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 Set 1.1: A 26 SER OG : rot 32:sc= 0.0192 USER MOD Set 1.2: A 102 NAG O3 : rot 180:sc= 0.0188 USER MOD Single : A 1 LYS N :NH3+ -101:sc= 0.0505 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -128:sc= -0.234 (180deg=-0.644) 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= -0.988 (180deg=-3.38!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0817 X(o=-0.082,f=-0.016) USER MOD Single : A 32 LYS NZ :NH3+ -158:sc= -0.0306 (180deg=-0.448) USER MOD Single : A 33 HIS : no HD1:sc= -0.0152 X(o=-0.015,f=-0.12) USER MOD Single : A 34 SER OG : rot -52:sc= 0.3 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= -0.081 X(o=-0.081,f=0) USER MOD Single : A 101 NAG O3 : rot 180:sc= 0 USER MOD Single : A 101 NAG O4 : rot 150:sc= -0.0101 USER MOD Single : A 101 NAG O6 : rot -25:sc= 0.0117 USER MOD Single : A 102 NAG O4 : rot 150:sc= -0.0174 USER MOD Single : A 102 NAG O6 : rot -24:sc= 0.00602 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.375 -1.600 -3.376 1.00 0.00 N ATOM 2 CA LYS A 1 2.763 -1.184 -4.719 1.00 0.00 C ATOM 3 C LYS A 1 4.281 -1.105 -4.847 1.00 0.00 C ATOM 4 O LYS A 1 5.007 -1.017 -3.857 1.00 0.00 O ATOM 5 CB LYS A 1 2.141 0.174 -5.053 1.00 0.00 C ATOM 6 CG LYS A 1 0.746 0.075 -5.645 1.00 0.00 C ATOM 7 CD LYS A 1 -0.078 1.315 -5.342 1.00 0.00 C ATOM 8 CE LYS A 1 -1.361 1.345 -6.159 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.420 0.487 -5.560 1.00 0.00 N ATOM 0 H1 LYS A 1 2.127 -2.610 -3.383 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.168 -1.443 -2.721 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.553 -1.044 -3.064 1.00 0.00 H new ATOM 0 HA LYS A 1 2.395 -1.929 -5.424 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.100 0.778 -4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.789 0.698 -5.756 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.817 -0.061 -6.724 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.242 -0.805 -5.245 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.321 1.341 -4.280 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.512 2.206 -5.556 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.722 2.371 -6.230 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.153 1.009 -7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.278 0.535 -6.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.086 -0.497 -5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.637 0.823 -4.600 1.00 0.00 H new ATOM 23 N PRO A 2 4.772 -1.136 -6.094 1.00 0.00 N ATOM 24 CA PRO A 2 6.208 -1.067 -6.381 1.00 0.00 C ATOM 25 C PRO A 2 6.795 0.307 -6.079 1.00 0.00 C ATOM 26 O PRO A 2 6.139 1.152 -5.470 1.00 0.00 O ATOM 27 CB PRO A 2 6.285 -1.364 -7.881 1.00 0.00 C ATOM 28 CG PRO A 2 4.955 -0.957 -8.416 1.00 0.00 C ATOM 29 CD PRO A 2 3.964 -1.240 -7.321 1.00 0.00 C ATOM 0 HA PRO A 2 6.780 -1.761 -5.765 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.091 -0.803 -8.355 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.480 -2.420 -8.066 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.949 0.099 -8.684 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.710 -1.517 -9.319 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.145 -0.521 -7.325 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.520 -2.230 -7.427 1.00 0.00 H new ATOM 37 N ALA A 3 8.033 0.525 -6.510 1.00 0.00 N ATOM 38 CA ALA A 3 8.706 1.799 -6.288 1.00 0.00 C ATOM 39 C ALA A 3 8.439 2.768 -7.434 1.00 0.00 C ATOM 40 O ALA A 3 9.080 3.814 -7.536 1.00 0.00 O ATOM 41 CB ALA A 3 10.202 1.581 -6.115 1.00 0.00 C ATOM 0 H ALA A 3 8.590 -0.164 -7.015 1.00 0.00 H new ATOM 0 HA ALA A 3 8.306 2.240 -5.375 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.693 2.540 -5.950 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.378 0.931 -5.258 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.608 1.115 -7.013 1.00 0.00 H new ATOM 47 N TRP A 4 7.490 2.414 -8.292 1.00 0.00 N ATOM 48 CA TRP A 4 7.139 3.254 -9.432 1.00 0.00 C ATOM 49 C TRP A 4 5.841 4.010 -9.172 1.00 0.00 C ATOM 50 O TRP A 4 5.780 5.230 -9.324 1.00 0.00 O ATOM 51 CB TRP A 4 7.004 2.403 -10.696 1.00 0.00 C ATOM 52 CG TRP A 4 7.731 1.095 -10.612 1.00 0.00 C ATOM 53 CD1 TRP A 4 9.023 0.900 -10.215 1.00 0.00 C ATOM 54 CD2 TRP A 4 7.209 -0.198 -10.936 1.00 0.00 C ATOM 55 NE1 TRP A 4 9.335 -0.437 -10.272 1.00 0.00 N ATOM 56 CE2 TRP A 4 8.239 -1.132 -10.710 1.00 0.00 C ATOM 57 CE3 TRP A 4 5.971 -0.658 -11.393 1.00 0.00 C ATOM 58 CZ2 TRP A 4 8.067 -2.496 -10.927 1.00 0.00 C ATOM 59 CZ3 TRP A 4 5.802 -2.013 -11.608 1.00 0.00 C ATOM 60 CH2 TRP A 4 6.845 -2.919 -11.375 1.00 0.00 C ATOM 0 H TRP A 4 6.950 1.552 -8.221 1.00 0.00 H new ATOM 0 HA TRP A 4 7.938 3.981 -9.576 1.00 0.00 H new ATOM 0 HB2 TRP A 4 5.948 2.212 -10.886 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.384 2.967 -11.548 1.00 0.00 H new ATOM 0 HD1 TRP A 4 9.700 1.681 -9.902 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.237 -0.846 -10.028 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.161 0.033 -11.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.870 -3.196 -10.