USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 309 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+ -136:sc= 0.028 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 53:sc= 0.0197 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 46:sc= 0.52 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 16 LYS NZ :NH3+ -160:sc= -0.734 (180deg=-1.25) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00213 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 32 GLN : amide:sc= -0.0498 K(o=-0.05,f=-1.3) USER MOD Single : A 36 THR OG1 : rot -64:sc= 0.683 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 160:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0937 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.380 -17.292 12.363 1.00 0.00 N ATOM 2 CA GLY A 1 2.978 -17.654 12.453 1.00 0.00 C ATOM 3 C GLY A 1 2.205 -16.752 13.395 1.00 0.00 C ATOM 4 O GLY A 1 2.521 -15.570 13.531 1.00 0.00 O ATOM 0 H1 GLY A 1 4.681 -17.313 11.368 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.517 -16.335 12.746 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.949 -17.968 12.911 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.530 -17.607 11.461 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.894 -18.686 12.793 1.00 0.00 H new ATOM 8 N SER A 2 1.189 -17.309 14.045 1.00 0.00 N ATOM 9 CA SER A 2 0.365 -16.545 14.975 1.00 0.00 C ATOM 10 C SER A 2 -0.150 -15.267 14.320 1.00 0.00 C ATOM 11 O SER A 2 -0.074 -14.184 14.901 1.00 0.00 O ATOM 12 CB SER A 2 1.164 -16.200 16.233 1.00 0.00 C ATOM 13 OG SER A 2 1.794 -17.352 16.769 1.00 0.00 O ATOM 0 H SER A 2 0.916 -18.287 13.945 1.00 0.00 H new ATOM 0 HA SER A 2 -0.490 -17.160 15.254 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.916 -15.448 15.995 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.501 -15.763 16.980 1.00 0.00 H new ATOM 0 HG SER A 2 2.300 -17.105 17.571 1.00 0.00 H new ATOM 19 N SER A 3 -0.675 -15.401 13.106 1.00 0.00 N ATOM 20 CA SER A 3 -1.199 -14.258 12.369 1.00 0.00 C ATOM 21 C SER A 3 -2.663 -14.476 11.998 1.00 0.00 C ATOM 22 O SER A 3 -3.211 -15.558 12.199 1.00 0.00 O ATOM 23 CB SER A 3 -0.371 -14.015 11.106 1.00 0.00 C ATOM 24 OG SER A 3 0.937 -13.579 11.429 1.00 0.00 O ATOM 0 H SER A 3 -0.749 -16.291 12.612 1.00 0.00 H new ATOM 0 HA SER A 3 -1.132 -13.381 13.012 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.317 -14.933 10.521 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.863 -13.268 10.483 1.00 0.00 H new ATOM 0 HG SER A 3 1.341 -14.203 12.067 1.00 0.00 H new ATOM 30 N GLY A 4 -3.290 -13.437 11.454 1.00 0.00 N ATOM 31 CA GLY A 4 -4.684 -13.534 11.063 1.00 0.00 C ATOM 32 C GLY A 4 -4.963 -14.753 10.207 1.00 0.00 C ATOM 33 O GLY A 4 -4.092 -15.213 9.468 1.00 0.00 O ATOM 0 H GLY A 4 -2.857 -12.530 11.277 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.307 -13.571 11.957 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.967 -12.636 10.514 1.00 0.00 H new ATOM 37 N SER A 5 -6.179 -15.280 10.307 1.00 0.00 N ATOM 38 CA SER A 5 -6.568 -16.457 9.539 1.00 0.00 C ATOM 39 C SER A 5 -8.029 -16.365 9.107 1.00 0.00 C ATOM 40 O SER A 5 -8.837 -15.694 9.749 1.00 0.00 O ATOM 41 CB SER A 5 -6.347 -17.726 10.364 1.00 0.00 C ATOM 42 OG SER A 5 -6.166 -18.854 9.526 1.00 0.00 O ATOM 0 H SER A 5 -6.912 -14.910 10.912 1.00 0.00 H new ATOM 0 HA SER A 5 -5.945 -16.500 8.646 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.473 -17.600 11.003 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.202 -17.890 11.020 1.00 0.00 H new ATOM 0 HG SER A 5 -6.025 -19.652 10.077 1.00 0.00 H new ATOM 48 N SER A 6 -8.360 -17.046 8.015 1.00 0.00 N ATOM 49 CA SER A 6 -9.722 -17.039 7.493 1.00 0.00 C ATOM 50 C SER A 6 -10.029 -18.341 6.760 1.00 0.00 C ATOM 51 O SER A 6 -9.124 -19.097 6.407 1.00 0.00 O ATOM 52 CB SER A 6 -9.925 -15.850 6.552 1.00 0.00 C ATOM 53 OG SER A 6 -9.803 -14.622 7.249 1.00 0.00 O ATOM 0 H SER A 6 -7.704 -17.610 7.474 1.00 0.00 H new ATOM 0 HA SER A 6 -10.407 -16.946 8.336 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.191 -15.890 5.747 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.910 -15.913 6.089 1.00 0.00 H new ATOM 0 HG SER A 6 -9.935 -13.877 6.626 1.00 0.00 H new ATOM 59 N GLY A 7 -11.314 -18.596 6.532 1.00 0.00 N ATOM 60 CA GLY A 7 -11.719 -19.807 5.842 1.00 0.00 C ATOM 61 C GLY A 7 -12.341 -19.522 4.489 1.00 0.00 C ATOM 62 O GLY A 7 -11.911 -20.068 3.472 1.00 0.00 O ATOM 0 H GLY A 7 -12.082 -17.986 6.813 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.852 -20.454 5.711 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.433 -20.352 6.459 1.00 0.00 H new ATOM 66 N THR A 8 -13.358 -18.666 4.475 1.00 0.00 N ATOM 67 CA THR A 8 -14.042 -18.312 3.238 1.00 0.00 C ATOM 68 C THR A 8 -13.492 -17.015 2.657 1.00 0.00 C ATOM 69 O THR A 8 -13.905 -15.924 3.047 1.00 0.00 O ATOM 70 CB THR A 8 -15.559 -18.160 3.458 1.00 0.00 C ATOM 71 OG1 THR A 8 -15.808 -17.250 4.535 1.00 0.00 O ATOM 72 CG2 THR A 8 -16.199 -19.505 3.766 1.00 0.00 C ATOM 0 H THR A 8 -13.726 -18.205 5.307 1.00 0.00 H new ATOM 0 HA THR A 8 -13.864 -19.126 2.535 1.00 0.00 H new ATOM 0 HB THR A 8 -15.999 -17.768 2.541 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.246 -16.454 4.428 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.270 -19.372 3.917 1.00 0.00 H new ATOM 0 HG22 THR A 8 -16.032 -20.187 2.932 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.754 -19.921 4.670 1.00 0.00 H new ATOM 80 N GLY A 9 -12.556 -17.141 1.721 1.00 0.00 N ATOM 81 CA GLY A 9 -11.964 -15.970 1.101 1.00 0.00 C ATOM 82 C GLY A 9 -11.457 -14.968 2.119 1.00 0.00 C ATOM 83 O GLY A 9 -11.488 -15.227 3.322 1.00 0.00 O ATOM 0 H GLY A 9 -12.197 -18.033 1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.139 -16.280 0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.703 -15.489 0.460 1.00 0.00 H new ATOM 87 N GLU A 10 -10.986 -13.823 1.637 1.00 0.00 N ATOM 88 CA GLU A 10 -10.467 -12.781 2.515 1.00 0.00 C ATOM 89 C GLU A 10 -11.101 -11.431 2.192 1.00 0.00 C ATOM 90 O GLU A 10 -11.865 -11.304 1.235 1.00 0.00 O ATOM 91 CB GLU A 10 -8.945 -12.685 2.386 1.00 0.00 C ATOM 92 CG GLU A 10 -8.469 -12.443 0.963 1.00 0.00 C ATOM 93 CD GLU A 10 -7.055 -12.939 0.729 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.824 -14.158 0.870 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.181 -12.108 0.404 1.00 0.00 O ATOM 0 H GLU A 10 -10.953 -13.593 0.644 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.722 -13.047 3.541 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.585 -11.877 3.023 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.498 -13.607 2.758 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.145 -12.942 0.268 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.517 -11.376 0.744 1.00 0.00 H new ATOM 102 N LYS A 11 -10.780 -10.425 2.998 1.00 0.00 N ATOM 103 CA LYS A 11 -11.317 -9.084 2.800 1.00 0.00 C ATOM 104 C LYS A 11 -10.790 -8.473 1.506 1.00 0.00 C ATOM 105 O LYS A 11 -9.641 -8.681 1.115 1.00 0.00 O ATOM 106 CB LYS A 11 -10.953 -8.186 3.985 1.00 0.00 C ATOM 107 CG LYS A 11 -11.636 -8.585 5.282 1.00 0.00 C ATOM 108 CD LYS A 11 -10.914 -8.014 6.491 1.00 0.00 C ATOM 109 CE LYS A 11 -9.812 -8.946 6.972 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.323 -9.956 7.940 1.00 0.00 N ATOM 0 H LYS A 11 -10.150 -10.513 3.795 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.402 -9.161 2.730 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.873 -8.210 4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.219 -7.157 3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.668 -8.234 5.274 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.670 -9.672 5.357 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.487 -7.044 6.237 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.628 -7.846 7.297 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.368 -9.455 6.117 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.021 -8.361 7.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.542 -10.572 8.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.724 -9.471 8.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.060 -10.531 7.485 1.00 0.00 H new ATOM 124 N PRO A 12 -11.648 -7.699 0.823 1.00 0.00 N ATOM 125 CA PRO A 12 -11.290 -7.040 -0.436 1.00 0.00 C ATOM 126 C PRO A 12 -10.281 -5.914 -0.235 1.00 0.00 C ATOM 127 O PRO A 12 -9.875 -5.254 -1.192 1.00 0.00 O ATOM 128 CB PRO A 12 -12.624 -6.480 -0.935 1.00 0.00 C ATOM 129 CG PRO A 12 -13.445 -6.304 0.295 1.00 0.00 C ATOM 130 CD PRO A 12 -13.033 -7.408 1.230 1.00 0.00 C ATOM 0 HA PRO A 12 -10.813 -7.727 -1.134 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.485 -5.533 -1.457 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.103 -7.164 -1.636 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.270 -5.326 0.744 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.509 -6.364 0.066 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.088 -7.094 2.272 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.675 -8.283 1.127 1.00 0.00 H new ATOM 138 N TYR A 13 -9.881 -5.701 1.013 1.00 0.00 N ATOM 139 CA TYR A 13 -8.921 -4.653 1.339 1.00 0.00 C ATOM 140 C TYR A 13 -7.680 -5.239 2.005 1.00 0.00 C ATOM 141 O TYR A 13 -7.766 -5.864 3.061 1.00 0.00 O ATOM 142 CB TYR A 13 -9.563 -3.612 2.258 1.00 0.00 C ATOM 143 CG TYR A 13 -10.966 -3.227 1.849 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.217 -2.656 0.608 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.042 -3.434 2.704 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.498 -2.301 0.231 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.326 -3.084 2.335 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.549 -2.517 1.097 1.00 0.00 C ATOM 149 OH TYR A 13 -14.826 -2.167 0.724 1.00 0.00 O ATOM 0 H TYR A 13 -10.206 -6.240 1.816 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.619 -4.170 0.409 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.584 -4.002 3.276 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.939 -2.718 2.272 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.397 -2.487 -0.074 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.871 -3.876 3.674 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.675 -1.857 -0.737 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.151 -3.253 3.011 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.450 -2.386 1.447 1.00 0.00 H new ATOM 159 N GLU A 14 -6.526 -5.032 1.377 1.00 0.00 N ATOM 160 CA GLU A 14 -5.267 -5.540 1.908 1.00 0.00 C ATOM 161 C GLU A 14 -4.102 -4.642 1.499 1.00 0.00 C ATOM 162 O GLU A 14 -4.000 -4.226 0.345 1.00 0.00 O ATOM 163 CB GLU A 14 -5.020 -6.968 1.418 1.00 0.00 C ATOM 164 CG GLU A 14 -4.071 -7.760 2.302 1.00 0.00 C ATOM 165 CD GLU A 14 -3.667 -9.085 1.685 1.00 0.00 C ATOM 166 OE1 GLU A 14 -2.946 -9.069 0.666 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.073 -10.137 2.221 1.00 0.00 O ATOM 0 H GLU A 14 -6.438 -4.517 0.501 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.337 -5.544 2.996 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.973 -7.493 1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.615 -6.931 0.407 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.178 -7.165 2.494 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.546 -7.942 3.266 1.00 0.00 H new ATOM 174 N CYS A 15 -3.226 -4.348 2.454 1.00 0.00 N ATOM 175 CA CYS A 15 -2.069 -3.499 2.195 1.00 0.00 C ATOM 176 C CYS A 15 -1.066 -4.208 1.291 1.00 0.00 C ATOM 177 O CYS A 15 -0.526 -5.257 1.645 1.00 0.00 O ATOM 178 CB CYS A 15 -1.396 -3.104 3.511 1.00 0.00 C ATOM 179 SG CYS A 15 -0.030 -1.915 3.320 1.00 0.00 S ATOM 0 H CYS A 15 -3.295 -4.685 3.414 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.416 -2.599 1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.146 -2.676 4.176 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.016 -4.003 3.996 1.00 0.00 H new ATOM 184 N LYS A 16 -0.820 -3.629 0.120 1.00 0.00 N ATOM 185 CA LYS A 16 0.119 -4.203 -0.836 1.00 0.00 C ATOM 186 C LYS A 16 1.539 -3.717 -0.562 1.00 0.00 C ATOM 187 O LYS A 16 2.350 -3.596 -1.479 1.00 0.00 O ATOM 188 CB LYS A 16 -0.289 -3.839 -2.265 1.00 0.00 C ATOM 189 CG LYS A 16 -1.257 -4.827 -2.892 1.00 0.00 C ATOM 190 CD LYS A 16 -1.080 -4.902 -4.399 1.00 0.00 C ATOM 191 CE LYS A 16 -0.067 -5.968 -4.789 1.00 0.00 C ATOM 192 NZ LYS A 16 1.319 -5.427 -4.832 1.00 0.00 N ATOM 0 H LYS A 16 -1.259 -2.762 -0.189 1.00 0.00 H new ATOM 0 HA LYS A 16 0.096 -5.287 -0.724 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.745 -2.849 -2.263 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.606 -3.777 -2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.103 -5.815 -2.457 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.280 -4.533 -2.659 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.039 -5.121 -4.869 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.754 -3.933 -4.777 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.113 -6.791 -4.076 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.328 -6.377 -5.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.918 -6.052 -5.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.307 -4.475 -5.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.702 -5.376 -3.866 1.00 0.00 H new ATOM 206 N GLU A 17 1.832 -3.442 0.705 1.00 0.00 N ATOM 207 CA GLU A 17 3.155 -2.971 1.098 1.00 0.00 C ATOM 208 C GLU A 17 3.770 -3.890 2.149 1.00 0.00 C ATOM 209 O GLU A 17 4.966 -4.183 2.111 1.00 0.00 O ATOM 210 CB GLU A 17 3.071 -1.542 1.641 1.00 0.00 C ATOM 211 CG GLU A 17 2.134 -0.645 0.850 1.00 0.00 C ATOM 212 CD GLU A 17 2.819 0.021 -0.328 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.799 -0.553 -0.846 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.373 1.116 -0.731 1.00 0.00 O ATOM 0 H GLU A 17 1.172 -3.537 1.476 1.00 0.00 H new ATOM 0 HA GLU A 17 3.793 -2.980 0.214 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.739 -1.575 2.679 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.068 -1.103 1.640 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.291 -1.235 0.489 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.728 0.121 1.510 1.00 0.00 H new ATOM 221 N CYS A 18 2.945 -4.342 3.087 1.00 0.00 N ATOM 222 CA CYS A 18 3.406 -5.227 4.150 1.00 0.00 C ATOM 223 C CYS A 18 2.543 -6.483 4.225 1.00 0.00 C ATOM 224 O CYS A 18 3.049 -7.587 4.425 1.00 0.00 O ATOM 225 CB CYS A 18 3.384 -4.499 5.495 1.00 0.00 C ATOM 226 SG CYS A 18 1.712 -4.071 6.081 1.00 0.00 S ATOM 0 H CYS A 18 1.953 -4.110 3.133 1.00 0.00 H new ATOM 0 HA CYS A 18 4.430 -5.524 3.922 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.871 -5.125 6.243 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.973 -3.586 5.412 1.00 0.00 H new ATOM 231 N GLY A 19 1.235 -6.306 4.063 1.00 0.00 N ATOM 232 CA GLY A 19 0.322 -7.433 4.115 1.00 0.00 C ATOM 233 C GLY A 19 -0.630 -7.354 5.292 1.00 