USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 369 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 17 GLN : amide:sc= -1.54 K(o=-4.8,f=-5.4) USER MOD Set 1.2: A 21 SER OG : rot 7:sc= -3.23! USER MOD Set 2.1: A 4 SER OG : rot 78:sc= -0.863! USER MOD Set 2.2: A 9 THR OG1 : rot 26:sc= -4.51! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0884) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -61:sc= -3.68! USER MOD Single : A 15 GLN : amide:sc= -0.821 K(o=-0.82,f=-2.8!) USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.038 F(o=-1.4!,f=-0.038) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 17:sc= 0.551! USER MOD Single : A 38 HIS : no HD1:sc= -0.17 X(o=-0.17,f=-0.008) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.467 -12.251 31.085 1.00 0.00 N ATOM 2 CA ALA A 1 -2.797 -11.591 31.216 1.00 0.00 C ATOM 3 C ALA A 1 -2.894 -10.438 30.215 1.00 0.00 C ATOM 4 O ALA A 1 -2.108 -9.512 30.241 1.00 0.00 O ATOM 5 CB ALA A 1 -2.959 -11.049 32.637 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.400 -13.035 31.765 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.356 -12.620 30.119 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.715 -11.559 31.279 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.585 -12.316 31.012 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.931 -10.566 32.734 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.889 -11.871 33.350 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.172 -10.323 32.842 1.00 0.00 H new ATOM 13 N ASP A 2 -3.854 -10.485 29.332 1.00 0.00 N ATOM 14 CA ASP A 2 -4.001 -9.391 28.332 1.00 0.00 C ATOM 15 C ASP A 2 -5.397 -9.452 27.709 1.00 0.00 C ATOM 16 O ASP A 2 -6.192 -10.314 28.025 1.00 0.00 O ATOM 17 CB ASP A 2 -2.946 -9.557 27.236 1.00 0.00 C ATOM 18 CG ASP A 2 -3.051 -10.959 26.634 1.00 0.00 C ATOM 19 OD1 ASP A 2 -3.924 -11.163 25.806 1.00 0.00 O ATOM 20 OD2 ASP A 2 -2.257 -11.805 27.010 1.00 0.00 O ATOM 0 H ASP A 2 -4.543 -11.234 29.260 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.865 -8.428 28.825 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.091 -8.805 26.460 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.950 -9.401 27.649 1.00 0.00 H new ATOM 25 N LYS A 3 -5.701 -8.542 26.825 1.00 0.00 N ATOM 26 CA LYS A 3 -7.046 -8.546 26.181 1.00 0.00 C ATOM 27 C LYS A 3 -7.066 -9.529 25.039 1.00 0.00 C ATOM 28 O LYS A 3 -7.292 -10.704 25.245 1.00 0.00 O ATOM 29 CB LYS A 3 -7.385 -7.145 25.671 1.00 0.00 C ATOM 30 CG LYS A 3 -8.212 -6.403 26.723 1.00 0.00 C ATOM 31 CD LYS A 3 -7.305 -5.977 27.879 1.00 0.00 C ATOM 32 CE LYS A 3 -7.792 -4.642 28.446 1.00 0.00 C ATOM 33 NZ LYS A 3 -9.146 -4.820 29.042 1.00 0.00 N ATOM 0 H LYS A 3 -5.076 -7.795 26.520 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.792 -8.844 26.918 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.470 -6.593 25.458 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.942 -7.212 24.736 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.686 -5.528 26.278 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.011 -7.046 27.092 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.310 -6.739 28.659 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.276 -5.883 27.532 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.095 -4.280 29.202 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.826 -3.890 27.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.399 -3.972 29.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.843 -4.964 28.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.142 -5.648 29.671 1.00 0.00 H new ATOM 47 N SER A 4 -6.884 -9.095 23.827 1.00 0.00 N ATOM 48 CA SER A 4 -6.966 -10.096 22.746 1.00 0.00 C ATOM 49 C SER A 4 -8.318 -10.741 22.887 1.00 0.00 C ATOM 50 O SER A 4 -8.502 -11.830 22.482 1.00 0.00 O ATOM 51 CB SER A 4 -5.857 -11.120 22.958 1.00 0.00 C ATOM 52 OG SER A 4 -6.348 -12.196 23.748 1.00 0.00 O ATOM 0 H SER A 4 -6.690 -8.133 23.549 1.00 0.00 H new ATOM 0 HA SER A 4 -6.847 -9.662 21.753 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.503 -11.493 21.997 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.005 -10.652 23.451 1.00 0.00 H new ATOM 0 HG SER A 4 -6.897 -12.787 23.191 1.00 0.00 H new ATOM 58 N ASP A 5 -9.248 -10.048 23.510 1.00 0.00 N ATOM 59 CA ASP A 5 -10.619 -10.602 23.766 1.00 0.00 C ATOM 60 C ASP A 5 -10.639 -12.097 23.563 1.00 0.00 C ATOM 61 O ASP A 5 -11.535 -12.629 22.941 1.00 0.00 O ATOM 62 CB ASP A 5 -11.688 -9.929 22.905 1.00 0.00 C ATOM 63 CG ASP A 5 -12.988 -9.812 23.703 1.00 0.00 C ATOM 64 OD1 ASP A 5 -13.000 -9.073 24.674 1.00 0.00 O ATOM 65 OD2 ASP A 5 -13.950 -10.464 23.330 1.00 0.00 O ATOM 0 H ASP A 5 -9.109 -9.100 23.859 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.860 -10.385 24.807 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.350 -8.941 22.594 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.857 -10.509 21.997 1.00 0.00 H new ATOM 70 N LEU A 6 -9.612 -12.753 24.073 1.00 0.00 N ATOM 71 CA LEU A 6 -9.450 -14.238 23.900 1.00 0.00 C ATOM 72 C LEU A 6 -10.320 -14.720 22.780 1.00 0.00 C ATOM 73 O LEU A 6 -11.131 -15.619 22.878 1.00 0.00 O ATOM 74 CB LEU A 6 -9.787 -14.950 25.151 1.00 0.00 C ATOM 75 CG LEU A 6 -8.529 -15.663 25.578 1.00 0.00 C ATOM 76 CD1 LEU A 6 -7.648 -14.688 26.352 1.00 0.00 C ATOM 77 CD2 LEU A 6 -8.874 -16.877 26.441 1.00 0.00 C ATOM 0 H LEU A 6 -8.867 -12.310 24.611 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.408 -14.447 23.657 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.119 -14.252 25.919 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.600 -15.657 24.990 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.991 -16.018 24.699 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.735 -15.193 26.666 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.393 -13.842 25.714 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.185 -14.331 27.231 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.956 -17.382 26.742 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.416 -16.550 27.328 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.496 -17.565 25.869 1.00 0.00 H new ATOM 89 N GLY A 7 -10.128 -14.048 21.740 1.00 0.00 N ATOM 90 CA GLY A 7 -10.880 -14.276 20.480 1.00 0.00 C ATOM 91 C GLY A 7 -10.588 -13.071 19.611 1.00 0.00 C ATOM 92 O GLY A 7 -10.209 -13.185 18.462 1.00 0.00 O ATOM 0 H GLY A 7 -9.443 -13.295 21.679 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.560 -15.197 19.993 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.949 -14.371 20.672 1.00 0.00 H new ATOM 96 N TYR A 8 -10.685 -11.907 20.192 1.00 0.00 N ATOM 97 CA TYR A 8 -10.333 -10.696 19.461 1.00 0.00 C ATOM 98 C TYR A 8 -8.871 -10.869 19.114 1.00 0.00 C ATOM 99 O TYR A 8 -8.375 -10.346 18.161 1.00 0.00 O ATOM 100 CB TYR A 8 -10.548 -9.504 20.374 1.00 0.00 C ATOM 101 CG TYR A 8 -9.689 -8.344 19.978 1.00 0.00 C ATOM 102 CD1 TYR A 8 -10.012 -7.525 18.885 1.00 0.00 C ATOM 103 CD2 TYR A 8 -8.569 -8.084 20.747 1.00 0.00 C ATOM 104 CE1 TYR A 8 -9.187 -6.436 18.571 1.00 0.00 C ATOM 105 CE2 TYR A 8 -7.742 -6.997 20.442 1.00 0.00 C ATOM 106 CZ TYR A 8 -8.052 -6.170 19.352 1.00 0.00 C ATOM 107 OH TYR A 8 -7.240 -5.097 19.047 1.00 0.00 O ATOM 0 H TYR A 8 -10.998 -11.760 21.152 1.00 0.00 H new ATOM 0 HA TYR A 8 -10.931 -10.533 18.565 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -11.596 -9.207 20.345 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -10.325 -9.788 21.403 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.889 -7.732 18.290 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.332 -8.722 21.586 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.425 -5.803 17.729 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.868 -6.795 21.044 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.499 -5.055 19.687 1.00 0.00 H new ATOM 117 N THR A 9 -8.187 -11.644 19.902 1.00 0.00 N ATOM 118 CA THR A 9 -6.743 -11.915 19.616 1.00 0.00 C ATOM 119 C THR A 9 -6.572 -12.179 18.113 1.00 0.00 C ATOM 120 O THR A 9 -5.771 -11.557 17.441 1.00 0.00 O ATOM 121 CB THR A 9 -6.289 -13.170 20.380 1.00 0.00 C ATOM 122 OG1 THR A 9 -6.763 -13.115 21.696 1.00 0.00 O ATOM 123 CG2 THR A 9 -4.763 -13.258 20.379 1.00 0.00 C ATOM 0 H THR A 9 -8.559 -12.104 20.733 1.00 0.00 H new ATOM 0 HA THR A 9 -6.149 -11.056 19.926 1.00 0.00 H new ATOM 0 HB THR A 9 -6.693 -14.055 19.889 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.570 -12.560 21.730 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.450 -14.150 20.922 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.402 -13.313 19.352 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.347 -12.374 20.862 1.00 0.00 H new ATOM 131 N GLY A 10 -7.315 -13.120 17.590 1.00 0.00 N ATOM 132 CA GLY A 10 -7.201 -13.462 16.135 1.00 0.00 C ATOM 133 C GLY A 10 -7.778 -12.339 15.265 1.00 0.00 C ATOM 134 O GLY A 10 -7.042 -11.589 14.648 1.00 0.00 O ATOM 0 H GLY A 10 -8.000 -13.670 18.108 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.155 -13.627 15.877 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.730 -14.393 15.933 1.00 0.00 H new ATOM 138 N LEU A 11 -9.086 -12.227 15.192 1.00 0.00 N ATOM 139 CA LEU A 11 -9.705 -11.164 14.355 1.00 0.00 C ATOM 140 C LEU A 11 -8.879 -9.897 14.460 1.00 0.00 C ATOM 141 O LEU A 11 -8.817 -9.140 13.540 1.00 0.00 O ATOM 142 CB LEU A 11 -11.165 -10.932 14.790 1.00 0.00 C ATOM 143 CG LEU A 11 -11.270 -9.746 15.752 1.00 0.00 C ATOM 144 CD1 LEU A 11 -11.696 -8.501 14.980 1.00 0.00 C ATOM 145 CD2 LEU A 11 -12.317 -10.052 16.824 1.00 0.00 C ATOM 0 H LEU A 11 -9.747 -12.831 15.680 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.720 -11.475 13.310 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -11.785 -10.749 13.912 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.552 -11.830 15.271 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.301 -9.574 16.221 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.771 -7.656 15.665 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.957 -8.280 14.210 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.665 -8.676 14.513 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.393 -9.208 17.510 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.284 -10.223 16.350 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -12.022 -10.944 17.377 1.00 0.00 H new ATOM 157 N THR A 12 -8.221 -9.684 15.563 1.00 0.00 N ATOM 158 CA THR A 12 -7.368 -8.485 15.689 1.00 0.00 C ATOM 159 C THR A 12 -6.485 -8.442 14.491 1.00 0.00 C ATOM 160 O THR A 12 -6.622 -7.624 13.627 1.00 0.00 O ATOM 161 CB THR A 12 -6.486 -8.572 16.938 1.00 0.00 C ATOM 162 OG1 THR A 12 -7.288 -8.329 18.062 1.00 0.00 O ATOM 163 CG2 THR A 12 -5.373 -7.523 16.870 1.00 0.00 C ATOM 0 H THR A 12 -8.241 -10.293 16.381 1.00 0.00 H new ATOM 0 HA THR A 12 -7.994 -7.596 15.768 1.00 0.00 H new ATOM 0 HB THR A 12 -6.031 -9.561 17.001 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.672 -7.429 18.002 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.752 -7.593 17.763 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.760 -7.700 15.986 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.814 -6.528 16.812 1.00 0.00 H new ATOM 171 N ASP A 13 -5.581 -9.349 14.454 1.00 0.00 N ATOM 172 CA ASP A 13 -4.632 -9.438 13.316 1.00 0.00 C ATOM 173 C ASP A 13 -5.305 -8.961 12.046 1.00 0.00 C ATOM 174 O ASP A 13 -4.685 -8.354 11.196 1.00 0.00 O ATOM 175 CB ASP A 13 -4.143 -10.879 13.152 1.00 0.00 C ATOM 176 CG ASP