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 Single : A 1 SER N :NH3+ -146:sc= 0.132 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0822 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0309 K(o=-0.031,f=-3.6!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.651 X(o=-0.65,f=-0.21) USER MOD Single : A 11 SER OG : rot 160:sc= 0.401 USER MOD Single : A 12 HIS : no HE2:sc= -0.6 K(o=-0.6,f=-5.4!) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0526 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.19 F(o=-2.1,f=-0.19) 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= -0.482 X(o=-0.48,f=-0.54) USER MOD Single : A 30 TYR OH : rot 30:sc= 1.1 USER MOD Single : A 31 THR OG1 : rot -34:sc= 0.816 USER MOD Single : A 35 ASN : amide:sc= -1.23 K(o=-1.2,f=-4.8!) USER MOD Single : A 36 ASN : amide:sc= -2.71 K(o=-2.7,f=-10!) USER MOD Single : A 41 SER OG : rot -25:sc= 0.316 USER MOD Single : A 42 TYR OH : rot 31:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.457 -4.084 2.290 1.00 0.00 N ATOM 2 CA SER A 1 10.117 -4.794 1.040 1.00 0.00 C ATOM 3 C SER A 1 9.270 -6.035 1.326 1.00 0.00 C ATOM 4 O SER A 1 9.694 -7.158 1.063 1.00 0.00 O ATOM 5 CB SER A 1 11.406 -5.179 0.312 1.00 0.00 C ATOM 6 OG SER A 1 12.365 -5.700 1.219 1.00 0.00 O ATOM 0 H1 SER A 1 10.491 -3.060 2.110 1.00 0.00 H new ATOM 0 H2 SER A 1 9.735 -4.285 3.011 1.00 0.00 H new ATOM 0 H3 SER A 1 11.385 -4.406 2.631 1.00 0.00 H new ATOM 0 HA SER A 1 9.527 -4.132 0.406 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.187 -5.920 -0.457 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.816 -4.306 -0.195 1.00 0.00 H new ATOM 0 HG SER A 1 13.180 -5.941 0.731 1.00 0.00 H new ATOM 14 N TYR A 2 8.068 -5.821 1.876 1.00 0.00 N ATOM 15 CA TYR A 2 7.126 -6.911 2.142 1.00 0.00 C ATOM 16 C TYR A 2 6.911 -7.759 0.890 1.00 0.00 C ATOM 17 O TYR A 2 6.779 -8.981 0.966 1.00 0.00 O ATOM 18 CB TYR A 2 5.793 -6.330 2.632 1.00 0.00 C ATOM 19 CG TYR A 2 4.729 -7.362 2.936 1.00 0.00 C ATOM 20 CD1 TYR A 2 3.699 -7.602 2.039 1.00 0.00 C ATOM 21 CD2 TYR A 2 4.752 -8.090 4.119 1.00 0.00 C ATOM 22 CE1 TYR A 2 2.720 -8.538 2.308 1.00 0.00 C ATOM 23 CE2 TYR A 2 3.777 -9.029 4.396 1.00 0.00 C ATOM 24 CZ TYR A 2 2.764 -9.249 3.487 1.00 0.00 C ATOM 25 OH TYR A 2 1.792 -10.186 3.755 1.00 0.00 O ATOM 0 H TYR A 2 7.726 -4.899 2.146 1.00 0.00 H new ATOM 0 HA TYR A 2 7.542 -7.555 2.916 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.977 -5.742 3.531 1.00 0.00 H new ATOM 0 HB3 TYR A 2 5.410 -5.645 1.875 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.662 -7.047 1.113 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.544 -7.919 4.833 1.00 0.00 H new ATOM 0 HE1 TYR A 2 1.925 -8.712 1.598 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.808 -9.588 5.320 1.00 0.00 H new ATOM 0 HH TYR A 2 1.968 -10.600 4.626 1.00 0.00 H new ATOM 35 N GLN A 3 6.886 -7.099 -0.259 1.00 0.00 N ATOM 36 CA GLN A 3 6.773 -7.775 -1.537 1.00 0.00 C ATOM 37 C GLN A 3 7.637 -7.065 -2.562 1.00 0.00 C ATOM 38 O GLN A 3 7.119 -6.375 -3.441 1.00 0.00 O ATOM 39 CB GLN A 3 5.320 -7.819 -2.022 1.00 0.00 C ATOM 40 CG GLN A 3 4.419 -8.725 -1.197 1.00 0.00 C ATOM 41 CD GLN A 3 3.006 -8.804 -1.741 1.00 0.00 C ATOM 42 OE1 GLN A 3 2.128 -8.029 -1.357 1.00 0.00 O ATOM 43 NE2 GLN A 3 2.780 -9.745 -2.640 1.00 0.00 N ATOM 0 H GLN A 3 6.943 -6.083 -0.328 1.00 0.00 H new ATOM 0 HA GLN A 3 7.114 -8.803 -1.411 1.00 0.00 H new ATOM 0 HB2 GLN A 3 4.912 -6.808 -2.008 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.304 -8.155 -3.059 1.00 0.00 H new ATOM 0 HG2 GLN A 3 4.848 -9.727 -1.167 1.00 0.00 H new ATOM 0 HG3 GLN A 3 4.388 -8.361 -0.170 1.00 0.00 H new ATOM 0 HE21 GLN A 3 3.536 -10.366 -2.930 1.00 0.00 H new ATOM 0 HE22 GLN A 3 1.850 -9.851 -3.044 1.00 0.00 H new ATOM 52 N ARG A 4 8.954 -7.203 -2.410 1.00 0.00 N ATOM 53 CA ARG A 4 9.917 -6.662 -3.368 1.00 0.00 C ATOM 54 C ARG A 4 9.967 -5.130 -3.323 1.00 0.00 C ATOM 55 O ARG A 4 9.134 -4.483 -2.691 1.00 0.00 O ATOM 56 CB ARG A 4 9.543 -7.129 -4.781 1.00 0.00 C ATOM 57 CG ARG A 4 10.560 -6.803 -5.862 1.00 0.00 C ATOM 58 CD ARG A 4 9.874 -6.508 -7.188 1.00 0.00 C ATOM 59 NE ARG A 4 8.817 -7.474 -7.480 1.00 0.00 N ATOM 60 CZ ARG A 4 8.184 -7.570 -8.650 1.00 0.00 C ATOM 61 NH1 ARG A 4 8.469 -6.732 -9.639 1.00 0.00 N ATOM 62 NH2 ARG A 4 7.256 -8.503 -8.824 1.00 0.00 N ATOM 0 H ARG A 4 9.382 -7.691 -1.623 1.00 0.00 H new ATOM 0 HA ARG A 4 10.907 -7.031 -3.099 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.391 -8.208 -4.761 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.589 -6.678 -5.055 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.156 -5.942 -5.558 1.00 0.00 H new ATOM 0 HG3 ARG A 4 11.248 -7.640 -5.983 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.451 -5.504 -7.163 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.612 -6.523 -7.990 1.00 0.00 H new ATOM 0 HE ARG A 4 8.545 -8.119 -6.738 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.176 -6.009 -9.507 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.981 -6.811 -10.531 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.029 -9.144 -8.064 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.770 -8.579 -9.718 1.00 0.00 H new ATOM 76 N ILE A 5 10.979 -4.570 -3.961 1.00 0.00 N ATOM 77 CA ILE A 5 11.041 -3.148 -4.247 1.00 0.00 C ATOM 78 C ILE A 5 10.699 -2.934 -5.719 1.00 0.00 C ATOM 79 O ILE A 5 11.396 -3.444 -6.598 1.00 0.00 O ATOM 80 CB ILE A 5 12.450 -2.586 -3.952 1.00 0.00 C ATOM 81 CG1 ILE A 5 12.717 -2.580 -2.444 1.00 0.00 C ATOM 82 CG2 ILE A 5 12.616 -1.192 -4.540 1.00 0.00 C ATOM 83 CD1 ILE A 5 14.107 -2.108 -2.073 1.00 0.00 C ATOM 0 H ILE A 5 11.787 -5.093 -4.298 1.00 0.00 H new ATOM 0 HA ILE A 5 10.329 -2.623 -3.610 1.00 0.00 H new ATOM 0 HB ILE A 5 13.184 -3.236 -4.428 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.983 -1.938 -1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 5 12.569 -3.587 -2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.616 -0.820 -4.318 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.476 -1.234 -5.620 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.875 -0.522 -4.104 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.222 -2.131 -0.989 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.848 -2.764 -2.530 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.253 -1.089 -2.432 1.00 0.00 H new ATOM 95 N ARG A 6 9.613 -2.221 -5.994 1.00 0.00 N ATOM 96 CA ARG A 6 9.186 -2.023 -7.372 1.00 0.00 C ATOM 97 C ARG A 6 9.473 -0.605 -7.854 1.00 0.00 C ATOM 98 O ARG A 6 10.457 -0.370 -8.555 1.00 0.00 O ATOM 99 CB ARG A 6 7.696 -2.338 -7.558 1.00 0.00 C ATOM 100 CG ARG A 6 7.340 -3.813 -7.503 1.00 0.00 C ATOM 101 CD ARG A 6 7.028 -4.255 -6.084 1.00 0.00 C ATOM 102 NE ARG A 6 6.508 -5.618 -6.012 1.00 0.00 N ATOM 103 CZ ARG A 6 5.397 -6.059 -6.621 1.00 0.00 C ATOM 104 NH1 ARG A 6 4.658 -5.250 -7.371 1.00 0.00 N ATOM 105 NH2 ARG A 6 5.021 -7.321 -6.466 1.00 0.00 N ATOM 0 H ARG A 6 9.021 -1.777 -5.292 1.00 0.00 H new ATOM 0 HA ARG A 6 9.767 -2.721 -7.975 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.130 -1.814 -6.787 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.373 -1.937 -8.519 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.479 -4.005 -8.143 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.168 -4.404 -7.896 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.933 -4.185 -5.480 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.300 -3.571 -5.648 1.00 0.00 H new ATOM 0 HE ARG A 6 7.033 -6.290 -5.452 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.932 -4.275 -7.492 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.816 -5.604 -7.826 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.576 -7.951 -5.886 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.177 -7.662 -6.927 1.00 0.00 H new ATOM 119 N SER A 7 8.625 0.342 -7.463 1.00 0.00 N ATOM 120 CA SER A 7 8.721 1.701 -7.975 1.00 0.00 C ATOM 121 C SER A 7 9.742 2.501 -7.176 1.00 0.00 C ATOM 122 O SER A 7 10.573 3.210 -7.740 1.00 0.00 O ATOM 123 CB SER A 7 7.349 2.381 -7.927 1.00 0.00 C ATOM 124 OG SER A 7 7.350 3.600 -8.652 1.00 0.00 O ATOM 0 H SER A 7 7.868 0.192 -6.796 1.00 0.00 H new ATOM 0 HA SER A 7 9.054 1.661 -9.012 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.595 1.711 -8.340 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.072 2.573 -6.890 1.00 0.00 H new ATOM 0 HG SER A 7 6.461 4.010 -8.604 1.00 0.00 H new ATOM 130 N ASP A 8 9.679 2.365 -5.863 1.00 0.00 N ATOM 131 CA ASP A 8 10.617 3.028 -4.971 1.00 0.00 C ATOM 132 C ASP A 8 11.078 2.030 -3.940 1.00 0.00 C ATOM 133 O ASP A 8 10.505 0.944 -3.854 1.00 0.00 O ATOM 134 CB ASP A 8 9.993 4.224 -4.244 1.00 0.00 C ATOM 135 CG ASP A 8 9.453 5.298 -5.170 1.00 0.00 C ATOM 136 OD1 ASP A 8 10.231 5.850 -5.971 1.00 0.00 O ATOM 137 OD2 ASP A 8 8.244 5.609 -5.082 1.00 0.00 O ATOM 0 H ASP A 8 8.980 1.795 -5.386 1.00 0.00 H new ATOM 0 HA ASP A 8 11.444 3.402 -5.575 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.183 3.867 -3.608 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.742 4.668 -3.588 1.00 0.00 H new ATOM 142 N HIS A 9 12.070 2.380 -3.138 1.00 0.00 N ATOM 143 CA HIS A 9 12.549 1.465 -2.129 1.00 0.00 C ATOM 144 C HIS A 9 11.479 1.177 -1.072 1.00 0.00 C ATOM 145 O HIS A 9 11.450 0.092 -0.493 1.00 0.00 O ATOM 146 CB HIS A 9 13.859 1.954 -1.501 1.00 0.00 C ATOM 147 CG HIS A 9 13.854 3.341 -0.927 1.00 0.00 C ATOM 148 ND1 HIS A 9 13.956 3.594 0.422 1.00 0.00 N ATOM 149 CD2 HIS A 9 13.836 4.555 -1.529 1.00 0.00 C ATOM 150 CE1 HIS A 9 14.003 4.896 0.624 1.00 0.00 C ATOM 151 NE2 HIS A 9 13.932 5.502 -0.542 1.00 0.00 N ATOM 0 H HIS A 9 12.550 3.279 -3.168 1.00 0.00 H new ATOM 0 HA HIS A 9 12.767 0.519 -2.625 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.137 1.259 -0.709 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.640 1.902 -2.259 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.760 4.742 -2.590 1.00 0.00 H new ATOM 0 HE1 HIS A 9 14.086 5.383 1.584 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.946 6.511 -0.688 1.00 0.00 H new ATOM 160 N ASP A 10 10.586 2.131 -0.842 1.00 0.00 N ATOM 161 CA ASP A 10 9.454 1.904 0.054 1.00 0.00 C ATOM 162 C ASP A 10 8.203 1.530 -0.734 1.00 0.00 C ATOM 163 O ASP A 10 7.271 0.950 -0.186 1.00 0.00 O ATOM 164 CB ASP A 10 9.148 3.145 0.898 1.00 0.00 C ATOM 165 CG ASP A 10 10.236 3.490 1.888 1.00 0.00 C ATOM 166 OD1 ASP A 10 10.089 3.154 3.081 1.00 0.00 O ATOM 167 OD2 ASP A 10 11.234 4.115 1.482 1.00 0.00 O ATOM 0 H ASP A 10 10.620 3.062 -1.258 1.00 0.00 H new ATOM 0 HA ASP A 10 9.734 1.083 0.714 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.990 3.995 0.234 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.215 2.985 1.438 1.00 0.00 H new ATOM 172 N SER A 11 8.182 1.861 -2.022 1.00 0.00 N ATOM 173 CA SER A 11 6.991 1.657 -2.839 1.00 0.00 C ATOM 174 C SER A 11 6.903 0.214 -3.327 1.00 0.00 C ATOM 175 O SER A 11 7.617 -0.200 -4.247 1.00 0.00 O ATOM 176 CB SER A 11 6.969 2.629 -4.022 1.00 0.00 C ATOM 177 OG SER A 11 5.813 2.462 -4.820 1.00 0.00 O ATOM 0 H SER A 11 8.973 2.270 -2.520 1.00 0.00 H new ATOM 0 HA SER A 11 6.119 1.857 -2.216 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.009 3.653 -3.651 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.858 2.476 -4.634 1.00 0.00 H new ATOM 0 HG SER A 11 5.663 3.271 -5.353 