USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 315 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ -146:sc= -0.363 (180deg=-1.36!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 6 SER OG : rot -111:sc=-0.00204 USER MOD Set 2.2: A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 9:sc= 0.14 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 25 ASN : amide:sc= -0.868 K(o=-0.87,f=-3.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0097) USER MOD Single : A 36 THR OG1 : rot -1:sc= 0.466 USER MOD Single : A 39 LYS NZ :NH3+ 165:sc=-0.00015 (180deg=-0.0991) USER MOD Single : A 41 SER OG : rot 45:sc= 0.584 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.329 20.511 -14.550 1.00 0.00 N ATOM 2 CA GLY A 1 -23.157 19.409 -15.003 1.00 0.00 C ATOM 3 C GLY A 1 -24.010 18.830 -13.892 1.00 0.00 C ATOM 4 O GLY A 1 -24.598 19.569 -13.102 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.765 20.872 -15.346 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.935 21.272 -14.182 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.692 20.180 -13.797 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.803 19.752 -15.811 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.521 18.625 -15.414 1.00 0.00 H new ATOM 8 N SER A 2 -24.081 17.504 -13.832 1.00 0.00 N ATOM 9 CA SER A 2 -24.873 16.826 -12.813 1.00 0.00 C ATOM 10 C SER A 2 -23.975 16.050 -11.854 1.00 0.00 C ATOM 11 O SER A 2 -22.774 15.911 -12.086 1.00 0.00 O ATOM 12 CB SER A 2 -25.880 15.877 -13.467 1.00 0.00 C ATOM 13 OG SER A 2 -25.233 14.979 -14.352 1.00 0.00 O ATOM 0 H SER A 2 -23.599 16.878 -14.477 1.00 0.00 H new ATOM 0 HA SER A 2 -25.414 17.583 -12.245 1.00 0.00 H new ATOM 0 HB2 SER A 2 -26.409 15.316 -12.697 1.00 0.00 H new ATOM 0 HB3 SER A 2 -26.628 16.454 -14.011 1.00 0.00 H new ATOM 0 HG SER A 2 -25.897 14.382 -14.756 1.00 0.00 H new ATOM 19 N SER A 3 -24.567 15.548 -10.775 1.00 0.00 N ATOM 20 CA SER A 3 -23.822 14.790 -9.777 1.00 0.00 C ATOM 21 C SER A 3 -24.518 13.469 -9.466 1.00 0.00 C ATOM 22 O SER A 3 -25.528 13.436 -8.763 1.00 0.00 O ATOM 23 CB SER A 3 -23.664 15.610 -8.496 1.00 0.00 C ATOM 24 OG SER A 3 -22.711 15.021 -7.627 1.00 0.00 O ATOM 0 H SER A 3 -25.561 15.653 -10.570 1.00 0.00 H new ATOM 0 HA SER A 3 -22.835 14.573 -10.185 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.354 16.625 -8.746 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.626 15.686 -7.988 1.00 0.00 H new ATOM 0 HG SER A 3 -22.627 15.565 -6.816 1.00 0.00 H new ATOM 30 N GLY A 4 -23.971 12.379 -9.997 1.00 0.00 N ATOM 31 CA GLY A 4 -24.553 11.069 -9.766 1.00 0.00 C ATOM 32 C GLY A 4 -23.508 10.020 -9.441 1.00 0.00 C ATOM 33 O GLY A 4 -22.448 9.975 -10.065 1.00 0.00 O ATOM 0 H GLY A 4 -23.136 12.380 -10.583 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.268 11.132 -8.946 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.110 10.761 -10.651 1.00 0.00 H new ATOM 37 N SER A 5 -23.806 9.175 -8.459 1.00 0.00 N ATOM 38 CA SER A 5 -22.882 8.124 -8.048 1.00 0.00 C ATOM 39 C SER A 5 -23.640 6.876 -7.608 1.00 0.00 C ATOM 40 O SER A 5 -24.734 6.964 -7.051 1.00 0.00 O ATOM 41 CB SER A 5 -21.987 8.619 -6.910 1.00 0.00 C ATOM 42 OG SER A 5 -20.983 9.495 -7.395 1.00 0.00 O ATOM 0 H SER A 5 -24.680 9.198 -7.933 1.00 0.00 H new ATOM 0 HA SER A 5 -22.259 7.866 -8.905 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.593 9.133 -6.164 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.522 7.768 -6.412 1.00 0.00 H new ATOM 0 HG SER A 5 -21.160 9.707 -8.335 1.00 0.00 H new ATOM 48 N SER A 6 -23.049 5.712 -7.863 1.00 0.00 N ATOM 49 CA SER A 6 -23.669 4.444 -7.497 1.00 0.00 C ATOM 50 C SER A 6 -22.945 3.806 -6.315 1.00 0.00 C ATOM 51 O SER A 6 -21.753 4.032 -6.108 1.00 0.00 O ATOM 52 CB SER A 6 -23.664 3.487 -8.690 1.00 0.00 C ATOM 53 OG SER A 6 -24.188 2.220 -8.330 1.00 0.00 O ATOM 0 H SER A 6 -22.142 5.621 -8.321 1.00 0.00 H new ATOM 0 HA SER A 6 -24.700 4.643 -7.204 1.00 0.00 H new ATOM 0 HB2 SER A 6 -24.254 3.911 -9.502 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.646 3.371 -9.063 1.00 0.00 H new ATOM 0 HG SER A 6 -23.469 1.554 -8.339 1.00 0.00 H new ATOM 59 N GLY A 7 -23.675 3.008 -5.542 1.00 0.00 N ATOM 60 CA GLY A 7 -23.087 2.349 -4.391 1.00 0.00 C ATOM 61 C GLY A 7 -22.848 0.871 -4.628 1.00 0.00 C ATOM 62 O GLY A 7 -23.573 0.024 -4.104 1.00 0.00 O ATOM 0 H GLY A 7 -24.663 2.806 -5.693 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.141 2.832 -4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -23.744 2.474 -3.530 1.00 0.00 H new ATOM 66 N THR A 8 -21.828 0.558 -5.421 1.00 0.00 N ATOM 67 CA THR A 8 -21.496 -0.828 -5.729 1.00 0.00 C ATOM 68 C THR A 8 -20.318 -1.311 -4.891 1.00 0.00 C ATOM 69 O THR A 8 -19.195 -0.832 -5.047 1.00 0.00 O ATOM 70 CB THR A 8 -21.158 -1.006 -7.221 1.00 0.00 C ATOM 71 OG1 THR A 8 -22.196 -0.442 -8.030 1.00 0.00 O ATOM 72 CG2 THR A 8 -20.984 -2.478 -7.564 1.00 0.00 C ATOM 0 H THR A 8 -21.217 1.246 -5.862 1.00 0.00 H new ATOM 0 HA THR A 8 -22.376 -1.425 -5.490 