USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 299 hydrogens (28 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 140:sc= 0.0453 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -143:sc= -0.535 (180deg=-2.6!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -125:sc= -0.0369 (180deg=-0.596) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 139:sc= -1.09 (180deg=-3.72!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -54:sc= 0.0213 USER MOD Single : A 27 HIS : no HD1:sc= -0.0987 X(o=-0.099,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 101 NAG O3 : rot 180:sc= 0 USER MOD Single : A 101 NAG O4 : rot 150:sc=-0.00922 USER MOD Single : A 101 NAG O6 : rot -23:sc= 0.008 USER MOD Single : A 102 NAG O3 : rot 180:sc= 0 USER MOD Single : A 102 NAG O4 : rot 150:sc=-0.00076 USER MOD Single : A 102 NAG O6 : rot -35:sc= 0.0117 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.271 -1.511 -3.475 1.00 0.00 N ATOM 2 CA LYS A 1 2.692 -1.104 -4.811 1.00 0.00 C ATOM 3 C LYS A 1 4.213 -1.040 -4.906 1.00 0.00 C ATOM 4 O LYS A 1 4.918 -0.946 -3.901 1.00 0.00 O ATOM 5 CB LYS A 1 2.090 0.257 -5.165 1.00 0.00 C ATOM 6 CG LYS A 1 0.876 0.168 -6.074 1.00 0.00 C ATOM 7 CD LYS A 1 -0.128 1.268 -5.774 1.00 0.00 C ATOM 8 CE LYS A 1 -1.554 0.738 -5.780 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.454 1.561 -4.925 1.00 0.00 N ATOM 0 H1 LYS A 1 1.438 -0.958 -3.190 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.030 -2.523 -3.480 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.045 -1.343 -2.801 1.00 0.00 H new ATOM 0 HA LYS A 1 2.332 -1.849 -5.521 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.808 0.770 -4.246 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.852 0.867 -5.650 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.194 0.238 -7.114 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.399 -0.804 -5.951 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.093 1.709 -4.802 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.031 2.062 -6.514 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.933 0.727 -6.802 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.560 -0.293 -5.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.139 0.942 -4.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.889 2.068 -4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.963 2.248 -5.517 1.00 0.00 H new ATOM 23 N PRO A 2 4.732 -1.089 -6.141 1.00 0.00 N ATOM 24 CA PRO A 2 6.175 -1.035 -6.396 1.00 0.00 C ATOM 25 C PRO A 2 6.766 0.338 -6.097 1.00 0.00 C ATOM 26 O PRO A 2 6.108 1.191 -5.501 1.00 0.00 O ATOM 27 CB PRO A 2 6.283 -1.349 -7.891 1.00 0.00 C ATOM 28 CG PRO A 2 4.969 -0.937 -8.460 1.00 0.00 C ATOM 29 CD PRO A 2 3.951 -1.200 -7.385 1.00 0.00 C ATOM 0 HA PRO A 2 6.727 -1.727 -5.760 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.104 -0.800 -8.353 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.473 -2.409 -8.060 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.978 0.117 -8.740 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.739 -1.504 -9.362 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.138 -0.474 -7.415 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.501 -2.187 -7.490 1.00 0.00 H new ATOM 37 N ALA A 3 8.010 0.546 -6.514 1.00 0.00 N ATOM 38 CA ALA A 3 8.688 1.817 -6.292 1.00 0.00 C ATOM 39 C ALA A 3 8.436 2.783 -7.444 1.00 0.00 C ATOM 40 O ALA A 3 9.078 3.828 -7.543 1.00 0.00 O ATOM 41 CB ALA A 3 10.182 1.593 -6.106 1.00 0.00 C ATOM 0 H ALA A 3 8.569 -0.150 -7.008 1.00 0.00 H new ATOM 0 HA ALA A 3 8.282 2.263 -5.384 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.676 2.551 -5.941 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.348 0.946 -5.245 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.593 1.122 -6.999 1.00 0.00 H new ATOM 47 N TRP A 4 7.497 2.426 -8.313 1.00 0.00 N ATOM 48 CA TRP A 4 7.160 3.262 -9.460 1.00 0.00 C ATOM 49 C TRP A 4 5.838 3.988 -9.235 1.00 0.00 C ATOM 50 O TRP A 4 5.711 5.175 -9.538 1.00 0.00 O ATOM 51 CB TRP A 4 7.080 2.413 -10.730 1.00 0.00 C ATOM 52 CG TRP A 4 7.797 1.102 -10.614 1.00 0.00 C ATOM 53 CD1 TRP A 4 9.077 0.904 -10.181 1.00 0.00 C ATOM 54 CD2 TRP A 4 7.276 -0.191 -10.938 1.00 0.00 C ATOM 55 NE1 TRP A 4 9.383 -0.435 -10.216 1.00 0.00 N ATOM 56 CE2 TRP A 4 8.295 -1.128 -10.676 1.00 0.00 C ATOM 57 CE3 TRP A 4 6.047 -0.649 -11.421 1.00 0.00 C ATOM 58 CZ2 TRP A 4 8.120 -2.494 -10.883 1.00 0.00 C ATOM 59 CZ3 TRP A 4 5.876 -2.005 -11.626 1.00 0.00 C ATOM 60 CH2 TRP A 4 6.907 -2.915 -11.357 1.00 0.00 C ATOM 0 H TRP A 4 6.956 1.564 -8.245 1.00 0.00 H new ATOM 0 HA TRP A 4 7.947 4.007 -9.578 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.033 2.226 -10.968 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.501 2.977 -11.563 1.00 0.00 H new ATOM 0 HD1 TRP A 4 9.750 1.685 -9.859 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.276 -0.846 -9.944 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.246 0.044 -11.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.914 -3.197 -10.