USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 312 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 8 THR OG1 : rot 166:sc= 0.0958 USER MOD Set 1.2: A 19 SER OG : rot -52:sc= 0.276 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 14:sc= 0.188 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 135:sc= 0.0451 (180deg=-0.289) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.912 K(o=-0.91,f=-4.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 30 GLN : amide:sc= -1.2 K(o=-1.2,f=-0.42) USER MOD Single : A 32 GLN : amide:sc= -0.396 X(o=-0.4,f=-0.11) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -89:sc= 1.13 USER MOD Single : A 36 THR OG1 : rot -48:sc= 0.914 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot -53:sc= 0.821 USER MOD Single : A 44 SER OG : rot 5:sc= 0.56 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0564 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.162 -14.050 -22.183 1.00 0.00 N ATOM 2 CA GLY A 1 1.169 -15.105 -22.242 1.00 0.00 C ATOM 3 C GLY A 1 1.055 -15.868 -20.936 1.00 0.00 C ATOM 4 O GLY A 1 1.924 -16.673 -20.602 1.00 0.00 O ATOM 0 H1 GLY A 1 2.202 -13.559 -23.099 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.904 -13.372 -21.438 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.093 -14.461 -21.970 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.200 -14.674 -22.493 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.427 -15.798 -23.043 1.00 0.00 H new ATOM 8 N SER A 2 -0.019 -15.613 -20.195 1.00 0.00 N ATOM 9 CA SER A 2 -0.240 -16.277 -18.916 1.00 0.00 C ATOM 10 C SER A 2 -1.651 -16.010 -18.402 1.00 0.00 C ATOM 11 O SER A 2 -2.154 -14.890 -18.491 1.00 0.00 O ATOM 12 CB SER A 2 0.788 -15.804 -17.887 1.00 0.00 C ATOM 13 OG SER A 2 1.024 -16.800 -16.907 1.00 0.00 O ATOM 0 H SER A 2 -0.749 -14.951 -20.459 1.00 0.00 H new ATOM 0 HA SER A 2 -0.124 -17.350 -19.067 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.723 -15.555 -18.390 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.433 -14.893 -17.406 1.00 0.00 H new ATOM 0 HG SER A 2 1.686 -16.474 -16.262 1.00 0.00 H new ATOM 19 N SER A 3 -2.285 -17.047 -17.865 1.00 0.00 N ATOM 20 CA SER A 3 -3.640 -16.927 -17.340 1.00 0.00 C ATOM 21 C SER A 3 -3.682 -17.283 -15.857 1.00 0.00 C ATOM 22 O SER A 3 -3.766 -18.454 -15.490 1.00 0.00 O ATOM 23 CB SER A 3 -4.595 -17.833 -18.120 1.00 0.00 C ATOM 24 OG SER A 3 -4.587 -17.514 -19.500 1.00 0.00 O ATOM 0 H SER A 3 -1.882 -17.980 -17.782 1.00 0.00 H new ATOM 0 HA SER A 3 -3.957 -15.891 -17.457 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.306 -18.875 -17.983 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.605 -17.728 -17.725 1.00 0.00 H new ATOM 0 HG SER A 3 -5.204 -18.108 -19.977 1.00 0.00 H new ATOM 30 N GLY A 4 -3.621 -16.261 -15.007 1.00 0.00 N ATOM 31 CA GLY A 4 -3.653 -16.485 -13.574 1.00 0.00 C ATOM 32 C GLY A 4 -4.358 -15.370 -12.828 1.00 0.00 C ATOM 33 O GLY A 4 -4.245 -14.201 -13.195 1.00 0.00 O ATOM 0 H GLY A 4 -3.550 -15.283 -15.286 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.156 -17.430 -13.368 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.633 -16.579 -13.201 1.00 0.00 H new ATOM 37 N SER A 5 -5.089 -15.732 -11.779 1.00 0.00 N ATOM 38 CA SER A 5 -5.820 -14.753 -10.982 1.00 0.00 C ATOM 39 C SER A 5 -5.943 -15.215 -9.533 1.00 0.00 C ATOM 40 O SER A 5 -6.339 -16.348 -9.263 1.00 0.00 O ATOM 41 CB SER A 5 -7.211 -14.520 -11.575 1.00 0.00 C ATOM 42 OG SER A 5 -8.043 -15.652 -11.386 1.00 0.00 O ATOM 0 H SER A 5 -5.191 -16.696 -11.461 1.00 0.00 H new ATOM 0 HA SER A 5 -5.263 -13.816 -11.000 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.667 -13.647 -11.108 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.124 -14.302 -12.640 1.00 0.00 H new ATOM 0 HG SER A 5 -7.636 -16.251 -10.725 1.00 0.00 H new ATOM 48 N SER A 6 -5.599 -14.327 -8.605 1.00 0.00 N ATOM 49 CA SER A 6 -5.667 -14.643 -7.183 1.00 0.00 C ATOM 50 C SER A 6 -6.698 -13.766 -6.480 1.00 0.00 C ATOM 51 O SER A 6 -7.213 -12.809 -7.058 1.00 0.00 O ATOM 52 CB SER A 6 -4.295 -14.458 -6.533 1.00 0.00 C ATOM 53 OG SER A 6 -3.491 -15.613 -6.699 1.00 0.00 O ATOM 0 H SER A 6 -5.271 -13.384 -8.812 1.00 0.00 H new ATOM 0 HA SER A 6 -5.972 -15.684 -7.081 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.794 -13.596 -6.974 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.418 -14.247 -5.471 1.00 0.00 H new ATOM 0 HG SER A 6 -2.619 -15.468 -6.276 1.00 0.00 H new ATOM 59 N GLY A 7 -6.996 -14.100 -5.228 1.00 0.00 N ATOM 60 CA GLY A 7 -7.964 -13.334 -4.466 1.00 0.00 C ATOM 61 C GLY A 7 -7.614 -13.259 -2.993 1.00 0.00 C ATOM 62 O GLY A 7 -7.919 -14.173 -2.226 1.00 0.00 O ATOM 0 H GLY A 7 -6.584 -14.888 -4.728 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.026 -12.325 -4.873 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.950 -13.785 -4.580 1.00 0.00 H new ATOM 66 N THR A 8 -6.969 -12.167 -2.594 1.00 0.00 N ATOM 67 CA THR A 8 -6.574 -11.977 -1.204 1.00 0.00 C ATOM 68 C THR A 8 -7.738 -11.459 -0.368 1.00 0.00 C ATOM 69 O THR A 8 -7.568 -10.577 0.472 1.00 0.00 O ATOM 70 CB THR A 8 -5.394 -10.994 -1.085 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.361 -11.355 -2.009 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.836 -10.988 0.330 1.00 0.00 C ATOM 0 H THR A 8 -6.709 -11.400 -3.215 1.00 0.00 H new ATOM 0 HA THR A 8 -6.265 -12.952 -0.827 1.00 0.00 H new ATOM 0 HB THR A 8 -5.758 -9.994 -1.320 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.724 -10.615 -2.094 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.004 -10.287 0.390 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.617 -10.685 1.028 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.487 -11.988 0.588 1.00 0.00 H new ATOM 80 N GLY A 9 -8.923 -12.015 -0.602 1.00 0.00 N ATOM 81 CA GLY A 9 -10.099 -11.597 0.139 1.00 0.00 C ATOM 82 C GLY A 9 -11.297 -11.363 -0.760 1.00 0.00 C ATOM 83 O GLY A 9 -11.204 -11.507 -1.978 1.00 0.00 O ATOM 0 H GLY A 9 -9.090 -12.748 -1.292 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.347 -12.357 0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.874 -10.681 0.685 1.00 0.00 H new ATOM 87 N GLU A 10 -12.426 -11.003 -0.156 1.00 0.00 N ATOM 88 CA GLU A 10 -13.648 -10.752 -0.911 1.00 0.00 C ATOM 89 C GLU A 10 -14.201 -9.363 -0.604 1.00 0.00 C ATOM 90 O GLU A 10 -15.219 -9.223 0.074 1.00 0.00 O ATOM 91 CB GLU A 10 -14.700 -11.814 -0.588 1.00 0.00 C ATOM 92 CG GLU A 10 -15.888 -11.803 -1.536 1.00 0.00 C ATOM 93 CD GLU A 10 -15.471 -11.824 -2.994 1.00 0.00 C ATOM 94 OE1 GLU A 10 -15.283 -10.733 -3.572 1.00 0.00 O ATOM 95 OE2 GLU A 10 -15.332 -12.930 -3.556 1.00 0.00 O ATOM 0 H GLU A 10 -12.519 -10.879 0.852 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.406 -10.802 -1.973 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.232 -12.798 -0.617 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.057 -11.661 0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.520 -12.667 -1.330 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.491 -10.915 -1.347 1.00 0.00 H new ATOM 102 N LYS A 11 -13.522 -8.338 -1.107 1.00 0.00 N ATOM 103 CA LYS A 11 -13.943 -6.959 -0.888 1.00 0.00 C ATOM 104 C LYS A 11 -13.724 -6.118 -2.142 1.00 0.00 C ATOM 105 O LYS A 11 -12.857 -6.406 -2.968 1.00 0.00 O ATOM 106 CB LYS A 11 -13.178 -6.350 0.288 1.00 0.00 C ATOM 107 CG LYS A 11 -13.651 -6.845 1.644 1.00 0.00 C ATOM 108 CD LYS A 11 -12.881 -8.078 2.088 1.00 0.00 C ATOM 109 CE LYS A 11 -13.406 -8.617 3.410 1.00 0.00 C ATOM 110 NZ LYS A 11 -14.824 -9.058 3.305 1.00 0.00 N ATOM 0 H LYS A 11 -12.677 -8.436 -1.670 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.008 -6.963 -0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.118 -6.577 0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.277 -5.265 0.252 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.530 -6.054 2.384 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.715 -7.077 1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.957 -8.851 1.323 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.824 -7.832 2.188 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.788 -9.455 3.732 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.321 -7.846 4.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.937 -9.980 3.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.440 -8.358 3.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.087 -9.145 2.303 1.00 0.00 H new ATOM 124 N PRO A 12 -14.524 -5.052 -2.288 1.00 0.00 N ATOM 125 CA PRO A 12 -14.434 -4.146 -3.437 1.00 0.00 C ATOM 126 C PRO A 12 -13.160 -3.309 -3.417 1.00 0.00 C ATOM 127 O PRO A 12 -12.696 -2.842 -4.457 1.00 0.00 O ATOM 128 CB PRO A 12 -15.665 -3.250 -3.279 1.00 0.00 C ATOM 129 CG PRO A 12 -15.970 -3.277 -1.821 1.00 0.00 C ATOM 130 CD PRO A 12 -15.579 -4.648 -1.343 1.00 0.00 C ATOM 0 HA PRO A 12 -14.403 -4.688 -4.382 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.463 -2.235 -3.622 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.504 -3.623 -3.866 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.412 -2.505 -1.291 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.028 -3.087 -1.640 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.212 -4.626 -0.317 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.423 -5.337 -1.365 1.00 0.00 H new ATOM 138 N TYR A 13 -12.598 -3.123 -2.228 1.00 0.00 N ATOM 139 CA TYR A 13 -11.378 -2.341 -2.072 1.00 0.00 C ATOM 140 C TYR A 13 -10.215 -3.226 -1.635 1.00 0.00 C ATOM 141 O TYR A 13 -10.271 -3.871 -0.589 1.00 0.00 O ATOM 142 CB TYR A 13 -11.592 -1.220 -1.053 1.00 0.00 C ATOM 143 CG TYR A 13 -12.816 -0.376 -1.329 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.756 0.706 -2.198 1.00 0.00 C ATOM 145 CD2 TYR A 13 -14.032 -0.660 -0.719 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.871 1.480 -2.453 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.152 0.108 -0.969 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.067 1.177 -1.836 1.00 0.00 