A 13 -2.629 -10.932 13.369 1.00 0.00 C ATOM 177 OD1 ASP A 13 -1.928 -10.197 12.694 1.00 0.00 O ATOM 178 OD2 ASP A 13 -2.197 -11.706 14.207 1.00 0.00 O ATOM 0 H ASP A 13 -5.447 -10.056 15.177 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.772 -8.800 13.518 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.647 -11.529 13.868 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.392 -11.248 12.157 1.00 0.00 H new ATOM 183 N GLU A 14 -6.577 -9.176 11.921 1.00 0.00 N ATOM 184 CA GLU A 14 -7.245 -8.666 10.714 1.00 0.00 C ATOM 185 C GLU A 14 -7.599 -7.189 10.917 1.00 0.00 C ATOM 186 O GLU A 14 -7.278 -6.359 10.098 1.00 0.00 O ATOM 187 CB GLU A 14 -8.516 -9.441 10.443 1.00 0.00 C ATOM 188 CG GLU A 14 -8.721 -9.564 8.933 1.00 0.00 C ATOM 189 CD GLU A 14 -8.627 -11.034 8.521 1.00 0.00 C ATOM 190 OE1 GLU A 14 -7.516 -11.516 8.368 1.00 0.00 O ATOM 191 OE2 GLU A 14 -9.666 -11.653 8.365 1.00 0.00 O ATOM 0 H GLU A 14 -7.168 -9.672 12.588 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.569 -8.781 9.866 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.455 -10.431 10.895 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.368 -8.935 10.897 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.694 -9.159 8.654 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.968 -8.979 8.405 1.00 0.00 H new ATOM 198 N GLN A 15 -8.246 -6.853 12.009 1.00 0.00 N ATOM 199 CA GLN A 15 -8.596 -5.427 12.266 1.00 0.00 C ATOM 200 C GLN A 15 -7.311 -4.673 12.456 1.00 0.00 C ATOM 201 O GLN A 15 -7.052 -3.653 11.852 1.00 0.00 O ATOM 202 CB GLN A 15 -9.412 -5.313 13.537 1.00 0.00 C ATOM 203 CG GLN A 15 -10.484 -6.398 13.579 1.00 0.00 C ATOM 204 CD GLN A 15 -11.181 -6.494 12.219 1.00 0.00 C ATOM 205 OE1 GLN A 15 -11.068 -7.492 11.535 1.00 0.00 O ATOM 206 NE2 GLN A 15 -11.902 -5.492 11.797 1.00 0.00 N ATOM 0 H GLN A 15 -8.545 -7.508 12.731 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.175 -5.029 11.433 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.759 -5.404 14.405 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.879 -4.329 13.590 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.034 -7.357 13.835 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.214 -6.171 14.356 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -11.997 -4.654 12.371 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.371 -5.546 10.893 1.00 0.00 H new ATOM 215 N ALA A 16 -6.488 -5.204 13.284 1.00 0.00 N ATOM 216 CA ALA A 16 -5.173 -4.595 13.511 1.00 0.00 C ATOM 217 C ALA A 16 -4.581 -4.313 12.134 1.00 0.00 C ATOM 218 O ALA A 16 -3.785 -3.415 11.959 1.00 0.00 O ATOM 219 CB ALA A 16 -4.305 -5.593 14.269 1.00 0.00 C ATOM 0 H ALA A 16 -6.672 -6.050 13.824 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.236 -3.676 14.093 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.322 -5.158 14.448 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.775 -5.832 15.223 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.197 -6.503 13.679 1.00 0.00 H new ATOM 225 N GLN A 17 -4.998 -5.072 11.144 1.00 0.00 N ATOM 226 CA GLN A 17 -4.486 -4.837 9.766 1.00 0.00 C ATOM 227 C GLN A 17 -5.355 -3.781 9.094 1.00 0.00 C ATOM 228 O GLN A 17 -4.885 -2.986 8.304 1.00 0.00 O ATOM 229 CB GLN A 17 -4.502 -6.155 8.987 1.00 0.00 C ATOM 230 CG GLN A 17 -5.482 -6.116 7.801 1.00 0.00 C ATOM 231 CD GLN A 17 -5.208 -7.303 6.876 1.00 0.00 C ATOM 232 OE1 GLN A 17 -4.758 -8.342 7.317 1.00 0.00 O ATOM 233 NE2 GLN A 17 -5.462 -7.192 5.600 1.00 0.00 N ATOM 0 H GLN A 17 -5.666 -5.837 11.236 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.458 -4.475 9.793 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.498 -6.371 8.620 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.778 -6.969 9.658 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.510 -6.152 8.163 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.370 -5.180 7.253 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.840 -6.320 5.229 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.283 -7.977 4.974 1.00 0.00 H new ATOM 242 N GLU A 18 -6.617 -3.749 9.429 1.00 0.00 N ATOM 243 CA GLU A 18 -7.519 -2.723 8.843 1.00 0.00 C ATOM 244 C GLU A 18 -6.791 -1.386 8.903 1.00 0.00 C ATOM 245 O GLU A 18 -7.058 -0.479 8.141 1.00 0.00 O ATOM 246 CB GLU A 18 -8.814 -2.645 9.654 1.00 0.00 C ATOM 247 CG GLU A 18 -9.998 -3.028 8.764 1.00 0.00 C ATOM 248 CD GLU A 18 -9.861 -4.490 8.335 1.00 0.00 C ATOM 249 OE1 GLU A 18 -9.114 -5.209 8.979 1.00 0.00 O ATOM 250 OE2 GLU A 18 -10.506 -4.867 7.370 1.00 0.00 O ATOM 0 H GLU A 18 -7.061 -4.392 10.085 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.773 -2.977 7.814 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.759 -3.315 10.512 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.951 -1.637 10.045 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.934 -2.882 9.303 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.031 -2.382 7.887 1.00 0.00 H new ATOM 257 N LEU A 19 -5.854 -1.274 9.807 1.00 0.00 N ATOM 258 CA LEU A 19 -5.071 -0.027 9.927 1.00 0.00 C ATOM 259 C LEU A 19 -3.629 -0.299 9.504 1.00 0.00 C ATOM 260 O LEU A 19 -2.935 0.581 9.050 1.00 0.00 O ATOM 261 CB LEU A 19 -5.090 0.445 11.377 1.00 0.00 C ATOM 262 CG LEU A 19 -4.159 -0.419 12.226 1.00 0.00 C ATOM 263 CD1 LEU A 19 -2.846 0.334 12.458 1.00 0.00 C ATOM 264 CD2 LEU A 19 -4.826 -0.716 13.572 1.00 0.00 C ATOM 0 H LEU A 19 -5.601 -2.006 10.471 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.504 0.742 9.288 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.780 1.488 11.431 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.105 0.393 11.770 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.955 -1.357 11.710 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.178 -0.278 13.064 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.374 0.547 11.499 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.050 1.270 12.977 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.163 -1.332 14.179 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.028 0.220 14.092 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.763 -1.247 13.404 1.00 0.00 H new ATOM 276 N HIS A 20 -3.170 -1.510 9.674 1.00 0.00 N ATOM 277 CA HIS A 20 -1.770 -1.839 9.307 1.00 0.00 C ATOM 278 C HIS A 20 -1.673 -2.268 7.845 1.00 0.00 C ATOM 279 O HIS A 20 -1.226 -1.512 7.007 1.00 0.00 O ATOM 280 CB HIS A 20 -1.277 -2.982 10.174 1.00 0.00 C ATOM 281 CG HIS A 20 -0.178 -2.490 11.066 1.00 0.00 C ATOM 282 ND1 HIS A 20 -0.207 -1.876 12.289 1.00 0.00 N flip ATOM 283 CD2 HIS A 20 1.161 -2.602 10.727 1.00 0.00 C flip ATOM 284 CE1 HIS A 20 1.092 -1.608 12.711 1.00 0.00 C flip ATOM 285 NE2 HIS A 20 1.878 -2.066 11.732 1.00 0.00 N flip ATOM 0 H HIS A 20 -3.711 -2.287 10.054 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.162 -0.948 9.459 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.097 -3.379 10.773 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.915 -3.798 9.548 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.557 -3.039 9.822 1.00 0.00 H new ATOM 0 HE1 HIS A 20 1.399 -1.133 13.631 1.00 0.00 H new ATOM 0 HE2 HIS A 20 2.897 -2.016 11.745 1.00 0.00 H new ATOM 293 N SER A 21 -2.060 -3.491 7.539 1.00 0.00 N ATOM 294 CA SER A 21 -1.969 -3.987 6.136 1.00 0.00 C ATOM 295 C SER A 21 -2.266 -2.865 5.191 1.00 0.00 C ATOM 296 O SER A 21 -1.409 -2.351 4.505 1.00 0.00 O ATOM 297 CB SER A 21 -3.005 -5.071 5.872 1.00 0.00 C ATOM 298 OG SER A 21 -2.711 -6.222 6.652 1.00 0.00 O ATOM 0 H SER A 21 -2.435 -4.163 8.209 1.00 0.00 H new ATOM 0 HA SER A 21 -0.964 -4.383 5.990 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.001 -4.701 6.115 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.011 -5.330 4.813 1.00 0.00 H new ATOM 0 HG SER A 21 -1.973 -6.022 7.265 1.00 0.00 H new ATOM 304 N VAL A 22 -3.495 -2.490 5.181 1.00 0.00 N ATOM 305 CA VAL A 22 -3.954 -1.389 4.329 1.00 0.00 C ATOM 306 C VAL A 22 -2.863 -0.308 4.289 1.00 0.00 C ATOM 307 O VAL A 22 -2.449 0.150 3.243 1.00 0.00 O ATOM 308 CB VAL A 22 -5.245 -0.833 4.947 1.00 0.00 C ATOM 309 CG1 VAL A 22 -5.193 -1.005 6.476 1.00 0.00 C ATOM 310 CG2 VAL A 22 -5.407 0.653 4.607 1.00 0.00 C ATOM 0 H VAL A 22 -4.226 -2.917 5.749 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.148 -1.724 3.310 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.095 -1.381 4.539 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.108 -0.611 6.918 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.098 -2.063 6.720 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.335 -0.463 6.874 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.327 1.030 5.053 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.558 1.211 5.001 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.452 0.776 3.525 1.00 0.00 H new ATOM 320 N TYR A 23 -2.397 0.079 5.444 1.00 0.00 N ATOM 321 CA TYR A 23 -1.325 1.109 5.539 1.00 0.00 C ATOM 322 C TYR A 23 -0.166 0.737 4.620 1.00 0.00 C ATOM 323 O TYR A 23 0.105 1.401 3.640 1.00 0.00 O ATOM 324 CB TYR A 23 -0.803 1.147 6.975 1.00 0.00 C ATOM 325 CG TYR A 23 -0.634 2.575 7.423 1.00 0.00 C ATOM 326 CD1 TYR A 23 0.128 3.461 6.655 1.00 0.00 C ATOM 327 CD2 TYR A 23 -1.236 3.011 8.608 1.00 0.00 C ATOM 328 CE1 TYR A 23 0.287 4.788 7.074 1.00 0.00 C ATOM 329 CE2 TYR A 23 -1.078 4.334 9.029 1.00 0.00 C ATOM 330 CZ TYR A 23 -0.317 5.225 8.261 1.00 0.00 C ATOM 331 OH TYR A 23 -0.160 6.532 8.675 1.00 0.00 O ATOM 0 H TYR A 23 -2.720 -0.282 6.342 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.731 2.078 5.248 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.497 0.629 7.637 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.150 0.622 7.038 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.593 3.123 5.741 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.824 2.324 9.199 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.875 5.474 6.483 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.542 4.669 9.945 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.644 6.669 9.516 1.00 0.00 H new ATOM 341 N MET A 24 0.535 -0.315 4.945 1.00 0.00 N ATOM 342 CA MET A 24 1.696 -0.725 4.108 1.00 0.00 C ATOM 343 C MET A 24 1.240 -1.056 2.680 1.00 0.00 C ATOM 344 O MET A 24 2.049 -1.245 1.794 1.00 0.00 O ATOM 345 CB MET A 24 2.360 -1.954 4.733 1.00 0.00 C ATOM 346 CG MET A 24 3.820 -1.635 5.055 1.00 0.00 C ATOM 347 SD MET A 24 4.581 -3.056 5.879 1.00 0.00 S ATOM 348 CE MET A 24 6.037 -3.183 4.812 1.00 0.00 C ATOM 0 H MET A 24 0.353 -0.908 5.755 1.00 0.00 H new ATOM 0 HA MET A 24 2.408 0.099 4.063 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.831 -2.244 5.641 1.00 0.00 H new ATOM 0 HB3 MET A 24 2.304 -2.799 4.047 1.00 0.00 H new ATOM 0 HG2 MET A 24 4.362 -1.399 4.139 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.878 -0.755 5.696 1.00 0.00 H new ATOM 0 HE1 MET A 24 6.661 -4.012 5.145 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.720 -3.357 3.784 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.608 -2.256 4.864 1.00 0.00 H new ATOM 358 N SER A 25 -0.042 -1.126 2.445 1.00 0.00 N ATOM 359 CA SER A 25 -0.533 -1.442 1.074 1.00 0.00 C ATOM 360 C SER A 25 -0.524 -0.167 0.228 1.00 0.00 C ATOM 361 O SER A 25 0.286 -0.006 -0.663 1.00 0.00 O ATOM 362 CB SER A 25 -1.957 -1.991 1.155 1.00 0.00 C ATOM 363 OG SER A 25 -2.127 -3.004 0.172 1.00 0.00 O ATOM 0 H SER A 25 -0.770 -0.978 3.143 1.00 0.00 H new ATOM 0 HA SER A 25 0.116 -2.189 0.617 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.146 -2.397 