USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=19 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+ 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 45:sc= 0.839 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.159 K(o=-0.16,f=-0.71) USER MOD Single : A 17 THR OG1 : rot 40:sc= 0.0108 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.501 F(o=-1.5,f=-0.5) USER MOD Single : A 23 GLN : amide:sc= -0.425 K(o=-0.43,f=-2.1) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 170:sc= -0.433 (180deg=-0.578) USER MOD Single : A 34 ASN : amide:sc= -0.266 K(o=-0.27,f=-1.8) 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+ 164:sc= -0.0303 (180deg=-0.259) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 GLN :FLIP amide:sc= -0.22 F(o=-0.86,f=-0.22) 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 3.895 9.715 -18.152 1.00 0.00 N ATOM 2 CA GLY A 1 3.854 10.800 -17.188 1.00 0.00 C ATOM 3 C GLY A 1 3.961 10.309 -15.758 1.00 0.00 C ATOM 4 O GLY A 1 5.047 9.965 -15.292 1.00 0.00 O ATOM 0 H1 GLY A 1 3.818 10.102 -19.114 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.793 9.200 -18.057 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.103 9.065 -17.977 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.669 11.495 -17.392 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.924 11.355 -17.310 1.00 0.00 H new ATOM 8 N SER A 2 2.831 10.278 -15.059 1.00 0.00 N ATOM 9 CA SER A 2 2.803 9.831 -13.671 1.00 0.00 C ATOM 10 C SER A 2 3.827 10.592 -12.835 1.00 0.00 C ATOM 11 O SER A 2 4.518 10.010 -11.999 1.00 0.00 O ATOM 12 CB SER A 2 3.078 8.328 -13.592 1.00 0.00 C ATOM 13 OG SER A 2 2.094 7.591 -14.296 1.00 0.00 O ATOM 0 H SER A 2 1.923 10.557 -15.431 1.00 0.00 H new ATOM 0 HA SER A 2 1.810 10.033 -13.269 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.063 8.113 -14.006 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.095 8.013 -12.549 1.00 0.00 H new ATOM 0 HG SER A 2 2.294 6.634 -14.231 1.00 0.00 H new ATOM 19 N SER A 3 3.918 11.897 -13.067 1.00 0.00 N ATOM 20 CA SER A 3 4.860 12.739 -12.338 1.00 0.00 C ATOM 21 C SER A 3 4.134 13.611 -11.319 1.00 0.00 C ATOM 22 O SER A 3 2.906 13.601 -11.239 1.00 0.00 O ATOM 23 CB SER A 3 5.648 13.619 -13.310 1.00 0.00 C ATOM 24 OG SER A 3 6.576 12.851 -14.057 1.00 0.00 O ATOM 0 H SER A 3 3.351 12.395 -13.754 1.00 0.00 H new ATOM 0 HA SER A 3 5.553 12.088 -11.805 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.960 14.124 -13.988 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.176 14.395 -12.756 1.00 0.00 H new ATOM 0 HG SER A 3 7.065 13.437 -14.672 1.00 0.00 H new ATOM 30 N GLY A 4 4.902 14.367 -10.541 1.00 0.00 N ATOM 31 CA GLY A 4 4.316 15.235 -9.537 1.00 0.00 C ATOM 32 C GLY A 4 4.543 16.704 -9.835 1.00 0.00 C ATOM 33 O GLY A 4 5.574 17.078 -10.393 1.00 0.00 O ATOM 0 H GLY A 4 5.921 14.394 -10.588 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.245 15.042 -9.475 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.740 14.996 -8.562 1.00 0.00 H new ATOM 37 N SER A 5 3.576 17.538 -9.465 1.00 0.00 N ATOM 38 CA SER A 5 3.673 18.974 -9.702 1.00 0.00 C ATOM 39 C SER A 5 4.647 19.621 -8.722 1.00 0.00 C ATOM 40 O SER A 5 4.240 20.176 -7.701 1.00 0.00 O ATOM 41 CB SER A 5 2.296 19.627 -9.576 1.00 0.00 C ATOM 42 OG SER A 5 1.755 19.431 -8.281 1.00 0.00 O ATOM 0 H SER A 5 2.717 17.244 -9.000 1.00 0.00 H new ATOM 0 HA SER A 5 4.048 19.126 -10.714 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.376 20.694 -9.782 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.622 19.208 -10.323 1.00 0.00 H new ATOM 0 HG SER A 5 2.445 19.607 -7.608 1.00 0.00 H new ATOM 48 N SER A 6 5.935 19.546 -9.040 1.00 0.00 N ATOM 49 CA SER A 6 6.969 20.121 -8.187 1.00 0.00 C ATOM 50 C SER A 6 6.586 20.003 -6.715 1.00 0.00 C ATOM 51 O SER A 6 6.745 20.947 -5.943 1.00 0.00 O ATOM 52 CB SER A 6 7.200 21.589 -8.550 1.00 0.00 C ATOM 53 OG SER A 6 7.684 21.717 -9.875 1.00 0.00 O ATOM 0 H SER A 6 6.288 19.092 -9.883 1.00 0.00 H new ATOM 0 HA SER A 6 7.892 19.564 -8.350 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.268 22.144 -8.445 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.914 22.031 -7.855 1.00 0.00 H new ATOM 0 HG SER A 6 7.822 22.665 -10.083 1.00 0.00 H new ATOM 59 N GLY A 7 6.078 18.834 -6.334 1.00 0.00 N ATOM 60 CA GLY A 7 5.680 18.613 -4.956 1.00 0.00 C ATOM 61 C GLY A 7 6.866 18.400 -4.037 1.00 0.00 C ATOM 62 O GLY A 7 7.047 17.313 -3.487 1.00 0.00 O ATOM 0 H GLY A 7 5.935 18.037 -6.955 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.102 19.469 -4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.024 17.744 -4.905 1.00 0.00 H new ATOM 66 N ASP A 8 7.676 19.439 -3.869 1.00 0.00 N ATOM 67 CA ASP A 8 8.852 19.362 -3.010 1.00 0.00 C ATOM 68 C ASP A 8 8.577 20.003 -1.654 1.00 0.00 C ATOM 69 O ASP A 8 9.227 20.976 -1.273 1.00 0.00 O ATOM 70 CB ASP A 8 10.045 20.046 -3.679 1.00 0.00 C ATOM 71 CG ASP A 8 9.786 21.512 -3.966 1.00 0.00 C ATOM 72 OD1 ASP A 8 8.625 21.862 -4.261 1.00 0.00 O ATOM 73 OD2 ASP A 8 10.745 22.309 -3.895 1.00 0.00 O ATOM 0 H ASP A 8 7.540 20.345 -4.317 1.00 0.00 H new ATOM 0 HA ASP A 8 9.088 18.310 -2.853 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.920 19.954 -3.036 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.279 19.532 -4.611 1.00 0.00 H new ATOM 78 N MET A 9 7.608 19.452 -0.930 1.00 0.00 N ATOM 79 CA MET A 9 7.248 19.971 0.385 1.00 0.00 C ATOM 80 C MET A 9 6.718 18.857 1.282 1.00 0.00 C ATOM 81 O MET A 9 6.320 17.789 0.817 1.00 0.00 O ATOM 82 CB MET A 9 6.198 21.076 0.250 1.00 0.00 C ATOM 83 CG MET A 9 6.795 22.467 0.114 1.00 0.00 C ATOM 84 SD MET A 9 5.602 23.678 -0.488 1.00 0.00 S ATOM 85 CE MET A 9 6.544 24.460 -1.795 1.00 0.00 C ATOM 0 H MET A 9 7.058 18.647 -1.231 1.00 0.00 H new ATOM 0 HA MET A 9 8.146 20.386 0.843 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.575 20.870 -0.621 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.544 21.054 1.122 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.178 22.790 1.082 1.00 0.00 H new ATOM 0 HG3 MET A 9 7.644 22.429 -0.568 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.939 25.235 -2.266 1.00 0.00 H new ATOM 0 HE2 MET A 9 7.445 24.907 -1.376 1.00 0.00 H new ATOM 0 HE3 MET A 9 6.821 23.714 -2.540 1.00 0.00 H new ATOM 95 N PRO A 10 6.713 19.110 2.600 1.00 0.00 N ATOM 96 CA PRO A 10 6.234 18.140 3.590 1.00 0.00 C ATOM 97 C PRO A 10 4.724 17.940 3.522 1.00 0.00 C ATOM 98 O PRO A 10 4.025 18.653 2.802 1.00 0.00 O ATOM 99 CB PRO A 10 6.630 18.773 4.926 1.00 0.00 C ATOM 100 CG PRO A 10 6.702 20.234 4.647 1.00 0.00 C ATOM 101 CD PRO A 10 7.172 20.362 3.224 1.00 0.00 C ATOM 0 HA PRO A 10 6.659 17.149 3.429 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.895 18.554 5.701 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.588 18.389 5.277 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.728 20.705 4.780 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.391 20.728 5.331 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.741 21.236 2.736 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.255 20.466 3.166 1.00 0.00 H new ATOM 109 N VAL A 11 4.226 16.966 4.277 1.00 0.00 N ATOM 110 CA VAL A 11 2.798 16.673 4.304 1.00 0.00 C ATOM 111 C VAL A 11 1.973 17.945 4.140 1.00 0.00 C ATOM 112 O VAL A 11 2.366 19.016 4.603 1.00 0.00 O ATOM 113 CB VAL A 11 2.393 15.977 5.617 1.00 0.00 C ATOM 114 CG1 VAL A 11 3.154 14.672 5.787 1.00 0.00 C ATOM 115 CG2 VAL A 11 2.628 16.900 6.804 1.00 0.00 C ATOM 0 H VAL A 11 4.791 16.366 4.878 1.00 0.00 H new ATOM 0 HA VAL A 11 2.596 16.002 3.469 1.00 0.00 H new ATOM 0 HB VAL