USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 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 -136:sc= 1.43 USER MOD Set 1.2: A 30 HIS : +bothHN:sc= -8.12! C(o=-6.7!,f=-15!) USER MOD Single : A 1 ALA N :NH3+ -169:sc=-0.00248 (180deg=-0.214) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -170:sc= 0.127 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00249 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= -0.014 (180deg=-0.135) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 66:sc= 0.146 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 72:sc= 0.241 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0395 USER MOD Single : A 29 SER OG : rot 180:sc= -0.187 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -170:sc= 0.448 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0493 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.556 X(o=-0.56,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -21.885 -8.203 6.122 1.00 0.00 N ATOM 2 CA ALA A 1 -21.095 -8.630 4.938 1.00 0.00 C ATOM 3 C ALA A 1 -19.645 -8.173 5.054 1.00 0.00 C ATOM 4 O ALA A 1 -18.733 -8.839 4.563 1.00 0.00 O ATOM 5 CB ALA A 1 -21.720 -8.083 3.663 1.00 0.00 C ATOM 0 H1 ALA A 1 -22.810 -8.679 6.112 1.00 0.00 H new ATOM 0 H2 ALA A 1 -21.374 -8.458 6.991 1.00 0.00 H new ATOM 0 H3 ALA A 1 -22.025 -7.173 6.093 1.00 0.00 H new ATOM 0 HA ALA A 1 -21.105 -9.719 4.898 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -21.132 -8.403 2.803 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -22.738 -8.460 3.566 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -21.738 -6.994 3.705 1.00 0.00 H new ATOM 13 N MET A 2 -19.440 -7.033 5.705 1.00 0.00 N ATOM 14 CA MET A 2 -18.100 -6.487 5.886 1.00 0.00 C ATOM 15 C MET A 2 -17.444 -6.198 4.539 1.00 0.00 C ATOM 16 O MET A 2 -17.861 -6.726 3.508 1.00 0.00 O ATOM 17 CB MET A 2 -17.234 -7.459 6.689 1.00 0.00 C ATOM 18 CG MET A 2 -15.923 -6.855 7.166 1.00 0.00 C ATOM 19 SD MET A 2 -14.954 -7.999 8.167 1.00 0.00 S ATOM 20 CE MET A 2 -13.310 -7.704 7.522 1.00 0.00 C ATOM 0 H MET A 2 -20.184 -6.469 6.116 1.00 0.00 H new ATOM 0 HA MET A 2 -18.188 -5.550 6.436 1.00 0.00 H new ATOM 0 HB2 MET A 2 -17.800 -7.807 7.553 1.00 0.00 H new ATOM 0 HB3 MET A 2 -17.019 -8.334 6.075 1.00 0.00 H new ATOM 0 HG2 MET A 2 -15.334 -6.546 6.302 1.00 0.00 H new ATOM 0 HG3 MET A 2 -16.132 -5.957 7.747 1.00 0.00 H new ATOM 0 HE1 MET A 2 -12.595 -8.341 8.043 1.00 0.00 H new ATOM 0 HE2 MET A 2 -13.291 -7.933 6.457 1.00 0.00 H new ATOM 0 HE3 MET A 2 -13.042 -6.658 7.673 1.00 0.00 H new ATOM 30 N ASP A 3 -16.416 -5.355 4.556 1.00 0.00 N ATOM 31 CA ASP A 3 -15.702 -4.996 3.336 1.00 0.00 C ATOM 32 C ASP A 3 -14.219 -5.331 3.455 1.00 0.00 C ATOM 33 O ASP A 3 -13.668 -5.372 4.555 1.00 0.00 O ATOM 34 CB ASP A 3 -15.877 -3.505 3.038 1.00 0.00 C ATOM 35 CG ASP A 3 -17.159 -3.214 2.283 1.00 0.00 C ATOM 36 OD1 ASP A 3 -17.140 -2.331 1.400 1.00 0.00 O ATOM 37 OD2 ASP A 3 -18.182 -3.868 2.575 1.00 0.00 O ATOM 0 H ASP A 3 -16.059 -4.908 5.401 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.123 -5.576 2.515 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.875 -2.947 3.975 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.027 -3.151 2.455 1.00 0.00 H new ATOM 42 N CYS A 4 -13.578 -5.570 2.316 1.00 0.00 N ATOM 43 CA CYS A 4 -12.158 -5.901 2.292 1.00 0.00 C ATOM 44 C CYS A 4 -11.328 -4.714 1.821 1.00 0.00 C ATOM 45 O CYS A 4 -11.723 -3.989 0.907 1.00 0.00 O ATOM 46 CB CYS A 4 -11.907 -7.102 1.381 1.00 0.00 C ATOM 47 SG CYS A 4 -12.245 -8.712 2.164 1.00 0.00 S ATOM 0 H CYS A 4 -14.020 -5.541 1.397 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.856 -6.153 3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.528 -7.005 0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.869 -7.082 1.049 1.00 0.00 H new ATOM 52 N THR A 5 -10.173 -4.524 2.448 1.00 0.00 N ATOM 53 CA THR A 5 -9.281 -3.428 2.092 1.00 0.00 C ATOM 54 C THR A 5 -8.842 -3.543 0.635 1.00 0.00 C ATOM 55 O THR A 5 -7.959 -4.334 0.304 1.00 0.00 O ATOM 56 CB THR A 5 -8.057 -3.421 3.012 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.209 -4.364 4.059 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.791 -2.073 3.646 1.00 0.00 C ATOM 0 H THR A 5 -9.832 -5.115 3.206 1.00 0.00 H new ATOM 0 HA THR A 5 -9.822 -2.490 2.217 1.00 0.00 H new ATOM 0 HB THR A 5 -7.214 -3.676 2.370 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.497 -4.236 4.720 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.910 -2.139 4.285 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.619 -1.332 2.866 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.652 -1.776 4.245 1.00 0.00 H new ATOM 66 N THR A 6 -9.467 -2.754 -0.233 1.00 0.00 N ATOM 67 CA THR A 6 -9.141 -2.774 -1.654 1.00 0.00 C ATOM 68 C THR A 6 -8.290 -1.569 -2.038 1.00 0.00 C ATOM 69 O THR A 6 -8.554 -0.446 -1.608 1.00 0.00 O ATOM 70 CB THR A 6 -10.421 -2.797 -2.491 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.369 -1.874 -1.984 1.00 0.00 O ATOM 72 CG2 THR A 6 -11.082 -4.158 -2.535 1.00 0.00 C ATOM 0 H THR A 6 -10.201 -2.094 0.023 1.00 0.00 H new ATOM 0 HA THR A 6 -8.566 -3.678 -1.855 1.00 0.00 H new ATOM 0 HB THR A 6 -10.111 -2.529 -3.501 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.180 -1.903 -2.534 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.984 -4.105 -3.145 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.393 -4.883 -2.968 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.345 -4.467 -1.524 1.00 0.00 H new ATOM 80 N GLY A 7 -7.266 -1.810 -2.851 1.00 0.00 N ATOM 81 CA GLY A 7 -6.389 -0.737 -3.281 1.00 0.00 C ATOM 82 C GLY A 7 -4.952 -1.195 -3.450 1.00 0.00 C ATOM 83 O GLY A 7 -4.658 -2.383 -3.317 1.00 0.00 O ATOM 0 H GLY A 7 -7.028 -2.731 -3.220 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.752 -0.332 -4.226 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.426 0.073 -2.552 1.00 0.00 H new ATOM 87 N PRO A 8 -4.026 -0.267 -3.748 1.00 0.00 N ATOM 88 CA PRO A 8 -2.609 -0.596 -3.934 1.00 0.00 C ATOM 89 C PRO A 8 -1.908 -0.921 -2.617 1.00 0.00 C ATOM 90 O PRO A 8 -0.914 -1.647 -2.596 1.00 0.00 O ATOM 91 CB PRO A 8 -2.033 0.678 -4.552 1.00 0.00 C ATOM 92 CG PRO A 8 -2.909 1.769 -4.043 1.00 0.00 C ATOM 93 CD PRO A 8 -4.287 1.174 -3.928 1.00 0.00 C ATOM 0 HA PRO A 8 -2.472 -1.485 -4.550 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.996 0.830 -4.253 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.048 0.633 -5.641 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.559 2.132 -3.077 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.907 2.621 -4.723 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.835 1.591 -3.083 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.883 1.366 -4.820 1.00 0.00 H new ATOM 101 N CYS A 9 -2.432 -0.383 -1.520 1.00 0.00 N ATOM 102 CA CYS A 9 -1.856 -0.620 -0.200 1.00 0.00 C ATOM 103 C CYS A 9 -2.683 -1.642 0.577 1.00 0.00 C ATOM 104 O CYS A 9 -3.106 -1.392 1.706 1.00 0.00 O ATOM 105 CB CYS A 9 -1.762 0.695 0.582 1.00 0.00 C ATOM 106 SG CYS A 9 -0.061 1.205 0.983 1.00 0.00 S ATOM 0 H CYS A 9 -3.255 0.220 -1.519 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.852 -1.023 -0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.239 1.485 0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.327 0.595 1.509 1.00 0.00 H new ATOM 111 N CYS A 10 -2.912 -2.795 -0.040 1.00 0.00 N ATOM 112 CA CYS A 10 -3.689 -3.860 0.586 1.00 0.00 C ATOM 113 C CYS A 10 -3.714 -5.100 -0.302 1.00 0.00 C ATOM 114 O CYS A 10 -4.063 -5.025 -1.480 1.00 0.00 O ATOM 115 CB CYS A 10 -5.121 -3.390 0.873 1.00 0.00 C ATOM 116 SG CYS A 10 -5.727 -2.075 -0.237 1.00 0.00 S ATOM 0 H CYS A 10 -2.570 -3.017 -0.975 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.210 -4.116 1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.792 -4.246 0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.172 -3.031 1.901 1.00 0.00 H new ATOM 121 N ARG A 11 -3.335 -6.238 0.270 1.00 0.00 N ATOM 122 CA ARG A 11 -3.307 -7.494 -0.472 1.00 0.00 C ATOM 123 C ARG A 11 -4.684 -7.821 -1.055 1.00 0.00 C ATOM 124 O ARG A 11 -5.009 -7.397 -2.164 1.00 0.00 O ATOM 125 CB ARG A 11 -2.811 -8.631 0.428 1.00 0.00 C ATOM 126 CG ARG A 11 -2.848 -10.000 -0.235 1.00 0.00 C ATOM 127 CD ARG A 11 -3.589 -11.017 0.619 1.00 0.00 C ATOM 128 NE ARG A 11 -2.673 -11.856 1.388 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.835 -12.734 0.842 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.794 -12.891 -0.476 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.036 -13.457 1.614 1.00 0.00 N ATOM 0 H ARG A 11 -3.043 -6.317 1.244 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.613 -7.384 -1.305 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.789 -8.416 0.739 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.420 -8.659 1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.332 -9.920 -1.208 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.830 -10.346 -0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.263 -10.497 1.300 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.207 -11.647 -0.021 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.676 -11.763 2.404 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.407 -12.337 -1.075 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.150 -13.565 -0.889 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.063 -13.341 2.627 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.394 -14.130 1.195 1.00 0.00 H new ATOM 145 N GLN A 12 -5.490 -8.576 -0.311 1.00 0.00 N ATOM 146 CA GLN A 12 -6.822 -8.951 -0.773 1.00 0.00 C ATOM 147 C GLN A 12 -7.892 -8.635 0.272 1.00 0.00 C ATOM 148 O GLN A 12 -9.084 -8.633 -0.034 1.00 0.00 O ATOM 149 CB GLN A 12 -6.861 -10.441 -1.118 1.00 0.00 C ATOM 150 CG GLN A 12 -6.428 -10.747 -2.543 1.00 0.00 