USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 307 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD 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 32:sc= 0.8 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 11 LYS NZ :NH3+ -116:sc= 0 (180deg=-1.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -5.47! C(o=-5.5!,f=-11!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -165:sc= -0.753 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0848 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0974 USER MOD Single : A 30 GLN : amide:sc= -5.44! C(o=-5.4!,f=-8.7!) USER MOD Single : A 34 THR OG1 : rot -88:sc= 1.26 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.738 -34.110 -8.283 1.00 0.00 N ATOM 2 CA GLY A 1 7.484 -33.508 -8.696 1.00 0.00 C ATOM 3 C GLY A 1 6.732 -32.882 -7.538 1.00 0.00 C ATOM 4 O GLY A 1 6.487 -33.534 -6.523 1.00 0.00 O ATOM 0 H1 GLY A 1 9.214 -34.524 -9.110 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.349 -33.383 -7.860 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.551 -34.856 -7.582 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.681 -32.747 -9.451 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.857 -34.267 -9.164 1.00 0.00 H new ATOM 8 N SER A 2 6.365 -31.614 -7.689 1.00 0.00 N ATOM 9 CA SER A 2 5.641 -30.898 -6.645 1.00 0.00 C ATOM 10 C SER A 2 5.208 -29.518 -7.132 1.00 0.00 C ATOM 11 O SER A 2 5.990 -28.791 -7.745 1.00 0.00 O ATOM 12 CB SER A 2 6.511 -30.760 -5.394 1.00 0.00 C ATOM 13 OG SER A 2 7.743 -30.128 -5.697 1.00 0.00 O ATOM 0 H SER A 2 6.557 -31.061 -8.524 1.00 0.00 H new ATOM 0 HA SER A 2 4.749 -31.473 -6.397 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.978 -30.182 -4.639 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.699 -31.745 -4.968 1.00 0.00 H new ATOM 0 HG SER A 2 8.280 -30.050 -4.881 1.00 0.00 H new ATOM 19 N SER A 3 3.957 -29.166 -6.855 1.00 0.00 N ATOM 20 CA SER A 3 3.418 -27.875 -7.268 1.00 0.00 C ATOM 21 C SER A 3 2.174 -27.522 -6.457 1.00 0.00 C ATOM 22 O SER A 3 1.496 -28.400 -5.927 1.00 0.00 O ATOM 23 CB SER A 3 3.079 -27.894 -8.760 1.00 0.00 C ATOM 24 OG SER A 3 4.214 -27.569 -9.544 1.00 0.00 O ATOM 0 H SER A 3 3.298 -29.756 -6.347 1.00 0.00 H new ATOM 0 HA SER A 3 4.178 -27.116 -7.085 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.710 -28.881 -9.040 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.277 -27.184 -8.963 1.00 0.00 H new ATOM 0 HG SER A 3 5.024 -27.892 -9.097 1.00 0.00 H new ATOM 30 N GLY A 4 1.882 -26.228 -6.367 1.00 0.00 N ATOM 31 CA GLY A 4 0.722 -25.780 -5.620 1.00 0.00 C ATOM 32 C GLY A 4 -0.153 -24.836 -6.420 1.00 0.00 C ATOM 33 O GLY A 4 -0.395 -25.058 -7.606 1.00 0.00 O ATOM 0 H GLY A 4 2.428 -25.482 -6.798 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.134 -26.645 -5.315 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.051 -25.281 -4.709 1.00 0.00 H new ATOM 37 N SER A 5 -0.631 -23.779 -5.769 1.00 0.00 N ATOM 38 CA SER A 5 -1.490 -22.801 -6.426 1.00 0.00 C ATOM 39 C SER A 5 -1.770 -21.618 -5.504 1.00 0.00 C ATOM 40 O SER A 5 -1.536 -21.688 -4.297 1.00 0.00 O ATOM 41 CB SER A 5 -2.807 -23.452 -6.853 1.00 0.00 C ATOM 42 OG SER A 5 -3.395 -22.750 -7.935 1.00 0.00 O ATOM 0 H SER A 5 -0.438 -23.579 -4.788 1.00 0.00 H new ATOM 0 HA SER A 5 -0.970 -22.435 -7.311 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.628 -24.488 -7.142 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.497 -23.471 -6.010 1.00 0.00 H new ATOM 0 HG SER A 5 -4.234 -23.186 -8.191 1.00 0.00 H new ATOM 48 N SER A 6 -2.272 -20.531 -6.081 1.00 0.00 N ATOM 49 CA SER A 6 -2.581 -19.331 -5.313 1.00 0.00 C ATOM 50 C SER A 6 -4.007 -18.863 -5.586 1.00 0.00 C ATOM 51 O SER A 6 -4.233 -17.956 -6.386 1.00 0.00 O ATOM 52 CB SER A 6 -1.592 -18.214 -5.653 1.00 0.00 C ATOM 53 OG SER A 6 -1.401 -17.348 -4.548 1.00 0.00 O ATOM 0 H SER A 6 -2.473 -20.457 -7.078 1.00 0.00 H new ATOM 0 HA SER A 6 -2.494 -19.575 -4.254 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.637 -18.648 -5.949 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.961 -17.644 -6.506 1.00 0.00 H new ATOM 0 HG SER A 6 -0.764 -16.644 -4.790 1.00 0.00 H new ATOM 59 N GLY A 7 -4.968 -19.491 -4.914 1.00 0.00 N ATOM 60 CA GLY A 7 -6.361 -19.127 -5.098 1.00 0.00 C ATOM 61 C GLY A 7 -6.682 -18.769 -6.535 1.00 0.00 C ATOM 62 O GLY A 7 -6.061 -19.286 -7.463 1.00 0.00 O ATOM 0 H GLY A 7 -4.807 -20.245 -4.246 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.995 -19.956 -4.783 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.600 -18.281 -4.454 1.00 0.00 H new ATOM 66 N GLU A 8 -7.656 -17.883 -6.719 1.00 0.00 N ATOM 67 CA GLU A 8 -8.060 -17.460 -8.055 1.00 0.00 C ATOM 68 C GLU A 8 -8.916 -16.198 -7.990 1.00 0.00 C ATOM 69 O GLU A 8 -9.868 -16.119 -7.215 1.00 0.00 O ATOM 70 CB GLU A 8 -8.834 -18.578 -8.757 1.00 0.00 C ATOM 71 CG GLU A 8 -10.146 -18.930 -8.077 1.00 0.00 C ATOM 72 CD GLU A 8 -10.967 -19.926 -8.872 1.00 0.00 C ATOM 73 OE1 GLU A 8 -11.370 -19.590 -10.006 1.00 0.00 