USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 315 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+ -123:sc= 0.0665 (180deg=0) USER MOD Single : A 2 SER OG : rot 17:sc= 1.07 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 56:sc= 0.678 USER MOD Single : A 8 THR OG1 : rot 39:sc= 0.933 USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0395) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0294 X(o=-0.029,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 156:sc= -0.0995 (180deg=-0.548) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 25 ASN : amide:sc= -0.752 X(o=-0.75,f=-0.61) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.245 X(o=-0.24,f=-0.045) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.929) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc=-0.00904 USER MOD Single : A 45 SER OG : rot 60:sc= 0.111 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -32.450 13.684 -10.299 1.00 0.00 N ATOM 2 CA GLY A 1 -31.243 13.129 -10.882 1.00 0.00 C ATOM 3 C GLY A 1 -31.535 12.206 -12.049 1.00 0.00 C ATOM 4 O GLY A 1 -32.681 11.815 -12.269 1.00 0.00 O ATOM 0 H1 GLY A 1 -32.400 14.723 -10.320 1.00 0.00 H new ATOM 0 H2 GLY A 1 -33.277 13.366 -10.844 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.540 13.361 -9.314 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -30.598 13.941 -11.218 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -30.693 12.580 -10.118 1.00 0.00 H new ATOM 8 N SER A 2 -30.495 11.859 -12.801 1.00 0.00 N ATOM 9 CA SER A 2 -30.646 10.981 -13.956 1.00 0.00 C ATOM 10 C SER A 2 -29.365 10.191 -14.209 1.00 0.00 C ATOM 11 O SER A 2 -28.351 10.750 -14.627 1.00 0.00 O ATOM 12 CB SER A 2 -31.010 11.795 -15.198 1.00 0.00 C ATOM 13 OG SER A 2 -29.919 12.594 -15.623 1.00 0.00 O ATOM 0 H SER A 2 -29.539 12.172 -12.631 1.00 0.00 H new ATOM 0 HA SER A 2 -31.451 10.277 -13.743 1.00 0.00 H new ATOM 0 HB2 SER A 2 -31.307 11.123 -16.003 1.00 0.00 H new ATOM 0 HB3 SER A 2 -31.868 12.431 -14.981 1.00 0.00 H new ATOM 0 HG SER A 2 -29.093 12.268 -15.207 1.00 0.00 H new ATOM 19 N SER A 3 -29.420 8.888 -13.951 1.00 0.00 N ATOM 20 CA SER A 3 -28.264 8.021 -14.147 1.00 0.00 C ATOM 21 C SER A 3 -28.691 6.559 -14.238 1.00 0.00 C ATOM 22 O SER A 3 -29.650 6.140 -13.592 1.00 0.00 O ATOM 23 CB SER A 3 -27.264 8.202 -13.003 1.00 0.00 C ATOM 24 OG SER A 3 -25.956 7.835 -13.405 1.00 0.00 O ATOM 0 H SER A 3 -30.252 8.410 -13.606 1.00 0.00 H new ATOM 0 HA SER A 3 -27.786 8.301 -15.086 1.00 0.00 H new ATOM 0 HB2 SER A 3 -27.268 9.241 -12.673 1.00 0.00 H new ATOM 0 HB3 SER A 3 -27.569 7.596 -12.150 1.00 0.00 H new ATOM 0 HG SER A 3 -25.336 7.962 -12.657 1.00 0.00 H new ATOM 30 N GLY A 4 -27.970 5.788 -15.046 1.00 0.00 N ATOM 31 CA GLY A 4 -28.289 4.381 -15.208 1.00 0.00 C ATOM 32 C GLY A 4 -27.513 3.497 -14.251 1.00 0.00 C ATOM 33 O GLY A 4 -26.457 3.887 -13.753 1.00 0.00 O ATOM 0 H GLY A 4 -27.171 6.112 -15.591 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -29.357 4.233 -15.049 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -28.074 4.078 -16.233 1.00 0.00 H new ATOM 37 N SER A 5 -28.039 2.304 -13.992 1.00 0.00 N ATOM 38 CA SER A 5 -27.392 1.365 -13.084 1.00 0.00 C ATOM 39 C SER A 5 -28.062 -0.004 -13.151 1.00 0.00 C ATOM 40 O SER A 5 -29.273 -0.125 -12.967 1.00 0.00 O ATOM 41 CB SER A 5 -27.436 1.896 -11.650 1.00 0.00 C ATOM 42 OG SER A 5 -26.837 0.982 -10.748 1.00 0.00 O ATOM 0 H SER A 5 -28.911 1.965 -14.398 1.00 0.00 H new ATOM 0 HA SER A 5 -26.352 1.258 -13.393 1.00 0.00 H new ATOM 0 HB2 SER A 5 -26.919 2.854 -11.598 1.00 0.00 H new ATOM 0 HB3 SER A 5 -28.470 2.075 -11.357 1.00 0.00 H new ATOM 0 HG SER A 5 -26.877 1.346 -9.839 1.00 0.00 H new ATOM 48 N SER A 6 -27.264 -1.034 -13.417 1.00 0.00 N ATOM 49 CA SER A 6 -27.778 -2.395 -13.513 1.00 0.00 C ATOM 50 C SER A 6 -26.989 -3.339 -12.611 1.00 0.00 C ATOM 51 O SER A 6 -26.058 -4.008 -13.057 1.00 0.00 O ATOM 52 CB SER A 6 -27.717 -2.885 -14.961 1.00 0.00 C ATOM 53 OG SER A 6 -26.390 -2.844 -15.458 1.00 0.00 O ATOM 0 H SER A 6 -26.259 -0.951 -13.570 1.00 0.00 H new ATOM 0 HA SER A 6 -28.817 -2.389 -13.183 1.00 0.00 H new ATOM 0 HB2 SER A 6 -28.099 -3.904 -15.020 1.00 0.00 H new ATOM 0 HB3 SER A 6 -28.362 -2.266 -15.585 1.00 0.00 H new ATOM 0 HG SER A 6 -25.803 -3.361 -14.868 1.00 0.00 H new ATOM 59 N GLY A 7 -27.370 -3.387 -11.338 1.00 0.00 N ATOM 60 CA GLY A 7 -26.689 -4.251 -10.392 1.00 0.00 C ATOM 61 C GLY A 7 -25.201 -4.352 -10.667 1.00 0.00 C ATOM 62 O GLY A 7 -24.749 -5.274 -11.347 1.00 0.00 O ATOM 0 H GLY A 7 -28.138 -2.843 -10.945 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -26.844 -3.872 -9.382 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -27.131 -5.247 -10.430 1.00 0.00 H new ATOM 66 N THR A 8 -24.437 -3.402 -10.138 1.00 0.00 N ATOM 67 CA THR A 8 -22.993 -3.386 -10.332 1.00 0.00 C ATOM 68 C THR A 8 -22.265 -3.873 -9.084 1.00 0.00 C ATOM 69 O THR A 8 -22.185 -3.163 -8.083 1.00 0.00 O ATOM 70 CB THR A 8 -22.489 -1.974 -10.688 1.00 0.00 C ATOM 71 OG1 THR A 8 -22.795 -1.063 -9.627 1.00 0.00 O ATOM 72 CG2 THR A 8 -23.121 -1.484 -11.982 1.00 0.00 C ATOM 0 H THR A 8 -24.795 -2.633 -9.571 1.00 0.00 H new ATOM 0 HA THR A 8 -22.778 -4.060 -11.161 1.00 0.00 H new ATOM 0 HB THR A 8 -21.409 -2.022 -10.825 1.00 0.00 H new ATOM 0 HG1 THR A 8 -22.663 -1.509 -8.764 1.00 0.00 H new ATOM 0 HG21 THR A 8 -22.750 -0.485 -12.213 1.00 0.00 H new ATOM 0 HG22 THR A 8 -22.862 -2.164 -12.794 1.00 0.00 H new ATOM 0 HG23 THR A 8 -24.205 -1.451 -11.868 1.00 0.00 H new ATOM 80 N GLY A 9 -21.735 -5.091 -9.152 1.00 0.00 N ATOM 81 CA GLY A 9 -21.020 -5.652 -8.020 1.00 0.00 C ATOM 82 C GLY A 9 -19.933 -4.730 -7.506 1.00 0.00 C ATOM 83 O GLY A 9 -19.504 -3.812 -8.206 1.00 0.00 O ATOM 0 H GLY A 9 -21.788 -5.698 -9.970 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -21.726 -5.860 -7.216 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -20.577 -6.605 -8.310 1.00 0.00 H new ATOM 87 N LYS A 10 -19.486 -4.971 -6.278 1.00 0.00 N ATOM 88 CA LYS A 10 -18.442 -4.155 -5.669 1.00 0.00 C ATOM 89 C LYS A 10 -17.182 -4.978 -5.424 1.00 0.00 C ATOM 90 O LYS A 10 -17.252 -6.121 -4.973 1.00 0.00 O ATOM 91 CB LYS A 10 -18.938 -3.557 -4.351 1.00 0.00 C ATOM 92 CG LYS A 10 -17.857 -2.831 -3.568 1.00 0.00 C ATOM 93 CD LYS A 10 -18.454 -1.873 -2.551 1.00 0.00 C ATOM 94 CE LYS A 10 -18.878 -0.564 -3.200 1.00 0.00 C ATOM 95 NZ LYS A 10 -17.710 0.306 -3.509 1.00 0.00 N ATOM 0 H LYS A 10 -19.831 -5.726 -5.685 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.198 -3.347 -6.359 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -19.752 -2.863 -4.560 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -19.350 -4.354 -3.732 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -17.226 -3.558 -3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -17.216 -2.280 -4.256 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -19.316 -2.339 -2.073 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.724 -1.672 -1.767 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -19.427 -0.775 -4.118 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -19.560 -0.034 -2.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -18.045 1.244 -3.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.116 0.404 -2.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -17.152 -0.122 -4.275 1.00 0.00 H new ATOM 109 N LYS A 11 -16.029 -4.390 -5.724 1.00 0.00 N ATOM 110 CA LYS A 11 -14.751 -5.067 -5.534 1.00 0.00 C ATOM 111 C LYS A 11 -14.476 -5.303 -4.053 1.00 0.00 C ATOM 112 O LYS A 11 -15.069 -4.672 -3.178 1.00 0.00 O ATOM 113 CB LYS A 11 -13.618 -4.243 -6.150 1.00 0.00 C ATOM 114 CG LYS A 11 -13.340 -4.581 -7.604 1.00 0.00 C ATOM 115 CD LYS A 11 -14.270 -3.826 -8.539 1.00 0.00 C ATOM 116 CE LYS A 11 -13.658 -3.663 -9.922 1.00 0.00 C ATOM 117 NZ LYS A 11 -13.786 -4.904 -10.735 1.00 0.00 N ATOM 0 H LYS A 11 -15.953 -3.445 -6.100 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.802 -6.034 -6.034 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.867 -3.185 -6.073 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.709 -4.400 -5.569 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.305 -4.337 -7.844 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.459 -5.653 -7.759 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.218 -4.359 -8.620 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.491 -2.844 -8.120 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.146 -2.838 -10.440 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.605 -3.400 -9.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.357 -4.752 -11.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.299 -5.686 -10.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.792 -5.141 -10.850 1.00 0.00 H new ATOM 131 N PRO A 12 -13.554 -6.233 -3.762 1.00 0.00 N ATOM 132 CA PRO A 12 -13.178 -6.573 -2.387 1.00 0.00 C ATOM 133 C PRO A 12 -12.403 -5.451 -1.704 1.00 0.00 C ATOM 134 O PRO A 12 -12.741 -5.035 -0.596 1.00 0.00 O ATOM 135 CB PRO A 12 -12.291 -7.809 -2.556 1.00 0.00 C ATOM 136 CG PRO A 12 -11.738 -7.692 -3.935 1.00 0.00 C ATOM 137 CD PRO A 12 -12.808 -7.025 -4.755 1.00 0.00 C ATOM 0 HA PRO A 12 -14.051 -6.741 -1.756 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.496 -7.831 -1.811 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.865 -8.728 -2.436 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.820 -7.104 -3.939 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.490 -8.673 -4.341 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.382 -6.394 -5.535 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.448 -7.755 -5.250 1.00 0.00 H new ATOM 145 N TYR A 13 -11.363 -4.964 -2.373 1.00 0.00 N ATOM 146 CA TYR A 13 -10.539 -3.891 -1.829 1.00 0.00 C ATOM 147 C TYR A 13 -9.951 -3.036 -2.948 1.00 0.00 C ATOM 148 O TYR A 13 -9.152 -3.511 -3.755 1.00 0.00 O ATOM 149 CB TYR A 13 -9.414 -4.470 -0.970 1.00 0.00 C ATOM 150 CG TYR A 13 -9.901 -5.390 0.127 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.301 -4.885 1.358 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.961 -6.764 -0.068 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.746 -5.721 2.363 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.407 -7.608 0.931 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.798 -7.082 2.144 1.00 0.00 C ATOM 156 OH TYR A 13 -11.241 -7.920 3.142 1.00 0.00 O ATOM 0 H TYR A 13 -11.071 -5.295 -3.292 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.173 -3.259 -1.208 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.723 -5.017 -1.612 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.852 -3.651 -0.522 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.263 -3.820 1.532 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.654 -7.180 -1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.051 -5.312 3.315 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.449 -8.674 0.763 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.217 -8.847 2.825 1.00 0.00 H new ATOM 166 N LYS A 14 -10.353 -1.770 -2.989 1.00 0.00 N ATOM 167 CA LYS A 14 -9.867 -0.845 -4.006 1.00 0.00 C ATOM 168 C LYS A 14 -9.141 0.334 -3.366 1.00 0.00 C ATOM 169 O LYS A 14 -9.566 0.851 -2.332 1.00 0.00 O ATOM 170 CB LYS A 14 -11.030 -0.339 -4.862 1.00 0.00 C ATOM 171 CG LYS A 14 -10.613 0.666 -5.921 1.00 0.00 C ATOM 172 CD LYS A 14 -11.764 1.581 -6.307 1.00 0.00 C ATOM 173 CE LYS A 14 -11.304 2.695 -7.234 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.278 3.820 -7.275 1.00 0.00 N ATOM 0 H LYS A 14 -11.015 -1.361 -2.329 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.162 -1.380 -4.642 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.509 -1.189 -5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.776 0.119 -4.212 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.781 1.264 -5.549 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.255 0.137 -6.805 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.545 0.999 -6.796 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.204 2.013 -5.408 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.334 3.066 -6.902 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.166 2.297 -8.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.928 4.559 -7.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.197 3.472 -7.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.391 4.217 -6.320 1.00 0.00 H new ATOM 188 N CYS A 15 -8.046 0.756 -3.988 1.00 0.00 N ATOM 189 CA CYS A 15 -7.261 1.875 -3.481 1.00 0.00 C ATOM 190 C CYS A 15 -7.833 3.205 -3.965 1.00 0.00 C ATOM 191 O CYS A 15 -7.858 3.481 -5.164 1.00 0.00 O ATOM 192 CB CYS A 15 -5.802 1.744 -3.922 1.00 0.00 C ATOM 193 SG CYS A 15 -4.649 2.815 -3.004 1.00 0.00 S ATOM 0 H CYS A 15 -7.682 0.340 -4.845 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.307 1.854 -2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.490 0.706 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.732 1.979 -4.984 1.00 0.00 H new ATOM 198 N ASN A 16 -8.291 4.024 -3.024 1.00 0.00 N ATOM 199 CA ASN A 16 -8.862 5.324 -3.355 1.00 0.00 C ATOM 200 C ASN A 16 -7.770 6.317 -3.739 1.00 0.00 C ATOM 201 O ASN A 16 -8.052 7.469 -4.067 1.00 0.00 O ATOM 202 CB ASN A 16 -9.667 5.866 -2.172 1.00 0.00 C ATOM 203 CG ASN A 16 -10.877 5.009 -1.855 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.032 4.524 -0.734 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.743 4.818 -2.844 1.00 0.00 N ATOM 0 H ASN A 16 -8.278 3.810 -2.027 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.526 5.194 -4.210 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.024 5.921 -1.293 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.993 6.882 -2.393 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.576 4.250 -2.690 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.575 5.239 -3.758 1.00 0.00 H new ATOM 212 N GLU A 17 -6.522 5.861 -3.696 1.00 0.00 N ATOM 213 CA GLU A 17 -5.387 6.710 -4.039 1.00 0.00 C ATOM 214 C GLU A 17 -5.096 6.650 -5.536 1.00 0.00 C ATOM 215 O GLU A 17 -5.018 7.680 -6.207 1.00 0.00 O ATOM 216 CB GLU A 17 -4.147 6.285 -3.250 1.00 0.00 C ATOM 217 CG GLU A 17 -4.383 6.186 -1.752 1.00 0.00 C ATOM 218 CD GLU A 17 -4.345 7.537 -1.065 1.00 0.00 C ATOM 219 OE1 GLU A 17 -5.361 8.261 -1.126 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.301 7.870 -0.467 1.00 0.00 O ATOM 0 H GLU A 17 -6.271 4.909 -3.427 