USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 25 HIS : no HD1:sc= 0.265 K(o=0.59,f=-0.37) USER MOD Set 1.2: A 29 THR OG1 : rot 53:sc= 0.322 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= -0.102 (180deg=-0.453) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0563 USER MOD Single : A 24 HIS : no HD1:sc=-0.00554 X(o=-0.0055,f=-0.076) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.86 K(o=-1.9,f=-6!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 13:sc= 0.526 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.302 -30.877 -5.759 1.00 0.00 N ATOM 2 CA GLY A 1 -10.415 -30.316 -4.425 1.00 0.00 C ATOM 3 C GLY A 1 -9.085 -30.270 -3.700 1.00 0.00 C ATOM 4 O GLY A 1 -8.068 -29.887 -4.279 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.238 -30.886 -6.212 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.649 -30.298 -6.325 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.938 -31.849 -5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.824 -29.308 -4.492 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.122 -30.909 -3.844 1.00 0.00 H new ATOM 8 N SER A 2 -9.090 -30.662 -2.430 1.00 0.00 N ATOM 9 CA SER A 2 -7.875 -30.658 -1.624 1.00 0.00 C ATOM 10 C SER A 2 -7.115 -29.346 -1.792 1.00 0.00 C ATOM 11 O SER A 2 -5.889 -29.336 -1.899 1.00 0.00 O ATOM 12 CB SER A 2 -6.977 -31.834 -2.012 1.00 0.00 C ATOM 13 OG SER A 2 -6.137 -32.211 -0.935 1.00 0.00 O ATOM 0 H SER A 2 -9.922 -30.986 -1.937 1.00 0.00 H new ATOM 0 HA SER A 2 -8.163 -30.759 -0.578 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.592 -32.682 -2.311 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.368 -31.562 -2.874 1.00 0.00 H new ATOM 0 HG SER A 2 -5.574 -32.965 -1.208 1.00 0.00 H new ATOM 19 N SER A 3 -7.853 -28.241 -1.814 1.00 0.00 N ATOM 20 CA SER A 3 -7.251 -26.922 -1.972 1.00 0.00 C ATOM 21 C SER A 3 -6.480 -26.523 -0.718 1.00 0.00 C ATOM 22 O SER A 3 -6.903 -26.808 0.402 1.00 0.00 O ATOM 23 CB SER A 3 -8.328 -25.879 -2.277 1.00 0.00 C ATOM 24 OG SER A 3 -7.771 -24.578 -2.353 1.00 0.00 O ATOM 0 H SER A 3 -8.869 -28.233 -1.724 1.00 0.00 H new ATOM 0 HA SER A 3 -6.553 -26.967 -2.808 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.819 -26.123 -3.219 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.094 -25.905 -1.502 1.00 0.00 H new ATOM 0 HG SER A 3 -8.479 -23.930 -2.551 1.00 0.00 H new ATOM 30 N GLY A 4 -5.345 -25.859 -0.914 1.00 0.00 N ATOM 31 CA GLY A 4 -4.532 -25.430 0.209 1.00 0.00 C ATOM 32 C GLY A 4 -3.216 -24.818 -0.228 1.00 0.00 C ATOM 33 O GLY A 4 -2.410 -25.470 -0.891 1.00 0.00 O ATOM 0 H GLY A 4 -4.974 -25.610 -1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.089 -24.703 0.800 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.335 -26.283 0.858 1.00 0.00 H new ATOM 37 N SER A 5 -2.998 -23.560 0.144 1.00 0.00 N ATOM 38 CA SER A 5 -1.773 -22.857 -0.218 1.00 0.00 C ATOM 39 C SER A 5 -1.198 -22.114 0.983 1.00 0.00 C ATOM 40 O SER A 5 -1.830 -22.030 2.036 1.00 0.00 O ATOM 41 CB SER A 5 -2.042 -21.875 -1.360 1.00 0.00 C ATOM 42 OG SER A 5 -2.372 -22.560 -2.555 1.00 0.00 O ATOM 0 H SER A 5 -3.654 -23.007 0.696 1.00 0.00 H new ATOM 0 HA SER A 5 -1.043 -23.596 -0.549 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.857 -21.206 -1.084 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.162 -21.254 -1.525 1.00 0.00 H new ATOM 0 HG SER A 5 -2.541 -21.910 -3.269 1.00 0.00 H new ATOM 48 N SER A 6 0.006 -21.575 0.817 1.00 0.00 N ATOM 49 CA SER A 6 0.670 -20.841 1.888 1.00 0.00 C ATOM 50 C SER A 6 0.170 -19.401 1.950 1.00 0.00 C ATOM 51 O SER A 6 0.800 -18.490 1.415 1.00 0.00 O ATOM 52 CB SER A 6 2.186 -20.859 1.684 1.00 0.00 C ATOM 53 OG SER A 6 2.737 -22.108 2.063 1.00 0.00 O ATOM 0 H SER A 6 0.541 -21.633 -0.049 1.00 0.00 H new ATOM 0 HA SER A 6 0.433 -21.331 2.832 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.418 -20.658 0.638 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.644 -20.063 2.271 1.00 0.00 H new ATOM 0 HG SER A 6 3.707 -22.094 1.921 1.00 0.00 H new ATOM 59 N GLY A 7 -0.968 -19.204 2.609 1.00 0.00 N ATOM 60 CA GLY A 7 -1.534 -17.873 2.730 1.00 0.00 C ATOM 61 C GLY A 7 -2.995 -17.899 3.133 1.00 0.00 C ATOM 62 O GLY A 7 -3.873 -18.139 2.303 1.00 0.00 O ATOM 0 H GLY A 7 -1.508 -19.942 3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.967 -17.306 3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.432 -17.350 1.779 1.00 0.00 H new ATOM 66 N THR A 8 -3.259 -17.653 4.413 1.00 0.00 N ATOM 67 CA THR A 8 -4.623 -17.652 4.925 1.00 0.00 C ATOM 68 C THR A 8 -5.302 -16.309 4.680 1.00 0.00 C ATOM 69 O THR A 8 -4.857 -15.277 5.180 1.00 0.00 O ATOM 70 CB THR A 8 -4.657 -17.963 6.434 1.00 0.00 C ATOM 71 OG1 THR A 8 -3.916 -19.158 6.704 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.089 -18.127 6.920 1.00 0.00 C ATOM 0 H