USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=20 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+ -102:sc= 0.0512 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -167:sc= -0.323 (180deg=-0.954) 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 180:sc= 0 (180deg=0) 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 152:sc= -0.724 (180deg=-2.85!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -51:sc= 0.0847 USER MOD Single : A 27 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.0075) 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=-0.12) 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= -0.0219 X(o=-0.022,f=-0.0064) USER MOD Single : A 101 NAG O3 : rot 180:sc= 0 USER MOD Single : A 101 NAG O4 : rot 150:sc= -0.0211 USER MOD Single : A 101 NAG O6 : rot -28:sc= 0.00687 USER MOD Single : A 102 NAG O3 : rot 180:sc= 0 USER MOD Single : A 102 NAG O4 : rot 150:sc= -0.0194 USER MOD Single : A 102 NAG O6 : rot -31:sc= 0.00883 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.354 -1.636 -3.337 1.00 0.00 N ATOM 2 CA LYS A 1 2.737 -1.209 -4.678 1.00 0.00 C ATOM 3 C LYS A 1 4.255 -1.153 -4.818 1.00 0.00 C ATOM 4 O LYS A 1 4.991 -1.082 -3.833 1.00 0.00 O ATOM 5 CB LYS A 1 2.135 0.163 -4.989 1.00 0.00 C ATOM 6 CG LYS A 1 0.716 0.097 -5.526 1.00 0.00 C ATOM 7 CD LYS A 1 0.351 1.354 -6.297 1.00 0.00 C ATOM 8 CE LYS A 1 -1.142 1.636 -6.230 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.576 2.581 -7.295 1.00 0.00 N ATOM 0 H1 LYS A 1 2.073 -2.637 -3.358 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.160 -1.516 -2.691 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.555 -1.060 -3.004 1.00 0.00 H new ATOM 0 HA LYS A 1 2.351 -1.939 -5.389 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.144 0.768 -4.082 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.767 0.671 -5.717 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.612 -0.772 -6.176 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.019 -0.038 -4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.901 2.203 -5.892 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.655 1.245 -7.338 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.693 0.701 -6.328 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.390 2.051 -5.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.538 2.919 -7.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.924 3.391 -7.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.570 2.095 -8.214 1.00 0.00 H new ATOM 23 N PRO A 2 4.736 -1.184 -6.069 1.00 0.00 N ATOM 24 CA PRO A 2 6.171 -1.136 -6.367 1.00 0.00 C ATOM 25 C PRO A 2 6.781 0.228 -6.062 1.00 0.00 C ATOM 26 O PRO A 2 6.144 1.078 -5.440 1.00 0.00 O ATOM 27 CB PRO A 2 6.231 -1.424 -7.869 1.00 0.00 C ATOM 28 CG PRO A 2 4.904 -0.994 -8.391 1.00 0.00 C ATOM 29 CD PRO A 2 3.917 -1.268 -7.290 1.00 0.00 C ATOM 0 HA PRO A 2 6.737 -1.843 -5.760 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.041 -0.872 -8.346 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.408 -2.482 -8.062 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.912 0.064 -8.653 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.643 -1.545 -9.295 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.109 -0.536 -7.283 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.457 -2.250 -7.398 1.00 0.00 H new ATOM 37 N ALA A 3 8.018 0.430 -6.504 1.00 0.00 N ATOM 38 CA ALA A 3 8.713 1.692 -6.280 1.00 0.00 C ATOM 39 C ALA A 3 8.444 2.675 -7.413 1.00 0.00 C ATOM 40 O ALA A 3 9.087 3.721 -7.506 1.00 0.00 O ATOM 41 CB ALA A 3 10.208 1.452 -6.130 1.00 0.00 C ATOM 0 H ALA A 3 8.559 -0.264 -7.019 1.00 0.00 H new ATOM 0 HA ALA A 3 8.332 2.129 -5.357 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.714 2.403 -5.963 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.387 0.792 -5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.595 0.989 -7.038 1.00 0.00 H new ATOM 47 N TRP A 4 7.492 2.333 -8.273 1.00 0.00 N ATOM 48 CA TRP A 4 7.139 3.187 -9.402 1.00 0.00 C ATOM 49 C TRP A 4 5.845 3.946 -9.128 1.00 0.00 C ATOM 50 O TRP A 4 5.795 5.170 -9.247 1.00 0.00 O ATOM 51 CB TRP A 4 6.994 2.351 -10.675 1.00 0.00 C ATOM 52 CG TRP A 4 7.699 1.030 -10.601 1.00 0.00 C ATOM 53 CD1 TRP A 4 8.990 0.811 -10.213 1.00 0.00 C ATOM 54 CD2 TRP A 4 7.152 -0.252 -10.926 1.00 0.00 C ATOM 55 NE1 TRP A 4 9.278 -0.531 -10.277 1.00 0.00 N ATOM 56 CE2 TRP A 4 8.167 -1.205 -10.711 1.00 0.00 C ATOM 57 CE3 TRP A 4 5.903 -0.689 -11.375 1.00 0.00 C ATOM 58 CZ2 TRP A 4 7.970 -2.565 -10.932 1.00 0.00 C ATOM 59 CZ3 TRP A 4 5.709 -2.040 -11.594 1.00 0.00 C ATOM 60 CH2 TRP A 4 6.738 -2.965 -11.372 1.00 0.00 C ATOM 0 H TRP A 4 6.951 1.471 -8.211 1.00 0.00 H new ATOM 0 HA TRP A 4 7.941 3.912 -9.541 1.00 0.00 H new ATOM 0 HB2 TRP A 4 5.935 2.179 -10.870 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.386 2.917 -11.520 1.00 0.00 H new ATOM 0 HD1 TRP A 4 9.682 1.579 -9.902 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.174 -0.957 -10.040 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.103 0.016 -11.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.762 -3.279 -10.