0.00 C ATOM 234 O GLY A 19 -0.507 -8.114 6.253 1.00 0.00 O ATOM 0 H GLY A 19 0.792 -5.403 3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.252 -7.475 3.189 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.895 -8.358 4.176 1.00 0.00 H new ATOM 238 N LYS A 20 -1.582 -6.430 5.220 1.00 0.00 N ATOM 239 CA LYS A 20 -2.560 -6.252 6.287 1.00 0.00 C ATOM 240 C LYS A 20 -3.954 -6.020 5.714 1.00 0.00 C ATOM 241 O LYS A 20 -4.164 -5.107 4.917 1.00 0.00 O ATOM 242 CB LYS A 20 -2.162 -5.075 7.180 1.00 0.00 C ATOM 243 CG LYS A 20 -2.822 -5.099 8.548 1.00 0.00 C ATOM 244 CD LYS A 20 -2.146 -4.137 9.510 1.00 0.00 C ATOM 245 CE LYS A 20 -1.003 -4.807 10.257 1.00 0.00 C ATOM 246 NZ LYS A 20 -0.054 -3.811 10.827 1.00 0.00 N ATOM 0 H LYS A 20 -1.697 -5.792 4.433 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.579 -7.164 6.884 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.080 -5.077 7.308 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.422 -4.144 6.677 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.875 -4.836 8.449 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.782 -6.110 8.955 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.767 -3.276 8.959 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.878 -3.761 10.225 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.406 -5.425 11.059 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.468 -5.473 9.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.710 -4.307 11.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.350 -3.238 10.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.559 -3.191 11.492 1.00 0.00 H new ATOM 260 N ALA A 21 -4.905 -6.853 6.127 1.00 0.00 N ATOM 261 CA ALA A 21 -6.280 -6.736 5.658 1.00 0.00 C ATOM 262 C ALA A 21 -7.154 -6.031 6.689 1.00 0.00 C ATOM 263 O ALA A 21 -6.984 -6.219 7.894 1.00 0.00 O ATOM 264 CB ALA A 21 -6.846 -8.111 5.335 1.00 0.00 C ATOM 0 H ALA A 21 -4.748 -7.616 6.785 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.278 -6.133 4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.874 -8.009 4.986 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.243 -8.579 4.557 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.827 -8.732 6.231 1.00 0.00 H new ATOM 270 N PHE A 22 -8.089 -5.217 6.209 1.00 0.00 N ATOM 271 CA PHE A 22 -8.989 -4.483 7.091 1.00 0.00 C ATOM 272 C PHE A 22 -10.438 -4.638 6.640 1.00 0.00 C ATOM 273 O PHE A 22 -10.743 -4.546 5.451 1.00 0.00 O ATOM 274 CB PHE A 22 -8.609 -3.001 7.122 1.00 0.00 C ATOM 275 CG PHE A 22 -7.227 -2.747 7.654 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.134 -2.734 6.803 1.00 0.00 C ATOM 277 CD2 PHE A 22 -7.022 -2.523 9.006 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.861 -2.500 7.290 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.752 -2.289 9.498 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.670 -2.279 8.639 1.00 0.00 C ATOM 0 H PHE A 22 -8.243 -5.049 5.215 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.893 -4.897 8.095 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.682 -2.594 6.113 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.331 -2.462 7.736 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.278 -2.909 5.747 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.864 -2.531 9.683 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.017 -2.490 6.616 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.605 -2.114 10.554 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.677 -2.099 9.022 1.00 0.00 H new ATOM 290 N SER A 23 -11.327 -4.875 7.599 1.00 0.00 N ATOM 291 CA SER A 23 -12.744 -5.048 7.301 1.00 0.00 C ATOM 292 C SER A 23 -13.300 -3.828 6.574 1.00 0.00 C ATOM 293 O SER A 23 -14.116 -3.955 5.662 1.00 0.00 O ATOM 294 CB SER A 23 -13.532 -5.290 8.590 1.00 0.00 C ATOM 295 OG SER A 23 -13.154 -6.513 9.198 1.00 0.00 O ATOM 0 H SER A 23 -11.091 -4.952 8.588 1.00 0.00 H new ATOM 0 HA SER A 23 -12.849 -5.916 6.650 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.361 -4.467 9.284 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.599 -5.305 8.370 1.00 0.00 H new ATOM 0 HG SER A 23 -13.671 -6.643 10.020 1.00 0.00 H new ATOM 301 N GLN A 24 -12.850 -2.647 6.984 1.00 0.00 N ATOM 302 CA GLN A 24 -13.302 -1.403 6.372 1.00 0.00 C ATOM 303 C GLN A 24 -12.213 -0.803 5.490 1.00 0.00 C ATOM 304 O GLN A 24 -11.090 -1.306 5.442 1.00 0.00 O ATOM 305 CB GLN A 24 -13.712 -0.399 7.451 1.00 0.00 C ATOM 306 CG GLN A 24 -15.110 -0.633 8.000 1.00 0.00 C ATOM 307 CD GLN A 24 -16.180 0.078 7.195 1.00 0.00 C ATOM 308 OE1 GLN A 24 -16.420 -0.251 6.033 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.831 1.058 7.810 1.00 0.00 N ATOM 0 H GLN A 24 -12.173 -2.525 7.737 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.167 -1.628 5.747 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.996 -0.447 8.271 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.657 0.608 7.038 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.318 -1.703 8.009 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.152 -0.292 9.034 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.600 1.298 8.774 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.563 1.571 7.318 1.00 0.00 H new ATOM 318 N THR A 25 -12.551 0.277 4.792 1.00 0.00 N ATOM 319 CA THR A 25 -11.602 0.946 3.911 1.00 0.00 C ATOM 320 C THR A 25 -10.779 1.979 4.671 1.00 0.00 C ATOM 321 O THR A 25 -9.571 2.100 4.465 1.00 0.00 O ATOM 322 CB THR A 25 -12.319 1.639 2.737 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.374 2.472 3.230 1.00 0.00 O ATOM 324 CG2 THR A 25 -12.886 0.614 1.767 1.00 0.00 C ATOM 0 H THR A 25 -13.476 0.707 4.820 1.00 0.00 H new ATOM 0 HA THR A 25 -10.938 0.176 3.518 1.00 0.00 H new ATOM 0 HB THR A 25 -11.590 2.252 2.207 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.824 2.910 2.478 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.387 1.128 0.947 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.076 0.001 1.371 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.601 -0.023 2.288 1.00 0.00 H new ATOM 332 N THR A 26 -11.440 2.724 5.552 1.00 0.00 N ATOM 333 CA THR A 26 -10.769 3.748 6.343 1.00 0.00 C ATOM 334 C THR A 26 -9.678 3.140 7.218 1.00 0.00 C ATOM 335 O THR A 26 -8.668 3.783 7.504 1.00 0.00 O ATOM 336 CB THR A 26 -11.765 4.508 7.238 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.058 5.241 8.245 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.744 3.548 7.895 1.00 0.00 C ATOM 0 H THR A 26 -12.440 2.637 5.735 1.00 0.00 H new ATOM 0 HA THR A 26 -10.318 4.447 5.639 1.00 0.00 H new ATOM 0 HB THR A 26 -12.326 5.201 6.612 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.698 5.723 8.809 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.437 4.108 8.522 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.301 3.014 7.126 1.00 0.00 H new ATOM 0 HG23 THR A 26 -12.196 2.833 8.509 1.00 0.00 H new ATOM 346 N HIS A 27 -9.889 1.897 7.639 1.00 0.00 N ATOM 347 CA HIS A 27 -8.922 1.202 8.481 1.00 0.00 C ATOM 348 C HIS A 27 -7.669 0.842 7.688 1.00 0.00 C ATOM 349 O HIS A 27 -6.582 0.707 8.251 1.00 0.00 O ATOM 350 CB HIS A 27 -9.545 -0.063 9.073 1.00 0.00 C ATOM 351 CG HIS A 27 -10.269 0.174 10.362 1.00 0.00 C ATOM 352 ND1 HIS A 27 -11.420 0.929 10.452 1.00 0.00 N ATOM 353 CD2 HIS A 27 -10.002 -0.252 11.619 1.00 0.00 C ATOM 354 CE1 HIS A 27 -11.827 0.959 11.708 1.00 0.00 C ATOM 355 NE2 HIS A 27 -10.985 0.249 12.437 1.00 0.00 N ATOM 0 H HIS A 27 -10.720 1.351 7.411 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.637 1.872 9.292 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.239 -0.490 8.349 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.761 -0.802 9.237 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.170 -0.871 11.922 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.700 1.476 12.077 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.054 0.097 13.443 1.00 0.00 H new ATOM 363 N LEU A 28 -7.829 0.688 6.378 1.00 0.00 N ATOM 364 CA LEU A 28 -6.711 0.343 5.506 1.00 0.00 C ATOM 365 C LEU A 28 -5.958 1.594 5.066 1.00 0.00 C ATOM 366 O LEU A 28 -4.729 1.642 5.122 1.00 0.00 O ATOM 367 CB LEU A 28 -7.213 -0.423 4.280 1.00 0.00 C ATOM 368 CG LEU A 28 -6.229 -0.542 3.115 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.930 -1.184 3.577 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.846 -1.340 1.976 1.00 0.00 C ATOM 0 H LEU A 28 -8.722 0.796 5.896 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.026 -0.292 6.068 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.496 -1.427 4.595 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.118 0.064 3.917 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.004 0.460 2.750 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.242 -1.260 2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.480 -0.572 4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.136 -2.180 3.969 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.132 -1.415 1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.100 -2.340 2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.748 -0.838 1.627 1.00 0.00 H new ATOM 382 N ILE A 29 -6.703 2.604 4.630 1.00 0.00 N ATOM 383 CA ILE A 29 -6.106 3.857 4.184 1.00 0.00 C ATOM 384 C ILE A 29 -5.289 4.503 5.297 1.00 0.00 C ATOM 385 O ILE A 29 -4.202 5.030 5.057 1.00 0.00 O ATOM 386 CB ILE A 29 -7.178 4.853 3.704 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.963 4.265 2.530 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.535 6.174 3.310 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.234 5.021 2.214 1.00 0.00 C ATOM 0 H ILE A 29 -7.721 2.579 4.576 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.449 3.614 3.349 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.872 5.039 4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.326 4.256 1.646 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.213 3.228 