O ATOM 74 OE2 GLU A 8 -11.208 -21.040 -8.362 1.00 0.00 O ATOM 0 H GLU A 8 -8.179 -17.445 -5.961 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.158 -17.239 -8.626 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.037 -18.278 -9.785 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.208 -19.469 -8.802 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.940 -19.342 -7.089 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.729 -18.021 -7.928 1.00 0.00 H new ATOM 81 N GLY A 9 -8.569 -15.212 -8.812 1.00 0.00 N ATOM 82 CA GLY A 9 -9.314 -13.966 -8.832 1.00 0.00 C ATOM 83 C GLY A 9 -8.446 -12.778 -9.194 1.00 0.00 C ATOM 84 O GLY A 9 -7.841 -12.155 -8.322 1.00 0.00 O ATOM 0 H GLY A 9 -7.786 -15.254 -9.464 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.132 -14.046 -9.548 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.763 -13.799 -7.853 1.00 0.00 H new ATOM 88 N GLU A 10 -8.383 -12.463 -10.484 1.00 0.00 N ATOM 89 CA GLU A 10 -7.580 -11.342 -10.958 1.00 0.00 C ATOM 90 C GLU A 10 -8.321 -10.022 -10.765 1.00 0.00 C ATOM 91 O GLU A 10 -9.499 -9.902 -11.102 1.00 0.00 O ATOM 92 CB GLU A 10 -7.226 -11.529 -12.435 1.00 0.00 C ATOM 93 CG GLU A 10 -8.399 -11.311 -13.375 1.00 0.00 C ATOM 94 CD GLU A 10 -9.462 -12.383 -13.240 1.00 0.00 C ATOM 95 OE1 GLU A 10 -9.203 -13.532 -13.654 1.00 0.00 O ATOM 96 OE2 GLU A 10 -10.554 -12.073 -12.720 1.00 0.00 O ATOM 0 H GLU A 10 -8.878 -12.968 -11.219 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.661 -11.312 -10.372 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.427 -10.836 -12.699 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.836 -12.536 -12.582 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.844 -10.336 -13.175 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.037 -11.291 -14.403 1.00 0.00 H new ATOM 103 N LYS A 11 -7.622 -9.033 -10.219 1.00 0.00 N ATOM 104 CA LYS A 11 -8.210 -7.720 -9.980 1.00 0.00 C ATOM 105 C LYS A 11 -7.571 -6.666 -10.878 1.00 0.00 C ATOM 106 O LYS A 11 -6.376 -6.708 -11.172 1.00 0.00 O ATOM 107 CB LYS A 11 -8.044 -7.324 -8.512 1.00 0.00 C ATOM 108 CG LYS A 11 -8.860 -8.176 -7.555 1.00 0.00 C ATOM 109 CD LYS A 11 -8.958 -7.535 -6.181 1.00 0.00 C ATOM 110 CE LYS A 11 -9.389 -8.542 -5.126 1.00 0.00 C ATOM 111 NZ LYS A 11 -9.004 -8.107 -3.755 1.00 0.00 N ATOM 0 H LYS A 11 -6.646 -9.116 -9.933 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.273 -7.777 -10.216 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.991 -7.397 -8.242 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.332 -6.280 -8.391 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.861 -8.323 -7.961 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.404 -9.162 -7.466 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.992 -7.110 -5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.671 -6.711 -6.213 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.469 -8.678 -5.174 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.936 -9.510 -5.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.319 -8.780 -3.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.574 -7.161 -3.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.850 -8.075 -3.151 1.00 0.00 H new ATOM 125 N PRO A 12 -8.382 -5.696 -11.324 1.00 0.00 N ATOM 126 CA PRO A 12 -7.917 -4.611 -12.192 1.00 0.00 C ATOM 127 C PRO A 12 -6.995 -3.639 -11.463 1.00 0.00 C ATOM 128 O PRO A 12 -6.246 -2.890 -12.091 1.00 0.00 O ATOM 129 CB PRO A 12 -9.212 -3.909 -12.608 1.00 0.00 C ATOM 130 CG PRO A 12 -10.175 -4.210 -11.513 1.00 0.00 C ATOM 131 CD PRO A 12 -9.817 -5.583 -11.013 1.00 0.00 C ATOM 0 HA PRO A 12 -7.330 -4.984 -13.031 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.062 -2.835 -12.719 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.574 -4.281 -13.567 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.101 -3.472 -10.714 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.202 -4.183 -11.878 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.006 -5.683 -9.944 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.399 -6.357 -11.513 1.00 0.00 H new ATOM 139 N TYR A 13 -7.054 -3.658 -10.137 1.00 0.00 N ATOM 140 CA TYR A 13 -6.225 -2.777 -9.322 1.00 0.00 C ATOM 141 C TYR A 13 -5.021 -3.527 -8.762 1.00 0.00 C ATOM 142 O TYR A 13 -5.030 -3.965 -7.612 1.00 0.00 O ATOM 143 CB TYR A 13 -7.048 -2.183 -8.178 1.00 0.00 C ATOM 144 CG TYR A 13 -8.332 -1.527 -8.632 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.313 -0.327 -9.332 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.565 -2.108 -8.362 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.484 0.276 -9.748 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.741 -1.513 -8.776 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.696 -0.321 -9.468 1.00 0.00 C ATOM 150 OH TYR A 13 -11.865 0.276 -9.882 1.00 0.00 O ATOM 0 H TYR A 13 -7.667 -4.274 -9.603 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.863 -1.969 -9.958 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.286 -2.972 -7.465 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.442 -1.448 -7.649 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.366 0.142 -9.555 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.605 -3.041 -7.819 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.451 1.210 -10.290 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.691 -1.979 -8.559 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.628 -0.273 -9.606 1.00 0.00 H new ATOM 160 N GLN A 14 -3.985 -3.668 -9.583 1.00 0.00 N ATOM 161 CA GLN A 14 -2.773 -4.365 -9.170 1.00 0.00 C ATOM 162 C GLN A 14 -1.541 -3.496 -9.400 1.00 0.00 C ATOM 163 O GLN A 14 -1.155 -3.236 -10.540 1.00 0.00 O ATOM 164 CB GLN A 14 -2.631 -5.683 -9.933 1.00 0.00 C ATOM 165 CG GLN A 14 -1.361 -6.447 -9.598 1.00 0.00 C ATOM 166 CD GLN A 14 -1.522 -7.345 -8.387 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.564 -6.873 -7.251 1.00 0.00 O ATOM 168 NE2 GLN A 14 -1.615 -8.648 -8.625 1.00 0.00 N ATOM 0 H GLN A 14 -3.961 -3.309 -10.537 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.852 -4.578 -8.104 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.493 -6.314 -9.715 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.649 -5.477 -11.003 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.068 -7.051 -10.457 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.553 -5.739 -9.415 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.575 -8.996 -9.583 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.726 -9.301 -7.850 1.00 0.00 H new ATOM 177 N CYS A 15 -0.927 -3.048 -8.310 1.00 0.00 N ATOM 178 CA CYS A 15 0.261 -2.208 -8.392 1.00 0.00 C ATOM 179 C CYS A 15 1.469 -3.016 -8.857 1.00 0.00 C ATOM 180 O CYS A 15 1.936 -3.913 -8.155 1.00 0.00 O ATOM 181 CB CYS A 15 0.554 -1.569 -7.033 1.00 0.00 C ATOM 182 SG CYS A 15 2.114 -0.630 -6.973 1.00 0.00 S ATOM 0 H CYS A 15 -1.233 -3.253 -7.359 1.00 0.00 H new ATOM 0 HA CYS A 15 0.069 -1.422 -9.122 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.269 -0.903 -6.772 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.584 -2.351 -6.275 1.00 0.00 H new ATOM 187 N SER A 16 1.969 -2.692 -10.045 1.00 0.00 N ATOM 188 CA SER A 16 3.120 -3.389 -10.606 1.00 0.00 C ATOM 189 C SER A 16 4.401 -3.004 -9.871 1.00 0.00 C ATOM 190 O SER A 16 5.222 -3.860 -9.544 1.00 0.00 O ATOM 191 CB SER A 16 3.259 -3.072 -12.096 1.00 0.00 C ATOM 192 OG SER A 16 2.487 -3.964 -12.882 1.00 0.00 O ATOM 0 H SER A 16 1.595 -1.951 -10.638 1.00 0.00 H new ATOM 0 HA SER A 16 2.959 -4.460 -10.483 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.940 -2.047 -12.284 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.307 -3.138 -12.389 1.00 0.00 H new ATOM 0 HG SER A 16 2.592 -3.739 -13.830 1.00 0.00 H new ATOM 198 N GLU A 17 4.563 -1.709 -9.616 1.00 0.00 N ATOM 199 CA GLU A 17 5.743 -1.210 -8.921 1.00 0.00 C ATOM 200 C GLU A 17 6.221 -2.211 -7.873 1.00 0.00 C ATOM 201 O GLU A 17 7.392 -2.591 -7.849 1.00 0.00 O ATOM 202 CB GLU A 17 5.441 0.135 -8.257 1.00 0.00 C ATOM 203 CG GLU A 17 6.683 0.950 -7.940 1.00 0.00 C ATOM 204 CD GLU A 17 6.372 2.202 -7.143 1.00 0.00 C ATOM 205 OE1 GLU A 17 5.280 2.775 -7.340 1.00 0.00 O ATOM 206 OE2 GLU A 17 7.221 2.607 -6.321 1.00 0.00 O ATOM 0 H GLU A 17 3.892 -0.988 -9.880 1.00 0.00 H new ATOM 0 HA GLU A 17 6.536 -1.074 -9.657 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.793 0.717 -8.912 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.887 -0.041 -7.335 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.385 0.332 -7.380 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.177 1.230 -8.871 1.00 0.00 H new ATOM 213 N CYS A 18 5.306 -2.634 -7.007 1.00 0.00 N ATOM 214 CA CYS A 18 5.632 -3.589 -5.955 1.00 0.00 C ATOM 215 C CYS A 18 4.974 -4.940 -6.224 1.00 0.00 C ATOM 216 O CYS A 18 5.615 -5.985 -6.125 1.00 0.00 O ATOM 217 CB CYS A 18 5.184 -3.054 -4.594 1.00 0.00 C ATOM 218 SG CYS A 18 3.386 -2.805 -4.447 1.00 0.00 S ATOM 0 H CYS A 18 4.332 -2.330 -7.013 1.00 0.00 H new ATOM 0 HA CYS A 18 6.713 -3.726 -5.946 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.508 -3.748 -3.818 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.688 -2.106 -4.405 1.00 0.00 H new ATOM 223 N GLY A 19 3.689 -4.908 -6.565 1.00 0.00 N ATOM 224 CA GLY A 19 2.965 -6.135 -6.843 1.00 0.00 C ATOM 225 C GLY A 19 1.885 -6.416 -5.817 1.00 0.00 C ATOM 226 O GLY A 19 1.791 -7.526 -5.292 1.00 0.00 O ATOM 0 H GLY A 19 3.137 -4.055 -6.654 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.513 -6.070 -7.833 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.666 -6.970 -6.866 1.00 0.00 H new ATOM 230 N LYS A 20 1.069 -5.409 -5.529 1.00 0.00 N ATOM 231 CA LYS A 20 -0.010 -5.551 -4.559 1.00 0.00 C ATOM 232 C LYS A 20 -1.365 -5.290 -5.210 1.00 0.00 C ATOM 233 O LYS A 20 -1.533 -4.320 -5.948 1.00 0.00 O ATOM 234 CB LYS A 20 0.198 -4.588 -3.388 1.00 0.00 C ATOM 235 CG LYS A 20 1.016 -5.180 -2.253 1.00 0.00 C ATOM 236 CD LYS A 20 0.910 -4.339 -0.992 1.00 0.00 C ATOM 