THR A 8 -2.545 -17.452 5.114 1.00 0.00 H new ATOM 0 HA THR A 8 -5.162 -18.432 4.388 1.00 0.00 H new ATOM 0 HB THR A 8 -4.203 -17.127 6.966 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.941 -19.348 7.665 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.088 -18.346 7.988 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.642 -17.206 6.739 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.564 -18.947 6.382 1.00 0.00 H new ATOM 80 N GLY A 9 -6.383 -16.330 3.907 1.00 0.00 N ATOM 81 CA GLY A 9 -7.106 -15.107 3.609 1.00 0.00 C ATOM 82 C GLY A 9 -6.185 -13.970 3.214 1.00 0.00 C ATOM 83 O GLY A 9 -5.653 -13.267 4.073 1.00 0.00 O ATOM 0 H GLY A 9 -6.771 -17.172 3.482 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.813 -15.295 2.801 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.689 -14.812 4.481 1.00 0.00 H new ATOM 87 N GLU A 10 -5.994 -13.790 1.911 1.00 0.00 N ATOM 88 CA GLU A 10 -5.128 -12.732 1.405 1.00 0.00 C ATOM 89 C GLU A 10 -5.664 -11.357 1.795 1.00 0.00 C ATOM 90 O GLU A 10 -6.648 -11.246 2.527 1.00 0.00 O ATOM 91 CB GLU A 10 -5.002 -12.829 -0.117 1.00 0.00 C ATOM 92 CG GLU A 10 -6.333 -12.744 -0.844 1.00 0.00 C ATOM 93 CD GLU A 10 -6.172 -12.706 -2.352 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.766 -11.650 -2.880 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.454 -13.734 -3.004 1.00 0.00 O ATOM 0 H GLU A 10 -6.427 -14.363 1.187 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.142 -12.860 1.853 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.352 -12.029 -0.471 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.517 -13.771 -0.374 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.948 -13.601 -0.569 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.865 -11.851 -0.516 1.00 0.00 H new ATOM 102 N LYS A 11 -5.009 -10.312 1.301 1.00 0.00 N ATOM 103 CA LYS A 11 -5.418 -8.944 1.596 1.00 0.00 C ATOM 104 C LYS A 11 -5.481 -8.108 0.321 1.00 0.00 C ATOM 105 O LYS A 11 -4.667 -8.260 -0.590 1.00 0.00 O ATOM 106 CB LYS A 11 -4.448 -8.303 2.591 1.00 0.00 C ATOM 107 CG LYS A 11 -3.046 -8.115 2.039 1.00 0.00 C ATOM 108 CD LYS A 11 -2.182 -9.341 2.282 1.00 0.00 C ATOM 109 CE LYS A 11 -1.652 -9.376 3.707 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.978 -10.667 4.017 1.00 0.00 N ATOM 0 H LYS A 11 -4.192 -10.386 0.694 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.414 -8.976 2.038 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.842 -7.334 2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.397 -8.923 3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.099 -7.913 0.969 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.584 -7.245 2.505 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.764 -10.242 2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.347 -9.343 1.582 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.950 -8.555 3.853 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.475 -9.219 4.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.631 -10.651 4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.655 -11.448 3.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.177 -10.805 3.368 1.00 0.00 H new ATOM 124 N PRO A 12 -6.468 -7.203 0.254 1.00 0.00 N ATOM 125 CA PRO A 12 -6.659 -6.324 -0.903 1.00 0.00 C ATOM 126 C PRO A 12 -5.558 -5.276 -1.023 1.00 0.00 C ATOM 127 O PRO A 12 -5.438 -4.602 -2.047 1.00 0.00 O ATOM 128 CB PRO A 12 -8.006 -5.654 -0.621 1.00 0.00 C ATOM 129 CG PRO A 12 -8.149 -5.698 0.861 1.00 0.00 C ATOM 130 CD PRO A 12 -7.474 -6.967 1.304 1.00 0.00 C ATOM 0 HA PRO A 12 -6.630 -6.876 -1.843 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.023 -4.628 -0.990 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.822 -6.183 -1.113 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.685 -4.827 1.324 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.199 -5.692 1.152 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.012 -6.855 2.285 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.181 -7.794 1.377 1.00 0.00 H new ATOM 138 N TYR A 13 -4.756 -5.145 0.027 1.00 0.00 N ATOM 139 CA TYR A 13 -3.665 -4.177 0.040 1.00 0.00 C ATOM 140 C TYR A 13 -2.463 -4.722 0.805 1.00 0.00 C ATOM 141 O TYR A 13 -2.581 -5.127 1.961 1.00 0.00 O ATOM 142 CB TYR A 13 -4.129 -2.862 0.667 1.00 0.00 C ATOM 143 CG TYR A 13 -5.523 -2.450 0.248 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.747 -1.827 -0.974 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.615 -2.684 1.074 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.018 -1.449 -1.360 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.890 -2.310 0.695 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.086 -1.692 -0.522 1.00 0.00 C ATOM 149 OH TYR A 13 -9.354 -1.318 -0.904 1.00 0.00 O ATOM 0 H TYR A 13 -4.840 -5.697 0.881 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.364 -3.993 -0.991 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.098 -2.956 1.753 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.429 -2.072 0.395 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.913 -1.635 -1.633 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.465 -3.166 2.029 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.175 -0.966 -2.313 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.729 -2.501 1.348 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.992 -1.562 -0.202 1.00 0.00 H new ATOM 159 N GLU A 14 -1.306 -4.727 0.150 1.00 0.00 N ATOM 160 CA GLU A 14 -0.081 -5.221 0.768 1.00 0.00 C ATOM 161 C GLU A 14 1.148 -4.581 0.129 1.00 0.00 C ATOM 162 O GLU A 14 1.375 -4.712 -1.074 1.00 0.00 O ATOM 163 CB GLU A 14 0.000 -6.744 0.643 1.00 0.00 C ATOM 164 CG GLU A 14 1.307 -7.328 1.155 1.00 0.00 C ATOM 165 CD GLU A 14 1.577 -8.718 0.612 1.00 0.00 C ATOM 166 OE1 GLU A 14 1.499 -8.899 -0.621 1.00 0.00 O ATOM 167 OE2 GLU A 14 1.867 -9.624 1.421 1.00 0.00 O ATOM 0 H GLU A 14 -1.191 -4.395 -0.808 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.102 -4.950 1.824 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.828 -7.190 1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.127 -7.022 -0.403 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.129 -6.668 0.878 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.282 -7.366 2.244 1.00 0.00 H new ATOM 174 N CYS A 15 1.937 -3.888 0.943 1.00 0.00 N ATOM 175 CA CYS A 15 3.143 -3.226 0.459 1.00 0.00 C ATOM 176 C CYS A 15 4.028 -4.202 -0.311 1.00 0.00 C ATOM 177 O CYS A 15 3.794 -5.411 -0.299 1.00 0.00 O ATOM 178 CB CYS A 15 3.924 -2.625 1.629 1.00 0.00 C ATOM 179 SG CYS A 15 5.125 -1.345 1.142 1.00 0.00 S ATOM 0 H CYS A 15 1.763 -3.770 1.941 1.00 0.00 H new ATOM 0 HA CYS A 15 2.842 -2.426 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.219 -2.195 2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.452 -3.425 2.148 1.00 0.00 H new ATOM 184 N ASP A 16 5.044 -3.669 -0.979 1.00 0.00 N ATOM 185 CA ASP A 16 5.966 -4.492 -1.754 1.00 0.00 C ATOM 186 C ASP A 16 7.382 -4.395 -1.195 1.00 0.00 C ATOM 187 O ASP A 16 8.166 -5.339 -1.294 1.00 0.00 O ATOM 188 CB ASP A 16 5.954 -4.065 -3.223 1.00 0.00 C ATOM 189 CG ASP A 16 4.758 -4.614 -3.975 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.673 -4.726 -3.366 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.906 -4.931 -5.174 1.00 0.00 O ATOM 0 H ASP A 16 5.251 -2.670 -1.000 1.00 0.00 H new ATOM 0 HA ASP A 16 5.636 -5.529 -1.683 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.948 -2.977 -3.282 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.870 -4.406 -3.705 1.00 0.00 H new ATOM 196 N VAL A 17 7.704 -3.247 -0.608 1.00 0.00 N ATOM 197 CA VAL A 17 9.026 -3.026 -0.033 1.00 0.00 C ATOM 198 C VAL A 17 9.176 -3.758 1.296 1.00 0.00 C ATOM 199 O VAL A 17 10.249 -4.268 1.619 1.00 0.00 O ATOM 200 CB VAL A 17 9.300 -1.526 0.185 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.638 -1.323 0.878 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.257 -0.779 -1.140 1.00 0.00 C ATOM 0 H VAL A 17 7.067 -2.455 -0.518 1.00 0.00 H new ATOM 0 HA VAL A 17 9.751 -3.420 -0.745 1.00 0.00 H new ATOM 0 HB VAL A 17 8.520 -1.121 0.829 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.814 -0.257 1.024 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.626 -1.824 1.846 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.434 -1.742 0.262 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.453 0.279 -0.968 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.015 -1.184 -1.811 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.272 -0.897 -1.592 1.00 0.00 H new ATOM 212 N CYS A 18 8.093 -3.805 2.065 1.00 0.00 N ATOM 213 CA CYS A 18 8.102 -4.474 3.360 1.00 0.00 C ATOM 214 C CYS A 18 7.096 -5.621 3.387 1.00 0.00 C ATOM 215 O CYS A 18 7.166 -6.501 4.245 1.00 0.00 O ATOM 216 CB CYS A 18 7.785 -3.476 4.475 1.00 0.00 C ATOM 217 SG CYS A 18 6.057 -2.900 4.488 1.00 0.00 S ATOM 0 H CYS A 18 7.197 -3.387 1.813 1.00 0.00 H new ATOM 0 HA CYS A 18 9.099 -4.885 3.522 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.010 -3.938 5.436 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.444 -2.613 4.374 1.00 0.00 H new ATOM 222 N ARG A 19 6.162 -5.604 2.442 1.00 0.00 N ATOM 223 CA ARG A 19 5.141 -6.641 2.358 1.00 0.00 C ATOM 224 C ARG A 19 4.207 -6.584 3.564 1.00 0.00 C ATOM 225 O ARG A 19 3.743 -7.614 4.052 1.00 0.00 O ATOM 226 CB ARG A 19 5.793 -8.022 2.270 1.00 0.00 C ATOM 227 CG ARG A 19 6.793 -8.152 1.132 1.00 0.00 C ATOM 228 CD ARG A 19 6.096 -8.218 -0.218 1.00 0.00 C ATOM 229 NE ARG A 19 6.905 -8.910 -1.218 1.00 0.00 N ATOM 230 CZ ARG A 19 6.919 -10.230 -1.367 1.00 0.00 C ATOM 231 