1.00 0.00 H new ATOM 183 N HIS A 12 6.030 -0.548 -2.687 1.00 0.00 N ATOM 184 CA HIS A 12 5.800 -1.936 -3.044 1.00 0.00 C ATOM 185 C HIS A 12 4.364 -2.317 -2.756 1.00 0.00 C ATOM 186 O HIS A 12 3.602 -1.522 -2.211 1.00 0.00 O ATOM 187 CB HIS A 12 6.729 -2.870 -2.264 1.00 0.00 C ATOM 188 CG HIS A 12 6.654 -2.727 -0.765 1.00 0.00 C ATOM 189 ND1 HIS A 12 5.747 -3.413 0.021 1.00 0.00 N ATOM 190 CD2 HIS A 12 7.389 -1.978 0.094 1.00 0.00 C ATOM 191 CE1 HIS A 12 5.933 -3.088 1.290 1.00 0.00 C ATOM 192 NE2 HIS A 12 6.922 -2.225 1.357 1.00 0.00 N ATOM 0 H HIS A 12 5.462 -0.220 -1.906 1.00 0.00 H new ATOM 0 HA HIS A 12 6.007 -2.042 -4.109 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.492 -3.900 -2.529 1.00 0.00 H new ATOM 0 HB3 HIS A 12 7.756 -2.687 -2.582 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.044 -4.067 -0.323 1.00 0.00 H new ATOM 0 HD2 HIS A 12 8.195 -1.309 -0.170 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.368 -3.467 2.129 1.00 0.00 H new ATOM 201 N SER A 13 4.003 -3.531 -3.124 1.00 0.00 N ATOM 202 CA SER A 13 2.699 -4.059 -2.795 1.00 0.00 C ATOM 203 C SER A 13 2.704 -4.627 -1.383 1.00 0.00 C ATOM 204 O SER A 13 3.751 -5.022 -0.856 1.00 0.00 O ATOM 205 CB SER A 13 2.292 -5.127 -3.808 1.00 0.00 C ATOM 206 OG SER A 13 3.390 -5.960 -4.133 1.00 0.00 O ATOM 0 H SER A 13 4.598 -4.169 -3.652 1.00 0.00 H new ATOM 0 HA SER A 13 1.968 -3.251 -2.837 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.481 -5.730 -3.400 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.912 -4.651 -4.712 1.00 0.00 H new ATOM 0 HG SER A 13 3.106 -6.637 -4.782 1.00 0.00 H new ATOM 212 N CYS A 14 1.544 -4.619 -0.764 1.00 0.00 N ATOM 213 CA CYS A 14 1.376 -5.167 0.561 1.00 0.00 C ATOM 214 C CYS A 14 0.057 -5.915 0.636 1.00 0.00 C ATOM 215 O CYS A 14 -0.754 -5.837 -0.290 1.00 0.00 O ATOM 216 CB CYS A 14 1.428 -4.055 1.605 1.00 0.00 C ATOM 217 SG CYS A 14 0.284 -2.674 1.293 1.00 0.00 S ATOM 0 H CYS A 14 0.691 -4.232 -1.167 1.00 0.00 H new ATOM 0 HA CYS A 14 2.188 -5.863 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.205 -4.481 2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.445 -3.665 1.652 1.00 0.00 H new ATOM 222 N ALA A 15 -0.137 -6.662 1.718 1.00 0.00 N ATOM 223 CA ALA A 15 -1.361 -7.439 1.931 1.00 0.00 C ATOM 224 C ALA A 15 -1.604 -8.448 0.811 1.00 0.00 C ATOM 225 O ALA A 15 -2.717 -8.936 0.651 1.00 0.00 O ATOM 226 CB ALA A 15 -2.566 -6.516 2.069 1.00 0.00 C ATOM 0 H ALA A 15 0.545 -6.748 2.472 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.226 -7.997 2.857 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.465 -7.112 2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.419 -5.850 2.919 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.677 -5.925 1.160 1.00 0.00 H new ATOM 232 N ASN A 16 -0.557 -8.750 0.049 1.00 0.00 N ATOM 233 CA ASN A 16 -0.642 -9.646 -1.099 1.00 0.00 C ATOM 234 C ASN A 16 -1.452 -8.984 -2.175 1.00 0.00 C ATOM 235 O ASN A 16 -2.619 -9.320 -2.386 1.00 0.00 O ATOM 236 CB ASN A 16 -1.225 -11.017 -0.730 1.00 0.00 C ATOM 237 CG ASN A 16 -0.359 -11.772 0.260 1.00 0.00 C ATOM 238 OD1 ASN A 16 0.563 -12.490 -0.122 1.00 0.00 O ATOM 239 ND2 ASN A 16 -0.660 -11.629 1.541 1.00 0.00 N ATOM 0 H ASN A 16 0.379 -8.378 0.212 1.00 0.00 H new ATOM 0 HA ASN A 16 0.368 -9.836 -1.463 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.221 -10.882 -0.307 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.341 -11.614 -1.635 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.119 -12.124 2.250 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.433 -11.024 1.819 1.00 0.00 H new ATOM 246 N ASN A 17 -0.825 -7.981 -2.797 1.00 0.00 N ATOM 247 CA ASN A 17 -1.413 -7.237 -3.908 1.00 0.00 C ATOM 248 C ASN A 17 -2.412 -6.197 -3.421 1.00 0.00 C ATOM 249 O ASN A 17 -2.534 -5.118 -3.998 1.00 0.00 O ATOM 250 CB ASN A 17 -2.105 -8.194 -4.882 1.00 0.00 C ATOM 251 CG ASN A 17 -3.358 -7.585 -5.493 1.00 0.00 C ATOM 252 OD1 ASN A 17 -4.451 -7.659 -4.740 1.00 0.00 O flip ATOM 253 ND2 ASN A 17 -3.339 -7.038 -6.596 1.00 0.00 N flip ATOM 0 H ASN A 17 0.110 -7.663 -2.540 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.602 -6.718 -4.419 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.410 -8.466 -5.677 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.368 -9.114 -4.360 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.474 -7.008 -7.135 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.188 -6.615 -6.970 1.00 0.00 H new ATOM 260 N ARG A 18 -3.108 -6.531 -2.346 1.00 0.00 N ATOM 261 CA ARG A 18 -4.285 -5.796 -1.910 1.00 0.00 C ATOM 262 C ARG A 18 -3.913 -4.497 -1.230 1.00 0.00 C ATOM 263 O ARG A 18 -4.715 -3.944 -0.510 1.00 0.00 O ATOM 264 CB ARG A 18 -5.091 -6.654 -0.946 1.00 0.00 C ATOM 265 CG ARG A 18 -5.321 -8.054 -1.462 1.00 0.00 C ATOM 266 CD ARG A 18 -5.496 -9.029 -0.323 1.00 0.00 C ATOM 267 NE ARG A 18 -4.947 -10.331 -0.658 1.00 0.00 N ATOM 268 CZ ARG A 18 -5.526 -11.494 -0.373 1.00 0.00 C ATOM 269 NH1 ARG A 18 -6.701 -11.529 0.244 1.00 0.00 N ATOM 270 NH2 ARG A 18 -4.928 -12.624 -0.713 1.00 0.00 N ATOM 0 H ARG A 18 -2.871 -7.323 -1.749 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.878 -5.559 -2.794 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.570 -6.705 0.010 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.053 -6.177 -0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.206 -8.070 -2.098 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.478 -8.360 -2.081 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.004 -8.642 0.569 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.555 -9.128 -0.085 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.052 -10.355 -1.147 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.167 -10.659 0.503 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.138 -12.425 0.459 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.027 -12.601 -1.191 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.368 -13.519 -0.497 1.00 0.00 H new ATOM 284 N GLY A 19 -2.709 -4.028 -1.486 1.00 0.00 N ATOM 285 CA GLY A 19 -2.186 -2.829 -0.875 1.00 0.00 C ATOM 286 C GLY A 19 -0.997 -2.311 -1.656 1.00 0.00 C ATOM 287 O GLY A 19 -0.205 -3.107 -2.159 1.00 0.00 O ATOM 0 H GLY A 19 -2.060 -4.476 -2.133 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.963 -2.066 -0.835 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.890 -3.037 0.153 1.00 0.00 H new ATOM 291 N TRP A 20 -0.877 -0.998 -1.804 1.00 0.00 N ATOM 292 CA TRP A 20 0.324 -0.430 -2.400 1.00 0.00 C ATOM 293 C TRP A 20 0.866 0.698 -1.548 1.00 0.00 C ATOM 294 O TRP A 20 0.125 1.564 -1.095 1.00 0.00 O ATOM 295 CB TRP A 20 0.106 0.106 -3.816 1.00 0.00 C ATOM 296 CG TRP A 20 1.424 0.333 -4.496 1.00 0.00 C ATOM 297 CD1 TRP A 20 2.131 1.497 -4.540 1.00 0.00 C ATOM 298 CD2 TRP A 20 2.226 -0.643 -5.170 1.00 0.00 C ATOM 299 NE1 TRP A 20 3.306 1.313 -5.201 1.00 0.00 N ATOM 300 CE2 TRP A 20 3.394 0.012 -5.602 1.00 0.00 C ATOM 301 CE3 TRP A 20 2.073 -2.000 -5.456 1.00 0.00 C ATOM 302 CZ2 TRP A 20 4.402 -0.646 -6.296 1.00 0.00 C ATOM 303 CZ3 TRP A 20 3.079 -2.650 -6.147 1.00 0.00 C ATOM 304 CH2 TRP A 20 4.228 -1.973 -6.558 1.00 0.00 C ATOM 0 H TRP A 20 -1.583 -0.317 -1.525 1.00 0.00 H new ATOM 0 HA TRP A 20 1.036 -1.254 -2.454 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.491 -0.601 -4.392 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.456 1.039 -3.776 1.00 0.00 H new ATOM 0 HD1 TRP A 20 1.805 2.433 -4.111 1.00 0.00 H new ATOM 0 HE1 TRP A 20 4.009 2.033 -5.370 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.187 -2.532 -5.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 5.292 -0.125 -6.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.974 -3.701 -6.373 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.995 -2.511 -7.095 1.00 0.00 H new ATOM 315 N CYS A 21 2.167 0.691 -1.359 1.00 0.00 N ATOM 316 CA CYS A 21 2.844 1.742 -0.631 1.00 0.00 C ATOM 317 C CYS A 21 2.921 3.010 -1.469 1.00 0.00 C ATOM 318 O CYS A 21 3.847 3.198 -2.260 1.00 0.00 O ATOM 319 CB CYS A 21 4.233 1.265 -0.254 1.00 0.00 C ATOM 320 SG CYS A 21 4.230 -0.368 0.555 1.00 0.00 S ATOM 0 H CYS A 21 2.785 -0.043 -1.705 1.00 0.00 H new ATOM 0 HA CYS A 21 2.283 1.976 0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.851 1.219 -1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.693 1.994 0.413 1.00 0.00 H new ATOM 325 N ARG A 22 1.934 3.869 -1.296 1.00 0.00 N ATOM 326 CA ARG A 22 1.861 5.115 -2.034 1.00 0.00 C ATOM 327 C ARG A 22 1.957 6.288 -1.071 1.00 0.00 C ATOM 328 O ARG A 22 1.672 6.147 0.119 1.00 0.00 O ATOM 329 CB ARG A 22 0.540 5.202 -2.803 1.00 0.00 C ATOM 330 CG ARG A 22 0.307 4.105 -3.816 1.00 0.00 C ATOM 331 CD ARG A 22 -0.978 4.361 -4.579 1.00 0.00 C ATOM 332 NE ARG A 22 -1.466 3.195 -5.301 1.00 0.00 N ATOM 333 CZ ARG A 22 -0.942 2.721 -6.430 1.00 0.00 C ATOM 334 NH1 ARG A 22 0.150 3.266 -6.951 1.00 0.00 N ATOM 335 NH2 ARG A 22 -1.518 1.693 -7.038 1.00 0.00 N ATOM 0 H ARG A 22 1.164 3.723 -0.643 1.00 0.00 H new ATOM 0 HA ARG A 22 2.689 5.149 -2.742 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.280 5.191 -2.085 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.501 6.162 -3.317 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.147 4.056 -4.509 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.253 3.140 -3.312 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.746 4.694 -3.881 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.816 5.175 -5.286 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.271 2.703 -4.913 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.597 4.056 -6.486 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.542 2.895 -7.816 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.357 1.270 -6.641 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.122 1.325 -7.903 1.00 0.00 H new ATOM 349 N PRO A 23 2.394 7.455 -1.566 1.00 0.00 N ATOM 350 CA PRO A 23 2.412 8.688 -0.776 1.00 0.00 C ATOM 351 C PRO A 23 1.017 9.278 -0.632 1.00 0.00 C ATOM 352 O PRO A 23 0.757 10.106 0.239 1.00 0.00 O ATOM 353 CB PRO A 23 3.300 9.620 -1.598 1.00 0.00 C ATOM 354 CG PRO A 23 3.159 9.142 -3.003 1.00 0.00 C ATOM 355 CD PRO A 23 2.939 7.657 -2.925 1.00 0.00 C ATOM 0 HA PRO A 23 2.772 8.527 0.240 1.00 0.00 H new ATOM 0 HB2 PRO A 23 2.982 10.658 -1.500 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.337 9.572 -1.266 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.322 9.633 -3.498 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.052 9.372 -3.583 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.243 7.314 -3.691 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.868 7.106 -3.070 1.00 0.00 H new ATOM 363 N THR A 24 0.126 8.838 -1.505 1.00 0.00 N ATOM 364 CA THR A 24 -1.248 9.291 -1.504 1.00 0.00 C ATOM 365 C THR A 24 -2.119 8.274 -2.234 1.00 0.00 C ATOM 366 O THR A 24 -1.703 7.689 -3.237 1.00 0.00 O ATOM 367 CB THR A 24 -1.379 10.688 -2.153 1.00 0.00 C ATOM 368 OG1 THR A 24 -2.736 11.142 -2.102 1.00 0.00 O ATOM 369 CG2 THR A 24 -0.894 10.672 -3.592 1.00 0.00 C ATOM 0 H THR A 24 0.339 8.156 -2.233 1.00 0.00 H new ATOM 0 HA THR A 24 -1.586 9.379 -0.471 1.00 0.00 H new ATOM 0 HB THR A 24 -0.752 11.376 -1.586 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.800 12.028 -2.515 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.998 11.668 -4.022 