USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 287 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 9 CYS SG : rot 160:sc= 0 USER MOD Set 1.2: A 14 CYS SG : rot 61:sc= 0.219 USER MOD Set 1.3: A 16 GLN : amide:sc= 0.259 X(o=1.1,f=0.84) USER MOD Set 1.4: A 27 HIS : no HD1:sc= 0.305 K(o=1.1,f=-4.3) USER MOD Set 1.5: A 31 HIS : no HD1:sc= 0.294 K(o=1.1,f=-5.7!) USER MOD Single : A 1 MET CE :methyl -172:sc= -0.0033 (180deg=-0.149) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0.926 (180deg=0.594) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00683 USER MOD Single : A 5 LYS NZ :NH3+ 177:sc= 1.73 (180deg=1.7) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0137 USER MOD Single : A 19 THR OG1 : rot 70:sc= 1.24 USER MOD Single : A 20 ASN : amide:sc= -0.268 K(o=-0.27,f=-1.6) USER MOD Single : A 23 HIS : no HD1:sc= -0.0147 X(o=-0.015,f=-0.12) USER MOD Single : A 28 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0173) USER MOD Single : A 29 HIS : no HD1:sc=-0.00111 X(o=-0.0011,f=-0.27) USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0.73 (180deg=0.646) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc=-0.00709 USER MOD Single : A 36 LYS NZ :NH3+ 147:sc= 1.25 (180deg=0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.460 6.457 4.114 1.00 9.25 N ATOM 2 CA MET A 1 -17.784 5.911 3.760 1.00 8.60 C ATOM 3 C MET A 1 -18.314 4.983 4.865 1.00 7.30 C ATOM 4 O MET A 1 -19.379 4.393 4.699 1.00 8.34 O ATOM 5 CB MET A 1 -17.716 5.152 2.427 1.00 10.05 C ATOM 6 CG MET A 1 -17.150 6.058 1.328 1.00 12.48 C ATOM 7 SD MET A 1 -17.319 5.383 -0.345 1.00 14.50 S ATOM 8 CE MET A 1 -16.276 3.913 -0.179 1.00 14.21 C ATOM 0 H1 MET A 1 -16.179 7.169 3.410 1.00 9.25 H new ATOM 0 H2 MET A 1 -16.507 6.899 5.054 1.00 9.25 H new ATOM 0 H3 MET A 1 -15.760 5.688 4.127 1.00 9.25 H new ATOM 0 HA MET A 1 -18.472 6.750 3.656 1.00 8.60 H new ATOM 0 HB2 MET A 1 -17.090 4.267 2.536 1.00 10.05 H new ATOM 0 HB3 MET A 1 -18.711 4.806 2.146 1.00 10.05 H new ATOM 0 HG2 MET A 1 -17.655 7.023 1.372 1.00 12.48 H new ATOM 0 HG3 MET A 1 -16.095 6.241 1.530 1.00 12.48 H new ATOM 0 HE1 MET A 1 -16.146 3.447 -1.156 1.00 14.21 H new ATOM 0 HE2 MET A 1 -15.302 4.201 0.218 1.00 14.21 H new ATOM 0 HE3 MET A 1 -16.750 3.205 0.501 1.00 14.21 H new ATOM 20 N SER A 2 -17.565 4.857 5.983 1.00 5.30 N ATOM 21 CA SER A 2 -17.944 4.012 7.124 1.00 4.51 C ATOM 22 C SER A 2 -17.691 2.536 6.801 1.00 3.05 C ATOM 23 O SER A 2 -17.001 1.847 7.556 1.00 3.33 O ATOM 24 CB SER A 2 -19.409 4.251 7.523 1.00 4.31 C ATOM 25 OG SER A 2 -19.679 5.639 7.532 1.00 6.29 O ATOM 0 H SER A 2 -16.678 5.343 6.114 1.00 5.30 H new ATOM 0 HA SER A 2 -17.323 4.285 7.977 1.00 4.51 H new ATOM 0 HB2 SER A 2 -20.074 3.746 6.823 1.00 4.31 H new ATOM 0 HB3 SER A 2 -19.602 3.827 8.508 1.00 4.31 H new ATOM 0 HG SER A 2 -20.614 5.789 7.785 1.00 6.29 H new ATOM 31 N ASP A 3 -18.242 2.053 5.681 1.00 1.98 N ATOM 32 CA ASP A 3 -18.053 0.677 5.257 1.00 1.35 C ATOM 33 C ASP A 3 -16.573 0.431 4.969 1.00 1.44 C ATOM 34 O ASP A 3 -16.005 -0.561 5.427 1.00 2.11 O ATOM 35 CB ASP A 3 -18.900 0.411 4.012 1.00 1.60 C ATOM 36 CG ASP A 3 -18.679 -1.006 3.500 1.00 2.93 C ATOM 37 OD1 ASP A 3 -19.172 -1.935 4.175 1.00 5.39 O ATOM 38 OD2 ASP A 3 -18.020 -1.132 2.447 1.00 1.71 O ATOM 0 H ASP A 3 -18.825 2.607 5.054 1.00 1.98 H new ATOM 0 HA ASP A 3 -18.370 -0.004 6.047 1.00 1.35 H new ATOM 0 HB2 ASP A 3 -19.954 0.558 4.246 1.00 1.60 H new ATOM 0 HB3 ASP A 3 -18.644 1.128 3.232 1.00 1.60 H new ATOM 43 N ASP A 4 -15.950 1.344 4.213 1.00 1.68 N ATOM 44 CA ASP A 4 -14.541 1.236 3.874 1.00 2.24 C ATOM 45 C ASP A 4 -13.700 1.297 5.146 1.00 1.70 C ATOM 46 O ASP A 4 -14.064 1.981 6.103 1.00 2.12 O ATOM 47 CB ASP A 4 -14.156 2.366 2.911 1.00 3.15 C ATOM 48 CG ASP A 4 -14.057 3.705 3.635 1.00 2.64 C ATOM 49 OD1 ASP A 4 -15.101 4.149 4.162 1.00 3.97 O ATOM 50 OD2 ASP A 4 -12.938 4.265 3.646 1.00 1.44 O ATOM 0 H ASP A 4 -16.411 2.168 3.826 1.00 1.68 H new ATOM 0 HA ASP A 4 -14.353 0.282 3.382 1.00 2.24 H new ATOM 0 HB2 ASP A 4 -13.201 2.134 2.439 1.00 3.15 H new ATOM 0 HB3 ASP A 4 -14.897 2.435 2.114 1.00 3.15 H new ATOM 55 N LYS A 5 -12.573 0.574 