USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 350 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 14 HIS HD1 : A 14 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 37 HIS HD1 : A 37 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 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 24:sc= 0.00253 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0166 USER MOD Single : A 13 GLN : amide:sc= -4.04! C(o=-4!,f=-4.6!) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.166 X(o=0.17,f=-0.042) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -65:sc= 0.776 USER MOD Single : A 39 HIS : no HD1:sc= -0.0453 X(o=-0.045,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -123:sc= 0.0839 USER MOD Single : A 52 SER OG : rot 7:sc= 0.557 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.034 -8.563 31.557 1.00 0.00 N ATOM 2 CA GLY A 1 -7.746 -8.333 30.153 1.00 0.00 C ATOM 3 C GLY A 1 -8.993 -8.366 29.292 1.00 0.00 C ATOM 4 O GLY A 1 -9.758 -9.330 29.333 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.149 -8.531 32.103 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.682 -7.827 31.904 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.478 -9.497 31.672 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.256 -7.366 30.040 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.045 -9.089 29.801 1.00 0.00 H new ATOM 8 N SER A 2 -9.200 -7.310 28.512 1.00 0.00 N ATOM 9 CA SER A 2 -10.366 -7.220 27.641 1.00 0.00 C ATOM 10 C SER A 2 -9.964 -6.778 26.238 1.00 0.00 C ATOM 11 O SER A 2 -8.904 -6.183 26.043 1.00 0.00 O ATOM 12 CB SER A 2 -11.389 -6.242 28.223 1.00 0.00 C ATOM 13 OG SER A 2 -12.022 -6.786 29.368 1.00 0.00 O ATOM 0 H SER A 2 -8.576 -6.505 28.465 1.00 0.00 H new ATOM 0 HA SER A 2 -10.817 -8.210 27.575 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.894 -5.308 28.487 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.138 -6.003 27.468 1.00 0.00 H new ATOM 0 HG SER A 2 -12.669 -6.141 29.721 1.00 0.00 H new ATOM 19 N SER A 3 -10.818 -7.075 25.263 1.00 0.00 N ATOM 20 CA SER A 3 -10.550 -6.712 23.876 1.00 0.00 C ATOM 21 C SER A 3 -11.814 -6.191 23.198 1.00 0.00 C ATOM 22 O SER A 3 -12.900 -6.222 23.775 1.00 0.00 O ATOM 23 CB SER A 3 -10.005 -7.917 23.108 1.00 0.00 C ATOM 24 OG SER A 3 -11.042 -8.828 22.786 1.00 0.00 O ATOM 0 H SER A 3 -11.700 -7.566 25.408 1.00 0.00 H new ATOM 0 HA SER A 3 -9.802 -5.919 23.871 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.517 -7.579 22.194 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.247 -8.421 23.707 1.00 0.00 H new ATOM 0 HG SER A 3 -10.668 -9.589 22.294 1.00 0.00 H new ATOM 30 N GLY A 4 -11.662 -5.712 21.967 1.00 0.00 N ATOM 31 CA GLY A 4 -12.798 -5.190 21.229 1.00 0.00 C ATOM 32 C GLY A 4 -12.380 -4.401 20.004 1.00 0.00 C ATOM 33 O GLY A 4 -12.446 -3.172 19.996 1.00 0.00 O ATOM 0 H GLY A 4 -10.773 -5.676 21.468 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.440 -6.016 20.924 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.391 -4.551 21.884 1.00 0.00 H new ATOM 37 N SER A 5 -11.947 -5.109 18.965 1.00 0.00 N ATOM 38 CA SER A 5 -11.512 -4.467 17.731 1.00 0.00 C ATOM 39 C SER A 5 -11.490 -5.465 16.577 1.00 0.00 C ATOM 40 O SER A 5 -10.978 -6.576 16.713 1.00 0.00 O ATOM 41 CB SER A 5 -10.123 -3.851 17.914 1.00 0.00 C ATOM 42 OG SER A 5 -9.142 -4.855 18.107 1.00 0.00 O ATOM 0 H SER A 5 -11.888 -6.127 18.954 1.00 0.00 H new ATOM 0 HA SER A 5 -12.224 -3.677 17.491 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.869 -3.253 17.039 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.131 -3.176 18.770 1.00 0.00 H new ATOM 0 HG SER A 5 -9.454 -5.697 17.714 1.00 0.00 H new ATOM 48 N SER A 6 -12.049 -5.060 15.442 1.00 0.00 N ATOM 49 CA SER A 6 -12.099 -5.919 14.265 1.00 0.00 C ATOM 50 C SER A 6 -11.476 -5.223 13.058 1.00 0.00 C ATOM 51 O SER A 6 -11.710 -4.039 12.821 1.00 0.00 O ATOM 52 CB SER A 6 -13.544 -6.310 13.952 1.00 0.00 C ATOM 53 OG SER A 6 -14.256 -5.224 13.385 1.00 0.00 O ATOM 0 H SER A 6 -12.474 -4.142 15.312 1.00 0.00 H new ATOM 0 HA SER A 6 -11.525 -6.821 14.480 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.554 -7.155 13.263 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.041 -6.637 14.865 1.00 0.00 H new ATOM 0 HG SER A 6 -15.176 -5.501 13.193 1.00 0.00 H new ATOM 59 N GLY A 7 -10.681 -5.970 12.297 1.00 0.00 N ATOM 60 CA GLY A 7 -10.036 -5.409 11.124 1.00 0.00 C ATOM 61 C GLY A 7 -9.417 -6.472 10.239 1.00 0.00 C ATOM 62 O GLY A 7 -9.722 -7.657 10.375 1.00 0.00 O ATOM 0 H GLY A 7 -10.472 -6.953 12.472 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.767 -4.841 10.548 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.263 -4.707 11.439 1.00 0.00 H new ATOM 66 N GLU A 8 -8.547 -6.049 9.327 1.00 0.00 N ATOM 67 CA GLU A 8 -7.886 -6.974 8.414 1.00 0.00 C ATOM 68 C GLU A 8 -6.383 -7.013 8.673 1.00 0.00 C ATOM 69 O GLU A 8 -5.722 -8.016 8.405 1.00 0.00 O ATOM 70 CB GLU A 8 -8.156 -6.573 6.963 1.00 0.00 C ATOM 71 CG GLU A 8 -9.569 -6.881 6.498 1.00 0.00 C ATOM 72 CD GLU A 8 -10.620 -6.120 7.282 1.00 0.00 C ATOM 73 OE1 GLU A 8 -10.370 -4.946 7.626 1.00 0.00 O ATOM 74 OE2 GLU A 8 -11.693 -6.699 7.551 1.00 0.00 O ATOM 0 H GLU A 8 -8.284 -5.072 9.201 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.292 -7.970 8.589 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.970 -5.505 6.850 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.449 -7.090 6.315 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.661 -6.635 5.440 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.754 -7.951 6.593 1.00 0.00 H new ATOM 81 N SER A 