USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 314 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+ -132:sc= 0.0897 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -59:sc= 0.0109 USER MOD Single : A 5 SER OG : rot -55:sc= 0.0565 USER MOD Single : A 6 SER OG : rot 49:sc= 1.14 USER MOD Single : A 8 THR OG1 : rot 180:sc= 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+ 172:sc= -3.46! (180deg=-3.59!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= 0.139 (180deg=-0.522!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 25 THR OG1 : rot -67:sc= 0.639 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.42 K(o=-1.4,f=-0.62) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -161:sc= -0.0342 (180deg=-0.282) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 25:sc= 0.035 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.501 26.725 11.098 1.00 0.00 N ATOM 2 CA GLY A 1 5.738 25.294 11.082 1.00 0.00 C ATOM 3 C GLY A 1 6.025 24.739 12.463 1.00 0.00 C ATOM 4 O GLY A 1 6.043 25.480 13.446 1.00 0.00 O ATOM 0 H1 GLY A 1 4.642 26.941 10.552 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.377 27.045 12.080 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.314 27.216 10.674 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.867 24.789 10.665 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.579 25.075 10.424 1.00 0.00 H new ATOM 8 N SER A 2 6.250 23.431 12.539 1.00 0.00 N ATOM 9 CA SER A 2 6.532 22.776 13.811 1.00 0.00 C ATOM 10 C SER A 2 8.028 22.522 13.971 1.00 0.00 C ATOM 11 O SER A 2 8.528 21.454 13.618 1.00 0.00 O ATOM 12 CB SER A 2 5.765 21.456 13.910 1.00 0.00 C ATOM 13 OG SER A 2 4.454 21.663 14.407 1.00 0.00 O ATOM 0 H SER A 2 6.242 22.804 11.735 1.00 0.00 H new ATOM 0 HA SER A 2 6.206 23.438 14.613 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.715 20.987 12.928 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.301 20.769 14.565 1.00 0.00 H new ATOM 0 HG SER A 2 3.984 20.804 14.459 1.00 0.00 H new ATOM 19 N SER A 3 8.736 23.511 14.507 1.00 0.00 N ATOM 20 CA SER A 3 10.175 23.398 14.711 1.00 0.00 C ATOM 21 C SER A 3 10.842 22.729 13.513 1.00 0.00 C ATOM 22 O SER A 3 11.723 21.885 13.670 1.00 0.00 O ATOM 23 CB SER A 3 10.470 22.602 15.983 1.00 0.00 C ATOM 24 OG SER A 3 11.775 22.872 16.463 1.00 0.00 O ATOM 0 H SER A 3 8.336 24.400 14.808 1.00 0.00 H new ATOM 0 HA SER A 3 10.582 24.403 14.818 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.738 22.853 16.751 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.367 21.536 15.781 1.00 0.00 H new ATOM 0 HG SER A 3 12.431 22.644 15.772 1.00 0.00 H new ATOM 30 N GLY A 4 10.415 23.114 12.314 1.00 0.00 N ATOM 31 CA GLY A 4 10.981 22.543 11.106 1.00 0.00 C ATOM 32 C GLY A 4 10.324 21.231 10.722 1.00 0.00 C ATOM 33 O GLY A 4 9.100 21.109 10.758 1.00 0.00 O ATOM 0 H GLY A 4 9.687 23.811 12.158 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.873 23.254 10.287 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.049 22.382 11.250 1.00 0.00 H new ATOM 37 N SER A 5 11.139 20.249 10.351 1.00 0.00 N ATOM 38 CA SER A 5 10.630 18.942 9.953 1.00 0.00 C ATOM 39 C SER A 5 9.667 19.069 8.777 1.00 0.00 C ATOM 40 O SER A 5 8.641 18.392 8.725 1.00 0.00 O ATOM 41 CB SER A 5 9.927 18.265 11.132 1.00 0.00 C ATOM 42 OG SER A 5 9.803 16.870 10.918 1.00 0.00 O ATOM 0 H SER A 5 12.155 20.334 10.318 1.00 0.00 H new ATOM 0 HA SER A 5 11.476 18.329 9.642 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.489 18.447 12.048 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.939 18.704 11.271 1.00 0.00 H new ATOM 0 HG SER A 5 9.345 16.709 10.067 1.00 0.00 H new ATOM 48 N SER A 6 10.005 19.944 7.835 1.00 0.00 N ATOM 49 CA SER A 6 9.170 20.164 6.661 1.00 0.00 C ATOM 50 C SER A 6 9.856 19.646 5.400 1.00 0.00 C ATOM 51 O SER A 6 10.643 20.353 4.773 1.00 0.00 O ATOM 52 CB SER A 6 8.852 21.653 6.507 1.00 0.00 C ATOM 53 OG SER A 6 10.029 22.403 6.262 1.00 0.00 O ATOM 0 H SER A 6 10.852 20.512 7.863 1.00 0.00 H new ATOM 0 HA SER A 6 8.240 19.613 6.800 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.149 21.795 5.686 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.365 22.019 7.411 1.00 0.00 H new ATOM 0 HG SER A 6 10.547 21.975 5.549 1.00 0.00 H new ATOM 59 N GLY A 7 9.551 18.404 5.036 1.00 0.00 N ATOM 60 CA GLY A 7 10.147 17.811 3.853 1.00 0.00 C ATOM 61 C GLY A 7 9.340 18.083 2.599 1.00 0.00 C ATOM 62 O GLY A 7 8.121 18.250 2.659 1.00 0.00 O ATOM 0 H GLY A 7 8.902 17.798 5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.156 18.202 3.724 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.238 16.734 3.996 1.00 0.00 H new ATOM 66 N THR A 8 10.020 18.129 1.458 1.00 0.00 N ATOM 67 CA THR A 8 9.359 18.386 0.184 1.00 0.00 C ATOM 68 C THR A 8 9.736 17.334 -0.852 1.00 0.00 C ATOM 69 O THR A 8 9.859 17.634 -2.039 1.00 0.00 O ATOM 70 CB THR A 8 9.717 19.781 -0.363 1.00 0.00 C ATOM 71 OG1 THR A 8 11.129 19.874 -0.582 1.00 0.00 