1.00 0.00 H new ATOM 0 HB THR A 8 -20.220 -0.488 -7.422 1.00 0.00 H new ATOM 0 HG1 THR A 8 -21.972 -0.558 -8.977 1.00 0.00 H new ATOM 0 HG21 THR A 8 -20.746 -2.579 -8.623 1.00 0.00 H new ATOM 0 HG22 THR A 8 -20.173 -2.897 -6.968 1.00 0.00 H new ATOM 0 HG23 THR A 8 -21.908 -3.014 -7.347 1.00 0.00 H new ATOM 80 N GLY A 9 -20.581 -2.263 -4.001 1.00 0.00 N ATOM 81 CA GLY A 9 -19.532 -2.795 -3.152 1.00 0.00 C ATOM 82 C GLY A 9 -19.224 -4.249 -3.452 1.00 0.00 C ATOM 83 O GLY A 9 -19.343 -5.109 -2.580 1.00 0.00 O ATOM 0 H GLY A 9 -21.502 -2.675 -3.853 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.627 -2.201 -3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -19.830 -2.698 -2.108 1.00 0.00 H new ATOM 87 N LYS A 10 -18.830 -4.525 -4.690 1.00 0.00 N ATOM 88 CA LYS A 10 -18.504 -5.884 -5.105 1.00 0.00 C ATOM 89 C LYS A 10 -17.030 -6.190 -4.860 1.00 0.00 C ATOM 90 O LYS A 10 -16.690 -7.175 -4.204 1.00 0.00 O ATOM 91 CB LYS A 10 -18.838 -6.081 -6.585 1.00 0.00 C ATOM 92 CG LYS A 10 -20.327 -6.192 -6.864 1.00 0.00 C ATOM 93 CD LYS A 10 -20.817 -7.622 -6.719 1.00 0.00 C ATOM 94 CE LYS A 10 -22.244 -7.776 -7.221 1.00 0.00 C ATOM 95 NZ LYS A 10 -22.961 -8.881 -6.525 1.00 0.00 N ATOM 0 H LYS A 10 -18.729 -3.825 -5.425 1.00 0.00 H new ATOM 0 HA LYS A 10 -19.103 -6.572 -4.509 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -18.432 -5.245 -7.155 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -18.342 -6.983 -6.944 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -20.876 -5.547 -6.177 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -20.537 -5.835 -7.872 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -20.160 -8.291 -7.275 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -20.764 -7.921 -5.672 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -22.784 -6.841 -7.071 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -22.233 -7.969 -8.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -23.930 -8.954 -6.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -22.460 -9.777 -6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -22.994 -8.684 -5.504 1.00 0.00 H new ATOM 109 N LYS A 11 -16.158 -5.338 -5.389 1.00 0.00 N ATOM 110 CA LYS A 11 -14.720 -5.515 -5.226 1.00 0.00 C ATOM 111 C LYS A 11 -14.358 -5.699 -3.755 1.00 0.00 C ATOM 112 O LYS A 11 -14.958 -5.099 -2.864 1.00 0.00 O ATOM 113 CB LYS A 11 -13.969 -4.312 -5.800 1.00 0.00 C ATOM 114 CG LYS A 11 -13.959 -4.270 -7.319 1.00 0.00 C ATOM 115 CD LYS A 11 -13.285 -3.011 -7.837 1.00 0.00 C ATOM 116 CE LYS A 11 -14.197 -1.799 -7.715 1.00 0.00 C ATOM 117 NZ LYS A 11 -13.841 -0.736 -8.695 1.00 0.00 N ATOM 0 H LYS A 11 -16.422 -4.518 -5.935 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.426 -6.413 -5.770 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.424 -3.396 -5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.941 -4.330 -5.438 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.439 -5.147 -7.705 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.982 -4.316 -7.692 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.366 -2.833 -7.279 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.002 -3.151 -8.880 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.231 -2.106 -7.872 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.133 -1.397 -6.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.017 0.198 -8.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.835 -0.818 -8.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.422 -0.844 -9.551 1.00 0.00 H new ATOM 131 N PRO A 12 -13.352 -6.547 -3.495 1.00 0.00 N ATOM 132 CA PRO A 12 -12.886 -6.827 -2.133 1.00 0.00 C ATOM 133 C PRO A 12 -12.172 -5.633 -1.507 1.00 0.00 C ATOM 134 O PRO A 12 -12.490 -5.224 -0.390 1.00 0.00 O ATOM 135 CB PRO A 12 -11.911 -7.992 -2.325 1.00 0.00 C ATOM 136 CG PRO A 12 -11.435 -7.860 -3.730 1.00 0.00 C ATOM 137 CD PRO A 12 -12.591 -7.296 -4.508 1.00 0.00 C ATOM 0 HA PRO A 12 -13.712 -7.050 -1.457 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.082 -7.935 -1.619 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.403 -8.951 -2.162 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.568 -7.202 -3.788 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.129 -8.826 -4.131 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.253 -6.648 -5.317 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.193 -8.084 -4.961 1.00 0.00 H new ATOM 145 N TYR A 13 -11.208 -5.079 -2.233 1.00 0.00 N ATOM 146 CA TYR A 13 -10.448 -3.933 -1.748 1.00 0.00 C ATOM 147 C TYR A 13 -9.850 -3.145 -2.909 1.00 0.00 C ATOM 148 O TYR A 13 -9.131 -3.694 -3.744 1.00 0.00 O ATOM 149 CB TYR A 13 -9.337 -4.394 -0.804 1.00 0.00 C ATOM 150 CG TYR A 13 -9.802 -5.382 0.242 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.486 -4.956 1.373 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.555 -6.742 0.099 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.912 -5.855 2.332 1.00 0.00 C ATOM 154 CE2 TYR A 13 -9.979 -7.649 1.052 