USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 276 hydrogens (59 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 NoAdj-H: X 13 LYS HZ2 : X 13 LYS NZ : X 101 GGL CD :(NH2R) USER MOD NoAdj-H: X 13 LYS HZ3 : X 13 LYS NZ : X 101 GGL CD :(NH2R) USER MOD NoAdj-H: X 101 GGL HXT : X 101 GGL OXT : X 101 GGL C :(short bond) USER MOD NoAdj-H: X 101 GGL H2 : X 101 GGL N : X 102 GGL CD :(H bumps) USER MOD NoAdj-H: X 101 GGL H : X 101 GGL N : X 102 GGL CD :(H bumps) USER MOD NoAdj-H: X 102 GGL HXT : X 102 GGL OXT : X 102 GGL C :(short bond) USER MOD NoAdj-H: X 102 GGL H2 : X 102 GGL N : X 103 PLM C1 :(H bumps) USER MOD NoAdj-H: X 102 GGL H : X 102 GGL N : X 103 PLM C1 :(H bumps) USER MOD Single : X 1 HIS :FLIP no HD1:sc= -0.778 F(o=-3.4!,f=-0.78) USER MOD Single : X 1 HIS N :NH3+ 156:sc= 0.653! (180deg=-0.931) USER MOD Single : X 3 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : X 5 THR OG1 : rot 180:sc= -2.75! USER MOD Single : X 7 THR OG1 : rot 180:sc= -0.302 USER MOD Single : X 8 SER OG : rot 180:sc= 0 USER MOD Single : X 10 TYR OH : rot 180:sc= -0.444 USER MOD Single : X 11 SER OG : rot 180:sc=-0.00244 USER MOD Single : X 12 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0727) USER MOD Single : X 13 LYS NZ :NH3+ -91:sc= -1.29 (180deg=-6.19!) USER MOD Single : X 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 24 GLN :FLIP amide:sc= -4.76! C(o=-9.3!,f=-4.8!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 29 THR OG1 : rot 52:sc= 0.531 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS X 1 35.670 6.693 -12.432 1.00 0.00 N ATOM 2 CA HIS X 1 37.017 6.095 -12.207 1.00 0.00 C ATOM 3 C HIS X 1 38.082 7.173 -12.374 1.00 0.00 C ATOM 4 O HIS X 1 37.972 8.041 -13.241 1.00 0.00 O ATOM 5 CB HIS X 1 37.249 4.971 -13.218 1.00 0.00 C ATOM 6 CG HIS X 1 36.327 5.151 -14.394 1.00 0.00 C ATOM 7 ND1 HIS X 1 34.958 5.147 -14.495 1.00 0.00 N flip ATOM 8 CD2 HIS X 1 36.801 5.369 -15.678 1.00 0.00 C flip ATOM 9 CE1 HIS X 1 34.586 5.358 -15.820 1.00 0.00 C flip ATOM 10 NE2 HIS X 1 35.735 5.486 -16.490 1.00 0.00 N flip ATOM 0 H1 HIS X 1 35.004 5.949 -12.721 1.00 0.00 H new ATOM 0 H2 HIS X 1 35.335 7.135 -11.552 1.00 0.00 H new ATOM 0 H3 HIS X 1 35.730 7.413 -13.180 1.00 0.00 H new ATOM 0 HA HIS X 1 37.075 5.686 -11.198 1.00 0.00 H new ATOM 0 HB2 HIS X 1 38.286 4.977 -13.552 1.00 0.00 H new ATOM 0 HB3 HIS X 1 37.071 4.004 -12.748 1.00 0.00 H new ATOM 0 HD2 HIS X 1 37.838 5.433 -15.973 1.00 0.00 H new ATOM 0 HE1 HIS X 1 33.584 5.408 -16.220 1.00 0.00 H new ATOM 0 HE2 HIS X 1 35.796 5.652 -17.495 1.00 0.00 H new HETATM 20 N AIB X 2 39.112 7.114 -11.536 1.00 0.00 N HETATM 21 CA AIB X 2 40.193 8.090 -11.599 1.00 0.00 C HETATM 22 C AIB X 2 41.411 7.582 -10.834 1.00 0.00 C HETATM 23 O AIB X 2 42.513 8.112 -10.980 1.00 0.00 O HETATM 24 CB1 AIB X 2 39.728 9.412 -10.983 1.00 0.00 C HETATM 25 CB2 AIB X 2 40.580 8.340 -13.058 1.00 0.00 C HETATM 0 H AIB X 2 39.221 6.406 -10.810 1.00 0.00 H new HETATM 0 HB11 AIB X 2 40.537 10.140 -11.031 1.00 0.00 H new HETATM 0 HB12 AIB X 2 38.868 9.789 -11.536 1.00 0.00 H new HETATM 0 HB13 AIB X 2 39.447 9.250 -9.942 1.00 0.00 H new HETATM 0 HB21 AIB X 2 41.388 9.070 -13.100 1.00 0.00 H new HETATM 0 HB22 AIB X 2 40.911 7.406 -13.512 1.00 0.00 H new HETATM 0 HB23 AIB X 2 39.717 8.722 -13.603 1.00 0.00 H new ATOM 33 N GLN X 3 41.205 6.552 -10.020 1.00 0.00 N ATOM 34 CA GLN X 3 42.293 5.982 -9.236 1.00 0.00 C ATOM 35 C GLN X 3 43.173 7.086 -8.658 1.00 0.00 C ATOM 36 O GLN X 3 44.114 7.546 -9.305 1.00 0.00 O ATOM 37 CB GLN X 3 43.140 5.057 -10.113 1.00 0.00 C ATOM 38 CG GLN X 3 42.323 3.821 -10.492 1.00 0.00 C ATOM 39 CD GLN X 3 42.940 3.141 -11.710 1.00 0.00 C ATOM 40 OE1 GLN X 3 44.154 3.201 -11.907 1.00 0.00 O ATOM 41 NE2 GLN X 3 42.172 2.495 -12.543 1.00 0.00 N ATOM 0 H GLN X 3 40.301 6.098 -9.887 1.00 0.00 H new ATOM 0 HA GLN X 3 41.863 5.409 -8.414 1.00 0.00 H new ATOM 0 HB2 GLN X 3 43.460 5.584 -11.012 1.00 0.00 H new ATOM 0 HB3 GLN X 3 44.043 4.759 -9.580 1.00 0.00 H new ATOM 0 HG2 GLN X 3 42.291 3.125 -9.654 1.00 0.00 H new ATOM 0 HG3 GLN X 3 41.294 4.107 -10.708 1.00 