USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=9 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 HZ1 : 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 102 GGL HXT : X 102 GGL OXT : X 102 GGL C :(short bond) USER MOD NoAdj-H: X 102 GGL H : X 102 GGL N : X 103 PLM C1 :(H bumps) USER MOD Single : X 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : X 1 HIS N :NH3+ -131:sc= 0.0791 (180deg=0) USER MOD Single : X 3 GLN : amide:sc= -0.345 K(o=-0.34,f=-3.7!) USER MOD Single : X 5 THR OG1 : rot 60:sc= 0.292 USER MOD Single : X 7 THR OG1 : rot 180:sc= 0 USER MOD Single : X 8 SER OG : rot 180:sc= 0 USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 11 SER OG : rot -82:sc= 0.937 USER MOD Single : X 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 13 LYS NZ :NH3+ 180:sc=-0.00845 (180deg=-0.00845) USER MOD Single : X 20 GLN :FLIP amide:sc= -0.0268 F(o=-0.77,f=-0.027) USER MOD Single : X 24 GLN :FLIP amide:sc= -5.1! C(o=-9.4!,f=-5.1!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 28 ASN : amide:sc= -0.0667 K(o=-0.067,f=-0.6) USER MOD Single : X 29 THR OG1 : rot 40:sc= 0.4 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS X 1 37.370 0.985 2.444 1.00 0.00 N ATOM 2 CA HIS X 1 38.645 1.239 3.172 1.00 0.00 C ATOM 3 C HIS X 1 38.789 2.734 3.435 1.00 0.00 C ATOM 4 O HIS X 1 37.962 3.532 2.997 1.00 0.00 O ATOM 5 CB HIS X 1 39.820 0.742 2.327 1.00 0.00 C ATOM 6 CG HIS X 1 40.651 -0.215 3.136 1.00 0.00 C ATOM 7 ND1 HIS X 1 40.484 -1.589 3.058 1.00 0.00 N ATOM 8 CD2 HIS X 1 41.660 -0.011 4.046 1.00 0.00 C ATOM 9 CE1 HIS X 1 41.371 -2.154 3.898 1.00 0.00 C ATOM 10 NE2 HIS X 1 42.112 -1.237 4.525 1.00 0.00 N ATOM 0 H1 HIS X 1 36.850 0.216 2.913 1.00 0.00 H new ATOM 0 H2 HIS X 1 36.790 1.848 2.448 1.00 0.00 H new ATOM 0 H3 HIS X 1 37.579 0.713 1.462 1.00 0.00 H new ATOM 0 HA HIS X 1 38.638 0.707 4.123 1.00 0.00 H new ATOM 0 HB2 HIS X 1 39.452 0.249 1.427 1.00 0.00 H new ATOM 0 HB3 HIS X 1 40.430 1.585 2.002 1.00 0.00 H new ATOM 0 HD2 HIS X 1 42.044 0.954 4.344 1.00 0.00 H new ATOM 0 HE1 HIS X 1 41.471 -3.219 4.047 1.00 0.00 H new ATOM 0 HE2 HIS X 1 42.851 -1.400 5.209 1.00 0.00 H new HETATM 20 N AIB X 2 39.845 3.105 4.152 1.00 0.00 N HETATM 21 CA AIB X 2 40.093 4.507 4.470 1.00 0.00 C HETATM 22 C AIB X 2 38.883 5.119 5.171 1.00 0.00 C HETATM 23 O AIB X 2 38.561 6.290 4.970 1.00 0.00 O HETATM 24 CB1 AIB X 2 40.387 5.286 3.183 1.00 0.00 C HETATM 25 CB2 AIB X 2 41.309 4.613 5.391 1.00 0.00 C HETATM 0 H AIB X 2 40.540 2.457 4.523 1.00 0.00 H new HETATM 0 HB11 AIB X 2 40.572 6.333 3.425 1.00 0.00 H new HETATM 0 HB12 AIB X 2 41.267 4.866 2.696 1.00 0.00 H new HETATM 0 HB13 AIB X 2 39.532 5.215 2.511 1.00 0.00 H new HETATM 0 HB21 AIB X 2 41.495 5.660 5.629 1.00 0.00 H new HETATM 0 HB22 AIB X 2 41.118 4.060 6.311 1.00 0.00 H new HETATM 0 HB23 AIB X 2 42.182 4.194 4.891 1.00 0.00 H new ATOM 33 N GLN X 3 38.216 4.326 6.004 1.00 0.00 N ATOM 34 CA GLN X 3 37.052 4.818 6.729 1.00 0.00 C ATOM 35 C GLN X 3 37.336 6.206 7.290 1.00 0.00 C ATOM 36 O GLN X 3 36.417 6.971 7.584 1.00 0.00 O ATOM 37 CB GLN X 3 36.698 3.866 7.873 1.00 0.00 C ATOM 38 CG GLN X 3 37.900 3.719 8.808 1.00 0.00 C ATOM 39 CD GLN X 3 37.622 4.428 10.129 1.00 0.00 C ATOM 40 OE1 GLN X 3 37.145 5.562 10.137 1.00 0.00 O ATOM 41 NE2 GLN X 3 37.893 3.822 11.253 1.00 0.00 N ATOM 0 H GLN X 3 38.458 3.353 6.192 1.00 0.00 H new ATOM 0 HA GLN X 3 36.210 4.873 6.039 1.00 0.00 H new ATOM 0 HB2 GLN X 3 35.839 4.248 8.425 1.00 0.00 H new ATOM 0 HB3 GLN X 3 36.413 2.892 7.474 1.00 0.00 H new ATOM 0 HG2 GLN X 3 38.104 2.664 8.988 1.00 0.00 H new ATOM 0 HG3 GLN X 3 38.789 4.140 8.340 1.00 0.00 H new ATOM 0 HE21 GLN X 3 38.288 2.882 11.243 1.00 0.00 H new ATOM 0 HE22 GLN X 3 37.709 4.289 12.141 1.00 0.00 H new ATOM 50 N GLY X 4 38.619 6.523 7.434 1.00 0.00 N ATOM 51 CA GLY X 4 39.025 7.821 7.957 1.00 0.00 C ATOM 52 C GLY X 4 39.165 8.837 6.832 1.00 0.00 C ATOM 53 O GLY X 4 38.886 10.022 7.016 1.00 0.00 O ATOM 0 H GLY X 4 39.392 5.901 7.197 1.00 0.00 H new ATOM 0 HA2 GLY X 4 38.290 8.172 8.681 1.00 0.00 H new ATOM 0 