USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 316 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -97:sc= 0.0245 (180deg=0) USER MOD Single : A 2 SER OG : rot -3:sc= 0.96 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 14 ASN : amide:sc= 0.557 K(o=0.56,f=-0.37) USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= -0.139 (180deg=-0.686) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -158:sc= -0.0589 (180deg=-0.397) USER MOD Single : A 32 GLN :FLIP amide:sc= -2.41! C(o=-3.8!,f=-2.4!) USER MOD Single : A 36 SER OG : rot -82:sc= 0.781 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 32:sc= 0.322 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0221 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.294 -22.628 6.914 1.00 0.00 N ATOM 2 CA GLY A 1 12.928 -22.984 7.251 1.00 0.00 C ATOM 3 C GLY A 1 11.910 -22.120 6.533 1.00 0.00 C ATOM 4 O GLY A 1 12.183 -20.964 6.212 1.00 0.00 O ATOM 0 H1 GLY A 1 14.644 -23.262 6.168 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.323 -21.645 6.575 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.895 -22.721 7.758 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.755 -24.030 6.998 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.786 -22.889 8.328 1.00 0.00 H new ATOM 8 N SER A 2 10.733 -22.683 6.281 1.00 0.00 N ATOM 9 CA SER A 2 9.671 -21.958 5.592 1.00 0.00 C ATOM 10 C SER A 2 8.319 -22.624 5.824 1.00 0.00 C ATOM 11 O SER A 2 8.153 -23.819 5.580 1.00 0.00 O ATOM 12 CB SER A 2 9.965 -21.884 4.092 1.00 0.00 C ATOM 13 OG SER A 2 11.092 -21.065 3.832 1.00 0.00 O ATOM 0 H SER A 2 10.490 -23.638 6.543 1.00 0.00 H new ATOM 0 HA SER A 2 9.633 -20.947 5.998 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.143 -22.887 3.703 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.095 -21.488 3.567 1.00 0.00 H new ATOM 0 HG SER A 2 11.417 -20.679 4.672 1.00 0.00 H new ATOM 19 N SER A 3 7.355 -21.841 6.298 1.00 0.00 N ATOM 20 CA SER A 3 6.017 -22.355 6.569 1.00 0.00 C ATOM 21 C SER A 3 4.953 -21.339 6.163 1.00 0.00 C ATOM 22 O SER A 3 5.014 -20.172 6.548 1.00 0.00 O ATOM 23 CB SER A 3 5.870 -22.700 8.052 1.00 0.00 C ATOM 24 OG SER A 3 6.846 -23.645 8.455 1.00 0.00 O ATOM 0 H SER A 3 7.475 -20.849 6.502 1.00 0.00 H new ATOM 0 HA SER A 3 5.875 -23.260 5.978 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.967 -21.794 8.651 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.873 -23.100 8.239 1.00 0.00 H new ATOM 0 HG SER A 3 6.732 -23.848 9.407 1.00 0.00 H new ATOM 30 N GLY A 4 3.977 -21.793 5.382 1.00 0.00 N ATOM 31 CA GLY A 4 2.913 -20.912 4.937 1.00 0.00 C ATOM 32 C GLY A 4 1.829 -20.738 5.982 1.00 0.00 C ATOM 33 O GLY A 4 0.640 -20.772 5.664 1.00 0.00 O ATOM 0 H GLY A 4 3.904 -22.755 5.050 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.333 -19.937 4.688 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.472 -21.312 4.024 1.00 0.00 H new ATOM 37 N SER A 5 2.239 -20.554 7.233 1.00 0.00 N ATOM 38 CA SER A 5 1.293 -20.379 8.329 1.00 0.00 C ATOM 39 C SER A 5 0.459 -19.118 8.131 1.00 0.00 C ATOM 40 O SER A 5 0.993 -18.011 8.060 1.00 0.00 O ATOM 41 CB SER A 5 2.036 -20.309 9.665 1.00 0.00 C ATOM 42 OG SER A 5 1.169 -20.607 10.746 1.00 0.00 O ATOM 0 H SER A 5 3.219 -20.522 7.513 1.00 0.00 H new ATOM 0 HA SER A 5 0.623 -21.238 8.339 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.869 -21.011 9.659 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.459 -19.313 9.798 1.00 0.00 H new ATOM 0 HG SER A 5 1.667 -20.557 11.588 1.00 0.00 H new ATOM 48 N SER A 6 -0.856 -19.293 8.044 1.00 0.00 N ATOM 49 CA SER A 6 -1.766 -18.170 7.850 1.00 0.00 C ATOM 50 C SER A 6 -2.284 -17.653 9.189 1.00 0.00 C ATOM 51 O SER A 6 -3.129 -18.282 9.825 1.00 0.00 O ATOM 52 CB SER A 6 -2.940 -18.584 6.962 1.00 0.00 C ATOM 53 OG SER A 6 -3.676 -17.454 6.528 1.00 0.00 O ATOM 0 H SER A 6 -1.315 -20.202 8.105 1.00 0.00 H new ATOM 0 HA SER A 6 -1.214 -17.368 7.359 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.569 -19.134 6.097 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.595 -19.259 7.512 1.00 0.00 H new ATOM 0 HG SER A 6 -4.420 -17.746 5.961 1.00 0.00 H new ATOM 59 N GLY A 7 -1.769 -16.502 9.612 1.00 0.00 N ATOM 60 CA GLY A 7 -2.190 -15.920 10.872 1.00 0.00 C ATOM 61 C GLY A 7 -2.844 -14.564 10.695 1.00 0.00 C ATOM 62 O GLY A 7 -3.963 -14.340 11.158 1.00 0.00 O ATOM 0 H GLY A 7 -1.068 -15.963 9.104 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.889 -16.595 11.365 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.326 -15.820 11.529 1.00 0.00 H new ATOM 66 N THR A 8 -2.145 -13.655 10.022 1.00 0.00 N ATOM 67 CA THR A 8 -2.663 -12.313 9.787 1.00 0.00 C ATOM 68 C THR A 8 -3.813 -12.335 8.786 1.00 0.00 C ATOM 69 O THR A 8 -3.853 -13.177 7.890 1.00 0.00 O ATOM 70 CB THR A 8 -1.563 -11.369 9.267 1.00 0.00 C ATOM 71 OG1 THR A 8 -0.999 -11.893 8.059 1.00 0.00 O ATOM 72 CG2 THR A 8 -0.468 -11.189 10.308 1.00 0.00 C ATOM 0 H THR A 8 -1.219 -13.824 9.630 1.00 0.00 H new ATOM 0 HA THR A 8 -3.026 -11.942 