0.00 H new ATOM 0 HE21 GLN X 3 41.167 2.447 -12.377 1.00 0.00 H new ATOM 0 HE22 GLN X 3 42.577 2.038 -13.360 1.00 0.00 H new ATOM 50 N GLY X 4 42.860 7.504 -7.437 1.00 0.00 N ATOM 51 CA GLY X 4 43.628 8.557 -6.780 1.00 0.00 C ATOM 52 C GLY X 4 42.872 9.881 -6.813 1.00 0.00 C ATOM 53 O GLY X 4 43.217 10.820 -6.098 1.00 0.00 O ATOM 0 H GLY X 4 42.086 7.134 -6.885 1.00 0.00 H new ATOM 0 HA2 GLY X 4 43.831 8.275 -5.747 1.00 0.00 H new ATOM 0 HA3 GLY X 4 44.593 8.672 -7.274 1.00 0.00 H new ATOM 57 N THR X 5 41.839 9.945 -7.648 1.00 0.00 N ATOM 58 CA THR X 5 41.038 11.158 -7.766 1.00 0.00 C ATOM 59 C THR X 5 39.552 10.817 -7.799 1.00 0.00 C ATOM 60 O THR X 5 38.703 11.705 -7.879 1.00 0.00 O ATOM 61 CB THR X 5 41.419 11.915 -9.041 1.00 0.00 C ATOM 62 OG1 THR X 5 40.325 11.886 -9.950 1.00 0.00 O ATOM 63 CG2 THR X 5 42.638 11.253 -9.686 1.00 0.00 C ATOM 0 H THR X 5 41.539 9.177 -8.249 1.00 0.00 H new ATOM 0 HA THR X 5 41.236 11.787 -6.898 1.00 0.00 H new ATOM 0 HB THR X 5 41.660 12.949 -8.793 1.00 0.00 H new ATOM 0 HG1 THR X 5 40.565 12.371 -10.767 1.00 0.00 H new ATOM 0 HG21 THR X 5 42.908 11.793 -10.593 1.00 0.00 H new ATOM 0 HG22 THR X 5 43.475 11.274 -8.988 1.00 0.00 H new ATOM 0 HG23 THR X 5 42.401 10.219 -9.936 1.00 0.00 H new ATOM 71 N PHE X 6 39.247 9.525 -7.736 1.00 0.00 N ATOM 72 CA PHE X 6 37.860 9.073 -7.758 1.00 0.00 C ATOM 73 C PHE X 6 37.409 8.660 -6.361 1.00 0.00 C ATOM 74 O PHE X 6 36.227 8.750 -6.028 1.00 0.00 O ATOM 75 CB PHE X 6 37.714 7.887 -8.714 1.00 0.00 C ATOM 76 CG PHE X 6 37.405 6.637 -7.925 1.00 0.00 C ATOM 77 CD1 PHE X 6 36.077 6.310 -7.624 1.00 0.00 C ATOM 78 CD2 PHE X 6 38.446 5.806 -7.495 1.00 0.00 C ATOM 79 CE1 PHE X 6 35.792 5.150 -6.893 1.00 0.00 C ATOM 80 CE2 PHE X 6 38.160 4.647 -6.765 1.00 0.00 C ATOM 81 CZ PHE X 6 36.833 4.319 -6.463 1.00 0.00 C ATOM 0 H PHE X 6 39.937 8.776 -7.670 1.00 0.00 H new ATOM 0 HA PHE X 6 37.234 9.897 -8.101 1.00 0.00 H new ATOM 0 HB2 PHE X 6 36.918 8.082 -9.433 1.00 0.00 H new ATOM 0 HB3 PHE X 6 38.633 7.751 -9.285 1.00 0.00 H new ATOM 0 HD1 PHE X 6 35.274 6.952 -7.955 1.00 0.00 H new ATOM 0 HD2 PHE X 6 39.470 6.059 -7.727 1.00 0.00 H new ATOM 0 HE1 PHE X 6 34.768 4.896 -6.661 1.00 0.00 H new ATOM 0 HE2 PHE X 6 38.963 4.005 -6.434 1.00 0.00 H new ATOM 0 HZ PHE X 6 36.613 3.425 -5.898 1.00 0.00 H new ATOM 91 N THR X 7 38.358 8.209 -5.547 1.00 0.00 N ATOM 92 CA THR X 7 38.048 7.786 -4.188 1.00 0.00 C ATOM 93 C THR X 7 37.550 8.963 -3.358 1.00 0.00 C ATOM 94 O THR X 7 36.541 8.861 -2.659 1.00 0.00 O ATOM 95 CB THR X 7 39.294 7.187 -3.531 1.00 0.00 C ATOM 96 OG1 THR X 7 40.276 8.202 -3.372 1.00 0.00 O ATOM 97 CG2 THR X 7 39.851 6.068 -4.410 1.00 0.00 C ATOM 0 H THR X 7 39.342 8.128 -5.803 1.00 0.00 H new ATOM 0 HA THR X 7 37.262 7.032 -4.234 1.00 0.00 H new ATOM 0 HB THR X 7 39.030 6.779 -2.555 1.00 0.00 H new ATOM 0 HG1 THR X 7 41.074 7.821 -2.950 1.00 0.00 H new ATOM 0 HG21 THR X 7 40.738 5.643 -3.940 1.00 0.00 H new ATOM 0 HG22 THR X 7 39.097 5.290 -4.531 1.00 0.00 H new ATOM 0 HG23 THR X 7 40.116 6.471 -5.387 1.00 0.00 H new ATOM 105 N SER X 8 38.262 10.083 -3.441 1.00 0.00 N ATOM 106 CA SER X 8 37.882 11.276 -2.692 1.00 0.00 C ATOM 107 C SER X 8 36.371 11.480 -2.738 1.00 0.00 C ATOM 108 O SER X 8 35.663 11.156 -1.785 1.00 0.00 O ATOM 109 CB SER X 8 38.582 12.502 -3.277 1.00 0.00 C ATOM 110 OG SER X 8 39.987 12.289 -3.269 1.00 0.00 O ATOM 0 H SER X 8 39.099 10.189 -4.015 1.00 0.00 H new ATOM 0 HA SER X 8 38.187 11.143 -1.654 1.00 0.00 H new ATOM 0 HB2 SER X 8 38.236 12.682 -4.295 1.00 0.00 H new ATOM 0 HB3 SER X 8 38.334 13.389 -2.695 1.00 0.00 H new ATOM 0 HG SER X 8 40.439 13.073 -3.645 1.00 0.00 H new ATOM 116 N ASP X 9 35.885 12.019 -3.852 1.00 0.00 N ATOM 117 CA ASP X 9 34.457 12.262 -4.012 1.00 0.00 C ATOM 118 C ASP X 9 33.647 11.092 -3.464 1.00 0.00 C ATOM 119 O ASP X 9 32.739 11.280 -2.652 1.00 0.00 O ATOM 120 CB ASP X 9 34.125 12.465 -5.491 1.00 0.00 C ATOM 121 CG ASP X 9 34.002 13.954 -5.798 1.00 0.00 C ATOM 122 OD1 ASP X 9 34.695 14.730 -5.161 1.00 0.00 O ATOM 123 OD2 ASP X 9 33.215 14.296 -6.668 1.00 0.00 O ATOM 0 H ASP X 9 36.455 