USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 469 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 43 HIS HD1 : A 43 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 136:sc= 0.0249 (180deg=0) USER MOD Single : A 2 SER OG : rot 29:sc= 0.502 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= -0.0268 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 17 THR OG1 : rot 39:sc= 0.032 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.543 X(o=-0.54,f=-0.054) USER MOD Single : A 23 GLN : amide:sc= -0.468 X(o=-0.47,f=0) USER MOD Single : A 25 SER OG : rot 94:sc= 0.718 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl -111:sc= -0.966 (180deg=-3.76!) USER MOD Single : A 34 ASN : amide:sc= -0.987 K(o=-0.99,f=-2.6!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.25) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -22:sc= 0.236 USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 29.037 12.248 12.580 1.00 0.00 N ATOM 2 CA GLY A 1 28.373 13.111 13.539 1.00 0.00 C ATOM 3 C GLY A 1 26.956 12.664 13.838 1.00 0.00 C ATOM 4 O GLY A 1 26.283 12.095 12.978 1.00 0.00 O ATOM 0 H1 GLY A 1 29.546 12.829 11.884 1.00 0.00 H new ATOM 0 H2 GLY A 1 29.712 11.632 13.076 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.330 11.663 12.092 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.948 13.130 14.465 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.355 14.131 13.154 1.00 0.00 H new ATOM 8 N SER A 2 26.502 12.919 15.061 1.00 0.00 N ATOM 9 CA SER A 2 25.157 12.533 15.472 1.00 0.00 C ATOM 10 C SER A 2 24.343 13.757 15.883 1.00 0.00 C ATOM 11 O SER A 2 24.623 14.388 16.902 1.00 0.00 O ATOM 12 CB SER A 2 25.222 11.537 16.631 1.00 0.00 C ATOM 13 OG SER A 2 25.948 12.072 17.724 1.00 0.00 O ATOM 0 H SER A 2 27.045 13.391 15.784 1.00 0.00 H new ATOM 0 HA SER A 2 24.665 12.059 14.622 1.00 0.00 H new ATOM 0 HB2 SER A 2 24.212 11.281 16.952 1.00 0.00 H new ATOM 0 HB3 SER A 2 25.693 10.613 16.295 1.00 0.00 H new ATOM 0 HG SER A 2 25.863 13.048 17.727 1.00 0.00 H new ATOM 19 N SER A 3 23.334 14.085 15.082 1.00 0.00 N ATOM 20 CA SER A 3 22.481 15.234 15.360 1.00 0.00 C ATOM 21 C SER A 3 21.031 14.801 15.549 1.00 0.00 C ATOM 22 O SER A 3 20.679 13.647 15.311 1.00 0.00 O ATOM 23 CB SER A 3 22.577 16.253 14.222 1.00 0.00 C ATOM 24 OG SER A 3 23.798 16.969 14.280 1.00 0.00 O ATOM 0 H SER A 3 23.088 13.571 14.236 1.00 0.00 H new ATOM 0 HA SER A 3 22.826 15.697 16.284 1.00 0.00 H new ATOM 0 HB2 SER A 3 22.498 15.741 13.263 1.00 0.00 H new ATOM 0 HB3 SER A 3 21.740 16.949 14.282 1.00 0.00 H new ATOM 0 HG SER A 3 23.835 17.612 13.542 1.00 0.00 H new ATOM 30 N GLY A 4 20.191 15.738 15.981 1.00 0.00 N ATOM 31 CA GLY A 4 18.789 15.435 16.196 1.00 0.00 C ATOM 32 C GLY A 4 17.870 16.372 15.437 1.00 0.00 C ATOM 33 O GLY A 4 18.318 17.372 14.877 1.00 0.00 O ATOM 0 H GLY A 4 20.457 16.701 16.186 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.591 14.408 15.888 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.566 15.497 17.261 1.00 0.00 H new ATOM 37 N SER A 5 16.581 16.048 15.417 1.00 0.00 N ATOM 38 CA SER A 5 15.598 16.865 14.717 1.00 0.00 C ATOM 39 C SER A 5 14.656 17.547 15.704 1.00 0.00 C ATOM 40 O SER A 5 14.626 17.207 16.887 1.00 0.00 O ATOM 41 CB SER A 5 14.794 16.007 13.738 1.00 0.00 C ATOM 42 OG SER A 5 14.175 14.919 14.403 1.00 0.00 O ATOM 0 H SER A 5 16.193 15.225 15.878 1.00 0.00 H new ATOM 0 HA SER A 5 16.133 17.635 14.160 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.035 16.619 13.251 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.451 15.632 12.954 1.00 0.00 H new ATOM 0 HG SER A 5 13.666 14.387 13.756 1.00 0.00 H new ATOM 48 N SER A 6 13.888 18.513 15.209 1.00 0.00 N ATOM 49 CA SER A 6 12.947 19.247 16.048 1.00 0.00 C ATOM 50 C SER A 6 11.546 18.655 15.938 1.00 0.00 C ATOM 51 O SER A 6 10.863 18.455 16.942 1.00 0.00 O ATOM 52 CB SER A 6 12.922 20.724 15.650 1.00 0.00 C ATOM 53 OG SER A 6 12.488 20.884 14.311 1.00 0.00 O ATOM 0 H SER A 6 13.899 18.805 14.232 1.00 0.00 H new ATOM 0 HA SER A 6 13.278 19.163 17.083 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.259 21.273 16.319 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.918 21.152 15.767 1.00 0.00 H new ATOM 0 HG SER A 6 12.479 21.837 14.082 1.00 0.00 H new ATOM 59 N GLY A 7 11.122 18.376 14.709 1.00 0.00 N ATOM 60 CA GLY A 7 9.804 17.810 14.488 1.00 0.00 C ATOM 61 C GLY A 7 9.516 17.567 13.020 1.00 0.00 C ATOM 62 O GLY A 7 10.126 18.188 12.150 1.00 0.00 O ATOM 0 H GLY A 7 11.668 18.532 13.862 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.720 16.869 15.032 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.050 18.483 14.896 1.00 0.00 H new ATOM 66 N ASP A 8 8.585 16.660 12.744 1.00 0.00 N ATOM 67 CA ASP A 8 8.217 16.336 11.371 1.00 0.00 C ATOM 68 C ASP A 8 6.767 16.720 11.092 1.00 0.00 C ATOM 69 O ASP A 8 5.850 15.932 11.324 1.00 0.00 O ATOM 70 CB ASP A 8 8.422 14.844 11.105 1.00 0.00 C ATOM 71 CG ASP A 8 9.878 14.432 11.211 1.00 0.00 C ATOM 72 OD1 ASP A 8 10.721 15.056 10.535 1.00 0.00 O ATOM 73 OD2 ASP A 8 10.173 13.484 11.969 1.00 0.00 O ATOM 0 H ASP A 8 8.072 16.136 13.453 1.00 0.00 H new ATOM 0 HA ASP A 8 8.861 16.909 10.703 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.831 14.267 11.816 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.050 14.601 10.110 1.00 0.00 H new ATOM 78 N MET A 9 6.568 17.936 10.593 1.00 0.00 N ATOM 79 CA MET A 9 5.230 18.424 10.282 1.00 0.00 C ATOM 80 C MET A 9 4.339 17.290 9.785 1.00 0.00 C ATOM 81 O MET A 9 4.709 16.522 8.896 1.00 0.00 O ATOM 82 CB MET A 9 5.299 19.532 9.230 1.00 0.00 C ATOM 83 CG MET A 9 6.014 19.115 7.955 1.00 0.00 C ATOM 84 SD MET A 9 7.806 19.272 8.079 1.00 0.00 S ATOM 85 CE MET A 9 8.020 21.011 7.706 1.00 0.00 C ATOM 0 H MET A 9 7.316 18.601 10.396 1.00 0.00 H new ATOM 0 HA MET A 9 4.797 18.828 11.197 1.00 0.00 H new ATOM 0 HB2 MET A 9 4.286 19.850 8.982 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.809 20.396 9.657 1.00 0.00 H new ATOM 0 HG2 MET A 9 5.759 18.081 7.722 1.00 0.00 H new ATOM 0 HG3 MET A 9 5.656 19.726 7.126 1.00 0.00 H new ATOM 0 HE1 MET A 9 9.080 21.263 7.743 1.00 0.00 H new ATOM 0 HE2 MET A 9 7.632 21.220 6.709 1.00 0.00 H new ATOM 0 HE3 MET A 9 7.478 21.610 8.438 1.00 0.00 H new ATOM 95 N PRO A 10 3.138 17.179 10.371 1.00 0.00 N ATOM 96 CA PRO A 10 2.170 16.141 10.003 1.00 0.00 C ATOM 97 C PRO A 10 1.581 16.364 8.614 1.00 0.00 C ATOM 98 O PRO A 10 1.941 17.316 7.921 1.00 0.00 O ATOM 99 CB PRO A 10 1.083 16.275 11.072 1.00 0.00 C ATOM 100 CG PRO A 10 1.177 17.688 11.534 1.00 0.00 C ATOM 101 CD PRO A 10 2.631 18.059 11.438 1.00 0.00 C ATOM 0 HA PRO A 10 2.628 15.153 9.962 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.097 16.057 10.663 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.248 15.578 11.894 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.565 18.343 10.914 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.815 17.789 12.557 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.761 19.112 11.187 1.00 0.00 H new ATOM 0 HD3 PRO A 10 3.152 17.889 12.380 1.00 0.00 H new ATOM 109 N VAL A 11 0.672 15.481 8.213 1.00 0.00 N ATOM 110 CA VAL A 11 0.032 15.582 6.907 1.00 0.00 C ATOM 111 C VAL A 11 -0.818 16.844 6.808 1.00 0.00 C ATOM 112 O VAL A 11 -0.954 17.591 7.778 1.00 0.00 O ATOM 113 CB VAL A 11 -0.854 14.356 6.619 1.00 0.00 C ATOM 114 CG1 VAL A 11 -0.006 13.097 6.515 1.00 0.00 C ATOM 115 CG2 VAL A 11 -1.918 14.203 7.696 1.00 0.00 C ATOM 0 H VAL A 11 0.362 14.688 8.774 1.00 0.00 H new ATOM 0 HA VAL A 11 0.830 15.626 6.166 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.355 