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.850 -2.380 -11.962 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.681 -3.972 -11.552 1.00 0.00 H new ATOM 71 N CYS A 5 4.804 3.278 -8.779 1.00 0.00 N ATOM 72 CA CYS A 5 3.506 3.879 -8.498 1.00 0.00 C ATOM 73 C CYS A 5 3.437 4.375 -7.056 1.00 0.00 C ATOM 74 O CYS A 5 4.448 4.423 -6.357 1.00 0.00 O ATOM 75 CB CYS A 5 2.386 2.869 -8.756 1.00 0.00 C ATOM 76 SG CYS A 5 2.599 1.897 -10.281 1.00 0.00 S ATOM 0 H CYS A 5 4.838 2.267 -8.648 1.00 0.00 H new ATOM 0 HA CYS A 5 3.377 4.732 -9.164 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.324 2.186 -7.908 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.436 3.401 -8.807 1.00 0.00 H new ATOM 81 N TRP A 6 2.237 4.740 -6.619 1.00 0.00 N ATOM 82 CA TRP A 6 2.035 5.232 -5.261 1.00 0.00 C ATOM 83 C TRP A 6 0.606 4.978 -4.796 1.00 0.00 C ATOM 84 O TRP A 6 0.377 4.554 -3.663 1.00 0.00 O ATOM 85 CB TRP A 6 2.351 6.726 -5.185 1.00 0.00 C ATOM 86 CG TRP A 6 3.147 7.104 -3.972 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.490 7.346 -3.916 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.649 7.282 -2.642 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.857 7.663 -2.630 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.746 7.631 -1.830 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.384 7.182 -2.057 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.613 7.879 -0.466 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.254 7.427 -0.704 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.363 7.774 0.080 1.00 0.00 C ATOM 0 H TRP A 6 1.389 4.705 -7.185 1.00 0.00 H new ATOM 0 HA TRP A 6 2.713 4.690 -4.601 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.902 7.019 -6.078 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.417 7.288 -5.188 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.164 7.296 -4.758 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.803 7.886 -2.322 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.523 6.918 -2.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.467 8.145 0.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.281 7.350 -0.242 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.228 7.962 1.135 1.00 0.00 H new ATOM 105 N TYR A 7 -0.353 5.238 -5.678 1.00 0.00 N ATOM 106 CA TYR A 7 -1.761 5.040 -5.357 1.00 0.00 C ATOM 107 C TYR A 7 -2.641 5.312 -6.573 1.00 0.00 C ATOM 108 O TYR A 7 -2.151 5.420 -7.698 1.00 0.00 O ATOM 109 CB TYR A 7 -2.176 5.950 -4.200 1.00 0.00 C ATOM 110 CG TYR A 7 -3.025 5.258 -3.158 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.586 4.096 -2.535 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.267 5.766 -2.797 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.360 3.460 -1.584 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.047 5.137 -1.845 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.589 3.984 -1.242 1.00 0.00 C ATOM 116 OH TYR A 7 -5.362 3.354 -0.294 1.00 0.00 O ATOM 0 H TYR A 7 -0.181 5.586 -6.621 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.896 4.000 -5.059 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.280 6.346 -3.722 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.728 6.801 -4.599 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.623 3.683 -2.799 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.629 6.668 -3.268 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.004 2.557 -1.111 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.009 5.546 -1.575 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.197 3.852 -0.169 1.00 0.00 H new ATOM 126 N THR A 8 -3.945 5.422 -6.339 1.00 0.00 N ATOM 127 CA THR A 8 -4.895 5.681 -7.414 1.00 0.00 C ATOM 128 C THR A 8 -5.314 7.147 -7.436 1.00 0.00 C ATOM 129 O THR A 8 -6.407 7.484 -7.893 1.00 0.00 O ATOM 130 CB THR A 8 -6.153 4.802 -7.276 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.786 3.487 -6.845 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.902 4.718 -8.597 1.00 0.00 C ATOM 0 H THR A 8 -4.367 5.336 -5.415 1.00 0.00 H new ATOM 0 HA THR A 8 -4.390 5.436 -8.348 1.00 0.00 H new ATOM 0 HB THR A 8 -6.808 5.258 -6.534 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.591 2.935 -6.758 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.786 4.092 -8.475 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.205 5.718 -8.908 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.252 4.284 -9.357 1.00 0.00 H new ATOM 140 N LEU A 9 -4.438 8.015 -6.942 1.00 0.00 N ATOM 141 CA LEU A 9 -4.716 9.446 -6.906 1.00 0.00 C ATOM 142 C LEU A 9 -4.773 10.025 -8.316 1.00 0.00 C ATOM 143 O LEU A 9 -5.455 11.020 -8.562 1.00 0.00 O ATOM 144 CB LEU A 9 -3.649 10.173 -6.087 1.00 0.00 C ATOM 145 CG LEU A 9 -3.984 10.420 -4.616 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.829 9.990 -3.725 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.321 11.886 -4.384 1.00 0.00 C ATOM 0 H LEU A 9 -3.529 7.752 -6.561 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.688 9.590 -6.434 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.726 