12.294 -4.652 1.00 0.00 H new ATOM 0 HA ASP X 9 34.197 13.161 -3.453 1.00 0.00 H new ATOM 0 HB2 ASP X 9 34.903 12.020 -6.111 1.00 0.00 H new ATOM 0 HB3 ASP X 9 33.193 11.956 -5.736 1.00 0.00 H new ATOM 128 N TYR X 10 33.981 9.886 -3.910 1.00 0.00 N ATOM 129 CA TYR X 10 33.276 8.692 -3.454 1.00 0.00 C ATOM 130 C TYR X 10 33.019 8.766 -1.952 1.00 0.00 C ATOM 131 O TYR X 10 33.902 8.473 -1.146 1.00 0.00 O ATOM 132 CB TYR X 10 34.101 7.442 -3.777 1.00 0.00 C ATOM 133 CG TYR X 10 33.296 6.527 -4.667 1.00 0.00 C ATOM 134 CD1 TYR X 10 33.134 6.835 -6.024 1.00 0.00 C ATOM 135 CD2 TYR X 10 32.704 5.374 -4.136 1.00 0.00 C ATOM 136 CE1 TYR X 10 32.381 5.990 -6.849 1.00 0.00 C ATOM 137 CE2 TYR X 10 31.952 4.529 -4.962 1.00 0.00 C ATOM 138 CZ TYR X 10 31.789 4.838 -6.317 1.00 0.00 C ATOM 139 OH TYR X 10 31.047 4.006 -7.131 1.00 0.00 O ATOM 0 H TYR X 10 34.729 9.709 -4.581 1.00 0.00 H new ATOM 0 HA TYR X 10 32.319 8.635 -3.972 1.00 0.00 H new ATOM 0 HB2 TYR X 10 35.030 7.724 -4.272 1.00 0.00 H new ATOM 0 HB3 TYR X 10 34.374 6.925 -2.857 1.00 0.00 H new ATOM 0 HD1 TYR X 10 33.590 7.724 -6.434 1.00 0.00 H new ATOM 0 HD2 TYR X 10 32.827 5.137 -3.090 1.00 0.00 H new ATOM 0 HE1 TYR X 10 32.257 6.227 -7.895 1.00 0.00 H new ATOM 0 HE2 TYR X 10 31.498 3.639 -4.553 1.00 0.00 H new ATOM 0 HH TYR X 10 30.707 3.252 -6.605 1.00 0.00 H new ATOM 149 N SER X 11 31.806 9.164 -1.585 1.00 0.00 N ATOM 150 CA SER X 11 31.442 9.275 -0.177 1.00 0.00 C ATOM 151 C SER X 11 30.106 9.996 -0.024 1.00 0.00 C ATOM 152 O SER X 11 29.280 9.620 0.807 1.00 0.00 O ATOM 153 CB SER X 11 32.525 10.041 0.583 1.00 0.00 C ATOM 154 OG SER X 11 31.925 10.790 1.631 1.00 0.00 O ATOM 0 H SER X 11 31.063 9.414 -2.237 1.00 0.00 H new ATOM 0 HA SER X 11 31.350 8.270 0.235 1.00 0.00 H new ATOM 0 HB2 SER X 11 33.259 9.346 0.992 1.00 0.00 H new ATOM 0 HB3 SER X 11 33.059 10.707 -0.095 1.00 0.00 H new ATOM 0 HG SER X 11 32.618 11.281 2.121 1.00 0.00 H new ATOM 160 N LYS X 12 29.906 11.034 -0.834 1.00 0.00 N ATOM 161 CA LYS X 12 28.670 11.809 -0.789 1.00 0.00 C ATOM 162 C LYS X 12 27.911 11.683 -2.107 1.00 0.00 C ATOM 163 O LYS X 12 27.650 12.678 -2.781 1.00 0.00 O ATOM 164 CB LYS X 12 28.987 13.282 -0.522 1.00 0.00 C ATOM 165 CG LYS X 12 29.844 13.398 0.740 1.00 0.00 C ATOM 166 CD LYS X 12 29.142 14.308 1.751 1.00 0.00 C ATOM 167 CE LYS X 12 29.955 14.355 3.045 1.00 0.00 C ATOM 168 NZ LYS X 12 31.180 15.178 2.833 1.00 0.00 N ATOM 0 H LYS X 12 30.582 11.356 -1.527 1.00 0.00 H new ATOM 0 HA LYS X 12 28.048 11.419 0.016 1.00 0.00 H new ATOM 0 HB2 LYS X 12 29.514 13.712 -1.374 1.00 0.00 H new ATOM 0 HB3 LYS X 12 28.063 13.848 -0.401 1.00 0.00 H new ATOM 0 HG2 LYS X 12 30.007 12.411 1.174 1.00 0.00 H new ATOM 0 HG3 LYS X 12 30.825 13.802 0.491 1.00 0.00 H new ATOM 0 HD2 LYS X 12 29.035 15.312 1.340 1.00 0.00 H new ATOM 0 HD3 LYS X 12 28.137 13.937 1.954 1.00 0.00 H new ATOM 0 HE2 LYS X 12 29.354 14.779 3.849 1.00 0.00 H new ATOM 0 HE3 LYS X 12 30.230 13.346 3.351 1.00 0.00 H new ATOM 0 HZ1 LYS X 12 31.653 15.338 3.745 1.00 0.00 H new ATOM 0 HZ2 LYS X 12 31.827 14.678 2.190 1.00 0.00 H new ATOM 0 HZ3 LYS X 12 30.915 16.093 2.416 1.00 0.00 H new ATOM 182 N LYS X 13 27.564 10.452 -2.469 1.00 0.00 N ATOM 183 CA LYS X 13 26.838 10.206 -3.711 1.00 0.00 C ATOM 184 C LYS X 13 26.390 8.751 -3.786 1.00 0.00 C ATOM 185 O LYS X 13 25.197 8.465 -3.895 1.00 0.00 O ATOM 186 CB LYS X 13 27.734 10.531 -4.910 1.00 0.00 C ATOM 187 CG LYS X 13 26.874 10.984 -6.094 1.00 0.00 C ATOM 188 CD LYS X 13 27.567 10.597 -7.402 1.00 0.00 C ATOM 189 CE LYS X 13 27.318 9.117 -7.709 1.00 0.00 C ATOM 190 NZ LYS X 13 28.549 8.484 -8.167 1.00 0.00 N ATOM 0 H LYS X 13 27.772 9.615 -1.925 1.00 0.00 H new ATOM 0 HA LYS X 13 25.957 10.847 -3.732 1.00 0.00 H new ATOM 0 HB2 LYS X 13 28.443 11.314 -4.643 1.00 0.00 H new ATOM 0 HB3 LYS X 13 28.318 9.653 -5.188 1.00 0.00 H new ATOM 0 HG2 LYS X 13 25.889 10.521 -6.041 1.00 0.00 H new ATOM 0 HG3 LYS X 13 26.722 12.063 -6.056 1.00 0.00 H new ATOM 0 HD2 LYS X 13 27.192 11.214 -8.218 1.00 0.00 H new ATOM 0 HD3 LYS X 13 28.638 10.786 -7.326 1.00 0.00 H new ATOM 0 HE2 LYS X 