237 CE LYS A 20 1.871 -4.821 0.083 1.00 0.00 C ATOM 238 NZ LYS A 20 1.325 -5.986 0.833 1.00 0.00 N ATOM 0 H LYS A 20 1.134 -4.484 -5.954 1.00 0.00 H new ATOM 0 HA LYS A 20 0.004 -6.575 -4.186 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.694 -3.688 -3.752 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.775 -4.282 -3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.672 -6.193 -2.046 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.061 -5.253 -2.556 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.122 -3.297 -1.230 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.111 -4.378 -0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.820 -5.097 -0.376 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.077 -4.006 0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.010 -6.285 1.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.432 -5.716 1.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.152 -6.772 0.175 1.00 0.00 H new ATOM 252 N SER A 21 -2.329 -6.162 -4.929 1.00 0.00 N ATOM 253 CA SER A 21 -3.668 -6.027 -5.490 1.00 0.00 C ATOM 254 C SER A 21 -4.630 -5.436 -4.463 1.00 0.00 C ATOM 255 O SER A 21 -4.463 -5.626 -3.258 1.00 0.00 O ATOM 256 CB SER A 21 -4.184 -7.386 -5.966 1.00 0.00 C ATOM 257 OG SER A 21 -5.469 -7.267 -6.553 1.00 0.00 O ATOM 0 H SER A 21 -2.207 -6.969 -4.317 1.00 0.00 H new ATOM 0 HA SER A 21 -3.612 -5.349 -6.342 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.488 -7.809 -6.690 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.228 -8.077 -5.124 1.00 0.00 H new ATOM 0 HG SER A 21 -5.876 -8.155 -6.631 1.00 0.00 H new ATOM 263 N PHE A 22 -5.637 -4.719 -4.949 1.00 0.00 N ATOM 264 CA PHE A 22 -6.626 -4.099 -4.074 1.00 0.00 C ATOM 265 C PHE A 22 -8.029 -4.237 -4.656 1.00 0.00 C ATOM 266 O PHE A 22 -8.198 -4.431 -5.860 1.00 0.00 O ATOM 267 CB PHE A 22 -6.293 -2.621 -3.860 1.00 0.00 C ATOM 268 CG PHE A 22 -4.843 -2.370 -3.559 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.242 -2.950 -2.453 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.082 -1.555 -4.380 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.908 -2.720 -2.173 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.748 -1.322 -4.105 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.160 -1.906 -3.001 1.00 0.00 C ATOM 0 H PHE A 22 -5.790 -4.553 -5.944 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.598 -4.613 -3.113 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.573 -2.061 -4.752 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.898 -2.236 -3.039 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.822 -3.588 -1.803 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.536 -1.096 -5.246 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.451 -3.176 -1.307 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.166 -0.684 -4.753 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.117 -1.727 -2.785 1.00 0.00 H new ATOM 283 N SER A 23 -9.035 -4.136 -3.792 1.00 0.00 N ATOM 284 CA SER A 23 -10.424 -4.254 -4.219 1.00 0.00 C ATOM 285 C SER A 23 -11.073 -2.879 -4.342 1.00 0.00 C ATOM 286 O SER A 23 -12.206 -2.674 -3.909 1.00 0.00 O ATOM 287 CB SER A 23 -11.212 -5.116 -3.230 1.00 0.00 C ATOM 288 OG SER A 23 -11.316 -4.479 -1.969 1.00 0.00 O ATOM 0 H SER A 23 -8.913 -3.973 -2.793 1.00 0.00 H new ATOM 0 HA SER A 23 -10.438 -4.732 -5.198 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.209 -5.310 -3.626 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.721 -6.082 -3.113 1.00 0.00 H new ATOM 0 HG SER A 23 -11.825 -5.049 -1.356 1.00 0.00 H new ATOM 294 N GLY A 24 -10.345 -1.938 -4.936 1.00 0.00 N ATOM 295 CA GLY A 24 -10.865 -0.594 -5.106 1.00 0.00 C ATOM 296 C GLY A 24 -9.870 0.332 -5.776 1.00 0.00 C ATOM 297 O GLY A 24 -8.669 0.062 -5.785 1.00 0.00 O ATOM 0 H GLY A 24 -9.404 -2.083 -5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.778 -0.633 -5.701 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.137 -0.187 -4.132 1.00 0.00 H new ATOM 301 N SER A 25 -10.370 1.426 -6.341 1.00 0.00 N ATOM 302 CA SER A 25 -9.516 2.393 -7.022 1.00 0.00 C ATOM 303 C SER A 25 -8.732 3.229 -6.016 1.00 0.00 C ATOM 304 O SER A 25 -7.535 3.465 -6.187 1.00 0.00 O ATOM 305 CB SER A 25 -10.357 3.307 -7.916 1.00 0.00 C ATOM 306 OG SER A 25 -11.142 4.196 -7.140 1.00 0.00 O ATOM 0 H SER A 25 -11.362 1.665 -6.341 1.00 0.00 H new ATOM 0 HA SER A 25 -8.808 1.842 -7.641 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.703 3.876 -8.577 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.006 2.704 -8.551 1.00 0.00 H new ATOM 0 HG SER A 25 -11.669 4.771 -7.734 1.00 0.00 H new ATOM 312 N TYR A 26 -9.414 3.674 -4.967 1.00 0.00 N ATOM 313 CA TYR A 26 -8.782 4.486 -3.933 1.00 0.00 C ATOM 314 C TYR A 26 -7.639 3.727 -3.267 1.00 0.00 C ATOM 315 O TYR A 26 -6.558 4.275 -3.051 1.00 0.00 O ATOM 316 CB TYR A 26 -9.813 4.903 -2.882 1.00 0.00 C ATOM 317 CG TYR A 26 -9.214 5.172 -1.520 1.00 0.00 C ATOM 318 CD1 TYR A 26 -8.324 6.221 -1.326 1.00 0.00 C ATOM 