2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.305 6.867 2.973 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.017 6.597 4.170 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.821 6.005 2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.739 4.548 1.371 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.891 5.008 3.084 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.990 6.052 1.959 1.00 0.00 H new ATOM 401 N GLN A 30 -5.818 4.458 6.515 1.00 0.00 N ATOM 402 CA GLN A 30 -5.137 5.039 7.666 1.00 0.00 C ATOM 403 C GLN A 30 -3.783 4.373 7.890 1.00 0.00 C ATOM 404 O GLN A 30 -2.762 5.049 8.025 1.00 0.00 O ATOM 405 CB GLN A 30 -6.001 4.900 8.921 1.00 0.00 C ATOM 406 CG GLN A 30 -5.751 3.614 9.692 1.00 0.00 C ATOM 407 CD GLN A 30 -6.537 3.548 10.987 1.00 0.00 C ATOM 408 OE1 GLN A 30 -7.658 4.049 11.072 1.00 0.00 O ATOM 409 NE2 GLN A 30 -5.951 2.928 12.004 1.00 0.00 N ATOM 0 H GLN A 30 -6.716 4.025 6.731 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.972 6.097 7.463 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.813 5.750 9.577 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.052 4.944 8.635 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.017 2.762 9.066 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.687 3.528 9.912 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.020 2.527 11.889 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.432 2.853 12.901 1.00 0.00 H new ATOM 418 N HIS A 31 -3.782 3.045 7.930 1.00 0.00 N ATOM 419 CA HIS A 31 -2.553 2.287 8.138 1.00 0.00 C ATOM 420 C HIS A 31 -1.550 2.561 7.021 1.00 0.00 C ATOM 421 O HIS A 31 -0.353 2.700 7.270 1.00 0.00 O ATOM 422 CB HIS A 31 -2.857 0.791 8.210 1.00 0.00 C ATOM 423 CG HIS A 31 -1.699 -0.076 7.822 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.858 -0.665 8.743 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.244 -0.452 6.605 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.065 -1.365 8.108 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.147 -1.253 6.809 1.00 0.00 N ATOM 0 H HIS A 31 -4.618 2.471 7.821 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.114 2.607 9.083 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.164 0.540 9.225 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.701 0.569 7.557 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.936 -0.574 9.756 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.665 -0.174 5.650 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.858 -1.932 8.572 1.00 0.00 H new ATOM 435 N GLN A 32 -2.048 2.637 5.791 1.00 0.00 N ATOM 436 CA GLN A 32 -1.195 2.893 4.637 1.00 0.00 C ATOM 437 C GLN A 32 -0.219 4.029 4.923 1.00 0.00 C ATOM 438 O GLN A 32 0.857 4.101 4.327 1.00 0.00 O ATOM 439 CB GLN A 32 -2.047 3.233 3.412 1.00 0.00 C ATOM 440 CG GLN A 32 -2.593 2.010 2.693 1.00 0.00 C ATOM 441 CD GLN A 32 -2.788 2.245 1.208 1.00 0.00 C ATOM 442 OE1 GLN A 32 -2.759 3.383 0.739 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.988 1.167 0.459 1.00 0.00 N ATOM 0 H GLN A 32 -3.037 2.525 5.568 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.622 1.989 4.433 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.880 3.864 3.723 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.448 3.817 2.714 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.910 1.173 2.838 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.545 1.725 3.140 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.004 0.243 0.890 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.125 1.263 -0.547 1.00 0.00 H new ATOM 452 N ARG A 33 -0.600 4.915 5.837 1.00 0.00 N ATOM 453 CA ARG A 33 0.242 6.048 6.200 1.00 0.00 C ATOM 454 C ARG A 33 1.648 5.585 6.569 1.00 0.00 C ATOM 455 O ARG A 33 2.638 6.209 6.188 1.00 0.00 O ATOM 456 CB ARG A 33 -0.377 6.816 7.370 1.00 0.00 C ATOM 457 CG ARG A 33 -1.492 7.762 6.955 1.00 0.00 C ATOM 458 CD ARG A 33 -2.014 8.561 8.139 1.00 0.00 C ATOM 459 NE ARG A 33 -3.183 9.362 7.787 1.00 0.00 N ATOM 460 CZ ARG A 33 -3.671 10.328 8.557 1.00 0.00 C ATOM 461 NH1 ARG A 33 -3.095 10.611 9.717 1.00 0.00 N ATOM 462 NH2 ARG A 33 -4.739 11.013 8.167 1.00 0.00 N ATOM 0 H ARG A 33 -1.486 4.870 6.340 1.00 0.00 H new ATOM 0 HA ARG A 33 0.311 6.709 5.336 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.768 6.103 8.096 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.404 7.387 7.873 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.125 8.444 6.188 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.308 7.192 6.511 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.272 7.880 8.950 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.225 9.215 8.511 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.651 9.169 6.901 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.275 10.086 10.020 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.472 11.353 10.306 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.185 10.798 7.276 