USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 310 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 51:sc= 0.0361 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -1.67 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.27) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0545 K(o=-0.054,f=-0.8) USER MOD Single : A 33 ASN : amide:sc= -2.09 K(o=-2.1,f=-0.51) USER MOD Single : A 39 LYS NZ :NH3+ -163:sc= -0.0464 (180deg=-0.327) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -3:sc= 0.67 USER MOD Single : A 45 SER OG : rot 51:sc= -0.155 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.646 29.326 -32.134 1.00 0.00 N ATOM 2 CA GLY A 1 -13.980 28.792 -30.827 1.00 0.00 C ATOM 3 C GLY A 1 -14.351 27.323 -30.878 1.00 0.00 C ATOM 4 O GLY A 1 -15.369 26.953 -31.462 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.400 30.333 -32.045 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.836 28.805 -32.525 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.463 29.224 -32.770 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.132 28.926 -30.156 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.811 29.359 -30.408 1.00 0.00 H new ATOM 8 N SER A 2 -13.522 26.484 -30.267 1.00 0.00 N ATOM 9 CA SER A 2 -13.765 25.046 -30.250 1.00 0.00 C ATOM 10 C SER A 2 -13.564 24.477 -28.848 1.00 0.00 C ATOM 11 O SER A 2 -12.969 25.122 -27.984 1.00 0.00 O ATOM 12 CB SER A 2 -12.836 24.338 -31.237 1.00 0.00 C ATOM 13 OG SER A 2 -11.478 24.504 -30.868 1.00 0.00 O ATOM 0 H SER A 2 -12.676 26.775 -29.777 1.00 0.00 H new ATOM 0 HA SER A 2 -14.799 24.875 -30.549 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.079 23.276 -31.272 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.995 24.735 -32.240 1.00 0.00 H new ATOM 0 HG SER A 2 -10.905 24.041 -31.514 1.00 0.00 H new ATOM 19 N SER A 3 -14.065 23.266 -28.630 1.00 0.00 N ATOM 20 CA SER A 3 -13.945 22.611 -27.333 1.00 0.00 C ATOM 21 C SER A 3 -12.481 22.371 -26.979 1.00 0.00 C ATOM 22 O SER A 3 -11.644 22.161 -27.857 1.00 0.00 O ATOM 23 CB SER A 3 -14.704 21.282 -27.337 1.00 0.00 C ATOM 24 OG SER A 3 -16.105 21.495 -27.318 1.00 0.00 O ATOM 0 H SER A 3 -14.558 22.718 -29.335 1.00 0.00 H new ATOM 0 HA SER A 3 -14.380 23.268 -26.580 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.432 20.707 -28.222 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.411 20.690 -26.470 1.00 0.00 H new ATOM 0 HG SER A 3 -16.567 20.631 -27.323 1.00 0.00 H new ATOM 30 N GLY A 4 -12.178 22.406 -25.685 1.00 0.00 N ATOM 31 CA GLY A 4 -10.814 22.191 -25.236 1.00 0.00 C ATOM 32 C GLY A 4 -10.629 20.843 -24.568 1.00 0.00 C ATOM 33 O GLY A 4 -11.318 19.878 -24.900 1.00 0.00 O ATOM 0 H GLY A 4 -12.852 22.579 -24.940 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.138 22.267 -26.088 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.536 22.980 -24.538 1.00 0.00 H new ATOM 37 N SER A 5 -9.695 20.775 -23.625 1.00 0.00 N ATOM 38 CA SER A 5 -9.417 19.534 -22.913 1.00 0.00 C ATOM 39 C SER A 5 -10.343 19.378 -21.711 1.00 0.00 C ATOM 40 O SER A 5 -10.245 20.124 -20.737 1.00 0.00 O ATOM 41 CB SER A 5 -7.958 19.500 -22.454 1.00 0.00 C ATOM 42 OG SER A 5 -7.595 18.207 -22.002 1.00 0.00 O ATOM 0 H SER A 5 -9.118 21.565 -23.336 1.00 0.00 H new ATOM 0 HA SER A 5 -9.595 18.704 -23.597 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.308 19.797 -23.277 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.809 20.224 -21.653 1.00 0.00 H new ATOM 0 HG SER A 5 -6.658 18.212 -21.716 1.00 0.00 H new ATOM 48 N SER A 6 -11.243 18.403 -21.788 1.00 0.00 N ATOM 49 CA SER A 6 -12.191 18.150 -20.709 1.00 0.00 C ATOM 50 C SER A 6 -11.989 16.756 -20.124 1.00 0.00 C ATOM 51 O SER A 6 -12.487 15.767 -20.660 1.00 0.00 O ATOM 52 CB SER A 6 -13.626 18.298 -21.217 1.00 0.00 C ATOM 53 OG SER A 6 -13.827 19.568 -21.815 1.00 0.00 O ATOM 0 H SER A 6 -11.336 17.775 -22.586 1.00 0.00 H new ATOM 0 HA SER A 6 -12.013 18.884 -19.923 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.841 17.513 -21.942 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.323 18.168 -20.389 1.00 0.00 H new ATOM 0 HG SER A 6 -14.751 19.637 -22.133 1.00 0.00 H new ATOM 59 N GLY A 7 -11.253 16.686 -19.018 1.00 0.00 N ATOM 60 CA GLY A 7 -10.996 15.409 -18.377 1.00 0.00 C ATOM 61 C GLY A 7 -9.550 15.255 -17.949 1.00 0.00 C ATOM 62 O GLY A 7 -8.712 14.794 -18.723 1.00 0.00 O ATOM 0 H GLY A 7 -10.830 17.491 -18.555 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.642 15.307 -17.505 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.256 14.603 -19.063 1.00 0.00 H new ATOM 66 N MET A 8 -9.257 15.645 -16.712 1.00 0.00 N ATOM 67 CA MET A 8 -7.902 15.548 -16.183 1.00 0.00 C ATOM 68 C MET A 8 -7.764 14.343 -15.257 1.00 0.00 C ATOM 69 O MET A 8 -8.641 14.077 -14.436 1.00 0.00 O ATOM 70 CB MET A 8 -7.532 16.828 -15.431 1.00 0.00 C ATOM 71 CG MET A 8 -8.561 17.240 -14.390 1.00 0.00 C ATOM 72 SD MET A 8 -8.098 18.746 -13.513 1.00 0.00 S ATOM 73 CE MET A 8 -7.209 18.064 -12.116 1.00 0.00 C ATOM 0 H MET A 8 -9.939 16.030 -16.059 1.00 0.00 H new ATOM 0 HA MET A 8 -7.220 15.418 -17.023 1.00 0.00 H new ATOM 0 HB2 MET A 8 -6.568 16.686 -14.941 1.00 0.00 H new ATOM 0 HB3 MET A 8 -7.409 17.639 -16.149 1.00 0.00 H new ATOM 0 HG2 MET A 8 -9.525 17.390 -14.877 1.00 0.00 H new ATOM 0 HG3 MET A 8 -8.689 16.431 -13.671 1.00 0.00 H new ATOM 0 HE1 MET A 8 -6.858 18.875 -11.477 1.00 0.00 H new ATOM 0 HE2 MET A 8 -7.872 17.414 -11.545 1.00 0.00 H new ATOM 0 HE3 MET A 8 -6.355 17.488 -12.474 1.00 0.00 H new ATOM 83 N GLY A 9 -6.658 13.618 -15.396 1.00 0.00 N ATOM 84 CA GLY A 9 -6.428 12.451 -14.566 1.00 0.00 C ATOM 85 C GLY A 9 -5.852 12.808 -13.210 1.00 0.00 C ATOM 86 O GLY A 9 -4.778 13.401 -13.122 1.00 0.00 O ATOM 0 H GLY A 9 -5.918 13.818 -16.069 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.368 11.916 -14.429 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.747 11.772 -15.079 1.00 0.00 H new ATOM 90 N GLU A 10 -6.570 12.448 -12.150 1.00 0.00 N ATOM 91 CA GLU A 10 -6.125 12.737 -10.792 1.00 0.00 C ATOM 92 C GLU A 10 -5.599 11.477 -10.112 1.00 0.00 C ATOM 93 O GLU A 10 -5.668 10.381 -10.670 1.00 0.00 O ATOM 94 CB GLU A 10 -7.271 13.332 -9.972 1.00 0.00 C ATOM 95 CG GLU A 10 -7.403 14.839 -10.114 1.00 0.00 C ATOM 96 CD GLU A 10 -6.342 15.594 -9.339 1.00 0.00 C ATOM 97 OE1 GLU A 10 -5.264 15.014 -9.090 1.00 0.00 O ATOM 98 OE2 GLU A 10 -6.588 16.765 -8.980 1.00 0.00 O ATOM 0 H GLU A 10 -7.462 11.956 -12.206 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.314 13.463 -10.850 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.207 12.863 -10.278 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.120 13.086 -8.921 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.337 15.108 -11.168 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.389 15.148 -9.767 1.00 0.00 H new ATOM 105 N LYS A 11 -5.072 11.640 -8.904 1.00 0.00 N ATOM 106 CA LYS A 11 -4.533 10.517 -8.145 1.00 0.00 C ATOM 107 C LYS A 11 -5.634 9.522 -7.791 1.00 0.00 C ATOM 108 O LYS A 11 -6.163 9.535 -6.679 1.00 0.00 O ATOM 109 CB LYS A 11 -3.853 11.016 -6.868 1.00 0.00 C ATOM 110 CG LYS A 11 -3.250 9.906 -6.026 1.00 0.00 C ATOM 111 CD LYS A 11 -2.098 10.414 -5.176 1.00 0.00 C ATOM 112 CE LYS A 11 -0.806 10.492 -5.975 1.00 0.00 C ATOM 113 NZ LYS A 11 0.352 10.879 -5.123 1.00 0.00 N ATOM 0 H LYS A 11 -5.006 12.540 -8.428 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.795 10.011 -8.768 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.069 11.723 -7.137 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.582 11.561 -6.268 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.018 9.479 -5.381 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.898 9.105 -6.676 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.343 11.400 -4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.958 9.754 -4.320 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.608 9.526 -6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.921 11.216 -6.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.213 10.921 -5.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.175 11.812 -4.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.478 10.175 -4.368 1.00 0.00 H new ATOM 127 N THR A 12 -5.976 8.660 -8.743 1.00 0.00 N ATOM 128 CA THR A 12 -7.013 7.658 -8.532 1.00 0.00 C ATOM 129 C THR A 12 -6.561 6.287 -9.020 1.00 0.00 C ATOM 130 O THR A 12 -6.629 5.989 -10.213 1.00 0.00 O ATOM 131 CB THR A 12 -8.319 8.042 -9.251 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.025 8.591 -10.541 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.112 9.051 -8.433 1.00 0.00 C ATOM 0 H THR A 12 -5.549 8.636 -9.669 1.00 0.00 H new ATOM 0 HA THR A 12 -7.197 7.615 -7.459 1.00 0.00 H new ATOM 0 HB THR A 12 -8.921 7.141 -9.369 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.427 7.985 -11.026 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.030 9.307 -8.962 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.360 8.619 -7.463 1.00 0.00 H new ATOM 0 HG23 THR A 12 -8.515 9.951 -8.287 1.00 0.00 H new ATOM 141 N TRP A 13 -6.100 5.456 -8.092 1.00 0.00 N ATOM 142 CA TRP A 13 -5.638 4.114 -8.430 1.00 0.00 C ATOM 143 C TRP A 13 -6.659 3.064 -8.007 1.00 0.00 C ATOM 144 O TRP A 13 -6.497 2.403 -6.982 1.00 0.00 O ATOM 145 CB TRP A 13 -4.292 3.833 -7.760 1.00 0.00 C ATOM 146 CG TRP A 13 -3.325 4.973 -7.868 1.00 0.00 C ATOM 147 CD1 TRP A 13 -2.816 5.717 -6.842 1.00 0.00 C ATOM 148 CD2 TRP A 13 -2.752 5.500 -9.070 1.00 0.00 C ATOM 149 NE1 TRP A 13 -1.962 6.674 -7.333 1.00 0.00 N ATOM 150 CE2 TRP A 13 -1.904 6.562 -8.697 1.00 0.00 C ATOM 151 CE3 TRP A 13 -2.871 5.177 -10.424 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -1.183 7.300 -9.631 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -2.154 5.911 -11.350 1.00 0.00 C ATOM 154 CH2 TRP A 13 -1.318 6.962 -10.950 1.00 0.00 C ATOM 0 H TRP A 13 -6.036 5.687 -7.101 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.516 4.060 -9.512 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.459 3.606 -6.707 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.848 2.945 -8.211 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.051 5.574 -5.798 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.453 7.358 -6.773 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.512 4.368 -10.