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.931 -2.370 -12.000 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.741 -3.969 -11.527 1.00 0.00 H new ATOM 71 N CYS A 5 4.856 3.268 -8.702 1.00 0.00 N ATOM 72 CA CYS A 5 3.543 3.844 -8.436 1.00 0.00 C ATOM 73 C CYS A 5 3.439 4.315 -6.989 1.00 0.00 C ATOM 74 O CYS A 5 4.436 4.371 -6.270 1.00 0.00 O ATOM 75 CB CYS A 5 2.445 2.820 -8.731 1.00 0.00 C ATOM 76 SG CYS A 5 2.678 1.909 -10.292 1.00 0.00 S ATOM 0 H CYS A 5 4.945 2.285 -8.446 1.00 0.00 H new ATOM 0 HA CYS A 5 3.412 4.706 -9.090 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.399 2.106 -7.909 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.484 3.333 -8.762 1.00 0.00 H new ATOM 81 N TRP A 6 2.225 4.652 -6.569 1.00 0.00 N ATOM 82 CA TRP A 6 1.989 5.118 -5.207 1.00 0.00 C ATOM 83 C TRP A 6 0.558 4.824 -4.770 1.00 0.00 C ATOM 84 O TRP A 6 0.331 4.220 -3.722 1.00 0.00 O ATOM 85 CB TRP A 6 2.269 6.618 -5.104 1.00 0.00 C ATOM 86 CG TRP A 6 3.019 6.999 -3.863 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.338 7.340 -3.775 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.493 7.076 -2.534 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.664 7.624 -2.471 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.549 7.470 -1.690 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.232 6.853 -1.974 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.382 7.644 -0.319 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.067 7.025 -0.613 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.137 7.418 0.202 1.00 0.00 C ATOM 0 H TRP A 6 1.389 4.611 -7.152 1.00 0.00 H new ATOM 0 HA TRP A 6 2.668 4.582 -4.544 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.840 6.934 -5.977 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.323 7.159 -5.129 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.024 7.381 -4.608 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.587 7.904 -2.138 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.401 6.551 -2.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.205 7.947 0.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.097 6.854 -0.170 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.976 7.545 1.262 1.00 0.00 H new ATOM 105 N TYR A 7 -0.403 5.253 -5.581 1.00 0.00 N ATOM 106 CA TYR A 7 -1.812 5.038 -5.276 1.00 0.00 C ATOM 107 C TYR A 7 -2.683 5.319 -6.497 1.00 0.00 C ATOM 108 O TYR A 7 -2.183 5.450 -7.615 1.00 0.00 O ATOM 109 CB TYR A 7 -2.246 5.928 -4.110 1.00 0.00 C ATOM 110 CG TYR A 7 -3.135 5.224 -3.110 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.739 4.033 -2.515 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.372 5.752 -2.759 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.548 3.387 -1.601 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.188 5.113 -1.845 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.772 3.931 -1.269 1.00 0.00 C ATOM 116 OH TYR A 7 -5.580 3.291 -0.358 1.00 0.00 O ATOM 0 H TYR A 7 -0.232 5.751 -6.454 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.940 3.993 -4.993 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.359 6.299 -3.597 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.773 6.797 -4.504 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.781 3.605 -2.772 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.701 6.677 -3.208 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.225 2.461 -1.149 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.146 5.537 -1.583 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.405 3.805 -0.235 1.00 0.00 H new ATOM 126 N THR A 8 -3.990 5.413 -6.275 1.00 0.00 N ATOM 127 CA THR A 8 -4.932 5.679 -7.355 1.00 0.00 C ATOM 128 C THR A 8 -5.318 7.153 -7.398 1.00 0.00 C ATOM 129 O THR A 8 -6.394 7.510 -7.878 1.00 0.00 O ATOM 130 CB THR A 8 -6.208 4.829 -7.209 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.872 3.511 -6.762 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.957 4.746 -8.530 1.00 0.00 C ATOM 0 H THR A 8 -4.421 5.309 -5.356 1.00 0.00 H new ATOM 0 HA THR A 8 -4.431 5.411 -8.285 1.00 0.00 H new ATOM 0 HB THR A 8 -6.853 5.308 -6.473 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.689 2.978 -6.670 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.854 4.141 -8.402 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.238 5.749 -8.852 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.316 4.289 -9.284 1.00 0.00 H new ATOM 140 N LEU A 9 -4.433 8.006 -6.893 1.00 0.00 N ATOM 141 CA LEU A 9 -4.681 9.443 -6.874 1.00 0.00 C ATOM 142 C LEU A 9 -4.721 10.008 -8.290 1.00 0.00 C ATOM 143 O LEU A 9 -5.403 10.997 -8.556 1.00 0.00 O ATOM 144 CB LEU A 9 -3.601 10.156 -6.059 1.00 0.00 C ATOM 145 CG LEU A 9 -3.922 10.394 -4.582 1.00 0.00 C ATOM 146 CD1 LEU A 9 -3.821 9.095 -3.799 1.00 0.00 C ATOM 147 CD2 LEU A 9 -2.990 11.445 -3.997 1.00 0.00 C ATOM 0 H LEU A 9 -3.538 7.727 -6.491 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.651 9.613 -6.408 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.683 9.572 -6.121 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.398 11.120 -6.526 