13 26.950 8.610 -6.817 1.00 0.00 H new ATOM 0 HE3 LYS X 13 26.545 9.021 -8.472 1.00 0.00 H new ATOM 0 HZ1 LYS X 13 28.608 8.549 -9.203 1.00 0.00 H new ATOM 202 N LEU X 14 27.351 7.834 -3.723 1.00 0.00 N ATOM 203 CA LEU X 14 27.030 6.414 -3.781 1.00 0.00 C ATOM 204 C LEU X 14 25.895 6.109 -2.812 1.00 0.00 C ATOM 205 O LEU X 14 25.021 5.291 -3.098 1.00 0.00 O ATOM 206 CB LEU X 14 28.247 5.540 -3.439 1.00 0.00 C ATOM 207 CG LEU X 14 29.525 6.377 -3.280 1.00 0.00 C ATOM 208 CD1 LEU X 14 29.814 7.180 -4.557 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.384 7.325 -2.084 1.00 0.00 C ATOM 0 H LEU X 14 28.345 8.045 -3.633 1.00 0.00 H new ATOM 0 HA LEU X 14 26.727 6.180 -4.802 1.00 0.00 H new ATOM 0 HB2 LEU X 14 28.054 4.993 -2.516 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.394 4.798 -4.224 1.00 0.00 H new ATOM 0 HG LEU X 14 30.361 5.700 -3.104 1.00 0.00 H new ATOM 0 HD11 LEU X 14 30.724 7.765 -4.421 1.00 0.00 H new ATOM 0 HD12 LEU X 14 29.945 6.496 -5.395 1.00 0.00 H new ATOM 0 HD13 LEU X 14 28.979 7.850 -4.762 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.294 7.915 -1.978 1.00 0.00 H new ATOM 0 HD22 LEU X 14 28.537 7.991 -2.246 1.00 0.00 H new ATOM 0 HD23 LEU X 14 29.221 6.744 -1.176 1.00 0.00 H new ATOM 221 N ASP X 15 25.909 6.790 -1.670 1.00 0.00 N ATOM 222 CA ASP X 15 24.868 6.602 -0.670 1.00 0.00 C ATOM 223 C ASP X 15 23.600 7.312 -1.122 1.00 0.00 C ATOM 224 O ASP X 15 23.036 8.129 -0.397 1.00 0.00 O ATOM 225 CB ASP X 15 25.324 7.164 0.679 1.00 0.00 C ATOM 226 CG ASP X 15 24.301 6.823 1.758 1.00 0.00 C ATOM 227 OD1 ASP X 15 23.284 6.240 1.419 1.00 0.00 O ATOM 228 OD2 ASP X 15 24.551 7.149 2.907 1.00 0.00 O ATOM 0 H ASP X 15 26.625 7.471 -1.417 1.00 0.00 H new ATOM 0 HA ASP X 15 24.669 5.536 -0.556 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.297 6.750 0.945 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.445 8.245 0.610 1.00 0.00 H new HETATM 233 N AIB X 16 23.176 6.993 -2.339 1.00 0.00 N HETATM 234 CA AIB X 16 21.985 7.593 -2.926 1.00 0.00 C HETATM 235 C AIB X 16 21.817 7.076 -4.349 1.00 0.00 C HETATM 236 O AIB X 16 20.746 7.184 -4.944 1.00 0.00 O HETATM 237 CB1 AIB X 16 20.749 7.210 -2.107 1.00 0.00 C HETATM 238 CB2 AIB X 16 22.125 9.116 -2.946 1.00 0.00 C HETATM 0 H AIB X 16 23.644 6.317 -2.942 1.00 0.00 H new HETATM 0 HB11 AIB X 16 19.863 7.662 -2.552 1.00 0.00 H new HETATM 0 HB12 AIB X 16 20.638 6.126 -2.101 1.00 0.00 H new HETATM 0 HB13 AIB X 16 20.865 7.569 -1.084 1.00 0.00 H new HETATM 0 HB21 AIB X 16 21.231 9.558 -3.386 1.00 0.00 H new HETATM 0 HB22 AIB X 16 22.247 9.484 -1.927 1.00 0.00 H new HETATM 0 HB23 AIB X 16 22.996 9.394 -3.539 1.00 0.00 H new ATOM 246 N ARG X 17 22.890 6.494 -4.873 1.00 0.00 N ATOM 247 CA ARG X 17 22.879 5.929 -6.216 1.00 0.00 C ATOM 248 C ARG X 17 23.126 4.430 -6.127 1.00 0.00 C ATOM 249 O ARG X 17 22.805 3.675 -7.045 1.00 0.00 O ATOM 250 CB ARG X 17 23.967 6.580 -7.069 1.00 0.00 C ATOM 251 CG ARG X 17 23.516 7.979 -7.513 1.00 0.00 C ATOM 252 CD ARG X 17 22.353 7.878 -8.511 1.00 0.00 C ATOM 253 NE ARG X 17 22.598 8.750 -9.653 1.00 0.00 N ATOM 254 CZ ARG X 17 21.601 9.142 -10.443 1.00 0.00 C ATOM 255 NH1 ARG X 17 20.382 8.745 -10.203 1.00 0.00 N ATOM 256 NH2 ARG X 17 21.843 9.926 -11.458 1.00 0.00 N ATOM 0 H ARG X 17 23.781 6.401 -4.386 1.00 0.00 H new ATOM 0 HA ARG X 17 21.911 6.117 -6.679 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.894 6.651 -6.500 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.176 5.962 -7.942 1.00 0.00 H new ATOM 0 HG2 ARG X 17 23.208 8.561 -6.644 1.00 0.00 H new ATOM 0 HG3 ARG X 17 24.351 8.508 -7.971 1.00 0.00 H new ATOM 0 HD2 ARG X 17 22.240 6.847 -8.848 1.00 0.00 H new ATOM 0 HD3 ARG X 17 21.419 8.158 -8.023 1.00 0.00 H new ATOM 0 HE ARG X 17 23.548 9.065 -9.850 1.00 0.00 H new ATOM 0 HH11 ARG X 17 20.192 8.133 -9.409 1.00 0.00 H new ATOM 0 HH12 ARG X 17 19.619 9.046 -10.809 1.00 0.00 H new ATOM 0 HH21 ARG X 17 22.796 10.238 -11.646 1.00 0.00 H new ATOM 0 HH22 ARG X 17 21.079 10.227 -12.064 1.00 0.00 H new ATOM 270 N ARG X 18 23.675 4.013 -4.992 1.00 0.00 N ATOM 271 CA ARG X 18 23.943 