10.746 1.00 0.00 H new ATOM 0 HB THR A 8 -2.014 -10.397 9.065 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.302 -11.286 7.734 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.298 -10.518 9.918 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.895 -10.763 11.216 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.021 -12.156 10.537 1.00 0.00 H new ATOM 80 N GLY A 9 -4.747 -11.402 8.944 1.00 0.00 N ATOM 81 CA GLY A 9 -5.885 -11.332 8.046 1.00 0.00 C ATOM 82 C GLY A 9 -5.482 -10.992 6.625 1.00 0.00 C ATOM 83 O GLY A 9 -4.296 -10.970 6.298 1.00 0.00 O ATOM 0 H GLY A 9 -4.736 -10.694 9.678 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.409 -12.288 8.053 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.586 -10.582 8.411 1.00 0.00 H new ATOM 87 N GLU A 10 -6.472 -10.727 5.778 1.00 0.00 N ATOM 88 CA GLU A 10 -6.213 -10.388 4.384 1.00 0.00 C ATOM 89 C GLU A 10 -6.770 -9.008 4.046 1.00 0.00 C ATOM 90 O GLU A 10 -7.930 -8.871 3.660 1.00 0.00 O ATOM 91 CB GLU A 10 -6.829 -11.439 3.458 1.00 0.00 C ATOM 92 CG GLU A 10 -6.191 -12.812 3.586 1.00 0.00 C ATOM 93 CD GLU A 10 -4.853 -12.903 2.880 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.695 -12.254 1.824 1.00 0.00 O ATOM 95 OE2 GLU A 10 -3.964 -13.622 3.381 1.00 0.00 O ATOM 0 H GLU A 10 -7.460 -10.741 6.033 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.133 -10.371 4.236 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.894 -11.521 3.674 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.738 -11.100 2.426 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.057 -13.049 4.641 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.866 -13.562 3.174 1.00 0.00 H new ATOM 102 N LYS A 11 -5.933 -7.986 4.196 1.00 0.00 N ATOM 103 CA LYS A 11 -6.339 -6.616 3.908 1.00 0.00 C ATOM 104 C LYS A 11 -6.685 -6.450 2.431 1.00 0.00 C ATOM 105 O LYS A 11 -6.069 -7.054 1.553 1.00 0.00 O ATOM 106 CB LYS A 11 -5.225 -5.640 4.294 1.00 0.00 C ATOM 107 CG LYS A 11 -4.976 -5.563 5.790 1.00 0.00 C ATOM 108 CD LYS A 11 -3.680 -4.835 6.102 1.00 0.00 C ATOM 109 CE LYS A 11 -3.414 -4.788 7.599 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.869 -6.078 8.106 1.00 0.00 N ATOM 0 H LYS A 11 -4.969 -8.082 4.516 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.228 -6.395 4.499 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.303 -5.939 3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.480 -4.647 3.925 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.808 -5.050 6.272 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.938 -6.570 6.206 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.851 -5.334 5.600 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.728 -3.820 5.708 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.710 -3.985 7.818 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.339 -4.553 8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.701 -6.006 9.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.552 -6.840 7.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.973 -6.290 7.623 1.00 0.00 H new ATOM 124 N PRO A 12 -7.694 -5.613 2.149 1.00 0.00 N ATOM 125 CA PRO A 12 -8.143 -5.347 0.779 1.00 0.00 C ATOM 126 C PRO A 12 -7.123 -4.543 -0.020 1.00 0.00 C ATOM 127 O PRO A 12 -6.957 -4.753 -1.222 1.00 0.00 O ATOM 128 CB PRO A 12 -9.426 -4.535 0.978 1.00 0.00 C ATOM 129 CG PRO A 12 -9.264 -3.891 2.311 1.00 0.00 C ATOM 130 CD PRO A 12 -8.474 -4.860 3.146 1.00 0.00 C ATOM 0 HA PRO A 12 -8.287 -6.267 0.212 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.549 -3.791 0.191 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.308 -5.175 0.952 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.744 -2.937 2.223 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.233 -3.685 2.765 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.827 -4.344 3.856 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.125 -5.515 3.725 1.00 0.00 H new ATOM 138 N TYR A 13 -6.441 -3.624 0.655 1.00 0.00 N ATOM 139 CA TYR A 13 -5.438 -2.788 0.007 1.00 0.00 C ATOM 140 C TYR A 13 -4.050 -3.410 0.127 1.00 0.00 C ATOM 141 O TYR A 13 -3.641 -3.840 1.205 1.00 0.00 O ATOM 142 CB TYR A 13 -5.436 -1.388 0.623 1.00 0.00 C ATOM 143 CG TYR A 13 -6.795 -0.726 0.626 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.664 -0.885 1.699 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.211 0.057 -0.444 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.908 -0.283 1.706 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.452 0.664 -0.444 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.297 0.491 0.632 1.00 0.00 C ATOM 149 OH TYR A 13 -10.534 1.093 0.635 1.00 0.00 O ATOM 0 H TYR A 13 -6.565 -3.439 1.651 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.693 -2.713 -1.050 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.070 -1.452 1.648 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.736 -0.759 0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.362 -1.489 2.542 