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.945 10.762 -4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.052 9.283 -2.751 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.529 8.371 -4.203 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.809 8.698 -3.882 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.232 11.602 -2.946 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.958 11.105 -4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.111 12.382 -4.541 1.00 0.00 H new ATOM 159 N ALA A 10 -3.987 9.371 -9.197 1.00 0.00 N ATOM 160 CA ALA A 10 -3.942 9.806 -10.587 1.00 0.00 C ATOM 161 C ALA A 10 -3.317 11.192 -10.708 1.00 0.00 C ATOM 162 O ALA A 10 -3.974 12.145 -11.126 1.00 0.00 O ATOM 163 CB ALA A 10 -5.340 9.801 -11.187 1.00 0.00 C ATOM 0 H ALA A 10 -3.415 8.551 -8.993 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.318 9.105 -11.142 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.291 10.128 -12.226 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.751 8.792 -11.143 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.981 10.479 -10.623 1.00 0.00 H new ATOM 169 N MET A 11 -2.045 11.297 -10.338 1.00 0.00 N ATOM 170 CA MET A 11 -1.331 12.567 -10.406 1.00 0.00 C ATOM 171 C MET A 11 -1.244 13.065 -11.845 1.00 0.00 C ATOM 172 O MET A 11 -1.873 14.059 -12.209 1.00 0.00 O ATOM 173 CB MET A 11 0.073 12.420 -9.818 1.00 0.00 C ATOM 174 CG MET A 11 0.093 11.761 -8.448 1.00 0.00 C ATOM 175 SD MET A 11 0.925 10.162 -8.458 1.00 0.00 S ATOM 176 CE MET A 11 0.203 9.396 -7.009 1.00 0.00 C ATOM 0 H MET A 11 -1.487 10.518 -9.988 1.00 0.00 H new ATOM 0 HA MET A 11 -1.886 13.299 -9.820 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.685 11.833 -10.503 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.532 13.406 -9.745 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.592 12.421 -7.739 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.931 11.631 -8.097 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.996 9.075 -6.334 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.439 10.115 -6.499 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.389 8.532 -7.311 1.00 0.00 H new ATOM 186 N CYS A 12 -0.459 12.368 -12.661 1.00 0.00 N ATOM 187 CA CYS A 12 -0.288 12.739 -14.060 1.00 0.00 C ATOM 188 C CYS A 12 -1.639 12.863 -14.759 1.00 0.00 C ATOM 189 O CYS A 12 -2.633 12.289 -14.318 1.00 0.00 O ATOM 190 CB CYS A 12 0.579 11.705 -14.782 1.00 0.00 C ATOM 191 SG CYS A 12 -0.259 10.118 -15.090 1.00 0.00 S ATOM 0 H CYS A 12 0.069 11.543 -12.376 1.00 0.00 H new ATOM 0 HA CYS A 12 0.210 13.708 -14.094 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.906 12.122 -15.735 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.476 11.521 -14.190 1.00 0.00 H new ATOM 196 N GLY A 13 -1.666 13.617 -15.854 1.00 0.00 N ATOM 197 CA GLY A 13 -2.899 13.803 -16.597 1.00 0.00 C ATOM 198 C GLY A 13 -3.665 15.032 -16.151 1.00 0.00 C ATOM 199 O GLY A 13 -4.488 15.563 -16.896 1.00 0.00 O ATOM 0 H GLY A 13 -0.856 14.102 -16.240 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.670 13.887 -17.659 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.529 12.922 -16.475 1.00 0.00 H new ATOM 203 N ALA A 14 -3.395 15.485 -14.931 1.00 0.00 N ATOM 204 CA ALA A 14 -4.065 16.660 -14.387 1.00 0.00 C ATOM 205 C ALA A 14 -3.098 17.832 -14.256 1.00 0.00 C ATOM 206 O ALA A 14 -3.287 18.715 -13.421 1.00 0.00 O ATOM 207 CB ALA A 14 -4.688 16.335 -13.038 1.00 0.00 C ATOM 0 H ALA A 14 -2.717 15.056 -14.301 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.855 16.950 -15.080 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.185 17.221 -12.644 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.417 15.533 -13.157 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.909 16.017 -12.345 1.00 0.00 H new ATOM 213 N GLY A 15 -2.061 17.833 -15.088 1.00 0.00 N ATOM 214 CA GLY A 15 -1.079 18.902 -15.049 1.00 0.00 C ATOM 215 C GLY A 15 0.218 18.473 -14.392 1.00 0.00 C ATOM 216 O GLY A 15 1.271 19.063 -14.637 1.00 0.00 O ATOM 0 H GLY A 15 -1.883 17.113 -15.788 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.874 19.240 -16.065 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.493 19.752 -14.507 1.00 0.00 H new ATOM 220 N TYR A 16 0.143 17.445 -13.554 1.00 0.00 N ATOM 221 CA TYR A 16 1.320 16.940 -12.857 1.00 0.00 C ATOM 222 C TYR A 16 2.441 16.618 -13.841 1.00 0.00 C ATOM 223 O TYR A 16 3.622 16.746 -13.518 1.00 0.00 O ATOM 224 CB TYR A 16 0.963 15.693 -12.047 1.00 0.00 C ATOM 225 CG TYR A 16 0.671 15.979 -10.591 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.593 16.384 -10.182 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.660 15.843 -9.624 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.864 16.647 -8.854 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.398 16.102 -8.293 1.00 0.00 C ATOM 230 CZ TYR A 16 0.134 16.505 -7.913 1.00 0.00 C ATOM 231 OH TYR A 16 -0.132 16.765 -6.588 1.00 0.00 O ATOM 0 H TYR A 16 -0.720 16.945 -13.341 1.00 0.00 H new ATOM 0 HA TYR A 16 1.670 17.718 -12.179 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.092 