USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 486 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 34 HIS HD1 : A 34 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 140:sc= -0.838 (180deg=-3.05!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 41:sc= 0.725 USER MOD Single : A 19 CYS SG : rot -31:sc= 0.00646 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 9:sc= -3.04! USER MOD Single : A 38 GLN : amide:sc= -0.385 X(o=-0.39,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.476 X(o=-0.48,f=-0.06) USER MOD Single : A 50 ASN : amide:sc= -0.0715 K(o=-0.072,f=-1.7) USER MOD Single : A 57 GLN : amide:sc= -0.921 X(o=-0.92,f=-1.1) USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.11 USER MOD Single : A 62 ASN : amide:sc= -0.805 K(o=-0.81,f=-1.8!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.178 -31.142 18.470 1.00 0.00 N ATOM 2 CA GLY A 1 -15.621 -31.280 18.545 1.00 0.00 C ATOM 3 C GLY A 1 -16.268 -30.170 19.348 1.00 0.00 C ATOM 4 O GLY A 1 -15.885 -29.915 20.490 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.783 -31.925 17.911 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.939 -30.237 18.016 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.777 -31.165 19.429 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.035 -31.284 17.537 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.868 -32.241 18.995 1.00 0.00 H new ATOM 8 N SER A 2 -17.252 -29.506 18.751 1.00 0.00 N ATOM 9 CA SER A 2 -17.951 -28.412 19.416 1.00 0.00 C ATOM 10 C SER A 2 -19.436 -28.424 19.066 1.00 0.00 C ATOM 11 O SER A 2 -19.812 -28.299 17.901 1.00 0.00 O ATOM 12 CB SER A 2 -17.333 -27.069 19.022 1.00 0.00 C ATOM 13 OG SER A 2 -17.807 -26.026 19.855 1.00 0.00 O ATOM 0 H SER A 2 -17.584 -29.706 17.807 1.00 0.00 H new ATOM 0 HA SER A 2 -17.848 -28.549 20.492 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.247 -27.130 19.093 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.573 -26.846 17.982 1.00 0.00 H new ATOM 0 HG SER A 2 -17.396 -25.179 19.584 1.00 0.00 H new ATOM 19 N SER A 3 -20.276 -28.576 20.085 1.00 0.00 N ATOM 20 CA SER A 3 -21.721 -28.608 19.886 1.00 0.00 C ATOM 21 C SER A 3 -22.311 -27.203 19.965 1.00 0.00 C ATOM 22 O SER A 3 -21.788 -26.336 20.662 1.00 0.00 O ATOM 23 CB SER A 3 -22.380 -29.510 20.931 1.00 0.00 C ATOM 24 OG SER A 3 -22.443 -30.852 20.480 1.00 0.00 O ATOM 0 H SER A 3 -19.981 -28.679 21.056 1.00 0.00 H new ATOM 0 HA SER A 3 -21.918 -29.011 18.892 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.818 -29.463 21.863 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.385 -29.148 21.146 1.00 0.00 H new ATOM 0 HG SER A 3 -22.867 -31.408 21.167 1.00 0.00 H new ATOM 30 N GLY A 4 -23.406 -26.987 19.242 1.00 0.00 N ATOM 31 CA GLY A 4 -24.051 -25.687 19.243 1.00 0.00 C ATOM 32 C GLY A 4 -23.290 -24.662 18.425 1.00 0.00 C ATOM 33 O GLY A 4 -22.497 -25.018 17.553 1.00 0.00 O ATOM 0 H GLY A 4 -23.858 -27.689 18.656 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.062 -25.786 18.847 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -24.144 -25.332 20.269 1.00 0.00 H new ATOM 37 N SER A 5 -23.532 -23.386 18.706 1.00 0.00 N ATOM 38 CA SER A 5 -22.868 -22.306 17.986 1.00 0.00 C ATOM 39 C SER A 5 -22.305 -21.272 18.956 1.00 0.00 C ATOM 40 O SER A 5 -23.019 -20.760 19.819 1.00 0.00 O ATOM 41 CB SER A 5 -23.843 -21.634 17.017 1.00 0.00 C ATOM 42 OG SER A 5 -24.062 -22.442 15.873 1.00 0.00 O ATOM 0 H SER A 5 -24.183 -23.075 19.427 1.00 0.00 H new ATOM 0 HA SER A 5 -22.042 -22.736 17.419 1.00 0.00 H new ATOM 0 HB2 SER A 5 -24.791 -21.447 17.521 1.00 0.00 H new ATOM 0 HB3 SER A 5 -23.448 -20.665 16.712 1.00 0.00 H new ATOM 0 HG SER A 5 -24.690 -21.992 15.270 1.00 0.00 H new ATOM 48 N SER A 6 -21.019 -20.969 18.808 1.00 0.00 N ATOM 49 CA SER A 6 -20.358 -19.999 19.673 1.00 0.00 C ATOM 50 C SER A 6 -19.183 -19.342 18.955 1.00 0.00 C ATOM 51 O SER A 6 -18.348 -20.020 18.358 1.00 0.00 O ATOM 52 CB SER A 6 -19.871 -20.676 20.956 1.00 0.00 C ATOM 53 OG SER A 6 -19.748 -19.739 22.012 1.00 0.00 O ATOM 0 H SER A 6 -20.415 -21.381 18.097 1.00 0.00 H new ATOM 0 HA SER A 6 -21.083 -19.226 19.930 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.569 -21.463 21.243 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.908 -21.154 20.776 1.00 0.00 H new ATOM 0 HG SER A 6 -19.437 -20.197 22.821 1.00 0.00 H new ATOM 59 N GLY A 7 -19.127 -18.015 19.016 1.00 0.00 N ATOM 60 CA GLY A 7 -18.052 -17.287 18.368 1.00 0.00 C ATOM 61 C GLY A 7 -18.447 -15.867 18.010 1.00 0.00 C ATOM 62 O GLY A 7 -18.943 -15.122 18.855 1.00 0.00 O ATOM 0 H GLY A 7 -19.807 -17.431 19.503 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.184 -17.264 19.027 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.752 -17.816 17.464 1.00 0.00 H new ATOM 66 N ARG A 8 -18.224 -15.491 16.755 1.00 0.00 N ATOM 67 CA ARG A 8 -18.556 -14.151 16.289 1.00 0.00 C ATOM 68 C ARG A 8 -19.377 -14.210 15.004 1.00 0.00 C ATOM 69 O ARG A 8 -18.834 -14.409 13.917 1.00 0.00 O ATOM 70 CB ARG A 8 -17.282 -13.338 16.055 1.00 0.00 C ATOM 71 CG ARG A 8 -16.150 -14.143 15.439 1.00 0.00 C ATOM 72 CD ARG A 8 -15.261 -14.762 16.506 1.00 0.00 C ATOM 73 NE ARG A 8 -14.005 -15.260 15.951 1.00 0.00 N ATOM 74 CZ ARG A 8 -12.904 -15.440 16.672 1.00 0.00 C ATOM 75 NH1 ARG A 8 -12.903 -15.165 17.969 1.00 0.00 N ATOM 76 NH2 ARG A 8 -11.800 -15.897 16.095 1.00 0.00 N ATOM 0 H ARG A 8 -17.815 -16.096 16.043 1.00 0.00 H new ATOM 0 HA ARG A 8 -19.153 -13.664 17.060 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -17.514 -12.495 15.404 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -16.946 -12.923 17.005 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -16.563 -14.929 14.807 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -15.552 -13.498 14.795 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -15.048 -14.020 17.276 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.793 -15.581 16.991 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.972 -15.482 14.956 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.750 -14.814 18.417 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.056 -15.305 18.519 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.797 -16.110 15.098 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.955 -16.035 16.649 1.00 0.00 H new ATOM 90 N VAL A 9 -20.688 -14.037 15.136 1.00 0.00 N ATOM 91 CA VAL A 9 -21.584 -14.071 13.986 1.00 0.00 C ATOM 92 C VAL A 9 -21.336 -12.884 13.062 1.00 0.00 C ATOM 93 O VAL A 9 -21.150 -11.756 13.518 1.00 0.00 O ATOM 94 CB VAL A 9 -23.061 -14.067 14.425 1.00 0.00 C ATOM 95 CG1 VAL A 9 -23.394 -15.337 15.192 1.00 0.00 C ATOM 96 CG2 VAL A 9 -23.364 -12.833 15.262 1.00 0.00 C ATOM 0 H VAL A 9 -21.154 -13.872 16.028 1.00 0.00 H new ATOM 0 HA VAL A 9 -21.375 -14.996 13.449 1.00 0.00 H new ATOM 0 HB VAL A 9 -23.687 -14.036 13.533 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -24.441 -15.316 15.494 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -23.217 -16.204 14.555 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -22.763 -15.403 16.078 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -24.411 -12.846 15.564 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -22.731 -12.831 16.149 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -23.167 -11.937 14.674 1.00 0.00 H new ATOM 106 N LYS A 10 -21.337 -13.146 11.760 1.00 0.00 N ATOM 107 CA LYS A 10 -21.114 -12.100 10.769 1.00 0.00 C ATOM 108 C LYS A 10 -21.742 -12.475 9.430 1.00 0.00 C ATOM 109 O LYS A 10 -21.744 -13.644 9.043 1.00 0.00 O ATOM 110 CB LYS A 10 -19.615 -11.850 10.589 1.00 0.00 C ATOM 111 CG LYS A 10 -18.914 -11.410 11.863 1.00 0.00 C ATOM 112 CD LYS A 10 -17.575 -10.756 11.565 1.00 0.00 C ATOM 113 CE LYS A 10 -16.510 -11.791 11.236 1.00 0.00 C ATOM 114 NZ LYS A 10 -16.707 -12.377 9.882 1.00 0.00 N ATOM 0 H LYS A 10 -21.490 -14.074 11.366 1.00 0.00 H new ATOM 0 HA LYS A 10 -21.588 -11.187 11.129 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -19.145 -12.762 10.222 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -19.472 -11.087 9.824 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -19.549 -10.710 12.406 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -18.762 -12.272 12.512 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.684 -10.066 10.728 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.257 -10.166 12.425 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.525 -11.329 11.292 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.532 -12.585 11.