A 11 1.329 15.745 5.571 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.854 14.195 6.720 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.930 14.008 4.952 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.225 14.876 5.811 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.336 16.392 7.723 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.684 17.165 6.855 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.032 17.805 6.685 1.00 0.00 H new ATOM 125 N ASP A 12 0.828 17.819 3.478 1.00 0.00 N ATOM 126 CA ASP A 12 -0.054 18.958 3.254 1.00 0.00 C ATOM 127 C ASP A 12 -1.367 18.512 2.618 1.00 0.00 C ATOM 128 O ASP A 12 -1.429 17.512 1.901 1.00 0.00 O ATOM 129 CB ASP A 12 0.633 19.994 2.363 1.00 0.00 C ATOM 130 CG ASP A 12 1.408 21.023 3.162 1.00 0.00 C ATOM 131 OD1 ASP A 12 0.852 21.549 4.149 1.00 0.00 O ATOM 132 OD2 ASP A 12 2.571 21.302 2.801 1.00 0.00 O ATOM 0 H ASP A 12 0.489 16.940 3.087 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.275 19.411 4.221 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.310 19.486 1.676 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.117 20.500 1.755 1.00 0.00 H new ATOM 137 N PRO A 13 -2.442 19.268 2.885 1.00 0.00 N ATOM 138 CA PRO A 13 -3.773 18.969 2.349 1.00 0.00 C ATOM 139 C PRO A 13 -3.859 19.206 0.845 1.00 0.00 C ATOM 140 O PRO A 13 -4.921 19.054 0.243 1.00 0.00 O ATOM 141 CB PRO A 13 -4.684 19.946 3.098 1.00 0.00 C ATOM 142 CG PRO A 13 -3.794 21.077 3.479 1.00 0.00 C ATOM 143 CD PRO A 13 -2.440 20.473 3.732 1.00 0.00 C ATOM 0 HA PRO A 13 -4.043 17.922 2.487 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.506 20.284 2.467 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.128 19.479 3.977 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.747 21.821 2.684 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.167 21.584 4.369 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.637 21.157 3.457 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.301 20.225 4.784 1.00 0.00 H new ATOM 151 N ASN A 14 -2.734 19.580 0.245 1.00 0.00 N ATOM 152 CA ASN A 14 -2.683 19.838 -1.190 1.00 0.00 C ATOM 153 C ASN A 14 -2.598 18.533 -1.975 1.00 0.00 C ATOM 154 O ASN A 14 -3.495 18.206 -2.752 1.00 0.00 O ATOM 155 CB ASN A 14 -1.484 20.727 -1.527 1.00 0.00 C ATOM 156 CG ASN A 14 -1.295 21.847 -0.522 1.00 0.00 C ATOM 157 OD1 ASN A 14 -2.254 22.313 0.093 1.00 0.00 O ATOM 158 ND2 ASN A 14 -0.053 22.286 -0.352 1.00 0.00 N ATOM 0 H ASN A 14 -1.846 19.711 0.729 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.601 20.353 -1.474 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.581 20.117 -1.562 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.619 21.153 -2.521 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.136 23.039 0.310 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.712 21.870 -0.883 1.00 0.00 H new ATOM 165 N GLU A 15 -1.515 17.791 -1.765 1.00 0.00 N ATOM 166 CA GLU A 15 -1.314 16.522 -2.454 1.00 0.00 C ATOM 167 C GLU A 15 -2.275 15.459 -1.928 1.00 0.00 C ATOM 168 O GLU A 15 -2.517 15.345 -0.726 1.00 0.00 O ATOM 169 CB GLU A 15 0.131 16.047 -2.284 1.00 0.00 C ATOM 170 CG GLU A 15 1.099 16.680 -3.269 1.00 0.00 C ATOM 171 CD GLU A 15 2.469 16.029 -3.241 1.00 0.00 C ATOM 172 OE1 GLU A 15 3.301 16.437 -2.404 1.00 0.00 O ATOM 173 OE2 GLU A 15 2.708 15.113 -4.055 1.00 0.00 O ATOM 0 H GLU A 15 -0.764 18.047 -1.124 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.516 16.678 -3.514 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.461 16.270 -1.269 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.165 14.964 -2.400 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.687 16.607 -4.275 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.200 17.741 -3.042 1.00 0.00 H new ATOM 180 N PRO A 16 -2.837 14.663 -2.849 1.00 0.00 N ATOM 181 CA PRO A 16 -3.781 13.595 -2.502 1.00 0.00 C ATOM 182 C PRO A 16 -3.106 12.439 -1.772 1.00 0.00 C ATOM 183 O PRO A 16 -1.980 12.058 -2.096 1.00 0.00 O ATOM 184 CB PRO A 16 -4.308 13.133 -3.863 1.00 0.00 C ATOM 185 CG PRO A 16 -3.229 13.485 -4.827 1.00 0.00 C ATOM 186 CD PRO A 16 -2.594 14.742 -4.299 1.00 0.00 C ATOM 0 HA PRO A 16 -4.560 13.943 -1.823 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.508 12.062 -3.867 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.243 13.633 -4.116 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.497 12.681 -4.904 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.635 13.643 -5.826 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.529 14.780 -4.527 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.045 15.634 -4.734 1.00 0.00 H new ATOM 194 N THR A 17 -3.800 11.884 -0.784 1.00 0.00 N ATOM 195 CA THR A 17 -3.268 10.771 -0.007 1.00 0.00 C ATOM 196 C THR A 17 -3.998 9.474 -0.334 1.00 0.00 C ATOM 197 O THR A 17 -5.226 9.410 -0.277 1.00 0.00 O ATOM 198 CB THR A 17 -3.374 11.041 1.506 1.00 0.00 C ATOM 199 OG1 THR A 17 -4.655 11.601 1.814 1.00 0.00 O ATOM 200 CG2 THR A 17 -2.276 11.988 1.965 1.00 0.00 C ATOM 0 H THR A 17 -4.732 12.187 -0.503 1.00 0.00 H new ATOM 0 HA THR A 17 -2.217 10.670 -0.277 1.00 0.00 H new ATOM 0 HB THR A 17 -3.256 10.093 2.032 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.344 11.158 1.276 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.371 12.164 3.037 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.302 11.545 1.755 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.366 12.935 1.433 1.00 0.00 H new ATOM 208 N TYR A 18 -3.235 8.441 -0.674 1.00 0.00 N ATOM 209 CA TYR A 18 -3.810 7.144 -1.011 1.00 0.00 C ATOM 210 C TYR A 18 -3.531 6.122 0.087 1.00 0.00 C ATOM 211 O TYR A 18 -4.436 5.713 0.815 1.00 0.00 O ATOM 212 CB TYR A 18 -3.248 6.644 -2.343 1.00 0.00 C ATOM 213 CG TYR A 18 -3.447 7.614 -3.486 1.00 0.00 C ATOM 214 CD1 TYR A 18 -2.599 8.701 -3.655 1.00 0.00 C ATOM 215 CD2 TYR A 18 -4.482 7.442 -4.396 1.00 0.00 C ATOM 216 CE1 TYR A 18 -2.777 9.590 -4.698 1.00 0.00 C ATOM 217 CE2 TYR A 18 -4.667 8.325 -5.442 1.00 0.00 C ATOM 218 CZ TYR A 18 -3.812 9.398 -5.589 1.00 0.00 C ATOM 219 OH TYR A 18 -3.994 10.280 -6.629 1.00 0.00 O ATOM 0 H TYR A 18 -2.217 8.477 -0.724 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.889 7.267 -1.102 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.182 6.446 -2.227 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.723 5.696 -2.595 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.787 8.854 -2.960 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.154 6.604 -4.284 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.109 10.431 -4.815 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.477 8.176 -6.141 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.766 10.000 -7.164 1.00 0.00 H new ATOM 229 N CYS A 19 -2.271 5.715 0.201 1.00 0.00 N ATOM 230 CA CYS A 19 -1.870 4.742 1.210 1.00 0.00 C ATOM 231 C CYS A 19 -2.580 5.007 2.534 1.00 0.00 C ATOM 232 O CYS A 19 -3.081 6.106 2.774 1.00 0.00 O ATOM 233 CB CYS A 19 -0.354 4.783 1.414 1.00 0.00 C ATOM 234 SG CYS A 19 0.228 3.832 2.854 1.00 0.00 S ATOM 0 H CYS A 19 -1.510 6.044 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.156 3.751 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.133 4.399 0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.041 5.821 1.527 1.00 0.00 H new ATOM 239 N LEU A 20 -2.619 3.992 3.391 1.00 0.00 N ATOM 240 CA LEU A 20 -3.267 4.114 4.692 1.00 0.00 C ATOM 241 C LEU A 20 -2.604 5.202 5.531 1.00 0.00 C ATOM 242 O LEU A 20 -3.282 6.016 6.160 1.00 0.00 O ATOM 243 CB LEU A 20 -3.216 2.779 5.437 1.00 0.00 C ATOM 244 CG LEU A 20 -3.743 1.564 4.672 1.00 0.00 