USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 28 SER OG : rot -78:sc= 0.94 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -7.62! C(o=-6.7!,f=-14!) USER MOD Single : A 1 ALA N :NH3+ -168:sc= -0.0312 (180deg=-0.219) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00661 USER MOD Single : A 12 GLN : amide:sc= -0.0239 K(o=-0.024,f=-1.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -170:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -76:sc= -1.41 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.11 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.922 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -49:sc= 0.172 USER MOD Single : A 42 TYR OH : rot 30:sc= -2.23 USER MOD Single : A 45 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -19.155 -3.171 9.857 1.00 0.00 N ATOM 2 CA ALA A 1 -19.362 -4.126 8.738 1.00 0.00 C ATOM 3 C ALA A 1 -18.033 -4.693 8.249 1.00 0.00 C ATOM 4 O ALA A 1 -17.965 -5.831 7.786 1.00 0.00 O ATOM 5 CB ALA A 1 -20.098 -3.446 7.594 1.00 0.00 C ATOM 0 H1 ALA A 1 -20.069 -2.956 10.304 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.517 -3.594 10.561 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.734 -2.293 9.491 1.00 0.00 H new ATOM 0 HA ALA A 1 -19.969 -4.953 9.106 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -20.243 -4.157 6.781 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -21.068 -3.093 7.944 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.511 -2.600 7.236 1.00 0.00 H new ATOM 13 N MET A 2 -16.979 -3.891 8.357 1.00 0.00 N ATOM 14 CA MET A 2 -15.651 -4.313 7.925 1.00 0.00 C ATOM 15 C MET A 2 -15.643 -4.646 6.437 1.00 0.00 C ATOM 16 O MET A 2 -16.224 -5.644 6.011 1.00 0.00 O ATOM 17 CB MET A 2 -15.191 -5.527 8.734 1.00 0.00 C ATOM 18 CG MET A 2 -15.011 -5.238 10.216 1.00 0.00 C ATOM 19 SD MET A 2 -13.722 -6.249 10.969 1.00 0.00 S ATOM 20 CE MET A 2 -14.368 -6.440 12.629 1.00 0.00 C ATOM 0 H MET A 2 -17.018 -2.946 8.739 1.00 0.00 H new ATOM 0 HA MET A 2 -14.961 -3.487 8.097 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.919 -6.330 8.615 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.247 -5.889 8.326 1.00 0.00 H new ATOM 0 HG2 MET A 2 -14.765 -4.184 10.350 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.954 -5.414 10.734 1.00 0.00 H new ATOM 0 HE1 MET A 2 -13.680 -7.044 13.220 1.00 0.00 H new ATOM 0 HE2 MET A 2 -14.478 -5.459 13.092 1.00 0.00 H new ATOM 0 HE3 MET A 2 -15.339 -6.933 12.587 1.00 0.00 H new ATOM 30 N ASP A 3 -14.980 -3.804 5.651 1.00 0.00 N ATOM 31 CA ASP A 3 -14.896 -4.009 4.210 1.00 0.00 C ATOM 32 C ASP A 3 -13.457 -3.870 3.724 1.00 0.00 C ATOM 33 O ASP A 3 -12.648 -3.176 4.338 1.00 0.00 O ATOM 34 CB ASP A 3 -15.792 -3.008 3.478 1.00 0.00 C ATOM 35 CG ASP A 3 -16.345 -3.568 2.182 1.00 0.00 C ATOM 36 OD1 ASP A 3 -17.575 -3.490 1.978 1.00 0.00 O ATOM 37 OD2 ASP A 3 -15.547 -4.083 1.370 1.00 0.00 O ATOM 0 H ASP A 3 -14.493 -2.973 5.988 1.00 0.00 H new ATOM 0 HA ASP A 3 -15.239 -5.020 3.992 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -16.618 -2.721 4.128 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.223 -2.103 3.266 1.00 0.00 H new ATOM 42 N CYS A 4 -13.145 -4.536 2.617 1.00 0.00 N ATOM 43 CA CYS A 4 -11.803 -4.488 2.047 1.00 0.00 C ATOM 44 C CYS A 4 -11.589 -3.195 1.269 1.00 0.00 C ATOM 45 O CYS A 4 -12.528 -2.638 0.698 1.00 0.00 O ATOM 46 CB CYS A 4 -11.565 -5.685 1.125 1.00 0.00 C ATOM 47 SG CYS A 4 -12.286 -7.250 1.722 1.00 0.00 S ATOM 0 H CYS A 4 -13.803 -5.116 2.096 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.091 -4.526 2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.980 -5.459 0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.491 -5.820 0.995 1.00 0.00 H new ATOM 52 N THR A 5 -10.347 -2.727 1.243 1.00 0.00 N ATOM 53 CA THR A 5 -10.002 -1.506 0.527 1.00 0.00 C ATOM 54 C THR A 5 -9.108 -1.826 -0.666 1.00 0.00 C ATOM 55 O THR A 5 -7.958 -1.392 -0.731 1.00 0.00 O ATOM 56 CB THR A 5 -9.303 -0.522 1.465 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.098 -0.272 2.611 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.999 0.812 0.818 1.00 0.00 C ATOM 0 H THR A 5 -9.560 -3.176 1.711 1.00 0.00 H new ATOM 0 HA THR A 5 -10.920 -1.046 0.160 1.00 0.00 H new ATOM 0 HB THR A 5 -8.360 -0.999 1.733 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.633 0.358 3.200 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.503 1.462 1.539 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.346 0.659 -0.041 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.928 1.277 0.489 1.00 0.00 H new ATOM 66 N THR A 6 -9.649 -2.599 -1.606 1.00 0.00 N ATOM 67 CA THR A 6 -8.913 -3.001 -2.804 1.00 0.00 C ATOM 68 C THR A 6 -8.104 -1.843 -3.382 1.00 0.00 C ATOM 69 O THR A 6 -8.659 -0.822 -3.786 1.00 0.00 O ATOM 70 CB THR A 6 -9.878 -3.540 -3.860 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.117 -2.855 -3.804 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.164 -5.019 -3.709 1.00 0.00 C ATOM 0 H THR A 6 -10.601 -2.962 -1.560 1.00 0.00 H new ATOM 0 HA THR A 6 -8.215 -3.787 -2.515 1.00 0.00 H new ATOM 0 HB THR A 6 -9.380 -3.378 -4.816 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.720 -3.213 -4.488 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.855 -5.337 -4.489 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.234 -5.580 -3.797 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.609 -5.206 -2.732 1.00 0.00 H new ATOM 80 N GLY A 7 -6.786 -2.015 -3.416 1.00 0.00 N ATOM 81 CA GLY A 7 -5.914 -0.984 -3.944 1.00 0.00 C ATOM 82 C GLY A 7 -4.545 -1.521 -4.316 1.00 0.00 C ATOM 83 O GLY A 7 -4.352 -2.735 -4.390 1.00 0.00 O ATOM 0 H GLY A 7 -6.306 -2.853 -3.086 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.377 -0.535 -4.823 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.802 -0.192 -3.204 1.00 0.00 H new ATOM 87 N PRO A 8 -3.566 -0.634 -4.560 1.00 0.00 N ATOM 88 CA PRO A 8 -2.207 -1.039 -4.931 1.00 0.00 C ATOM 89 C PRO A 8 -1.410 -1.595 -3.750 1.00 0.00 C ATOM 90 O PRO A 8 -0.316 -2.129 -3.930 1.00 0.00 O ATOM 91 CB PRO A 8 -1.580 0.263 -5.431 1.00 0.00 C ATOM 92 CG PRO A 8 -2.304 1.335 -4.694 1.00 0.00 C ATOM 93 CD PRO A 8 -3.710 0.833 -4.499 1.00 0.00 C ATOM 0 HA PRO A 8 -2.211 -1.844 -5.666 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.510 0.293 -5.224 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.700 0.372 -6.509 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.827 1.539 -3.735 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.298 2.268 -5.258 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.122 1.156 -3.543 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.379 1.203 -5.276 1.00 0.00 H new ATOM 101 N CYS A 9 -1.956 -1.461 -2.543 1.00 0.00 N ATOM 102 CA CYS A 9 -1.280 -1.948 -1.343 1.00 0.00 C ATOM 103 C CYS A 9 -2.101 -3.018 -0.626 1.00 0.00 C ATOM 104 O CYS A 9 -1.554 -3.828 0.123 1.00 0.00 O ATOM 105 CB CYS A 9 -0.993 -0.786 -0.390 1.00 0.00 C ATOM 106 SG CYS A 9 -0.103 -1.268 1.125 1.00 0.00 S ATOM 0 H CYS A 9 -2.860 -1.021 -2.371 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.340 -2.402 -1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.408 -0.033 -0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.937 -0.318 -0.111 1.00 0.00 H new ATOM 111 N CYS A 10 -3.411 -3.018 -0.850 1.00 0.00 N ATOM 112 CA CYS A 10 -4.290 -3.992 -0.214 1.00 0.00 C ATOM 113 C CYS A 10 -3.874 -5.418 -0.560 1.00 0.00 C ATOM 114 O CYS A 10 -3.543 -5.719 -1.707 1.00 0.00 O ATOM 115 CB CYS A 10 -5.741 -3.757 -0.637 1.00 0.00 C ATOM 116 SG CYS A 10 -6.911 -3.654 0.755 1.00 0.00 S ATOM 0 H CYS A 10 -3.886 -2.357 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.206 -3.862 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.796 -2.833 -1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.051 -4.565 -1.300 1.00 0.00 H new ATOM 121 N ARG A 11 -3.900 -6.292 0.440 1.00 0.00 N ATOM 122 CA ARG A 11 -3.533 -7.689 0.246 1.00 0.00 C ATOM 123 C ARG A 11 -4.692 -8.603 0.627 1.00 0.00 C ATOM 124 O ARG A 11 -4.851 -8.968 1.792 1.00 0.00 O ATOM 125 CB ARG A 11 -2.298 -8.037 1.080 1.00 0.00 C ATOM 126 CG ARG A 11 -1.846 -9.480 0.927 1.00 0.00 C ATOM 127 CD ARG A 11 -0.365 -9.635 1.232 1.00 0.00 C ATOM 128 NE ARG A 11 0.017 -11.036 1.393 1.00 0.00 N ATOM 129 CZ ARG A 11 1.228 -11.435 1.774 1.00 0.00 C ATOM 130 NH1 ARG A 11 2.177 -10.544 2.035 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.492 -12.729 1.896 1.00 0.00 N ATOM 0 H ARG A 11 -4.172 -6.057 1.395 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.300 -7.838 -0.808 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.479 -7.377 0.794 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.513 -7.842 2.131 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.425 -10.117 1.596 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.047 -9.820 -0.089 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.219 -9.190 0.427 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.123 -9.086 2.142 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.686 -11.750 1.202 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.980 -9.547 1.944 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.103 -10.856 2.327 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.767 -13.418 1.698 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.420 -13.035 2.188 1.00 0.00 H new ATOM 145 N GLN A 12 -5.505 -8.965 -0.364 1.00 0.00 N ATOM 146 CA GLN A 12 -6.661 -9.833 -0.143 1.00 0.00 C ATOM 147 C GLN A 12 -7.819 -9.056 0.473 1.00 0.00 C ATOM 148 O GLN A 12 -8.914 -9.006 -0.086 1.00 0.00 O ATOM 149 CB GLN A 12 -6.289 -11.018 0.755 1.00 0.00 C ATOM 150 CG GLN A 12 -7.118 -12.264 0.493 1.00 0.00 C ATOM 151 CD GLN A 12 -6.941 -13.319 1.567 1.00 0.00 C ATOM 