O ATOM 72 CG2 THR A 8 9.275 20.870 0.603 1.00 0.00 C ATOM 0 H THR A 8 11.028 17.992 1.390 1.00 0.00 H new ATOM 0 HA THR A 8 8.286 18.341 0.369 1.00 0.00 H new ATOM 0 HB THR A 8 9.194 19.922 -1.309 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.348 20.763 -0.931 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.538 21.846 0.196 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.196 20.815 0.744 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.774 20.730 1.562 1.00 0.00 H new ATOM 80 N GLY A 9 9.918 16.098 -0.396 1.00 0.00 N ATOM 81 CA GLY A 9 10.279 15.020 -1.298 1.00 0.00 C ATOM 82 C GLY A 9 9.069 14.385 -1.955 1.00 0.00 C ATOM 83 O GLY A 9 7.937 14.594 -1.520 1.00 0.00 O ATOM 0 H GLY A 9 9.822 15.824 0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.948 15.404 -2.069 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.831 14.259 -0.747 1.00 0.00 H new ATOM 87 N GLU A 10 9.309 13.609 -3.007 1.00 0.00 N ATOM 88 CA GLU A 10 8.229 12.944 -3.727 1.00 0.00 C ATOM 89 C GLU A 10 7.780 11.684 -2.992 1.00 0.00 C ATOM 90 O GLU A 10 8.522 10.705 -2.904 1.00 0.00 O ATOM 91 CB GLU A 10 8.675 12.587 -5.146 1.00 0.00 C ATOM 92 CG GLU A 10 9.475 13.686 -5.826 1.00 0.00 C ATOM 93 CD GLU A 10 10.947 13.644 -5.465 1.00 0.00 C ATOM 94 OE1 GLU A 10 11.648 12.723 -5.934 1.00 0.00 O ATOM 95 OE2 GLU A 10 11.399 14.534 -4.714 1.00 0.00 O ATOM 0 H GLU A 10 10.241 13.425 -3.380 1.00 0.00 H new ATOM 0 HA GLU A 10 7.386 13.633 -3.781 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.277 11.679 -5.111 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.795 12.363 -5.749 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.367 13.593 -6.907 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.064 14.656 -5.546 1.00 0.00 H new ATOM 102 N LYS A 11 6.561 11.716 -2.464 1.00 0.00 N ATOM 103 CA LYS A 11 6.011 10.578 -1.737 1.00 0.00 C ATOM 104 C LYS A 11 4.640 10.194 -2.284 1.00 0.00 C ATOM 105 O LYS A 11 3.700 9.925 -1.536 1.00 0.00 O ATOM 106 CB LYS A 11 5.905 10.903 -0.245 1.00 0.00 C ATOM 107 CG LYS A 11 5.589 12.361 0.038 1.00 0.00 C ATOM 108 CD LYS A 11 4.094 12.627 -0.003 1.00 0.00 C ATOM 109 CE LYS A 11 3.793 14.053 -0.439 1.00 0.00 C ATOM 110 NZ LYS A 11 2.527 14.560 0.160 1.00 0.00 N ATOM 0 H LYS A 11 5.935 12.519 -2.526 1.00 0.00 H new ATOM 0 HA LYS A 11 6.685 9.732 -1.871 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.130 10.279 0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.844 10.642 0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.981 12.636 1.017 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.092 12.992 -0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.618 11.927 -0.690 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.664 12.449 0.983 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.618 14.703 -0.149 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.722 14.093 -1.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.357 15.534 -0.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.735 13.954 -0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.603 14.546 1.197 1.00 0.00 H new ATOM 124 N PRO A 12 4.522 10.165 -3.620 1.00 0.00 N ATOM 125 CA PRO A 12 3.270 9.812 -4.296 1.00 0.00 C ATOM 126 C PRO A 12 2.919 8.337 -4.135 1.00 0.00 C ATOM 127 O PRO A 12 1.777 7.933 -4.355 1.00 0.00 O ATOM 128 CB PRO A 12 3.556 10.137 -5.764 1.00 0.00 C ATOM 129 CG PRO A 12 5.036 10.030 -5.894 1.00 0.00 C ATOM 130 CD PRO A 12 5.601 10.473 -4.573 1.00 0.00 C ATOM 0 HA PRO A 12 2.418 10.352 -3.884 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.049 9.439 -6.430 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.207 11.136 -6.024 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.335 9.007 -6.123 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.403 10.658 -6.706 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.518 9.937 -4.328 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.844 11.536 -4.576 1.00 0.00 H new ATOM 138 N TYR A 13 3.908 7.538 -3.749 1.00 0.00 N ATOM 139 CA TYR A 13 3.704 6.106 -3.561 1.00 0.00 C ATOM 140 C TYR A 13 3.112 5.817 -2.185 1.00 0.00 C ATOM 141 O TYR A 13 3.819 5.406 -1.265 1.00 0.00 O ATOM 142 CB TYR A 13 5.026 5.355 -3.728 1.00 0.00 C ATOM 143 CG TYR A 13 5.631 5.494 -5.106 1.00 0.00 C ATOM 144 CD1 TYR A 13 6.222 6.684 -5.511 1.00 0.00 C ATOM 145 CD2 TYR A 13 5.613 4.433 -6.004 1.00 0.00 C ATOM 146 CE1 TYR A 13 6.776 6.816 -6.769 1.00 0.00 C ATOM 147 CE2 TYR A 13 6.166 4.555 -7.264 1.00 0.00 C ATOM 148 CZ TYR A 13 6.745 5.748 -7.642 1.00 0.00 C ATOM 149 OH TYR A 13 7.297 5.874 -8.897 1.00 0.00 O ATOM 0 H TYR A 13 4.858 7.857 -3.560 1.00 0.00 H new ATOM 0 HA TYR A 13 3.000 5.762 -4.319 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.738 5.722 -2.989 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.863 4.298 -3.517 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.249 7.521 -4.829 