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.641 7.737 -3.776 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.805 5.318 -3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.345 7.000 -3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.350 5.717 -1.571 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.627 5.537 -1.311 1.00 0.00 H new ATOM 227 N CYS A 18 -4.935 5.437 -6.053 1.00 0.00 N ATOM 228 CA CYS A 18 -4.651 5.240 -7.470 1.00 0.00 C ATOM 229 C CYS A 18 -5.856 4.639 -8.188 1.00 0.00 C ATOM 230 O CYS A 18 -6.236 5.088 -9.268 1.00 0.00 O ATOM 231 CB CYS A 18 -3.433 4.332 -7.646 1.00 0.00 C ATOM 232 SG CYS A 18 -3.577 2.723 -6.804 1.00 0.00 S ATOM 0 H CYS A 18 -4.996 4.575 -5.512 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.436 6.214 -7.911 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.272 4.160 -8.710 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.550 4.849 -7.270 1.00 0.00 H new ATOM 237 N GLY A 19 -6.454 3.620 -7.577 1.00 0.00 N ATOM 238 CA GLY A 19 -7.609 2.973 -8.172 1.00 0.00 C ATOM 239 C GLY A 19 -7.368 1.504 -8.458 1.00 0.00 C ATOM 240 O GLY A 19 -8.033 0.912 -9.308 1.00 0.00 O ATOM 0 H GLY A 19 -6.159 3.231 -6.681 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.463 3.074 -7.502 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.869 3.483 -9.100 1.00 0.00 H new ATOM 244 N LYS A 20 -6.414 0.914 -7.747 1.00 0.00 N ATOM 245 CA LYS A 20 -6.085 -0.495 -7.927 1.00 0.00 C ATOM 246 C LYS A 20 -6.982 -1.378 -7.066 1.00 0.00 C ATOM 247 O LYS A 20 -7.728 -0.884 -6.220 1.00 0.00 O ATOM 248 CB LYS A 20 -4.617 -0.747 -7.578 1.00 0.00 C ATOM 249 CG LYS A 20 -3.676 -0.597 -8.761 1.00 0.00 C ATOM 250 CD LYS A 20 -2.277 -1.085 -8.426 1.00 0.00 C ATOM 251 CE LYS A 20 -2.156 -2.592 -8.599 1.00 0.00 C ATOM 252 NZ LYS A 20 -2.328 -3.001 -10.021 1.00 0.00 N ATOM 0 H LYS A 20 -5.854 1.390 -7.040 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.252 -0.749 -8.974 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.314 -0.053 -6.794 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.517 -1.753 -7.170 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.065 -1.159 -9.610 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.635 0.449 -9.064 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.552 -0.585 -9.068 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.032 -0.815 -7.399 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.181 -2.922 -8.241 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.906 -3.090 -7.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.857 -3.915 -10.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.341 -3.092 -10.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.905 -2.282 -10.643 1.00 0.00 H new ATOM 266 N VAL A 21 -6.904 -2.687 -7.285 1.00 0.00 N ATOM 267 CA VAL A 21 -7.707 -3.639 -6.527 1.00 0.00 C ATOM 268 C VAL A 21 -6.891 -4.870 -6.152 1.00 0.00 C ATOM 269 O VAL A 21 -6.059 -5.338 -6.930 1.00 0.00 O ATOM 270 CB VAL A 21 -8.950 -4.083 -7.321 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.837 -4.976 -6.468 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.723 -2.871 -7.821 1.00 0.00 C ATOM 0 H VAL A 21 -6.292 -3.112 -7.982 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.028 -3.129 -5.619 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.621 -4.658 -8.186 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.710 -5.280 -7.045 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.277 -5.861 -6.164 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.160 -4.429 -5.583 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.598 -3.203 -8.380 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.042 -2.267 -6.971 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.083 -2.274 -8.470 1.00 0.00 H new ATOM 282 N PHE A 22 -7.134 -5.393 -4.954 1.00 0.00 N ATOM 283 CA PHE A 22 -6.421 -6.571 -4.474 1.00 0.00 C ATOM 284 C PHE A 22 -7.375 -7.538 -3.780 1.00 0.00 C ATOM 285 O PHE A 22 -8.050 -7.179 -2.815 1.00 0.00 O ATOM 286 CB PHE A 22 -5.304 -6.160 -3.513 1.00 0.00 C ATOM 287 CG PHE A 22 -4.506 -4.981 -3.990 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.048 -3.706 -3.967 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.213 -5.147 -4.461 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.315 -2.619 -4.406 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.476 -4.064 -4.901 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.028 -2.798 -4.872 1.00 0.00 C ATOM 0 H PHE A 22 -7.820 -5.019 -4.298 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.983 -7.076 -5.335 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.740 -5.925 -2.542 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.633 -7.006 -3.365 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.054 -3.560 -3.602 