9.596 -6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.449 11.135 -6.560 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.858 9.821 -4.358 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.086 10.174 -2.682 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.634 8.927 -3.869 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.937 10.561 -3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.557 12.043 -3.331 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.467 12.504 -4.661 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.181 12.162 -4.994 1.00 0.00 H new ATOM 159 N ALA A 10 -4.054 9.395 -9.239 1.00 0.00 N ATOM 160 CA ALA A 10 -4.026 9.844 -10.625 1.00 0.00 C ATOM 161 C ALA A 10 -3.388 11.224 -10.742 1.00 0.00 C ATOM 162 O ALA A 10 -4.036 12.185 -11.155 1.00 0.00 O ATOM 163 CB ALA A 10 -5.434 9.861 -11.203 1.00 0.00 C ATOM 0 H ALA A 10 -3.483 8.571 -9.051 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.419 9.142 -11.196 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.398 10.198 -12.239 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.856 8.857 -11.163 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.058 10.540 -10.622 1.00 0.00 H new ATOM 169 N MET A 11 -2.114 11.315 -10.374 1.00 0.00 N ATOM 170 CA MET A 11 -1.389 12.578 -10.438 1.00 0.00 C ATOM 171 C MET A 11 -1.281 13.071 -11.878 1.00 0.00 C ATOM 172 O MET A 11 -1.902 14.066 -12.252 1.00 0.00 O ATOM 173 CB MET A 11 0.008 12.420 -9.835 1.00 0.00 C ATOM 174 CG MET A 11 0.005 11.787 -8.453 1.00 0.00 C ATOM 175 SD MET A 11 0.917 10.232 -8.399 1.00 0.00 S ATOM 176 CE MET A 11 0.132 9.428 -7.004 1.00 0.00 C ATOM 0 H MET A 11 -1.563 10.529 -10.029 1.00 0.00 H new ATOM 0 HA MET A 11 -1.945 13.317 -9.860 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.617 11.811 -10.503 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.482 13.400 -9.776 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.441 12.484 -7.737 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.024 11.611 -8.140 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.894 9.099 -6.297 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.541 10.129 -6.511 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.435 8.565 -7.353 1.00 0.00 H new ATOM 186 N CYS A 12 -0.490 12.368 -12.681 1.00 0.00 N ATOM 187 CA CYS A 12 -0.300 12.734 -14.080 1.00 0.00 C ATOM 188 C CYS A 12 -1.642 12.864 -14.795 1.00 0.00 C ATOM 189 O CYS A 12 -2.630 12.246 -14.401 1.00 0.00 O ATOM 190 CB CYS A 12 0.569 11.692 -14.788 1.00 0.00 C ATOM 191 SG CYS A 12 -0.275 10.108 -15.098 1.00 0.00 S ATOM 0 H CYS A 12 0.030 11.541 -12.387 1.00 0.00 H new ATOM 0 HA CYS A 12 0.204 13.700 -14.112 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.908 12.103 -15.739 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.458 11.506 -14.186 1.00 0.00 H new ATOM 196 N GLY A 13 -1.668 13.674 -15.849 1.00 0.00 N ATOM 197 CA GLY A 13 -2.892 13.871 -16.603 1.00 0.00 C ATOM 198 C GLY A 13 -3.665 15.092 -16.145 1.00 0.00 C ATOM 199 O GLY A 13 -4.492 15.625 -16.884 1.00 0.00 O ATOM 0 H GLY A 13 -0.863 14.197 -16.194 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.651 13.973 -17.661 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.522 12.987 -16.504 1.00 0.00 H new ATOM 203 N ALA A 14 -3.397 15.535 -14.921 1.00 0.00 N ATOM 204 CA ALA A 14 -4.073 16.701 -14.365 1.00 0.00 C ATOM 205 C ALA A 14 -3.111 17.875 -14.218 1.00 0.00 C ATOM 206 O ALA A 14 -3.322 18.763 -13.393 1.00 0.00 O ATOM 207 CB ALA A 14 -4.699 16.357 -13.022 1.00 0.00 C ATOM 0 H ALA A 14 -2.716 15.104 -14.295 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.862 16.997 -15.056 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.200 17.237 -12.618 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.425 15.554 -13.154 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.921 16.033 -12.330 1.00 0.00 H new ATOM 213 N GLY A 15 -2.053 17.872 -15.023 1.00 0.00 N ATOM 214 CA GLY A 15 -1.074 18.941 -14.965 1.00 0.00 C ATOM 215 C GLY A 15 0.217 18.510 -14.297 1.00 0.00 C ATOM 216 O GLY A 15 1.258 19.145 -14.474 1.00 0.00 O ATOM 0 H GLY A 15 -1.857 17.148 -15.714 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.858 19.287 -15.976 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.496 19.787 -14.422 1.00 0.00 H new ATOM 220 N TYR A 16 0.151 17.431 -13.527 1.00 0.00 N ATOM 221 CA TYR A 16 1.323 16.918 -12.827 1.00 0.00 C ATOM 222 C TYR A 16 2.437 16.572 -13.810 1.00 0.00 C ATOM 223 O TYR A 16 3.620 16.657 -13.480 1.00 0.00 O ATOM 224 CB TYR A 16 0.952 15.682 -12.005 1.00 0.00 C ATOM 225 CG TYR A 16 0.662 15.986 -10.552 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.622 16.311 -10.132 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.673 15.947 -9.599 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.890 16.590 -8.806 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.413 16.223 -8.271 1.00 0.00 C ATOM 230 CZ TYR A 16 0.130 16.545 -7.879 1.00 0.00 C ATOM 231 OH TYR A 16 -0.133 16.821 -6.557 1.00 0.00 O ATOM 0 H TYR A 16 -0.702 16.894 -13.371 1.00 0.00 H new ATOM 0 HA TYR A 16 1.684 17.698 -12.156 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.077 15.209 -12.450 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.767 14.961 -12.061 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.424 16.346 -10.854 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.679 15.697 -9.902 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.894 16.842 -8.497 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.210 16.187 -7.543 1.00 0.00 H new ATOM 0 HH TYR A 16 0.694 16.744 -6.036 1.00 0.00 H new ATOM 241 N ASP A 17 2.049 16.184 -15.020 1.00 0.00 N ATOM 242 CA ASP A 17 3.014 15.827 -16.054 1.00 0.00 C ATOM 243 C ASP A 17 2.791 16.656 -17.315 1.00 0.00 C ATOM 244 O ASP A 17 1.960 17.564 -17.334 1.00 0.00 O ATOM 245 CB ASP A 17 2.913 14.337 -16.383 1.00 0.00 C ATOM 246 CG ASP A 17 3.263 13.457 -15.200 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.676 13.659 -14.115 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.122 12.565 -15.357 1.00 0.00 O ATOM 0 H ASP A 17 1.074 16.109 -15.309 1.00 0.00 H new ATOM 0 HA ASP A 17 4.013 16.040 -15.673 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.900 14.109 -16.714 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.580 14.106 -17.214 1.00 0.00 H new ATOM 253 N SER A 18 3.540 16.338 -18.366 1.00 0.00 N ATOM 254 CA SER A 18 3.427 17.056 -19.630 1.00 0.00 C ATOM 255 C SER A 18 2.309 16.474 -20.489 1.00 0.00 C ATOM 256 O SER A 18 2.636 15.514 -21.187 1.00 0.00 O ATOM 257 CB SER A 18 4.753 17.001 -20.392 1.00 0.00 C ATOM 258 OG SER A 18 5.543 18.147 -20.125 1.00 0.00 O ATOM 0 H SER A 18 4.231 15.588 -18.367 1.00 0.00 H new ATOM 0 HA SER A 18 3.186 18.096 -19.408 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.302 16.103 -20.108 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.558 16.931 -21.462 1.00 0.00 H new ATOM 263 N GLY A 19 1.167 16.460 -19.768 1.00 0.00 N ATOM 264 CA GLY A 19 0.249 15.338 -19.834 1.00 0.00 C ATOM 265 C GLY A 19 0.907 14.081 -20.367 1.00 0.00 C ATOM 266 O GLY A 19 0.736 13.728 -21.535 1.00 0.00 O ATOM 0 H GLY A 19 0.874 17.212 -19.144 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.151 15.141 -18.839 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.595 15.600 -20.471 1.00 0.00 H new ATOM 270 N THR A 20 1.664 13.401 -19.511 1.00 0.00 N ATOM 271 CA THR A 20 2.352 12.178 -19.903 1.00 0.00 C ATOM 272 C THR A 20 2.594 11.273 -18.700 1.00 0.00 C ATOM 273 O THR A 20 2.981 11.739 -17.628 1.00 0.00 O ATOM 274 CB THR A 20 3.701 12.485 -20.580 1.00 0.00 C ATOM 275 OG1 THR A 20 4.428 11.270 -20.797 1.00 0.00 O ATOM 276 CG2 THR A 20 4.531 13.433 -19.728 1.00 0.00 C ATOM 0 H THR A 20 1.816 13.677 -18.541 1.00 0.00 H new ATOM 0 HA THR A 20 1.705 11.666 -20.615 1.00 0.00 H new ATOM 0 HB THR A 20 3.501 12.964 -21.538 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.284 11.474 -21.229 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.479 13.635 -20.227 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.988 14.368 -19.589 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.722 12.977 -18.757 1.00 0.00 H new ATOM 284 N CYS A 21 2.364 9.978 -18.884 1.00 0.00 N ATOM 285 CA CYS A 21 2.557 9.007 -17.814 1.00 0.00 C ATOM 286 C CYS A 21 3.424 7.843 -18.286 1.00 0.00 C ATOM 287 O CYS A 21 3.966 7.867 -19.392 1.00 0.00 O ATOM 288 CB CYS A 21 1.206 8.484 -17.322 1.00 0.00 C ATOM 289 SG CYS A 21 -0.038 9.785 -17.044 1.00 0.00 S ATOM 0 H CYS A 21 2.043 9.576 -19.765 1.00 0.00 H new ATOM 0 HA CYS A 21 3.067 9.507 -16.991 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.816 7.773 -18.051 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.357 7.936 -16.392 1.00 0.00 H new ATOM 294 N ASP A 22 3.550 6.826 -17.441 1.00 0.00 N ATOM 295 CA ASP A 22 4.350 5.652 -17.771 1.00 0.00 C ATOM 296 C ASP A 22 3.877 4.434 -16.984 1.00 0.00 C ATOM 297 O ASP A 22 3.211 3.552 -17.526 1.00 0.00 O ATOM 298 CB ASP A 22 5.828 5.918 -17.483 1.00 0.00 C ATOM 299 CG ASP A 22 6.646 6.071 -18.751 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.390 5.322 -19.716 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.543 6.940 -18.777 1.00 0.00 O ATOM 0 H ASP A 22 3.108 6.791 -16.522 1.00 0.00 H new ATOM 0 HA ASP A 22 4.227 5.446 -18.834 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.921 6.823 -16.882 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.233 5.098 -16.889 1.00 0.00 H new ATOM 306 N TYR A 23 4.227 4.391 -15.703 1.00 0.00 N ATOM 307 CA TYR A 23 3.841 3.279 -14.842 1.00 0.00 C ATOM 308 C TYR A 23 2.326 3.220 -14.675 1.00 0.00 C ATOM 309 O TYR A 23 1.762 2.161 -14.400 1.00 0.00 O ATOM 310 CB TYR A 23 4.512 3.410 -13.473 1.00 0.00 C ATOM 311 CG TYR A 23 5.979 3.769 -13.550 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.879 2.955 -14.226 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.464 4.923 -12.947 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.220 3.278 -14.297 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.803 5.255 -13.014 1.00 0.00 C ATOM 316 CZ TYR A 23 8.677 4.429 -13.690 1.00 