2.149 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.678 -1.189 0.996 1.00 0.00 H new ATOM 0 HG SER A 25 -3.039 -3.359 0.223 1.00 0.00 H new ATOM 369 N GLY A 26 -1.414 0.746 0.506 1.00 0.00 N ATOM 370 CA GLY A 26 -1.448 2.013 -0.275 1.00 0.00 C ATOM 371 C GLY A 26 -0.079 2.673 -0.192 1.00 0.00 C ATOM 372 O GLY A 26 0.337 3.403 -1.070 1.00 0.00 O ATOM 0 H GLY A 26 -2.118 0.669 1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.707 1.810 -1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.214 2.680 0.120 1.00 0.00 H new ATOM 376 N LEU A 27 0.621 2.410 0.869 1.00 0.00 N ATOM 377 CA LEU A 27 1.971 2.994 1.054 1.00 0.00 C ATOM 378 C LEU A 27 2.847 2.660 -0.157 1.00 0.00 C ATOM 379 O LEU A 27 3.320 3.536 -0.854 1.00 0.00 O ATOM 380 CB LEU A 27 2.575 2.382 2.312 1.00 0.00 C ATOM 381 CG LEU A 27 2.635 3.430 3.426 1.00 0.00 C ATOM 382 CD1 LEU A 27 1.296 4.167 3.514 1.00 0.00 C ATOM 383 CD2 LEU A 27 2.918 2.733 4.760 1.00 0.00 C ATOM 0 H LEU A 27 0.309 1.805 1.629 1.00 0.00 H new ATOM 0 HA LEU A 27 1.909 4.078 1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.977 1.530 2.635 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.576 2.007 2.100 1.00 0.00 H new ATOM 0 HG LEU A 27 3.428 4.146 3.208 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.342 4.912 4.308 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.089 4.661 2.564 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.502 3.453 3.732 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.962 3.476 5.557 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.123 2.019 4.973 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.871 2.208 4.701 1.00 0.00 H new ATOM 395 N TRP A 28 3.071 1.398 -0.409 1.00 0.00 N ATOM 396 CA TRP A 28 3.918 1.001 -1.562 1.00 0.00 C ATOM 397 C TRP A 28 3.154 1.170 -2.873 1.00 0.00 C ATOM 398 O TRP A 28 3.642 0.828 -3.932 1.00 0.00 O ATOM 399 CB TRP A 28 4.335 -0.459 -1.407 1.00 0.00 C ATOM 400 CG TRP A 28 5.626 -0.665 -2.112 1.00 0.00 C ATOM 401 CD1 TRP A 28 6.639 0.213 -2.086 1.00 0.00 C ATOM 402 CD2 TRP A 28 6.064 -1.783 -2.937 1.00 0.00 C ATOM 403 NE1 TRP A 28 7.686 -0.284 -2.841 1.00 0.00 N ATOM 404 CE2 TRP A 28 7.379 -1.515 -3.388 1.00 0.00 C ATOM 405 CE3 TRP A 28 5.459 -2.988 -3.334 1.00 0.00 C ATOM 406 CZ2 TRP A 28 8.069 -2.412 -4.205 1.00 0.00 C ATOM 407 CZ3 TRP A 28 6.150 -3.894 -4.156 1.00 0.00 C ATOM 408 CH2 TRP A 28 7.453 -3.606 -4.590 1.00 0.00 C ATOM 0 H TRP A 28 2.699 0.623 0.140 1.00 0.00 H new ATOM 0 HA TRP A 28 4.800 1.641 -1.584 1.00 0.00 H new ATOM 0 HB2 TRP A 28 4.436 -0.713 -0.352 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.570 -1.116 -1.821 1.00 0.00 H new ATOM 0 HD1 TRP A 28 6.638 1.156 -1.560 1.00 0.00 H new ATOM 0 HE1 TRP A 28 8.574 0.198 -2.977 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.457 -3.219 -3.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.071 -2.185 -4.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 5.676 -4.817 -4.455 1.00 0.00 H new ATOM 0 HH2 TRP A 28 7.980 -4.307 -5.221 1.00 0.00 H new ATOM 419 N LEU A 29 1.971 1.698 -2.818 1.00 0.00 N ATOM 420 CA LEU A 29 1.192 1.894 -4.056 1.00 0.00 C ATOM 421 C LEU A 29 1.528 3.279 -4.609 1.00 0.00 C ATOM 422 O LEU A 29 2.022 3.414 -5.703 1.00 0.00 O ATOM 423 CB LEU A 29 -0.298 1.762 -3.705 1.00 0.00 C ATOM 424 CG LEU A 29 -1.162 2.706 -4.541 1.00 0.00 C ATOM 425 CD1 LEU A 29 -1.436 2.076 -5.905 1.00 0.00 C ATOM 426 CD2 LEU A 29 -2.479 2.937 -3.804 1.00 0.00 C ATOM 0 H LEU A 29 1.509 2.004 -1.961 1.00 0.00 H new ATOM 0 HA LEU A 29 1.432 1.152 -4.818 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.620 0.734 -3.868 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.443 1.978 -2.646 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.647 3.655 -4.688 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.052 2.750 -6.500 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.492 1.898 -6.420 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.960 1.130 -5.770 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.109 3.609 -4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.992 1.985 -3.669 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.277 3.382 -2.830 1.00 0.00 H new ATOM 438 N PHE A 30 1.263 4.311 -3.859 1.00 0.00 N ATOM 439 CA PHE A 30 1.569 5.669 -4.343 1.00 0.00 C ATOM 440 C PHE A 30 3.078 5.898 -4.313 1.00 0.00 C ATOM 441 O PHE A 30 3.575 6.914 -4.757 1.00 0.00 O ATOM 442 CB PHE A 30 0.874 6.697 -3.455 1.00 0.00 C ATOM 443 CG PHE A 30 -0.321 7.269 -4.180 1.00 0.00 C ATOM 444 CD1 PHE A 30 -1.060 6.465 -5.056 1.00 0.00 C ATOM 445 CD2 PHE A 30 -0.689 8.604 -3.976 1.00 0.00 C ATOM 446 CE1 PHE A 30 -2.167 6.996 -5.728 1.00 0.00 C ATOM 447 CE2 PHE A 30 -1.796 9.135 -4.648 1.00 0.00 C ATOM 448 CZ PHE A 30 -2.535 8.331 -5.523 1.00 0.00 C ATOM 0 H PHE A 30 0.846 4.264 -2.929 1.00 0.00 H new ATOM 0 HA PHE A 30 1.211 5.777 -5.367 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.557 6.231 -2.522 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.569 7.495 -3.193 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.776 5.435 -5.213 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.119 9.224 -3.300 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.737 6.376 -6.404 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.080 10.165 -4.491 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.390 8.741 -6.041 1.00 0.00 H new ATOM 458 N SER A 31 3.808 4.954 -3.801 1.00 0.00 N ATOM 459 CA SER A 31 5.289 5.098 -3.746 1.00 0.00 C ATOM 460 C SER A 31 5.898 4.381 -4.949 1.00 0.00 C ATOM 461 O SER A 31 7.060 4.537 -5.251 1.00 0.00 O ATOM 462 CB SER A 31 5.822 4.482 -2.452 1.00 0.00 C ATOM 463 OG SER A 31 7.134 3.983 -2.676 1.00 0.00 O ATOM 0 H SER A 31 3.444 