C ATOM 149 OH TYR A 13 -16.181 1.945 -2.087 1.00 0.00 O ATOM 0 H TYR A 13 -12.969 -3.504 -1.357 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.133 -1.902 -3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.679 -1.657 -0.058 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.712 -0.577 -1.043 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.821 0.946 -2.683 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.102 -1.495 -0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.807 2.318 -3.132 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.090 -0.127 -0.488 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.940 1.597 -1.575 1.00 0.00 H new ATOM 159 N GLU A 14 -9.161 -3.250 -2.446 1.00 0.00 N ATOM 160 CA GLU A 14 -7.984 -4.056 -2.143 1.00 0.00 C ATOM 161 C GLU A 14 -6.706 -3.322 -2.539 1.00 0.00 C ATOM 162 O GLU A 14 -6.541 -2.915 -3.689 1.00 0.00 O ATOM 163 CB GLU A 14 -8.059 -5.401 -2.869 1.00 0.00 C ATOM 164 CG GLU A 14 -7.135 -6.458 -2.289 1.00 0.00 C ATOM 165 CD GLU A 14 -6.977 -7.659 -3.201 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.453 -7.487 -4.322 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.377 -8.770 -2.795 1.00 0.00 O ATOM 0 H GLU A 14 -9.098 -2.721 -3.316 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.963 -4.233 -1.068 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.085 -5.768 -2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.812 -5.251 -3.920 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.156 -6.017 -2.103 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.525 -6.787 -1.326 1.00 0.00 H new ATOM 174 N CYS A 15 -5.804 -3.157 -1.577 1.00 0.00 N ATOM 175 CA CYS A 15 -4.541 -2.472 -1.822 1.00 0.00 C ATOM 176 C CYS A 15 -3.629 -3.314 -2.709 1.00 0.00 C ATOM 177 O CYS A 15 -3.857 -4.509 -2.897 1.00 0.00 O ATOM 178 CB CYS A 15 -3.839 -2.162 -0.498 1.00 0.00 C ATOM 179 SG CYS A 15 -2.453 -0.990 -0.648 1.00 0.00 S ATOM 0 H CYS A 15 -5.925 -3.489 -0.620 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.758 -1.537 -2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.570 -1.757 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.469 -3.093 -0.069 1.00 0.00 H new ATOM 184 N LYS A 16 -2.594 -2.682 -3.253 1.00 0.00 N ATOM 185 CA LYS A 16 -1.645 -3.372 -4.119 1.00 0.00 C ATOM 186 C LYS A 16 -0.281 -3.489 -3.447 1.00 0.00 C ATOM 187 O LYS A 16 0.423 -4.485 -3.618 1.00 0.00 O ATOM 188 CB LYS A 16 -1.507 -2.631 -5.451 1.00 0.00 C ATOM 189 CG LYS A 16 -1.097 -3.527 -6.606 1.00 0.00 C ATOM 190 CD LYS A 16 -0.942 -2.739 -7.896 1.00 0.00 C ATOM 191 CE LYS A 16 0.315 -1.883 -7.879 1.00 0.00 C ATOM 192 NZ LYS A 16 1.501 -2.629 -8.382 1.00 0.00 N ATOM 0 H LYS A 16 -2.391 -1.693 -3.109 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.026 -4.376 -4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.457 -2.154 -5.692 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.770 -1.836 -5.340 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.156 -4.023 -6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.844 -4.309 -6.744 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.904 -3.426 -8.741 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.815 -2.103 -8.042 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.158 -0.995 -8.491 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.507 -1.539 -6.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.337 -2.011 -8.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.667 -3.463 -7.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.329 -2.935 -9.361 1.00 0.00 H new ATOM 206 N VAL A 17 0.087 -2.467 -2.681 1.00 0.00 N ATOM 207 CA VAL A 17 1.366 -2.457 -1.981 1.00 0.00 C ATOM 208 C VAL A 17 1.425 -3.560 -0.930 1.00 0.00 C ATOM 209 O VAL A 17 2.323 -4.403 -0.948 1.00 0.00 O ATOM 210 CB VAL A 17 1.623 -1.100 -1.300 1.00 0.00 C ATOM 211 CG1 VAL A 17 2.932 -1.129 -0.527 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.627 0.020 -2.330 1.00 0.00 C ATOM 0 H VAL A 17 -0.483 -1.635 -2.529 1.00 0.00 H new ATOM 0 HA VAL A 17 2.138 -2.631 -2.730 1.00 0.00 H new ATOM 0 HB VAL A 17 0.816 -0.910 -0.592 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.096 -0.161 -0.053 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.886 -1.905 0.238 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.754 -1.342 -1.211 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.810 0.972 -1.832 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.413 -0.163 -3.063 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.661 0.054 -2.834 1.00 0.00 H new ATOM 222 N CYS A 18 0.463 -3.549 -0.013 1.00 0.00 N ATOM 223 CA CYS A 18 0.405 -4.547 1.047 1.00 0.00 C ATOM 224 C CYS A 18 -0.782 -5.486 0.846 1.00 0.00 C ATOM 225 O CYS A 18 -1.241 -6.134 1.787 1.00 0.00 O ATOM 226 CB CYS A 18 0.304 -3.866 2.413 1.00 0.00 C ATOM 227 SG CYS A 18 -1.131 -2.757 2.587 1.00 0.00 S ATOM 0 H CYS A 18 -0.287 -2.859 0.017 1.00 0.00 H new ATOM 0 HA CYS A 18 1.322 -5.135 