2.608 -4.741 1.00 0.00 C ATOM 272 C ARG X 18 23.105 2.190 -3.554 1.00 0.00 C ATOM 273 O ARG X 18 23.229 1.086 -3.024 1.00 0.00 O ATOM 274 CB ARG X 18 25.426 2.398 -4.432 1.00 0.00 C ATOM 275 CG ARG X 18 25.811 0.954 -4.749 1.00 0.00 C ATOM 276 CD ARG X 18 26.991 0.534 -3.871 1.00 0.00 C ATOM 277 NE ARG X 18 27.400 -0.829 -4.190 1.00 0.00 N ATOM 278 CZ ARG X 18 28.084 -1.563 -3.318 1.00 0.00 C ATOM 279 NH1 ARG X 18 28.400 -1.065 -2.154 1.00 0.00 N ATOM 280 NH2 ARG X 18 28.440 -2.779 -3.628 1.00 0.00 N ATOM 0 H ARG X 18 23.943 4.634 -4.229 1.00 0.00 H new ATOM 0 HA ARG X 18 23.694 2.011 -5.619 1.00 0.00 H new ATOM 0 HB2 ARG X 18 26.033 3.085 -5.022 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.625 2.617 -3.383 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.962 0.294 -4.575 1.00 0.00 H new ATOM 0 HG3 ARG X 18 26.077 0.860 -5.802 1.00 0.00 H new ATOM 0 HD2 ARG X 18 27.827 1.217 -4.023 1.00 0.00 H new ATOM 0 HD3 ARG X 18 26.712 0.600 -2.819 1.00 0.00 H new ATOM 0 HE ARG X 18 27.157 -1.226 -5.098 1.00 0.00 H new ATOM 0 HH11 ARG X 18 28.122 -0.113 -1.914 1.00 0.00 H new ATOM 0 HH12 ARG X 18 28.925 -1.627 -1.484 1.00 0.00 H new ATOM 0 HH21 ARG X 18 28.194 -3.166 -4.539 1.00 0.00 H new ATOM 0 HH22 ARG X 18 28.965 -3.343 -2.959 1.00 0.00 H new ATOM 294 N ALA X 19 22.255 3.121 -3.144 1.00 0.00 N ATOM 295 CA ALA X 19 21.376 2.923 -2.011 1.00 0.00 C ATOM 296 C ALA X 19 19.925 3.096 -2.433 1.00 0.00 C ATOM 297 O ALA X 19 19.047 2.354 -1.992 1.00 0.00 O ATOM 298 CB ALA X 19 21.728 3.948 -0.940 1.00 0.00 C ATOM 0 H ALA X 19 22.159 4.033 -3.590 1.00 0.00 H new ATOM 0 HA ALA X 19 21.503 1.913 -1.620 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.074 3.813 -0.078 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.765 3.813 -0.634 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.596 4.953 -1.341 1.00 0.00 H new ATOM 304 N GLN X 20 19.677 4.079 -3.295 1.00 0.00 N ATOM 305 CA GLN X 20 18.323 4.334 -3.771 1.00 0.00 C ATOM 306 C GLN X 20 17.847 3.186 -4.651 1.00 0.00 C ATOM 307 O GLN X 20 16.981 2.406 -4.256 1.00 0.00 O ATOM 308 CB GLN X 20 18.283 5.641 -4.565 1.00 0.00 C ATOM 309 CG GLN X 20 16.830 6.005 -4.872 1.00 0.00 C ATOM 310 CD GLN X 20 16.773 7.324 -5.637 1.00 0.00 C ATOM 311 OE1 GLN X 20 17.028 7.357 -6.840 1.00 0.00 O ATOM 312 NE2 GLN X 20 16.455 8.420 -5.004 1.00 0.00 N ATOM 0 H GLN X 20 20.388 4.705 -3.674 1.00 0.00 H new ATOM 0 HA GLN X 20 17.662 4.417 -2.908 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.757 6.440 -3.995 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.846 5.533 -5.492 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.365 5.214 -5.460 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.264 6.088 -3.944 1.00 0.00 H new ATOM 0 HE21 GLN X 20 16.244 8.390 -4.007 1.00 0.00 H new ATOM 0 HE22 GLN X 20 16.417 9.307 -5.507 1.00 0.00 H new ATOM 321 N ASP X 21 18.423 3.085 -5.844 1.00 0.00 N ATOM 322 CA ASP X 21 18.053 2.022 -6.768 1.00 0.00 C ATOM 323 C ASP X 21 18.027 0.680 -6.044 1.00 0.00 C ATOM 324 O ASP X 21 17.277 -0.223 -6.413 1.00 0.00 O ATOM 325 CB ASP X 21 19.055 1.965 -7.923 1.00 0.00 C ATOM 326 CG ASP X 21 18.315 1.974 -9.256 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.480 2.845 -9.441 1.00 0.00 O ATOM 328 OD2 ASP X 21 18.593 1.112 -10.073 1.00 0.00 O ATOM 0 H ASP X 21 19.141 3.721 -6.191 1.00 0.00 H new ATOM 0 HA ASP X 21 17.059 2.231 -7.163 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.734 2.816 -7.869 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.665 1.065 -7.842 1.00 0.00 H new ATOM 333 N PHE X 22 18.855 0.560 -5.010 1.00 0.00 N ATOM 334 CA PHE X 22 18.927 -0.669 -4.236 1.00 0.00 C ATOM 335 C PHE X 22 17.793 -0.740 -3.217 1.00 0.00 C ATOM 336 O PHE X 22 16.845 -1.504 -3.385 1.00 0.00 O ATOM 337 CB PHE X 22 20.271 -0.745 -3.514 1.00 0.00 C ATOM 338 CG PHE X 22 20.537 -2.179 -3.152 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.771 -3.112 -4.163 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.534 -2.580 -1.813 1.00 0.00 C ATOM 341 CE1 PHE X 22 21.003 -4.447 -3.841 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.770 -3.919 -1.487 1.00 0.00 C ATOM 343 CZ PHE X 22 21.003 -4.854 -2.501 1.00 0.00 C ATOM 0 H PHE X 22 19.483 1.298 -4.692 1.00 0.00 H new ATOM 0 HA PHE X 22 18.829 -1.512 -4.920 1.00 0.00 H new ATOM 0 HB2 PHE X 22 21.067 -0.362 -4.153 1.00 0.00 H new ATOM 0 HB3 PHE X 22 20.255 -0.125 -2.618 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.772 -2.798 -5.196 1.00 0.00 H new ATOM 0 HD2 PHE X 22 20.350 -1.857 -1.032 1.00 0.00 H new ATOM 0 HE1 PHE X 22 21.183 -5.168 -4.625 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.772 -4.231 -0.453 1.00 0.00 H new ATOM 0 HZ PHE X 22 21.183 -5.889 -2.251 1.00 0.00 H new ATOM 353 N VAL X 23 17.897 0.058 -2.158 1.00 0.00 N ATOM 354 CA VAL X 23 16.874 0.065 -1.118 1.00 0.00 C ATOM 355 C VAL X 23 15.491 0.322 -1.711 1.00 0.00 C ATOM 356 O VAL X 23 14.492 0.329 -0.992 1.00 0.00 O ATOM 357 CB VAL X 23 17.189 1.140 -0.077 1.00 0.00 C ATOM 358 CG1 VAL X 23 16.107 1.137 1.007 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.549 0.849 0.562 1.00 0.00 C ATOM 0 H VAL X 23 18.672 0.702 -1.998 1.00 0.00 H new ATOM 0 HA VAL X 23 16.873 -0.916 -0.642 1.00 0.00 H new ATOM 0 HB VAL X 23 17.215 2.116 -0.562 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.333 1.904 1.748 1.00 0.00 H new ATOM 0 HG12 VAL X 23 15.138 1.344 0.554 1.00 0.00 H new ATOM 0 HG13 VAL X 23 16.080 0.161 1.491 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.774 1.615 1.304 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.522 -0.128 1.045 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.321 0.852 -0.208 1.00 0.00 H new ATOM 369 N GLN X 24 15.436 0.536 -3.021 1.00 0.00 N ATOM 370 CA GLN X 24 14.171 0.796 -3.689 1.00 0.00 C ATOM 371 C GLN X 24 13.435 -0.509 -3.964 1.00 0.00 C ATOM 372 O GLN X 24 12.205 -0.539 -4.011 1.00 0.00 O ATOM 373 CB GLN X 24 14.432 1.558 -4.996 1.00 0.00 C ATOM 374 CG GLN X 24 13.270 1.362 -5.976 1.00 0.00 C ATOM 375 CD GLN X 24 13.460 0.074 -6.776 1.00 0.00 C ATOM 376 OE1 GLN X 24 14.392 -0.773 -6.433 1.00 0.00 O flip ATOM 377 NE2 GLN X 24 12.737 -0.166 -7.743 1.00 0.00 N flip ATOM 0 H GLN X 24 16.249 0.534 -3.637 1.00 0.00 H new ATOM 0 HA GLN X 24 13.541 1.406 -3.041 1.00 0.00 H new ATOM 0 HB2 GLN X 24 14.562 2.619 -4.785 1.00 0.00 H new ATOM 0 HB3 GLN X 24 15.360 1.208 -5.449 1.00 0.00 H new ATOM 0 HG2 GLN X 24 12.328 1.323 -5.430 1.00 0.00 H new ATOM 0 HG3 GLN X 24 13.210 2.213 -6.654 1.00 0.00 H new ATOM 0 HE21 GLN X 24 12.008 0.495 -8.012 1.00 0.00 H new ATOM 0 HE22 GLN X 24 12.866 -1.026 -8.276 1.00 0.00 H new ATOM 386 N TRP X 25 14.184 -1.594 -4.126 1.00 0.00 N ATOM 387 CA TRP X 25 13.567 -2.885 -4.370 1.00 0.00 C ATOM 388 C TRP X 25 13.526 -3.666 -3.077 1.00 0.00 C ATOM 389 O TRP X 25 12.547 -4.349 -2.774 1.00 0.00 O ATOM 390 CB TRP X 25 14.363 -3.681 -5.382 1.00 0.00 C ATOM 391 CG TRP X 25 14.547 -5.039 -4.815 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.720 -6.077 -5.014 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.587 -5.499 -3.924 1.00 0.00 C ATOM 394 NE1 TRP X 25 14.209 -7.174 -4.319 1.00 0.00 N ATOM 395 CE2 TRP X 25 15.367 -6.860 -3.628 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.695 -4.866 -3.366 1.00 0.00 C ATOM 397 CZ2 TRP X 25 16.237 -7.567 -2.791 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.567 -5.560 -2.531 1.00 0.00 C ATOM 399 CH2 TRP X 25 17.343 -6.912 -2.241 1.00 0.00 C ATOM 0 H TRP X 25 15.203 -1.603 -4.093 1.00 0.00 H new ATOM 0 HA TRP X 25 12.562 -2.718 -4.757 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.837 -3.729 -6.335 1.00 0.00 H new ATOM 0 HB3 TRP X 25 15.327 -3.209 -5.573 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.823 -6.061 -5.615 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.771 -8.095 -4.317 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.880 -3.824 -3.583 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 16.056 -8.609 -2.572 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 18.420 -5.053 -2.105 1.00 0.00 H new ATOM 0 HH2 TRP X 25 18.023 -7.447 -1.594 1.00 0.00 H new ATOM 410 N LEU X 26 14.608 -3.565 -2.316 1.00 0.00 N ATOM 411 CA