USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 331 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+ 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.52 K(o=-0.52,f=-1.4!) USER MOD Single : A 29 THR OG1 : rot -130:sc= 0.165 USER MOD Single : A 30 THR OG1 : rot 86:sc= 1.13 USER MOD Single : A 32 GLN : amide:sc= -3.6 X(o=-3.6,f=-4!) USER MOD Single : A 36 THR OG1 : rot -63:sc= 0.994 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 20:sc= 0.714! 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 -23.495 22.232 -9.774 1.00 0.00 N ATOM 2 CA GLY A 1 -22.590 21.870 -10.849 1.00 0.00 C ATOM 3 C GLY A 1 -22.064 20.455 -10.714 1.00 0.00 C ATOM 4 O GLY A 1 -20.857 20.225 -10.777 1.00 0.00 O ATOM 0 H1 GLY A 1 -23.826 23.208 -9.913 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.310 21.586 -9.774 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.998 22.161 -8.863 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.106 21.973 -11.804 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.751 22.566 -10.863 1.00 0.00 H new ATOM 8 N SER A 2 -22.973 19.504 -10.524 1.00 0.00 N ATOM 9 CA SER A 2 -22.594 18.104 -10.374 1.00 0.00 C ATOM 10 C SER A 2 -23.045 17.286 -11.580 1.00 0.00 C ATOM 11 O SER A 2 -24.081 16.621 -11.540 1.00 0.00 O ATOM 12 CB SER A 2 -23.200 17.524 -9.094 1.00 0.00 C ATOM 13 OG SER A 2 -22.348 17.740 -7.983 1.00 0.00 O ATOM 0 H SER A 2 -23.977 19.677 -10.470 1.00 0.00 H new ATOM 0 HA SER A 2 -21.507 18.053 -10.309 1.00 0.00 H new ATOM 0 HB2 SER A 2 -24.170 17.984 -8.907 1.00 0.00 H new ATOM 0 HB3 SER A 2 -23.373 16.455 -9.221 1.00 0.00 H new ATOM 0 HG SER A 2 -22.759 17.362 -7.178 1.00 0.00 H new ATOM 19 N SER A 3 -22.261 17.340 -12.651 1.00 0.00 N ATOM 20 CA SER A 3 -22.580 16.608 -13.871 1.00 0.00 C ATOM 21 C SER A 3 -21.324 15.994 -14.481 1.00 0.00 C ATOM 22 O SER A 3 -20.208 16.282 -14.053 1.00 0.00 O ATOM 23 CB SER A 3 -23.254 17.534 -14.885 1.00 0.00 C ATOM 24 OG SER A 3 -24.644 17.641 -14.633 1.00 0.00 O ATOM 0 H SER A 3 -21.399 17.884 -12.699 1.00 0.00 H new ATOM 0 HA SER A 3 -23.267 15.803 -13.613 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.796 18.522 -14.840 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.092 17.153 -15.893 1.00 0.00 H new ATOM 0 HG SER A 3 -25.051 18.240 -15.294 1.00 0.00 H new ATOM 30 N GLY A 4 -21.516 15.145 -15.487 1.00 0.00 N ATOM 31 CA GLY A 4 -20.391 14.504 -16.141 1.00 0.00 C ATOM 32 C GLY A 4 -19.379 13.959 -15.152 1.00 0.00 C ATOM 33 O GLY A 4 -18.178 14.190 -15.292 1.00 0.00 O ATOM 0 H GLY A 4 -22.431 14.890 -15.860 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.755 13.691 -16.769 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.901 15.221 -16.800 1.00 0.00 H new ATOM 37 N SER A 5 -19.865 13.236 -14.148 1.00 0.00 N ATOM 38 CA SER A 5 -18.995 12.662 -13.128 1.00 0.00 C ATOM 39 C SER A 5 -17.723 12.098 -13.755 1.00 0.00 C ATOM 40 O SER A 5 -16.616 12.364 -13.285 1.00 0.00 O ATOM 41 CB SER A 5 -19.730 11.562 -12.361 1.00 0.00 C ATOM 42 OG SER A 5 -20.940 12.049 -11.806 1.00 0.00 O ATOM 0 H SER A 5 -20.856 13.034 -14.019 1.00 0.00 H new ATOM 0 HA SER A 5 -18.717 13.455 -12.434 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.943 10.728 -13.030 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.090 11.178 -11.566 1.00 0.00 H new ATOM 0 HG SER A 5 -21.392 11.327 -11.322 1.00 0.00 H new ATOM 48 N SER A 6 -17.890 11.318 -14.818 1.00 0.00 N ATOM 49 CA SER A 6 -16.756 10.713 -15.507 1.00 0.00 C ATOM 50 C SER A 6 -15.674 11.750 -15.788 1.00 0.00 C ATOM 51 O SER A 6 -15.960 12.849 -16.262 1.00 0.00 O ATOM 52 CB SER A 6 -17.214 10.069 -16.817 1.00 0.00 C ATOM 53 OG SER A 6 -17.652 8.738 -16.605 1.00 0.00 O ATOM 0 H SER A 6 -18.799 11.090 -15.221 1.00 0.00 H new ATOM 0 HA SER A 6 -16.337 9.944 -14.859 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.023 10.657 -17.251 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.394 10.075 -17.535 1.00 0.00 H new ATOM 0 HG SER A 6 -17.941 8.349 -17.457 1.00 0.00 H new ATOM 59 N GLY A 7 -14.428 11.392 -15.492 1.00 0.00 N ATOM 60 CA GLY A 7 -13.321 12.302 -15.719 1.00 0.00 C ATOM 61 C GLY A 7 -12.065 11.882 -14.981 1.00 0.00 C ATOM 62 O GLY A 7 -10.974 11.869 -15.553 1.00 0.00 O ATOM 0 H GLY A 7 -14.166 10.488 -15.099 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.111 12.354 -16.787 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.608 13.304 -15.401 1.00 0.00 H new ATOM 66 N THR A 8 -12.216 11.540 -13.705 1.00 0.00 N ATOM 67 CA THR A 8 -11.085 11.120 -12.888 1.00 0.00 C ATOM 68 C THR A 8 -10.614 9.723 -13.275 1.00 0.00 C ATOM 69 O THR A 8 -11.415 8.870 -13.657 1.00 0.00 O ATOM 70 CB THR A 8 -11.440 11.132 -11.389 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.070 12.372 -11.045 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.196 10.936 -10.536 1.00 0.00 C ATOM 0 H THR A 8 -13.111 11.546 -13.215 1.00 0.00 H new ATOM 0 HA THR A 8 -10.282 11.834 -13.070 1.00 0.00 H new ATOM 0 HB THR A 8 -12.127 10.309 -11.195 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.294 12.371 -10.091 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.472 10.948 -9.482 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.735 9.979 -10.779 