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.776 -6.135 -4.484 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.749 -1.630 -4.384 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.470 -4.207 -5.267 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.454 -1.950 -5.213 1.00 0.00 H new ATOM 302 N THR A 23 -7.425 -8.770 -4.279 1.00 0.00 N ATOM 303 CA THR A 23 -8.297 -9.790 -3.709 1.00 0.00 C ATOM 304 C THR A 23 -8.200 -9.809 -2.188 1.00 0.00 C ATOM 305 O THR A 23 -9.206 -9.957 -1.495 1.00 0.00 O ATOM 306 CB THR A 23 -7.952 -11.190 -4.252 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.569 -11.479 -4.019 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.251 -11.282 -5.741 1.00 0.00 C ATOM 0 H THR A 23 -6.872 -9.085 -5.076 1.00 0.00 H new ATOM 0 HA THR A 23 -9.316 -9.535 -4.002 1.00 0.00 H new ATOM 0 HB THR A 23 -8.568 -11.921 -3.728 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.358 -12.371 -4.365 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.999 -12.279 -6.102 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.310 -11.091 -5.912 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.658 -10.542 -6.278 1.00 0.00 H new ATOM 316 N GLN A 24 -6.983 -9.658 -1.675 1.00 0.00 N ATOM 317 CA GLN A 24 -6.756 -9.658 -0.235 1.00 0.00 C ATOM 318 C GLN A 24 -6.381 -8.264 0.257 1.00 0.00 C ATOM 319 O GLN A 24 -5.503 -7.612 -0.306 1.00 0.00 O ATOM 320 CB GLN A 24 -5.653 -10.654 0.129 1.00 0.00 C ATOM 321 CG GLN A 24 -5.988 -12.092 -0.232 1.00 0.00 C ATOM 322 CD GLN A 24 -4.871 -13.056 0.113 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.937 -13.248 -0.667 1.00 0.00 O ATOM 324 NE2 GLN A 24 -4.960 -13.670 1.287 1.00 0.00 N ATOM 0 H GLN A 24 -6.140 -9.534 -2.235 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.683 -9.959 0.253 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.733 -10.366 -0.379 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.459 -10.593 1.200 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.896 -12.392 0.291 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.200 -12.155 -1.299 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.751 -13.481 1.903 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.237 -14.330 1.573 1.00 0.00 H new ATOM 333 N ASN A 25 -7.053 -7.814 1.311 1.00 0.00 N ATOM 334 CA ASN A 25 -6.791 -6.496 1.879 1.00 0.00 C ATOM 335 C ASN A 25 -5.313 -6.335 2.221 1.00 0.00 C ATOM 336 O ASN A 25 -4.721 -5.282 1.982 1.00 0.00 O ATOM 337 CB ASN A 25 -7.642 -6.279 3.132 1.00 0.00 C ATOM 338 CG ASN A 25 -6.959 -6.782 4.389 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.399 -6.002 5.159 1.00 0.00 O ATOM 340 ND2 ASN A 25 -7.003 -8.092 4.601 1.00 0.00 N ATOM 0 H ASN A 25 -7.783 -8.342 1.789 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.057 -5.747 1.133 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.860 -5.216 3.240 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.598 -6.790 3.012 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.561 -8.490 5.430 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.479 -8.701 3.935 1.00 0.00 H new ATOM 347 N SER A 26 -4.722 -7.386 2.780 1.00 0.00 N ATOM 348 CA SER A 26 -3.314 -7.361 3.158 1.00 0.00 C ATOM 349 C SER A 26 -2.449 -6.876 1.999 1.00 0.00 C ATOM 350 O SER A 26 -1.533 -6.075 2.185 1.00 0.00 O ATOM 351 CB SER A 26 -2.858 -8.752 3.602 1.00 0.00 C ATOM 352 OG SER A 26 -3.261 -9.020 4.934 1.00 0.00 O ATOM 0 H SER A 26 -5.197 -8.266 2.981 1.00 0.00 H new ATOM 0 HA SER A 26 -3.199 -6.666 3.990 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.275 -9.505 2.934 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.773 -8.824 3.526 1.00 0.00 H new ATOM 0 HG SER A 26 -2.959 -9.916 5.193 1.00 0.00 H new ATOM 358 N HIS A 27 -2.747 -7.368 0.800 1.00 0.00 N ATOM 359 CA HIS A 27 -1.998 -6.985 -0.391 1.00 0.00 C ATOM 360 C HIS A 27 -2.173 -5.499 -0.689 1.00 0.00 C ATOM 361 O HIS A 27 -1.282 -4.858 -1.246 1.00 0.00 O ATOM 362 CB HIS A 27 -2.451 -7.815 -1.593 1.00 0.00 C ATOM 363 CG HIS A 27 -2.107 -9.268 -1.481 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.974 -10.097 -2.575 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.867 -10.040 -0.395 1.00 0.00 C ATOM 366 CE1 HIS A 27 -1.669 -11.316 -2.168 1.00 0.00 C ATOM 367 NE2 HIS A 27 -1.597 -11.308 -0.849 1.00 0.00 N ATOM 0 H HIS A 27 -3.502 -8.032 0.628 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.942 -7.178 -0.203 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.530 -7.713 -1.708 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.994 -7.411 -2.496 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.885 -9.719 0.636 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.506 -12.173 -2.805 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.377 -12.113 -0.263 1.00 