HA3 GLY X 4 39.973 7.725 8.486 1.00 0.00 H new ATOM 57 N THR X 5 39.604 8.363 5.668 1.00 0.00 N ATOM 58 CA THR X 5 39.784 9.236 4.514 1.00 0.00 C ATOM 59 C THR X 5 38.754 8.923 3.434 1.00 0.00 C ATOM 60 O THR X 5 38.955 9.235 2.260 1.00 0.00 O ATOM 61 CB THR X 5 41.196 9.069 3.951 1.00 0.00 C ATOM 62 OG1 THR X 5 41.133 8.404 2.697 1.00 0.00 O ATOM 63 CG2 THR X 5 42.038 8.248 4.928 1.00 0.00 C ATOM 0 H THR X 5 39.840 7.385 5.501 1.00 0.00 H new ATOM 0 HA THR X 5 39.643 10.268 4.836 1.00 0.00 H new ATOM 0 HB THR X 5 41.652 10.049 3.815 1.00 0.00 H new ATOM 0 HG1 THR X 5 40.592 8.932 2.073 1.00 0.00 H new ATOM 0 HG21 THR X 5 43.045 8.128 4.528 1.00 0.00 H new ATOM 0 HG22 THR X 5 42.087 8.763 5.887 1.00 0.00 H new ATOM 0 HG23 THR X 5 41.583 7.267 5.066 1.00 0.00 H new ATOM 71 N PHE X 6 37.643 8.314 3.840 1.00 0.00 N ATOM 72 CA PHE X 6 36.583 7.974 2.898 1.00 0.00 C ATOM 73 C PHE X 6 35.664 9.175 2.697 1.00 0.00 C ATOM 74 O PHE X 6 35.440 9.621 1.572 1.00 0.00 O ATOM 75 CB PHE X 6 35.764 6.792 3.429 1.00 0.00 C ATOM 76 CG PHE X 6 35.398 5.853 2.299 1.00 0.00 C ATOM 77 CD1 PHE X 6 35.014 6.359 1.049 1.00 0.00 C ATOM 78 CD2 PHE X 6 35.440 4.469 2.508 1.00 0.00 C ATOM 79 CE1 PHE X 6 34.675 5.480 0.013 1.00 0.00 C ATOM 80 CE2 PHE X 6 35.101 3.592 1.471 1.00 0.00 C ATOM 81 CZ PHE X 6 34.720 4.097 0.223 1.00 0.00 C ATOM 0 H PHE X 6 37.455 8.048 4.807 1.00 0.00 H new ATOM 0 HA PHE X 6 37.036 7.698 1.946 1.00 0.00 H new ATOM 0 HB2 PHE X 6 36.337 6.255 4.185 1.00 0.00 H new ATOM 0 HB3 PHE X 6 34.859 7.157 3.914 1.00 0.00 H new ATOM 0 HD1 PHE X 6 34.980 7.426 0.885 1.00 0.00 H new ATOM 0 HD2 PHE X 6 35.734 4.078 3.471 1.00 0.00 H new ATOM 0 HE1 PHE X 6 34.378 5.870 -0.950 1.00 0.00 H new ATOM 0 HE2 PHE X 6 35.134 2.525 1.634 1.00 0.00 H new ATOM 0 HZ PHE X 6 34.461 3.420 -0.578 1.00 0.00 H new ATOM 91 N THR X 7 35.138 9.692 3.804 1.00 0.00 N ATOM 92 CA THR X 7 34.244 10.841 3.753 1.00 0.00 C ATOM 93 C THR X 7 34.783 11.898 2.793 1.00 0.00 C ATOM 94 O THR X 7 35.921 11.807 2.332 1.00 0.00 O ATOM 95 CB THR X 7 34.094 11.442 5.152 1.00 0.00 C ATOM 96 OG1 THR X 7 34.979 12.545 5.290 1.00 0.00 O ATOM 97 CG2 THR X 7 34.429 10.381 6.203 1.00 0.00 C ATOM 0 H THR X 7 35.315 9.334 4.743 1.00 0.00 H new ATOM 0 HA THR X 7 33.270 10.509 3.394 1.00 0.00 H new ATOM 0 HB THR X 7 33.068 11.780 5.295 1.00 0.00 H new ATOM 0 HG1 THR X 7 34.883 12.932 6.185 1.00 0.00 H new ATOM 0 HG21 THR X 7 34.322 10.810 7.200 1.00 0.00 H new ATOM 0 HG22 THR X 7 33.749 9.536 6.096 1.00 0.00 H new ATOM 0 HG23 THR X 7 35.455 10.041 6.063 1.00 0.00 H new ATOM 105 N SER X 8 33.958 12.896 2.494 1.00 0.00 N ATOM 106 CA SER X 8 34.364 13.958 1.582 1.00 0.00 C ATOM 107 C SER X 8 34.272 13.472 0.139 1.00 0.00 C ATOM 108 O SER X 8 34.199 14.271 -0.794 1.00 0.00 O ATOM 109 CB SER X 8 35.798 14.393 1.888 1.00 0.00 C ATOM 110 OG SER X 8 35.931 15.785 1.634 1.00 0.00 O ATOM 0 H SER X 8 33.013 12.991 2.866 1.00 0.00 H new ATOM 0 HA SER X 8 33.696 14.809 1.716 1.00 0.00 H new ATOM 0 HB2 SER X 8 36.042 14.177 2.928 1.00 0.00 H new ATOM 0 HB3 SER X 8 36.500 13.831 1.272 1.00 0.00 H new ATOM 0 HG SER X 8 36.849 16.067 1.831 1.00 0.00 H new ATOM 116 N ASP X 9 34.273 12.155 -0.028 1.00 0.00 N ATOM 117 CA ASP X 9 34.184 11.556 -1.354 1.00 0.00 C ATOM 118 C ASP X 9 33.174 10.415 -1.349 1.00 0.00 C ATOM 119 O ASP X 9 32.972 9.742 -2.359 1.00 0.00 O ATOM 120 CB ASP X 9 35.555 11.026 -1.780 1.00 0.00 C ATOM 121 CG ASP X 9 36.528 12.184 -1.967 1.00 0.00 C ATOM 122 OD1 ASP X 9 37.092 12.624 -0.979 1.00 0.00 O ATOM 123 OD2 ASP X 9 36.696 12.614 -3.097 1.00 0.00 O ATOM 0 H ASP X 9 34.334 11.483 0.737 1.00 0.00 H new ATOM 0 HA ASP X 9 33.856 12.318 -2.061 1.00 0.00 H new ATOM 0 HB2 ASP X 9 35.938 10.337 -1.027 1.00 0.00 H new ATOM 0 HB3 ASP X 9 35.464 10.464 -2.709 1.00 0.00 H new ATOM 128 N TYR X 10 32.544 10.206 -0.198 1.00 0.00 N ATOM 129 CA TYR X 10 31.555 9.145 -0.055 1.00 0.00 C ATOM 130 C TYR X 10 30.384 9.629 0.797 1.00 0.00 C ATOM 131 O TYR X 10 30.465 10.676 1.438 1.00 0.00 O ATOM 132 CB TYR X 10 32.203 7.921 0.599 1.00 0.00 C ATOM 133 CG