5.153 1.00 0.94 N ATOM 56 CA LYS A 5 -11.674 0.534 6.298 1.00 0.58 C ATOM 57 C LYS A 5 -10.331 1.145 5.890 1.00 0.86 C ATOM 58 O LYS A 5 -9.932 1.021 4.739 1.00 1.14 O ATOM 59 CB LYS A 5 -11.495 -0.922 6.753 1.00 0.44 C ATOM 60 CG LYS A 5 -12.849 -1.533 7.176 1.00 0.52 C ATOM 61 CD LYS A 5 -13.180 -1.181 8.643 1.00 3.26 C ATOM 62 CE LYS A 5 -14.216 -0.045 8.724 1.00 5.35 C ATOM 63 NZ LYS A 5 -15.504 -0.427 8.109 1.00 6.69 N ATOM 0 H LYS A 5 -12.265 0.004 4.365 1.00 0.94 H new ATOM 0 HA LYS A 5 -12.087 1.106 7.128 1.00 0.58 H new ATOM 0 HB2 LYS A 5 -11.062 -1.510 5.944 1.00 0.44 H new ATOM 0 HB3 LYS A 5 -10.795 -0.964 7.588 1.00 0.44 H new ATOM 0 HG2 LYS A 5 -13.639 -1.163 6.522 1.00 0.52 H new ATOM 0 HG3 LYS A 5 -12.817 -2.616 7.056 1.00 0.52 H new ATOM 0 HD2 LYS A 5 -13.564 -2.064 9.154 1.00 3.26 H new ATOM 0 HD3 LYS A 5 -12.269 -0.884 9.163 1.00 3.26 H new ATOM 0 HE2 LYS A 5 -14.378 0.224 9.768 1.00 5.35 H new ATOM 0 HE3 LYS A 5 -13.824 0.840 8.224 1.00 5.35 H new ATOM 0 HZ1 LYS A 5 -16.189 0.346 8.230 1.00 6.69 H new ATOM 0 HZ2 LYS A 5 -15.364 -0.610 7.095 1.00 6.69 H new ATOM 0 HZ3 LYS A 5 -15.867 -1.286 8.569 1.00 6.69 H new ATOM 77 N PRO A 6 -9.626 1.814 6.820 1.00 1.30 N ATOM 78 CA PRO A 6 -8.349 2.427 6.529 1.00 1.54 C ATOM 79 C PRO A 6 -7.265 1.364 6.338 1.00 0.98 C ATOM 80 O PRO A 6 -6.858 0.713 7.299 1.00 1.11 O ATOM 81 CB PRO A 6 -8.041 3.310 7.736 1.00 2.27 C ATOM 82 CG PRO A 6 -8.989 2.864 8.855 1.00 2.52 C ATOM 83 CD PRO A 6 -10.063 2.002 8.191 1.00 1.91 C ATOM 0 HA PRO A 6 -8.378 3.003 5.604 1.00 1.54 H new ATOM 0 HB2 PRO A 6 -7.001 3.200 8.042 1.00 2.27 H new ATOM 0 HB3 PRO A 6 -8.193 4.362 7.496 1.00 2.27 H new ATOM 0 HG2 PRO A 6 -8.452 2.298 9.616 1.00 2.52 H new ATOM 0 HG3 PRO A 6 -9.435 3.725 9.353 1.00 2.52 H new ATOM 0 HD2 PRO A 6 -10.168 1.045 8.703 1.00 1.91 H new ATOM 0 HD3 PRO A 6 -11.036 2.492 8.228 1.00 1.91 H new ATOM 91 N PHE A 7 -6.794 1.199 5.097 1.00 0.60 N ATOM 92 CA PHE A 7 -5.739 0.244 4.790 1.00 0.06 C ATOM 93 C PHE A 7 -4.391 0.944 4.905 1.00 0.06 C ATOM 94 O PHE A 7 -3.965 1.618 3.970 1.00 0.08 O ATOM 95 CB PHE A 7 -5.946 -0.311 3.379 1.00 0.60 C ATOM 96 CG PHE A 7 -7.269 -1.019 3.215 1.00 0.67 C ATOM 97 CD1 PHE A 7 -7.388 -2.378 3.551 1.00 0.85 C ATOM 98 CD2 PHE A 7 -8.385 -0.313 2.745 1.00 0.94 C ATOM 99 CE1 PHE A 7 -8.625 -3.029 3.417 1.00 0.90 C ATOM 100 CE2 PHE A 7 -9.622 -0.961 2.613 1.00 0.99 C ATOM 101 CZ PHE A 7 -9.743 -2.320 2.946 1.00 0.80 C ATOM 0 H PHE A 7 -7.133 1.721 4.289 1.00 0.60 H new ATOM 0 HA PHE A 7 -5.767 -0.589 5.493 1.00 0.06 H new ATOM 0 HB2 PHE A 7 -5.885 0.506 2.660 1.00 0.60 H new ATOM 0 HB3 PHE A 7 -5.138 -1.003 3.144 1.00 0.60 H new ATOM 0 HD1 PHE A 7 -6.528 -2.922 3.912 1.00 0.85 H new ATOM 0 HD2 PHE A 7 -8.292 0.731 2.484 1.00 0.94 H new ATOM 0 HE1 PHE A 7 -8.717 -4.074 3.676 1.00 0.90 H new ATOM 0 HE2 PHE A 7 -10.482 -0.414 2.255 1.00 0.99 H new ATOM 0 HZ PHE A 7 -10.695 -2.820 2.840 1.00 0.80 H new ATOM 111 N LEU A 8 -3.729 0.794 6.058 1.00 0.06 N ATOM 112 CA LEU A 8 -2.448 1.438 6.307 1.00 0.08 C ATOM 113 C LEU A 8 -1.300 0.509 5.910 1.00 0.07 C ATOM 114 O LEU A 8 -1.132 -0.560 6.493 1.00 0.07 O ATOM 115 CB LEU A 8 -2.360 1.817 7.792 1.00 0.10 C ATOM 116 CG LEU A 8 -1.137 2.720 8.036 1.00 0.44 C ATOM 117 CD1 LEU A 8 -1.514 3.837 9.012 1.00 0.67 C ATOM 118 CD2 LEU A 8 0.012 1.898 8.631 1.00 1.23 C ATOM 0 H LEU A 8 -4.068 0.226 6.835 1.00 0.06 H new ATOM 0 HA LEU A 8 -2.367 2.342 5.703 1.00 0.08 H new ATOM 0 HB2 LEU A 8 -3.270 2.333 8.098 1.00 0.10 H new ATOM 0 HB3 LEU A 8 -2.284 0.916 8.401 1.00 0.10 H new ATOM 0 HG LEU A 8 -0.818 3.150 7.086 1.00 0.44 H new ATOM 0 HD11 LEU A 8 -0.648 4.476 9.185 1.00 0.67 H new ATOM 0 HD12 LEU A 8 -2.325 4.430 8.590 1.00 0.67 H new ATOM 0 HD13 LEU A 8 -1.837 3.401 9.957 1.00 0.67 H new ATOM 0 HD21 LEU A 8 0.873 2.545 8.800 1.00 1.23 H new ATOM 0 HD22 LEU A 8 -0.305 1.461 9.578 1.00 1.23 H new ATOM 0 HD23 LEU A 8 0.287 1.102 7.939 1.00 1.23 H new ATOM 130 N CYS A 9 -0.506 0.928 4.918 1.00 0.08 N ATOM 131 CA CYS A 9 0.653 0.166 4.476 1.00 0.11 C ATOM 132 C CYS A 9 1.768 0.323 5.498 1.00 0.37 C ATOM 133 O CYS A 9 2.486 1.318 5.470 1.00 0.51 O ATOM 