USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 318 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 Single : A 1 GLY N :NH3+ 141:sc= 0.0438 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 2:sc= 0.298 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 49:sc= 0.349 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0121 K(o=-0.012,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.204 K(o=-0.2,f=-9.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.41) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 58:sc= 0.423 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 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 -22.065 -24.346 -11.214 1.00 0.00 N ATOM 2 CA GLY A 1 -22.727 -23.833 -10.029 1.00 0.00 C ATOM 3 C GLY A 1 -22.386 -24.628 -8.784 1.00 0.00 C ATOM 4 O GLY A 1 -22.061 -25.813 -8.866 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.716 -24.298 -12.024 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.220 -23.774 -11.415 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.784 -25.335 -11.054 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.443 -22.791 -9.880 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.806 -23.850 -10.183 1.00 0.00 H new ATOM 8 N SER A 2 -22.460 -23.976 -7.628 1.00 0.00 N ATOM 9 CA SER A 2 -22.151 -24.629 -6.361 1.00 0.00 C ATOM 10 C SER A 2 -23.418 -24.840 -5.537 1.00 0.00 C ATOM 11 O SER A 2 -23.425 -24.627 -4.324 1.00 0.00 O ATOM 12 CB SER A 2 -21.144 -23.795 -5.566 1.00 0.00 C ATOM 13 OG SER A 2 -19.910 -23.693 -6.255 1.00 0.00 O ATOM 0 H SER A 2 -22.731 -22.996 -7.543 1.00 0.00 H new ATOM 0 HA SER A 2 -21.713 -25.603 -6.579 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.550 -22.799 -5.391 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.982 -24.249 -4.589 1.00 0.00 H new ATOM 0 HG SER A 2 -19.284 -23.154 -5.727 1.00 0.00 H new ATOM 19 N SER A 3 -24.487 -25.261 -6.204 1.00 0.00 N ATOM 20 CA SER A 3 -25.761 -25.498 -5.535 1.00 0.00 C ATOM 21 C SER A 3 -26.026 -24.430 -4.478 1.00 0.00 C ATOM 22 O SER A 3 -26.487 -24.731 -3.378 1.00 0.00 O ATOM 23 CB SER A 3 -25.772 -26.885 -4.890 1.00 0.00 C ATOM 24 OG SER A 3 -24.770 -26.992 -3.894 1.00 0.00 O ATOM 0 H SER A 3 -24.497 -25.445 -7.207 1.00 0.00 H new ATOM 0 HA SER A 3 -26.552 -25.447 -6.283 1.00 0.00 H new ATOM 0 HB2 SER A 3 -26.750 -27.076 -4.448 1.00 0.00 H new ATOM 0 HB3 SER A 3 -25.613 -27.646 -5.654 1.00 0.00 H new ATOM 0 HG SER A 3 -24.295 -26.139 -3.815 1.00 0.00 H new ATOM 30 N GLY A 4 -25.731 -23.180 -4.821 1.00 0.00 N ATOM 31 CA GLY A 4 -25.943 -22.086 -3.891 1.00 0.00 C ATOM 32 C GLY A 4 -24.920 -20.980 -4.054 1.00 0.00 C ATOM 33 O GLY A 4 -24.809 -20.380 -5.124 1.00 0.00 O ATOM 0 H GLY A 4 -25.349 -22.905 -5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -26.942 -21.677 -4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.902 -22.467 -2.871 1.00 0.00 H new ATOM 37 N SER A 5 -24.171 -20.706 -2.991 1.00 0.00 N ATOM 38 CA SER A 5 -23.156 -19.660 -3.019 1.00 0.00 C ATOM 39 C SER A 5 -23.785 -18.300 -3.303 1.00 0.00 C ATOM 40 O SER A 5 -23.249 -17.505 -4.076 1.00 0.00 O ATOM 41 CB SER A 5 -22.097 -19.977 -4.077 1.00 0.00 C ATOM 42 OG SER A 5 -20.835 -19.447 -3.710 1.00 0.00 O ATOM 0 H SER A 5 -24.248 -21.194 -2.099 1.00 0.00 H new ATOM 0 HA SER A 5 -22.680 -19.622 -2.039 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.018 -21.057 -4.205 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.403 -19.563 -5.038 1.00 0.00 H new ATOM 0 HG SER A 5 -20.175 -19.664 -4.401 1.00 0.00 H new ATOM 48 N SER A 6 -24.925 -18.039 -2.673 1.00 0.00 N ATOM 49 CA SER A 6 -25.631 -16.777 -2.860 1.00 0.00 C ATOM 50 C SER A 6 -25.269 -15.784 -1.760 1.00 0.00 C ATOM 51 O SER A 6 -24.528 -16.109 -0.834 1.00 0.00 O ATOM 52 CB SER A 6 -27.143 -17.010 -2.875 1.00 0.00 C ATOM 53 OG SER A 6 -27.607 -17.261 -4.190 1.00 0.00 O ATOM 0 H SER A 6 -25.380 -18.685 -2.028 1.00 0.00 H new ATOM 0 HA SER A 6 -25.326 -16.358 -3.819 1.00 0.00 H new ATOM 0 HB2 SER A 6 -27.390 -17.854 -2.231 1.00 0.00 H new ATOM 0 HB3 SER A 6 -27.653 -16.137 -2.466 1.00 0.00 H new ATOM 0 HG SER A 6 -28.576 -17.408 -4.173 1.00 0.00 H new ATOM 59 N GLY A 7 -25.799 -14.569 -1.870 1.00 0.00 N ATOM 60 CA GLY A 7 -25.521 -13.546 -0.879 1.00 0.00 C ATOM 61 C GLY A 7 -24.049 -13.188 -0.813 1.00 0.00 C ATOM 62 O GLY A 7 -23.455 -13.169 0.266 1.00 0.00 O ATOM 0 H GLY A 7 -26.416 -14.275 -2.628 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -26.099 -12.652 -1.112 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -25.852 -13.893 0.100 1.00 0.00 H new ATOM 66 N THR A 8 -23.458 -12.904 -1.969 1.00 0.00 N ATOM 67 CA THR A 8 -22.046 -12.548 -2.038 1.00 0.00 C ATOM 68 C THR A 8 -21.865 -11.101 -2.481 1.00 0.00 C ATOM 69 O THR A 8 -21.659 -10.824 -3.662 1.00 0.00 O ATOM 70 CB THR A 8 -21.281 -13.469 -3.008 1.00 0.00 C ATOM 71 OG1 THR A 8 -21.961 -13.527 -4.267 1.00 0.00 O ATOM 72 CG2 THR A 8 -21.149 -14.871 -2.432 1.00 0.00 C ATOM 0 H THR A 8 -23.935 -12.914 -2.870 1.00 0.00 H new ATOM 0 HA THR A 8 -21.640 -12.672 -1.034 1.00 0.00 H new ATOM 0 HB THR A 8 -20.282 -13.058 -3.154 1.00 0.00 H new ATOM 0 HG1 THR A 8 -22.171 -12.618 -4.568 1.00 0.00 H new ATOM 0 HG21 THR A 8 -20.606 -15.503 -3.134 1.00 0.00 H new ATOM 0 HG22 THR A 8 -20.606 -14.827 -1.488 1.00 0.00 H new ATOM 0 HG23 THR A 8 -22.141 -15.289 -2.260 1.00 0.00 H new ATOM 80 N GLY A 9 -21.943 -10.180 -1.525 1.00 0.00 N ATOM 81 CA GLY A 9 -21.785 -8.772 -1.837 1.00 0.00 C ATOM 82 C GLY A 9 -20.875 -8.059 -0.857 1.00 0.00 C ATOM 83 O GLY A 9 -21.233 -7.015 -0.313 1.00 0.00 O ATOM 0 H GLY A 9 -22.113 -10.384 -0.540 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -21.381 -8.669 -2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -22.763 -8.291 -1.836 1.00 0.00 H new ATOM 87 N GLU A 10 -19.694 -8.626 -0.629 1.00 0.00 N ATOM 88 CA GLU A 10 -18.731 -8.038 0.295 1.00 0.00 C ATOM 89 C GLU A 10 -17.394 -7.790 -0.398 1.00 0.00 C ATOM 90 O GLU A 10 -16.499 -8.634 -0.368 1.00 0.00 O ATOM 91 CB GLU A 10 -18.528 -8.953 1.505 1.00 0.00 C ATOM 92 CG GLU A 10 -19.588 -8.784 2.580 1.00 0.00 C ATOM 93 CD GLU A 10 -19.543 -9.884 3.622 1.00 0.00 C ATOM 94 OE1 GLU A 10 -19.260 -11.042 3.251 1.00 0.00 O ATOM 95 OE2 GLU A 10 -19.791 -9.586 4.809 1.00 0.00 O ATOM 0 H GLU A 10 -19.382 -9.491 -1.071 1.00 0.00 H new ATOM 0 HA GLU A 10 -19.128 -7.081 0.634 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -18.525 -9.990 1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -17.548 -8.756 1.939 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -19.453 -7.819 3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -20.573 -8.770 2.114 1.00 0.00 H new ATOM 102 N LYS A 11 -17.266 -6.624 -1.024 1.00 0.00 N ATOM 103 CA LYS A 11 -16.040 -6.262 -1.724 1.00 0.00 C ATOM 104 C LYS A 11 -14.871 -6.146 -0.751 1.00 0.00 C ATOM 105 O LYS A 11 -14.738 -5.148 -0.043 1.00 0.00 O ATOM 106 CB LYS A 11 -16.227 -4.940 -2.472 1.00 0.00 C ATOM 107 CG LYS A 11 -16.737 -5.111 -3.892 1.00 0.00 C ATOM 108 CD LYS A 11 -16.985 -3.770 -4.562 1.00 0.00 C ATOM 109 CE LYS A 11 -17.900 -3.910 -5.769 1.00 0.00 C ATOM 110 NZ LYS A 11 -17.205 -4.546 -6.921 1.00 0.00 N ATOM 0 H LYS A 11 -17.997 -5.914 -1.060 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.815 -7.051 -2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.926 -4.314 -1.917 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.275 -4.409 -2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.012 -5.680 -4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.661 -5.689 -3.880 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.430 -3.081 -3.845 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.035 -3.336 -4.873 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.771 -4.506 -5.497 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.266 -2.926 -6.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.862 -4.623 -7.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.388 -3.965 -7.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.878 -5.495 -6.648 1.00 0.00 H new ATOM 124 N ARG A 12 -14.027 -7.172 -0.723 1.00 0.00 N ATOM 125 CA ARG A 12 -12.869 -7.185 0.163 1.00 0.00 C ATOM 126 C ARG A 12 -11.641 -6.614 -0.539 1.00 0.00 C ATOM 127 O ARG A 12 -11.056 -7.258 -1.410 1.00 0.00 O ATOM 128 CB ARG A 12 -12.581 -8.609 0.641 1.00 0.00 C ATOM 129 CG ARG A 12 -12.671 -9.651 -0.463 1.00 0.00 C ATOM 130 CD ARG A 12 -12.044 -10.969 -0.037 1.00 0.00 C ATOM 131 NE ARG A 12 -12.449 -12.073 -0.902 1.00 0.00 N ATOM 132 CZ ARG A 12 -13.687 -12.553 -0.950 1.00 0.00 C ATOM 133 NH1 ARG A 12 -14.635 -12.027 -0.187 1.00 0.00 N ATOM 134 NH2 ARG A 12 -13.979 -13.560 -1.764 1.00 0.00 N ATOM 0 H ARG A 12 -14.123 -8.005 -1.304 1.00 0.00 H new ATOM 0 HA ARG A 12 -13.097 -6.559 1.026 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.584 -8.641 1.080 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.285 -8.868 1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.716 -9.813 -0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -12.169 -9.280 -1.357 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.958 -10.876 -0.053 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.330 -11.191 0.991 1.00 0.00 H new ATOM 0 HE ARG A 12 -11.743 -12.499 -1.502 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -14.415 -11.252 0.439 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -15.585 -12.397 -0.226 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -13.253 -13.966 -2.354 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -14.930 -13.928 -1.800 1.00 0.00 H new ATOM 148 N TYR A 13 -11.256 -5.402 -0.154 1.00 0.00 N ATOM 149 CA TYR A 13 -10.099 -4.743 -0.749 1.00 0.00 C ATOM 150 C TYR A 13 -8.800 -5.377 -0.261 1.00 0.00 C ATOM 151 O TYR A 13 -8.363 -5.139 0.865 1.00 0.00 O ATOM 152 CB TYR A 13 -10.108 -3.250 -0.413 1.00 0.00 C ATOM 153 CG TYR A 13 -11.485 -2.626 -0.465 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.288 -2.760 -1.591 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.982 -1.903 0.612 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.546 -2.191 -1.642 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.239 -1.332 0.570 1.00 0.00 C ATOM 158 CZ TYR A 13 -14.017 -1.478 -0.559 1.00 0.00 C ATOM 159 OH TYR A 13 -15.270 -0.911 -0.606 1.00 0.00 O ATOM 0 H TYR A 13 -11.728 -4.856 0.567 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.159 -4.866 -1.830 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.691 -3.108 0.584 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.454 -2.725 -1.109 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.923 -3.318 -2.440 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.375 -1.785 1.498 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.157 -2.304 -2.525 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.610 -0.774 1.417 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.450 -0.445 0.237 1.00 0.00 H new ATOM 169 N LYS A 14 -8.187 -6.186 -1.118 1.00 0.00 N ATOM 170 CA LYS A 14 -6.937 -6.855 -0.778 1.00 0.00 C ATOM 171 C LYS A 14 -5.737 -6.017 -1.208 1.00 0.00 C ATOM 172 O LYS A 14 -5.750 -5.395 -2.270 1.00 0.00 O ATOM 173 CB LYS A 14 -6.874 -8.232 -1.443 1.00 0.00 C ATOM 174 CG LYS A 14 -5.692 -9.072 -0.992 1.00 0.00 C ATOM 175 CD LYS A 14 -5.242 -10.032 -2.080 1.00 0.00 C ATOM 176 CE LYS A 14 -4.195 -9.400 -2.984 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.497 -10.415 -3.820 1.00 0.00 N ATOM 0 H LYS A 14 -8.536 -6.394 -2.054 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.903 -6.979 0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.796 -8.772 -1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.825 -8.102 -2.524 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.864 -8.419 -0.717 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.964 -9.635 -0.099 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.834 -10.934 -1.624 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.102 -10.337 -2.676 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.671 -8.663 -3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.465 -8.866 -2.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.792 -9.944 -4.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.021 -11.104 -3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.190 -10.907 -4.420 1.00 0.00 H new ATOM 191 N CYS A 15 -4.701 -6.005 -0.376 1.00 0.00 N ATOM 192 CA CYS A 15 -3.492 -5.245 -0.669 1.00 0.00 C ATOM 193 C CYS A 15 -2.653 -5.946 -1.734 1.00 0.00 C ATOM 194 O CYS A 15 -2.099 -7.018 -1.495 1.00 0.00 O ATOM 195 CB CYS A 15 -2.664 -5.051 0.603 1.00 0.00 C ATOM 196 SG CYS A 15 -1.166 -4.042 0.369 1.00 0.00 S ATOM 0 H CYS A 15 -4.675 -6.514 0.508 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.791 -4.269 -1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.290 -4.582 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.374 -6.029 0.987 1.00 0.00 H new ATOM 201 N ASN A 16 -2.564 -5.331 -2.909 1.00 0.00 N ATOM 202 CA ASN A 16 -1.793 -5.896 -4.010 1.00 0.00 C ATOM 203 C ASN A 16 -0.307 -5.935 -3.670 1.00 0.00 C ATOM 204 O ASN A 16 0.490 -6.533 -4.393 1.00 0.00 O ATOM 205 CB ASN A 16 -2.014 -5.081 -5.286 1.00 0.00 C ATOM 206 CG ASN A 16 -3.393 -5.297 -5.879 1.00 0.00 C ATOM 207 OD1 ASN A 16 -3.970 -6.378 -5.759 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.929 -4.267 -6.523 1.00 0.00 N ATOM 0 H ASN A 16 -3.016 -4.442 -3.123 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.137 -6.917 -4.175 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.878 -4.022 -5.066 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.258 -5.353 -6.023 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.855 -4.354 -6.942 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.415 -3.389 -6.598 1.00 0.00 H new ATOM 215 N GLU A 17 0.059 -5.294 -2.564 1.00 0.00 N ATOM 216 CA GLU A 17 1.450 -5.256 -2.128 1.00 0.00 C ATOM 217 C GLU A 17 1.802 -6.502 -1.321 1.00 0.00 C ATOM 218 O GLU A 17 2.587 -7.341 -1.763 1.00 0.00 O ATOM 219 CB GLU A 17 1.711 -4.002 -1.291 1.00 0.00 C ATOM 220 CG GLU A 17 1.042 -2.754 -1.840 1.00 0.00 C ATOM 221 CD GLU A 17 1.553 -2.375 -3.217 1.00 0.00 C ATOM 222 OE1 GLU A 17 1.003 -2.889 -4.214 1.00 0.00 O ATOM 223 OE2 GLU A 17 2.501 -1.567 -3.297 1.00 0.00 O ATOM 0 H GLU A 17 -0.588 -4.794 -1.954 1.00 0.00 H new ATOM 0 HA GLU A 17 2.082 -5.229 -3.016 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.360 -4.175 -0.274 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.786 -3.832 -1.232 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.035 -2.915 -1.888 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.210 -1.924 -1.153 1.00 0.00 H new ATOM 230 N CYS A 18 1.215 -6.616 -0.134 1.00 0.00 N ATOM 231 CA CYS A 18 1.466 -7.758 0.737 1.00 0.00 C ATOM 232 C CYS A 18 0.419 -8.847 0.521 1.00 0.00 C ATOM 233 O CYS A 18 0.748 -10.028 0.417 1.00 0.00 O ATOM 234 CB CYS A 18 1.465 -7.318 2.202 1.00 0.00 C ATOM 235 SG CYS A 18 -0.062 -6.472 2.724 1.00 0.00 S ATOM 0 H CYS A 18 0.562 -5.931 0.247 1.00 0.00 H new ATOM 0 HA CYS A 18 2.446 -8.166 0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.616 -8.194 2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.312 -6.653 2.371 1.00 0.00 H new ATOM 240 N GLY A 19 -0.846 -8.440 0.454 1.00 0.00 N ATOM 241 CA GLY A 19 -1.922 -9.393 0.251 1.00 0.00 C ATOM 242 C GLY A 19 -2.924 -9.386 1.388 1.00 0.00 C ATOM 243 O GLY A 19 -3.758 -10.286 1.497 1.00 0.00 O ATOM 0 H GLY A 19 -1.144 -7.468 0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.435 -9.164 -0.683 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.502 -10.394 0.147 1.00 0.00 H new ATOM 247 N LYS A 20 -2.845 -8.369 2.239 1.00 0.00 N ATOM 248 CA LYS A 20 -3.751 -8.247 3.374 1.00 0.00 C ATOM 249 C LYS A 20 -5.148 -7.841 2.914 1.00 0.00 C ATOM 250 O LYS A 20 -5.414 -7.744 1.716 1.00 0.00 O ATOM 251 CB LYS A 20 -3.214 -7.222 4.375 1.00 0.00 C ATOM 252 CG LYS A 20 -2.044 -7.731 5.199 1.00 0.00 C ATOM 253 CD LYS A 20 -2.514 -8.402 6.479 1.00 0.00 C ATOM 254 CE LYS A 20 -2.753 -9.890 6.274 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.524 -10.666 7.524 1.00 0.00 N ATOM 0 H LYS A 20 -2.161 -7.616 2.164 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.816 -9.220 3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.905 -6.327 3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.020 -6.927 5.047 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.462 -8.439 4.608 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.382 -6.901 5.444 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.769 -8.257 7.262 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.434 -7.929 6.822 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.775 -10.050 5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.091 -10.260 5.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.697 -11.675 7.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.542 -10.534 7.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.173 -10.331 8.264 1.00 0.00 H new ATOM 269 N VAL A 21 -6.036 -7.603 3.874 1.00 0.00 N ATOM 270 CA VAL A 21 -7.405 -7.204 3.567 1.00 0.00 C ATOM 271 C VAL A 21 -7.930 -6.207 4.593 1.00 0.00 C ATOM 272 O VAL A 21 -7.472 -6.175 5.735 1.00 0.00 O ATOM 273 CB VAL A 21 -8.347 -8.421 3.521 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.282 -9.097 2.160 1.00 0.00 C ATOM 275 CG2 VAL A 21 -8.002 -9.404 4.631 1.00 0.00 C ATOM 0 H VAL A 21 -5.832 -7.679 4.871 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.385 -6.733 2.584 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.368 -8.074 3.678 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.955 -9.955 2.147 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.582 -8.389 1.387 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.263 -9.432 1.969 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.678 -10.258 4.584 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.975 -9.747 4.507 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.106 -8.912 5.598 1.00 0.00 H new ATOM 285 N PHE A 22 -8.894 -5.392 4.178 1.00 0.00 N ATOM 286 CA PHE A 22 -9.483 -4.392 5.061 1.00 0.00 C ATOM 287 C PHE A 22 -10.968 -4.208 4.763 1.00 0.00 C ATOM 288 O PHE A 22 -11.359 -3.986 3.617 1.00 0.00 O ATOM 289 CB PHE A 22 -8.752 -3.055 4.911 1.00 0.00 C ATOM 290 CG PHE A 22 -7.257 -3.179 4.975 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.552 -3.771 3.939 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.555 -2.703 6.071 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.176 -3.887 3.996 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.179 -2.816 6.134 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.489 -3.408 5.094 1.00 0.00 C ATOM 0 H PHE A 22 -9.284 -5.404 3.236 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.378 -4.744 6.087 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.031 -2.602 3.959 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.086 -2.377 5.696 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.084 -4.146 3.077 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.090 -2.238 6.886 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.639 -4.352 3.183 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.644 -2.442 6.995 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.414 -3.496 5.140 1.00 0.00 H new ATOM 305 N SER A 23 -11.790 -4.304 5.803 1.00 0.00 N ATOM 306 CA SER A 23 -13.233 -4.154 5.652 1.00 0.00 C ATOM 307 C SER A 23 -13.564 -2.986 4.728 1.00 0.00 C ATOM 308 O SER A 23 -14.431 -3.093 3.861 1.00 0.00 O ATOM 309 CB SER A 23 -13.890 -3.941 7.017 1.00 0.00 C ATOM 310 OG SER A 23 -13.808 -5.112 7.811 1.00 0.00 O ATOM 0 H SER A 23 -11.482 -4.485 6.758 1.00 0.00 H new ATOM 0 HA SER A 23 -13.624 -5.069 5.207 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.404 -3.113 7.533 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.935 -3.662 6.882 1.00 0.00 H new ATOM 0 HG SER A 23 -14.233 -4.949 8.679 1.00 0.00 H new ATOM 316 N ARG A 24 -12.866 -1.871 4.921 1.00 0.00 N ATOM 317 CA ARG A 24 -13.086 -0.682 4.106 1.00 0.00 C ATOM 318 C ARG A 24 -11.830 -0.324 3.317 1.00 0.00 C ATOM 319 O ARG A 24 -10.739 -0.807 3.616 1.00 0.00 O ATOM 320 CB ARG A 24 -13.501 0.497 4.988 1.00 0.00 C ATOM 321 CG ARG A 24 -14.630 0.170 5.951 1.00 0.00 C ATOM 322 CD ARG A 24 -15.991 0.427 5.322 1.00 0.00 C ATOM 323 NE ARG A 24 -16.396 1.824 5.447 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.317 2.393 4.677 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.924 1.689 3.733 1.00 0.00 N ATOM 326 NH2 ARG A 24 -17.632 3.670 4.852 1.00 0.00 N ATOM 0 H ARG A 24 -12.144 -1.766 5.634 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.888 -0.899 3.400 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.636 0.836 5.558 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.807 1.326 4.351 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.560 -0.875 6.255 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.526 0.772 6.854 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.961 0.151 4.268 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.736 -0.211 5.797 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.948 2.394 6.164 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.685 0.707 3.596 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.631 2.129 3.144 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.167 4.215 5.578 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.339 4.107 4.261 1.00 0.00 H new ATOM 340 N ASN A 25 -11.994 0.525 2.308 1.00 0.00 N ATOM 341 CA ASN A 25 -10.874 0.947 1.475 1.00 0.00 C ATOM 342 C ASN A 25 -10.106 2.089 2.134 1.00 0.00 C ATOM 343 O ASN A 25 -8.877 2.139 2.077 1.00 0.00 O ATOM 344 CB ASN A 25 -11.372 1.383 0.095 1.00 0.00 C ATOM 345 CG ASN A 25 -12.699 2.114 0.165 1.00 0.00 C ATOM 346 OD1 ASN A 25 -13.022 2.743 1.172 1.00 0.00 O ATOM 347 ND2 ASN A 25 -13.475 2.035 -0.910 1.00 0.00 N ATOM 0 H ASN A 25 -12.891 0.934 2.047 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.200 0.098 1.359 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.628 2.030 -0.369 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.476 0.507 -0.545 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.379 2.507 -0.922 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.167 1.502 -1.723 1.00 0.00 H new ATOM 354 N SER A 26 -10.839 3.005 2.759 1.00 0.00 N ATOM 355 CA SER A 26 -10.227 4.148 3.426 1.00 0.00 C ATOM 356 C SER A 26 -9.161 3.692 4.418 1.00 0.00 C ATOM 357 O SER A 26 -8.290 4.469 4.808 1.00 0.00 O ATOM 358 CB SER A 26 -11.293 4.973 4.150 1.00 0.00 C ATOM 359 OG SER A 26 -10.706 6.031 4.888 1.00 0.00 O ATOM 0 H SER A 26 -11.857 2.978 2.817 1.00 0.00 H new ATOM 0 HA SER A 26 -9.750 4.768 2.667 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.998 5.379 3.424 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.862 4.329 4.821 1.00 0.00 H new ATOM 0 HG SER A 26 -11.408 6.544 5.340 1.00 0.00 H new ATOM 365 N GLN A 27 -9.238 2.428 4.820 1.00 0.00 N ATOM 366 CA GLN A 27 -8.280 1.868 5.766 1.00 0.00 C ATOM 367 C GLN A 27 -7.132 1.180 5.036 1.00 0.00 C ATOM 368 O GLN A 27 -6.003 1.144 5.526 1.00 0.00 O ATOM 369 CB GLN A 27 -8.975 0.875 6.700 1.00 0.00 C ATOM 370 CG GLN A 27 -9.987 1.522 7.632 1.00 0.00 C ATOM 371 CD GLN A 27 -9.359 2.548 8.554 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.257 2.348 9.066 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.058 3.655 8.772 1.00 0.00 N ATOM 0 H GLN A 27 -9.953 1.772 4.506 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.870 2.687 6.357 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.479 0.117 6.101 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.221 0.361 7.296 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.767 2.001 7.039 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.470 0.749 8.230 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.967 3.780 8.327 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.686 4.381 9.384 1.00 0.00 H new ATOM 382 N LEU A 28 -7.427 0.634 3.861 1.00 0.00 N ATOM 383 CA LEU A 28 -6.419 -0.054 3.062 1.00 0.00 C ATOM 384 C LEU A 28 -5.482 0.944 2.391 1.00 0.00 C ATOM 385 O LEU A 28 -4.263 0.774 2.407 1.00 0.00 O ATOM 386 CB LEU A 28 -7.091 -0.932 2.005 1.00 0.00 C ATOM 387 CG LEU A 28 -6.263 -1.226 0.753 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.198 -2.269 1.050 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.162 -1.688 -0.384 1.00 0.00 C ATOM 0 H LEU A 28 -8.356 0.654 3.441 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.830 -0.685 3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.362 -1.881 2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.019 -0.450 1.698 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.765 -0.306 0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.619 -2.465 0.147 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.536 -1.900 1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.675 -3.191 1.383 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.556 -1.893 -1.267 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.688 -2.595 -0.086 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.887 -0.908 -0.615 1.00 0.00 H new ATOM 401 N SER A 29 -6.059 1.987 1.803 1.00 0.00 N ATOM 402 CA SER A 29 -5.276 3.013 1.125 1.00 0.00 C ATOM 403 C SER A 29 -4.173 3.545 2.035 1.00 0.00 C ATOM 404 O SER A 29 -3.037 3.738 1.603 1.00 0.00 O ATOM 405 CB SER A 29 -6.180 4.162 0.675 1.00 0.00 C ATOM 406 OG SER A 29 -5.448 5.133 -0.051 1.00 0.00 O ATOM 0 H SER A 29 -7.067 2.144 1.783 1.00 0.00 H new ATOM 0 HA SER A 29 -4.813 2.560 0.248 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.987 3.772 0.055 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.643 4.627 1.545 1.00 0.00 H new ATOM 0 HG SER A 29 -6.049 5.856 -0.328 1.00 0.00 H new ATOM 412 N GLN A 30 -4.518 3.779 3.297 1.00 0.00 N ATOM 413 CA GLN A 30 -3.558 4.289 4.268 1.00 0.00 C ATOM 414 C GLN A 30 -2.542 3.216 4.646 1.00 0.00 C ATOM 415 O GLN A 30 -1.530 3.502 5.287 1.00 0.00 O ATOM 416 CB GLN A 30 -4.282 4.785 5.521 1.00 0.00 C ATOM 417 CG GLN A 30 -5.095 6.049 5.293 1.00 0.00 C ATOM 418 CD GLN A 30 -5.565 6.682 6.588 1.00 0.00 C ATOM 419 OE1 GLN A 30 -4.758 7.045 7.444 1.00 0.00 O ATOM 420 NE2 GLN A 30 -6.878 6.817 6.739 1.00 0.00 N ATOM 0 H GLN A 30 -5.454 3.624 3.670 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.026 5.123 3.810 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.943 3.998 5.884 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.548 4.971 6.305 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.493 6.769 4.739 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.960 5.813 4.673 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.511 6.502 6.004 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.253 7.235 7.590 1.00 0.00 H new ATOM 429 N HIS A 31 -2.818 1.979 4.244 1.00 0.00 N ATOM 430 CA HIS A 31 -1.928 0.862 4.540 1.00 0.00 C ATOM 431 C HIS A 31 -0.950 0.628 3.392 1.00 0.00 C ATOM 432 O HIS A 31 0.239 0.403 3.614 1.00 0.00 O ATOM 433 CB HIS A 31 -2.738 -0.407 4.802 1.00 0.00 C ATOM 434 CG HIS A 31 -1.954 -1.669 4.609 1.00 0.00 C ATOM 435 ND1 HIS A 31 -1.177 -2.231 5.600 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.832 -2.479 3.532 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.609 -3.331 5.139 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.991 -3.505 3.887 1.00 0.00 N ATOM 0 H HIS A 31 -3.651 1.725 3.713 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.358 1.111 5.435 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.121 -0.379 5.822 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.602 -0.420 4.137 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.059 -1.856 6.541 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.308 -2.344 2.572 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.055 -3.978 5.692 1.00 0.00 H new ATOM 446 N GLN A 32 -1.461 0.681 2.166 1.00 0.00 N ATOM 447 CA GLN A 32 -0.632 0.473 0.984 1.00 0.00 C ATOM 448 C GLN A 32 0.517 1.475 0.942 1.00 0.00 C ATOM 449 O GLN A 32 1.620 1.152 0.502 1.00 0.00 O ATOM 450 CB GLN A 32 -1.478 0.594 -0.285 1.00 0.00 C ATOM 451 CG GLN A 32 -2.167 -0.701 -0.683 1.00 0.00 C ATOM 452 CD GLN A 32 -2.688 -0.672 -2.106 1.00 0.00 C ATOM 453 OE1 GLN A 32 -1.955 -0.958 -3.053 1.00 0.00 O ATOM 454 NE2 GLN A 32 -3.960 -0.325 -2.264 1.00 0.00 N ATOM 0 H GLN A 32 -2.444 0.866 1.965 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.212 -0.531 1.037 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.233 1.366 -0.136 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.841 0.924 -1.106 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.467 -1.529 -0.573 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.995 -0.892 -0.001 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.531 -0.096 -1.450 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.366 -0.288 -3.199 1.00 0.00 H new ATOM 463 N LYS A 33 0.250 2.693 1.401 1.00 0.00 N ATOM 464 CA LYS A 33 1.261 3.743 1.416 1.00 0.00 C ATOM 465 C LYS A 33 2.578 3.223 1.985 1.00 0.00 C ATOM 466 O LYS A 33 3.638 3.804 1.751 1.00 0.00 O ATOM 467 CB LYS A 33 0.774 4.937 2.241 1.00 0.00 C ATOM 468 CG LYS A 33 0.057 4.540 3.520 1.00 0.00 C ATOM 469 CD LYS A 33 0.051 5.675 4.531 1.00 0.00 C ATOM 470 CE LYS A 33 -0.881 6.798 4.103 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.417 8.123 4.597 1.00 0.00 N ATOM 0 H LYS A 33 -0.658 2.977 1.768 1.00 0.00 H new ATOM 0 HA LYS A 33 1.430 4.064 0.388 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.628 5.566 2.493 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.103 5.540 1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.969 4.252 3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.543 3.667 3.955 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.259 5.295 5.504 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.062 6.065 4.648 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.948 6.819 3.015 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.884 6.601 4.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.079 8.861 4.