9 -5.850 -5.913 9.195 1.00 0.00 N ATOM 82 CA SER A 9 -4.424 -5.818 9.485 1.00 0.00 C ATOM 83 C SER A 9 -4.165 -4.827 10.616 1.00 0.00 C ATOM 84 O SER A 9 -4.538 -3.656 10.529 1.00 0.00 O ATOM 85 CB SER A 9 -3.654 -5.394 8.233 1.00 0.00 C ATOM 86 OG SER A 9 -3.777 -6.362 7.206 1.00 0.00 O ATOM 0 H SER A 9 -6.384 -5.075 9.426 1.00 0.00 H new ATOM 0 HA SER A 9 -4.076 -6.802 9.800 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.030 -4.434 7.879 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.602 -5.253 8.480 1.00 0.00 H new ATOM 0 HG SER A 9 -3.277 -6.067 6.416 1.00 0.00 H new ATOM 92 N LEU A 10 -3.523 -5.304 11.676 1.00 0.00 N ATOM 93 CA LEU A 10 -3.212 -4.461 12.826 1.00 0.00 C ATOM 94 C LEU A 10 -1.759 -4.637 13.254 1.00 0.00 C ATOM 95 O LEU A 10 -1.249 -5.757 13.313 1.00 0.00 O ATOM 96 CB LEU A 10 -4.143 -4.793 13.993 1.00 0.00 C ATOM 97 CG LEU A 10 -5.639 -4.611 13.732 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.457 -5.337 14.788 1.00 0.00 C ATOM 99 CD2 LEU A 10 -5.998 -3.132 13.700 1.00 0.00 C ATOM 0 H LEU A 10 -3.207 -6.270 11.764 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.362 -3.422 12.534 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.969 -5.828 14.287 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.864 -4.169 14.842 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.874 -5.043 12.759 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.519 -5.196 14.586 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.221 -6.401 14.763 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.219 -4.935 15.773 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.066 -3.021 13.513 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.748 -2.676 14.658 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.438 -2.639 12.906 1.00 0.00 H new ATOM 111 N CYS A 11 -1.097 -3.525 13.554 1.00 0.00 N ATOM 112 CA CYS A 11 0.298 -3.555 13.978 1.00 0.00 C ATOM 113 C CYS A 11 0.500 -4.559 15.110 1.00 0.00 C ATOM 114 O CYS A 11 -0.272 -4.617 16.067 1.00 0.00 O ATOM 115 CB CYS A 11 0.746 -2.164 14.429 1.00 0.00 C ATOM 116 SG CYS A 11 2.517 -1.831 14.166 1.00 0.00 S ATOM 0 H CYS A 11 -1.504 -2.591 13.511 1.00 0.00 H new ATOM 0 HA CYS A 11 0.904 -3.866 13.127 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.163 -1.415 13.893 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.519 -2.047 15.489 1.00 0.00 H new ATOM 121 N PRO A 12 1.564 -5.368 15.000 1.00 0.00 N ATOM 122 CA PRO A 12 1.894 -6.383 16.004 1.00 0.00 C ATOM 123 C PRO A 12 2.375 -5.768 17.314 1.00 0.00 C ATOM 124 O PRO A 12 2.613 -6.476 18.292 1.00 0.00 O ATOM 125 CB PRO A 12 3.020 -7.183 15.344 1.00 0.00 C ATOM 126 CG PRO A 12 3.642 -6.235 14.378 1.00 0.00 C ATOM 127 CD PRO A 12 2.527 -5.354 13.886 1.00 0.00 C ATOM 0 HA PRO A 12 1.027 -6.985 16.274 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.744 -7.529 16.081 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.633 -8.067 14.838 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.423 -5.645 14.858 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.110 -6.771 13.552 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.878 -4.345 13.671 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.085 -5.741 12.968 1.00 0.00 H new ATOM 135 N GLN A 13 2.514 -4.446 17.325 1.00 0.00 N ATOM 136 CA GLN A 13 2.967 -3.737 18.516 1.00 0.00 C ATOM 137 C GLN A 13 1.973 -2.651 18.914 1.00 0.00 C ATOM 138 O GLN A 13 1.598 -2.535 20.081 1.00 0.00 O ATOM 139 CB GLN A 13 4.345 -3.119 18.274 1.00 0.00 C ATOM 140 CG GLN A 13 5.040 -2.663 19.547 1.00 0.00 C ATOM 141 CD GLN A 13 4.133 -1.848 20.447 1.00 0.00 C ATOM 142 OE1 GLN A 13 3.694 -0.757 20.082 1.00 0.00 O ATOM 143 NE2 GLN A 13 3.845 -2.375 21.632 1.00 0.00 N ATOM 0 H GLN A 13 2.320 -3.845 16.524 1.00 0.00 H new ATOM 0 HA GLN A 13 3.037 -4.457 19.332 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.977 -3.848 17.766 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.239 -2.267 17.603 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.399 -3.535 20.093 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.915 -2.069 19.286 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.231 -3.282 21.894 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.238 -1.872 22.280 1.00 0.00 H new ATOM 152 N HIS A 14 1.548 -1.857 17.936 1.00 0.00 N ATOM 153 CA HIS A 14 0.597 -0.780 18.184 1.00 0.00 C ATOM 154 C HIS A 14 -0.838 -1.295 18.112 1.00 0.00 C ATOM 155 O HIS A 14 -1.763 -0.659 18.619 1.00 0.00 O ATOM 156 CB HIS A 14 0.797 0.350 17.173 1.00 0.00 C ATOM 157 CG HIS A 14 2.176 0.933 17.193 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.054 0.824 16.135 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.827 1.636 18.149 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.186 1.433 16.441 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.074 1.934 17.658 1.00 0.00 N ATOM 0 H HIS A 14 1.847 -1.940 16.964 1.00 0.00 H new ATOM 0 HA HIS A 14 0.777 -0.395 19.188 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.585 -0.027 16.172 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.074 1.140 17.376 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.438 1.911 19.118 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.055 1.508 15.804 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.796 2.457 18.153 1.00 0.00 H new ATOM 169 N HIS A 15 -1.015 -2.450 17.478 1.00 0.00 N ATOM 170 CA HIS A 15 -2.337 -3.050 17.339 1.00 0.00 C ATOM 171 C HIS A 15 -3.317 -2.067 16.705 1.00 0.00 C ATOM 172 O HIS A 15 -4.506 -2.073 17.019 1.00 0.00 O ATOM 173 CB HIS A 15 -2.861 -3.502 