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.488 11.741 -10.735 1.00 0.00 H new ATOM 80 N LYS A 9 -9.309 9.495 -13.174 1.00 0.00 N ATOM 81 CA LYS A 9 -8.730 8.200 -13.512 1.00 0.00 C ATOM 82 C LYS A 9 -8.663 7.297 -12.285 1.00 0.00 C ATOM 83 O LYS A 9 -8.162 7.698 -11.235 1.00 0.00 O ATOM 84 CB LYS A 9 -7.330 8.382 -14.101 1.00 0.00 C ATOM 85 CG LYS A 9 -6.365 9.093 -13.168 1.00 0.00 C ATOM 86 CD LYS A 9 -5.355 9.926 -13.939 1.00 0.00 C ATOM 87 CE LYS A 9 -4.158 9.092 -14.370 1.00 0.00 C ATOM 88 NZ LYS A 9 -3.138 9.912 -15.081 1.00 0.00 N ATOM 0 H LYS A 9 -8.632 10.191 -12.861 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.371 7.727 -14.255 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.922 7.404 -14.355 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.406 8.947 -15.030 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.923 9.735 -12.487 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.841 8.358 -12.557 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.834 10.359 -14.818 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.017 10.756 -13.319 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.705 8.628 -13.494 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.493 8.285 -15.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.338 9.308 -15.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.563 10.335 -15.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.799 10.667 -14.451 1.00 0.00 H new ATOM 102 N GLU A 10 -9.169 6.076 -12.425 1.00 0.00 N ATOM 103 CA GLU A 10 -9.165 5.117 -11.327 1.00 0.00 C ATOM 104 C GLU A 10 -7.740 4.823 -10.867 1.00 0.00 C ATOM 105 O GLU A 10 -6.782 5.431 -11.345 1.00 0.00 O ATOM 106 CB GLU A 10 -9.853 3.818 -11.752 1.00 0.00 C ATOM 107 CG GLU A 10 -10.690 3.185 -10.653 1.00 0.00 C ATOM 108 CD GLU A 10 -12.139 3.628 -10.694 1.00 0.00 C ATOM 109 OE1 GLU A 10 -12.384 4.851 -10.766 1.00 0.00 O ATOM 110 OE2 GLU A 10 -13.029 2.753 -10.654 1.00 0.00 O ATOM 0 H GLU A 10 -9.587 5.728 -13.288 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.715 5.555 -10.494 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.491 4.019 -12.613 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.095 3.105 -12.077 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.643 2.100 -10.745 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.263 3.441 -9.683 1.00 0.00 H new ATOM 117 N LYS A 11 -7.607 3.885 -9.934 1.00 0.00 N ATOM 118 CA LYS A 11 -6.301 3.508 -9.408 1.00 0.00 C ATOM 119 C LYS A 11 -5.720 4.623 -8.544 1.00 0.00 C ATOM 120 O LYS A 11 -4.592 5.074 -8.745 1.00 0.00 O ATOM 121 CB LYS A 11 -5.340 3.185 -10.555 1.00 0.00 C ATOM 122 CG LYS A 11 -5.948 2.294 -11.624 1.00 0.00 C ATOM 123 CD LYS A 11 -4.896 1.418 -12.284 1.00 0.00 C ATOM 124 CE LYS A 11 -5.526 0.229 -12.993 1.00 0.00 C ATOM 125 NZ LYS A 11 -4.620 -0.344 -14.027 1.00 0.00 N ATOM 0 H LYS A 11 -8.389 3.372 -9.527 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.429 2.621 -8.788 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.010 4.117 -11.015 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.453 2.698 -10.149 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.720 1.665 -11.179 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.435 2.911 -12.379 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.326 2.010 -13.000 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.192 1.063 -11.531 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.775 -0.540 -12.262 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.461 0.538 -13.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.086 -1.152 -14.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.403 0.382 -14.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.738 -0.663 -13.578 1.00 0.00 H new ATOM 139 N PRO A 12 -6.506 5.078 -7.556 1.00 0.00 N ATOM 140 CA PRO A 12 -6.089 6.144 -6.640 1.00 0.00 C ATOM 141 C PRO A 12 -4.987 5.692 -5.688 1.00 0.00 C ATOM 142 O PRO A 12 -4.172 6.498 -5.239 1.00 0.00 O ATOM 143 CB PRO A 12 -7.369 6.464 -5.864 1.00 0.00 C ATOM 144 CG PRO A 12 -8.174 5.213 -5.927 1.00 0.00 C ATOM 145 CD PRO A 12 -7.861 4.586 -7.258 1.00 0.00 C ATOM 0 HA PRO A 12 -5.671 6.999 -7.172 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.148 6.741 -4.833 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.904 7.302 -6.311 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.916 4.541 -5.109 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.239 5.429 -5.838 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.891 3.498 -7.207 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.576 4.889 -8.023 1.00 0.00 H new ATOM 153 N TYR A 13 -4.969 4.399 -5.383 1.00 0.00 N ATOM 154 CA TYR A 13 -3.968 3.840 -4.482 1.00 0.00 C ATOM 155 C TYR A 13 -2.610 3.740 -5.171 1.00 0.00 C ATOM 156 O TYR A 13 -2.377 2.846 -5.985 1.00 0.00 O ATOM 157 CB TYR A 13 -4.406 2.459 -3.992 1.00 0.00 C ATOM 158 CG TYR A 13 -5.470 2.507 -2.918 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.452 3.490 -2.930 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.491 1.571 -1.892 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.426 3.538 -1.950 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.462 1.611 -0.909 