134 CB CYS A 9 1.119 0.680 3.113 1.00 0.16 C ATOM 135 SG CYS A 9 2.660 -0.168 2.665 1.00 0.17 S ATOM 0 H CYS A 9 -0.652 1.798 4.407 1.00 0.08 H new ATOM 0 HA CYS A 9 0.388 -0.887 4.384 1.00 0.11 H new ATOM 0 HB2 CYS A 9 0.354 0.496 2.359 1.00 0.16 H new ATOM 0 HB3 CYS A 9 1.278 1.758 3.150 1.00 0.16 H new ATOM 0 HG CYS A 9 2.845 -0.082 1.381 1.00 0.17 H new ATOM 140 N THR A 10 1.912 -0.658 6.395 1.00 0.55 N ATOM 141 CA THR A 10 2.939 -0.624 7.423 1.00 0.80 C ATOM 142 C THR A 10 4.315 -0.416 6.783 1.00 1.07 C ATOM 143 O THR A 10 4.845 -1.319 6.138 1.00 1.20 O ATOM 144 CB THR A 10 2.895 -1.938 8.213 1.00 0.90 C ATOM 145 OG1 THR A 10 1.560 -2.222 8.574 1.00 0.66 O ATOM 146 CG2 THR A 10 3.748 -1.813 9.478 1.00 1.11 C ATOM 0 H THR A 10 1.321 -1.489 6.423 1.00 0.55 H new ATOM 0 HA THR A 10 2.757 0.207 8.104 1.00 0.80 H new ATOM 0 HB THR A 10 3.288 -2.744 7.593 1.00 0.90 H new ATOM 0 HG1 THR A 10 1.529 -3.062 9.078 1.00 0.66 H new ATOM 0 HG21 THR A 10 3.713 -2.749 10.035 1.00 1.11 H new ATOM 0 HG22 THR A 10 4.779 -1.594 9.201 1.00 1.11 H new ATOM 0 HG23 THR A 10 3.360 -1.006 10.100 1.00 1.11 H new ATOM 154 N ALA A 11 4.885 0.782 6.964 1.00 1.21 N ATOM 155 CA ALA A 11 6.190 1.115 6.422 1.00 1.47 C ATOM 156 C ALA A 11 6.752 2.312 7.196 1.00 1.84 C ATOM 157 O ALA A 11 5.985 3.156 7.655 1.00 1.98 O ATOM 158 CB ALA A 11 6.054 1.429 4.930 1.00 1.22 C ATOM 0 H ALA A 11 4.449 1.539 7.490 1.00 1.21 H new ATOM 0 HA ALA A 11 6.878 0.276 6.529 1.00 1.47 H new ATOM 0 HB1 ALA A 11 7.032 1.679 4.520 1.00 1.22 H new ATOM 0 HB2 ALA A 11 5.655 0.558 4.410 1.00 1.22 H new ATOM 0 HB3 ALA A 11 5.378 2.273 4.796 1.00 1.22 H new ATOM 164 N PRO A 12 8.089 2.383 7.355 1.00 2.08 N ATOM 165 CA PRO A 12 8.743 3.434 8.119 1.00 2.43 C ATOM 166 C PRO A 12 8.647 4.784 7.408 1.00 2.32 C ATOM 167 O PRO A 12 7.827 5.622 7.773 1.00 2.50 O ATOM 168 CB PRO A 12 10.198 2.978 8.243 1.00 2.64 C ATOM 169 CG PRO A 12 10.402 1.963 7.120 1.00 2.44 C ATOM 170 CD PRO A 12 9.016 1.416 6.800 1.00 2.08 C ATOM 0 HA PRO A 12 8.274 3.581 9.092 1.00 2.43 H new ATOM 0 HB2 PRO A 12 10.883 3.819 8.141 1.00 2.64 H new ATOM 0 HB3 PRO A 12 10.387 2.529 9.218 1.00 2.64 H new ATOM 0 HG2 PRO A 12 10.849 2.433 6.244 1.00 2.44 H new ATOM 0 HG3 PRO A 12 11.075 1.165 7.432 1.00 2.44 H new ATOM 0 HD2 PRO A 12 8.874 1.307 5.725 1.00 2.08 H new ATOM 0 HD3 PRO A 12 8.869 0.431 7.243 1.00 2.08 H new ATOM 178 N GLY A 13 9.501 4.996 6.394 1.00 2.11 N ATOM 179 CA GLY A 13 9.560 6.258 5.671 1.00 2.01 C ATOM 180 C GLY A 13 8.439 6.371 4.642 1.00 1.74 C ATOM 181 O GLY A 13 8.642 6.938 3.571 1.00 1.52 O ATOM 0 H GLY A 13 10.163 4.296 6.060 1.00 2.11 H new ATOM 0 HA2 GLY A 13 9.491 7.086 6.377 1.00 2.01 H new ATOM 0 HA3 GLY A 13 10.524 6.346 5.170 1.00 2.01 H new ATOM 185 N CYS A 14 7.254 5.843 4.960 1.00 1.81 N ATOM 186 CA CYS A 14 6.108 5.946 4.065 1.00 1.63 C ATOM 187 C CYS A 14 4.811 5.935 4.873 1.00 2.09 C ATOM 188 O CYS A 14 4.164 6.968 5.004 1.00 4.36 O ATOM 189 CB CYS A 14 6.147 4.807 3.048 1.00 1.04 C ATOM 190 SG CYS A 14 4.669 4.904 2.016 1.00 0.73 S ATOM 0 H CYS A 14 7.068 5.342 5.829 1.00 1.81 H new ATOM 0 HA CYS A 14 6.150 6.889 3.519 1.00 1.63 H new ATOM 0 HB2 CYS A 14 7.044 4.880 2.432 1.00 1.04 H new ATOM 0 HB3 CYS A 14 6.189 3.845 3.559 1.00 1.04 H new ATOM 0 HG CYS A 14 4.656 6.039 1.383 1.00 0.73 H new ATOM 195 N GLY A 15 4.438 4.765 5.413 1.00 0.24 N ATOM 196 CA GLY A 15 3.232 4.616 6.222 1.00 0.30 C ATOM 197 C GLY A 15 2.017 5.292 5.575 1.00 0.26 C ATOM 198 O GLY A 15 1.292 6.019 6.248 1.00 0.29 O ATOM 0 H GLY A 15 4.967 3.900 5.298 1.00 0.24 H new ATOM 0 HA2 GLY A 15 3.022 3.556 6.368 1.00 0.30 H new ATOM 0 HA3 GLY A 15 3.403 5.046 7.209 1.00 0.30 H new ATOM 202 N GLN A 16 1.786 5.052 4.272 1.00 0.21 N ATOM 203 CA GLN A 16 0.649 5.643 3.579 1.00 0.16 C ATOM 204 C GLN A 16 -0.596 4.799 3.832 1.00 0.20 C ATOM 205 O GLN A 16 -0.498 3.589 4.033 1.00 0.27 O ATOM 206 CB GLN A 16 0.943 5.743 2.081 1.00 0.15 C ATOM 207 CG GLN A 16 1.773 6.999 1.803 1.00 0.22 C ATOM 208 CD GLN A 16 2.190 7.065 0.339 1.00 0.23 C ATOM 209 OE1 GLN A 16 3.378 7.045 0.030 1.00 0.35 O ATOM 210 NE2 GLN A 16 1.212 7.144 -0.563 1.00 0.13 N ATOM 0 H