USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 Set 1.1: A 25 LYS NZ :NH3+ -112:sc= -0.0137 (180deg=-1.29) USER MOD Set 1.2: A 32 GLN : amide:sc= -1.06 X(o=-1.1,f=-1.2) USER MOD Set 2.1: A 24 THR OG1 : rot -140:sc= 0.266 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 27 ASN : amide:sc= 0.278 K(o=0.54,f=0) 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 40:sc= 0.0753 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.451 X(o=-0.45,f=-0.4) USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.0892 (180deg=-0.534) USER MOD Single : A 23 ASN : amide:sc= -0.0111 K(o=-0.011,f=-0.54) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : 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 180:sc= -0.163 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.076 -9.053 10.185 1.00 0.00 N ATOM 2 CA GLY A 1 0.246 -9.361 11.335 1.00 0.00 C ATOM 3 C GLY A 1 0.472 -10.768 11.853 1.00 0.00 C ATOM 4 O GLY A 1 -0.423 -11.610 11.793 1.00 0.00 O ATOM 0 H1 GLY A 1 0.884 -8.081 9.869 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.079 -9.141 10.447 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.861 -9.717 9.414 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.454 -8.646 12.131 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.803 -9.241 11.065 1.00 0.00 H new ATOM 8 N SER A 2 1.673 -11.024 12.362 1.00 0.00 N ATOM 9 CA SER A 2 2.016 -12.340 12.888 1.00 0.00 C ATOM 10 C SER A 2 1.541 -12.489 14.330 1.00 0.00 C ATOM 11 O SER A 2 2.313 -12.309 15.271 1.00 0.00 O ATOM 12 CB SER A 2 3.527 -12.565 12.810 1.00 0.00 C ATOM 13 OG SER A 2 3.938 -12.812 11.477 1.00 0.00 O ATOM 0 H SER A 2 2.425 -10.337 12.421 1.00 0.00 H new ATOM 0 HA SER A 2 1.512 -13.091 12.279 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.049 -11.690 13.198 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.805 -13.409 13.442 1.00 0.00 H new ATOM 0 HG SER A 2 4.908 -12.951 11.454 1.00 0.00 H new ATOM 19 N SER A 3 0.264 -12.820 14.494 1.00 0.00 N ATOM 20 CA SER A 3 -0.316 -12.991 15.821 1.00 0.00 C ATOM 21 C SER A 3 -0.812 -14.420 16.018 1.00 0.00 C ATOM 22 O SER A 3 -0.802 -15.226 15.088 1.00 0.00 O ATOM 23 CB SER A 3 -1.469 -12.006 16.027 1.00 0.00 C ATOM 24 OG SER A 3 -1.053 -10.675 15.778 1.00 0.00 O ATOM 0 H SER A 3 -0.388 -12.975 13.725 1.00 0.00 H new ATOM 0 HA SER A 3 0.461 -12.790 16.559 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.294 -12.263 15.362 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.844 -12.088 17.047 1.00 0.00 H new ATOM 0 HG SER A 3 -1.808 -10.065 15.915 1.00 0.00 H new ATOM 30 N GLY A 4 -1.245 -14.727 17.237 1.00 0.00 N ATOM 31 CA GLY A 4 -1.738 -16.059 17.535 1.00 0.00 C ATOM 32 C GLY A 4 -3.158 -16.274 17.048 1.00 0.00 C ATOM 33 O GLY A 4 -4.111 -16.144 17.816 1.00 0.00 O ATOM 0 H GLY A 4 -1.263 -14.077 18.023 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.083 -16.797 17.073 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.697 -16.226 18.611 1.00 0.00 H new ATOM 37 N SER A 5 -3.299 -16.602 15.768 1.00 0.00 N ATOM 38 CA SER A 5 -4.613 -16.830 15.178 1.00 0.00 C ATOM 39 C SER A 5 -4.485 -17.434 13.783 1.00 0.00 C ATOM 40 O SER A 5 -3.381 -17.598 13.265 1.00 0.00 O ATOM 41 CB SER A 5 -5.399 -15.519 15.108 1.00 0.00 C ATOM 42 OG SER A 5 -6.795 -15.761 15.089 1.00 0.00 O ATOM 0 H SER A 5 -2.520 -16.716 15.120 1.00 0.00 H new ATOM 0 HA SER A 5 -5.151 -17.535 15.812 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.147 -14.894 15.965 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.111 -14.966 14.214 1.00 0.00 H new ATOM 0 HG SER A 5 -7.274 -14.907 15.046 1.00 0.00 H new ATOM 48 N SER A 6 -5.624 -17.764 13.181 1.00 0.00 N ATOM 49 CA SER A 6 -5.640 -18.354 11.848 1.00 0.00 C ATOM 50 C SER A 6 -6.448 -17.492 10.883 1.00 0.00 C ATOM 51 O SER A 6 -7.578 -17.104 11.177 1.00 0.00 O ATOM 52 CB SER A 6 -6.224 -19.767 11.900 1.00 0.00 C ATOM 53 OG SER A 6 -7.523 -19.762 12.465 1.00 0.00 O ATOM 0 H SER A 6 -6.547 -17.633 13.595 1.00 0.00 H new ATOM 0 HA SER A 6 -4.613 -18.407 11.488 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.263 -20.185 10.894 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.571 -20.412 12.488 1.00 0.00 H new ATOM 0 HG SER A 6 -8.017 -18.979 12.143 1.00 0.00 H new ATOM 59 N GLY A 7 -5.860 -17.197 9.727 1.00 0.00 N ATOM 60 CA GLY A 7 -6.538 -16.384 8.736 1.00 0.00 C ATOM 61 C GLY A 7 -5.573 -15.690 7.796 1.00 0.00 C ATOM 62 O GLY A 7 -5.295 -14.499 7.946 1.00 0.00 O ATOM 0 H GLY A 7 -4.926 -17.507 9.460 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.215 -17.012 8.157 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.150 -15.636 9.241 1.00 0.00 H new ATOM 66 N THR A 8 -5.057 -16.435 6.823 1.00 0.00 N ATOM 67 CA THR A 8 -4.114 -15.885 5.857 1.00 0.00 C ATOM 68 C THR A 8 -4.546 -14.498 5.396 1.00 0.00 C ATOM 69 O THR A 8 -5.722 -14.146 5.472 1.00 0.00 O ATOM 70 CB THR A 8 -3.972 -16.802 4.627 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.250 -17.001 4.014 1.00 0.00 O ATOM 72 CG2 THR A 8 -3.377 -18.146 5.020 1.00 0.00 C ATOM 0 H THR A 8 -5.277 -17.421 6.683 1.00 0.00 H new ATOM 0 HA THR A 8 -3.150 -15.813 6.361 1.00 0.00 H new ATOM 0 HB THR A 8 -3.301 -16.319 3.917 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.151 -17.583 3.232 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.286 -18.776 4.135 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.391 -17.993 5.459 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.027 -18.633 5.747 1.00 0.00 H new ATOM 80 N GLY A 9 -3.585 -13.713 4.916 1.00 0.00 N ATOM 81 CA GLY A 9 -3.887 -12.373 4.449 1.00 0.00 C ATOM 82 C GLY A 9 -4.963 -12.359 3.381 1.00 0.00 C ATOM 83 O GLY A 9 -6.030 -11.778 3.574 1.00 0.00 O ATOM 0 H GLY A 9 -2.604 -13.982 4.843 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.209 -11.762 5.292 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.980 -11.917 4.052 1.00 0.00 H new ATOM 87 N GLU A 10 -4.681 -13.001 2.251 1.00 0.00 N ATOM 88 CA GLU A 10 -5.633 -13.058 1.148 1.00 0.00 C ATOM 89 C GLU A 10 -6.189 -11.671 0.838 1.00 0.00 C ATOM 90 O GLU A 10 -7.403 -11.464 0.828 1.00 0.00 O ATOM 91 CB GLU A 10 -6.778 -14.015 1.483 1.00 0.00 C ATOM 92 CG GLU A 10 -7.739 -14.242 0.327 1.00 0.00 C ATOM 93 CD GLU A 10 -7.364 -15.446 -0.515 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.254 -16.555 0.048 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.181 -15.279 -1.739 1.00 0.00 O ATOM 0 H GLU A 10 -3.802 -13.488 2.076 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.108 -13.426 0.266 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.361 -14.974 1.791 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.333 -13.620 2.334 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.747 -14.377 0.719 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.759 -13.354 -0.304 1.00 0.00 H new ATOM 102 N LYS A 11 -5.293 -10.724 0.584 1.00 0.00 N ATOM 103 CA LYS A 11 -5.691 -9.356 0.272 1.00 0.00 C ATOM 104 C LYS A 11 -5.234 -8.962 -1.129 1.00 0.00 C ATOM 105 O LYS A 11 -4.164 -9.358 -1.593 1.00 0.00 O ATOM 106 CB LYS A 11 -5.108 -8.386 1.302 1.00 0.00 C ATOM 107 CG LYS A 11 -5.785 -8.460 2.660 1.00 0.00 C ATOM 108 CD LYS A 11 -7.184 -7.869 2.618 1.00 0.00 C ATOM 109 CE LYS A 11 -7.621 -7.373 3.988 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.084 -7.100 4.039 1.00 0.00 N ATOM 0 H LYS A 11 -4.285 -10.879 0.588 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.779 -9.304 0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.045 -8.594 1.424 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.192 -7.369 0.919 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.838 -9.499 2.985 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.185 -7.925 3.396 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.210 -7.044 1.906 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.887 -8.621 2.261 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.364 -8.117 4.742 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.073 -6.464 4.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.342 -6.764 4.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.326 -6.372 3.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.608 -7.973 3.827 1.00 0.00 H new ATOM 124 N PRO A 12 -6.061 -8.164 -1.819 1.00 0.00 N ATOM 125 CA PRO A 12 -5.762 -7.698 -3.176 1.00 0.00 C ATOM 126 C PRO A 12 -4.613 -6.696 -3.205 1.00 0.00 C ATOM 127 O PRO A 12 -3.973 -6.499 -4.238 1.00 0.00 O ATOM 128 CB PRO A 12 -7.066 -7.028 -3.618 1.00 0.00 C ATOM 129 CG PRO A 12 -7.728 -6.615 -2.348 1.00 0.00 C ATOM 130 CD PRO A 12 -7.353 -7.654 -1.328 1.00 0.00 C ATOM 0 HA PRO A 12 -5.445 -8.514 -3.825 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.872 -6.169 -4.261 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.692 -7.716 -4.186 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.393 -5.625 -2.038 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.810 -6.562 -2.471 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.262 -7.224 -0.331 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.100 -8.445 -1.267 1.00 0.00 H new ATOM 138 N PHE A 13 -4.356 -6.065 -2.064 1.00 0.00 N ATOM 139 CA PHE A 13 -3.283 -5.082 -1.958 1.00 0.00 C ATOM 140 C PHE A 13 -2.286 -5.480 -0.874 1.00 0.00 C ATOM 141 O PHE A 13 -2.656 -5.670 0.284 1.00 0.00 O ATOM 142 CB PHE A 13 -3.859 -3.698 -1.654 1.00 0.00 C ATOM 143 CG PHE A 13 -4.993 -3.309 -2.559 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.746 -2.833 -3.836 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.307 -3.418 -2.131 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.788 -2.474 -4.671 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.352 -3.061 -2.962 1.00 0.00 C ATOM 148 CZ PHE A 13 -7.092 -2.587 -4.233 1.00 0.00 C