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.377 8.112 5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.530 8.323 4.216 1.00 0.00 H new ATOM 485 N ILE A 34 2.502 2.125 2.730 1.00 0.00 N ATOM 486 CA ILE A 34 3.688 1.526 3.329 1.00 0.00 C ATOM 487 C ILE A 34 4.590 0.909 2.264 1.00 0.00 C ATOM 488 O ILE A 34 5.815 1.006 2.341 1.00 0.00 O ATOM 489 CB ILE A 34 3.314 0.444 4.358 1.00 0.00 C ATOM 490 CG1 ILE A 34 2.919 -0.852 3.647 1.00 0.00 C ATOM 491 CG2 ILE A 34 2.182 0.931 5.251 1.00 0.00 C ATOM 492 CD1 ILE A 34 2.575 -1.980 4.595 1.00 0.00 C ATOM 0 H ILE A 34 1.632 1.633 2.933 1.00 0.00 H new ATOM 0 HA ILE A 34 4.224 2.328 3.836 1.00 0.00 H new ATOM 0 HB ILE A 34 4.183 0.243 4.984 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.063 -0.657 3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.739 -1.168 3.002 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.929 0.155 5.973 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.497 1.830 5.780 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.308 1.157 4.640 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.305 -2.867 4.022 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.437 -2.203 5.224 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.735 -1.684 5.223 1.00 0.00 H new ATOM 504 N HIS A 35 3.975 0.276 1.271 1.00 0.00 N ATOM 505 CA HIS A 35 4.721 -0.355 0.188 1.00 0.00 C ATOM 506 C HIS A 35 5.043 0.654 -0.910 1.00 0.00 C ATOM 507 O HIS A 35 6.077 0.559 -1.572 1.00 0.00 O ATOM 508 CB HIS A 35 3.926 -1.524 -0.394 1.00 0.00 C ATOM 509 CG HIS A 35 3.341 -2.428 0.647 1.00 0.00 C ATOM 510 ND1 HIS A 35 4.065 -3.418 1.278 1.00 0.00 N ATOM 511 CD2 HIS A 35 2.093 -2.486 1.169 1.00 0.00 C ATOM 512 CE1 HIS A 35 3.287 -4.047 2.141 1.00 0.00 C ATOM 513 NE2 HIS A 35 2.086 -3.500 2.094 1.00 0.00 N ATOM 0 H HIS A 35 2.962 0.186 1.193 1.00 0.00 H new ATOM 0 HA HIS A 35 5.659 -0.731 0.597 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.122 -1.132 -1.016 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.577 -2.107 -1.045 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.047 -3.631 1.105 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.259 -1.853 0.906 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.583 -4.869 2.777 1.00 0.00 H new ATOM 521 N THR A 36 4.149 1.619 -1.101 1.00 0.00 N ATOM 522 CA THR A 36 4.336 2.644 -2.120 1.00 0.00 C ATOM 523 C THR A 36 4.829 3.948 -1.504 1.00 0.00 C ATOM 524 O THR A 36 4.035 4.819 -1.151 1.00 0.00 O ATOM 525 CB THR A 36 3.031 2.915 -2.891 1.00 0.00 C ATOM 526 OG1 THR A 36 1.984 3.260 -1.976 1.00 0.00 O ATOM 527 CG2 THR A 36 2.619 1.697 -3.704 1.00 0.00 C ATOM 0 H THR A 36 3.288 1.712 -0.563 1.00 0.00 H new ATOM 0 HA THR A 36 5.087 2.266 -2.814 1.00 0.00 H new ATOM 0 HB THR A 36 3.205 3.746 -3.574 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.254 4.041 -1.449 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.695 1.913 -4.240 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.405 1.454 -4.419 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.462 0.850 -3.036 1.00 0.00 H new ATOM 535 N GLY A 37 6.147 4.077 -1.378 1.00 0.00 N ATOM 536 CA GLY A 37 6.723 5.279 -0.804 1.00 0.00 C ATOM 537 C GLY A 37 7.374 6.165 -1.848 1.00 0.00 C ATOM 538 O GLY A 37 7.112 6.023 -3.042 1.00 0.00 O ATOM 0 H GLY A 37 6.825 3.371 -1.663 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.944 5.841 -0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.464 5.001 -0.054 1.00 0.00 H new ATOM 542 N GLU A 38 8.222 7.084 -1.397 1.00 0.00 N ATOM 543 CA GLU A 38 8.910 7.998 -2.302 1.00 0.00 C ATOM 544 C GLU A 38 10.393 8.094 -1.955 1.00 0.00 C ATOM 545 O GLU A 38 10.787 7.903 -0.804 1.00 0.00 O ATOM 546 CB GLU A 38 8.270 9.386 -2.243 1.00 0.00 C ATOM 547 CG GLU A 38 8.374 10.160 -3.546 1.00 0.00 C ATOM 548 CD GLU A 38 7.548 9.543 -4.659 1.00 0.00 C ATOM 549 OE1 GLU A 38 7.999 8.537 -5.245 1.00 0.00 O ATOM 550 OE2 GLU A 38 6.450 10.067 -4.942 1.00 0.00 O ATOM 0 H GLU A 38 8.449 7.215 -0.411 1.00 0.00 H new ATOM 0 HA GLU A 38 8.817 7.605 -3.315 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.219 9.281 -1.976 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.745 9.962 -1.449 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.046 11.186 -3.382 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.418 10.205 -3.855 1.00 0.00 H new ATOM 557 N LYS A 39 11.211 8.390 -2.959 1.00 0.00 N ATOM 558 CA LYS A 39 12.651 8.513 -2.762 1.00 0.00 C ATOM 559 C LYS A 39 13.123 9.931 -3.069 1.00 0.00 C ATOM 560 O LYS A 39 12.667 10.571 -4.017 1.00 0.00 O ATOM 561 CB LYS A 39 13.394 7.513 -3.651 1.00 0.00 C ATOM 562 CG LYS A 39 14.899 7.515 -3.441 1.00 0.00 C ATOM 563 CD LYS A 39 15.613 6.720 -4.521 1.00 0.00 C ATOM 564 CE LYS A 39 15.518 5.224 -4.268 1.00 0.00 C ATOM 565 NZ LYS A 39 16.558 4.756 -3.310 1.00 0.00 N ATOM 0 H LYS A 39 10.902 8.549 -3.918 1.00 0.00 H new ATOM 0 HA LYS A 39 12.870 8.295 -1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.010 6.512 -3.457 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.181 7.740 -4.696 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.266 8.541 -3.441 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.132 7.093 -2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.179 6.954 -5.493 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.661 7.017 -4.560 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.529 4.984 -3.877 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.626 4.689 -5.