USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 454 hydrogens (0 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 42 ASN : amide:sc= 0.153 K(o=-1.1,f=-7.5!) USER MOD Set 1.2: A 47 GLN : amide:sc= -1.26! K(o=-1.1!,f=0.017) USER MOD Set 2.1: A 15 TYR OH : rot -8:sc= -0.327 USER MOD Set 2.2: A 40 TYR OH : rot -30:sc=-0.00386 USER MOD Set 3.1: A 23 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl -160:sc= -0.138 (180deg=-0.641) USER MOD Single : A 5 THR OG1 : rot -123:sc= 1.28 USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= -0.0381 (180deg=-0.3) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0106 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 170:sc= -0.474 USER MOD Single : A 16 GLN : amide:sc= -0.0165 X(o=-0.016,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.122 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 89:sc= 1.2 USER MOD Single : A 29 THR OG1 : rot -66:sc= 0.275 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.43! K(o=-1.4!,f=-0.075) USER MOD Single : A 37 SER OG : rot 96:sc= 1.3 USER MOD Single : A 38 GLN : amide:sc= -1.42! K(o=-1.4!,f=-0.041) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc=-0.00418 USER MOD Single : A 43 SER OG : rot -116:sc= 0.519 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.586 -3.878 -3.391 1.00 0.00 N ATOM 2 CA GLY A 1 -27.674 -2.408 -3.232 1.00 0.00 C ATOM 3 C GLY A 1 -26.451 -1.841 -2.542 1.00 0.00 C ATOM 4 O GLY A 1 -26.280 -2.024 -1.336 1.00 0.00 O ATOM 0 H1 GLY A 1 -28.442 -4.228 -3.867 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.750 -4.116 -3.962 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.504 -4.324 -2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.787 -1.943 -4.211 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.565 -2.158 -2.656 1.00 0.00 H new ATOM 10 N ALA A 2 -25.598 -1.168 -3.314 1.00 0.00 N ATOM 11 CA ALA A 2 -24.379 -0.543 -2.794 1.00 0.00 C ATOM 12 C ALA A 2 -23.506 -1.556 -2.057 1.00 0.00 C ATOM 13 O ALA A 2 -23.116 -1.343 -0.910 1.00 0.00 O ATOM 14 CB ALA A 2 -24.720 0.635 -1.890 1.00 0.00 C ATOM 0 H ALA A 2 -25.731 -1.040 -4.317 1.00 0.00 H new ATOM 0 HA ALA A 2 -23.808 -0.170 -3.644 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -23.800 1.084 -1.515 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -25.282 1.378 -2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -25.322 0.287 -1.051 1.00 0.00 H new ATOM 20 N MET A 3 -23.203 -2.657 -2.727 1.00 0.00 N ATOM 21 CA MET A 3 -22.406 -3.718 -2.120 1.00 0.00 C ATOM 22 C MET A 3 -21.372 -4.252 -3.104 1.00 0.00 C ATOM 23 O MET A 3 -20.832 -5.342 -2.922 1.00 0.00 O ATOM 24 CB MET A 3 -23.300 -4.859 -1.631 1.00 0.00 C ATOM 25 CG MET A 3 -24.065 -5.565 -2.739 1.00 0.00 C ATOM 26 SD MET A 3 -25.065 -6.937 -2.132 1.00 0.00 S ATOM 27 CE MET A 3 -23.796 -8.046 -1.522 1.00 0.00 C ATOM 0 H MET A 3 -23.494 -2.841 -3.687 1.00 0.00 H new ATOM 0 HA MET A 3 -21.884 -3.292 -1.263 1.00 0.00 H new ATOM 0 HB2 MET A 3 -22.684 -5.590 -1.106 1.00 0.00 H new ATOM 0 HB3 MET A 3 -24.012 -4.464 -0.907 1.00 0.00 H new ATOM 0 HG2 MET A 3 -24.710 -4.846 -3.244 1.00 0.00 H new ATOM 0 HG3 MET A 3 -23.359 -5.936 -3.482 1.00 0.00 H new ATOM 0 HE1 MET A 3 -24.200 -9.056 -1.447 1.00 0.00 H new ATOM 0 HE2 MET A 3 -22.950 -8.044 -2.209 1.00 0.00 H new ATOM 0 HE3 MET A 3 -23.465 -7.714 -0.538 1.00 0.00 H new ATOM 37 N GLY A 4 -21.099 -3.476 -4.143 1.00 0.00 N ATOM 38 CA GLY A 4 -20.120 -3.875 -5.136 1.00 0.00 C ATOM 39 C GLY A 4 -18.693 -3.668 -4.664 1.00 0.00 C ATOM 40 O GLY A 4 -17.888 -3.034 -5.345 1.00 0.00 O ATOM 0 H GLY A 4 -21.540 -2.573 -4.317 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.268 -4.926 -5.385 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.283 -3.305 -6.051 1.00 0.00 H new ATOM 44 N THR A 5 -18.383 -4.202 -3.493 1.00 0.00 N ATOM 45 CA THR A 5 -17.063 -4.067 -2.914 1.00 0.00 C ATOM 46 C THR A 5 -16.092 -5.059 -3.542 1.00 0.00 C ATOM 47 O THR A 5 -16.338 -6.268 -3.560 1.00 0.00 O ATOM 48 CB THR A 5 -17.110 -4.296 -1.396 1.00 0.00 C ATOM 49 OG1 THR A 5 -18.150 -3.499 -0.812 1.00 0.00 O ATOM 50 CG2 THR A 5 -15.777 -3.954 -0.746 1.00 0.00 C ATOM 0 H THR A 5 -19.038 -4.738 -2.923 1.00 0.00 H new ATOM 0 HA THR A 5 -16.717 -3.053 -3.114 1.00 0.00 H new ATOM 0 HB THR A 5 -17.316 -5.352 -1.221 1.00 0.00 H new ATOM 0 HG1 THR A 5 -17.768 -2.918 -0.121 1.00 0.00 H new ATOM 0 HG21 THR A 5 -15.841 -4.126 0.328 1.00 0.00 H new ATOM 0 HG22 THR A 5 -14.994 -4.584 -1.168 1.00 0.00 H new ATOM 0 HG23 THR A 5 -15.540 -2.907 -0.932 1.00 0.00 H new ATOM 58 N LYS A 6 -14.994 -4.540 -4.057 1.00 0.00 N ATOM 59 CA LYS A 6 -13.974 -5.370 -4.681 1.00 0.00 C ATOM 60 C LYS A 6 -12.805 -5.536 -3.730 1.00 0.00 C ATOM 61 O LYS A 6 -12.234 -6.618 -3.590 1.00 0.00 O ATOM 62 CB LYS A 6 -13.482 -4.732 -5.982 1.00 0.00 C ATOM 63 CG LYS A 6 -12.572 -5.638 -6.801 1.00 0.00 C ATOM 64 CD LYS A 6 -13.292 -6.906 -7.242 1.00 0.00 C ATOM 65 CE LYS A 6 -12.362 -7.858 -7.981 1.00 0.00 C ATOM 66 NZ LYS A 6 -11.226 -8.300 -7.129 1.00 0.00 N ATOM 0 H LYS A 6 -14.782 -3.542 -4.057 1.00 0.00 H new ATOM 0 HA LYS A 6 -14.409 -6.343 -4.909 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.344 -4.453 -6.588 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.947 -3.812 -5.746 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.214 -5.098 -7.678 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.695 -5.904 -6.210 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.708 -7.409 -6.369 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.130 -6.642 -7.888 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.926 -8.729 -8.315 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.976 -7.367 -8.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.767 -9.125 -7.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.537 -7.526 -7.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.579 -8.558 -6.185 1.00 0.00 H new ATOM 80 N TYR A 7 -12.464 -4.443 -3.079 1.00 0.00 N ATOM 81 CA TYR A 7 -11.349 -4.405 -2.161 1.00 0.00 C ATOM 82 C TYR A 7 -11.859 -4.182 -0.748 1.00 0.00 C ATOM 83 O TYR A 7 -12.652 -3.267 -0.511 1.00 0.00 O ATOM 84 CB TYR A 7 -10.392 -3.281 -2.553 1.00 0.00 C ATOM 85 CG TYR A 7 -9.750 -3.472 -3.908 1.00 0.00 C ATOM 86 CD1 TYR A 7 -8.508 -4.081 -4.034 1.00 0.00 C ATOM 87 CD2 TYR A 7 -10.391 -3.039 -5.061 1.00 0.00 C ATOM 88 CE1 TYR A 7 -7.922 -4.249 -5.274 1.00 0.00 C ATOM 89 CE2 TYR A 7 -9.813 -3.205 -6.302 1.00 0.00 C ATOM 90 CZ TYR A 7 -8.580 -3.808 -6.403 1.00 0.00 C ATOM 91 OH TYR A 7 -8.004 -3.967 -7.642 1.00 0.00 O ATOM 0 H TYR A 7 -12.955 -3.554 -3.173 1.00 0.00 H new ATOM 0 HA TYR A 7 -10.816 -5.355 -2.204 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -10.935 -2.336 -2.548 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -9.610 -3.203 -1.798 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.993 -4.428 -3.150 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.358 -2.564 -4.985 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -6.955 -4.723 -5.359 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.325 -2.864 -7.190 1.00 0.00 H new ATOM 0 HH TYR A 7 -8.600 -3.603 -8.329 1.00 0.00 H new ATOM 101 N ALA A 8 -11.434 -5.026 0.174 1.00 0.00 N ATOM 102 CA ALA A 8 -11.806 -4.884 1.571 1.00 0.00 C ATOM 103 C ALA A 8 -10.623 -4.341 2.354 1.00 0.00 C ATOM 104 O ALA A 8 -9.614 -3.965 1.753 