14.508 5.663 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.649 12.241 6.311 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.715 13.210 5.705 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.524 12.937 7.454 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.535 13.332 7.477 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.438 14.073 8.666 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.544 15.095 7.718 1.00 0.00 H new ATOM 125 N ASP A 12 -1.389 17.075 5.631 1.00 0.00 N ATOM 126 CA ASP A 12 -2.228 18.246 5.405 1.00 0.00 C ATOM 127 C ASP A 12 -3.414 17.901 4.510 1.00 0.00 C ATOM 128 O ASP A 12 -3.343 17.014 3.659 1.00 0.00 O ATOM 129 CB ASP A 12 -1.409 19.374 4.775 1.00 0.00 C ATOM 130 CG ASP A 12 0.046 19.339 5.199 1.00 0.00 C ATOM 131 OD1 ASP A 12 0.377 19.957 6.233 1.00 0.00 O ATOM 132 OD2 ASP A 12 0.854 18.695 4.497 1.00 0.00 O ATOM 0 H ASP A 12 -1.286 16.467 4.819 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.609 18.580 6.370 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.470 19.301 3.689 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.843 20.334 5.054 1.00 0.00 H new ATOM 137 N PRO A 13 -4.532 18.616 4.706 1.00 0.00 N ATOM 138 CA PRO A 13 -5.755 18.402 3.927 1.00 0.00 C ATOM 139 C PRO A 13 -5.605 18.851 2.477 1.00 0.00 C ATOM 140 O PRO A 13 -6.509 18.666 1.664 1.00 0.00 O ATOM 141 CB PRO A 13 -6.791 19.266 4.650 1.00 0.00 C ATOM 142 CG PRO A 13 -5.994 20.328 5.325 1.00 0.00 C ATOM 143 CD PRO A 13 -4.688 19.688 5.703 1.00 0.00 C ATOM 0 HA PRO A 13 -6.024 17.347 3.871 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.508 19.694 3.949 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.361 18.680 5.371 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.834 21.178 4.661 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.513 20.705 6.206 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.864 20.400 5.659 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.714 19.292 6.718 1.00 0.00 H new ATOM 151 N ASN A 14 -4.456 19.441 2.162 1.00 0.00 N ATOM 152 CA ASN A 14 -4.188 19.916 0.809 1.00 0.00 C ATOM 153 C ASN A 14 -3.600 18.803 -0.052 1.00 0.00 C ATOM 154 O ASN A 14 -4.111 18.504 -1.131 1.00 0.00 O ATOM 155 CB ASN A 14 -3.229 21.108 0.846 1.00 0.00 C ATOM 156 CG ASN A 14 -3.956 22.431 0.991 1.00 0.00 C ATOM 157 OD1 ASN A 14 -5.071 22.485 1.507 1.00 0.00 O ATOM 158 ND2 ASN A 14 -3.324 23.506 0.533 1.00 0.00 N ATOM 0 H ASN A 14 -3.697 19.601 2.824 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.133 20.231 0.367 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.534 20.986 1.677 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.635 21.121 -0.068 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.763 24.424 0.602 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.399 23.413 0.112 1.00 0.00 H new ATOM 165 N GLU A 15 -2.524 18.191 0.433 1.00 0.00 N ATOM 166 CA GLU A 15 -1.867 17.111 -0.293 1.00 0.00 C ATOM 167 C GLU A 15 -2.718 15.844 -0.269 1.00 0.00 C ATOM 168 O GLU A 15 -3.243 15.438 0.768 1.00 0.00 O ATOM 169 CB GLU A 15 -0.490 16.825 0.309 1.00 0.00 C ATOM 170 CG GLU A 15 0.629 17.640 -0.317 1.00 0.00 C ATOM 171 CD GLU A 15 0.800 18.997 0.338 1.00 0.00 C ATOM 172 OE1 GLU A 15 -0.214 19.706 0.505 1.00 0.00 O ATOM 173 OE2 GLU A 15 1.947 19.349 0.683 1.00 0.00 O ATOM 0 H GLU A 15 -2.089 18.425 1.325 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.744 17.426 -1.329 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.521 17.029 1.379 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.265 15.765 0.193 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.564 17.084 -0.242 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.424 17.777 -1.379 1.00 0.00 H new ATOM 180 N PRO A 16 -2.857 15.204 -1.440 1.00 0.00 N ATOM 181 CA PRO A 16 -3.643 13.974 -1.580 1.00 0.00 C ATOM 182 C PRO A 16 -2.982 12.782 -0.895 1.00 0.00 C ATOM 183 O PRO A 16 -1.771 12.584 -1.002 1.00 0.00 O ATOM 184 CB PRO A 16 -3.696 13.758 -3.095 1.00 0.00 C ATOM 185 CG PRO A 16 -2.484 14.449 -3.618 1.00 0.00 C ATOM 186 CD PRO A 16 -2.259 15.630 -2.715 1.00 0.00 C ATOM 0 HA PRO A 16 -4.624 14.062 -1.113 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.685 12.697 -3.344 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.607 14.177 -3.523 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.621 13.783 -3.611 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.632 14.769 -4.649 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.198 15.856 -2.606 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.738 16.529 -3.103 1.00 0.00 H new ATOM 194 N THR A 17 -3.784 11.990 -0.191 1.00 0.00 N ATOM 195 CA THR A 17 -3.277 10.819 0.512 1.00 0.00 C ATOM 196 C THR A 17 -3.983 9.550 0.048 1.00 0.00 C ATOM 197 O THR A 17 -5.211 9.462 0.086 1.00 0.00 O ATOM 198 CB THR A 17 -3.450 10.960 2.037 1.00 0.00 C ATOM 199 OG1 THR A 17 -4.758 11.458 2.337 1.00 0.00 O ATOM 200 CG2 THR A 17 -2.400 11.896 2.616 1.00 0.00 C ATOM 0 H THR A 17 -4.788 12.139 -0.093 1.00 0.00 H new ATOM 0 HA THR A 17 -2.215 10.747 0.279 1.00 0.00 H new ATOM 0 HB THR A 17 -3.324 9.976 2.488 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.410 11.053 1.727 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.542 11.980 3.693 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.406 11.499 2.411 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.499 12.881 2.159 1.00 0.00 H new ATOM 208 N TYR A 18 -3.201 8.570 -0.390 1.00 0.00 N ATOM 209 CA TYR A 18 -3.752 7.306 -0.864 1.00 0.00 C ATOM 210 C TYR A 18 -3.543 6.200 0.166 1.00 0.00 C ATOM 211 O TYR A 18 -4.491 5.742 0.804 1.00 0.00 O ATOM 212 CB TYR A 18 -3.105 6.910 -2.193 1.00 0.00 C ATOM 213 CG TYR A 18 -3.194 7.984 -3.253 1.00 0.00 C ATOM 214 CD1 TYR A 18 -2.373 9.104 -3.205 1.00 0.00 C ATOM 215 CD2 TYR A 18 -4.099 7.880 -4.302 1.00 0.00 C ATOM 216 CE1 TYR A 18 -2.451 10.089 -4.172 1.00 0.00 C ATOM 217 CE2 TYR A 18 -4.182 8.858 -5.274 1.00 0.00 C ATOM 218 CZ TYR A 18 -3.357 9.961 -5.204 1.00 0.00 C ATOM 219 OH TYR A 18 -3.438 10.938 -6.169 1.00 0.00 O ATOM 0 H TYR A 18 -2.183 8.626 -0.427 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.823 7.439 -1.014 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.056 6.669 -2.019 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.583 6.004 -2.565 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.662 9.207 -2.399 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.749 7.019 -4.358 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.806 10.954 -4.120 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.889 8.759 -6.084 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.125 10.694 -6.824 1.00 0.00 H new ATOM 229 N CYS A 19 -2.293 5.776 0.323 1.00 0.00 N ATOM 230 CA CYS A 19 -1.957 4.724 1.275 1.00 0.00 C ATOM 231 C CYS A 19 -2.754 4.883 2.566 1.00 0.00 C ATOM 232 O CYS A 19 -3.276 5.960 2.858 1.00 0.00 O ATOM 233 CB CYS A 19 -0.458 4.747 1.582 1.00 0.00 C ATOM 234 SG CYS A 19 0.040 3.634 2.936 1.00 0.00 S ATOM 0 H CYS A 19 -1.497 6.145 -0.197 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.215 3.765 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.091 4.474 0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.166 5.766 1.837 1.00 0.00 H new ATOM 239 N LEU A 20 -2.845 3.804 3.335 1.00 0.00 N ATOM 240 CA LEU A 20 -3.579 3.822 4.595 1.00 0.00 C ATOM 241 C LEU A 20 -2.952 4.808 5.576 1.00 0.00 C ATOM 242 O LEU A 20 -3.655 5.555 6.257 1.00 0.00 O ATOM 243 CB LEU A 20 -3.609 2.422 5.211 1.00 0.00 C ATOM 244 CG LEU A 20 -4.241 1.325 4.353 1.00 0.00 C ATOM 245 