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.553 0.193 -1.290 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.572 -0.418 2.547 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.759 1.271 -1.283 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.652 1.603 -0.194 1.00 0.00 H new ATOM 159 N ASN A 14 -3.330 -3.454 -0.989 1.00 0.00 N ATOM 160 CA ASN A 14 -1.987 -4.024 -1.011 1.00 0.00 C ATOM 161 C ASN A 14 -1.119 -3.329 -2.055 1.00 0.00 C ATOM 162 O ASN A 14 -1.334 -3.481 -3.258 1.00 0.00 O ATOM 163 CB ASN A 14 -2.052 -5.524 -1.302 1.00 0.00 C ATOM 164 CG ASN A 14 -3.131 -5.872 -2.309 1.00 0.00 C ATOM 165 OD1 ASN A 14 -4.172 -6.424 -1.954 1.00 0.00 O ATOM 166 ND2 ASN A 14 -2.885 -5.550 -3.574 1.00 0.00 N ATOM 0 H ASN A 14 -3.654 -3.102 -1.890 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.538 -3.871 -0.030 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.086 -5.860 -1.678 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.238 -6.064 -0.373 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.573 -5.760 -4.297 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.008 -5.093 -3.823 1.00 0.00 H new ATOM 173 N CYS A 15 -0.137 -2.566 -1.587 1.00 0.00 N ATOM 174 CA CYS A 15 0.766 -1.848 -2.479 1.00 0.00 C ATOM 175 C CYS A 15 1.431 -2.803 -3.465 1.00 0.00 C ATOM 176 O CYS A 15 1.725 -3.952 -3.133 1.00 0.00 O ATOM 177 CB CYS A 15 1.833 -1.107 -1.670 1.00 0.00 C ATOM 178 SG CYS A 15 2.938 -0.066 -2.676 1.00 0.00 S ATOM 0 H CYS A 15 0.054 -2.429 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 15 0.179 -1.123 -3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.340 -0.482 -0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.434 -1.836 -1.127 1.00 0.00 H new ATOM 183 N LYS A 16 1.666 -2.320 -4.681 1.00 0.00 N ATOM 184 CA LYS A 16 2.298 -3.129 -5.716 1.00 0.00 C ATOM 185 C LYS A 16 3.784 -2.802 -5.831 1.00 0.00 C ATOM 186 O LYS A 16 4.607 -3.689 -6.055 1.00 0.00 O ATOM 187 CB LYS A 16 1.609 -2.899 -7.063 1.00 0.00 C ATOM 188 CG LYS A 16 0.120 -3.197 -7.043 1.00 0.00 C ATOM 189 CD LYS A 16 -0.150 -4.692 -7.023 1.00 0.00 C ATOM 190 CE LYS A 16 -0.230 -5.263 -8.431 1.00 0.00 C ATOM 191 NZ LYS A 16 -1.370 -4.689 -9.198 1.00 0.00 N ATOM 0 H LYS A 16 1.428 -1.372 -4.973 1.00 0.00 H new ATOM 0 HA LYS A 16 2.195 -4.177 -5.436 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.760 -1.863 -7.366 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.086 -3.525 -7.817 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.333 -2.733 -6.167 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.353 -2.753 -7.919 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.640 -5.198 -6.468 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.084 -4.887 -6.496 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.702 -5.060 -8.959 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.337 -6.346 -8.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.681 -5.370 -9.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.158 -4.487 -8.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.068 -3.808 -9.661 1.00 0.00 H new ATOM 205 N GLU A 17 4.118 -1.525 -5.675 1.00 0.00 N ATOM 206 CA GLU A 17 5.505 -1.083 -5.760 1.00 0.00 C ATOM 207 C GLU A 17 6.419 -2.000 -4.952 1.00 0.00 C ATOM 208 O GLU A 17 7.274 -2.690 -5.508 1.00 0.00 O ATOM 209 CB GLU A 17 5.636 0.357 -5.260 1.00 0.00 C ATOM 210 CG GLU A 17 5.235 1.398 -6.291 1.00 0.00 C ATOM 211 CD GLU A 17 6.128 1.380 -7.517 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.304 1.784 -7.399 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.652 0.964 -8.593 1.00 0.00 O ATOM 0 H GLU A 17 3.448 -0.779 -5.489 1.00 0.00 H new ATOM 0 HA GLU A 17 5.810 -1.126 -6.806 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.018 0.482 -4.371 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.668 0.535 -4.958 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.203 1.224 -6.595 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.270 2.388 -5.835 1.00 0.00 H new ATOM 220 N CYS A 18 6.233 -2.000 -3.636 1.00 0.00 N ATOM 221 CA CYS A 18 7.040 -2.829 -2.749 1.00 0.00 C ATOM 222 C CYS A 18 6.343 -4.156 -2.463 1.00 0.00 C ATOM 223 O CYS A 18 6.981 -5.208 -2.422 1.00 0.00 O ATOM 224 CB CYS A 18 7.315 -2.091 -1.437 1.00 0.00 C ATOM 225 SG CYS A 18 5.814 -1.650 -0.504 1.00 0.00 S ATOM 0 H CYS A 18 5.530 -1.435 -3.160 1.00 0.00 H new ATOM 0 HA CYS A 18 7.987 -3.036 -3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.951 -2.714 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.875 -1.182 -1.654 1.00 0.00 H new ATOM 230 N GLY A 19 5.030 -4.099 -2.266 1.00 0.00 N ATOM 231 CA GLY A 19 4.268 -5.302 -1.986 1.00 0.00 C ATOM 232 C GLY A 19 3.826 -5.385 -0.539 1.00 0.00 C ATOM 233 O GLY A 19 3.932 -6.437 0.092 1.00 0.00 O ATOM 0 H GLY A 19 4.480 -3.241 -2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.391 -5.332 -2.633 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.873 -6.176 -2.229 1.00 0.00 H new ATOM 237 N LYS A 20 3.328 -4.272 -0.010 1.00 0.00 