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.784 -12.494 9.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.171 -13.304 9.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -17.304 -11.743 9.313 1.00 0.00 H new ATOM 128 N GLN A 11 -22.271 -11.478 8.729 1.00 0.00 N ATOM 129 CA GLN A 11 -22.900 -11.705 7.434 1.00 0.00 C ATOM 130 C GLN A 11 -22.178 -10.933 6.334 1.00 0.00 C ATOM 131 O GLN A 11 -22.811 -10.325 5.470 1.00 0.00 O ATOM 132 CB GLN A 11 -24.373 -11.294 7.479 1.00 0.00 C ATOM 133 CG GLN A 11 -25.198 -11.859 6.334 1.00 0.00 C ATOM 134 CD GLN A 11 -26.409 -11.006 6.012 1.00 0.00 C ATOM 135 OE1 GLN A 11 -26.281 -9.889 5.511 1.00 0.00 O ATOM 136 NE2 GLN A 11 -27.596 -11.530 6.298 1.00 0.00 N ATOM 0 H GLN A 11 -22.277 -10.505 9.036 1.00 0.00 H new ATOM 0 HA GLN A 11 -22.834 -12.769 7.209 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -24.805 -11.624 8.424 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -24.439 -10.206 7.461 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -24.571 -11.943 5.446 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -25.526 -12.867 6.590 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -27.656 -12.460 6.713 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -28.447 -11.002 6.103 1.00 0.00 H new ATOM 145 N LEU A 12 -20.851 -10.961 6.373 1.00 0.00 N ATOM 146 CA LEU A 12 -20.041 -10.264 5.380 1.00 0.00 C ATOM 147 C LEU A 12 -18.875 -11.132 4.920 1.00 0.00 C ATOM 148 O LEU A 12 -18.492 -12.087 5.598 1.00 0.00 O ATOM 149 CB LEU A 12 -19.516 -8.947 5.955 1.00 0.00 C ATOM 150 CG LEU A 12 -20.569 -7.996 6.526 1.00 0.00 C ATOM 151 CD1 LEU A 12 -19.937 -7.038 7.524 1.00 0.00 C ATOM 152 CD2 LEU A 12 -21.256 -7.228 5.407 1.00 0.00 C ATOM 0 H LEU A 12 -20.312 -11.459 7.082 1.00 0.00 H new ATOM 0 HA LEU A 12 -20.672 -10.051 4.517 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -18.799 -9.178 6.743 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -18.970 -8.423 5.170 1.00 0.00 H new ATOM 0 HG LEU A 12 -21.321 -8.587 7.048 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -20.701 -6.369 7.920 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -19.492 -7.605 8.342 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -19.164 -6.452 7.027 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -22.002 -6.556 5.831 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -20.516 -6.647 4.857 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -21.743 -7.930 4.730 1.00 0.00 H new ATOM 164 N THR A 13 -18.311 -10.794 3.764 1.00 0.00 N ATOM 165 CA THR A 13 -17.188 -11.542 3.214 1.00 0.00 C ATOM 166 C THR A 13 -16.263 -10.634 2.412 1.00 0.00 C ATOM 167 O THR A 13 -16.643 -10.120 1.359 1.00 0.00 O ATOM 168 CB THR A 13 -17.668 -12.694 2.311 1.00 0.00 C ATOM 169 OG1 THR A 13 -18.458 -12.176 1.235 1.00 0.00 O ATOM 170 CG2 THR A 13 -18.485 -13.701 3.107 1.00 0.00 C ATOM 0 H THR A 13 -18.614 -10.007 3.191 1.00 0.00 H new ATOM 0 HA THR A 13 -16.641 -11.958 4.060 1.00 0.00 H new ATOM 0 HB THR A 13 -16.791 -13.199 1.907 1.00 0.00 H new ATOM 0 HG1 THR A 13 -18.053 -11.349 0.901 1.00 0.00 H new ATOM 0 HG21 THR A 13 -18.813 -14.505 2.448 1.00 0.00 H new ATOM 0 HG22 THR A 13 -17.872 -14.115 3.908 1.00 0.00 H new ATOM 0 HG23 THR A 13 -19.356 -13.205 3.536 1.00 0.00 H new ATOM 178 N ASP A 14 -15.049 -10.441 2.914 1.00 0.00 N ATOM 179 CA ASP A 14 -14.068 -9.596 2.243 1.00 0.00 C ATOM 180 C ASP A 14 -12.974 -10.441 1.597 1.00 0.00 C ATOM 181 O ASP A 14 -12.531 -11.438 2.166 1.00 0.00 O ATOM 182 CB ASP A 14 -13.450 -8.609 3.234 1.00 0.00 C ATOM 183 CG ASP A 14 -14.493 -7.749 3.921 1.00 0.00 C ATOM 184 OD1 ASP A 14 -15.359 -7.190 3.216 1.00 0.00 O ATOM 185 OD2 ASP A 14 -14.443 -7.636 5.164 1.00 0.00 O ATOM 0 H ASP A 14 -14.720 -10.859 3.784 1.00 0.00 H new ATOM 0 HA ASP A 14 -14.581 -9.038 1.460 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.885 -9.160 3.986 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.742 -7.967 2.710 1.00 0.00 H new ATOM 190 N GLU A 15 -12.544 -10.034 0.407 1.00 0.00 N ATOM 191 CA GLU A 15 -11.503 -10.755 -0.316 1.00 0.00 C ATOM 192 C GLU A 15 -10.117 -10.274 0.103 1.00 0.00 C ATOM 193 O GLU A 15 -9.223 -11.077 0.366 1.00 0.00 O ATOM 194 CB GLU A 15 -11.682 -10.578 -1.825 1.00 0.00 C ATOM 195 CG GLU A 15 -12.962 -11.197 -2.363 1.00 0.00 C ATOM 196 CD GLU A 15 -14.207 -10.603 -1.733 1.00 0.00 C ATOM 197 OE1 GLU A 15 -14.666 -9.544 -2.210 1.00 0.00 O ATOM 198 OE2 GLU A 15 -14.722 -11.197 -0.763 1.00 0.00 O ATOM 0 H GLU A 15 -12.900 -9.209 -0.077 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.592 -11.813 -0.069 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -11.676 -9.514 -2.061 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -10.830 -11.023 -2.338 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -13.003 -11.056 -3.443 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -12.945 -12.272 -2.182 1.00 0.00 H new ATOM 205 N GLU A 16 -9.947 -8.956 0.161 1.00 0.00 N ATOM 206 CA GLU A 16 -8.670 -8.368 0.546 1.00 0.00 C ATOM 207 C GLU A 16 -8.779 -7.666 1.897 1.00 0.00 C ATOM 208 O GLU A 16 -9.867 -7.274 2.317 1.00 0.00 O ATOM 209 CB GLU A 16 -8.198 -7.376 -0.519 1.00 0.00 C ATOM 210 CG GLU A 16 -8.433 -7.854 -1.942 1.00 0.00 C ATOM 211 CD GLU A 16 -8.538 -6.710 -2.932 1.00 0.00 C ATOM 212 OE1 GLU A 16 -7.627 -5.856 -2.950 1.00 0.00 O ATOM 213 OE2 GLU A 16 -9.532 -6.669 -3.687 1.00 0.00 O ATOM 0 H GLU A 16 -10.677 -8.277 -0.054 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.940 -9.173 0.632 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.714 -6.427 -0.374 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.134 -7.185 -0.380 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.617 -8.513 -2.239 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.349 -8.444 -1.976 1.00 0.00 H new ATOM 220 N GLU A 17 -7.644 -7.514 2.572 1.00 0.00 N ATOM 221 CA GLU A 17 -7.612 -6.861 3.875 1.00 0.00 C ATOM 222 C GLU A 17 -6.235 -6.267 4.154 1.00 0.00 C ATOM 223 O GLU A 17 -5.210 -6.910 3.922 1.00 0.00 O ATOM 224 CB GLU A 17 -7.983 -7.856 4.977 1.00 0.00 C ATOM 225 CG GLU A 17 -9.243 -8.652 4.680 1.00 0.00 C ATOM 226 CD GLU A 17 -9.529 -9.705 5.733 1.00 0.00 C ATOM 227 OE1 GLU A 17 -9.942 -9.330 6.850 1.00 0.00 O ATOM 228 OE2 GLU A 17 -9.340 -10.904 5.440 1.00 0.00 O ATOM 0 H GLU A 17 -6.735 -7.834 2.238 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.341 -6.051 3.865 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.153 -8.547 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.118 -7.315 5.913 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.091 -7.971 4.613 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.143 -9.134 3.707 