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.159 3.498 -5.712 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.231 7.749 -7.068 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.145 3.721 -7.949 1.00 0.00 H new ATOM 0 HH TYR A 13 7.193 5.031 -9.386 1.00 0.00 H new ATOM 159 N LYS A 14 1.808 6.034 -2.051 1.00 0.00 N ATOM 160 CA LYS A 14 1.117 5.796 -0.790 1.00 0.00 C ATOM 161 C LYS A 14 0.206 4.577 -0.890 1.00 0.00 C ATOM 162 O LYS A 14 0.155 3.911 -1.925 1.00 0.00 O ATOM 163 CB LYS A 14 0.298 7.027 -0.393 1.00 0.00 C ATOM 164 CG LYS A 14 -1.128 7.003 -0.916 1.00 0.00 C ATOM 165 CD LYS A 14 -2.008 7.999 -0.180 1.00 0.00 C ATOM 166 CE LYS A 14 -1.829 7.895 1.327 1.00 0.00 C ATOM 167 NZ LYS A 14 -0.750 8.796 1.820 1.00 0.00 N ATOM 0 H LYS A 14 1.208 6.375 -2.802 1.00 0.00 H new ATOM 0 HA LYS A 14 1.868 5.604 -0.024 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.276 7.103 0.694 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.798 7.921 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.130 7.232 -1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.540 6.000 -0.805 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.767 9.010 -0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.053 7.822 -0.436 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.767 8.146 1.822 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.593 6.865 1.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.748 8.799 2.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.170 8.458 1.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.917 9.761 1.471 1.00 0.00 H new ATOM 181 N CYS A 15 -0.513 4.291 0.190 1.00 0.00 N ATOM 182 CA CYS A 15 -1.423 3.153 0.224 1.00 0.00 C ATOM 183 C CYS A 15 -2.859 3.595 -0.046 1.00 0.00 C ATOM 184 O CYS A 15 -3.494 4.224 0.799 1.00 0.00 O ATOM 185 CB CYS A 15 -1.342 2.448 1.579 1.00 0.00 C ATOM 186 SG CYS A 15 -1.914 0.718 1.553 1.00 0.00 S ATOM 0 H CYS A 15 -0.483 4.832 1.054 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.122 2.457 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.310 2.473 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.937 3.005 2.303 1.00 0.00 H new ATOM 191 N ASN A 16 -3.362 3.262 -1.230 1.00 0.00 N ATOM 192 CA ASN A 16 -4.722 3.625 -1.612 1.00 0.00 C ATOM 193 C ASN A 16 -5.743 2.762 -0.876 1.00 0.00 C ATOM 194 O ASN A 16 -6.938 2.814 -1.166 1.00 0.00 O ATOM 195 CB ASN A 16 -4.907 3.477 -3.123 1.00 0.00 C ATOM 196 CG ASN A 16 -5.939 4.440 -3.677 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.093 4.072 -3.897 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.526 5.681 -3.906 1.00 0.00 N ATOM 0 H ASN A 16 -2.849 2.742 -1.941 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.885 4.666 -1.333 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.952 3.646 -3.621 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.209 2.455 -3.351 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.175 6.374 -4.279 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.560 5.942 -3.709 1.00 0.00 H new ATOM 205 N GLU A 17 -5.262 1.970 0.077 1.00 0.00 N ATOM 206 CA GLU A 17 -6.133 1.096 0.854 1.00 0.00 C ATOM 207 C GLU A 17 -6.460 1.717 2.209 1.00 0.00 C ATOM 208 O GLU A 17 -7.540 1.502 2.759 1.00 0.00 O ATOM 209 CB GLU A 17 -5.475 -0.271 1.053 1.00 0.00 C ATOM 210 CG GLU A 17 -5.210 -1.014 -0.245 1.00 0.00 C ATOM 211 CD GLU A 17 -5.091 -2.513 -0.046 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.082 -3.132 0.395 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.008 -3.066 -0.330 1.00 0.00 O ATOM 0 H GLU A 17 -4.275 1.916 0.329 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.062 0.967 0.299 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.533 -0.137 1.584 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.115 -0.884 1.688 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.017 -0.808 -0.948 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.291 -0.637 -0.694 1.00 0.00 H new ATOM 220 N CYS A 18 -5.519 2.489 2.741 1.00 0.00 N ATOM 221 CA CYS A 18 -5.704 3.142 4.032 1.00 0.00 C ATOM 222 C CYS A 18 -5.375 4.630 3.941 1.00 0.00 C ATOM 223 O CYS A 18 -5.919 5.443 4.686 1.00 0.00 O ATOM 224 CB CYS A 18 -4.825 2.478 5.093 1.00 0.00 C ATOM 225 SG CYS A 18 -3.039 2.576 4.748 1.00 0.00 S ATOM 0 H CYS A 18 -4.620 2.678 2.298 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.750 3.036 4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.024 2.945 6.058 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.110 1.430 5.181 1.00 0.00 H new ATOM 230 N GLY A 19 -4.480 4.977 3.021 1.00 0.00 N ATOM 231 CA GLY A 19 -4.094 6.366 2.849 1.00 0.00 C ATOM 232 C GLY A 19 -2.845 6.721 3.631 1.00 0.00 C ATOM 233 O GLY A 19 -2.750 7.806 4.204 1.00 0.00 O ATOM 0 H GLY A 19 -4.016 4.322 2.392 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.925 6.565 1.791 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.914 7.010 3.167 1.00 0.00 H new ATOM 237 N LYS A 20 -1.884 5.804 3.655 1.00 0.00 N ATOM 238 CA LYS A 20 -0.633 6.025 4.373 1.00 0.00 C ATOM 239 C LYS A 20 0.484 6.417 3.411 1.00 0.00 C ATOM 240 O LYS A 20 0.705 5.753 2.399 1.00 0.00 O ATOM 241 CB LYS A 20 -0.237 4.766 5.147 1.00 0.00 C ATOM 242 CG LYS A 20 0.711 5.036 6.302 1.00 0.00 C ATOM 243 CD LYS A 20 2.043 5.581 5.815 1.00 0.00 C ATOM 244 CE LYS A 20 3.181 5.183 6.743 1.00 0.00 C ATOM 245 NZ LYS A 20 3.166 3.725 7.046 1.00 0.00 N ATOM 0 H LYS A 20 -1.947 4.901 3.186 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.786 6.843 5.077 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.138 4.287 5.531 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.231 4.060 4.461 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.255 5.749 6.989 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.876 4.115 6.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.244 5.209 4.810 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.990 6.668 5.748 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.133 5.449 6.284 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.106 5.748 7.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.072 3.451 7.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.391 3.516 7.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.024 3.189 6.166 1.00 0.00 H new ATOM 259 N ALA A 21 1.186 7.497 3.735 1.00 0.00 N ATOM 260 CA ALA A 21 2.282 7.975 2.902 1.00 0.00 C ATOM 261 C ALA A 21 3.616 7.400 3.368 1.00 0.00 C ATOM 262 O ALA A 21 3.922 7.404 4.560 1.00 0.00 O ATOM 263 CB ALA A 21 2.328 9.495 2.911 1.00 0.00 C ATOM 0 H ALA A 21 1.015 8.058 4.569 1.00 0.00 H new ATOM 0 HA ALA A 21 2.106 7.635 1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.152 9.838 2.285 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.389 9.890 2.524 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.477 9.848 3.931 1.00 0.00 H new ATOM 269 N PHE A 22 4.405 6.906 2.420 1.00 0.00 N ATOM 270 CA PHE A 22 5.706 6.327 2.734 1.00 0.00 C ATOM 271 C PHE A 22 6.829 7.122 2.075 1.00 0.00 C ATOM 272 O PHE A 22 6.580 8.023 1.274 1.00 0.00 O ATOM 273 CB PHE A 22 5.762 4.868 2.275 1.00 0.00 C ATOM 274 CG PHE A 22 4.593 4.048 2.741 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.337 4.231 2.186 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.751 3.095 3.734 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.259 3.477 2.612 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.677 2.338 4.164 1.00 0.00 C ATOM 279 CZ PHE A 22 2.429 2.531 3.603 1.00 0.00 C ATOM 0 H PHE A 22 4.166 6.895 1.428 1.00 0.00 H new ATOM 0 HA PHE A 22 5.842 6.367 3.815 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.805 4.839 1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.683 4.415 2.642 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.198 4.971 1.412 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.724 2.942 4.177 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.285 3.628 2.170 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.813 1.597 4.937 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.588 1.943 3.939 1.00 0.00 H new ATOM 289 N SER A 23 8.068 6.783 2.419 1.00 0.00 N ATOM 290 CA SER A 23 9.230 7.467 1.865 1.00 0.00 C ATOM 291 C SER A 23 9.637 6.853 0.529 1.00 0.00 C ATOM 292 O SER A 23 10.032 7.561 -0.396 1.00 0.00 O ATOM 293 CB SER A 23 10.401 7.403 2.847 1.00 0.00 C ATOM 294 OG SER A 23 10.106 8.108 4.040 1.00 0.00 O ATOM 0 H SER A 23 8.292 6.038 3.079 1.00 0.00 H new ATOM 0 HA SER A 23 8.961 8.510 1.698 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.626 6.363 3.082 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.292 7.825 2.383 1.00 0.00 H new ATOM 0 HG SER A 23 10.870 8.050 4.651 1.00 0.00 H new ATOM 300 N GLN A 24 9.537 5.530 0.439 1.00 0.00 N ATOM 301 CA GLN A 24 9.895 4.820 -0.783 1.00 0.00 C ATOM 302 C GLN A 24 8.917 3.683 -1.059 1.00 0.00 C ATOM 303 O GLN A 24 8.210 3.225 -0.160 1.00 0.00 O ATOM 304 CB GLN A 24 11.319 4.269 -0.679 1.00 0.00 C ATOM 305 CG GLN A 24 11.901 3.832 -2.014 1.00 0.00 C ATOM 306 CD GLN A 24 13.409 3.682 -1.972 1.00 0.00 C ATOM 307 OE1 GLN A 24 13.968 3.187 -0.992 1.00 0.00 O ATOM 308 NE2 GLN A 24 14.076 4.109 -3.037 1.00 0.00 N ATOM 0 H GLN A 24 9.212 4.930 1.197 1.00 0.00 H new ATOM 0 HA GLN A 24 9.845 5.527 -1.611 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.964 5.032 -0.243 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.322 3.420 0.005 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.453 2.883 -2.308 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.633 4.561 -2.779 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.572 4.512 -3.827 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.093 4.034 -3.066 1.00 0.00 H new ATOM 317 N THR A 25 8.879 3.231 -2.309 1.00 0.00 N ATOM 318 CA THR A 25 7.986 2.149 -2.703 1.00 0.00 C ATOM 319 C THR A 25 8.084 0.975 -1.737 1.00 0.00 C ATOM 320 O THR A 25 7.071 0.470 -1.253 