15.215 -12.496 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.786 14.981 -12.111 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.378 16.495 -10.916 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.651 15.529 -9.919 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.852 16.962 -8.554 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.178 15.990 -7.554 1.00 0.00 H new ATOM 0 HH TYR A 16 0.678 16.616 -6.056 1.00 0.00 H new ATOM 241 N ASP A 17 2.061 16.200 -15.043 1.00 0.00 N ATOM 242 CA ASP A 17 3.032 15.860 -16.077 1.00 0.00 C ATOM 243 C ASP A 17 2.774 16.662 -17.349 1.00 0.00 C ATOM 244 O ASP A 17 1.908 17.536 -17.378 1.00 0.00 O ATOM 245 CB ASP A 17 2.979 14.363 -16.384 1.00 0.00 C ATOM 246 CG ASP A 17 3.348 13.512 -15.184 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.690 13.654 -14.132 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.295 12.706 -15.296 1.00 0.00 O ATOM 0 H ASP A 17 1.087 16.088 -15.326 1.00 0.00 H new ATOM 0 HA ASP A 17 4.025 16.112 -15.705 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.976 14.099 -16.718 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.658 14.140 -17.207 1.00 0.00 H new ATOM 253 N SER A 18 3.533 16.359 -18.397 1.00 0.00 N ATOM 254 CA SER A 18 3.390 17.055 -19.670 1.00 0.00 C ATOM 255 C SER A 18 2.266 16.443 -20.501 1.00 0.00 C ATOM 256 O SER A 18 2.594 15.477 -21.188 1.00 0.00 O ATOM 257 CB SER A 18 4.704 17.005 -20.453 1.00 0.00 C ATOM 258 OG SER A 18 5.662 17.890 -19.900 1.00 0.00 O ATOM 0 H SER A 18 4.253 15.636 -18.390 1.00 0.00 H new ATOM 0 HA SER A 18 3.139 18.095 -19.461 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.097 15.988 -20.445 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.520 17.268 -21.495 1.00 0.00 H new ATOM 263 N GLY A 19 1.131 16.450 -19.783 1.00 0.00 N ATOM 264 CA GLY A 19 0.215 15.324 -19.819 1.00 0.00 C ATOM 265 C GLY A 19 0.869 14.062 -20.346 1.00 0.00 C ATOM 266 O GLY A 19 0.662 13.682 -21.499 1.00 0.00 O ATOM 0 H GLY A 19 0.838 17.219 -19.180 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.168 15.139 -18.816 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.641 15.575 -20.446 1.00 0.00 H new ATOM 270 N THR A 20 1.661 13.410 -19.501 1.00 0.00 N ATOM 271 CA THR A 20 2.349 12.185 -19.889 1.00 0.00 C ATOM 272 C THR A 20 2.581 11.280 -18.685 1.00 0.00 C ATOM 273 O THR A 20 2.933 11.748 -17.602 1.00 0.00 O ATOM 274 CB THR A 20 3.703 12.489 -20.557 1.00 0.00 C ATOM 275 OG1 THR A 20 4.212 11.310 -21.191 1.00 0.00 O ATOM 276 CG2 THR A 20 4.709 12.996 -19.535 1.00 0.00 C ATOM 0 H THR A 20 1.842 13.710 -18.543 1.00 0.00 H new ATOM 0 HA THR A 20 1.705 11.674 -20.605 1.00 0.00 H new ATOM 0 HB THR A 20 3.547 13.265 -21.306 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.072 11.512 -21.615 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.657 13.204 -20.030 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.332 13.910 -19.075 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.860 12.238 -18.766 1.00 0.00 H new ATOM 284 N CYS A 21 2.382 9.980 -18.881 1.00 0.00 N ATOM 285 CA CYS A 21 2.570 9.008 -17.811 1.00 0.00 C ATOM 286 C CYS A 21 3.429 7.838 -18.283 1.00 0.00 C ATOM 287 O CYS A 21 3.931 7.838 -19.407 1.00 0.00 O ATOM 288 CB CYS A 21 1.216 8.494 -17.317 1.00 0.00 C ATOM 289 SG CYS A 21 -0.020 9.803 -17.041 1.00 0.00 S ATOM 0 H CYS A 21 2.091 9.576 -19.771 1.00 0.00 H new ATOM 0 HA CYS A 21 3.085 9.505 -16.989 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.822 7.784 -18.044 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.365 7.947 -16.386 1.00 0.00 H new ATOM 294 N ASP A 22 3.592 6.844 -17.418 1.00 0.00 N ATOM 295 CA ASP A 22 4.388 5.667 -17.746 1.00 0.00 C ATOM 296 C ASP A 22 3.900 4.447 -16.972 1.00 0.00 C ATOM 297 O ASP A 22 3.230 3.575 -17.526 1.00 0.00 O ATOM 298 CB ASP A 22 5.865 5.923 -17.440 1.00 0.00 C ATOM 299 CG ASP A 22 6.692 6.110 -18.697 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.735 7.245 -19.215 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.296 5.121 -19.163 1.00 0.00 O ATOM 0 H ASP A 22 3.183 6.829 -16.484 1.00 0.00 H new ATOM 0 HA ASP A 22 4.274 5.468 -18.812 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.955 6.811 -16.814 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.265 5.087 -16.867 1.00 0.00 H new ATOM 306 N TYR A 23 4.239 4.392 -15.689 1.00 0.00 N ATOM 307 CA TYR A 23 3.838 3.277 -14.839 1.00 0.00 C ATOM 308 C TYR A 23 2.321 3.229 -14.683 1.00 0.00 C ATOM 309 O TYR A 23 1.747 2.173 -14.419 1.00 0.00 O ATOM 310 CB TYR A 23 4.500 3.392 -13.465 1.00 0.00 C ATOM 311 CG TYR A 23 5.969 3.744 -13.528 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.872 2.921 -14.189 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.453 4.898 -12.925 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.216 3.238 -14.248 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.795 5.224 -12.981 1.00 0.00 C ATOM 316 CZ TYR A 23 8.672 4.391 -13.643 1.00 0.00 C ATOM 317 OH TYR A 23 10.009 4.711 -13.700 1.00 0.00 O ATOM 0 H TYR A 23 4.791 5.107 -15.214 1.00 0.00 H