1.00 0.00 H new ATOM 235 N CYS A 18 -6.217 -5.035 4.651 1.00 0.00 N ATOM 236 CA CYS A 18 -4.967 -4.352 4.961 1.00 0.00 C ATOM 237 C CYS A 18 -4.102 -5.197 5.892 1.00 0.00 C ATOM 238 O CYS A 18 -4.600 -6.087 6.582 1.00 0.00 O ATOM 239 CB CYS A 18 -5.250 -2.993 5.603 1.00 0.00 C ATOM 240 SG CYS A 18 -3.764 -1.971 5.865 1.00 0.00 S ATOM 0 H CYS A 18 -7.055 -4.488 4.848 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.424 -4.199 4.028 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.949 -2.444 4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.743 -3.152 6.562 1.00 0.00 H new ATOM 245 N CYS A 19 -2.805 -4.911 5.906 1.00 0.00 N ATOM 246 CA CYS A 19 -1.870 -5.644 6.752 1.00 0.00 C ATOM 247 C CYS A 19 -1.317 -4.748 7.856 1.00 0.00 C ATOM 248 O CYS A 19 -0.873 -5.231 8.898 1.00 0.00 O ATOM 249 CB CYS A 19 -0.722 -6.205 5.912 1.00 0.00 C ATOM 250 SG CYS A 19 0.345 -7.363 6.799 1.00 0.00 S ATOM 0 H CYS A 19 -2.377 -4.177 5.341 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.409 -6.470 7.216 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.137 -6.707 5.038 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.116 -5.377 5.546 1.00 0.00 H new ATOM 0 HG CYS A 19 0.381 -7.043 8.058 1.00 0.00 H new ATOM 256 N ILE A 20 -1.347 -3.440 7.620 1.00 0.00 N ATOM 257 CA ILE A 20 -0.849 -2.477 8.594 1.00 0.00 C ATOM 258 C ILE A 20 -1.850 -2.272 9.726 1.00 0.00 C ATOM 259 O ILE A 20 -1.583 -2.621 10.876 1.00 0.00 O ATOM 260 CB ILE A 20 -0.548 -1.117 7.937 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.649 -1.235 6.993 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.288 -0.061 9.001 1.00 0.00 C ATOM 263 CD1 ILE A 20 1.101 0.090 6.419 1.00 0.00 C ATOM 0 H ILE A 20 -1.711 -3.024 6.763 1.00 0.00 H new ATOM 0 HA ILE A 20 0.075 -2.888 9.000 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.417 -0.812 7.354 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.481 -1.692 7.530 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.391 -1.907 6.174 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.077 0.895 8.521 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.168 0.039 9.637 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.567 -0.359 9.608 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.953 -0.071 5.759 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.284 0.539 5.854 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.391 0.758 7.230 1.00 0.00 H new ATOM 275 N CYS A 21 -3.005 -1.707 9.392 1.00 0.00 N ATOM 276 CA CYS A 21 -4.048 -1.456 10.379 1.00 0.00 C ATOM 277 C CYS A 21 -5.087 -2.574 10.368 1.00 0.00 C ATOM 278 O CYS A 21 -5.756 -2.823 11.371 1.00 0.00 O ATOM 279 CB CYS A 21 -4.726 -0.113 10.105 1.00 0.00 C ATOM 280 SG CYS A 21 -5.846 -0.123 8.668 1.00 0.00 S ATOM 0 H CYS A 21 -3.242 -1.414 8.444 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.582 -1.426 11.364 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.290 0.184 10.989 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.958 0.644 9.948 1.00 0.00 H new ATOM 285 N MET A 22 -5.215 -3.244 9.228 1.00 0.00 N ATOM 286 CA MET A 22 -6.171 -4.336 9.087 1.00 0.00 C ATOM 287 C MET A 22 -7.584 -3.870 9.425 1.00 0.00 C ATOM 288 O MET A 22 -8.305 -4.535 10.169 1.00 0.00 O ATOM 289 CB MET A 22 -5.778 -5.507 9.990 1.00 0.00 C ATOM 290 CG MET A 22 -4.308 -5.881 9.894 1.00 0.00 C ATOM 291 SD MET A 22 -4.015 -7.633 10.208 1.00 0.00 S ATOM 292 CE MET A 22 -2.583 -7.549 11.280 1.00 0.00 C ATOM 0 H MET A 22 -4.669 -3.050 8.389 1.00 0.00 H new ATOM 0 HA MET A 22 -6.155 -4.666 8.048 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.013 -5.253 11.024 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.383 -6.375 9.729 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.936 -5.627 8.901 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.739 -5.287 10.609 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.280 -8.557 11.562 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.764 -7.057 10.755 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.832 -6.981 12.176 1.00 0.00 H new ATOM 302 N ASP A 23 -7.971 -2.724 8.876 1.00 0.00 N ATOM 303 CA ASP A 23 -9.297 -2.169 9.119 1.00 0.00 C ATOM 304 C ASP A 23 -10.384 -3.168 8.732 1.00 0.00 C ATOM 305 O ASP A 23 -11.356 -3.357 9.461 1.00 0.00 O ATOM 306 CB ASP A 23 -9.481 -0.868 8.337 1.00 0.00 C ATOM 307 CG ASP A 23 -9.738 -1.111 6.862 1.00 0.00 C ATOM 308 OD1 ASP A 23 -8.773 -1.434 6.138 1.00 0.00 O ATOM 309 OD2 ASP A 23 -10.903 -0.977 6.433 1.00 0.00 O ATOM 0 H ASP A 23 -7.385 -2.161 8.259 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.385 -1.958 10.185 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.314 -0.307 8.761 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.590 -0.250 8.451 1.00 0.00 H new ATOM 314 N GLY A 24 -10.211 -3.805 7.578 1.00 0.00 N ATOM 315 CA GLY A 24 -11.184 -4.775 7.113 1.00 0.00 C ATOM 316 C GLY A 24 -11.078 -5.036 5.623 1.00 0.00 C ATOM 317 O GLY A 24 -11.368 -6.138 5.157 1.00 0.00 O ATOM 0 H GLY A 24 -9.414 -3.666 6.957 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.045 -5.711 7.653 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.187 -4.418 7.346 1.00 0.00 H new ATOM 321 N ARG A 25 -10.662 -4.019 4.875 1.00 0.00 N ATOM 322 CA ARG A 25 -10.521 -4.143 3.429 1.00 0.00 C ATOM 323 C ARG A 25 -9.153 -3.646 2.972 1.00 0.00 C ATOM 324 O ARG A 25 -8.356 -3.165 3.776 1.00 0.00 O ATOM 325 CB ARG A 25 -11.625 -3.357 2.718 1.00 0.00 C ATOM 326 CG ARG A 25 -12.935 -4.118 2.599 1.00 0.00 C ATOM 327 CD ARG A 25 -12.829 -5.256 1.596 1.00 0.00 C ATOM 328 NE ARG A 25 -12.558 -4.771 0.245 1.00 0.00 N ATOM 329 CZ ARG A 25 -13.502 -4.345 -0.586 1.00 0.00 C ATOM 330 NH1 ARG A 25 -14.773 -4.344 -0.207 1.00 0.00 N ATOM 331 NH2 ARG A 25 -13.177 -3.919 -1.800 1.00 0.00 N ATOM 0 H ARG A 25 -10.417 -3.101 5.246 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.611 -5.198 3.169 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.803 -2.427 3.258 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.281 -3.085 1.720 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.216 -4.516 3.574 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.727 -3.435 2.293 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.035 -5.937 1.903 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.757 -5.828 1.597 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.590 -4.759 -0.078 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.028 -4.671 0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.496 -4.016 -0.848 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.201 -3.919 -2.096 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.903 -3.592 -2.437 1.00 0.00 H new ATOM 345 N ALA A 26 -8.888 -3.767 1.675 1.00 0.00 N ATOM 346 CA ALA A 26 -7.618 -3.329 1.110 1.00 0.00 C ATOM 347 C ALA A 26 -7.825 -2.614 -0.220 1.00 0.00 C ATOM 348 O ALA A 26 -8.715 -2.968 -0.994 1.00 0.00 O ATOM 349 CB ALA A 26 -6.682 -4.516 0.934 1.00 0.00 C ATOM 0 H ALA A 26 -9.537 -4.165 0.996 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.164 -2.622 1.805 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.737 -4.175 0.511 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.499 -4.982 1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.139 -5.243 0.262 1.00 0.00 H new ATOM 355 N ASP A 27 -7.000 -1.606 -0.480 1.00 0.00 N ATOM 356 CA ASP A 27 -7.093 -0.841 -1.718 1.00 0.00 C ATOM 357 C ASP A 27 -6.201 -1.446 -2.799 1.00 0.00 C ATOM 358 O ASP A 27 -6.521 -1.387 -3.987 1.00 0.00 O ATOM 359 CB ASP A 27 -6.701 0.617 -1.473 1.00 0.00 C ATOM 360 CG ASP A 27 -7.232 1.547 -2.545 