USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 323 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 33 LYS NZ :NH3+ 177:sc= 0.0116 (180deg=0) USER MOD Set 1.2: A 44 TYR OH : rot 30:sc= 0.0122 USER MOD Single : A 1 LYS N :NH3+ 136:sc= 0.0415 (180deg=-0.579) USER MOD Single : A 1 LYS NZ :NH3+ 151:sc= 0.304 (180deg=-0.905) USER MOD Single : A 2 SER OG : rot -170:sc= 0.615 USER MOD Single : A 6 ASN : amide:sc= -0.315 K(o=-0.32,f=-1.5!) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.546 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 30:sc= -1.61 USER MOD Single : A 14 ASN : amide:sc= -2.5! C(o=-2.5!,f=-2.8!) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.839 USER MOD Single : A 22 SER OG : rot 180:sc= 0.00676 USER MOD Single : A 24 GLN : amide:sc= -0.185 K(o=-0.19,f=-2.5!) USER MOD Single : A 28 SER OG : rot -30:sc= 0.395 USER MOD Single : A 30 SER OG : rot 90:sc= -3.35! USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc=-0.00447 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.843 3.264 6.128 1.00 0.00 N ATOM 2 CA LYS A 1 1.449 3.174 4.778 1.00 0.00 C ATOM 3 C LYS A 1 1.709 1.726 4.385 1.00 0.00 C ATOM 4 O LYS A 1 1.497 0.808 5.179 1.00 0.00 O ATOM 5 CB LYS A 1 2.764 3.967 4.779 1.00 0.00 C ATOM 6 CG LYS A 1 3.759 3.481 5.826 1.00 0.00 C ATOM 7 CD LYS A 1 4.148 4.600 6.783 1.00 0.00 C ATOM 8 CE LYS A 1 5.388 4.239 7.585 1.00 0.00 C ATOM 9 NZ LYS A 1 6.637 4.677 6.898 1.00 0.00 N ATOM 0 H1 LYS A 1 1.305 4.024 6.666 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.172 3.470 6.040 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.970 2.360 6.627 1.00 0.00 H new ATOM 0 HA LYS A 1 0.757 3.592 4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.222 3.899 3.792 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.545 5.020 4.957 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.324 2.654 6.388 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.651 3.096 5.332 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.331 5.515 6.220 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.320 4.804 7.462 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.332 4.703 8.570 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.418 3.161 7.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.371 4.878 7.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.966 3.923 6.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.446 5.537 6.345 1.00 0.00 H new ATOM 25 N SER A 2 2.164 1.527 3.153 1.00 0.00 N ATOM 26 CA SER A 2 2.450 0.202 2.651 1.00 0.00 C ATOM 27 C SER A 2 3.741 0.197 1.843 1.00 0.00 C ATOM 28 O SER A 2 4.225 1.249 1.422 1.00 0.00 O ATOM 29 CB SER A 2 1.291 -0.262 1.786 1.00 0.00 C ATOM 30 OG SER A 2 1.059 0.552 0.688 1.00 0.00 O ATOM 0 H SER A 2 2.341 2.277 2.485 1.00 0.00 H new ATOM 0 HA SER A 2 2.577 -0.478 3.493 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.489 -1.277 1.440 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.388 -0.304 2.395 1.00 0.00 H new ATOM 0 HG SER A 2 0.212 0.298 0.265 1.00 0.00 H new ATOM 36 N CYS A 3 4.301 -0.911 1.636 1.00 0.00 N ATOM 37 CA CYS A 3 5.540 -1.046 0.881 1.00 0.00 C ATOM 38 C CYS A 3 5.276 -1.593 -0.435 1.00 0.00 C ATOM 39 O CYS A 3 5.156 -2.803 -0.626 1.00 0.00 O ATOM 40 CB CYS A 3 6.516 -1.957 1.629 1.00 0.00 C ATOM 41 SG CYS A 3 8.006 -1.118 2.248 1.00 0.00 S ATOM 0 H CYS A 3 3.931 -1.797 1.980 1.00 0.00 H new ATOM 0 HA CYS A 3 5.984 -0.057 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.995 -2.413 2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.819 -2.766 0.965 1.00 0.00 H new ATOM 46 N CYS A 4 5.187 -0.702 -1.411 1.00 0.00 N ATOM 47 CA CYS A 4 4.942 -1.086 -2.795 1.00 0.00 C ATOM 48 C CYS A 4 6.161 -0.786 -3.666 1.00 0.00 C ATOM 49 O CYS A 4 6.861 0.128 -3.449 1.00 0.00 O ATOM 50 CB CYS A 4 3.708 -0.364 -3.341 1.00 0.00 C ATOM 51 SG CYS A 4 2.447 -1.468 -4.060 1.00 0.00 S ATOM 0 H CYS A 4 5.282 0.303 -1.268 1.00 0.00 H new ATOM 0 HA CYS A 4 4.758 -2.160 -2.822 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.253 0.212 -2.535 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.026 0.349 -4.102 1.00 0.00 H new ATOM 56 N PRO A 5 6.446 -1.638 -4.665 1.00 0.00 N ATOM 57 CA PRO A 5 7.590 -1.463 -5.564 1.00 0.00 C ATOM 58 C PRO A 5 7.612 -0.145 -6.253 1.00 0.00 C ATOM 59 O PRO A 5 8.679 0.377 -6.489 1.00 0.00 O ATOM 60 CB PRO A 5 7.419 -2.584 -6.599 1.00 0.00 C ATOM 61 CG PRO A 5 6.020 -3.076 -6.438 1.00 0.00 C ATOM 62 CD PRO A 5 5.674 -2.846 -4.997 1.00 0.00 C ATOM 0 HA PRO A 5 8.525 -1.502 -5.005 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.589 -2.212 -7.610 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.137 -3.386 -6.429 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.337 -2.538 -7.096 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.944 -4.132 -6.695 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.604 -2.693 -4.857 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.959 -3.693 -4.372 1.00 0.00 H new ATOM 70 N ASN A 6 6.434 0.340 -6.577 1.00 