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.253 -4.633 3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.215 -3.294 2.590 1.00 0.00 H new ATOM 232 N SER A 19 -1.274 -5.553 -0.387 1.00 0.00 N ATOM 233 CA SER A 19 -2.409 -6.408 -0.712 1.00 0.00 C ATOM 234 C SER A 19 -3.416 -6.432 0.433 1.00 0.00 C ATOM 235 O SER A 19 -4.123 -7.420 0.635 1.00 0.00 O ATOM 236 CB SER A 19 -1.932 -7.830 -1.016 1.00 0.00 C ATOM 237 OG SER A 19 -2.931 -8.568 -1.698 1.00 0.00 O ATOM 0 H SER A 19 -0.904 -5.025 -1.177 1.00 0.00 H new ATOM 0 HA SER A 19 -2.899 -5.999 -1.596 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.027 -7.792 -1.622 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.672 -8.336 -0.086 1.00 0.00 H new ATOM 0 HG SER A 19 -3.773 -8.519 -1.198 1.00 0.00 H new ATOM 243 N LYS A 20 -3.478 -5.336 1.182 1.00 0.00 N ATOM 244 CA LYS A 20 -4.399 -5.228 2.307 1.00 0.00 C ATOM 245 C LYS A 20 -5.804 -4.880 1.827 1.00 0.00 C ATOM 246 O LYS A 20 -6.009 -3.870 1.156 1.00 0.00 O ATOM 247 CB LYS A 20 -3.908 -4.166 3.294 1.00 0.00 C ATOM 248 CG LYS A 20 -4.775 -4.042 4.535 1.00 0.00 C ATOM 249 CD LYS A 20 -4.007 -3.424 5.692 1.00 0.00 C ATOM 250 CE LYS A 20 -2.933 -4.365 6.214 1.00 0.00 C ATOM 251 NZ LYS A 20 -2.323 -3.864 7.477 1.00 0.00 N ATOM 0 H LYS A 20 -2.900 -4.509 1.030 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.435 -6.194 2.810 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.889 -4.406 3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.872 -3.201 2.788 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.649 -3.431 4.310 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.141 -5.027 4.825 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.548 -2.490 5.368 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.698 -3.176 6.498 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.366 -5.351 6.386 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.157 -4.485 5.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.596 -4.533 7.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.888 -2.935 7.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.059 -3.774 8.206 1.00 0.00 H new ATOM 265 N ALA A 21 -6.770 -5.724 2.178 1.00 0.00 N ATOM 266 CA ALA A 21 -8.156 -5.504 1.787 1.00 0.00 C ATOM 267 C ALA A 21 -8.927 -4.775 2.882 1.00 0.00 C ATOM 268 O ALA A 21 -8.708 -5.010 4.071 1.00 0.00 O ATOM 269 CB ALA A 21 -8.828 -6.829 1.458 1.00 0.00 C ATOM 0 H ALA A 21 -6.617 -6.566 2.733 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.161 -4.875 0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.863 -6.650 1.167 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.299 -7.311 0.636 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.804 -7.477 2.334 1.00 0.00 H new ATOM 275 N PHE A 22 -9.830 -3.890 2.475 1.00 0.00 N ATOM 276 CA PHE A 22 -10.633 -3.125 3.423 1.00 0.00 C ATOM 277 C PHE A 22 -12.120 -3.266 3.113 1.00 0.00 C ATOM 278 O PHE A 22 -12.503 -3.661 2.011 1.00 0.00 O ATOM 279 CB PHE A 22 -10.231 -1.650 3.390 1.00 0.00 C ATOM 280 CG PHE A 22 -8.786 -1.414 3.727 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.801 -1.577 2.766 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.413 -1.031 5.006 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.471 -1.361 3.073 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.085 -0.813 5.318 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.112 -0.979 4.351 1.00 0.00 C ATOM 0 H PHE A 22 -10.025 -3.684 1.495 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.449 -3.522 4.421 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.434 -1.249 2.397 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.855 -1.096 4.092 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.076 -1.876 1.765 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.169 -0.902 5.767 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.713 -1.491 2.315 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.807 -0.513 6.318 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.073 -0.810 4.594 1.00 0.00 H new ATOM 295 N THR A 23 -12.956 -2.939 4.094 1.00 0.00 N ATOM 296 CA THR A 23 -14.402 -3.030 3.929 1.00 0.00 C ATOM 297 C THR A 23 -14.963 -1.764 3.293 1.00 0.00 C ATOM 298 O THR A 23 -15.976 -1.806 2.595 1.00 0.00 O ATOM 299 CB THR A 23 -15.107 -3.271 5.277 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.526 -3.304 5.088 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.749 -2.182 6.277 1.00 0.00 C ATOM 0 H THR A 23 -12.656 -2.609 5.011 1.00 0.00 H new ATOM 0 HA THR A 23 -14.593 -3.878 3.272 1.00 0.00 H new ATOM 0 HB THR A 23 -14.771 -4.230 5.672 1.00 0.00 H new ATOM 0 HG1 THR A 23 -16.967 -3.459 5.949 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.259 -2.373 7.221 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.671 -2.178 6.440 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.060 -1.213 5.887 1.00 0.00 H new ATOM 309 N GLN A 24 -14.298 -0.639 3.539 1.00 0.00 N ATOM 310 CA GLN A 24 -14.732 