C ATOM 151 CD GLN A 12 -7.596 -10.800 -3.508 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.463 -11.668 -3.404 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.624 -9.870 -4.455 1.00 0.00 N ATOM 0 H GLN A 12 -5.244 -8.938 0.610 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.038 -8.363 -1.665 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.215 -10.983 -0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.874 -10.814 -0.967 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.721 -9.987 -2.875 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.902 -11.701 -2.562 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.884 -9.169 -4.504 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.385 -9.856 -5.134 1.00 0.00 H new ATOM 162 N CYS A 13 -7.466 -8.370 1.506 1.00 0.00 N ATOM 163 CA CYS A 13 -8.401 -8.059 2.580 1.00 0.00 C ATOM 164 C CYS A 13 -7.662 -7.706 3.868 1.00 0.00 C ATOM 165 O CYS A 13 -8.127 -8.018 4.964 1.00 0.00 O ATOM 166 CB CYS A 13 -9.335 -9.245 2.827 1.00 0.00 C ATOM 167 SG CYS A 13 -10.889 -8.808 3.671 1.00 0.00 S ATOM 0 H CYS A 13 -6.485 -8.365 1.784 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.989 -7.194 2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.573 -9.711 1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.808 -9.990 3.423 1.00 0.00 H new ATOM 172 N LYS A 14 -6.511 -7.053 3.732 1.00 0.00 N ATOM 173 CA LYS A 14 -5.719 -6.661 4.889 1.00 0.00 C ATOM 174 C LYS A 14 -4.789 -5.508 4.538 1.00 0.00 C ATOM 175 O LYS A 14 -3.907 -5.646 3.691 1.00 0.00 O ATOM 176 CB LYS A 14 -4.906 -7.850 5.404 1.00 0.00 C ATOM 177 CG LYS A 14 -5.683 -8.758 6.344 1.00 0.00 C ATOM 178 CD LYS A 14 -4.768 -9.423 7.359 1.00 0.00 C ATOM 179 CE LYS A 14 -5.448 -9.565 8.712 1.00 0.00 C ATOM 180 NZ LYS A 14 -5.596 -8.253 9.400 1.00 0.00 N ATOM 0 H LYS A 14 -6.109 -6.786 2.834 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.401 -6.332 5.673 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.556 -8.435 4.554 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.021 -7.478 5.921 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.445 -8.178 6.865 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.203 -9.522 5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.472 -10.407 6.994 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.856 -8.836 7.468 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.431 -10.018 8.579 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.868 -10.241 9.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.772 -8.410 10.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.724 -7.699 9.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.395 -7.732 8.986 1.00 0.00 H new ATOM 194 N LEU A 15 -4.991 -4.369 5.196 1.00 0.00 N ATOM 195 CA LEU A 15 -4.168 -3.187 4.955 1.00 0.00 C ATOM 196 C LEU A 15 -2.689 -3.555 4.924 1.00 0.00 C ATOM 197 O LEU A 15 -2.132 -4.011 5.923 1.00 0.00 O ATOM 198 CB LEU A 15 -4.426 -2.133 6.034 1.00 0.00 C ATOM 199 CG LEU A 15 -4.609 -0.707 5.514 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.669 0.025 6.324 1.00 0.00 C ATOM 201 CD2 LEU A 15 -3.288 0.047 5.554 1.00 0.00 C ATOM 0 H LEU A 15 -5.718 -4.240 5.900 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.440 -2.773 3.984 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.318 -2.417 6.592 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.593 -2.143 6.737 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.945 -0.758 4.478 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.785 1.038 5.939 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.618 -0.505 6.244 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.364 0.067 7.370 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.436 1.060 5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.924 0.088 6.580 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.557 -0.467 4.930 1.00 0.00 H new ATOM 213 N LYS A 16 -2.060 -3.362 3.769 1.00 0.00 N ATOM 214 CA LYS A 16 -0.647 -3.682 3.603 1.00 0.00 C ATOM 215 C LYS A 16 0.181 -3.130 4.765 1.00 0.00 C ATOM 216 O LYS A 16 -0.030 -1.998 5.202 1.00 0.00 O ATOM 217 CB LYS A 16 -0.127 -3.120 2.278 1.00 0.00 C ATOM 218 CG LYS A 16 -0.204 -4.109 1.126 1.00 0.00 C ATOM 219 CD LYS A 16 0.521 -3.588 -0.104 1.00 0.00 C ATOM 220 CE LYS A 16 0.977 -4.725 -1.004 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.130 -5.234 -1.860 1.00 0.00 N ATOM 0 H LYS A 16 -2.507 -2.985 2.933 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.546 -4.767 3.594 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.701 -2.230 2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.909 -2.806 2.408 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.233 -5.060 1.432 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.248 -4.302 0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.138 -2.923 -0.662 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.384 -2.997 0.204 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.796 -4.382 -1.636 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.366 -5.539 -0.