1.00 0.00 O ATOM 321 CB THR A 25 8.298 1.654 -4.128 1.00 0.00 C ATOM 322 OG1 THR A 25 8.179 2.735 -5.060 1.00 0.00 O ATOM 323 CG2 THR A 25 7.358 0.527 -4.528 1.00 0.00 C ATOM 0 H THR A 25 9.457 3.598 -3.065 1.00 0.00 H new ATOM 0 HA THR A 25 6.973 2.551 -2.679 1.00 0.00 H new ATOM 0 HB THR A 25 9.320 1.275 -4.141 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.241 3.011 -5.123 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.598 0.194 -5.538 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.473 -0.306 -3.835 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.329 0.884 -4.499 1.00 0.00 H new ATOM 331 N SER A 26 9.311 0.544 -1.459 1.00 0.00 N ATOM 332 CA SER A 26 9.541 -0.574 -0.551 1.00 0.00 C ATOM 333 C SER A 26 8.729 -0.410 0.730 1.00 0.00 C ATOM 334 O SER A 26 7.985 -1.307 1.127 1.00 0.00 O ATOM 335 CB SER A 26 11.029 -0.687 -0.215 1.00 0.00 C ATOM 336 OG SER A 26 11.360 -2.002 0.197 1.00 0.00 O ATOM 0 H SER A 26 10.160 0.952 -1.849 1.00 0.00 H new ATOM 0 HA SER A 26 9.218 -1.488 -1.050 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.624 -0.415 -1.087 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.281 0.020 0.576 1.00 0.00 H new ATOM 0 HG SER A 26 12.317 -2.049 0.404 1.00 0.00 H new ATOM 342 N LYS A 27 8.877 0.743 1.373 1.00 0.00 N ATOM 343 CA LYS A 27 8.158 1.028 2.609 1.00 0.00 C ATOM 344 C LYS A 27 6.661 0.793 2.434 1.00 0.00 C ATOM 345 O LYS A 27 6.010 0.206 3.299 1.00 0.00 O ATOM 346 CB LYS A 27 8.410 2.473 3.048 1.00 0.00 C ATOM 347 CG LYS A 27 9.823 2.719 3.547 1.00 0.00 C ATOM 348 CD LYS A 27 10.050 2.092 4.912 1.00 0.00 C ATOM 349 CE LYS A 27 9.575 3.006 6.031 1.00 0.00 C ATOM 350 NZ LYS A 27 9.245 2.243 7.267 1.00 0.00 N ATOM 0 H LYS A 27 9.489 1.496 1.058 1.00 0.00 H new ATOM 0 HA LYS A 27 8.527 0.351 3.379 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.209 3.139 2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.705 2.732 3.837 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.538 2.309 2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.008 3.792 3.603 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.521 1.140 4.969 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.110 1.876 5.043 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.349 3.741 6.253 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.696 3.559 5.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.925 2.901 8.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.489 1.559 7.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.090 1.735 7.598 1.00 0.00 H new ATOM 364 N LEU A 28 6.122 1.253 1.311 1.00 0.00 N ATOM 365 CA LEU A 28 4.701 1.090 1.022 1.00 0.00 C ATOM 366 C LEU A 28 4.316 -0.385 0.994 1.00 0.00 C ATOM 367 O LEU A 28 3.488 -0.836 1.785 1.00 0.00 O ATOM 368 CB LEU A 28 4.355 1.745 -0.317 1.00 0.00 C ATOM 369 CG LEU A 28 3.080 1.245 -0.998 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.848 1.769 -0.277 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.061 1.660 -2.462 1.00 0.00 C ATOM 0 H LEU A 28 6.647 1.742 0.586 1.00 0.00 H new ATOM 0 HA LEU A 28 4.136 1.578 1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.262 2.820 -0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.191 1.594 -1.000 1.00 0.00 H new ATOM 0 HG LEU A 28 3.067 0.156 -0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.951 1.403 -0.776 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.856 1.422 0.756 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.853 2.859 -0.293 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.147 1.296 -2.931 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.097 2.747 -2.533 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.925 1.234 -2.972 1.00 0.00 H new ATOM 383 N ALA A 29 4.924 -1.133 0.079 1.00 0.00 N ATOM 384 CA ALA A 29 4.648 -2.559 -0.049 1.00 0.00 C ATOM 385 C ALA A 29 4.722 -3.256 1.305 1.00 0.00 C ATOM 386 O ALA A 29 3.726 -3.786 1.796 1.00 0.00 O ATOM 387 CB ALA A 29 5.621 -3.199 -1.028 1.00 0.00 C ATOM 0 H ALA A 29 5.611 -0.775 -0.585 1.00 0.00 H new ATOM 0 HA ALA A 29 3.634 -2.675 -0.433 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.403 -4.264 -1.114 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.517 -2.727 -2.005 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.641 -3.065 -0.667 1.00 0.00 H new ATOM 393 N ARG A 30 5.909 -3.251 1.904 1.00 0.00 N ATOM 394 CA ARG A 30 6.113 -3.885 3.201 1.00 0.00 C ATOM 395 C ARG A 30 4.900 -3.678 4.104 1.00 0.00 C ATOM 396 O ARG A 30 4.623 -4.493 4.985 1.00 0.00 O ATOM 397 CB ARG A 30 7.366 -3.324 3.875 1.00 0.00 C ATOM 398 CG ARG A 30 8.623 -4.132 3.594 1.00 0.00 C ATOM 399 CD ARG A 30 8.887 -5.151 4.691 1.00 0.00 C ATOM 400 NE ARG A 30 7.999 -6.306 4.591 1.00 0.00 N ATOM 401 CZ ARG A 30 8.268 -7.489 5.131 1.00 0.00 C ATOM 402 NH1 ARG A 30 9.394 -7.672 5.807 1.00 0.00 N ATOM 403 NH2 ARG A 30 7.409 -8.492 4.997 1.00 0.00 N ATOM 0 H ARG A 30 6.743 -2.815 1.512 1.00 0.00 