319 CD2 TYR A 26 -9.537 4.377 -0.428 1.00 0.00 C ATOM 320 CE1 TYR A 26 -7.774 6.471 -0.084 1.00 0.00 C ATOM 321 CE2 TYR A 26 -8.993 4.620 0.818 1.00 0.00 C ATOM 322 CZ TYR A 26 -8.112 5.668 0.985 1.00 0.00 C ATOM 323 OH TYR A 26 -7.567 5.912 2.225 1.00 0.00 O ATOM 0 H TYR A 26 -10.404 3.487 -4.810 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.374 5.379 -4.407 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.328 5.800 -3.226 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.564 4.119 -2.791 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -8.058 6.852 -2.161 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.225 3.555 -0.555 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.083 7.291 0.049 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.256 3.993 1.657 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.910 5.256 2.868 1.00 0.00 H new ATOM 333 N ARG A 27 -7.886 2.461 -2.944 1.00 0.00 N ATOM 334 CA ARG A 27 -6.879 1.626 -2.302 1.00 0.00 C ATOM 335 C ARG A 27 -5.560 1.679 -3.068 1.00 0.00 C ATOM 336 O ARG A 27 -4.482 1.650 -2.472 1.00 0.00 O ATOM 337 CB ARG A 27 -7.369 0.180 -2.208 1.00 0.00 C ATOM 338 CG ARG A 27 -8.258 -0.085 -1.004 1.00 0.00 C ATOM 339 CD ARG A 27 -7.440 -0.264 0.265 1.00 0.00 C ATOM 340 NE ARG A 27 -6.645 -1.489 0.235 1.00 0.00 N ATOM 341 CZ ARG A 27 -5.897 -1.904 1.251 1.00 0.00 C ATOM 342 NH1 ARG A 27 -5.842 -1.197 2.371 1.00 0.00 N ATOM 343 NH2 ARG A 27 -5.202 -3.030 1.148 1.00 0.00 N ATOM 0 H ARG A 27 -8.775 1.992 -3.117 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.711 2.011 -1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.918 -0.068 -3.116 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.506 -0.485 -2.165 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.954 0.744 -0.875 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.856 -0.979 -1.182 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.780 0.594 0.395 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.107 -0.286 1.127 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.665 -2.057 -0.612 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.375 -0.331 2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.267 -1.519 3.149 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.242 -3.577 0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.628 -3.348 1.929 1.00 0.00 H new ATOM 357 N LEU A 28 -5.653 1.754 -4.391 1.00 0.00 N ATOM 358 CA LEU A 28 -4.468 1.811 -5.239 1.00 0.00 C ATOM 359 C LEU A 28 -3.768 3.160 -5.109 1.00 0.00 C ATOM 360 O LEU A 28 -2.621 3.238 -4.668 1.00 0.00 O ATOM 361 CB LEU A 28 -4.849 1.560 -6.699 1.00 0.00 C ATOM 362 CG LEU A 28 -3.688 1.309 -7.663 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.367 -0.175 -7.737 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.015 1.856 -9.045 1.00 0.00 C ATOM 0 H LEU A 28 -6.537 1.777 -4.900 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.779 1.033 -4.910 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.518 0.700 -6.736 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.414 2.420 -7.059 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.808 1.831 -7.286 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.539 -0.334 -8.427 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.089 -0.537 -6.747 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.243 -0.720 -8.090 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.178 1.669 -9.718 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.907 1.362 -9.430 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.194 2.929 -8.979 1.00 0.00 H new ATOM 376 N THR A 29 -4.468 4.223 -5.494 1.00 0.00 N ATOM 377 CA THR A 29 -3.915 5.569 -5.420 1.00 0.00 C ATOM 378 C THR A 29 -3.277 5.827 -4.060 1.00 0.00 C ATOM 379 O THR A 29 -2.099 6.174 -3.974 1.00 0.00 O ATOM 380 CB THR A 29 -4.997 6.636 -5.677 1.00 0.00 C ATOM 381 OG1 THR A 29 -6.117 6.416 -4.812 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.456 6.602 -7.127 1.00 0.00 C ATOM 0 H THR A 29 -5.419 4.177 -5.860 1.00 0.00 H new ATOM 0 HA THR A 29 -3.153 5.641 -6.196 1.00 0.00 H new ATOM 0 HB THR A 29 -4.566 7.616 -5.471 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.799 7.099 -4.980 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.220 7.364 -7.285 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.607 6.798 -7.782 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.871 5.620 -7.354 1.00 0.00 H new ATOM 390 N GLN A 30 -4.061 5.655 -3.001 1.00 0.00 N ATOM 391 CA GLN A 30 -3.570 5.870 -1.645 1.00 0.00 C ATOM 392 C GLN A 30 -2.329 5.026 -1.375 1.00 0.00 C ATOM 393 O GLN A 30 -1.367 5.495 -0.767 1.00 0.00 O ATOM 394 CB GLN A 30 -4.661 5.535 -0.626 1.00 0.00 C ATOM 395 CG GLN A 30 -5.005 4.055 -0.568 1.00 0.00 C ATOM 396 CD GLN A 30 -4.035 3.263 0.287 1.00 0.00 C ATOM 397 OE1 GLN A 30 -3.076 3.813 0.828 1.00 0.00 O ATOM 398 NE2 GLN A 30 -4.281 1.964 0.412 1.00 0.00 N ATOM 0 H GLN A 30 -5.038 5.368 -3.056 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.300 