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.222 -6.008 -2.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.901 -5.585 -1.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.485 -4.464 -2.463 1.00 0.00 H new ATOM 235 N PRO A 17 1.136 -3.923 5.285 1.00 0.00 N ATOM 236 CA PRO A 17 1.988 -3.501 6.402 1.00 0.00 C ATOM 237 C PRO A 17 2.905 -2.342 6.029 1.00 0.00 C ATOM 238 O PRO A 17 3.417 -2.277 4.912 1.00 0.00 O ATOM 239 CB PRO A 17 2.814 -4.751 6.720 1.00 0.00 C ATOM 240 CG PRO A 17 2.791 -5.556 5.466 1.00 0.00 C ATOM 241 CD PRO A 17 1.457 -5.287 4.829 1.00 0.00 C ATOM 0 HA PRO A 17 1.398 -3.139 7.244 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.834 -4.489 7.003 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.385 -5.306 7.554 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.606 -5.268 4.802 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.914 -6.617 5.681 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.510 -5.346 3.742 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.704 -6.007 5.151 1.00 0.00 H new ATOM 249 N ALA A 18 3.109 -1.428 6.972 1.00 0.00 N ATOM 250 CA ALA A 18 3.968 -0.274 6.742 1.00 0.00 C ATOM 251 C ALA A 18 5.387 -0.710 6.396 1.00 0.00 C ATOM 252 O ALA A 18 5.747 -1.875 6.566 1.00 0.00 O ATOM 253 CB ALA A 18 3.975 0.631 7.965 1.00 0.00 C ATOM 0 H ALA A 18 2.691 -1.465 7.902 1.00 0.00 H new ATOM 0 HA ALA A 18 3.569 0.283 5.895 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.621 1.489 7.779 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.961 0.977 8.167 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.348 0.076 8.826 1.00 0.00 H new ATOM 259 N GLY A 19 6.190 0.230 5.909 1.00 0.00 N ATOM 260 CA GLY A 19 7.560 -0.081 5.546 1.00 0.00 C ATOM 261 C GLY A 19 7.651 -1.177 4.500 1.00 0.00 C ATOM 262 O GLY A 19 8.682 -1.838 4.372 1.00 0.00 O ATOM 0 H GLY A 19 5.917 1.201 5.759 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.045 0.819 5.168 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.108 -0.388 6.437 1.00 0.00 H new ATOM 266 N THR A 20 6.570 -1.369 3.750 1.00 0.00 N ATOM 267 CA THR A 20 6.531 -2.390 2.709 1.00 0.00 C ATOM 268 C THR A 20 6.040 -1.797 1.393 1.00 0.00 C ATOM 269 O THR A 20 5.055 -1.060 1.363 1.00 0.00 O ATOM 270 CB THR A 20 5.621 -3.545 3.133 1.00 0.00 C ATOM 271 OG1 THR A 20 6.071 -4.117 4.349 1.00 0.00 O ATOM 272 CG2 THR A 20 5.540 -4.654 2.107 1.00 0.00 C ATOM 0 H THR A 20 5.709 -0.830 3.844 1.00 0.00 H new ATOM 0 HA THR A 20 7.542 -2.770 2.564 1.00 0.00 H new ATOM 0 HB THR A 20 4.630 -3.104 3.245 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.977 -3.463 5.073 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.879 -5.440 2.472 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.148 -4.256 1.171 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.535 -5.067 1.938 1.00 0.00 H new ATOM 280 N THR A 21 6.733 -2.121 0.307 1.00 0.00 N ATOM 281 CA THR A 21 6.364 -1.616 -1.010 1.00 0.00 C ATOM 282 C THR A 21 4.930 -1.999 -1.358 1.00 0.00 C ATOM 283 O THR A 21 4.595 -3.181 -1.443 1.00 0.00 O ATOM 284 CB THR A 21 7.325 -2.144 -2.077 1.00 0.00 C ATOM 285 OG1 THR A 21 8.343 -2.938 -1.493 1.00 0.00 O ATOM 286 CG2 THR A 21 7.997 -1.039 -2.860 1.00 0.00 C ATOM 0 H THR A 21 7.551 -2.730 0.312 1.00 0.00 H new ATOM 0 HA THR A 21 6.433 -0.528 -0.984 1.00 0.00 H new ATOM 0 HB THR A 21 6.711 -2.736 -2.756 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.944 -3.266 -2.194 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.667 -1.474 -3.602 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.240 -0.437 -3.363 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.569 -0.408 -2.180 1.00 0.00 H new ATOM 294 N CYS A 22 4.088 -0.991 -1.553 1.00 0.00 N ATOM 295 CA CYS A 22 2.689 -1.220 -1.887 1.00 0.00 C ATOM 296 C CYS A 22 2.453 -1.090 -3.386 1.00 0.00 C ATOM 297 O CYS A 22 1.599 -1.774 -3.951 1.00 0.00 O ATOM 298 CB CYS A 22 1.797 -0.233 -1.134 1.00 0.00 C ATOM 299 SG CYS A 22 2.031 1.506 -1.625 1.00 0.00 S ATOM 0 H CYS A 22 4.350 -0.008 -1.485 1.00 0.00 H new ATOM 0 HA CYS A 22 2.435 -2.237 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.754 -0.507 -1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.991 -0.327 -0.066 1.00 0.00 H new ATOM 304 N TRP A 23 3.208 -0.206 -4.027 1.00 0.00 N ATOM 305 CA TRP A 23 3.069 0.012 -5.460 1.00 0.00 C ATOM 306 C TRP A 23 4.224 -0.616 -6.230 1.00 0.00 C ATOM 307 O TRP A 23 4.052 -1.623 -6.918 1.00 0.00 O ATOM 308 CB TRP A 23 2.985 1.510 -5.766 1.00 0.00 C ATOM 309 CG TRP A 23 1.971 1.842 -6.818 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.283 0.959 -7.594 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.533 3.147 -7.210 