18.703 1.00 0.00 C ATOM 174 CG HIS A 15 -2.082 -4.633 19.299 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.025 -4.444 20.165 1.00 0.00 N ATOM 176 CD2 HIS A 15 -2.211 -5.972 19.152 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.537 -5.619 20.523 1.00 0.00 C ATOM 178 NE2 HIS A 15 -1.239 -6.562 19.922 1.00 0.00 N ATOM 0 H HIS A 15 -0.260 -2.989 17.053 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.248 -3.918 16.686 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.840 -2.656 19.390 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.903 -3.804 18.601 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.942 -6.482 18.542 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.294 -5.780 21.193 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.084 -7.566 20.015 1.00 0.00 H new ATOM 186 N GLU A 16 -2.807 -1.224 15.813 1.00 0.00 N ATOM 187 CA GLU A 16 -3.638 -0.234 15.136 1.00 0.00 C ATOM 188 C GLU A 16 -3.772 -0.560 13.652 1.00 0.00 C ATOM 189 O GLU A 16 -2.863 -1.124 13.044 1.00 0.00 O ATOM 190 CB GLU A 16 -3.045 1.166 15.311 1.00 0.00 C ATOM 191 CG GLU A 16 -3.137 1.693 16.733 1.00 0.00 C ATOM 192 CD GLU A 16 -3.258 3.203 16.789 1.00 0.00 C ATOM 193 OE1 GLU A 16 -3.885 3.782 15.877 1.00 0.00 O ATOM 194 OE2 GLU A 16 -2.726 3.806 17.744 1.00 0.00 O ATOM 0 H GLU A 16 -1.824 -1.206 15.542 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.630 -0.260 15.586 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.999 1.149 15.006 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.561 1.856 14.643 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.999 1.245 17.228 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.253 1.382 17.290 1.00 0.00 H new ATOM 201 N ALA A 17 -4.914 -0.201 13.075 1.00 0.00 N ATOM 202 CA ALA A 17 -5.169 -0.454 11.662 1.00 0.00 C ATOM 203 C ALA A 17 -3.916 -0.210 10.827 1.00 0.00 C ATOM 204 O ALA A 17 -3.257 0.821 10.964 1.00 0.00 O ATOM 205 CB ALA A 17 -6.313 0.418 11.167 1.00 0.00 C ATOM 0 H ALA A 17 -5.677 0.266 13.564 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.451 -1.501 11.551 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.492 0.218 10.111 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.215 0.193 11.737 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.053 1.468 11.299 1.00 0.00 H new ATOM 211 N LEU A 18 -3.593 -1.164 9.961 1.00 0.00 N ATOM 212 CA LEU A 18 -2.418 -1.053 9.103 1.00 0.00 C ATOM 213 C LEU A 18 -2.800 -0.530 7.722 1.00 0.00 C ATOM 214 O LEU A 18 -3.023 -1.306 6.793 1.00 0.00 O ATOM 215 CB LEU A 18 -1.727 -2.412 8.973 1.00 0.00 C ATOM 216 CG LEU A 18 -1.221 -3.035 10.275 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.763 -4.466 10.039 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.092 -2.201 10.862 1.00 0.00 C ATOM 0 H LEU A 18 -4.128 -2.023 9.834 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.729 -0.344 9.562 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.424 -3.109 8.507 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.882 -2.304 8.293 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.043 -3.052 10.991 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.406 -4.893 10.976 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.598 -5.058 9.665 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.044 -4.474 9.306 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.255 -2.659 11.788 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.732 -2.152 10.150 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.453 -1.194 11.069 1.00 0.00 H new ATOM 230 N SER A 19 -2.871 0.791 7.595 1.00 0.00 N ATOM 231 CA SER A 19 -3.227 1.419 6.328 1.00 0.00 C ATOM 232 C SER A 19 -1.993 2.000 5.644 1.00 0.00 C ATOM 233 O SER A 19 -2.034 3.101 5.094 1.00 0.00 O ATOM 234 CB SER A 19 -4.265 2.520 6.553 1.00 0.00 C ATOM 235 OG SER A 19 -5.468 1.986 7.078 1.00 0.00 O ATOM 0 H SER A 19 -2.687 1.447 8.354 1.00 0.00 H new ATOM 0 HA SER A 19 -3.654 0.654 5.680 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.865 3.267 7.239 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.470 3.029 5.611 1.00 0.00 H new ATOM 0 HG SER A 19 -6.115 2.709 7.215 1.00 0.00 H new ATOM 241 N LEU A 20 -0.896 1.252 5.682 1.00 0.00 N ATOM 242 CA LEU A 20 0.352 1.691 5.066 1.00 0.00 C ATOM 243 C LEU A 20 1.228 0.497 4.700 1.00 0.00 C ATOM 244 O LEU A 20 1.025 -0.611 5.197 1.00 0.00 O ATOM 245 CB LEU A 20 1.110 2.623 6.012 1.00 0.00 C ATOM 246 CG LEU A 20 0.521 4.023 6.189 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.255 4.776 7.288 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.580 4.796 4.880 1.00 0.00 C ATOM 0 H LEU A 20 -0.845 0.338 6.133 1.00 0.00 H new ATOM 0 HA LEU A 20 0.107 2.232 4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.165 2.147 6.991 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.133 2.724 5.648 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.524 3.922 6.481 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.822 5.770 7.400 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.161 4.232 8.228 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.309 4.867 7.025 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.157 5.790 5.025 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.617 4.887 4.558 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.008 4.266 4.118 1.00 0.00 H new ATOM 260 N PHE A 21 2.204 0.732 3.829 1.00 0.00 N ATOM 261 CA PHE A 21 3.113 -0.324 3.397 1.00 0.00 C ATOM 262 C PHE A 21 4.478 0.250 3.030 1.00 0.00 C ATOM 263 O PHE A 21 4.591 1.088 2.134 1.00 0.00 O ATOM 264 CB PHE A 21 2.524 -1.075 