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.426 2.596 -0.943 1.00 0.00 C ATOM 164 OH TYR A 13 -8.394 2.640 0.035 1.00 0.00 O ATOM 0 H TYR A 13 -5.636 3.718 -5.746 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.873 4.508 -3.626 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.782 1.885 -4.839 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.536 1.927 -3.607 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.454 4.229 -3.718 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.736 0.799 -1.862 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.182 4.309 -1.973 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.465 0.875 -0.119 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.253 1.906 0.668 1.00 0.00 H new ATOM 174 N LYS A 14 -1.716 4.665 -4.838 1.00 0.00 N ATOM 175 CA LYS A 14 -0.380 4.682 -5.421 1.00 0.00 C ATOM 176 C LYS A 14 0.647 4.118 -4.444 1.00 0.00 C ATOM 177 O LYS A 14 0.618 4.422 -3.251 1.00 0.00 O ATOM 178 CB LYS A 14 0.008 6.109 -5.816 1.00 0.00 C ATOM 179 CG LYS A 14 1.497 6.291 -6.055 1.00 0.00 C ATOM 180 CD LYS A 14 1.773 7.454 -6.994 1.00 0.00 C ATOM 181 CE LYS A 14 3.257 7.781 -7.055 1.00 0.00 C ATOM 182 NZ LYS A 14 3.506 9.120 -7.655 1.00 0.00 N ATOM 0 H LYS A 14 -1.893 5.413 -4.167 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.392 4.054 -6.312 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.533 6.386 -6.721 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.312 6.794 -5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.001 6.463 -5.104 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.913 5.376 -6.476 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.412 7.210 -7.993 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.219 8.332 -6.660 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.677 7.750 -6.050 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.773 7.019 -7.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.529 9.305 -7.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.128 9.142 -8.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.035 9.850 -7.083 1.00 0.00 H new ATOM 196 N CYS A 15 1.556 3.295 -4.958 1.00 0.00 N ATOM 197 CA CYS A 15 2.593 2.689 -4.133 1.00 0.00 C ATOM 198 C CYS A 15 3.647 3.720 -3.739 1.00 0.00 C ATOM 199 O CYS A 15 4.328 4.285 -4.596 1.00 0.00 O ATOM 200 CB CYS A 15 3.253 1.527 -4.878 1.00 0.00 C ATOM 201 SG CYS A 15 4.478 0.610 -3.890 1.00 0.00 S ATOM 0 H CYS A 15 1.595 3.033 -5.943 1.00 0.00 H new ATOM 0 HA CYS A 15 2.124 2.310 -3.225 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.478 0.835 -5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.740 1.913 -5.773 1.00 0.00 H new ATOM 206 N TYR A 16 3.777 3.958 -2.439 1.00 0.00 N ATOM 207 CA TYR A 16 4.747 4.922 -1.932 1.00 0.00 C ATOM 208 C TYR A 16 6.143 4.310 -1.874 1.00 0.00 C ATOM 209 O TYR A 16 7.047 4.861 -1.246 1.00 0.00 O ATOM 210 CB TYR A 16 4.333 5.410 -0.543 1.00 0.00 C ATOM 211 CG TYR A 16 2.864 5.751 -0.433 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.241 6.541 -1.391 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.100 5.284 0.629 1.00 0.00 C ATOM 214 CE1 TYR A 16 0.899 6.855 -1.295 1.00 0.00 C ATOM 215 CE2 TYR A 16 0.757 5.593 0.732 1.00 0.00 C ATOM 216 CZ TYR A 16 0.162 6.379 -0.232 1.00 0.00 C ATOM 217 OH TYR A 16 -1.175 6.689 -0.132 1.00 0.00 O ATOM 0 H TYR A 16 3.223 3.497 -1.717 1.00 0.00 H new ATOM 0 HA TYR A 16 4.770 5.771 -2.616 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.574 4.640 0.190 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.922 6.291 -0.286 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.816 6.916 -2.225 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.563 4.669 1.387 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.430 7.470 -2.049 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.177 5.221 1.563 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.548 6.274 0.674 1.00 0.00 H new ATOM 227 N GLU A 17 6.311 3.169 -2.534 1.00 0.00 N ATOM 228 CA GLU A 17 7.597 2.482 -2.557 1.00 0.00 C ATOM 229 C GLU A 17 8.284 2.660 -3.908 1.00 0.00 C ATOM 230 O GLU A 17 9.479 2.949 -3.976 1.00 0.00 O ATOM 231 CB GLU A 17 7.410 0.993 -2.260 1.00 0.00 C ATOM 232 CG GLU A 17 6.544 0.719 -1.042 1.00 0.00 C ATOM 233 CD GLU A 17 6.873 -0.604 -0.377 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.850 -0.652 0.399 1.00 0.00 O ATOM 235 OE2 GLU A 17 6.153 -1.591 -0.634 1.00 0.00 O ATOM 0 H GLU A 17 5.573 2.701 -3.060 1.00 0.00 H new ATOM 0 HA GLU A 17 8.229 2.922 -1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.962 0.511 -3.129 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.388 0.535 -2.110 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.673 1.526 -0.321 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.495 0.721 -1.339 1.00 0.00 H new ATOM 242 N CYS A 18 7.520 2.485 -4.981 1.00 0.00 N ATOM 243 CA CYS A 18 8.054 2.624 -6.331 1.00 0.00 C ATOM 244 C CYS A 18 7.319 3.722 -7.095 1.00 0.00 C ATOM 245 O CYS A 18 7.924 4.473 -7.859 1.00 0.00 O ATOM 246 CB CYS A 18 7.941 1.299 -7.086 1.00 0.00 C ATOM 247 SG CYS A 18 6.228 0.779 -7.424 1.00 0.00 S ATOM 0 H CYS A 18 6.529 2.247 -4.942 1.00 0.00 H new ATOM 0 HA CYS A 18 9.105 2.901 -6.253 