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.466 1.601 -2.727 1.00 0.00 O ATOM 362 OD2 ASP A 27 -6.412 2.222 -3.202 1.00 0.00 O ATOM 0 H ASP A 27 -6.259 -1.299 0.150 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.127 -0.878 -2.062 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.080 0.934 -0.501 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.615 0.696 -1.433 1.00 0.00 H new ATOM 367 N LEU A 28 -5.081 -2.024 -2.379 1.00 0.00 N ATOM 368 CA LEU A 28 -4.142 -2.639 -3.310 1.00 0.00 C ATOM 369 C LEU A 28 -3.300 -3.703 -2.613 1.00 0.00 C ATOM 370 O LEU A 28 -3.020 -3.601 -1.418 1.00 0.00 O ATOM 371 CB LEU A 28 -3.231 -1.574 -3.924 1.00 0.00 C ATOM 372 CG LEU A 28 -2.299 -0.848 -2.954 1.00 0.00 C ATOM 373 CD1 LEU A 28 -0.968 -1.577 -2.847 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.086 0.593 -3.395 1.00 0.00 C ATOM 0 H LEU A 28 -4.801 -2.080 -1.400 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.717 -3.119 -4.102 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.623 -2.046 -4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.856 -0.832 -4.420 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.766 -0.840 -1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.317 -1.046 -2.152 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.137 -2.591 -2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.495 -1.617 -3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.420 1.094 -2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.641 0.607 -4.390 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.044 1.112 -3.419 1.00 0.00 H new ATOM 386 N ILE A 29 -2.900 -4.721 -3.367 1.00 0.00 N ATOM 387 CA ILE A 29 -2.087 -5.801 -2.822 1.00 0.00 C ATOM 388 C ILE A 29 -0.725 -5.863 -3.503 1.00 0.00 C ATOM 389 O ILE A 29 -0.610 -5.629 -4.707 1.00 0.00 O ATOM 390 CB ILE A 29 -2.788 -7.164 -2.975 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.133 -7.156 -2.245 1.00 0.00 C ATOM 392 CG2 ILE A 29 -1.898 -8.279 -2.445 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.011 -8.340 -2.583 1.00 0.00 C ATOM 0 H ILE A 29 -3.126 -4.821 -4.357 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.950 -5.588 -1.762 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.972 -7.344 -4.034 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.954 -7.142 -1.170 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.665 -6.237 -2.491 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.407 -9.236 -2.560 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.963 -8.295 -3.005 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.686 -8.105 -1.390 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.947 -8.268 -2.030 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.221 -8.344 -3.653 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.498 -9.263 -2.311 1.00 0.00 H new ATOM 405 N LEU A 30 0.305 -6.180 -2.727 1.00 0.00 N ATOM 406 CA LEU A 30 1.661 -6.275 -3.256 1.00 0.00 C ATOM 407 C LEU A 30 1.999 -7.714 -3.634 1.00 0.00 C ATOM 408 O LEU A 30 1.417 -8.669 -3.120 1.00 0.00 O ATOM 409 CB LEU A 30 2.668 -5.755 -2.229 1.00 0.00 C ATOM 410 CG LEU A 30 2.716 -4.238 -2.043 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.740 -3.862 -0.984 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.032 -3.549 -3.362 1.00 0.00 C ATOM 0 H LEU A 30 0.227 -6.376 -1.729 1.00 0.00 H new ATOM 0 HA LEU A 30 1.718 -5.660 -4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.442 -6.212 -1.265 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.662 -6.097 -2.519 1.00 0.00 H new ATOM 0 HG LEU A 30 1.736 -3.901 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.760 -2.779 -0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.470 -4.326 -0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.726 -4.212 -1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.062 -2.470 -3.211 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.000 -3.891 -3.729 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.261 -3.791 -4.093 1.00 0.00 H new ATOM 424 N PRO A 31 2.964 -7.874 -4.552 1.00 0.00 N ATOM 425 CA PRO A 31 3.403 -9.193 -5.017 1.00 0.00 C ATOM 426 C PRO A 31 4.163 -9.963 -3.942 1.00 0.00 C ATOM 427 O PRO A 31 4.643 -11.071 -4.180 1.00 0.00 O ATOM 428 CB PRO A 31 4.326 -8.865 -6.193 1.00 0.00 C ATOM 429 CG PRO A 31 4.822 -7.489 -5.913 1.00 0.00 C ATOM 430 CD PRO A 31 3.700 -6.780 -5.207 1.00 0.00 C ATOM 0 HA PRO A 31 2.561 -9.832 -5.283 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.149 -9.576 -6.261 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.790 -8.907 -7.141 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.718 -7.516 -5.293 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.089 -6.975 -6.836 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.074 -6.057 -4.482 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.068 -6.232 -5.906 1.00 0.00 H new ATOM 438 N CYS A 32 4.268 -9.369 -2.758 1.00 0.00 N ATOM 439 CA CYS A 32 4.969 -9.998 -1.645 1.00 0.00 C ATOM 440 C CYS A 32 4.011 -10.293 -0.495 1.00 0.00 C ATOM 441 O CYS A 32 4.432 -10.472 0.647 1.00 0.00 O ATOM 442 CB CYS A 32 6.107 -9.099 -1.158 1.00 0.00 C ATOM 443 SG CYS A 32 5.616 -7.368 -0.871 1.00 0.00 S ATOM 0 H CYS A 32 3.876 -8.452 -2.545 1.00 0.00 H new ATOM 0 HA CYS A 32 5.386 -10.941 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.509 -9.510 -0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.912 -9.120 -1.892 1.00 0.00 H new ATOM 448 N ALA A 33 2.720 -10.341 -0.806 1.00 0.00 N ATOM 449 CA ALA A 33 1.702 -10.616 0.201 1.00 0.00 C ATOM 450 C ALA A 33 1.572 -9.456 1.182 1.00 0.00 C ATOM 451 O ALA A 33 1.581 -9.654 2.397 1.00 0.00 O ATOM 452 CB ALA A 33 2.028 -11.904 0.943 1.00 0.00 C ATOM 0 H ALA A 33 2.354 -10.193 -1.747 1.00 0.00 H new ATOM 0 HA ALA A 33 0.746 -10.735 -0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.260 -12.097 1.692 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.062 -12.733 0.236 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.996 -11.806 1.434 1.00 0.00 H new ATOM 458 N HIS A 34 1.451 -8.245 0.647 1.00 0.00 N ATOM 459 CA HIS A 34 1.320 -7.053 1.476 1.00 0.00 C ATOM 460 C HIS A 34 0.317 -6.076 0.868 1.00 0.00 C ATOM 461 O HIS A 34 0.561 -5.500 -0.192 1.00 0.00 O ATOM 462 CB HIS A 34 2.677 -6.370 1.643 1.00 0.00 C ATOM 463 CG HIS A 34 3.600 -7.091 2.577 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.972 -6.973 2.519 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.339 -7.941 3.597 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.516 -7.721 3.463 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.547 -8.319 4.131 1.00 0.00 N ATOM 0 H HIS A 34 1.441 -8.064 -0.357 1.00 0.00 H new ATOM 0 HA HIS A 34 0.954 -7.361 2.455 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.155 -6.286 0.667 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.521 -5.356 2.010 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.363 -8.262 3.929 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.574 -7.825 3.655 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.674 -8.958 4.916 1.00 0.00 H new ATOM 475 N SER A 35 -0.812 -5.896 1.546 1.00 0.00 N ATOM 476 CA SER A 35 -1.853 -4.993 1.071 1.00 0.00 C ATOM 477 C SER A 35 -1.899 -3.724 1.916 1.00 0.00 C ATOM 478 O SER A 35 -1.361 -3.681 3.022 1.00 0.00 O ATOM 479 CB SER A 35 -3.215 -5.690 1.102 1.00 0.00 C ATOM 480 OG SER A 35 -4.117 -5.089 0.189 1.00 0.00 O ATOM 0 H SER A 35 -1.029 -6.364 2.426 1.00 0.00 H new ATOM 0 HA SER A 35 -1.618 -4.716 0.043 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.093 -6.745 0.856 