0.00 N ATOM 71 CA ASN A 6 6.351 1.639 -7.243 1.00 0.00 C ATOM 72 C ASN A 6 5.227 2.488 -6.656 1.00 0.00 C ATOM 73 O ASN A 6 4.221 1.969 -6.171 1.00 0.00 O ATOM 74 CB ASN A 6 6.129 1.447 -8.742 1.00 0.00 C ATOM 75 CG ASN A 6 5.003 0.463 -9.044 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.135 0.225 -8.207 1.00 0.00 O ATOM 77 ND2 ASN A 6 5.024 -0.042 -10.240 1.00 0.00 N ATOM 0 H ASN A 6 5.541 -0.121 -6.401 1.00 0.00 H new ATOM 0 HA ASN A 6 7.294 2.162 -7.082 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.898 2.410 -9.198 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.052 1.090 -9.200 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.287 -0.682 -10.537 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.778 0.201 -10.883 1.00 0.00 H new ATOM 84 N THR A 7 5.400 3.807 -6.717 1.00 0.00 N ATOM 85 CA THR A 7 4.410 4.740 -6.202 1.00 0.00 C ATOM 86 C THR A 7 3.046 4.500 -6.835 1.00 0.00 C ATOM 87 O THR A 7 2.017 4.878 -6.280 1.00 0.00 O ATOM 88 CB THR A 7 4.860 6.184 -6.454 1.00 0.00 C ATOM 89 OG1 THR A 7 6.134 6.418 -5.889 1.00 0.00 O ATOM 90 CG2 THR A 7 3.907 7.215 -5.881 1.00 0.00 C ATOM 0 H THR A 7 6.224 4.252 -7.122 1.00 0.00 H new ATOM 0 HA THR A 7 4.320 4.576 -5.128 1.00 0.00 H new ATOM 0 HB THR A 7 4.883 6.295 -7.538 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.404 7.344 -6.062 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.283 8.216 -6.093 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.923 7.093 -6.335 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.829 7.078 -4.802 1.00 0.00 H new ATOM 98 N THR A 8 3.048 3.859 -8.001 1.00 0.00 N ATOM 99 CA THR A 8 1.810 3.556 -8.705 1.00 0.00 C ATOM 100 C THR A 8 0.895 2.726 -7.825 1.00 0.00 C ATOM 101 O THR A 8 -0.232 2.915 -7.818 1.00 0.00 O ATOM 102 CB THR A 8 2.110 2.816 -10.011 1.00 0.00 C ATOM 103 OG1 THR A 8 3.008 3.555 -10.819 1.00 0.00 O ATOM 104 CG2 THR A 8 0.874 2.540 -10.838 1.00 0.00 C ATOM 0 H THR A 8 3.893 3.541 -8.476 1.00 0.00 H new ATOM 0 HA THR A 8 1.306 4.492 -8.945 1.00 0.00 H new ATOM 0 HB THR A 8 2.548 1.866 -9.706 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.186 3.061 -11.647 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.156 2.014 -11.750 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.182 1.925 -10.263 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.392 3.483 -11.098 1.00 0.00 H new ATOM 112 N GLY A 9 1.496 1.802 -7.079 1.00 0.00 N ATOM 113 CA GLY A 9 0.725 0.972 -6.185 1.00 0.00 C ATOM 114 C GLY A 9 0.000 1.790 -5.175 1.00 0.00 C ATOM 115 O GLY A 9 -1.092 1.480 -4.831 1.00 0.00 O ATOM 0 H GLY A 9 2.499 1.618 -7.081 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.010 0.382 -6.759 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.386 0.268 -5.679 1.00 0.00 H new ATOM 119 N ARG A 10 0.588 2.866 -4.711 1.00 0.00 N ATOM 120 CA ARG A 10 0.007 3.754 -3.756 1.00 0.00 C ATOM 121 C ARG A 10 -1.236 4.332 -4.350 1.00 0.00 C ATOM 122 O ARG A 10 -2.171 4.693 -3.628 1.00 0.00 O ATOM 123 CB ARG A 10 0.915 4.886 -3.362 1.00 0.00 C ATOM 124 CG ARG A 10 0.360 5.857 -2.356 1.00 0.00 C ATOM 125 CD ARG A 10 0.533 5.365 -0.928 1.00 0.00 C ATOM 126 NE ARG A 10 1.929 5.360 -0.545 1.00 0.00 N ATOM 127 CZ ARG A 10 2.609 6.443 -0.182 1.00 0.00 C ATOM 128 NH1 ARG A 10 2.015 7.629 -0.151 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.885 6.344 0.120 1.00 0.00 N ATOM 0 H ARG A 10 1.522 3.151 -5.006 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.193 3.174 -2.855 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.836 4.464 -2.960 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.184 5.440 -4.262 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.858 6.820 -2.470 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.699 6.020 -2.557 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.032 6.004 -0.249 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.123 4.359 -0.834 1.00 0.00 H new ATOM 0 HE ARG A 10 2.423 4.468 -0.554 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.031 7.713 -0.407 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.542 8.456 0.128 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.351 5.438 0.075 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.409 7.174 0.399 1.00 0.00 H new ATOM 143 N ASN A 11 -1.274 4.395 -5.679 1.00 0.00 N ATOM 144 CA ASN A 11 -2.442 4.907 -6.383 1.00 0.00 C ATOM 145 C ASN A 11 -3.610 3.961 -6.179 1.00 0.00 C ATOM 146 O ASN A 11 -4.693 4.376 -5.760 1.00 0.00 O ATOM 147 CB ASN A 11 -2.140 5.060 -7.877 1.00 0.00 C ATOM 148 CG ASN A 11 -2.774 6.307 -8.464 1.00 0.00 C ATOM 149 OD1 ASN A 11 -3.940 6.294 -8.868 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.012 7.395 -8.514 1.00 0.00 N ATOM 0 H ASN A 11 -0.510 4.098 -6.287 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.699 5.888 -5.982 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.061 5.098 -8.026 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.505 4.183 -8.412 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.387 8.263 -8.897 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.053 7.362 -8.169 1.00 0.00 H new ATOM 157 N ILE A 12 -3.376 2.684 -6.442 1.00 0.00 N ATOM 158 CA ILE A 12 -4.395 1.665 -6.266 1.00 0.00 C ATOM 159 C ILE A 12 -4.821 1.600 -4.811 1.00 0.00 C ATOM 160 O ILE A 12 -6.008 1.556 -4.495 1.00 0.00 O ATOM 161 CB ILE A 12 -3.887 0.329 -6.704 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.300 0.391 -8.115 1.00 0.00 C ATOM 163 CG2 ILE A 12 -5.007 -0.657 -6.636 1.00 0.00 C ATOM 164 CD1 ILE A 12 -2.031 -0.379 -8.274 1.00 0.00 C ATOM 0 H ILE A 12 -2.482 2.329 -6.781 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.255 1.930 -6.881 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.082 0.017 -6.038 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.037 0.009 -8.822 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.117 1.433 -8.377 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.649 -1.636 -6.953 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.375 -0.719 -5.612 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.815 -0.336 -7.293 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.676 -0.287 -9.300 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.278 0.017 -7.593 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.212 -1.429 -8.045 1.00 0.00 H new ATOM 176 N TYR A 13 -3.829 1.611 -3.928 1.00 0.00 N ATOM 177 CA TYR A 13 -4.081 1.575 -2.491 1.00 0.00 C ATOM 178 C TYR A 13 -5.008 2.723 -2.100 1.00 0.00 C ATOM 179 O TYR A 13 -5.899 2.566 -1.270 1.00 0.00 O ATOM 180 CB TYR A 13 -2.763 1.689 -1.726 1.00 0.00 C ATOM 181 CG TYR A 13 -2.627 0.707 -0.585 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.263 0.940 0.551 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.861 -0.363 -0.718 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.139 0.052 1.595 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.739 -1.260 0.238 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.377 -1.009 1.435 1.00 0.00 C ATOM 187 OH TYR A 13 -2.251 -1.904 2.478 1.00 0.00 O ATOM 0 H TYR A 13 -2.842 1.645 -4.182 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.557 0.628 -2.237 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.937 1.539 -2.421 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.669 2.702 -1.333 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.876 1.822 0.659 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.318 -0.506 -1.641 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.657 0.222 2.527 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.160 -2.160 0.090 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.073 -1.902 3.012 1.00 0.00 H new ATOM 197 N ASN A 14 -4.771 3.874 -2.720 1.00 0.00 N ATOM 198 CA ASN A 14 -5.577 5.061 -2.454 1.00 0.00 C ATOM 199 C ASN A 14 -6.990 4.888 -2.997 1.00 0.00 C ATOM 200 O ASN A 14 -7.968 5.121 -2.286 1.00 0.00 O ATOM 201 CB ASN A 14 -4.919 6.299 -3.065 1.00 0.00 C ATOM 202 CG ASN A 14 -4.436 7.276 -2.010 1.00 0.00 C ATOM 203 OD1 ASN A 14 -5.228 7.987 -1.398 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.127 7.313 -1.799 1.00 0.00 N ATOM 0 H ASN A 14 -4.030 4.011 -3.408 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.641 5.196 -1.374 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.077 5.991 -3.684 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.631 6.799 -3.721 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.740 7.951 -1.104 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.507 6.703 -2.332 1.00 0.00 H new ATOM 211 N THR A 15 -7.093 4.471 -4.257 1.00 0.00 N ATOM 212 CA THR A 15 -8.400 4.262 -4.875 1.00 0.00 C ATOM 213 C THR A 15 -9.226 3.289 -4.050 1.00 0.00 C ATOM 214 O THR A 15 -10.446 3.400 -3.969 1.00 0.00 O ATOM 215 CB THR A 15 -8.233 3.729 -6.303 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.926 3.971 -6.780 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.198 4.350 -7.289 1.00 0.00 C ATOM 0 H THR A 15 -6.297 4.273 -4.864 1.00 0.00 H new ATOM 0 HA THR A 15 -8.921 5.219 -4.914 1.00 0.00 H new ATOM 0 HB THR A 15 -8.438 2.661 -6.236 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.841 3.622 -7.692 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.027 3.929 -8.280 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.221 4.140 -6.978 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.042 5.428 -7.321 1.00 0.00 H new ATOM 225 N CYS A 16 -8.539 2.340 -3.432 1.00 0.00 N ATOM 226 CA CYS A 16 -9.179 1.339 -2.596 1.00 0.00 C ATOM 227 C CYS A 16 -9.578 1.944 -1.256 1.00 0.00 C ATOM 228 O CYS A 16 -10.742 1.928 -0.874 1.00 0.00 O ATOM 229 CB CYS A 16 -8.224 0.187 -2.401 1.00 0.00 C ATOM 230 SG CYS A 16 -8.181 -0.480 -0.720 1.00 0.00 S ATOM 0 H CYS A 16 -7.526 2.243 -3.496 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.086 0.978 -3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.496 -0.614 -3.089 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.221 0.514 -2.674 1.00 0.00 H new ATOM 235 N ARG A 17 -8.591 2.475 -0.544 1.00 0.00 N ATOM 236 