GLN A 16 2.373 4.455 3.689 1.00 0.21 H new ATOM 0 HA GLN A 16 0.473 6.649 3.959 1.00 0.16 H new ATOM 0 HB2 GLN A 16 1.482 4.857 1.746 1.00 0.15 H new ATOM 0 HB3 GLN A 16 0.010 5.780 1.519 1.00 0.15 H new ATOM 0 HG2 GLN A 16 1.194 7.886 2.060 1.00 0.22 H new ATOM 0 HG3 GLN A 16 2.659 7.001 2.438 1.00 0.22 H new ATOM 0 HE21 GLN A 16 0.238 7.158 -0.260 1.00 0.13 H new ATOM 0 HE22 GLN A 16 1.437 7.191 -1.557 1.00 0.13 H new ATOM 219 N ARG A 17 -1.767 5.449 3.819 1.00 0.18 N ATOM 220 CA ARG A 17 -3.038 4.784 4.062 1.00 0.27 C ATOM 221 C ARG A 17 -3.996 5.102 2.927 1.00 0.21 C ATOM 222 O ARG A 17 -3.938 6.186 2.348 1.00 0.27 O ATOM 223 CB ARG A 17 -3.602 5.248 5.412 1.00 0.43 C ATOM 224 CG ARG A 17 -4.943 4.555 5.710 1.00 0.21 C ATOM 225 CD ARG A 17 -6.108 5.498 5.387 1.00 0.78 C ATOM 226 NE ARG A 17 -6.193 6.585 6.371 1.00 1.76 N ATOM 227 CZ ARG A 17 -7.132 7.546 6.322 1.00 2.80 C ATOM 228 NH1 ARG A 17 -8.052 7.539 5.347 1.00 3.06 N ATOM 229 NH2 ARG A 17 -7.149 8.510 7.252 1.00 3.68 N ATOM 0 H ARG A 17 -1.852 6.449 3.639 1.00 0.18 H new ATOM 0 HA ARG A 17 -2.899 3.704 4.101 1.00 0.27 H new ATOM 0 HB2 ARG A 17 -2.888 5.026 6.205 1.00 0.43 H new ATOM 0 HB3 ARG A 17 -3.740 6.329 5.401 1.00 0.43 H new ATOM 0 HG2 ARG A 17 -5.029 3.643 5.119 1.00 0.21 H new ATOM 0 HG3 ARG A 17 -4.984 4.260 6.759 1.00 0.21 H new ATOM 0 HD2 ARG A 17 -5.977 5.916 4.389 1.00 0.78 H new ATOM 0 HD3 ARG A 17 -7.043 4.937 5.377 1.00 0.78 H new ATOM 0 HE ARG A 17 -5.508 6.612 7.126 1.00 1.76 H new ATOM 0 HH11 ARG A 17 -8.041 6.804 4.640 1.00 3.06 H new ATOM 0 HH12 ARG A 17 -8.763 8.269 5.312 1.00 3.06 H new ATOM 0 HH21 ARG A 17 -6.450 8.514 7.995 1.00 3.68 H new ATOM 0 HH22 ARG A 17 -7.860 9.240 7.217 1.00 3.68 H new ATOM 243 N PHE A 18 -4.875 4.146 2.605 1.00 0.25 N ATOM 244 CA PHE A 18 -5.829 4.302 1.521 1.00 0.22 C ATOM 245 C PHE A 18 -7.202 3.797 1.957 1.00 0.38 C ATOM 246 O PHE A 18 -7.317 3.069 2.943 1.00 0.53 O ATOM 247 CB PHE A 18 -5.320 3.530 0.298 1.00 0.06 C ATOM 248 CG PHE A 18 -3.849 3.772 0.014 1.00 0.06 C ATOM 249 CD1 PHE A 18 -2.871 3.085 0.756 1.00 0.05 C ATOM 250 CD2 PHE A 18 -3.457 4.696 -0.972 1.00 0.10 C ATOM 251 CE1 PHE A 18 -1.508 3.322 0.517 1.00 0.06 C ATOM 252 CE2 PHE A 18 -2.091 4.930 -1.213 1.00 0.10 C ATOM 253 CZ PHE A 18 -1.118 4.242 -0.466 1.00 0.07 C ATOM 0 H PHE A 18 -4.939 3.251 3.090 1.00 0.25 H new ATOM 0 HA PHE A 18 -5.929 5.355 1.259 1.00 0.22 H new ATOM 0 HB2 PHE A 18 -5.484 2.464 0.454 1.00 0.06 H new ATOM 0 HB3 PHE A 18 -5.905 3.817 -0.576 1.00 0.06 H new ATOM 0 HD1 PHE A 18 -3.169 2.373 1.512 1.00 0.05 H new ATOM 0 HD2 PHE A 18 -4.205 5.226 -1.544 1.00 0.10 H new ATOM 0 HE1 PHE A 18 -0.760 2.795 1.091 1.00 0.06 H new ATOM 0 HE2 PHE A 18 -1.790 5.638 -1.971 1.00 0.10 H new ATOM 0 HZ PHE A 18 -0.069 4.423 -0.650 1.00 0.07 H new ATOM 263 N THR A 19 -8.242 4.195 1.215 1.00 0.45 N ATOM 264 CA THR A 19 -9.617 3.807 1.513 1.00 0.58 C ATOM 265 C THR A 19 -9.944 2.445 0.879 1.00 0.21 C ATOM 266 O THR A 19 -10.934 1.819 1.247 1.00 0.27 O ATOM 267 CB THR A 19 -10.575 4.905 1.008 1.00 0.95 C ATOM 268 OG1 THR A 19 -11.912 4.473 1.135 1.00 3.14 O ATOM 269 CG2 THR A 19 -10.291 5.233 -0.464 1.00 1.60 C ATOM 0 H THR A 19 -8.150 4.793 0.394 1.00 0.45 H new ATOM 0 HA THR A 19 -9.741 3.702 2.591 1.00 0.58 H new ATOM 0 HB THR A 19 -10.418 5.800 1.610 1.00 0.95 H new ATOM 0 HG1 THR A 19 -12.156 4.440 2.083 1.00 3.14 H new ATOM 0 HG21 THR A 19 -10.977 6.010 -0.803 1.00 1.60 H new ATOM 0 HG22 THR A 19 -9.265 5.585 -0.567 1.00 1.60 H new ATOM 0 HG23 THR A 19 -10.430 4.337 -1.070 1.00 1.60 H new ATOM 277 N ASN A 20 -9.110 1.987 -0.070 1.00 0.11 N ATOM 278 CA ASN A 20 -9.318 0.710 -0.743 1.00 0.33 C ATOM 279 C ASN A 20 -8.023 -0.092 -0.741 1.00 0.24 C ATOM 280 O ASN A 20 -6.939 0.473 -0.902 1.00 0.31 O ATOM 281 CB ASN A 20 -9.780 0.959 -2.181 1.00 0.72 C ATOM 282 CG ASN A 20 -11.227 1.435 -2.222 1.00 0.27 C ATOM 283 OD1 ASN A 20 -11.487 2.626 -2.373 1.00 1.92 O ATOM 284 ND2 ASN A 20 -12.167 0.502 -2.090 1.00 2.33 N ATOM 0 H ASN A 20 -8.282 2.493 -0.384 1.00 0.11 H new ATOM 0 HA ASN A 20 -10.084 0.143 -0.215 1.00 0.33 H new ATOM 0 HB2 ASN A 20 -9.136 1.704 -2.648 1.00 0.72 H