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.748 -2.389 -11.942 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.555 -4.014 -11.552 1.00 0.00 H new ATOM 71 N CYS A 5 4.801 3.212 -8.759 1.00 0.00 N ATOM 72 CA CYS A 5 3.506 3.815 -8.467 1.00 0.00 C ATOM 73 C CYS A 5 3.449 4.310 -7.025 1.00 0.00 C ATOM 74 O CYS A 5 4.467 4.360 -6.334 1.00 0.00 O ATOM 75 CB CYS A 5 2.382 2.807 -8.717 1.00 0.00 C ATOM 76 SG CYS A 5 2.577 1.841 -10.249 1.00 0.00 S ATOM 0 H CYS A 5 4.826 2.198 -8.655 1.00 0.00 H new ATOM 0 HA CYS A 5 3.373 4.669 -9.131 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.329 2.121 -7.872 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.432 3.340 -8.755 1.00 0.00 H new ATOM 81 N TRP A 6 2.253 4.673 -6.577 1.00 0.00 N ATOM 82 CA TRP A 6 2.063 5.164 -5.217 1.00 0.00 C ATOM 83 C TRP A 6 0.629 4.935 -4.751 1.00 0.00 C ATOM 84 O TRP A 6 0.394 4.541 -3.608 1.00 0.00 O ATOM 85 CB TRP A 6 2.407 6.653 -5.137 1.00 0.00 C ATOM 86 CG TRP A 6 3.147 7.025 -3.888 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.471 7.342 -3.784 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.605 7.117 -2.566 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.785 7.626 -2.476 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.657 7.496 -1.710 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.332 6.919 -2.023 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.474 7.678 -0.341 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.153 7.100 -0.664 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.218 7.477 0.164 1.00 0.00 C ATOM 0 H TRP A 6 1.400 4.637 -7.135 1.00 0.00 H new ATOM 0 HA TRP A 6 2.732 4.608 -4.560 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.010 6.926 -6.003 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.487 7.235 -5.193 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.169 7.366 -4.608 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.708 7.891 -2.132 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.504 6.630 -2.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.294 7.967 0.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.174 6.948 -0.233 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.045 7.612 1.221 1.00 0.00 H new ATOM 105 N TYR A 7 -0.324 5.184 -5.641 1.00 0.00 N ATOM 106 CA TYR A 7 -1.735 5.006 -5.319 1.00 0.00 C ATOM 107 C TYR A 7 -2.611 5.290 -6.536 1.00 0.00 C ATOM 108 O TYR A 7 -2.121 5.389 -7.661 1.00 0.00 O ATOM 109 CB TYR A 7 -2.136 5.924 -4.163 1.00 0.00 C ATOM 110 CG TYR A 7 -3.026 5.256 -3.140 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.627 4.090 -2.498 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.268 5.789 -2.816 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.438 3.475 -1.564 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.084 5.182 -1.882 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.665 4.026 -1.258 1.00 0.00 C ATOM 116 OH TYR A 7 -5.476 3.417 -0.328 1.00 0.00 O ATOM 0 H TYR A 7 -0.146 5.510 -6.591 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.885 3.969 -5.019 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.235 6.285 -3.668 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.650 6.797 -4.565 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.666 3.657 -2.733 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.601 6.694 -3.303 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.113 2.568 -1.076 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.046 5.611 -1.641 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.303 3.933 -0.228 1.00 0.00 H new ATOM 126 N THR A 8 -3.913 5.422 -6.301 1.00 0.00 N ATOM 127 CA THR A 8 -4.860 5.694 -7.376 1.00 0.00 C ATOM 128 C THR A 8 -5.272 7.162 -7.386 1.00 0.00 C ATOM 129 O THR A 8 -6.367 7.506 -7.834 1.00 0.00 O ATOM 130 CB THR A 8 -6.121 4.819 -7.249 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.760 3.497 -6.833 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.869 4.753 -8.572 1.00 0.00 C ATOM 0 H THR A 8 -4.336 5.345 -5.376 1.00 0.00 H new ATOM 0 HA THR A 8 -4.354 5.455 -8.311 1.00 0.00 H new ATOM 0 HB THR A 8 -6.775 5.269 -6.502 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.567 2.947 -6.753 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.756 4.130 -8.458 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.168 5.758 -8.872 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.220 4.324 -9.336 1.00 0.00 H new ATOM 140 N LEU A 9 -4.390 8.023 -6.892 1.00 0.00 N ATOM 141 CA LEU A 9 -4.662 9.455 -6.846 1.00 0.00 C ATOM 142 C LEU A 9 -4.743 10.040 -8.252 1.00 0.00 C ATOM 143 O LEU A 9 -5.429 11.036 -8.482 1.00 0.00 O ATOM 144 CB LEU A 9 -3.576 10.175 -6.043 1.00 0.00 C ATOM 145 CG LEU A 9 -3.883 10.416 -4.565 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.704 9.999 -3.700 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.233 11.877 -4.324 1.00 0.00 C ATOM 0 H LEU A 9 -3.480 7.755 -6.517 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.625 9.601 -6.356 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.656 