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.154 10.373 -3.620 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.489 9.964 -4.169 1.00 0.00 H new ATOM 377 N CYS A 25 -3.304 8.038 -1.703 1.00 0.00 N ATOM 378 CA CYS A 25 -4.209 7.040 -2.246 1.00 0.00 C ATOM 379 C CYS A 25 -5.070 7.633 -3.350 1.00 0.00 C ATOM 380 O CYS A 25 -5.623 8.727 -3.203 1.00 0.00 O ATOM 381 CB CYS A 25 -5.084 6.499 -1.120 1.00 0.00 C ATOM 382 SG CYS A 25 -4.124 5.892 0.310 1.00 0.00 S ATOM 0 H CYS A 25 -3.666 8.530 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.627 6.227 -2.680 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.762 7.284 -0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.701 5.687 -1.506 1.00 0.00 H new ATOM 387 N PHE A 26 -5.186 6.907 -4.453 1.00 0.00 N ATOM 388 CA PHE A 26 -5.948 7.373 -5.603 1.00 0.00 C ATOM 389 C PHE A 26 -7.441 7.181 -5.361 1.00 0.00 C ATOM 390 O PHE A 26 -7.839 6.586 -4.360 1.00 0.00 O ATOM 391 CB PHE A 26 -5.507 6.629 -6.860 1.00 0.00 C ATOM 392 CG PHE A 26 -4.084 6.910 -7.243 1.00 0.00 C ATOM 393 CD1 PHE A 26 -3.126 5.912 -7.191 1.00 0.00 C ATOM 394 CD2 PHE A 26 -3.707 8.178 -7.651 1.00 0.00 C ATOM 395 CE1 PHE A 26 -1.815 6.175 -7.537 1.00 0.00 C ATOM 396 CE2 PHE A 26 -2.399 8.446 -7.999 1.00 0.00 C ATOM 397 CZ PHE A 26 -1.452 7.443 -7.942 1.00 0.00 C ATOM 0 H PHE A 26 -4.760 5.988 -4.576 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.758 8.437 -5.745 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.629 5.557 -6.702 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.161 6.906 -7.687 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.407 4.918 -6.877 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.444 8.966 -7.697 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.075 5.389 -7.491 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.116 9.439 -8.316 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.428 7.651 -8.214 1.00 0.00 H new ATOM 407 N SER A 27 -8.259 7.664 -6.292 1.00 0.00 N ATOM 408 CA SER A 27 -9.714 7.681 -6.125 1.00 0.00 C ATOM 409 C SER A 27 -10.330 6.300 -6.358 1.00 0.00 C ATOM 410 O SER A 27 -11.386 6.172 -6.979 1.00 0.00 O ATOM 411 CB SER A 27 -10.328 8.701 -7.087 1.00 0.00 C ATOM 412 OG SER A 27 -9.713 9.971 -6.941 1.00 0.00 O ATOM 0 H SER A 27 -7.938 8.053 -7.179 1.00 0.00 H new ATOM 0 HA SER A 27 -9.932 7.966 -5.096 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.213 8.353 -8.114 1.00 0.00 H new ATOM 0 HB3 SER A 27 -11.398 8.787 -6.897 1.00 0.00 H new ATOM 0 HG SER A 27 -10.120 10.606 -7.567 1.00 0.00 H new ATOM 418 N HIS A 28 -9.657 5.277 -5.854 1.00 0.00 N ATOM 419 CA HIS A 28 -10.134 3.903 -5.944 1.00 0.00 C ATOM 420 C HIS A 28 -9.458 3.061 -4.870 1.00 0.00 C ATOM 421 O HIS A 28 -9.401 1.832 -4.964 1.00 0.00 O ATOM 422 CB HIS A 28 -9.857 3.309 -7.339 1.00 0.00 C ATOM 423 CG HIS A 28 -8.400 3.209 -7.696 1.00 0.00 C ATOM 424 ND1 HIS A 28 -7.726 2.010 -7.797 1.00 0.00 N ATOM 425 CD2 HIS A 28 -7.493 4.168 -7.995 1.00 0.00 C ATOM 426 CE1 HIS A 28 -6.472 2.238 -8.142 1.00 0.00 C ATOM 427 NE2 HIS A 28 -6.304 3.539 -8.270 1.00 0.00 N ATOM 0 H HIS A 28 -8.764 5.375 -5.371 1.00 0.00 H new ATOM 0 HA HIS A 28 -11.213 3.898 -5.787 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.300 2.314 -7.391 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.360 3.921 -8.087 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.672 5.233 -8.014 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.712 1.486 -8.294 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -5.434 4.002 -8.531 1.00 0.00 H new ATOM 436 N GLU A 29 -8.949 3.735 -3.845 1.00 0.00 N ATOM 437 CA GLU A 29 -8.135 3.082 -2.834 1.00 0.00 C ATOM 438 C GLU A 29 -8.469 3.588 -1.435 1.00 0.00 C ATOM 439 O GLU A 29 -9.276 4.504 -1.267 1.00 0.00 O ATOM 440 CB GLU A 29 -6.654 3.330 -3.111 1.00 0.00 C ATOM 441 CG GLU A 29 -6.181 2.831 -4.465 1.00 0.00 C ATOM 442 CD GLU A 29 -4.726 3.154 -4.721 1.00 0.00 C ATOM 443 OE1 GLU A 29 -3.954 2.229 -5.047 1.00 0.00 O ATOM 444 OE2 GLU A 29 -4.351 4.336 -4.592 1.00 0.00 O ATOM 0 H GLU A 29 -9.087 4.734 -3.695 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.351 2.015 -2.880 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.457 4.400 -3.042 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.064 2.846 -2.332 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.327 1.752 -4.523 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.793 3.278 -5.248 1.00 0.00 H new ATOM 451 N TYR A 30 -7.834 2.981 -0.444 1.00 0.00 N ATOM 452 CA TYR A 30 -7.997 3.367 0.949 1.00 0.00 C ATOM 453 C TYR A 30 -6.687 3.128 1.698 1.00 0.00 C ATOM 454 O TYR A 30 -5.833 2.384 1.229 1.00 0.00 O ATOM 455 CB TYR A 30 -9.136 2.566 1.589 1.00 0.00 C ATOM 456 CG TYR A 30 -8.925 1.066 1.575 1.00 0.00 C ATOM 457 CD1 TYR A 30 -9.438 0.275 0.547 1.00 0.00 C ATOM 458 CD2 TYR A 30 -8.231 0.439 2.602 1.00 0.00 C ATOM 459 CE1 TYR A 30 -9.266 -1.093 0.549 1.00 0.00 C ATOM 460 CE2 TYR A 30 -8.044 -0.926 2.609 1.00 0.00 C ATOM 461 CZ TYR A 30 -8.568 -1.688 1.576 1.00 0.00 C ATOM 462 OH TYR A 30 -8.415 -3.054 1.579 1.00 0.00 O ATOM 0 H TYR A 30 -7.189 2.204 -0.584 1.00 0.00 H new ATOM 0 HA TYR A 30 -8.251 4.426 1.005 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -9.261 2.894 2.621 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -10.065 2.796 1.067 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -9.978 0.741 -0.263 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -7.830 1.033 3.410 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -9.676 -1.694 -0.249 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -7.495 -1.397 3.411 1.00 0.00 H new ATOM 0 HH TYR A 30 -8.403 -3.384 0.656 1.00 