2.202 1.00 0.00 C ATOM 265 CG PHE A 21 3.425 -2.152 1.668 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.465 -3.401 2.267 1.00 0.00 C ATOM 267 CD2 PHE A 21 4.232 -1.915 0.567 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.293 -4.394 1.778 1.00 0.00 C ATOM 269 CE2 PHE A 21 5.062 -2.905 0.073 1.00 0.00 C ATOM 270 CZ PHE A 21 5.093 -4.145 0.680 1.00 0.00 C ATOM 0 H PHE A 21 2.386 1.643 3.409 1.00 0.00 H new ATOM 0 HA PHE A 21 3.243 -1.020 4.226 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.573 -1.520 2.495 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.310 -0.363 1.405 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.842 -3.601 3.126 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.213 -0.947 0.089 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.314 -5.363 2.254 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.685 -2.708 -0.787 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.742 -4.919 0.297 1.00 0.00 H new ATOM 280 N CYS A 22 5.513 -0.206 3.727 1.00 0.00 N ATOM 281 CA CYS A 22 6.871 0.262 3.477 1.00 0.00 C ATOM 282 C CYS A 22 7.538 -0.566 2.382 1.00 0.00 C ATOM 283 O CYS A 22 7.942 -1.706 2.611 1.00 0.00 O ATOM 284 CB CYS A 22 7.701 0.194 4.760 1.00 0.00 C ATOM 285 SG CYS A 22 9.277 1.104 4.675 1.00 0.00 S ATOM 0 H CYS A 22 5.437 -0.900 4.470 1.00 0.00 H new ATOM 0 HA CYS A 22 6.816 1.298 3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.109 0.591 5.585 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.909 -0.851 4.991 1.00 0.00 H new ATOM 290 N TYR A 23 7.649 0.015 1.193 1.00 0.00 N ATOM 291 CA TYR A 23 8.265 -0.669 0.062 1.00 0.00 C ATOM 292 C TYR A 23 9.591 -1.307 0.468 1.00 0.00 C ATOM 293 O TYR A 23 9.874 -2.451 0.116 1.00 0.00 O ATOM 294 CB TYR A 23 8.488 0.309 -1.092 1.00 0.00 C ATOM 295 CG TYR A 23 7.337 0.363 -2.071 1.00 0.00 C ATOM 296 CD1 TYR A 23 7.229 -0.567 -3.098 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.359 1.344 -1.970 1.00 0.00 C ATOM 298 CE1 TYR A 23 6.180 -0.521 -3.996 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.305 1.396 -2.862 1.00 0.00 C ATOM 300 CZ TYR A 23 5.220 0.462 -3.873 1.00 0.00 C ATOM 301 OH TYR A 23 4.173 0.511 -4.765 1.00 0.00 O ATOM 0 H TYR A 23 7.320 0.958 0.987 1.00 0.00 H new ATOM 0 HA TYR A 23 7.588 -1.458 -0.266 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.655 1.306 -0.685 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.395 0.027 -1.626 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.978 -1.339 -3.196 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.423 2.079 -1.181 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.112 -1.250 -4.790 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.552 2.164 -2.768 1.00 0.00 H new ATOM 0 HH TYR A 23 3.585 1.262 -4.539 1.00 0.00 H new ATOM 311 N GLU A 24 10.398 -0.556 1.210 1.00 0.00 N ATOM 312 CA GLU A 24 11.694 -1.047 1.663 1.00 0.00 C ATOM 313 C GLU A 24 11.532 -2.296 2.525 1.00 0.00 C ATOM 314 O GLU A 24 12.104 -3.345 2.230 1.00 0.00 O ATOM 315 CB GLU A 24 12.428 0.039 2.453 1.00 0.00 C ATOM 316 CG GLU A 24 13.940 -0.116 2.440 1.00 0.00 C ATOM 317 CD GLU A 24 14.482 -0.433 1.060 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.494 -1.625 0.688 1.00 0.00 O ATOM 319 OE2 GLU A 24 14.895 0.509 0.353 1.00 0.00 O ATOM 0 H GLU A 24 10.178 0.394 1.510 1.00 0.00 H new ATOM 0 HA GLU A 24 12.283 -1.307 0.783 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.168 1.014 2.042 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.078 0.025 3.485 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.399 0.803 2.804 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.226 -0.910 3.130 1.00 0.00 H new ATOM 326 N ASP A 25 10.749 -2.174 3.591 1.00 0.00 N ATOM 327 CA ASP A 25 10.510 -3.292 4.496 1.00 0.00 C ATOM 328 C ASP A 25 9.493 -4.263 3.904 1.00 0.00 C ATOM 329 O ASP A 25 9.097 -5.232 4.551 1.00 0.00 O ATOM 330 CB ASP A 25 10.017 -2.783 5.851 1.00 0.00 C ATOM 331 CG ASP A 25 10.951 -1.753 6.457 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.165 -2.031 6.540 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.467 -0.670 6.849 1.00 0.00 O ATOM 0 H ASP A 25 10.269 -1.312 3.850 1.00 0.00 H new ATOM 0 HA ASP A 25 11.453 -3.821 4.636 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.026 -2.345 5.733 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.914 -3.624 6.537 1.00 0.00 H new ATOM 338 N GLN A 26 9.075 -3.995 2.671 1.00 0.00 N ATOM 339 CA GLN A 26 8.103 -4.845 1.992 1.00 0.00 C ATOM 340 C GLN A 26 7.089 -5.408 2.982 1.00 0.00 C ATOM 341 O GLN A 26 6.736 -6.585 2.920 1.00 0.00 O ATOM 342 CB GLN A 26 8.813 -5.988 1.265 1.00 0.00 C ATOM 343 CG GLN A 26 9.354 -5.597 -0.101 1.00 0.00 C ATOM 344 CD GLN A 26 8.263 -5.471 -1.146 1.00 0.00 C ATOM 345 OE1 GLN A 26 7.643 -6.462 -1.535 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.022 -4.249 -1.607 1.00 0.00 N ATOM 0 H GLN A 26 9.394 -3.197 2.122 1.00 0.00 H new ATOM 0 HA GLN A 26 7.571 -4.235 1.262 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.636 -6.345 1.884 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.118 -6.820 1.147 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.885 -4.649 -0.019 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.080 -6.342 -0.427 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.560 -3.456 -1.257 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.299 -4.103 -2.312 1.00 0.00 H new ATOM 355 N GLU A 27 6.624 -4.559 3.893 1.00 0.00 N ATOM 356 CA GLU A 27 5.650 -4.974 4.896 1.00 0.00 C ATOM 357 C GLU A 27 4.639 -3.864 5.166 1.00 0.00 C ATOM 358 O GLU A 