0 H ARG A 49 -10.355 -2.344 -4.367 1.00 0.00 H new ATOM 0 HA ARG A 49 -12.439 -4.256 -3.531 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -11.782 -5.219 -5.929 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -13.046 -4.028 -5.697 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.710 -3.364 -7.582 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -11.432 -2.223 -6.282 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.328 -2.824 -7.401 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -9.310 -3.309 -5.718 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.224 -5.561 -7.127 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.379 -3.461 -7.239 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.282 -4.774 -7.677 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.790 -7.250 -7.666 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.076 -6.904 -7.917 1.00 0.00 H new