NH1 ARG A 19 6.172 -10.996 -0.584 1.00 0.00 N ATOM 232 NH2 ARG A 19 7.682 -10.785 -2.300 1.00 0.00 N ATOM 0 H ARG A 19 6.091 -4.883 1.724 1.00 0.00 H new ATOM 0 HA ARG A 19 4.554 -6.465 1.457 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.297 -8.237 3.212 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.015 -8.775 2.146 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.477 -7.303 1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.395 -9.049 1.276 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.140 -8.730 -0.108 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.879 -7.207 -0.564 1.00 0.00 H new ATOM 0 HE ARG A 19 7.491 -8.349 -1.836 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.585 -10.572 0.134 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.184 -12.009 -0.700 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.258 -10.198 -2.903 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.692 -11.799 -2.414 1.00 0.00 H new ATOM 246 N LYS A 20 3.937 -5.373 4.039 1.00 0.00 N ATOM 247 CA LYS A 20 3.059 -5.180 5.186 1.00 0.00 C ATOM 248 C LYS A 20 1.601 -5.413 4.801 1.00 0.00 C ATOM 249 O LYS A 20 1.293 -5.697 3.645 1.00 0.00 O ATOM 250 CB LYS A 20 3.228 -3.768 5.752 1.00 0.00 C ATOM 251 CG LYS A 20 4.284 -3.671 6.840 1.00 0.00 C ATOM 252 CD LYS A 20 3.697 -3.948 8.214 1.00 0.00 C ATOM 253 CE LYS A 20 4.742 -4.513 9.163 1.00 0.00 C ATOM 254 NZ LYS A 20 5.200 -5.866 8.743 1.00 0.00 N ATOM 0 H LYS A 20 4.314 -4.510 3.647 1.00 0.00 H new ATOM 0 HA LYS A 20 3.336 -5.907 5.950 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.491 -3.089 4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.273 -3.430 6.153 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.085 -4.382 6.635 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.730 -2.676 6.828 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.288 -3.027 8.628 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.869 -4.651 8.122 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.596 -3.838 9.206 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.327 -4.566 10.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.539 -6.391 9.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.408 -6.381 8.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.973 -5.772 8.054 1.00 0.00 H new ATOM 268 N ALA A 21 0.709 -5.289 5.778 1.00 0.00 N ATOM 269 CA ALA A 21 -0.716 -5.482 5.540 1.00 0.00 C ATOM 270 C ALA A 21 -1.515 -4.251 5.956 1.00 0.00 C ATOM 271 O ALA A 21 -1.170 -3.574 6.925 1.00 0.00 O ATOM 272 CB ALA A 21 -1.213 -6.712 6.285 1.00 0.00 C ATOM 0 H ALA A 21 0.948 -5.056 6.742 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.863 -5.633 4.471 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.279 -6.844 6.099 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.672 -7.592 5.937 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.045 -6.582 7.354 1.00 0.00 H new ATOM 278 N PHE A 22 -2.582 -3.967 5.218 1.00 0.00 N ATOM 279 CA PHE A 22 -3.429 -2.816 5.510 1.00 0.00 C ATOM 280 C PHE A 22 -4.835 -3.021 4.954 1.00 0.00 C ATOM 281 O PHE A 22 -5.034 -3.068 3.740 1.00 0.00 O ATOM 282 CB PHE A 22 -2.816 -1.544 4.921 1.00 0.00 C ATOM 283 CG PHE A 22 -1.346 -1.404 5.195 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.898 -0.815 6.366 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.412 -1.863 4.280 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.454 -0.686 6.620 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.942 -1.736 4.528 1.00 0.00 C ATOM 288 CZ PHE A 22 1.376 -1.148 5.700 1.00 0.00 C ATOM 0 H PHE A 22 -2.881 -4.518 4.413 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.497 -2.711 6.593 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.979 -1.537 3.843 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.337 -0.677 5.327 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.614 -0.452 7.089 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.746 -2.325 3.363 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.790 -0.224 7.537 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.660 -2.096 3.806 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.433 -1.050 5.897 1.00 0.00 H new ATOM 298 N SER A 23 -5.808 -3.142 5.852 1.00 0.00 N ATOM 299 CA SER A 23 -7.196 -3.346 5.453 1.00 0.00 C ATOM 300 C SER A 23 -7.668 -2.222 4.535 1.00 0.00 C ATOM 301 O SER A 23 -8.347 -2.464 3.537 1.00 0.00 O ATOM 302 CB SER A 23 -8.097 -3.425 6.687 1.00 0.00 C ATOM 303 OG SER A 23 -8.194 -2.165 7.329 1.00 0.00 O ATOM 0 H SER A 23 -5.661 -3.102 6.861 1.00 0.00 H new ATOM 0 HA SER A 23 -7.257 -4.287 4.907 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.090 -3.765 6.395 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.700 -4.163 7.385 1.00 0.00 H new ATOM 0 HG SER A 