0.00 H new ATOM 375 N LEU A 28 -3.328 -4.958 -0.315 1.00 0.00 N ATOM 376 CA LEU A 28 -3.621 -3.547 -0.543 1.00 0.00 C ATOM 377 C LEU A 28 -2.918 -2.672 0.489 1.00 0.00 C ATOM 378 O LEU A 28 -2.195 -1.740 0.138 1.00 0.00 O ATOM 379 CB LEU A 28 -5.130 -3.305 -0.492 1.00 0.00 C ATOM 380 CG LEU A 28 -5.572 -1.845 -0.376 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.071 -1.040 -1.564 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.087 -1.754 -0.267 1.00 0.00 C ATOM 0 H LEU A 28 -4.076 -5.475 0.147 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.250 -3.279 -1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.576 -3.729 -1.392 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.538 -3.856 0.356 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.137 -1.424 0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.395 -0.004 -1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.982 -1.078 -1.596 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.476 -1.460 -2.485 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.384 -0.708 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.543 -2.192 -1.155 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.421 -2.296 0.617 1.00 0.00 H new ATOM 394 N ALA A 29 -3.134 -2.979 1.764 1.00 0.00 N ATOM 395 CA ALA A 29 -2.518 -2.224 2.848 1.00 0.00 C ATOM 396 C ALA A 29 -1.035 -1.989 2.580 1.00 0.00 C ATOM 397 O ALA A 29 -0.549 -0.862 2.671 1.00 0.00 O ATOM 398 CB ALA A 29 -2.709 -2.948 4.172 1.00 0.00 C ATOM 0 H ALA A 29 -3.732 -3.746 2.072 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.009 -1.252 2.905 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.244 -2.372 4.972 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.774 -3.058 4.376 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.246 -3.933 4.118 1.00 0.00 H new ATOM 404 N ARG A 30 -0.322 -3.061 2.250 1.00 0.00 N ATOM 405 CA ARG A 30 1.106 -2.971 1.971 1.00 0.00 C ATOM 406 C ARG A 30 1.372 -2.049 0.784 1.00 0.00 C ATOM 407 O ARG A 30 2.357 -1.310 0.767 1.00 0.00 O ATOM 408 CB ARG A 30 1.681 -4.361 1.689 1.00 0.00 C ATOM 409 CG ARG A 30 1.253 -4.937 0.349 1.00 0.00 C ATOM 410 CD ARG A 30 2.073 -6.163 -0.019 1.00 0.00 C ATOM 411 NE ARG A 30 1.471 -6.917 -1.115 1.00 0.00 N ATOM 412 CZ ARG A 30 2.113 -7.853 -1.803 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.372 -8.150 -1.510 1.00 0.00 N ATOM 414 NH2 ARG A 30 1.497 -8.496 -2.787 1.00 0.00 N ATOM 0 H ARG A 30 -0.710 -4.001 2.169 1.00 0.00 H new ATOM 0 HA ARG A 30 1.596 -2.553 2.850 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.769 -4.308 1.721 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.371 -5.041 2.483 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.197 -5.203 0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.363 -4.178 -0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.079 -5.854 -0.302 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.171 -6.809 0.854 1.00 0.00 H new ATOM 0 HE ARG A 30 0.504 -6.713 -1.366 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.849 -7.659 -0.754 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.863 -8.870 -2.040 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.529 -8.271 -3.016 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.992 -9.215 -3.315 1.00 0.00 H new ATOM 428 N HIS A 31 0.487 -2.099 -0.207 1.00 0.00 N ATOM 429 CA HIS A 31 0.626 -1.268 -1.398 1.00 0.00 C ATOM 430 C HIS A 31 0.454 0.208 -1.053 1.00 0.00 C ATOM 431 O HIS A 31 1.291 1.039 -1.408 1.00 0.00 O ATOM 432 CB HIS A 31 -0.400 -1.680 -2.455 1.00 0.00 C ATOM 433 CG HIS A 31 -0.838 -0.551 -3.335 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.109 -0.116 -4.422 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.940 0.234 -3.286 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.742 0.888 -5.002 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.857 1.120 -4.332 1.00 0.00 N ATOM 0 H HIS A 31 -0.333 -2.705 -0.209 1.00 0.00 H new ATOM 0 HA HIS A 31 1.629 -1.415 -1.799 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.026 -2.469 -3.075 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.273 -2.102 -1.957 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.781 -0.508 -4.730 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.737 0.174 -2.559 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.405 1.427 -5.875 1.00 0.00 H new ATOM 445 N ARG A 32 -0.635 0.527 -0.361 1.00 0.00 N ATOM 446 CA ARG A 32 -0.916 1.903 0.029 1.00 0.00 C ATOM 447 C ARG A 32 0.365 2.626 0.434 1.00 0.00 C ATOM 448 O ARG A 32 0.457 3.849 0.335 1.00 0.00 O ATOM 449 CB ARG A 32 -1.918 1.933 1.185 1.00 0.00 C ATOM 450 CG ARG A 32 -3.268 1.327 0.836 1.00 0.00 C ATOM 451 CD ARG A 32 -4.155 1.199 2.064 1.00 0.00 C ATOM 452 NE ARG A 32 -4.925 2.416 2.313 1.00 0.00 N