152 OE1 GLN A 12 -6.725 -13.001 2.736 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.031 -14.585 1.173 1.00 0.00 N ATOM 0 H GLN A 12 -5.384 -8.669 -1.333 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.978 -10.215 -1.114 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.235 -11.256 0.610 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.409 -10.725 1.798 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.171 -11.989 0.430 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.840 -12.684 -0.473 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.211 -14.803 0.193 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.920 -15.339 1.851 1.00 0.00 H new ATOM 162 N CYS A 13 -7.568 -8.452 1.627 1.00 0.00 N ATOM 163 CA CYS A 13 -8.587 -7.676 2.323 1.00 0.00 C ATOM 164 C CYS A 13 -8.006 -6.987 3.555 1.00 0.00 C ATOM 165 O CYS A 13 -8.697 -6.806 4.558 1.00 0.00 O ATOM 166 CB CYS A 13 -9.752 -8.579 2.731 1.00 0.00 C ATOM 167 SG CYS A 13 -11.200 -7.683 3.380 1.00 0.00 S ATOM 0 H CYS A 13 -6.666 -8.484 2.102 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.951 -6.908 1.641 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.060 -9.168 1.867 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.404 -9.282 3.488 1.00 0.00 H new ATOM 172 N LYS A 14 -6.736 -6.600 3.477 1.00 0.00 N ATOM 173 CA LYS A 14 -6.076 -5.931 4.588 1.00 0.00 C ATOM 174 C LYS A 14 -4.825 -5.207 4.111 1.00 0.00 C ATOM 175 O LYS A 14 -3.891 -5.831 3.608 1.00 0.00 O ATOM 176 CB LYS A 14 -5.713 -6.941 5.678 1.00 0.00 C ATOM 177 CG LYS A 14 -6.880 -7.312 6.578 1.00 0.00 C ATOM 178 CD LYS A 14 -6.403 -7.913 7.890 1.00 0.00 C ATOM 179 CE LYS A 14 -7.571 -8.299 8.783 1.00 0.00 C ATOM 180 NZ LYS A 14 -7.140 -9.157 9.921 1.00 0.00 N ATOM 0 H LYS A 14 -6.146 -6.739 2.656 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.766 -5.197 5.003 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.325 -7.845 5.209 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.910 -6.530 6.290 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.481 -6.425 6.780 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.525 -8.024 6.064 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.792 -8.793 7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.767 -7.196 8.410 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.047 -7.397 9.168 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.320 -8.828 8.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.965 -9.398 10.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.709 -10.029 9.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.444 -8.643 10.499 1.00 0.00 H new ATOM 194 N LEU A 15 -4.812 -3.886 4.273 1.00 0.00 N ATOM 195 CA LEU A 15 -3.672 -3.074 3.858 1.00 0.00 C ATOM 196 C LEU A 15 -2.363 -3.707 4.315 1.00 0.00 C ATOM 197 O LEU A 15 -2.144 -3.908 5.510 1.00 0.00 O ATOM 198 CB LEU A 15 -3.796 -1.660 4.425 1.00 0.00 C ATOM 199 CG LEU A 15 -4.298 -1.584 5.870 1.00 0.00 C ATOM 200 CD1 LEU A 15 -3.196 -1.091 6.796 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.519 -0.681 5.965 1.00 0.00 C ATOM 0 H LEU A 15 -5.578 -3.356 4.689 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.668 -3.021 2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.821 -1.175 4.369 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.473 -1.088 3.790 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.586 -2.587 6.185 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.573 -1.044 7.818 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.350 -1.777 6.752 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.874 -0.098 6.482 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.861 -0.639 6.999 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.257 0.322 5.629 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.315 -1.078 5.335 1.00 0.00 H new ATOM 213 N LYS A 16 -1.500 -4.028 3.356 1.00 0.00 N ATOM 214 CA LYS A 16 -0.216 -4.651 3.659 1.00 0.00 C ATOM 215 C LYS A 16 0.486 -3.934 4.815 1.00 0.00 C ATOM 216 O LYS A 16 0.076 -2.847 5.221 1.00 0.00 O ATOM 217 CB LYS A 16 0.683 -4.649 2.421 1.00 0.00 C ATOM 218 CG LYS A 16 0.389 -5.783 1.454 1.00 0.00 C ATOM 219 CD LYS A 16 1.407 -5.831 0.325 1.00 0.00 C ATOM 220 CE LYS A 16 0.799 -6.395 -0.949 1.00 0.00 C ATOM 221 NZ LYS A 16 1.608 -6.048 -2.150 1.00 0.00 N ATOM 0 H LYS A 16 -1.666 -3.867 2.363 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.407 -5.681 3.960 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.567 -3.699 1.900 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.724 -4.714 2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.395 -6.731 1.991 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.611 -5.658 1.039 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.788 -4.828 0.134 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.257 -6.443 0.626 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.720 -7.479 -0.865 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.214 -6.010 -1.