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.442 1.631 -8.446 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.577 2.976 -8.229 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.854 4.441 -6.799 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.058 4.052 -8.842 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.224 5.510 -7.408 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.277 5.309 -8.420 1.00 0.00 C ATOM 0 H TRP A 23 3.920 0.370 -3.578 1.00 0.00 H new ATOM 0 HA TRP A 23 2.146 -0.469 -5.782 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.739 2.048 -4.851 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.964 1.864 -6.090 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.384 -0.115 -7.546 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.181 1.199 -9.128 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.582 4.605 -6.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.789 3.900 -9.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.466 6.516 -7.099 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.199 6.164 -8.877 1.00 0.00 H new ATOM 328 N LYS A 24 5.398 -0.015 -6.112 1.00 0.00 N ATOM 329 CA LYS A 24 6.585 -0.511 -6.797 1.00 0.00 C ATOM 330 C LYS A 24 6.388 -0.499 -8.311 1.00 0.00 C ATOM 331 O LYS A 24 6.993 -1.294 -9.030 1.00 0.00 O ATOM 332 CB LYS A 24 6.917 -1.926 -6.325 1.00 0.00 C ATOM 333 CG LYS A 24 8.344 -2.351 -6.629 1.00 0.00 C ATOM 334 CD LYS A 24 8.532 -3.848 -6.439 1.00 0.00 C ATOM 335 CE LYS A 24 9.915 -4.296 -6.881 1.00 0.00 C ATOM 336 NZ LYS A 24 10.443 -5.395 -6.026 1.00 0.00 N ATOM 0 H LYS A 24 5.556 0.819 -5.547 1.00 0.00 H new ATOM 0 HA LYS A 24 7.416 0.150 -6.553 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.749 -1.990 -5.250 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.230 -2.628 -6.797 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.595 -2.079 -7.654 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.032 -1.811 -5.978 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.383 -4.104 -5.390 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.775 -4.386 -7.009 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.874 -4.630 -7.918 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.599 -3.448 -6.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.388 -5.672 -6.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.506 -5.068 -5.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.804 -6.214 -6.079 1.00 0.00 H new ATOM 350 N THR A 25 5.541 0.408 -8.789 1.00 0.00 N ATOM 351 CA THR A 25 5.270 0.523 -10.218 1.00 0.00 C ATOM 352 C THR A 25 6.558 0.799 -10.989 1.00 0.00 C ATOM 353 O THR A 25 7.563 1.209 -10.407 1.00 0.00 O ATOM 354 CB THR A 25 4.250 1.635 -10.478 1.00 0.00 C ATOM 355 OG1 THR A 25 3.044 1.381 -9.780 1.00 0.00 O ATOM 356 CG2 THR A 25 3.904 1.805 -11.941 1.00 0.00 C ATOM 0 H THR A 25 5.031 1.073 -8.208 1.00 0.00 H new ATOM 0 HA THR A 25 4.855 -0.423 -10.566 1.00 0.00 H new ATOM 0 HB THR A 25 4.727 2.550 -10.127 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.184 1.526 -8.821 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.177 2.609 -12.052 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.806 2.051 -12.502 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.480 0.877 -12.325 1.00 0.00 H new ATOM 364 N SER A 26 6.524 0.570 -12.300 1.00 0.00 N ATOM 365 CA SER A 26 7.694 0.793 -13.149 1.00 0.00 C ATOM 366 C SER A 26 8.334 2.146 -12.855 1.00 0.00 C ATOM 367 O SER A 26 9.554 2.258 -12.738 1.00 0.00 O ATOM 368 CB SER A 26 7.301 0.711 -14.625 1.00 0.00 C ATOM 369 OG SER A 26 6.362 1.718 -14.960 1.00 0.00 O ATOM 0 H SER A 26 5.701 0.231 -12.798 1.00 0.00 H new ATOM 0 HA SER A 26 8.424 0.013 -12.929 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.190 0.817 -15.247 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.878 -0.271 -14.838 1.00 0.00 H new ATOM 0 HG SER A 26 6.129 1.645 -15.909 1.00 0.00 H new ATOM 375 N VAL A 27 7.497 3.168 -12.735 1.00 0.00 N ATOM 376 CA VAL A 27 7.968 4.518 -12.450 1.00 0.00 C ATOM 377 C VAL A 27 7.458 5.005 -11.096 1.00 0.00 C ATOM 378 O VAL A 27 8.036 5.910 -10.495 1.00 0.00 O ATOM 379 CB VAL A 27 7.518 5.511 -13.540 1.00 0.00 C ATOM 380 CG1 VAL A 27 7.947 6.930 -13.192 1.00 0.00 C ATOM 381 CG2 VAL A 27 8.069 5.098 -14.896 1.00 0.00 C ATOM 0 H VAL A 27 6.485 3.088 -12.831 1.00 0.00 H new ATOM 0 HA VAL A 27 9.057 4.475 -12.432 1.00 0.00 H new ATOM 0 HB VAL A 27 6.429 5.492 -13.591 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.618 7.612 -13.976 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.498 7.224 -12.243 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.033 6.971 -13.107 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.742 5.810 -15.654 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.158 5.084 -14.857 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.703 4.103 -15.150 1.00 0.00 H