0.00 H new ATOM 472 N THR A 31 -6.529 3.749 2.854 1.00 0.00 N ATOM 473 CA THR A 31 -5.285 3.643 3.605 1.00 0.00 C ATOM 474 C THR A 31 -5.332 2.499 4.619 1.00 0.00 C ATOM 475 O THR A 31 -6.025 2.592 5.633 1.00 0.00 O ATOM 476 CB THR A 31 -4.981 4.958 4.354 1.00 0.00 C ATOM 477 OG1 THR A 31 -5.032 6.070 3.445 1.00 0.00 O ATOM 478 CG2 THR A 31 -3.609 4.904 5.016 1.00 0.00 C ATOM 0 H THR A 31 -7.242 4.330 3.294 1.00 0.00 H new ATOM 0 HA THR A 31 -4.497 3.441 2.880 1.00 0.00 H new ATOM 0 HB THR A 31 -5.737 5.087 5.128 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.712 5.787 2.563 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.419 5.842 5.537 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.582 4.081 5.730 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.844 4.750 4.255 1.00 0.00 H new ATOM 486 N ASP A 32 -4.608 1.420 4.341 1.00 0.00 N ATOM 487 CA ASP A 32 -4.442 0.351 5.320 1.00 0.00 C ATOM 488 C ASP A 32 -3.309 0.705 6.267 1.00 0.00 C ATOM 489 O ASP A 32 -2.155 0.802 5.843 1.00 0.00 O ATOM 490 CB ASP A 32 -4.103 -0.983 4.674 1.00 0.00 C ATOM 491 CG ASP A 32 -3.938 -2.081 5.708 1.00 0.00 C ATOM 492 OD1 ASP A 32 -2.992 -2.882 5.583 1.00 0.00 O ATOM 493 OD2 ASP A 32 -4.748 -2.142 6.658 1.00 0.00 O ATOM 0 H ASP A 32 -4.130 1.263 3.454 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.392 0.253 5.845 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.891 -1.259 3.973 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.183 -0.885 4.097 1.00 0.00 H new ATOM 498 N TRP A 33 -3.626 0.877 7.537 1.00 0.00 N ATOM 499 CA TRP A 33 -2.638 1.286 8.511 1.00 0.00 C ATOM 500 C TRP A 33 -1.807 0.105 9.000 1.00 0.00 C ATOM 501 O TRP A 33 -0.711 0.280 9.546 1.00 0.00 O ATOM 502 CB TRP A 33 -3.327 2.023 9.656 1.00 0.00 C ATOM 503 CG TRP A 33 -3.754 3.385 9.217 1.00 0.00 C ATOM 504 CD1 TRP A 33 -4.991 3.774 8.789 1.00 0.00 C ATOM 505 CD2 TRP A 33 -2.909 4.528 9.106 1.00 0.00 C ATOM 506 NE1 TRP A 33 -4.964 5.099 8.424 1.00 0.00 N ATOM 507 CE2 TRP A 33 -3.694 5.583 8.610 1.00 0.00 C ATOM 508 CE3 TRP A 33 -1.562 4.759 9.384 1.00 0.00 C ATOM 509 CZ2 TRP A 33 -3.170 6.850 8.379 1.00 0.00 C ATOM 510 CZ3 TRP A 33 -1.043 6.018 9.153 1.00 0.00 C ATOM 511 CH2 TRP A 33 -1.845 7.048 8.655 1.00 0.00 C ATOM 0 H TRP A 33 -4.563 0.739 7.916 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.935 1.971 8.037 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -4.194 1.455 9.993 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -2.649 2.104 10.505 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -5.861 3.136 8.744 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.758 5.634 8.073 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -0.937 3.969 9.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.787 7.649 7.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.001 6.209 9.361 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.409 8.021 8.484 1.00 0.00 H new ATOM 522 N PHE A 34 -2.309 -1.095 8.757 1.00 0.00 N ATOM 523 CA PHE A 34 -1.582 -2.308 9.088 1.00 0.00 C ATOM 524 C PHE A 34 -0.357 -2.432 8.189 1.00 0.00 C ATOM 525 O PHE A 34 0.794 -2.467 8.648 1.00 0.00 O ATOM 526 CB PHE A 34 -2.486 -3.527 8.900 1.00 0.00 C ATOM 527 CG PHE A 34 -1.871 -4.810 9.375 1.00 0.00 C ATOM 528 CD1 PHE A 34 -1.638 -5.019 10.722 1.00 0.00 C ATOM 529 CD2 PHE A 34 -1.530 -5.806 8.475 1.00 0.00 C ATOM 530 CE1 PHE A 34 -1.076 -6.198 11.168 1.00 0.00 C ATOM 531 CE2 PHE A 34 -0.967 -6.989 8.915 1.00 0.00 C ATOM 532 CZ PHE A 34 -0.739 -7.184 10.263 1.00 0.00 C ATOM 0 H PHE A 34 -3.221 -1.254 8.330 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.263 -2.260 10.129 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -3.421 -3.362 9.436 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -2.737 -3.623 7.844 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -1.899 -4.250 11.434 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -1.706 -5.657 7.420 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -0.900 -6.349 12.223 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -0.706 -7.760 8.205 1.00 0.00 H new ATOM 0 HZ PHE A 34 -0.297 -8.107 10.609 1.00 0.00 H new ATOM 542 N ASN A 35 -0.610 -2.479 6.898 1.00 0.00 N ATOM 543 CA ASN A 35 0.463 -2.570 5.935 1.00 0.00 C ATOM 544 C ASN A 35 1.127 -1.216 5.728 1.00 0.00 C ATOM 545 O ASN A 35 2.115 -1.112 5.013 1.00 0.00 O ATOM 546 CB ASN A 35 -0.037 -3.148 4.616 1.00 0.00 C ATOM 547 CG ASN A 35 -0.274 -4.644 4.691 1.00 0.00 C ATOM 548 OD1 ASN A 35 0.626 -5.449 4.434 1.00 0.00 O ATOM 549 ND2 ASN A 35 -1.486 -5.021 5.037 1.00 0.00 N ATOM 0 H ASN A 35 -1.546 -2.456 6.494 1.00 0.00 H new ATOM 0 HA ASN A 35 1.216 -3.251 6.332 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.964 -2.650 4.333 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.690 -2.937 3.832 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -1.712 -6.013 5.102 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.199 -4.321 5.241 1.00 0.00 H new ATOM 556 N ASN A 36 0.596 -0.170 6.361 1.00 0.00 N ATOM 557 CA ASN A 36 1.332 1.090 6.447 1.00 0.00 C ATOM 558 C ASN A 36 2.670 0.815 7.104 1.00 0.00 C ATOM 559 O ASN A 36 3.707 1.339 6.699 1.00 0.00 O ATOM 560 CB ASN A 36 0.601 2.145 7.285 1.00 0.00 C ATOM 561 CG ASN A 36 -0.071 3.214 6.449 1.00 0.00 C ATOM 562 OD1 ASN A 36 -0.719 2.926 5.457 1.00 0.00 O ATOM 563 ND2 ASN A 36 0.113 4.465 6.826 1.00 0.00 N ATOM 0 H ASN A 36 -0.319 -0.168 6.812 1.00 0.00 H new ATOM 0 HA ASN A 36 1.439 1.480 5.435 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.149 1.652 7.903 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.312 2.617 7.963 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.293 