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.539 8.111 -9.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.240 5.670 -12.399 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.770 7.516 -11.697 1.00 0.00 H new ATOM 165 N LYS A 14 -7.711 2.915 -8.804 1.00 0.00 N ATOM 166 CA LYS A 14 -8.759 1.943 -8.515 1.00 0.00 C ATOM 167 C LYS A 14 -8.363 0.553 -9.002 1.00 0.00 C ATOM 168 O LYS A 14 -7.528 0.413 -9.897 1.00 0.00 O ATOM 169 CB LYS A 14 -10.074 2.370 -9.171 1.00 0.00 C ATOM 170 CG LYS A 14 -10.864 3.376 -8.352 1.00 0.00 C ATOM 171 CD LYS A 14 -10.503 4.804 -8.724 1.00 0.00 C ATOM 172 CE LYS A 14 -11.070 5.187 -10.083 1.00 0.00 C ATOM 173 NZ LYS A 14 -12.478 5.660 -9.982 1.00 0.00 N ATOM 0 H LYS A 14 -7.861 3.455 -9.656 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.895 1.904 -7.434 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.859 2.799 -10.150 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.690 1.487 -9.339 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.931 3.217 -8.509 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.670 3.215 -7.291 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.884 5.486 -7.964 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.419 4.915 -8.737 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.455 5.970 -10.526 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.022 4.328 -10.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.829 5.911 -10.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.070 4.904 -9.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.520 6.495 -9.364 1.00 0.00 H new ATOM 187 N CYS A 15 -8.968 -0.471 -8.411 1.00 0.00 N ATOM 188 CA CYS A 15 -8.679 -1.850 -8.785 1.00 0.00 C ATOM 189 C CYS A 15 -9.926 -2.536 -9.337 1.00 0.00 C ATOM 190 O CYS A 15 -10.912 -2.720 -8.624 1.00 0.00 O ATOM 191 CB CYS A 15 -8.147 -2.628 -7.580 1.00 0.00 C ATOM 192 SG CYS A 15 -7.266 -4.162 -8.014 1.00 0.00 S ATOM 0 H CYS A 15 -9.662 -0.372 -7.670 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.917 -1.836 -9.564 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.475 -1.984 -7.013 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.981 -2.874 -6.923 1.00 0.00 H new ATOM 197 N ARG A 16 -9.873 -2.913 -10.610 1.00 0.00 N ATOM 198 CA ARG A 16 -10.997 -3.577 -11.258 1.00 0.00 C ATOM 199 C ARG A 16 -10.929 -5.088 -11.050 1.00 0.00 C ATOM 200 O ARG A 16 -11.319 -5.862 -11.923 1.00 0.00 O ATOM 201 CB ARG A 16 -11.013 -3.258 -12.754 1.00 0.00 C ATOM 202 CG ARG A 16 -9.880 -3.913 -13.528 1.00 0.00 C ATOM 203 CD ARG A 16 -10.185 -3.973 -15.017 1.00 0.00 C ATOM 204 NE ARG A 16 -11.191 -4.985 -15.329 1.00 0.00 N ATOM 205 CZ ARG A 16 -11.931 -4.970 -16.432 1.00 0.00 C ATOM 206 NH1 ARG A 16 -11.778 -4.001 -17.324 1.00 0.00 N ATOM 207 NH2 ARG A 16 -12.826 -5.926 -16.646 1.00 0.00 N ATOM 0 H ARG A 16 -9.063 -2.770 -11.213 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.916 -3.205 -10.805 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -11.965 -3.581 -13.176 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.956 -2.178 -12.887 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.957 -3.355 -13.367 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.714 -4.921 -13.149 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.535 -2.998 -15.355 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.269 -4.191 -15.566 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.333 -5.745 -14.663 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.091 -3.265 -17.164 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.348 -3.992 -18.170 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.947 -6.674 -15.963 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -13.393 -5.913 -17.494 1.00 0.00 H new ATOM 221 N GLU A 17 -10.430 -5.498 -9.888 1.00 0.00 N ATOM 222 CA GLU A 17 -10.310 -6.915 -9.567 1.00 0.00 C ATOM 223 C GLU A 17 -10.955 -7.224 -8.218 1.00 0.00 C ATOM 224 O GLU A 17 -11.470 -8.321 -8.000 1.00 0.00 O ATOM 225 CB GLU A 17 -8.839 -7.334 -9.549 1.00 0.00 C ATOM 226 CG GLU A 17 -8.184 -7.315 -10.920 1.00 0.00 C ATOM 227 CD GLU A 17 -8.980 -8.083 -11.957 1.00 0.00 C ATOM 228 OE1 GLU A 17 -9.640 -9.075 -11.582 1.00 0.00 O ATOM 229 OE2 GLU A 17 -8.942 -7.694 -13.143 1.00 0.00 O ATOM 0 H GLU A 17 -10.103 -4.870 -9.154 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.832 -7.481 -10.338 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.289 -6.669 -8.883 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.761 -8.338 -9.132 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.067 -6.282 -11.249 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.183 -7.741 -10.847 1.00 0.00 H new ATOM 236 N CYS A 18 -10.921 -6.249 -7.316 1.00 