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.161 -6.451 -2.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.662 -5.014 -2.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.567 -6.437 -2.047 1.00 0.00 H new ATOM 235 N PRO A 17 1.553 -4.539 5.363 1.00 0.00 N ATOM 236 CA PRO A 17 2.306 -3.956 6.479 1.00 0.00 C ATOM 237 C PRO A 17 3.027 -2.672 6.086 1.00 0.00 C ATOM 238 O PRO A 17 3.495 -2.531 4.957 1.00 0.00 O ATOM 239 CB PRO A 17 3.328 -5.042 6.847 1.00 0.00 C ATOM 240 CG PRO A 17 2.867 -6.283 6.159 1.00 0.00 C ATOM 241 CD PRO A 17 2.107 -5.834 4.945 1.00 0.00 C ATOM 0 HA PRO A 17 1.646 -3.679 7.301 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.330 -4.763 6.521 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.373 -5.187 7.926 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.714 -6.909 5.878 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.234 -6.879 6.816 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.757 -5.733 4.076 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.322 -6.541 4.676 1.00 0.00 H new ATOM 249 N ALA A 18 3.120 -1.741 7.030 1.00 0.00 N ATOM 250 CA ALA A 18 3.794 -0.473 6.784 1.00 0.00 C ATOM 251 C ALA A 18 5.254 -0.704 6.410 1.00 0.00 C ATOM 252 O ALA A 18 5.841 -1.725 6.768 1.00 0.00 O ATOM 253 CB ALA A 18 3.694 0.424 8.008 1.00 0.00 C ATOM 0 H ALA A 18 2.738 -1.841 7.970 1.00 0.00 H new ATOM 0 HA ALA A 18 3.301 0.023 5.948 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.202 1.368 7.810 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.645 0.617 8.233 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.163 -0.069 8.860 1.00 0.00 H new ATOM 259 N GLY A 19 5.834 0.244 5.684 1.00 0.00 N ATOM 260 CA GLY A 19 7.218 0.115 5.272 1.00 0.00 C ATOM 261 C GLY A 19 7.424 -1.018 4.284 1.00 0.00 C ATOM 262 O GLY A 19 8.546 -1.488 4.095 1.00 0.00 O ATOM 0 H GLY A 19 5.371 1.098 5.374 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.549 1.051 4.822 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.841 -0.054 6.150 1.00 0.00 H new ATOM 266 N THR A 20 6.339 -1.455 3.650 1.00 0.00 N ATOM 267 CA THR A 20 6.404 -2.534 2.674 1.00 0.00 C ATOM 268 C THR A 20 5.974 -2.035 1.301 1.00 0.00 C ATOM 269 O THR A 20 4.879 -1.495 1.142 1.00 0.00 O ATOM 270 CB THR A 20 5.512 -3.698 3.110 1.00 0.00 C ATOM 271 OG1 THR A 20 5.894 -4.172 4.389 1.00 0.00 O ATOM 272 CG2 THR A 20 5.548 -4.873 2.156 1.00 0.00 C ATOM 0 H THR A 20 5.403 -1.076 3.797 1.00 0.00 H new ATOM 0 HA THR A 20 7.435 -2.883 2.613 1.00 0.00 H new ATOM 0 HB THR A 20 4.500 -3.294 3.124 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.422 -5.009 4.582 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.893 -5.662 2.526 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.209 -4.552 1.171 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.568 -5.252 2.083 1.00 0.00 H new ATOM 280 N THR A 21 6.841 -2.213 0.310 1.00 0.00 N ATOM 281 CA THR A 21 6.546 -1.773 -1.049 1.00 0.00 C ATOM 282 C THR A 21 5.175 -2.267 -1.498 1.00 0.00 C ATOM 283 O THR A 21 4.894 -3.465 -1.470 1.00 0.00 O ATOM 284 CB THR A 21 7.625 -2.260 -2.018 1.00 0.00 C ATOM 285 OG1 THR A 21 8.577 -3.069 -1.350 1.00 0.00 O ATOM 286 CG2 THR A 21 8.371 -1.126 -2.682 1.00 0.00 C ATOM 0 H THR A 21 7.752 -2.658 0.422 1.00 0.00 H new ATOM 0 HA THR A 21 6.536 -0.683 -1.053 1.00 0.00 H new ATOM 0 HB THR A 21 7.097 -2.831 -2.782 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.256 -3.370 -1.989 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.123 -1.532 -3.358 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.670 -0.511 -3.246 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.858 -0.516 -1.921 1.00 0.00 H new ATOM 294 N CYS A 22 4.323 -1.332 -1.902 1.00 0.00 N ATOM 295 CA CYS A 22 2.978 -1.668 -2.347 1.00 0.00 C ATOM 296 C CYS A 22 2.815 -1.433 -3.844 1.00 0.00 C ATOM 297 O CYS A 22 2.104 -2.174 -4.522 1.00 0.00 O ATOM 298 CB CYS A 22 1.948 -0.842 -1.577 1.00 0.00 C ATOM 299 SG CYS A 22 2.199 0.959 -1.695 1.00 0.00 S ATOM 0 H CYS A 22 4.541 -0.336 -1.930 1.00 0.00 H new ATOM 0 HA CYS A 22 2.814 -2.727 -2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.953 -1.084 -1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.976 -1.134 -0.527 1.00 0.00 H new ATOM 304 N TRP A 23 3.468 -0.395 -4.354 1.00 0.00 N ATOM 305 CA TRP A 23 3.380 -0.067 -5.771 1.00 0.00 C ATOM 306 C TRP A 23 4.604 -0.560 -6.534 1.00 0.00 C ATOM 307 O TRP A 23 4.529 -1.534 -7.282 1.00 0.00 O ATOM 308 CB TRP A 23 3.211 1.442 -5.959 1.00 0.00 C ATOM 309 CG TRP A 23 2.317 1.799 -7.106 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.731 0.938 -7.987 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.912 3.113 -7.500 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.984 