5.227 6.282 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.661 4.671 7.662 1.00 0.00 H new ATOM 570 N ASP A 37 2.619 -0.038 8.120 1.00 0.00 N ATOM 571 CA ASP A 37 3.802 -0.444 8.860 1.00 0.00 C ATOM 572 C ASP A 37 4.791 -1.176 7.956 1.00 0.00 C ATOM 573 O ASP A 37 5.995 -0.938 8.030 1.00 0.00 O ATOM 574 CB ASP A 37 3.403 -1.331 10.036 1.00 0.00 C ATOM 575 CG ASP A 37 4.586 -1.763 10.878 1.00 0.00 C ATOM 576 OD1 ASP A 37 5.138 -0.915 11.609 1.00 0.00 O ATOM 577 OD2 ASP A 37 4.963 -2.951 10.820 1.00 0.00 O ATOM 0 H ASP A 37 1.755 -0.466 8.452 1.00 0.00 H new ATOM 0 HA ASP A 37 4.293 0.452 9.239 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.693 -0.794 10.665 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.890 -2.216 9.659 1.00 0.00 H new ATOM 582 N VAL A 38 4.286 -2.061 7.092 1.00 0.00 N ATOM 583 CA VAL A 38 5.173 -2.778 6.161 1.00 0.00 C ATOM 584 C VAL A 38 5.726 -1.831 5.098 1.00 0.00 C ATOM 585 O VAL A 38 6.819 -2.026 4.577 1.00 0.00 O ATOM 586 CB VAL A 38 4.490 -3.977 5.448 1.00 0.00 C ATOM 587 CG1 VAL A 38 3.716 -4.834 6.434 1.00 0.00 C ATOM 588 CG2 VAL A 38 3.601 -3.530 4.291 1.00 0.00 C ATOM 0 H VAL A 38 3.297 -2.297 7.014 1.00 0.00 H new ATOM 0 HA VAL A 38 5.978 -3.175 6.780 1.00 0.00 H new ATOM 0 HB VAL A 38 5.286 -4.587 5.021 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.249 -5.665 5.905 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.397 -5.222 7.191 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.946 -4.231 6.914 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.145 -4.403 3.824 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.819 -2.870 4.667 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.203 -2.997 3.555 1.00 0.00 H new ATOM 598 N CYS A 39 4.945 -0.823 4.772 1.00 0.00 N ATOM 599 CA CYS A 39 5.311 0.154 3.759 1.00 0.00 C ATOM 600 C CYS A 39 6.409 1.103 4.232 1.00 0.00 C ATOM 601 O CYS A 39 7.153 1.648 3.417 1.00 0.00 O ATOM 602 CB CYS A 39 4.077 0.942 3.336 1.00 0.00 C ATOM 603 SG CYS A 39 2.919 -0.027 2.314 1.00 0.00 S ATOM 0 H CYS A 39 4.035 -0.654 5.201 1.00 0.00 H new ATOM 0 HA CYS A 39 5.712 -0.393 2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.557 1.295 4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.391 1.825 2.779 1.00 0.00 H new ATOM 608 N GLY A 40 6.499 1.312 5.537 1.00 0.00 N ATOM 609 CA GLY A 40 7.566 2.132 6.080 1.00 0.00 C ATOM 610 C GLY A 40 7.301 3.613 5.941 1.00 0.00 C ATOM 611 O GLY A 40 6.618 4.210 6.774 1.00 0.00 O ATOM 0 H GLY A 40 5.855 0.930 6.230 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.702 1.890 7.134 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.499 1.886 5.573 1.00 0.00 H new ATOM 615 N SER A 41 7.833 4.202 4.884 1.00 0.00 N ATOM 616 CA SER A 41 7.739 5.637 4.676 1.00 0.00 C ATOM 617 C SER A 41 6.541 5.983 3.792 1.00 0.00 C ATOM 618 O SER A 41 6.281 7.151 3.497 1.00 0.00 O ATOM 619 CB SER A 41 9.043 6.137 4.056 1.00 0.00 C ATOM 620 OG SER A 41 9.085 7.553 3.986 1.00 0.00 O ATOM 0 H SER A 41 8.338 3.704 4.151 1.00 0.00 H new ATOM 0 HA SER A 41 7.586 6.132 5.635 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.887 5.777 4.645 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.152 5.720 3.055 1.00 0.00 H new ATOM 0 HG SER A 41 8.171 7.907 3.962 1.00 0.00 H new ATOM 626 N TYR A 42 5.822 4.955 3.373 1.00 0.00 N ATOM 627 CA TYR A 42 4.600 5.117 2.598 1.00 0.00 C ATOM 628 C TYR A 42 3.419 4.577 3.373 1.00 0.00 C ATOM 629 O TYR A 42 3.575 3.997 4.449 1.00 0.00 O ATOM 630 CB TYR A 42 4.701 4.365 1.276 1.00 0.00 C ATOM 631 CG TYR A 42 5.459 5.083 0.186 1.00 0.00 C ATOM 632 CD1 TYR A 42 6.470 4.445 -0.508 1.00 0.00 C ATOM 633 CD2 TYR A 42 5.151 6.388 -0.158 1.00 0.00 C ATOM 634 CE1 TYR A 42 7.160 5.085 -1.515 1.00 0.00 C ATOM 635 CE2 TYR A 42 5.833 7.036 -1.166 1.00 0.00 C ATOM 636 CZ TYR A 42 6.837 6.383 -1.843 1.00 0.00 C ATOM 637 OH TYR A 42 7.525 7.035 -2.843 1.00 0.00 O ATOM 0 H TYR A 42 6.068 3.983 3.560 1.00 0.00 H new ATOM 0 HA TYR A 42 4.462 6.180 2.402 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.182 3.404 1.459 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.693 4.154 0.918 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.724 3.426 -0.256 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.365 6.906 0.371 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.949 4.572 -2.044 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.580 8.054 -1.423 1.00 0.00 H new ATOM 0 HH TYR A 42 7.819 6.385 -3.515 1.00 0.00 H new ATOM 647 N ARG A 43 2.243 4.762 2.815 1.00 0.00 N ATOM 648 CA ARG A 43 1.028 4.255 3.407 1.00 0.00 C ATOM 649 C ARG A 43 0.410 3.234 2.461 1.00 0.00 C ATOM 650 O ARG A 43 0.520 3.378 1.240 1.00 0.00 O ATOM 651 CB ARG A 43 0.075 5.421 3.691 1.00 0.00 C ATOM 652 CG ARG A 43 -0.373 6.166 2.449 1.00 0.00 C ATOM 653 CD ARG A 43 -0.721 7.610 2.756 1.00 0.00 C ATOM 654 NE ARG A 43 0.424 8.368 3.253 1.00 0.00 N ATOM 655 CZ ARG A 43 0.331 9.379 4.118 1.00 0.00 C ATOM 656 NH1 ARG A 43 -0.851 9.749 4.598 1.00 0.00 N ATOM 657 NH2 ARG A 43 1.426 10.023 4.500 1.00 0.00 N ATOM 0 H ARG A 43 2.104 5.267 1.940 1.00 0.00 H new ATOM 0 HA ARG A 43 1.237 3.760 4.355 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.804 5.040 4.211 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.566 6.122 4.366 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.418 6.134 1.700 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.241 5.666 2.018 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.105 8.087 1.854 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.520 7.638 3.497 1.00 0.00 H new ATOM 0 HE ARG A 43 1.352 8.108 2.918 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.696 