23 -8.776 -2.242 8.113 1.00 0.00 H new ATOM 309 N HIS A 24 -7.303 -0.992 4.881 1.00 0.00 N ATOM 310 CA HIS A 24 -7.688 0.171 4.089 1.00 0.00 C ATOM 311 C HIS A 24 -6.501 0.702 3.290 1.00 0.00 C ATOM 312 O HIS A 24 -5.433 0.961 3.845 1.00 0.00 O ATOM 313 CB HIS A 24 -8.241 1.271 4.995 1.00 0.00 C ATOM 314 CG HIS A 24 -8.858 2.412 4.244 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.989 3.678 4.774 1.00 0.00 N ATOM 316 CD2 HIS A 24 -9.378 2.472 2.996 1.00 0.00 C ATOM 317 CE1 HIS A 24 -9.566 4.467 3.885 1.00 0.00 C ATOM 318 NE2 HIS A 24 -9.812 3.760 2.797 1.00 0.00 N ATOM 0 H HIS A 24 -6.741 -0.775 5.704 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.465 -0.138 3.390 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.987 0.840 5.662 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.436 1.653 5.622 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.440 1.659 2.288 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.797 5.513 4.024 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.252 4.113 1.947 1.00 0.00 H new ATOM 326 N HIS A 25 -6.696 0.861 1.985 1.00 0.00 N ATOM 327 CA HIS A 25 -5.641 1.361 1.110 1.00 0.00 C ATOM 328 C HIS A 25 -4.900 2.523 1.763 1.00 0.00 C ATOM 329 O HIS A 25 -3.684 2.471 1.948 1.00 0.00 O ATOM 330 CB HIS A 25 -6.229 1.804 -0.230 1.00 0.00 C ATOM 331 CG HIS A 25 -5.271 1.679 -1.375 1.00 0.00 C ATOM 332 ND1 HIS A 25 -3.926 1.964 -1.265 1.00 0.00 N ATOM 333 CD2 HIS A 25 -5.469 1.294 -2.657 1.00 0.00 C ATOM 334 CE1 HIS A 25 -3.339 1.763 -2.431 1.00 0.00 C ATOM 335 NE2 HIS A 25 -4.253 1.355 -3.293 1.00 0.00 N ATOM 0 H HIS A 25 -7.574 0.651 1.510 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.931 0.552 0.937 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -7.117 1.208 -0.443 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -6.553 2.842 -0.150 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.408 0.995 -3.098 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -2.290 1.908 -2.644 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.083 1.123 -4.272 1.00 0.00 H new ATOM 343 N ALA A 26 -5.639 3.572 2.108 1.00 0.00 N ATOM 344 CA ALA A 26 -5.052 4.746 2.741 1.00 0.00 C ATOM 345 C ALA A 26 -3.870 4.361 3.624 1.00 0.00 C ATOM 346 O ALA A 26 -2.748 4.821 3.412 1.00 0.00 O ATOM 347 CB ALA A 26 -6.102 5.488 3.555 1.00 0.00 C ATOM 0 H ALA A 26 -6.646 3.633 1.960 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.685 5.406 1.955 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.649 6.363 4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.913 5.806 2.900 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.497 4.828 4.327 1.00 0.00 H new ATOM 353 N SER A 27 -4.130 3.514 4.615 1.00 0.00 N ATOM 354 CA SER A 27 -3.088 3.070 5.534 1.00 0.00 C ATOM 355 C SER A 27 -1.808 2.727 4.779 1.00 0.00 C ATOM 356 O SER A 27 -0.709 3.093 5.198 1.00 0.00 O ATOM 357 CB SER A 27 -3.565 1.854 6.330 1.00 0.00 C ATOM 358 OG SER A 27 -4.496 2.232 7.330 1.00 0.00 O ATOM 0 H SER A 27 -5.053 3.122 4.802 1.00 0.00 H new ATOM 0 HA SER A 27 -2.875 3.886 6.224 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.024 1.131 5.656 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.710 1.360 6.792 1.00 0.00 H new ATOM 0 HG SER A 27 -4.787 1.437 7.823 1.00 0.00 H new ATOM 364 N LEU A 28 -1.958 2.023 3.662 1.00 0.00 N ATOM 365 CA LEU A 28 -0.814 1.630 2.846 1.00 0.00 C ATOM 366 C LEU A 28 -0.295 2.810 2.032 1.00 0.00 C ATOM 367 O LEU A 28 0.914 3.023 1.927 1.00 0.00 O ATOM 368 CB LEU A 28 -1.200 0.481 1.913 1.00 0.00 C ATOM 369 CG LEU A 28 -0.295 0.271 0.698 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.060 -0.269 1.128 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.953 -0.670 -0.301 1.00 0.00 C ATOM 0 H LEU A 28 -2.860 1.713 3.301 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.019 1.296 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.216 -0.442 2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.216 0.653 1.559 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.142 1.235 0.213 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.690 -0.412 0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.536 0.440 1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.926 -1.223 1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.295 -0.808 -1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.137 -1.634 0.174 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.899 -0.243 -0.634 1.00 0.00 H new ATOM 383 N THR A 29 -1.216 3.577 1.457 1.00 0.00 N ATOM 384 CA THR A 29 -0.852 4.736 0.652 1.00 0.00 C ATOM 385 C THR A 29 0.047 5.687 1.434 1.00 0.00 C ATOM 386 O THR A 29 1.078 6.133 0.931 1.00 0.00 O ATOM 387 CB THR A 29 -2.100 5.503 0.175 1.00 0.00 C ATOM 388 OG1 THR A 29 -2.779 4.752 -0.838 1.00 0.00 O ATOM 389 CG2 THR A 