1.00 0.00 O ATOM 105 CB ALA A 8 -12.266 -6.220 2.138 1.00 0.00 C ATOM 0 H ALA A 8 -10.827 -5.822 -0.021 1.00 0.00 H new ATOM 0 HA ALA A 8 -12.637 -4.183 1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -12.541 -6.095 3.185 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.130 -6.576 1.576 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -11.457 -6.947 2.059 1.00 0.00 H new ATOM 111 N VAL A 9 -10.739 -4.268 3.675 1.00 0.00 N ATOM 112 CA VAL A 9 -9.610 -3.852 4.494 1.00 0.00 C ATOM 113 C VAL A 9 -8.396 -4.736 4.199 1.00 0.00 C ATOM 114 O VAL A 9 -8.437 -5.958 4.361 1.00 0.00 O ATOM 115 CB VAL A 9 -9.938 -3.857 6.005 1.00 0.00 C ATOM 116 CG1 VAL A 9 -10.943 -2.762 6.334 1.00 0.00 C ATOM 117 CG2 VAL A 9 -10.467 -5.212 6.451 1.00 0.00 C ATOM 0 H VAL A 9 -11.589 -4.488 4.194 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.378 -2.820 4.230 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.014 -3.662 6.549 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.163 -2.779 7.401 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -10.525 -1.792 6.065 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.861 -2.930 5.771 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.688 -5.183 7.518 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -11.376 -5.447 5.898 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.716 -5.978 6.257 1.00 0.00 H new ATOM 127 N PRO A 10 -7.307 -4.120 3.723 1.00 0.00 N ATOM 128 CA PRO A 10 -6.158 -4.846 3.202 1.00 0.00 C ATOM 129 C PRO A 10 -5.267 -5.427 4.289 1.00 0.00 C ATOM 130 O PRO A 10 -4.909 -4.748 5.252 1.00 0.00 O ATOM 131 CB PRO A 10 -5.408 -3.784 2.400 1.00 0.00 C ATOM 132 CG PRO A 10 -5.761 -2.485 3.042 1.00 0.00 C ATOM 133 CD PRO A 10 -7.122 -2.660 3.661 1.00 0.00 C ATOM 0 HA PRO A 10 -6.465 -5.713 2.617 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.332 -3.957 2.428 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.706 -3.799 1.352 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.024 -2.215 3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.772 -1.681 2.306 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.169 -2.210 4.653 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.897 -2.186 3.059 1.00 0.00 H new ATOM 141 N ASP A 11 -4.914 -6.692 4.126 1.00 0.00 N ATOM 142 CA ASP A 11 -3.969 -7.338 5.016 1.00 0.00 C ATOM 143 C ASP A 11 -2.558 -6.972 4.599 1.00 0.00 C ATOM 144 O ASP A 11 -2.222 -7.026 3.419 1.00 0.00 O ATOM 145 CB ASP A 11 -4.125 -8.862 4.987 1.00 0.00 C ATOM 146 CG ASP A 11 -5.471 -9.336 5.493 1.00 0.00 C ATOM 147 OD1 ASP A 11 -6.334 -9.688 4.661 1.00 0.00 O ATOM 148 OD2 ASP A 11 -5.668 -9.374 6.724 1.00 0.00 O ATOM 0 H ASP A 11 -5.271 -7.292 3.382 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.167 -6.994 6.031 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.984 -9.215 3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.338 -9.312 5.592 1.00 0.00 H new ATOM 153 N THR A 12 -1.738 -6.593 5.555 1.00 0.00 N ATOM 154 CA THR A 12 -0.366 -6.235 5.263 1.00 0.00 C ATOM 155 C THR A 12 0.557 -7.429 5.463 1.00 0.00 C ATOM 156 O THR A 12 1.695 -7.437 4.996 1.00 0.00 O ATOM 157 CB THR A 12 0.091 -5.055 6.133 1.00 0.00 C ATOM 158 OG1 THR A 12 -0.314 -5.263 7.494 1.00 0.00 O ATOM 159 CG2 THR A 12 -0.500 -3.749 5.613 1.00 0.00 C ATOM 0 H THR A 12 -1.996 -6.525 6.539 1.00 0.00 H new ATOM 0 HA THR A 12 -0.315 -5.929 4.218 1.00 0.00 H new ATOM 0 HB THR A 12 1.178 -4.991 6.087 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.017 -4.507 8.043 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.166 -2.923 6.241 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.169 -3.582 4.588 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.588 -3.807 5.638 1.00 0.00 H new ATOM 167 N SER A 13 0.047 -8.450 6.140 1.00 0.00 N ATOM 168 CA SER A 13 0.800 -9.676 6.358 1.00 0.00 C ATOM 169 C SER A 13 0.833 -10.522 5.086 1.00 0.00 C ATOM 170 O SER A 13 1.673 -11.408 4.938 1.00 0.00 O ATOM 171 CB SER A 13 0.185 -10.476 7.506 1.00 0.00 C ATOM 172 OG SER A 13 0.011 -9.664 8.654 1.00 0.00 O ATOM 0 H SER A 13 -0.888 -8.452 6.548 1.00 0.00 H new ATOM 0 HA SER A 13 1.823 -9.409 6.621 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.777 -10.884 7.195 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.827 -11.323 7.749 1.00 0.00 H new ATOM 0 HG SER A 13 -0.385 -10.197 9.375 1.00 0.00 H new ATOM 178 N THR A 14 -0.080 -10.231 4.166 1.00 0.00 N ATOM 179 CA THR A 14 -0.164 -10.961 2.910 1.00 0.00 C ATOM 180 C THR A 14 0.707 -10.315 1.840 1.00 0.00 C ATOM 181 O THR A 14 0.756 -10.774 0.698 1.00 0.00 O ATOM 182 CB THR A 14 -1.618 -11.016 2.412 1.00 0.00 C ATOM 183 OG1 THR A 14 -2.216 -9.720 2.530 1.00 0.00 O ATOM 184 CG2 THR A 14 -2.430 -12.024 3.206 1.00 0.00 C ATOM 0 H THR A 14 -0.774 -9.491 4.269 1.00 0.00 H new ATOM 0 HA THR A 14 0.195 -11.973 3.095 1.00 0.00 H new ATOM 0 HB THR A 14 -1.610 -11.327 1.367 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.080 -9.715 2.068 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.454 -12.042 2.832 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.987 -13.014 3.098 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.433 -11.741 4.259 1.00 0.00 H new ATOM 192 N TYR A 15 1.388 -9.243 2.214 1.00 0.00 N ATOM 193 CA TYR A 15 2.241 -8.522 1.286 1.00 0.00 C ATOM 194 C TYR A 15 3.621 -9.158 1.225 1.00 0.00 C ATOM 195 O TYR A 15 4.034 -9.872 2.138 1.00 0.00 O ATOM 196 CB TYR A 15 2.372 -7.056 1.703 1.00 0.00 C ATOM 197 CG TYR A 15 1.101 -6.249 1.573 1.00 0.00 C ATOM 198 CD1 TYR A 15 0.950 -5.060 2.274 1.00 0.00 C ATOM 199 CD2 TYR A 15 0.058 -6.663 0.754 1.00 0.00 C ATOM 200 CE1 TYR A 15 -0.201 -4.307 2.164 1.00 0.00 C ATOM 201 CE2 TYR A 15 -1.098 -5.915 0.640 1.00 0.00 C ATOM 202 CZ TYR A 15 -1.222 -4.737 1.348 1.00 0.00 C ATOM 203 OH TYR A 15 -2.367 -3.986 1.234 1.00 0.00 O ATOM 0 H TYR A 15 1.365 -8.853 3.156 1.00 0.00 H new ATOM 0 HA TYR A 15 1.782 -8.571 0.299 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.708 -7.015 2.739 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.148 -6.588 1.097 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.748 -4.718 2.917 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.152 -7.584 0.198 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.300 -3.384 2.716 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.901 -6.251 -0.000 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.345 -3.255 1.887 1.00 0.00 H new ATOM 213 N GLN A 16 4.327 -8.891 0.145 1.00 0.00 N ATOM 214 CA GLN A 16 5.669 -9.409 -0.040 1.00 0.00 C ATOM 215 C GLN A 16 6.681 -8.322 0.284 1.00 0.00 C ATOM 216 O GLN A 16 6.874 -7.392 -0.500 1.00 0.00 O ATOM 217 CB GLN A 16 5.849 -9.895 -1.478 1.00 0.00 C ATOM 218 CG GLN A 16 4.874 -10.990 -1.871 1.00 0.00 C ATOM 219 CD GLN A 16 4.922 -11.303 -3.351 1.00 0.00 C ATOM 220 OE1 GLN A 16 5.691 -12.152 -3.796 1.00 0.00 O ATOM 221 NE2 GLN A 16 4.101 -10.612 -4.124 1.00 0.00 N ATOM 0 H GLN A 16 3.990 -8.313 -0.625 1.00 0.00 H new ATOM 0 HA GLN A 16 5.828 -10.253 0.631 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.728 -9.051 -2.157 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.867 -10.263 -1.605 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.099 -11.893 -1.304 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.863 -10.687 -1.599 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.479 -9.916 -3.713 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.090 -10.775 -5.131 1.00 0.00 H new ATOM 230 N TYR A 17 7.301 -8.418 1.450 1.00 0.00 N ATOM 231 CA TYR A 17 8.245 -7.402 1.886 1.00 0.00 C ATOM 232 C TYR A 17 9.481 -7.404 0.998 1.00 0.00 C ATOM 233 O TYR A 17 10.217 -8.388 0.945 1.00 0.00 O ATOM 234 CB TYR A 17 8.654 -7.615 3.344 1.00 0.00 C ATOM 235 CG TYR A 17 9.573 -6.531 3.860 1.00 0.00 C ATOM 236 CD1 TYR A 17 9.085 -5.266 4.155 1.00 0.00 C ATOM 237 CD2 TYR A 17 10.927 -6.770 4.048 1.00 0.00 C ATOM 238 CE1 TYR A 17 9.918 -4.270 4.621 1.00 0.00 C ATOM 239 CE2 TYR A 17 11.768 -5.780 4.514 1.00 0.00 C ATOM 240 CZ TYR A 17 11.258 -4.532 4.800 1.00 0.00 C ATOM 241 OH TYR A 17 12.091 -3.540 5.266 1.00 0.00 O ATOM 0 H TYR A 17 7.168 -9.186 2.108 1.00 0.00 H new ATOM 0 HA TYR A 17 7.749 -6.435 1.805 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.759 -7.653 3.966 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.150 -8.581 3.440 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.034 -5.057 4.017 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.329 -7.747 3.826 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.522 -3.290 4.844 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.820 -5.982 4.654 1.00 0.00 H new ATOM 0 HH TYR A 17 13.005 -3.887 5.338 1.00 0.00 H new ATOM 251 N ASP A 18 9.696 -6.301 0.304 1.00 0.00 N ATOM 252 CA ASP A 18 10.855 -6.151 -0.557 1.00 0.00 C ATOM 253 C ASP A 18 11.946 -5.419 0.204 1.00 0.00 C ATOM 254 O ASP A 18 11.791 -4.247 0.539 1.00 0.00 O ATOM 255 CB ASP A 18 10.486 -5.366 -1.816 1.00 0.00 C ATOM 256 CG ASP A 18 11.565 -5.422 -2.878 1.00 0.00 C ATOM 257 OD1 ASP A 18 11.270 -5.873 -4.003 1.00 0.00 O ATOM 258 OD2 ASP A 18 12.709 -5.016 -2.600 1.00 0.00 O ATOM 0 H ASP A 18 9.078 -5.490 0.321 1.00 0.00 H new ATOM 0 HA ASP A 18 11.210 -7.137 -0.856 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.557 -5.762 -2.227 1.00 0.00 H new ATOM 0 HB3 ASP A 18 10.299 -4.326 -1.549 1.00 0.00 H new ATOM 263 N GLU A 19 13.041 -6.107 0.482 1.00 0.00 N ATOM 264 CA GLU A 19 14.112 -5.536 1.290 1.00 0.00 C ATOM 265 C GLU A 19 14.982 -4.592 0.476 1.00 0.00 C ATOM 266 O GLU A 19 15.726 -3.780 1.023 1.00 0.00 O ATOM 267 CB GLU A 19 14.964 -6.646 1.886 1.00 0.00 C ATOM 268 CG GLU A 19 15.751 -7.452 0.864 1.00 0.00 C ATOM 269 CD GLU A 19 16.653 -8.477 1.514 1.00 0.00 C ATOM 270 OE1 GLU A 19 16.145 -9.537 1.938 1.00 0.00 O ATOM 271 OE2 GLU A 19 17.871 -8.224 1.615 1.00 0.00 O ATOM 0 H GLU A 19 13.214 -7.060 0.162 1.00 0.00 H new ATOM 0 HA GLU A 19 13.654 -4.960 2.094 1.00 0.00 H new ATOM 0 HB2 GLU A 19 15.661 -6.208 2.600 1.00 0.00 H new ATOM 0 HB3 GLU A 19 14.318 -7.323 2.445 1.00 0.00 H new ATOM 0 HG2 GLU A 19 15.058 -7.956 0.190 1.00 0.00 H new ATOM 0 HG3 GLU A 19 16.352 -6.776 0.256 1.00 0.00 H new ATOM 278 N SER A 20 14.879 -4.698 -0.833 1.00 0.00 N ATOM 279 CA SER A 20 15.668 -3.872 -1.719 1.00 0.00 C ATOM 280 C SER A 20 14.934 -2.569 -2.003 1.00 0.00 C ATOM 281 O SER A 20 15.535 -1.585 -2.426 1.00 0.00 O ATOM 282 CB SER A 20 15.951 -4.628 -3.013 1.00 0.00 C ATOM 283 OG SER A 20 16.840 -3.908 -3.856 1.00 0.00 O ATOM 0 H SER A 20 14.254 -5.351 -1.306 1.00 0.00 H new ATOM 0 HA SER A 20 16.619 -3.634 -1.243 1.00 0.00 H new ATOM 0 HB2 SER A 20 16.380 -5.603 -2.779 1.00 0.00 H new ATOM 0 HB3 SER A 20 15.015 -4.810 -3.541 1.00 0.00 H new ATOM 0 HG SER A 20 17.001 -4.421 -4.675 1.00 0.00 H new ATOM 289 N SER A 21 13.630 -2.574 -1.765 1.00 0.00 N ATOM 290 CA SER A 21 12.819 -1.382 -1.958 1.00 0.00 C ATOM 291 C SER A 21 12.454 -0.765 -0.609 1.00 0.00 C ATOM 292 O SER A 21 12.309 0.453 -0.486 1.00 0.00 O ATOM 293 CB SER A 21 11.552 -1.727 -2.750 1.00 0.00 C ATOM 294 OG SER A 21 10.771 -0.576 -3.018 1.00 0.00 O ATOM 0 H SER A 21 13.112 -3.390 -1.438 1.00 0.00 H new ATOM 0 HA SER A 21 13.397 -0.653 -2.526 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.829 -2.205 -3.689 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.957 -2.448 -2.189 1.00 0.00 H new ATOM 0 HG SER A 21 9.973 -0.833 -3.525 1.00 0.00 H new ATOM 300 N GLY A 22 12.335 -1.621 0.402 1.00 0.00 N ATOM 301 CA GLY A 22 12.034 -1.164 1.743 1.00 0.00 C ATOM 302 C GLY A 22 10.545 -1.037 1.986 1.00 0.00 C ATOM 303 O GLY A 22 10.116 -0.305 2.876 1.00 0.00 O ATOM 0 H GLY A 22 12.443 -2.631 0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.460 -1.860 2.466 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.511 -0.198 1.911 1.00 0.00 H new ATOM 307 N TYR A 23 9.755 -1.757 1.203 1.00 0.00 N ATOM 308 CA TYR A 23 8.305 -1.660 1.291 1.00 0.00 C ATOM 309 C TYR A 23 7.657 -3.030 1.171 1.00 0.00 C ATOM 310 O TYR A 23 8.238 -3.960 0.610 1.00 0.00 O ATOM 311 CB TYR A 23 7.755 -0.760 0.183 1.00 0.00 C ATOM 312 CG TYR A 23 8.224 0.671 0.249 1.00 0.00 C ATOM 313 CD1 TYR A 23 9.166 1.149 -0.651 1.00 0.00 C ATOM 314 CD2 TYR A 23 7.727 1.544 1.203 1.00 0.00 C ATOM 315 CE1 TYR A 23 9.600 2.457 -0.600 1.00 0.00 C ATOM 316 CE2 TYR A 23 8.156 2.852 1.263 1.00 0.00 C ATOM 317 CZ TYR A 23 9.092 3.305 0.359 1.00 0.00 C ATOM 318 OH TYR A 23 9.521 4.610 0.410 1.00 0.00 O ATOM 0 H TYR A 23 10.093 -2.414 0.500 1.00 0.00 H new ATOM 0 HA TYR A 23 8.068 -1.232 2.265 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.040 -1.178 -0.782 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.666 -0.775 0.228 1.00 0.00 H new ATOM 0 HD1 TYR A 23 9.566 0.486 -1.404 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.991 1.193 1.911 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.334 2.814 -1.308 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.761 3.519 2.015 1.00 0.00 H new ATOM 0 HH TYR A 23 9.066 5.076 1.142 1.00 0.00 H new ATOM 328 N TYR A 24 6.453 -3.149 1.709 1.00 0.00 N ATOM 329 CA TYR A 24 5.641 -4.343 1.517 1.00 0.00 C ATOM 330 C TYR A 24 4.921 -4.270 0.181 1.00 0.00 C ATOM 331 O TYR A 24 4.017 -3.461 0.002 1.00 0.00 O ATOM 332 CB TYR A 24 4.610 -4.494 2.637 1.00 0.00 C ATOM 333 CG TYR A 24 5.182 -4.984 3.941 1.00 0.00 C ATOM 334 CD1 TYR A 24 5.293 -6.345 4.196 1.00 0.00 C ATOM 335 CD2 TYR A 24 5.608 -4.097 4.918 1.00 0.00 C ATOM 336 CE1 TYR A 24 5.808 -6.808 5.388 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.126 -4.551 6.114 1.00 0.00 C ATOM 338 CZ TYR A 24 6.227 -5.908 6.344 1.00 0.00 C ATOM 339 OH TYR A 24 6.743 -6.364 7.532 1.00 0.00 O ATOM 0 H TYR A 24 6.014 -2.430 2.285 1.00 0.00 H new ATOM 0 HA TYR A 24 6.305 -5.207 1.534 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.128 -3.531 2.804 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.834 -5.187 2.310 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.970 -7.053 3.447 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.533 -3.034 4.740 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.883 -7.870 5.572 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.451 -3.848 6.866 1.00 0.00 H new ATOM 0 HH TYR A 24 6.992 -5.601 8.095 1.00 0.00 H new ATOM 349 N TYR A 25 5.316 -5.116 -0.751 1.00 0.00 N ATOM 350 CA TYR A 25 4.720 -5.112 -2.077 1.00 0.00 C ATOM 351 C TYR A 25 3.330 -5.732 -2.043 1.00 0.00 C ATOM 352 O TYR A 25 3.152 -6.847 -1.547 1.00 0.00 O ATOM 353 CB TYR A 25 5.609 -5.872 -3.066 1.00 0.00 C ATOM 354 CG TYR A 25 4.997 -6.017 -4.442 1.00 0.00 C ATOM 355 CD1 TYR A 25 4.496 -7.239 -4.877 1.00 0.00 C ATOM 356 CD2 TYR A 25 4.913 -4.931 -5.302 1.00 0.00 C ATOM 357 CE1 TYR A 25 