9.259 4.305 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.913 10.523 5.259 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.336 9.745 4.132 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.358 10.797 5.161 1.00 0.00 H new ATOM 671 N CYS A 44 -0.218 2.197 3.005 1.00 0.00 N ATOM 672 CA CYS A 44 -0.724 1.121 2.177 1.00 0.00 C ATOM 673 C CYS A 44 -2.041 1.519 1.549 1.00 0.00 C ATOM 674 O CYS A 44 -3.115 1.276 2.099 1.00 0.00 O ATOM 675 CB CYS A 44 -0.881 -0.172 2.976 1.00 0.00 C ATOM 676 SG CYS A 44 -1.468 -1.591 2.004 1.00 0.00 S ATOM 0 H CYS A 44 -0.385 2.084 4.005 1.00 0.00 H new ATOM 0 HA CYS A 44 0.003 0.935 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.080 -0.427 3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.578 0.004 3.795 1.00 0.00 H new ATOM 681 N CYS A 45 -1.943 2.153 0.403 1.00 0.00 N ATOM 682 CA CYS A 45 -3.099 2.521 -0.368 1.00 0.00 C ATOM 683 C CYS A 45 -3.637 1.288 -1.050 1.00 0.00 C ATOM 684 O CYS A 45 -3.138 0.853 -2.087 1.00 0.00 O ATOM 685 CB CYS A 45 -2.733 3.604 -1.370 1.00 0.00 C ATOM 686 SG CYS A 45 -2.197 5.150 -0.564 1.00 0.00 S ATOM 0 H CYS A 45 -1.055 2.427 -0.018 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.875 2.928 0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.935 3.240 -2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.593 3.810 -2.008 1.00 0.00 H new ATOM 691 N ARG A 46 -4.624 0.699 -0.417 1.00 0.00 N ATOM 692 CA ARG A 46 -5.174 -0.553 -0.858 1.00 0.00 C ATOM 693 C ARG A 46 -6.319 -0.320 -1.806 1.00 0.00 C ATOM 694 O ARG A 46 -7.080 0.628 -1.650 1.00 0.00 O ATOM 695 CB ARG A 46 -5.641 -1.362 0.343 1.00 0.00 C ATOM 696 CG ARG A 46 -4.549 -1.553 1.377 1.00 0.00 C ATOM 697 CD ARG A 46 -4.573 -2.925 2.043 1.00 0.00 C ATOM 698 NE ARG A 46 -5.895 -3.353 2.471 1.00 0.00 N ATOM 699 CZ ARG A 46 -6.110 -4.093 3.565 1.00 0.00 C ATOM 700 NH1 ARG A 46 -5.087 -4.477 4.312 1.00 0.00 N ATOM 701 NH2 ARG A 46 -7.337 -4.460 3.906 1.00 0.00 N ATOM 0 H ARG A 46 -5.067 1.079 0.420 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.400 -1.112 -1.385 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.491 -0.861 0.806 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.991 -2.337 0.005 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.580 -1.406 0.901 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.647 -0.784 2.144 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.172 -3.662 1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.910 -2.909 2.908 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.699 -3.075 1.909 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.138 -4.209 4.053 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.248 -5.041 5.146 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -8.132 -4.178 3.332 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.487 -5.024 4.743 1.00 0.00 H new ATOM 715 N PRO A 47 -6.461 -1.201 -2.785 1.00 0.00 N ATOM 716 CA PRO A 47 -7.507 -1.092 -3.775 1.00 0.00 C ATOM 717 C PRO A 47 -8.840 -1.399 -3.127 1.00 0.00 C ATOM 718 O PRO A 47 -9.030 -2.485 -2.577 1.00 0.00 O ATOM 719 CB PRO A 47 -7.128 -2.143 -4.824 1.00 0.00 C ATOM 720 CG PRO A 47 -6.285 -3.138 -4.097 1.00 0.00 C ATOM 721 CD PRO A 47 -5.645 -2.408 -2.951 1.00 0.00 C ATOM 0 HA PRO A 47 -7.600 -0.100 -4.217 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.015 -2.614 -5.248 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -6.580 -1.693 -5.652 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.892 -3.969 -3.736 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.528 -3.560 -4.758 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.644 -3.014 -2.045 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.607 -2.159 -3.169 1.00 0.00 H new ATOM 729 N GLY A 48 -9.748 -0.431 -3.158 1.00 0.00 N ATOM 730 CA GLY A 48 -11.009 -0.572 -2.452 1.00 0.00 C ATOM 731 C GLY A 48 -11.798 -1.796 -2.879 1.00 0.00 C ATOM 732 O GLY A 48 -12.717 -2.228 -2.182 1.00 0.00 O ATOM 0 H GLY A 48 -9.634 0.450 -3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -10.814 -0.628 -1.381 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.614 0.319 -2.620 1.00 0.00 H new ATOM 736 N ARG A 49 -11.419 -2.367 -4.011 1.00 0.00 N ATOM 737 CA ARG A 49 -12.088 -3.548 -4.535 1.00 0.00 C ATOM 738 C ARG A 49 -11.239 -4.814 -4.387 1.00 0.00 C ATOM 739 O ARG A 49 -11.452 -5.789 -5.104 1.00 0.00 O ATOM 740 CB ARG A 49 -12.498 -3.341 -6.005 1.00 0.00 C ATOM 741 CG ARG A 49 -11.497 -2.549 -6.848 1.00 0.00 C ATOM 742 CD ARG A 49 -10.142 -3.241 -6.968 1.00 0.00 C ATOM 743 NE ARG A 49 -10.228 -4.530 -7.651 1.00 0.00 N ATOM 744 CZ ARG A 49 -9.198 -5.122 -8.256 1.00 0.00 C ATOM 745 NH1 ARG A 49 -8.007 -4.533 -8.290 1.00 0.00 N ATOM 746 NH2 ARG A 49 -9.361 -6.304 -8.833 1.00 0.00 N ATOM 0 H ARG A 49 -10.648 -2.030 -4.587 1.00 0.00 H new ATOM 0 HA ARG A 49 -12.988 -3.692 -3.936 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.647 -4.317 -6.466 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -13.459 -2.827 -6.030 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.910 -2.396 -7.845 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -11.358 -1.563 -6.406 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.454 -2.592 -7.510 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -9.724 -3.389 -5.972 1.00 0.00 H new ATOM 0 HE ARG A 49 -11.130 -5.005 -7.666 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.876 -3.622 -7.851 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.224 -4.992 -8.755 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -10.273 -6.759 -8.814 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.574 -6.758 -9.296 1.00 0.00 H new