0.00 C ATOM 317 OH TYR A 23 10.012 4.756 -13.760 1.00 0.00 O ATOM 0 H TYR A 23 4.777 5.113 -15.238 1.00 0.00 H new ATOM 0 HA TYR A 23 4.172 2.354 -15.315 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.990 4.171 -12.893 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.405 2.469 -12.933 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.524 2.054 -14.704 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.782 5.572 -12.417 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.907 2.633 -14.825 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.164 6.156 -12.540 1.00 0.00 H new ATOM 0 HH TYR A 23 10.168 5.597 -13.282 1.00 0.00 H new ATOM 327 N MET A 24 1.673 4.365 -14.844 1.00 0.00 N ATOM 328 CA MET A 24 0.223 4.444 -14.714 1.00 0.00 C ATOM 329 C MET A 24 -0.465 3.589 -15.774 1.00 0.00 C ATOM 330 O MET A 24 -1.425 2.875 -15.482 1.00 0.00 O ATOM 331 CB MET A 24 -0.243 5.896 -14.832 1.00 0.00 C ATOM 332 CG MET A 24 0.070 6.736 -13.604 1.00 0.00 C ATOM 333 SD MET A 24 1.713 7.476 -13.670 1.00 0.00 S ATOM 334 CE MET A 24 2.617 6.392 -12.567 1.00 0.00 C ATOM 0 H MET A 24 2.125 5.251 -15.071 1.00 0.00 H new ATOM 0 HA MET A 24 -0.050 4.062 -13.730 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.229 6.351 -15.703 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.319 5.911 -15.008 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.676 7.525 -13.508 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.008 6.113 -12.713 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.603 6.188 -12.984 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.727 6.872 -11.594 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.072 5.455 -12.450 1.00 0.00 H new ATOM 344 N TYR A 25 0.030 3.668 -17.004 1.00 0.00 N ATOM 345 CA TYR A 25 -0.539 2.903 -18.107 1.00 0.00 C ATOM 346 C TYR A 25 -0.316 1.408 -17.906 1.00 0.00 C ATOM 347 O TYR A 25 -0.884 0.582 -18.621 1.00 0.00 O ATOM 348 CB TYR A 25 0.077 3.349 -19.435 1.00 0.00 C ATOM 349 CG TYR A 25 -0.508 4.635 -19.972 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.485 5.801 -19.216 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.084 4.685 -21.236 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.019 6.978 -19.703 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.619 5.858 -21.731 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.584 7.002 -20.961 1.00 0.00 C ATOM 355 OH TYR A 25 -2.117 8.172 -21.450 1.00 0.00 O ATOM 0 H TYR A 25 0.824 4.254 -17.262 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.612 3.091 -18.131 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.152 3.476 -19.303 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.063 2.560 -20.174 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.042 5.786 -18.231 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.114 3.791 -21.841 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.994 7.875 -19.102 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.062 5.880 -22.716 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.474 8.018 -22.350 1.00 0.00 H new ATOM 365 N SER A 26 0.516 1.066 -16.927 1.00 0.00 N ATOM 366 CA SER A 26 0.818 -0.329 -16.633 1.00 0.00 C ATOM 367 C SER A 26 -0.222 -0.923 -15.688 1.00 0.00 C ATOM 368 O SER A 26 0.085 -1.799 -14.879 1.00 0.00 O ATOM 369 CB SER A 26 2.213 -0.452 -16.016 1.00 0.00 C ATOM 370 OG SER A 26 2.764 -1.736 -16.253 1.00 0.00 O ATOM 0 H SER A 26 0.993 1.737 -16.324 1.00 0.00 H new ATOM 0 HA SER A 26 0.792 -0.885 -17.570 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.868 0.311 -16.435 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.157 -0.269 -14.943 1.00 0.00 H new ATOM 0 HG SER A 26 2.445 -2.075 -17.115 1.00 0.00 H new ATOM 376 N HIS A 27 -1.455 -0.439 -15.797 1.00 0.00 N ATOM 377 CA HIS A 27 -2.543 -0.921 -14.953 1.00 0.00 C ATOM 378 C HIS A 27 -2.179 -0.800 -13.476 1.00 0.00 C ATOM 379 O HIS A 27 -2.269 -1.770 -12.722 1.00 0.00 O ATOM 380 CB HIS A 27 -2.873 -2.375 -15.291 1.00 0.00 C ATOM 381 CG HIS A 27 -4.228 -2.807 -14.820 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.587 -4.130 -14.672 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.313 -2.082 -14.460 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.835 -4.200 -14.244 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.298 -2.971 -14.107 1.00 0.00 N ATOM 0 H HIS A 27 -1.726 0.286 -16.461 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.420 -0.303 -15.145 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.812 -2.511 -16.371 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.119 -3.023 -14.845 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.390 -1.005 -14.452 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.383 -5.108 -14.041 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.235 -2.722 -13.790 1.00 0.00 H new ATOM 393 N CYS A 28 -1.767 0.396 -13.069 1.00 0.00 N ATOM 394 CA CYS A 28 -1.389 0.644 -11.683 1.00 0.00 C ATOM 395 C CYS A 28 -2.326 1.659 -11.036 1.00 0.00 C ATOM 396 O CYS A 28 -2.418 1.743 -9.811 1.00 0.00 O ATOM 397 CB CYS A 28 0.054 1.147 -11.609 