29 -1.719 6.871 -0.370 1.00 0.00 C ATOM 0 H THR A 29 -2.220 3.416 1.534 1.00 0.00 H new ATOM 0 HA THR A 29 -0.311 4.361 -0.217 1.00 0.00 H new ATOM 0 HB THR A 29 -2.763 5.642 1.029 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.957 3.846 -0.509 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.616 7.394 -0.701 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.229 7.451 0.412 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.038 6.750 -1.213 1.00 0.00 H new ATOM 397 N GLN A 30 -0.350 5.992 2.665 1.00 0.00 N ATOM 398 CA GLN A 30 0.421 6.891 3.515 1.00 0.00 C ATOM 399 C GLN A 30 1.673 6.199 4.044 1.00 0.00 C ATOM 400 O GLN A 30 2.733 6.815 4.163 1.00 0.00 O ATOM 401 CB GLN A 30 -0.436 7.383 4.683 1.00 0.00 C ATOM 402 CG GLN A 30 0.355 8.131 5.744 1.00 0.00 C ATOM 403 CD GLN A 30 -0.529 8.697 6.839 1.00 0.00 C ATOM 404 OE1 GLN A 30 -1.110 7.954 7.630 1.00 0.00 O ATOM 405 NE2 GLN A 30 -0.634 10.020 6.889 1.00 0.00 N ATOM 0 H GLN A 30 -1.201 5.630 3.096 1.00 0.00 H new ATOM 0 HA GLN A 30 0.727 7.746 2.913 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.220 8.036 4.298 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.931 6.529 5.145 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.089 7.458 6.186 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.910 8.943 5.274 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.134 10.597 6.213 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.214 10.459 7.604 1.00 0.00 H new ATOM 414 N HIS A 31 1.544 4.915 4.361 1.00 0.00 N ATOM 415 CA HIS A 31 2.666 4.138 4.878 1.00 0.00 C ATOM 416 C HIS A 31 3.815 4.112 3.875 1.00 0.00 C ATOM 417 O HIS A 31 4.970 4.337 4.236 1.00 0.00 O ATOM 418 CB HIS A 31 2.220 2.711 5.199 1.00 0.00 C ATOM 419 CG HIS A 31 3.321 1.701 5.088 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.088 1.303 6.162 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.780 1.006 4.021 1.00 0.00 C ATOM 422 CE1 HIS A 31 4.973 0.408 5.761 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.807 0.210 4.465 1.00 0.00 N ATOM 0 H HIS A 31 0.674 4.390 4.269 1.00 0.00 H new ATOM 0 HA HIS A 31 3.017 4.615 5.793 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.814 2.685 6.210 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.412 2.431 4.524 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.988 1.646 7.117 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.408 1.066 3.009 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.707 -0.079 6.386 1.00 0.00 H new ATOM 431 N GLN A 32 3.491 3.834 2.617 1.00 0.00 N ATOM 432 CA GLN A 32 4.497 3.776 1.563 1.00 0.00 C ATOM 433 C GLN A 32 5.564 4.847 1.770 1.00 0.00 C ATOM 434 O GLN A 32 6.728 4.653 1.422 1.00 0.00 O ATOM 435 CB GLN A 32 3.842 3.951 0.192 1.00 0.00 C ATOM 436 CG GLN A 32 3.190 2.684 -0.336 1.00 0.00 C ATOM 437 CD GLN A 32 4.200 1.682 -0.860 1.00 0.00 C ATOM 438 OE1 GLN A 32 5.060 1.205 -0.119 1.00 0.00 O ATOM 439 NE2 GLN A 32 4.102 1.358 -2.144 1.00 0.00 N ATOM 0 H GLN A 32 2.539 3.645 2.302 1.00 0.00 H new ATOM 0 HA GLN A 32 4.976 2.798 1.606 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.090 4.737 0.255 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.595 4.287 -0.521 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.605 2.222 0.460 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.494 2.943 -1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.374 1.778 -2.722 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.755 0.689 -2.553 1.00 0.00 H new ATOM 448 N ARG A 33 5.157 5.977 2.339 1.00 0.00 N ATOM 449 CA ARG A 33 6.078 7.080 2.591 1.00 0.00 C ATOM 450 C ARG A 33 7.330 6.589 3.312 1.00 0.00 C ATOM 451 O ARG A 33 8.452 6.895 2.909 1.00 0.00 O ATOM 452 CB ARG A 33 5.391 8.166 3.421 1.00 0.00 C ATOM 453 CG ARG A 33 4.300 8.909 2.669 1.00 0.00 C ATOM 454 CD ARG A 33 3.500 9.812 3.595 1.00 0.00 C ATOM 455 NE ARG A 33 4.244 11.014 3.964 1.00 0.00 N ATOM 456 CZ ARG A 33 3.740 11.989 4.712 1.00 0.00 C ATOM 457 NH1 ARG A 33 2.498 11.904 5.170 1.00 0.00 N ATOM 458 NH2 ARG A 33 4.479 13.051 5.005 1.00 0.00 N ATOM 0 H ARG A 33 4.197 6.153 2.634 1.00 0.00 H new ATOM 0 HA ARG A 33 6.375 7.500 1.630 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.960 7.711 4.313 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.140 8.882 3.758 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.747 9.506 1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.632 8.192 2.192 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.568 10.098 3.107 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.232 9.261 4.496 1.00 0.00 H new ATOM 0 HE ARG A 33 5.203 11.110 3.629 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.927 11.088 4.948 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.114 12.654 5.744 