0.640 2.989 1.00 0.00 C ATOM 311 C GLN A 24 -13.611 1.299 2.194 1.00 0.00 C ATOM 312 O GLN A 24 -12.484 0.804 2.160 1.00 0.00 O ATOM 313 CB GLN A 24 -15.193 1.571 4.112 1.00 0.00 C ATOM 314 CG GLN A 24 -16.656 1.395 4.486 1.00 0.00 C ATOM 315 CD GLN A 24 -17.598 1.923 3.423 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.556 1.492 2.270 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.457 2.861 3.805 1.00 0.00 N ATOM 0 H GLN A 24 -13.458 -0.588 4.115 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.568 0.453 2.315 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.577 1.395 4.994 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.026 2.604 3.808 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -16.859 0.337 4.653 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.851 1.910 5.427 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.457 3.189 4.771 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.116 3.253 3.133 1.00 0.00 H new ATOM 326 N LYS A 25 -13.926 2.420 1.554 1.00 0.00 N ATOM 327 CA LYS A 25 -12.945 3.149 0.758 1.00 0.00 C ATOM 328 C LYS A 25 -12.138 4.104 1.632 1.00 0.00 C ATOM 329 O LYS A 25 -10.922 4.221 1.481 1.00 0.00 O ATOM 330 CB LYS A 25 -13.642 3.929 -0.359 1.00 0.00 C ATOM 331 CG LYS A 25 -14.547 5.040 0.148 1.00 0.00 C ATOM 332 CD LYS A 25 -13.794 6.352 0.288 1.00 0.00 C ATOM 333 CE LYS A 25 -13.708 7.090 -1.039 1.00 0.00 C ATOM 334 NZ LYS A 25 -13.435 8.542 -0.850 1.00 0.00 N ATOM 0 H LYS A 25 -14.854 2.844 1.571 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.262 2.424 0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.886 4.359 -1.017 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.232 3.237 -0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.383 5.171 -0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.968 4.756 1.113 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.293 6.982 1.024 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.789 6.158 0.663 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.920 6.649 -1.649 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.643 6.964 -1.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.384 9.009 -1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.200 8.969 -0.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.531 8.663 -0.351 1.00 0.00 H new ATOM 348 N ALA A 26 -12.822 4.784 2.546 1.00 0.00 N ATOM 349 CA ALA A 26 -12.167 5.725 3.446 1.00 0.00 C ATOM 350 C ALA A 26 -10.930 5.104 4.086 1.00 0.00 C ATOM 351 O ALA A 26 -9.906 5.767 4.252 1.00 0.00 O ATOM 352 CB ALA A 26 -13.140 6.193 4.519 1.00 0.00 C ATOM 0 H ALA A 26 -13.829 4.701 2.683 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.846 6.586 2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.638 6.895 5.184 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.992 6.684 4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.488 5.335 5.094 1.00 0.00 H new ATOM 358 N HIS A 27 -11.032 3.828 4.443 1.00 0.00 N ATOM 359 CA HIS A 27 -9.921 3.117 5.065 1.00 0.00 C ATOM 360 C HIS A 27 -8.750 2.983 4.095 1.00 0.00 C ATOM 361 O HIS A 27 -7.596 3.202 4.465 1.00 0.00 O ATOM 362 CB HIS A 27 -10.371 1.733 5.533 1.00 0.00 C ATOM 363 CG HIS A 27 -10.922 1.721 6.926 1.00 0.00 C ATOM 364 ND1 HIS A 27 -10.222 1.228 8.007 1.00 0.00 N ATOM 365 CD2 HIS A 27 -12.111 2.147 7.411 1.00 0.00 C ATOM 366 CE1 HIS A 27 -10.959 1.350 9.097 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.110 1.905 8.762 1.00 0.00 N ATOM 0 H HIS A 27 -11.873 3.265 4.312 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.591 3.695 5.928 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.130 1.356 4.848 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.525 1.048 5.480 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.912 2.594 6.841 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.670 1.047 10.093 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.874 2.119 9.403 1.00 0.00 H new ATOM 375 N LEU A 28 -9.056 2.622 2.854 1.00 0.00 N ATOM 376 CA LEU A 28 -8.029 2.459 1.830 1.00 0.00 C ATOM 377 C LEU A 28 -7.432 3.807 1.437 1.00 0.00 C ATOM 378 O LEU A 28 -6.226 4.021 1.557 1.00 0.00 O ATOM 379 CB LEU A 28 -8.616 1.769 0.597 1.00 0.00 C ATOM 380 CG LEU A 28 -7.678 1.627 -0.602 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.769 0.420 -0.429 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.476 1.515 -1.893 1.00 0.00 C ATOM 0 H LEU A 28 -10.006 2.437 2.532 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.234 1.838 2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.954 0.775 0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.498 2.325 0.279 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.055 2.520 -0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.109 0.335 -1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.172 0.541 0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.375 -0.482 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.792 1.415 -2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.124 0.640 -1.845 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.084 2.410 -2.024 1.00 0.00 H new ATOM 394 N ALA A 29 -8.285 4.712 0.971 1.00 0.00 N ATOM 395 CA ALA A 29 -7.843 6.041 0.565 1.00 0.00 C ATOM 396 C ALA A 29 -6.979 6.685 1.643 1.00 0.00 C ATOM 397 O ALA A 29 -5.946 7.285 1.347 1.00 0.00 O ATOM 398 CB ALA A 29 -9.042 6.923 0.249 1.00 0.00 C ATOM 0 H ALA A 29 -9.286 4.550 0.865 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.237 5.936 -0.335 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.697 7.912 -0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.618 6.477 -0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.671 7.013 1.135 1.00 0.00 H new ATOM 404 N GLN A 30 -7.409 6.557 2.894 1.00 0.00 N ATOM 405 CA GLN A 30 -6.674 7.129 4.016 1.00 0.00 C ATOM 406 C GLN A 30 -5.407 6.329 4.302 1.00 0.00 C ATOM 407 O GLN A 30 -4.384 6.888 4.698 1.00 0.00 O ATOM 408 CB GLN A 30 -7.558 7.169 5.264 1.00 0.00 C ATOM 409 CG GLN A 30 -6.913 7.880 6.443 1.00 0.00 C ATOM 410 CD GLN A 30 -6.718 9.363 6.195 1.00 0.00 C ATOM 411 OE1 GLN A 30 -7.645 10.158 6.354 1.00 0.00 O ATOM 412 NE2 GLN A 30 -5.508 9.744 5.804 1.00 0.00 N ATOM 0 H GLN A 30 -8.262 6.063 3.156 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.387 8.146 3.749 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.496 7.667 5.019 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.806 6.149 5.557 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.533 7.742 7.329 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.947 7.421 6.655 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.769 9.051 5.685 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.317 10.730 5.623 1.00 0.00 H new ATOM 421 N HIS A 31 -5.483 5.018 4.098 1.00 0.00 N ATOM 422 CA HIS A 31 -4.341 4.141 4.333 1.00 0.00 C ATOM 423 C HIS A 31 -3.199 4.466 3.375 1.00 0.00 C ATOM 424 O HIS A 31 -2.048 4.597 3.789 1.00 0.00 O ATOM 425 CB HIS A 31 -4.754 2.677 4.174 1.00 0.00 C ATOM 426 CG HIS A 31 -3.632 1.781 3.750 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.461 1.650 4.467 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.506 0.966 2.677 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.664 0.795 3.852 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.275 0.365 2.763 1.00 0.00 N ATOM 0 H HIS A 31 -6.322 4.540 3.771 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.993 4.304 5.353 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.158 2.317 5.120 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.557 2.612 3.440 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.244 2.137 5.336 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.238 0.816 1.897 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.680 0.498 4.183 1.00 0.00 H new ATOM 438 N GLN A 32 -3.527 4.595 2.093 1.00 0.00 N ATOM 439 CA GLN A 32 -2.528 4.904 1.077 1.00 0.00 C ATOM 440 C GLN A 32 -1.561 5.975 1.572 1.00 0.00 C ATOM 441 O GLN A 32 -0.350 5.870 1.379 1.00 0.00 O ATOM 442 CB GLN A 32 -3.208 5.370 -0.212 1.00 0.00 C ATOM 443 CG GLN A 32 -3.875 4.246 -0.988 1.00 0.00 C ATOM 444 CD GLN A 32 -4.468 4.716 -2.302 1.00 0.00 C ATOM 445 OE1 GLN A 32 -3.805 5.392 -3.089 1.00 0.00 O ATOM 446 NE2 GLN A 32 -5.724 4.360 -2.546 1.00 0.00 N ATOM 0 H GLN A 32 -4.476 4.490 1.734 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.961 3.996 0.873 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.956 6.124 0.034 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.467 5.851 -0.850 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.144 3.461 -1.184 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.661 3.804 -0.376 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.236 3.799 -1.866 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.176 4.648 -3.414 1.00 0.00 H new ATOM 455 N LYS A 33 -2.105 7.006 2.209 1.00 0.00 N ATOM 456 CA LYS A 33 -1.291 8.097 2.733 1.00 0.00 C ATOM 457 C LYS A 33 -0.063 7.559 3.460 1.00 0.00 C ATOM 458 O LYS A 33 1.034 8.107 3.338 1.00 0.00 O ATOM 459 CB LYS A 33 -2.118 8.967 3.682 1.00 0.00 C ATOM 460 CG LYS A 33 -2.946 10.024 2.972 1.00 0.00 C ATOM 461 CD LYS A 33 -4.334 9.509 2.628 1.00 0.00 C ATOM 462 CE LYS A 33 -5.034 10.417 1.630 1.00 0.00 C ATOM 463 NZ LYS A 33 -5.504 11.680 2.263 1.00 0.00 N ATOM 0 H LYS A 33 -3.106 7.109 2.375 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.956 8.704 1.892 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.782 8.327 4.263 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.448 9.456 4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.031 10.907 3.606 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.436 10.335 2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.258 8.503 2.215 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.932 9.436 3.537 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.352 10.652 0.813 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.884 9.891 1.