4.083 -3.415 1.00 0.00 H new ATOM 0 HA SER A 31 5.558 6.154 -3.770 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.835 5.229 -1.658 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.166 3.677 -2.121 1.00 0.00 H new ATOM 0 HG SER A 31 7.499 4.378 -3.495 1.00 0.00 H new ATOM 469 N ALA A 32 5.106 3.611 -5.645 1.00 0.00 N ATOM 470 CA ALA A 32 5.605 2.896 -6.851 1.00 0.00 C ATOM 471 C ALA A 32 4.974 3.561 -8.067 1.00 0.00 C ATOM 472 O ALA A 32 5.656 4.019 -8.958 1.00 0.00 O ATOM 473 CB ALA A 32 5.195 1.423 -6.778 1.00 0.00 C ATOM 0 H ALA A 32 4.124 3.446 -5.425 1.00 0.00 H new ATOM 0 HA ALA A 32 6.692 2.944 -6.915 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.560 0.899 -7.661 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.624 0.970 -5.884 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.108 1.349 -6.736 1.00 0.00 H new ATOM 479 N VAL A 33 3.675 3.657 -8.092 1.00 0.00 N ATOM 480 CA VAL A 33 3.012 4.334 -9.227 1.00 0.00 C ATOM 481 C VAL A 33 3.648 5.689 -9.408 1.00 0.00 C ATOM 482 O VAL A 33 3.954 6.083 -10.499 1.00 0.00 O ATOM 483 CB VAL A 33 1.565 4.577 -8.907 1.00 0.00 C ATOM 484 CG1 VAL A 33 0.912 5.279 -10.097 1.00 0.00 C ATOM 485 CG2 VAL A 33 0.858 3.257 -8.608 1.00 0.00 C ATOM 0 H VAL A 33 3.048 3.294 -7.373 1.00 0.00 H new ATOM 0 HA VAL A 33 3.108 3.711 -10.116 1.00 0.00 H new ATOM 0 HB VAL A 33 1.484 5.208 -8.022 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.140 5.462 -9.879 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.415 6.228 -10.280 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.995 4.648 -10.982 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.190 3.449 -8.378 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.924 2.604 -9.478 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.334 2.774 -7.754 1.00 0.00 H new ATOM 495 N ALA A 34 3.838 6.413 -8.336 1.00 0.00 N ATOM 496 CA ALA A 34 4.467 7.749 -8.463 1.00 0.00 C ATOM 497 C ALA A 34 5.731 7.570 -9.261 1.00 0.00 C ATOM 498 O ALA A 34 5.911 8.148 -10.309 1.00 0.00 O ATOM 499 CB ALA A 34 4.861 8.278 -7.099 1.00 0.00 C ATOM 0 H ALA A 34 3.585 6.135 -7.388 1.00 0.00 H new ATOM 0 HA ALA A 34 3.770 8.442 -8.934 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.322 9.260 -7.209 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.974 8.361 -6.471 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.571 7.594 -6.635 1.00 0.00 H new ATOM 505 N ILE A 35 6.606 6.748 -8.757 1.00 0.00 N ATOM 506 CA ILE A 35 7.870 6.478 -9.458 1.00 0.00 C ATOM 507 C ILE A 35 7.577 6.336 -10.927 1.00 0.00 C ATOM 508 O ILE A 35 8.359 6.710 -11.772 1.00 0.00 O ATOM 509 CB ILE A 35 8.465 5.172 -8.975 1.00 0.00 C ATOM 510 CG1 ILE A 35 8.075 4.898 -7.536 1.00 0.00 C ATOM 511 CG2 ILE A 35 9.957 5.300 -9.088 1.00 0.00 C ATOM 512 CD1 ILE A 35 8.952 3.783 -6.961 1.00 0.00 C ATOM 0 H ILE A 35 6.489 6.249 -7.875 1.00 0.00 H new ATOM 0 HA ILE A 35 8.568 7.294 -9.268 1.00 0.00 H new ATOM 0 HB ILE A 35 8.093 4.342 -9.576 1.00 0.00 H new ATOM 0 HG12 ILE A 35 8.187 5.804 -6.941 1.00 0.00 H new ATOM 0 HG13 ILE A 35 7.025 4.610 -7.483 1.00 0.00 H new ATOM 0 HG21 ILE A 35 10.428 4.377 -8.749 1.00 0.00 H new ATOM 0 HG22 ILE A 35 10.229 5.485 -10.127 1.00 0.00 H new ATOM 0 HG23 ILE A 35 10.299 6.130 -8.470 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.666 3.592 -5.927 1.00 0.00 H new ATOM 0 HD12 ILE A 35 8.818 2.875 -7.549 1.00 0.00 H new ATOM 0 HD13 ILE A 35 9.998 4.087 -6.998 1.00 0.00 H new ATOM 524 N VAL A 36 6.440 5.798 -11.234 1.00 0.00 N ATOM 525 CA VAL A 36 6.081 5.637 -12.651 1.00 0.00 C ATOM 526 C VAL A 36 5.781 7.023 -13.208 1.00 0.00 C ATOM 527 O VAL A 36 6.313 7.431 -14.218 1.00 0.00 O ATOM 528 CB VAL A 36 4.864 4.729 -12.757 1.00 0.00 C ATOM 529 CG1 VAL A 36 4.695 4.282 -14.210 1.00 0.00 C ATOM 530 CG2 VAL A 36 5.081 3.504 -11.854 1.00 0.00 C ATOM 0 H VAL A 36 5.747 5.464 -10.564 1.00 0.00 H new ATOM 0 HA VAL A 36 6.891 5.182 -13.220 1.00 0.00 H new ATOM 0 HB VAL A 36 3.967 5.261 -12.441 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.824 3.631 -14.292 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.555 5.156 -14.846 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.585 3.740 -14.530 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.215 2.845 -11.921 1.00 0.00 H new ATOM 0 HG22 VAL A 36 5.972 2.967 -12.178 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.209 3.831 -10.822 1.00 0.00 H new ATOM 540 N ALA A 37 4.959 7.768 -12.531 1.00 0.00 N ATOM 541 CA ALA A 37 4.658 9.129 -12.986 1.00 0.00 C ATOM 542 C ALA A 37 5.980 9.812 -13.335 1.00 0.00 C ATOM 543 O ALA A 37 6.048 10.632 -14.228 1.00 0.00 O ATOM 544 CB ALA A 37 3.947 9.893 -11.867 1.00 0.00 C ATOM 0 H ALA A 37 4.483 7.481 -11.676 1.00 0.00 H new ATOM 0 HA ALA A 37 4.007 9.110 -13.860 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.722 10.905 -12.203 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.019 9.382 -11.610 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.592 9.937 -10.990 1.00 0.00 H new ATOM 550 N HIS A 38 7.044 9.468 -12.645 1.00 0.00 N ATOM 551 CA HIS A 38 8.351 10.096 -12.966 1.00 0.00 C ATOM 552 C HIS A 38 8.950 9.423 -14.204 1.00 0.00 C ATOM 553 O HIS A 38 9.490 10.074 -15.076 1.00 0.00 O ATOM 554 CB HIS A 38 9.304 9.940 -11.779 1.00 0.00 C ATOM 555 CG HIS A 38 8.793 10.748 -10.618 1.00 0.00 C ATOM 556 ND1 HIS A 38 9.451 10.791 -9.399 1.00 0.00 N ATOM 557 CD2 HIS A 38 7.687 11.550 -10.476 1.00 0.00 C ATOM 558 CE1 HIS A 38 8.742 11.594 -8.584 1.00 0.00 C ATOM 559 NE2 HIS A 38 7.657 12.083 -9.191 1.00 0.00 N ATOM 0 H HIS A 38 7.057 8.788 -11.885 1.00 0.00 H new ATOM 0 HA HIS A 38 8.204 11.157 -13.168 1.00 0.00 H new ATOM 0 HB2 HIS A 38 9.384 8.890 -11.498 1.00 0.00 H new ATOM 0 HB3 HIS A 