H new ATOM 0 HA ARG A 30 6.245 -4.955 3.038 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.521 -2.299 3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.202 -3.285 4.952 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.521 -4.644 2.637 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.477 -3.460 3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.923 -5.485 4.634 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.758 -4.678 5.664 1.00 0.00 H new ATOM 0 HE ARG A 30 7.124 -6.198 4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.056 -6.903 5.913 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.598 -8.582 6.221 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.541 -8.355 4.479 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.617 -9.400 5.412 1.00 0.00 H new ATOM 417 N HIS A 31 4.182 -2.583 3.879 1.00 0.00 N ATOM 418 CA HIS A 31 2.999 -2.269 4.672 1.00 0.00 C ATOM 419 C HIS A 31 1.747 -2.876 4.045 1.00 0.00 C ATOM 420 O HIS A 31 0.953 -3.524 4.726 1.00 0.00 O ATOM 421 CB HIS A 31 2.834 -0.754 4.804 1.00 0.00 C ATOM 422 CG HIS A 31 1.425 -0.326 5.073 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.993 0.108 6.309 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.346 -0.266 4.258 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.290 0.416 6.242 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.706 0.198 5.008 1.00 0.00 N ATOM 0 H HIS A 31 4.398 -1.898 3.155 1.00 0.00 H new ATOM 0 HA HIS A 31 3.133 -2.700 5.664 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.474 -0.396 5.611 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.181 -0.278 3.887 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.574 0.180 7.145 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.318 -0.533 3.212 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.895 0.783 7.057 1.00 0.00 H new ATOM 434 N GLN A 32 1.578 -2.659 2.745 1.00 0.00 N ATOM 435 CA GLN A 32 0.422 -3.184 2.027 1.00 0.00 C ATOM 436 C GLN A 32 0.225 -4.667 2.323 1.00 0.00 C ATOM 437 O GLN A 32 -0.851 -5.218 2.092 1.00 0.00 O ATOM 438 CB GLN A 32 0.590 -2.970 0.522 1.00 0.00 C ATOM 439 CG GLN A 32 0.538 -1.508 0.106 1.00 0.00 C ATOM 440 CD GLN A 32 0.658 -1.324 -1.394 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.039 -0.501 -1.988 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.545 -2.091 -2.016 1.00 0.00 N ATOM 0 H GLN A 32 2.226 -2.124 2.167 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.462 -2.644 2.367 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.543 -3.395 0.207 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.192 -3.517 -0.004 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.400 -1.070 0.448 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.343 -0.965 0.601 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.102 -2.760 -1.485 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.670 -2.011 -3.025 1.00 0.00 H new ATOM 451 N ARG A 33 1.272 -5.307 2.834 1.00 0.00 N ATOM 452 CA ARG A 33 1.214 -6.727 3.160 1.00 0.00 C ATOM 453 C ARG A 33 0.128 -7.004 4.196 1.00 0.00 C ATOM 454 O ARG A 33 -0.314 -8.142 4.357 1.00 0.00 O ATOM 455 CB ARG A 33 2.568 -7.208 3.684 1.00 0.00 C ATOM 456 CG ARG A 33 3.754 -6.607 2.948 1.00 0.00 C ATOM 457 CD ARG A 33 3.599 -6.737 1.441 1.00 0.00 C ATOM 458 NE ARG A 33 4.001 -8.056 0.961 1.00 0.00 N ATOM 459 CZ ARG A 33 4.273 -8.325 -0.311 1.00 0.00 C ATOM 460 NH1 ARG A 33 4.186 -7.369 -1.227 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.633 -9.550 -0.670 1.00 0.00 N ATOM 0 H ARG A 33 2.170 -4.865 3.031 1.00 0.00 H new ATOM 0 HA ARG A 33 0.970 -7.273 2.249 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.646 -6.963 4.743 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.614 -8.294 3.604 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.854 -5.555 3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.670 -7.105 3.265 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.560 -6.552 1.166 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.200 -5.973 0.948 1.00 0.00 H new ATOM 0 HE ARG A 33 4.077 -8.813 1.640 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.910 -6.426 -0.955 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.395 -7.578 -2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.701 -10.288 0.031 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.841 -9.755 -1.647 1.00 0.00 H new ATOM 475 N ILE A 34 -0.296 -5.956 4.895 1.00 0.00 N ATOM 476 CA ILE A 34 -1.329 -6.087 5.914 1.00 0.00 C ATOM 477 C ILE A 34 -2.721 -5.930 5.310 1.00 0.00 C ATOM 478 O ILE A 34 -3.729 -6.061 6.004 1.00 0.00 O ATOM 479 CB ILE A 34 -1.149 -5.046 7.035 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.965 -3.788 6.730 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.323 -4.701 7.205 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.670 -3.192 5.371 1.00 0.00 C ATOM 0 H ILE A 34 0.060 -5.008 4.774 