6.921 -1.546 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.337 5.863 0.362 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.561 6.099 -0.871 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.013 3.936 -0.172 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.009 3.647 -1.579 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.088 1.551 -0.055 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.663 1.380 0.975 1.00 0.00 H new ATOM 407 N HIS A 31 -2.357 3.778 -1.831 1.00 0.00 N ATOM 408 CA HIS A 31 -1.234 2.868 -1.639 1.00 0.00 C ATOM 409 C HIS A 31 -0.015 3.335 -2.429 1.00 0.00 C ATOM 410 O HIS A 31 1.123 3.168 -1.990 1.00 0.00 O ATOM 411 CB HIS A 31 -1.619 1.451 -2.065 1.00 0.00 C ATOM 412 CG HIS A 31 -0.445 0.591 -2.417 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.238 -0.167 -1.488 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.168 0.369 -3.603 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.219 -0.816 -2.089 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.198 -0.508 -3.373 1.00 0.00 N ATOM 0 H HIS A 31 -3.145 3.374 -2.336 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.979 2.864 -0.579 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.177 0.977 -1.258 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.288 1.508 -2.924 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.020 -0.218 -0.493 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.103 0.802 -4.554 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.919 -1.485 -1.611 1.00 0.00 H new ATOM 424 N TRP A 32 -0.261 3.921 -3.595 1.00 0.00 N ATOM 425 CA TRP A 32 0.817 4.412 -4.446 1.00 0.00 C ATOM 426 C TRP A 32 1.601 5.518 -3.749 1.00 0.00 C ATOM 427 O TRP A 32 2.826 5.582 -3.853 1.00 0.00 O ATOM 428 CB TRP A 32 0.254 4.928 -5.772 1.00 0.00 C ATOM 429 CG TRP A 32 0.070 3.851 -6.798 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.503 2.626 -6.608 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.464 3.903 -8.174 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.489 1.913 -7.782 1.00 0.00 N ATOM 433 CE2 TRP A 32 0.097 2.674 -8.758 1.00 0.00 C ATOM 434 CE3 TRP A 32 1.087 4.867 -8.969 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.336 2.388 -10.100 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.324 4.582 -10.300 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.949 3.351 -10.855 1.00 0.00 C ATOM 0 H TRP A 32 -1.197 4.068 -3.973 1.00 0.00 H new ATOM 0 HA TRP A 32 1.495 3.582 -4.645 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.705 5.412 -5.588 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.924 5.690 -6.171 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.908 2.270 -5.672 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.856 0.969 -7.907 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.379 5.819 -8.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 0.048 1.440 -10.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.806 5.320 -10.923 1.00 0.00 H new ATOM 0 HH2 TRP A 32 1.148 3.158 -11.899 1.00 0.00 H new ATOM 448 N ILE A 33 0.888 6.385 -3.038 1.00 0.00 N ATOM 449 CA ILE A 33 1.519 7.487 -2.322 1.00 0.00 C ATOM 450 C ILE A 33 2.807 7.035 -1.643 1.00 0.00 C ATOM 451 O ILE A 33 3.841 7.697 -1.744 1.00 0.00 O ATOM 452 CB ILE A 33 0.574 8.083 -1.262 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.709 8.595 -1.920 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.270 9.204 -0.503 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.779 8.995 -0.928 1.00 0.00 C ATOM 0 H ILE A 33 -0.127 6.346 -2.942 1.00 0.00 H new ATOM 0 HA ILE A 33 1.751 8.253 -3.062 1.00 0.00 H new ATOM 0 HB ILE A 33 0.308 7.300 -0.552 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.468 9.453 -2.548 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.105 7.820 -2.577 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.590 9.616 0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.158 8.811 -0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.562 9.989 -1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.659 9.348 -1.465 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.048 8.134 -0.316 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.401 9.792 -0.287 1.00 0.00 H new ATOM 467 N THR A 34 2.739 5.903 -0.950 1.00 0.00 N ATOM 468 CA THR A 34 3.899 5.361 -0.254 1.00 0.00 C ATOM 469 C THR A 34 5.111 5.293 -1.177 1.00 0.00 C ATOM 470 O THR A 34 6.240 5.548 -0.756 1.00 0.00 O ATOM 471 CB THR A 34 3.614 3.955 0.304 1.00 0.00 C ATOM 472 OG1 THR A 34 3.372 3.040 -0.771 1.00 0.00 O ATOM 473 CG2 THR A 34 2.412 3.977 1.237 1.00 0.00 C ATOM 0 H THR A 34 1.892 5.343 -0.856 1.00 0.00 H new ATOM 0 HA THR A 34 4.113 6.035 0.575 1.00 0.00 H new ATOM 0 HB THR A 34 4.488 3.629 0.868 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.420 3.054 -1.004 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.230 2.973 1.619 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.610 4.652 2.070 