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.628 -5.643 2.110 1.00 0.00 H new ATOM 0 HG SER A 35 -3.635 -4.447 -0.372 1.00 0.00 H new ATOM 486 N PHE A 36 -2.546 -2.691 1.386 1.00 0.00 N ATOM 487 CA PHE A 36 -2.662 -1.419 2.089 1.00 0.00 C ATOM 488 C PHE A 36 -3.976 -0.724 1.744 1.00 0.00 C ATOM 489 O PHE A 36 -4.245 -0.423 0.580 1.00 0.00 O ATOM 490 CB PHE A 36 -1.484 -0.509 1.739 1.00 0.00 C ATOM 491 CG PHE A 36 -0.147 -1.183 1.867 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.223 -2.189 0.989 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.739 -0.810 2.865 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.452 -2.811 1.103 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.969 -1.429 2.983 1.00 0.00 C ATOM 496 CZ PHE A 36 2.326 -2.431 2.102 1.00 0.00 C ATOM 0 H PHE A 36 -2.998 -2.710 0.472 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.649 -1.622 3.160 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.604 -0.149 0.717 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.505 0.365 2.389 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.457 -2.491 0.206 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.466 -0.028 3.558 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.728 -3.593 0.412 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.651 -1.129 3.765 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.286 -2.916 2.194 1.00 0.00 H new ATOM 506 N CYS A 37 -4.791 -0.473 2.762 1.00 0.00 N ATOM 507 CA CYS A 37 -6.078 0.185 2.569 1.00 0.00 C ATOM 508 C CYS A 37 -5.888 1.657 2.211 1.00 0.00 C ATOM 509 O CYS A 37 -4.820 2.226 2.435 1.00 0.00 O ATOM 510 CB CYS A 37 -6.933 0.062 3.832 1.00 0.00 C ATOM 511 SG CYS A 37 -6.286 0.988 5.261 1.00 0.00 S ATOM 0 H CYS A 37 -4.583 -0.716 3.731 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.590 -0.309 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.941 0.413 3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.014 -0.991 4.102 1.00 0.00 H new ATOM 516 N GLN A 38 -6.931 2.264 1.655 1.00 0.00 N ATOM 517 CA GLN A 38 -6.879 3.669 1.267 1.00 0.00 C ATOM 518 C GLN A 38 -6.335 4.528 2.404 1.00 0.00 C ATOM 519 O GLN A 38 -5.409 5.316 2.213 1.00 0.00 O ATOM 520 CB GLN A 38 -8.269 4.160 0.860 1.00 0.00 C ATOM 521 CG GLN A 38 -8.641 3.814 -0.573 1.00 0.00 C ATOM 522 CD GLN A 38 -8.151 4.848 -1.568 1.00 0.00 C ATOM 523 OE1 GLN A 38 -8.912 5.707 -2.013 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.874 4.770 -1.922 1.00 0.00 N ATOM 0 H GLN A 38 -7.822 1.806 1.463 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.206 3.759 0.414 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.009 3.728 1.533 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.315 5.242 0.988 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.221 2.841 -0.829 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.724 3.724 -0.652 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.279 4.041 -1.528 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.488 5.439 -2.588 1.00 0.00 H new ATOM 533 N LYS A 39 -6.919 4.372 3.587 1.00 0.00 N ATOM 534 CA LYS A 39 -6.493 5.133 4.757 1.00 0.00 C ATOM 535 C LYS A 39 -4.972 5.152 4.869 1.00 0.00 C ATOM 536 O LYS A 39 -4.346 6.207 4.768 1.00 0.00 O ATOM 537 CB LYS A 39 -7.102 4.536 6.028 1.00 0.00 C ATOM 538 CG LYS A 39 -8.452 5.128 6.392 1.00 0.00 C ATOM 539 CD LYS A 39 -9.257 4.183 7.269 1.00 0.00 C ATOM 540 CE LYS A 39 -10.216 4.943 8.172 1.00 0.00 C ATOM 541 NZ LYS A 39 -11.345 5.539 7.406 1.00 0.00 N ATOM 0 H LYS A 39 -7.689 3.726 3.762 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.844 6.158 4.641 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.210 3.459 5.898 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.412 4.689 6.858 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.307 6.074 6.913 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.011 5.347 5.483 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -9.818 3.491 6.641 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.580 3.584 7.878 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -10.609 4.269 8.933 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.675 5.732 8.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.976 6.048 8.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.972 6.202 6.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.877 4.784 6.928 1.00 0.00 H new ATOM 555 N CYS A 40 -4.384 3.979 5.077 1.00 0.00 N ATOM 556 CA CYS A 40 -2.936 3.861 5.203 1.00 0.00 C ATOM 557 C CYS A 40 -2.233 4.514 4.016 1.00 0.00 C ATOM 558 O CYS A 40 -1.489 5.481 4.178 1.00 0.00 O ATOM 559 CB CYS A 40 -2.530 2.389 5.304 1.00 0.00 C ATOM 560 SG CYS A 40 -3.109 1.561 6.819 1.00 0.00 S ATOM 0 H CYS A 40 -4.888 3.096 5.162 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.631 4.378 6.113 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.922 1.855 4.438 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.443 2.319 5.257 1.00 0.00 H new ATOM 565 N ILE A 41 -2.473 3.977 2.825 1.00 0.00 N ATOM 566 CA ILE A 41 -1.864 4.508 1.611 1.00 0.00 C ATOM 567 C ILE A 41 -1.910 6.032 1.595 1.00 0.00 C ATOM 568 O ILE A 41 -0.957 6.688 1.172 1.00 0.00 O ATOM 569 CB ILE A 41 -2.564 3.970 0.349 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.468 2.444 0.297 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.951 4.588 -0.899 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.505 1.804 -0.598 1.00 0.00 C ATOM 0 H ILE A 41 -3.085 3.175 2.674 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.825 4.179 1.608 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.617 4.247 0.389 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.475 2.162 -0.052 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.576 2.047 1.306 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.456 4.199 -1.783 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.066 5.671 -0.863 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.891 4.337 -0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.377 0.722 -0.587 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.502 2.056 -0.237 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.384 2.173 -1.617 1.00 0.00 H new ATOM 584 N ASP A 42 -3.023 6.590 2.058 1.00 0.00 N ATOM 585 CA ASP A 42 -3.193 8.038 2.099 1.00 0.00 C ATOM 586 C ASP A 42 -2.265 8.664 3.135 1.00 0.00 C ATOM 587 O ASP A 42 -1.548 9.622 2.843 1.00 0.00 O ATOM 588 CB ASP A 42 -4.647 8.393 2.416 1.00 0.00 C ATOM 589 CG ASP A 42 -4.906 9.885 2.346 1.00 0.00 C ATOM 590 OD1 ASP A 42 -5.077 10.405 1.224 1.00 0.00 O ATOM 591 OD2 ASP A 42 -4.938 10.533 3.414 1.00 0.00 O ATOM 0 H ASP A 42 -3.821 6.062 2.410 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.935 8.438 1.118 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.305 7.880 1.715 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.898 8.030 3.413 1.00 0.00 H new ATOM 596 N LYS A 43 -2.285 8.119 4.346 1.00 0.00 N ATOM 597 CA LYS A 43 -1.446 8.623 5.427 1.00 0.00 C ATOM 598 C LYS A 43 0.030 8.554 5.047 1.00 0.00 C ATOM 599 O LYS A 43 0.746 9.553 5.119 1.00 0.00 O ATOM 600 CB LYS A 43 -1.692 7.823 6.707 1.00 0.00 C ATOM 601 CG LYS A 43 -3.107 7.952 7.243 1.00 0.00 C ATOM 602 CD LYS A 43 -3.231 9.112 8.216 1.00 0.00 C ATOM 603 CE LYS A 43 -4.570 9.094 8.938 1.00 0.00 C ATOM 604 NZ LYS A 43 -4.796 10.341 9.719 1.00 0.00 N ATOM 0 H LYS A 43 -2.874 7.327 4.604 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.710 9.666 5.602 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.480 6.771 6.514 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.991 8.154 7.473 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.799 8.096 6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.394 7.026 7.741 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.423 9.064 8.946 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.119 10.053 7.678 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.373 8.970 8.211 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.610 8.234 9.