9.595 -6.112 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.382 11.138 -6.515 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.744 9.807 -4.289 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.941 10.178 -2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.500 8.939 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.825 10.581 -3.978 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.449 12.030 -3.267 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.392 12.506 -4.618 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.109 12.144 -4.915 1.00 0.00 H new ATOM 159 N ALA A 10 -4.040 9.413 -9.189 1.00 0.00 N ATOM 160 CA ALA A 10 -4.036 9.869 -10.574 1.00 0.00 C ATOM 161 C ALA A 10 -3.404 11.252 -10.695 1.00 0.00 C ATOM 162 O ALA A 10 -4.063 12.213 -11.091 1.00 0.00 O ATOM 163 CB ALA A 10 -5.452 9.883 -11.129 1.00 0.00 C ATOM 0 H ALA A 10 -3.466 8.588 -9.015 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.436 9.172 -11.158 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.434 10.225 -12.164 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.869 8.877 -11.087 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.069 10.557 -10.535 1.00 0.00 H new ATOM 169 N MET A 11 -2.124 11.345 -10.350 1.00 0.00 N ATOM 170 CA MET A 11 -1.404 12.611 -10.420 1.00 0.00 C ATOM 171 C MET A 11 -1.293 13.093 -11.863 1.00 0.00 C ATOM 172 O MET A 11 -1.946 14.060 -12.257 1.00 0.00 O ATOM 173 CB MET A 11 -0.009 12.463 -9.811 1.00 0.00 C ATOM 174 CG MET A 11 -0.025 12.145 -8.325 1.00 0.00 C ATOM 175 SD MET A 11 1.561 11.529 -7.729 1.00 0.00 S ATOM 176 CE MET A 11 1.350 9.766 -7.961 1.00 0.00 C ATOM 0 H MET A 11 -1.564 10.559 -10.019 1.00 0.00 H new ATOM 0 HA MET A 11 -1.965 13.352 -9.850 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.526 11.673 -10.337 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.548 13.386 -9.971 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.294 13.043 -7.768 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.797 11.402 -8.125 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.251 9.246 -7.636 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.500 9.421 -7.373 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.170 9.557 -9.016 1.00 0.00 H new ATOM 186 N CYS A 12 -0.462 12.415 -12.647 1.00 0.00 N ATOM 187 CA CYS A 12 -0.265 12.774 -14.046 1.00 0.00 C ATOM 188 C CYS A 12 -1.602 12.881 -14.774 1.00 0.00 C ATOM 189 O CYS A 12 -2.595 12.283 -14.362 1.00 0.00 O ATOM 190 CB CYS A 12 0.624 11.740 -14.739 1.00 0.00 C ATOM 191 SG CYS A 12 -0.199 10.146 -15.058 1.00 0.00 S ATOM 0 H CYS A 12 0.086 11.613 -12.337 1.00 0.00 H new ATOM 0 HA CYS A 12 0.226 13.747 -14.080 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.973 12.153 -15.686 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.506 11.564 -14.124 1.00 0.00 H new ATOM 196 N GLY A 13 -1.618 13.649 -15.860 1.00 0.00 N ATOM 197 CA GLY A 13 -2.837 13.821 -16.628 1.00 0.00 C ATOM 198 C GLY A 13 -3.630 15.038 -16.193 1.00 0.00 C ATOM 199 O GLY A 13 -4.430 15.572 -16.960 1.00 0.00 O ATOM 0 H GLY A 13 -0.809 14.154 -16.221 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.587 13.913 -17.685 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.457 12.931 -16.524 1.00 0.00 H new ATOM 203 N ALA A 14 -3.408 15.476 -14.958 1.00 0.00 N ATOM 204 CA ALA A 14 -4.108 16.637 -14.422 1.00 0.00 C ATOM 205 C ALA A 14 -3.161 17.822 -14.261 1.00 0.00 C ATOM 206 O ALA A 14 -3.359 18.674 -13.396 1.00 0.00 O ATOM 207 CB ALA A 14 -4.757 16.293 -13.089 1.00 0.00 C ATOM 0 H ALA A 14 -2.749 15.044 -14.310 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.887 16.920 -15.130 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.276 17.169 -12.700 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.471 15.481 -13.230 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.990 15.982 -12.380 1.00 0.00 H new ATOM 213 N GLY A 15 -2.132 17.869 -15.102 1.00 0.00 N ATOM 214 CA GLY A 15 -1.170 18.954 -15.035 1.00 0.00 C ATOM 215 C GLY A 15 0.121 18.543 -14.354 1.00 0.00 C ATOM 216 O GLY A 15 1.145 19.212 -14.494 1.00 0.00 O ATOM 0 H GLY A 15 -1.948 17.176 -15.828 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.950 19.303 -16.044 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.610 19.793 -14.496 1.00 0.00 H new ATOM 220 N TYR A 16 0.071 17.443 -13.612 1.00 0.00 N ATOM 221 CA TYR A 16 1.244 16.947 -12.902 1.00 0.00 C ATOM 222 C TYR A 16 2.377 16.631 -13.874 1.00 0.00 C ATOM 223 O TYR A 16 3.554 16.757 -13.536 1.00 0.00 O ATOM 224 CB TYR A 16 0.887 15.698 -12.094 1.00 0.00 C ATOM 225 CG TYR A 16 0.607 15.980 -10.635 1.00 0.00 C ATOM 226 CD1 TYR A 16 1.637 16.004 -9.702 1.00 0.00 C ATOM 227 CD2 TYR A 16 -0.686 16.220 -10.189 1.00 0.00 C ATOM 228 CE1 TYR A 16 1.386 16.261 -8.368 1.00 0.00 C ATOM 229 CE2 TYR A 16 -0.946 16.479 -8.857 1.00 0.00 C ATOM 230 CZ TYR A 16 0.093 16.498 -7.951 1.00 0.00 C ATOM 231 OH TYR A 16 -0.162 16.753 -6.623 1.00 0.00 O ATOM 0 H TYR A 16 -0.769 16.878 -13.486 1.00 0.00 H new ATOM 0 HA TYR A 16 1.582 17.728 -12.221 