27 4.849 -2.713 4.784 1.00 0.00 O ATOM 359 CB GLU A 27 6.358 -5.361 6.197 1.00 0.00 C ATOM 360 CG GLU A 27 6.945 -4.177 6.946 1.00 0.00 C ATOM 361 CD GLU A 27 7.598 -4.579 8.254 1.00 0.00 C ATOM 362 OE1 GLU A 27 6.862 -4.873 9.219 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.845 -4.601 8.312 1.00 0.00 O ATOM 0 H GLU A 27 6.906 -3.581 3.957 1.00 0.00 H new ATOM 0 HA GLU A 27 5.116 -5.842 4.509 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.650 -5.876 6.846 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.156 -6.068 5.970 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.682 -3.681 6.314 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.157 -3.451 7.146 1.00 0.00 H new ATOM 370 N ALA A 28 3.541 -4.218 5.825 1.00 0.00 N ATOM 371 CA ALA A 28 2.498 -3.252 6.147 1.00 0.00 C ATOM 372 C ALA A 28 2.705 -2.664 7.539 1.00 0.00 C ATOM 373 O ALA A 28 2.975 -3.389 8.497 1.00 0.00 O ATOM 374 CB ALA A 28 1.127 -3.903 6.046 1.00 0.00 C ATOM 0 H ALA A 28 3.351 -5.167 6.147 1.00 0.00 H new ATOM 0 HA ALA A 28 2.556 -2.438 5.425 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.357 -3.170 6.289 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.972 -4.269 5.031 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.068 -4.737 6.745 1.00 0.00 H new ATOM 380 N VAL A 29 2.578 -1.345 7.644 1.00 0.00 N ATOM 381 CA VAL A 29 2.751 -0.659 8.919 1.00 0.00 C ATOM 382 C VAL A 29 1.565 0.250 9.219 1.00 0.00 C ATOM 383 O VAL A 29 0.715 0.484 8.360 1.00 0.00 O ATOM 384 CB VAL A 29 4.044 0.179 8.935 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.263 -0.718 8.785 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.008 1.233 7.838 1.00 0.00 C ATOM 0 H VAL A 29 2.356 -0.730 6.861 1.00 0.00 H new ATOM 0 HA VAL A 29 2.817 -1.430 9.687 1.00 0.00 H new ATOM 0 HB VAL A 29 4.115 0.689 9.896 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.167 -0.109 8.798 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.294 -1.431 9.609 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.203 -1.258 7.840 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.929 1.816 7.863 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.914 0.745 6.868 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.156 1.894 7.996 1.00 0.00 H new ATOM 396 N CYS A 30 1.515 0.762 10.444 1.00 0.00 N ATOM 397 CA CYS A 30 0.433 1.647 10.860 1.00 0.00 C ATOM 398 C CYS A 30 0.843 3.110 10.720 1.00 0.00 C ATOM 399 O CYS A 30 2.010 3.419 10.476 1.00 0.00 O ATOM 400 CB CYS A 30 0.034 1.354 12.308 1.00 0.00 C ATOM 401 SG CYS A 30 1.271 1.876 13.539 1.00 0.00 S ATOM 0 H CYS A 30 2.211 0.579 11.167 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.423 1.464 10.210 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.910 1.855 12.522 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.141 0.284 12.416 1.00 0.00 H new ATOM 406 N LEU A 31 -0.125 4.007 10.875 1.00 0.00 N ATOM 407 CA LEU A 31 0.134 5.439 10.766 1.00 0.00 C ATOM 408 C LEU A 31 1.327 5.843 11.627 1.00 0.00 C ATOM 409 O LEU A 31 2.354 6.286 11.113 1.00 0.00 O ATOM 410 CB LEU A 31 -1.104 6.234 11.184 1.00 0.00 C ATOM 411 CG LEU A 31 -2.440 5.735 10.633 1.00 0.00 C ATOM 412 CD1 LEU A 31 -3.579 6.624 11.107 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.402 5.678 9.113 1.00 0.00 C ATOM 0 H LEU A 31 -1.096 3.768 11.076 1.00 0.00 H new ATOM 0 HA LEU A 31 0.368 5.663 9.725 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.160 6.235 12.273 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.969 7.269 10.871 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.613 4.727 11.010 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.522 6.253 10.705 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.620 6.613 12.196 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.413 7.644 10.760 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.361 5.321 8.738 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.206 6.674 8.716 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.612 4.998 8.794 1.00 0.00 H new ATOM 425 N ILE A 32 1.184 5.686 12.939 1.00 0.00 N ATOM 426 CA ILE A 32 2.250 6.032 13.870 1.00 0.00 C ATOM 427 C ILE A 32 3.607 5.573 13.347 1.00 0.00 C ATOM 428 O ILE A 32 4.545 6.364 13.244 1.00 0.00 O ATOM 429 CB ILE A 32 2.010 5.408 15.258 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.695 5.919 15.850 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.173 5.721 16.187 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.067 4.964 16.840 1.00 0.00 C ATOM 0 H ILE A 32 0.340 5.321 13.381 1.00 0.00 H new ATOM 0 HA ILE A 32 2.247 7.118 13.963 1.00 0.00 H new ATOM 0 HB ILE A 32 1.940 4.326 15.147 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.875 6.874 16.343 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.010 6.106 15.040 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.989 5.274 17.164 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.093 5.313 15.768 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.272 6.801 16.295 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.861 5.391 17.219 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.145 4.016 16.346 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.754 4.796 17.669 1.00 0.00 H new ATOM 444 N CYS A 33 3.704 4.289 13.016 1.00 0.00 N ATOM 445 CA CYS A 33 4.945 3.723 12.502 1.00 0.00 C ATOM 446 C CYS A 33 5.525 4.599 11.395 1.00 0.00 C ATOM 447 O CYS A 33 6.699 4.967 11.430 1.00 0.00 O ATOM 448 CB CYS A 33 4.705 2.308 11.973 1.00 0.00 C ATOM 449 SG CYS A 33 4.918 1.001 13.225 1.00 0.00 S ATOM 0 H CYS A 33 2.937 3.621 13.095 