new ATOM 0 HA TYR A 23 4.165 2.353 -15.316 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.978 4.151 -12.882 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.384 2.447 -12.935 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.518 2.018 -14.665 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.769 5.551 -12.404 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.905 2.587 -14.765 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.155 6.126 -12.509 1.00 0.00 H new ATOM 0 HH TYR A 23 10.164 5.554 -13.226 1.00 0.00 H new ATOM 327 N MET A 24 1.679 4.381 -14.850 1.00 0.00 N ATOM 328 CA MET A 24 0.228 4.470 -14.730 1.00 0.00 C ATOM 329 C MET A 24 -0.459 3.624 -15.797 1.00 0.00 C ATOM 330 O MET A 24 -1.423 2.913 -15.513 1.00 0.00 O ATOM 331 CB MET A 24 -0.225 5.927 -14.847 1.00 0.00 C ATOM 332 CG MET A 24 0.083 6.761 -13.614 1.00 0.00 C ATOM 333 SD MET A 24 1.733 7.487 -13.662 1.00 0.00 S ATOM 334 CE MET A 24 2.625 6.374 -12.578 1.00 0.00 C ATOM 0 H MET A 24 2.140 5.264 -15.068 1.00 0.00 H new ATOM 0 HA MET A 24 -0.055 4.086 -13.750 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.258 6.381 -15.712 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.299 5.951 -15.033 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.657 7.556 -13.524 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.009 6.137 -12.725 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.610 6.170 -12.997 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.737 6.834 -11.596 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.072 5.440 -12.480 1.00 0.00 H new ATOM 344 N TYR A 25 0.043 3.706 -17.024 1.00 0.00 N ATOM 345 CA TYR A 25 -0.525 2.949 -18.134 1.00 0.00 C ATOM 346 C TYR A 25 -0.308 1.452 -17.940 1.00 0.00 C ATOM 347 O TYR A 25 -0.881 0.632 -18.657 1.00 0.00 O ATOM 348 CB TYR A 25 0.098 3.399 -19.456 1.00 0.00 C ATOM 349 CG TYR A 25 -0.484 4.687 -19.993 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.485 5.845 -19.227 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.034 4.745 -21.268 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.016 7.024 -19.713 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.567 5.919 -21.764 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.556 7.056 -20.982 1.00 0.00 C ATOM 355 OH TYR A 25 -2.086 8.228 -21.471 1.00 0.00 O ATOM 0 H TYR A 25 0.842 4.289 -17.275 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.598 3.141 -18.161 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.172 3.525 -19.317 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.037 2.612 -20.198 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.063 5.824 -18.233 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.045 3.857 -21.882 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.008 7.915 -19.103 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.990 5.947 -22.757 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.424 8.080 -22.379 1.00 0.00 H new ATOM 365 N SER A 26 0.524 1.103 -16.964 1.00 0.00 N ATOM 366 CA SER A 26 0.820 -0.296 -16.675 1.00 0.00 C ATOM 367 C SER A 26 -0.216 -0.886 -15.724 1.00 0.00 C ATOM 368 O SER A 26 0.089 -1.778 -14.932 1.00 0.00 O ATOM 369 CB SER A 26 2.219 -0.429 -16.071 1.00 0.00 C ATOM 370 OG SER A 26 2.738 -1.733 -16.266 1.00 0.00 O ATOM 0 H SER A 26 1.005 1.769 -16.360 1.00 0.00 H new ATOM 0 HA SER A 26 0.783 -0.851 -17.613 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.886 0.303 -16.527 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.181 -0.205 -15.005 1.00 0.00 H new ATOM 0 HG SER A 26 2.105 -2.393 -15.913 1.00 0.00 H new ATOM 376 N HIS A 27 -1.442 -0.380 -15.807 1.00 0.00 N ATOM 377 CA HIS A 27 -2.525 -0.857 -14.954 1.00 0.00 C ATOM 378 C HIS A 27 -2.142 -0.754 -13.481 1.00 0.00 C ATOM 379 O HIS A 27 -2.225 -1.732 -12.737 1.00 0.00 O ATOM 380 CB HIS A 27 -2.878 -2.303 -15.301 1.00 0.00 C ATOM 381 CG HIS A 27 -4.318 -2.641 -15.067 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.724 -3.751 -14.356 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.451 -2.008 -15.452 1.00 0.00 C ATOM 384 CE1 HIS A 27 -6.044 -3.786 -14.315 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.509 -2.739 -14.973 1.00 0.00 N ATOM 0 H HIS A 27 -1.711 0.360 -16.456 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.397 -0.227 -15.130 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.636 -2.486 -16.348 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.255 -2.973 -14.708 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.511 -1.097 -16.029 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.641 -4.542 -13.827 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.495 -2.511 -15.104 1.00 0.00 H new ATOM 393 N CYS A 28 -1.720 0.436 -13.066 1.00 0.00 N ATOM 394 CA CYS A 28 -1.322 0.667 -11.682 1.00 0.00 C ATOM 395 C CYS A 28 -2.249 1.676 -11.011 1.00 0.00 C ATOM 396 O CYS A 28 -2.316 1.753 -9.784 1.00 0.00 O ATOM 397 CB CYS A 28 0.123 1.167 -11.622 1.00 0.00 C ATOM 398 SG CYS A 28 1.052 0.584 -10.168 1.00 0.00 S ATOM 0 H CYS A 28 -1.645 1.256 -13.669 