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.011 15.226 -12.539 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.706 14.982 -12.166 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.651 15.819 -10.025 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.503 16.204 -10.896 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.198 16.276 -7.656 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.957 16.666 -8.527 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.123 16.900 -6.497 1.00 0.00 H new ATOM 241 N ASP A 17 2.011 16.220 -15.084 1.00 0.00 N ATOM 242 CA ASP A 17 2.995 15.887 -16.108 1.00 0.00 C ATOM 243 C ASP A 17 2.741 16.683 -17.384 1.00 0.00 C ATOM 244 O ASP A 17 1.872 17.554 -17.422 1.00 0.00 O ATOM 245 CB ASP A 17 2.959 14.388 -16.411 1.00 0.00 C ATOM 246 CG ASP A 17 3.344 13.545 -15.212 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.701 13.694 -14.152 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.289 12.737 -15.332 1.00 0.00 O ATOM 0 H ASP A 17 1.041 16.110 -15.379 1.00 0.00 H new ATOM 0 HA ASP A 17 3.982 16.149 -15.728 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.957 14.111 -16.740 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.637 14.171 -17.237 1.00 0.00 H new ATOM 253 N SER A 18 3.507 16.380 -18.427 1.00 0.00 N ATOM 254 CA SER A 18 3.369 17.071 -19.704 1.00 0.00 C ATOM 255 C SER A 18 2.261 16.443 -20.544 1.00 0.00 C ATOM 256 O SER A 18 2.609 15.479 -21.225 1.00 0.00 O ATOM 257 CB SER A 18 4.691 17.034 -20.473 1.00 0.00 C ATOM 258 OG SER A 18 5.635 17.928 -19.907 1.00 0.00 O ATOM 0 H SER A 18 4.230 15.660 -18.413 1.00 0.00 H new ATOM 0 HA SER A 18 3.104 18.109 -19.501 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.093 16.021 -20.463 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.516 17.297 -21.516 1.00 0.00 H new ATOM 263 N GLY A 19 1.120 16.433 -19.834 1.00 0.00 N ATOM 264 CA GLY A 19 0.221 15.295 -19.876 1.00 0.00 C ATOM 265 C GLY A 19 0.898 14.040 -20.390 1.00 0.00 C ATOM 266 O GLY A 19 0.719 13.658 -21.547 1.00 0.00 O ATOM 0 H GLY A 19 0.811 17.198 -19.234 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.172 15.109 -18.876 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.631 15.532 -20.514 1.00 0.00 H new ATOM 270 N THR A 20 1.679 13.395 -19.529 1.00 0.00 N ATOM 271 CA THR A 20 2.388 12.178 -19.903 1.00 0.00 C ATOM 272 C THR A 20 2.631 11.288 -18.690 1.00 0.00 C ATOM 273 O THR A 20 2.988 11.771 -17.615 1.00 0.00 O ATOM 274 CB THR A 20 3.739 12.497 -20.571 1.00 0.00 C ATOM 275 OG1 THR A 20 4.268 11.320 -21.192 1.00 0.00 O ATOM 276 CG2 THR A 20 4.734 13.029 -19.551 1.00 0.00 C ATOM 0 H THR A 20 1.836 13.696 -18.567 1.00 0.00 H new ATOM 0 HA THR A 20 1.755 11.650 -20.616 1.00 0.00 H new ATOM 0 HB THR A 20 3.574 13.264 -21.328 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.126 11.531 -21.616 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.681 13.247 -20.046 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.341 13.941 -19.101 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.894 12.281 -18.775 1.00 0.00 H new ATOM 284 N CYS A 21 2.436 9.986 -18.868 1.00 0.00 N ATOM 285 CA CYS A 21 2.635 9.027 -17.788 1.00 0.00 C ATOM 286 C CYS A 21 3.494 7.854 -18.252 1.00 0.00 C ATOM 287 O CYS A 21 4.029 7.864 -19.361 1.00 0.00 O ATOM 288 CB CYS A 21 1.286 8.516 -17.278 1.00 0.00 C ATOM 289 SG CYS A 21 0.048 9.824 -17.008 1.00 0.00 S ATOM 0 H CYS A 21 2.140 9.570 -19.751 1.00 0.00 H new ATOM 0 HA CYS A 21 3.155 9.535 -16.976 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.888 7.797 -17.994 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.443 7.981 -16.342 1.00 0.00 H new ATOM 294 N ASP A 22 3.620 6.846 -17.396 1.00 0.00 N ATOM 295 CA ASP A 22 4.412 5.665 -17.719 1.00 0.00 C ATOM 296 C ASP A 22 3.915 4.449 -16.943 1.00 0.00 C ATOM 297 O ASP A 22 3.245 3.578 -17.498 1.00 0.00 O ATOM 298 CB ASP A 22 5.889 5.915 -17.407 1.00 0.00 C ATOM 299 CG ASP A 22 6.725 6.081 -18.661 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.597 7.131 -19.324 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.506 5.160 -18.980 1.00 0.00 O ATOM 0 H ASP A 22 3.184 6.823 -16.474 1.00 0.00 H new ATOM 0 HA ASP A 22 4.302 5.464 -18.785 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.981 6.810 -16.791 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.280 5.083 -16.821 1.00 0.00 H new ATOM 306 N TYR A 23 4.249 4.396 -15.658 1.00 0.00 N ATOM 307 CA TYR A 23 3.839 3.285 -14.808 1.00 0.00 C ATOM 308 C TYR A 23 2.321 3.245 -14.657 1.00 0.00 C ATOM 309 O TYR A 23 1.740 2.192 -14.398 1.00 0.00 O ATOM 310 CB TYR A 23 4.496 3.400 -13.431 1.00 0.00 C ATOM 311 CG TYR A 23 5.967 3.747 -13.489 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.874 2.908 -14.124 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.449 4.914 -12.910 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.218 3.221 -14.179 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.791 5.236 -12.961 1.00 0.00 C ATOM 316 CZ TYR A 23 8.672 4.386 -13.596 1.00 0.00 C ATOM 317 OH TYR A 23 10.011 4.701 -13.650 1.00 0.00 O ATOM 0 H TYR A 