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.460 3.731 -3.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.502 4.962 -3.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.440 5.248 -2.401 1.00 0.00 H new ATOM 579 N PRO A 40 14.059 10.434 -2.250 1.00 0.00 N ATOM 580 CA PRO A 40 14.614 11.780 -2.416 1.00 0.00 C ATOM 581 C PRO A 40 15.496 11.895 -3.654 1.00 0.00 C ATOM 582 O PRO A 40 15.704 10.918 -4.373 1.00 0.00 O ATOM 583 CB PRO A 40 15.446 11.979 -1.147 1.00 0.00 C ATOM 584 CG PRO A 40 15.806 10.601 -0.710 1.00 0.00 C ATOM 585 CD PRO A 40 14.647 9.726 -1.101 1.00 0.00 C ATOM 0 HA PRO A 40 13.834 12.529 -2.553 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.336 12.576 -1.347 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.877 12.502 -0.378 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.726 10.267 -1.190 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.977 10.565 0.366 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.975 8.722 -1.372 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.931 9.619 -0.286 1.00 0.00 H new ATOM 593 N SER A 41 16.012 13.096 -3.898 1.00 0.00 N ATOM 594 CA SER A 41 16.869 13.339 -5.053 1.00 0.00 C ATOM 595 C SER A 41 18.061 12.387 -5.054 1.00 0.00 C ATOM 596 O SER A 41 18.247 11.608 -5.988 1.00 0.00 O ATOM 597 CB SER A 41 17.359 14.789 -5.054 1.00 0.00 C ATOM 598 OG SER A 41 16.347 15.668 -5.514 1.00 0.00 O ATOM 0 H SER A 41 15.852 13.915 -3.312 1.00 0.00 H new ATOM 0 HA SER A 41 16.283 13.160 -5.954 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.663 15.074 -4.047 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.240 14.878 -5.690 1.00 0.00 H new ATOM 0 HG SER A 41 16.684 16.588 -5.504 1.00 0.00 H new ATOM 604 N GLY A 42 18.869 12.458 -4.000 1.00 0.00 N ATOM 605 CA GLY A 42 20.034 11.599 -3.899 1.00 0.00 C ATOM 606 C GLY A 42 21.135 12.212 -3.057 1.00 0.00 C ATOM 607 O GLY A 42 21.526 11.675 -2.021 1.00 0.00 O ATOM 0 H GLY A 42 18.737 13.095 -3.215 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.740 10.643 -3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.417 11.393 -4.898 1.00 0.00 H new ATOM 611 N PRO A 43 21.656 13.364 -3.506 1.00 0.00 N ATOM 612 CA PRO A 43 22.728 14.075 -2.802 1.00 0.00 C ATOM 613 C PRO A 43 22.252 14.688 -1.489 1.00 0.00 C ATOM 614 O PRO A 43 23.051 15.212 -0.713 1.00 0.00 O ATOM 615 CB PRO A 43 23.132 15.173 -3.789 1.00 0.00 C ATOM 616 CG PRO A 43 21.919 15.397 -4.624 1.00 0.00 C ATOM 617 CD PRO A 43 21.239 14.061 -4.734 1.00 0.00 C ATOM 0 HA PRO A 43 23.546 13.409 -2.525 1.00 0.00 H new ATOM 0 HB2 PRO A 43 23.428 16.084 -3.268 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.981 14.864 -4.399 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.260 16.134 -4.165 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.188 15.780 -5.608 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.155 14.165 -4.789 1.00 0.00 H new ATOM 0 HD3 PRO A 43 21.553 13.523 -5.628 1.00 0.00 H new ATOM 625 N SER A 44 20.947 14.617 -1.247 1.00 0.00 N ATOM 626 CA SER A 44 20.365 15.168 -0.029 1.00 0.00 C ATOM 627 C SER A 44 21.313 14.994 1.153 1.00 0.00 C ATOM 628 O SER A 44 22.002 13.980 1.267 1.00 0.00 O ATOM 629 CB SER A 44 19.026 14.492 0.273 1.00 0.00 C ATOM 630 OG SER A 44 19.215 13.154 0.698 1.00 0.00 O ATOM 0 H SER A 44 20.273 14.184 -1.878 1.00 0.00 H new ATOM 0 HA SER A 44 20.199 16.234 -0.185 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.499 15.051 1.046 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.398 14.509 -0.617 1.00 0.00 H new ATOM 0 HG SER A 44 18.345 12.745 0.886 1.00 0.00 H new ATOM 636 N SER A 45 21.344 15.992 2.031 1.00 0.00 N ATOM 637 CA SER A 45 22.210 15.953 3.203 1.00 0.00 C ATOM 638 C SER A 45 22.238 14.553 3.811 1.00 0.00 C ATOM 639 O SER A 45 23.294 13.929 3.911 1.00 0.00 O ATOM 640 CB SER A 45 21.737 16.965 4.248 1.00 0.00 C ATOM 641 OG SER A 45 22.233 18.262 3.963 1.00 0.00 O ATOM 0 H SER A 45 20.779 16.838 1.952 1.00 0.00 H new ATOM 0 HA SER A 45 23.220 16.214 2.886 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.647 16.986 4.271 1.00 0.00 H new ATOM 0 HB3 SER A 45 22.071 16.654 5.238 1.00 0.00 H new ATOM 0 HG SER A 45 21.915 18.891 4.644 1.00 0.00 H new ATOM 647 N GLY A 46 21.069 14.067 4.217 1.00 0.00 N ATOM 648 CA GLY A 46 20.981 12.746 4.810 1.00 0.00 C ATOM 649 C GLY A 46 20.917 12.793 6.324 1.00 0.00 C ATOM 650 O GLY A 46 19.924 13.275 6.867 1.00 0.00 O ATOM 0 H GLY A 46 20.182 14.565 4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.096 12.238 4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.845 12.156 4.504 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 0.136 -4.188 2.316 1.00 0.00 ZN