TYR X 10 31.135 6.947 1.035 1.00 0.00 C ATOM 134 CD1 TYR X 10 30.360 6.288 0.076 1.00 0.00 C ATOM 135 CD2 TYR X 10 30.919 6.703 2.398 1.00 0.00 C ATOM 136 CE1 TYR X 10 29.368 5.385 0.474 1.00 0.00 C ATOM 137 CE2 TYR X 10 29.927 5.800 2.797 1.00 0.00 C ATOM 138 CZ TYR X 10 29.151 5.141 1.836 1.00 0.00 C ATOM 139 OH TYR X 10 28.173 4.251 2.230 1.00 0.00 O ATOM 0 H TYR X 10 32.700 10.756 0.647 1.00 0.00 H new ATOM 0 HA TYR X 10 31.182 8.871 -1.042 1.00 0.00 H new ATOM 0 HB2 TYR X 10 32.882 7.439 -0.104 1.00 0.00 H new ATOM 0 HB3 TYR X 10 32.799 8.229 1.458 1.00 0.00 H new ATOM 0 HD1 TYR X 10 30.527 6.476 -0.974 1.00 0.00 H new ATOM 0 HD2 TYR X 10 31.517 7.211 3.140 1.00 0.00 H new ATOM 0 HE1 TYR X 10 28.770 4.877 -0.268 1.00 0.00 H new ATOM 0 HE2 TYR X 10 29.760 5.611 3.847 1.00 0.00 H new ATOM 0 HH TYR X 10 28.155 4.197 3.208 1.00 0.00 H new ATOM 149 N SER X 11 29.296 8.863 0.795 1.00 0.00 N ATOM 150 CA SER X 11 28.113 9.224 1.566 1.00 0.00 C ATOM 151 C SER X 11 27.288 10.264 0.817 1.00 0.00 C ATOM 152 O SER X 11 26.324 10.809 1.354 1.00 0.00 O ATOM 153 CB SER X 11 28.521 9.780 2.932 1.00 0.00 C ATOM 154 OG SER X 11 28.634 11.194 2.848 1.00 0.00 O ATOM 0 H SER X 11 29.210 7.993 0.270 1.00 0.00 H new ATOM 0 HA SER X 11 27.510 8.328 1.709 1.00 0.00 H new ATOM 0 HB2 SER X 11 27.781 9.507 3.685 1.00 0.00 H new ATOM 0 HB3 SER X 11 29.470 9.346 3.246 1.00 0.00 H new ATOM 0 HG SER X 11 29.510 11.431 2.477 1.00 0.00 H new ATOM 160 N LYS X 12 27.680 10.535 -0.427 1.00 0.00 N ATOM 161 CA LYS X 12 26.978 11.514 -1.250 1.00 0.00 C ATOM 162 C LYS X 12 26.574 10.905 -2.590 1.00 0.00 C ATOM 163 O LYS X 12 25.557 11.284 -3.171 1.00 0.00 O ATOM 164 CB LYS X 12 27.877 12.729 -1.500 1.00 0.00 C ATOM 165 CG LYS X 12 28.199 13.420 -0.173 1.00 0.00 C ATOM 166 CD LYS X 12 27.128 14.471 0.129 1.00 0.00 C ATOM 167 CE LYS X 12 27.514 15.796 -0.532 1.00 0.00 C ATOM 168 NZ LYS X 12 26.294 16.631 -0.717 1.00 0.00 N ATOM 0 H LYS X 12 28.477 10.092 -0.884 1.00 0.00 H new ATOM 0 HA LYS X 12 26.079 11.824 -0.716 1.00 0.00 H new ATOM 0 HB2 LYS X 12 28.799 12.416 -1.990 1.00 0.00 H new ATOM 0 HB3 LYS X 12 27.380 13.428 -2.173 1.00 0.00 H new ATOM 0 HG2 LYS X 12 28.240 12.685 0.631 1.00 0.00 H new ATOM 0 HG3 LYS X 12 29.181 13.890 -0.225 1.00 0.00 H new ATOM 0 HD2 LYS X 12 26.159 14.136 -0.242 1.00 0.00 H new ATOM 0 HD3 LYS X 12 27.028 14.605 1.206 1.00 0.00 H new ATOM 0 HE2 LYS X 12 28.240 16.325 0.085 1.00 0.00 H new ATOM 0 HE3 LYS X 12 27.990 15.610 -1.495 1.00 0.00 H new ATOM 0 HZ1 LYS X 12 26.555 17.532 -1.166 1.00 0.00 H new ATOM 0 HZ2 LYS X 12 25.616 16.126 -1.323 1.00 0.00 H new ATOM 0 HZ3 LYS X 12 25.858 16.819 0.208 1.00 0.00 H new ATOM 182 N LYS X 13 27.381 9.966 -3.078 1.00 0.00 N ATOM 183 CA LYS X 13 27.101 9.319 -4.358 1.00 0.00 C ATOM 184 C LYS X 13 26.529 7.917 -4.147 1.00 0.00 C ATOM 185 O LYS X 13 25.315 7.751 -4.032 1.00 0.00 O ATOM 186 CB LYS X 13 28.387 9.251 -5.191 1.00 0.00 C ATOM 187 CG LYS X 13 28.080 8.715 -6.597 1.00 0.00 C ATOM 188 CD LYS X 13 27.182 9.701 -7.354 1.00 0.00 C ATOM 189 CE LYS X 13 27.621 9.776 -8.818 1.00 0.00 C ATOM 190 NZ LYS X 13 27.515 8.467 -9.448 1.00 0.00 N ATOM 0 H LYS X 13 28.227 9.638 -2.612 1.00 0.00 H new ATOM 0 HA LYS X 13 26.356 9.908 -4.893 1.00 0.00 H new ATOM 0 HB2 LYS X 13 28.836 10.242 -5.262 1.00 0.00 H new ATOM 0 HB3 LYS X 13 29.114 8.606 -4.699 1.00 0.00 H new ATOM 0 HG2 LYS X 13 29.009 8.562 -7.147 1.00 0.00 H new ATOM 0 HG3 LYS X 13 27.588 7.745 -6.525 1.00 0.00 H new ATOM 0 HD2 LYS X 13 26.142 9.382 -7.292 1.00 0.00 H new ATOM 0 HD3 LYS X 13 27.241 10.688 -6.895 1.00 0.00 H new ATOM 0 HE2 LYS X 13 27.002 10.496 -9.354 1.00 0.00 H new ATOM 0 HE3 LYS X 13 28.649 10.133 -8.878 1.00 0.00 H new ATOM 0 HZ2 LYS X 13 27.816 8.534 -10.441 1.00 0.00 H new ATOM 202 N LEU X 14 27.403 6.911 -4.107 1.00 0.00 N ATOM 203 CA LEU X 14 26.956 5.534 -3.917 1.00 0.00 C ATOM 204 C LEU X 14 25.841 5.478 -2.883 1.00 0.00 C ATOM 205 O LEU X 14 24.856 4.759 -3.056 1.00 0.00 O ATOM 206 CB LEU X 14 28.115 4.632 -3.472 1.00 0.00 C ATOM 207 CG LEU X 14 29.449 5.388 -3.531 