23 4.802 5.109 -15.183 1.00 0.00 H new ATOM 0 HA TYR A 23 4.163 2.359 -15.283 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.974 4.161 -12.851 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.375 2.456 -12.900 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.522 1.996 -14.582 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.762 5.581 -12.411 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.910 2.557 -14.676 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.148 6.148 -12.506 1.00 0.00 H new ATOM 0 HH TYR A 23 10.165 5.554 -13.193 1.00 0.00 H new ATOM 327 N MET A 24 1.686 4.400 -14.822 1.00 0.00 N ATOM 328 CA MET A 24 0.236 4.498 -14.707 1.00 0.00 C ATOM 329 C MET A 24 -0.452 3.665 -15.784 1.00 0.00 C ATOM 330 O MET A 24 -1.423 2.959 -15.510 1.00 0.00 O ATOM 331 CB MET A 24 -0.209 5.958 -14.813 1.00 0.00 C ATOM 332 CG MET A 24 0.105 6.780 -13.574 1.00 0.00 C ATOM 333 SD MET A 24 1.758 7.500 -13.618 1.00 0.00 S ATOM 334 CE MET A 24 2.625 6.424 -12.478 1.00 0.00 C ATOM 0 H MET A 24 2.153 5.281 -15.036 1.00 0.00 H new ATOM 0 HA MET A 24 -0.053 4.108 -13.731 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.276 6.416 -15.675 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.283 5.990 -14.998 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.632 7.577 -13.475 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.011 6.148 -12.691 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.681 6.386 -12.745 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.521 6.809 -11.464 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.202 5.421 -12.531 1.00 0.00 H new ATOM 344 N TYR A 25 0.056 3.753 -17.008 1.00 0.00 N ATOM 345 CA TYR A 25 -0.512 3.010 -18.127 1.00 0.00 C ATOM 346 C TYR A 25 -0.307 1.509 -17.944 1.00 0.00 C ATOM 347 O TYR A 25 -0.881 0.700 -18.672 1.00 0.00 O ATOM 348 CB TYR A 25 0.120 3.466 -19.443 1.00 0.00 C ATOM 349 CG TYR A 25 -0.449 4.763 -19.971 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.442 5.915 -19.195 1.00 0.00 C ATOM 351 CD2 TYR A 25 -0.993 4.836 -21.248 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.962 7.102 -19.674 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.514 6.019 -21.735 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.496 7.149 -20.944 1.00 0.00 C ATOM 355 OH TYR A 25 -2.014 8.330 -21.425 1.00 0.00 O ATOM 0 H TYR A 25 0.860 4.332 -17.251 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.583 3.211 -18.158 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.194 3.582 -19.299 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.019 2.687 -20.192 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.023 5.882 -18.200 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.009 3.953 -21.870 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.950 7.988 -19.057 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.933 6.059 -22.730 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.349 8.193 -22.336 1.00 0.00 H new ATOM 365 N SER A 26 0.514 1.146 -16.964 1.00 0.00 N ATOM 366 CA SER A 26 0.799 -0.257 -16.685 1.00 0.00 C ATOM 367 C SER A 26 -0.251 -0.848 -15.749 1.00 0.00 C ATOM 368 O SER A 26 0.042 -1.743 -14.956 1.00 0.00 O ATOM 369 CB SER A 26 2.191 -0.404 -16.068 1.00 0.00 C ATOM 370 OG SER A 26 2.669 -1.731 -16.199 1.00 0.00 O ATOM 0 H SER A 26 0.994 1.804 -16.350 1.00 0.00 H new ATOM 0 HA SER A 26 0.769 -0.803 -17.628 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.882 0.285 -16.554 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.156 -0.129 -15.014 1.00 0.00 H new ATOM 0 HG SER A 26 1.992 -2.357 -15.868 1.00 0.00 H new ATOM 376 N HIS A 27 -1.475 -0.341 -15.847 1.00 0.00 N ATOM 377 CA HIS A 27 -2.570 -0.819 -15.010 1.00 0.00 C ATOM 378 C HIS A 27 -2.206 -0.720 -13.532 1.00 0.00 C ATOM 379 O HIS A 27 -2.298 -1.700 -12.792 1.00 0.00 O ATOM 380 CB HIS A 27 -2.919 -2.264 -15.366 1.00 0.00 C ATOM 381 CG HIS A 27 -4.292 -2.673 -14.930 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.612 -3.963 -14.562 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.432 -1.954 -14.804 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.889 -4.020 -14.229 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.410 -2.814 -14.367 1.00 0.00 N ATOM 0 H HIS A 27 -1.734 0.401 -16.497 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.439 -0.188 -15.195 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.836 -2.394 -16.445 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.188 -2.929 -14.907 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.551 -0.900 -15.009 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.417 -4.903 -13.900 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.381 -2.562 -14.180 1.00 0.00 H new ATOM 393 N CYS A 28 -1.793 0.470 -13.107 1.00 0.00 N ATOM 394 CA CYS A 28 -1.414 0.697 -11.718 1.00 0.00 C ATOM 395 C CYS A 28 -2.343 1.714 -11.060 1.00 0.00 C ATOM 396 O CYS A 28 -2.433 1.786 -9.835 1.00 0.00 O ATOM 397 CB CYS A 28 0.034 1.185 -11.636 1.00 0.00 C ATOM 398 SG CYS A 28 0.948 0.562 -10.188 1.00 0.00 S ATOM 0 H CYS A 28 -1.712 1.292 -13.706 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.503 -0.249 -11.184 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.560 0.883 -12.542 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.038 2.275 -11.614 1.00 0.00 H new ATOM 403 N PHE A 29 -3.032 2.496 -11.884 1.00 0.00 N ATOM 404 CA PHE A 29 -3.954 3.509 -11.383 1.00 0.00 C ATOM 405 C PHE A 29 -5.381 3.218 -11.836 1.00 0.00 C ATOM 406 O PHE A 29 -6.345 3.602 -11.175 1.00 0.00 O ATOM 407 CB PHE A 29 -3.528 4.899 -11.862 1.00 0.00 C ATOM 408 CG PHE A 29 -2.401 5.489 -11.064 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.206 4.803 -10.915 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.536 6.730 -10.463 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.167 5.343 -10.181 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.500 7.275 -9.729 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.314 6.581 -9.587 1.00 0.00 C ATOM 0 H PHE A 29 -2.970 2.448 -12.901 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.925 3.483 -10.294 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.229 4.838 -12.908 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.386 5.570 -11.815 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.085 3.835 -11.378 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.461 7.277 -10.569 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.759 4.798 -10.072 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.617 8.244 -9.266 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.496 7.006 -9.013 1.00 0.00 H new ATOM 423 N GLY A 30 -5.508 2.535 -12.971 1.00 0.00 N ATOM 424 CA GLY A 30 -6.820 2.204 -13.495 1.00 0.00 C ATOM 425 C GLY A 30 -7.387 3.301 -14.373 1.00 0.00 C ATOM 426 O GLY A 30 -8.603 3.481 -14.447 1.00 0.00 O ATOM 0 H GLY A 30 -4.725 2.206 -13.536 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.756 1.280 -14.069 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.502 2.017 -12.666 1.00 0.00 H new ATOM 430 N VAL A 31 -6.505 4.039 -15.040 1.00 0.00 N ATOM 431 CA VAL A 31 -6.925 5.126 -15.917 1.00 0.00 C ATOM 432 C VAL A 31 -6.904 4.691 -17.378 1.00 0.00 C ATOM 433 O VAL A 31 -7.714 5.149 -18.185 1.00 0.00 O ATOM 434 CB VAL A 31 -6.024 6.364 -15.748 1.00 0.00 C ATOM 435 CG1 VAL A 31 -6.206 6.972 -14.366 1.00 0.00 C ATOM 436 CG2 VAL A 31 -4.568 5.999 -15.992 1.00 0.00 C ATOM 0 H VAL A 31 -5.495 3.904 -14.990 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.944 5.387 -15.633 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.317 7.109 -16.487 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.562 7.845 -14.265 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -7.246 7.271 -14.234 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.941 6.236 -13.607 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.945 6.885 -15.869 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.259 5.236 -15.277 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.454 5.614 -17.005 1.00 0.00 H new ATOM 446 N LYS A 32 -5.974 3.804 -17.713 1.00 0.00 N ATOM 447 CA LYS A 32 -5.847 3.305 -19.077 1.00 0.00 C ATOM 448 C LYS A 32 -7.188 2.795 -19.596 1.00 0.00 C ATOM 449 O LYS A 32 -7.978 2.221 -18.846 1.00 0.00 O ATOM 450 CB LYS A 32 -4.805 2.185 -19.137 1.00 0.00 C ATOM 451 CG LYS A 32 -4.789 1.441 -20.461 1.00 0.00 C ATOM 452 CD LYS A 32 -3.416 0.860 -20.757 1.00 0.00 C ATOM 453 CE LYS A 32 -2.519 1.874 -21.450 1.00 0.00 C ATOM 454 NZ LYS A 32 -1.587 1.224 -22.412 1.00 0.00 N ATOM 0 H LYS A 32 -5.296 3.415 -17.058 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.522 4.130 -19.711 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.817 2.609 -18.956 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -5.000 1.475 -18.333 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.527 0.639 -20.438 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.079 2.119 -21.264 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.949 0.535 -19.827 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.522 -0.024 -21.386 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.135 2.603 -21.977 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.945 2.422 -20.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.993 1.949 -22.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.982 0.547 -21.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.134 0.722 -23.140 1.00 0.00 H new ATOM 468 N HIS A 33 -7.437 3.006 -20.885 1.00 0.00 N ATOM 469 CA HIS A 33 -8.681 2.565 -21.505 1.00 0.00 C ATOM 470 C HIS A 33 -8.698 1.049 -21.672 1.00 0.00 C ATOM 471 O HIS A 33 -7.786 0.355 -21.222 1.00 0.00 O ATOM 472 CB HIS A 33 -8.867 3.242 -22.863 1.00 0.00 C ATOM 473 CG HIS A 33 -9.016 4.730 -22.775 1.00 0.00 C ATOM 474 ND1 HIS A 33 -9.432 5.378 -21.632 1.00 0.00 N ATOM 475 CD2 HIS A 33 -8.801 5.697 -23.698 1.00 0.00 C ATOM 476 CE1 HIS A 33 -9.467 6.680 -21.855 1.00 0.00 C ATOM 477 NE2 HIS A 33 -9.088 6.900 -23.101 1.00 0.00 N ATOM 0 H HIS A 33 -6.794 3.479 -21.520 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.505 2.849 -20.850 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -8.012 