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.476 1.385 -8.032 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.438 0.520 -6.508 1.00 0.00 H new ATOM 252 N GLY A 19 6.009 3.809 -6.883 1.00 0.00 N ATOM 253 CA GLY A 19 5.213 4.817 -7.558 1.00 0.00 C ATOM 254 C GLY A 19 4.116 4.213 -8.413 1.00 0.00 C ATOM 255 O GLY A 19 3.546 4.886 -9.271 1.00 0.00 O ATOM 0 H GLY A 19 5.485 3.199 -6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.768 5.480 -6.817 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.862 5.429 -8.184 1.00 0.00 H new ATOM 259 N LYS A 20 3.821 2.939 -8.179 1.00 0.00 N ATOM 260 CA LYS A 20 2.785 2.243 -8.933 1.00 0.00 C ATOM 261 C LYS A 20 1.397 2.726 -8.526 1.00 0.00 C ATOM 262 O LYS A 20 1.261 3.610 -7.681 1.00 0.00 O ATOM 263 CB LYS A 20 2.895 0.732 -8.715 1.00 0.00 C ATOM 264 CG LYS A 20 3.947 0.067 -9.586 1.00 0.00 C ATOM 265 CD LYS A 20 3.447 -0.139 -11.006 1.00 0.00 C ATOM 266 CE LYS A 20 4.237 -1.224 -11.723 1.00 0.00 C ATOM 267 NZ LYS A 20 5.566 -0.733 -12.180 1.00 0.00 N ATOM 0 H LYS A 20 4.285 2.367 -7.473 1.00 0.00 H new ATOM 0 HA LYS A 20 2.931 2.463 -9.990 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.128 0.540 -7.668 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.927 0.273 -8.915 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.848 0.680 -9.602 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.224 -0.895 -9.154 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.391 -0.409 -10.986 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.526 0.796 -11.560 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.374 -2.074 -11.055 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.667 -1.581 -12.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.073 -1.502 -12.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.435 0.062 -12.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.120 -0.416 -11.359 1.00 0.00 H new ATOM 281 N ALA A 21 0.370 2.139 -9.131 1.00 0.00 N ATOM 282 CA ALA A 21 -1.008 2.508 -8.828 1.00 0.00 C ATOM 283 C ALA A 21 -1.905 1.277 -8.766 1.00 0.00 C ATOM 284 O ALA A 21 -1.586 0.234 -9.338 1.00 0.00 O ATOM 285 CB ALA A 21 -1.530 3.492 -9.864 1.00 0.00 C ATOM 0 H ALA A 21 0.466 1.406 -9.834 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.023 2.986 -7.848 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.560 3.759 -9.626 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.912 4.390 -9.857 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.493 3.033 -10.852 1.00 0.00 H new ATOM 291 N PHE A 22 -3.027 1.403 -8.066 1.00 0.00 N ATOM 292 CA PHE A 22 -3.970 0.299 -7.928 1.00 0.00 C ATOM 293 C PHE A 22 -5.338 0.805 -7.481 1.00 0.00 C ATOM 294 O PHE A 22 -5.458 1.900 -6.930 1.00 0.00 O ATOM 295 CB PHE A 22 -3.441 -0.728 -6.925 1.00 0.00 C ATOM 296 CG PHE A 22 -1.999 -1.089 -7.140 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.989 -0.311 -6.597 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.654 -2.204 -7.885 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.340 -0.640 -6.792 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.328 -2.538 -8.084 1.00 0.00 C ATOM 301 CZ PHE A 22 0.670 -1.755 -7.538 1.00 0.00 C ATOM 0 H PHE A 22 -3.306 2.258 -7.585 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.079 -0.177 -8.902 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.562 -0.334 -5.916 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.047 -1.632 -6.989 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.243 0.562 -6.015 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.430 -2.820 -8.315 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.118 -0.027 -6.362 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.072 -3.411 -8.666 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.707 -2.014 -7.694 1.00 0.00 H new ATOM 311 N ARG A 23 -6.368 0.001 -7.723 1.00 0.00 N ATOM 312 CA ARG A 23 -7.729 0.367 -7.348 1.00 0.00 C ATOM 313 C ARG A 23 -7.981 0.079 -5.871 1.00 0.00 C ATOM 314 O ARG A 23 -8.296 0.982 -5.095 1.00 0.00 O ATOM 315 CB ARG A 23 -8.740 -0.394 -8.207 1.00 0.00 C ATOM 316 CG ARG A 23 -8.516 -0.227 -9.702 1.00 0.00 C ATOM 317 CD ARG A 23 -9.786 -0.510 -10.490 1.00 0.00 C ATOM 318 NE ARG A 23 -9.837 0.249 -11.736 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.617 -0.074 -12.762 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.406 -1.136 -12.690 1.00 0.00 N ATOM 321 NH2 ARG A 23 -10.608 0.667 -13.863 1.00 0.00 N ATOM 0 H ARG A 23 -6.286 -0.909 -8.177 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.851 1.437 -7.518 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.692 -1.454 -7.957 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.745 -0.053 -7.958 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.176 0.788 -9.909 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.725 -0.901 -10.030 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.845 -1.576 -10.712 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.654 -0.263 -9.879 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.241 1.072 -11.824 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.416 -1.708 -11.845 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.004 -1.382 -13.479 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.002 