new ATOM 391 N SER A 28 6.365 4.411 -10.627 1.00 0.00 N ATOM 392 CA SER A 28 5.776 4.801 -9.354 1.00 0.00 C ATOM 393 C SER A 28 6.043 3.761 -8.270 1.00 0.00 C ATOM 394 O SER A 28 5.236 2.858 -8.049 1.00 0.00 O ATOM 395 CB SER A 28 4.269 5.013 -9.516 1.00 0.00 C ATOM 396 OG SER A 28 3.870 6.265 -8.986 1.00 0.00 O ATOM 0 H SER A 28 5.871 3.660 -11.109 1.00 0.00 H new ATOM 0 HA SER A 28 6.243 5.736 -9.043 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.003 4.960 -10.572 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.730 4.212 -9.010 1.00 0.00 H new ATOM 0 HG SER A 28 3.045 6.153 -8.468 1.00 0.00 H new ATOM 402 N SER A 29 7.168 3.907 -7.578 1.00 0.00 N ATOM 403 CA SER A 29 7.526 2.994 -6.498 1.00 0.00 C ATOM 404 C SER A 29 7.276 3.660 -5.149 1.00 0.00 C ATOM 405 O SER A 29 8.019 4.553 -4.742 1.00 0.00 O ATOM 406 CB SER A 29 8.991 2.571 -6.615 1.00 0.00 C ATOM 407 OG SER A 29 9.280 1.485 -5.752 1.00 0.00 O ATOM 0 H SER A 29 7.848 4.649 -7.746 1.00 0.00 H new ATOM 0 HA SER A 29 6.904 2.102 -6.575 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.210 2.289 -7.645 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.637 3.415 -6.371 1.00 0.00 H new ATOM 0 HG SER A 29 10.222 1.233 -5.847 1.00 0.00 H new ATOM 413 N HIS A 30 6.212 3.241 -4.473 1.00 0.00 N ATOM 414 CA HIS A 30 5.849 3.820 -3.185 1.00 0.00 C ATOM 415 C HIS A 30 5.627 2.737 -2.134 1.00 0.00 C ATOM 416 O HIS A 30 5.146 1.647 -2.442 1.00 0.00 O ATOM 417 CB HIS A 30 4.585 4.671 -3.342 1.00 0.00 C ATOM 418 CG HIS A 30 4.612 5.551 -4.555 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.365 6.908 -4.521 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.869 5.252 -5.848 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.468 7.402 -5.745 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.774 6.416 -6.566 1.00 0.00 N ATOM 0 H HIS A 30 5.586 2.503 -4.795 1.00 0.00 H new ATOM 0 HA HIS A 30 6.672 4.449 -2.846 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.717 4.014 -3.397 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.460 5.291 -2.454 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.139 7.446 -3.684 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.106 4.275 -6.243 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.326 8.436 -6.024 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.917 6.505 -7.572 1.00 0.00 H new ATOM 431 N TYR A 31 5.979 3.050 -0.891 1.00 0.00 N ATOM 432 CA TYR A 31 5.819 2.108 0.211 1.00 0.00 C ATOM 433 C TYR A 31 4.479 2.314 0.908 1.00 0.00 C ATOM 434 O TYR A 31 3.778 3.292 0.650 1.00 0.00 O ATOM 435 CB TYR A 31 6.961 2.267 1.216 1.00 0.00 C ATOM 436 CG TYR A 31 8.197 1.472 0.860 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.775 0.603 1.777 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.785 1.591 -0.393 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.905 -0.125 1.456 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.915 0.866 -0.722 1.00 0.00 C ATOM 441 CZ TYR A 31 10.470 0.010 0.206 1.00 0.00 C ATOM 442 OH TYR A 31 11.595 -0.713 -0.118 1.00 0.00 O ATOM 0 H TYR A 31 6.377 3.950 -0.622 1.00 0.00 H new ATOM 0 HA TYR A 31 5.845 1.098 -0.198 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.226 3.322 1.288 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.612 1.958 2.201 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.334 0.495 2.757 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.352 2.261 -1.122 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.343 -0.796 2.180 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.361 0.969 -1.700 1.00 0.00 H new ATOM 0 HH TYR A 31 11.865 -0.503 -1.036 1.00 0.00 H new ATOM 452 N CYS A 32 4.127 1.386 1.792 1.00 0.00 N ATOM 453 CA CYS A 32 2.872 1.469 2.523 1.00 0.00 C ATOM 454 C CYS A 32 3.091 2.046 3.915 1.00 0.00 C ATOM 455 O CYS A 32 4.162 1.892 4.502 1.00 0.00 O ATOM 456 CB CYS A 32 2.227 0.085 2.631 1.00 0.00 C ATOM 457 SG CYS A 32 0.405 0.109 2.626 1.00 0.00 S ATOM 0 H CYS A 32 4.694 0.569 2.018 1.00 0.00 H new ATOM 0 HA CYS A 32 2.205 2.133 1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.574 -0.531 1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.571 -0.393 3.548 1.00 0.00 H new ATOM 462 N THR A 33 2.066 2.706 4.439 1.00 0.00 N ATOM 463 CA THR A 33 2.138 3.300 5.767 1.00 0.00 C ATOM 464 C THR A 33 1.270 2.522 6.752 1.00 0.00 C ATOM 465 O THR A 33 0.984 2.998 7.851 1.00 0.00 O ATOM 466 CB THR A 33 1.690 4.763 5.723 1.00 0.00 C ATOM 467 OG1 THR A 33 0.277 4.854 5.703 1.00 0.00 O ATOM 468 CG2 THR A 33 2.215 5.518 4.520 1.00 0.00 C ATOM 0 H THR A 33 1.174 2.843 3.964 1.00 0.00 H new ATOM 0 HA THR A 33 3.174 3.257 6.103 1.00 0.00 H new ATOM 0 HB THR A 33 2.104 5.217 6.624 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.010 5.797 5.677 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.859 6.548 4.553 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.305 