3.933 -7.371 -6.128 1.00 0.00 C ATOM 358 CE2 TYR A 25 4.350 -5.057 -6.558 1.00 0.00 C ATOM 359 CZ TYR A 25 3.860 -6.279 -6.965 1.00 0.00 C ATOM 360 OH TYR A 25 3.297 -6.413 -8.215 1.00 0.00 O ATOM 0 H TYR A 25 6.046 -5.815 -0.617 1.00 0.00 H new ATOM 0 HA TYR A 25 4.632 -4.077 -2.407 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.564 -5.355 -3.155 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.820 -6.863 -2.665 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.549 -8.098 -4.224 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.294 -3.972 -4.985 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.550 -8.328 -6.451 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.294 -4.203 -7.217 1.00 0.00 H new ATOM 0 HH TYR A 25 3.322 -5.550 -8.679 1.00 0.00 H new ATOM 370 N ASP A 26 2.360 -4.996 -2.560 1.00 0.00 N ATOM 371 CA ASP A 26 1.003 -5.486 -2.713 1.00 0.00 C ATOM 372 C ASP A 26 0.782 -5.972 -4.133 1.00 0.00 C ATOM 373 O ASP A 26 0.623 -5.169 -5.057 1.00 0.00 O ATOM 374 CB ASP A 26 -0.022 -4.400 -2.403 1.00 0.00 C ATOM 375 CG ASP A 26 -1.422 -4.849 -2.763 1.00 0.00 C ATOM 376 OD1 ASP A 26 -2.107 -4.119 -3.504 1.00 0.00 O ATOM 377 OD2 ASP A 26 -1.819 -5.955 -2.346 1.00 0.00 O ATOM 0 H ASP A 26 2.494 -4.039 -2.886 1.00 0.00 H new ATOM 0 HA ASP A 26 0.871 -6.306 -2.008 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.021 -4.148 -1.343 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.226 -3.494 -2.956 1.00 0.00 H new ATOM 382 N PRO A 27 0.808 -7.294 -4.322 1.00 0.00 N ATOM 383 CA PRO A 27 0.517 -7.925 -5.613 1.00 0.00 C ATOM 384 C PRO A 27 -0.943 -7.766 -6.034 1.00 0.00 C ATOM 385 O PRO A 27 -1.282 -7.956 -7.204 1.00 0.00 O ATOM 386 CB PRO A 27 0.835 -9.403 -5.371 1.00 0.00 C ATOM 387 CG PRO A 27 0.756 -9.583 -3.892 1.00 0.00 C ATOM 388 CD PRO A 27 1.173 -8.276 -3.291 1.00 0.00 C ATOM 0 HA PRO A 27 1.096 -7.471 -6.417 1.00 0.00 H new ATOM 0 HB2 PRO A 27 0.123 -10.048 -5.885 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.826 -9.659 -5.747 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -0.256 -9.848 -3.585 1.00 0.00 H new ATOM 0 HG3 PRO A 27 1.410 -10.390 -3.562 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.656 -8.083 -2.351 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.242 -8.255 -3.077 1.00 0.00 H new ATOM 396 N THR A 28 -1.801 -7.420 -5.081 1.00 0.00 N ATOM 397 CA THR A 28 -3.224 -7.300 -5.339 1.00 0.00 C ATOM 398 C THR A 28 -3.514 -6.094 -6.228 1.00 0.00 C ATOM 399 O THR A 28 -3.946 -6.242 -7.377 1.00 0.00 O ATOM 400 CB THR A 28 -4.008 -7.158 -4.022 1.00 0.00 C ATOM 401 OG1 THR A 28 -3.419 -7.994 -3.019 1.00 0.00 O ATOM 402 CG2 THR A 28 -5.464 -7.542 -4.215 1.00 0.00 C ATOM 0 H THR A 28 -1.530 -7.217 -4.119 1.00 0.00 H new ATOM 0 HA THR A 28 -3.543 -8.208 -5.851 1.00 0.00 H new ATOM 0 HB THR A 28 -3.965 -6.116 -3.705 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.723 -7.494 -2.544 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.997 -7.433 -3.271 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.916 -6.891 -4.964 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.526 -8.578 -4.550 1.00 0.00 H new ATOM 410 N THR A 29 -3.255 -4.909 -5.700 1.00 0.00 N ATOM 411 CA THR A 29 -3.513 -3.675 -6.415 1.00 0.00 C ATOM 412 C THR A 29 -2.276 -3.245 -7.198 1.00 0.00 C ATOM 413 O THR A 29 -2.378 -2.681 -8.293 1.00 0.00 O ATOM 414 CB THR A 29 -3.929 -2.550 -5.445 1.00 0.00 C ATOM 415 OG1 THR A 29 -4.803 -3.079 -4.439 1.00 0.00 O ATOM 416 CG2 THR A 29 -4.638 -1.425 -6.183 1.00 0.00 C ATOM 0 H THR A 29 -2.862 -4.778 -4.768 1.00 0.00 H new ATOM 0 HA THR A 29 -4.333 -3.857 -7.110 1.00 0.00 H new ATOM 0 HB THR A 29 -3.027 -2.149 -4.983 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.645 -3.363 -4.853 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.920 -0.646 -5.475 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.970 -1.006 -6.936 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.533 -1.815 -6.668 1.00 0.00 H new ATOM 424 N GLY A 30 -1.106 -3.532 -6.639 1.00 0.00 N ATOM 425 CA GLY A 30 0.135 -3.185 -7.302 1.00 0.00 C ATOM 426 C GLY A 30 0.788 -1.989 -6.652 1.00 0.00 C ATOM 427 O GLY A 30 1.302 -1.097 -7.333 1.00 0.00 O ATOM 0 H GLY A 30 -0.996 -3.999 -5.739 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.816 -4.035 -7.272 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.059 -2.970 -8.353 1.00 0.00 H new ATOM 431 N LEU A 31 0.760 -1.971 -5.330 1.00 0.00 N ATOM 432 CA LEU A 31 1.260 -0.838 -4.564 1.00 0.00 C ATOM 433 C LEU A 31 2.363 -1.279 -3.612 1.00 0.00 C ATOM 434 O LEU A 31 2.682 -2.460 -3.527 1.00 0.00 O ATOM 435 CB LEU A 31 0.116 -0.193 -3.771 1.00 0.00 C ATOM 436 CG LEU A 31 -1.031 0.373 -4.615 1.00 0.00 C ATOM 437 CD1 LEU A 31 -2.124 0.935 -3.717 1.00 0.00 C ATOM 438 CD2 LEU A 31 -0.520 1.448 -5.567 1.00 0.00 C ATOM 0 H LEU A 31 0.394 -2.733 -4.760 1.00 0.00 H new ATOM 0 HA LEU A 31 1.672 -0.107 -5.260 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.292 -0.936 -3.085 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.527 0.612 -3.161 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.452 -0.438 -5.209 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.931 1.333 -4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.512 0.143 -3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.712 1.732 -3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.350 1.836 -6.157 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.072 2.259 -4.993 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.228 1.018 -6.233 1.00 0.00 H new ATOM 450 N TYR A 32 2.953 -0.324 -2.915 1.00 0.00 N ATOM 451 CA TYR A 32 3.942 -0.624 -1.890 1.00 0.00 C ATOM 452 C TYR A 32 3.519 -0.014 -0.561 1.00 0.00 C ATOM 453 O TYR A 32 3.245 1.170 -0.484 1.00 0.00 O ATOM 454 CB TYR A 32 5.318 -0.088 -2.298 1.00 0.00 C ATOM 455 CG TYR A 32 6.044 -0.953 -3.308 1.00 0.00 C ATOM 456 CD1 TYR A 32 5.879 -0.754 -4.672 1.00 0.00 C ATOM 457 CD2 TYR A 32 6.900 -1.966 -2.893 1.00 0.00 C ATOM 458 CE1 TYR A 32 6.545 -1.540 -5.594 1.00 0.00 C ATOM 459 CE2 TYR A 32 7.569 -2.756 -3.809 1.00 0.00 C ATOM 460 CZ TYR A 32 7.387 -2.540 -5.157 1.00 0.00 C ATOM 461 OH TYR A 32 8.056 -3.323 -6.074 1.00 0.00 O ATOM 0 H TYR A 32 2.764 0.671 -3.040 1.00 0.00 H new ATOM 0 HA TYR A 32 4.009 -1.706 -1.780 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.198 0.913 -2.713 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.937 0.009 -1.406 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.219 0.028 -5.019 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.045 -2.139 -1.837 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.406 -1.371 -6.652 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.231 -3.539 -3.469 1.00 0.00 H new ATOM 0 HH TYR A 32 8.609 -3.980 -5.602 1.00 0.00 H new ATOM 471 N TYR A 33 3.450 -0.826 0.476 1.00 0.00 N ATOM 472 CA TYR A 33 3.073 -0.344 1.794 1.00 0.00 C ATOM 473 C TYR A 33 4.312 -0.050 2.627 1.00 0.00 C ATOM 474 O TYR A 33 5.179 -0.913 2.787 1.00 0.00 O ATOM 475 CB TYR A 33 2.193 -1.378 2.506 1.00 0.00 C ATOM 476 CG TYR A 33 1.848 -1.015 3.933 1.00 0.00 C ATOM 477 CD1 TYR A 33 0.849 -0.093 4.212 1.00 0.00 C ATOM 478 CD2 TYR A 33 2.519 -1.601 4.999 1.00 0.00 C ATOM 479 CE1 TYR A 33 0.526 0.234 5.513 1.00 0.00 C ATOM 480 CE2 TYR A 33 2.203 -1.277 6.304 1.00 0.00 C ATOM 481 CZ TYR A 33 1.205 -0.358 