N ATOM 238 CA LYS A 20 2.868 -4.221 1.373 1.00 0.00 C ATOM 239 C LYS A 20 1.345 -4.269 1.441 1.00 0.00 C ATOM 240 O LYS A 20 0.670 -4.338 0.414 1.00 0.00 O ATOM 241 CB LYS A 20 3.380 -2.952 2.056 1.00 0.00 C ATOM 242 CG LYS A 20 4.773 -3.097 2.646 1.00 0.00 C ATOM 243 CD LYS A 20 5.065 -2.007 3.663 1.00 0.00 C ATOM 244 CE LYS A 20 6.361 -2.276 4.411 1.00 0.00 C ATOM 245 NZ LYS A 20 6.345 -1.685 5.778 1.00 0.00 N ATOM 0 H LYS A 20 3.233 -3.393 -0.518 1.00 0.00 H new ATOM 0 HA LYS A 20 3.265 -5.092 1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.384 -2.137 1.333 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.686 -2.671 2.849 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.868 -4.074 3.121 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.513 -3.058 1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.129 -1.044 3.157 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.241 -1.940 4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.523 -3.352 4.482 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.198 -1.864 3.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.246 -1.890 6.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.216 -0.655 5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.562 -2.096 6.325 1.00 0.00 H new ATOM 259 N SER A 21 0.810 -4.231 2.657 1.00 0.00 N ATOM 260 CA SER A 21 -0.634 -4.272 2.859 1.00 0.00 C ATOM 261 C SER A 21 -1.100 -3.080 3.690 1.00 0.00 C ATOM 262 O SER A 21 -0.302 -2.425 4.360 1.00 0.00 O ATOM 263 CB SER A 21 -1.037 -5.577 3.549 1.00 0.00 C ATOM 264 OG SER A 21 -0.315 -5.761 4.754 1.00 0.00 O ATOM 0 H SER A 21 1.355 -4.172 3.517 1.00 0.00 H new ATOM 0 HA SER A 21 -1.114 -4.222 1.882 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.106 -5.565 3.760 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.854 -6.418 2.880 1.00 0.00 H new ATOM 0 HG SER A 21 -0.592 -6.601 5.176 1.00 0.00 H new ATOM 270 N PHE A 22 -2.399 -2.804 3.640 1.00 0.00 N ATOM 271 CA PHE A 22 -2.974 -1.691 4.386 1.00 0.00 C ATOM 272 C PHE A 22 -4.472 -1.892 4.596 1.00 0.00 C ATOM 273 O PHE A 22 -5.190 -2.293 3.679 1.00 0.00 O ATOM 274 CB PHE A 22 -2.724 -0.373 3.650 1.00 0.00 C ATOM 275 CG PHE A 22 -1.268 -0.023 3.526 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.511 -0.515 2.474 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.657 0.797 4.460 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.828 -0.195 2.358 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.682 1.121 4.349 1.00 0.00 C ATOM 280 CZ PHE A 22 1.426 0.625 3.296 1.00 0.00 C ATOM 0 H PHE A 22 -3.074 -3.336 3.090 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.490 -1.653 5.362 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.161 -0.434 2.653 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.239 0.431 4.175 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.973 -1.155 1.737 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.234 1.188 5.285 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.407 -0.586 1.534 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.146 1.761 5.085 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.472 0.877 3.206 1.00 0.00 H new ATOM 290 N ARG A 23 -4.936 -1.612 5.809 1.00 0.00 N ATOM 291 CA ARG A 23 -6.348 -1.764 6.141 1.00 0.00 C ATOM 292 C ARG A 23 -7.181 -0.663 5.491 1.00 0.00 C ATOM 293 O ARG A 23 -8.126 -0.941 4.753 1.00 0.00 O ATOM 294 CB ARG A 23 -6.543 -1.737 7.658 1.00 0.00 C ATOM 295 CG ARG A 23 -7.776 -2.492 8.127 1.00 0.00 C ATOM 296 CD ARG A 23 -8.997 -1.587 8.178 1.00 0.00 C ATOM 297 NE ARG A 23 -10.151 -2.257 8.772 1.00 0.00 N ATOM 298 CZ ARG A 23 -10.810 -3.247 8.180 1.00 0.00 C ATOM 299 NH1 ARG A 23 -10.431 -3.680 6.985 1.00 0.00 N ATOM 300 NH2 ARG A 23 -11.850 -3.807 8.784 1.00 0.00 N ATOM 0 H ARG A 23 -4.355 -1.279 6.578 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.684 -2.726 5.755 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.662 -2.164 8.137 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.614 -0.701 7.988 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.969 -3.328 7.455 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.592 -2.913 9.115 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.761 -0.692 8.754 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.248 -1.259 7.169 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.468 -1.948 9.691 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.631 -3.253 6.518 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.939 -4.440 6.533 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.144 -3.477 9.703 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.356 -4.567 8.329 1.00 0.00 H new ATOM 314 N TRP A 24 -6.823 0.585 5.770 1.00 0.00 N ATOM 315 CA TRP A 24 -7.538 1.727 5.213 1.00 0.00 C ATOM 316 C TRP A 24 -6.774 2.326 4.037 1.00 0.00 C ATOM 317 O TRP A 24 -5.548 2.247 3.977 1.00 0.00 O ATOM 318 CB TRP A 24 -7.759 2.791 6.289 1.00 0.00 C ATOM 319 CG TRP A 24 -8.910 2.486 7.199 