5.510 4.533 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.860 5.040 3.607 1.00 0.00 H new ATOM 476 N GLY A 34 0.851 1.321 6.350 1.00 0.00 N ATOM 477 CA GLY A 34 0.017 0.494 7.207 1.00 0.00 C ATOM 478 C GLY A 34 -1.117 1.272 7.851 1.00 0.00 C ATOM 479 O GLY A 34 -1.524 0.973 8.974 1.00 0.00 O ATOM 0 H GLY A 34 1.075 0.907 5.445 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.398 -0.326 6.621 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.635 0.048 7.987 1.00 0.00 H new ATOM 483 N ARG A 35 -1.622 2.279 7.143 1.00 0.00 N ATOM 484 CA ARG A 35 -2.708 3.106 7.660 1.00 0.00 C ATOM 485 C ARG A 35 -3.930 3.063 6.745 1.00 0.00 C ATOM 486 O ARG A 35 -5.066 3.140 7.212 1.00 0.00 O ATOM 487 CB ARG A 35 -2.237 4.551 7.828 1.00 0.00 C ATOM 488 CG ARG A 35 -2.830 5.246 9.043 1.00 0.00 C ATOM 489 CD ARG A 35 -4.182 5.864 8.726 1.00 0.00 C ATOM 490 NE ARG A 35 -4.936 6.183 9.937 1.00 0.00 N ATOM 491 CZ ARG A 35 -6.160 6.705 9.932 1.00 0.00 C ATOM 492 NH1 ARG A 35 -6.772 6.969 8.784 1.00 0.00 N ATOM 493 NH2 ARG A 35 -6.774 6.965 11.078 1.00 0.00 N ATOM 0 H ARG A 35 -1.297 2.541 6.212 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.998 2.703 8.630 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.150 4.563 7.907 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.498 5.116 6.933 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.938 4.529 9.857 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.147 6.021 9.390 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.037 6.771 8.140 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.760 5.175 8.110 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.498 5.994 10.839 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.304 6.772 7.899 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.710 7.369 8.786 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.308 6.765 11.963 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.712 7.365 11.075 1.00 0.00 H new ATOM 507 N SER A 36 -3.695 2.945 5.442 1.00 0.00 N ATOM 508 CA SER A 36 -4.786 2.899 4.473 1.00 0.00 C ATOM 509 C SER A 36 -4.320 2.311 3.145 1.00 0.00 C ATOM 510 O SER A 36 -3.129 2.079 2.940 1.00 0.00 O ATOM 511 CB SER A 36 -5.353 4.303 4.251 1.00 0.00 C ATOM 512 OG SER A 36 -4.582 5.022 3.305 1.00 0.00 O ATOM 0 H SER A 36 -2.763 2.880 5.033 1.00 0.00 H new ATOM 0 HA SER A 36 -5.567 2.254 4.876 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.384 4.231 3.905 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.371 4.845 5.197 1.00 0.00 H new ATOM 0 HG SER A 36 -4.870 5.959 3.292 1.00 0.00 H new ATOM 518 N CYS A 37 -5.271 2.074 2.245 1.00 0.00 N ATOM 519 CA CYS A 37 -4.963 1.514 0.933 1.00 0.00 C ATOM 520 C CYS A 37 -4.416 2.581 -0.014 1.00 0.00 C ATOM 521 O CYS A 37 -3.962 2.270 -1.115 1.00 0.00 O ATOM 522 CB CYS A 37 -6.212 0.873 0.323 1.00 0.00 C ATOM 523 SG CYS A 37 -6.627 -0.759 1.021 1.00 0.00 S ATOM 0 H CYS A 37 -6.261 2.261 2.401 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.195 0.753 1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.059 1.544 0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.066 0.770 -0.752 1.00 0.00 H new ATOM 528 N GLU A 38 -4.459 3.840 0.416 1.00 0.00 N ATOM 529 CA GLU A 38 -3.964 4.941 -0.401 1.00 0.00 C ATOM 530 C GLU A 38 -2.452 5.089 -0.258 1.00 0.00 C ATOM 531 O GLU A 38 -1.963 5.635 0.730 1.00 0.00 O ATOM 532 CB GLU A 38 -4.655 6.248 -0.006 1.00 0.00 C ATOM 533 CG GLU A 38 -6.159 6.113 0.165 1.00 0.00 C ATOM 534 CD GLU A 38 -6.574 6.013 1.619 1.00 0.00 C ATOM 535 OE1 GLU A 38 -6.078 6.818 2.435 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.395 5.129 1.943 1.00 0.00 O ATOM 0 H GLU A 38 -4.831 4.121 1.323 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.192 4.717 -1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.223 6.610 0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.450 7.002 -0.766 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.651 6.972 -0.291 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.504 5.227 -0.369 1.00 0.00 H new ATOM 543 N CYS A 39 -1.717 4.598 -1.252 1.00 0.00 N ATOM 544 CA CYS A 39 -0.261 4.676 -1.235 1.00 0.00 C ATOM 545 C CYS A 39 0.207 6.129 -1.292 1.00 0.00 C ATOM 546 O CYS A 39 -0.460 6.982 -1.877 1.00 0.00 O ATOM 547 CB CYS A 39 0.330 3.890 -2.408 1.00 0.00 C ATOM 548 SG CYS A 39 0.184 2.083 -2.239 1.00 0.00 S ATOM 0 H CYS A 39 -2.106 4.143 -2.078 1.00 0.00 H new ATOM 0 HA CYS A 39 0.089 4.236 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.168 4.200 -3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.383 4.151 -2.513 1.00 0.00 H new ATOM 553 N PRO A 40 1.367 6.429 -0.681 1.00 0.00 N ATOM 554 CA PRO A 40 1.923 7.786 -0.665 1.00 0.00 C ATOM 555 C PRO A 40 2.403 8.232 -2.042 1.00 0.00 C ATOM 556 O PRO A 40 2.338 7.474 -3.009 1.00 0.00 O ATOM 557 CB PRO A 40 3.103 7.677 0.303 1.00 0.00 C ATOM 558 CG PRO A 40 