1.00 0.00 H new ATOM 0 HA CYS A 33 5.662 3.681 13.322 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.694 2.249 11.570 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.390 2.120 11.146 1.00 0.00 H new ATOM 454 N ALA A 34 4.693 4.930 10.412 1.00 0.00 N ATOM 455 CA ALA A 34 5.121 5.764 9.296 1.00 0.00 C ATOM 456 C ALA A 34 6.091 6.845 9.760 1.00 0.00 C ATOM 457 O ALA A 34 7.191 6.977 9.221 1.00 0.00 O ATOM 458 CB ALA A 34 3.915 6.392 8.614 1.00 0.00 C ATOM 0 H ALA A 34 3.718 4.633 10.366 1.00 0.00 H new ATOM 0 HA ALA A 34 5.641 5.129 8.578 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.249 7.012 7.782 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.259 5.606 8.240 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.372 7.008 9.331 1.00 0.00 H new ATOM 464 N ILE A 35 5.678 7.616 10.760 1.00 0.00 N ATOM 465 CA ILE A 35 6.511 8.685 11.296 1.00 0.00 C ATOM 466 C ILE A 35 7.980 8.275 11.323 1.00 0.00 C ATOM 467 O ILE A 35 8.853 9.029 10.894 1.00 0.00 O ATOM 468 CB ILE A 35 6.074 9.081 12.718 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.623 9.567 12.712 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.995 10.156 13.275 1.00 0.00 C ATOM 471 CD1 ILE A 35 4.019 9.684 14.094 1.00 0.00 C ATOM 0 H ILE A 35 4.771 7.520 11.216 1.00 0.00 H new ATOM 0 HA ILE A 35 6.387 9.543 10.635 1.00 0.00 H new ATOM 0 HB ILE A 35 6.141 8.203 13.361 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.576 10.539 12.220 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.021 8.880 12.118 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.673 10.425 14.281 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.017 9.777 13.310 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.956 11.036 12.634 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.990 10.034 14.013 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.034 8.709 14.581 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.598 10.394 14.685 1.00 0.00 H new ATOM 483 N SER A 36 8.244 7.075 11.830 1.00 0.00 N ATOM 484 CA SER A 36 9.608 6.565 11.916 1.00 0.00 C ATOM 485 C SER A 36 10.188 6.329 10.525 1.00 0.00 C ATOM 486 O SER A 36 11.236 6.874 10.176 1.00 0.00 O ATOM 487 CB SER A 36 9.639 5.264 12.720 1.00 0.00 C ATOM 488 OG SER A 36 9.308 5.497 14.079 1.00 0.00 O ATOM 0 H SER A 36 7.532 6.438 12.187 1.00 0.00 H new ATOM 0 HA SER A 36 10.218 7.313 12.424 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.938 4.549 12.289 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.631 4.816 12.655 1.00 0.00 H new ATOM 0 HG SER A 36 9.333 4.650 14.572 1.00 0.00 H new ATOM 494 N HIS A 37 9.499 5.514 9.733 1.00 0.00 N ATOM 495 CA HIS A 37 9.945 5.205 8.379 1.00 0.00 C ATOM 496 C HIS A 37 10.198 6.484 7.586 1.00 0.00 C ATOM 497 O HIS A 37 11.321 6.750 7.157 1.00 0.00 O ATOM 498 CB HIS A 37 8.906 4.343 7.661 1.00 0.00 C ATOM 499 CG HIS A 37 8.677 3.014 8.313 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.366 1.874 7.960 1.00 0.00 N ATOM 501 CD2 HIS A 37 7.830 2.649 9.304 1.00 0.00 C ATOM 502 CE1 HIS A 37 8.952 0.863 8.704 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.020 1.307 9.527 1.00 0.00 N ATOM 0 H HIS A 37 8.630 5.055 10.005 1.00 0.00 H new ATOM 0 HA HIS A 37 10.880 4.650 8.449 1.00 0.00 H new ATOM 0 HB2 HIS A 37 7.962 4.886 7.620 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.227 4.183 6.632 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.135 3.293 9.822 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.314 -0.153 8.648 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.522 0.745 10.217 1.00 0.00 H new ATOM 511 N THR A 38 9.145 7.273 7.393 1.00 0.00 N ATOM 512 CA THR A 38 9.252 8.522 6.650 1.00 0.00 C ATOM 513 C THR A 38 10.470 9.324 7.095 1.00 0.00 C ATOM 514 O THR A 38 11.069 10.052 6.303 1.00 0.00 O ATOM 515 CB THR A 38 7.990 9.389 6.823 1.00 0.00 C ATOM 516 OG1 THR A 38 7.744 9.624 8.214 1.00 0.00 O ATOM 517 CG2 THR A 38 6.780 8.713 6.196 1.00 0.00 C ATOM 0 H THR A 38 8.208 7.068 7.741 1.00 0.00 H new ATOM 0 HA THR A 38 9.360 8.256 5.599 1.00 0.00 H new ATOM 0 HB THR A 38 8.157 10.341 6.318 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.525 8.777 8.655 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.901 9.343 6.330 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.959 8.562 5.131 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.612 7.749 6.676 1.00 0.00 H new ATOM 525 N HIS A 39 10.832 9.185 8.366 1.00 0.00 N ATOM 526 CA HIS A 39 11.980 9.896 8.916 1.00 0.00 C ATOM 527 C HIS A 39 13.287 9.248 8.468 1.00 0.00 C ATOM 528 O HIS A 39 14.276 9.934 8.214 1.00 0.00 O ATOM 529 CB HIS A 39 11.908 9.922 10.443 1.00 0.00 C ATOM 530 CG HIS A 39 13.144 10.463 11.093 1.00 0.00 C ATOM 531 ND1 HIS A 39 13.720 9.893 12.208 1.00 0.00 N ATOM 532 CD2 HIS A 39 13.916 11.529 10.776 1.00 0.00 C ATOM 533 CE1 HIS A 39 14.792 10.586 12.551 1.00 0.00 C ATOM 534 NE2 HIS A 39 14.933 11.583 11.697 1.00 0.00 N ATOM 0 H HIS A 39 10.347 8.586 9.034 1.00 0.00 H new ATOM 0 HA HIS A 39 11.955 10.919 8.541 1.00 0.00 H new ATOM 0 HB2 HIS A 39 11.053 10.526 10.748 1.00 0.00 H new ATOM 0 HB3 HIS A 39 11.729 8.910 10.807 1.00 0.00 H new ATOM 0 HD2 HIS A 39 13.761 12.210 9.952 1.00 0.00 H new ATOM 0 HE1 HIS A 39 15.442 10.373 13.387 1.00 0.00 H new ATOM 0 HE2 HIS A 39 15.677 12.280 11.718 1.00 0.00 H new ATOM 542 N ARG A 40 13.282 7.922 8.373 1.00 0.00 N ATOM 543 CA ARG A 40 14.466 7.181 7.958 1.00 0.00 C ATOM 544 C ARG A 40 14.568 7.127 6.436 1.00 0.00 C ATOM 545 O ARG A 40 15.269 6.283 5.880 1.00 0.00 O ATOM 546 CB ARG A 40 14.433 5.762 8.528 1.00 0.00 C ATOM 547 