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.657 -7.200 2.167 1.00 0.00 C ATOM 156 OH TYR A 13 -11.079 -8.099 3.119 1.00 0.00 O ATOM 0 H TYR A 13 -10.934 -5.405 -3.160 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.131 -3.281 -1.204 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.538 -4.848 -1.391 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.911 -3.523 -0.305 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.689 -3.903 1.505 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.023 -7.096 -0.771 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.442 -5.506 3.206 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.781 -8.703 0.925 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.821 -9.005 2.850 1.00 0.00 H new ATOM 166 N LYS A 14 -10.153 -1.852 -2.955 1.00 0.00 N ATOM 167 CA LYS A 14 -9.645 -0.984 -4.011 1.00 0.00 C ATOM 168 C LYS A 14 -8.936 0.232 -3.423 1.00 0.00 C ATOM 169 O LYS A 14 -9.332 0.749 -2.378 1.00 0.00 O ATOM 170 CB LYS A 14 -10.790 -0.529 -4.920 1.00 0.00 C ATOM 171 CG LYS A 14 -10.330 0.294 -6.111 1.00 0.00 C ATOM 172 CD LYS A 14 -11.477 1.086 -6.717 1.00 0.00 C ATOM 173 CE LYS A 14 -10.985 2.049 -7.786 1.00 0.00 C ATOM 174 NZ LYS A 14 -10.755 1.362 -9.088 1.00 0.00 N ATOM 0 H LYS A 14 -10.748 -1.382 -2.273 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.925 -1.553 -4.599 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.327 -1.406 -5.281 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.497 0.059 -4.334 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.540 0.977 -5.799 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.902 -0.365 -6.867 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.205 0.400 -7.151 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.991 1.642 -5.933 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.716 2.847 -7.920 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.059 2.518 -7.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.420 2.052 -9.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.039 0.617 -8.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.645 0.936 -9.418 1.00 0.00 H new ATOM 188 N CYS A 15 -7.886 0.684 -4.101 1.00 0.00 N ATOM 189 CA CYS A 15 -7.122 1.839 -3.646 1.00 0.00 C ATOM 190 C CYS A 15 -7.746 3.137 -4.150 1.00 0.00 C ATOM 191 O CYS A 15 -7.794 3.389 -5.353 1.00 0.00 O ATOM 192 CB CYS A 15 -5.672 1.738 -4.126 1.00 0.00 C ATOM 193 SG CYS A 15 -4.488 2.689 -3.119 1.00 0.00 S ATOM 0 H CYS A 15 -7.545 0.268 -4.968 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.138 1.848 -2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.373 0.690 -4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.617 2.086 -5.158 1.00 0.00 H new ATOM 198 N ASN A 16 -8.225 3.957 -3.219 1.00 0.00 N ATOM 199 CA ASN A 16 -8.847 5.229 -3.568 1.00 0.00 C ATOM 200 C ASN A 16 -7.791 6.276 -3.908 1.00 0.00 C ATOM 201 O ASN A 16 -8.110 7.442 -4.138 1.00 0.00 O ATOM 202 CB ASN A 16 -9.721 5.726 -2.415 1.00 0.00 C ATOM 203 CG ASN A 16 -11.009 4.936 -2.284 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.108 4.020 -1.469 1.00 0.00 O ATOM 205 ND2 ASN A 16 -12.004 5.290 -3.090 1.00 0.00 N ATOM 0 H ASN A 16 -8.194 3.763 -2.218 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.472 5.070 -4.447 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.160 5.659 -1.483 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.958 6.779 -2.570 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.895 4.795 -3.048 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.877 6.056 -3.751 1.00 0.00 H new ATOM 212 N GLU A 17 -6.532 5.850 -3.939 1.00 0.00 N ATOM 213 CA GLU A 17 -5.429 6.752 -4.251 1.00 0.00 C ATOM 214 C GLU A 17 -5.047 6.655 -5.725 1.00 0.00 C ATOM 215 O GLU A 17 -4.902 7.669 -6.409 1.00 0.00 O ATOM 216 CB GLU A 17 -4.215 6.430 -3.377 1.00 0.00 C ATOM 217 CG GLU A 17 -4.466 6.624 -1.891 1.00 0.00 C ATOM 218 CD GLU A 17 -4.184 8.041 -1.431 1.00 0.00 C ATOM 219 OE1 GLU A 17 -4.266 8.964 -2.270 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.880 8.228 -0.235 1.00 0.00 O ATOM 0 H GLU A 17 -6.251 4.888 -3.752 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.757 7.771 -4.044 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.914 5.398 -3.554 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.381 7.062 -3.682 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.502 6.373 -1.666 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.840 5.932 -1.327 1.00 0.00 H new ATOM 227 N CYS A 18 -4.886 5.428 -6.209 1.00 0.00 N ATOM 228 CA CYS A 18 -4.520 5.197 -7.601 1.00 0.00 C ATOM 229 C CYS A 18 -5.623 4.439 -8.335 1.00 0.00 C ATOM 230 O CYS A 18 -5.982 4.779 -9.461 1.00 0.00 O ATOM 231 CB CYS A 18 -3.208 4.414 -7.683 1.00 0.00 C ATOM 232 SG CYS A 18 -3.266 2.779 -6.882 1.00 0.00 S ATOM 0 H CYS A 18 -5.003 4.578 -5.657 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.387 6.167 -8.081 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.940 4.284 -8.732 