0.00 N ATOM 237 CA CYS A 18 -11.500 -6.414 -5.988 1.00 0.00 C ATOM 238 C CYS A 18 -12.468 -5.279 -5.672 1.00 0.00 C ATOM 239 O CYS A 18 -13.184 -5.320 -4.670 1.00 0.00 O ATOM 240 CB CYS A 18 -10.396 -6.468 -4.931 1.00 0.00 C ATOM 241 SG CYS A 18 -9.323 -4.995 -4.901 1.00 0.00 S ATOM 0 H CYS A 18 -10.498 -5.335 -7.481 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.053 -7.353 -5.974 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.853 -6.591 -3.949 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.780 -7.350 -5.109 1.00 0.00 H new ATOM 246 N ASP A 19 -12.485 -4.266 -6.531 1.00 0.00 N ATOM 247 CA ASP A 19 -13.366 -3.119 -6.345 1.00 0.00 C ATOM 248 C ASP A 19 -12.921 -2.280 -5.151 1.00 0.00 C ATOM 249 O ASP A 19 -13.707 -2.010 -4.243 1.00 0.00 O ATOM 250 CB ASP A 19 -14.810 -3.585 -6.147 1.00 0.00 C ATOM 251 CG ASP A 19 -15.807 -2.450 -6.274 1.00 0.00 C ATOM 252 OD1 ASP A 19 -15.936 -1.896 -7.386 1.00 0.00 O ATOM 253 OD2 ASP A 19 -16.458 -2.115 -5.262 1.00 0.00 O ATOM 0 H ASP A 19 -11.898 -4.216 -7.364 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.311 -2.501 -7.241 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -15.044 -4.355 -6.882 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.909 -4.043 -5.163 1.00 0.00 H new ATOM 258 N MET A 20 -11.656 -1.873 -5.159 1.00 0.00 N ATOM 259 CA MET A 20 -11.107 -1.065 -4.076 1.00 0.00 C ATOM 260 C MET A 20 -10.325 0.123 -4.627 1.00 0.00 C ATOM 261 O MET A 20 -9.386 -0.048 -5.406 1.00 0.00 O ATOM 262 CB MET A 20 -10.202 -1.917 -3.184 1.00 0.00 C ATOM 263 CG MET A 20 -10.940 -2.599 -2.044 1.00 0.00 C ATOM 264 SD MET A 20 -10.993 -1.592 -0.549 1.00 0.00 S ATOM 265 CE MET A 20 -9.374 -1.926 0.141 1.00 0.00 C ATOM 0 H MET A 20 -10.992 -2.089 -5.903 1.00 0.00 H new ATOM 0 HA MET A 20 -11.938 -0.686 -3.481 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.714 -2.676 -3.795 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.415 -1.286 -2.771 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.958 -2.827 -2.360 1.00 0.00 H new ATOM 0 HG3 MET A 20 -10.456 -3.549 -1.820 1.00 0.00 H new ATOM 0 HE1 MET A 20 -9.254 -1.373 1.073 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.276 -2.994 0.338 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.606 -1.615 -0.567 1.00 0.00 H new ATOM 275 N CYS A 21 -10.718 1.324 -4.219 1.00 0.00 N ATOM 276 CA CYS A 21 -10.054 2.541 -4.673 1.00 0.00 C ATOM 277 C CYS A 21 -8.819 2.835 -3.827 1.00 0.00 C ATOM 278 O CYS A 21 -8.847 2.702 -2.603 1.00 0.00 O ATOM 279 CB CYS A 21 -11.020 3.725 -4.617 1.00 0.00 C ATOM 280 SG CYS A 21 -12.552 3.472 -5.542 1.00 0.00 S ATOM 0 H CYS A 21 -11.493 1.482 -3.575 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.737 2.389 -5.705 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.267 3.930 -3.575 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.516 4.610 -5.005 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.304 4.527 -5.432 1.00 0.00 H new ATOM 286 N PHE A 22 -7.737 3.234 -4.487 1.00 0.00 N ATOM 287 CA PHE A 22 -6.491 3.544 -3.796 1.00 0.00 C ATOM 288 C PHE A 22 -5.956 4.908 -4.225 1.00 0.00 C ATOM 289 O PHE A 22 -5.575 5.102 -5.379 1.00 0.00 O ATOM 290 CB PHE A 22 -5.445 2.463 -4.075 1.00 0.00 C ATOM 291 CG PHE A 22 -5.849 1.099 -3.592 1.00 0.00 C ATOM 292 CD1 PHE A 22 -5.712 0.754 -2.257 1.00 0.00 C ATOM 293 CD2 PHE A 22 -6.368 0.163 -4.472 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.082 -0.500 -1.810 1.00 0.00 C ATOM 295 CE2 PHE A 22 -6.740 -1.092 -4.031 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.598 -1.424 -2.698 1.00 0.00 C ATOM 0 H PHE A 22 -7.698 3.350 -5.500 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.696 3.573 -2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.257 2.419 -5.148 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.506 2.745 -3.598 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.312 1.473 -1.558 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.483 0.418 -5.515 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.968 -0.758 -0.767 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.141 -1.813 -4.728 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.890 -2.404 -2.350 1.00 0.00 H new ATOM 306 N SER A 23 -5.933 5.849 -3.287 1.00 0.00 N ATOM 307 CA SER A 23 -5.449 7.196 -3.567 1.00 0.00 C ATOM 308 C SER A 23 -3.933 7.271 -3.419 1.00 0.00 C ATOM 309 O SER A 23 -3.362 8.356 -3.317 1.00 0.00 O ATOM 310 CB SER A 23 -6.115 8.205 -2.630 1.00 0.00 C ATOM 311 OG SER A 23 -7.527 8.093 -2.680 1.00 0.00 O ATOM 0 H SER A 23 -6.244 5.704 -2.326 1.00 0.00 H new ATOM 0 HA SER A 23 -5.708 7.441 -4.597 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.770 8.041 -1.609 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.817 9.216 -2.908 1.00 0.00 H new ATOM 0 HG SER A 23 -7.929 8.747 -2.071 1.00 0.00 H new ATOM 317 N GLN A 24 -3.287 6.109 -3.408 1.00 0.00 N ATOM 318 CA GLN A 24 -1.837 6.042 -3.272 1.00 0.00 C ATOM 319 C GLN A 24 -1.244 5.037 -4.253 1.00 0.00 C ATOM 320 O GLN A 24 -1.423 3.828 -4.104 1.00 0.00 O ATOM 321 CB GLN A 24 -1.456 5.661 -1.840 1.00 0.00 C ATOM 322 CG GLN A 24 -1.519 6.824 -0.864 1.00 0.00 C ATOM 323 CD GLN A 24 -0.571 7.948 -1.233 1.00 0.00 C ATOM 324 OE1 GLN A 24 0.632 7.736 -1.386 1.00 0.00 O ATOM 325 NE2 GLN A 24 -1.110 9.153 -1.378 1.00 0.00 N ATOM 0 H GLN A 24 -3.745 5.202 -3.492 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.430 7.027 -3.500 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.122 4.871 -1.494 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.446 5.251 -1.839 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.538 7.210 -0.830 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.280 6.466 0.137 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.112 9.283 -1.242 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.522 9.948 -1.626 1.00 0.00 H new ATOM 334 N ALA A 25 -0.537 5.544 -5.258 1.00 0.00 N ATOM 335 CA ALA A 25 0.084 4.691 -6.263 1.00 0.00 C ATOM 336 C ALA A 25 0.887 3.570 -5.611 1.00 0.00 C ATOM 337 O ALA A 25 0.842 2.423 -6.055 1.00 0.00 O ATOM 338 CB ALA A 25 0.975 5.517 -7.179 1.00 0.00 C ATOM 0 H ALA A 25 -0.380 6.542 -5.397 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.708 4.237 -6.858 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.432 4.867 -7.925 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.376 6.278 -7.679 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.755 5.999 -6.590 1.00 0.00 H new ATOM 344 N SER A 26 1.622 3.910 -4.557 1.00 0.00 N ATOM 345 CA SER A 26 2.439 2.933 -3.847 1.00 0.00 C ATOM 346 C SER A 26 1.567 1.848 -3.222 1.00 0.00 C ATOM 347 O SER A 26 1.914 0.667 -3.248 1.00 0.00 O ATOM 348 CB SER A 26 3.270 3.623 -2.764 1.00 0.00 C ATOM 349 OG SER A 26 4.187 4.542 -3.332 1.00 0.00 O ATOM 0 H SER A 26 1.668 4.855 -4.176 1.00 0.00 H new ATOM 0 HA SER A 26 3.111 2.465 -4.567 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.609 4.145 -2.072 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.812 2.875 -2.185 1.00 0.00 H new ATOM 0 HG SER A 26 4.705 4.971 -2.619 1.00 0.00 H new ATOM 355 N SER A 27 0.434 2.258 -2.662 1.00 0.00 N ATOM 356 CA SER A 27 -0.486 1.323 -2.026 1.00 0.00 C ATOM 357 C SER A 27 -1.030 0.321 -3.041 1.00 0.00 C ATOM 358 O SER A 27 -1.113 -0.877 -2.765 1.00 0.00 O ATOM 359 CB SER A 27 -1.643 2.079 -1.370 1.00 0.00 C ATOM 360 OG SER A 27 -2.247 1.302 -0.350 1.00 0.00 O ATOM 0 H SER A 27 0.131 3.232 -2.636 1.00 0.00 H new ATOM 0 HA SER A 27 0.063 0.777 -1.259 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.277 3.016 -0.950 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.387 2.337 -2.124 1.00 0.00 H new ATOM 0 HG SER A 27 -2.982 1.808 0.055 1.00 0.00 H new ATOM 366 N LEU A 28 -1.398 0.820 -4.216 1.00 0.00 N ATOM 367 CA LEU A 28 -1.934 -0.030 -5.273 1.00 0.00 C ATOM 368 C LEU A 28 -0.854 -0.951 -5.831 1.00 0.00 C ATOM 369 O LEU A 28 -1.059 -2.159 -5.956 1.00 0.00 O ATOM 370 CB LEU A 28 -2.519 0.828 -6.397 1.00 0.00 C ATOM 371 CG LEU A 28 -2.933 0.081 -7.665 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.385 -0.362 -7.574 1.00 0.00 C ATOM 373 CD2 LEU A 28 -2.716 0.954 -8.893 1.00 0.00 C ATOM 0 H LEU A 28 -1.335 1.808 -4.461 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.725 -0.646 -4.845 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.391 1.355 -6.009 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.784 1.585 -6.669 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.309 -0.808 -7.760 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.662 -0.892 -8.486 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.510 -1.024 -6.717 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.025 0.512 -7.454 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.016 0.406 -9.786 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.315 1.861 -8.805 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.662 1.221 -8.968 1.00 0.00 H new ATOM 385 N ARG A 29 0.296 -0.374 -6.162 1.00 0.00 N ATOM 386 CA ARG A 29 1.409 -1.143 -6.705 1.00 0.00 C ATOM 387 C ARG A 29 1.710 -2.356 -5.829 1.00 0.00 C ATOM 388 O ARG A 29 1.926 -3.460 -6.331 1.00 0.00 O ATOM 389 CB ARG A 29 2.655 -0.264 -6.823 1.00 0.00 C ATOM 390 CG ARG A 29 2.767 0.459 -8.155 1.00 0.00 C ATOM 391 CD ARG A 29 4.199 0.880 -8.442 1.00 0.00 C ATOM 392 NE ARG A 29 4.323 1.559 -9.729 1.00 0.00 N ATOM 393 CZ ARG A 29 5.479 1.734 -10.361 1.00 0.00 C ATOM 394 NH1 ARG A 29 6.604 1.281 -9.826 1.00 0.00 N ATOM 395 NH2 ARG A 29 5.510 2.362 -11.529 1.00 0.00 N ATOM 0 H ARG A 29 0.482 0.624 -6.064 1.00 0.00 H new ATOM 0 HA ARG A 29 1.125 -1.494 -7.697 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.647 0.472 -6.019 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.541 -0.883 -6.680 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.411 -0.191 -8.954 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.123 1.338 -8.148 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.548 1.541 -7.649 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.844 0.001 -8.432 1.00 