CD1 LEU A 20 -3.201 0.697 3.439 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.889 0.266 5.234 1.00 0.00 C ATOM 0 H LEU A 20 -2.419 2.905 3.108 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.600 4.143 4.388 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.586 2.128 5.446 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.150 2.474 6.156 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.015 1.776 3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.669 -0.081 2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.783 1.461 2.784 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.404 0.260 4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.334 -0.507 4.607 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.134 -0.181 5.880 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.664 0.727 5.846 1.00 0.00 H new ATOM 258 N CYS A 21 -1.625 4.806 5.642 1.00 0.00 N ATOM 259 CA CYS A 21 -0.901 5.701 6.537 1.00 0.00 C ATOM 260 C CYS A 21 -1.304 7.153 6.297 1.00 0.00 C ATOM 261 O CYS A 21 -0.988 8.036 7.095 1.00 0.00 O ATOM 262 CB CYS A 21 0.608 5.540 6.343 1.00 0.00 C ATOM 263 SG CYS A 21 1.214 6.111 4.724 1.00 0.00 S ATOM 0 H CYS A 21 -1.028 4.194 5.086 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.159 5.435 7.562 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.125 6.092 7.128 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.869 4.489 6.467 1.00 0.00 H new ATOM 268 N HIS A 22 -2.004 7.392 5.193 1.00 0.00 N ATOM 269 CA HIS A 22 -2.452 8.737 4.847 1.00 0.00 C ATOM 270 C HIS A 22 -1.263 9.643 4.543 1.00 0.00 C ATOM 271 O HIS A 22 -1.117 10.710 5.139 1.00 0.00 O ATOM 272 CB HIS A 22 -3.282 9.329 5.987 1.00 0.00 C ATOM 273 CG HIS A 22 -4.506 8.532 6.313 1.00 0.00 C ATOM 274 ND1 HIS A 22 -5.535 8.331 5.417 1.00 0.00 N ATOM 275 CD2 HIS A 22 -4.863 7.881 7.446 1.00 0.00 C ATOM 276 CE1 HIS A 22 -6.472 7.593 5.985 1.00 0.00 C ATOM 277 NE2 HIS A 22 -6.089 7.307 7.216 1.00 0.00 N ATOM 0 H HIS A 22 -2.274 6.672 4.522 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.072 8.669 3.953 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.659 9.403 6.878 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.579 10.343 5.720 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.290 7.824 8.360 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.395 7.277 5.521 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.618 6.750 7.887 1.00 0.00 H new ATOM 286 N GLN A 23 -0.417 9.210 3.614 1.00 0.00 N ATOM 287 CA GLN A 23 0.759 9.983 3.233 1.00 0.00 C ATOM 288 C GLN A 23 0.689 10.393 1.765 1.00 0.00 C ATOM 289 O GLN A 23 -0.172 9.926 1.020 1.00 0.00 O ATOM 290 CB GLN A 23 2.032 9.174 3.488 1.00 0.00 C ATOM 291 CG GLN A 23 2.417 9.094 4.956 1.00 0.00 C ATOM 292 CD GLN A 23 3.332 10.226 5.382 1.00 0.00 C ATOM 293 OE1 GLN A 23 4.546 10.053 5.485 1.00 0.00 O ATOM 294 NE2 GLN A 23 2.751 11.394 5.632 1.00 0.00 N ATOM 0 H GLN A 23 -0.524 8.329 3.112 1.00 0.00 H new ATOM 0 HA GLN A 23 0.782 10.886 3.843 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.895 8.164 3.101 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.854 9.620 2.929 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.514 9.113 5.566 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.911 8.141 5.147 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.741 11.492 5.534 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.315 12.193 5.922 1.00 0.00 H new ATOM 303 N VAL A 24 1.601 11.269 1.357 1.00 0.00 N ATOM 304 CA VAL A 24 1.644 11.742 -0.022 1.00 0.00 C ATOM 305 C VAL A 24 2.188 10.667 -0.955 1.00 0.00 C ATOM 306 O VAL A 24 2.767 9.677 -0.508 1.00 0.00 O ATOM 307 CB VAL A 24 2.510 13.009 -0.155 1.00 0.00 C ATOM 308 CG1 VAL A 24 2.170 14.006 0.942 1.00 0.00 C ATOM 309 CG2 VAL A 24 3.988 12.648 -0.120 1.00 0.00 C ATOM 0 H VAL A 24 2.320 11.666 1.962 1.00 0.00 H new ATOM 0 HA VAL A 24 0.619 11.981 -0.306 1.00 0.00 H new ATOM 0 HB VAL A 24 2.295 13.477 -1.116 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.792 14.894 0.832 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.119 14.287 0.866 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.355 13.553 1.916 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.586 13.554 -0.215 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.220 12.157 0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.217 11.974 -0.945 1.00 0.00 H new ATOM 319 N SER A 25 1.999 10.868 -2.255 1.00 0.00 N ATOM 320 CA SER A 25 2.469 9.913 -3.253 1.00 0.00 C ATOM 321 C SER A 25 3.986 9.982 -3.399 1.00 0.00 C ATOM 322 O SER A 25 4.509 10.760 -4.196 1.00 0.00 O ATOM 323 CB SER A 25 1.802 10.186 -4.603 1.00 0.00 C ATOM 324 OG SER A 25 0.597 9.452 -4.734 1.00 0.00 O ATOM 0 H SER A 25 1.524 11.683 -2.642 1.00 0.00 H new ATOM 0 HA SER A 25 2.199 8.911 -2.918 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.595 11.252 -4.701 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.484 9.918 -5.410 1.00 0.00 H new ATOM 0 HG SER A 25 -0.158 10.009 -4.450 1.00 0.00 H new ATOM 330 N TYR A 26 4.686 9.162 -2.622 1.00 0.00 N ATOM 331 CA TYR A 26 6.143 9.131 -2.662 1.00 0.00 C ATOM 332 C TYR A 26 6.652 7.703 -2.833 1.00 0.00 C ATOM 333 O TYR A 26 5.885 6.744 -2.753 1.00 0.00 O ATOM 334 CB TYR A 26 6.722 9.741 -1.384 1.00 0.00 C ATOM 335 CG TYR A 26 6.549 8.867 -0.163 1.00 0.00 C ATOM 336 CD1 TYR A 26 7.318 7.723 0.011 1.00 0.00 C ATOM 337 CD2 TYR A 26 5.616 9.184 0.816 1.00 0.00 C ATOM 338 CE1 TYR A 26 7.163 6.921 1.125 1.00 0.00 C ATOM 339 CE2 TYR A 26 5.455 8.388 1.934 1.00 0.00 C ATOM 340 CZ TYR A 26 6.231 7.258 2.084 1.00 0.00 C ATOM 341 OH TYR A 26 6.073 6.462 3.195 1.00 0.00 O ATOM 0 H TYR A 26 4.268 8.511 -1.958 1.00 0.00 H new ATOM 0 HA TYR A 26 6.471 9.720 -3.519 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.784 9.936 -1.533 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.244 10.704 -1.202 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.049 7.456 -0.737 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.006 10.068 0.701 1.00 0.00 H new ATOM 0 HE1 TYR A 26 7.769 6.035 1.244 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.725 8.649 2.686 1.00 0.00 H new ATOM 0 HH TYR A 26 5.377 6.840 3.772 1.00 0.00 H new ATOM 351 N GLY A 27 7.954 7.570 -3.068 1.00 0.00 N ATOM 352 CA GLY A 27 8.545 6.256 -3.246 1.00 0.00 C ATOM 353 C GLY A 27 7.788 5.411 -4.250 1.00 0.00 C ATOM 354 O GLY A 27 6.803 5.863 -4.833 1.00 0.00 O ATOM 0 H GLY A 27 8.610 8.348 -3.138 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.578 6.367 -3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.570 5.739 -2.287 1.00 0.00 H new ATOM 358 N GLU A 28 8.249 4.180 -4.453 1.00 0.00 N ATOM 359 CA GLU A 28 7.608 3.271 -5.396 1.00 0.00 C ATOM 360 C GLU A 28 6.209 2.892 -4.921 1.00 0.00 C ATOM 361 O GLU A 28 5.993 2.633 -3.737 1.00 0.00 O ATOM 362 CB GLU A 28 8.456 2.011 -5.579 1.00 0.00 C ATOM 363 CG GLU A 28 9.636 2.202 -6.517 1.00 0.00 C ATOM 364 CD GLU A 28 9.212 2.622 -7.911 1.00 0.00 C ATOM 365 OE1 GLU A 28 8.173 2.122 -8.391 1.00 0.00 O ATOM 366 OE2 GLU A 28 9.919 3.451 -8.521 1.00 0.00 O ATOM 0 H GLU A 28 9.063 3.790 -3.978 1.00 0.00 H new ATOM 0 HA GLU A 28 7.520 3.784 -6.354 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.825 1.687 -4.606 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.824 1.210 -5.963 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.306 2.955 -6.103 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.201 1.272 -6.578 1.00 0.00 H new ATOM 373 N MET A 29 5.262 2.860 -5.853 1.00 0.00 N ATOM 374 CA MET A 29 3.883 2.512 -5.529 1.00 0.00 C ATOM 375 C