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.850 2.233 8.540 1.00 0.00 C ATOM 321 CD2 TRP A 24 -10.292 2.400 6.834 1.00 0.00 C ATOM 322 NE1 TRP A 24 -10.111 1.994 9.030 1.00 0.00 N ATOM 323 CE2 TRP A 24 -11.013 2.092 8.004 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.990 2.556 5.633 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -12.397 1.936 8.005 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.363 2.400 5.636 1.00 0.00 C ATOM 327 CH2 TRP A 24 -13.055 2.093 6.816 1.00 0.00 C ATOM 0 H TRP A 24 -6.042 0.832 6.378 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.506 1.378 4.854 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.851 2.890 6.884 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.931 3.754 5.808 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.944 2.222 9.128 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.339 1.778 10.001 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.466 2.794 4.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.932 1.699 8.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.912 2.517 4.714 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -14.128 1.978 6.786 1.00 0.00 H new ATOM 338 N ALA A 25 -7.507 2.926 3.104 1.00 0.00 N ATOM 339 CA ALA A 25 -6.898 3.540 1.931 1.00 0.00 C ATOM 340 C ALA A 25 -5.841 4.563 2.334 1.00 0.00 C ATOM 341 O ALA A 25 -4.655 4.389 2.054 1.00 0.00 O ATOM 342 CB ALA A 25 -7.963 4.193 1.064 1.00 0.00 C ATOM 0 H ALA A 25 -8.524 3.000 3.138 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.407 2.756 1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.494 4.648 0.192 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.680 3.439 0.739 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.480 4.961 1.639 1.00 0.00 H new ATOM 348 N SER A 26 -6.279 5.631 2.993 1.00 0.00 N ATOM 349 CA SER A 26 -5.371 6.685 3.431 1.00 0.00 C ATOM 350 C SER A 26 -4.048 6.097 3.911 1.00 0.00 C ATOM 351 O SER A 26 -2.979 6.459 3.417 1.00 0.00 O ATOM 352 CB SER A 26 -6.013 7.508 4.550 1.00 0.00 C ATOM 353 OG SER A 26 -7.176 8.174 4.090 1.00 0.00 O ATOM 0 H SER A 26 -7.257 5.789 3.235 1.00 0.00 H new ATOM 0 HA SER A 26 -5.172 7.336 2.580 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.270 6.855 5.384 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.296 8.238 4.926 1.00 0.00 H new ATOM 0 HG SER A 26 -7.569 8.691 4.824 1.00 0.00 H new ATOM 359 N CYS A 27 -4.127 5.189 4.877 1.00 0.00 N ATOM 360 CA CYS A 27 -2.936 4.550 5.426 1.00 0.00 C ATOM 361 C CYS A 27 -1.969 4.158 4.315 1.00 0.00 C ATOM 362 O CYS A 27 -0.782 4.485 4.366 1.00 0.00 O ATOM 363 CB CYS A 27 -3.324 3.316 6.241 1.00 0.00 C ATOM 364 SG CYS A 27 -4.135 3.693 7.812 1.00 0.00 S ATOM 0 H CYS A 27 -5.003 4.878 5.297 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.438 5.266 6.080 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.988 2.693 5.642 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.428 2.728 6.439 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.426 2.585 8.427 1.00 0.00 H new ATOM 370 N LEU A 28 -2.482 3.454 3.312 1.00 0.00 N ATOM 371 CA LEU A 28 -1.662 3.015 2.188 1.00 0.00 C ATOM 372 C LEU A 28 -1.052 4.208 1.460 1.00 0.00 C ATOM 373 O LEU A 28 0.131 4.201 1.116 1.00 0.00 O ATOM 374 CB LEU A 28 -2.500 2.184 1.215 1.00 0.00 C ATOM 375 CG LEU A 28 -1.946 2.049 -0.204 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.593 1.355 -0.184 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.923 1.291 -1.090 1.00 0.00 C ATOM 0 H LEU A 28 -3.461 3.175 3.254 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.852 2.399 2.579 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.620 1.185 1.633 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.494 2.626 1.154 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.814 3.049 -0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.214 1.268 -1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.106 1.938 0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.700 0.361 0.250 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.511 1.205 -2.096 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.089 0.295 -0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.870 1.829 -1.131 1.00 0.00 H new ATOM 389 N LEU A 29 -1.865 5.233 1.229 1.00 0.00 N ATOM 390 CA LEU A 29 -1.405 6.436 0.544 1.00 0.00 C ATOM 391 C LEU A 29 -0.170 7.013 1.227 1.00 0.00 C ATOM 392 O LEU A 29 0.896 7.122 0.620 1.00 0.00 O ATOM 393 CB LEU A 29 -2.519 7.484 0.508 1.00 0.00 C ATOM 394 CG LEU A 29 -3.645 7.233 -0.496 1.00 0.00 C ATOM 395 CD1 LEU A 29 -4.812 8.172 -0.233 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.136 7.398 -1.920 1.00 0.00 C ATOM 0 H LEU A 29 -2.846 5.255 1.506 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.138 6.163 -0.477 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.956 7.554 1.504 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.072 8.453 0.287 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.995 6.208 -0.373 