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.416 5.004 -7.223 1.00 0.00 H new ATOM 237 N GLY A 19 -6.158 3.408 -7.686 1.00 0.00 N ATOM 238 CA GLY A 19 -7.214 2.618 -8.291 1.00 0.00 C ATOM 239 C GLY A 19 -6.791 1.186 -8.549 1.00 0.00 C ATOM 240 O GLY A 19 -7.082 0.626 -9.607 1.00 0.00 O ATOM 0 H GLY A 19 -5.879 3.107 -6.753 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.087 2.624 -7.639 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.516 3.080 -9.231 1.00 0.00 H new ATOM 244 N LYS A 20 -6.101 0.591 -7.582 1.00 0.00 N ATOM 245 CA LYS A 20 -5.636 -0.785 -7.709 1.00 0.00 C ATOM 246 C LYS A 20 -6.400 -1.707 -6.764 1.00 0.00 C ATOM 247 O LYS A 20 -6.499 -1.440 -5.566 1.00 0.00 O ATOM 248 CB LYS A 20 -4.136 -0.868 -7.418 1.00 0.00 C ATOM 249 CG LYS A 20 -3.266 -0.684 -8.649 1.00 0.00 C ATOM 250 CD LYS A 20 -1.867 -0.223 -8.280 1.00 0.00 C ATOM 251 CE LYS A 20 -0.933 -0.255 -9.480 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.040 0.984 -10.300 1.00 0.00 N ATOM 0 H LYS A 20 -5.851 1.041 -6.701 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.819 -1.111 -8.733 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.875 -0.108 -6.682 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.915 -1.836 -6.969 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.207 -1.624 -9.198 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.726 0.046 -9.315 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.911 0.790 -7.879 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.469 -0.861 -7.491 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.095 -0.376 -9.137 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.167 -1.121 -10.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.388 0.923 -11.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.014 1.087 -10.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.792 1.809 -9.717 1.00 0.00 H new ATOM 266 N VAL A 21 -6.937 -2.794 -7.309 1.00 0.00 N ATOM 267 CA VAL A 21 -7.689 -3.757 -6.513 1.00 0.00 C ATOM 268 C VAL A 21 -6.815 -4.939 -6.110 1.00 0.00 C ATOM 269 O VAL A 21 -5.896 -5.322 -6.835 1.00 0.00 O ATOM 270 CB VAL A 21 -8.918 -4.279 -7.279 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.698 -5.269 -6.427 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.805 -3.123 -7.715 1.00 0.00 C ATOM 0 H VAL A 21 -6.865 -3.030 -8.299 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.023 -3.235 -5.617 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.573 -4.799 -8.173 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.563 -5.627 -6.985 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.057 -6.113 -6.171 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.034 -4.778 -5.514 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.669 -3.511 -8.255 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.143 -2.573 -6.837 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.240 -2.456 -8.366 1.00 0.00 H new ATOM 282 N PHE A 22 -7.106 -5.514 -4.948 1.00 0.00 N ATOM 283 CA PHE A 22 -6.347 -6.653 -4.447 1.00 0.00 C ATOM 284 C PHE A 22 -7.264 -7.657 -3.755 1.00 0.00 C ATOM 285 O PHE A 22 -7.837 -7.371 -2.703 1.00 0.00 O ATOM 286 CB PHE A 22 -5.262 -6.183 -3.475 1.00 0.00 C ATOM 287 CG PHE A 22 -4.475 -5.007 -3.980 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.988 -3.723 -3.892 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.221 -5.186 -4.541 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.266 -2.640 -4.356 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.493 -4.107 -5.007 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.017 -2.832 -4.913 1.00 0.00 C ATOM 0 H PHE A 22 -7.863 -5.209 -4.335 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.875 -7.145 -5.298 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.726 -5.919 -2.525 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.579 -7.009 -3.277 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.964 -3.567 -3.456 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.807 -6.181 -4.615 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.678 -1.644 -4.283 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.517 -4.260 -5.443 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.451 -1.987 -5.275 1.00 0.00 H new ATOM 302 N THR A 23 -7.399 -8.837 -4.353 1.00 0.00 N ATOM 303 CA THR A 23 -8.248 -9.883 -3.797 1.00 0.00 C ATOM 304 C THR A 23 -8.206 -9.873 -2.274 1.00 0.00 C ATOM 305 O THR A 23 -9.235 -10.015 -1.615 1.00 0.00 O ATOM 306 CB THR A 23 -7.826 -11.276 -4.302 1.00 0.00 C ATOM 307 OG1 THR A 23 -7.758 -11.278 -5.733 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.807 -12.341 -3.835 1.00 0.00 C ATOM 0 H THR A 23 -6.931 -9.092 -5.223 1.00 0.00 H new ATOM 0 HA THR A 23 -9.265 -9.676 -4.131 1.00 0.00 H new ATOM 0 HB THR A 23 -6.843 -11.505 -3.891 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.487 -12.166 -6.046 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.488 -13.316 -4.204 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.836 -12.357 -2.745 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.801 -12.114 -4.221 1.00 0.00 H new ATOM 316 N GLN A 24 -7.009 -9.704 -1.721 1.00 0.00 N ATOM 317 CA GLN A 24 -6.834 -9.676 -0.273 1.00 0.00 C ATOM 318 C GLN A 24 -6.456 -8.277 0.202 1.00 0.00 C ATOM 319 O GLN A 24 -5.706 -7.566 -0.465 1.00 0.00 O ATOM 320 CB GLN A 24 -5.760 -10.679 0.151 1.00 0.00 C ATOM 321 CG GLN A 24 -6.223 -12.126 0.096 1.00 0.00 C ATOM 322 CD GLN A 24 -6.897 -12.573 1.378 1.00 0.00 C ATOM 323 OE1 GLN A 24 -6.273 -12.614 2.439 1.00 0.00 O ATOM 324 NE2 GLN A 24 -8.178 -12.911 1.288 1.00 0.00 N ATOM 0 H GLN A 24 -6.147 -9.585 -2.253 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.782 -9.953 0.188 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.889 -10.560 -0.494 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.439 -10.447 1.167 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.916 -12.250 -0.736 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.366 -12.770 -0.103 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.656 -12.862 0.388 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.684 -13.219 2.118 1.00 0.00 H new ATOM 333 N ASN A 25 -6.982 -7.889 1.360 1.00 0.00 N ATOM 334 CA ASN A 25 -6.700 -6.574 1.924 1.00 0.00 C ATOM 335 C ASN A 25 -5.207 -6.402 2.184 1.00 0.00 C ATOM 336 O ASN A 25 -4.611 -5.396 1.798 1.00 0.00 O ATOM 337 CB ASN A 25 -7.481 -6.377 3.225 1.00 0.00 C ATOM 338 CG ASN A 25 -7.105 -7.394 4.285 1.00 0.00 C ATOM 339 OD1 ASN A 25 -7.296 -8.596 4.104 1.00 0.00 O ATOM 340 ND2 ASN A 25 -6.567 -6.914 5.401 1.00 0.00 N ATOM 0 H ASN A 25 -7.605 -8.466 1.925 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.014 -5.821 1.201 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.297 -5.373 3.607 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.549 -6.449 3.019 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.294 -7.550 6.150 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.427 -5.909 5.508 1.00 0.00 H new ATOM 347 N SER A 26 -4.608 -7.391 2.840 1.00 0.00 N ATOM 348 CA SER A 26 -3.184 -7.348 3.154 1.00 0.00 C ATOM 349 C SER A 26 -2.379 -6.844 1.960 1.00 0.00 C ATOM 350 O SER A 26 -1.462 -6.037 2.111 1.00 0.00 O ATOM 351 CB SER A 26 -2.690 -8.735 3.568 1.00 0.00 C ATOM 352 OG SER A 26 -3.154 -9.730 2.673 1.00 0.00 O ATOM 0 H SER A 26 -5.086 -8.232 3.164 1.00 0.00 H new ATOM 0 HA SER A 26 -3.041 -6.656 3.984 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.600 -8.744 3.593 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.034 -8.961 4.577 1.00 0.00 H new ATOM 0 HG SER A 26 -2.823 -10.607 2.959 1.00 0.00 H new ATOM 358 N HIS A 27 -2.730 -7.327 0.772 1.00 0.00 N ATOM 359 CA HIS A 27 -2.041 -6.926 -0.450 1.00 0.00 C ATOM 360 C HIS A 27 -2.150 -5.419 -0.665 1.00 0.00 C ATOM 361 O HIS A 27 -1.191 -4.771 -1.088 1.00 0.00 O ATOM 362 CB HIS A 27 -2.621 -7.668 -1.654 1.00 0.00 C ATOM 363 CG HIS A 27 -1.936 -8.968 -1.943 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.675 -9.414 -3.222 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.456 -9.920 -1.109 1.00 0.00 C ATOM 366 CE1 HIS A 27 -1.066 -10.584 -3.162 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.920 -10.914 -1.891 1.00 0.00 N ATOM 0 H HIS A 27 -3.487 -7.996 0.630 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.987 -7.185 -0.346 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.680 -7.856 -1.479 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.552 -7.027 -2.533 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.488 -9.901 -0.030 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.742 -11.172 -4.008 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.481 -11.768 -1.547 1.00 0.00 H new ATOM 375 N LEU A 28 -3.323 -4.868 -0.373 1.00 0.00 N ATOM 376 CA LEU A 28 -3.557 -3.437 -0.536 1.00 0.00 C ATOM 377 C LEU A 28 -2.849 -2.642 0.556 1.00 0.00 C ATOM 378 O LEU A 28 -2.013 -1.785 0.271 1.00 0.00 O ATOM 379 CB LEU A 28 -5.057 -3.140 -0.507 1.00 0.00 C ATOM 380 CG LEU A 28 -5.448 -1.662 -0.479 1.00 0.00 C ATOM 381 CD1 LEU A 28 -4.951 -0.954 -1.730 1.00 0.00 C ATOM 382 CD2 LEU A 28 -6.956 -1.511 -0.342 1.00 0.00 C ATOM 0 H LEU A 28 -4.126 -5.390 -0.022 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.151 -3.135 -1.501 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.515 -3.600 -1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.486 -3.625 0.369 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.977 -1.198 0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.239 0.097 -1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.865 -1.031 -1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.393 -1.419 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.216 -0.452 -0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.448 -1.991 -1.188 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.286 -1.981 0.584 1.00 0.00 H new ATOM 394 N ALA A 29 -3.188 -2.933 1.808 1.00 0.00 N ATOM 395 CA ALA A 29 -2.581 -2.249 2.943 1.00 0.00 