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.229 -7.087 6.337 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.513 -5.474 7.969 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.026 -4.030 6.789 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.765 -3.040 7.497 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.435 -3.964 8.001 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.880 -5.601 7.464 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.710 -4.290 6.273 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.284 -2.304 5.222 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.616 -2.919 5.314 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.897 -3.924 4.596 1.00 0.00 H new ATOM 494 N HIS A 35 -2.768 -5.651 4.011 1.00 0.00 N ATOM 495 CA HIS A 35 -4.036 -5.479 3.311 1.00 0.00 C ATOM 496 C HIS A 35 -4.422 -6.752 2.565 1.00 0.00 C ATOM 497 O HIS A 35 -5.603 -7.077 2.439 1.00 0.00 O ATOM 498 CB HIS A 35 -3.948 -4.307 2.333 1.00 0.00 C ATOM 499 CG HIS A 35 -4.066 -2.967 2.991 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.091 -2.640 3.854 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.280 -1.868 2.909 1.00 0.00 C ATOM 502 CE1 HIS A 35 -4.930 -1.398 4.273 1.00 0.00 C ATOM 503 NE2 HIS A 35 -3.838 -0.907 3.715 1.00 0.00 N ATOM 0 H HIS A 35 -1.943 -5.539 3.422 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.806 -5.266 4.053 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.998 -4.359 1.801 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.737 -4.407 1.587 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.854 -3.260 4.126 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.381 -1.766 2.319 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.581 -0.873 4.956 1.00 0.00 H new ATOM 511 N THR A 36 -3.418 -7.470 2.071 1.00 0.00 N ATOM 512 CA THR A 36 -3.652 -8.707 1.336 1.00 0.00 C ATOM 513 C THR A 36 -4.264 -9.774 2.236 1.00 0.00 C ATOM 514 O THR A 36 -3.912 -9.886 3.410 1.00 0.00 O ATOM 515 CB THR A 36 -2.348 -9.253 0.725 1.00 0.00 C ATOM 516 OG1 THR A 36 -2.595 -10.510 0.085 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.279 -9.423 1.794 1.00 0.00 C ATOM 0 H THR A 36 -2.435 -7.216 2.167 1.00 0.00 H new ATOM 0 HA THR A 36 -4.349 -8.470 0.532 1.00 0.00 H new ATOM 0 HB THR A 36 -1.990 -8.535 -0.013 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.761 -10.849 -0.302 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.367 -9.810 1.339 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.072 -8.459 2.258 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.631 -10.123 2.552 1.00 0.00 H new ATOM 525 N GLY A 37 -5.181 -10.558 1.678 1.00 0.00 N ATOM 526 CA GLY A 37 -5.827 -11.607 2.445 1.00 0.00 C ATOM 527 C GLY A 37 -5.237 -12.976 2.167 1.00 0.00 C ATOM 528 O GLY A 37 -5.481 -13.560 1.111 1.00 0.00 O ATOM 0 H GLY A 37 -5.488 -10.485 0.708 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.735 -11.384 3.508 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.892 -11.620 2.212 1.00 0.00 H new ATOM 532 N GLU A 38 -4.458 -13.487 3.114 1.00 0.00 N ATOM 533 CA GLU A 38 -3.830 -14.795 2.963 1.00 0.00 C ATOM 534 C GLU A 38 -4.488 -15.823 3.879 1.00 0.00 C ATOM 535 O GLU A 38 -4.638 -16.990 3.516 1.00 0.00 O ATOM 536 CB GLU A 38 -2.334 -14.705 3.270 1.00 0.00 C ATOM 537 CG GLU A 38 -1.580 -13.756 2.353 1.00 0.00 C ATOM 538 CD GLU A 38 -0.169 -13.479 2.834 1.00 0.00 C ATOM 539 OE1 GLU A 38 -0.018 -12.814 3.880 1.00 0.00 O ATOM 540 OE2 GLU A 38 0.784 -13.927 2.163 1.00 0.00 O ATOM 0 H GLU A 38 -4.246 -13.016 3.994 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.963 -15.117 1.930 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.202 -14.380 4.302 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.895 -15.699 3.190 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.541 -14.180 1.350 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.126 -12.816 2.281 1.00 0.00 H new ATOM 547 N LYS A 39 -4.878 -15.382 5.070 1.00 0.00 N ATOM 548 CA LYS A 39 -5.521 -16.261 6.040 1.00 0.00 C ATOM 549 C LYS A 39 -7.037 -16.106 5.994 1.00 0.00 C ATOM 550 O LYS A 39 -7.568 -15.076 5.578 1.00 0.00 O ATOM 551 CB LYS A 39 -5.009 -15.960 7.450 1.00 0.00 C ATOM 552 CG LYS A 39 -3.602 -16.471 7.708 1.00 0.00 C ATOM 553 CD LYS A 39 -3.577 -17.982 7.867 1.00 0.00 C ATOM 554 CE LYS A 39 -4.004 -18.403 9.265 1.00 0.00 C ATOM 555 NZ LYS A 39 -2.987 -18.034 10.289 1.00 0.00 N ATOM 0 H LYS A 39 -4.760 -14.420 5.387 1.00 0.00 H new ATOM 0 HA LYS A 39 -5.271 -17.290 5.782 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.031 -14.882 7.613 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -5.688 -16.406 8.177 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.952 -16.180 6.883 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.203 -16.003 8.608 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.239 -18.437 7.131 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.572 -18.354 7.665 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.956 -17.932 9.512 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.167 -19.481 9.