CA ARG A 17 -8.830 3.086 0.699 1.00 0.00 C ATOM 237 C ARG A 17 -9.968 4.096 0.646 1.00 0.00 C ATOM 238 O ARG A 17 -10.915 4.040 1.405 1.00 0.00 O ATOM 239 CB ARG A 17 -7.562 3.765 1.177 1.00 0.00 C ATOM 240 CG ARG A 17 -6.876 3.010 2.305 1.00 0.00 C ATOM 241 CD ARG A 17 -7.006 3.746 3.628 1.00 0.00 C ATOM 242 NE ARG A 17 -5.983 4.767 3.801 1.00 0.00 N ATOM 243 CZ ARG A 17 -6.050 5.752 4.697 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.092 5.840 5.514 1.00 0.00 N ATOM 245 NH2 ARG A 17 -5.072 6.637 4.783 1.00 0.00 N ATOM 0 H ARG A 17 -7.614 2.479 -0.837 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.129 2.304 1.397 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.871 3.864 0.340 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.801 4.774 1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.312 2.015 2.396 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.821 2.875 2.065 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.991 4.209 3.687 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.941 3.029 4.447 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.162 4.726 3.198 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.844 5.153 5.457 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.141 6.594 6.199 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.265 6.567 4.163 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.125 7.390 5.469 1.00 0.00 H new ATOM 259 N PHE A 18 -9.877 5.012 -0.254 1.00 0.00 N ATOM 260 CA PHE A 18 -10.898 6.030 -0.434 1.00 0.00 C ATOM 261 C PHE A 18 -12.094 5.461 -1.181 1.00 0.00 C ATOM 262 O PHE A 18 -13.137 6.107 -1.290 1.00 0.00 O ATOM 263 CB PHE A 18 -10.328 7.231 -1.194 1.00 0.00 C ATOM 264 CG PHE A 18 -9.305 8.008 -0.409 1.00 0.00 C ATOM 265 CD1 PHE A 18 -8.061 7.453 -0.137 1.00 0.00 C ATOM 266 CD2 PHE A 18 -9.586 9.282 0.019 1.00 0.00 C ATOM 267 CE1 PHE A 18 -7.119 8.161 0.542 1.00 0.00 C ATOM 268 CE2 PHE A 18 -8.649 9.990 0.733 1.00 0.00 C ATOM 269 CZ PHE A 18 -7.412 9.435 0.984 1.00 0.00 C ATOM 0 H PHE A 18 -9.092 5.092 -0.900 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.227 6.361 0.551 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.874 6.882 -2.121 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -11.145 7.897 -1.470 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.840 6.449 -0.468 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.544 9.728 -0.205 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.148 7.729 0.734 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.881 10.980 1.097 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.670 9.999 1.529 1.00 0.00 H new ATOM 279 N GLY A 19 -11.937 4.248 -1.702 1.00 0.00 N ATOM 280 CA GLY A 19 -13.017 3.614 -2.433 1.00 0.00 C ATOM 281 C GLY A 19 -13.823 2.662 -1.578 1.00 0.00 C ATOM 282 O GLY A 19 -14.958 2.327 -1.911 1.00 0.00 O ATOM 0 H GLY A 19 -11.083 3.695 -1.631 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.678 4.382 -2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.605 3.071 -3.283 1.00 0.00 H new ATOM 286 N GLY A 20 -13.233 2.211 -0.471 1.00 0.00 N ATOM 287 CA GLY A 20 -13.916 1.292 0.377 1.00 0.00 C ATOM 288 C GLY A 20 -13.191 0.016 0.500 1.00 0.00 C ATOM 289 O GLY A 20 -13.797 -1.011 0.324 1.00 0.00 O ATOM 0 H GLY A 20 -12.297 2.474 -0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.042 1.735 1.365 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.914 1.106 -0.019 1.00 0.00 H new ATOM 293 N GLY A 21 -11.900 0.077 0.775 1.00 0.00 N ATOM 294 CA GLY A 21 -11.125 -1.099 0.927 1.00 0.00 C ATOM 295 C GLY A 21 -10.155 -1.008 2.081 1.00 0.00 C ATOM 296 O GLY A 21 -9.363 -0.072 2.169 1.00 0.00 O ATOM 0 H GLY A 21 -11.380 0.947 0.895 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.789 -1.950 1.081 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.573 -1.288 0.006 1.00 0.00 H new ATOM 300 N SER A 22 -10.215 -1.991 2.964 1.00 0.00 N ATOM 301 CA SER A 22 -9.348 -2.042 4.127 1.00 0.00 C ATOM 302 C SER A 22 -7.895 -2.162 3.688 1.00 0.00 C ATOM 303 O SER A 22 -7.523 -1.647 2.632 1.00 0.00 O ATOM 304 CB SER A 22 -9.741 -3.225 5.016 1.00 0.00 C ATOM 305 OG SER A 22 -9.440 -2.955 6.380 1.00 0.00 O ATOM 0 H SER A 22 -10.865 -2.774 2.894 1.00 0.00 H new ATOM 0 HA SER A 22 -9.461 -1.122 4.701 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.806 -3.429 4.908 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.211 -4.121 4.692 1.00 0.00 H new ATOM 0 HG SER A 22 -9.700 -3.723 6.931 1.00 0.00 H new ATOM 311 N ARG A 23 -7.075 -2.818 4.492 1.00 0.00 N ATOM 312 CA ARG A 23 -5.670 -2.975 4.167 1.00 0.00 C ATOM 313 C ARG A 23 -5.426 -4.248 3.377 1.00 0.00 C ATOM 314 O ARG A 23 -4.635 -4.265 2.436 1.00 0.00 O ATOM 315 CB ARG A 23 -4.829 -2.965 5.445 1.00 0.00 C ATOM 316 CG ARG A 23 -4.909 -1.656 6.215 1.00 0.00 C ATOM 317 CD ARG A 23 -4.841 -0.465 5.274 1.00 0.00 C ATOM 318 NE ARG A 23 -6.148 -0.166 4.689 1.00 0.00 N ATOM 319 CZ ARG A 23 -7.070 0.518 5.299 1.00 0.00 C ATOM 320 NH1 ARG A 23 -6.843 1.025 6.501 