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.719 10.289 10.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.044 10.446 10.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.783 11.160 9.078 1.00 0.00 H new ATOM 618 N TRP A 44 0.477 7.371 4.641 1.00 0.00 N ATOM 619 CA TRP A 44 1.867 7.173 4.249 1.00 0.00 C ATOM 620 C TRP A 44 2.140 7.789 2.881 1.00 0.00 C ATOM 621 O TRP A 44 1.302 7.722 1.982 1.00 0.00 O ATOM 622 CB TRP A 44 2.205 5.682 4.226 1.00 0.00 C ATOM 623 CG TRP A 44 2.022 5.011 5.554 1.00 0.00 C ATOM 624 CD1 TRP A 44 1.011 4.165 5.913 1.00 0.00 C ATOM 625 CD2 TRP A 44 2.872 5.132 6.700 1.00 0.00 C ATOM 626 NE1 TRP A 44 1.182 3.753 7.213 1.00 0.00 N ATOM 627 CE2 TRP A 44 2.317 4.332 7.717 1.00 0.00 C ATOM 628 CE3 TRP A 44 4.049 5.837 6.965 1.00 0.00 C ATOM 629 CZ2 TRP A 44 2.899 4.220 8.977 1.00 0.00 C ATOM 630 CZ3 TRP A 44 4.625 5.725 8.216 1.00 0.00 C ATOM 631 CH2 TRP A 44 4.051 4.921 9.209 1.00 0.00 C ATOM 0 H TRP A 44 -0.103 6.535 4.575 1.00 0.00 H new ATOM 0 HA TRP A 44 2.500 7.671 4.984 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.577 5.186 3.486 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.238 5.556 3.903 1.00 0.00 H new ATOM 0 HD1 TRP A 44 0.197 3.864 5.270 1.00 0.00 H new ATOM 0 HE1 TRP A 44 0.564 3.119 7.720 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.500 6.458 6.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.457 3.602 9.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 5.534 6.267 8.432 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.527 4.853 10.176 1.00 0.00 H new ATOM 642 N SER A 45 3.316 8.390 2.731 1.00 0.00 N ATOM 643 CA SER A 45 3.697 9.021 1.473 1.00 0.00 C ATOM 644 C SER A 45 4.628 8.117 0.671 1.00 0.00 C ATOM 645 O SER A 45 5.798 7.949 1.017 1.00 0.00 O ATOM 646 CB SER A 45 4.377 10.366 1.738 1.00 0.00 C ATOM 647 OG SER A 45 3.429 11.354 2.101 1.00 0.00 O ATOM 0 H SER A 45 4.021 8.453 3.465 1.00 0.00 H new ATOM 0 HA SER A 45 2.791 9.188 0.890 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.113 10.254 2.534 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.917 10.686 0.847 1.00 0.00 H new ATOM 0 HG SER A 45 3.889 12.203 2.267 1.00 0.00 H new ATOM 653 N ASP A 46 4.101 7.537 -0.401 1.00 0.00 N ATOM 654 CA ASP A 46 4.883 6.650 -1.254 1.00 0.00 C ATOM 655 C ASP A 46 4.210 6.467 -2.610 1.00 0.00 C ATOM 656 O ASP A 46 3.019 6.167 -2.687 1.00 0.00 O ATOM 657 CB ASP A 46 5.072 5.292 -0.576 1.00 0.00 C ATOM 658 CG ASP A 46 6.201 4.489 -1.193 1.00 0.00 C ATOM 659 OD1 ASP A 46 5.953 3.790 -2.198 1.00 0.00 O ATOM 660 OD2 ASP A 46 7.333 4.561 -0.670 1.00 0.00 O ATOM 0 H ASP A 46 3.134 7.665 -0.700 1.00 0.00 H new ATOM 0 HA ASP A 46 5.860 7.107 -1.413 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.275 5.444 0.484 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.145 4.723 -0.645 1.00 0.00 H new ATOM 665 N ARG A 47 4.981 6.649 -3.677 1.00 0.00 N ATOM 666 CA ARG A 47 4.459 6.506 -5.031 1.00 0.00 C ATOM 667 C ARG A 47 5.068 5.291 -5.723 1.00 0.00 C ATOM 668 O ARG A 47 4.352 4.396 -6.173 1.00 0.00 O ATOM 669 CB ARG A 47 4.746 7.768 -5.847 1.00 0.00 C ATOM 670 CG ARG A 47 3.723 8.032 -6.940 1.00 0.00 C ATOM 671 CD ARG A 47 3.970 9.368 -7.623 1.00 0.00 C ATOM 672 NE ARG A 47 3.339 10.473 -6.908 1.00 0.00 N ATOM 673 CZ ARG A 47 3.732 11.738 -7.016 1.00 0.00 C ATOM 674 NH1 ARG A 47 4.748 12.055 -7.806 1.00 0.00 N ATOM 675 NH2 ARG A 47 3.107 12.688 -6.333 1.00 0.00 N ATOM 0 H ARG A 47 5.970 6.896 -3.630 1.00 0.00 H new ATOM 0 HA ARG A 47 3.381 6.362 -4.964 1.00 0.00 H new ATOM 0 HB2 ARG A 47 4.777 8.626 -5.175 1.00 0.00 H new ATOM 0 HB3 ARG A 47 5.734 7.681 -6.299 1.00 0.00 H new ATOM 0 HG2 ARG A 47 3.763 7.232 -7.679 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.721 8.021 -6.512 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.043 9.547 -7.692 1.00 0.00 H new ATOM 0 HD3 ARG A 47 3.587 9.330 -8.643 1.00 0.00 H new ATOM 0 HE ARG A 47 2.554 10.263 -6.292 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.231 11.327 -8.333 1.00 0.00 H new ATOM 0 HH12 ARG A 47 5.047 13.027 -7.887 1.00 0.00 H new ATOM 0 HH21 ARG A 47 2.324 12.448 -5.725 1.00 0.00 H new ATOM 0 HH22 ARG A 47 3.409 13.659 -6.416 1.00 0.00 H new ATOM 689 N HIS A 48 6.395 5.265 -5.805 1.00 0.00 N ATOM 690 CA HIS A 48 7.100 4.160 -6.442 1.00 0.00 C ATOM 691 C HIS A 48 6.504 2.820 -6.022 1.00 0.00 C ATOM 692 O HIS A 48 5.739 2.745 -5.060 1.00 0.00 O ATOM 693 CB HIS A 48 8.587 4.203 -6.087 1.00 0.00 C ATOM 694 CG HIS A 48 9.249 5.500 -6.437 1.00 0.00 C ATOM 695 ND1 HIS A 48 9.907 5.711 -7.630 1.00 0.00 N ATOM 696 CD2 HIS A 48 9.350 6.658 -5.743 1.00 0.00 C ATOM 697 CE1 HIS A 48 10.386 6.942 -7.655 1.00 0.00 C ATOM 698 NE2 HIS A 48 10.061 7.538 -6.522 1.00 0.00 N ATOM 0 H HIS A 48 7.003 5.997 -5.438 1.00 0.00 H new ATOM 0 HA HIS A 48 6.988 4.265 -7.521 1.00 0.00 H new ATOM 0 HB2 HIS A 48 8.702 4.022 -5.018 1.00 0.00 H new ATOM 0 HB3 HIS A 48 9.099 3.392 -6.604 1.00 0.00 H new ATOM 0 HD2 HIS A 48 8.947 6.853 -4.760 1.00 0.00 H new ATOM 0 HE1 HIS A 48 10.948 7.385 -8.464 1.00 0.00 H new ATOM 0 HE2 HIS A 48 10.299 8.496 -6.267 1.00 0.00 H new ATOM 706 N ARG A 49 6.858 1.765 -6.749 1.00 0.00 N ATOM 707 CA ARG A 49 6.356 0.429 -6.452 1.00 0.00 C ATOM 708 C ARG A 49 7.185 -0.232 -5.355 1.00 0.00 C ATOM 709 O ARG A 49 7.542 -1.405 -5.456 1.00 0.00 O ATOM 710 CB ARG A 49 6.375 -0.437 -7.713 1.00 0.00 C ATOM 711 CG ARG A 49 5.507 -1.681 -7.610 1.00 0.00 C ATOM 712 CD ARG A 49 5.809 -2.665 -8.730 1.00 0.00 C ATOM 713 NE ARG A 49 5.143 -3.948 -8.525 1.00 0.00 N ATOM 714 CZ ARG A 49 5.034 -4.879 -9.467 1.00 0.00 C ATOM 715 NH1 ARG A 49 5.543 -4.669 -10.673 1.00 0.00 N ATOM 716 NH2 ARG A 49 4.414 -6.022 -9.203 1.00 0.00 N ATOM 0 H ARG A 49 7.491 1.810 -7.548 1.00 0.00 H new ATOM 0 HA ARG A 49 5.329 0.524 -6.099 1.00 0.00 H new ATOM 0 HB2 ARG A 49 6.039 0.161 -8.560 1.00 0.00 H new ATOM 0 HB3 ARG A 49 7.402 -0.737 -7.922 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.673 -2.163 -6.646 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.455 -1.397 -7.648 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.491 -2.240 -9.682 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.886 -2.822 -8.794 1.00 0.00 H new ATOM 0 HE ARG A 49 4.739 -4.140 -7.608 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.020 -3.791 -10.880 1.00 0.00 H new ATOM 0 HH12 ARG A 49 5.458 -5.385 -11.394 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.021 -6.187 -8.276 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.331 -6.736 -9.927 1.00 0.00 H new ATOM 730 N ASN A 50 7.487 0.529 -4.309 1.00 0.00 N ATOM 731 CA ASN A 50 8.275 0.018 -3.193 1.00 0.00 C ATOM 732 C ASN A 50 7.371 -0.563 -2.110 1.00 0.00 C ATOM 733 O ASN A 50 6.150 -0.411 -2.158 1.00 0.00 O ATOM 734 CB ASN A 50 9.146 1.130 -2.605 1.00 0.00 C ATOM 735 CG ASN A 50 10.114 1.705 -3.620 1.00 0.00 C ATOM 736 OD1 ASN A 50 10.203 1.226 -4.751 1.00 0.00 O ATOM 737 ND2 ASN A 50 10.845 2.739 -3.221 1.00 0.00 N ATOM 0 H ASN A 50 7.198 1.502 -4.210 1.00 0.00 H new ATOM 0 HA ASN A 50 8.919 -0.777 -3.569 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.506 1.927 -2.226 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.705 