ATOM 0 H PHE A 13 -4.876 -6.217 -1.200 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.759 -5.048 -2.913 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.205 -3.676 -0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.065 -2.956 -1.740 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.728 -2.741 -4.184 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.516 -3.786 -1.137 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.582 -2.106 -5.665 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.372 -3.153 -2.618 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.907 -2.305 -4.883 1.00 0.00 H new ATOM 158 N GLU A 14 -1.020 -5.604 -1.260 1.00 0.00 N ATOM 159 CA GLU A 14 0.031 -5.981 -0.321 1.00 0.00 C ATOM 160 C GLU A 14 1.300 -5.171 -0.571 1.00 0.00 C ATOM 161 O GLU A 14 1.609 -4.815 -1.709 1.00 0.00 O ATOM 162 CB GLU A 14 0.336 -7.476 -0.435 1.00 0.00 C ATOM 163 CG GLU A 14 1.026 -8.051 0.789 1.00 0.00 C ATOM 164 CD GLU A 14 1.856 -9.279 0.468 1.00 0.00 C ATOM 165 OE1 GLU A 14 1.283 -10.388 0.429 1.00 0.00 O ATOM 166 OE2 GLU A 14 3.078 -9.132 0.256 1.00 0.00 O ATOM 0 H GLU A 14 -0.697 -5.449 -2.215 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.324 -5.766 0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.595 -8.016 -0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.965 -7.644 -1.309 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.668 -7.289 1.231 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.276 -8.309 1.537 1.00 0.00 H new ATOM 173 N CYS A 15 2.031 -4.882 0.500 1.00 0.00 N ATOM 174 CA CYS A 15 3.266 -4.114 0.399 1.00 0.00 C ATOM 175 C CYS A 15 4.364 -4.935 -0.271 1.00 0.00 C ATOM 176 O CYS A 15 4.176 -6.113 -0.573 1.00 0.00 O ATOM 177 CB CYS A 15 3.726 -3.663 1.787 1.00 0.00 C ATOM 178 SG CYS A 15 4.666 -2.103 1.788 1.00 0.00 S ATOM 0 H CYS A 15 1.789 -5.168 1.449 1.00 0.00 H new ATOM 0 HA CYS A 15 3.068 -3.235 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.852 -3.549 2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.343 -4.447 2.226 1.00 0.00 H new ATOM 183 N SER A 16 5.512 -4.304 -0.499 1.00 0.00 N ATOM 184 CA SER A 16 6.639 -4.974 -1.135 1.00 0.00 C ATOM 185 C SER A 16 7.848 -5.006 -0.205 1.00 0.00 C ATOM 186 O SER A 16 8.645 -5.943 -0.238 1.00 0.00 O ATOM 187 CB SER A 16 7.006 -4.270 -2.443 1.00 0.00 C ATOM 188 OG SER A 16 7.330 -2.909 -2.216 1.00 0.00 O ATOM 0 H SER A 16 5.685 -3.330 -0.252 1.00 0.00 H new ATOM 0 HA SER A 16 6.343 -6.000 -1.353 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.853 -4.776 -2.907 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.172 -4.337 -3.142 1.00 0.00 H new ATOM 0 HG SER A 16 7.563 -2.482 -3.067 1.00 0.00 H new ATOM 194 N GLU A 17 7.977 -3.974 0.624 1.00 0.00 N ATOM 195 CA GLU A 17 9.089 -3.884 1.562 1.00 0.00 C ATOM 196 C GLU A 17 8.829 -4.740 2.798 1.00 0.00 C ATOM 197 O GLU A 17 9.657 -5.568 3.179 1.00 0.00 O ATOM 198 CB GLU A 17 9.318 -2.428 1.977 1.00 0.00 C ATOM 199 CG GLU A 17 10.085 -1.616 0.947 1.00 0.00 C ATOM 200 CD GLU A 17 11.585 -1.814 1.047 1.00 0.00 C ATOM 201 OE1 GLU A 17 12.104 -2.752 0.405 1.00 0.00 O ATOM 202 OE2 GLU A 17 12.240 -1.033 1.768 1.00 0.00 O ATOM 0 H GLU A 17 7.326 -3.190 0.665 1.00 0.00 H new ATOM 0 HA GLU A 17 9.983 -4.258 1.063 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.353 -1.954 2.156 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.862 -2.409 2.921 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.751 -1.896 -0.052 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.852 -0.559 1.077 1.00 0.00 H new ATOM 209 N CYS A 18 7.673 -4.535 3.421 1.00 0.00 N ATOM 210 CA CYS A 18 7.302 -5.287 4.614 1.00 0.00 C ATOM 211 C CYS A 18 6.339 -6.418 4.267 1.00 0.00 C ATOM 212 O CYS A 18 6.134 -7.337 5.059 1.00 0.00 O ATOM 213 CB CYS A 18 6.665 -4.358 5.649 1.00 0.00 C ATOM 214 SG CYS A 18 5.003 -3.767 5.194 1.00 0.00 S ATOM 0 H CYS A 18 6.977 -3.854 3.119 1.00 0.00 H new ATOM 0 HA CYS A 18 8.208 -5.723 5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.604 -4.882 6.603 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.317 -3.497 5.799 1.00 0.00 H new ATOM 219 N GLN A 19 5.751 -6.343 3.077 1.00 0.00 N ATOM 220 CA GLN A 19 4.809 -7.360 2.626 1.00 0.00 C ATOM 221 C GLN A 19 3.587 -7.413 3.537 1.00 0.00 C ATOM 222 O GLN A 19 3.109 -8.492 3.890 1.00 0.00 O ATOM 223 CB GLN A 19 5.487 -8.730 2.582 1.00 0.00 C ATOM 224 CG GLN A 19 6.711 -8.774 1.681 1.00 0.00 C ATOM 225 CD GLN A 19 6.370 -9.134 0.249 1.00 0.00 C ATOM 226 OE1 GLN A 19 5.723 -10.149 -0.011 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.803 -8.302 -0.690 1.00 0.00 N ATOM 0 H GLN A 19 5.910 -5.589 2.409 1.00 0.00 H new ATOM 0 HA GLN A 19 4.479 -7.094 1.622 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.780 -9.014 3.593 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.766 -9.472 2.238 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.206 -7.803 1.699 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.421 -9.501 2.075 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.336 -7.472 -0.430 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.603 -8.492 -1.672 1.00 0.00 H new ATOM 236 N LYS A 20 3.086 -6.242 3.916 1.00 0.00 N ATOM 237 CA LYS A 20 1.919 -6.154 4.786 1.00 0.00 C ATOM 238 C LYS A 20 0.630 -6.267 3.979 1.00 0.00 C ATOM 239 O LYS A 20 0.598 -5.941 2.793 1.00 0.00 O ATOM 240 CB LYS A 20 1.934 -4.835 5.562 1.00 0.00 C ATOM 241 CG LYS A 20 0.621 -4.525 6.260 1.00 0.00 C ATOM 242 CD LYS A 20 0.823 -3.582 7.434 1.00 0.00 C ATOM 243 CE LYS A 20 -0.283 -3.733 8.467 1.00 0.00 C ATOM 244 NZ LYS A 20 -0.252 -5.070 9.122 1.00 0.00 N ATOM 0 H LYS A 20 3.470 -5.340 3.634 1.00 0.00 H new ATOM 0 HA LYS A 20 1.959 -6.984 5.492 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.731 -4.869 6.304 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.172 -4.022 4.876 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.074 -4.078 5.549 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.166 -5.452 6.610 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.788 -3.782 7.901 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.849 -2.553 7.075 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.181 -2.955 9.224 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.251 -3.586 7.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.696 -5.007 10.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.773 -5.755 8.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.734 -5.383 9.226 1.00 0.00 H new ATOM 258 N ALA A 21 -0.432 -6.729 4.631 1.00 0.00 N ATOM 259 CA ALA A 21 -1.725 -6.881 3.975 1.00 0.00 C ATOM 260 C ALA A 21 -2.561 -5.613 4.109 1.00 0.00 C ATOM 261 O ALA A 21 -2.530 -4.943 5.142 1.00 0.00 O ATOM 262 CB ALA A 21 -2.474 -8.072 4.554 1.00 0.00 C ATOM 0 H ALA A 21 -0.422 -7.005 5.613 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.547 -7.058 2.914 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.438 -8.173 4.055 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.889 -8.979 4.401 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.633 -7.918 5.621 1.00 0.00 H new ATOM 268 N PHE A 22 -3.308 -5.288 3.059 1.00 0.00 N ATOM 269 CA PHE A 22 -4.151 -4.098 3.059 1.00 0.00 C ATOM 270 C PHE A 22 -5.503 -4.390 2.414 1.00 0.00 C ATOM 271 O PHE A 22 -5.647 -5.349 1.657 1.00 0.00 O ATOM 272 CB PHE A 22 -3.456 -2.954 2.318 1.00 0.00 C ATOM 273 CG PHE A 22 -2.213 -2.463 3.004 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.014 -3.143 2.862 1.00 0.00 C ATOM 275 CD2 PHE A 22 -2.244 -1.322 3.789 1.00 0.00 C ATOM 276 CE1 PHE A 22 0.131 -2.694 3.493 1.00 0.00 C ATOM 277 CE2 PHE A 22 -1.102 -0.868 4.422 1.00 0.00 C ATOM 278 CZ PHE A 22 0.087 -1.554 4.273 1.00 0.00 C ATOM 0 H PHE A 22 -3.347 -5.832 2.197 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.318 -3.802 4.095 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.199 -3.286 1.312 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.154 -2.124 2.211 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.974 -4.033 2.252 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.171 -0.781 3.908 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.059 -3.234 3.377 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.140 0.022 5.032 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.981 -1.200 4.765 1.00 0.00 H new ATOM 288 N ASN A 23 -6.490 -3.555 2.720 1.00 0.00 N ATOM 289 CA ASN A 23 -7.831 -3.723 2.172 1.00 0.00 C ATOM 290 C ASN A 23 -7.980 -2.965 0.856 1.00 0.00 C ATOM 291 O ASN A 23 -8.484 -3.503 -0.130 1.00 0.00 O ATOM 292 CB ASN A 23 -8.880 -3.238 3.175 1.00 0.00 C ATOM 293 CG ASN A 23 -10.279 -3.227 2.589 1.00 0.00 C ATOM 294 OD1 ASN A 23 -10.623 -4.070 1.761 1.00 0.00 O ATOM 295 ND2 ASN A 23 -11.092 -2.269 3.018 1.00 0.00 N ATOM 0 H ASN A 23 -6.387 -2.755 3.344 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.987 -4.784 1.979 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.863 -3.882 4.055 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.621 -2.233 3.510 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.045 -2.211 2.660 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.763 -1.591 3.706 1.00 0.00 H new ATOM 302 N THR A 24 -7.538 -1.711 0.849 1.00 0.00 N ATOM 303 CA THR A 24 -7.621 -0.878 -0.344 1.00 0.00 C ATOM 304 C THR A 24 -6.246 -0.367 -0.756 1.00 0.00 C ATOM 305 O THR A 24 -5.295 -0.412 0.026 1.00 0.00 O ATOM 306 CB THR A 24 -8.559 0.324 -0.125 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.195 1.017 1.074 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.008 -0.129 -0.034 1.00 0.00 C ATOM 0 H THR A 24 -7.119 -1.250 1.657 1.00 0.00 H new ATOM 0 HA THR A 24 -8.025 -1.505 -1.139 1.00 0.00 H new ATOM 0 HB THR A 24 -8.458 0.995 -0.978 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.005 