38 10.304 10.273 -12.056 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.952 11.738 -11.245 1.00 0.00 H new ATOM 0 HE1 HIS A 38 9.017 11.816 -7.563 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.957 12.712 -8.797 1.00 0.00 H new ATOM 567 N LEU A 39 8.848 8.125 -14.294 1.00 0.00 N ATOM 568 CA LEU A 39 9.394 7.411 -15.474 1.00 0.00 C ATOM 569 C LEU A 39 8.317 7.356 -16.550 1.00 0.00 C ATOM 570 O LEU A 39 8.436 7.982 -17.580 1.00 0.00 O ATOM 571 CB LEU A 39 9.799 5.990 -15.079 1.00 0.00 C ATOM 572 CG LEU A 39 10.522 6.018 -13.733 1.00 0.00 C ATOM 573 CD1 LEU A 39 10.547 4.609 -13.139 1.00 0.00 C ATOM 574 CD2 LEU A 39 11.957 6.511 -13.936 1.00 0.00 C ATOM 0 H LEU A 39 8.406 7.528 -13.594 1.00 0.00 H new ATOM 0 HA LEU A 39 10.272 7.935 -15.851 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.916 5.354 -15.016 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.447 5.560 -15.843 1.00 0.00 H new ATOM 0 HG LEU A 39 9.999 6.690 -13.053 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.063 4.628 -12.179 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.526 4.256 -12.996 1.00 0.00 H new ATOM 0 HD13 LEU A 39 11.071 3.937 -13.819 1.00 0.00 H new ATOM 0 HD21 LEU A 39 12.474 6.531 -12.977 1.00 0.00 H new ATOM 0 HD22 LEU A 39 12.480 5.838 -14.616 1.00 0.00 H new ATOM 0 HD23 LEU A 39 11.940 7.515 -14.361 1.00 0.00 H new ATOM 586 N ALA A 40 7.267 6.610 -16.309 1.00 0.00 N ATOM 587 CA ALA A 40 6.159 6.504 -17.304 1.00 0.00 C ATOM 588 C ALA A 40 5.987 7.832 -18.047 1.00 0.00 C ATOM 589 O ALA A 40 5.659 7.860 -19.216 1.00 0.00 O ATOM 590 CB ALA A 40 4.855 6.169 -16.581 1.00 0.00 C ATOM 0 H ALA A 40 7.131 6.066 -15.457 1.00 0.00 H new ATOM 0 HA ALA A 40 6.403 5.718 -18.019 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.046 6.092 -17.307 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.963 5.220 -16.056 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.624 6.956 -15.863 1.00 0.00 H new ATOM 596 N VAL A 41 6.208 8.937 -17.381 1.00 0.00 N ATOM 597 CA VAL A 41 6.057 10.250 -18.060 1.00 0.00 C ATOM 598 C VAL A 41 7.256 10.481 -18.981 1.00 0.00 C ATOM 599 O VAL A 41 7.106 10.783 -20.148 1.00 0.00 O ATOM 600 CB VAL A 41 5.981 11.361 -17.014 1.00 0.00 C ATOM 601 CG1 VAL A 41 6.085 12.722 -17.704 1.00 0.00 C ATOM 602 CG2 VAL A 41 4.643 11.263 -16.278 1.00 0.00 C ATOM 0 H VAL A 41 6.485 8.982 -16.400 1.00 0.00 H new ATOM 0 HA VAL A 41 5.141 10.256 -18.651 1.00 0.00 H new ATOM 0 HB VAL A 41 6.801 11.254 -16.304 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.031 13.514 -16.957 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.034 12.789 -18.235 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.264 12.835 -18.412 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.581 12.053 -15.529 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.826 11.374 -16.991 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.567 10.292 -15.788 1.00 0.00 H new ATOM 612 N TYR A 42 8.447 10.330 -18.468 1.00 0.00 N ATOM 613 CA TYR A 42 9.653 10.526 -19.311 1.00 0.00 C ATOM 614 C TYR A 42 9.975 9.218 -20.038 1.00 0.00 C ATOM 615 O TYR A 42 11.039 9.052 -20.601 1.00 0.00 O ATOM 616 CB TYR A 42 10.835 10.924 -18.425 1.00 0.00 C ATOM 617 CG TYR A 42 10.455 12.122 -17.588 1.00 0.00 C ATOM 618 CD1 TYR A 42 9.675 13.145 -18.142 1.00 0.00 C ATOM 619 CD2 TYR A 42 10.884 12.210 -16.259 1.00 0.00 C ATOM 620 CE1 TYR A 42 9.324 14.255 -17.365 1.00 0.00 C ATOM 621 CE2 TYR A 42 10.533 13.321 -15.482 1.00 0.00 C ATOM 622 CZ TYR A 42 9.753 14.344 -16.036 1.00 0.00 C ATOM 623 OH TYR A 42 9.408 15.438 -15.270 1.00 0.00 O ATOM 0 H TYR A 42 8.634 10.078 -17.497 1.00 0.00 H new ATOM 0 HA TYR A 42 9.468 11.314 -20.041 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.117 10.091 -17.781 1.00 0.00 H new ATOM 0 HB3 TYR A 42 11.703 11.158 -19.041 1.00 0.00 H new ATOM 0 HD1 TYR A 42 9.345 13.077 -19.168 1.00 0.00 H new ATOM 0 HD2 TYR A 42 11.486 11.421 -15.832 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.722 15.043 -17.791 1.00 0.00 H new ATOM 0 HE2 TYR A 42 10.864 13.389 -14.456 1.00 0.00 H new ATOM 0 HH TYR A 42 9.786 15.340 -14.371 1.00 0.00 H new ATOM 633 N ILE A 43 9.060 8.286 -20.024 1.00 0.00 N ATOM 634 CA ILE A 43 9.299 6.984 -20.704 1.00 0.00 C ATOM 635 C ILE A 43 8.462 6.922 -21.984 1.00 0.00 C ATOM 636 O ILE A 43 8.788 6.214 -22.917 1.00 0.00 O ATOM 637 CB ILE A 43 8.891 5.845 -19.763 1.00 0.00 C ATOM 638 CG1 ILE A 43 9.969 5.659 -18.693 1.00 0.00 C ATOM 639 CG2 ILE A 43 8.733 4.543 -20.553 1.00 0.00 C ATOM 640 CD1 ILE A 43 9.576 4.502 -17.773 1.00 0.00 C ATOM 0 H ILE A 43 8.152 8.373 -19.567 1.00 0.00 H new ATOM 0 HA ILE A 43 10.354 6.885 -20.958 1.00 0.00 H new ATOM 0 HB ILE A 43 7.941 6.096 -19.291 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.931 5.455 -19.162 1.00 0.00 H new ATOM 0 HG13 ILE A 43 10.085 6.575 -18.114 1.00 0.00 H new ATOM 0 HG21 ILE A 43 8.443 3.740 -19.876 1.00 0.00 H new ATOM 0 HG22 ILE A 43 7.964 4.671 -21.315 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.679 4.291 -21.031 1.00 0.00 H new ATOM 0 HD11 ILE A 43 10.343 4.367 -17.010 1.00 0.00 H new ATOM 0 HD12 ILE A 43 8.623 4.725 -17.294 1.00 0.00 H new ATOM 0 HD13 ILE A 43 9.482 3.587 -18.358 1.00 0.00 H new ATOM 652 N TRP A 44 7.384 7.656 -22.037 1.00 0.00 N ATOM 653 CA TRP A 44 6.532 7.634 -23.258 1.00 0.00 C ATOM 654 C TRP A 44 7.086 8.620 -24.286 1.00 0.00 C ATOM 655 O TRP A 44 6.489 8.861 -25.317 1.00 0.00 O ATOM 656 CB TRP A 44 5.098 8.024 -22.892 1.00 0.00 C ATOM 657 CG TRP A 44 4.301 6.789 -22.613 1.00 0.00 C ATOM 658 CD1 TRP A 44 4.385 6.049 -21.484 1.00 0.00 C ATOM 659 CD2 TRP A 44 3.305 6.139 -23.456 1.00 0.00 C ATOM 660 NE1 TRP A 44 3.504 4.987 -21.580 1.00 0.00 N ATOM 661 CE2 TRP A 44 2.816 4.999 -22.777 1.00 0.00 C ATOM 662 CE3 TRP A 44 2.785 6.426 -24.731 1.00 0.00 C ATOM 663 CZ2 TRP A 44 1.844 4.172 -23.342 1.00 0.00 C ATOM 664 CZ3 TRP A 44 1.807 5.595 -25.303 1.00 0.00 C ATOM 665 CH2 TRP A 44 1.338 4.471 -24.609 1.00 0.00 C ATOM 0 H TRP A 44 7.058 8.268 -21.289 1.00 0.00 H new ATOM 0 HA TRP A 44 6.535 6.630 -23.682 1.00 0.00 H new ATOM 0 HB2 TRP A 44 5.099 8.675 -22.017 1.00 0.00 H new ATOM 0 HB3 TRP A 44 4.643 8.587 -23.707 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.034 6.254 -20.645 1.00 0.00 H new ATOM 0 HE1 TRP A 44 3.378 4.281 -20.855 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.139 7.290 -25.