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.435 13.119 4.656 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.091 13.799 5.579 1.00 0.00 H new ATOM 472 N VAL A 34 7.130 5.825 4.381 1.00 0.00 N ATOM 473 CA VAL A 34 8.242 5.291 5.158 1.00 0.00 C ATOM 474 C VAL A 34 9.372 4.823 4.249 1.00 0.00 C ATOM 475 O VAL A 34 10.536 4.793 4.652 1.00 0.00 O ATOM 476 CB VAL A 34 7.792 4.116 6.047 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.876 4.606 7.158 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.104 3.048 5.210 1.00 0.00 C ATOM 0 H VAL A 34 6.208 5.562 4.729 1.00 0.00 H new ATOM 0 HA VAL A 34 8.602 6.100 5.793 1.00 0.00 H new ATOM 0 HB VAL A 34 8.675 3.672 6.507 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.569 3.762 7.775 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.407 5.332 7.774 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.995 5.076 6.722 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.793 2.226 5.854 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.229 3.477 4.721 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.796 2.676 4.455 1.00 0.00 H new ATOM 488 N HIS A 35 9.023 4.457 3.020 1.00 0.00 N ATOM 489 CA HIS A 35 10.010 3.991 2.052 1.00 0.00 C ATOM 490 C HIS A 35 10.376 5.101 1.071 1.00 0.00 C ATOM 491 O HIS A 35 9.824 5.180 -0.026 1.00 0.00 O ATOM 492 CB HIS A 35 9.474 2.778 1.290 1.00 0.00 C ATOM 493 CG HIS A 35 8.898 1.719 2.179 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.497 1.315 3.353 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.770 0.981 2.060 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.763 0.373 3.918 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.708 0.152 3.153 1.00 0.00 N ATOM 0 H HIS A 35 8.065 4.474 2.671 1.00 0.00 H new ATOM 0 HA HIS A 35 10.908 3.701 2.597 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.707 3.109 0.589 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.281 2.345 0.699 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.371 1.686 3.727 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.052 1.034 1.255 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.987 -0.131 4.847 1.00 0.00 H new ATOM 505 N SER A 36 11.309 5.957 1.475 1.00 0.00 N ATOM 506 CA SER A 36 11.745 7.066 0.635 1.00 0.00 C ATOM 507 C SER A 36 13.214 6.914 0.254 1.00 0.00 C ATOM 508 O SER A 36 14.080 6.783 1.118 1.00 0.00 O ATOM 509 CB SER A 36 11.528 8.397 1.356 1.00 0.00 C ATOM 510 OG SER A 36 11.905 9.490 0.536 1.00 0.00 O ATOM 0 H SER A 36 11.778 5.904 2.379 1.00 0.00 H new ATOM 0 HA SER A 36 11.148 7.055 -0.277 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.480 8.495 1.638 1.00 0.00 H new ATOM 0 HB3 SER A 36 12.109 8.413 2.278 1.00 0.00 H new ATOM 0 HG SER A 36 11.755 10.329 1.020 1.00 0.00 H new ATOM 516 N GLY A 37 13.488 6.932 -1.047 1.00 0.00 N ATOM 517 CA GLY A 37 14.853 6.795 -1.520 1.00 0.00 C ATOM 518 C GLY A 37 15.304 7.987 -2.340 1.00 0.00 C ATOM 519 O GLY A 37 14.942 8.117 -3.509 1.00 0.00 O ATOM 0 H GLY A 37 12.789 7.039 -1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.520 6.672 -0.666 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.937 5.891 -2.123 1.00 0.00 H new ATOM 523 N GLU A 38 16.096 8.861 -1.726 1.00 0.00 N ATOM 524 CA GLU A 38 16.595 10.050 -2.408 1.00 0.00 C ATOM 525 C GLU A 38 18.059 10.303 -2.059 1.00 0.00 C ATOM 526 O GLU A 38 18.513 9.977 -0.962 1.00 0.00 O ATOM 527 CB GLU A 38 15.752 11.271 -2.034 1.00 0.00 C ATOM 528 CG GLU A 38 14.328 11.212 -2.561 1.00 0.00 C ATOM 529 CD GLU A 38 13.733 12.588 -2.788 1.00 0.00 C ATOM 530 OE1 GLU A 38 14.119 13.244 -3.778 1.00 0.00 O ATOM 531 OE2 GLU A 38 12.882 13.008 -1.977 1.00 0.00 O ATOM 0 H GLU A 38 16.406 8.768 -0.759 1.00 0.00 H new ATOM 0 HA GLU A 38 16.519 9.880 -3.482 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.725 11.365 -0.948 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.236 12.168 -2.419 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.314 10.655 -3.498 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.705 10.663 -1.854 1.00 0.00 H new ATOM 538 N LYS A 39 18.793 10.885 -3.001 1.00 0.00 N ATOM 539 CA LYS A 39 20.205 11.184 -2.796 1.00 0.00 C ATOM 540 C LYS A 39 20.758 12.017 -3.947 1.00 0.00 C ATOM 541 O LYS A 39 20.280 11.950 -5.080 1.00 0.00 O ATOM 542 CB LYS A 39 21.007 9.887 -2.660 1.00 0.00 C ATOM 543 CG LYS A 39 20.817 8.930 -3.823 1.00 0.00 C ATOM 544 CD LYS A 39 21.795 9.219 -4.949 1.00 0.00 C ATOM 545 CE LYS A 39 22.077 7.974 -5.777 1.00 0.00 C ATOM 546 NZ LYS A 39 23.232 7.202 -5.242 1.00 0.00 N ATOM 0 H LYS A 39 18.433 11.159 -3.915 1.00 0.00 H new ATOM 0 HA LYS A 39 20.299 11.761 -1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 39 22.065 10.132 -2.571 1.00 0.00 H new ATOM 0 HB3 LYS A 39 20.717 9.386 -1.737 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.951 7.905 -3.477 1.00 0.00 H new ATOM 0 HG3 LYS A 39 19.796 9.009 -4.197 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.390 10.001 -5.592 1.00 0.00 H new ATOM 0 HD3 LYS A 39 22.728 9.600 -4.533 1.00 0.00 H new ATOM 0 HE2 LYS A 39 21.191 7.339 -5.791 1.00 0.00 H new ATOM 0 HE3 LYS A 39 22.279 8.262 -6.