new ATOM 0 HB3 ASN A 20 -9.680 0.042 -2.762 1.00 0.72 H new ATOM 0 HD21 ASN A 20 -13.152 0.764 -2.112 1.00 2.33 H new ATOM 0 HD22 ASN A 20 -11.902 -0.475 -1.967 1.00 2.33 H new ATOM 291 N GLU A 21 -8.138 -1.415 -0.568 1.00 0.14 N ATOM 292 CA GLU A 21 -6.982 -2.298 -0.577 1.00 0.12 C ATOM 293 C GLU A 21 -6.357 -2.321 -1.973 1.00 0.03 C ATOM 294 O GLU A 21 -5.174 -2.611 -2.115 1.00 0.12 O ATOM 295 CB GLU A 21 -7.395 -3.707 -0.128 1.00 0.24 C ATOM 296 CG GLU A 21 -8.404 -4.317 -1.107 1.00 0.26 C ATOM 297 CD GLU A 21 -8.857 -5.687 -0.621 1.00 0.40 C ATOM 298 OE1 GLU A 21 -8.177 -6.672 -0.983 1.00 0.42 O ATOM 299 OE2 GLU A 21 -9.873 -5.724 0.107 1.00 0.91 O ATOM 0 H GLU A 21 -9.027 -1.892 -0.420 1.00 0.14 H new ATOM 0 HA GLU A 21 -6.234 -1.926 0.124 1.00 0.12 H new ATOM 0 HB2 GLU A 21 -6.514 -4.345 -0.062 1.00 0.24 H new ATOM 0 HB3 GLU A 21 -7.831 -3.662 0.870 1.00 0.24 H new ATOM 0 HG2 GLU A 21 -9.266 -3.657 -1.208 1.00 0.26 H new ATOM 0 HG3 GLU A 21 -7.953 -4.406 -2.095 1.00 0.26 H new ATOM 306 N ASP A 22 -7.154 -2.000 -2.999 1.00 0.13 N ATOM 307 CA ASP A 22 -6.675 -1.941 -4.372 1.00 0.12 C ATOM 308 C ASP A 22 -5.510 -0.959 -4.464 1.00 0.06 C ATOM 309 O ASP A 22 -4.496 -1.241 -5.102 1.00 0.01 O ATOM 310 CB ASP A 22 -7.820 -1.488 -5.280 1.00 0.18 C ATOM 311 CG ASP A 22 -9.045 -2.379 -5.107 1.00 0.23 C ATOM 312 OD1 ASP A 22 -9.753 -2.174 -4.094 1.00 0.24 O ATOM 313 OD2 ASP A 22 -9.250 -3.241 -5.986 1.00 0.26 O ATOM 0 H ASP A 22 -8.144 -1.776 -2.895 1.00 0.13 H new ATOM 0 HA ASP A 22 -6.331 -2.925 -4.689 1.00 0.12 H new ATOM 0 HB2 ASP A 22 -8.083 -0.455 -5.051 1.00 0.18 H new ATOM 0 HB3 ASP A 22 -7.494 -1.511 -6.320 1.00 0.18 H new ATOM 318 N HIS A 23 -5.660 0.199 -3.815 1.00 0.10 N ATOM 319 CA HIS A 23 -4.630 1.222 -3.813 1.00 0.12 C ATOM 320 C HIS A 23 -3.431 0.730 -3.008 1.00 0.09 C ATOM 321 O HIS A 23 -2.291 1.073 -3.309 1.00 0.11 O ATOM 322 CB HIS A 23 -5.194 2.511 -3.215 1.00 0.18 C ATOM 323 CG HIS A 23 -6.439 2.987 -3.919 1.00 0.10 C ATOM 324 ND1 HIS A 23 -7.406 3.763 -3.289 1.00 2.21 N ATOM 325 CD2 HIS A 23 -6.906 2.814 -5.199 1.00 2.16 C ATOM 326 CE1 HIS A 23 -8.369 4.002 -4.202 1.00 1.39 C ATOM 327 NE2 HIS A 23 -8.124 3.449 -5.391 1.00 1.37 N ATOM 0 H HIS A 23 -6.494 0.445 -3.283 1.00 0.10 H new ATOM 0 HA HIS A 23 -4.305 1.427 -4.833 1.00 0.12 H new ATOM 0 HB2 HIS A 23 -5.418 2.349 -2.161 1.00 0.18 H new ATOM 0 HB3 HIS A 23 -4.434 3.291 -3.263 1.00 0.18 H new ATOM 0 HD2 HIS A 23 -6.388 2.252 -5.962 1.00 2.16 H new ATOM 0 HE1 HIS A 23 -9.253 4.585 -3.991 1.00 1.39 H new ATOM 0 HE2 HIS A 23 -8.694 3.485 -6.236 1.00 1.37 H new ATOM 335 N LEU A 24 -3.694 -0.086 -1.985 1.00 0.10 N ATOM 336 CA LEU A 24 -2.643 -0.651 -1.163 1.00 0.09 C ATOM 337 C LEU A 24 -1.847 -1.664 -1.988 1.00 0.08 C ATOM 338 O LEU A 24 -0.644 -1.784 -1.817 1.00 0.10 O ATOM 339 CB LEU A 24 -3.263 -1.325 0.063 1.00 0.13 C ATOM 340 CG LEU A 24 -2.223 -1.441 1.191 1.00 0.13 C ATOM 341 CD1 LEU A 24 -2.240 -0.171 2.031 1.00 0.19 C ATOM 342 CD2 LEU A 24 -2.566 -2.638 2.080 1.00 0.28 C ATOM 0 H LEU A 24 -4.636 -0.367 -1.712 1.00 0.10 H new ATOM 0 HA LEU A 24 -1.969 0.136 -0.826 1.00 0.09 H new ATOM 0 HB2 LEU A 24 -4.121 -0.749 0.408 1.00 0.13 H new ATOM 0 HB3 LEU A 24 -3.631 -2.315 -0.205 1.00 0.13 H new ATOM 0 HG LEU A 24 -1.233 -1.579 0.757 1.00 0.13 H new ATOM 0 HD11 LEU A 24 -1.503 -0.253 2.830 1.00 0.19 H new ATOM 0 HD12 LEU A 24 -1.998 0.685 1.401 1.00 0.19 H new ATOM 0 HD13 LEU A 24 -3.231 -0.034 2.464 1.00 0.19 H new ATOM 0 HD21 LEU A 24 -1.829 -2.721 2.879 1.00 0.28 H new ATOM 0 HD22 LEU A 24 -3.557 -2.498 2.513 1.00 0.28 H new ATOM 0 HD23 LEU A 24 -2.557 -3.550 1.482 1.00 0.28 H new ATOM 354 N ALA A 25 -2.530 -2.393 -2.880 1.00 0.08 N ATOM 355 CA ALA A 25 -1.895 -3.402 -3.713 1.00 0.09 C ATOM 356 C ALA A 25 -0.825 -2.767 -4.599 1.00 0.07 C ATOM 357 O ALA A 25 0.340 -3.154 -4.534 1.00 0.09 O ATOM 358 CB ALA A 25 -2.959 -4.098 -4.564 1.00 0.10 C ATOM 0 H ALA A 25 -3.533 -2.295 -3.038 1.00 0.08 H new ATOM 0 HA ALA A 25 -1.408 -4.141 -3.077 1.00 0.09 H new ATOM 0 HB1 ALA A 25 -2.486 -4.855 -5.190 1.00 0.10 H new ATOM 0 HB2 ALA A 25 -3.693 -4.572 -3.913 1.00 0.10 H new ATOM 0 HB3 ALA