MET A 29 3.308 1.551 -6.565 1.00 0.00 C ATOM 376 O MET A 29 3.870 1.383 -7.648 1.00 0.00 O ATOM 377 CB MET A 29 3.020 3.773 -5.453 1.00 0.00 C ATOM 378 CG MET A 29 3.558 4.820 -4.491 1.00 0.00 C ATOM 379 SD MET A 29 2.499 6.275 -4.385 1.00 0.00 S ATOM 380 CE MET A 29 1.238 5.695 -3.254 1.00 0.00 C ATOM 0 H MET A 29 5.424 3.071 -6.838 1.00 0.00 H new ATOM 0 HA MET A 29 3.878 2.018 -4.557 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.943 4.211 -6.448 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.011 3.495 -5.148 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.662 4.378 -3.500 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.555 5.123 -4.811 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.295 5.581 -3.788 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.538 4.734 -2.837 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.113 6.417 -2.447 1.00 0.00 H new ATOM 390 N ILE A 30 2.188 0.923 -6.225 1.00 0.00 N ATOM 391 CA ILE A 30 1.538 -0.021 -7.126 1.00 0.00 C ATOM 392 C ILE A 30 0.055 0.298 -7.279 1.00 0.00 C ATOM 393 O ILE A 30 -0.514 1.051 -6.490 1.00 0.00 O ATOM 394 CB ILE A 30 1.692 -1.470 -6.630 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.604 -1.800 -5.605 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.074 -1.681 -6.030 1.00 0.00 C ATOM 397 CD1 ILE A 30 0.633 -0.906 -4.385 1.00 0.00 C ATOM 0 H ILE A 30 1.711 1.051 -5.332 1.00 0.00 H new ATOM 0 HA ILE A 30 2.030 0.077 -8.094 1.00 0.00 H new ATOM 0 HB ILE A 30 1.580 -2.143 -7.480 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.372 -1.717 -6.083 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.717 -2.837 -5.289 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.167 -2.710 -5.684 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.833 -1.482 -6.786 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.213 -1.002 -5.189 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.165 -1.197 -3.702 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.595 -1.007 -3.883 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.490 0.131 -4.690 1.00 0.00 H new ATOM 409 N GLY A 31 -0.568 -0.283 -8.301 1.00 0.00 N ATOM 410 CA GLY A 31 -1.980 -0.050 -8.538 1.00 0.00 C ATOM 411 C GLY A 31 -2.803 -1.319 -8.429 1.00 0.00 C ATOM 412 O GLY A 31 -2.710 -2.203 -9.280 1.00 0.00 O ATOM 0 H GLY A 31 -0.119 -0.911 -8.968 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.350 0.682 -7.820 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.112 0.381 -9.530 1.00 0.00 H new ATOM 416 N CYS A 32 -3.611 -1.409 -7.378 1.00 0.00 N ATOM 417 CA CYS A 32 -4.453 -2.579 -7.159 1.00 0.00 C ATOM 418 C CYS A 32 -5.159 -2.991 -8.447 1.00 0.00 C ATOM 419 O CYS A 32 -5.359 -2.174 -9.346 1.00 0.00 O ATOM 420 CB CYS A 32 -5.486 -2.293 -6.068 1.00 0.00 C ATOM 421 SG CYS A 32 -6.368 -3.771 -5.472 1.00 0.00 S ATOM 0 H CYS A 32 -3.700 -0.686 -6.665 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.813 -3.401 -6.838 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.985 -1.817 -5.225 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.214 -1.578 -6.451 1.00 0.00 H new ATOM 426 N ASP A 33 -5.533 -4.263 -8.530 1.00 0.00 N ATOM 427 CA ASP A 33 -6.218 -4.784 -9.707 1.00 0.00 C ATOM 428 C ASP A 33 -7.731 -4.704 -9.536 1.00 0.00 C ATOM 429 O ASP A 33 -8.463 -4.465 -10.496 1.00 0.00 O ATOM 430 CB ASP A 33 -5.797 -6.231 -9.970 1.00 0.00 C ATOM 431 CG ASP A 33 -6.829 -6.997 -10.774 1.00 0.00 C ATOM 432 OD1 ASP A 33 -7.362 -6.428 -11.749 1.00 0.00 O ATOM 433 OD2 ASP A 33 -7.104 -8.165 -10.428 1.00 0.00 O ATOM 0 H ASP A 33 -5.373 -4.953 -7.796 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.935 -4.171 -10.562 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.846 -6.239 -10.503 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.633 -6.737 -9.019 1.00 0.00 H new ATOM 438 N ASN A 34 -8.194 -4.906 -8.306 1.00 0.00 N ATOM 439 CA ASN A 34 -9.621 -4.858 -8.009 1.00 0.00 C ATOM 440 C ASN A 34 -10.245 -3.573 -8.544 1.00 0.00 C ATOM 441 O ASN A 34 -9.812 -2.465 -8.228 1.00 0.00 O ATOM 442 CB ASN A 34 -9.852 -4.962 -6.500 1.00 0.00 C ATOM 443 CG ASN A 34 -11.215 -5.535 -6.162 1.00 0.00 C ATOM 444 OD1 ASN A 34 -11.697 -6.453 -6.826 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.844 -4.994 -5.125 1.00 0.00 N ATOM 0 H ASN A 34 -7.602 -5.104 -7.500 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.099 -5.705 -8.502 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.078 -5.590 -6.059 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.755 -3.973 -6.051 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.764 -5.338 -4.851 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.407 -4.235 -4.603 1.00 0.00 H new ATOM 452 N PRO A 35 -11.289 -3.723 -9.373 1.00 0.00 N ATOM 453 CA PRO A 35 -11.997 -2.585 -9.968 1.00 0.00 C ATOM 454 C PRO A 35 -12.802 -1.800 -8.938 1.00 0.00 C ATOM 455 O PRO A 35 -13.165 -0.647 -9.169 1.00 0.00 O ATOM 456 CB PRO A 35 -12.930 -3.243 -10.988 1.00 0.00 C ATOM 457 CG PRO A 35 -13.143 -4.624 -10.472 1.00 0.00 C ATOM 458 CD PRO A 35 -11.859 -5.014 -9.792 1.00 0.00 C ATOM 0 HA PRO A 35 -11.310 -1.860 -10.404 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -13.872 -2.701 -11.069 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -12.483 -3.256 -11.982 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -13.980 -4.655 -9.774 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -13.379 -5.312 -11.284 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -12.039 -5.669 -8.940 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -11.192 -5.547 -10.469 1.00 0.00 H new ATOM 466 N ASP A 36 -13.076 -2.431 -7.802 1.00 0.00 N ATOM 467 CA ASP A 36 -13.837 -1.791 -6.736 1.00 0.00 C ATOM 468 C ASP A 36 -12.935 -0.907 -5.881 1.00 0.00 C ATOM 469 O ASP A 36 -13.346 0.160 -5.424 1.00 0.00 O ATOM 470 CB ASP A 36 -14.517 -2.845 -5.861 1.00 0.00 C ATOM 471 CG ASP A 36 -15.653 -2.269 -5.038 1.00 0.00 C ATOM 472 OD1 ASP A 36 -16.218 -1.235 -5.449 1.00 0.00 O ATOM 473 OD2 ASP A 36 -15.975 -2.853 -3.982 1.00 0.00 O ATOM 0 H ASP A 36 -12.782 -3.386 -7.596 1.00 0.00 H new ATOM 0 HA ASP A 36 -14.601 -1.164 -7.195 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -14.900 -3.646 -6.493 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -13.779 -3.291 -5.194 1.00 0.00 H new ATOM 478 N CYS A 37 -11.704 -1.358 -5.666 1.00 0.00 N ATOM 479 CA CYS A 37 -10.743 -0.610 -4.865 1.00 0.00 C ATOM 480 C CYS A 37 -10.844 0.886 -5.151 1.00 0.00 C ATOM 481 O CYS A 37 -10.757 1.315 -6.301 1.00 0.00 O ATOM 482 CB CYS A 37 -9.321 -1.100 -5.146 1.00 0.00 C ATOM 483 SG CYS A 37 -8.164 -0.858 -3.760 1.00 0.00 S ATOM 0 H CYS A 37 -11.348 -2.239 -6.036 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.976 -0.778 -3.813 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.356 -2.161 -5.395 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.935 -0.579 -6.023 1.00 0.00 H new ATOM 488 N SER A 38 -11.026 1.674 -4.096 1.00 0.00 N ATOM 489 CA SER A 38 -11.142 3.121 -4.234 1.00 0.00 C ATOM 490 C SER A 38 -9.764 3.771 -4.306 1.00 0.00 C ATOM 491 O SER A 38 -9.527 4.659 -5.126 1.00 0.00 O ATOM 492 CB SER A 38 -11.933 3.704 -3.061 1.00 0.00 C ATOM 493 OG SER A 38 -13.222 3.121 -2.975 1.00 0.00 O ATOM 0 H SER A 38 -11.096 1.335 -3.137 1.00 0.00 H new ATOM 0 HA SER A 38 -11.673 3.332 -5.162 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.390 3.533 -2.131 1.00 0.00 H new ATOM 0 HB3 SER A 38 -12.026 4.783 -3.182 1.00 0.00 H new ATOM 0 HG SER A 38 -13.707 3.509 -2.217 1.00 0.00 H new ATOM 499 N ILE A 39 -8.859 3.323 -3.443 1.00 0.00 N ATOM 500 