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.113 11.755 8.759 1.00 0.00 H new ATOM 476 N VAL A 34 1.727 4.487 7.314 1.00 0.00 N ATOM 477 CA VAL A 34 3.012 3.940 7.734 1.00 0.00 C ATOM 478 C VAL A 34 3.905 3.651 6.533 1.00 0.00 C ATOM 479 O VAL A 34 5.111 3.446 6.678 1.00 0.00 O ATOM 480 CB VAL A 34 2.830 2.645 8.548 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.848 2.864 9.688 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.370 1.509 7.647 1.00 0.00 C ATOM 0 H VAL A 34 0.917 3.959 7.639 1.00 0.00 H new ATOM 0 HA VAL A 34 3.487 4.693 8.363 1.00 0.00 H new ATOM 0 HB VAL A 34 3.793 2.369 8.978 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.732 1.938 10.252 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.225 3.646 10.348 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.882 3.165 9.283 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.247 0.602 8.239 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.419 1.773 7.185 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.115 1.337 6.870 1.00 0.00 H new ATOM 492 N HIS A 35 3.307 3.637 5.347 1.00 0.00 N ATOM 493 CA HIS A 35 4.049 3.374 4.119 1.00 0.00 C ATOM 494 C HIS A 35 4.126 4.628 3.252 1.00 0.00 C ATOM 495 O HIS A 35 4.298 4.545 2.036 1.00 0.00 O ATOM 496 CB HIS A 35 3.393 2.238 3.335 1.00 0.00 C ATOM 497 CG HIS A 35 3.246 0.973 4.123 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.316 0.178 4.477 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.146 0.368 4.629 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.880 -0.863 5.164 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.567 -0.771 5.271 1.00 0.00 N ATOM 0 H HIS A 35 2.310 3.805 5.210 1.00 0.00 H new ATOM 0 HA HIS A 35 5.062 3.079 4.392 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.409 2.562 2.997 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.985 2.034 2.443 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.292 0.365 4.245 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.127 0.716 4.544 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.493 -1.654 5.569 1.00 0.00 H new ATOM 509 N THR A 36 3.998 5.789 3.887 1.00 0.00 N ATOM 510 CA THR A 36 4.051 7.059 3.174 1.00 0.00 C ATOM 511 C THR A 36 5.192 7.930 3.687 1.00 0.00 C ATOM 512 O THR A 36 5.949 8.503 2.905 1.00 0.00 O ATOM 513 CB THR A 36 2.727 7.835 3.310 1.00 0.00 C ATOM 514 OG1 THR A 36 2.674 8.496 4.579 1.00 0.00 O ATOM 515 CG2 THR A 36 1.535 6.901 3.168 1.00 0.00 C ATOM 0 H THR A 36 3.857 5.876 4.893 1.00 0.00 H new ATOM 0 HA THR A 36 4.220 6.825 2.123 1.00 0.00 H new ATOM 0 HB THR A 36 2.683 8.577 2.513 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.669 7.828 5.296 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.612 7.472 3.268 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.562 6.423 2.189 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.576 6.138 3.946 1.00 0.00 H new ATOM 523 N GLY A 37 5.310 8.025 5.008 1.00 0.00 N ATOM 524 CA GLY A 37 6.363 8.828 5.603 1.00 0.00 C ATOM 525 C GLY A 37 7.695 8.105 5.636 1.00 0.00 C ATOM 526 O GLY A 37 8.525 8.280 4.745 1.00 0.00 O ATOM 0 H GLY A 37 4.696 7.560 5.677 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.470 9.755 5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.077 9.102 6.618 1.00 0.00 H new ATOM 530 N GLU A 38 7.900 7.293 6.669 1.00 0.00 N ATOM 531 CA GLU A 38 9.142 6.544 6.815 1.00 0.00 C ATOM 532 C GLU A 38 9.317 5.551 5.670 1.00 0.00 C ATOM 533 O GLU A 38 8.348 5.162 5.016 1.00 0.00 O ATOM 534 CB GLU A 38 9.162 5.803 8.154 1.00 0.00 C ATOM 535 CG GLU A 38 9.105 6.725 9.360 1.00 0.00 C ATOM 536 CD GLU A 38 10.440 7.380 9.658 1.00 0.00 C ATOM 537 OE1 GLU A 38 10.895 8.201 8.834 1.00 0.00 O ATOM 538 OE2 GLU A 38 11.030 7.071 10.714 1.00 0.00 O ATOM 0 H GLU A 38 7.223 7.138 7.416 1.00 0.00 H new ATOM 0 HA GLU A 38 9.969 7.253 6.787 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.317 5.116 8.192 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.067 5.198 8.212 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.356 7.498 9.187 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.781 6.157 10.232 1.00 0.00 H new ATOM 545 N LYS A 39 10.559 5.144 5.432 1.00 0.00 N ATOM 546 CA LYS A 39 10.863 4.196 4.366 1.00 0.00 C ATOM 547 C LYS A 39 11.307 2.855 4.942 1.00 0.00 C ATOM 548 O LYS A 39 12.497 2.549 5.019 1.00 0.00 O ATOM 549 CB LYS A 39 11.955 4.758 3.453 1.00 0.00 C ATOM 550 CG LYS A 39 11.479 5.891 2.561 1.00 0.00 C ATOM 551 CD LYS A 39 12.315 5.995 1.296 1.00 0.00 C ATOM 552 CE LYS A 39 11.848 5.007 0.237 1.00 0.00 C ATOM 553 NZ LYS A 39 12.505 5.252 -1.077 1.00 0.00 N ATOM 0 H LYS A 39 11.372 5.456 5.963 1.00 0.00 H new ATOM 0 HA LYS A 39 9.956 4.039 3.783 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.783 5.113 4.067 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.344 3.954 2.828 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.434 5.731 2.295 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.528 6.832 3.109 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.255 7.009 0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.362 5.807 1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.064 3.991 0.567 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.767 5.082 0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.161 4.559 -1.