1.295 1.550 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.651 0.737 0.121 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.291 -0.631 -0.959 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.122 -0.819 0.802 1.00 0.00 H new ATOM 316 N LYS A 25 -6.145 0.121 -1.987 1.00 0.00 N ATOM 317 CA LYS A 25 -4.885 0.644 -2.503 1.00 0.00 C ATOM 318 C LYS A 25 -4.573 2.008 -1.897 1.00 0.00 C ATOM 319 O LYS A 25 -3.430 2.294 -1.542 1.00 0.00 O ATOM 320 CB LYS A 25 -4.941 0.753 -4.029 1.00 0.00 C ATOM 321 CG LYS A 25 -3.602 1.084 -4.664 1.00 0.00 C ATOM 322 CD LYS A 25 -2.659 -0.107 -4.629 1.00 0.00 C ATOM 323 CE LYS A 25 -1.408 0.148 -5.455 1.00 0.00 C ATOM 324 NZ LYS A 25 -0.366 0.873 -4.675 1.00 0.00 N ATOM 0 H LYS A 25 -6.921 0.166 -2.647 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.091 -0.049 -2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.305 -0.189 -4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.664 1.521 -4.304 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.756 1.398 -5.697 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.148 1.925 -4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.378 -0.320 -3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.173 -0.990 -5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.004 -0.802 -5.805 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.669 0.729 -6.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.246 1.831 -5.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.659 0.937 -3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.536 0.358 -4.738 1.00 0.00 H new ATOM 338 N SER A 26 -5.598 2.847 -1.779 1.00 0.00 N ATOM 339 CA SER A 26 -5.432 4.182 -1.217 1.00 0.00 C ATOM 340 C SER A 26 -4.724 4.120 0.132 1.00 0.00 C ATOM 341 O SER A 26 -3.857 4.941 0.430 1.00 0.00 O ATOM 342 CB SER A 26 -6.792 4.865 -1.061 1.00 0.00 C ATOM 343 OG SER A 26 -7.728 4.002 -0.438 1.00 0.00 O ATOM 0 H SER A 26 -6.552 2.625 -2.065 1.00 0.00 H new ATOM 0 HA SER A 26 -4.817 4.764 -1.903 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.680 5.773 -0.469 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.166 5.166 -2.040 1.00 0.00 H new ATOM 0 HG SER A 26 -8.588 4.463 -0.348 1.00 0.00 H new ATOM 349 N ASN A 27 -5.100 3.138 0.946 1.00 0.00 N ATOM 350 CA ASN A 27 -4.501 2.968 2.265 1.00 0.00 C ATOM 351 C ASN A 27 -3.064 2.469 2.150 1.00 0.00 C ATOM 352 O ASN A 27 -2.172 2.944 2.854 1.00 0.00 O ATOM 353 CB ASN A 27 -5.328 1.987 3.100 1.00 0.00 C ATOM 354 CG ASN A 27 -6.384 2.686 3.934 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.148 3.031 5.092 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.557 2.898 3.348 1.00 0.00 N ATOM 0 H ASN A 27 -5.816 2.449 0.715 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.491 3.939 2.760 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.809 1.267 2.438 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.665 1.423 3.756 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.306 3.364 3.860 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.709 2.595 2.386 1.00 0.00 H new ATOM 363 N LEU A 28 -2.847 1.508 1.258 1.00 0.00 N ATOM 364 CA LEU A 28 -1.518 0.945 1.049 1.00 0.00 C ATOM 365 C LEU A 28 -0.533 2.021 0.603 1.00 0.00 C ATOM 366 O LEU A 28 0.552 2.156 1.168 1.00 0.00 O ATOM 367 CB LEU A 28 -1.574 -0.174 0.008 1.00 0.00 C ATOM 368 CG LEU A 28 -0.227 -0.678 -0.511 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.557 -1.350 0.606 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.428 -1.635 -1.676 1.00 0.00 C ATOM 0 H LEU A 28 -3.574 1.103 0.668 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.173 0.534 1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.113 -1.018 0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.160 0.177 -0.842 1.00 0.00 H new ATOM 0 HG LEU A 28 0.347 0.178 -0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.513 -1.703 0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.733 -0.634 1.409 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.012 -2.196 0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.541 -1.983 -2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.022 -2.488 -1.348 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.948 -1.120 -2.484 1.00 0.00 H new ATOM 382 N ILE A 29 -0.921 2.785 -0.412 1.00 0.00 N ATOM 383 CA ILE A 29 -0.074 3.852 -0.932 1.00 0.00 C ATOM 384 C ILE A 29 0.394 4.777 0.187 1.00 0.00 C ATOM 385 O ILE A 29 1.557 5.176 0.231 1.00 0.00 O ATOM 386 CB ILE A 29 -0.809 4.685 -1.998 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.249 3.793 -3.161 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.083 5.812 -2.497 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.248 4.453 -4.085 1.00 0.00 C ATOM 0 H ILE A 29 -1.816 2.685 -0.891 1.00 0.00 H new ATOM 0 HA ILE A 29 0.791 3.373 -1.390 