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.976 12.271 1.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.174 11.457 3.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.690 12.195 2.656 1.00 0.00 H new ATOM 477 N THR A 34 -0.253 6.483 4.217 1.00 0.00 N ATOM 478 CA THR A 34 0.840 5.871 4.963 1.00 0.00 C ATOM 479 C THR A 34 1.943 5.390 4.028 1.00 0.00 C ATOM 480 O THR A 34 3.128 5.472 4.355 1.00 0.00 O ATOM 481 CB THR A 34 0.345 4.683 5.809 1.00 0.00 C ATOM 482 OG1 THR A 34 -0.120 3.632 4.954 1.00 0.00 O ATOM 483 CG2 THR A 34 -0.773 5.113 6.746 1.00 0.00 C ATOM 0 H THR A 34 -1.153 6.017 4.330 1.00 0.00 H new ATOM 0 HA THR A 34 1.240 6.639 5.626 1.00 0.00 H new ATOM 0 HB THR A 34 1.180 4.321 6.408 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.072 3.764 4.762 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.106 4.257 7.333 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.407 5.892 7.416 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.608 5.499 6.162 1.00 0.00 H new ATOM 491 N HIS A 35 1.548 4.889 2.862 1.00 0.00 N ATOM 492 CA HIS A 35 2.504 4.396 1.878 1.00 0.00 C ATOM 493 C HIS A 35 3.359 5.536 1.332 1.00 0.00 C ATOM 494 O HIS A 35 4.585 5.435 1.275 1.00 0.00 O ATOM 495 CB HIS A 35 1.774 3.697 0.731 1.00 0.00 C ATOM 496 CG HIS A 35 1.364 2.292 1.050 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.175 1.407 1.730 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.221 1.620 0.779 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.549 0.252 1.862 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.361 0.354 1.294 1.00 0.00 N ATOM 0 H HIS A 35 0.572 4.814 2.576 1.00 0.00 H new ATOM 0 HA HIS A 35 3.159 3.679 2.373 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.888 4.275 0.470 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.419 3.688 -0.147 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.112 1.613 2.077 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.641 2.007 0.255 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.942 -0.627 2.351 1.00 0.00 H new ATOM 508 N THR A 36 2.704 6.621 0.932 1.00 0.00 N ATOM 509 CA THR A 36 3.403 7.779 0.389 1.00 0.00 C ATOM 510 C THR A 36 3.716 8.794 1.482 1.00 0.00 C ATOM 511 O THR A 36 3.663 10.002 1.255 1.00 0.00 O ATOM 512 CB THR A 36 2.577 8.468 -0.714 1.00 0.00 C ATOM 513 OG1 THR A 36 3.333 9.533 -1.299 1.00 0.00 O ATOM 514 CG2 THR A 36 1.273 9.014 -0.152 1.00 0.00 C ATOM 0 H THR A 36 1.690 6.722 0.974 1.00 0.00 H new ATOM 0 HA THR A 36 4.335 7.412 -0.041 1.00 0.00 H new ATOM 0 HB THR A 36 2.343 7.727 -1.478 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.723 10.086 -0.590 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.707 9.496 -0.949 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.686 8.196 0.266 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.490 9.742 0.630 1.00 0.00 H new ATOM 522 N GLY A 37 4.043 8.295 2.671 1.00 0.00 N ATOM 523 CA GLY A 37 4.361 9.174 3.781 1.00 0.00 C ATOM 524 C GLY A 37 3.544 10.450 3.763 1.00 0.00 C ATOM 525 O GLY A 37 2.344 10.431 4.034 1.00 0.00 O ATOM 0 H GLY A 37 4.093 7.299 2.885 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.186 8.647 4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.421 9.425 3.750 1.00 0.00 H new ATOM 529 N GLU A 38 4.197 11.564 3.444 1.00 0.00 N ATOM 530 CA GLU A 38 3.523 12.856 3.395 1.00 0.00 C ATOM 531 C GLU A 38 4.052 13.702 2.240 1.00 0.00 C ATOM 532 O GLU A 38 5.245 13.682 1.936 1.00 0.00 O ATOM 533 CB GLU A 38 3.709 13.604 4.717 1.00 0.00 C ATOM 534 CG GLU A 38 5.156 13.956 5.018 1.00 0.00 C ATOM 535 CD GLU A 38 5.288 14.973 6.136 1.00 0.00 C ATOM 536 OE1 GLU A 38 4.416 14.987 7.030 1.00 0.00 O ATOM 537 OE2 GLU A 38 6.263 15.753 6.116 1.00 0.00 O ATOM 0 H GLU A 38 5.191 11.597 3.216 1.00 0.00 H new ATOM 0 HA GLU A 38 2.460 12.677 3.234 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.118 14.520 4.693 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.316 12.993 5.529 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.698 13.050 5.290 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.626 14.349 4.116 1.00 0.00 H new ATOM 544 N LYS A 39 3.155 14.444 1.599 1.00 0.00 N ATOM 545 CA LYS A 39 3.529 15.298 0.478 1.00 0.00 C ATOM 546 C LYS A 39 4.943 15.842 0.657 1.00 0.00 C ATOM 547 O LYS A 39 5.166 16.848 1.331 1.00 0.00 O ATOM 548 CB LYS A 39 2.538 16.456 0.340 1.00 0.00 C ATOM 549 CG LYS A 39 2.608 17.159 -1.005 1.00 0.00 C ATOM 550 CD LYS A 39 2.018 16.303 -2.113 1.00 0.00 C ATOM 551 CE LYS A 39 2.552 16.712 -3.477 1.00 0.00 C ATOM 552 NZ LYS A 39 1.694 16.204 -4.583 1.00 0.00 N ATOM 0 H LYS A 39 2.164 14.471 1.837 1.00 0.00 H new ATOM 0 HA LYS A 39 3.503 14.696 -0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.527 16.078 0.491 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.728 17.182 1.130 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.071 18.106 -0.950 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.646 17.395 -1.240 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.253 15.255 -1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 39 0.932 16.393 -2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.611 17.799 -3.533 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.566 16.331 -3.