CG ARG A 40 14.908 5.673 9.969 1.00 0.00 C ATOM 548 CD ARG A 40 15.381 4.270 10.314 1.00 0.00 C ATOM 549 NE ARG A 40 14.269 3.384 10.646 1.00 0.00 N ATOM 550 CZ ARG A 40 13.701 3.335 11.845 1.00 0.00 C ATOM 551 NH1 ARG A 40 14.138 4.118 12.822 1.00 0.00 N ATOM 552 NH2 ARG A 40 12.692 2.502 12.070 1.00 0.00 N ATOM 0 H ARG A 40 12.470 7.339 8.578 1.00 0.00 H new ATOM 0 HA ARG A 40 15.342 7.700 8.346 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.415 5.378 8.466 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.055 5.116 7.909 1.00 0.00 H new ATOM 0 HG2 ARG A 40 15.720 6.382 10.130 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.097 5.960 10.639 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.935 3.857 9.471 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.071 4.317 11.156 1.00 0.00 H new ATOM 0 HE ARG A 40 13.909 2.769 9.917 1.00 0.00 H new ATOM 0 HH11 ARG A 40 14.912 4.760 12.653 1.00 0.00 H new ATOM 0 HH12 ARG A 40 13.700 4.078 13.742 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.352 1.899 11.321 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.257 2.465 12.992 1.00 0.00 H new ATOM 566 N ALA A 41 13.862 8.034 5.769 1.00 0.00 N ATOM 567 CA ALA A 41 13.873 8.091 4.312 1.00 0.00 C ATOM 568 C ALA A 41 13.378 6.781 3.708 1.00 0.00 C ATOM 569 O ALA A 41 13.917 6.303 2.710 1.00 0.00 O ATOM 570 CB ALA A 41 15.272 8.411 3.808 1.00 0.00 C ATOM 0 H ALA A 41 13.275 8.739 6.214 1.00 0.00 H new ATOM 0 HA ALA A 41 13.195 8.885 3.998 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.266 8.451 2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.590 9.375 4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.964 7.637 4.139 1.00 0.00 H new ATOM 576 N HIS A 42 12.348 6.205 4.320 1.00 0.00 N ATOM 577 CA HIS A 42 11.780 4.949 3.841 1.00 0.00 C ATOM 578 C HIS A 42 10.500 5.199 3.049 1.00 0.00 C ATOM 579 O HIS A 42 9.664 6.015 3.440 1.00 0.00 O ATOM 580 CB HIS A 42 11.492 4.015 5.017 1.00 0.00 C ATOM 581 CG HIS A 42 12.633 3.103 5.350 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.521 2.050 6.233 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.913 3.090 4.911 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.684 1.430 6.325 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.546 2.041 5.532 1.00 0.00 N ATOM 0 H HIS A 42 11.890 6.587 5.147 1.00 0.00 H new ATOM 0 HA HIS A 42 12.508 4.477 3.181 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.248 4.614 5.895 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.612 3.414 4.786 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.355 3.777 4.204 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.894 0.570 6.943 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.523 1.777 5.402 1.00 0.00 H new ATOM 593 N THR A 43 10.353 4.492 1.933 1.00 0.00 N ATOM 594 CA THR A 43 9.177 4.638 1.085 1.00 0.00 C ATOM 595 C THR A 43 7.984 3.887 1.666 1.00 0.00 C ATOM 596 O THR A 43 8.038 2.672 1.861 1.00 0.00 O ATOM 597 CB THR A 43 9.446 4.127 -0.342 1.00 0.00 C ATOM 598 OG1 THR A 43 10.604 4.773 -0.884 1.00 0.00 O ATOM 599 CG2 THR A 43 8.248 4.383 -1.244 1.00 0.00 C ATOM 0 H THR A 43 11.034 3.812 1.595 1.00 0.00 H new ATOM 0 HA THR A 43 8.947 5.703 1.044 1.00 0.00 H new ATOM 0 HB THR A 43 9.620 3.052 -0.292 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.769 4.441 -1.791 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.462 4.013 -2.247 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.375 3.866 -0.845 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.047 5.453 -1.287 1.00 0.00 H new ATOM 607 N VAL A 44 6.907 4.616 1.939 1.00 0.00 N ATOM 608 CA VAL A 44 5.699 4.017 2.495 1.00 0.00 C ATOM 609 C VAL A 44 4.448 4.601 1.848 1.00 0.00 C ATOM 610 O VAL A 44 4.286 5.819 1.773 1.00 0.00 O ATOM 611 CB VAL A 44 5.621 4.225 4.019 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.437 3.468 4.601 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.919 3.793 4.683 1.00 0.00 C ATOM 0 H VAL A 44 6.846 5.622 1.784 1.00 0.00 H new ATOM 0 HA VAL A 44 5.748 2.949 2.283 1.00 0.00 H new ATOM 0 HB VAL A 44 5.475 5.287 4.216 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.398 3.627 5.679 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.515 3.831 4.147 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.549 2.404 4.395 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.846 3.947 5.760 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.098 2.737 4.479 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.745 4.384 4.287 1.00 0.00 H new ATOM 623 N VAL A 45 3.565 3.724 1.383 1.00 0.00 N ATOM 624 CA VAL A 45 2.326 4.152 0.744 1.00 0.00 C ATOM 625 C VAL A 45 1.125 3.414 1.324 1.00 0.00 C ATOM 626 O VAL A 45 1.216 2.259 1.740 1.00 0.00 O ATOM 627 CB VAL A 45 2.371 3.920 -0.778 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.595 4.589 -1.385 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.357 2.431 -1.091 1.00 0.00 C ATOM 0 H VAL A 45 3.684 2.712 1.437 1.00 0.00 H new ATOM 0 HA VAL A 45 2.221 5.219 0.939 1.00 0.00 H new ATOM 0 HB VAL A 45 1.483 4.370 -1.222 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.609 4.414 -2.461 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.557 5.661 -1.192 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.497 4.172 -0.937 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.389 2.286 -2.171 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.225 1.955 -0.635 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.447 1.984 -0.692 1.00 0.00 H new ATOM 639 N PRO A 46 -0.030 4.095 1.352 1.00 0.00 N ATOM 640 CA