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.548 4.517 -2.920 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.811 5.696 -4.988 1.00 0.00 C ATOM 0 H LEU X 14 28.412 7.023 -4.202 1.00 0.00 H new ATOM 0 HA LEU X 14 26.581 5.171 -4.874 1.00 0.00 H new ATOM 0 HB2 LEU X 14 27.937 4.278 -2.456 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.163 3.751 -4.112 1.00 0.00 H new ATOM 0 HG LEU X 14 29.357 6.321 -2.975 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.498 5.049 -2.959 1.00 0.00 H new ATOM 0 HD12 LEU X 14 30.300 4.293 -1.882 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.630 3.587 -3.482 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.759 6.233 -5.022 1.00 0.00 H new ATOM 0 HD22 LEU X 14 29.902 4.764 -5.545 1.00 0.00 H new ATOM 0 HD23 LEU X 14 29.030 6.311 -5.435 1.00 0.00 H new ATOM 221 N ASP X 15 25.991 6.249 -1.813 1.00 0.00 N ATOM 222 CA ASP X 15 24.977 6.283 -0.771 1.00 0.00 C ATOM 223 C ASP X 15 23.800 7.134 -1.230 1.00 0.00 C ATOM 224 O ASP X 15 23.316 7.997 -0.499 1.00 0.00 O ATOM 225 CB ASP X 15 25.561 6.862 0.518 1.00 0.00 C ATOM 226 CG ASP X 15 24.699 6.457 1.709 1.00 0.00 C ATOM 227 OD1 ASP X 15 23.494 6.375 1.540 1.00 0.00 O ATOM 228 OD2 ASP X 15 25.257 6.234 2.771 1.00 0.00 O ATOM 0 H ASP X 15 26.796 6.852 -1.646 1.00 0.00 H new ATOM 0 HA ASP X 15 24.636 5.266 -0.577 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.581 6.504 0.658 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.612 7.949 0.448 1.00 0.00 H new HETATM 233 N AIB X 16 23.357 6.876 -2.457 1.00 0.00 N HETATM 234 CA AIB X 16 22.241 7.603 -3.052 1.00 0.00 C HETATM 235 C AIB X 16 21.986 7.060 -4.451 1.00 0.00 C HETATM 236 O AIB X 16 20.916 7.258 -5.027 1.00 0.00 O HETATM 237 CB1 AIB X 16 20.979 7.410 -2.206 1.00 0.00 C HETATM 238 CB2 AIB X 16 22.570 9.097 -3.131 1.00 0.00 C HETATM 0 H AIB X 16 23.759 6.161 -3.064 1.00 0.00 H new HETATM 0 HB11 AIB X 16 20.151 7.956 -2.658 1.00 0.00 H new HETATM 0 HB12 AIB X 16 20.731 6.350 -2.159 1.00 0.00 H new HETATM 0 HB13 AIB X 16 21.155 7.787 -1.198 1.00 0.00 H new HETATM 0 HB21 AIB X 16 21.731 9.631 -3.577 1.00 0.00 H new HETATM 0 HB22 AIB X 16 22.754 9.482 -2.128 1.00 0.00 H new HETATM 0 HB23 AIB X 16 23.459 9.242 -3.745 1.00 0.00 H new ATOM 246 N ARG X 17 22.980 6.353 -4.975 1.00 0.00 N ATOM 247 CA ARG X 17 22.878 5.745 -6.296 1.00 0.00 C ATOM 248 C ARG X 17 23.029 4.238 -6.159 1.00 0.00 C ATOM 249 O ARG X 17 22.670 3.476 -7.058 1.00 0.00 O ATOM 250 CB ARG X 17 23.967 6.293 -7.215 1.00 0.00 C ATOM 251 CG ARG X 17 23.464 7.560 -7.910 1.00 0.00 C ATOM 252 CD ARG X 17 22.744 7.180 -9.205 1.00 0.00 C ATOM 253 NE ARG X 17 21.918 8.291 -9.666 1.00 0.00 N ATOM 254 CZ ARG X 17 21.582 8.414 -10.946 1.00 0.00 C ATOM 255 NH1 ARG X 17 21.989 7.530 -11.815 1.00 0.00 N ATOM 256 NH2 ARG X 17 20.845 9.418 -11.334 1.00 0.00 N ATOM 0 H ARG X 17 23.869 6.186 -4.503 1.00 0.00 H new ATOM 0 HA ARG X 17 21.907 5.982 -6.730 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.865 6.515 -6.639 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.241 5.544 -7.957 1.00 0.00 H new ATOM 0 HG2 ARG X 17 22.787 8.105 -7.251 1.00 0.00 H new ATOM 0 HG3 ARG X 17 24.300 8.224 -8.128 1.00 0.00 H new ATOM 0 HD2 ARG X 17 23.473 6.917 -9.971 1.00 0.00 H new ATOM 0 HD3 ARG X 17 22.123 6.300 -9.040 1.00 0.00 H new ATOM 0 HE ARG X 17 21.593 8.986 -8.994 1.00 0.00 H new ATOM 0 HH11 ARG X 17 22.565 6.745 -11.512 1.00 0.00 H new ATOM 0 HH12 ARG X 17 21.731 7.624 -12.797 1.00 0.00 H new ATOM 0 HH21 ARG X 17 20.526 10.109 -10.655 1.00 0.00 H new ATOM 0 HH22 ARG X 17 20.587 9.512 -12.316 1.00 0.00 H new ATOM 270 N ARG X 18 23.537 3.822 -5.004 1.00 0.00 N ATOM 271 CA ARG X 18 23.713 2.409 -4.706 1.00 0.00 C ATOM 272 C ARG X 18 22.846 2.087 -3.509 1.00 0.00 C ATOM 273 O ARG X 18 22.837 0.970 -2.992 1.00 0.00 O ATOM 274 CB ARG X 18 25.177 2.109 -4.381 1.00 0.00 C ATOM 275 CG ARG X 18 25.747 1.149 -5.427 1.00 0.00 C ATOM 276 CD ARG X 18 25.066 -0.214 -5.294 1.00 0.00 C ATOM 277 NE ARG X 18 26.024 -1.214 -4.839 1.00 0.00 N ATOM 278 CZ ARG X 18 25.621 -2.328 -4.236 1.00 0.00 C ATOM 279 NH1 ARG X 18 24.347 -2.541 -4.044 1.00 0.00 N ATOM 280 NH2 ARG X 18 26.497 -3.209 -3.837 1.00 0.00 N ATOM 0 H ARG X 18 23.835 4.449 -4.256 1.00 0.00 H new ATOM 0 HA ARG X 18 23.430 1.803 -5.567 1.00 0.00 H new ATOM 0 HB2 ARG X 18 25.754 3.034 -4.368 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.257 1.669 -3.387 1.00 0.00 H new ATOM 0 HG2 ARG X 18 25.589 1.550 -6.428 1.00 0.00 H new ATOM 0 HG3 ARG X 18 26.823 1.044 -5.292 1.00 0.00 H new ATOM 0 HD2 ARG X 18 24.237 -0.147 -4.589 1.00 0.00 H new ATOM 0 HD3 ARG X 18 24.645 -0.513 -6.254 1.00 0.00 H new ATOM 0 HE ARG X 18 27.021 -1.056 -4.986 1.00 0.00 H new ATOM 0 HH11 ARG X 18 23.662 -1.853 -4.357 1.00 0.00 H new ATOM 0 HH12 ARG X 18 24.037 -3.396 -3.581 1.00 0.00 H new ATOM 0 HH21 ARG X 18 27.492 -3.043 -3.988 1.00 0.00 H new ATOM 0 HH22 ARG X 18 26.187 -4.063 -3.374 1.00 0.00 H new ATOM 294 N ALA X 19 22.126 3.112 -3.078 1.00 0.00 N ATOM 295 CA ALA X 19 21.244 3.013 -1.935 1.00 0.00 C ATOM 296 C ALA X 19 19.801 3.250 -2.362 1.00 0.00 C ATOM 297 O ALA X 19 18.883 2.597 -1.869 1.00 0.00 O ATOM 298 CB ALA X 19 21.660 4.058 -0.906 1.00 0.00 C ATOM 0 H ALA X 19 22.140 4.034 -3.514 1.00 0.00 H new ATOM 0 HA ALA X 19 21.315 2.015 -1.502 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.004 3.995 -0.038 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.689 3.875 -0.597 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.585 5.052 -1.346 1.00 0.00 H new ATOM 304 N GLN X 20 19.609 4.186 -3.289 1.00 0.00 N ATOM 305 CA GLN X 20 18.270 4.492 -3.777 1.00 0.00 C ATOM 306 C GLN X 20 17.732 3.330 -4.602 1.00 0.00 C ATOM 307 O GLN X 20 16.788 2.652 -4.197 1.00 0.00 O ATOM 308 CB GLN X 20 18.299 5.759 -4.634 1.00 0.00 C ATOM 309 CG GLN X 20 16.869 6.258 -4.860 1.00 0.00 C ATOM 310 CD GLN X 20 16.766 6.943 -6.218 1.00 0.00 C ATOM 311 OE1 GLN X 20 17.837 7.439 -6.772 1.00 0.00 O flip ATOM 312 NE2 GLN X 20 15.679 7.027 -6.790 1.00 0.00 N flip ATOM 0 H GLN X 20 20.355 4.739 -3.712 1.00 0.00 H new ATOM 0 HA GLN X 20 17.617 4.654 -2.920 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.891 6.530 -4.141 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.778 5.552 -5.591 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.171 5.422 -4.811 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.589 6.954 -4.070 1.00 0.00 H new ATOM 0 HE21 GLN X 20 14.842 6.638 -6.355 1.00 0.00 H new ATOM 0 HE22 GLN X 20 15.615 7.485 -7.699 1.00 0.00 H new ATOM 321 N ASP X 21 18.348 3.101 -5.756 1.00 0.00 N ATOM 322 CA ASP X 21 17.929 2.013 -6.628 1.00 0.00 C ATOM 323 C ASP X 21 17.839 0.710 -5.840 1.00 0.00 C ATOM 324 O ASP X 21 17.065 -0.184 -6.182 1.00 0.00 O ATOM 325 CB ASP X 21 18.927 1.852 -7.776 1.00 0.00 C ATOM 326 CG ASP X 21 18.187 1.824 -9.110 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.542 0.826 -9.385 1.00 0.00 O ATOM 328 OD2 ASP X 21 18.278 2.800 -9.836 1.00 0.00 O ATOM 0 H ASP X 21 19.133 3.650 -6.107 1.00 0.00 H new ATOM 0 HA ASP X 21 16.946 2.250 -7.035 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.643 2.674 -7.765 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.497 0.932 -7.647 1.00 0.00 H new ATOM 333 N PHE X 22 18.639 0.613 -4.782 1.00 0.00 N ATOM 334 CA PHE X 22 18.651 -0.578 -3.948 1.00 0.00 C ATOM 335 C PHE X 22 17.503 -0.553 -2.942 1.00 0.00 C ATOM 336 O PHE X 22 16.534 -1.297 -3.076 1.00 0.00 O ATOM 337 CB PHE X 22 19.979 -0.671 -3.201 1.00 0.00 C ATOM 338 CG PHE X 22 20.182 -2.095 -2.767 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.398 -3.083 -3.728 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.139 -2.431 -1.411 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.570 -4.410 -3.338 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.314 -3.759 -1.017 1.00 0.00 C ATOM 343 CZ PHE X 22 20.529 -4.752 -1.981 1.00 0.00 C ATOM 0 H PHE X 22 19.285 1.344 -4.485 1.00 0.00 H new ATOM 0 HA PHE X 22 18.528 -1.448 -4.593 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.799 -0.350 -3.844 1.00 0.00 H new ATOM 0 HB3 PHE X 22 19.974 -0.008 -2.336 