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.604 7.980 -0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.193 8.006 0.775 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.477 9.205 -0.328 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.951 7.216 -2.621 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.760 8.412 -2.057 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.332 6.685 -2.104 1.00 0.00 H new ATOM 408 N LYS A 30 -0.319 7.380 2.496 1.00 0.00 N ATOM 409 CA LYS A 30 0.785 7.942 3.264 1.00 0.00 C ATOM 410 C LYS A 30 2.093 7.226 2.943 1.00 0.00 C ATOM 411 O LYS A 30 3.153 7.849 2.875 1.00 0.00 O ATOM 412 CB LYS A 30 0.492 7.843 4.763 1.00 0.00 C ATOM 413 CG LYS A 30 1.615 8.373 5.639 1.00 0.00 C ATOM 414 CD LYS A 30 1.113 8.750 7.022 1.00 0.00 C ATOM 415 CE LYS A 30 0.425 10.106 7.015 1.00 0.00 C ATOM 416 NZ LYS A 30 1.381 11.212 6.729 1.00 0.00 N ATOM 0 H LYS A 30 -1.194 7.298 3.014 1.00 0.00 H new ATOM 0 HA LYS A 30 0.889 8.991 2.988 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.421 8.396 4.983 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.303 6.801 5.020 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.396 7.618 5.728 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.067 9.244 5.165 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.417 7.990 7.377 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.949 8.769 7.721 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.367 10.108 6.266 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.050 10.277 7.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.993 12.108 7.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.289 11.016 7.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.530 11.285 5.702 1.00 0.00 H new ATOM 430 N HIS A 31 2.011 5.914 2.744 1.00 0.00 N ATOM 431 CA HIS A 31 3.188 5.114 2.427 1.00 0.00 C ATOM 432 C HIS A 31 3.621 5.332 0.981 1.00 0.00 C ATOM 433 O HIS A 31 4.812 5.433 0.688 1.00 0.00 O ATOM 434 CB HIS A 31 2.903 3.631 2.668 1.00 0.00 C ATOM 435 CG HIS A 31 3.740 2.716 1.828 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.087 2.518 2.044 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.413 1.941 0.768 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.553 1.663 1.152 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.557 1.298 0.365 1.00 0.00 N ATOM 0 H HIS A 31 1.142 5.383 2.797 1.00 0.00 H new ATOM 0 HA HIS A 31 3.999 5.432 3.082 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.074 3.403 3.720 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.850 3.434 2.466 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.638 2.963 2.778 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.434 1.846 0.322 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.575 1.320 1.078 1.00 0.00 H new ATOM 447 N GLN A 32 2.645 5.403 0.081 1.00 0.00 N ATOM 448 CA GLN A 32 2.926 5.608 -1.335 1.00 0.00 C ATOM 449 C GLN A 32 3.992 6.682 -1.529 1.00 0.00 C ATOM 450 O GLN A 32 4.708 6.686 -2.530 1.00 0.00 O ATOM 451 CB GLN A 32 1.648 6.001 -2.079 1.00 0.00 C ATOM 452 CG GLN A 32 0.652 4.862 -2.220 1.00 0.00 C ATOM 453 CD GLN A 32 -0.284 5.048 -3.398 1.00 0.00 C ATOM 454 OE1 GLN A 32 -1.582 5.091 -3.122 1.00 0.00 O flip ATOM 455 NE2 GLN A 32 0.154 5.151 -4.544 1.00 0.00 N flip ATOM 0 H GLN A 32 1.654 5.322 0.307 1.00 0.00 H new ATOM 0 HA GLN A 32 3.302 4.670 -1.744 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.170 6.827 -1.552 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.913 6.366 -3.071 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.193 3.923 -2.336 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.066 4.781 -1.304 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.159 5.112 -4.711 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.489 5.275 -5.326 1.00 0.00 H new ATOM 464 N ARG A 33 4.091 7.591 -0.564 1.00 0.00 N ATOM 465 CA ARG A 33 5.069 8.671 -0.630 1.00 0.00 C ATOM 466 C ARG A 33 6.443 8.137 -1.024 1.00 0.00 C ATOM 467 O ARG A 33 7.099 8.679 -1.914 1.00 0.00 O ATOM 468 CB ARG A 33 5.156 9.390 0.717 1.00 0.00 C ATOM 469 CG ARG A 33 4.027 10.380 0.954 1.00 0.00 C ATOM 470 CD ARG A 33 4.072 10.949 2.363 1.00 0.00 C ATOM 471 NE ARG A 33 4.420 9.934 3.353 1.00 0.00 N ATOM 472 CZ ARG A 33 5.670 9.594 3.650 1.00 0.00 C ATOM 473 NH1 ARG A 33 6.685 10.186 3.035 1.00 0.00 N ATOM 474 NH2 ARG A 33 5.906 8.660 4.562 1.00 0.00 N ATOM 0 H ARG A 33 3.507 7.601 0.272 1.00 0.00 H new ATOM 0 HA ARG A 33 4.742 9.379 -1.392 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.151 8.648 1.516 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.108 9.917 0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.096 11.192 0.230 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.069 9.887 0.790 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.800 11.759 2.403 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.102 11.380 2.611 1.00 0.00 H new ATOM 0 HE ARG A 33 3.662 9.460 3.844 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.507 