A 25 -3.457 -3.363 -5.197 1.00 0.10 H new ATOM 364 N VAL A 26 -1.219 -1.791 -5.430 1.00 0.05 N ATOM 365 CA VAL A 26 -0.283 -1.121 -6.331 1.00 0.08 C ATOM 366 C VAL A 26 0.829 -0.443 -5.529 1.00 0.08 C ATOM 367 O VAL A 26 1.984 -0.429 -5.953 1.00 0.16 O ATOM 368 CB VAL A 26 -1.028 -0.098 -7.211 1.00 0.10 C ATOM 369 CG1 VAL A 26 -2.070 -0.820 -8.071 1.00 0.13 C ATOM 370 CG2 VAL A 26 -1.728 0.958 -6.343 1.00 0.09 C ATOM 0 H VAL A 26 -2.179 -1.452 -5.493 1.00 0.05 H new ATOM 0 HA VAL A 26 0.172 -1.865 -6.985 1.00 0.08 H new ATOM 0 HB VAL A 26 -0.301 0.401 -7.852 1.00 0.10 H new ATOM 0 HG11 VAL A 26 -2.595 -0.094 -8.692 1.00 0.13 H new ATOM 0 HG12 VAL A 26 -1.572 -1.551 -8.709 1.00 0.13 H new ATOM 0 HG13 VAL A 26 -2.785 -1.330 -7.425 1.00 0.13 H new ATOM 0 HG21 VAL A 26 -2.248 1.670 -6.984 1.00 0.09 H new ATOM 0 HG22 VAL A 26 -2.447 0.470 -5.685 1.00 0.09 H new ATOM 0 HG23 VAL A 26 -0.987 1.485 -5.742 1.00 0.09 H new ATOM 380 N HIS A 27 0.476 0.120 -4.372 1.00 0.04 N ATOM 381 CA HIS A 27 1.423 0.809 -3.524 1.00 0.04 C ATOM 382 C HIS A 27 2.475 -0.171 -3.002 1.00 0.04 C ATOM 383 O HIS A 27 3.673 0.103 -3.077 1.00 0.09 O ATOM 384 CB HIS A 27 0.651 1.449 -2.377 1.00 0.06 C ATOM 385 CG HIS A 27 1.533 2.177 -1.418 1.00 0.17 C ATOM 386 ND1 HIS A 27 2.242 3.319 -1.762 1.00 0.33 N ATOM 387 CD2 HIS A 27 1.835 1.946 -0.114 1.00 0.35 C ATOM 388 CE1 HIS A 27 2.913 3.699 -0.659 1.00 0.48 C ATOM 389 NE2 HIS A 27 2.703 2.900 0.392 1.00 0.50 N ATOM 0 H HIS A 27 -0.476 0.106 -4.006 1.00 0.04 H new ATOM 0 HA HIS A 27 1.948 1.581 -4.086 1.00 0.04 H new ATOM 0 HB2 HIS A 27 -0.085 2.142 -2.784 1.00 0.06 H new ATOM 0 HB3 HIS A 27 0.100 0.676 -1.841 1.00 0.06 H new ATOM 0 HD2 HIS A 27 1.445 1.118 0.460 1.00 0.35 H new ATOM 0 HE1 HIS A 27 3.558 4.565 -0.626 1.00 0.48 H new ATOM 0 HE2 HIS A 27 3.087 2.974 1.334 1.00 0.50 H new ATOM 397 N LYS A 28 2.021 -1.313 -2.477 1.00 0.04 N ATOM 398 CA LYS A 28 2.912 -2.334 -1.953 1.00 0.08 C ATOM 399 C LYS A 28 3.783 -2.878 -3.076 1.00 0.14 C ATOM 400 O LYS A 28 4.974 -3.071 -2.891 1.00 0.27 O ATOM 401 CB LYS A 28 2.087 -3.456 -1.319 1.00 0.19 C ATOM 402 CG LYS A 28 1.590 -3.015 0.060 1.00 1.94 C ATOM 403 CD LYS A 28 0.912 -4.185 0.784 1.00 2.83 C ATOM 404 CE LYS A 28 -0.193 -4.795 -0.090 1.00 4.72 C ATOM 405 NZ LYS A 28 -0.972 -5.795 0.663 1.00 6.09 N ATOM 0 H LYS A 28 1.031 -1.548 -2.407 1.00 0.04 H new ATOM 0 HA LYS A 28 3.559 -1.901 -1.190 1.00 0.08 H new ATOM 0 HB2 LYS A 28 1.240 -3.704 -1.959 1.00 0.19 H new ATOM 0 HB3 LYS A 28 2.692 -4.358 -1.227 1.00 0.19 H new ATOM 0 HG2 LYS A 28 2.426 -2.647 0.654 1.00 1.94 H new ATOM 0 HG3 LYS A 28 0.887 -2.189 -0.047 1.00 1.94 H new ATOM 0 HD2 LYS A 28 1.652 -4.947 1.028 1.00 2.83 H new ATOM 0 HD3 LYS A 28 0.488 -3.840 1.727 1.00 2.83 H new ATOM 0 HE2 LYS A 28 -0.856 -4.007 -0.447 1.00 4.72 H new ATOM 0 HE3 LYS A 28 0.250 -5.262 -0.970 1.00 4.72 H new ATOM 0 HZ1 LYS A 28 -1.744 -6.155 0.066 1.00 6.09 H new ATOM 0 HZ2 LYS A 28 -0.351 -6.583 0.939 1.00 6.09 H new ATOM 0 HZ3 LYS A 28 -1.371 -5.354 1.516 1.00 6.09 H new ATOM 419 N HIS A 29 3.188 -3.122 -4.248 1.00 0.10 N ATOM 420 CA HIS A 29 3.928 -3.626 -5.391 1.00 0.16 C ATOM 421 C HIS A 29 5.088 -2.683 -5.715 1.00 0.17 C ATOM 422 O HIS A 29 6.165 -3.136 -6.094 1.00 0.24 O ATOM 423 CB HIS A 29 2.985 -3.765 -6.591 1.00 0.16 C ATOM 424 CG HIS A 29 3.686 -4.261 -7.830 1.00 0.70 C ATOM 425 ND1 HIS A 29 4.764 -5.143 -7.786 1.00 0.18 N ATOM 426 CD2 HIS A 29 3.488 -4.017 -9.164 1.00 1.76 C ATOM 427 CE1 HIS A 29 5.135 -5.366 -9.061 1.00 0.91 C ATOM 428 NE2 HIS A 29 4.395 -4.708 -9.954 1.00 1.91 N ATOM 0 H HIS A 29 2.194 -2.976 -4.422 1.00 0.10 H new ATOM 0 HA HIS A 29 4.340 -4.608 -5.158 1.00 0.16 H new ATOM 0 HB2 HIS A 29 2.178 -4.452 -6.336 1.00 0.16 H new ATOM 0 HB3 HIS A 29 2.526 -2.799 -6.801 1.00 0.16 H new ATOM 0 HD2 HIS A 29 2.719 -3.366 -9.553 1.00 1.76 H new ATOM 0 HE1 HIS A 29 5.953 -6.016 -9.334 1.00 0.91 H new ATOM 0 HE2 HIS A 29 4.476 -4.712 -10.971 1.00 1.91 H new ATOM 436 N LYS A 30 4.868 -1.368 -5.561 1.00 0.14 N ATOM 437 CA LYS A 30 5.901 -0.379 -5.833 1.00 0.19 C ATOM 438 C LYS A 30 7.042 -0.508 -4.819 1.00 0.29 C ATOM 439 O LYS A 30 8.192 -0.225 -5.148 1.00 0.59 O ATOM 440 CB LYS A 30 5.291 1.027 -5.799 1.00 0.19 C ATOM 441 CG LYS A 30 6.022 1.926 -6.803 1.00 0.49 C ATOM 442 CD LYS A 30 5.451 3.349 -6.745 1.00 0.56 C ATOM 443 CE LYS A 30 6.199 4.177 -5.695 1.00 1.50 C ATOM 444 NZ LYS A 30 7.539 4.560 -6.177 1.00 2.60 N ATOM 0 H LYS A 30 3.981 -0.973 -5.249 1.00 0.14 H new ATOM 0 HA LYS A 30 6.315 -0.554 -6.826 1.00 0.19 H new ATOM 0 HB2 LYS A 30 4.229 0.980 -6.042 1.00 0.19 H new ATOM 0 HB3 LYS A 30 5.370 1.445 -4.795 1.00 0.19 H new ATOM 0 HG2 LYS A 30 7.089 1.944 -6.579 1.00 0.49 H new ATOM 0 HG3 LYS A 30 5.915 1.523 -7.810 1.00 0.49 H new ATOM 0 HD2 LYS A 30 5.538 3.824 -7.722 1.00 0.56 H new ATOM 0 HD3 LYS A 30 4.389 3.313 -6.501 1.00 0.56 H new ATOM 0 HE2 LYS A 30 5.625 5.073 -5.457 1.00 1.50 H new ATOM 0 HE3 LYS A 30 6.291 3.603 -4.773 1.00 1.50 H new ATOM 0 HZ1 LYS A 30 8.062 5.031 -5.411 1.00 2.60 H new ATOM 0 HZ2 LYS A 30 8.056 3.709 -6.477 1.00 2.60 H new ATOM 0 HZ3 LYS A 30 7.445 5.210 -6.983 1.00 2.60 H new ATOM 458 N HIS A 31 6.728 -0.942 -3.590 1.00 0.04 N ATOM 459 CA HIS A 31 7.739 -1.144 -2.563 1.00 0.10 C ATOM 460 C HIS A 31 8.480 -2.448 -2.849 1.00 0.10 C ATOM 461 O HIS A 31 9.698 -2.447 -3.016 1.00 0.12 O ATOM 462 CB HIS A 31 7.078 -1.188 -1.182 1.00 0.20 C ATOM 463 CG HIS A 31 6.620 0.165 -0.709 1.00 0.26 C ATOM 464 ND1 HIS A 31 7.465 1.267 -0.670 1.00 0.33 N ATOM 465 CD2 HIS A 31 5.415 0.626 -0.238 1.00 0.28 C ATOM 466 CE1 HIS A 31 6.740 2.297 -0.192 1.00 0.40 C ATOM 467 NE2 HIS A 31 5.480 1.972 0.095 1.00 0.36 N ATOM 0 H HIS A 31 5.777 -1.158 -3.290 1.00 0.04 H new ATOM 0 HA HIS A 31 8.450 -0.318 -2.573 1.00 0.10 H new ATOM 0 HB2 HIS A 31 6.224 -1.864 -1.215 1.00 0.20 H new ATOM 0 HB3 HIS A 31 7.783 -1.600 -0.460 1.00 0.20 H new ATOM 0 HD2 HIS A 31 4.528 0.018 -0.139 1.00 0.28 H new ATOM 0 HE1 HIS A 31 7.141 3.290 -0.055 1.00 0.40 H new ATOM 0 HE2 HIS A 31 4.742 2.568 0.469 1.00 0.36 H new ATOM 475 N GLU A 32 7.733 -3.557 -2.918 1.00 0.33 N ATOM 476 CA GLU A 32 8.298 -4.865 -3.216 1.00 0.43 C ATOM 477 C GLU A 32 8.418 -5.014 -4.735 1.00 1.01 C ATOM 478 O GLU A 32 7.947 -5.994 -5.313 1.00 2.71 O ATOM 479 CB GLU A 32 7.402 -5.963 -2.625 1.00 1.43 C ATOM 480 CG GLU A 32 7.392 -5.876 -1.089 1.00 2.12 C ATOM 481 CD GLU A 32 6.266 -4.977 -0.584 1.00 1.74 C ATOM 482 OE1 GLU A 32 5.096 -5.317 -0.865 1.00 1.52 O ATOM 483 OE2 GLU A 32 6.597 -3.969 0.077 1.00 1.86 O ATOM 0 H GLU A 32 6.724 -3.566 -2.768 1.00 0.33 H new ATOM 0 HA GLU A 32 9.288 -4.960 -2.770 1.00 0.43 H new ATOM 0 HB2 GLU A 32 6.387 -5.859 -3.008 1.00 1.43 H new ATOM 0 HB3 GLU A 32 7.762 -6.943 -2.938 1.00 1.43 H new ATOM 0 HG2 GLU A 32 7.277 -6.875 -0.668 1.00 2.12 H new ATOM 0 HG3 GLU A 32 8.350 -5.491 -0.740 1.00 2.12 H new ATOM 490 N MET A 33 9.048 -4.023 -5.372 1.00 0.49 N ATOM 491 CA MET A 33 9.219 -4.002 -6.818 1.00 0.75 C ATOM 492 C MET A 33 10.484 -4.752 -7.227 1.00 2.50 C ATOM 493 O MET A 33 11.214 -5.268 -6.382 1.00 4.09 O ATOM 494 CB MET A 33 9.268 -2.542 -7.304 1.00 1.03 C ATOM 495 CG MET A 33 10.467 -1.790 -6.690 1.00 3.94 C ATOM 496 SD MET A 33 12.054 -2.091 -7.513 1.00 5.97 S ATOM 497 CE MET A 33 13.139 -1.196 -6.375 1.00 7.35 C ATOM 0 H MET A 33 9.451 -3.216 -4.896 1.00 0.49 H new ATOM 0 HA MET A 33 8.373 -4.506 -7.284 1.00 0.75 H new ATOM 0 HB2 MET A 33 9.340 -2.520 -8.391 1.00 1.03 H new ATOM 0 HB3 MET A 33 8.341 -2.035 -7.035 1.00 1.03 H new ATOM 0 HG2 MET A 33 10.258 -0.720 -6.714 1.00 3.94 H new ATOM 0 HG3 MET A 33 10.558 -2.074 -5.641 1.00 3.94 H new ATOM 0 HE1 MET A 33 14.170 -1.270 -6.721 1.00 7.35 H new ATOM 0 HE2 MET A 33 12.843 -0.148 -6.338 1.00 7.35 H new ATOM 0 HE3 MET A 33 13.059 -1.631 -5.379 1.00 7.35 H new ATOM 507 N THR A 34 10.732 -4.793 -8.543 1.00 3.81 N ATOM 508 CA THR A 34 11.909 -5.434 -9.108 1.00 5.59 C ATOM 509 C THR A 34 12.517 -4.509 -10.163 1.00 5.22 C ATOM 510 O THR A 34 13.672 -4.104 -10.045 1.00 5.51 O ATOM 511 CB THR A 34 11.511 -6.781 -9.726 1.00 7.64 C ATOM 512 OG1 THR A 34 10.353 -6.618 -10.520 1.00 9.74 O ATOM 513 CG2 THR A 34 11.229 -7.799 -8.619 1.00 6.78 C ATOM 0 H THR A 34 10.115 -4.379 -9.241 1.00 3.81 H new ATOM 0 HA THR A 34 12.650 -5.619 -8.330 