CA ILE A 39 -7.504 3.860 -3.409 1.00 0.00 C ATOM 501 C ILE A 39 -6.709 3.423 -4.634 1.00 0.00 C ATOM 502 O ILE A 39 -6.372 4.239 -5.491 1.00 0.00 O ATOM 503 CB ILE A 39 -6.754 3.418 -2.139 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.431 3.995 -0.894 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.297 3.851 -2.206 1.00 0.00 C ATOM 506 CD1 ILE A 39 -7.057 3.277 0.384 1.00 0.00 C ATOM 0 H ILE A 39 -9.039 2.589 -2.758 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.595 4.946 -3.407 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.786 2.330 -2.076 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.165 5.048 -0.801 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.512 3.949 -1.024 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.780 3.531 -1.301 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.822 3.396 -3.075 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.243 4.936 -2.290 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.573 3.739 1.225 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.348 2.229 0.311 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.980 3.345 0.538 1.00 0.00 H new ATOM 518 N GLU A 40 -6.414 2.129 -4.710 1.00 0.00 N ATOM 519 CA GLU A 40 -5.658 1.582 -5.832 1.00 0.00 C ATOM 520 C GLU A 40 -4.256 2.181 -5.886 1.00 0.00 C ATOM 521 O GLU A 40 -3.707 2.406 -6.965 1.00 0.00 O ATOM 522 CB GLU A 40 -6.391 1.852 -7.148 1.00 0.00 C ATOM 523 CG GLU A 40 -7.899 1.954 -6.995 1.00 0.00 C ATOM 524 CD GLU A 40 -8.642 1.532 -8.248 1.00 0.00 C ATOM 525 OE1 GLU A 40 -8.165 0.605 -8.936 1.00 0.00 O ATOM 526 OE2 GLU A 40 -9.700 2.128 -8.540 1.00 0.00 O ATOM 0 H GLU A 40 -6.686 1.440 -4.009 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.569 0.505 -5.688 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.015 2.779 -7.580 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.159 1.054 -7.854 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.219 1.331 -6.160 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.167 2.981 -6.747 1.00 0.00 H new ATOM 533 N TRP A 41 -3.683 2.437 -4.715 1.00 0.00 N ATOM 534 CA TRP A 41 -2.344 3.010 -4.629 1.00 0.00 C ATOM 535 C TRP A 41 -1.773 2.848 -3.225 1.00 0.00 C ATOM 536 O TRP A 41 -2.352 3.327 -2.249 1.00 0.00 O ATOM 537 CB TRP A 41 -2.375 4.490 -5.013 1.00 0.00 C ATOM 538 CG TRP A 41 -2.500 4.718 -6.489 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.606 5.156 -7.160 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.483 4.517 -7.477 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.338 5.240 -8.505 1.00 0.00 N ATOM 542 CE2 TRP A 41 -2.042 4.854 -8.725 1.00 0.00 C ATOM 543 CE3 TRP A 41 -0.154 4.087 -7.428 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -1.317 4.773 -9.911 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.564 4.007 -8.606 1.00 0.00 C ATOM 546 CH2 TRP A 41 -0.018 4.349 -9.834 1.00 0.00 C ATOM 0 H TRP A 41 -4.124 2.257 -3.813 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.700 2.475 -5.327 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.211 4.972 -4.506 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.465 4.970 -4.654 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.552 5.400 -6.701 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.997 5.541 -9.223 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.304 3.822 -6.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.764 5.036 -10.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.591 3.675 -8.580 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.570 4.277 -10.737 1.00 0.00 H new ATOM 557 N PHE A 42 -0.633 2.171 -3.129 1.00 0.00 N ATOM 558 CA PHE A 42 0.016 1.946 -1.842 1.00 0.00 C ATOM 559 C PHE A 42 1.535 1.957 -1.991 1.00 0.00 C ATOM 560 O PHE A 42 2.066 1.732 -3.079 1.00 0.00 O ATOM 561 CB PHE A 42 -0.439 0.613 -1.244 1.00 0.00 C ATOM 562 CG PHE A 42 -1.932 0.471 -1.164 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.681 0.240 -2.307 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.587 0.568 0.053 1.00 0.00 C ATOM 565 CE1 PHE A 42 -4.055 0.108 -2.237 1.00 0.00 C ATOM 566 CE2 PHE A 42 -3.960 0.436 0.129 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.696 0.207 -1.017 1.00 0.00 C ATOM 0 H PHE A 42 -0.140 1.769 -3.926 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.272 2.755 -1.171 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.036 -0.202 -1.845 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.018 0.510 -0.244 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.185 0.162 -3.263 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -2.018 0.749 0.953 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.627 -0.072 -3.135 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.458 0.512 1.084 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.770 0.106 -0.960 1.00 0.00 H new ATOM 577 N HIS A 43 2.229 2.223 -0.888 1.00 0.00 N ATOM 578 CA HIS A 43 3.687 2.264 -0.894 1.00 0.00 C ATOM 579 C HIS A 43 4.271 0.875 -0.657 1.00 0.00 C ATOM 580 O HIS A 43 3.715 0.078 0.099 1.00 0.00 O ATOM 581 CB HIS A 43 4.195 3.234 0.173 1.00 0.00 C ATOM 582 CG HIS A 43 3.506 4.563 0.152 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.811 5.068 1.230 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.410 5.495 -0.826 1.00 0.00 C ATOM 585 CE1 HIS A 43 2.315 6.252 0.916 1.00 0.00 C ATOM 586 NE2 HIS A 43 2.665 6.534 -0.326 1.00 0.00 N ATOM 0 H HIS A 43 1.805 2.413 0.020 1.00 0.00 H new ATOM 0 HA HIS A 43 4.012 2.612 -1.874 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.063 2.781 1.156 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.265 3.387 0.033 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.840 5.432 -1.815 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.724 6.882 1.565 1.00 0.00 H new ATOM 0 HE2 HIS A 43 2.421 7.386 -0.832 1.00 0.00 H new ATOM 594 N PHE A 44 5.394 0.591 -1.307 1.00 0.00 N ATOM 595 CA PHE A 44 6.053 -0.702 -1.168 1.00 0.00 C ATOM 596 C PHE A 44 6.379 -0.992 0.294 1.00 0.00 C ATOM 597 O PHE A 44 5.873 -1.951 0.876 1.00 0.00 O ATOM 598 CB PHE A 44 7.333 -0.740 -2.005 1.00 0.00 C ATOM 599 CG PHE A 44 7.093 -1.050 -3.455 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.054 -0.445 -4.143 1.00 0.00 C ATOM 601 CD2 PHE A 44 7.906 -1.947 -4.129 1.00 0.00 C ATOM 602 CE1 PHE A 44 5.830 -0.729 -5.477 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.687 -2.235 -5.463 1.00 0.00 C ATOM 604 CZ PHE A 44 6.648 -1.625 -6.138 1.00 0.00 C ATOM 0 H PHE A 44 5.867 1.240 -1.936 1.00 0.00 H new ATOM 0 HA PHE A 44 5.369 -1.470 -1.529 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.838 0.223 -1.926 1.00 0.00 H new ATOM 0 HB3 PHE A 44 8.008 -1.488 -1.589 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.412 0.256 -3.631 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.720 -2.427 -3.606 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.016 -0.251 -6.002 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.328 -2.936 -5.977 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.475 -1.848 -7.181 1.00 0.00 H new ATOM 614 N ALA A 45 7.228 -0.155 0.882 1.00 0.00 N ATOM 615 CA ALA A 45 7.622 -0.319 2.276 1.00 0.00 C ATOM 616 C ALA A 45 6.412 -0.610 3.157 1.00 0.00 C ATOM 617 O ALA A 45 6.405 -1.575 3.922 1.00 0.00 O ATOM 618 CB ALA A 45 8.350 0.922 2.768 1.00 0.00 C ATOM 0 H ALA A 45 7.656 0.644 0.414 1.00 0.00 H new ATOM 0 HA ALA A 45 8.298 -1.172 2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.638 0.785 3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.242 1.084 2.163 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.692 