1.00 0.00 C ATOM 398 SG CYS A 28 0.965 0.580 -10.137 1.00 0.00 S ATOM 0 H CYS A 28 -1.686 1.209 -13.680 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.468 -0.296 -11.137 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.588 0.820 -12.501 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.049 2.237 -11.622 1.00 0.00 H new ATOM 403 N PHE A 29 -3.021 2.428 -11.868 1.00 0.00 N ATOM 404 CA PHE A 29 -3.952 3.438 -11.378 1.00 0.00 C ATOM 405 C PHE A 29 -5.378 3.124 -11.820 1.00 0.00 C ATOM 406 O PHE A 29 -6.344 3.547 -11.186 1.00 0.00 O ATOM 407 CB PHE A 29 -3.544 4.825 -11.881 1.00 0.00 C ATOM 408 CG PHE A 29 -2.421 5.441 -11.097 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.223 4.765 -10.930 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.563 6.696 -10.527 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.188 5.329 -10.208 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.531 7.265 -9.804 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.342 6.581 -9.645 1.00 0.00 C ATOM 0 H PHE A 29 -2.957 2.371 -12.884 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.918 3.429 -10.289 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.248 4.750 -12.927 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.410 5.486 -11.841 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.097 3.786 -11.369 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.490 7.236 -10.649 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.740 4.791 -10.084 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.655 8.244 -9.364 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.466 7.024 -9.082 1.00 0.00 H new ATOM 423 N GLY A 30 -5.502 2.378 -12.913 1.00 0.00 N ATOM 424 CA GLY A 30 -6.813 2.020 -13.423 1.00 0.00 C ATOM 425 C GLY A 30 -7.280 2.949 -14.525 1.00 0.00 C ATOM 426 O GLY A 30 -8.481 3.099 -14.753 1.00 0.00 O ATOM 0 H GLY A 30 -4.718 2.015 -13.455 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.786 0.998 -13.801 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.535 2.039 -12.606 1.00 0.00 H new ATOM 430 N VAL A 31 -6.330 3.576 -15.211 1.00 0.00 N ATOM 431 CA VAL A 31 -6.651 4.496 -16.295 1.00 0.00 C ATOM 432 C VAL A 31 -6.443 3.838 -17.655 1.00 0.00 C ATOM 433 O VAL A 31 -7.165 4.121 -18.611 1.00 0.00 O ATOM 434 CB VAL A 31 -5.794 5.774 -16.220 1.00 0.00 C ATOM 435 CG1 VAL A 31 -6.086 6.538 -14.937 1.00 0.00 C ATOM 436 CG2 VAL A 31 -4.316 5.430 -16.320 1.00 0.00 C ATOM 0 H VAL A 31 -5.332 3.463 -15.035 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.701 4.764 -16.181 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.053 6.415 -17.063 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.472 7.438 -14.901 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -7.139 6.817 -14.911 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.856 5.908 -14.078 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.725 6.344 -16.265 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.040 4.770 -15.498 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.122 4.929 -17.269 1.00 0.00 H new ATOM 446 N LYS A 32 -5.451 2.958 -17.734 1.00 0.00 N ATOM 447 CA LYS A 32 -5.148 2.256 -18.975 1.00 0.00 C ATOM 448 C LYS A 32 -6.368 1.495 -19.482 1.00 0.00 C ATOM 449 O LYS A 32 -6.933 0.662 -18.772 1.00 0.00 O ATOM 450 CB LYS A 32 -3.980 1.289 -18.766 1.00 0.00 C ATOM 451 CG LYS A 32 -3.604 0.511 -20.015 1.00 0.00 C ATOM 452 CD LYS A 32 -2.643 1.295 -20.893 1.00 0.00 C ATOM 453 CE LYS A 32 -3.372 2.345 -21.718 1.00 0.00 C ATOM 454 NZ LYS A 32 -2.811 2.457 -23.093 1.00 0.00 N ATOM 0 H LYS A 32 -4.843 2.714 -16.952 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.868 2.997 -19.723 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.111 1.851 -18.423 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.238 0.586 -17.974 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.147 -0.437 -19.730 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.504 0.274 -20.582 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.891 1.778 -20.270 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.115 0.611 -21.557 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.430 2.090 -21.777 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.304 3.311 -21.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.051 3.387 -23.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.777 2.352 -23.