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.534 4.323 0.691 1.00 0.00 H new ATOM 481 N HIS A 35 4.870 4.947 -2.438 1.00 0.00 N ATOM 482 CA HIS A 35 5.943 4.846 -3.421 1.00 0.00 C ATOM 483 C HIS A 35 6.574 6.212 -3.678 1.00 0.00 C ATOM 484 O HIS A 35 7.773 6.314 -3.940 1.00 0.00 O ATOM 485 CB HIS A 35 5.410 4.263 -4.730 1.00 0.00 C ATOM 486 CG HIS A 35 5.034 2.817 -4.632 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.797 1.885 -3.960 1.00 0.00 N ATOM 488 CD2 HIS A 35 3.968 2.144 -5.125 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.217 0.701 -4.045 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.105 0.831 -4.747 1.00 0.00 N ATOM 0 H HIS A 35 3.942 4.732 -2.803 1.00 0.00 H new ATOM 0 HA HIS A 35 6.708 4.181 -3.021 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.538 4.836 -5.045 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.167 4.381 -5.506 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.672 2.079 -3.474 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.160 2.562 -5.707 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.588 -0.217 -3.614 1.00 0.00 H new ATOM 498 N THR A 36 5.759 7.259 -3.602 1.00 0.00 N ATOM 499 CA THR A 36 6.237 8.617 -3.828 1.00 0.00 C ATOM 500 C THR A 36 6.924 9.173 -2.586 1.00 0.00 C ATOM 501 O THR A 36 6.706 10.324 -2.207 1.00 0.00 O ATOM 502 CB THR A 36 5.085 9.559 -4.228 1.00 0.00 C ATOM 503 OG1 THR A 36 4.306 8.963 -5.271 1.00 0.00 O ATOM 504 CG2 THR A 36 5.623 10.903 -4.695 1.00 0.00 C ATOM 0 H THR A 36 4.764 7.192 -3.386 1.00 0.00 H new ATOM 0 HA THR A 36 6.956 8.566 -4.645 1.00 0.00 H new ATOM 0 HB THR A 36 4.456 9.722 -3.353 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.575 9.567 -5.519 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.792 11.551 -4.972 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.192 11.367 -3.889 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.271 10.755 -5.559 1.00 0.00 H new ATOM 512 N ARG A 37 7.753 8.348 -1.955 1.00 0.00 N ATOM 513 CA ARG A 37 8.472 8.757 -0.754 1.00 0.00 C ATOM 514 C ARG A 37 9.936 8.335 -0.826 1.00 0.00 C ATOM 515 O ARG A 37 10.244 7.151 -0.961 1.00 0.00 O ATOM 516 CB ARG A 37 7.816 8.153 0.489 1.00 0.00 C ATOM 517 CG ARG A 37 6.336 8.475 0.614 1.00 0.00 C ATOM 518 CD ARG A 37 6.112 9.787 1.349 1.00 0.00 C ATOM 519 NE ARG A 37 6.450 9.686 2.766 1.00 0.00 N ATOM 520 CZ ARG A 37 5.947 10.486 3.700 1.00 0.00 C ATOM 521 NH1 ARG A 37 5.087 11.439 3.369 1.00 0.00 N ATOM 522 NH2 ARG A 37 6.303 10.331 4.969 1.00 0.00 N ATOM 0 H ARG A 37 7.944 7.392 -2.255 1.00 0.00 H new ATOM 0 HA ARG A 37 8.429 9.844 -0.688 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.943 7.071 0.467 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.334 8.517 1.376 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.890 8.532 -0.379 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.830 7.668 1.145 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.715 10.569 0.887 1.00 0.00 H new ATOM 0 HD3 ARG A 37 5.069 10.087 1.246 1.00 0.00 H new ATOM 0 HE ARG A 37 7.108 8.962 3.054 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.810 11.560 2.395 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.703 12.051 4.088 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.963 9.598 5.228 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.917 10.945 5.686 1.00 0.00 H new ATOM 536 N GLU A 38 10.834 9.312 -0.736 1.00 0.00 N ATOM 537 CA GLU A 38 12.265 9.041 -0.793 1.00 0.00 C ATOM 538 C GLU A 38 12.895 9.154 0.593 1.00 0.00 C ATOM 539 O GLU A 38 12.337 9.782 1.492 1.00 0.00 O ATOM 540 CB GLU A 38 12.952 10.008 -1.758 1.00 0.00 C ATOM 541 CG GLU A 38 12.441 9.910 -3.185 1.00 0.00 C ATOM 542 CD GLU A 38 13.024 10.979 -4.089 1.00 0.00 C ATOM 543 OE1 GLU A 38 14.260 10.997 -4.264 1.00 0.00 O ATOM 544 OE2 GLU A 38 12.244 11.797 -4.621 1.00 0.00 O ATOM 0 H GLU A 38 10.595 10.297 -0.623 1.00 0.00 H new ATOM 0 HA GLU A 38 12.402 8.022 -1.154 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.810 11.028 -1.400 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.025 9.814 -1.751 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.685 8.927 -3.587 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.354 9.993 -3.184 1.00 0.00 H new ATOM 551 N LYS A 39 14.062 8.540 0.757 1.00 0.00 N ATOM 552 CA LYS A 39 14.771 8.571 2.031 1.00 0.00 C ATOM 553 C LYS A 39 16.281 8.548 1.815 1.00 0.00 C ATOM 554 O LYS A 39 16.785 7.973 0.850 1.00 0.00 O ATOM 555 CB LYS A 39 14.351 7.384 2.900 1.00 0.00 C ATOM 556 CG LYS A 39 14.730 6.036 2.313 1.00 0.00 C ATOM 557 CD LYS A 39 14.465 4.906 3.294 1.00 0.00 C ATOM 558 CE LYS A 39 14.980 3.576 2.764 1.00 0.00 C ATOM 559 NZ LYS A 39 15.299 2.626 3.866 1.00 0.00 N ATOM 0 H LYS A 39 14.537 8.015 0.023 1.00 0.00 H new ATOM 0 HA LYS A 39 14.510 9.498 2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.810 7.484 3.884 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.271 7.416 3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.164 5.865 1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.785 6.041 2.039 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.945 5.130 4.247 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.395 4.833 3.486 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.232 3.132 2.107 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.872 3.746 2.