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.395 -0.279 -11.146 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.644 0.848 -12.525 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.119 2.257 -11.624 1.00 0.00 H new ATOM 403 N PHE A 29 -2.964 2.446 -11.824 1.00 0.00 N ATOM 404 CA PHE A 29 -3.888 3.451 -11.309 1.00 0.00 C ATOM 405 C PHE A 29 -5.321 3.140 -11.733 1.00 0.00 C ATOM 406 O PHE A 29 -6.277 3.557 -11.080 1.00 0.00 O ATOM 407 CB PHE A 29 -3.488 4.843 -11.803 1.00 0.00 C ATOM 408 CG PHE A 29 -2.352 5.449 -11.031 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.146 4.778 -10.905 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.488 6.691 -10.431 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.099 5.333 -10.194 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.445 7.251 -9.720 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.248 6.572 -9.602 1.00 0.00 C ATOM 0 H PHE A 29 -2.922 2.394 -12.842 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.838 3.431 -10.220 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.209 4.780 -12.855 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.352 5.504 -11.741 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.023 3.810 -11.368 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.421 7.227 -10.521 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.835 4.798 -10.101 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.565 8.219 -9.257 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.570 7.009 -9.048 1.00 0.00 H new ATOM 423 N GLY A 30 -5.460 2.406 -12.832 1.00 0.00 N ATOM 424 CA GLY A 30 -6.778 2.052 -13.326 1.00 0.00 C ATOM 425 C GLY A 30 -7.358 3.112 -14.242 1.00 0.00 C ATOM 426 O GLY A 30 -8.577 3.252 -14.348 1.00 0.00 O ATOM 0 H GLY A 30 -4.684 2.050 -13.389 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.719 1.105 -13.863 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.450 1.899 -12.482 1.00 0.00 H new ATOM 430 N VAL A 31 -6.483 3.863 -14.904 1.00 0.00 N ATOM 431 CA VAL A 31 -6.915 4.916 -15.815 1.00 0.00 C ATOM 432 C VAL A 31 -6.816 4.462 -17.267 1.00 0.00 C ATOM 433 O VAL A 31 -7.627 4.850 -18.107 1.00 0.00 O ATOM 434 CB VAL A 31 -6.077 6.195 -15.630 1.00 0.00 C ATOM 435 CG1 VAL A 31 -6.231 6.735 -14.217 1.00 0.00 C ATOM 436 CG2 VAL A 31 -4.615 5.925 -15.951 1.00 0.00 C ATOM 0 H VAL A 31 -5.471 3.761 -14.826 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.956 5.134 -15.577 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.443 6.952 -16.324 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.632 7.639 -14.105 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -7.279 6.969 -14.029 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.893 5.985 -13.502 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.038 6.840 -15.815 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.233 5.152 -15.284 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.525 5.590 -16.984 1.00 0.00 H new ATOM 446 N LYS A 32 -5.816 3.635 -17.555 1.00 0.00 N ATOM 447 CA LYS A 32 -5.611 3.125 -18.906 1.00 0.00 C ATOM 448 C LYS A 32 -6.826 2.334 -19.379 1.00 0.00 C ATOM 449 O LYS A 32 -7.534 1.724 -18.577 1.00 0.00 O ATOM 450 CB LYS A 32 -4.362 2.241 -18.954 1.00 0.00 C ATOM 451 CG LYS A 32 -3.769 2.102 -20.345 1.00 0.00 C ATOM 452 CD LYS A 32 -4.165 0.785 -20.992 1.00 0.00 C ATOM 453 CE LYS A 32 -3.530 -0.399 -20.279 1.00 0.00 C ATOM 454 NZ LYS A 32 -3.606 -1.643 -21.094 1.00 0.00 N ATOM 0 H LYS A 32 -5.135 3.304 -16.871 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.473 3.976 -19.573 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.607 2.656 -18.286 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.613 1.251 -18.575 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.105 2.930 -20.969 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.683 2.167 -20.286 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.250 0.682 -20.975 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.861 0.787 -22.039 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.487 -0.173 -20.058 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.031 -0.559 -19.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.163 -2.427 -20.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.602 -1.873 -21.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.106 -1.499 -21.995 1.00 0.00 H new ATOM 468 N HIS A 33 -7.061 2.346 -20.688 1.00 0.00 N ATOM 469 CA HIS A 33 -8.190 1.628 -21.268 1.00 0.00 C ATOM 470 C HIS A 33 -7.749 0.273 -21.813 1.00 0.00 C ATOM 471 O HIS A 33 -6.908 0.197 -22.709 1.00 0.00 O ATOM 472 CB HIS A 33 -8.829 2.456 -22.383 1.00 0.00 C ATOM 473 CG HIS A 33 -9.749 3.526 -21.882 1.00 0.00 C ATOM 474 ND1 HIS A 33 -9.376 4.849 -21.774 1.00 0.00 N ATOM 475 CD2 HIS A 33 -11.034 3.464 -21.461 1.00 0.00 C ATOM 476 CE1 HIS A 33 -10.390 5.554 -21.306 1.00 0.00 C ATOM 477 NE2 HIS A 33 -11.409 4.737 -21.108 1.00 0.00 N ATOM 0 H HIS A 33 -6.485 2.845 -21.366 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.926 1.462 -20.482 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -8.041 