1.485 -13.922 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.207 0.418 -14.650 1.00 0.00 H new ATOM 335 N THR A 24 -7.843 -1.187 -5.488 1.00 0.00 N ATOM 336 CA THR A 24 -8.057 -1.595 -4.106 1.00 0.00 C ATOM 337 C THR A 24 -6.734 -1.876 -3.403 1.00 0.00 C ATOM 338 O THR A 24 -5.736 -2.203 -4.046 1.00 0.00 O ATOM 339 CB THR A 24 -8.946 -2.851 -4.022 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.195 -4.009 -4.403 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.165 -2.712 -4.922 1.00 0.00 C ATOM 0 H THR A 24 -7.584 -1.947 -6.117 1.00 0.00 H new ATOM 0 HA THR A 24 -8.561 -0.767 -3.608 1.00 0.00 H new ATOM 0 HB THR A 24 -9.285 -2.961 -2.992 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.766 -4.803 -4.345 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.778 -3.610 -4.846 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.750 -1.847 -4.611 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.842 -2.579 -5.954 1.00 0.00 H new ATOM 349 N ARG A 25 -6.732 -1.746 -2.081 1.00 0.00 N ATOM 350 CA ARG A 25 -5.530 -1.985 -1.291 1.00 0.00 C ATOM 351 C ARG A 25 -4.882 -3.311 -1.676 1.00 0.00 C ATOM 352 O ARG A 25 -3.730 -3.349 -2.108 1.00 0.00 O ATOM 353 CB ARG A 25 -5.866 -1.983 0.201 1.00 0.00 C ATOM 354 CG ARG A 25 -4.656 -2.189 1.098 1.00 0.00 C ATOM 355 CD ARG A 25 -3.695 -1.014 1.016 1.00 0.00 C ATOM 356 NE ARG A 25 -2.525 -1.203 1.869 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.793 -0.202 2.345 1.00 0.00 C ATOM 358 NH1 ARG A 25 -2.109 1.052 2.054 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.742 -0.454 3.115 1.00 0.00 N ATOM 0 H ARG A 25 -7.549 -1.476 -1.534 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.823 -1.181 -1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.340 -1.035 0.457 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.595 -2.768 0.402 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.984 -2.321 2.129 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.139 -3.104 0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.373 -0.881 -0.017 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.213 -0.101 1.309 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.255 -2.156 2.113 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.916 1.251 1.463 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.545 1.818 2.421 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.495 -1.417 3.342 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.181 0.316 3.480 1.00 0.00 H new ATOM 373 N SER A 26 -5.630 -4.398 -1.516 1.00 0.00 N ATOM 374 CA SER A 26 -5.127 -5.728 -1.842 1.00 0.00 C ATOM 375 C SER A 26 -4.326 -5.702 -3.141 1.00 0.00 C ATOM 376 O SER A 26 -3.245 -6.282 -3.228 1.00 0.00 O ATOM 377 CB SER A 26 -6.286 -6.719 -1.964 1.00 0.00 C ATOM 378 OG SER A 26 -5.838 -8.051 -1.781 1.00 0.00 O ATOM 0 H SER A 26 -6.587 -4.384 -1.163 1.00 0.00 H new ATOM 0 HA SER A 26 -4.468 -6.048 -1.035 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.050 -6.484 -1.223 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.752 -6.620 -2.944 1.00 0.00 H new ATOM 0 HG SER A 26 -6.597 -8.665 -1.862 1.00 0.00 H new ATOM 384 N ASN A 27 -4.866 -5.023 -4.148 1.00 0.00 N ATOM 385 CA ASN A 27 -4.204 -4.921 -5.443 1.00 0.00 C ATOM 386 C ASN A 27 -2.884 -4.164 -5.321 1.00 0.00 C ATOM 387 O ASN A 27 -1.922 -4.453 -6.034 1.00 0.00 O ATOM 388 CB ASN A 27 -5.115 -4.220 -6.452 1.00 0.00 C ATOM 389 CG ASN A 27 -4.692 -4.471 -7.886 1.00 0.00 C ATOM 390 OD1 ASN A 27 -3.524 -4.745 -8.161 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.643 -4.379 -8.808 1.00 0.00 N ATOM 0 H ASN A 27 -5.760 -4.535 -4.092 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.993 -5.931 -5.795 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.140 -4.565 -6.313 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.110 -3.148 -6.257 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.418 -4.538 -9.790 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.598 -4.149 -8.534 1.00 0.00 H new ATOM 398 N LEU A 28 -2.846 -3.196 -4.412 1.00 0.00 N ATOM 399 CA LEU A 28 -1.645 -2.398 -4.195 1.00 0.00 C ATOM 400 C LEU A 28 -0.629 -3.160 -3.351 1.00 0.00 C ATOM 401 O LEU A 28 0.490 -3.424 -3.793 1.00 0.00 O ATOM 402 CB LEU A 28 -2.003 -1.077 -3.512 1.00 0.00 C ATOM 403 CG LEU A 28 -0.904 -0.442 -2.659 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.323 -0.142 -3.506 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.414 0.825 -1.988 1.00 0.00 C ATOM 0 H LEU A 28 -3.633 -2.945 -3.814 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.198 -2.189 -5.167 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.297 -0.362 -4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.875 -1.243 -2.880 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.619 -1.151 -1.882 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.094 0.309 -2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.702 -1.068 -3.938 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.053 0.548 -4.306 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.618 1.263 -1.385 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.727 1.539 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.262 0.582 -1.348 