3.008 -23.497 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.748 2.825 -23.350 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.466 5.550 -24.714 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.756 7.436 -21.140 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.020 7.815 -23.547 1.00 0.00 H new ATOM 485 N SER A 34 -9.740 0.541 -22.322 1.00 0.00 N ATOM 486 CA SER A 34 -9.878 -0.893 -22.545 1.00 0.00 C ATOM 487 C SER A 34 -8.903 -1.372 -23.617 1.00 0.00 C ATOM 488 O SER A 34 -9.116 -1.151 -24.809 1.00 0.00 O ATOM 489 CB SER A 34 -11.312 -1.232 -22.955 1.00 0.00 C ATOM 490 OG SER A 34 -11.409 -2.569 -23.415 1.00 0.00 O ATOM 0 H SER A 34 -10.502 1.102 -22.704 1.00 0.00 H new ATOM 0 HA SER A 34 -9.645 -1.405 -21.611 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.980 -1.087 -22.106 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.640 -0.550 -23.739 1.00 0.00 H new ATOM 0 HG SER A 34 -12.336 -2.761 -23.669 1.00 0.00 H new ATOM 496 N SER A 35 -7.833 -2.031 -23.183 1.00 0.00 N ATOM 497 CA SER A 35 -6.823 -2.538 -24.104 1.00 0.00 C ATOM 498 C SER A 35 -7.290 -3.832 -24.764 1.00 0.00 C ATOM 499 O SER A 35 -6.815 -4.918 -24.433 1.00 0.00 O ATOM 500 CB SER A 35 -5.504 -2.776 -23.366 1.00 0.00 C ATOM 501 OG SER A 35 -4.471 -3.130 -24.270 1.00 0.00 O ATOM 0 H SER A 35 -7.644 -2.226 -22.200 1.00 0.00 H new ATOM 0 HA SER A 35 -6.667 -1.790 -24.881 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.221 -1.876 -22.820 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.634 -3.568 -22.629 1.00 0.00 H new ATOM 0 HG SER A 35 -3.638 -3.275 -23.774 1.00 0.00 H new ATOM 507 N GLY A 36 -8.226 -3.707 -25.700 1.00 0.00 N ATOM 508 CA GLY A 36 -8.744 -4.873 -26.392 1.00 0.00 C ATOM 509 C GLY A 36 -7.645 -5.713 -27.013 1.00 0.00 C ATOM 510 O GLY A 36 -6.818 -5.205 -27.768 1.00 0.00 O ATOM 0 H GLY A 36 -8.635 -2.819 -25.991 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -9.313 -5.485 -25.692 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.436 -4.552 -27.171 1.00 0.00 H new ATOM 514 N GLY A 37 -7.637 -7.004 -26.693 1.00 0.00 N ATOM 515 CA GLY A 37 -6.626 -7.895 -27.232 1.00 0.00 C ATOM 516 C GLY A 37 -5.456 -8.084 -26.287 1.00 0.00 C ATOM 517 O GLY A 37 -4.752 -7.130 -25.961 1.00 0.00 O ATOM 0 H GLY A 37 -8.312 -7.448 -26.071 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.077 -8.864 -27.445 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.263 -7.497 -28.179 1.00 0.00 H new ATOM 521 N GLY A 38 -5.250 -9.321 -25.843 1.00 0.00 N ATOM 522 CA GLY A 38 -4.157 -9.609 -24.933 1.00 0.00 C ATOM 523 C GLY A 38 -4.605 -9.653 -23.485 1.00 0.00 C ATOM 524 O GLY A 38 -4.928 -8.622 -22.897 1.00 0.00 O ATOM 0 H GLY A 38 -5.820 -10.128 -26.097 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.708 -10.565 -25.200 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.383 -8.850 -25.048 1.00 0.00 H new ATOM 528 N GLY A 39 -4.626 -10.851 -22.910 1.00 0.00 N ATOM 529 CA GLY A 39 -5.042 -11.003 -21.527 1.00 0.00 C ATOM 530 C GLY A 39 -3.895 -11.398 -20.618 1.00 0.00 C ATOM 531 O GLY A 39 -2.729 -11.307 -21.002 1.00 0.00 O ATOM 0 H GLY A 39 -4.363 -11.719 -23.376 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.474 -10.066 -21.176 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.826 -11.758 -21.467 1.00 0.00 H new ATOM 535 N SER A 40 -4.227 -11.837 -19.408 1.00 0.00 N ATOM 536 CA SER A 40 -3.215 -12.243 -18.438 1.00 0.00 C ATOM 537 C SER A 40 -3.560 -13.598 -17.828 1.00 0.00 C ATOM 538 O SER A 40 -4.545 -14.231 -18.210 1.00 0.00 O ATOM 539 CB SER A 40 -3.086 -11.191 -17.334 1.00 0.00 C ATOM 540 OG SER A 40 -4.297 -11.061 -16.610 1.00 0.00 O ATOM 0 H SER A 40 -5.188 -11.921 -19.076 1.00 0.00 H new ATOM 0 HA SER A 40 -2.262 -12.331 -18.959 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.280 -11.469 -16.654 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.816 -10.230 -17.772 1.00 0.00 H new ATOM 0 HG SER A 40 -4.188 -10.384 -15.909 1.00 0.00 H new ATOM 546 N TYR A 41 -2.742 -14.036 -16.877 1.00 0.00 N ATOM 547 CA TYR A 41 -2.958 -15.317 -16.215 1.00 0.00 C ATOM 548 C TYR A 41 -3.937 -15.172 -15.053 1.00 0.00 C ATOM 549 O TYR A 41 -4.159 -14.071 -14.547 1.00 0.00 O ATOM 550 CB TYR A 41 -1.630 -15.884 -15.710 1.00 0.00 C ATOM 551 CG TYR A 41 -1.593 -17.395 -15.669 1.00 0.00 C ATOM 552 CD1 TYR A 41 -1.995 -18.090 -14.535 1.00 0.00 C ATOM 553 CD2 TYR A 41 -1.157 -18.128 -16.766 1.00 0.00 C ATOM 554 CE1 TYR A 41 -1.961 -19.470 -14.494 1.00 0.00 C ATOM 555 CE2 TYR A 41 -1.122 -19.509 -16.734 1.00 0.00 C ATOM 556 CZ TYR A 41 -1.525 -20.175 -15.596 1.00 0.00 C ATOM 557 OH TYR A 41 -1.492 -21.550 -15.559 1.00 0.00 O ATOM 0 H TYR A 41 -1.924 -13.523 -16.548 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.386 -16.006 -16.943 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.825 -15.527 -16.352 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.436 -15.497 -14.710 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -2.340 -17.542 -13.671 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.840 -17.610 -17.659 