10.904 2.333 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.644 9.924 3.265 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.128 8.202 5.036 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.866 8.400 4.789 1.00 0.00 H new ATOM 488 N VAL A 34 6.872 7.072 -0.356 1.00 0.00 N ATOM 489 CA VAL A 34 8.168 6.464 -0.636 1.00 0.00 C ATOM 490 C VAL A 34 8.330 6.179 -2.125 1.00 0.00 C ATOM 491 O VAL A 34 9.437 6.234 -2.662 1.00 0.00 O ATOM 492 CB VAL A 34 8.354 5.153 0.149 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.040 5.363 1.623 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.485 4.051 -0.438 1.00 0.00 C ATOM 0 H VAL A 34 6.341 6.612 0.383 1.00 0.00 H new ATOM 0 HA VAL A 34 8.928 7.179 -0.320 1.00 0.00 H new ATOM 0 HB VAL A 34 9.396 4.845 0.064 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.177 4.425 2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.710 6.119 2.034 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.008 5.696 1.731 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.630 3.132 0.130 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.437 4.348 -0.387 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.764 3.883 -1.478 1.00 0.00 H new ATOM 504 N HIS A 35 7.219 5.875 -2.789 1.00 0.00 N ATOM 505 CA HIS A 35 7.238 5.582 -4.218 1.00 0.00 C ATOM 506 C HIS A 35 6.918 6.832 -5.032 1.00 0.00 C ATOM 507 O HIS A 35 6.432 6.742 -6.160 1.00 0.00 O ATOM 508 CB HIS A 35 6.236 4.475 -4.546 1.00 0.00 C ATOM 509 CG HIS A 35 6.375 3.264 -3.675 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.511 2.483 -3.648 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.513 2.702 -2.796 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.341 1.493 -2.791 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.137 1.603 -2.260 1.00 0.00 N ATOM 0 H HIS A 35 6.295 5.825 -2.361 1.00 0.00 H new ATOM 0 HA HIS A 35 8.240 5.244 -4.482 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.225 4.870 -4.446 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.361 4.180 -5.588 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.351 2.645 -4.203 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.519 3.053 -2.560 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.064 0.724 -2.563 1.00 0.00 H new ATOM 521 N SER A 36 7.192 7.997 -4.453 1.00 0.00 N ATOM 522 CA SER A 36 6.930 9.265 -5.124 1.00 0.00 C ATOM 523 C SER A 36 8.169 9.754 -5.866 1.00 0.00 C ATOM 524 O SER A 36 8.505 10.936 -5.826 1.00 0.00 O ATOM 525 CB SER A 36 6.480 10.318 -4.110 1.00 0.00 C ATOM 526 OG SER A 36 7.584 10.839 -3.392 1.00 0.00 O ATOM 0 H SER A 36 7.595 8.089 -3.521 1.00 0.00 H new ATOM 0 HA SER A 36 6.133 9.106 -5.850 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.963 11.127 -4.626 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.766 9.876 -3.415 1.00 0.00 H new ATOM 0 HG SER A 36 7.814 10.231 -2.659 1.00 0.00 H new ATOM 532 N GLY A 37 8.847 8.833 -6.545 1.00 0.00 N ATOM 533 CA GLY A 37 10.042 9.188 -7.287 1.00 0.00 C ATOM 534 C GLY A 37 10.859 7.975 -7.686 1.00 0.00 C ATOM 535 O GLY A 37 10.980 7.021 -6.918 1.00 0.00 O ATOM 0 H GLY A 37 8.589 7.847 -6.594 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.759 9.742 -8.182 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.657 9.854 -6.682 1.00 0.00 H new ATOM 539 N GLU A 38 11.420 8.011 -8.891 1.00 0.00 N ATOM 540 CA GLU A 38 12.227 6.904 -9.390 1.00 0.00 C ATOM 541 C GLU A 38 13.685 7.059 -8.966 1.00 0.00 C ATOM 542 O GLU A 38 14.370 7.993 -9.385 1.00 0.00 O ATOM 543 CB GLU A 38 12.134 6.823 -10.915 1.00 0.00 C ATOM 544 CG GLU A 38 12.414 5.436 -11.469 1.00 0.00 C ATOM 545 CD GLU A 38 12.197 5.352 -12.968 1.00 0.00 C ATOM 546 OE1 GLU A 38 11.026 5.358 -13.399 1.00 0.00 O ATOM 547 OE2 GLU A 38 13.200 5.280 -13.709 1.00 0.00 O ATOM 0 H GLU A 38 11.330 8.794 -9.539 1.00 0.00 H new ATOM 0 HA GLU A 38 11.838 5.981 -8.960 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.137 7.135 -11.227 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.840 7.529 -11.352 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.442 5.157 -11.238 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.768 4.713 -10.971 1.00 0.00 H new ATOM 554 N LYS A 39 14.153 6.138 -8.131 1.00 0.00 N ATOM 555 CA LYS A 39 15.529 6.170 -7.649 1.00 0.00 C ATOM 556 C LYS A 39 16.327 4.994 -8.203 1.00 0.00 C ATOM 557 O LYS A 39 15.841 3.866 -8.281 1.00 0.00 O ATOM 558 CB LYS A 39 15.556 6.143 -6.119 1.00 0.00 C ATOM 559 CG LYS A 39 16.958 6.111 -5.536 1.00 0.00 C ATOM 560 CD LYS A 39 17.491 7.512 -5.288 1.00 0.00 C ATOM 561 CE LYS A 39 16.975 8.081 -3.975 1.00 0.00 C ATOM 562 NZ LYS A 39 17.913 9.084 -3.398 1.00 0.00 N ATOM 0 H LYS A 39 13.599 5.359 -7.774 1.00 0.00 H new ATOM 0 HA LYS A 39 15.988 7.095 -7.998 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.034 7.021 -5.739 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.006 5.269 -5.770 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.951 5.552 -4.600 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.624 5.583 -6.218 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.581 7.490 -5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.196 8.165 -6.109 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.002 8.545 -4.138 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.826 7.270 -3.