2.916 -22.980 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.384 1.792 -23.045 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -11.650 2.578 -21.412 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -10.387 6.617 -21.117 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -12.325 5.008 -20.751 1.00 0.00 H new ATOM 485 N SER A 34 -8.322 -0.795 -21.266 1.00 0.00 N ATOM 486 CA SER A 34 -7.985 -2.147 -21.694 1.00 0.00 C ATOM 487 C SER A 34 -8.172 -2.303 -23.200 1.00 0.00 C ATOM 488 O SER A 34 -8.834 -1.487 -23.842 1.00 0.00 O ATOM 489 CB SER A 34 -8.848 -3.170 -20.953 1.00 0.00 C ATOM 490 OG SER A 34 -8.372 -3.380 -19.635 1.00 0.00 O ATOM 0 H SER A 34 -9.022 -0.749 -20.525 1.00 0.00 H new ATOM 0 HA SER A 34 -6.937 -2.326 -21.455 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.881 -2.823 -20.919 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.847 -4.114 -21.498 1.00 0.00 H new ATOM 0 HG SER A 34 -8.942 -4.037 -19.182 1.00 0.00 H new ATOM 496 N SER A 35 -7.584 -3.356 -23.757 1.00 0.00 N ATOM 497 CA SER A 35 -7.682 -3.618 -25.189 1.00 0.00 C ATOM 498 C SER A 35 -9.112 -3.981 -25.578 1.00 0.00 C ATOM 499 O SER A 35 -9.634 -3.501 -26.583 1.00 0.00 O ATOM 500 CB SER A 35 -6.730 -4.748 -25.588 1.00 0.00 C ATOM 501 OG SER A 35 -6.763 -4.971 -26.987 1.00 0.00 O ATOM 0 H SER A 35 -7.035 -4.042 -23.239 1.00 0.00 H new ATOM 0 HA SER A 35 -7.399 -2.709 -25.720 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.715 -4.498 -25.280 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.006 -5.663 -25.064 1.00 0.00 H new ATOM 0 HG SER A 35 -6.146 -5.696 -27.217 1.00 0.00 H new ATOM 507 N GLY A 36 -9.740 -4.833 -24.773 1.00 0.00 N ATOM 508 CA GLY A 36 -11.103 -5.246 -25.049 1.00 0.00 C ATOM 509 C GLY A 36 -11.435 -6.593 -24.439 1.00 0.00 C ATOM 510 O GLY A 36 -12.564 -6.826 -24.008 1.00 0.00 O ATOM 0 H GLY A 36 -9.329 -5.244 -23.935 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.792 -4.495 -24.662 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.254 -5.292 -26.127 1.00 0.00 H new ATOM 514 N GLY A 37 -10.450 -7.485 -24.404 1.00 0.00 N ATOM 515 CA GLY A 37 -10.664 -8.805 -23.841 1.00 0.00 C ATOM 516 C GLY A 37 -10.071 -8.948 -22.454 1.00 0.00 C ATOM 517 O GLY A 37 -9.630 -7.968 -21.856 1.00 0.00 O ATOM 0 H GLY A 37 -9.507 -7.317 -24.756 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.734 -9.009 -23.798 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.223 -9.553 -24.500 1.00 0.00 H new ATOM 521 N GLY A 38 -10.061 -10.174 -21.939 1.00 0.00 N ATOM 522 CA GLY A 38 -9.517 -10.419 -20.616 1.00 0.00 C ATOM 523 C GLY A 38 -10.132 -9.520 -19.561 1.00 0.00 C ATOM 524 O GLY A 38 -9.426 -8.782 -18.876 1.00 0.00 O ATOM 0 H GLY A 38 -10.420 -11.002 -22.415 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.686 -11.461 -20.344 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.438 -10.265 -20.636 1.00 0.00 H new ATOM 528 N GLY A 39 -11.454 -9.581 -19.431 1.00 0.00 N ATOM 529 CA GLY A 39 -12.142 -8.760 -18.451 1.00 0.00 C ATOM 530 C GLY A 39 -13.371 -8.083 -19.023 1.00 0.00 C ATOM 531 O GLY A 39 -13.337 -6.898 -19.357 1.00 0.00 O ATOM 0 H GLY A 39 -12.061 -10.184 -19.987 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -12.434 -9.380 -17.603 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.457 -8.002 -18.071 1.00 0.00 H new ATOM 535 N SER A 40 -14.460 -8.836 -19.138 1.00 0.00 N ATOM 536 CA SER A 40 -15.705 -8.302 -19.679 1.00 0.00 C ATOM 537 C SER A 40 -16.723 -8.066 -18.568 1.00 0.00 C ATOM 538 O SER A 40 -17.779 -8.699 -18.534 1.00 0.00 O ATOM 539 CB SER A 40 -16.284 -9.259 -20.723 1.00 0.00 C ATOM 540 OG SER A 40 -17.401 -8.684 -21.378 1.00 0.00 O ATOM 0 H SER A 40 -14.506 -9.817 -18.864 1.00 0.00 H new ATOM 0 HA SER A 40 -15.485 -7.346 -20.155 1.00 0.00 H new ATOM 0 HB2 SER A 40 -15.517 -9.509 -21.456 1.00 0.00 H new ATOM 0 HB3 SER A 40 -16.581 -10.191 -20.242 1.00 0.00 H new ATOM 0 HG SER A 40 -17.752 -9.315 -22.041 1.00 0.00 H new ATOM 546 N TYR A 41 -16.398 -7.152 -17.661 1.00 0.00 N ATOM 547 CA TYR A 41 -17.283 -6.833 -16.546 1.00 0.00 C ATOM 548 C TYR A 41 -18.427 -5.931 -16.999 1.00 0.00 C ATOM 549 O TYR A 41 -18.333 -5.257 -18.025 1.00 0.00 O ATOM 550 CB TYR A 41 -16.497 -6.154 -15.423 1.00 0.00 C ATOM 551 CG TYR A 41 -17.071 -6.404 -14.046 1.00 0.00 C ATOM 552 CD1 TYR A 41 -16.659 -7.493 -13.288 1.00 0.00 C ATOM 553 CD2 TYR A 41 -18.025 -5.552 -13.505 1.00 0.00 C ATOM 554 CE1 TYR A 41 -17.181 -7.726 -12.030 1.00 0.00 C ATOM 555 CE2 TYR A 41 -18.551 -5.776 -12.247 1.00 0.00 C ATOM 556 CZ TYR A 41 -18.126 -6.864 -11.514 1.00 0.00 C ATOM 557 OH TYR A 41 -18.649 -7.092 -10.261 1.00 0.00 O ATOM 0 H TYR A 41 -15.529 -6.619 -17.675 1.00 0.00 H new ATOM 0 HA TYR A 41 -17.706 -7.765 -16.172 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -15.466 -6.507 -15.447 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -16.471 -5.080 -15.607 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -15.918 -8.169 -13.689 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -18.361 -4.700 -14.077 