1.787 2.684 1.00 0.00 H new ATOM 624 N CYS A 46 5.389 0.231 3.046 1.00 0.00 N ATOM 625 CA CYS A 46 4.173 0.065 3.833 1.00 0.00 C ATOM 626 C CYS A 46 3.594 -1.335 3.652 1.00 0.00 C ATOM 627 O CYS A 46 3.376 -2.059 4.624 1.00 0.00 O ATOM 628 CB CYS A 46 3.134 1.114 3.432 1.00 0.00 C ATOM 629 SG CYS A 46 3.219 2.654 4.401 1.00 0.00 S ATOM 0 H CYS A 46 5.378 1.035 2.418 1.00 0.00 H new ATOM 0 HA CYS A 46 4.429 0.200 4.884 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.264 1.354 2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.138 0.684 3.541 1.00 0.00 H new ATOM 634 N VAL A 47 3.348 -1.711 2.401 1.00 0.00 N ATOM 635 CA VAL A 47 2.796 -3.025 2.092 1.00 0.00 C ATOM 636 C VAL A 47 3.893 -4.082 2.036 1.00 0.00 C ATOM 637 O VAL A 47 3.824 -5.022 1.246 1.00 0.00 O ATOM 638 CB VAL A 47 2.040 -3.014 0.750 1.00 0.00 C ATOM 639 CG1 VAL A 47 0.801 -2.136 0.842 1.00 0.00 C ATOM 640 CG2 VAL A 47 2.954 -2.545 -0.372 1.00 0.00 C ATOM 0 H VAL A 47 3.522 -1.124 1.585 1.00 0.00 H new ATOM 0 HA VAL A 47 2.098 -3.272 2.892 1.00 0.00 H new ATOM 0 HB VAL A 47 1.719 -4.031 0.525 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.280 -2.141 -0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.139 -2.521 1.617 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.095 -1.116 1.090 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.404 -2.543 -1.313 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.307 -1.537 -0.156 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.807 -3.219 -0.452 1.00 0.00 H new ATOM 650 N GLY A 48 4.906 -3.922 2.883 1.00 0.00 N ATOM 651 CA GLY A 48 6.003 -4.871 2.915 1.00 0.00 C ATOM 652 C GLY A 48 6.307 -5.452 1.548 1.00 0.00 C ATOM 653 O GLY A 48 6.142 -6.651 1.324 1.00 0.00 O ATOM 0 H GLY A 48 4.986 -3.152 3.547 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.894 -4.378 3.303 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.760 -5.680 3.604 1.00 0.00 H new ATOM 657 N LEU A 49 6.752 -4.600 0.631 1.00 0.00 N ATOM 658 CA LEU A 49 7.078 -5.035 -0.723 1.00 0.00 C ATOM 659 C LEU A 49 8.540 -4.747 -1.050 1.00 0.00 C ATOM 660 O LEU A 49 8.870 -3.692 -1.593 1.00 0.00 O ATOM 661 CB LEU A 49 6.170 -4.337 -1.737 1.00 0.00 C ATOM 662 CG LEU A 49 4.871 -5.064 -2.086 1.00 0.00 C ATOM 663 CD1 LEU A 49 4.073 -4.271 -3.109 1.00 0.00 C ATOM 664 CD2 LEU A 49 5.165 -6.464 -2.605 1.00 0.00 C ATOM 0 H LEU A 49 6.895 -3.604 0.800 1.00 0.00 H new ATOM 0 HA LEU A 49 6.917 -6.111 -0.781 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.918 -3.350 -1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.736 -4.184 -2.656 1.00 0.00 H new ATOM 0 HG LEU A 49 4.273 -5.153 -1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.152 -4.804 -3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.830 -3.290 -2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.664 -4.149 -4.017 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.229 -6.966 -2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.784 -6.398 -3.500 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.693 -7.032 -1.839 1.00 0.00 H new ATOM 676 N THR A 50 9.413 -5.692 -0.717 1.00 0.00 N ATOM 677 CA THR A 50 10.839 -5.541 -0.976 1.00 0.00 C ATOM 678 C THR A 50 11.105 -5.278 -2.453 1.00 0.00 C ATOM 679 O THR A 50 12.044 -4.564 -2.809 1.00 0.00 O ATOM 680 CB THR A 50 11.625 -6.792 -0.539 1.00 0.00 C ATOM 681 OG1 THR A 50 13.013 -6.634 -0.857 1.00 0.00 O ATOM 682 CG2 THR A 50 11.081 -8.038 -1.222 1.00 0.00 C ATOM 0 H THR A 50 9.157 -6.571 -0.267 1.00 0.00 H new ATOM 0 HA THR A 50 11.177 -4.686 -0.391 1.00 0.00 H new ATOM 0 HB THR A 50 11.511 -6.909 0.539 1.00 0.00 H new ATOM 0 HG1 THR A 50 13.506 -7.432 -0.575 1.00 0.00 H new ATOM 0 HG21 THR A 50 11.651 -8.909 -0.898 1.00 0.00 H new ATOM 0 HG22 THR A 50 10.033 -8.171 -0.955 1.00 0.00 H new ATOM 0 HG23 THR A 50 11.169 -7.928 -2.303 1.00 0.00 H new ATOM 690 N THR A 51 10.272 -5.858 -3.312 1.00 0.00 N ATOM 691 CA THR A 51 10.418 -5.686 -4.752 1.00 0.00 C ATOM 692 C THR A 51 9.077 -5.836 -5.462 1.00 0.00 C ATOM 693 O THR A 51 8.156 -6.468 -4.945 1.00 0.00 O ATOM 694 CB THR A 51 11.414 -6.702 -5.341 1.00 0.00 C ATOM 695 OG1 THR A 51 11.084 -8.024 -4.900 1.00 0.00 O ATOM 696 CG2 THR A 51 12.839 -6.365 -4.929 1.00 0.00 C ATOM 0 H THR A 51 9.489 -6.451 -3.035 1.00 0.00 H new ATOM 0 HA THR A 51 10.801 -4.678 -4.913 1.00 0.00 H new ATOM 0 HB THR A 51 11.347 -6.655 -6.428 1.00 0.00 H new ATOM 0 HG1 THR A 51 11.721 -8.664 -5.280 1.00 0.00 H new ATOM 0 HG21 THR A 51 13.524 -7.097 -5.357 1.00 0.00 H new ATOM 0 HG22 THR A 51 13.097 -5.370 -5.292 1.00 0.00 H new ATOM 0 HG23 THR A 51 12.918 -6.386 -3.842 1.00 0.00 H new ATOM 704 N LYS A 52 8.974 -5.251 -6.650 1.00 0.00 N ATOM 705 CA LYS A 52 7.746 -5.321 -7.434 1.00 0.00 C ATOM 706 C LYS A 52 7.219 -6.751 -7.494 1.00 0.00 C ATOM 707 O LYS A 52 7.903 -7.671 -7.941 1.00 0.00 O ATOM 708 CB LYS A 52 7.990 -4.796 -8.850 1.00 0.00 C ATOM 709 CG LYS A 52 6.763 -4.162 -9.484 1.00 0.00 C ATOM 710 CD LYS A 52 7.143 -3.225 -10.618 1.00 0.00 C ATOM 711 CE LYS A 52 7.274 -1.789 -10.136 1.00 0.00 C ATOM 712 NZ LYS A 52 8.675 -1.458 -9.755 1.00 0.00 N ATOM 0 H LYS A 52 9.726 -4.723 -7.092 1.00 0.00 H new ATOM 0 HA LYS A 52 6.997 -4.697 -6.946 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.795 -4.061 -8.822 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.330 -5.618 -9.480 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.103 -4.943 -9.862 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.205 -3.611 -8.727 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.086 -3.549 -11.058 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.389 -3.279 -11.403 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.941 -1.110 -10.921 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.618 -1.632 -9.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.779 -0.426 -9.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.899 -1.898 -8.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.327 -1.818 -10.481 1.00 0.00 H new ATOM 726 N PRO A 53 5.974 -6.944 -7.034 1.00 0.00 N ATOM 727 CA PRO A 53 5.327 -8.259 -7.028 1.00 0.00 C ATOM 728 C PRO A 53 4.990 -8.747 -8.432 1.00 0.00 C ATOM 729 O PRO A 53 4.400 -8.015 -9.228 1.00 0.00 O ATOM 730 CB PRO A 53 4.047 -8.022 -6.222 1.00 0.00 C ATOM 731 CG PRO A 53 3.761 -6.569 -6.386 1.00 0.00 C ATOM 732 CD PRO A 53 5.100 -5.892 -6.487 1.00 0.00 C ATOM 0 HA PRO A 53 5.975 -9.029 -6.608 1.00 0.00 H new ATOM 0 HB2 PRO A 53 3.225 -8.632 -6.596 1.00 0.00 H new ATOM 0 HB3 PRO A 53 4.186 -8.282 -5.173 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.164 -6.387 -7.279 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.193 -6.185 -5.539 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.062 -5.021 -7.141 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.449 -5.545 -5.515 1.00 0.00 H new ATOM 740 N ARG A 54 5.367 -9.986 -8.731 1.00 0.00 N ATOM 741 CA ARG A 54 5.104 -10.570 -10.040 1.00 0.00 C ATOM 742 C ARG A 54 3.634 -10.952 -10.180 1.00 0.00 C ATOM 743 O ARG A 54 2.985 -11.331 -9.206 1.00 0.00 O ATOM 744 CB ARG A 54 5.985 -11.802 -10.259 1.00 0.00 C ATOM 745 CG ARG A 54 5.789 -12.458 -11.616 1.00 0.00 C ATOM 746 CD ARG A 54 6.591 -13.745 -11.733 1.00 0.00 C ATOM 747 NE ARG A 54 5.981 -14.839 -10.983 1.00 0.00 N ATOM 748 CZ ARG A 54 6.241 -15.089 -9.704 1.00 0.00 C ATOM 749 NH1 ARG A 54 7.095 -14.325 -9.037 1.00 0.00 N ATOM 750 NH2 ARG A 54 5.646 -16.104 -9.090 1.00 0.00 N ATOM 0 H ARG A 54 5.856 -10.605 -8.084 1.00 0.00 H new ATOM 0 HA ARG A 54 5.341 -9.823 -10.797 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.031 -11.514 -10.152 1.00 0.00 H new ATOM 0 HB3 ARG A 54 5.774 -12.532 -9.478 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.731 -12.672 -11.769 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.091 -11.767 -12.403 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.673 -14.027 -12.783 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.604 -13.576 -11.368 1.00 0.00 H new ATOM 0 HE ARG A 54 5.319 -15.445 -11.467 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.554 -13.544 -9.506 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.293 -14.519 -8.055 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.988 -16.694 -9.600 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.847 -16.295 -8.108 1.00 0.00 H new ATOM 764 N GLY A 55 3.114 -10.849 -11.400 1.00 0.00 N ATOM 765 CA GLY A 55 1.724 -11.186 -11.645 1.00 0.00 C ATOM 766 C GLY A 55 0.767 -10.248 -10.938 1.00 0.00 C ATOM 767 O GLY A 55 1.189 -9.353 -10.206 1.00 0.00 O ATOM 0 H GLY A 55 3.631 -10.538 -12.223 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.530 -11.158 -12.717 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.537 -12.208 -11.314 1.00 0.00 H new ATOM 771 N LYS A 56 -0.528 -10.451 -11.157 1.00 0.00 N ATOM 772 CA LYS A 56 -1.550 -9.617 -10.535 1.00 0.00 C ATOM 773 C LYS A 56 -1.285 -9.454 -9.042 1.00 0.00 C ATOM 774 O LYS A 56 -0.949 -10.417 -8.353 1.00 0.00 O ATOM 775 CB LYS A 56 -2.937 -10.225 -10.755 1.00 0.00 C ATOM 776 CG LYS A 56 -3.463 -10.045 -12.169 1.00 0.00 C ATOM 777 CD LYS A 56 -4.883 -10.567 -12.306 1.00 0.00 C ATOM 778 CE LYS A 56 -5.649 -9.822 -13.389 1.00 0.00 C ATOM 779 NZ LYS A 56 -7.010 -10.389 -13.595 1.00 0.00 N ATOM 0 H LYS A 56 -0.895 -11.187 -11.761 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.514 -8.633 -11.002 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -2.899 -11.289 -10.523 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.639 -9.771 -10.055 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -3.435 -8.989 -12.437 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.813 -10.569 -12.870 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.859 -11.631 -12.542 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -5.403 -10.463 -11.354 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -5.731 -8.770 -13.117 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -5.091 -9.867 -14.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -7.500 -9.854 -14.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -6.931 -11.386 -13.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -7.551 -10.323 -12.709 1.00 0.00 H new ATOM 793 N TRP A 57 -1.441 -8.231 -8.549 1.00 0.00 N ATOM 794 CA TRP A 57 -1.220 -7.943 -7.136 1.00 0.00 C ATOM 795 C TRP A 57 -2.448 -7.286 -6.516 1.00 0.00 C ATOM 796 O TRP A 57 -2.949 -6.281 -7.022 1.00 0.00 O ATOM 797 CB TRP A 57 0.000 -7.037 -6.964 1.00 0.00 C ATOM 798 CG TRP A 57 0.195 -6.565 -5.555 1.00 0.00 C ATOM 799 CD1 TRP A 57 0.960 -7.156 -4.590 1.00 0.00 C ATOM 800 CD2 TRP A 57 -0.387 -5.403 -4.952 1.00 0.00 C ATOM 801 NE1 TRP A 57 0.889 -6.432 -3.424 1.00 0.00 N ATOM 802 CE2 TRP A 57 0.070 -5.352 -3.621 1.00 0.00 C ATOM 803 CE3 TRP A 57 -1.247 -4.401 -5.408 1.00 0.00 C ATOM 804 CZ2 TRP A 57 -0.307 -4.338 -2.744 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.621 -3.396 -4.536 1.00 0.00 C ATOM 806 CH2 TRP A 57 -1.151 -3.370 -3.217 1.00 0.00 C ATOM 0 H TRP A 57 -1.719 -7.423 -9.106 1.00 0.00 H new ATOM 0 HA TRP A 57 -1.038 -8.887 -6.622 1.00 0.00 H new ATOM 0 HB2 TRP A 57 0.892 -7.575 -7.286 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -0.104 -6.172 -7.618 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.536 -8.060 -4.724 1.00 0.00 H new ATOM 0 HE1 TRP A 57 1.368 -6.662 -2.553 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.613 -4.411 -6.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 0.054 -4.316 -1.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.287 -2.617 -4.878 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -1.461 -2.570 -2.560 1.00 0.00 H new ATOM 817 N PHE A 58 -2.929 -7.858 -5.417 1.00 0.00 N ATOM 818 CA PHE A 58 -4.100 -7.327 -4.728 1.00 0.00 C ATOM 819 C PHE A 58 -3.713 -6.737 -3.375 1.00 0.00 C ATOM 820 O PHE A 58 -3.126 -7.416 -2.533 1.00 0.00 O ATOM 821 CB PHE A 58 -5.147 -8.426 -4.537 1.00 0.00 C ATOM 822 CG PHE A 58 -5.668 -8.989 -5.829 1.00 0.00 C ATOM 823 CD1 PHE A 58 -6.606 -8.293 -6.575 1.00 0.00 C ATOM 824 CD2 PHE A 58 -5.219 -10.213 -6.298 1.00 0.00 C ATOM 825 CE1 PHE A 58 -7.087 -8.809 -7.763 1.00 0.00 C ATOM 826 CE2 PHE A 58 -5.697 -10.734 -7.486 1.00 0.00 C ATOM 827 CZ PHE A 58 -6.631 -10.030 -8.220 1.00 0.00 C ATOM 0 H PHE A 58 -2.526 -8.689 -4.984 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.524 -6.533 -5.343 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.712 -9.233 -3.948 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.982 -8.026 -3.962 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.965 -7.337 -6.224 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -4.487 -10.767 -5.729 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.819 -8.258 -8.334 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.340 -11.690 -7.839 1.00 0.00 H new ATOM 0 HZ PHE A 58 -7.004 -10.433 -9.150 1.00 0.00 H new ATOM 837 N CYS A 59 -4.047 -5.466 -3.174 1.00 0.00 N ATOM 838 CA CYS A 59 -3.736 -4.782 -1.925 1.00 0.00 C ATOM 839 C CYS A 59 -4.159 -5.622 -0.724 1.00 0.00 C ATOM 840 O CYS A 59 -5.069 -6.448 -0.802 1.00 0.00 O ATOM 841 CB CYS A 59 -4.430 -3.419 -1.879 1.00 0.00 C ATOM 842 SG CYS A 59 -6.207 -3.503 -1.485 1.00 0.00 S ATOM 0 H CYS A 59 -4.533 -4.889 -3.861 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.657 -4.634 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.933 -2.795 -1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.305 -2.927 -2.844 1.00 0.00 H new ATOM 847 N PRO A 60 -3.485 -5.407 0.415 1.00 0.00 N ATOM 848 CA PRO A 60 -3.774 -6.134 1.655 1.00 0.00 C ATOM 849 C PRO A 60 -5.117 -5.737 2.260 1.00 0.00 C ATOM 850 O PRO A 60 -5.480 -6.196 3.343 1.00 0.00 O ATOM 851 CB PRO A 60 -2.628 -5.723 2.583 1.00 0.00 C ATOM 852 CG PRO A 60 -2.183 -4.397 2.070 1.00 0.00 C ATOM 853 CD PRO A 60 -2.389 -4.438 0.581 1.00 0.00 C ATOM 0 HA PRO A 60 -3.843 -7.209 1.490 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -2.962 -5.655 3.618 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.817 -6.450 2.557 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.760 -3.590 2.522 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.136 -4.215 2.314 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.656 -3.458 0.185 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.487 -4.758 0.059 1.00 0.00 H new ATOM 861 N ARG A 61 -5.850 -4.883 1.554 1.00 0.00 N ATOM 862 CA ARG A 61 -7.152 -4.425 2.022 1.00 0.00 C ATOM 863 C ARG A 61 -8.278 -5.122 1.264 1.00 0.00 C ATOM 864 O ARG A 61 -9.414 -5.184 1.737 1.00 0.00 O ATOM 865 CB ARG A 61 -7.273 -2.909 1.855 1.00 0.00 C ATOM 866 CG ARG A 61 -6.483 -2.118 2.885 1.00 0.00 C ATOM 867 CD ARG A 61 -6.597 -0.620 2.645 1.00 0.00 C ATOM 868 NE ARG A 61 -7.757 -0.045 3.321 1.00 0.00 N ATOM 869 CZ ARG A 61 -8.976 -0.019 2.796 1.00 0.00 C ATOM 870 NH1 ARG A 61 -9.195 -0.535 1.594 1.00 0.00 N ATOM 871 NH2 ARG A 61 -9.981 0.522 3.473 1.00 0.00 N ATOM 0 H ARG A 61 -5.564 -4.494 0.655 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.239 -4.676 3.079 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.931 -2.633 0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.324 -2.627 1.921 