1.00 0.00 H new ATOM 417 N THR A 29 -1.027 -3.515 -2.133 1.00 0.00 N ATOM 418 CA THR A 29 -0.152 -4.249 -1.227 1.00 0.00 C ATOM 419 C THR A 29 0.437 -5.479 -1.908 1.00 0.00 C ATOM 420 O THR A 29 1.648 -5.703 -1.869 1.00 0.00 O ATOM 421 CB THR A 29 -0.902 -4.690 0.044 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.282 -3.542 0.812 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.037 -5.610 0.892 1.00 0.00 C ATOM 0 H THR A 29 -1.950 -3.306 -1.751 1.00 0.00 H new ATOM 0 HA THR A 29 0.654 -3.571 -0.947 1.00 0.00 H new ATOM 0 HB THR A 29 -1.795 -5.236 -0.259 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.007 -3.667 1.744 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.588 -5.908 1.784 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.226 -6.497 0.315 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.872 -5.086 1.186 1.00 0.00 H new ATOM 431 N THR A 30 -0.425 -6.275 -2.532 1.00 0.00 N ATOM 432 CA THR A 30 0.010 -7.483 -3.221 1.00 0.00 C ATOM 433 C THR A 30 1.258 -7.220 -4.056 1.00 0.00 C ATOM 434 O THR A 30 2.093 -8.107 -4.240 1.00 0.00 O ATOM 435 CB THR A 30 -1.098 -8.038 -4.136 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.106 -8.682 -3.348 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.525 -9.025 -5.142 1.00 0.00 C ATOM 0 H THR A 30 -1.430 -6.104 -2.574 1.00 0.00 H new ATOM 0 HA THR A 30 0.239 -8.220 -2.452 1.00 0.00 H new ATOM 0 HB THR A 30 -1.541 -7.205 -4.681 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.758 -8.017 -3.044 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.326 -9.404 -5.777 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.221 -8.524 -5.759 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.059 -9.856 -4.612 1.00 0.00 H new ATOM 445 N HIS A 31 1.381 -5.996 -4.560 1.00 0.00 N ATOM 446 CA HIS A 31 2.529 -5.616 -5.375 1.00 0.00 C ATOM 447 C HIS A 31 3.661 -5.082 -4.503 1.00 0.00 C ATOM 448 O HIS A 31 4.837 -5.282 -4.807 1.00 0.00 O ATOM 449 CB HIS A 31 2.123 -4.562 -6.406 1.00 0.00 C ATOM 450 CG HIS A 31 3.230 -3.620 -6.767 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.108 -3.852 -7.804 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.598 -2.436 -6.222 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.969 -2.854 -7.881 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.681 -1.981 -6.933 1.00 0.00 N ATOM 0 H HIS A 31 0.699 -5.250 -4.418 1.00 0.00 H new ATOM 0 HA HIS A 31 2.884 -6.505 -5.896 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.775 -5.064 -7.309 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.282 -3.989 -6.016 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.095 -4.668 -8.416 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.128 -1.942 -5.385 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.772 -2.767 -8.598 1.00 0.00 H new ATOM 462 N GLN A 32 3.298 -4.404 -3.420 1.00 0.00 N ATOM 463 CA GLN A 32 4.285 -3.840 -2.506 1.00 0.00 C ATOM 464 C GLN A 32 5.175 -4.934 -1.924 1.00 0.00 C ATOM 465 O GLN A 32 6.250 -4.656 -1.392 1.00 0.00 O ATOM 466 CB GLN A 32 3.588 -3.079 -1.376 1.00 0.00 C ATOM 467 CG GLN A 32 2.890 -1.810 -1.838 1.00 0.00 C ATOM 468 CD GLN A 32 2.890 -0.726 -0.778 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.926 -0.418 -0.187 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.724 -0.140 -0.530 1.00 0.00 N ATOM 0 H GLN A 32 2.329 -4.232 -3.153 1.00 0.00 H new ATOM 0 HA GLN A 32 4.911 -3.148 -3.069 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.856 -3.735 -0.904 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.324 -2.822 -0.614 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.382 -1.435 -2.736 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.862 -2.045 -2.112 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.890 -0.426 -1.043 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.663 0.596 0.173 1.00 0.00 H new ATOM 479 N VAL A 33 4.720 -6.178 -2.030 1.00 0.00 N ATOM 480 CA VAL A 33 5.476 -7.314 -1.515 1.00 0.00 C ATOM 481 C VAL A 33 6.900 -7.318 -2.059 1.00 0.00 C ATOM 482 O VAL A 33 7.831 -7.764 -1.386 1.00 0.00 O ATOM 483 CB VAL A 33 4.797 -8.649 -1.875 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.548 -9.816 -1.251 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.342 -8.643 -1.432 1.00 0.00 C ATOM 0 H VAL A 33 3.832 -6.425 -2.467 1.00 0.00 H new ATOM 0 HA VAL A 33 5.505 -7.210 -0.430 1.00 0.00 H new ATOM 0 HB VAL A 33 4.823 -8.769 -2.958 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.054 -10.750 -1.516 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.573 -9.829 -1.622 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.556 -9.705 -0.167 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.878 -9.594 -1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.291 -8.500 -0.353 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.813 -7.831 -1.931 1.00 0.00 H new ATOM 495 N ILE A 34 7.063 -6.819 -3.279 1.00 0.00 N ATOM 496 CA ILE A 34 8.375 -6.763 -3.912 1.00 0.00 C ATOM 497 C ILE A 34 9.337 -5.893 -3.110 1.00 0.00 C ATOM 498 O ILE A 34 10.553 -6.078 -3.167 1.00 0.00 O ATOM 499 CB ILE A 34 8.284 -6.217 -5.349 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.877 -4.742 -5.333 