ATOM 453 CZ ARG A 32 -6.057 2.440 3.007 1.00 0.00 C ATOM 454 NH1 ARG A 32 -6.549 1.320 3.519 1.00 0.00 N ATOM 455 NH2 ARG A 32 -6.700 3.586 3.190 1.00 0.00 N ATOM 0 H ARG A 32 -1.337 -0.149 -0.059 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.347 2.417 -0.830 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.496 1.395 2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.064 2.966 1.502 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.765 1.947 0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.122 0.344 0.387 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.837 0.359 1.932 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.539 0.976 2.935 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.574 3.295 1.933 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.058 0.437 3.380 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.419 1.342 4.052 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.325 4.450 2.797 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.569 3.603 3.723 1.00 0.00 H new ATOM 469 N GLY A 33 1.352 1.861 0.890 1.00 0.00 N ATOM 470 CA GLY A 33 2.614 2.446 1.304 1.00 0.00 C ATOM 471 C GLY A 33 3.245 3.292 0.215 1.00 0.00 C ATOM 472 O GLY A 33 3.721 4.397 0.477 1.00 0.00 O ATOM 0 H GLY A 33 1.300 0.846 0.980 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.453 3.060 2.190 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.304 1.651 1.588 1.00 0.00 H new ATOM 476 N ILE A 34 3.250 2.772 -1.007 1.00 0.00 N ATOM 477 CA ILE A 34 3.828 3.488 -2.138 1.00 0.00 C ATOM 478 C ILE A 34 3.273 4.905 -2.234 1.00 0.00 C ATOM 479 O ILE A 34 3.904 5.793 -2.809 1.00 0.00 O ATOM 480 CB ILE A 34 3.560 2.753 -3.465 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.070 2.801 -3.809 1.00 0.00 C ATOM 482 CG2 ILE A 34 4.044 1.313 -3.380 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.793 2.803 -5.296 1.00 0.00 C ATOM 0 H ILE A 34 2.861 1.858 -1.240 1.00 0.00 H new ATOM 0 HA ILE A 34 4.904 3.533 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 34 4.113 3.255 -4.259 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.573 1.943 -3.356 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.631 3.694 -3.365 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.848 0.807 -4.325 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.115 1.300 -3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.517 0.799 -2.577 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.717 2.838 -5.466 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.261 3.675 -5.752 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.201 1.897 -5.743 1.00 0.00 H new ATOM 495 N HIS A 35 2.088 5.110 -1.667 1.00 0.00 N ATOM 496 CA HIS A 35 1.449 6.421 -1.686 1.00 0.00 C ATOM 497 C HIS A 35 1.969 7.296 -0.550 1.00 0.00 C ATOM 498 O HIS A 35 2.502 8.383 -0.782 1.00 0.00 O ATOM 499 CB HIS A 35 -0.069 6.273 -1.577 1.00 0.00 C ATOM 500 CG HIS A 35 -0.707 5.714 -2.811 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.637 6.334 -4.041 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.428 4.585 -3.001 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.290 5.611 -4.934 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.779 4.544 -4.329 1.00 0.00 N ATOM 0 H HIS A 35 1.552 4.386 -1.189 1.00 0.00 H new ATOM 0 HA HIS A 35 1.693 6.903 -2.633 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.303 5.625 -0.732 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.506 7.248 -1.362 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.156 7.213 -4.232 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.681 3.852 -2.249 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.404 5.852 -5.981 1.00 0.00 H new ATOM 512 N THR A 36 1.812 6.817 0.680 1.00 0.00 N ATOM 513 CA THR A 36 2.264 7.556 1.852 1.00 0.00 C ATOM 514 C THR A 36 3.761 7.373 2.074 1.00 0.00 C ATOM 515 O THR A 36 4.241 6.253 2.242 1.00 0.00 O ATOM 516 CB THR A 36 1.511 7.114 3.120 1.00 0.00 C ATOM 517 OG1 THR A 36 2.255 7.483 4.286 1.00 0.00 O ATOM 518 CG2 THR A 36 1.279 5.610 3.116 1.00 0.00 C ATOM 0 H THR A 36 1.375 5.920 0.890 1.00 0.00 H new ATOM 0 HA THR A 36 2.054 8.608 1.662 1.00 0.00 H new ATOM 0 HB THR A 36 0.543 7.615 3.133 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.768 7.200 5.088 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.745 5.322 4.022 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.687 5.336 2.243 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.238 5.094 3.080 1.00 0.00 H new ATOM 526 N GLY A 37 4.495 8.482 2.073 1.00 0.00 N ATOM 527 CA GLY A 37 5.930 8.422 2.276 1.00 0.00 C ATOM 528 C GLY A 37 6.694 9.254 1.265 1.00 0.00 C ATOM 529 O GLY A 37 7.524 10.084 1.636 1.00 0.00 O ATOM 0 H GLY A 37 4.121 9.421 1.935 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.166 