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.486 3.307 -22.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.414 5.824 -26.283 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.586 3.836 -25.054 1.00 0.00 H new ATOM 676 N ARG A 45 8.222 9.193 -24.012 1.00 0.00 N ATOM 677 CA ARG A 45 8.818 10.166 -24.970 1.00 0.00 C ATOM 678 C ARG A 45 9.616 9.425 -26.052 1.00 0.00 C ATOM 679 O ARG A 45 9.414 9.649 -27.228 1.00 0.00 O ATOM 680 CB ARG A 45 9.739 11.131 -24.220 1.00 0.00 C ATOM 681 CG ARG A 45 9.139 12.538 -24.252 1.00 0.00 C ATOM 682 CD ARG A 45 8.568 12.881 -22.875 1.00 0.00 C ATOM 683 NE ARG A 45 7.163 13.352 -23.024 1.00 0.00 N ATOM 684 CZ ARG A 45 6.367 13.365 -21.990 1.00 0.00 C ATOM 685 NH1 ARG A 45 5.395 12.498 -21.903 1.00 0.00 N ATOM 686 NH2 ARG A 45 6.542 14.246 -21.043 1.00 0.00 N ATOM 0 H ARG A 45 8.766 9.030 -23.165 1.00 0.00 H new ATOM 0 HA ARG A 45 8.015 10.728 -25.447 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.866 10.802 -23.189 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.728 11.136 -24.677 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.902 13.264 -24.532 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.355 12.593 -25.007 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.603 12.005 -22.227 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.173 13.653 -22.400 1.00 0.00 H new ATOM 0 HE ARG A 45 6.823 13.664 -23.934 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.257 11.810 -22.643 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.773 12.509 -21.095 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.301 14.924 -21.111 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.920 14.256 -20.235 1.00 0.00 H new ATOM 700 N PRO A 46 10.502 8.569 -25.617 1.00 0.00 N ATOM 701 CA PRO A 46 11.358 7.779 -26.518 1.00 0.00 C ATOM 702 C PRO A 46 10.592 6.564 -27.051 1.00 0.00 C ATOM 703 O PRO A 46 9.800 5.964 -26.352 1.00 0.00 O ATOM 704 CB PRO A 46 12.514 7.342 -25.615 1.00 0.00 C ATOM 705 CG PRO A 46 11.984 7.409 -24.162 1.00 0.00 C ATOM 706 CD PRO A 46 10.734 8.310 -24.188 1.00 0.00 C ATOM 0 HA PRO A 46 11.692 8.335 -27.394 1.00 0.00 H new ATOM 0 HB2 PRO A 46 12.840 6.332 -25.863 1.00 0.00 H new ATOM 0 HB3 PRO A 46 13.376 7.996 -25.744 1.00 0.00 H new ATOM 0 HG2 PRO A 46 11.736 6.413 -23.794 1.00 0.00 H new ATOM 0 HG3 PRO A 46 12.741 7.817 -23.492 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.878 7.816 -23.729 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.900 9.236 -23.638 1.00 0.00 H new ATOM 713 N TRP A 47 10.824 6.197 -28.281 1.00 0.00 N ATOM 714 CA TRP A 47 10.111 5.022 -28.855 1.00 0.00 C ATOM 715 C TRP A 47 10.987 4.374 -29.927 1.00 0.00 C ATOM 716 O TRP A 47 11.211 3.180 -29.923 1.00 0.00 O ATOM 717 CB TRP A 47 8.793 5.481 -29.482 1.00 0.00 C ATOM 718 CG TRP A 47 7.684 5.312 -28.494 1.00 0.00 C ATOM 719 CD1 TRP A 47 7.468 6.111 -27.424 1.00 0.00 C ATOM 720 CD2 TRP A 47 6.637 4.299 -28.466 1.00 0.00 C ATOM 721 NE1 TRP A 47 6.356 5.653 -26.740 1.00 0.00 N ATOM 722 CE2 TRP A 47 5.809 4.538 -27.344 1.00 0.00 C ATOM 723 CE3 TRP A 47 6.329 3.206 -29.296 1.00 0.00 C ATOM 724 CZ2 TRP A 47 4.714 3.722 -27.056 1.00 0.00 C ATOM 725 CZ3 TRP A 47 5.228 2.383 -29.009 1.00 0.00 C ATOM 726 CH2 TRP A 47 4.422 2.641 -27.891 1.00 0.00 C ATOM 0 H TRP A 47 11.477 6.660 -28.913 1.00 0.00 H new ATOM 0 HA TRP A 47 9.904 4.299 -28.066 1.00 0.00 H new ATOM 0 HB2 TRP A 47 8.867 6.525 -29.786 1.00 0.00 H new ATOM 0 HB3 TRP A 47 8.585 4.901 -30.381 1.00 0.00 H new ATOM 0 HD1 TRP A 47 8.066 6.967 -27.149 1.00 0.00 H new ATOM 0 HE1 TRP A 47 5.986 6.086 -25.894 1.00 0.00 H new ATOM 0 HE3 TRP A 47 6.943 2.998 -30.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.097 3.925 -26.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 5.001 1.546 -29.653 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.576 2.005 -27.676 1.00 0.00 H new ATOM 737 N PHE A 48 11.489 5.155 -30.844 1.00 0.00 N ATOM 738 CA PHE A 48 12.354 4.586 -31.914 1.00 0.00 C ATOM 739 C PHE A 48 11.644 3.400 -32.568 1.00 0.00 C ATOM 740 O PHE A 48 10.536 3.098 -32.157 1.00 0.00 O ATOM 741 CB PHE A 48 13.674 4.117 -31.299 1.00 0.00 C ATOM 742 CG PHE A 48 14.825 4.589 -32.155 1.00 0.00 C ATOM 743 CD1 PHE A 48 14.944 4.144 -33.477 1.00 0.00 C ATOM 744 CD2 PHE A 48 15.773 5.473 -31.626 1.00 0.00 C ATOM 745 CE1 PHE A 48 16.011 4.582 -34.270 1.00 0.00 C ATOM 746 CE2 PHE A 48 16.840 5.912 -32.419 1.00 0.00 C ATOM 747 CZ PHE A 48 16.959 5.467 -33.741 1.00 0.00 C ATOM 748 OXT PHE A 48 12.220 2.813 -33.470 1.00 0.00 O ATOM 0 H PHE A 48 11.337 6.162 -30.898 1.00 0.00 H new ATOM 0 HA PHE A 48 12.553 5.348 -32.668 1.00 0.00 H new ATOM 0 HB2 PHE A 48 13.775 4.509 -30.287 1.00 0.00 H new ATOM 0 HB3 PHE A 48 13.686 3.030 -31.223 1.00 0.00 H new ATOM 0 HD1 PHE A 48 14.212 3.463 -33.885 1.00 0.00 H new ATOM 0 HD2 PHE A 48 15.681 5.816 -30.606 1.00 0.00 H new ATOM 0 HE1 PHE A 48 16.103 4.238 -35.289 1.00 0.00 H new ATOM 0 HE2 PHE A 48 17.571 6.594 -32.011 1.00 0.00 H new ATOM 0 HZ PHE A 48 17.782 5.806 -34.353 1.00 0.00 H new TER 758 PHE A 48