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.295 -7.036 -6.165 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.621 -4.171 -6.710 1.00 0.00 C ATOM 0 H ILE A 34 6.303 -6.448 -3.849 1.00 0.00 H new ATOM 0 HA ILE A 34 8.753 -7.785 -3.943 1.00 0.00 H new ATOM 0 HB ILE A 34 9.266 -6.298 -5.816 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.977 -4.628 -4.728 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.662 -4.162 -4.848 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.242 -6.638 -7.178 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.624 -8.075 -6.200 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.310 -6.983 -5.702 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.337 -3.122 -6.622 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.526 -4.253 -7.312 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.815 -4.726 -7.190 1.00 0.00 H new ATOM 514 N HIS A 35 8.783 -4.946 -2.360 1.00 0.00 N ATOM 515 CA HIS A 35 9.592 -4.048 -1.543 1.00 0.00 C ATOM 516 C HIS A 35 9.753 -4.598 -0.129 1.00 0.00 C ATOM 517 O HIS A 35 10.540 -4.080 0.665 1.00 0.00 O ATOM 518 CB HIS A 35 8.956 -2.658 -1.493 1.00 0.00 C ATOM 519 CG HIS A 35 8.695 -2.070 -2.845 1.00 0.00 C ATOM 520 ND1 HIS A 35 9.701 -1.684 -3.705 1.00 0.00 N ATOM 521 CD2 HIS A 35 7.532 -1.804 -3.485 1.00 0.00 C ATOM 522 CE1 HIS A 35 9.169 -1.204 -4.815 1.00 0.00 C ATOM 523 NE2 HIS A 35 7.854 -1.266 -4.707 1.00 0.00 N ATOM 0 H HIS A 35 7.778 -4.780 -2.301 1.00 0.00 H new ATOM 0 HA HIS A 35 10.579 -3.971 -1.999 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.016 -2.717 -0.944 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.610 -1.988 -0.935 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.700 -1.758 -3.514 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.537 -1.982 -3.105 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.716 -0.825 -5.666 1.00 0.00 H new ATOM 531 N THR A 36 9.003 -5.650 0.181 1.00 0.00 N ATOM 532 CA THR A 36 9.061 -6.269 1.499 1.00 0.00 C ATOM 533 C THR A 36 10.107 -7.377 1.541 1.00 0.00 C ATOM 534 O THR A 36 9.885 -8.431 2.136 1.00 0.00 O ATOM 535 CB THR A 36 7.695 -6.853 1.907 1.00 0.00 C ATOM 536 OG1 THR A 36 7.497 -8.123 1.277 1.00 0.00 O ATOM 537 CG2 THR A 36 6.566 -5.909 1.521 1.00 0.00 C ATOM 0 H THR A 36 8.347 -6.092 -0.464 1.00 0.00 H new ATOM 0 HA THR A 36 9.338 -5.485 2.204 1.00 0.00 H new ATOM 0 HB THR A 36 7.688 -6.980 2.990 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.467 -8.005 0.305 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.611 -6.343 1.819 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.703 -4.952 2.025 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.573 -5.755 0.442 1.00 0.00 H new ATOM 545 N GLY A 37 11.249 -7.131 0.906 1.00 0.00 N ATOM 546 CA GLY A 37 12.312 -8.118 0.883 1.00 0.00 C ATOM 547 C GLY A 37 13.316 -7.864 -0.224 1.00 0.00 C ATOM 548 O GLY A 37 13.107 -6.997 -1.072 1.00 0.00 O ATOM 0 H GLY A 37 11.457 -6.266 0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.827 -8.115 1.844 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.879 -9.110 0.756 1.00 0.00 H new ATOM 552 N GLU A 38 14.409 -8.620 -0.216 1.00 0.00 N ATOM 553 CA GLU A 38 15.449 -8.470 -1.227 1.00 0.00 C ATOM 554 C GLU A 38 15.884 -9.829 -1.766 1.00 0.00 C ATOM 555 O GLU A 38 16.326 -10.697 -1.013 1.00 0.00 O ATOM 556 CB GLU A 38 16.655 -7.731 -0.643 1.00 0.00 C ATOM 557 CG GLU A 38 17.429 -6.922 -1.670 1.00 0.00 C ATOM 558 CD GLU A 38 16.544 -5.971 -2.452 1.00 0.00 C ATOM 559 OE1 GLU A 38 16.005 -6.387 -3.498 1.00 0.00 O ATOM 560 OE2 GLU A 38 16.390 -4.811 -2.016 1.00 0.00 O ATOM 0 H GLU A 38 14.597 -9.342 0.479 1.00 0.00 H new ATOM 0 HA GLU A 38 15.038 -7.887 -2.051 1.00 0.00 H new ATOM 0 HB2 GLU A 38 16.313 -7.065 0.149 1.00 0.00 H new ATOM 0 HB3 GLU A 38 17.327 -8.456 -0.183 1.00 0.00 H new ATOM 0 HG2 GLU A 38 18.210 -6.353 -1.165 1.00 0.00 H new ATOM 0 HG3 GLU A 38 17.926 -7.601 -2.362 1.00 0.00 H new ATOM 567 N LYS A 39 15.756 -10.007 -3.077 1.00 0.00 N ATOM 568 CA LYS A 39 16.135 -11.259 -3.720 1.00 0.00 C ATOM 569 C LYS A 39 17.498 -11.733 -3.226 1.00 0.00 C ATOM 570 O LYS A 39 18.468 -10.975 -3.230 1.00 0.00 O ATOM 571 CB LYS A 39 16.163 -11.088 -5.241 1.00 0.00 C ATOM 572 CG LYS A 39 16.015 -12.393 -6.003 1.00 0.00 C ATOM 573 CD LYS A 39 14.570 -12.863 -6.028 1.00 0.00 C ATOM 574 CE LYS A 39 14.478 -14.378 -6.116 1.00 0.00 C ATOM 575 NZ LYS A 39 13.120 -14.873 -5.757 1.00 0.00 N ATOM 0 H LYS A 39 15.392 -9.299 -3.715 1.00 0.00 H new ATOM 0 HA LYS A 39 15.391 -12.012 -3.459 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.361 -10.411 -5.537 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.102 -10.614 -5.528 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.374 -12.262 -7.024 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.639 -13.158 -5.541 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.059 -12.518 -5.129 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.056 -12.416 -6.879 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.726 -14.699 -7.128 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.216 -14.826 -5.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.098 -15.910 -5.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.893 -14.589 -4.