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.698 5.124 -1.545 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.371 3.502 -3.737 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.686 2.878 -2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.450 6.392 -3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.351 6.460 -1.663 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.988 5.392 -2.936 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.515 3.763 -4.885 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.143 4.720 -3.523 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.808 5.353 -4.514 1.00 0.00 H new ATOM 401 N VAL A 30 -0.521 5.113 1.091 1.00 0.00 N ATOM 402 CA VAL A 30 -0.202 5.988 2.212 1.00 0.00 C ATOM 403 C VAL A 30 0.798 5.330 3.156 1.00 0.00 C ATOM 404 O VAL A 30 1.528 6.011 3.877 1.00 0.00 O ATOM 405 CB VAL A 30 -1.467 6.368 3.005 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.104 7.211 4.218 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.456 7.101 2.112 1.00 0.00 C ATOM 0 H VAL A 30 -1.489 4.792 1.068 1.00 0.00 H new ATOM 0 HA VAL A 30 0.240 6.892 1.792 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.942 5.453 3.358 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.010 7.470 4.766 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.436 6.645 4.868 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.605 8.123 3.891 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.343 7.362 2.689 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.994 8.010 1.727 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.741 6.458 1.279 1.00 0.00 H new ATOM 417 N HIS A 31 0.827 4.001 3.146 1.00 0.00 N ATOM 418 CA HIS A 31 1.739 3.250 4.001 1.00 0.00 C ATOM 419 C HIS A 31 3.106 3.102 3.339 1.00 0.00 C ATOM 420 O HIS A 31 4.130 3.453 3.924 1.00 0.00 O ATOM 421 CB HIS A 31 1.159 1.870 4.314 1.00 0.00 C ATOM 422 CG HIS A 31 2.189 0.869 4.737 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.598 0.718 6.045 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.893 -0.035 4.017 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.511 -0.236 6.111 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.707 -0.709 4.894 1.00 0.00 N ATOM 0 H HIS A 31 0.230 3.422 2.555 1.00 0.00 H new ATOM 0 HA HIS A 31 1.863 3.803 4.932 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.414 1.969 5.104 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.640 1.495 3.432 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.251 1.258 6.838 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.827 -0.196 2.951 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.011 -0.571 7.008 1.00 0.00 H new ATOM 434 N GLN A 32 3.113 2.578 2.117 1.00 0.00 N ATOM 435 CA GLN A 32 4.354 2.382 1.377 1.00 0.00 C ATOM 436 C GLN A 32 5.338 3.514 1.656 1.00 0.00 C ATOM 437 O GLN A 32 6.515 3.274 1.926 1.00 0.00 O ATOM 438 CB GLN A 32 4.070 2.295 -0.123 1.00 0.00 C ATOM 439 CG GLN A 32 3.297 1.049 -0.525 1.00 0.00 C ATOM 440 CD GLN A 32 2.853 1.080 -1.974 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.060 2.069 -2.678 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.238 -0.006 -2.428 1.00 0.00 N ATOM 0 H GLN A 32 2.274 2.282 1.619 1.00 0.00 H new ATOM 0 HA GLN A 32 4.802 1.445 1.709 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.507 3.176 -0.429 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.015 2.317 -0.665 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.920 0.170 -0.359 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.422 0.946 0.117 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.087 -0.803 -1.809 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.916 -0.043 -3.395 1.00 0.00 H new ATOM 451 N ARG A 33 4.848 4.747 1.588 1.00 0.00 N ATOM 452 CA ARG A 33 5.685 5.916 1.831 1.00 0.00 C ATOM 453 C ARG A 33 6.500 5.745 3.110 1.00 0.00 C ATOM 454 O ARG A 33 7.699 6.026 3.138 1.00 0.00 O ATOM 455 CB ARG A 33 4.823 7.176 1.928 1.00 0.00 C ATOM 456 CG ARG A 33 3.551 7.109 1.099 1.00 0.00 C ATOM 457 CD ARG A 33 3.065 8.496 0.711 1.00 0.00 C ATOM 458 NE ARG A 33 3.984 9.161 -0.209 1.00 0.00 N ATOM 459 CZ ARG A 33 4.068 10.480 -0.339 1.00 0.00 C ATOM 460 NH1 ARG A 33 3.292 11.272 0.389 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.930 11.010 -1.198 1.00 0.00 N ATOM 0 H ARG A 33 3.876 4.963 1.367 1.00 0.00 H new ATOM 0 HA ARG A 33 6.374 6.019 0.992 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.558 7.345 2.972 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.412 8.035 1.606 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.732 6.521 0.199 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.774 6.595 1.664 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.081 8.419 0.248 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.948 9.103 1.609 1.00 0.00 H new ATOM 0 HE ARG A 33 4.595 8.580 -0.783 