C ATOM 245 CD1 LEU A 20 -2.643 0.954 3.817 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.307 0.530 5.636 1.00 0.00 C ATOM 0 H LEU A 20 -2.210 3.076 3.208 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.308 4.392 4.526 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.182 2.584 5.722 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.788 2.878 6.360 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.547 1.894 4.013 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.036 0.091 3.280 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.285 1.694 3.102 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.818 0.639 4.456 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.677 -0.327 5.074 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.523 0.205 6.320 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.125 0.971 6.205 1.00 0.00 H new ATOM 258 N CYS A 21 -1.275 5.213 5.533 1.00 0.00 N ATOM 259 CA CYS A 21 -0.519 6.201 6.292 1.00 0.00 C ATOM 260 C CYS A 21 -0.971 7.617 5.944 1.00 0.00 C ATOM 261 O CYS A 21 -0.642 8.576 6.643 1.00 0.00 O ATOM 262 CB CYS A 21 0.978 6.050 6.018 1.00 0.00 C ATOM 263 SG CYS A 21 1.469 6.478 4.316 1.00 0.00 S ATOM 0 H CYS A 21 -0.699 4.548 5.017 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.706 6.029 7.352 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.530 6.682 6.714 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.272 5.020 6.222 1.00 0.00 H new ATOM 268 N HIS A 22 -1.728 7.740 4.858 1.00 0.00 N ATOM 269 CA HIS A 22 -2.226 9.037 4.416 1.00 0.00 C ATOM 270 C HIS A 22 -1.074 9.959 4.029 1.00 0.00 C ATOM 271 O HIS A 22 -0.958 11.071 4.542 1.00 0.00 O ATOM 272 CB HIS A 22 -3.066 9.687 5.517 1.00 0.00 C ATOM 273 CG HIS A 22 -4.363 8.984 5.774 1.00 0.00 C ATOM 274 ND1 HIS A 22 -4.763 8.215 6.814 1.00 0.00 N flip ATOM 275 CD2 HIS A 22 -5.429 9.029 4.900 1.00 0.00 C flip ATOM 276 CE1 HIS A 22 -6.050 7.815 6.552 1.00 0.00 C flip ATOM 277 NE2 HIS A 22 -6.429 8.319 5.392 1.00 0.00 N flip ATOM 0 H HIS A 22 -2.010 6.957 4.268 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.851 8.877 3.538 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.486 9.710 6.439 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.271 10.722 5.243 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.444 9.561 3.960 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.655 7.189 7.192 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -7.339 8.183 4.951 1.00 0.00 H new ATOM 286 N GLN A 23 -0.225 9.487 3.121 1.00 0.00 N ATOM 287 CA GLN A 23 0.919 10.269 2.667 1.00 0.00 C ATOM 288 C GLN A 23 0.748 10.688 1.211 1.00 0.00 C ATOM 289 O GLN A 23 -0.192 10.264 0.538 1.00 0.00 O ATOM 290 CB GLN A 23 2.210 9.465 2.831 1.00 0.00 C ATOM 291 CG GLN A 23 2.789 9.522 4.235 1.00 0.00 C ATOM 292 CD GLN A 23 3.731 10.693 4.431 1.00 0.00 C ATOM 293 OE1 GLN A 23 3.347 11.731 4.971 1.00 0.00 O ATOM 294 NE2 GLN A 23 4.974 10.533 3.991 1.00 0.00 N ATOM 0 H GLN A 23 -0.308 8.568 2.686 1.00 0.00 H new ATOM 0 HA GLN A 23 0.979 11.168 3.280 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.016 8.425 2.569 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.952 9.838 2.126 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.975 9.591 4.957 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.321 8.594 4.442 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.250 9.656 3.549 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.653 11.287 4.095 1.00 0.00 H new ATOM 303 N VAL A 24 1.663 11.524 0.729 1.00 0.00 N ATOM 304 CA VAL A 24 1.614 12.000 -0.648 1.00 0.00 C ATOM 305 C VAL A 24 2.378 11.066 -1.580 1.00 0.00 C ATOM 306 O VAL A 24 3.251 10.315 -1.145 1.00 0.00 O ATOM 307 CB VAL A 24 2.198 13.420 -0.771 1.00 0.00 C ATOM 308 CG1 VAL A 24 1.532 14.359 0.223 1.00 0.00 C ATOM 309 CG2 VAL A 24 3.705 13.396 -0.568 1.00 0.00 C ATOM 0 H VAL A 24 2.447 11.885 1.272 1.00 0.00 H new ATOM 0 HA VAL A 24 0.564 12.020 -0.939 1.00 0.00 H new ATOM 0 HB VAL A 24 1.996 13.791 -1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.957 15.357 0.122 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.461 14.399 0.024 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.700 13.994 1.236 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.100 14.408 -0.658 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.932 13.005 0.424 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.164 12.758 -1.324 1.00 0.00 H new ATOM 319 N SER A 25 2.043 11.118 -2.865 1.00 0.00 N ATOM 320 CA SER A 25 2.695 10.274 -3.860 1.00 0.00 C ATOM 321 C SER A 25 4.212 10.336 -3.715 1.00 0.00 C ATOM 322 O SER A 25 4.833 11.358 -4.009 1.00 0.00 O ATOM 323 CB SER A 25 2.288 10.704 -5.270 1.00 0.00 C ATOM 324 OG SER A 25 2.771 9.792 -6.241 1.00 0.00 O ATOM 0 H SER A 25 1.324 11.736 -3.242 1.00 0.00 H new ATOM 0 HA SER A 25 2.374 9.246 -3.695 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.202 10.767 -5.335 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.678 11.700 -5.477 1.00 0.00 H new ATOM 0 HG SER A 25 2.496 10.088 -7.134 1.00 0.00 H new ATOM 330 N TYR A 26 4.802 9.237 -3.259 1.00 0.00 N ATOM 331 CA TYR A 26 6.246 9.166 -3.072 1.00 0.00 C ATOM 332 C TYR A 26 6.720 7.716 -3.029 1.00 0.00 C ATOM 333 O TYR A 26 5.929 6.799 -2.810 1.00 0.00 O ATOM 334 CB TYR A 26 6.651 9.885 -1.784 1.00 0.00 C ATOM 335 CG TYR A 26 6.669 8.985 -0.569 1.00 0.00 C ATOM 336 CD1 TYR A 26 7.697 8.070 -0.373 1.00 0.00 C ATOM 337 CD2 TYR A 26 5.659 9.049 0.383 1.00 0.00 C ATOM 338 CE1 TYR A 26 7.717 7.246 0.735 1.00 0.00 C ATOM 339 CE2 TYR A 26 5.673 8.230 1.495 1.00 0.00 C ATOM 340 CZ TYR A 26 6.704 7.330 1.666 1.00 0.00 C ATOM 341 OH TYR A 26 6.720 6.511 2.772 1.00 0.00 O ATOM 0 H TYR A 26 4.302 8.383 -3.012 1.00 0.00 H new ATOM 0 HA TYR A 26 6.721 9.659 -3.920 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.641 10.322 -1.917 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.960 10.709 -1.605 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.493 8.002 -1.099 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.849 9.751 0.251 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.522 6.539 0.871 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.881 8.294 2.227 1.00 0.00 H new ATOM 0 HH TYR A 26 5.935 6.698 3.329 1.00 0.00 H new ATOM 351 N GLY A 27 8.018 7.518 -3.239 1.00 0.00 N ATOM 352 CA GLY A 27 8.576 6.178 -3.220 1.00 0.00 C ATOM 353 C GLY A 27 7.881 5.246 -4.193 1.00 0.00 C ATOM 354 O GLY A 27 6.995 5.665 -4.937 1.00 0.00 O ATOM 0 H GLY A 27 8.693 8.261 -3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.637 6.226 -3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.498 5.770 -2.212 1.00 0.00 H new ATOM 358 N GLU A 28 8.285 3.980 -4.188 1.00 0.00 N ATOM 359 CA GLU A 28 7.695 2.988 -5.079 1.00 0.00 C ATOM 360 C GLU A 28 6.248 2.700 -4.693 1.00 0.00 C ATOM 361 O GLU A 28 5.932 2.521 -3.517 1.00 0.00 O ATOM 362 CB GLU A 28 8.510 1.693 -5.047 1.00 0.00 C ATOM 363 CG GLU A 28 9.918 1.846 -5.597 1.00 0.00 C ATOM 364 CD GLU A 28 10.758 2.816 -4.789 1.00 0.00 C ATOM 365 OE1 GLU A 28 11.408 2.372 -3.819 1.00 0.00 O ATOM 366 OE2 GLU A 28 10.766 4.018 -5.126 1.00 0.00 O ATOM 0 H GLU A 28 9.017 3.617 -3.578 1.00 0.00 H new ATOM 0 HA GLU A 28 7.708 3.393 -6.091 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.568 1.335 -4.019 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.986 0.929 -5.621 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.407 0.872 -5.610 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.865 2.190 -6.630 1.00 0.00 H new ATOM 373 N MET A 29 5.372 2.659 -5.691 1.00 0.00 