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.223 0.764 4.693 1.00 0.00 N ATOM 0 H ARG A 23 -7.358 -3.249 5.372 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.370 -2.134 3.541 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.157 -3.778 6.092 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.789 -3.162 5.187 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.838 -1.621 6.785 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.092 -1.603 6.934 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.476 0.407 5.816 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.124 -0.669 4.479 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.347 -0.513 3.751 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.941 0.880 6.954 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.571 1.561 6.974 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.387 0.417 3.748 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.946 1.301 5.172 1.00 0.00 H new ATOM 335 N GLN A 24 -6.117 -5.323 3.747 1.00 0.00 N ATOM 336 CA GLN A 24 -5.978 -6.585 3.049 1.00 0.00 C ATOM 337 C GLN A 24 -6.484 -6.437 1.621 1.00 0.00 C ATOM 338 O GLN A 24 -5.803 -6.808 0.664 1.00 0.00 O ATOM 339 CB GLN A 24 -6.741 -7.694 3.771 1.00 0.00 C ATOM 340 CG GLN A 24 -5.841 -8.700 4.466 1.00 0.00 C ATOM 341 CD GLN A 24 -6.440 -10.090 4.506 1.00 0.00 C ATOM 342 OE1 GLN A 24 -7.431 -10.374 3.831 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.834 -10.977 5.295 1.00 0.00 N ATOM 0 H GLN A 24 -6.776 -5.339 4.525 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.924 -6.860 3.030 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.406 -7.245 4.508 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.370 -8.218 3.051 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.880 -8.737 3.952 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.645 -8.364 5.484 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.016 -10.701 5.838 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.189 -11.931 5.356 1.00 0.00 H new ATOM 352 N VAL A 25 -7.670 -5.861 1.488 1.00 0.00 N ATOM 353 CA VAL A 25 -8.266 -5.635 0.185 1.00 0.00 C ATOM 354 C VAL A 25 -7.374 -4.732 -0.564 1.00 0.00 C ATOM 355 O VAL A 25 -7.150 -4.971 -1.747 1.00 0.00 O ATOM 356 CB VAL A 25 -9.666 -5.011 0.304 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.318 -4.899 -0.986 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.538 -5.827 1.250 1.00 0.00 C ATOM 0 H VAL A 25 -8.239 -5.541 2.272 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.382 -6.588 -0.331 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.536 -4.006 0.707 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.304 -4.453 -0.858 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.718 -4.270 -1.643 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.422 -5.890 -1.428 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.525 -5.369 1.321 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.636 -6.843 0.869 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.078 -5.853 2.238 1.00 0.00 H new ATOM 368 N CYS A 26 -6.844 -3.698 0.046 1.00 0.00 N ATOM 369 CA CYS A 26 -5.957 -2.766 -0.573 1.00 0.00 C ATOM 370 C CYS A 26 -4.694 -3.493 -1.005 1.00 0.00 C ATOM 371 O CYS A 26 -4.183 -3.289 -2.103 1.00 0.00 O ATOM 372 CB CYS A 26 -5.589 -1.620 0.298 1.00 0.00 C ATOM 373 SG CYS A 26 -6.324 -0.016 -0.061 1.00 0.00 S ATOM 0 H CYS A 26 -7.032 -3.483 1.025 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.489 -2.348 -1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.847 -1.884 1.324 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.506 -1.507 0.261 1.00 0.00 H new ATOM 378 N ALA A 27 -4.202 -4.362 -0.131 1.00 0.00 N ATOM 379 CA ALA A 27 -2.999 -5.136 -0.412 1.00 0.00 C ATOM 380 C ALA A 27 -3.193 -5.988 -1.654 1.00 0.00 C ATOM 381 O ALA A 27 -2.293 -6.098 -2.485 1.00 0.00 O ATOM 382 CB ALA A 27 -2.624 -5.996 0.694 1.00 0.00 C ATOM 0 H ALA A 27 -4.619 -4.549 0.781 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.196 -4.416 -0.571 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.722 -6.551 0.434 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.434 -5.389 1.579 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.433 -6.696 0.901 1.00 0.00 H new ATOM 388 N SER A 28 -4.366 -6.584 -1.776 1.00 0.00 N ATOM 389 CA SER A 28 -4.676 -7.416 -2.927 1.00 0.00 C ATOM 390 C SER A 28 -5.067 -6.564 -4.127 1.00 0.00 C ATOM 391 O SER A 28 -5.242 -7.077 -5.231 1.00 0.00 O ATOM 392 CB SER A 28 -5.802 -8.404 -2.590 1.00 0.00 C ATOM 393 OG SER A 28 -6.111 -9.220 -3.703 1.00 0.00 O ATOM 0 H SER A 28 -5.120 -6.508 -1.093 1.00 0.00 H new ATOM 0 HA SER A 28 -3.779 -7.980 -3.185 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.502 -9.029 -1.749 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.691 -7.855 -2.279 1.00 0.00 H new ATOM 0 HG SER A 28 -5.940 -8.723 -4.530 1.00 0.00 H new ATOM 399 N LEU A 29 -5.194 -5.255 -3.902 1.00 0.00 N ATOM 400 CA LEU A 29 -5.558 -4.336 -4.966 1.00 0.00 C ATOM 401 C LEU A 29 -4.321 -3.634 -5.506 1.00 0.00 C ATOM 402 O LEU A 29 -4.248 -3.293 -6.688 1.00 0.00 O ATOM 403 CB LEU A 29 -6.570 -3.307 -4.455 1.00 0.00 C ATOM 404 CG LEU A 29 -7.976 -3.428 -5.055 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.904 -4.153 -4.088 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.530 -2.058 -5.404 1.00 0.00 C ATOM 0 H LEU A 29 -5.049 -4.815 -2.993 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.016 -4.905 -5.775 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.644 -3.400 -3.372 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.187 -2.308 -4.664 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.910 -4.011 -5.974 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.898 -4.231 -4.528 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.515 -5.152 -3.890 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.963 -3.595 -3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.528 -2.166 -5.828 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.583 -1.447 -4.503 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.877 -1.576 -6.132 1.00 0.00 H new ATOM 418 N SER A 30 -3.351 -3.410 -4.623 1.00 0.00 N ATOM 419 CA SER A 30 -2.109 -2.749 -5.010 1.00 0.00 C ATOM 420 C SER A 30 -0.921 -3.712 -4.946 1.00 0.00 C ATOM 421 O SER A 30 0.101 -3.364 -5.357 1.00 0.00 O ATOM 422 CB SER A 30 -1.854 -1.545 -4.097 1.00 0.00 C ATOM 423 OG SER A 30 -3.025 -0.750 -3.961 1.00 0.00 O ATOM 0 H SER A 30 -3.401 -3.675 -3.639 1.00 0.00 H new ATOM 0 HA SER A 30 -2.213 -2.411 -6.041 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.529 -1.891 -3.116 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.045 -0.940 -4.505 1.00 0.00 H new ATOM 0 HG SER A 30 -3.551 -1.070 -3.198 1.00 0.00 H new ATOM 429 N GLY A 31 -1.154 -4.916 -4.433 1.00 0.00 N ATOM 430 CA GLY A 31 -0.138 -5.892 -4.329 1.00 0.00 C ATOM 431 C GLY A 31 1.005 -5.409 -3.507 1.00 0.00 C ATOM 432 O GLY A 31 2.125 -5.900 -3.668 1.00 0.00 O ATOM 0 H GLY A 31 -2.064 -5.218 -4.084 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.548 -6.799 -3.885 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.216 -6.157 -5.325 1.00 0.00 H new ATOM 436 N CYS A 32 0.754 -4.453 -2.626 1.00 0.00 N ATOM 437 CA CYS A 32 1.811 -3.912 -1.773 1.00 0.00 C ATOM 438 C CYS A 32 2.004 -4.771 -0.533 1.00 0.00 C ATOM 439 O CYS A 32 1.222 -5.678 -0.281 1.00 0.00 O ATOM 440 CB CYS A 32 1.487 -2.477 -1.361 1.00 0.00 C ATOM 441 SG CYS A 32 0.921 -1.412 -2.721 1.00 0.00 S ATOM 0 H CYS A 32 -0.165 -4.035 -2.480 1.00 0.00 H new ATOM 0 HA CYS A 32 2.737 -3.917 -2.348 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.718 -2.499 -0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.375 -2.032 -0.913 1.00 0.00 H new ATOM 446 N LYS A 33 3.061 -4.464 0.127 1.00 0.00 N ATOM 447 CA LYS A 33 3.375 -5.203 1.345 1.00 0.00 C ATOM 448 C LYS A 33 2.836 -4.480 2.574 1.00 0.00 C ATOM 449 O LYS A 33 3.284 -3.379 2.901 1.00 0.00 O ATOM 450 CB LYS A 33 4.889 -5.402 1.472 1.00 0.00 C ATOM 451 CG LYS A 33 5.298 -6.835 1.737 1.00 0.00 C ATOM 452 CD LYS A 33 5.104 -7.710 0.507 1.00 0.00 C ATOM 453 CE LYS A 33 6.155 -7.418 -0.500 1.00 0.00 C ATOM 454 NZ LYS A 33 6.456 -8.620 -1.299 1.00 0.00 N ATOM 0 H LYS A 33 3.722 -3.730 -0.127 1.00 0.00 H new ATOM 0 HA LYS A 33 2.894 -6.179 1.283 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.369 -5.061 0.555 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.262 -4.772 2.280 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.343 -6.865 2.044 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.711 -7.234 2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.143 -8.762 0.790 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.118 -7.532 0.077 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.824 -6.612 -1.156 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.059 -7.071 0.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.156 -8.384 -2.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.840 -9.362 -0.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.585 -8.963 -1.751 1.00 0.00 H new ATOM 468 N ILE A 34 1.876 -5.101 3.247 1.00 0.00 N ATOM 469 CA ILE A 34 1.275 -4.519 4.442 1.00 0.00 C ATOM 470 C ILE A 34 2.307 -4.377 5.557 1.00 0.00 C ATOM 471 O ILE A 34 2.787 -5.370 6.103 1.00 0.00 O ATOM 472 CB ILE A 34 0.101 -5.363 4.953 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.808 -5.647 3.811 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.526 -4.657 6.102 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.313 -4.397 3.124 1.00 0.00 C ATOM 0 H ILE A 34 1.495 -6.010 2.985 1.00 0.00 H new ATOM 0 HA ILE A 34 0.904 -3.534 4.160 1.00 0.00 H new ATOM 0 HB ILE A 34 0.413 -6.335 5.336 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.284 -6.267 3.084 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.659 -6.226 4.168 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.364 -5.245 6.477 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.210 -4.527 6.895 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.885 -3.680 5.777 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.971 -4.675 2.300 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.865 -3.787 3.839 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.468 -3.828 2.737 1.00 0.00 H new ATOM 487 N ILE A 35 2.640 -3.134 5.897 1.00 0.00 N ATOM 488 CA ILE A 35 3.608 -2.866 6.949 1.00 0.00 C ATOM 489 C ILE A 35 2.945 -2.826 8.320 1.00 0.00 C ATOM 490 O ILE A 35 1.819 -2.350 8.462 1.00 0.00 O ATOM 491 CB ILE A 35 4.345 -1.537 6.703 1.00 0.00 C ATOM 492 CG1 ILE A 35 5.457 -1.345 7.733 1.00 0.00 C ATOM 493 CG2 ILE A 35 3.360 -0.412 6.741 1.00 0.00 C ATOM 494 CD1 ILE A 35 6.726 -2.089 7.410 1.00 0.00 C ATOM 0 H ILE A 35 2.252 -2.299 5.458 1.00 0.00 H new ATOM 0 HA ILE A 35 4.329 -3.683 6.929 1.00 0.00 H new ATOM 0 HB ILE A 35 4.814 -1.554 5.719 1.00 0.00 H new ATOM 0 HG12 ILE A 35 5.682 -0.282 7.815 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.095 -1.671 8.708 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.878 0.531 6.567 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.608 -0.561 5.967 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.876 -0.385 7.717 1.00 0.00 H new ATOM 0 HD11 ILE A 35 7.466 -1.901 8.188 1.00 0.00 H new ATOM 0 HD12 ILE A 35 6.518 -3.158 7.357 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.114 -1.747 6.451 1.00 0.00 H new ATOM 506 N SER A 36 3.648 -3.333 9.324 1.00 0.00 N ATOM 507 CA SER A 36 3.126 -3.350 10.686 1.00 0.00 C ATOM 508 C SER A 36 3.898 -2.386 11.580 1.00 0.00 C ATOM 509 O SER A 36 4.206 -2.694 12.726 1.00 0.00 O ATOM 510 CB SER A 36 3.207 -4.771 11.267 1.00 0.00 C ATOM 511 OG SER A 36 4.532 -5.265 11.222 1.00 0.00 O ATOM 0 H SER A 36 4.579 -3.737 9.223 1.00 0.00 H new ATOM 0 HA SER A 36 2.084 -3.031 10.651 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.852 -4.767 12.298 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.549 -5.435 10.706 1.00 0.00 H new ATOM 0 HG SER A 36 4.557 -6.169 11.599 1.00 0.00 H new ATOM 517 N ALA A 37 4.200 -1.240 11.035 1.00 0.00 N ATOM 518 CA ALA A 37 4.935 -0.239 11.774 1.00 0.00 C ATOM 519 C ALA A 37 4.936 1.053 11.029 1.00 0.00 C ATOM 520 O ALA A 37 4.321 1.179 9.964 1.00 0.00 O ATOM 521 CB ALA A 37 6.365 -0.694 12.031 1.00 0.00 C ATOM 0 H ALA A 37 3.951 -0.972 10.083 1.00 0.00 H new ATOM 0 HA ALA A 37 4.442 -0.096 12.736 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.897 0.077 12.589 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.354 -1.618 12.609 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.868 -0.867 11.080 1.00 0.00 H new ATOM 527 N SER A 38 5.615 2.045 11.598 1.00 0.00 N ATOM 528 CA SER A 38 5.685 3.365 10.991 1.00 0.00 C ATOM 529 C SER A 38 6.887 3.498 10.059 1.00 0.00 C ATOM 530 O SER A 38 7.263 4.602 9.669 1.00 0.00 O ATOM 531 CB SER A 38 5.749 4.445 12.075 1.00 0.00 C ATOM 532 OG SER A 38 4.843 4.162 13.128 1.00 0.00 O ATOM 0 H SER A 38 6.123 1.957 12.478 1.00 0.00 H new ATOM 0 HA SER A 38 4.782 3.498 10.396 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.763 4.509 12.470 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.514 5.416 11.640 1.00 0.00 H new ATOM 0 HG SER A 38 4.903 4.864 13.809 1.00 0.00 H new ATOM 538 N THR A 39 7.498 2.366 9.705 1.00 0.00 N ATOM 539 CA THR A 39 8.658 2.363 8.827 1.00 0.00 C ATOM 540 C THR A 39 8.602 1.176 7.868 1.00 0.00 C ATOM 541 O THR A 39 7.776 0.283 8.018 1.00 0.00 O ATOM 542 CB THR A 39 9.937 2.312 9.653 1.00 0.00 C ATOM 543 OG1 THR A 39 9.829 3.130 10.803 1.00 0.00 O ATOM 544 CG2 THR A 39 11.165 2.749 8.882 1.00 0.00 C ATOM 0 H THR A 39 7.204 1.440 10.016 1.00 0.00 H new ATOM 0 HA THR A 39 8.652 3.281 8.239 1.00 0.00 H new ATOM 0 HB THR A 39 10.059 1.265 9.931 1.00 0.00 H new ATOM 0 HG1 THR A 39 10.661 3.081 11.319 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.041 2.689 9.528 1.00 0.00 H new ATOM 0 HG22 THR A 39 11.305 2.097 8.020 1.00 0.00 H new ATOM 0 HG23 THR A 39 11.035 3.776 8.542 1.00 0.00 H new ATOM 552 N CYS A 40 9.494 1.178 6.883 1.00 0.00 N ATOM 553 CA CYS A 40 9.551 0.110 5.901 1.00 0.00 C ATOM 554 C CYS A 40 11.000 -0.234 5.605 1.00 0.00 C ATOM 555 O CYS A 40 11.837 0.589 5.328 1.00 0.00 O ATOM 556 CB CYS A 40 8.838 0.516 4.614 1.00 0.00 C ATOM 557 SG CYS A 40 7.486 -0.571 4.120 1.00 0.00 S ATOM 0 H CYS A 40 10.189 1.912 6.746 1.00 0.00 H new ATOM 0 HA CYS A 40 9.045 -0.765 6.309 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.447 1.526 4.736 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.569 0.552 3.807 1.00 0.00 H new ATOM 562 N PRO A 41 11.322 -1.519 5.653 1.00 0.00 N ATOM 563 CA PRO A 41 12.685 -1.991 5.383 1.00 0.00 C ATOM 564 C PRO A 41 13.109 -1.733 3.943 1.00 0.00 C ATOM 565 O PRO A 41 12.516 -0.934 3.246 1.00 0.00 O ATOM 566 CB PRO A 41 12.586 -3.493 5.655 1.00 0.00 C ATOM 567 CG PRO A 41 11.142 -3.819 5.514 1.00 0.00 C ATOM 568 CD PRO A 41 10.399 -2.596 5.973 1.00 0.00 C ATOM 0 HA PRO A 41 13.431 -1.479 5.991 1.00 0.00 H new ATOM 0 HB2 PRO A 41 13.189 -4.062 4.948 1.00 0.00 H new ATOM 0 HB3 PRO A 41 12.950 -3.738 6.653 1.00 0.00 H new ATOM 0 HG2 PRO A 41 10.895 -4.061 4.480 1.00 0.00 H new ATOM 0 HG3 PRO A 41 10.876 -4.687 6.117 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.448 -2.482 5.453 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.176 -2.634 7.039 1.00 0.00 H new ATOM 576 N SER A 42 14.147 -2.430 3.492 1.00 0.00 N ATOM 577 CA SER A 42 14.654 -2.280 2.137 1.00 0.00 C ATOM 578 C SER A 42 13.818 -3.093 1.149 1.00 0.00 C ATOM 579 O SER A 42 14.354 -3.775 0.279 1.00 0.00 O ATOM 580 CB SER A 42 16.118 -2.713 2.064 1.00 0.00 C ATOM 581 OG SER A 42 16.786 -2.095 0.980 1.00 0.00 O ATOM 0 H SER A 42 14.657 -3.111 4.054 1.00 0.00 H new ATOM 0 HA SER A 42 14.583 -1.227 1.865 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.621 -2.458 2.997 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.174 -3.796 1.958 1.00 0.00 H new ATOM 0 HG SER A 42 17.720 -2.390 0.960 1.00 0.00 H new ATOM 587 N ASP A 43 12.505 -3.009 1.307 1.00 0.00 N ATOM 588 CA ASP A 43 11.583 -3.729 0.442 1.00 0.00 C ATOM 589 C ASP A 43 10.825 -2.759 -0.386 1.00 0.00 C ATOM 590 O ASP A 43 9.602 -2.827 -0.494 1.00 0.00 O ATOM 591 CB ASP A 43 10.601 -4.554 1.272 1.00 0.00 C ATOM 592 CG ASP A 43 9.829 -3.703 2.267 1.00 0.00 C ATOM 593 OD1 ASP A 43 10.389 -2.713 2.762 1.00 0.00 O ATOM 594 OD2 ASP A 43 8.656 -4.035 2.539 1.00 0.00 O ATOM 0 H ASP A 43 12.053 -2.447 2.029 1.00 0.00 H new ATOM 0 HA ASP A 43 12.156 -4.400 -0.197 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.899 -5.057 0.606 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.145 -5.331 1.808 1.00 0.00 H new ATOM 599 N TYR A 44 11.567 -1.853 -1.004 1.00 0.00 N ATOM 600 CA TYR A 44 10.985 -0.876 -1.907 1.00 0.00 C ATOM 601 C TYR A 44 9.755 -0.242 -1.282 1.00 0.00 C ATOM 602 O TYR A 44 8.624 -0.652 -1.526 1.00 0.00 O ATOM 603 CB TYR A 44 10.624 -1.470 -3.257 1.00 0.00 C ATOM 604 CG TYR A 44 10.073 -2.876 -3.169 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.919 -3.975 -3.212 1.00 0.00 C ATOM 606 CD2 TYR A 44 8.704 -3.103 -3.051 1.00 0.00 C ATOM 607 CE1 TYR A 44 10.412 -5.263 -3.131 1.00 0.00 C ATOM 608 CE2 TYR A 44 8.199 -4.386 -2.969 1.00 0.00 C ATOM 609 CZ TYR A 44 9.060 -5.465 -3.014 1.00 0.00 C ATOM 610 OH TYR A 44 8.557 -6.741 -2.939 1.00 0.00 O ATOM 0 H TYR A 44 12.578 -1.775 -0.895 1.00 0.00 H new ATOM 0 HA TYR A 44 11.747 -0.115 -2.077 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.888 -0.829 -3.742 1.00 0.00 H new ATOM 0 HB3 TYR A 44 11.510 -1.474 -3.892 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.984 -3.826 -3.310 1.00 0.00 H new ATOM 0 HD2 TYR A 44 8.026 -2.262 -3.023 1.00 0.00 H new ATOM 0 HE1 TYR A 44 11.083 -6.109 -3.160 1.00 0.00 H new ATOM 0 HE2 TYR A 44 7.135 -4.545 -2.870 1.00 0.00 H new ATOM 0 HH TYR A 44 9.217 -7.329 -2.516 1.00 0.00 H new ATOM 620 N PRO A 45 9.957 0.768 -0.462 1.00 0.00 N ATOM 621 CA PRO A 45 8.862 1.491 0.109 1.00 0.00 C ATOM 622 C PRO A 45 8.180 2.487 -0.739 1.00 0.00 C ATOM 623 O PRO A 45 8.088 3.678 -0.430 1.00 0.00 O ATOM 624 CB PRO A 45 9.573 2.218 1.246 1.00 0.00 C ATOM 625 CG PRO A 45 10.940 2.487 0.722 1.00 0.00 C ATOM 626 CD PRO A 45 11.275 1.337 -0.124 1.00 0.00 C ATOM 0 HA PRO A 45 8.048 0.807 0.351 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.059 3.143 1.508 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.607 1.606 2.148 1.00 0.00 H new ATOM 0 HG2 PRO A 45 10.964 3.414 0.150 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.657 2.596 1.536 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.823 1.640 -1.016 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.900 0.617 0.405 1.00 0.00 H new ATOM 634 N LYS A 46 7.702 1.998 -1.878 1.00 0.00 N ATOM 635 CA LYS A 46 7.031 2.849 -2.848 1.00 0.00 C ATOM 636 C LYS A 46 5.525 2.568 -2.866 1.00 0.00 C ATOM 637 O LYS A 46 4.996 2.123 -1.830 1.00 0.00 O ATOM 638 CB LYS A 46 7.618 2.633 -4.242 1.00 0.00 C ATOM 639 CG LYS A 46 7.977 3.927 -4.956 1.00 0.00 C ATOM 640 CD LYS A 46 9.311 4.477 -4.472 1.00 0.00 C ATOM 641 CE LYS A 46 10.473 3.912 -5.271 1.00 0.00 C ATOM 642 NZ LYS A 46 11.706 4.726 -5.119 1.00 0.00 N ATOM 643 OXT LYS A 46 4.898 2.789 -3.922 1.00 0.00 O ATOM 0 H LYS A 46 7.768 1.017 -2.150 1.00 0.00 H new ATOM 0 HA LYS A 46 7.188 3.887 -2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.511 2.013 -4.160 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.901 2.080 -4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.023 3.751 -6.031 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.194 4.667 -4.787 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.308 5.564 -4.553 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.443 4.236 -3.417 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.672 2.890 -4.947 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.198 3.865 -6.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.472 4.304 -5.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.526 5.695 -5.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.985 4.750 -4.117 1.00 0.00 H new TER 657 LYS A 46