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.629 10.868 1.051 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.358 12.285 0.287 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.529 10.404 -1.759 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.994 12.023 -1.297 1.00 0.00 H new ATOM 475 N THR A 34 5.841 5.282 4.168 1.00 0.00 N ATOM 476 CA THR A 34 6.503 5.074 5.449 1.00 0.00 C ATOM 477 C THR A 34 7.871 4.428 5.264 1.00 0.00 C ATOM 478 O THR A 34 8.749 4.553 6.118 1.00 0.00 O ATOM 479 CB THR A 34 5.654 4.193 6.384 1.00 0.00 C ATOM 480 OG1 THR A 34 6.050 4.397 7.745 1.00 0.00 O ATOM 481 CG2 THR A 34 5.802 2.722 6.023 1.00 0.00 C ATOM 0 H THR A 34 4.849 5.044 4.162 1.00 0.00 H new ATOM 0 HA THR A 34 6.628 6.057 5.902 1.00 0.00 H new ATOM 0 HB THR A 34 4.609 4.478 6.264 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.504 3.834 8.332 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.193 2.119 6.697 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.472 2.564 4.996 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.847 2.428 6.117 1.00 0.00 H new ATOM 489 N HIS A 35 8.047 3.737 4.142 1.00 0.00 N ATOM 490 CA HIS A 35 9.310 3.071 3.843 1.00 0.00 C ATOM 491 C HIS A 35 10.325 4.060 3.280 1.00 0.00 C ATOM 492 O HIS A 35 10.977 3.790 2.270 1.00 0.00 O ATOM 493 CB HIS A 35 9.087 1.930 2.850 1.00 0.00 C ATOM 494 CG HIS A 35 8.414 0.735 3.453 1.00 0.00 C ATOM 495 ND1 HIS A 35 9.044 -0.121 4.331 1.00 0.00 N ATOM 496 CD2 HIS A 35 7.157 0.256 3.300 1.00 0.00 C ATOM 497 CE1 HIS A 35 8.205 -1.075 4.691 1.00 0.00 C ATOM 498 NE2 HIS A 35 7.053 -0.870 4.080 1.00 0.00 N ATOM 0 H HIS A 35 7.331 3.624 3.425 1.00 0.00 H new ATOM 0 HA HIS A 35 9.705 2.661 4.772 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.484 2.295 2.019 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.049 1.625 2.437 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.008 -0.031 4.652 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.381 0.680 2.680 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.424 -1.886 5.370 1.00 0.00 H new ATOM 506 N THR A 36 10.454 5.208 3.937 1.00 0.00 N ATOM 507 CA THR A 36 11.388 6.239 3.501 1.00 0.00 C ATOM 508 C THR A 36 11.422 7.402 4.485 1.00 0.00 C ATOM 509 O THR A 36 10.389 7.813 5.012 1.00 0.00 O ATOM 510 CB THR A 36 11.022 6.773 2.104 1.00 0.00 C ATOM 511 OG1 THR A 36 12.127 7.498 1.552 1.00 0.00 O ATOM 512 CG2 THR A 36 9.800 7.677 2.173 1.00 0.00 C ATOM 0 H THR A 36 9.923 5.448 4.774 1.00 0.00 H new ATOM 0 HA THR A 36 12.373 5.775 3.458 1.00 0.00 H new ATOM 0 HB THR A 36 10.789 5.922 1.464 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.887 7.833 0.663 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.561 8.042 1.174 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.953 7.115 2.566 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.010 8.523 2.828 1.00 0.00 H new ATOM 520 N GLY A 37 12.618 7.931 4.729 1.00 0.00 N ATOM 521 CA GLY A 37 12.764 9.043 5.650 1.00 0.00 C ATOM 522 C GLY A 37 14.016 8.934 6.497 1.00 0.00 C ATOM 523 O GLY A 37 14.772 9.896 6.624 1.00 0.00 O ATOM 0 H GLY A 37 13.488 7.609 4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.790 9.976 5.087 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.891 9.088 6.301 1.00 0.00 H new ATOM 527 N GLU A 38 14.234 7.759 7.080 1.00 0.00 N ATOM 528 CA GLU A 38 15.402 7.530 7.922 1.00 0.00 C ATOM 529 C GLU A 38 16.635 7.235 7.072 1.00 0.00 C ATOM 530 O GLU A 38 16.555 7.155 5.847 1.00 0.00 O ATOM 531 CB GLU A 38 15.144 6.370 8.886 1.00 0.00 C ATOM 532 CG GLU A 38 15.031 5.021 8.198 1.00 0.00 C ATOM 533 CD GLU A 38 14.482 3.943 9.113 1.00 0.00 C ATOM 534 OE1 GLU A 38 13.497 4.218 9.829 1.00 0.00 O ATOM 535 OE2 GLU A 38 15.039 2.825 9.112 1.00 0.00 O ATOM 0 H GLU A 38 13.618 6.952 6.985 1.00 0.00 H new ATOM 0 HA GLU A 38 15.587 8.437 8.498 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.952 6.329 9.617 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.225 6.565 9.438 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.385 5.115 7.325 1.00 0.00 H new ATOM 0 HG3 GLU A 38 16.014 4.719 7.836 1.00 0.00 H new ATOM 542 N LYS A 39 17.777 7.075 7.733 1.00 0.00 N ATOM 543 CA LYS A 39 19.028 6.788 7.042 1.00 0.00 C ATOM 544 C LYS A 39 18.799 5.832 5.876 1.00 0.00 C ATOM 545 O LYS A 39 18.153 4.793 6.012 1.00 0.00 O ATOM 546 CB LYS A 39 20.047 6.189 8.014 1.00 0.00 C ATOM 547 CG LYS A 39 20.602 7.193 9.009 1.00 0.00 C ATOM 548 CD LYS A 39 21.828 7.903 8.458 1.00 0.00 C ATOM 549 CE LYS A 39 21.451 9.188 7.738 1.00 0.00 C ATOM 550 NZ LYS A 39 22.638 10.050 7.484 1.00 0.00 N ATOM 0 H LYS A 39 17.861 7.139 8.747 1.00 0.00 H new ATOM 0 HA LYS A 39 19.419 7.726 6.648 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.578 5.370 8.560 1.00 0.00 H new ATOM 0 HB3 LYS A 39 20.872 5.761 7.444 1.00 0.00 H new ATOM 0 HG2 LYS A 39 19.834 7.927 9.254 1.00 0.00 H new ATOM 0 HG3 LYS A 39 20.862 6.682 9.936 1.00 0.00 H new ATOM 0 HD2 LYS A 39 22.515 8.130 9.273 1.00 0.00 H new ATOM 0 HD3 LYS A 39 22.355 7.241 7.771 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.969 8.946 6.791 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.723 9.738 8.