N ATOM 374 CA MET A 29 3.957 2.393 -5.456 1.00 0.00 C ATOM 375 C MET A 29 3.395 1.459 -6.523 1.00 0.00 C ATOM 376 O MET A 29 4.010 1.256 -7.570 1.00 0.00 O ATOM 377 CB MET A 29 3.166 3.702 -5.440 1.00 0.00 C ATOM 378 CG MET A 29 3.590 4.655 -4.334 1.00 0.00 C ATOM 379 SD MET A 29 2.502 6.086 -4.195 1.00 0.00 S ATOM 380 CE MET A 29 1.011 5.319 -3.565 1.00 0.00 C ATOM 0 H MET A 29 5.616 2.806 -6.670 1.00 0.00 H new ATOM 0 HA MET A 29 3.861 1.907 -4.485 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.284 4.200 -6.402 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.106 3.475 -5.326 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.604 4.120 -3.384 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.608 4.995 -4.523 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.306 6.092 -3.259 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.561 4.704 -4.344 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.258 4.693 -2.707 1.00 0.00 H new ATOM 390 N ILE A 30 2.224 0.893 -6.250 1.00 0.00 N ATOM 391 CA ILE A 30 1.580 -0.019 -7.187 1.00 0.00 C ATOM 392 C ILE A 30 0.086 0.266 -7.292 1.00 0.00 C ATOM 393 O ILE A 30 -0.476 0.999 -6.479 1.00 0.00 O ATOM 394 CB ILE A 30 1.783 -1.488 -6.772 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.793 -1.872 -5.670 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.214 -1.715 -6.308 1.00 0.00 C ATOM 397 CD1 ILE A 30 0.923 -1.028 -4.421 1.00 0.00 C ATOM 0 H ILE A 30 1.702 1.050 -5.388 1.00 0.00 H new ATOM 0 HA ILE A 30 2.048 0.144 -8.158 1.00 0.00 H new ATOM 0 HB ILE A 30 1.597 -2.123 -7.638 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.222 -1.781 -6.057 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.941 -2.920 -5.408 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.341 -2.758 -6.018 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.902 -1.477 -7.120 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.426 -1.072 -5.453 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.191 -1.355 -3.683 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.927 -1.138 -4.010 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.745 0.018 -4.669 1.00 0.00 H new ATOM 409 N GLY A 31 -0.554 -0.322 -8.298 1.00 0.00 N ATOM 410 CA GLY A 31 -1.979 -0.121 -8.490 1.00 0.00 C ATOM 411 C GLY A 31 -2.772 -1.402 -8.327 1.00 0.00 C ATOM 412 O GLY A 31 -2.820 -2.232 -9.236 1.00 0.00 O ATOM 0 H GLY A 31 -0.111 -0.934 -8.984 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.338 0.619 -7.774 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.154 0.287 -9.485 1.00 0.00 H new ATOM 416 N CYS A 32 -3.396 -1.566 -7.165 1.00 0.00 N ATOM 417 CA CYS A 32 -4.190 -2.756 -6.884 1.00 0.00 C ATOM 418 C CYS A 32 -4.893 -3.251 -8.145 1.00 0.00 C ATOM 419 O CYS A 32 -5.442 -2.460 -8.913 1.00 0.00 O ATOM 420 CB CYS A 32 -5.222 -2.460 -5.794 1.00 0.00 C ATOM 421 SG CYS A 32 -6.029 -3.944 -5.112 1.00 0.00 S ATOM 0 H CYS A 32 -3.367 -0.889 -6.403 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.516 -3.538 -6.534 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.733 -1.920 -4.983 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.986 -1.799 -6.202 1.00 0.00 H new ATOM 426 N ASP A 33 -4.873 -4.563 -8.350 1.00 0.00 N ATOM 427 CA ASP A 33 -5.510 -5.164 -9.516 1.00 0.00 C ATOM 428 C ASP A 33 -7.019 -4.944 -9.485 1.00 0.00 C ATOM 429 O ASP A 33 -7.638 -4.678 -10.514 1.00 0.00 O ATOM 430 CB ASP A 33 -5.201 -6.661 -9.577 1.00 0.00 C ATOM 431 CG ASP A 33 -3.866 -6.951 -10.235 1.00 0.00 C ATOM 432 OD1 ASP A 33 -2.824 -6.625 -9.630 1.00 0.00 O ATOM 433 OD2 ASP A 33 -3.864 -7.502 -11.356 1.00 0.00 O ATOM 0 H ASP A 33 -4.423 -5.231 -7.724 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.109 -4.681 -10.407 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.201 -7.070 -8.567 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.992 -7.170 -10.127 1.00 0.00 H new ATOM 438 N ASN A 34 -7.604 -5.059 -8.297 1.00 0.00 N ATOM 439 CA ASN A 34 -9.042 -4.874 -8.133 1.00 0.00 C ATOM 440 C ASN A 34 -9.480 -3.515 -8.669 1.00 0.00 C ATOM 441 O ASN A 34 -9.023 -2.465 -8.217 1.00 0.00 O ATOM 442 CB ASN A 34 -9.427 -5.002 -6.658 1.00 0.00 C ATOM 443 CG ASN A 34 -10.848 -5.500 -6.473 1.00 0.00 C ATOM 444 OD1 ASN A 34 -11.322 -6.352 -7.225 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.535 -4.969 -5.468 1.00 0.00 N ATOM 0 H ASN A 34 -7.106 -5.279 -7.435 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.552 -5.650 -8.704 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.738 -5.686 -6.163 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.318 -4.033 -6.171 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.496 -5.265 -5.294 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.102 -4.265 -4.870 1.00 0.00 H new ATOM 452 N PRO A 35 -10.389 -3.533 -9.655 1.00 0.00 N ATOM 453 CA PRO A 35 -10.911 -2.311 -10.274 1.00 0.00 C ATOM 454 C PRO A 35 -11.809 -1.520 -9.328 1.00 0.00 C ATOM 455 O PRO A 35 -11.963 -0.308 -9.472 1.00 0.00 O ATOM 456 CB PRO A 35 -11.717 -2.832 -11.466 1.00 0.00 C ATOM 457 CG PRO A 35 -12.107 -4.218 -11.082 1.00 0.00 C ATOM 458 CD PRO A 35 -10.977 -4.748 -10.243 1.00 0.00 C ATOM 0 HA PRO A 35 -10.113 -1.622 -10.551 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -12.593 -2.211 -11.653 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -11.122 -2.827 -12.379 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -13.043 -4.219 -10.523 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -12.262 -4.839 -11.965 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -11.334 -5.434 -9.475 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -10.251 -5.294 -10.845 1.00 0.00 H new ATOM 466 N ASP A 36 -12.398 -2.215 -8.361 1.00 0.00 N ATOM 467 CA ASP A 36 -13.280 -1.577 -7.391 1.00 0.00 C ATOM 468 C ASP A 36 -12.477 -0.779 -6.369 1.00 0.00 C ATOM 469 O ASP A 36 -12.874 0.316 -5.970 1.00 0.00 O ATOM 470 CB ASP A 36 -14.134 -2.628 -6.678 1.00 0.00 C ATOM 471 CG ASP A 36 -15.467 -2.073 -6.215 1.00 0.00 C ATOM 472 OD1 ASP A 36 -16.240 -1.596 -7.070 1.00 0.00 O ATOM 473 OD2 ASP A 36 -15.736 -2.116 -4.996 1.00 0.00 O ATOM 0 H ASP A 36 -12.281 -3.219 -8.228 1.00 0.00 H new ATOM 0 HA ASP A 36 -13.935 -0.891 -7.928 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -14.307 -3.468 -7.350 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -13.586 -3.015 -5.819 1.00 0.00 H new ATOM 478 N CYS A 37 -11.345 -1.334 -5.949 1.00 0.00 N ATOM 479 CA CYS A 37 -10.486 -0.675 -4.972 1.00 0.00 C ATOM 480 C CYS A 37 -10.459 0.833 -5.202 1.00 0.00 C ATOM 481 O CYS A 37 -9.963 1.307 -6.225 1.00 0.00 O ATOM 482 CB CYS A 37 -9.066 -1.240 -5.048 1.00 0.00 C ATOM 483 SG CYS A 37 -8.080 -0.977 -3.539 1.00 0.00 S ATOM 0 H CYS A 37 -11.001 -2.239 -6.270 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.893 -0.866 -3.979 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.122 -2.310 -5.251 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.549 -0.782 -5.891 1.00 0.00 H new ATOM 488 N SER A 38 -10.994 1.582 -4.244 1.00 0.00 N ATOM 489 CA SER A 38 -11.034 3.036 -4.342 1.00 0.00 C ATOM 490 C SER A 38 -9.626 3.623 -4.300 1.00 0.00 C ATOM 491 O SER A 38 -9.286 4.505 -5.089 1.00 0.00 O ATOM 492 CB SER A 38 -11.877 3.623 -3.208 1.00 0.00 C ATOM 493 OG SER A 38 -13.255 3.365 -3.411 1.00 0.00 O ATOM 0 H SER A 38 -11.406 1.206 -3.390 1.00 0.00 H new ATOM 0 HA SER A 38 -11.490 3.298 -5.297 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.560 3.196 -2.257 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.710 4.698 -3.146 1.00 0.00 H new ATOM 0 HG SER A 38 -13.772 3.749 -2.672 1.00 0.00 H new ATOM 499 N ILE A 39 -8.812 3.126 -3.375 1.00 0.00 N ATOM 500 CA ILE A 39 -7.441 3.599 -3.230 1.00 0.00 C ATOM 501 C ILE A 39 -6.570 3.122 -4.387 1.00 0.00 C ATOM 502 O ILE A 39 -6.029 3.928 -5.143 1.00 0.00 O ATOM 503 CB ILE A 39 -6.819 3.125 -1.904 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.598 3.697 -0.717 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.355 3.532 -1.830 1.00 0.00 C ATOM 506 CD1 ILE A 39 -7.392 2.926 0.568 1.00 0.00 C ATOM 0 H ILE A 39 -9.078 2.396 -2.715 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.481 4.688 -3.234 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.876 2.037 -1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.298 4.733 -0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.661 3.705 -0.960 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.929 3.190 -0.887 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.810 3.081 -2.659 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.276 4.617 -1.891 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.974 3.387 1.366 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.718 1.895 0.430 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.335 2.939 0.835 1.00 0.00 H new ATOM 518 N GLU A 40 -6.441 1.805 -4.519 1.00 0.00 N ATOM 519 CA GLU A 40 -5.636 1.220 -5.585 1.00 0.00 C ATOM 520 C GLU A 40 -4.282 1.917 -5.689 1.00 0.00 C ATOM 521 O GLU A 40 -3.820 2.238 -6.784 1.00 0.00 O ATOM 522 CB GLU A 40 -6.374 1.314 -6.922 1.00 0.00 C ATOM 523 CG GLU A 40 -5.743 0.482 -8.025 1.00 0.00 C ATOM 524 CD GLU A 40 -6.490 0.593 -9.340 1.00 0.00 C ATOM 525 OE1 GLU A 40 -7.132 1.640 -9.570 1.00 0.00 O ATOM 526 OE2 GLU A 40 -6.433 -0.365 -10.139 1.00 0.00 O ATOM 0 H GLU A 40 -6.883 1.124 -3.902 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.468 0.170 -5.344 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.406 0.993 -6.781 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.405 2.357 -7.238 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.711 0.801 -8.170 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.714 -0.563 -7.715 1.00 0.00 H new ATOM 533 N TRP A 41 -3.653 2.148 -4.543 1.00 0.00 N ATOM 534 CA TRP A 41 -2.352 2.808 -4.504 1.00 0.00 C ATOM 535 C TRP A 41 -1.739 2.720 -3.111 1.00 0.00 C ATOM 536 O TRP A 41 -2.294 3.243 -2.144 1.00 0.00 O ATOM 537 CB TRP A 41 -2.488 4.272 -4.925 1.00 0.00 C ATOM 538 CG TRP A 41 -2.546 4.460 -6.411 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.651 4.758 -7.156 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.453 4.361 -7.330 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.311 4.850 -8.484 1.00 0.00 N ATOM 542 CE2 TRP A 41 -1.968 4.612 -8.617 1.00 0.00 C ATOM 543 CE3 TRP A 41 -0.090 4.087 -7.192 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -1.167 4.595 -9.756 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.704 4.070 -8.323 1.00 0.00 C ATOM 546 CH2 TRP A 41 0.164 4.324 -9.591 1.00 0.00 C ATOM 0 H TRP A 41 -4.022 1.889 -3.628 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.691 2.297 -5.204 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.390 4.689 -4.478 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.645 4.837 -4.527 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.646 4.900 -6.760 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.954 5.061 -9.247 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.336 3.892 -6.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.581 4.789 -10.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.759 3.857 -8.228 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.811 4.305 -10.455 1.00 0.00 H new ATOM 557 N PHE A 42 -0.591 2.058 -3.015 1.00 0.00 N ATOM 558 CA PHE A 42 0.097 1.902 -1.739 1.00 0.00 C ATOM 559 C PHE A 42 1.610 1.969 -1.926 1.00 0.00 C ATOM 560 O PHE A 42 2.123 1.732 -3.020 1.00 0.00 O ATOM 561 CB PHE A 42 -0.289 0.573 -1.086 1.00 0.00 C ATOM 562 CG PHE A 42 -1.772 0.384 -0.945 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.549 0.050 -2.042 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.390 0.540 0.286 1.00 0.00 C ATOM 565 CE1 PHE A 42 -3.914 -0.126 -1.916 1.00 0.00 C ATOM 566 CE2 PHE A 42 -3.755 0.366 0.418 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.518 0.033 -0.684 1.00 0.00 C ATOM 0 H PHE A 42 -0.117 1.621 -3.806 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.208 2.721 -1.087 1.00 0.00 H new ATOM 0 HB2 PHE A 42 0.119 -0.246 -1.678 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.172 0.514 -0.100 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.082 -0.074 -3.008 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.799 0.800 1.151 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.508 -0.387 -2.780 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.225 0.490 1.383 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.585 -0.103 -0.583 1.00 0.00 H new ATOM 577 N HIS A 43 2.319 2.293 -0.849 1.00 0.00 N ATOM 578 CA HIS A 43 3.774 2.391 -0.893 1.00 0.00 C ATOM 579 C HIS A 43 4.419 1.040 -0.598 1.00 0.00 C ATOM 580 O HIS A 43 4.026 0.345 0.339 1.00 0.00 O ATOM 581 CB HIS A 43 4.266 3.435 0.110 1.00 0.00 C ATOM 582 CG HIS A 43 3.642 4.783 -0.073 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.845 5.380 0.882 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.701 5.653 -1.108 1.00 0.00 C ATOM 585 CE1 HIS A 43 2.441 6.558 0.442 1.00 0.00 C ATOM 586 NE2 HIS A 43 2.946 6.748 -0.764 1.00 0.00 N ATOM 0 H HIS A 43 1.910 2.492 0.064 1.00 0.00 H new ATOM 0 HA HIS A 43 4.063 2.699 -1.898 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.059 3.082 1.120 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.348 3.530 0.021 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.241 5.513 -2.033 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.806 7.248 0.977 1.00 0.00 H new ATOM 0 HE2 HIS A 43 2.799 7.573 -1.345 1.00 0.00 H new ATOM 594 N PHE A 44 5.410 0.675 -1.404 1.00 0.00 N ATOM 595 CA PHE A 44 6.108 -0.594 -1.231 1.00 0.00 C ATOM 596 C PHE A 44 6.463 -0.823 0.235 1.00 0.00 C ATOM 597 O PHE A 44 5.898 -1.697 0.892 1.00 0.00 O ATOM 598 CB PHE A 44 7.378 -0.622 -2.085 1.00 0.00 C ATOM 599 CG PHE A 44 7.143 -1.090 -3.493 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.189 -0.477 -4.290 1.00 0.00 C ATOM 601 CD2 PHE A 44 7.875 -2.141 -4.019 1.00 0.00 C ATOM 602 CE1 PHE A 44 5.970 -0.906 -5.585 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.661 -2.574 -5.314 1.00 0.00 C ATOM 604 CZ PHE A 44 6.708 -1.955 -6.099 1.00 0.00 C ATOM 0 H PHE A 44 5.748 1.240 -2.183 1.00 0.00 H new ATOM 0 HA PHE A 44 5.442 -1.394 -1.555 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.811 0.378 -2.110 1.00 0.00 H new ATOM 0 HB3 PHE A 44 8.111 -1.275 -1.611 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.611 0.345 -3.895 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.622 -2.628 -3.410 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.222 -0.422 -6.195 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.238 -3.396 -5.712 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.540 -2.290 -7.112 1.00 0.00 H new ATOM 614 N ALA A 45 7.404 -0.032 0.741 1.00 0.00 N ATOM 615 CA ALA A 45 7.833 -0.147 2.129 1.00 0.00 C ATOM 616 C ALA A 45 6.642 -0.362 3.057 1.00 0.00 C ATOM 617 O ALA A 45 6.648 -1.266 3.892 1.00 0.00 O ATOM 618 CB ALA A 45 8.612 1.092 2.545 1.00 0.00 C ATOM 0 H ALA A 45 7.883 0.695 0.210 1.00 0.00 H new ATOM 0 HA ALA A 45 8.485 -1.017 2.211 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.926 0.992 3.584 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.491 