0.739 -1.755 1.00 0.00 H new ATOM 0 HD21 ASN A 50 11.513 3.169 -3.861 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.739 3.104 -2.274 1.00 0.00 H new ATOM 744 N CYS A 51 7.979 -1.229 -1.134 1.00 0.00 N ATOM 745 CA CYS A 51 7.232 -1.833 -0.038 1.00 0.00 C ATOM 746 C CYS A 51 7.828 -1.439 1.310 1.00 0.00 C ATOM 747 O CYS A 51 8.994 -1.703 1.602 1.00 0.00 O ATOM 748 CB CYS A 51 7.222 -3.356 -0.178 1.00 0.00 C ATOM 749 SG CYS A 51 6.196 -4.211 1.061 1.00 0.00 S ATOM 0 H CYS A 51 8.989 -1.364 -1.080 1.00 0.00 H new ATOM 0 HA CYS A 51 6.207 -1.464 -0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.862 -3.616 -1.174 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.245 -3.724 -0.103 1.00 0.00 H new ATOM 754 N PRO A 52 7.009 -0.791 2.152 1.00 0.00 N ATOM 755 CA PRO A 52 7.433 -0.347 3.483 1.00 0.00 C ATOM 756 C PRO A 52 7.655 -1.514 4.440 1.00 0.00 C ATOM 757 O PRO A 52 8.684 -1.590 5.112 1.00 0.00 O ATOM 758 CB PRO A 52 6.263 0.518 3.958 1.00 0.00 C ATOM 759 CG PRO A 52 5.083 0.005 3.207 1.00 0.00 C ATOM 760 CD PRO A 52 5.606 -0.443 1.870 1.00 0.00 C ATOM 0 HA PRO A 52 8.386 0.181 3.452 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.116 0.429 5.034 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.439 1.573 3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.611 -0.822 3.738 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.327 0.782 3.090 1.00 0.00 H new ATOM 0 HD2 PRO A 52 5.049 -1.298 1.487 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.530 0.348 1.123 1.00 0.00 H new ATOM 768 N ILE A 53 6.684 -2.419 4.496 1.00 0.00 N ATOM 769 CA ILE A 53 6.776 -3.583 5.370 1.00 0.00 C ATOM 770 C ILE A 53 8.085 -4.333 5.152 1.00 0.00 C ATOM 771 O ILE A 53 8.808 -4.632 6.103 1.00 0.00 O ATOM 772 CB ILE A 53 5.599 -4.550 5.143 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.269 -3.838 5.393 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.732 -5.767 6.048 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.063 -4.632 4.941 1.00 0.00 C ATOM 0 H ILE A 53 5.825 -2.369 3.948 1.00 0.00 H new ATOM 0 HA ILE A 53 6.740 -3.212 6.394 1.00 0.00 H new ATOM 0 HB ILE A 53 5.620 -4.887 4.107 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.175 -3.625 6.458 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.277 -2.879 4.875 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.893 -6.441 5.876 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.665 -6.285 5.826 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.733 -5.447 7.090 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.155 -4.066 5.150 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.134 -4.823 3.870 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.030 -5.580 5.477 1.00 0.00 H new ATOM 787 N CYS A 54 8.387 -4.632 3.893 1.00 0.00 N ATOM 788 CA CYS A 54 9.610 -5.346 3.548 1.00 0.00 C ATOM 789 C CYS A 54 10.836 -4.464 3.770 1.00 0.00 C ATOM 790 O CYS A 54 11.870 -4.930 4.248 1.00 0.00 O ATOM 791 CB CYS A 54 9.561 -5.812 2.092 1.00 0.00 C ATOM 792 SG CYS A 54 8.351 -7.136 1.775 1.00 0.00 S ATOM 0 H CYS A 54 7.801 -4.390 3.094 1.00 0.00 H new ATOM 0 HA CYS A 54 9.688 -6.217 4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.324 -4.959 1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.551 -6.162 1.800 1.00 0.00 H new ATOM 797 N ARG A 55 10.710 -3.188 3.420 1.00 0.00 N ATOM 798 CA ARG A 55 11.807 -2.241 3.580 1.00 0.00 C ATOM 799 C ARG A 55 12.286 -2.203 5.028 1.00 0.00 C ATOM 800 O ARG A 55 13.426 -1.828 5.307 1.00 0.00 O ATOM 801 CB ARG A 55 11.370 -0.843 3.139 1.00 0.00 C ATOM 802 CG ARG A 55 12.464 0.205 3.263 1.00 0.00 C ATOM 803 CD ARG A 55 12.436 0.882 4.624 1.00 0.00 C ATOM 804 NE ARG A 55 13.635 1.681 4.863 1.00 0.00 N ATOM 805 CZ ARG A 55 13.817 2.900 4.368 1.00 0.00 C ATOM 806 NH1 ARG A 55 12.882 3.458 3.611 1.00 0.00 N ATOM 807 NH2 ARG A 55 14.936 3.564 4.630 1.00 0.00 N ATOM 0 H ARG A 55 9.860 -2.787 3.024 1.00 0.00 H new ATOM 0 HA ARG A 55 12.634 -2.571 2.951 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.036 -0.886 2.102 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.513 -0.534 3.737 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.436 -0.263 3.108 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.342 0.954 2.480 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.555 1.520 4.693 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.343 0.126 5.403 1.00 0.00 H new ATOM 0 HE ARG A 55 14.373 1.281 5.442 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.021 2.951 3.408 1.00 0.00 H new ATOM 0 HH12 ARG A 55 13.024 4.394 3.232 1.00 0.00 H new ATOM 0 HH21 ARG A 55 15.657 3.138 5.212 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.075 4.500 4.249 1.00 0.00 H new ATOM 821 N LEU A 56 11.409 -2.593 5.946 1.00 0.00 N ATOM 822 CA LEU A 56 11.741 -2.603 7.367 1.00 0.00 C ATOM 823 C LEU A 56 12.300 -3.959 7.785 1.00 0.00 C ATOM 824 O LEU A 56 13.227 -4.037 8.590 1.00 0.00 O ATOM 825 CB LEU A 56 10.504 -2.269 8.202 1.00 0.00 C ATOM 826 CG LEU A 56 9.852 -0.914 7.924 1.00 0.00 C ATOM 827 CD1 LEU A 56 8.388 -0.932 8.335 1.00 0.00 C ATOM 828 CD2 LEU A 56 10.599 0.196 8.650 1.00 0.00 C ATOM 0 H LEU A 56 10.462 -2.907 5.732 1.00 0.00 H new ATOM 0 HA LEU A 56 12.505 -1.846 7.542 1.00 0.00 H new ATOM 0 HB2 LEU A 56 9.759 -3.048 8.039 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.780 -2.307 9.256 1.00 0.00 H new ATOM 0 HG LEU A 56 9.905 -0.719 6.853 1.00 0.00 H new ATOM 0 HD11 LEU A 56 7.941 0.041 8.130 1.00 0.00 H new ATOM 0 HD12 LEU A 56 7.861 -1.701 7.770 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.312 -1.149 9.400 1.00 0.00 H new ATOM 0 HD21 LEU A 56 10.121 1.153 8.441 1.00 0.00 H new ATOM 0 HD22 LEU A 56 10.578 0.007 9.723 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.633 0.224 8.306 1.00 0.00 H new ATOM 840 N GLN A 57 11.731 -5.025 7.231 1.00 0.00 N ATOM 841 CA GLN A 57 12.174 -6.378 7.546 1.00 0.00 C ATOM 842 C GLN A 57 12.992 -6.964 6.399 1.00 0.00 C ATOM 843 O GLN A 57 12.665 -8.025 5.870 1.00 0.00 O ATOM 844 CB GLN A 57 10.972 -7.276 7.841 1.00 0.00 C ATOM 845 CG GLN A 57 11.274 -8.393 8.826 1.00 0.00 C ATOM 846 CD GLN A 57 12.070 -9.522 8.202 1.00 0.00 C ATOM 847 OE1 GLN A 57 11.617 -10.169 7.258 1.00 0.00 O ATOM 848 NE2 GLN A 57 13.265 -9.764 8.728 1.00 0.00 N ATOM 0 H GLN A 57 10.962 -4.978 6.562 1.00 0.00 H new ATOM 0 HA GLN A 57 12.807 -6.328 8.432 1.00 0.00 H new ATOM 0 HB2 GLN A 57 10.161 -6.665 8.236 1.00 0.00 H new ATOM 0 HB3 GLN A 57 10.617 -7.712 6.907 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.829 -7.986 9.672 1.00 0.00 H new ATOM 0 HG3 GLN A 57 10.338 -8.788 9.220 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.601 -9.202 9.510 1.00 0.00 H new ATOM 0 HE22 GLN A 57 13.847 -10.511 8.350 1.00 0.00 H new ATOM 857 N MET A 58 14.057 -6.264 6.021 1.00 0.00 N ATOM 858 CA MET A 58 14.921 -6.716 4.937 1.00 0.00 C ATOM 859 C MET A 58 15.232 -8.203 5.073 1.00 0.00 C ATOM 860 O MET A 58 15.607 -8.674 6.148 1.00 0.00 O ATOM 861 CB MET A 58 16.222 -5.911 4.924 1.00 0.00 C ATOM 862 CG MET A 58 16.020 -4.435 4.622 1.00 0.00 C ATOM 863 SD MET A 58 17.566 -3.585 4.248 1.00 0.00 S ATOM 864 CE MET A 58 17.245 -1.972 4.960 1.00 0.00 C ATOM 0 H MET A 58 14.342 -5.383 6.449 1.00 0.00 H new ATOM 0 HA MET A 58 14.394 -6.558 3.996 1.00 0.00 H new ATOM 0 HB2 MET A 58 16.712 -6.012 5.893 1.00 0.00 H new ATOM 0 HB3 MET A 58 16.896 -6.337 4.180 1.00 0.00 H new ATOM 0 HG2 MET A 58 15.339 -4.331 3.777 1.00 0.00 H new ATOM 0 HG3 MET A 58 15.543 -3.955 5.477 1.00 0.00 H new ATOM 0 HE1 MET A 58 18.112 -1.329 4.809 1.00 0.00 H new ATOM 0 HE2 MET A 58 