6.556 1.00 0.00 C ATOM 482 OH TYR A 33 0.877 -0.037 7.853 1.00 0.00 O ATOM 0 H TYR A 33 3.650 -1.825 0.433 1.00 0.00 H new ATOM 0 HA TYR A 33 2.506 0.579 1.675 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.270 -1.505 1.941 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.705 -2.341 2.500 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.316 0.376 3.398 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.300 -2.321 4.804 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.256 0.951 5.713 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.734 -1.740 7.122 1.00 0.00 H new ATOM 0 HH TYR A 33 1.448 -0.541 8.469 1.00 0.00 H new ATOM 492 N ASP A 34 4.399 1.164 3.150 1.00 0.00 N ATOM 493 CA ASP A 34 5.498 1.522 4.034 1.00 0.00 C ATOM 494 C ASP A 34 5.132 1.204 5.472 1.00 0.00 C ATOM 495 O ASP A 34 4.180 1.759 6.012 1.00 0.00 O ATOM 496 CB ASP A 34 5.864 3.004 3.929 1.00 0.00 C ATOM 497 CG ASP A 34 7.032 3.355 4.835 1.00 0.00 C ATOM 498 OD1 ASP A 34 7.031 4.455 5.411 1.00 0.00 O ATOM 499 OD2 ASP A 34 7.935 2.513 5.002 1.00 0.00 O ATOM 0 H ASP A 34 3.727 1.913 2.979 1.00 0.00 H new ATOM 0 HA ASP A 34 6.363 0.936 3.724 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.118 3.245 2.897 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.000 3.613 4.195 1.00 0.00 H new ATOM 504 N PRO A 35 5.875 0.294 6.103 1.00 0.00 N ATOM 505 CA PRO A 35 5.650 -0.073 7.500 1.00 0.00 C ATOM 506 C PRO A 35 5.961 1.066 8.466 1.00 0.00 C ATOM 507 O PRO A 35 5.495 1.068 9.605 1.00 0.00 O ATOM 508 CB PRO A 35 6.609 -1.239 7.742 1.00 0.00 C ATOM 509 CG PRO A 35 7.614 -1.184 6.640 1.00 0.00 C ATOM 510 CD PRO A 35 6.974 -0.464 5.489 1.00 0.00 C ATOM 0 HA PRO A 35 4.603 -0.323 7.674 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.092 -1.151 8.715 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.076 -2.190 7.736 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.514 -0.663 6.966 1.00 0.00 H new ATOM 0 HG3 PRO A 35 7.916 -2.189 6.345 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.683 0.196 4.989 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.605 -1.163 4.738 1.00 0.00 H new ATOM 518 N ASN A 36 6.742 2.035 8.009 1.00 0.00 N ATOM 519 CA ASN A 36 7.166 3.123 8.876 1.00 0.00 C ATOM 520 C ASN A 36 6.135 4.248 8.892 1.00 0.00 C ATOM 521 O ASN A 36 5.717 4.706 9.957 1.00 0.00 O ATOM 522 CB ASN A 36 8.523 3.668 8.432 1.00 0.00 C ATOM 523 CG ASN A 36 9.179 4.499 9.513 1.00 0.00 C ATOM 524 OD1 ASN A 36 9.832 5.503 9.235 1.00 0.00 O ATOM 525 ND2 ASN A 36 9.033 4.067 10.757 1.00 0.00 N ATOM 0 H ASN A 36 7.092 2.090 7.052 1.00 0.00 H new ATOM 0 HA ASN A 36 7.257 2.724 9.886 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.177 2.838 8.165 1.00 0.00 H new ATOM 0 HB3 ASN A 36 8.395 4.275 7.535 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.471 4.572 11.527 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.483 3.229 10.945 1.00 0.00 H new ATOM 532 N SER A 37 5.739 4.699 7.711 1.00 0.00 N ATOM 533 CA SER A 37 4.753 5.765 7.586 1.00 0.00 C ATOM 534 C SER A 37 3.336 5.212 7.704 1.00 0.00 C ATOM 535 O SER A 37 2.387 5.944 7.991 1.00 0.00 O ATOM 536 CB SER A 37 4.925 6.473 6.240 1.00 0.00 C ATOM 537 OG SER A 37 6.279 6.836 6.028 1.00 0.00 O ATOM 0 H SER A 37 6.087 4.342 6.821 1.00 0.00 H new ATOM 0 HA SER A 37 4.911 6.478 8.395 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.590 5.819 5.435 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.297 7.363 6.210 1.00 0.00 H new ATOM 0 HG SER A 37 6.722 6.146 5.491 1.00 0.00 H new ATOM 543 N GLN A 38 3.220 3.901 7.481 1.00 0.00 N ATOM 544 CA GLN A 38 1.939 3.193 7.492 1.00 0.00 C ATOM 545 C GLN A 38 1.027 3.700 6.383 1.00 0.00 C ATOM 546 O GLN A 38 -0.198 3.682 6.501 1.00 0.00 O ATOM 547 CB GLN A 38 1.257 3.288 8.857 1.00 0.00 C ATOM 548 CG GLN A 38 1.997 2.528 9.944 1.00 0.00 C ATOM 549 CD GLN A 38 1.221 2.437 11.244 1.00 0.00 C ATOM 550 OE1 GLN A 38 1.804 2.374 12.325 1.00 0.00 O ATOM 551 NE2 GLN A 38 -0.101 2.431 11.147 1.00 0.00 N ATOM 0 H GLN A 38 4.019 3.297 7.286 1.00 0.00 H new ATOM 0 HA GLN A 38 2.143 2.139 7.304 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.177 4.336 9.145 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.241 2.900 8.777 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.217 1.521 9.589 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.953 3.016 10.133 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.545 2.485 10.230 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.674 2.373 11.989 1.00 0.00 H new ATOM 560 N TYR A 39 1.645 4.132 5.296 1.00 0.00 N ATOM 561 CA TYR A 39 0.921 4.605 4.130 1.00 0.00 C ATOM 562 C TYR A 39 1.264 3.749 2.923 1.00 0.00 C ATOM 563 O TYR A 39 2.249 3.007 2.933 1.00 0.00 O ATOM 564 CB TYR A 39 1.255 6.070 3.837 1.00 0.00 C ATOM 565 CG TYR A 39 0.645 7.049 4.819 1.00 0.00 C ATOM 566 CD1 TYR A 39 1.441 7.914 5.558 1.00 0.00 C ATOM 567 CD2 TYR A 39 -0.732 7.108 5.001 1.00 0.00 C ATOM 568 CE1 TYR A 39 0.883 8.811 6.451 1.00 0.00 C ATOM 569 CE2 TYR A 39 -1.296 8.002 5.891 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.486 8.851 6.613 1.00 0.00 C ATOM 571 OH TYR A 39 -1.047 9.742 7.499 1.00 0.00 O ATOM 0 H TYR A 39 2.660 4.164 5.198 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.146 4.528 4.337 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.338 6.193 3.842 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.911 6.317 2.833 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.513 7.886 5.434 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.371 6.444 4.438 1.00 0.00 H new ATOM 0 HE1 TYR A 39 1.516 9.477 7.019 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.368 8.035 6.020 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.022 9.641 7.491 1.00 0.00 H new ATOM 581 N TYR A 40 0.446 3.850 1.893 1.00 0.00 N ATOM 582 CA TYR A 40 0.671 3.111 0.666 1.00 0.00 C ATOM 583 C TYR A 40 1.368 3.985 -0.358 1.00 0.00 C ATOM 584 O TYR A 40 1.247 5.206 -0.334 1.00 0.00 O ATOM 585 CB TYR A 40 -0.643 2.574 0.103 1.00 0.00 C ATOM 586 CG TYR A 40 -1.217 1.451 0.928 1.00 0.00 C ATOM 587 CD1 TYR A 40 -2.064 1.709 1.998 1.00 0.00 C ATOM 588 CD2 TYR A 40 -0.899 0.129 0.644 1.00 0.00 C ATOM 589 CE1 TYR A 40 -2.577 0.680 2.764 1.00 0.00 C ATOM 590 CE2 TYR A 40 -1.411 -0.904 1.401 1.00 0.00 C ATOM 591 CZ TYR A 40 -2.247 -0.624 2.461 1.00 0.00 C ATOM 592 OH TYR A 40 -2.755 -1.652 3.221 1.00 0.00 O ATOM 0 H TYR A 40 -0.385 4.441 1.882 1.00 0.00 H new ATOM 0 HA TYR A 40 1.314 2.261 0.895 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -1.368 3.386 0.048 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.480 2.223 -0.916 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -2.326 2.730 2.235 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.240 -0.093 -0.183 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.232 0.896 3.595 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -1.158 -1.927 1.165 1.00 0.00 H new ATOM 0 HH TYR A 40 -2.899 -1.340 4.139 1.00 0.00 H new ATOM 602 N TYR A 41 2.096 3.346 -1.241 1.00 0.00 N ATOM 603 CA TYR A 41 2.887 4.028 -2.237 1.00 0.00 C ATOM 604 C TYR A 41 2.499 3.544 -3.620 1.00 0.00 C ATOM 605 O TYR A 41 2.561 2.347 -3.909 1.00 0.00 O ATOM 606 CB TYR A 41 4.370 3.757 -1.970 1.00 0.00 C ATOM 607 CG TYR A 41 5.313 4.393 -2.961 1.00 0.00 C ATOM 608 CD1 TYR A 41 5.577 5.755 -2.918 1.00 0.00 