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 22.339 10.916 6.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 23.084 10.303 8.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.321 9.534 6.894 1.00 0.00 H new ATOM 564 N PRO A 40 19.340 6.188 4.702 1.00 0.00 N ATOM 565 CA PRO A 40 19.209 5.374 3.490 1.00 0.00 C ATOM 566 C PRO A 40 20.006 4.076 3.575 1.00 0.00 C ATOM 567 O PRO A 40 20.941 3.961 4.367 1.00 0.00 O ATOM 568 CB PRO A 40 19.776 6.278 2.392 1.00 0.00 C ATOM 569 CG PRO A 40 20.713 7.194 3.101 1.00 0.00 C ATOM 570 CD PRO A 40 20.123 7.414 4.467 1.00 0.00 C ATOM 0 HA PRO A 40 18.178 5.065 3.316 1.00 0.00 H new ATOM 0 HB2 PRO A 40 20.293 5.697 1.628 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.985 6.833 1.889 1.00 0.00 H new ATOM 0 HG2 PRO A 40 21.708 6.756 3.172 1.00 0.00 H new ATOM 0 HG3 PRO A 40 20.817 8.137 2.565 1.00 0.00 H new ATOM 0 HD2 PRO A 40 20.897 7.547 5.222 1.00 0.00 H new ATOM 0 HD3 PRO A 40 19.494 8.304 4.495 1.00 0.00 H new ATOM 578 N SER A 41 19.629 3.102 2.753 1.00 0.00 N ATOM 579 CA SER A 41 20.306 1.810 2.738 1.00 0.00 C ATOM 580 C SER A 41 20.944 1.547 1.377 1.00 0.00 C ATOM 581 O SER A 41 20.768 2.320 0.437 1.00 0.00 O ATOM 582 CB SER A 41 19.321 0.690 3.077 1.00 0.00 C ATOM 583 OG SER A 41 18.272 0.629 2.127 1.00 0.00 O ATOM 0 H SER A 41 18.859 3.183 2.089 1.00 0.00 H new ATOM 0 HA SER A 41 21.094 1.832 3.491 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.846 -0.265 3.105 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.906 0.855 4.071 1.00 0.00 H new ATOM 0 HG SER A 41 17.657 -0.096 2.365 1.00 0.00 H new ATOM 589 N GLY A 42 21.688 0.449 1.281 1.00 0.00 N ATOM 590 CA GLY A 42 22.341 0.102 0.033 1.00 0.00 C ATOM 591 C GLY A 42 22.167 -1.360 -0.327 1.00 0.00 C ATOM 592 O GLY A 42 22.984 -2.210 0.028 1.00 0.00 O ATOM 0 H GLY A 42 21.850 -0.206 2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.937 0.721 -0.769 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.404 0.330 0.107 1.00 0.00 H new ATOM 596 N PRO A 43 21.078 -1.671 -1.046 1.00 0.00 N ATOM 597 CA PRO A 43 20.773 -3.041 -1.468 1.00 0.00 C ATOM 598 C PRO A 43 21.740 -3.549 -2.531 1.00 0.00 C ATOM 599 O PRO A 43 21.871 -2.954 -3.600 1.00 0.00 O ATOM 600 CB PRO A 43 19.358 -2.929 -2.042 1.00 0.00 C ATOM 601 CG PRO A 43 19.236 -1.508 -2.473 1.00 0.00 C ATOM 602 CD PRO A 43 20.061 -0.708 -1.502 1.00 0.00 C ATOM 0 HA PRO A 43 20.859 -3.750 -0.644 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.216 -3.611 -2.881 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.606 -3.182 -1.294 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.598 -1.377 -3.493 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.195 -1.184 -2.460 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.515 0.160 -1.980 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.459 -0.337 -0.673 1.00 0.00 H new ATOM 610 N SER A 44 22.417 -4.653 -2.230 1.00 0.00 N ATOM 611 CA SER A 44 23.375 -5.240 -3.159 1.00 0.00 C ATOM 612 C SER A 44 22.661 -5.871 -4.350 1.00 0.00 C ATOM 613 O SER A 44 23.007 -5.613 -5.503 1.00 0.00 O ATOM 614 CB SER A 44 24.230 -6.290 -2.448 1.00 0.00 C ATOM 615 OG SER A 44 25.256 -5.681 -1.683 1.00 0.00 O ATOM 0 H SER A 44 22.319 -5.159 -1.350 1.00 0.00 H new ATOM 0 HA SER A 44 24.022 -4.443 -3.526 1.00 0.00 H new ATOM 0 HB2 SER A 44 23.600 -6.897 -1.798 1.00 0.00 H new ATOM 0 HB3 SER A 44 24.671 -6.963 -3.183 1.00 0.00 H new ATOM 0 HG SER A 44 25.787 -6.374 -1.237 1.00 0.00 H new ATOM 621 N SER A 45 21.662 -6.699 -4.062 1.00 0.00 N ATOM 622 CA SER A 45 20.901 -7.371 -5.109 1.00 0.00 C ATOM 623 C SER A 45 19.463 -6.862 -5.146 1.00 0.00 C ATOM 624 O SER A 45 19.036 -6.110 -4.270 1.00 0.00 O ATOM 625 CB SER A 45 20.912 -8.884 -4.885 1.00 0.00 C ATOM 626 OG SER A 45 20.340 -9.567 -5.988 1.00 0.00 O ATOM 0 H SER A 45 21.361 -6.921 -3.113 1.00 0.00 H new ATOM 0 HA SER A 45 21.372 -7.149 -6.066 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.936 -9.225 -4.733 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.358 -9.125 -3.977 1.00 0.00 H new ATOM 0 HG SER A 45 20.360 -10.532 -5.821 1.00 0.00 H new ATOM 632 N GLY A 46 18.721 -7.277 -6.168 1.00 0.00 N ATOM 633 CA GLY A 46 17.339 -6.854 -6.302 1.00 0.00 C ATOM 634 C GLY A 46 17.134 -5.407 -5.898 1.00 0.00 C ATOM 635 O GLY A 46 16.038 -4.883 -6.085 1.00 0.00 O ATOM 0 H GLY A 46 19.052 -7.899 -6.906 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.020 -6.988 -7.336 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.705 -7.493 -5.687 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 5.135 -1.664 4.080 1.00 0.00 ZN