1.00 5.59 H new ATOM 0 HB THR A 34 12.330 -7.142 -10.348 1.00 7.64 H new ATOM 0 HG1 THR A 34 10.103 -7.480 -10.914 1.00 9.74 H new ATOM 0 HG21 THR A 34 10.947 -8.753 -9.065 1.00 6.78 H new ATOM 0 HG22 THR A 34 12.124 -7.933 -8.011 1.00 6.78 H new ATOM 0 HG23 THR A 34 10.415 -7.437 -7.991 1.00 6.78 H new ATOM 521 N LEU A 35 11.724 -4.176 -11.192 1.00 5.02 N ATOM 522 CA LEU A 35 12.162 -3.301 -12.274 1.00 4.94 C ATOM 523 C LEU A 35 11.681 -1.870 -12.014 1.00 3.72 C ATOM 524 O LEU A 35 12.431 -0.923 -12.232 1.00 3.44 O ATOM 525 CB LEU A 35 11.602 -3.837 -13.600 1.00 5.81 C ATOM 526 CG LEU A 35 12.032 -2.945 -14.778 1.00 6.23 C ATOM 527 CD1 LEU A 35 13.557 -2.966 -14.930 1.00 6.76 C ATOM 528 CD2 LEU A 35 11.389 -3.467 -16.065 1.00 7.14 C ATOM 0 H LEU A 35 10.765 -4.508 -11.292 1.00 5.02 H new ATOM 0 HA LEU A 35 13.251 -3.285 -12.328 1.00 4.94 H new ATOM 0 HB2 LEU A 35 11.954 -4.856 -13.763 1.00 5.81 H new ATOM 0 HB3 LEU A 35 10.514 -3.880 -13.549 1.00 5.81 H new ATOM 0 HG LEU A 35 11.709 -1.922 -14.587 1.00 6.23 H new ATOM 0 HD11 LEU A 35 13.848 -2.331 -15.767 1.00 6.76 H new ATOM 0 HD12 LEU A 35 14.019 -2.595 -14.015 1.00 6.76 H new ATOM 0 HD13 LEU A 35 13.890 -3.987 -15.116 1.00 6.76 H new ATOM 0 HD21 LEU A 35 11.690 -2.839 -16.903 1.00 7.14 H new ATOM 0 HD22 LEU A 35 11.714 -4.492 -16.245 1.00 7.14 H new ATOM 0 HD23 LEU A 35 10.304 -3.443 -15.965 1.00 7.14 H new ATOM 540 N LYS A 36 10.422 -1.739 -11.548 1.00 3.09 N ATOM 541 CA LYS A 36 9.782 -0.450 -11.243 1.00 2.17 C ATOM 542 C LYS A 36 9.959 0.567 -12.382 1.00 3.08 C ATOM 543 O LYS A 36 10.274 0.204 -13.514 1.00 3.40 O ATOM 544 CB LYS A 36 10.295 0.109 -9.893 1.00 2.55 C ATOM 545 CG LYS A 36 11.773 0.533 -9.971 1.00 3.09 C ATOM 546 CD LYS A 36 12.085 1.534 -8.852 1.00 5.66 C ATOM 547 CE LYS A 36 12.191 2.944 -9.442 1.00 7.00 C ATOM 548 NZ LYS A 36 12.216 3.969 -8.384 1.00 8.72 N ATOM 0 H LYS A 36 9.815 -2.540 -11.372 1.00 3.09 H new ATOM 0 HA LYS A 36 8.711 -0.628 -11.150 1.00 2.17 H new ATOM 0 HB2 LYS A 36 9.687 0.965 -9.600 1.00 2.55 H new ATOM 0 HB3 LYS A 36 10.175 -0.648 -9.118 1.00 2.55 H new ATOM 0 HG2 LYS A 36 12.417 -0.341 -9.879 1.00 3.09 H new ATOM 0 HG3 LYS A 36 11.981 0.982 -10.942 1.00 3.09 H new ATOM 0 HD2 LYS A 36 11.303 1.504 -8.094 1.00 5.66 H new ATOM 0 HD3 LYS A 36 13.018 1.264 -8.358 1.00 5.66 H new ATOM 0 HE2 LYS A 36 13.095 3.020 -10.046 1.00 7.00 H new ATOM 0 HE3 LYS A 36 11.347 3.126 -10.107 1.00 7.00 H new ATOM 0 HZ1 LYS A 36 12.810 4.767 -8.688 1.00 8.72 H new ATOM 0 HZ2 LYS A 36 11.249 4.306 -8.205 1.00 8.72 H new ATOM 0 HZ3 LYS A 36 12.607 3.558 -7.512 1.00 8.72 H new ATOM 562 N PHE A 37 9.740 1.848 -12.059 1.00 3.87 N ATOM 563 CA PHE A 37 9.866 2.939 -13.010 1.00 4.96 C ATOM 564 C PHE A 37 10.074 4.241 -12.239 1.00 3.23 C ATOM 565 O PHE A 37 10.982 5.009 -12.547 1.00 4.08 O ATOM 566 CB PHE A 37 8.605 3.011 -13.879 1.00 6.86 C ATOM 567 CG PHE A 37 8.629 4.154 -14.871 1.00 8.29 C ATOM 568 CD1 PHE A 37 9.340 4.023 -16.078 1.00 10.18 C ATOM 569 CD2 PHE A 37 7.942 5.350 -14.587 1.00 7.93 C ATOM 570 CE1 PHE A 37 9.363 5.084 -16.998 1.00 11.62 C ATOM 571 CE2 PHE A 37 7.967 6.410 -15.508 1.00 9.24 C ATOM 572 CZ PHE A 37 8.677 6.278 -16.715 1.00 11.06 C ATOM 0 H PHE A 37 9.469 2.149 -11.123 1.00 3.87 H new ATOM 0 HA PHE A 37 10.721 2.775 -13.666 1.00 4.96 H new ATOM 0 HB2 PHE A 37 8.490 2.072 -14.420 1.00 6.86 H new ATOM 0 HB3 PHE A 37 7.733 3.116 -13.234 1.00 6.86 H new ATOM 0 HD1 PHE A 37 9.868 3.107 -16.297 1.00 10.18 H new ATOM 0 HD2 PHE A 37 7.396 5.452 -13.661 1.00 7.93 H new ATOM 0 HE1 PHE A 37 9.909 4.982 -17.924 1.00 11.62 H new ATOM 0 HE2 PHE A 37 7.441 7.327 -15.289 1.00 9.24 H new ATOM 0 HZ PHE A 37 8.695 7.093 -17.424 1.00 11.06 H new ATOM 582 N GLY A 38 9.228 4.475 -11.224 1.00 2.05 N ATOM 583 CA GLY A 38 9.319 5.658 -10.387 1.00 1.43 C ATOM 584 C GLY A 38 8.846 5.325 -8.974 1.00 1.98 C ATOM 585 O GLY A 38 7.630 5.485 -8.737 1.00 2.96 O ATOM 586 OXT GLY A 38 9.642 4.686 -8.248 1.00 2.90 O ATOM 0 H GLY A 38 8.467 3.845 -10.969 1.00 2.05 H new ATOM 0 HA2 GLY A 38 10.347 6.019 -10.361 1.00 1.43 H new ATOM 0 HA3 GLY A 38 8.710 6.459 -10.806 1.00 1.43 H new TER 590 GLY A 38