C ATOM 609 CD2 TYR A 41 5.952 3.629 -3.929 1.00 0.00 C ATOM 610 CE1 TYR A 41 6.453 6.338 -3.808 1.00 0.00 C ATOM 611 CE2 TYR A 41 6.827 4.206 -4.825 1.00 0.00 C ATOM 612 CZ TYR A 41 7.076 5.559 -4.761 1.00 0.00 C ATOM 613 OH TYR A 41 7.957 6.137 -5.647 1.00 0.00 O ATOM 0 H TYR A 41 2.157 2.329 -1.289 1.00 0.00 H new ATOM 0 HA TYR A 41 2.705 5.101 -2.184 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.617 4.116 -0.971 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.535 2.680 -1.971 1.00 0.00 H new ATOM 0 HD1 TYR A 41 5.088 6.368 -2.175 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.761 2.567 -3.981 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.651 7.399 -3.760 1.00 0.00 H new ATOM 0 HE2 TYR A 41 7.315 3.600 -5.574 1.00 0.00 H new ATOM 0 HH TYR A 41 8.310 5.451 -6.252 1.00 0.00 H new ATOM 623 N ASN A 42 2.075 4.467 -4.463 1.00 0.00 N ATOM 624 CA ASN A 42 1.734 4.137 -5.837 1.00 0.00 C ATOM 625 C ASN A 42 3.013 4.009 -6.645 1.00 0.00 C ATOM 626 O ASN A 42 3.750 4.976 -6.802 1.00 0.00 O ATOM 627 CB ASN A 42 0.812 5.205 -6.439 1.00 0.00 C ATOM 628 CG ASN A 42 0.234 4.805 -7.787 1.00 0.00 C ATOM 629 OD1 ASN A 42 0.876 4.120 -8.586 1.00 0.00 O ATOM 630 ND2 ASN A 42 -0.993 5.223 -8.043 1.00 0.00 N ATOM 0 H ASN A 42 1.958 5.451 -4.222 1.00 0.00 H new ATOM 0 HA ASN A 42 1.196 3.189 -5.860 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.005 5.404 -5.745 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.369 6.135 -6.551 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.440 4.980 -8.927 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -1.493 5.788 -7.357 1.00 0.00 H new ATOM 637 N SER A 43 3.264 2.812 -7.148 1.00 0.00 N ATOM 638 CA SER A 43 4.521 2.499 -7.814 1.00 0.00 C ATOM 639 C SER A 43 4.684 3.281 -9.115 1.00 0.00 C ATOM 640 O SER A 43 5.802 3.525 -9.566 1.00 0.00 O ATOM 641 CB SER A 43 4.576 1.000 -8.097 1.00 0.00 C ATOM 642 OG SER A 43 3.989 0.266 -7.035 1.00 0.00 O ATOM 0 H SER A 43 2.607 2.032 -7.108 1.00 0.00 H new ATOM 0 HA SER A 43 5.339 2.789 -7.155 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.054 0.782 -9.028 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.612 0.688 -8.232 1.00 0.00 H new ATOM 0 HG SER A 43 4.671 -0.294 -6.609 1.00 0.00 H new ATOM 648 N LEU A 44 3.570 3.675 -9.713 1.00 0.00 N ATOM 649 CA LEU A 44 3.602 4.369 -10.989 1.00 0.00 C ATOM 650 C LEU A 44 3.653 5.883 -10.799 1.00 0.00 C ATOM 651 O LEU A 44 4.504 6.561 -11.370 1.00 0.00 O ATOM 652 CB LEU A 44 2.376 3.987 -11.819 1.00 0.00 C ATOM 653 CG LEU A 44 2.318 4.596 -13.218 1.00 0.00 C ATOM 654 CD1 LEU A 44 3.495 4.121 -14.055 1.00 0.00 C ATOM 655 CD2 LEU A 44 1.004 4.243 -13.893 1.00 0.00 C ATOM 0 H LEU A 44 2.634 3.526 -9.335 1.00 0.00 H new ATOM 0 HA LEU A 44 4.507 4.067 -11.516 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.345 2.901 -11.912 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.481 4.286 -11.273 1.00 0.00 H new ATOM 0 HG LEU A 44 2.379 5.681 -13.128 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.437 4.565 -15.049 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.427 4.422 -13.576 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.466 3.035 -14.141 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.977 4.684 -14.889 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.916 3.160 -13.973 1.00 0.00 H new ATOM 0 HD23 LEU A 44 0.175 4.632 -13.302 1.00 0.00 H new ATOM 667 N THR A 45 2.748 6.404 -9.981 1.00 0.00 N ATOM 668 CA THR A 45 2.617 7.845 -9.804 1.00 0.00 C ATOM 669 C THR A 45 3.562 8.348 -8.716 1.00 0.00 C ATOM 670 O THR A 45 3.813 9.546 -8.584 1.00 0.00 O ATOM 671 CB THR A 45 1.162 8.216 -9.452 1.00 0.00 C ATOM 672 OG1 THR A 45 0.271 7.561 -10.363 1.00 0.00 O ATOM 673 CG2 THR A 45 0.936 9.720 -9.524 1.00 0.00 C ATOM 0 H THR A 45 2.093 5.850 -9.429 1.00 0.00 H new ATOM 0 HA THR A 45 2.886 8.325 -10.745 1.00 0.00 H new ATOM 0 HB THR A 45 0.968 7.891 -8.430 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.654 7.794 -10.140 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.100 9.945 -9.270 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.599 10.222 -8.820 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.146 10.072 -10.534 1.00 0.00 H new ATOM 681 N GLN A 46 4.091 7.395 -7.951 1.00 0.00 N ATOM 682 CA GLN A 46 5.053 7.666 -6.892 1.00 0.00 C ATOM 683 C GLN A 46 4.456 8.583 -5.829 1.00 0.00 C ATOM 684 O GLN A 46 5.125 9.467 -5.297 1.00 0.00 O ATOM 685 CB GLN A 46 6.335 8.250 -7.487 1.00 0.00 C ATOM 686 CG GLN A 46 6.965 7.337 -8.529 1.00 0.00 C ATOM 687 CD GLN A 46 8.218 7.918 -9.150 1.00 0.00 C ATOM 688 OE1 GLN A 46 8.962 8.664 -8.506 1.00 0.00 O ATOM 689 NE2 GLN A 46 8.459 7.582 -10.405 1.00 0.00 N ATOM 0 H GLN A 46 3.860 6.407 -8.052 1.00 0.00 H new ATOM 0 HA GLN A 46 5.305 6.728 -6.398 1.00 0.00 H new ATOM 0 HB2 GLN A 46 6.113 9.215 -7.942 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.053 8.432 -6.687 1.00 0.00 H new ATOM 0 HG2 GLN A 46 7.206 6.380 -8.066 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.237 7.136 -9.315 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.817 6.962 -10.899 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.287 7.942 -10.879 1.00 0.00 H new ATOM 698 N GLN A 47 3.188 8.347 -5.520 1.00 0.00 N ATOM 699 CA GLN A 47 2.474 9.137 -4.531 1.00 0.00 C ATOM 700 C GLN A 47 2.129 8.279 -3.325 1.00 0.00 C ATOM 701 O GLN A 47 2.242 7.051 -3.376 1.00 0.00 O ATOM 702 CB GLN A 47 1.190 9.706 -5.135 1.00 0.00 C ATOM 703 CG GLN A 47 0.167 8.642 -5.504 1.00 0.00 C ATOM 704 CD GLN A 47 -1.131 9.226 -6.025 1.00 0.00 C ATOM 705 OE1 GLN A 47 -1.822 8.603 -6.832 1.00 0.00 O ATOM 706 NE2 GLN A 47 -1.476 10.421 -5.569 1.00 0.00 N ATOM 0 H GLN A 47 2.630 7.607 -5.946 1.00 0.00 H new ATOM 0 HA GLN A 47 3.117 9.959 -4.216 1.00 0.00 H new ATOM 0 HB2 GLN A 47 0.740 10.400 -4.424 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.441 10.281 -6.026 1.00 0.00 H new ATOM 0 HG2 GLN A 47 0.593 7.983 -6.261 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.043 8.028 -4.628 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -0.876 10.905 -4.901 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.342 10.857 -5.886 1.00 0.00 H new ATOM 715 N TYR A 48 1.694 8.924 -2.254 1.00 0.00 N ATOM 716 CA TYR A 48 1.319 8.223 -1.038 1.00 0.00 C ATOM 717 C TYR A 48 -0.190 8.185 -0.868 1.00 0.00 C ATOM 718 O TYR A 48 -0.893 9.164 -1.134 1.00 0.00 O ATOM 719 CB TYR A 48 1.977 8.862 0.181 1.00 0.00 C ATOM 720 CG TYR A 48 3.410 8.433 0.371 1.00 0.00 C ATOM 721 CD1 TYR A 48 4.429 8.971 -0.404 1.00 0.00 C ATOM 722 CD2 TYR A 48 3.741 7.481 1.324 1.00 0.00 C ATOM 723 CE1 TYR A 48 5.739 8.568 -0.232 1.00 0.00 C ATOM 724 CE2 TYR A 48 5.046 7.074 1.503 1.00 0.00 C ATOM 725 CZ TYR A 48 6.042 7.620 0.722 1.00 0.00 C ATOM 726 OH TYR A 48 7.344 7.215 0.895 1.00 0.00 O ATOM 0 H TYR A 48 1.592 9.938 -2.203 1.00 0.00 H new ATOM 0 HA TYR A 48 1.675 7.196 -1.125 1.00 0.00 H new ATOM 0 HB2 TYR A 48 1.939 9.947 0.081 1.00 0.00 H new ATOM 0 HB3 TYR A 48 1.405 8.604 1.072 1.00 0.00 H new ATOM 0 HD1 TYR A 48 4.194 9.715 -1.151 1.00 0.00 H new ATOM 0 HD2 TYR A 48 2.963 7.051 1.937 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.522 8.994 -0.842 1.00 0.00 H new ATOM 0 HE2 TYR A 48 5.286 6.332 2.250 1.00 0.00 H new ATOM 0 HH TYR A 48 7.386 6.543 1.607 1.00 0.00 H new ATOM 736 N LEU A 49 -0.669 7.049 -0.403 1.00 0.00 N ATOM 737 CA LEU A 49 -2.094 6.785 -0.294 1.00 0.00 C ATOM 738 C LEU A 49 -2.413 6.157 1.054 1.00 0.00 C ATOM 739 O LEU A 49 -1.510 5.799 1.809 1.00 0.00 O ATOM 740 CB LEU A 49 -2.528 5.835 -1.412 1.00 0.00 C ATOM 741 CG LEU A 49 -2.266 6.343 -2.829 1.00 0.00 C ATOM 742 CD1 LEU A 49 -2.122 5.184 -3.797 1.00 0.00 C ATOM 743 CD2 LEU A 49 -3.388 7.263 -3.272 1.00 0.00 C ATOM 0 H LEU A 49 -0.080 6.278 -0.088 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.633 7.728 -0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -2.011 4.884 -1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.594 5.635 -1.305 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.332 6.904 -2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.936 5.568 -4.800 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.287 4.554 -3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.039 4.595 -3.799 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.189 7.618 -4.283 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.332 6.719 -3.258 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -3.450 8.114 -2.594 1.00 0.00 H new ATOM 755 N TYR A 50 -3.691 6.031 1.355 1.00 0.00 N ATOM 756 CA TYR A 50 -4.127 5.332 2.550 1.00 0.00 C ATOM 757 C TYR A 50 -5.463 4.665 2.282 1.00 0.00 C ATOM 758 O TYR A 50 -6.216 5.099 1.405 1.00 0.00 O ATOM 759 CB TYR A 50 -4.219 6.287 3.752 1.00 0.00 C ATOM 760 CG TYR A 50 -5.384 7.257 3.720 1.00 0.00 C ATOM 761 CD1 TYR A 50 -5.310 8.455 3.019 1.00 0.00 C ATOM 762 CD2 TYR A 50 -6.554 6.977 4.414 1.00 0.00 C ATOM 763 CE1 TYR A 50 -6.369 9.344 3.013 1.00 0.00 C ATOM 764 CE2 TYR A 50 -7.619 7.856 4.410 1.00 0.00 C ATOM 765 CZ TYR A 50 -7.524 9.038 3.710 1.00 0.00 C ATOM 766 OH TYR A 50 -8.582 9.917 3.707 1.00 0.00 O ATOM 0 H TYR A 50 -4.450 6.406 0.785 1.00 0.00 H new ATOM 0 HA TYR A 50 -3.390 4.569 2.801 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.287 5.693 4.663 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.293 6.859 3.813 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.411 8.695 2.470 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.632 6.053 4.968 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.295 10.273 2.467 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.522 7.618 4.953 1.00 0.00 H new ATOM 0 HH TYR A 50 -9.315 9.549 4.244 1.00 0.00 H new ATOM 776 N TRP A 51 -5.741 3.596 3.011 1.00 0.00 N ATOM 777 CA TRP A 51 -6.987 2.869 2.842 1.00 0.00 C ATOM 778 C TRP A 51 -8.107 3.519 3.639 1.00 0.00 C ATOM 779 O TRP A 51 -8.003 3.677 4.855 1.00 0.00 O ATOM 780 CB TRP A 51 -6.828 1.407 3.272 1.00 0.00 C ATOM 781 CG TRP A 51 -8.134 0.674 3.317 1.00 0.00 C ATOM 782 CD1 TRP A 51 -8.876 0.387 4.429 1.00 0.00 C ATOM 783 CD2 TRP A 51 -8.858 0.148 2.203 1.00 0.00 C ATOM 784 NE1 TRP A 51 -10.018 -0.283 4.070 1.00 0.00 N ATOM 785 CE2 TRP A 51 -10.032 -0.440 2.709 1.00 0.00 C ATOM 786 CE3 TRP A 51 -8.632 0.123 0.824 1.00 0.00 C ATOM 787 CZ2 TRP A 51 -10.973 -1.047 1.889 1.00 0.00 C ATOM 788 CZ3 TRP A 51 -9.566 -0.483 0.009 1.00 0.00 C ATOM 789 CH2 TRP A 51 -10.725 -1.058 0.544 1.00 0.00 C ATOM 0 H TRP A 51 -5.121 3.213 3.725 1.00 0.00 H new ATOM 0 HA TRP A 51 -7.246 2.899 1.784 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -6.155 0.900 2.581 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -6.361 1.370 4.256 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -8.603 0.649 5.441 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -10.740 -0.611 4.712 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -7.743 0.570 0.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -11.867 -1.494 2.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -9.401 -0.514 -1.058 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -11.440 -1.521 -0.121 1.00 0.00 H new ATOM 800 N ASP A 52 -9.169 3.898 2.947 1.00 0.00 N ATOM 801 CA ASP A 52 -10.368 4.380 3.609 1.00 0.00 C ATOM 802 C ASP A 52 -11.460 3.324 3.520 1.00 0.00 C ATOM 803 O ASP A 52 -11.815 2.879 2.426 1.00 0.00 O ATOM 804 CB ASP A 52 -10.849 5.698 3.001 1.00 0.00 C ATOM 805 CG ASP A 52 -12.110 6.198 3.675 1.00 0.00 C ATOM 806 OD1 ASP A 52 -13.207 5.970 3.131 1.00 0.00 O ATOM 807 OD2 ASP A 52 -12.007 6.794 4.769 1.00 0.00 O ATOM 0 H ASP A 52 -9.224 3.881 1.929 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.131 4.568 4.656 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -10.065 6.449 3.093 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -11.035 5.561 1.936 1.00 0.00 H new ATOM 812 N GLY A 53 -11.986 2.925 4.672 1.00 0.00 N ATOM 813 CA GLY A 53 -12.942 1.831 4.720 1.00 0.00 C ATOM 814 C GLY A 53 -14.313 2.214 4.200 1.00 0.00 C ATOM 815 O GLY A 53 -15.144 1.347 3.917 1.00 0.00 O ATOM 0 H GLY A 53 -11.767 3.340 5.578 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -12.558 0.996 4.134 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -13.035 1.483 5.749 1.00 0.00 H new ATOM 819 N GLU A 54 -14.555 3.509 4.071 1.00 0.00 N ATOM 820 CA GLU A 54 -15.846 4.001 3.627 1.00 0.00 C ATOM 821 C GLU A 54 -15.896 4.073 2.105 1.00 0.00 C ATOM 822 O GLU A 54 -16.846 3.596 1.484 1.00 0.00 O ATOM 823 CB GLU A 54 -16.124 5.375 4.243 1.00 0.00 C ATOM 824 CG GLU A 54 -17.499 5.931 3.921 1.00 0.00 C ATOM 825 CD GLU A 54 -17.766 7.235 4.633 1.00 0.00 C ATOM 826 OE1 GLU A 54 -18.162 7.197 5.815 1.00 0.00 O ATOM 827 OE2 GLU A 54 -17.573 8.305 4.024 1.00 0.00 O ATOM 0 H GLU A 54 -13.871 4.239 4.269 1.00 0.00 H new ATOM 0 HA GLU A 54 -16.619 3.308 3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -16.017 5.305 5.325 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -15.368 6.078 3.893 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -17.586 6.082 2.845 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -18.259 5.202 4.203 1.00 0.00 H new ATOM 834 N LYS A 55 -14.864 4.655 1.505 1.00 0.00 N ATOM 835 CA LYS A 55 -14.804 4.784 0.054 1.00 0.00 C ATOM 836 C LYS A 55 -14.317 3.490 -0.585 1.00 0.00 C ATOM 837 O LYS A 55 -14.448 3.289 -1.796 1.00 0.00 O ATOM 838 CB LYS A 55 -13.892 5.941 -0.361 1.00 0.00 C ATOM 839 CG LYS A 55 -14.233 7.271 0.300 1.00 0.00 C ATOM 840 CD LYS A 55 -15.699 7.641 0.129 1.00 0.00 C ATOM 841 CE LYS A 55 -16.096 7.744 -1.335 1.00 0.00 C ATOM 842 NZ LYS A 55 -17.502 8.195 -1.490 1.00 0.00 N ATOM 0 H LYS A 55 -14.060 5.044 1.999 1.00 0.00 H new ATOM 0 HA LYS A 55 -15.814 4.994 -0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -12.861 5.681 -0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -13.945 6.061 -1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -13.995 7.218 1.362 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.610 8.057 -0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -16.321 6.893 0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -15.892 8.592 0.624 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -15.431 8.442 -1.845 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.969 6.774 -1.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -17.738 8.254 -2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -18.138 7.516 -1.