PRO A 46 -1.273 3.523 1.878 1.00 0.00 C ATOM 641 C PRO A 46 -1.831 2.423 0.981 1.00 0.00 C ATOM 642 O PRO A 46 -2.106 2.649 -0.198 1.00 0.00 O ATOM 643 CB PRO A 46 -2.228 4.720 1.912 1.00 0.00 C ATOM 644 CG PRO A 46 -1.706 5.650 0.873 1.00 0.00 C ATOM 645 CD PRO A 46 -0.212 5.475 0.873 1.00 0.00 C ATOM 0 HA PRO A 46 -1.125 3.050 2.849 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.252 4.416 1.693 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.238 5.190 2.895 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.126 5.417 -0.105 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.978 6.681 1.100 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.209 5.613 -0.123 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.277 6.196 1.529 1.00 0.00 H new ATOM 653 N LEU A 47 -1.995 1.232 1.546 1.00 0.00 N ATOM 654 CA LEU A 47 -2.520 0.096 0.797 1.00 0.00 C ATOM 655 C LEU A 47 -4.016 -0.075 1.044 1.00 0.00 C ATOM 656 O LEU A 47 -4.821 0.006 0.117 1.00 0.00 O ATOM 657 CB LEU A 47 -1.779 -1.184 1.187 1.00 0.00 C ATOM 658 CG LEU A 47 -0.587 -1.564 0.307 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.323 -0.364 0.094 1.00 0.00 C ATOM 660 CD2 LEU A 47 0.186 -2.719 0.925 1.00 0.00 C ATOM 0 H LEU A 47 -1.772 1.028 2.520 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.365 0.290 -0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.428 -1.079 2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.491 -2.010 1.177 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.965 -1.885 -0.664 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.165 -0.653 -0.534 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.236 0.435 -0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.693 -0.012 1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.030 -2.975 0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.552 -2.426 1.909 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.470 -3.584 1.024 1.00 0.00 H new ATOM 672 N SER A 48 -4.380 -0.308 2.301 1.00 0.00 N ATOM 673 CA SER A 48 -5.779 -0.491 2.670 1.00 0.00 C ATOM 674 C SER A 48 -6.674 0.478 1.904 1.00 0.00 C ATOM 675 O SER A 48 -7.830 0.174 1.612 1.00 0.00 O ATOM 676 CB SER A 48 -5.962 -0.291 4.176 1.00 0.00 C ATOM 677 OG SER A 48 -7.292 -0.577 4.571 1.00 0.00 O ATOM 0 H SER A 48 -3.726 -0.374 3.081 1.00 0.00 H new ATOM 0 HA SER A 48 -6.068 -1.509 2.409 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.272 -0.937 4.718 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.713 0.736 4.442 1.00 0.00 H new ATOM 0 HG SER A 48 -7.382 -0.443 5.538 1.00 0.00 H new ATOM 683 N GLY A 49 -6.130 1.648 1.582 1.00 0.00 N ATOM 684 CA GLY A 49 -6.892 2.645 0.853 1.00 0.00 C ATOM 685 C GLY A 49 -6.387 2.841 -0.562 1.00 0.00 C ATOM 686 O GLY A 49 -5.245 2.513 -0.887 1.00 0.00 O ATOM 0 H GLY A 49 -5.175 1.923 1.813 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.940 2.346 0.823 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.846 3.594 1.387 1.00 0.00 H new ATOM 690 N PRO A 50 -7.249 3.386 -1.433 1.00 0.00 N ATOM 691 CA PRO A 50 -6.906 3.636 -2.836 1.00 0.00 C ATOM 692 C PRO A 50 -5.886 4.760 -2.992 1.00 0.00 C ATOM 693 O PRO A 50 -6.014 5.817 -2.375 1.00 0.00 O ATOM 694 CB PRO A 50 -8.244 4.038 -3.462 1.00 0.00 C ATOM 695 CG PRO A 50 -9.044 4.582 -2.329 1.00 0.00 C ATOM 696 CD PRO A 50 -8.625 3.801 -1.114 1.00 0.00 C ATOM 0 HA PRO A 50 -6.445 2.766 -3.304 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -8.107 4.785 -4.244 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -8.739 3.182 -3.921 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -8.854 5.647 -2.193 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -10.112 4.470 -2.516 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.662 4.411 -0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -9.275 2.942 -0.945 1.00 0.00 H new ATOM 704 N SER A 51 -4.874 4.523 -3.821 1.00 0.00 N ATOM 705 CA SER A 51 -3.831 5.514 -4.055 1.00 0.00 C ATOM 706 C SER A 51 -3.103 5.237 -5.367 1.00 0.00 C ATOM 707 O SER A 51 -3.180 4.136 -5.911 1.00 0.00 O ATOM 708 CB SER A 51 -2.833 5.519 -2.896 1.00 0.00 C ATOM 709 OG SER A 51 -2.013 4.363 -2.924 1.00 0.00 O ATOM 0 H SER A 51 -4.755 3.654 -4.341 1.00 0.00 H new ATOM 0 HA SER A 51 -4.304 6.494 -4.122 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.210 6.412 -2.952 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.371 5.564 -1.949 1.00 0.00 H new ATOM 0 HG SER A 51 -2.098 3.881 -2.075 1.00 0.00 H new ATOM 715 N SER A 52 -2.396 6.244 -5.868 1.00 0.00 N ATOM 716 CA SER A 52 -1.656 6.112 -7.118 1.00 0.00 C ATOM 717 C SER A 52 -0.489 7.093 -7.166 1.00 0.00 C ATOM 718 O SER A 52 -0.530 8.154 -6.544 1.00 0.00 O ATOM 719 CB SER A 52 -2.584 6.347 -8.312 1.00 0.00 C ATOM 720 OG SER A 52 -3.526 5.296 -8.440 1.00 0.00 O ATOM 0 H SER A 52 -2.320 7.161 -5.428 1.00 0.00 H new ATOM 0 HA SER A 52 -1.258 5.099 -7.170 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.107 7.295 -8.189 1.00 0.00 H new ATOM 0 HB3 SER A 52 -1.994 6.424 -9.225 1.00 0.00 H new ATOM 0 HG SER A 52 -3.448 4.692 -7.672 1.00 0.00 H new ATOM 726 N GLY A 53 0.551 6.730 -7.910 1.00 0.00 N ATOM 727 CA GLY A 53 1.716 7.588 -8.026 1.00 0.00 C ATOM 728 C GLY A 53 1.517 8.702 -9.034 1.00 0.00 C ATOM 729 O GLY A 53 1.465 9.866 -8.639 1.00 0.00 O ATOM 0 H GLY A 53 0.608 5.857 -8.435 1.00 0.00 H new ATOM 0 HA2 GLY A 53 1.944 8.020 -7.052 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.578 6.988 -8.318 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 2.881 0.394 14.090 1.00 0.00 ZN HETATM 735 ZN ZN A 401 10.583 1.273 6.445 1.00 0.00 ZN