1.200 1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.978 1.972 2.440 1.00 0.00 H new ATOM 624 N CYS A 46 5.621 0.475 2.905 1.00 0.00 N ATOM 625 CA CYS A 46 4.423 0.379 3.730 1.00 0.00 C ATOM 626 C CYS A 46 3.840 -1.030 3.678 1.00 0.00 C ATOM 627 O CYS A 46 3.564 -1.639 4.712 1.00 0.00 O ATOM 628 CB CYS A 46 3.376 1.393 3.265 1.00 0.00 C ATOM 629 SG CYS A 46 3.517 3.025 4.064 1.00 0.00 S ATOM 0 H CYS A 46 5.600 1.228 2.217 1.00 0.00 H new ATOM 0 HA CYS A 46 4.702 0.601 4.760 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.462 1.520 2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.383 0.989 3.460 1.00 0.00 H new ATOM 634 N VAL A 47 3.654 -1.544 2.466 1.00 0.00 N ATOM 635 CA VAL A 47 3.105 -2.882 2.278 1.00 0.00 C ATOM 636 C VAL A 47 4.215 -3.920 2.161 1.00 0.00 C ATOM 637 O VAL A 47 4.088 -4.900 1.427 1.00 0.00 O ATOM 638 CB VAL A 47 2.216 -2.952 1.022 1.00 0.00 C ATOM 639 CG1 VAL A 47 1.041 -1.994 1.145 1.00 0.00 C ATOM 640 CG2 VAL A 47 3.032 -2.652 -0.225 1.00 0.00 C ATOM 0 H VAL A 47 3.876 -1.054 1.599 1.00 0.00 H new ATOM 0 HA VAL A 47 2.498 -3.102 3.156 1.00 0.00 H new ATOM 0 HB VAL A 47 1.820 -3.964 0.934 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.424 -2.057 0.248 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.443 -2.261 2.016 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.412 -0.976 1.259 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.388 -2.706 -1.103 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.459 -1.652 -0.149 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.835 -3.383 -0.319 1.00 0.00 H new ATOM 650 N GLY A 48 5.305 -3.698 2.889 1.00 0.00 N ATOM 651 CA GLY A 48 6.423 -4.624 2.853 1.00 0.00 C ATOM 652 C GLY A 48 6.609 -5.254 1.487 1.00 0.00 C ATOM 653 O GLY A 48 6.344 -6.442 1.302 1.00 0.00 O ATOM 0 H GLY A 48 5.434 -2.894 3.503 1.00 0.00 H new ATOM 0 HA2 GLY A 48 7.335 -4.099 3.135 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.265 -5.408 3.593 1.00 0.00 H new ATOM 657 N LEU A 49 7.065 -4.457 0.527 1.00 0.00 N ATOM 658 CA LEU A 49 7.286 -4.944 -0.830 1.00 0.00 C ATOM 659 C LEU A 49 8.762 -4.859 -1.206 1.00 0.00 C ATOM 660 O LEU A 49 9.239 -3.821 -1.665 1.00 0.00 O ATOM 661 CB LEU A 49 6.448 -4.138 -1.824 1.00 0.00 C ATOM 662 CG LEU A 49 5.079 -4.720 -2.175 1.00 0.00 C ATOM 663 CD1 LEU A 49 4.390 -3.868 -3.230 1.00 0.00 C ATOM 664 CD2 LEU A 49 5.218 -6.158 -2.656 1.00 0.00 C ATOM 0 H LEU A 49 7.289 -3.471 0.663 1.00 0.00 H new ATOM 0 HA LEU A 49 6.980 -5.989 -0.869 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.302 -3.137 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.020 -4.027 -2.745 1.00 0.00 H new ATOM 0 HG LEU A 49 4.463 -4.716 -1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.417 -4.298 -3.467 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.256 -2.855 -2.849 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.003 -3.839 -4.131 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.234 -6.556 -2.901 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.852 -6.186 -3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.668 -6.763 -1.869 1.00 0.00 H new ATOM 676 N THR A 50 9.481 -5.960 -1.011 1.00 0.00 N ATOM 677 CA THR A 50 10.902 -6.011 -1.330 1.00 0.00 C ATOM 678 C THR A 50 11.146 -5.706 -2.803 1.00 0.00 C ATOM 679 O THR A 50 12.134 -5.062 -3.160 1.00 0.00 O ATOM 680 CB THR A 50 11.503 -7.390 -0.996 1.00 0.00 C ATOM 681 OG1 THR A 50 11.171 -7.757 0.348 1.00 0.00 O ATOM 682 CG2 THR A 50 13.015 -7.375 -1.163 1.00 0.00 C ATOM 0 H THR A 50 9.102 -6.829 -0.634 1.00 0.00 H new ATOM 0 HA THR A 50 11.391 -5.252 -0.719 1.00 0.00 H new ATOM 0 HB THR A 50 11.083 -8.122 -1.686 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.555 -8.635 0.552 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.417 -8.359 -0.922 1.00 0.00 H new ATOM 0 HG22 THR A 50 13.265 -7.123 -2.194 1.00 0.00 H new ATOM 0 HG23 THR A 50 13.448 -6.632 -0.493 1.00 0.00 H new ATOM 690 N THR A 51 10.240 -6.172 -3.657 1.00 0.00 N ATOM 691 CA THR A 51 10.357 -5.949 -5.093 1.00 0.00 C ATOM 692 C THR A 51 8.986 -5.904 -5.756 1.00 0.00 C ATOM 693 O THR A 51 7.975 -6.246 -5.141 1.00 0.00 O ATOM 694 CB THR A 51 11.204 -7.047 -5.764 1.00 0.00 C ATOM 695 OG1 THR A 51 10.589 -8.326 -5.573 1.00 0.00 O ATOM 696 CG2 THR A 51 12.614 -7.068 -5.194 1.00 0.00 C ATOM 0 H THR A 51 9.417 -6.706 -3.379 1.00 0.00 H new ATOM 0 HA THR A 51 10.852 -4.987 -5.224 1.00 0.00 H new ATOM 0 HB THR A 51 11.263 -6.828 -6.830 1.00 0.00 H new ATOM 0 HG1 THR A 51 11.133 -9.018 -6.004 1.00 0.00 H new ATOM 0 HG21 THR A 51 13.193 -7.851 -5.683 1.00 0.00 H new ATOM 0 HG22 THR A 51 13.091 -6.103 -5.367 1.00 0.00 H new ATOM 0 HG23 THR A 51 12.571 -7.265 -4.123 1.00 0.00 H new ATOM 704 N LYS A 52 8.956 -5.482 -7.015 1.00 0.00 N ATOM 705 CA LYS A 52 7.708 -5.393 -7.764 1.00 0.00 C ATOM 706 C LYS A 52 7.111 -6.778 -7.991 1.00 0.00 C ATOM 707 O LYS A 52 7.698 -7.634 -8.654 1.00 0.00 O ATOM 708 CB LYS A 52 7.945 -4.702 -9.109 1.00 0.00 C ATOM 709 CG LYS A 52 6.679 -4.146 -9.738 1.00 0.00 C ATOM 710 CD LYS A 52 6.995 -3.198 -10.883 1.00 0.00 C ATOM 711 CE LYS A 52 5.758 -2.435 -11.331 1.00 0.00 C ATOM 712 NZ LYS A 52 5.303 -1.461 -10.301 1.00 0.00 N ATOM 0 H LYS A 52 9.783 -5.196 -7.539 1.00 0.00 H new ATOM 0 HA LYS A 52 7.003 -4.803 -7.179 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.659 -3.890 -8.970 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.401 -5.413 -9.798 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.063 -4.967 -10.104 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.095 -3.622 -8.981 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.766 -2.493 -10.571 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.400 -3.762 -11.723 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.974 -1.907 -12.260 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.954 -3.140 -11.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.644 -0.782 -10.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.822 -1.969 -9.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.125 -0.951 -9.919 1.00 0.00 H new ATOM 726 N PRO A 53 5.914 -7.007 -7.429 1.00 0.00 N ATOM 727 CA PRO A 53 5.210 -8.286 -7.557 1.00 0.00 C ATOM 728 C PRO A 53 4.700 -8.527 -8.974 1.00 0.00 C ATOM 729 O PRO A 53 3.627 -8.053 -9.347 1.00 0.00 O ATOM 730 CB PRO A 53 4.038 -8.145 -6.584 1.00 0.00 C ATOM 731 CG PRO A 53 3.805 -6.677 -6.480 1.00 0.00 C ATOM 732 CD PRO A 53 5.157 -6.033 -6.625 1.00 0.00 C ATOM 0 HA PRO A 53 5.861 -9.133 -7.341 1.00 0.00 H new ATOM 0 HB2 PRO A 53 3.152 -8.661 -6.954 1.00 0.00 H new ATOM 0 HB3 PRO A 53 4.276 -8.578 -5.612 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.123 -6.334 -7.258 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.351 -6.421 -5.523 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.090 -5.066 -7.123 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.626 -5.861 -5.656 1.00 0.00 H new ATOM 740 N ARG A 54 5.476 -9.267 -9.759 1.00 0.00 N ATOM 741 CA ARG A 54 5.103 -9.570 -11.136 1.00 0.00 C ATOM 742 C ARG A 54 3.758 -10.289 -11.188 1.00 0.00 C ATOM 743 O ARG A 54 3.324 -10.888 -10.205 1.00 0.00 O ATOM 744 CB ARG A 54 6.179 -10.430 -11.801 1.00 0.00 C ATOM 745 CG ARG A 54 7.248 -9.621 -12.516 1.00 0.00 C ATOM 746 CD ARG A 54 6.792 -9.198 -13.904 1.00 0.00 C ATOM 747 NE ARG A 54 7.846 -8.504 -14.639 1.00 0.00 N ATOM 748 CZ ARG A 54 8.778 -9.128 -15.351 1.00 0.00 C ATOM 749 NH1 ARG A 54 8.787 -10.452 -15.423 1.00 0.00 N ATOM 750 NH2 ARG A 54 9.705 -8.427 -15.992 1.00 0.00 N ATOM 0 H ARG A 54 6.367 -9.668 -9.465 1.00 