1.636 -8.903 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.079 2.973 -8.626 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.172 4.393 -7.008 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.506 4.067 -9.267 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.604 5.479 -7.646 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.779 5.310 -8.765 1.00 0.00 C ATOM 0 H TRP A 23 4.062 0.231 -3.810 1.00 0.00 H new ATOM 0 HA TRP A 23 2.505 -0.576 -6.176 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.805 1.872 -5.043 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.190 1.894 -6.116 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.839 -0.136 -7.967 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.446 1.225 -9.666 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.806 4.532 -6.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.131 3.939 -10.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.799 6.475 -7.276 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.349 6.179 -9.241 1.00 0.00 H new ATOM 328 N LYS A 24 5.728 0.116 -6.340 1.00 0.00 N ATOM 329 CA LYS A 24 6.968 -0.256 -7.011 1.00 0.00 C ATOM 330 C LYS A 24 6.822 -0.154 -8.527 1.00 0.00 C ATOM 331 O LYS A 24 7.359 -0.977 -9.269 1.00 0.00 O ATOM 332 CB LYS A 24 7.367 -1.674 -6.615 1.00 0.00 C ATOM 333 CG LYS A 24 8.711 -2.111 -7.178 1.00 0.00 C ATOM 334 CD LYS A 24 8.605 -3.438 -7.913 1.00 0.00 C ATOM 335 CE LYS A 24 9.977 -4.012 -8.227 1.00 0.00 C ATOM 336 NZ LYS A 24 10.414 -5.000 -7.203 1.00 0.00 N ATOM 0 H LYS A 24 5.808 0.925 -5.724 1.00 0.00 H new ATOM 0 HA LYS A 24 7.749 0.437 -6.699 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.399 -1.743 -5.528 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.598 -2.367 -6.956 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.087 -1.347 -7.858 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.434 -2.200 -6.367 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.043 -4.148 -7.306 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.047 -3.299 -8.839 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.955 -4.490 -9.206 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.705 -3.202 -8.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.354 -5.367 -7.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.460 -4.538 -6.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.734 -5.786 -7.166 1.00 0.00 H new ATOM 350 N THR A 25 6.095 0.862 -8.979 1.00 0.00 N ATOM 351 CA THR A 25 5.879 1.076 -10.406 1.00 0.00 C ATOM 352 C THR A 25 7.198 1.357 -11.119 1.00 0.00 C ATOM 353 O THR A 25 8.244 1.488 -10.483 1.00 0.00 O ATOM 354 CB THR A 25 4.903 2.234 -10.632 1.00 0.00 C ATOM 355 OG1 THR A 25 4.280 2.611 -9.418 1.00 0.00 O ATOM 356 CG2 THR A 25 3.809 1.909 -11.626 1.00 0.00 C ATOM 0 H THR A 25 5.645 1.551 -8.377 1.00 0.00 H new ATOM 0 HA THR A 25 5.448 0.165 -10.822 1.00 0.00 H new ATOM 0 HB THR A 25 5.509 3.046 -11.034 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.588 1.956 -9.188 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.153 2.772 -11.740 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.255 1.663 -12.590 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.231 1.058 -11.265 1.00 0.00 H new ATOM 364 N SER A 26 7.140 1.445 -12.443 1.00 0.00 N ATOM 365 CA SER A 26 8.328 1.706 -13.247 1.00 0.00 C ATOM 366 C SER A 26 8.857 3.118 -13.007 1.00 0.00 C ATOM 367 O SER A 26 10.058 3.367 -13.119 1.00 0.00 O ATOM 368 CB SER A 26 8.016 1.514 -14.732 1.00 0.00 C ATOM 369 OG SER A 26 7.659 0.170 -15.009 1.00 0.00 O ATOM 0 H SER A 26 6.281 1.339 -12.983 1.00 0.00 H new ATOM 0 HA SER A 26 9.098 0.996 -12.947 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.202 2.177 -15.024 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.885 1.793 -15.328 1.00 0.00 H new ATOM 0 HG SER A 26 7.463 0.074 -15.964 1.00 0.00 H new ATOM 375 N VAL A 27 7.956 4.039 -12.680 1.00 0.00 N ATOM 376 CA VAL A 27 8.338 5.424 -12.428 1.00 0.00 C ATOM 377 C VAL A 27 7.571 5.997 -11.239 1.00 0.00 C ATOM 378 O VAL A 27 7.155 7.156 -11.253 1.00 0.00 O ATOM 379 CB VAL A 27 8.091 6.308 -13.667 1.00 0.00 C ATOM 380 CG1 VAL A 27 6.607 6.364 -14.002 1.00 0.00 C ATOM 381 CG2 VAL A 27 8.652 7.707 -13.448 1.00 0.00 C ATOM 0 H VAL A 27 6.958 3.852 -12.583 1.00 0.00 H new ATOM 0 HA VAL A 27 9.404 5.425 -12.200 1.00 0.00 H new ATOM 0 HB VAL A 27 8.611 5.863 -14.515 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.456 6.993 -14.879 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.243 5.358 -14.210 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.059 6.781 -13.157 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.468 8.316 -14.333 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.165 8.163 -12.586 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.725 7.645 -13.267 1.00 0.00 