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.274 -19.994 -13.603 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.781 -20.064 -17.596 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.161 -21.892 -16.416 1.00 0.00 H new ATOM 567 N HIS A 42 -4.519 -16.291 -14.635 1.00 0.00 N ATOM 568 CA HIS A 42 -5.473 -16.290 -13.532 1.00 0.00 C ATOM 569 C HIS A 42 -4.780 -16.623 -12.214 1.00 0.00 C ATOM 570 O HIS A 42 -5.343 -17.311 -11.361 1.00 0.00 O ATOM 571 CB HIS A 42 -6.595 -17.293 -13.799 1.00 0.00 C ATOM 572 CG HIS A 42 -7.907 -16.901 -13.193 1.00 0.00 C ATOM 573 ND1 HIS A 42 -8.974 -16.444 -13.939 1.00 0.00 N ATOM 574 CD2 HIS A 42 -8.322 -16.899 -11.905 1.00 0.00 C ATOM 575 CE1 HIS A 42 -9.988 -16.178 -13.135 1.00 0.00 C ATOM 576 NE2 HIS A 42 -9.618 -16.446 -11.895 1.00 0.00 N ATOM 0 H HIS A 42 -4.347 -17.210 -15.043 1.00 0.00 H new ATOM 0 HA HIS A 42 -5.901 -15.290 -13.455 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -6.721 -17.406 -14.876 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -6.301 -18.267 -13.408 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -7.742 -17.198 -11.045 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -10.955 -15.805 -13.439 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -10.201 -16.334 -11.065 1.00 0.00 H new ATOM 584 N CYS A 43 -3.556 -16.132 -12.054 1.00 0.00 N ATOM 585 CA CYS A 43 -2.785 -16.378 -10.841 1.00 0.00 C ATOM 586 C CYS A 43 -3.142 -15.367 -9.755 1.00 0.00 C ATOM 587 O CYS A 43 -3.147 -15.723 -8.578 1.00 0.00 O ATOM 588 CB CYS A 43 -1.287 -16.312 -11.142 1.00 0.00 C ATOM 589 SG CYS A 43 -0.257 -17.302 -10.010 1.00 0.00 S ATOM 0 H CYS A 43 -3.076 -15.561 -12.750 1.00 0.00 H new ATOM 0 HA CYS A 43 -3.032 -17.376 -10.479 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.117 -16.653 -12.163 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.963 -15.272 -11.095 1.00 0.00 H new TER 594 CYS A 43 HETATM 595 C1 NAG A 101 6.309 19.117 -20.202 1.00 0.00 C HETATM 596 C2 NAG A 101 6.619 20.141 -19.108 1.00 0.00 C HETATM 597 C3 NAG A 101 7.141 21.427 -19.758 1.00 0.00 C HETATM 598 C4 NAG A 101 8.317 21.071 -20.674 1.00 0.00 C HETATM 599 C5 NAG A 101 7.878 19.976 -21.649 1.00 0.00 C HETATM 600 C6 NAG A 101 9.039 19.638 -22.588 1.00 0.00 C HETATM 601 C7 NAG A 101 5.092 19.707 -17.260 1.00 0.00 C HETATM 602 C8 NAG A 101 3.838 20.009 -16.482 1.00 0.00 C HETATM 603 N2 NAG A 101 5.401 20.435 -18.351 1.00 0.00 N HETATM 604 O3 NAG A 101 7.578 22.340 -18.751 1.00 0.00 O HETATM 605 O4 NAG A 101 8.724 22.228 -21.407 1.00 0.00 O HETATM 606 O5 NAG A 101 7.498 18.808 -20.925 1.00 0.00 O HETATM 607 O6 NAG A 101 8.629 18.620 -23.504 1.00 0.00 O HETATM 608 O7 NAG A 101 5.824 18.808 -16.905 1.00 0.00 O HETATM 0 HO6 NAG A 101 7.932 18.069 -23.091 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.684 22.174 -21.597 1.00 0.00 H new HETATM 0 HO3 NAG A 101 7.912 23.159 -19.174 1.00 0.00 H new HETATM 0 HN2 NAG A 101 4.786 21.192 -18.650 1.00 0.00 H new HETATM 0 H83 NAG A 101 3.877 21.033 -16.112 1.00 0.00 H new HETATM 0 H82 NAG A 101 2.970 19.891 -17.131 1.00 0.00 H new HETATM 0 H81 NAG A 101 3.758 19.321 -15.640 1.00 0.00 H new HETATM 0 H62 NAG A 101 9.351 20.529 -23.133 1.00 0.00 H new HETATM 0 H61 NAG A 101 9.900 19.299 -22.012 1.00 0.00 H new HETATM 0 H5 NAG A 101 7.027 20.331 -22.230 1.00 0.00 H new HETATM 0 H4 NAG A 101 9.154 20.716 -20.073 1.00 0.00 H new HETATM 0 H3 NAG A 101 6.345 21.896 -20.336 1.00 0.00 H new HETATM 0 H2 NAG A 101 7.373 19.738 -18.432 1.00 0.00 H new HETATM 623 C1 NAG A 102 0.232 -16.820 -8.144 1.00 0.00 C HETATM 624 C2 NAG A 102 0.464 -16.902 -6.634 1.00 0.00 C HETATM 625 C3 NAG A 102 0.547 -15.482 -6.063 1.00 0.00 C HETATM 626 C4 NAG A 102 1.606 -14.699 -6.846 1.00 0.00 C HETATM 627 C5 NAG A 102 1.287 -14.785 -8.341 1.00 0.00 C HETATM 628 C6 NAG A 102 2.322 -13.978 -9.127 1.00 0.00 C HETATM 629 C7 NAG A 102 -0.586 -18.957 -5.853 1.00 0.00 C HETATM 630 C8 NAG A 102 -1.728 -19.695 -5.205 1.00 0.00 C HETATM 631 N2 NAG A 102 -0.646 -17.619 -6.005 1.00 0.00 N HETATM 632 O3 NAG A 102 0.913 -15.534 -4.683 1.00 0.00 O HETATM 633 O4 NAG A 102 1.596 -13.332 -6.434 1.00 0.00 O HETATM 634 O5 NAG A 102 1.323 -16.145 -8.765 1.00 0.00 O HETATM 635 O6 NAG A 102 2.023 -14.051 -10.523 1.00 0.00 O HETATM 636 O7 NAG A 102 0.389 -19.566 -6.238 1.00 0.00 O HETATM 0 HO6 NAG A 102 1.600 -14.912 -10.722 1.00 0.00 H new HETATM 0 HO4 NAG A 102 2.496 -12.955 -6.528 1.00 0.00 H new HETATM 0 HO3 NAG A 102 0.966 -14.624 -4.324 1.00 0.00 H new HETATM 0 HN2 NAG A 102 -1.466 -17.106 -5.681 1.00 0.00 H new HETATM 0 H83 NAG A 102 -1.874 -19.322 -4.191 1.00 0.00 H new HETATM 0 H82 NAG A 102 -2.638 -19.537 -5.784 1.00 0.00 H new HETATM 0 H81 NAG A 102 -1.500 -20.760 -5.171 1.00 0.00 H new HETATM 0 H62 NAG A 102 2.316 -12.939 -8.797 1.00 0.00 H new HETATM 0 H61 NAG A 102 3.322 -14.367 -8.938 1.00 0.00 H new HETATM 0 H5 NAG A 102 0.291 -14.380 -8.522 1.00 0.00 H new HETATM 0 H4 NAG A 102 2.591 -15.123 -6.654 1.00 0.00 H new HETATM 0 H3 NAG A 102 -0.422 -14.992 -6.152 1.00 0.00 H new HETATM 0 H2 NAG A 102 1.394 -17.434 -6.433 1.00 0.00 H new