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -16.851 -8.578 -11.454 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -19.291 -5.103 -11.840 1.00 0.00 H new ATOM 0 HH TYR A 41 -19.301 -6.392 -10.046 1.00 0.00 H new ATOM 567 N HIS A 42 -19.508 -5.924 -16.226 1.00 0.00 N ATOM 568 CA HIS A 42 -20.671 -5.104 -16.545 1.00 0.00 C ATOM 569 C HIS A 42 -20.614 -3.769 -15.809 1.00 0.00 C ATOM 570 O HIS A 42 -21.632 -3.268 -15.331 1.00 0.00 O ATOM 571 CB HIS A 42 -21.958 -5.845 -16.182 1.00 0.00 C ATOM 572 CG HIS A 42 -22.362 -6.875 -17.192 1.00 0.00 C ATOM 573 ND1 HIS A 42 -23.678 -7.182 -17.469 1.00 0.00 N ATOM 574 CD2 HIS A 42 -21.615 -7.668 -17.995 1.00 0.00 C ATOM 575 CE1 HIS A 42 -23.722 -8.121 -18.397 1.00 0.00 C ATOM 576 NE2 HIS A 42 -22.484 -8.433 -18.734 1.00 0.00 N ATOM 0 H HIS A 42 -19.603 -6.477 -15.374 1.00 0.00 H new ATOM 0 HA HIS A 42 -20.663 -4.908 -17.617 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -21.828 -6.329 -15.214 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -22.765 -5.121 -16.071 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -20.536 -7.694 -18.045 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -24.619 -8.559 -18.810 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -22.216 -9.129 -19.430 1.00 0.00 H new ATOM 584 N CYS A 43 -19.417 -3.199 -15.721 1.00 0.00 N ATOM 585 CA CYS A 43 -19.225 -1.923 -15.042 1.00 0.00 C ATOM 586 C CYS A 43 -18.860 -0.826 -16.039 1.00 0.00 C ATOM 587 O CYS A 43 -18.269 -1.126 -17.075 1.00 0.00 O ATOM 588 CB CYS A 43 -18.132 -2.046 -13.979 1.00 0.00 C ATOM 589 SG CYS A 43 -17.871 -0.530 -13.002 1.00 0.00 S ATOM 0 H CYS A 43 -18.565 -3.601 -16.112 1.00 0.00 H new ATOM 0 HA CYS A 43 -20.163 -1.652 -14.558 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -18.388 -2.862 -13.303 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -17.195 -2.317 -14.466 1.00 0.00 H new TER 594 CYS A 43 HETATM 595 C1 NAG A 101 6.325 19.072 -20.257 1.00 0.00 C HETATM 596 C2 NAG A 101 6.708 20.052 -19.146 1.00 0.00 C HETATM 597 C3 NAG A 101 7.261 21.334 -19.777 1.00 0.00 C HETATM 598 C4 NAG A 101 8.395 20.957 -20.738 1.00 0.00 C HETATM 599 C5 NAG A 101 7.884 19.909 -21.728 1.00 0.00 C HETATM 600 C6 NAG A 101 9.001 19.552 -22.711 1.00 0.00 C HETATM 601 C7 NAG A 101 5.220 19.626 -17.265 1.00 0.00 C HETATM 602 C8 NAG A 101 4.003 19.955 -16.440 1.00 0.00 C HETATM 603 N2 NAG A 101 5.526 20.372 -18.345 1.00 0.00 N HETATM 604 O3 NAG A 101 7.764 22.200 -18.759 1.00 0.00 O HETATM 605 O4 NAG A 101 8.826 22.117 -21.451 1.00 0.00 O HETATM 606 O5 NAG A 101 7.478 18.737 -21.024 1.00 0.00 O HETATM 607 O6 NAG A 101 8.524 18.577 -23.640 1.00 0.00 O HETATM 608 O7 NAG A 101 5.925 18.689 -16.957 1.00 0.00 O HETATM 0 HO6 NAG A 101 7.765 18.096 -23.249 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.777 22.031 -21.672 1.00 0.00 H new HETATM 0 HO3 NAG A 101 8.117 23.017 -19.169 1.00 0.00 H new HETATM 0 HN2 NAG A 101 4.933 21.160 -18.604 1.00 0.00 H new HETATM 0 H83 NAG A 101 4.095 20.966 -16.043 1.00 0.00 H new HETATM 0 H82 NAG A 101 3.112 19.890 -17.064 1.00 0.00 H new HETATM 0 H81 NAG A 101 3.920 19.247 -15.615 1.00 0.00 H new HETATM 0 H62 NAG A 101 9.332 20.445 -23.242 1.00 0.00 H new HETATM 0 H61 NAG A 101 9.865 19.164 -22.171 1.00 0.00 H new HETATM 0 H5 NAG A 101 7.031 20.314 -22.273 1.00 0.00 H new HETATM 0 H4 NAG A 101 9.234 20.552 -20.173 1.00 0.00 H new HETATM 0 H3 NAG A 101 6.468 21.851 -20.317 1.00 0.00 H new HETATM 0 H2 NAG A 101 7.465 19.601 -18.505 1.00 0.00 H new HETATM 623 C1 NAG A 102 -16.666 0.365 -11.699 1.00 0.00 C HETATM 624 C2 NAG A 102 -15.983 0.777 -10.395 1.00 0.00 C HETATM 625 C3 NAG A 102 -15.288 2.128 -10.597 1.00 0.00 C HETATM 626 C4 NAG A 102 -14.365 2.026 -11.816 1.00 0.00 C HETATM 627 C5 NAG A 102 -15.171 1.519 -13.014 1.00 0.00 C HETATM 628 C6 NAG A 102 -14.263 1.446 -14.243 1.00 0.00 C HETATM 629 C7 NAG A 102 -17.285 -0.172 -8.567 1.00 0.00 C HETATM 630 C8 NAG A 102 -18.315 -0.050 -7.474 1.00 0.00 C HETATM 631 N2 NAG A 102 -16.983 0.896 -9.332 1.00 0.00 N HETATM 632 O3 NAG A 102 -14.519 2.458 -9.440 1.00 0.00 O HETATM 633 O4 NAG A 102 -13.821 3.312 -12.117 1.00 0.00 O HETATM 634 O5 NAG A 102 -15.693 0.223 -12.731 1.00 0.00 O HETATM 635 O6 NAG A 102 -15.015 0.978 -15.364 1.00 0.00 O HETATM 636 O7 NAG A 102 -16.728 -1.231 -8.759 1.00 0.00 O HETATM 0 HO6 NAG A 102 -15.679 0.323 -15.062 1.00 0.00 H new HETATM 0 HO4 NAG A 102 -12.935 3.206 -12.521 1.00 0.00 H new HETATM 0 HO3 NAG A 102 -14.076 3.322 -9.577 1.00 0.00 H new HETATM 0 HN2 NAG A 102 -17.451 1.788 -9.170 1.00 0.00 H new HETATM 0 H83 NAG A 102 -17.996 0.705 -6.756 1.00 0.00 H new HETATM 0 H82 NAG A 102 -19.272 0.242 -7.907 1.00 0.00 H new HETATM 0 H81 NAG A 102 -18.423 -1.009 -6.968 1.00 0.00 H new HETATM 0 H62 NAG A 102 -13.844 2.429 -14.458 1.00 0.00 H new HETATM 0 H61 NAG A 102 -13.424 0.777 -14.049 1.00 0.00 H new HETATM 0 H5 NAG A 102 -15.996 2.204 -13.209 1.00 0.00 H new HETATM 0 H4 NAG A 102 -13.551 1.334 -11.600 1.00 0.00 H new HETATM 0 H3 NAG A 102 -16.034 2.906 -10.756 1.00 0.00 H new HETATM 0 H2 NAG A 102 -15.248 0.023 -10.113 1.00 0.00 H new