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.419 -14.466 -6.408 1.00 0.00 H new ATOM 589 N ARG A 40 17.565 -12.992 -2.803 1.00 0.00 N ATOM 590 CA ARG A 40 18.809 -13.566 -2.307 1.00 0.00 C ATOM 591 C ARG A 40 19.501 -14.384 -3.393 1.00 0.00 C ATOM 592 O ARG A 40 18.869 -15.191 -4.074 1.00 0.00 O ATOM 593 CB ARG A 40 18.538 -14.446 -1.085 1.00 0.00 C ATOM 594 CG ARG A 40 19.748 -14.626 -0.184 1.00 0.00 C ATOM 595 CD ARG A 40 19.548 -15.773 0.795 1.00 0.00 C ATOM 596 NE ARG A 40 18.791 -15.360 1.974 1.00 0.00 N ATOM 597 CZ ARG A 40 19.344 -14.792 3.040 1.00 0.00 C ATOM 598 NH1 ARG A 40 20.651 -14.571 3.075 1.00 0.00 N ATOM 599 NH2 ARG A 40 18.590 -14.444 4.075 1.00 0.00 N ATOM 0 H ARG A 40 16.772 -13.633 -2.794 1.00 0.00 H new ATOM 0 HA ARG A 40 19.468 -12.747 -2.018 1.00 0.00 H new ATOM 0 HB2 ARG A 40 17.726 -14.008 -0.505 1.00 0.00 H new ATOM 0 HB3 ARG A 40 18.197 -15.425 -1.421 1.00 0.00 H new ATOM 0 HG2 ARG A 40 20.632 -14.816 -0.793 1.00 0.00 H new ATOM 0 HG3 ARG A 40 19.933 -13.704 0.367 1.00 0.00 H new ATOM 0 HD2 ARG A 40 19.025 -16.589 0.296 1.00 0.00 H new ATOM 0 HD3 ARG A 40 20.519 -16.159 1.105 1.00 0.00 H new ATOM 0 HE ARG A 40 17.783 -15.516 1.979 1.00 0.00 H new ATOM 0 HH11 ARG A 40 21.235 -14.837 2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 40 21.073 -14.135 3.895 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.584 -14.613 4.053 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.016 -14.008 4.893 1.00 0.00 H new ATOM 613 N SER A 41 20.804 -14.170 -3.548 1.00 0.00 N ATOM 614 CA SER A 41 21.582 -14.884 -4.554 1.00 0.00 C ATOM 615 C SER A 41 21.915 -16.296 -4.082 1.00 0.00 C ATOM 616 O SER A 41 22.566 -16.481 -3.055 1.00 0.00 O ATOM 617 CB SER A 41 22.870 -14.122 -4.869 1.00 0.00 C ATOM 618 OG SER A 41 23.787 -14.202 -3.792 1.00 0.00 O ATOM 0 H SER A 41 21.343 -13.508 -2.990 1.00 0.00 H new ATOM 0 HA SER A 41 20.980 -14.955 -5.460 1.00 0.00 H new ATOM 0 HB2 SER A 41 23.327 -14.531 -5.770 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.637 -13.077 -5.075 1.00 0.00 H new ATOM 0 HG SER A 41 23.551 -14.960 -3.217 1.00 0.00 H new ATOM 624 N GLY A 42 21.462 -17.289 -4.841 1.00 0.00 N ATOM 625 CA GLY A 42 21.722 -18.672 -4.485 1.00 0.00 C ATOM 626 C GLY A 42 21.826 -19.574 -5.699 1.00 0.00 C ATOM 627 O GLY A 42 22.217 -19.145 -6.785 1.00 0.00 O ATOM 0 H GLY A 42 20.920 -17.161 -5.695 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.649 -18.729 -3.914 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.924 -19.033 -3.835 1.00 0.00 H new ATOM 631 N PRO A 43 21.473 -20.855 -5.521 1.00 0.00 N ATOM 632 CA PRO A 43 21.521 -21.847 -6.600 1.00 0.00 C ATOM 633 C PRO A 43 20.458 -21.598 -7.664 1.00 0.00 C ATOM 634 O PRO A 43 19.667 -20.661 -7.558 1.00 0.00 O ATOM 635 CB PRO A 43 21.257 -23.170 -5.878 1.00 0.00 C ATOM 636 CG PRO A 43 20.487 -22.790 -4.660 1.00 0.00 C ATOM 637 CD PRO A 43 20.997 -21.435 -4.254 1.00 0.00 C ATOM 0 HA PRO A 43 22.470 -21.821 -7.136 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.690 -23.858 -6.506 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.189 -23.671 -5.617 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.418 -22.758 -4.869 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.635 -23.518 -3.862 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.211 -20.828 -3.805 1.00 0.00 H new ATOM 0 HD3 PRO A 43 21.800 -21.511 -3.520 1.00 0.00 H new ATOM 645 N SER A 44 20.445 -22.444 -8.690 1.00 0.00 N ATOM 646 CA SER A 44 19.480 -22.314 -9.775 1.00 0.00 C ATOM 647 C SER A 44 18.052 -22.340 -9.239 1.00 0.00 C ATOM 648 O SER A 44 17.821 -22.657 -8.072 1.00 0.00 O ATOM 649 CB SER A 44 19.674 -23.437 -10.796 1.00 0.00 C ATOM 650 OG SER A 44 19.043 -23.123 -12.025 1.00 0.00 O ATOM 0 H SER A 44 21.092 -23.226 -8.792 1.00 0.00 H new ATOM 0 HA SER A 44 19.648 -21.355 -10.264 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.739 -23.602 -10.962 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.265 -24.367 -10.401 1.00 0.00 H new ATOM 0 HG SER A 44 19.183 -23.855 -12.661 1.00 0.00 H new ATOM 656 N SER A 45 17.096 -22.005 -10.100 1.00 0.00 N ATOM 657 CA SER A 45 15.691 -21.987 -9.713 1.00 0.00 C ATOM 658 C SER A 45 14.837 -22.739 -10.730 1.00 0.00 C ATOM 659 O SER A 45 14.084 -23.645 -10.376 1.00 0.00 O ATOM 660 CB SER A 45 15.195 -20.545 -9.581 1.00 0.00 C ATOM 661 OG SER A 45 14.106 -20.461 -8.679 1.00 0.00 O ATOM 0 H SER A 45 17.270 -21.742 -11.070 1.00 0.00 H new ATOM 0 HA SER A 45 15.599 -22.486 -8.748 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.008 -19.908 -9.234 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.891 -20.171 -10.559 1.00 0.00 H new ATOM 0 HG SER A 45 13.809 -19.530 -8.611 1.00 0.00 H new ATOM 667 N GLY A 46 14.961 -22.355 -11.997 1.00 0.00 N ATOM 668 CA GLY A 46 14.196 -23.002 -13.046 1.00 0.00 C ATOM 669 C GLY A 46 14.164 -24.510 -12.895 1.00 0.00 C ATOM 670 O GLY A 46 14.273 -25.215 -13.896 1.00 0.00 O ATOM 0 H GLY A 46 15.578 -21.607 -12.315 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.176 -22.617 -13.037 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.625 -22.746 -14.015 1.00 0.00 H new TER 674 GLY A 46 HETATM 675 ZN ZN A 201 5.760 -0.506 -5.489 1.00 0.00 ZN