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.647 1.732 3.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.031 3.038 4.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.442 2.444 4.426 1.00 0.00 H new ATOM 573 N PRO A 40 17.021 9.185 2.734 1.00 0.00 N ATOM 574 CA PRO A 40 18.484 9.249 2.666 1.00 0.00 C ATOM 575 C PRO A 40 19.137 7.898 2.935 1.00 0.00 C ATOM 576 O PRO A 40 18.699 7.149 3.808 1.00 0.00 O ATOM 577 CB PRO A 40 18.847 10.247 3.768 1.00 0.00 C ATOM 578 CG PRO A 40 17.714 10.175 4.733 1.00 0.00 C ATOM 579 CD PRO A 40 16.487 9.892 3.910 1.00 0.00 C ATOM 0 HA PRO A 40 18.833 9.541 1.676 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.791 9.984 4.245 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.963 11.254 3.368 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.879 9.390 5.471 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.609 11.111 5.282 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.770 9.279 4.456 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.972 10.810 3.627 1.00 0.00 H new ATOM 587 N SER A 41 20.187 7.592 2.179 1.00 0.00 N ATOM 588 CA SER A 41 20.898 6.328 2.335 1.00 0.00 C ATOM 589 C SER A 41 21.619 6.272 3.678 1.00 0.00 C ATOM 590 O SER A 41 22.665 6.893 3.861 1.00 0.00 O ATOM 591 CB SER A 41 21.902 6.141 1.196 1.00 0.00 C ATOM 592 OG SER A 41 22.630 4.935 1.351 1.00 0.00 O ATOM 0 H SER A 41 20.564 8.201 1.453 1.00 0.00 H new ATOM 0 HA SER A 41 20.166 5.521 2.302 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.376 6.132 0.241 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.591 6.985 1.172 1.00 0.00 H new ATOM 0 HG SER A 41 23.264 4.838 0.610 1.00 0.00 H new ATOM 598 N GLY A 42 21.050 5.522 4.617 1.00 0.00 N ATOM 599 CA GLY A 42 21.651 5.397 5.932 1.00 0.00 C ATOM 600 C GLY A 42 22.765 4.370 5.966 1.00 0.00 C ATOM 601 O GLY A 42 23.267 3.933 4.930 1.00 0.00 O ATOM 0 H GLY A 42 20.184 4.999 4.490 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.044 6.365 6.242 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.883 5.119 6.654 1.00 0.00 H new ATOM 605 N PRO A 43 23.169 3.970 7.181 1.00 0.00 N ATOM 606 CA PRO A 43 24.236 2.983 7.374 1.00 0.00 C ATOM 607 C PRO A 43 23.816 1.582 6.944 1.00 0.00 C ATOM 608 O PRO A 43 24.563 0.881 6.263 1.00 0.00 O ATOM 609 CB PRO A 43 24.489 3.026 8.883 1.00 0.00 C ATOM 610 CG PRO A 43 23.206 3.505 9.469 1.00 0.00 C ATOM 611 CD PRO A 43 22.615 4.448 8.458 1.00 0.00 C ATOM 0 HA PRO A 43 25.116 3.212 6.773 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.757 2.042 9.268 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.311 3.698 9.127 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.532 2.671 9.666 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.376 4.009 10.420 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.526 4.411 8.462 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.899 5.481 8.658 1.00 0.00 H new ATOM 619 N SER A 44 22.615 1.180 7.347 1.00 0.00 N ATOM 620 CA SER A 44 22.096 -0.139 7.006 1.00 0.00 C ATOM 621 C SER A 44 20.576 -0.109 6.878 1.00 0.00 C ATOM 622 O SER A 44 19.907 0.722 7.491 1.00 0.00 O ATOM 623 CB SER A 44 22.510 -1.163 8.065 1.00 0.00 C ATOM 624 OG SER A 44 22.035 -2.457 7.737 1.00 0.00 O ATOM 0 H SER A 44 21.983 1.749 7.910 1.00 0.00 H new ATOM 0 HA SER A 44 22.518 -0.430 6.044 1.00 0.00 H new ATOM 0 HB2 SER A 44 23.596 -1.182 8.152 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.118 -0.864 9.037 1.00 0.00 H new ATOM 0 HG SER A 44 22.314 -3.093 8.428 1.00 0.00 H new ATOM 630 N SER A 45 20.038 -1.023 6.077 1.00 0.00 N ATOM 631 CA SER A 45 18.597 -1.100 5.864 1.00 0.00 C ATOM 632 C SER A 45 17.896 -1.666 7.095 1.00 0.00 C ATOM 633 O SER A 45 17.075 -0.995 7.719 1.00 0.00 O ATOM 634 CB SER A 45 18.286 -1.967 4.643 1.00 0.00 C ATOM 635 OG SER A 45 17.016 -1.649 4.102 1.00 0.00 O ATOM 0 H SER A 45 20.578 -1.721 5.565 1.00 0.00 H new ATOM 0 HA SER A 45 18.226 -0.090 5.688 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.055 -1.821 3.884 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.312 -3.020 4.925 1.00 0.00 H new ATOM 0 HG SER A 45 16.842 -2.216 3.322 1.00 0.00 H new ATOM 641 N GLY A 46 18.226 -2.907 7.439 1.00 0.00 N ATOM 642 CA GLY A 46 17.620 -3.544 8.594 1.00 0.00 C ATOM 643 C GLY A 46 16.266 -4.149 8.278 1.00 0.00 C ATOM 644 O GLY A 46 15.249 -3.505 8.528 1.00 0.00 O ATOM 0 H GLY A 46 18.903 -3.483 6.938 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.285 -4.323 8.966 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.510 -2.811 9.393 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 2.736 -0.571 -4.741 1.00 0.00 ZN