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.846 -2.356 3.885 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.435 -2.415 2.848 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.691 -0.126 2.996 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.669 -0.429 1.574 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.623 0.359 4.248 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.426 -0.953 1.071 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.133 -0.514 1.193 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.817 0.919 4.398 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.917 0.541 3.068 1.00 0.00 H new ATOM 885 N CYS A 62 -7.957 -5.645 0.086 1.00 0.00 N ATOM 886 CA CYS A 62 -8.940 -6.336 -0.739 1.00 0.00 C ATOM 887 C CYS A 62 -8.835 -7.848 -0.558 1.00 0.00 C ATOM 888 O CYS A 62 -9.843 -8.537 -0.406 1.00 0.00 O ATOM 889 CB CYS A 62 -8.747 -5.973 -2.212 1.00 0.00 C ATOM 890 SG CYS A 62 -9.120 -4.234 -2.604 1.00 0.00 S ATOM 0 H CYS A 62 -7.022 -5.603 -0.319 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.933 -6.017 -0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.716 -6.185 -2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.383 -6.616 -2.820 1.00 0.00 H new ATOM 895 N SER A 63 -7.606 -8.356 -0.575 1.00 0.00 N ATOM 896 CA SER A 63 -7.369 -9.786 -0.417 1.00 0.00 C ATOM 897 C SER A 63 -7.789 -10.256 0.972 1.00 0.00 C ATOM 898 O SER A 63 -7.900 -11.455 1.225 1.00 0.00 O ATOM 899 CB SER A 63 -5.891 -10.108 -0.652 1.00 0.00 C ATOM 900 OG SER A 63 -5.644 -11.496 -0.516 1.00 0.00 O ATOM 0 H SER A 63 -6.760 -7.799 -0.696 1.00 0.00 H new ATOM 0 HA SER A 63 -7.971 -10.313 -1.157 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.598 -9.779 -1.649 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.277 -9.555 0.059 1.00 0.00 H new ATOM 0 HG SER A 63 -6.351 -11.902 0.027 1.00 0.00 H new ATOM 906 N GLN A 64 -8.020 -9.302 1.868 1.00 0.00 N ATOM 907 CA GLN A 64 -8.427 -9.618 3.232 1.00 0.00 C ATOM 908 C GLN A 64 -9.945 -9.573 3.371 1.00 0.00 C ATOM 909 O GLN A 64 -10.475 -8.939 4.283 1.00 0.00 O ATOM 910 CB GLN A 64 -7.784 -8.641 4.218 1.00 0.00 C ATOM 911 CG GLN A 64 -7.871 -9.093 5.667 1.00 0.00 C ATOM 912 CD GLN A 64 -7.309 -8.068 6.633 1.00 0.00 C ATOM 913 OE1 GLN A 64 -7.630 -6.882 6.553 1.00 0.00 O ATOM 914 NE2 GLN A 64 -6.467 -8.521 7.553 1.00 0.00 N ATOM 0 H GLN A 64 -7.932 -8.304 1.674 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.089 -10.629 3.460 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.736 -8.505 3.951 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.267 -7.669 4.120 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -8.912 -9.292 5.920 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.330 -10.032 5.784 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -6.229 -9.512 7.582 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -6.058 -7.878 8.231 1.00 0.00 H new ATOM 923 N GLU A 65 -10.638 -10.250 2.461 1.00 0.00 N ATOM 924 CA GLU A 65 -12.096 -10.285 2.482 1.00 0.00 C ATOM 925 C GLU A 65 -12.603 -11.040 3.708 1.00 0.00 C ATOM 926 O GLU A 65 -13.467 -10.553 4.437 1.00 0.00 O ATOM 927 CB GLU A 65 -12.631 -10.941 1.208 1.00 0.00 C ATOM 928 CG GLU A 65 -12.866 -9.960 0.071 1.00 0.00 C ATOM 929 CD GLU A 65 -13.661 -8.743 0.506 1.00 0.00 C ATOM 930 OE1 GLU A 65 -14.636 -8.913 1.268 1.00 0.00 O ATOM 931 OE2 GLU A 65 -13.308 -7.622 0.085 1.00 0.00 O ATOM 0 H GLU A 65 -10.214 -10.781 1.701 1.00 0.00 H new ATOM 0 HA GLU A 65 -12.459 -9.258 2.532 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -11.926 -11.704 0.879 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -13.567 -11.450 1.437 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -11.905 -9.637 -0.330 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -13.395 -10.466 -0.737 1.00 0.00 H new ATOM 938 N SER A 66 -12.061 -12.234 3.927 1.00 0.00 N ATOM 939 CA SER A 66 -12.461 -13.059 5.060 1.00 0.00 C ATOM 940 C SER A 66 -12.025 -12.423 6.376 1.00 0.00 C ATOM 941 O SER A 66 -12.800 -12.344 7.328 1.00 0.00 O ATOM 942 CB SER A 66 -11.860 -14.461 4.935 1.00 0.00 C ATOM 943 OG SER A 66 -12.263 -15.286 6.014 1.00 0.00 O ATOM 0 H SER A 66 -11.343 -12.651 3.334 1.00 0.00 H new ATOM 0 HA SER A 66 -13.548 -13.135 5.056 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.172 -14.911 3.993 1.00 0.00 H new ATOM 0 HB3 SER A 66 -10.772 -14.393 4.911 1.00 0.00 H new ATOM 0 HG SER A 66 -11.867 -16.177 5.910 1.00 0.00 H new ATOM 949 N GLY A 67 -10.775 -11.969 6.422 1.00 0.00 N ATOM 950 CA GLY A 67 -10.256 -11.345 7.625 1.00 0.00 C ATOM 951 C GLY A 67 -10.365 -12.247 8.839 1.00 0.00 C ATOM 952 O GLY A 67 -10.020 -13.428 8.795 1.00 0.00 O ATOM 0 H GLY A 67 -10.113 -12.023 5.648 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.211 -11.075 7.469 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.799 -10.419 7.814 1.00 0.00 H new ATOM 956 N PRO A 68 -10.855 -11.687 9.955 1.00 0.00 N ATOM 957 CA PRO A 68 -11.018 -12.430 11.208 1.00 0.00 C ATOM 958 C PRO A 68 -12.131 -13.469 11.124 1.00 0.00 C ATOM 959 O PRO A 68 -13.295 -13.130 10.909 1.00 0.00 O ATOM 960 CB PRO A 68 -11.378 -11.341 12.222 1.00 0.00 C ATOM 961 CG PRO A 68 -11.990 -10.253 11.408 1.00 0.00 C ATOM 962 CD PRO A 68 -11.287 -10.284 10.080 1.00 0.00 C ATOM 0 HA PRO A 68 -10.122 -12.993 11.468 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -12.075 -11.714 12.973 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -10.495 -10.988 12.754 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -13.061 -10.412 11.286 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -11.865 -9.285 11.893 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -11.952 -9.994 9.266 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -10.439 -9.599 10.058 1.00 0.00 H new ATOM 970 N SER A 69 -11.766 -14.736 11.296 1.00 0.00 N ATOM 971 CA SER A 69 -12.734 -15.825 11.237 1.00 0.00 C ATOM 972 C SER A 69 -13.757 -15.705 12.363 1.00 0.00 C ATOM 973 O SER A 69 -14.952 -15.544 12.116 1.00 0.00 O ATOM 974 CB SER A 69 -12.020 -17.175 11.323 1.00 0.00 C ATOM 975 OG SER A 69 -12.945 -18.246 11.263 1.00 0.00 O ATOM 0 H SER A 69 -10.807 -15.033 11.477 1.00 0.00 H new ATOM 0 HA SER A 69 -13.259 -15.760 10.284 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.303 -17.263 10.507 1.00 0.00 H new ATOM 0 HB3 SER A 69 -11.453 -17.232 12.252 1.00 0.00 H new ATOM 0 HG SER A 69 -12.463 -19.098 11.318 1.00 0.00 H new ATOM 981 N SER A 70 -13.278 -15.784 13.600 1.00 0.00 N ATOM 982 CA SER A 70 -14.150 -15.688 14.765 1.00 0.00 C ATOM 983 C SER A 70 -14.306 -14.237 15.209 1.00 0.00 C ATOM 984 O SER A 70 -15.413 -13.702 15.241 1.00 0.00 O ATOM 985 CB SER A 70 -13.592 -16.528 15.916 1.00 0.00 C ATOM 986 OG SER A 70 -13.506 -17.896 15.554 1.00 0.00 O ATOM 0 H SER A 70 -12.291 -15.914 13.822 1.00 0.00 H new ATOM 0 HA SER A 70 -15.131 -16.072 14.486 1.00 0.00 H new ATOM 0 HB2 SER A 70 -12.605 -16.159 16.194 1.00 0.00 H new ATOM 0 HB3 SER A 70 -14.231 -16.420 16.792 1.00 0.00 H new ATOM 0 HG SER A 70 -13.145 -18.411 16.305 1.00 0.00 H new ATOM 992 N GLY A 71 -13.187 -13.605 15.551 1.00 0.00 N ATOM 993 CA GLY A 71 -13.220 -12.222 15.988 1.00 0.00 C ATOM 994 C GLY A 71 -11.867 -11.732 16.465 1.00 0.00 C ATOM 995 O GLY A 71 -11.817 -10.848 17.319 1.00 0.00 O ATOM 0 H GLY A 71 -12.258 -14.027 15.533 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -13.562 -11.593 15.166 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -13.946 -12.116 16.794 1.00 0.00 H new TER 999 GLY A 71 HETATM 1000 ZN ZN A 201 2.209 4.485 3.400 1.00 0.00 ZN HETATM 1001 ZN ZN A 401 -7.320 -3.039 -3.476 1.00 0.00 ZN