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.091 16.504 -5.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.658 15.165 -4.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.733 16.588 -4.481 1.00 0.00 H new ATOM 566 N PRO A 40 5.921 15.165 0.038 1.00 0.00 N ATOM 567 CA PRO A 40 7.330 15.565 0.112 1.00 0.00 C ATOM 568 C PRO A 40 7.607 16.856 -0.650 1.00 0.00 C ATOM 569 O PRO A 40 7.534 16.890 -1.878 1.00 0.00 O ATOM 570 CB PRO A 40 8.066 14.391 -0.538 1.00 0.00 C ATOM 571 CG PRO A 40 7.063 13.772 -1.449 1.00 0.00 C ATOM 572 CD PRO A 40 5.728 13.958 -0.783 1.00 0.00 C ATOM 0 HA PRO A 40 7.643 15.768 1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.944 14.730 -1.088 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.414 13.679 0.210 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.080 14.248 -2.429 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.277 12.715 -1.605 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.930 14.092 -1.513 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.460 13.096 -0.173 1.00 0.00 H new ATOM 580 N SER A 41 7.927 17.915 0.086 1.00 0.00 N ATOM 581 CA SER A 41 8.212 19.210 -0.521 1.00 0.00 C ATOM 582 C SER A 41 7.337 19.438 -1.750 1.00 0.00 C ATOM 583 O SER A 41 7.807 19.920 -2.780 1.00 0.00 O ATOM 584 CB SER A 41 9.689 19.300 -0.909 1.00 0.00 C ATOM 585 OG SER A 41 9.997 20.573 -1.452 1.00 0.00 O ATOM 0 H SER A 41 7.995 17.902 1.104 1.00 0.00 H new ATOM 0 HA SER A 41 7.988 19.985 0.212 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.310 19.115 -0.033 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.925 18.524 -1.637 1.00 0.00 H new ATOM 0 HG SER A 41 9.377 20.775 -2.183 1.00 0.00 H new ATOM 591 N GLY A 42 6.060 19.088 -1.633 1.00 0.00 N ATOM 592 CA GLY A 42 5.138 19.262 -2.740 1.00 0.00 C ATOM 593 C GLY A 42 4.238 20.468 -2.562 1.00 0.00 C ATOM 594 O GLY A 42 3.874 20.838 -1.445 1.00 0.00 O ATOM 0 H GLY A 42 5.647 18.687 -0.791 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.703 19.368 -3.666 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.525 18.367 -2.842 1.00 0.00 H new ATOM 598 N PRO A 43 3.866 21.105 -3.682 1.00 0.00 N ATOM 599 CA PRO A 43 2.999 22.287 -3.670 1.00 0.00 C ATOM 600 C PRO A 43 1.567 21.952 -3.268 1.00 0.00 C ATOM 601 O PRO A 43 0.696 22.822 -3.254 1.00 0.00 O ATOM 602 CB PRO A 43 3.047 22.776 -5.120 1.00 0.00 C ATOM 603 CG PRO A 43 3.373 21.562 -5.919 1.00 0.00 C ATOM 604 CD PRO A 43 4.262 20.719 -5.047 1.00 0.00 C ATOM 0 HA PRO A 43 3.331 23.029 -2.944 1.00 0.00 H new ATOM 0 HB2 PRO A 43 2.093 23.206 -5.425 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.802 23.551 -5.252 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.468 21.020 -6.193 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.877 21.830 -6.847 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.107 19.655 -5.225 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.317 20.923 -5.232 1.00 0.00 H new ATOM 612 N SER A 44 1.330 20.686 -2.941 1.00 0.00 N ATOM 613 CA SER A 44 0.002 20.235 -2.541 1.00 0.00 C ATOM 614 C SER A 44 -1.053 20.700 -3.540 1.00 0.00 C ATOM 615 O SER A 44 -2.150 21.106 -3.157 1.00 0.00 O ATOM 616 CB SER A 44 -0.338 20.757 -1.143 1.00 0.00 C ATOM 617 OG SER A 44 -0.436 22.171 -1.137 1.00 0.00 O ATOM 0 H SER A 44 2.040 19.954 -2.945 1.00 0.00 H new ATOM 0 HA SER A 44 0.006 19.145 -2.523 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.280 20.323 -0.808 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.429 20.439 -0.436 1.00 0.00 H new ATOM 0 HG SER A 44 -0.346 22.509 -2.052 1.00 0.00 H new ATOM 623 N SER A 45 -0.712 20.638 -4.823 1.00 0.00 N ATOM 624 CA SER A 45 -1.627 21.056 -5.879 1.00 0.00 C ATOM 625 C SER A 45 -2.582 19.925 -6.249 1.00 0.00 C ATOM 626 O SER A 45 -2.154 18.817 -6.571 1.00 0.00 O ATOM 627 CB SER A 45 -0.844 21.503 -7.114 1.00 0.00 C ATOM 628 OG SER A 45 0.127 22.479 -6.778 1.00 0.00 O ATOM 0 H SER A 45 0.192 20.302 -5.157 1.00 0.00 H new ATOM 0 HA SER A 45 -2.213 21.896 -5.507 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.356 20.642 -7.570 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.531 21.910 -7.856 1.00 0.00 H new ATOM 0 HG SER A 45 0.615 22.747 -7.585 1.00 0.00 H new ATOM 634 N GLY A 46 -3.879 20.214 -6.201 1.00 0.00 N ATOM 635 CA GLY A 46 -4.875 19.212 -6.534 1.00 0.00 C ATOM 636 C GLY A 46 -4.614 18.559 -7.877 1.00 0.00 C ATOM 637 O GLY A 46 -4.289 19.262 -8.832 1.00 0.00 O ATOM 0 H GLY A 46 -4.258 21.124 -5.938 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.889 18.447 -5.758 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.862 19.674 -6.544 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.306 -0.913 1.407 1.00 0.00 ZN