0.00 H new ATOM 0 HE ARG A 29 3.475 1.919 -10.167 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.583 0.797 -8.928 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.490 1.416 -10.312 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.646 2.711 -11.943 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.398 2.496 -12.013 1.00 0.00 H new ATOM 409 N LEU A 30 1.724 -2.144 -4.518 1.00 0.00 N ATOM 410 CA LEU A 30 1.999 -3.219 -3.571 1.00 0.00 C ATOM 411 C LEU A 30 0.802 -4.157 -3.450 1.00 0.00 C ATOM 412 O LEU A 30 0.954 -5.379 -3.461 1.00 0.00 O ATOM 413 CB LEU A 30 2.349 -2.640 -2.200 1.00 0.00 C ATOM 414 CG LEU A 30 2.299 -3.619 -1.026 1.00 0.00 C ATOM 415 CD1 LEU A 30 3.565 -4.460 -0.978 1.00 0.00 C ATOM 416 CD2 LEU A 30 2.104 -2.870 0.285 1.00 0.00 C ATOM 0 H LEU A 30 1.548 -1.237 -4.086 1.00 0.00 H new ATOM 0 HA LEU A 30 2.849 -3.791 -3.944 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.352 -2.217 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.666 -1.817 -1.990 1.00 0.00 H new ATOM 0 HG LEU A 30 1.449 -4.286 -1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.511 -5.151 -0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.662 -5.025 -1.905 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.430 -3.808 -0.858 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.071 -3.582 1.109 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.933 -2.179 0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.168 -2.312 0.250 1.00 0.00 H new ATOM 428 N HIS A 31 -0.389 -3.577 -3.336 1.00 0.00 N ATOM 429 CA HIS A 31 -1.612 -4.361 -3.215 1.00 0.00 C ATOM 430 C HIS A 31 -1.755 -5.329 -4.385 1.00 0.00 C ATOM 431 O HIS A 31 -2.271 -6.435 -4.228 1.00 0.00 O ATOM 432 CB HIS A 31 -2.830 -3.438 -3.151 1.00 0.00 C ATOM 433 CG HIS A 31 -4.089 -4.072 -3.658 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.905 -4.858 -2.873 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.671 -4.030 -4.879 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.934 -5.274 -3.589 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.816 -4.785 -4.811 1.00 0.00 N ATOM 0 H HIS A 31 -0.532 -2.567 -3.325 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.554 -4.939 -2.293 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.982 -3.122 -2.119 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.626 -2.539 -3.733 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.740 -5.083 -1.892 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.303 -3.501 -5.746 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.735 -5.906 -3.236 1.00 0.00 H new ATOM 445 N GLN A 32 -1.294 -4.905 -5.558 1.00 0.00 N ATOM 446 CA GLN A 32 -1.372 -5.735 -6.754 1.00 0.00 C ATOM 447 C GLN A 32 -0.694 -7.083 -6.527 1.00 0.00 C ATOM 448 O GLN A 32 -0.864 -8.014 -7.313 1.00 0.00 O ATOM 449 CB GLN A 32 -0.724 -5.019 -7.940 1.00 0.00 C ATOM 450 CG GLN A 32 -1.682 -4.118 -8.704 1.00 0.00 C ATOM 451 CD GLN A 32 -1.179 -3.775 -10.092 1.00 0.00 C ATOM 452 OE1 GLN A 32 -0.611 -4.619 -10.786 1.00 0.00 O ATOM 453 NE2 GLN A 32 -1.384 -2.529 -10.505 1.00 0.00 N ATOM 0 H GLN A 32 -0.863 -3.992 -5.705 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.425 -5.911 -6.975 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.114 -4.422 -7.580 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.315 -5.763 -8.624 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.651 -4.610 -8.784 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.837 -3.198 -8.140 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.859 -1.862 -9.897 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.066 -2.240 -11.430 1.00 0.00 H new ATOM 462 N ASN A 33 0.075 -7.178 -5.447 1.00 0.00 N ATOM 463 CA ASN A 33 0.779 -8.412 -5.117 1.00 0.00 C ATOM 464 C ASN A 33 -0.127 -9.365 -4.343 1.00 0.00 C ATOM 465 O ASN A 33 0.348 -10.267 -3.653 1.00 0.00 O ATOM 466 CB ASN A 33 2.033 -8.104 -4.296 1.00 0.00 C ATOM 467 CG ASN A 33 2.988 -7.179 -5.026 1.00 0.00 C ATOM 468 OD1 ASN A 33 3.392 -7.451 -6.156 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.355 -6.078 -4.380 1.00 0.00 N ATOM 0 H ASN A 33 0.226 -6.416 -4.786 1.00 0.00 H new ATOM 0 HA ASN A 33 1.072 -8.894 -6.050 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.742 -7.648 -3.350 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.545 -9.036 -4.057 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.997 -5.418 -4.820 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.995 -5.892 -3.444 1.00 0.00 H new ATOM 476 N VAL A 34 -1.434 -9.159 -4.464 1.00 0.00 N ATOM 477 CA VAL A 34 -2.408 -10.001 -3.778 1.00 0.00 C ATOM 478 C VAL A 34 -3.258 -10.781 -4.775 1.00 0.00 C ATOM 479 O VAL A 34 -3.641 -11.924 -4.520 1.00 0.00 O ATOM 480 CB VAL A 34 -3.333 -9.166 -2.873 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.515 -8.283 -1.943 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.287 -8.330 -3.714 1.00 0.00 C ATOM 0 H VAL A 34 -1.844 -8.416 -5.031 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.844 -10.700 -3.161 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.925 -9.846 -2.261 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.186 -7.700 -1.311 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.877 -8.907 -1.317 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.895 -7.608 -2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.933 -7.746 -3.059 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.715 -7.657 -4.353 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.897 -8.987 -4.334 1.00 0.00 H new ATOM 492 N HIS A 35 -3.550 -10.157 -5.911 1.00 0.00 N ATOM 493 CA HIS A 35 -4.355 -10.794 -6.948 1.00 0.00 C ATOM 494 C HIS A 35 -3.543 -11.846 -7.697 1.00 0.00 C ATOM 495 O HIS A 35 -4.101 -12.713 -8.369 1.00 0.00 O ATOM 496 CB HIS A 35 -4.883 -9.746 -7.928 1.00 0.00 C ATOM 497 CG HIS A 35 -6.023 -8.939 -7.386 1.00 0.00 C ATOM 498 ND1 HIS A 35 -7.301 -9.438 -7.251 1.00 0.00 N ATOM 499 CD2 HIS A 35 -6.070 -7.661 -6.943 1.00 0.00 C ATOM 500 CE1 HIS A 35 -8.086 -8.501 -6.750 1.00 0.00 C ATOM 501 NE2 HIS A 35 -7.363 -7.413 -6.553 1.00 0.00 N ATOM 0 H HIS A 35 -3.242 -9.211 -6.137 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.199 -11.288 -6.467 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.070 -9.073 -8.201 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.204 -10.245 -8.842 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.595 -10.383 -7.499 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.244 -6.966 -6.904 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.140 -8.606 -6.538 1.00 0.00 H new ATOM 509 N VAL A 36 -2.222 -11.761 -7.579 1.00 0.00 N ATOM 510 CA VAL A 36 -1.333 -12.706 -8.244 1.00 0.00 C ATOM 511 C VAL A 36 -1.017 -13.893 -7.342 1.00 0.00 C ATOM 512 O VAL A 36 -0.065 -14.634 -7.584 1.00 0.00 O ATOM 513 CB VAL A 36 -0.014 -12.032 -8.668 1.00 0.00 C ATOM 514 CG1 VAL A 36 0.850 -11.737 -7.451 1.00 0.00 C ATOM 515 CG2 VAL A 36 0.734 -12.905 -9.664 1.00 0.00 C ATOM 0 H VAL A 36 -1.744 -11.047 -7.029 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.855 -13.059 -9.133 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.250 -11.086 -9.155 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.777 -11.261 -7.770 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.313 -11.070 -6.777 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.080 -12.668 -6.933 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.663 -12.414 -9.953 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.960 -13.868 -9.206 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.116 -13.060 -10.548 1.00 0.00 H new ATOM 525 N GLY A 37 -1.824 -14.069 -6.300 1.00 0.00 N ATOM 526 CA GLY A 37 -1.614 -15.168 -5.376 1.00 0.00 C ATOM 527 C GLY A 37 -1.879 -16.518 -6.013 1.00 0.00 C ATOM 528 O GLY A 37 -1.116 -17.463 -5.818 1.00 0.00 O ATOM 0 H GLY A 37 -2.620 -13.470 -6.079 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.589 -15.138 -5.008 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.267 -15.043 -4.512 1.00 0.00 H new ATOM 532 N GLU A 38 -2.965 -16.609 -6.774 1.00 0.00 N ATOM 533 CA GLU A 38 -3.329 -17.855 -7.439 1.00 0.00 C ATOM 534 C GLU A 38 -2.392 -18.141 -8.609 1.00 0.00 C ATOM 535 O GLU A 38 -1.649 -17.266 -9.054 1.00 0.00 O ATOM 536 CB GLU A 38 -4.776 -17.791 -7.934 1.00 0.00 C ATOM 537 CG GLU A 38 -5.412 -19.156 -8.131 1.00 0.00 C ATOM 538 CD GLU A 38 -6.927 -19.097 -8.146 1.00 0.00 C ATOM 539 OE1 GLU A 38 -7.475 -18.012 -8.436 1.00 0.00 O ATOM 540 OE2 GLU A 38 -7.565 -20.134 -7.869 1.00 0.00 O ATOM 0 H GLU A 38 -3.608 -15.836 -6.945 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.236 -18.664 -6.715 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.371 -17.222 -7.219 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.805 -17.246 -8.878 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.060 -19.585 -9.069 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.086 -19.823 -7.333 1.00 0.00 H new ATOM 547 N LYS A 39 -2.432 -19.374 -9.103 1.00 0.00 N ATOM 548 CA LYS A 39 -1.588 -19.779 -10.221 1.00 0.00 C ATOM 549 C LYS A 39 -1.412 -18.633 -11.212 1.00 0.00 C ATOM 550 O LYS A 39 -2.379 -18.073 -11.729 1.00 0.00 O ATOM 551 CB LYS A 39 -2.193 -20.992 -10.930 1.00 0.00 C ATOM 552 CG LYS A 39 -1.958 -22.303 -10.200 1.00 0.00 C ATOM 553 CD LYS A 39 -0.506 -22.740 -10.292 1.00 0.00 C ATOM 554 CE LYS A 39 -0.238 -23.967 -9.434 1.00 0.00 C ATOM 555 NZ LYS A 39 -0.428 -23.683 -7.985 1.00 0.00 N ATOM 0 H LYS A 39 -3.041 -20.111 -8.746 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.608 -20.048 -9.826 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.266 -20.837 -11.045 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.772 -21.064 -11.933 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.240 -22.193 -9.153 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.599 -23.076 -10.623 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.256 -22.959 -11.330 1.00 0.00 H new ATOM 0 HD3 LYS A 39 0.142 -21.923 -9.973 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.905 -24.774 -9.736 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.781 -24.314 -9.