C ATOM 396 C ALA A 29 -1.092 -2.017 2.712 1.00 0.00 C ATOM 397 O ALA A 29 -0.577 -0.928 2.967 1.00 0.00 O ATOM 398 CB ALA A 29 -2.802 -3.047 4.220 1.00 0.00 C ATOM 0 H ALA A 29 -3.880 -3.638 2.062 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.061 -1.276 3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.343 -2.524 5.060 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.871 -3.156 4.401 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.350 -4.033 4.116 1.00 0.00 H new ATOM 404 N ARG A 30 -0.405 -3.047 2.230 1.00 0.00 N ATOM 405 CA ARG A 30 1.026 -2.955 1.967 1.00 0.00 C ATOM 406 C ARG A 30 1.301 -2.057 0.765 1.00 0.00 C ATOM 407 O ARG A 30 2.301 -1.338 0.730 1.00 0.00 O ATOM 408 CB ARG A 30 1.611 -4.347 1.721 1.00 0.00 C ATOM 409 CG ARG A 30 1.087 -5.015 0.460 1.00 0.00 C ATOM 410 CD ARG A 30 1.921 -6.230 0.085 1.00 0.00 C ATOM 411 NE ARG A 30 3.039 -5.878 -0.787 1.00 0.00 N ATOM 412 CZ ARG A 30 4.116 -6.640 -0.944 1.00 0.00 C ATOM 413 NH1 ARG A 30 4.220 -7.789 -0.292 1.00 0.00 N ATOM 414 NH2 ARG A 30 5.091 -6.252 -1.755 1.00 0.00 N ATOM 0 H ARG A 30 -0.816 -3.955 2.014 1.00 0.00 H new ATOM 0 HA ARG A 30 1.504 -2.517 2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.696 -4.269 1.656 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.387 -4.982 2.578 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.050 -5.316 0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.095 -4.299 -0.362 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.302 -6.702 0.991 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.289 -6.964 -0.415 1.00 0.00 H new ATOM 0 HE ARG A 30 2.990 -5.000 -1.303 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.472 -8.091 0.332 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.048 -8.372 -0.415 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.014 -5.368 -2.258 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.918 -6.837 -1.875 1.00 0.00 H new ATOM 428 N HIS A 31 0.409 -2.103 -0.219 1.00 0.00 N ATOM 429 CA HIS A 31 0.556 -1.293 -1.423 1.00 0.00 C ATOM 430 C HIS A 31 0.380 0.189 -1.106 1.00 0.00 C ATOM 431 O HIS A 31 1.233 1.011 -1.442 1.00 0.00 O ATOM 432 CB HIS A 31 -0.461 -1.724 -2.481 1.00 0.00 C ATOM 433 CG HIS A 31 -0.894 -0.611 -3.385 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.224 -0.279 -4.543 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.937 0.247 -3.296 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.835 0.736 -5.127 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.878 1.074 -4.390 1.00 0.00 N ATOM 0 H HIS A 31 -0.423 -2.693 -0.206 1.00 0.00 H new ATOM 0 HA HIS A 31 1.562 -1.446 -1.813 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.029 -2.523 -3.084 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.338 -2.138 -1.983 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.613 -0.744 -4.894 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.678 0.276 -2.511 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.533 1.209 -6.050 1.00 0.00 H new ATOM 445 N ARG A 32 -0.732 0.523 -0.458 1.00 0.00 N ATOM 446 CA ARG A 32 -1.020 1.906 -0.097 1.00 0.00 C ATOM 447 C ARG A 32 0.250 2.628 0.344 1.00 0.00 C ATOM 448 O ARG A 32 0.352 3.849 0.233 1.00 0.00 O ATOM 449 CB ARG A 32 -2.063 1.957 1.020 1.00 0.00 C ATOM 450 CG ARG A 32 -3.423 1.415 0.609 1.00 0.00 C ATOM 451 CD ARG A 32 -4.305 1.149 1.819 1.00 0.00 C ATOM 452 NE ARG A 32 -5.722 1.319 1.511 1.00 0.00 N ATOM 453 CZ ARG A 32 -6.663 1.465 2.437 1.00 0.00 C ATOM 454 NH1 ARG A 32 -6.339 1.462 3.722 1.00 0.00 N ATOM 455 NH2 ARG A 32 -7.932 1.616 2.078 1.00 0.00 N ATOM 0 H ARG A 32 -1.448 -0.145 -0.173 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.417 2.410 -0.978 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.697 1.387 1.874 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.178 2.989 1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.916 2.128 -0.052 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.292 0.493 0.043 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.131 0.135 2.178 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.026 1.825 2.627 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.005 1.326 0.531 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.365 1.347 4.002 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.064 1.574 4.431 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.185 1.620 1.090 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.654 1.728 2.790 1.00 0.00 H new ATOM 469 N GLY A 33 1.216 1.864 0.845 1.00 0.00 N ATOM 470 CA GLY A 33 2.465 2.449 1.297 1.00 0.00 C ATOM 471 C GLY A 33 3.150 3.260 0.214 1.00 0.00 C ATOM 472 O GLY A 33 3.626 4.367 0.467 1.00 0.00 O ATOM 0 H GLY A 33 1.156 0.851 0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.273 3.088 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.134 1.656 1.631 1.00 0.00 H new ATOM 476 N ILE A 34 3.201 2.708 -0.993 1.00 0.00 N ATOM 477 CA ILE A 34 3.833 3.387 -2.117 1.00 0.00 C ATOM 478 C ILE A 