LEU X 26 14.692 -4.271 -1.057 1.00 0.00 C ATOM 412 C LEU X 26 13.398 -4.075 -0.273 1.00 0.00 C ATOM 413 O LEU X 26 12.927 -4.987 0.408 1.00 0.00 O ATOM 414 CB LEU X 26 15.878 -3.763 -0.232 1.00 0.00 C ATOM 415 CG LEU X 26 16.089 -4.660 1.004 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.845 -5.944 0.627 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.902 -3.890 2.046 1.00 0.00 C ATOM 0 H LEU X 26 15.428 -3.006 -2.550 1.00 0.00 H new ATOM 0 HA LEU X 26 14.839 -5.332 -1.260 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.780 -3.756 -0.844 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.698 -2.735 0.082 1.00 0.00 H new ATOM 0 HG LEU X 26 15.114 -4.935 1.406 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.982 -6.560 1.516 1.00 0.00 H new ATOM 0 HD12 LEU X 26 16.271 -6.499 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.819 -5.684 0.212 1.00 0.00 H new ATOM 0 HD21 LEU X 26 17.056 -4.518 2.924 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.868 -3.615 1.623 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.362 -2.988 2.335 1.00 0.00 H new ATOM 429 N MET X 27 12.833 -2.872 -0.370 1.00 0.00 N ATOM 430 CA MET X 27 11.596 -2.563 0.340 1.00 0.00 C ATOM 431 C MET X 27 10.389 -2.774 -0.567 1.00 0.00 C ATOM 432 O MET X 27 10.453 -3.529 -1.538 1.00 0.00 O ATOM 433 CB MET X 27 11.626 -1.115 0.837 1.00 0.00 C ATOM 434 CG MET X 27 11.566 -0.154 -0.352 1.00 0.00 C ATOM 435 SD MET X 27 9.910 0.569 -0.461 1.00 0.00 S ATOM 436 CE MET X 27 10.138 1.849 0.797 1.00 0.00 C ATOM 0 H MET X 27 13.208 -2.104 -0.927 1.00 0.00 H new ATOM 0 HA MET X 27 11.511 -3.235 1.194 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.784 -0.933 1.505 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.534 -0.938 1.413 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.311 0.633 -0.235 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.804 -0.684 -1.274 1.00 0.00 H new ATOM 0 HE1 MET X 27 9.220 2.428 0.897 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.379 1.382 1.752 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.953 2.509 0.501 1.00 0.00 H new ATOM 446 N ASN X 28 9.288 -2.105 -0.244 1.00 0.00 N ATOM 447 CA ASN X 28 8.069 -2.226 -1.037 1.00 0.00 C ATOM 448 C ASN X 28 7.592 -3.675 -1.067 1.00 0.00 C ATOM 449 O ASN X 28 6.606 -4.001 -1.727 1.00 0.00 O ATOM 450 CB ASN X 28 8.324 -1.742 -2.467 1.00 0.00 C ATOM 451 CG ASN X 28 7.091 -1.022 -2.999 1.00 0.00 C ATOM 452 OD1 ASN X 28 6.213 -1.648 -3.592 1.00 0.00 O ATOM 453 ND2 ASN X 28 6.971 0.266 -2.822 1.00 0.00 N ATOM 0 H ASN X 28 9.214 -1.477 0.556 1.00 0.00 H new ATOM 0 HA ASN X 28 7.297 -1.609 -0.577 1.00 0.00 H new ATOM 0 HB2 ASN X 28 9.183 -1.072 -2.485 1.00 0.00 H new ATOM 0 HB3 ASN X 28 8.566 -2.589 -3.109 1.00 0.00 H new ATOM 0 HD21 ASN X 28 6.149 0.755 -3.175 1.00 0.00 H new ATOM 0 HD22 ASN X 28 7.700 0.783 -2.330 1.00 0.00 H new ATOM 460 N THR X 29 8.300 -4.541 -0.348 1.00 0.00 N ATOM 461 CA THR X 29 7.940 -5.953 -0.299 1.00 0.00 C ATOM 462 C THR X 29 6.892 -6.202 0.781 1.00 0.00 C ATOM 463 O THR X 29 5.696 -6.266 0.490 1.00 0.00 O ATOM 464 CB THR X 29 9.181 -6.800 -0.011 1.00 0.00 C ATOM 465 OG1 THR X 29 9.957 -6.171 1.000 1.00 0.00 O ATOM 466 CG2 THR X 29 10.016 -6.934 -1.286 1.00 0.00 C ATOM 0 H THR X 29 9.120 -4.292 0.205 1.00 0.00 H new ATOM 0 HA THR X 29 7.524 -6.235 -1.266 1.00 0.00 H new ATOM 0 HB THR X 29 8.875 -7.790 0.327 1.00 0.00 H new ATOM 0 HG1 THR X 29 9.386 -5.963 1.769 1.00 0.00 H new ATOM 0 HG21 THR X 29 10.900 -7.538 -1.080 1.00 0.00 H new ATOM 0 HG22 THR X 29 9.421 -7.415 -2.062 1.00 0.00 H new ATOM 0 HG23 THR X 29 10.323 -5.945 -1.625 1.00 0.00 H new HETATM 474 N NH2 X 30 7.270 -6.347 2.021 1.00 0.00 N TER 477 NH2 X 30 HETATM 478 N GGL X 101 32.290 12.792 -9.452 1.00 0.00 N HETATM 479 CA GGL X 101 32.071 11.488 -8.834 1.00 0.00 C HETATM 480 C GGL X 101 33.367 10.683 -8.809 1.00 0.00 C HETATM 481 O GGL X 101 34.313 11.144 -8.192 1.00 0.00 O HETATM 482 CB GGL X 101 31.000 10.711 -9.607 1.00 0.00 C HETATM 483 CG GGL X 101 30.676 9.399 -8.884 1.00 0.00 C HETATM 484 CD GGL X 101 29.241 8.983 -9.185 1.00 