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.030 -24.428 -7.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.002 -22.763 -7.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.444 -23.659 -7.766 1.00 0.00 H new ATOM 569 N PRO A 40 -0.149 -18.274 -11.485 1.00 0.00 N ATOM 570 CA PRO A 40 0.183 -17.193 -12.418 1.00 0.00 C ATOM 571 C PRO A 40 -0.130 -17.559 -13.865 1.00 0.00 C ATOM 572 O PRO A 40 -0.048 -18.725 -14.251 1.00 0.00 O ATOM 573 CB PRO A 40 1.691 -17.010 -12.227 1.00 0.00 C ATOM 574 CG PRO A 40 2.173 -18.330 -11.733 1.00 0.00 C ATOM 575 CD PRO A 40 1.053 -18.897 -10.905 1.00 0.00 C ATOM 0 HA PRO A 40 -0.398 -16.292 -12.221 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.178 -16.736 -13.163 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.906 -16.217 -11.511 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.418 -18.992 -12.564 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.079 -18.217 -11.138 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.014 -19.984 -10.972 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.166 -18.647 -9.850 1.00 0.00 H new ATOM 583 N SER A 41 -0.487 -16.556 -14.660 1.00 0.00 N ATOM 584 CA SER A 41 -0.815 -16.773 -16.064 1.00 0.00 C ATOM 585 C SER A 41 0.439 -16.717 -16.930 1.00 0.00 C ATOM 586 O SER A 41 0.429 -16.150 -18.022 1.00 0.00 O ATOM 587 CB SER A 41 -1.826 -15.728 -16.542 1.00 0.00 C ATOM 588 OG SER A 41 -3.123 -16.009 -16.045 1.00 0.00 O ATOM 0 H SER A 41 -0.557 -15.585 -14.356 1.00 0.00 H new ATOM 0 HA SER A 41 -1.257 -17.765 -16.159 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.513 -14.737 -16.212 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.847 -15.709 -17.632 1.00 0.00 H new ATOM 0 HG SER A 41 -3.750 -15.326 -16.363 1.00 0.00 H new ATOM 594 N GLY A 42 1.521 -17.310 -16.434 1.00 0.00 N ATOM 595 CA GLY A 42 2.769 -17.316 -17.174 1.00 0.00 C ATOM 596 C GLY A 42 3.110 -18.687 -17.724 1.00 0.00 C ATOM 597 O GLY A 42 2.870 -18.988 -18.893 1.00 0.00 O ATOM 0 H GLY A 42 1.555 -17.786 -15.533 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.704 -16.604 -17.997 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.575 -16.978 -16.523 1.00 0.00 H new ATOM 601 N PRO A 43 3.687 -19.545 -16.869 1.00 0.00 N ATOM 602 CA PRO A 43 4.075 -20.905 -17.254 1.00 0.00 C ATOM 603 C PRO A 43 2.869 -21.805 -17.497 1.00 0.00 C ATOM 604 O PRO A 43 1.941 -21.848 -16.690 1.00 0.00 O ATOM 605 CB PRO A 43 4.876 -21.400 -16.047 1.00 0.00 C ATOM 606 CG PRO A 43 4.365 -20.601 -14.899 1.00 0.00 C ATOM 607 CD PRO A 43 4.003 -19.254 -15.460 1.00 0.00 C ATOM 0 HA PRO A 43 4.634 -20.920 -18.190 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.727 -22.467 -15.884 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.945 -21.246 -16.192 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.498 -21.081 -14.445 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.122 -20.509 -14.120 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.151 -18.817 -14.939 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.828 -18.547 -15.371 1.00 0.00 H new ATOM 615 N SER A 44 2.889 -22.524 -18.615 1.00 0.00 N ATOM 616 CA SER A 44 1.794 -23.421 -18.967 1.00 0.00 C ATOM 617 C SER A 44 0.451 -22.706 -18.864 1.00 0.00 C ATOM 618 O SER A 44 -0.541 -23.285 -18.422 1.00 0.00 O ATOM 619 CB SER A 44 1.801 -24.650 -18.055 1.00 0.00 C ATOM 620 OG SER A 44 1.337 -24.324 -16.757 1.00 0.00 O ATOM 0 H SER A 44 3.651 -22.503 -19.292 1.00 0.00 H new ATOM 0 HA SER A 44 1.937 -23.741 -19.999 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.171 -25.429 -18.485 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.811 -25.055 -17.993 1.00 0.00 H new ATOM 0 HG SER A 44 1.160 -23.362 -16.705 1.00 0.00 H new ATOM 626 N SER A 45 0.427 -21.442 -19.276 1.00 0.00 N ATOM 627 CA SER A 45 -0.793 -20.645 -19.227 1.00 0.00 C ATOM 628 C SER A 45 -1.251 -20.267 -20.633 1.00 0.00 C ATOM 629 O SER A 45 -0.455 -19.824 -21.459 1.00 0.00 O ATOM 630 CB SER A 45 -0.568 -19.381 -18.395 1.00 0.00 C ATOM 631 OG SER A 45 -0.249 -19.704 -17.053 1.00 0.00 O ATOM 0 H SER A 45 1.239 -20.948 -19.647 1.00 0.00 H new ATOM 0 HA SER A 45 -1.572 -21.246 -18.759 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.239 -18.793 -18.832 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.464 -18.761 -18.420 1.00 0.00 H new ATOM 0 HG SER A 45 0.484 -20.355 -17.038 1.00 0.00 H new ATOM 637 N GLY A 46 -2.542 -20.447 -20.896 1.00 0.00 N ATOM 638 CA GLY A 46 -3.086 -20.121 -22.201 1.00 0.00 C ATOM 639 C GLY A 46 -3.453 -18.656 -22.327 1.00 0.00 C ATOM 640 O GLY A 46 -3.830 -18.224 -23.415 1.00 0.00 O ATOM 0 H GLY A 46 -3.221 -20.813 -20.228 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.357 -20.377 -22.969 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.970 -20.731 -22.385 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 200 -7.315 -5.432 -6.042 1.00 0.00 ZN