34 3.362 4.834 -2.221 1.00 0.00 C ATOM 479 O ILE A 34 4.026 5.672 -2.831 1.00 0.00 O ATOM 480 CB ILE A 34 3.541 2.668 -3.447 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.061 2.802 -3.810 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.938 1.202 -3.354 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.803 2.817 -5.301 1.00 0.00 C ATOM 0 H ILE A 34 2.812 1.792 -1.218 1.00 0.00 H new ATOM 0 HA ILE A 34 4.907 3.369 -1.932 1.00 0.00 H new ATOM 0 HB ILE A 34 4.133 3.136 -4.234 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.509 1.975 -3.362 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.670 3.720 -3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.726 0.707 -4.302 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.003 1.127 -3.136 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.370 0.721 -2.558 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.733 2.914 -5.484 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.327 3.660 -5.752 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.163 1.888 -5.742 1.00 0.00 H new ATOM 495 N HIS A 35 2.212 5.120 -1.619 1.00 0.00 N ATOM 496 CA HIS A 35 1.652 6.467 -1.641 1.00 0.00 C ATOM 497 C HIS A 35 2.206 7.305 -0.493 1.00 0.00 C ATOM 498 O HIS A 35 2.822 8.349 -0.712 1.00 0.00 O ATOM 499 CB HIS A 35 0.126 6.409 -1.555 1.00 0.00 C ATOM 500 CG HIS A 35 -0.515 5.742 -2.733 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.235 6.087 -4.038 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.427 4.744 -2.797 1.00 0.00 C ATOM 503 CE1 HIS A 35 -0.947 5.331 -4.854 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.679 4.507 -4.125 1.00 0.00 N ATOM 0 H HIS A 35 1.650 4.438 -1.110 1.00 0.00 H new ATOM 0 HA HIS A 35 1.938 6.937 -2.582 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.159 5.877 -0.647 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.264 7.423 -1.466 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.420 6.813 -4.328 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.873 4.230 -1.959 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.933 5.378 -5.933 1.00 0.00 H new ATOM 512 N THR A 36 1.984 6.841 0.733 1.00 0.00 N ATOM 513 CA THR A 36 2.459 7.548 1.916 1.00 0.00 C ATOM 514 C THR A 36 3.936 7.902 1.788 1.00 0.00 C ATOM 515 O THR A 36 4.592 7.530 0.816 1.00 0.00 O ATOM 516 CB THR A 36 2.252 6.711 3.192 1.00 0.00 C ATOM 517 OG1 THR A 36 2.742 5.380 2.990 1.00 0.00 O ATOM 518 CG2 THR A 36 0.781 6.662 3.575 1.00 0.00 C ATOM 0 H THR A 36 1.478 5.978 0.932 1.00 0.00 H new ATOM 0 HA THR A 36 1.874 8.464 1.993 1.00 0.00 H new ATOM 0 HB THR A 36 2.807 7.183 4.003 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.087 5.294 2.077 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.660 6.065 4.479 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.418 7.674 3.757 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.209 6.212 2.764 1.00 0.00 H new ATOM 526 N GLY A 37 4.455 8.624 2.777 1.00 0.00 N ATOM 527 CA GLY A 37 5.852 9.015 2.756 1.00 0.00 C ATOM 528 C GLY A 37 6.063 10.375 2.121 1.00 0.00 C ATOM 529 O GLY A 37 6.481 10.470 0.967 1.00 0.00 O ATOM 0 H GLY A 37 3.932 8.945 3.592 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.238 9.030 3.775 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.427 8.268 2.208 1.00 0.00 H new ATOM 533 N GLU A 38 5.772 11.431 2.875 1.00 0.00 N ATOM 534 CA GLU A 38 5.930 12.792 2.376 1.00 0.00 C ATOM 535 C GLU A 38 7.406 13.167 2.278 1.00 0.00 C ATOM 536 O GLU A 38 8.079 13.361 3.291 1.00 0.00 O ATOM 537 CB GLU A 38 5.202 13.781 3.289 1.00 0.00 C ATOM 538 CG GLU A 38 5.359 15.231 2.863 1.00 0.00 C ATOM 539 CD GLU A 38 4.240 16.115 3.380 1.00 0.00 C ATOM 540 OE1 GLU A 38 3.763 15.871 4.508 1.00 0.00 O ATOM 541 OE2 GLU A 38 3.842 17.051 2.655 1.00 0.00 O ATOM 0 H GLU A 38 5.426 11.370 3.833 1.00 0.00 H new ATOM 0 HA GLU A 38 5.493 12.839 1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.141 13.530 3.310 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.577 13.667 4.306 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.314 15.611 3.225 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.387 15.285 1.775 1.00 0.00 H new ATOM 548 N LYS A 39 7.904 13.267 1.050 1.00 0.00 N ATOM 549 CA LYS A 39 9.300 13.619 0.816 1.00 0.00 C ATOM 550 C LYS A 39 9.734 14.759 1.731 1.00 0.00 C ATOM 551 O LYS A 39 8.965 15.671 2.034 1.00 0.00 O ATOM 552 CB LYS A 39 9.509 14.017 -0.647 1.00 0.00 C ATOM 553 CG LYS A 39 9.151 12.919 -1.633 1.00 0.00 C ATOM 554 CD LYS A 39 8.675 13.492 -2.957 1.00 0.00 C ATOM 555 CE LYS A 39 7.883 12.468 -3.755 1.00 0.00 C ATOM 556 NZ LYS A 39 6.527 12.245 -3.181 1.00 0.00 N ATOM 0 H LYS A 39 7.361 13.109 0.201 1.00 0.00 H new ATOM 0 HA LYS A 39 9.911 12.745 1.039 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.907 14.899 -0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.552 14.299 -0.793 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.020 12.283 -1.802 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.371 12.287 -1.208 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.055 14.370 -2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.534 13.825 -3.540 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.789 12.806 -4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.428 11.524 -3.