0.00 H new ATOM 0 HA ARG A 54 5.014 -8.628 -11.678 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.653 -11.054 -11.043 1.00 0.00 H new ATOM 0 HB3 ARG A 54 5.705 -11.102 -12.516 1.00 0.00 H new ATOM 0 HG2 ARG A 54 7.492 -8.737 -11.927 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.160 -10.212 -12.596 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.477 -10.077 -14.466 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.922 -8.547 -13.817 1.00 0.00 H new ATOM 0 HE ARG A 54 7.868 -7.485 -14.604 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.077 -10.994 -14.931 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.504 -10.928 -15.971 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.702 -7.408 -15.938 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.420 -8.907 -16.538 1.00 0.00 H new ATOM 764 N GLY A 55 3.103 -10.225 -12.343 1.00 0.00 N ATOM 765 CA GLY A 55 1.814 -10.873 -12.502 1.00 0.00 C ATOM 766 C GLY A 55 0.674 -10.041 -11.950 1.00 0.00 C ATOM 767 O GLY A 55 0.159 -9.151 -12.627 1.00 0.00 O ATOM 0 H GLY A 55 3.442 -9.736 -13.172 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.638 -11.069 -13.560 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.832 -11.839 -11.997 1.00 0.00 H new ATOM 771 N LYS A 56 0.276 -10.331 -10.715 1.00 0.00 N ATOM 772 CA LYS A 56 -0.810 -9.604 -10.070 1.00 0.00 C ATOM 773 C LYS A 56 -0.470 -9.295 -8.616 1.00 0.00 C ATOM 774 O LYS A 56 0.399 -9.934 -8.023 1.00 0.00 O ATOM 775 CB LYS A 56 -2.107 -10.414 -10.141 1.00 0.00 C ATOM 776 CG LYS A 56 -2.757 -10.402 -11.514 1.00 0.00 C ATOM 777 CD LYS A 56 -4.228 -10.777 -11.437 1.00 0.00 C ATOM 778 CE LYS A 56 -4.888 -10.727 -12.806 1.00 0.00 C ATOM 779 NZ LYS A 56 -6.101 -11.588 -12.869 1.00 0.00 N ATOM 0 H LYS A 56 0.690 -11.065 -10.141 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.948 -8.662 -10.600 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.898 -11.445 -9.856 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -2.813 -10.019 -9.411 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.656 -9.411 -11.957 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.236 -11.099 -12.170 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.328 -11.779 -11.020 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.743 -10.097 -10.759 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -5.161 -9.698 -13.040 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -4.175 -11.048 -13.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -6.522 -11.526 -13.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -5.837 -12.574 -12.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -6.793 -11.266 -12.162 1.00 0.00 H new ATOM 793 N TRP A 57 -1.161 -8.313 -8.048 1.00 0.00 N ATOM 794 CA TRP A 57 -0.933 -7.921 -6.661 1.00 0.00 C ATOM 795 C TRP A 57 -2.170 -7.249 -6.075 1.00 0.00 C ATOM 796 O TRP A 57 -2.571 -6.172 -6.515 1.00 0.00 O ATOM 797 CB TRP A 57 0.268 -6.978 -6.568 1.00 0.00 C ATOM 798 CG TRP A 57 0.560 -6.526 -5.169 1.00 0.00 C ATOM 799 CD1 TRP A 57 1.405 -7.120 -4.276 1.00 0.00 C ATOM 800 CD2 TRP A 57 0.007 -5.385 -4.504 1.00 0.00 C ATOM 801 NE1 TRP A 57 1.410 -6.417 -3.095 1.00 0.00 N ATOM 802 CE2 TRP A 57 0.561 -5.348 -3.210 1.00 0.00 C ATOM 803 CE3 TRP A 57 -0.901 -4.391 -4.876 1.00 0.00 C ATOM 804 CZ2 TRP A 57 0.235 -4.356 -2.289 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.224 -3.407 -3.961 1.00 0.00 C ATOM 806 CH2 TRP A 57 -0.657 -3.395 -2.680 1.00 0.00 C ATOM 0 H TRP A 57 -1.883 -7.774 -8.526 1.00 0.00 H new ATOM 0 HA TRP A 57 -0.725 -8.822 -6.084 1.00 0.00 H new ATOM 0 HB2 TRP A 57 1.147 -7.480 -6.971 1.00 0.00 H new ATOM 0 HB3 TRP A 57 0.085 -6.105 -7.194 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.984 -8.011 -4.469 1.00 0.00 H new ATOM 0 HE1 TRP A 57 1.957 -6.653 -2.267 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.343 -4.391 -5.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 0.671 -4.345 -1.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -1.926 -2.634 -4.238 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -0.929 -2.612 -1.988 1.00 0.00 H new ATOM 817 N PHE A 58 -2.770 -7.892 -5.079 1.00 0.00 N ATOM 818 CA PHE A 58 -3.963 -7.356 -4.432 1.00 0.00 C ATOM 819 C PHE A 58 -3.632 -6.817 -3.044 1.00 0.00 C ATOM 820 O PHE A 58 -3.134 -7.545 -2.185 1.00 0.00 O ATOM 821 CB PHE A 58 -5.042 -8.436 -4.329 1.00 0.00 C ATOM 822 CG PHE A 58 -5.493 -8.962 -5.661 1.00 0.00 C ATOM 823 CD1 PHE A 58 -6.263 -8.179 -6.506 1.00 0.00 C ATOM 824 CD2 PHE A 58 -5.146 -10.240 -6.070 1.00 0.00 C ATOM 825 CE1 PHE A 58 -6.680 -8.661 -7.732 1.00 0.00 C ATOM 826 CE2 PHE A 58 -5.560 -10.728 -7.296 1.00 0.00 C ATOM 827 CZ PHE A 58 -6.327 -9.936 -8.128 1.00 0.00 C ATOM 0 H PHE A 58 -2.450 -8.784 -4.702 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.339 -6.534 -5.041 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.660 -9.264 -3.731 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.902 -8.029 -3.798 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.540 -7.180 -6.203 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -4.545 -10.862 -5.423 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.282 -8.041 -8.380 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.284 -11.726 -7.602 1.00 0.00 H new ATOM 0 HZ PHE A 58 -6.650 -10.313 -9.087 1.00 0.00 H new ATOM 837 N CYS A 59 -3.914 -5.536 -2.831 1.00 0.00 N ATOM 838 CA CYS A 59 -3.647 -4.896 -1.548 1.00 0.00 C ATOM 839 C CYS A 59 -4.165 -5.752 -0.396 1.00 0.00 C ATOM 840 O CYS A 59 -5.091 -6.549 -0.549 1.00 0.00 O ATOM 841 CB CYS A 59 -4.294 -3.511 -1.501 1.00 0.00 C ATOM 842 SG CYS A 59 -6.089 -3.539 -1.192 1.00 0.00 S ATOM 0 H CYS A 59 -4.328 -4.920 -3.531 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.568 -4.788 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.811 -2.922 -0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.107 -3.002 -2.446 1.00 0.00 H new ATOM 847 N PRO A 60 -3.555 -5.583 0.787 1.00 0.00 N ATOM 848 CA PRO A 60 -3.938 -6.330 1.989 1.00 0.00 C ATOM 849 C PRO A 60 -5.303 -5.909 2.522 1.00 0.00 C ATOM 850 O PRO A 60 -5.725 -6.349 3.592 1.00 0.00 O ATOM 851 CB PRO A 60 -2.838 -5.974 2.992 1.00 0.00 C ATOM 852 CG PRO A 60 -2.327 -4.650 2.541 1.00 0.00 C ATOM 853 CD PRO A 60 -2.444 -4.650 1.042 1.00 0.00 C ATOM 0 HA PRO A 60 -4.027 -7.399 1.795 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.230 -5.922 4.008 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.047 -6.724 2.994 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.908 -3.838 2.978 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.292 -4.504 2.852 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.659 -3.654 0.656 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.522 -4.984 0.567 1.00 0.00 H new ATOM 861 N ARG A 61 -5.989 -5.054 1.770 1.00 0.00 N ATOM 862 CA ARG A 61 -7.306 -4.573 2.169 1.00 0.00 C ATOM 863 C ARG A 61 -8.397 -5.189 1.297 1.00 0.00 C ATOM 864 O ARG A 61 -9.567 -5.219 1.677 1.00 0.00 O ATOM 865 CB ARG A 61 -7.365 -3.047 2.076 1.00 0.00 C ATOM 866 CG ARG A 61 -6.291 -2.345 2.890 1.00 0.00 C ATOM 867 CD ARG A 61 -6.206 -0.867 2.544 1.00 0.00 C ATOM 868 NE ARG A 61 -7.519 -0.227 2.550 1.00 0.00 N ATOM 869 CZ ARG A 61 -8.130 0.184 3.655 1.00 0.00 C ATOM 870 NH1 ARG A 61 -7.551 0.024 4.836 1.00 0.00 N ATOM 871 NH2 ARG A 61 -9.324 0.758 3.579 1.00 0.00 N ATOM 0 H ARG A 61 -5.655 -4.681 0.882 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.477 -4.874 3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.269 -2.751 1.031 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.344 -2.709 2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.506 -2.459 3.953 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.326 -2.819 2.707 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.554 -0.364 3.259 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.750 -0.751 1.561 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.992 -0.088 1.657 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.633 -0.416 4.898 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.023 0.341 5.683 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.773 0.884 2.672 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -9.793 1.074 4.428 1.00 0.00 H new ATOM 885 N CYS A 62 -8.004 -5.678 0.126 1.00 0.00 N ATOM 886 CA CYS A 62 -8.947 -6.293 -0.802 1.00 0.00 C ATOM 887 C CYS A 62 -8.856 -7.815 -0.741 1.00 0.00 C ATOM 888 O CYS A 62 -9.861 -8.513 -0.873 1.00 0.00 O ATOM 889 CB CYS A 62 -8.677 -5.812 -2.229 1.00 0.00 C ATOM 890 SG CYS A 62 -9.074 -4.056 -2.509 1.00 0.00 S ATOM 0 H CYS A 62 -7.039 -5.661 -0.204 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.954 -5.995 -0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.626 -5.978 -2.464 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.258 -6.420 -2.922 1.00 0.00 H new ATOM 895 N SER A 63 -7.644 -8.322 -0.539 1.00 0.00 N ATOM 896 CA SER A 63 -7.420 -9.761 -0.464 1.00 0.00 C ATOM 897 C SER A 63 -7.719 -10.285 0.938 1.00 0.00 C ATOM 898 O SER A 63 -7.259 -11.360 1.320 1.00 0.00 O ATOM 899 CB SER A 63 -5.978 -10.095 -0.849 1.00 0.00 C ATOM 900 OG SER A 63 -5.890 -11.386 -1.427 1.00 0.00 O ATOM 0 H SER A 63 -6.802 -7.758 -0.424 1.00 0.00 H new ATOM 0 HA SER A 63 -8.097 -10.246 -1.167 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.605 -9.352 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.341 -10.045 0.034 1.00 0.00 H new ATOM 0 HG SER A 63 -4.958 -11.575 -1.666 1.00 0.00 H new ATOM 906 N GLN A 64 -8.493 -9.516 1.697 1.00 0.00 N ATOM 907 CA GLN A 64 -8.852 -9.902 3.057 1.00 0.00 C ATOM 908 C GLN A 64 -10.340 -10.222 3.156 1.00 0.00 C ATOM 909 O GLN A 64 -11.124 -9.421 3.665 1.00 0.00 O ATOM 910 CB GLN A 64 -8.492 -8.786 4.038 1.00 0.00 C ATOM 911 CG GLN A 64 -9.022 -7.421 3.629 1.00 0.00 C ATOM 912 CD GLN A 64 -9.324 -6.531 4.819 1.00 0.00 C ATOM 913 OE1 GLN A 64 -8.322 -5.787 5.271 1.00 0.00 O flip ATOM 914 NE2 GLN A 64 -10.446 -6.513 5.325 1.00 0.00 N flip ATOM 0 H GLN A 64 -8.883 -8.624 1.394 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.288 -10.798 3.315 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.885 -9.039 5.023 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -7.407 -8.732 4.132 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -8.290 -6.929 2.988 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.928 -7.550 3.037 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.187 -7.102 4.944 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -10.635 -5.909 6.125 1.00 0.00 H new ATOM 923 N GLU A 65 -10.722 -11.397 2.666 1.00 0.00 N ATOM 924 CA GLU A 65 -12.117 -11.821 2.699 1.00 0.00 C ATOM 925 C GLU A 65 -12.264 -13.153 3.429 1.00 0.00 C ATOM 926 O GLU A 65 -11.654 -14.152 3.048 1.00 0.00 O ATOM 927 CB GLU A 65 -12.670 -11.942 1.277 1.00 0.00 C ATOM 928 CG GLU A 65 -13.019 -10.606 0.644 1.00 0.00 C ATOM 929 CD GLU A 65 -14.373 -10.086 1.087 1.00 0.00 C ATOM 930 OE1 GLU A 65 -15.260 -10.916 1.377 1.00 0.00 O ATOM 931 OE2 GLU A 65 -14.545 -8.851 1.144 1.00 0.00 O ATOM 0 H GLU A 65 -10.086 -12.072 2.242 1.00 0.00 H new ATOM 0 HA GLU A 65 -12.687 -11.066 3.240 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -11.935 -12.449 0.652 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -13.561 -12.570 1.295 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -12.252 -9.875 0.900 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -13.011 -10.709 -0.441 1.00 0.00 H new ATOM 938 N SER A 66 -13.076 -13.158 4.480 1.00 0.00 N ATOM 939 CA SER A 66 -13.300 -14.365 5.267 1.00 0.00 C ATOM 940 C SER A 66 -14.318 -15.276 4.587 1.00 0.00 C ATOM 941 O SER A 66 -15.210 -14.810 3.880 1.00 0.00 O ATOM 942 CB SER A 66 -13.783 -14.001 6.672 1.00 0.00 C ATOM 943 OG SER A 66 -12.708 -13.560 7.483 1.00 0.00 O ATOM 0 H SER A 66 -13.590 -12.340 4.807 1.00 0.00 H new ATOM 0 HA SER A 66 -12.353 -14.900 5.343 1.00 0.00 H new ATOM 0 HB2 SER A 66 -14.539 -13.219 6.609 1.00 0.00 H new ATOM 0 HB3 SER A 66 -14.258 -14.867 7.132 1.00 0.00 H new ATOM 0 HG SER A 66 -13.043 -13.332 8.375 1.00 0.00 H new ATOM 949 N GLY A 67 -14.176 -16.580 4.807 1.00 0.00 N ATOM 950 CA GLY A 67 -15.089 -17.536 4.209 1.00 0.00 C ATOM 951 C GLY A 67 -15.647 -18.517 5.222 1.00 0.00 C ATOM 952 O GLY A 67 -15.192 -18.589 6.364 1.00 0.00 O ATOM 0 H GLY A 67 -13.445 -16.991 5.388 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -15.912 -17.001 3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -14.571 -18.085 3.423 1.00 0.00 H new ATOM 956 N PRO A 68 -16.658 -19.293 4.805 1.00 0.00 N ATOM 957 CA PRO A 68 -17.301 -20.287 5.669 1.00 0.00 C ATOM 958 C PRO A 68 -16.388 -21.471 5.971 1.00 0.00 C ATOM 959 O PRO A 68 -16.836 -22.501 6.474 1.00 0.00 O ATOM 960 CB PRO A 68 -18.511 -20.741 4.849 1.00 0.00 C ATOM 961 CG PRO A 68 -18.126 -20.483 3.433 1.00 0.00 C ATOM 962 CD PRO A 68 -17.251 -19.261 3.458 1.00 0.00 C ATOM 0 HA PRO A 68 -17.560 -19.872 6.643 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -18.728 -21.796 5.014 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -19.407 -20.184 5.124 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -17.593 -21.336 3.012 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -19.007 -20.319 2.813 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -16.487 -19.298 2.682 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -17.828 -18.351 3.294 1.00 0.00 H new ATOM 970 N SER A 69 -15.105 -21.316 5.661 1.00 0.00 N ATOM 971 CA SER A 69 -14.128 -22.373 5.897 1.00 0.00 C ATOM 972 C SER A 69 -14.543 -23.242 7.081 1.00 0.00 C ATOM 973 O SER A 69 -14.812 -22.737 8.171 1.00 0.00 O ATOM 974 CB SER A 69 -12.745 -21.772 6.150 1.00 0.00 C ATOM 975 OG SER A 69 -11.756 -22.784 6.235 1.00 0.00 O ATOM 0 H SER A 69 -14.718 -20.469 5.246 1.00 0.00 H new ATOM 0 HA SER A 69 -14.085 -23.000 5.006 1.00 0.00 H new ATOM 0 HB2 SER A 69 -12.493 -21.080 5.346 1.00 0.00 H new ATOM 0 HB3 SER A 69 -12.760 -21.195 7.075 1.00 0.00 H new ATOM 0 HG SER A 69 -10.881 -22.373 6.395 1.00 0.00 H new ATOM 981 N SER A 70 -14.592 -24.551 6.857 1.00 0.00 N ATOM 982 CA SER A 70 -14.977 -25.491 7.904 1.00 0.00 C ATOM 983 C SER A 70 -13.890 -25.593 8.969 1.00 0.00 C ATOM 984 O SER A 70 -12.788 -26.069 8.703 1.00 0.00 O ATOM 985 CB SER A 70 -15.251 -26.871 7.303 1.00 0.00 C ATOM 986 OG SER A 70 -16.521 -26.912 6.676 1.00 0.00 O ATOM 0 H SER A 70 -14.370 -24.985 5.961 1.00 0.00 H new ATOM 0 HA SER A 70 -15.888 -25.120 8.375 1.00 0.00 H new ATOM 0 HB2 SER A 70 -14.476 -27.115 6.577 1.00 0.00 H new ATOM 0 HB3 SER A 70 -15.204 -27.628 8.086 1.00 0.00 H new ATOM 0 HG SER A 70 -16.671 -27.804 6.299 1.00 0.00 H new ATOM 992 N GLY A 71 -14.211 -25.142 10.178 1.00 0.00 N ATOM 993 CA GLY A 71 -13.252 -25.191 11.266 1.00 0.00 C ATOM 994 C GLY A 71 -12.886 -23.813 11.780 1.00 0.00 C ATOM 995 O GLY A 71 -13.085 -22.834 11.061 1.00 0.00 O ATOM 0 H GLY A 71 -15.118 -24.744 10.423 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -13.665 -25.782 12.083 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -12.350 -25.701 10.928 1.00 0.00 H new TER 999 GLY A 71 HETATM 1000 ZN ZN A 201 2.407 4.768 3.077 1.00 0.00 ZN HETATM 1001 ZN ZN A 401 -7.100 -3.065 -3.226 1.00 0.00 ZN