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.278 6.213 -1.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.535 5.156 -0.973 1.00 0.00 H new ATOM 567 N PRO A 40 10.329 2.035 5.354 1.00 0.00 N ATOM 568 CA PRO A 40 10.595 0.712 5.928 1.00 0.00 C ATOM 569 C PRO A 40 11.120 -0.275 4.890 1.00 0.00 C ATOM 570 O PRO A 40 11.215 0.047 3.706 1.00 0.00 O ATOM 571 CB PRO A 40 9.225 0.267 6.444 1.00 0.00 C ATOM 572 CG PRO A 40 8.244 1.013 5.607 1.00 0.00 C ATOM 573 CD PRO A 40 8.889 2.335 5.292 1.00 0.00 C ATOM 0 HA PRO A 40 11.364 0.749 6.699 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.094 -0.810 6.342 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.104 0.504 7.501 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.013 0.464 4.694 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.304 1.155 6.140 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.597 2.700 4.308 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.607 3.102 6.013 1.00 0.00 H new ATOM 581 N SER A 41 11.459 -1.478 5.343 1.00 0.00 N ATOM 582 CA SER A 41 11.977 -2.511 4.454 1.00 0.00 C ATOM 583 C SER A 41 11.230 -3.826 4.656 1.00 0.00 C ATOM 584 O SER A 41 10.734 -4.110 5.745 1.00 0.00 O ATOM 585 CB SER A 41 13.473 -2.718 4.695 1.00 0.00 C ATOM 586 OG SER A 41 14.000 -3.701 3.821 1.00 0.00 O ATOM 0 H SER A 41 11.384 -1.761 6.320 1.00 0.00 H new ATOM 0 HA SER A 41 11.825 -2.181 3.426 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.002 -1.776 4.549 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.639 -3.020 5.729 1.00 0.00 H new ATOM 0 HG SER A 41 14.958 -3.813 3.994 1.00 0.00 H new ATOM 592 N GLY A 42 11.156 -4.626 3.597 1.00 0.00 N ATOM 593 CA GLY A 42 10.469 -5.902 3.678 1.00 0.00 C ATOM 594 C GLY A 42 10.511 -6.667 2.370 1.00 0.00 C ATOM 595 O GLY A 42 11.054 -6.199 1.369 1.00 0.00 O ATOM 0 H GLY A 42 11.559 -4.414 2.685 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.923 -6.506 4.464 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.431 -5.735 3.964 1.00 0.00 H new ATOM 599 N PRO A 43 9.927 -7.875 2.367 1.00 0.00 N ATOM 600 CA PRO A 43 9.887 -8.732 1.179 1.00 0.00 C ATOM 601 C PRO A 43 8.970 -8.178 0.094 1.00 0.00 C ATOM 602 O PRO A 43 9.276 -8.265 -1.095 1.00 0.00 O ATOM 603 CB PRO A 43 9.341 -10.058 1.716 1.00 0.00 C ATOM 604 CG PRO A 43 8.555 -9.681 2.925 1.00 0.00 C ATOM 605 CD PRO A 43 9.260 -8.496 3.524 1.00 0.00 C ATOM 0 HA PRO A 43 10.865 -8.818 0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.715 -10.557 0.976 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.148 -10.746 1.967 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.528 -9.431 2.660 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.509 -10.507 3.634 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.559 -7.810 4.000 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.977 -8.799 4.287 1.00 0.00 H new ATOM 613 N SER A 44 7.845 -7.608 0.512 1.00 0.00 N ATOM 614 CA SER A 44 6.881 -7.042 -0.424 1.00 0.00 C ATOM 615 C SER A 44 7.581 -6.175 -1.467 1.00 0.00 C ATOM 616 O SER A 44 8.403 -5.323 -1.131 1.00 0.00 O ATOM 617 CB SER A 44 5.835 -6.213 0.325 1.00 0.00 C ATOM 618 OG SER A 44 4.763 -5.852 -0.529 1.00 0.00 O ATOM 0 H SER A 44 7.578 -7.526 1.493 1.00 0.00 H new ATOM 0 HA SER A 44 6.383 -7.866 -0.935 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.453 -6.783 1.172 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.300 -5.314 0.729 1.00 0.00 H new ATOM 0 HG SER A 44 3.980 -5.616 0.011 1.00 0.00 H new ATOM 624 N SER A 45 7.247 -6.400 -2.734 1.00 0.00 N ATOM 625 CA SER A 45 7.846 -5.643 -3.828 1.00 0.00 C ATOM 626 C SER A 45 6.853 -4.635 -4.398 1.00 0.00 C ATOM 627 O SER A 45 7.203 -3.487 -4.668 1.00 0.00 O ATOM 628 CB SER A 45 8.319 -6.590 -4.932 1.00 0.00 C ATOM 629 OG SER A 45 7.220 -7.164 -5.618 1.00 0.00 O ATOM 0 H SER A 45 6.566 -7.100 -3.028 1.00 0.00 H new ATOM 0 HA SER A 45 8.704 -5.099 -3.434 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.948 -6.046 -5.637 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.934 -7.379 -4.499 1.00 0.00 H new ATOM 0 HG SER A 45 7.549 -7.764 -6.320 1.00 0.00 H new ATOM 635 N GLY A 46 5.611 -5.074 -4.579 1.00 0.00 N ATOM 636 CA GLY A 46 4.586 -4.199 -5.116 1.00 0.00 C ATOM 637 C GLY A 46 4.629 -4.116 -6.629 1.00 0.00 C ATOM 638 O GLY A 46 3.855 -4.808 -7.289 1.00 0.00 O ATOM 0 H GLY A 46 5.297 -6.020 -4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.606 -4.558 -4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.709 -3.200 -4.697 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 1.045 -1.933 5.348 1.00 0.00 ZN