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 23.392 6.362 -5.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 24.083 7.799 -5.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.029 6.905 -4.266 1.00 0.00 H new ATOM 560 N PRO A 40 21.791 12.822 -3.654 1.00 0.00 N ATOM 561 CA PRO A 40 22.432 13.683 -4.652 1.00 0.00 C ATOM 562 C PRO A 40 23.221 12.884 -5.685 1.00 0.00 C ATOM 563 O PRO A 40 23.198 11.654 -5.681 1.00 0.00 O ATOM 564 CB PRO A 40 23.373 14.554 -3.817 1.00 0.00 C ATOM 565 CG PRO A 40 23.661 13.743 -2.601 1.00 0.00 C ATOM 566 CD PRO A 40 22.411 12.953 -2.325 1.00 0.00 C ATOM 0 HA PRO A 40 21.703 14.252 -5.229 1.00 0.00 H new ATOM 0 HB2 PRO A 40 24.287 14.786 -4.364 1.00 0.00 H new ATOM 0 HB3 PRO A 40 22.907 15.504 -3.558 1.00 0.00 H new ATOM 0 HG2 PRO A 40 24.512 13.082 -2.765 1.00 0.00 H new ATOM 0 HG3 PRO A 40 23.913 14.383 -1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 40 22.638 11.980 -1.890 1.00 0.00 H new ATOM 0 HD3 PRO A 40 21.755 13.470 -1.625 1.00 0.00 H new ATOM 574 N SER A 41 23.917 13.593 -6.568 1.00 0.00 N ATOM 575 CA SER A 41 24.711 12.950 -7.608 1.00 0.00 C ATOM 576 C SER A 41 25.656 11.914 -7.009 1.00 0.00 C ATOM 577 O SER A 41 25.795 10.808 -7.529 1.00 0.00 O ATOM 578 CB SER A 41 25.510 13.995 -8.389 1.00 0.00 C ATOM 579 OG SER A 41 24.650 14.932 -9.015 1.00 0.00 O ATOM 0 H SER A 41 23.947 14.612 -6.584 1.00 0.00 H new ATOM 0 HA SER A 41 24.028 12.442 -8.289 1.00 0.00 H new ATOM 0 HB2 SER A 41 26.191 14.515 -7.715 1.00 0.00 H new ATOM 0 HB3 SER A 41 26.123 13.500 -9.142 1.00 0.00 H new ATOM 0 HG SER A 41 25.185 15.590 -9.506 1.00 0.00 H new ATOM 585 N GLY A 42 26.306 12.281 -5.908 1.00 0.00 N ATOM 586 CA GLY A 42 27.231 11.374 -5.254 1.00 0.00 C ATOM 587 C GLY A 42 27.552 11.797 -3.835 1.00 0.00 C ATOM 588 O GLY A 42 28.563 12.449 -3.572 1.00 0.00 O ATOM 0 H GLY A 42 26.208 13.191 -5.457 1.00 0.00 H new ATOM 0 HA2 GLY A 42 26.805 10.371 -5.243 1.00 0.00 H new ATOM 0 HA3 GLY A 42 28.154 11.322 -5.832 1.00 0.00 H new ATOM 592 N PRO A 43 26.677 11.423 -2.889 1.00 0.00 N ATOM 593 CA PRO A 43 26.850 11.758 -1.473 1.00 0.00 C ATOM 594 C PRO A 43 28.010 11.001 -0.836 1.00 0.00 C ATOM 595 O PRO A 43 28.185 9.805 -1.068 1.00 0.00 O ATOM 596 CB PRO A 43 25.522 11.331 -0.842 1.00 0.00 C ATOM 597 CG PRO A 43 24.997 10.271 -1.747 1.00 0.00 C ATOM 598 CD PRO A 43 25.450 10.645 -3.131 1.00 0.00 C ATOM 0 HA PRO A 43 27.086 12.812 -1.330 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.668 10.952 0.169 1.00 0.00 H new ATOM 0 HB3 PRO A 43 24.830 12.170 -0.771 1.00 0.00 H new ATOM 0 HG2 PRO A 43 25.380 9.291 -1.463 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.910 10.216 -1.694 1.00 0.00 H new ATOM 0 HD2 PRO A 43 25.647 9.764 -3.741 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.697 11.234 -3.655 1.00 0.00 H new ATOM 606 N SER A 44 28.801 11.705 -0.032 1.00 0.00 N ATOM 607 CA SER A 44 29.947 11.099 0.636 1.00 0.00 C ATOM 608 C SER A 44 30.600 12.088 1.596 1.00 0.00 C ATOM 609 O SER A 44 31.180 13.089 1.175 1.00 0.00 O ATOM 610 CB SER A 44 30.970 10.620 -0.396 1.00 0.00 C ATOM 611 OG SER A 44 31.705 9.511 0.092 1.00 0.00 O ATOM 0 H SER A 44 28.669 12.696 0.172 1.00 0.00 H new ATOM 0 HA SER A 44 29.592 10.243 1.210 1.00 0.00 H new ATOM 0 HB2 SER A 44 30.459 10.344 -1.318 1.00 0.00 H new ATOM 0 HB3 SER A 44 31.653 11.434 -0.641 1.00 0.00 H new ATOM 0 HG SER A 44 32.351 9.223 -0.586 1.00 0.00 H new ATOM 617 N SER A 45 30.502 11.799 2.890 1.00 0.00 N ATOM 618 CA SER A 45 31.080 12.663 3.912 1.00 0.00 C ATOM 619 C SER A 45 30.827 14.132 3.588 1.00 0.00 C ATOM 620 O SER A 45 31.715 14.973 3.729 1.00 0.00 O ATOM 621 CB SER A 45 32.584 12.408 4.036 1.00 0.00 C ATOM 622 OG SER A 45 33.246 12.657 2.808 1.00 0.00 O ATOM 0 H SER A 45 30.028 10.973 3.255 1.00 0.00 H new ATOM 0 HA SER A 45 30.600 12.430 4.863 1.00 0.00 H new ATOM 0 HB2 SER A 45 33.002 13.047 4.814 1.00 0.00 H new ATOM 0 HB3 SER A 45 32.757 11.377 4.344 1.00 0.00 H new ATOM 0 HG SER A 45 32.642 13.134 2.202 1.00 0.00 H new ATOM 628 N GLY A 46 29.608 14.434 3.151 1.00 0.00 N ATOM 629 CA GLY A 46 29.259 15.802 2.813 1.00 0.00 C ATOM 630 C GLY A 46 28.281 16.411 3.798 1.00 0.00 C ATOM 631 O GLY A 46 28.117 15.871 4.891 1.00 0.00 O ATOM 0 H GLY A 46 28.856 13.756 3.025 1.00 0.00 H new ATOM 0 HA2 GLY A 46 30.165 16.408 2.783 1.00 0.00 H new ATOM 0 HA3 GLY A 46 28.826 15.827 1.813 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 181 6.112 -0.871 3.267 1.00 0.00 ZN