3.496 6.242 0.262 1.00 0.00 C ATOM 559 CD PRO A 40 2.225 5.471 0.040 1.00 0.00 C ATOM 0 HA PRO A 40 1.180 8.526 -0.369 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.927 8.322 -0.003 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.818 7.981 1.310 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.210 6.056 -0.540 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.977 5.942 1.193 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.400 4.568 -0.545 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.775 5.158 0.982 1.00 0.00 H new ATOM 567 N SER A 41 2.886 9.467 -2.121 1.00 0.00 N ATOM 568 CA SER A 41 3.378 10.017 -3.379 1.00 0.00 C ATOM 569 C SER A 41 4.890 9.845 -3.494 1.00 0.00 C ATOM 570 O SER A 41 5.428 9.726 -4.595 1.00 0.00 O ATOM 571 CB SER A 41 3.010 11.498 -3.491 1.00 0.00 C ATOM 572 OG SER A 41 2.795 12.068 -2.212 1.00 0.00 O ATOM 0 H SER A 41 2.947 10.106 -1.329 1.00 0.00 H new ATOM 0 HA SER A 41 2.906 9.470 -4.195 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.807 12.036 -4.003 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.111 11.608 -4.097 1.00 0.00 H new ATOM 0 HG SER A 41 2.563 13.015 -2.311 1.00 0.00 H new ATOM 578 N TYR A 42 5.569 9.834 -2.353 1.00 0.00 N ATOM 579 CA TYR A 42 7.018 9.675 -2.330 1.00 0.00 C ATOM 580 C TYR A 42 7.400 8.210 -2.132 1.00 0.00 C ATOM 581 O TYR A 42 6.684 7.458 -1.471 1.00 0.00 O ATOM 582 CB TYR A 42 7.630 10.532 -1.220 1.00 0.00 C ATOM 583 CG TYR A 42 7.257 10.078 0.173 1.00 0.00 C ATOM 584 CD1 TYR A 42 8.115 9.276 0.915 1.00 0.00 C ATOM 585 CD2 TYR A 42 6.048 10.451 0.746 1.00 0.00 C ATOM 586 CE1 TYR A 42 7.778 8.858 2.188 1.00 0.00 C ATOM 587 CE2 TYR A 42 5.704 10.038 2.019 1.00 0.00 C ATOM 588 CZ TYR A 42 6.572 9.241 2.735 1.00 0.00 C ATOM 589 OH TYR A 42 6.233 8.827 4.003 1.00 0.00 O ATOM 0 H TYR A 42 5.140 9.933 -1.433 1.00 0.00 H new ATOM 0 HA TYR A 42 7.411 10.007 -3.291 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.715 10.518 -1.319 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.311 11.566 -1.353 1.00 0.00 H new ATOM 0 HD1 TYR A 42 9.061 8.974 0.490 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.365 11.074 0.187 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.456 8.234 2.752 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.761 10.338 2.451 1.00 0.00 H new ATOM 0 HH TYR A 42 5.352 9.185 4.239 1.00 0.00 H new ATOM 599 N PRO A 43 8.538 7.783 -2.705 1.00 0.00 N ATOM 600 CA PRO A 43 9.010 6.401 -2.588 1.00 0.00 C ATOM 601 C PRO A 43 9.562 6.092 -1.200 1.00 0.00 C ATOM 602 O PRO A 43 9.639 6.971 -0.342 1.00 0.00 O ATOM 603 CB PRO A 43 10.120 6.322 -3.636 1.00 0.00 C ATOM 604 CG PRO A 43 10.639 7.714 -3.734 1.00 0.00 C ATOM 605 CD PRO A 43 9.453 8.613 -3.512 1.00 0.00 C ATOM 0 HA PRO A 43 8.208 5.679 -2.739 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.903 5.627 -3.333 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.737 5.973 -4.595 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.412 7.896 -2.988 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.089 7.895 -4.710 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.734 9.526 -2.988 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.996 8.914 -4.454 1.00 0.00 H new ATOM 613 N GLY A 44 9.946 4.838 -0.987 1.00 0.00 N ATOM 614 CA GLY A 44 10.486 4.436 0.298 1.00 0.00 C ATOM 615 C GLY A 44 11.824 5.084 0.594 1.00 0.00 C ATOM 616 O GLY A 44 12.870 4.445 0.481 1.00 0.00 O ATOM 0 H GLY A 44 9.893 4.093 -1.682 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.778 4.698 1.084 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.599 3.352 0.318 1.00 0.00 H new ATOM 620 N ASN A 45 11.792 6.358 0.973 1.00 0.00 N ATOM 621 CA ASN A 45 13.011 7.094 1.285 1.00 0.00 C ATOM 622 C ASN A 45 12.711 8.284 2.191 1.00 0.00 C ATOM 623 O ASN A 45 13.295 8.421 3.266 1.00 0.00 O ATOM 624 CB ASN A 45 13.685 7.574 -0.001 1.00 0.00 C ATOM 625 CG ASN A 45 14.579 6.514 -0.616 1.00 0.00 C ATOM 626 OD1 ASN A 45 14.342 6.059 -1.734 1.00 0.00 O ATOM 627 ND2 ASN A 45 15.613 6.116 0.115 1.00 0.00 N ATOM 0 H ASN A 45 10.935 6.902 1.071 1.00 0.00 H new ATOM 0 HA ASN A 45 13.688 6.421 1.812 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.921 7.864 -0.722 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.276 8.465 0.212 1.00 0.00 H new ATOM 0 HD21 ASN A 45 16.249 5.405 -0.246 1.00 0.00 H new ATOM 0 HD22 ASN A 45 15.771 6.521 1.038 1.00 0.00 H new ATOM 634 N GLY A 46 11.798 9.142 1.749 1.00 0.00 N ATOM 635 CA GLY A 46 11.437 10.309 2.532 1.00 0.00 C ATOM 636 C GLY A 46 12.071 11.581 2.004 1.00 0.00 C ATOM 637 O GLY A 46 12.918 12.161 2.715 1.00 0.00 O ATOM 638 OXT GLY A 46 11.722 11.996 0.879 1.00 0.00 O ATOM 0 H GLY A 46 11.302 9.050 0.863 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.353 10.421 2.533 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.743 10.157 3.567 1.00 0.00 H new TER 642 GLY A 46