H new ATOM 391 N SER A 28 7.386 5.178 -10.211 1.00 0.00 N ATOM 392 CA SER A 28 6.667 5.606 -9.018 1.00 0.00 C ATOM 393 C SER A 28 7.310 5.036 -7.758 1.00 0.00 C ATOM 394 O SER A 28 7.994 5.745 -7.020 1.00 0.00 O ATOM 395 CB SER A 28 5.200 5.176 -9.104 1.00 0.00 C ATOM 396 OG SER A 28 4.334 6.292 -8.991 1.00 0.00 O ATOM 0 H SER A 28 7.723 4.216 -10.179 1.00 0.00 H new ATOM 0 HA SER A 28 6.716 6.693 -8.962 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.022 4.668 -10.052 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.981 4.460 -8.312 1.00 0.00 H new ATOM 0 HG SER A 28 4.259 6.554 -8.050 1.00 0.00 H new ATOM 402 N SER A 29 7.080 3.752 -7.520 1.00 0.00 N ATOM 403 CA SER A 29 7.627 3.073 -6.349 1.00 0.00 C ATOM 404 C SER A 29 7.266 3.811 -5.066 1.00 0.00 C ATOM 405 O SER A 29 7.911 4.792 -4.697 1.00 0.00 O ATOM 406 CB SER A 29 9.147 2.939 -6.469 1.00 0.00 C ATOM 407 OG SER A 29 9.499 1.991 -7.462 1.00 0.00 O ATOM 0 H SER A 29 6.515 3.155 -8.125 1.00 0.00 H new ATOM 0 HA SER A 29 7.186 2.077 -6.305 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.582 3.907 -6.716 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.565 2.637 -5.509 1.00 0.00 H new ATOM 0 HG SER A 29 10.475 1.925 -7.520 1.00 0.00 H new ATOM 413 N HIS A 30 6.219 3.336 -4.400 1.00 0.00 N ATOM 414 CA HIS A 30 5.752 3.951 -3.166 1.00 0.00 C ATOM 415 C HIS A 30 5.529 2.904 -2.080 1.00 0.00 C ATOM 416 O HIS A 30 4.904 1.870 -2.318 1.00 0.00 O ATOM 417 CB HIS A 30 4.456 4.718 -3.433 1.00 0.00 C ATOM 418 CG HIS A 30 4.563 5.669 -4.583 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.243 7.006 -4.490 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.971 5.469 -5.858 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.450 7.588 -5.658 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.894 6.679 -6.505 1.00 0.00 N ATOM 0 H HIS A 30 5.677 2.524 -4.697 1.00 0.00 H new ATOM 0 HA HIS A 30 6.517 4.642 -2.813 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.654 4.007 -3.631 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.177 5.271 -2.536 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.900 7.473 -3.651 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.296 4.533 -6.287 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.284 8.631 -5.882 1.00 0.00 H new ATOM 431 N TYR A 31 6.043 3.182 -0.886 1.00 0.00 N ATOM 432 CA TYR A 31 5.900 2.267 0.241 1.00 0.00 C ATOM 433 C TYR A 31 4.582 2.508 0.968 1.00 0.00 C ATOM 434 O TYR A 31 3.974 3.569 0.834 1.00 0.00 O ATOM 435 CB TYR A 31 7.068 2.440 1.214 1.00 0.00 C ATOM 436 CG TYR A 31 8.257 1.561 0.900 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.806 1.530 -0.376 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.833 0.764 1.881 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.893 0.728 -0.666 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.921 -0.040 1.599 1.00 0.00 C ATOM 441 CZ TYR A 31 10.447 -0.054 0.325 1.00 0.00 C ATOM 442 OH TYR A 31 11.531 -0.854 0.041 1.00 0.00 O ATOM 0 H TYR A 31 6.562 4.034 -0.674 1.00 0.00 H new ATOM 0 HA TYR A 31 5.904 1.248 -0.145 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.386 3.483 1.204 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.723 2.221 2.224 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.376 2.143 -1.154 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.424 0.773 2.880 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.306 0.714 -1.664 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.357 -0.654 2.373 1.00 0.00 H new ATOM 0 HH TYR A 31 11.800 -1.339 0.849 1.00 0.00 H new ATOM 452 N CYS A 32 4.146 1.519 1.743 1.00 0.00 N ATOM 453 CA CYS A 32 2.903 1.632 2.492 1.00 0.00 C ATOM 454 C CYS A 32 3.180 2.029 3.938 1.00 0.00 C ATOM 455 O CYS A 32 4.307 1.911 4.419 1.00 0.00 O ATOM 456 CB CYS A 32 2.127 0.313 2.445 1.00 0.00 C ATOM 457 SG CYS A 32 0.371 0.502 1.998 1.00 0.00 S ATOM 0 H CYS A 32 4.635 0.633 1.867 1.00 0.00 H new ATOM 0 HA CYS A 32 2.296 2.411 2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.605 -0.352 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.193 -0.171 3.420 1.00 0.00 H new ATOM 462 N THR A 33 2.147 2.501 4.626 1.00 0.00 N ATOM 463 CA THR A 33 2.282 2.917 6.017 1.00 0.00 C ATOM 464 C THR A 33 1.405 2.064 6.929 1.00 0.00 C ATOM 465 O THR A 33 1.081 2.467 8.047 1.00 0.00 O ATOM 466 CB THR A 33 1.909 4.393 6.169 1.00 0.00 C ATOM 467 OG1 THR A 33 0.502 4.556 6.185 1.00 0.00 O ATOM 468 CG2 THR A 33 2.459 5.268 5.062 1.00 0.00 C ATOM 0 H THR A 33 1.207 2.605 4.244 1.00 0.00 H new ATOM 0 HA THR A 33 3.323 2.779 6.310 1.00 0.00 H new ATOM 0 HB THR A 33 2.354 4.706 7.113 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.284 5.506 6.285 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.157 6.302 5.231 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.547 5.204 5.054 