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -17.616 9.132 -1.053 1.00 0.00 H new ATOM 856 N GLU A 56 -13.746 2.623 0.258 1.00 0.00 N ATOM 857 CA GLU A 56 -13.312 1.285 -0.140 1.00 0.00 C ATOM 858 C GLU A 56 -12.254 1.347 -1.231 1.00 0.00 C ATOM 859 O GLU A 56 -12.266 0.552 -2.172 1.00 0.00 O ATOM 860 CB GLU A 56 -14.510 0.452 -0.596 1.00 0.00 C ATOM 861 CG GLU A 56 -15.578 0.318 0.473 1.00 0.00 C ATOM 862 CD GLU A 56 -16.861 -0.289 -0.049 1.00 0.00 C ATOM 863 OE1 GLU A 56 -17.478 0.302 -0.960 1.00 0.00 O ATOM 864 OE2 GLU A 56 -17.269 -1.349 0.467 1.00 0.00 O ATOM 0 H GLU A 56 -13.572 2.834 1.241 1.00 0.00 H new ATOM 0 HA GLU A 56 -12.862 0.804 0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -14.947 0.909 -1.484 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -14.166 -0.541 -0.885 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -15.195 -0.298 1.286 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -15.791 1.302 0.891 1.00 0.00 H new ATOM 871 N THR A 57 -11.331 2.282 -1.083 1.00 0.00 N ATOM 872 CA THR A 57 -10.284 2.483 -2.065 1.00 0.00 C ATOM 873 C THR A 57 -9.106 3.210 -1.425 1.00 0.00 C ATOM 874 O THR A 57 -9.206 3.692 -0.291 1.00 0.00 O ATOM 875 CB THR A 57 -10.817 3.289 -3.275 1.00 0.00 C ATOM 876 OG1 THR A 57 -9.816 3.386 -4.301 1.00 0.00 O ATOM 877 CG2 THR A 57 -11.254 4.684 -2.849 1.00 0.00 C ATOM 0 H THR A 57 -11.287 2.917 -0.286 1.00 0.00 H new ATOM 0 HA THR A 57 -9.950 1.509 -2.423 1.00 0.00 H new ATOM 0 HB THR A 57 -11.682 2.758 -3.673 1.00 0.00 H new ATOM 0 HG1 THR A 57 -10.172 3.897 -5.058 1.00 0.00 H new ATOM 0 HG21 THR A 57 -11.624 5.230 -3.717 1.00 0.00 H new ATOM 0 HG22 THR A 57 -12.046 4.606 -2.104 1.00 0.00 H new ATOM 0 HG23 THR A 57 -10.405 5.216 -2.421 1.00 0.00 H new ATOM 885 N TYR A 58 -7.993 3.269 -2.141 1.00 0.00 N ATOM 886 CA TYR A 58 -6.807 3.950 -1.655 1.00 0.00 C ATOM 887 C TYR A 58 -6.818 5.391 -2.125 1.00 0.00 C ATOM 888 O TYR A 58 -6.695 5.670 -3.317 1.00 0.00 O ATOM 889 CB TYR A 58 -5.538 3.248 -2.139 1.00 0.00 C ATOM 890 CG TYR A 58 -5.467 1.785 -1.755 1.00 0.00 C ATOM 891 CD1 TYR A 58 -4.948 1.394 -0.528 1.00 0.00 C ATOM 892 CD2 TYR A 58 -5.922 0.794 -2.620 1.00 0.00 C ATOM 893 CE1 TYR A 58 -4.885 0.060 -0.174 1.00 0.00 C ATOM 894 CE2 TYR A 58 -5.862 -0.540 -2.271 1.00 0.00 C ATOM 895 CZ TYR A 58 -5.343 -0.903 -1.048 1.00 0.00 C ATOM 896 OH TYR A 58 -5.283 -2.231 -0.698 1.00 0.00 O ATOM 0 H TYR A 58 -7.889 2.850 -3.065 1.00 0.00 H new ATOM 0 HA TYR A 58 -6.813 3.925 -0.565 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -5.478 3.333 -3.224 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -4.669 3.764 -1.730 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -4.588 2.144 0.160 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.329 1.074 -3.581 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -4.478 -0.228 0.784 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.220 -1.296 -2.954 1.00 0.00 H new ATOM 0 HH TYR A 58 -5.647 -2.778 -1.425 1.00 0.00 H new ATOM 906 N VAL A 59 -6.972 6.296 -1.179 1.00 0.00 N ATOM 907 CA VAL A 59 -7.068 7.714 -1.471 1.00 0.00 C ATOM 908 C VAL A 59 -5.783 8.425 -1.069 1.00 0.00 C ATOM 909 O VAL A 59 -5.115 8.019 -0.118 1.00 0.00 O ATOM 910 CB VAL A 59 -8.280 8.353 -0.756 1.00 0.00 C ATOM 911 CG1 VAL A 59 -9.559 8.062 -1.525 1.00 0.00 C ATOM 912 CG2 VAL A 59 -8.398 7.839 0.669 1.00 0.00 C ATOM 0 H VAL A 59 -7.034 6.070 -0.186 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.214 7.826 -2.545 1.00 0.00 H new ATOM 0 HB VAL A 59 -8.126 9.432 -0.721 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -10.405 8.518 -1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -9.481 8.475 -2.531 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -9.710 6.984 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -9.258 8.302 1.153 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -8.528 6.757 0.656 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -7.492 8.089 1.222 1.00 0.00 H new ATOM 922 N PRO A 60 -5.404 9.475 -1.817 1.00 0.00 N ATOM 923 CA PRO A 60 -4.143 10.188 -1.608 1.00 0.00 C ATOM 924 C PRO A 60 -3.999 10.741 -0.199 1.00 0.00 C ATOM 925 O PRO A 60 -4.822 11.530 0.264 1.00 0.00 O ATOM 926 CB PRO A 60 -4.197 11.336 -2.619 1.00 0.00 C ATOM 927 CG PRO A 60 -5.166 10.890 -3.654 1.00 0.00 C ATOM 928 CD PRO A 60 -6.174 10.037 -2.937 1.00 0.00 C ATOM 0 HA PRO A 60 -3.290 9.522 -1.739 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -4.522 12.263 -2.147 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -3.215 11.527 -3.053 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -5.647 11.743 -4.132 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.665 10.325 -4.440 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.023 10.625 -2.587 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -6.573 9.255 -3.584 1.00 0.00 H new ATOM 936 N ALA A 61 -2.931 10.334 0.465 1.00 0.00 N ATOM 937 CA ALA A 61 -2.629 10.817 1.802 1.00 0.00 C ATOM 938 C ALA A 61 -1.989 12.197 1.722 1.00 0.00 C ATOM 939 O ALA A 61 -1.859 12.901 2.722 1.00 0.00 O ATOM 940 CB ALA A 61 -1.712 9.841 2.522 1.00 0.00 C ATOM 0 H ALA A 61 -2.254 9.666 0.097 1.00 0.00 H new ATOM 0 HA ALA A 61 -3.556 10.895 2.369 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.495 10.216 3.522 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -2.201 8.870 2.597 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.782 9.736 1.964 1.00 0.00 H new ATOM 946 N ALA A 62 -1.591 12.571 0.517 1.00 0.00 N ATOM 947 CA ALA A 62 -1.011 13.878 0.271 1.00 0.00 C ATOM 948 C ALA A 62 -1.995 14.757 -0.487 1.00 0.00 C ATOM 949 O ALA A 62 -1.605 15.598 -1.299 1.00 0.00 O ATOM 950 CB ALA A 62 0.292 13.741 -0.500 1.00 0.00 C ATOM 0 H ALA A 62 -1.661 11.981 -0.312 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.794 14.351 1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 62 0.716 14.730 -0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 62 0.996 13.143 0.079 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.100 13.252 -1.455 1.00 0.00 H new ATOM 956 N GLU A 63 -3.277 14.537 -0.234 1.00 0.00 N ATOM 957 CA GLU A 63 -4.325 15.332 -0.851 1.00 0.00 C ATOM 958 C GLU A 63 -4.409 16.692 -0.168 1.00 0.00 C ATOM 959 O GLU A 63 -4.752 16.787 1.013 1.00 0.00 O ATOM 960 CB GLU A 63 -5.669 14.602 -0.758 1.00 0.00 C ATOM 961 CG GLU A 63 -6.834 15.355 -1.386 1.00 0.00 C ATOM 962 CD GLU A 63 -6.720 15.493 -2.891 1.00 0.00 C ATOM 963 OE1 GLU A 63 -7.149 14.564 -3.614 1.00 0.00 O ATOM 964 OE2 GLU A 63 -6.225 16.540 -3.364 1.00 0.00 O ATOM 0 H GLU A 63 -3.616 13.811 0.397 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.087 15.480 -1.904 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -5.576 13.630 -1.243 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -5.896 14.414 0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -7.763 14.838 -1.145 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -6.897 16.348 -0.941 1.00 0.00 H new ATOM 971 N SER A 64 -4.062 17.734 -0.902 1.00 0.00 N ATOM 972 CA SER A 64 -4.118 19.086 -0.383 1.00 0.00 C ATOM 973 C SER A 64 -5.537 19.636 -0.498 1.00 0.00 C ATOM 974 O SER A 64 -5.934 20.032 -1.616 1.00 0.00 O ATOM 975 CB SER A 64 -3.131 19.971 -1.141 1.00 0.00 C ATOM 976 OG SER A 64 -1.821 19.416 -1.111 1.00 0.00 O ATOM 977 OXT SER A 64 -6.254 19.657 0.522 1.00 0.00 O ATOM 0 H SER A 64 -3.736 17.667 -1.866 1.00 0.00 H new ATOM 0 HA SER A 64 -3.841 19.078 0.671 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.458 20.084 -2.175 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.118 20.968 -0.700 1.00 0.00 H new ATOM 0 HG SER A 64 -1.207 19.999 -1.604 1.00 0.00 H new TER 983 SER A 64