16.375 -1.528 4.477 1.00 0.00 H new ATOM 0 HE3 MET A 58 17.053 -2.077 6.028 1.00 0.00 H new ATOM 874 N THR A 59 15.073 -8.940 3.978 1.00 0.00 N ATOM 875 CA THR A 59 15.334 -10.373 3.976 1.00 0.00 C ATOM 876 C THR A 59 16.621 -10.698 4.725 1.00 0.00 C ATOM 877 O THR A 59 17.457 -9.824 4.951 1.00 0.00 O ATOM 878 CB THR A 59 15.436 -10.924 2.541 1.00 0.00 C ATOM 879 OG1 THR A 59 15.575 -12.349 2.571 1.00 0.00 O ATOM 880 CG2 THR A 59 16.620 -10.310 1.808 1.00 0.00 C ATOM 0 H THR A 59 14.764 -8.567 3.080 1.00 0.00 H new ATOM 0 HA THR A 59 14.493 -10.848 4.481 1.00 0.00 H new ATOM 0 HB THR A 59 14.522 -10.660 2.009 1.00 0.00 H new ATOM 0 HG1 THR A 59 15.637 -12.691 1.655 1.00 0.00 H new ATOM 0 HG21 THR A 59 16.671 -10.714 0.797 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.497 -9.228 1.760 1.00 0.00 H new ATOM 0 HG23 THR A 59 17.541 -10.547 2.341 1.00 0.00 H new ATOM 888 N GLY A 60 16.775 -11.962 5.108 1.00 0.00 N ATOM 889 CA GLY A 60 17.964 -12.380 5.828 1.00 0.00 C ATOM 890 C GLY A 60 18.952 -13.110 4.940 1.00 0.00 C ATOM 891 O GLY A 60 19.379 -14.220 5.257 1.00 0.00 O ATOM 0 H GLY A 60 16.098 -12.704 4.932 1.00 0.00 H new ATOM 0 HA2 GLY A 60 18.448 -11.506 6.263 1.00 0.00 H new ATOM 0 HA3 GLY A 60 17.675 -13.029 6.655 1.00 0.00 H new ATOM 895 N ALA A 61 19.316 -12.486 3.825 1.00 0.00 N ATOM 896 CA ALA A 61 20.261 -13.083 2.889 1.00 0.00 C ATOM 897 C ALA A 61 21.507 -13.585 3.611 1.00 0.00 C ATOM 898 O ALA A 61 21.879 -13.064 4.662 1.00 0.00 O ATOM 899 CB ALA A 61 20.642 -12.079 1.811 1.00 0.00 C ATOM 0 H ALA A 61 18.971 -11.567 3.548 1.00 0.00 H new ATOM 0 HA ALA A 61 19.776 -13.939 2.419 1.00 0.00 H new ATOM 0 HB1 ALA A 61 21.348 -12.538 1.119 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.748 -11.772 1.267 1.00 0.00 H new ATOM 0 HB3 ALA A 61 21.103 -11.206 2.273 1.00 0.00 H new ATOM 905 N ASN A 62 22.147 -14.601 3.041 1.00 0.00 N ATOM 906 CA ASN A 62 23.350 -15.174 3.632 1.00 0.00 C ATOM 907 C ASN A 62 24.427 -14.108 3.816 1.00 0.00 C ATOM 908 O ASN A 62 24.714 -13.339 2.900 1.00 0.00 O ATOM 909 CB ASN A 62 23.884 -16.308 2.755 1.00 0.00 C ATOM 910 CG ASN A 62 24.815 -15.808 1.667 1.00 0.00 C ATOM 911 OD1 ASN A 62 24.488 -14.874 0.936 1.00 0.00 O ATOM 912 ND2 ASN A 62 25.983 -16.431 1.556 1.00 0.00 N ATOM 0 H ASN A 62 21.852 -15.044 2.171 1.00 0.00 H new ATOM 0 HA ASN A 62 23.088 -15.574 4.612 1.00 0.00 H new ATOM 0 HB2 ASN A 62 24.413 -17.028 3.379 1.00 0.00 H new ATOM 0 HB3 ASN A 62 23.047 -16.836 2.299 1.00 0.00 H new ATOM 0 HD21 ASN A 62 26.651 -16.139 0.842 1.00 0.00 H new ATOM 0 HD22 ASN A 62 26.212 -17.201 2.184 1.00 0.00 H new ATOM 919 N GLU A 63 25.018 -14.071 5.006 1.00 0.00 N ATOM 920 CA GLU A 63 26.062 -13.099 5.309 1.00 0.00 C ATOM 921 C GLU A 63 27.007 -13.633 6.383 1.00 0.00 C ATOM 922 O GLU A 63 26.591 -14.361 7.284 1.00 0.00 O ATOM 923 CB GLU A 63 25.443 -11.778 5.770 1.00 0.00 C ATOM 924 CG GLU A 63 24.769 -11.864 7.129 1.00 0.00 C ATOM 925 CD GLU A 63 23.323 -12.311 7.037 1.00 0.00 C ATOM 926 OE1 GLU A 63 22.486 -11.519 6.555 1.00 0.00 O ATOM 927 OE2 GLU A 63 23.029 -13.454 7.446 1.00 0.00 O ATOM 0 H GLU A 63 24.792 -14.702 5.775 1.00 0.00 H new ATOM 0 HA GLU A 63 26.635 -12.924 4.398 1.00 0.00 H new ATOM 0 HB2 GLU A 63 26.221 -11.015 5.807 1.00 0.00 H new ATOM 0 HB3 GLU A 63 24.711 -11.452 5.031 1.00 0.00 H new ATOM 0 HG2 GLU A 63 25.321 -12.560 7.760 1.00 0.00 H new ATOM 0 HG3 GLU A 63 24.814 -10.889 7.615 1.00 0.00 H new ATOM 934 N SER A 64 28.280 -13.266 6.278 1.00 0.00 N ATOM 935 CA SER A 64 29.285 -13.710 7.236 1.00 0.00 C ATOM 936 C SER A 64 29.110 -13.001 8.576 1.00 0.00 C ATOM 937 O SER A 64 28.907 -11.788 8.626 1.00 0.00 O ATOM 938 CB SER A 64 30.690 -13.452 6.690 1.00 0.00 C ATOM 939 OG SER A 64 31.672 -13.653 7.692 1.00 0.00 O ATOM 0 H SER A 64 28.640 -12.662 5.539 1.00 0.00 H new ATOM 0 HA SER A 64 29.154 -14.781 7.391 1.00 0.00 H new ATOM 0 HB2 SER A 64 30.884 -14.116 5.848 1.00 0.00 H new ATOM 0 HB3 SER A 64 30.755 -12.432 6.312 1.00 0.00 H new ATOM 0 HG SER A 64 32.561 -13.483 7.317 1.00 0.00 H new ATOM 945 N SER A 65 29.190 -13.767 9.659 1.00 0.00 N ATOM 946 CA SER A 65 29.036 -13.214 11.000 1.00 0.00 C ATOM 947 C SER A 65 29.804 -14.047 12.022 1.00 0.00 C ATOM 948 O SER A 65 29.904 -15.266 11.896 1.00 0.00 O ATOM 949 CB SER A 65 27.556 -13.153 11.383 1.00 0.00 C ATOM 950 OG SER A 65 27.084 -14.423 11.799 1.00 0.00 O ATOM 0 H SER A 65 29.361 -14.772 9.634 1.00 0.00 H new ATOM 0 HA SER A 65 29.445 -12.204 10.999 1.00 0.00 H new ATOM 0 HB2 SER A 65 27.414 -12.428 12.185 1.00 0.00 H new ATOM 0 HB3 SER A 65 26.971 -12.805 10.532 1.00 0.00 H new ATOM 0 HG SER A 65 26.136 -14.357 12.040 1.00 0.00 H new ATOM 956 N GLY A 66 30.345 -13.377 13.035 1.00 0.00 N ATOM 957 CA GLY A 66 31.097 -14.070 14.065 1.00 0.00 C ATOM 958 C GLY A 66 32.485 -14.465 13.602 1.00 0.00 C ATOM 959 O GLY A 66 32.728 -15.602 13.198 1.00 0.00 O ATOM 0 H GLY A 66 30.276 -12.367 13.161 1.00 0.00 H new ATOM 0 HA2 GLY A 66 31.179 -13.430 14.944 1.00 0.00 H new ATOM 0 HA3 GLY A 66 30.551 -14.963 14.370 1.00 0.00 H new ATOM 963 N PRO A 67 33.426 -13.510 13.656 1.00 0.00 N ATOM 964 CA PRO A 67 34.813 -13.740 13.242 1.00 0.00 C ATOM 965 C PRO A 67 35.557 -14.665 14.199 1.00 0.00 C ATOM 966 O PRO A 67 36.416 -15.443 13.783 1.00 0.00 O ATOM 967 CB PRO A 67 35.427 -12.339 13.266 1.00 0.00 C ATOM 968 CG PRO A 67 34.600 -11.579 14.244 1.00 0.00 C ATOM 969 CD PRO A 67 33.207 -12.131 14.127 1.00 0.00 C ATOM 0 HA PRO A 67 34.873 -14.229 12.270 1.00 0.00 H new ATOM 0 HB2 PRO A 67 36.473 -12.370 13.572 1.00 0.00 H new ATOM 0 HB3 PRO A 67 35.397 -11.877 12.279 1.00 0.00 H new ATOM 0 HG2 PRO A 67 34.984 -11.700 15.257 1.00 0.00 H new ATOM 0 HG3 PRO A 67 34.617 -10.512 14.023 1.00 0.00 H new ATOM 0 HD2 PRO A 67 32.685 -12.111 15.084 1.00 0.00 H new ATOM 0 HD3 PRO A 67 32.605 -11.557 13.423 1.00 0.00 H new ATOM 977 N SER A 68 35.223 -14.575 15.482 1.00 0.00 N ATOM 978 CA SER A 68 35.863 -15.401 16.499 1.00 0.00 C ATOM 979 C SER A 68 35.123 -16.725 16.668 1.00 0.00 C ATOM 980 O SER A 68 33.947 -16.840 16.321 1.00 0.00 O ATOM 981 CB SER A 68 35.912 -14.657 17.835 1.00 0.00 C ATOM 982 OG SER A 68 34.611 -14.478 18.367 1.00 0.00 O ATOM 0 H SER A 68 34.512 -13.938 15.842 1.00 0.00 H new ATOM 0 HA SER A 68 36.881 -15.612 16.172 1.00 0.00 H new ATOM 0 HB2 SER A 68 36.524 -15.215 18.543 1.00 0.00 H new ATOM 0 HB3 SER A 68 36.389 -13.686 17.697 1.00 0.00 H new ATOM 0 HG SER A 68 34.670 -14.002 19.221 1.00 0.00 H new ATOM 988 N SER A 69 35.820 -17.721 17.204 1.00 0.00 N ATOM 989 CA SER A 69 35.231 -19.038 17.416 1.00 0.00 C ATOM 990 C SER A 69 34.034 -18.953 18.358 1.00 0.00 C ATOM 991 O SER A 69 34.185 -19.001 19.578 1.00 0.00 O ATOM 992 CB SER A 69 36.275 -20.001 17.986 1.00 0.00 C ATOM 993 OG SER A 69 35.696 -21.257 18.294 1.00 0.00 O ATOM 0 H SER A 69 36.793 -17.641 17.499 1.00 0.00 H new ATOM 0 HA SER A 69 34.887 -19.414 16.452 1.00 0.00 H new ATOM 0 HB2 SER A 69 37.082 -20.136 17.265 1.00 0.00 H new ATOM 0 HB3 SER A 69 36.718 -19.571 18.884 1.00 0.00 H new ATOM 0 HG SER A 69 36.384 -21.855 18.655 1.00 0.00 H new ATOM 999 N GLY A 70 32.843 -18.825 17.781 1.00 0.00 N ATOM 1000 CA GLY A 70 31.636 -18.735 18.582 1.00 0.00 C ATOM 1001 C GLY A 70 30.617 -19.796 18.217 1.00 0.00 C ATOM 1002 O GLY A 70 30.869 -20.976 18.457 1.00 0.00 O ATOM 0 H GLY A 70 32.692 -18.782 16.773 1.00 0.00 H new ATOM 0 HA2 GLY A 70 31.895 -18.832 19.636 1.00 0.00 H new ATOM 0 HA3 GLY A 70 31.191 -17.748 18.453 1.00 0.00 H new TER 1006 GLY A 70 HETATM 1007 ZN ZN A 201 -4.776 0.065 6.600 1.00 0.00 ZN HETATM 1008 ZN ZN A 401 6.364 -6.528 1.040 1.00 0.00 ZN