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.213 1.709 -23.694 1.00 0.00 H new ATOM 468 N HIS A 33 -6.770 1.784 -20.716 1.00 0.00 N ATOM 469 CA HIS A 33 -7.923 1.124 -21.319 1.00 0.00 C ATOM 470 C HIS A 33 -7.647 -0.361 -21.536 1.00 0.00 C ATOM 471 O HIS A 33 -6.577 -0.740 -22.013 1.00 0.00 O ATOM 472 CB HIS A 33 -8.280 1.789 -22.649 1.00 0.00 C ATOM 473 CG HIS A 33 -8.787 3.190 -22.501 1.00 0.00 C ATOM 474 ND1 HIS A 33 -9.644 3.578 -21.493 1.00 0.00 N ATOM 475 CD2 HIS A 33 -8.552 4.299 -23.240 1.00 0.00 C ATOM 476 CE1 HIS A 33 -9.915 4.865 -21.619 1.00 0.00 C ATOM 477 NE2 HIS A 33 -9.265 5.326 -22.672 1.00 0.00 N ATOM 0 H HIS A 33 -6.315 2.470 -21.318 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.766 1.222 -20.635 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.399 1.796 -23.290 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.037 1.189 -23.154 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -7.921 4.364 -24.114 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -10.558 5.442 -20.971 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.289 6.289 -23.009 1.00 0.00 H new ATOM 485 N SER A 34 -8.619 -1.196 -21.184 1.00 0.00 N ATOM 486 CA SER A 34 -8.479 -2.640 -21.336 1.00 0.00 C ATOM 487 C SER A 34 -9.292 -3.142 -22.525 1.00 0.00 C ATOM 488 O SER A 34 -9.948 -4.180 -22.448 1.00 0.00 O ATOM 489 CB SER A 34 -8.926 -3.354 -20.060 1.00 0.00 C ATOM 490 OG SER A 34 -8.569 -4.725 -20.091 1.00 0.00 O ATOM 0 H SER A 34 -9.512 -0.898 -20.792 1.00 0.00 H new ATOM 0 HA SER A 34 -7.427 -2.861 -21.518 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.470 -2.876 -19.193 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.006 -3.259 -19.945 1.00 0.00 H new ATOM 0 HG SER A 34 -8.895 -5.129 -20.922 1.00 0.00 H new ATOM 496 N SER A 35 -9.243 -2.396 -23.625 1.00 0.00 N ATOM 497 CA SER A 35 -9.977 -2.763 -24.830 1.00 0.00 C ATOM 498 C SER A 35 -9.331 -3.962 -25.516 1.00 0.00 C ATOM 499 O SER A 35 -8.590 -3.812 -26.486 1.00 0.00 O ATOM 500 CB SER A 35 -10.036 -1.578 -25.797 1.00 0.00 C ATOM 501 OG SER A 35 -10.893 -1.855 -26.891 1.00 0.00 O ATOM 0 H SER A 35 -8.703 -1.535 -23.706 1.00 0.00 H new ATOM 0 HA SER A 35 -10.991 -3.037 -24.539 1.00 0.00 H new ATOM 0 HB2 SER A 35 -10.389 -0.692 -25.270 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.034 -1.353 -26.163 1.00 0.00 H new ATOM 0 HG SER A 35 -10.915 -1.082 -27.493 1.00 0.00 H new ATOM 507 N GLY A 36 -9.620 -5.155 -25.004 1.00 0.00 N ATOM 508 CA GLY A 36 -9.060 -6.364 -25.579 1.00 0.00 C ATOM 509 C GLY A 36 -9.583 -7.620 -24.912 1.00 0.00 C ATOM 510 O GLY A 36 -10.240 -7.552 -23.874 1.00 0.00 O ATOM 0 H GLY A 36 -10.232 -5.305 -24.202 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -9.293 -6.398 -26.643 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -7.974 -6.335 -25.491 1.00 0.00 H new ATOM 514 N GLY A 37 -9.294 -8.772 -25.510 1.00 0.00 N ATOM 515 CA GLY A 37 -9.749 -10.032 -24.954 1.00 0.00 C ATOM 516 C GLY A 37 -8.613 -10.862 -24.390 1.00 0.00 C ATOM 517 O GLY A 37 -8.260 -10.730 -23.219 1.00 0.00 O ATOM 0 H GLY A 37 -8.752 -8.854 -26.370 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.477 -9.836 -24.167 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.262 -10.603 -25.728 1.00 0.00 H new ATOM 521 N GLY A 38 -8.038 -11.722 -25.226 1.00 0.00 N ATOM 522 CA GLY A 38 -6.943 -12.565 -24.786 1.00 0.00 C ATOM 523 C GLY A 38 -7.421 -13.794 -24.039 1.00 0.00 C ATOM 524 O GLY A 38 -8.610 -13.936 -23.760 1.00 0.00 O ATOM 0 H GLY A 38 -8.312 -11.849 -26.200 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -6.357 -12.875 -25.651 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -6.280 -11.987 -24.142 1.00 0.00 H new ATOM 528 N GLY A 39 -6.491 -14.688 -23.716 1.00 0.00 N ATOM 529 CA GLY A 39 -6.844 -15.901 -23.002 1.00 0.00 C ATOM 530 C GLY A 39 -5.627 -16.703 -22.585 1.00 0.00 C ATOM 531 O GLY A 39 -5.482 -17.063 -21.417 1.00 0.00 O ATOM 0 H GLY A 39 -5.500 -14.594 -23.936 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.425 -15.642 -22.117 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.483 -16.518 -23.634 1.00 0.00 H new ATOM 535 N SER A 40 -4.750 -16.987 -23.544 1.00 0.00 N ATOM 536 CA SER A 40 -3.543 -17.757 -23.272 1.00 0.00 C ATOM 537 C SER A 40 -2.297 -16.892 -23.439 1.00 0.00 C ATOM 538 O SER A 40 -1.314 -17.311 -24.051 1.00 0.00 O ATOM 539 CB SER A 40 -3.465 -18.969 -24.202 1.00 0.00 C ATOM 540 OG SER A 40 -2.738 -20.027 -23.601 1.00 0.00 O ATOM 0 H SER A 40 -4.854 -16.695 -24.516 1.00 0.00 H new ATOM 0 HA SER A 40 -3.588 -18.103 -22.239 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.471 -19.308 -24.447 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.988 -18.682 -25.139 1.00 0.00 H new ATOM 0 HG SER A 40 -2.704 -20.790 -24.215 1.00 0.00 H new ATOM 546 N TYR A 41 -2.347 -15.683 -22.892 1.00 0.00 N ATOM 547 CA TYR A 41 -1.224 -14.756 -22.983 1.00 0.00 C ATOM 548 C TYR A 41 -0.422 -14.744 -21.685 1.00 0.00 C ATOM 549 O TYR A 41 -0.914 -15.152 -20.633 1.00 0.00 O ATOM 550 CB TYR A 41 -1.725 -13.346 -23.299 1.00 0.00 C ATOM 551 CG TYR A 41 -0.736 -12.515 -24.085 1.00 0.00 C ATOM 552 CD1 TYR A 41 -0.744 -12.521 -25.475 1.00 0.00 C ATOM 553 CD2 TYR A 41 0.207 -11.725 -23.440 1.00 0.00 C ATOM 554 CE1 TYR A 41 0.157 -11.764 -26.198 1.00 0.00 C ATOM 555 CE2 TYR A 41 1.111 -10.964 -24.154 1.00 0.00 C ATOM 556 CZ TYR A 41 1.083 -10.987 -25.533 1.00 0.00 C ATOM 557 OH TYR A 41 1.983 -10.231 -26.249 1.00 0.00 O ATOM 0 H TYR A 41 -3.152 -15.321 -22.381 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.572 -15.092 -23.789 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.655 -13.418 -23.862 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.956 -12.834 -22.365 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.467 -13.128 -25.999 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.234 -11.706 -22.360 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.137 -11.780 -27.278 1.00 0.00 H new ATOM 0 HE2 TYR A 41 1.836 -10.354 -23.636 1.00 0.00 H new ATOM 0 HH TYR A 41 2.564 -9.742 -25.630 1.00 0.00 H new ATOM 567 N HIS A 42 0.819 -14.273 -21.769 1.00 0.00 N ATOM 568 CA HIS A 42 1.691 -14.206 -20.602 1.00 0.00 C ATOM 569 C HIS A 42 1.630 -12.826 -19.956 1.00 0.00 C ATOM 570 O HIS A 42 2.638 -12.309 -19.474 1.00 0.00 O ATOM 571 CB HIS A 42 3.131 -14.534 -20.996 1.00 0.00 C ATOM 572 CG HIS A 42 3.918 -15.189 -19.903 1.00 0.00 C ATOM 573 ND1 HIS A 42 5.163 -14.752 -19.505 1.00 0.00 N ATOM 574 CD2 HIS A 42 3.628 -16.256 -19.121 1.00 0.00 C ATOM 575 CE1 HIS A 42 5.606 -15.521 -18.527 1.00 0.00 C ATOM 576 NE2 HIS A 42 4.693 -16.441 -18.274 1.00 0.00 N ATOM 0 H HIS A 42 1.242 -13.933 -22.632 1.00 0.00 H new ATOM 0 HA HIS A 42 1.344 -14.942 -19.877 1.00 0.00 H new ATOM 0 HB2 HIS A 42 3.120 -15.189 -21.867 1.00 0.00 H new ATOM 0 HB3 HIS A 42 3.635 -13.615 -21.295 1.00 0.00 H new ATOM 0 HD2 HIS A 42 2.727 -16.851 -19.157 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.554 -15.415 -18.020 1.00 0.00 H new ATOM 0 HE2 HIS A 42 4.767 -17.170 -17.565 1.00 0.00 H new ATOM 584 N CYS A 43 0.440 -12.233 -19.951 1.00 0.00 N ATOM 585 CA CYS A 43 0.247 -10.911 -19.366 1.00 0.00 C ATOM 586 C CYS A 43 -0.063 -11.017 -17.875 1.00 0.00 C ATOM 587 O CYS A 43 0.560 -10.316 -17.079 1.00 0.00 O ATOM 588 CB CYS A 43 -0.886 -10.174 -20.083 1.00 0.00 C ATOM 589 SG CYS A 43 -0.875 -8.370 -19.831 1.00 0.00 S ATOM 0 H CYS A 43 -0.405 -12.647 -20.345 1.00 0.00 H new ATOM 0 HA CYS A 43 1.172 -10.348 -19.488 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.821 -10.381 -21.151 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.840 -10.573 -19.738 1.00 0.00 H new TER 594 CYS A 43 HETATM 595 C1 NAG A 101 6.056 19.361 -20.593 1.00 0.00 C HETATM 596 C2 NAG A 101 6.482 20.318 -19.479 1.00 0.00 C HETATM 597 C3 NAG A 101 6.937 21.642 -20.101 1.00 0.00 C HETATM 598 C4 NAG A 101 8.009 21.346 -21.155 1.00 0.00 C HETATM 599 C5 NAG A 101 7.467 20.310 -22.143 1.00 0.00 C HETATM 600 C6 NAG A 101 8.521 20.033 -23.217 1.00 0.00 C HETATM 601 C7 NAG A 101 5.156 19.769 -17.510 1.00 0.00 C HETATM 602 C8 NAG A 101 3.992 20.020 -16.587 1.00 0.00 C HETATM 603 N2 NAG A 101 5.351 20.563 -18.581 1.00 0.00 N HETATM 604 O3 NAG A 101 7.481 22.494 -19.092 1.00 0.00 O HETATM 605 O4 NAG A 101 8.341 22.545 -21.856 1.00 0.00 O HETATM 606 O5 NAG A 101 7.161 19.100 -21.454 1.00 0.00 O HETATM 607 O6 NAG A 101 8.014 19.070 -24.144 1.00 0.00 O HETATM 608 O7 NAG A 101 5.918 18.853 -17.288 1.00 0.00 O HETATM 0 HO6 NAG A 101 7.328 18.524 -23.706 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.276 22.505 -22.148 1.00 0.00 H new HETATM 0 HO3 NAG A 101 7.771 23.338 -19.498 1.00 0.00 H new HETATM 0 HN2 NAG A 101 4.711 21.335 -18.767 1.00 0.00 H new HETATM 0 H83 NAG A 101 4.074 21.020 -16.161 1.00 0.00 H new HETATM 0 H82 NAG A 101 3.060 19.940 -17.147 1.00 0.00 H new HETATM 0 H81 NAG A 101 3.998 19.282 -15.785 1.00 0.00 H new HETATM 0 H62 NAG A 101 8.776 20.956 -23.738 1.00 0.00 H new HETATM 0 H61 NAG A 101 9.437 19.663 -22.756 1.00 0.00 H new HETATM 0 H5 NAG A 101 6.561 20.696 -22.610 1.00 0.00 H new HETATM 0 H4 NAG A 101 8.903 20.958 -20.667 1.00 0.00 H new HETATM 0 H3 NAG A 101 6.086 22.143 -20.562 1.00 0.00 H new HETATM 0 H2 NAG A 101 7.302 19.877 -18.912 1.00 0.00 H new HETATM 623 C1 NAG A 102 0.387 -6.982 -19.176 1.00 0.00 C HETATM 624 C2 NAG A 102 1.167 -6.044 -18.253 1.00 0.00 C HETATM 625 C3 NAG A 102 1.741 -4.890 -19.081 1.00 0.00 C HETATM 626 C4 NAG A 102 2.543 -5.474 -20.249 1.00 0.00 C HETATM 627 C5 NAG A 102 1.658 -6.456 -21.021 1.00 0.00 C HETATM 628 C6 NAG A 102 2.442 -7.020 -22.208 1.00 0.00 C HETATM 629 C7 NAG A 102 0.123 -6.164 -16.055 1.00 0.00 C HETATM 630 C8 NAG A 102 -0.798 -5.616 -14.996 1.00 0.00 C HETATM 631 N2 NAG A 102 0.272 -5.512 -17.225 1.00 0.00 N HETATM 632 O3 NAG A 102 2.597 -4.086 -18.267 1.00 0.00 O HETATM 633 O4 NAG A 102 2.962 -4.423 -21.119 1.00 0.00 O HETATM 634 O5 NAG A 102 1.260 -7.524 -20.164 1.00 0.00 O HETATM 635 O6 NAG A 102 1.616 -7.932 -22.934 1.00 0.00 O HETATM 636 O7 NAG A 102 0.732 -7.194 -15.855 1.00 0.00 O HETATM 0 HO6 NAG A 102 0.918 -8.283 -22.343 1.00 0.00 H new HETATM 0 HO4 NAG A 102 3.809 -4.670 -21.546 1.00 0.00 H new HETATM 0 HO3 NAG A 102 2.962 -3.351 -18.803 1.00 0.00 H new HETATM 0 HN2 NAG A 102 -0.240 -4.646 -17.394 1.00 0.00 H new HETATM 0 H83 NAG A 102 -0.462 -4.622 -14.701 1.00 0.00 H new HETATM 0 H82 NAG A 102 -1.812 -5.554 -15.392 1.00 0.00 H new HETATM 0 H81 NAG A 102 -0.787 -6.275 -14.128 1.00 0.00 H new HETATM 0 H62 NAG A 102 2.768 -6.210 -22.860 1.00 0.00 H new HETATM 0 H61 NAG A 102 3.340 -7.527 -21.856 1.00 0.00 H new HETATM 0 H5 NAG A 102 0.771 -5.935 -21.381 1.00 0.00 H new HETATM 0 H4 NAG A 102 3.422 -5.992 -19.866 1.00 0.00 H new HETATM 0 H3 NAG A 102 0.929 -4.269 -19.459 1.00 0.00 H new HETATM 0 H2 NAG A 102 1.979 -6.591 -17.774 1.00 0.00 H new