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.525 9.448 -2.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.834 8.635 -3.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.036 9.870 -4.068 1.00 0.00 H new ATOM 576 N PRO A 40 17.581 5.262 -8.595 1.00 0.00 N ATOM 577 CA PRO A 40 18.474 4.237 -9.146 1.00 0.00 C ATOM 578 C PRO A 40 18.914 3.225 -8.094 1.00 0.00 C ATOM 579 O PRO A 40 19.493 3.591 -7.071 1.00 0.00 O ATOM 580 CB PRO A 40 19.674 5.045 -9.647 1.00 0.00 C ATOM 581 CG PRO A 40 19.670 6.282 -8.818 1.00 0.00 C ATOM 582 CD PRO A 40 18.226 6.584 -8.530 1.00 0.00 C ATOM 0 HA PRO A 40 17.987 3.646 -9.922 1.00 0.00 H new ATOM 0 HB2 PRO A 40 20.604 4.490 -9.525 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.579 5.279 -10.707 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.229 6.134 -7.894 1.00 0.00 H new ATOM 0 HG3 PRO A 40 20.143 7.108 -9.348 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.100 7.045 -7.550 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.806 7.273 -9.263 1.00 0.00 H new ATOM 590 N SER A 41 18.637 1.951 -8.353 1.00 0.00 N ATOM 591 CA SER A 41 19.002 0.886 -7.427 1.00 0.00 C ATOM 592 C SER A 41 18.705 -0.484 -8.029 1.00 0.00 C ATOM 593 O SER A 41 17.585 -0.755 -8.461 1.00 0.00 O ATOM 594 CB SER A 41 18.247 1.049 -6.106 1.00 0.00 C ATOM 595 OG SER A 41 16.847 0.951 -6.303 1.00 0.00 O ATOM 0 H SER A 41 18.161 1.632 -9.197 1.00 0.00 H new ATOM 0 HA SER A 41 20.073 0.955 -7.237 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.573 0.284 -5.401 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.488 2.015 -5.662 1.00 0.00 H new ATOM 0 HG SER A 41 16.663 0.341 -7.048 1.00 0.00 H new ATOM 601 N GLY A 42 19.718 -1.345 -8.054 1.00 0.00 N ATOM 602 CA GLY A 42 19.546 -2.676 -8.606 1.00 0.00 C ATOM 603 C GLY A 42 20.703 -3.089 -9.494 1.00 0.00 C ATOM 604 O GLY A 42 21.404 -4.065 -9.223 1.00 0.00 O ATOM 0 H GLY A 42 20.654 -1.145 -7.702 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.443 -3.393 -7.792 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.620 -2.711 -9.181 1.00 0.00 H new ATOM 608 N PRO A 43 20.915 -2.337 -10.584 1.00 0.00 N ATOM 609 CA PRO A 43 21.993 -2.612 -11.538 1.00 0.00 C ATOM 610 C PRO A 43 23.372 -2.326 -10.952 1.00 0.00 C ATOM 611 O PRO A 43 23.666 -1.200 -10.554 1.00 0.00 O ATOM 612 CB PRO A 43 21.695 -1.656 -12.696 1.00 0.00 C ATOM 613 CG PRO A 43 20.924 -0.541 -12.077 1.00 0.00 C ATOM 614 CD PRO A 43 20.118 -1.160 -10.969 1.00 0.00 C ATOM 0 HA PRO A 43 22.020 -3.662 -11.831 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.614 -1.294 -13.157 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.119 -2.149 -13.479 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.593 0.228 -11.690 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.276 -0.061 -12.810 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.988 -0.472 -10.134 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.121 -1.443 -11.307 1.00 0.00 H new ATOM 622 N SER A 44 24.214 -3.354 -10.904 1.00 0.00 N ATOM 623 CA SER A 44 25.561 -3.213 -10.364 1.00 0.00 C ATOM 624 C SER A 44 26.608 -3.475 -11.442 1.00 0.00 C ATOM 625 O SER A 44 26.501 -4.432 -12.208 1.00 0.00 O ATOM 626 CB SER A 44 25.767 -4.176 -9.192 1.00 0.00 C ATOM 627 OG SER A 44 26.706 -3.658 -8.266 1.00 0.00 O ATOM 0 H SER A 44 23.987 -4.293 -11.232 1.00 0.00 H new ATOM 0 HA SER A 44 25.678 -2.189 -10.009 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.816 -4.352 -8.690 1.00 0.00 H new ATOM 0 HB3 SER A 44 26.113 -5.140 -9.565 1.00 0.00 H new ATOM 0 HG SER A 44 26.819 -4.291 -7.526 1.00 0.00 H new ATOM 633 N SER A 45 27.622 -2.617 -11.494 1.00 0.00 N ATOM 634 CA SER A 45 28.688 -2.752 -12.479 1.00 0.00 C ATOM 635 C SER A 45 29.154 -4.201 -12.581 1.00 0.00 C ATOM 636 O SER A 45 29.015 -4.977 -11.637 1.00 0.00 O ATOM 637 CB SER A 45 29.868 -1.850 -12.112 1.00 0.00 C ATOM 638 OG SER A 45 30.996 -2.129 -12.924 1.00 0.00 O ATOM 0 H SER A 45 27.727 -1.821 -10.865 1.00 0.00 H new ATOM 0 HA SER A 45 28.294 -2.446 -13.448 1.00 0.00 H new ATOM 0 HB2 SER A 45 29.581 -0.805 -12.229 1.00 0.00 H new ATOM 0 HB3 SER A 45 30.127 -1.994 -11.063 1.00 0.00 H new ATOM 0 HG SER A 45 31.736 -1.538 -12.671 1.00 0.00 H new ATOM 644 N GLY A 46 29.707 -4.559 -13.736 1.00 0.00 N ATOM 645 CA GLY A 46 30.185 -5.914 -13.942 1.00 0.00 C ATOM 646 C GLY A 46 29.135 -6.810 -14.569 1.00 0.00 C ATOM 647 O GLY A 46 27.956 -6.666 -14.248 1.00 0.00 O ATOM 0 H GLY A 46 29.833 -3.935 -14.533 1.00 0.00 H new ATOM 0 HA2 GLY A 46 31.068 -5.891 -14.581 1.00 0.00 H new ATOM 0 HA3 GLY A 46 30.495 -6.336 -12.986 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 4.875 0.243 -1.417 1.00 0.00 ZN