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.069 4.929 4.102 1.00 0.00 H new ATOM 476 N GLY A 34 1.023 0.883 6.448 1.00 0.00 N ATOM 477 CA GLY A 34 0.187 -0.007 7.235 1.00 0.00 C ATOM 478 C GLY A 34 -1.022 0.694 7.829 1.00 0.00 C ATOM 479 O GLY A 34 -1.542 0.277 8.864 1.00 0.00 O ATOM 0 H GLY A 34 1.278 0.527 5.527 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.149 -0.832 6.607 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.782 -0.440 8.039 1.00 0.00 H new ATOM 483 N ARG A 35 -1.470 1.760 7.173 1.00 0.00 N ATOM 484 CA ARG A 35 -2.624 2.519 7.643 1.00 0.00 C ATOM 485 C ARG A 35 -3.791 2.395 6.669 1.00 0.00 C ATOM 486 O ARG A 35 -4.951 2.341 7.077 1.00 0.00 O ATOM 487 CB ARG A 35 -2.252 3.992 7.827 1.00 0.00 C ATOM 488 CG ARG A 35 -1.622 4.296 9.176 1.00 0.00 C ATOM 489 CD ARG A 35 -2.656 4.790 10.175 1.00 0.00 C ATOM 490 NE ARG A 35 -2.074 5.024 11.494 1.00 0.00 N ATOM 491 CZ ARG A 35 -2.652 5.762 12.439 1.00 0.00 C ATOM 492 NH1 ARG A 35 -3.825 6.340 12.215 1.00 0.00 N ATOM 493 NH2 ARG A 35 -2.054 5.923 13.612 1.00 0.00 N ATOM 0 H ARG A 35 -1.051 2.118 6.314 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.931 2.106 8.604 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.560 4.285 7.038 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.147 4.602 7.708 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.139 3.399 9.564 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.844 5.049 9.054 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.103 5.713 9.807 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.459 4.058 10.258 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.172 4.597 11.703 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.289 6.220 11.315 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.263 6.904 12.943 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.152 5.481 13.789 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.496 6.488 14.337 1.00 0.00 H new ATOM 507 N SER A 36 -3.474 2.350 5.380 1.00 0.00 N ATOM 508 CA SER A 36 -4.492 2.230 4.343 1.00 0.00 C ATOM 509 C SER A 36 -4.034 1.272 3.248 1.00 0.00 C ATOM 510 O SER A 36 -2.880 0.844 3.230 1.00 0.00 O ATOM 511 CB SER A 36 -4.803 3.601 3.741 1.00 0.00 C ATOM 512 OG SER A 36 -5.204 4.519 4.744 1.00 0.00 O ATOM 0 H SER A 36 -2.518 2.395 5.028 1.00 0.00 H new ATOM 0 HA SER A 36 -5.398 1.830 4.799 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.922 3.983 3.225 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.592 3.504 2.996 1.00 0.00 H new ATOM 0 HG SER A 36 -5.396 5.388 4.334 1.00 0.00 H new ATOM 518 N CYS A 37 -4.942 0.940 2.336 1.00 0.00 N ATOM 519 CA CYS A 37 -4.620 0.033 1.241 1.00 0.00 C ATOM 520 C CYS A 37 -4.137 0.801 0.012 1.00 0.00 C ATOM 521 O CYS A 37 -3.954 0.221 -1.059 1.00 0.00 O ATOM 522 CB CYS A 37 -5.840 -0.816 0.883 1.00 0.00 C ATOM 523 SG CYS A 37 -6.087 -2.255 1.974 1.00 0.00 S ATOM 0 H CYS A 37 -5.902 1.284 2.333 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.813 -0.621 1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.730 -0.188 0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.738 -1.165 -0.145 1.00 0.00 H new ATOM 528 N GLU A 38 -3.926 2.105 0.172 1.00 0.00 N ATOM 529 CA GLU A 38 -3.459 2.944 -0.926 1.00 0.00 C ATOM 530 C GLU A 38 -1.991 3.313 -0.737 1.00 0.00 C ATOM 531 O GLU A 38 -1.466 3.258 0.375 1.00 0.00 O ATOM 532 CB GLU A 38 -4.309 4.213 -1.024 1.00 0.00 C ATOM 533 CG GLU A 38 -4.544 4.679 -2.451 1.00 0.00 C ATOM 534 CD GLU A 38 -5.924 4.314 -2.963 1.00 0.00 C ATOM 535 OE1 GLU A 38 -6.022 3.820 -4.106 1.00 0.00 O ATOM 536 OE2 GLU A 38 -6.907 4.522 -2.220 1.00 0.00 O ATOM 0 H GLU A 38 -4.071 2.602 1.051 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.558 2.379 -1.853 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.272 4.033 -0.546 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.820 5.012 -0.466 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.416 5.760 -2.502 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.790 4.237 -3.103 1.00 0.00 H new ATOM 543 N CYS A 39 -1.333 3.689 -1.830 1.00 0.00 N ATOM 544 CA CYS A 39 0.076 4.065 -1.780 1.00 0.00 C ATOM 545 C CYS A 39 0.241 5.581 -1.875 1.00 0.00 C ATOM 546 O CYS A 39 -0.398 6.229 -2.704 1.00 0.00 O ATOM 547 CB CYS A 39 0.846 3.387 -2.915 1.00 0.00 C ATOM 548 SG CYS A 39 0.707 1.571 -2.929 1.00 0.00 S ATOM 0 H CYS A 39 -1.752 3.741 -2.759 1.00 0.00 H new ATOM 0 HA CYS A 39 0.480 3.733 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.485 3.775 -3.867 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.899 3.659 -2.839 1.00 0.00 H new ATOM 553 N PRO A 40 1.105 6.171 -1.028 1.00 0.00 N ATOM 554 CA PRO A 40 1.346 7.618 -1.032 1.00 0.00 C ATOM 555 C PRO A 40 1.761 8.129 -2.407 1.00 0.00 C ATOM 556 O PRO A 40 1.900 7.353 -3.352 1.00 0.00 O ATOM 557 CB PRO A 40 2.490 7.798 -0.030 1.00 0.00 C ATOM 558 CG PRO A 40 