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.140 -18.598 11.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.035 -18.222 9.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.076 -17.023 10.518 1.00 0.00 H new ATOM 569 N PRO A 40 -7.754 -17.152 6.433 1.00 0.00 N ATOM 570 CA PRO A 40 -9.219 -17.154 6.454 1.00 0.00 C ATOM 571 C PRO A 40 -9.786 -16.201 7.501 1.00 0.00 C ATOM 572 O PRO A 40 -10.994 -15.975 7.560 1.00 0.00 O ATOM 573 CB PRO A 40 -9.566 -18.603 6.806 1.00 0.00 C ATOM 574 CG PRO A 40 -8.376 -19.109 7.546 1.00 0.00 C ATOM 575 CD PRO A 40 -7.188 -18.412 6.944 1.00 0.00 C ATOM 0 HA PRO A 40 -9.641 -16.818 5.507 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.466 -18.657 7.419 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.755 -19.194 5.910 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.457 -18.892 8.611 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.286 -20.191 7.447 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.410 -18.231 7.686 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.737 -19.003 6.146 1.00 0.00 H new ATOM 583 N SER A 41 -8.905 -15.645 8.327 1.00 0.00 N ATOM 584 CA SER A 41 -9.318 -14.718 9.374 1.00 0.00 C ATOM 585 C SER A 41 -10.454 -13.822 8.890 1.00 0.00 C ATOM 586 O SER A 41 -11.554 -13.845 9.439 1.00 0.00 O ATOM 587 CB SER A 41 -8.133 -13.861 9.823 1.00 0.00 C ATOM 588 OG SER A 41 -8.556 -12.815 10.680 1.00 0.00 O ATOM 0 H SER A 41 -7.901 -15.821 8.291 1.00 0.00 H new ATOM 0 HA SER A 41 -9.676 -15.303 10.221 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.403 -14.485 10.339 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.633 -13.441 8.950 1.00 0.00 H new ATOM 0 HG SER A 41 -7.780 -12.283 10.954 1.00 0.00 H new ATOM 594 N GLY A 42 -10.177 -13.033 7.856 1.00 0.00 N ATOM 595 CA GLY A 42 -11.185 -12.140 7.314 1.00 0.00 C ATOM 596 C GLY A 42 -10.580 -10.967 6.569 1.00 0.00 C ATOM 597 O GLY A 42 -9.382 -10.936 6.285 1.00 0.00 O ATOM 0 H GLY A 42 -9.273 -12.996 7.384 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.836 -12.698 6.640 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.810 -11.768 8.125 1.00 0.00 H new ATOM 601 N PRO A 43 -11.418 -9.974 6.240 1.00 0.00 N ATOM 602 CA PRO A 43 -10.981 -8.775 5.518 1.00 0.00 C ATOM 603 C PRO A 43 -10.095 -7.875 6.372 1.00 0.00 C ATOM 604 O PRO A 43 -9.675 -6.805 5.933 1.00 0.00 O ATOM 605 CB PRO A 43 -12.295 -8.066 5.180 1.00 0.00 C ATOM 606 CG PRO A 43 -13.255 -8.531 6.220 1.00 0.00 C ATOM 607 CD PRO A 43 -12.858 -9.944 6.548 1.00 0.00 C ATOM 0 HA PRO A 43 -10.377 -9.022 4.645 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.178 -6.983 5.205 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -12.639 -8.326 4.179 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -13.208 -7.897 7.105 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -14.280 -8.489 5.852 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.050 -10.183 7.594 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -13.412 -10.667 5.949 1.00 0.00 H new ATOM 615 N SER A 44 -9.813 -8.317 7.594 1.00 0.00 N ATOM 616 CA SER A 44 -8.979 -7.549 8.511 1.00 0.00 C ATOM 617 C SER A 44 -8.128 -8.475 9.375 1.00 0.00 C ATOM 618 O SER A 44 -8.509 -9.613 9.647 1.00 0.00 O ATOM 619 CB SER A 44 -9.848 -6.658 9.400 1.00 0.00 C ATOM 620 OG SER A 44 -10.112 -5.415 8.774 1.00 0.00 O ATOM 0 H SER A 44 -10.150 -9.203 7.971 1.00 0.00 H new ATOM 0 HA SER A 44 -8.314 -6.920 7.919 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.788 -7.165 9.620 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.346 -6.489 10.353 1.00 0.00 H new ATOM 0 HG SER A 44 -10.047 -5.518 7.802 1.00 0.00 H new ATOM 626 N SER A 45 -6.973 -7.977 9.805 1.00 0.00 N ATOM 627 CA SER A 45 -6.065 -8.759 10.635 1.00 0.00 C ATOM 628 C SER A 45 -6.568 -8.829 12.074 1.00 0.00 C ATOM 629 O SER A 45 -6.125 -8.071 12.936 1.00 0.00 O ATOM 630 CB SER A 45 -4.660 -8.153 10.603 1.00 0.00 C ATOM 631 OG SER A 45 -4.095 -8.244 9.307 1.00 0.00 O ATOM 0 H SER A 45 -6.644 -7.035 9.592 1.00 0.00 H new ATOM 0 HA SER A 45 -6.026 -9.771 10.232 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.704 -7.108 10.911 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.021 -8.670 11.319 1.00 0.00 H new ATOM 0 HG SER A 45 -3.198 -7.849 9.313 1.00 0.00 H new ATOM 637 N GLY A 46 -7.499 -9.745 12.325 1.00 0.00 N ATOM 638 CA GLY A 46 -8.048 -9.897 13.660 1.00 0.00 C ATOM 639 C GLY A 46 -8.562 -8.590 14.228 1.00 0.00 C ATOM 640 O GLY A 46 -7.931 -8.039 15.129 1.00 0.00 O ATOM 0 H GLY A 46 -7.882 -10.384 11.628 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.861 -10.623 13.635 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.281 -10.300 14.321 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.455 0.432 3.867 1.00 0.00 ZN