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.432 -2.819 -4.775 1.00 0.00 H new ATOM 0 HD2 PHE X 22 19.971 -1.664 -0.669 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.735 -5.175 -4.083 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.284 -4.020 0.030 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.663 -5.780 -1.678 1.00 0.00 H new ATOM 353 N VAL X 23 17.619 0.306 -1.934 1.00 0.00 N ATOM 354 CA VAL X 23 16.584 0.409 -0.910 1.00 0.00 C ATOM 355 C VAL X 23 15.220 0.693 -1.535 1.00 0.00 C ATOM 356 O VAL X 23 14.217 0.801 -0.829 1.00 0.00 O ATOM 357 CB VAL X 23 16.934 1.522 0.079 1.00 0.00 C ATOM 358 CG1 VAL X 23 15.827 1.639 1.128 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.257 1.187 0.772 1.00 0.00 C ATOM 0 H VAL X 23 18.411 0.935 -1.804 1.00 0.00 H new ATOM 0 HA VAL X 23 16.533 -0.545 -0.385 1.00 0.00 H new ATOM 0 HB VAL X 23 17.030 2.467 -0.455 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.076 2.432 1.833 1.00 0.00 H new ATOM 0 HG12 VAL X 23 14.883 1.874 0.636 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.732 0.694 1.663 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.509 1.979 1.478 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.159 0.242 1.307 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.047 1.101 0.026 1.00 0.00 H new ATOM 369 N GLN X 24 15.186 0.815 -2.858 1.00 0.00 N ATOM 370 CA GLN X 24 13.942 1.090 -3.560 1.00 0.00 C ATOM 371 C GLN X 24 13.165 -0.201 -3.795 1.00 0.00 C ATOM 372 O GLN X 24 11.935 -0.189 -3.861 1.00 0.00 O ATOM 373 CB GLN X 24 14.252 1.784 -4.893 1.00 0.00 C ATOM 374 CG GLN X 24 13.100 1.591 -5.883 1.00 0.00 C ATOM 375 CD GLN X 24 13.253 0.265 -6.627 1.00 0.00 C ATOM 376 OE1 GLN X 24 14.150 -0.600 -6.235 1.00 0.00 O flip ATOM 377 NE2 GLN X 24 12.534 0.010 -7.593 1.00 0.00 N flip ATOM 0 H GLN X 24 16.003 0.728 -3.462 1.00 0.00 H new ATOM 0 HA GLN X 24 13.324 1.749 -2.950 1.00 0.00 H new ATOM 0 HB2 GLN X 24 14.419 2.848 -4.725 1.00 0.00 H new ATOM 0 HB3 GLN X 24 15.172 1.379 -5.314 1.00 0.00 H new ATOM 0 HG2 GLN X 24 12.149 1.609 -5.352 1.00 0.00 H new ATOM 0 HG3 GLN X 24 13.083 2.415 -6.596 1.00 0.00 H new ATOM 0 HE21 GLN X 24 11.833 0.685 -7.900 1.00 0.00 H new ATOM 0 HE22 GLN X 24 12.639 -0.876 -8.087 1.00 0.00 H new ATOM 386 N TRP X 25 13.878 -1.316 -3.902 1.00 0.00 N ATOM 387 CA TRP X 25 13.220 -2.595 -4.107 1.00 0.00 C ATOM 388 C TRP X 25 13.136 -3.331 -2.788 1.00 0.00 C ATOM 389 O TRP X 25 12.159 -4.025 -2.506 1.00 0.00 O ATOM 390 CB TRP X 25 14.002 -3.454 -5.079 1.00 0.00 C ATOM 391 CG TRP X 25 14.128 -4.797 -4.462 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.269 -5.814 -4.643 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.131 -5.261 -3.533 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.706 -6.902 -3.899 1.00 0.00 N ATOM 395 CE2 TRP X 25 14.861 -6.602 -3.194 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.250 -4.646 -2.972 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.687 -7.307 -2.315 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.079 -5.338 -2.096 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.804 -6.671 -1.764 1.00 0.00 C ATOM 0 H TRP X 25 14.896 -1.359 -3.851 1.00 0.00 H new ATOM 0 HA TRP X 25 12.225 -2.406 -4.511 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.489 -3.516 -6.039 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.985 -3.023 -5.271 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.386 -5.789 -5.264 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.237 -7.807 -3.874 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.475 -3.620 -3.221 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.465 -8.334 -2.063 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 17.940 -4.845 -1.669 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.452 -7.205 -1.085 1.00 0.00 H new ATOM 410 N LEU X 26 14.181 -3.182 -1.986 1.00 0.00 N ATOM 411 CA LEU X 26 14.223 -3.846 -0.701 1.00 0.00 C ATOM 412 C LEU X 26 12.943 -3.554 0.076 1.00 0.00 C ATOM 413 O LEU X 26 12.436 -4.410 0.801 1.00 0.00 O ATOM 414 CB LEU