0.00 C HETATM 485 OE1 GGL X 101 28.764 9.136 -10.310 1.00 0.00 O HETATM 486 OXT GGL X 101 33.434 9.689 -9.511 1.00 0.00 O HETATM 0 HG3 GGL X 101 31.365 8.617 -9.204 1.00 0.00 H new HETATM 0 HG2 GGL X 101 30.810 9.523 -7.809 1.00 0.00 H new HETATM 0 HB3 GGL X 101 30.098 11.316 -9.701 1.00 0.00 H new HETATM 0 HB2 GGL X 101 31.350 10.501 -10.618 1.00 0.00 H new HETATM 0 HA GGL X 101 31.733 11.647 -7.810 1.00 0.00 H new HETATM 493 N GGL X 102 30.365 14.986 -10.955 1.00 0.00 N HETATM 494 CA GGL X 102 31.648 15.649 -10.741 1.00 0.00 C HETATM 495 C GGL X 102 31.482 17.163 -10.812 1.00 0.00 C HETATM 496 O GGL X 102 31.979 17.835 -9.925 1.00 0.00 O HETATM 497 CB GGL X 102 32.657 15.196 -11.802 1.00 0.00 C HETATM 498 CG GGL X 102 33.184 13.797 -11.466 1.00 0.00 C HETATM 499 CD GGL X 102 32.110 12.980 -10.756 1.00 0.00 C HETATM 500 OE1 GGL X 102 31.058 12.697 -11.331 1.00 0.00 O HETATM 501 OXT GGL X 102 30.831 17.624 -11.734 1.00 0.00 O HETATM 0 HG3 GGL X 102 33.492 13.288 -12.380 1.00 0.00 H new HETATM 0 HG2 GGL X 102 34.067 13.877 -10.832 1.00 0.00 H new HETATM 0 HB3 GGL X 102 32.185 15.189 -12.784 1.00 0.00 H new HETATM 0 HB2 GGL X 102 33.485 15.903 -11.852 1.00 0.00 H new HETATM 0 HA GGL X 102 32.016 15.377 -9.752 1.00 0.00 H new HETATM 508 C1 PLM X 103 29.654 14.518 -9.934 1.00 0.00 C HETATM 509 O2 PLM X 103 30.148 13.843 -9.029 1.00 0.00 O HETATM 510 C2 PLM X 103 28.201 14.972 -9.864 1.00 0.00 C HETATM 511 C3 PLM X 103 27.456 14.544 -11.131 1.00 0.00 C HETATM 512 C4 PLM X 103 27.512 13.019 -11.269 1.00 0.00 C HETATM 513 C5 PLM X 103 26.235 12.524 -11.952 1.00 0.00 C HETATM 514 C6 PLM X 103 26.507 11.182 -12.634 1.00 0.00 C HETATM 515 C7 PLM X 103 25.236 10.329 -12.598 1.00 0.00 C HETATM 516 C8 PLM X 103 25.424 9.087 -13.476 1.00 0.00 C HETATM 517 C9 PLM X 103 25.116 7.825 -12.659 1.00 0.00 C HETATM 518 CA PLM X 103 26.151 7.653 -11.540 1.00 0.00 C HETATM 519 CB PLM X 103 26.497 6.168 -11.389 1.00 0.00 C HETATM 520 CC PLM X 103 27.528 5.989 -10.270 1.00 0.00 C HETATM 521 CD PLM X 103 26.812 5.841 -8.925 1.00 0.00 C HETATM 522 CE PLM X 103 27.849 5.658 -7.810 1.00 0.00 C HETATM 523 CF PLM X 103 27.874 4.198 -7.342 1.00 0.00 C HETATM 524 CG PLM X 103 28.385 3.300 -8.473 1.00 0.00 C HETATM 0 HG3 PLM X 103 27.725 3.391 -9.336 1.00 0.00 H new HETATM 0 HG2 PLM X 103 29.393 3.606 -8.753 1.00 0.00 H new HETATM 0 HG1 PLM X 103 28.401 2.264 -8.136 1.00 0.00 H new HETATM 0 HF2 PLM X 103 28.516 4.098 -6.467 1.00 0.00 H new HETATM 0 HF1 PLM X 103 26.874 3.886 -7.041 1.00 0.00 H new HETATM 0 HE2 PLM X 103 28.836 5.949 -8.170 1.00 0.00 H new HETATM 0 HE1 PLM X 103 27.611 6.312 -6.971 1.00 0.00 H new HETATM 0 HD2 PLM X 103 26.202 6.722 -8.727 1.00 0.00 H new HETATM 0 HD1 PLM X 103 26.137 4.985 -8.953 1.00 0.00 H new HETATM 0 HC2 PLM X 103 28.141 5.109 -10.465 1.00 0.00 H new HETATM 0 HC1 PLM X 103 28.201 6.846 -10.242 1.00 0.00 H new HETATM 0 HB2 PLM X 103 25.597 5.596 -11.162 1.00 0.00 H new HETATM 0 HB1 PLM X 103 26.893 5.780 -12.327 1.00 0.00 H new HETATM 0 HA2 PLM X 103 27.050 8.225 -11.770 1.00 0.00 H new HETATM 0 HA1 PLM X 103 25.756 8.043 -10.602 1.00 0.00 H new HETATM 0 H92 PLM X 103 24.116 7.895 -12.232 1.00 0.00 H new HETATM 0 H91 PLM X 103 25.124 6.951 -13.310 1.00 0.00 H new HETATM 0 H82 PLM X 103 24.766 9.140 -14.343 1.00 0.00 H new HETATM 0 H81 PLM X 103 26.446 9.048 -13.853 1.00 0.00 H new HETATM 0 H72 PLM X 103 25.015 10.032 -11.573 1.00 0.00 H new HETATM 0 H71 PLM X 103 24.385 10.911 -12.952 1.00 0.00 H new HETATM 0 H62 PLM X 103 26.822 11.342 -13.665 1.00 0.00 H new HETATM 0 H61 PLM X 103 27.322 10.663 -12.129 1.00 0.00 H new HETATM 0 H52 PLM X 103 25.436 12.416 -11.218 1.00 0.00 H new HETATM 0 H51 PLM X 103 25.896 13.255 -12.686 1.00 0.00 H new HETATM 0 H42 PLM X 103 28.386 12.727 -11.852 1.00 0.00 H new HETATM 0 H41 PLM X 103 27.615 12.557 -10.287 1.00 0.00 H new HETATM 0 H32 PLM X 103 26.419 14.877 -11.086 1.00 0.00 H new HETATM 0 H31 PLM X 103 27.904 15.015 -12.006 1.00 0.00 H new HETATM 0 H22 PLM X 103 27.719 14.542 -8.986 1.00 0.00 H new HETATM 0 H21 PLM X 103 28.155 16.055 -9.754 1.00 0.00 H new