2.414 6.603 0.856 1.00 0.00 C ATOM 559 CD PRO A 40 1.914 5.480 -0.007 1.00 0.00 C ATOM 0 HA PRO A 40 0.447 8.179 -0.775 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.454 7.854 -0.536 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.375 8.720 0.540 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.391 6.366 1.277 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.740 6.781 1.694 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.735 4.921 -0.455 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.318 4.768 0.564 1.00 0.00 H new ATOM 567 N SER A 41 1.959 9.439 -2.511 1.00 0.00 N ATOM 568 CA SER A 41 2.360 10.052 -3.772 1.00 0.00 C ATOM 569 C SER A 41 3.853 10.367 -3.777 1.00 0.00 C ATOM 570 O SER A 41 4.307 11.252 -4.503 1.00 0.00 O ATOM 571 CB SER A 41 1.556 11.330 -4.019 1.00 0.00 C ATOM 572 OG SER A 41 1.612 11.712 -5.383 1.00 0.00 O ATOM 0 H SER A 41 1.849 10.096 -1.738 1.00 0.00 H new ATOM 0 HA SER A 41 2.156 9.341 -4.573 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.518 11.173 -3.724 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.946 12.135 -3.396 1.00 0.00 H new ATOM 0 HG SER A 41 2.544 11.710 -5.685 1.00 0.00 H new ATOM 578 N TYR A 42 4.613 9.637 -2.967 1.00 0.00 N ATOM 579 CA TYR A 42 6.055 9.840 -2.883 1.00 0.00 C ATOM 580 C TYR A 42 6.769 8.531 -2.552 1.00 0.00 C ATOM 581 O TYR A 42 6.226 7.679 -1.849 1.00 0.00 O ATOM 582 CB TYR A 42 6.383 10.899 -1.828 1.00 0.00 C ATOM 583 CG TYR A 42 6.065 10.468 -0.414 1.00 0.00 C ATOM 584 CD1 TYR A 42 4.778 10.585 0.096 1.00 0.00 C ATOM 585 CD2 TYR A 42 7.052 9.944 0.411 1.00 0.00 C ATOM 586 CE1 TYR A 42 4.484 10.193 1.388 1.00 0.00 C ATOM 587 CE2 TYR A 42 6.766 9.549 1.704 1.00 0.00 C ATOM 588 CZ TYR A 42 5.481 9.676 2.188 1.00 0.00 C ATOM 589 OH TYR A 42 5.192 9.283 3.475 1.00 0.00 O ATOM 0 H TYR A 42 4.255 8.900 -2.360 1.00 0.00 H new ATOM 0 HA TYR A 42 6.406 10.188 -3.854 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.442 11.148 -1.893 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.827 11.809 -2.055 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.994 10.989 -0.528 1.00 0.00 H new ATOM 0 HD2 TYR A 42 8.060 9.844 0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.478 10.291 1.769 1.00 0.00 H new ATOM 0 HE2 TYR A 42 7.545 9.143 2.332 1.00 0.00 H new ATOM 0 HH TYR A 42 4.261 8.980 3.523 1.00 0.00 H new ATOM 599 N PRO A 43 8.002 8.353 -3.058 1.00 0.00 N ATOM 600 CA PRO A 43 8.788 7.140 -2.813 1.00 0.00 C ATOM 601 C PRO A 43 9.320 7.071 -1.385 1.00 0.00 C ATOM 602 O PRO A 43 8.909 7.846 -0.521 1.00 0.00 O ATOM 603 CB PRO A 43 9.942 7.262 -3.808 1.00 0.00 C ATOM 604 CG PRO A 43 10.105 8.728 -4.013 1.00 0.00 C ATOM 605 CD PRO A 43 8.725 9.318 -3.909 1.00 0.00 C ATOM 0 HA PRO A 43 8.192 6.236 -2.937 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.854 6.812 -3.415 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.714 6.753 -4.745 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.769 9.155 -3.262 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.547 8.939 -4.987 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.746 10.312 -3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.257 9.419 -4.888 1.00 0.00 H new ATOM 613 N GLY A 44 10.236 6.139 -1.145 1.00 0.00 N ATOM 614 CA GLY A 44 10.809 5.986 0.179 1.00 0.00 C ATOM 615 C GLY A 44 10.042 4.997 1.033 1.00 0.00 C ATOM 616 O GLY A 44 9.462 4.041 0.518 1.00 0.00 O ATOM 0 H GLY A 44 10.592 5.487 -1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 44 11.844 5.656 0.087 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.826 6.955 0.678 1.00 0.00 H new ATOM 620 N ASN A 45 10.038 5.226 2.342 1.00 0.00 N ATOM 621 CA ASN A 45 9.336 4.347 3.270 1.00 0.00 C ATOM 622 C ASN A 45 7.933 4.871 3.560 1.00 0.00 C ATOM 623 O ASN A 45 6.962 4.115 3.547 1.00 0.00 O ATOM 624 CB ASN A 45 10.123 4.215 4.575 1.00 0.00 C ATOM 625 CG ASN A 45 11.588 3.908 4.338 1.00 0.00 C ATOM 626 OD1 ASN A 45 11.974 3.462 3.257 1.00 0.00 O ATOM 627 ND2 ASN A 45 12.414 4.146 5.350 1.00 0.00 N ATOM 0 H ASN A 45 10.513 6.013 2.784 1.00 0.00 H new ATOM 0 HA ASN A 45 9.249 3.365 2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 45 10.036 5.141 5.144 1.00 0.00 H new ATOM 0 HB3 ASN A 45 9.683 3.425 5.183 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.412 3.959 5.249 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.051 4.516 6.228 1.00 0.00 H new ATOM 634 N GLY A 46 7.834 6.170 3.822 1.00 0.00 N ATOM 635 CA GLY A 46 6.546 6.773 4.111 1.00 0.00 C ATOM 636 C GLY A 46 5.560 6.610 2.971 1.00 0.00 C ATOM 637 O GLY A 46 4.425 6.157 3.228 1.00 0.00 O ATOM 638 OXT GLY A 46 5.923 6.935 1.821 1.00 0.00 O ATOM 0 H GLY A 46 8.623 6.816 3.839 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.132 6.322 5.013 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.684 7.834 4.319 1.00 0.00 H new TER 642 GLY A 46