X 26 15.435 -3.374 0.109 1.00 0.00 C ATOM 415 CG LEU X 26 15.595 -4.234 1.378 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.291 -5.564 1.052 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.438 -3.465 2.398 1.00 0.00 C ATOM 0 H LEU X 26 14.999 -2.613 -2.203 1.00 0.00 H new ATOM 0 HA LEU X 26 14.309 -4.920 -0.869 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.337 -3.440 -0.500 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.312 -2.326 0.384 1.00 0.00 H new ATOM 0 HG LEU X 26 14.606 -4.448 1.784 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.393 -6.154 1.963 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.696 -6.118 0.326 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.279 -5.365 0.636 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.556 -4.066 3.299 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.419 -3.252 1.973 1.00 0.00 H new ATOM 0 HD23 LEU X 26 15.940 -2.528 2.649 1.00 0.00 H new ATOM 429 N MET X 27 12.429 -2.334 -0.075 1.00 0.00 N ATOM 430 CA MET X 27 11.214 -1.936 0.627 1.00 0.00 C ATOM 431 C MET X 27 9.986 -2.126 -0.260 1.00 0.00 C ATOM 432 O MET X 27 8.888 -1.686 0.083 1.00 0.00 O ATOM 433 CB MET X 27 11.316 -0.471 1.053 1.00 0.00 C ATOM 434 CG MET X 27 11.264 0.426 -0.186 1.00 0.00 C ATOM 435 SD MET X 27 9.600 1.115 -0.363 1.00 0.00 S ATOM 436 CE MET X 27 10.062 2.584 -1.312 1.00 0.00 C ATOM 0 H MET X 27 12.832 -1.612 -0.672 1.00 0.00 H new ATOM 0 HA MET X 27 11.107 -2.567 1.509 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.500 -0.221 1.731 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.245 -0.303 1.598 1.00 0.00 H new ATOM 0 HG2 MET X 27 11.994 1.230 -0.097 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.528 -0.147 -1.075 1.00 0.00 H new ATOM 0 HE1 MET X 27 9.169 3.168 -1.536 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.756 3.190 -0.729 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.540 2.280 -2.243 1.00 0.00 H new ATOM 446 N ASN X 28 10.177 -2.786 -1.397 1.00 0.00 N ATOM 447 CA ASN X 28 9.074 -3.028 -2.320 1.00 0.00 C ATOM 448 C ASN X 28 8.467 -4.406 -2.079 1.00 0.00 C ATOM 449 O ASN X 28 7.254 -4.587 -2.177 1.00 0.00 O ATOM 450 CB ASN X 28 9.569 -2.931 -3.765 1.00 0.00 C ATOM 451 CG ASN X 28 8.406 -3.138 -4.728 1.00 0.00 C ATOM 452 OD1 ASN X 28 8.020 -4.275 -5.001 1.00 0.00 O ATOM 453 ND2 ASN X 28 7.821 -2.101 -5.263 1.00 0.00 N ATOM 0 H ASN X 28 11.076 -3.160 -1.700 1.00 0.00 H new ATOM 0 HA ASN X 28 8.309 -2.271 -2.148 1.00 0.00 H new ATOM 0 HB2 ASN X 28 10.026 -1.956 -3.937 1.00 0.00 H new ATOM 0 HB3 ASN X 28 10.340 -3.681 -3.946 1.00 0.00 H new ATOM 0 HD21 ASN X 28 7.042 -2.231 -5.909 1.00 0.00 H new ATOM 0 HD22 ASN X 28 8.143 -1.160 -5.035 1.00 0.00 H new ATOM 460 N THR X 29 9.321 -5.376 -1.764 1.00 0.00 N ATOM 461 CA THR X 29 8.858 -6.735 -1.510 1.00 0.00 C ATOM 462 C THR X 29 8.562 -6.932 -0.027 1.00 0.00 C ATOM 463 O THR X 29 9.456 -6.809 0.811 1.00 0.00 O ATOM 464 CB THR X 29 9.920 -7.741 -1.959 1.00 0.00 C ATOM 465 OG1 THR X 29 11.169 -7.402 -1.374 1.00 0.00 O ATOM 466 CG2 THR X 29 10.043 -7.710 -3.484 1.00 0.00 C ATOM 0 H THR X 29 10.329 -5.247 -1.679 1.00 0.00 H new ATOM 0 HA THR X 29 7.941 -6.898 -2.076 1.00 0.00 H new ATOM 0 HB THR X 29 9.630 -8.742 -1.641 1.00 0.00 H new ATOM 0 HG1 THR X 29 11.028 -7.105 -0.451 1.00 0.00 H new ATOM 0 HG21 THR X 29 10.800 -8.427 -3.803 1.00 0.00 H new ATOM 0 HG22 THR X 29 9.084 -7.971 -3.932 1.00 0.00 H new ATOM 0 HG23 THR X 29 10.333 -6.710 -3.805 1.00 0.00 H new HETATM 474 N NH2 X 30 7.350 -7.235 0.351 1.00 0.00 N TER 477 NH2 X 30 HETATM 478 N GGL X 101 32.002 9.101 -12.411 1.00 0.00 N HETATM 479 CA GGL X 101 31.047 8.187 -11.790 1.00 0.00 C HETATM 480 C GGL X 101 31.059 6.838 -12.502 1.00 0.00 C HETATM 481 O GGL X 101 30.303 6.685 -13.448 1.00 0.00 O HETATM 482 CB GGL X 101 29.637 8.782 -11.842 1.00 0.00 C HETATM 483 CG GGL X 101 28.611 7.707 -11.474 1.00 0.00 C HETATM 484 CD GGL X 101 27.420 8.346 -10.768 1.00 0.00 C HETATM 485 OE1 GGL X 101 26.423 8.690 -11.402 1.00 0.00 O HETATM 486 OXT GGL X 101 31.886 6.014 -12.150 1.00 0.00 O HETATM 0 HG3 GGL X 101 28.277 7.188 -12.372 1.00 0.00 H new HETATM 0 HG2 GGL X 101 29.070 6.960 -10.827 1.00 0.00 H new HETATM 0 HB3 GGL X 101 29.561 9.623 -11.153 1.00 0.00 H new HETATM 0 HB2 GGL X 101 29.431 9.169 -12.840 1.00 0.00 H new HETATM 0 HA GGL X 101 31.338 8.041 -10.750 1.00 0.00 H new HETATM 0 H GGL X 101 32.559 8.793 -13.208 1.00 0.00 H new HETATM 493 N GGL X 102 32.255 12.517 -8.700 1.00 0.00 N HETATM 494 CA GGL X 102 32.125 11.675 -9.883 1.00 0.00 C HETATM 495 C GGL X 102 31.983 10.212 -9.467 1.00 0.00 C HETATM 496 O GGL X 102 32.904 9.454 -9.722 1.00 0.00 O HETATM 497 CB GGL X 102 33.365 11.852 -10.776 1.00 0.00 C HETATM 498 CG GGL X 102 33.193 11.193 -12.164 1.00 0.00 C HETATM 499 CD GGL X 102 31.881 10.419 -12.284 1.00 0.00 C HETATM 500 OE1 GGL X 102 30.832 11.015 -12.530 1.00 0.00 O HETATM 501 OXT GGL X 102 30.993 9.892 -8.830 1.00 0.00 O HETATM 0 HG3 GGL X 102 33.229 11.962 -12.935 1.00 0.00 H new HETATM 0 HG2 GGL X 102 34.028 10.517 -12.348 1.00 0.00 H new HETATM 0 HB3 GGL X 102 33.568 12.915 -10.905 1.00 0.00 H new HETATM 0 HB2 GGL X 102 34.233 11.420 -10.277 1.00 0.00 H new HETATM 0 HA GGL X 102 31.236 11.969 -10.441 1.00 0.00 H new HETATM 0 H2 GGL X 102 32.359 13.527 -8.802 1.00 0.00 H new HETATM 508 C1 PLM X 103 31.839 12.098 -7.508 1.00 0.00 C HETATM 509 O2 PLM X 103 30.698 11.684 -7.305 1.00 0.00 O HETATM 510 C2 PLM X 103 32.847 12.203 -6.368 1.00 0.00 C HETATM 511 C3 PLM X 103 33.983 11.201 -6.581 1.00 0.00 C HETATM 512 C4 PLM X 103 33.668 9.907 -5.828 1.00 0.00 C HETATM 513 C5 PLM X 103 34.451 8.750 -6.453 1.00 0.00 C HETATM 514 C6 PLM X 103 34.172 7.464 -5.672 1.00 0.00 C HETATM 515 C7 PLM X 103 34.402 6.256 -6.580 1.00 0.00 C HETATM 516 C8 PLM X 103 33.091 5.879 -7.271 1.00 0.00 C HETATM 517 C9 PLM X 103 33.370 4.843 -8.363 1.00 0.00 C HETATM 518 CA PLM X 103 32.123 3.982 -8.592 1.00 0.00 C HETATM 519 CB PLM X 103 30.967 4.869 -9.069 1.00 0.00 C HETATM 520 CC PLM X 103 29.745 4.001 -9.395 1.00 0.00 C HETATM 521 CD PLM X 103 28.939 3.728 -8.120 1.00 0.00 C HETATM 522 CE PLM X 103 27.776 4.721 -8.025 1.00 0.00 C HETATM 523 CF PLM X 103 26.665 4.316 -9.002 1.00 0.00 C HETATM 524 CG PLM X 103 26.215 5.539 -9.804 1.00 0.00 C HETATM 0 HG3 PLM X 103 25.838 6.302 -9.123 1.00 0.00 H new HETATM 0 HG2 PLM X 103 27.061 5.939 -10.364 1.00 0.00 H new HETATM 0 HG1 PLM X 103 25.426 5.249 -10.498 1.00 0.00 H new HETATM 0 HF2 PLM X 103 27.025 3.539 -9.676 1.00 0.00 H new HETATM 0 HF1 PLM X 103 25.821 3.897 -8.455 1.00 0.00 H new HETATM 0 HE2 PLM X 103 27.387 4.743 -7.007 1.00 0.00 H new HETATM 0 HE1 PLM X 103 28.126 5.728 -8.255 1.00 0.00 H new HETATM 0 HD2 PLM X 103 28.559 2.707 -8.130 1.00 0.00 H new HETATM 0 HD1 PLM X 103 29.582 3.820 -7.245 1.00 0.00 H new HETATM 0 HC2 PLM X 103 29.118 4.504 -10.131 1.00 0.00 H new HETATM 0 HC1 PLM X 103 30.066 3.059 -9.840 1.00 0.00 H new HETATM 0 HB2 PLM X 103 30.713 5.596 -8.298 1.00 0.00 H new HETATM 0 HB1 PLM X 103 31.270 5.433 -9.951 1.00 0.00 H new HETATM 0 HA2 PLM X 103 32.332 3.210 -9.333 1.00 0.00 H new HETATM 0 HA1 PLM X 103 31.847 3.472 -7.669 1.00 0.00 H new HETATM 0 H92 PLM X 103 33.652 5.344 -9.289 1.00 0.00 H new HETATM 0 H91 PLM X 103 34.210 4.212 -8.073 1.00 0.00 H new HETATM 0 H82 PLM X 103 32.387 5.476 -6.543 1.00 0.00 H new HETATM 0 H81 PLM X 103 32.628 6.765 -7.705 1.00 0.00 H new HETATM 0 H72 PLM X 103 35.164 6.487 -7.324 1.00 0.00 H new HETATM 0 H71 PLM X 103 34.772 5.414 -5.995 1.00 0.00 H new HETATM 0 H62 PLM X 103 34.824 7.407 -4.800 1.00 0.00 H new HETATM 0 H61 PLM X 103 33.146 7.465 -5.303 1.00 0.00 H new HETATM 0 H52 PLM X 103 34.163 8.624 -7.497 1.00 0.00 H new HETATM 0 H51 PLM X 103 35.518 8.971 -6.441 1.00 0.00 H new HETATM 0 H42 PLM X 103 33.932 10.012 -4.776 1.00 0.00 H new HETATM 0 H41 PLM X 103 32.598 9.701 -5.869 1.00 0.00 H new HETATM 0 H32 PLM X 103 34.106 10.995 -7.644 1.00 0.00 H new HETATM 0 H31 PLM X 103 34.924 11.621 -6.226 1.00 0.00 H new HETATM 0 H22 PLM X 103 33.248 13.215 -6.318 1.00 0.00 H new HETATM 0 H21 PLM X 103 32.353 12.009 -5.416 1.00 0.00 H new