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.933 11.748 -3.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.606 11.670 -2.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.094 13.161 -2.948 1.00 0.00 H new ATOM 570 N PRO A 40 10.996 14.710 2.182 1.00 0.00 N ATOM 571 CA PRO A 40 11.562 15.732 3.067 1.00 0.00 C ATOM 572 C PRO A 40 11.764 17.067 2.357 1.00 0.00 C ATOM 573 O PRO A 40 11.601 18.130 2.956 1.00 0.00 O ATOM 574 CB PRO A 40 12.910 15.137 3.481 1.00 0.00 C ATOM 575 CG PRO A 40 13.269 14.207 2.374 1.00 0.00 C ATOM 576 CD PRO A 40 11.969 13.652 1.861 1.00 0.00 C ATOM 0 HA PRO A 40 10.903 15.954 3.906 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.664 15.914 3.606 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.835 14.610 4.432 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.809 14.730 1.584 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.920 13.409 2.731 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.011 13.456 0.790 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.714 12.711 2.348 1.00 0.00 H new ATOM 584 N SER A 41 12.119 17.003 1.078 1.00 0.00 N ATOM 585 CA SER A 41 12.346 18.207 0.287 1.00 0.00 C ATOM 586 C SER A 41 11.419 18.245 -0.923 1.00 0.00 C ATOM 587 O SER A 41 11.727 17.683 -1.974 1.00 0.00 O ATOM 588 CB SER A 41 13.805 18.274 -0.171 1.00 0.00 C ATOM 589 OG SER A 41 14.173 17.098 -0.871 1.00 0.00 O ATOM 0 H SER A 41 12.256 16.131 0.567 1.00 0.00 H new ATOM 0 HA SER A 41 12.130 19.071 0.915 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.949 19.143 -0.813 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.456 18.405 0.694 1.00 0.00 H new ATOM 0 HG SER A 41 13.467 16.862 -1.509 1.00 0.00 H new ATOM 595 N GLY A 42 10.279 18.913 -0.767 1.00 0.00 N ATOM 596 CA GLY A 42 9.323 19.012 -1.855 1.00 0.00 C ATOM 597 C GLY A 42 8.871 20.438 -2.100 1.00 0.00 C ATOM 598 O GLY A 42 9.435 21.158 -2.925 1.00 0.00 O ATOM 0 H GLY A 42 10.001 19.387 0.092 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.771 18.614 -2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.455 18.392 -1.630 1.00 0.00 H new ATOM 602 N PRO A 43 7.829 20.866 -1.373 1.00 0.00 N ATOM 603 CA PRO A 43 7.277 22.218 -1.499 1.00 0.00 C ATOM 604 C PRO A 43 8.221 23.283 -0.951 1.00 0.00 C ATOM 605 O PRO A 43 8.421 23.386 0.259 1.00 0.00 O ATOM 606 CB PRO A 43 5.996 22.159 -0.662 1.00 0.00 C ATOM 607 CG PRO A 43 6.241 21.073 0.328 1.00 0.00 C ATOM 608 CD PRO A 43 7.108 20.063 -0.371 1.00 0.00 C ATOM 0 HA PRO A 43 7.110 22.494 -2.540 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.803 23.110 -0.166 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.127 21.940 -1.283 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.735 21.461 1.219 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.303 20.623 0.654 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.794 19.575 0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.513 19.278 -0.838 1.00 0.00 H new ATOM 616 N SER A 44 8.800 24.073 -1.850 1.00 0.00 N ATOM 617 CA SER A 44 9.726 25.129 -1.456 1.00 0.00 C ATOM 618 C SER A 44 9.020 26.480 -1.403 1.00 0.00 C ATOM 619 O SER A 44 7.857 26.600 -1.788 1.00 0.00 O ATOM 620 CB SER A 44 10.903 25.193 -2.432 1.00 0.00 C ATOM 621 OG SER A 44 11.624 23.974 -2.443 1.00 0.00 O ATOM 0 H SER A 44 8.644 24.002 -2.856 1.00 0.00 H new ATOM 0 HA SER A 44 10.101 24.897 -0.459 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.536 25.411 -3.435 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.568 26.010 -2.151 1.00 0.00 H new ATOM 0 HG SER A 44 12.369 24.041 -3.076 1.00 0.00 H new ATOM 627 N SER A 45 9.732 27.494 -0.923 1.00 0.00 N ATOM 628 CA SER A 45 9.173 28.837 -0.816 1.00 0.00 C ATOM 629 C SER A 45 10.148 29.876 -1.361 1.00 0.00 C ATOM 630 O SER A 45 11.118 30.242 -0.698 1.00 0.00 O ATOM 631 CB SER A 45 8.833 29.155 0.642 1.00 0.00 C ATOM 632 OG SER A 45 7.526 28.715 0.968 1.00 0.00 O ATOM 0 H SER A 45 10.697 27.412 -0.602 1.00 0.00 H new ATOM 0 HA SER A 45 8.261 28.873 -1.411 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.557 28.675 1.301 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.911 30.229 0.811 1.00 0.00 H new ATOM 0 HG SER A 45 7.333 28.928 1.905 1.00 0.00 H new ATOM 638 N GLY A 46 9.881 30.349 -2.575 1.00 0.00 N ATOM 639 CA GLY A 46 10.743 31.341 -3.190 1.00 0.00 C ATOM 640 C GLY A 46 9.961 32.428 -3.900 1.00 0.00 C ATOM 641 O GLY A 46 9.542 32.220 -5.037 1.00 0.00 O ATOM 0 H GLY A 46 9.084 30.063 -3.143 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.375 31.793 -2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.406 30.850 -3.903 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 -2.678 2.934 -4.626 1.00 0.00 ZN