8.770 3.281 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.260 7.385 2.212 1.00 0.00 H new ATOM 533 N GLU A 38 6.415 9.030 -0.015 1.00 0.00 N ATOM 534 CA GLU A 38 7.085 9.765 -1.082 1.00 0.00 C ATOM 535 C GLU A 38 6.226 10.931 -1.562 1.00 0.00 C ATOM 536 O GLU A 38 6.105 11.175 -2.762 1.00 0.00 O ATOM 537 CB GLU A 38 7.400 8.833 -2.254 1.00 0.00 C ATOM 538 CG GLU A 38 8.460 9.376 -3.196 1.00 0.00 C ATOM 539 CD GLU A 38 8.653 8.505 -4.423 1.00 0.00 C ATOM 540 OE1 GLU A 38 8.656 7.265 -4.274 1.00 0.00 O ATOM 541 OE2 GLU A 38 8.800 9.063 -5.530 1.00 0.00 O ATOM 0 H GLU A 38 5.731 8.346 -0.338 1.00 0.00 H new ATOM 0 HA GLU A 38 8.018 10.163 -0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.732 7.871 -1.863 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.485 8.650 -2.817 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.181 10.382 -3.510 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.407 9.460 -2.662 1.00 0.00 H new ATOM 548 N LYS A 39 5.631 11.649 -0.615 1.00 0.00 N ATOM 549 CA LYS A 39 4.784 12.790 -0.938 1.00 0.00 C ATOM 550 C LYS A 39 4.842 13.841 0.166 1.00 0.00 C ATOM 551 O LYS A 39 5.074 13.535 1.336 1.00 0.00 O ATOM 552 CB LYS A 39 3.338 12.335 -1.148 1.00 0.00 C ATOM 553 CG LYS A 39 2.751 11.604 0.047 1.00 0.00 C ATOM 554 CD LYS A 39 2.072 12.565 1.009 1.00 0.00 C ATOM 555 CE LYS A 39 1.125 11.835 1.950 1.00 0.00 C ATOM 556 NZ LYS A 39 0.191 12.772 2.633 1.00 0.00 N ATOM 0 H LYS A 39 5.720 11.460 0.383 1.00 0.00 H new ATOM 0 HA LYS A 39 5.156 13.237 -1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.721 13.205 -1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.294 11.682 -2.020 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.030 10.862 -0.297 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.541 11.063 0.568 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.827 13.095 1.590 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.519 13.316 0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.553 11.097 1.388 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.703 11.290 2.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.692 12.274 2.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.631 13.125 3.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.019 13.573 2.004 1.00 0.00 H new ATOM 570 N PRO A 40 4.624 15.109 -0.211 1.00 0.00 N ATOM 571 CA PRO A 40 4.644 16.231 0.733 1.00 0.00 C ATOM 572 C PRO A 40 3.455 16.207 1.687 1.00 0.00 C ATOM 573 O PRO A 40 2.406 16.784 1.402 1.00 0.00 O ATOM 574 CB PRO A 40 4.576 17.461 -0.175 1.00 0.00 C ATOM 575 CG PRO A 40 3.911 16.978 -1.417 1.00 0.00 C ATOM 576 CD PRO A 40 4.340 15.547 -1.588 1.00 0.00 C ATOM 0 HA PRO A 40 5.524 16.207 1.375 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.008 18.266 0.291 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.571 17.853 -0.385 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.827 17.053 -1.333 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.207 17.579 -2.277 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.556 14.945 -2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.220 15.465 -2.225 1.00 0.00 H new ATOM 584 N SER A 41 3.625 15.535 2.822 1.00 0.00 N ATOM 585 CA SER A 41 2.564 15.433 3.816 1.00 0.00 C ATOM 586 C SER A 41 2.200 16.809 4.365 1.00 0.00 C ATOM 587 O SER A 41 1.035 17.206 4.356 1.00 0.00 O ATOM 588 CB SER A 41 2.995 14.513 4.960 1.00 0.00 C ATOM 589 OG SER A 41 3.383 13.240 4.473 1.00 0.00 O ATOM 0 H SER A 41 4.488 15.053 3.075 1.00 0.00 H new ATOM 0 HA SER A 41 1.684 15.010 3.331 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.825 14.966 5.502 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.175 14.400 5.669 1.00 0.00 H new ATOM 0 HG SER A 41 3.655 12.672 5.224 1.00 0.00 H new ATOM 595 N GLY A 42 3.207 17.534 4.844 1.00 0.00 N ATOM 596 CA GLY A 42 2.973 18.858 5.390 1.00 0.00 C ATOM 597 C GLY A 42 1.691 18.936 6.194 1.00 0.00 C ATOM 598 O GLY A 42 0.786 19.712 5.886 1.00 0.00 O ATOM 0 H GLY A 42 4.180 17.228 4.863 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.814 19.140 6.024 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.932 19.581 4.576 1.00 0.00 H new ATOM 602 N PRO A 43 1.599 18.115 7.251 1.00 0.00 N ATOM 603 CA PRO A 43 0.421 18.074 8.122 1.00 0.00 C ATOM 604 C PRO A 43 0.281 19.336 8.967 1.00 0.00 C ATOM 605 O PRO A 43 -0.829 19.806 9.218 1.00 0.00 O ATOM 606 CB PRO A 43 0.683 16.859 9.016 1.00 0.00 C ATOM 607 CG PRO A 43 2.165 16.712 9.030 1.00 0.00 C ATOM 608 CD PRO A 43 2.639 17.163 7.677 1.00 0.00 C ATOM 0 HA PRO A 43 -0.506 18.009 7.552 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.291 17.015 10.021 1.00 0.00 H new ATOM 0 HB3 PRO A 43 0.200 15.965 8.621 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.610 17.317 9.821 1.00 0.00 H new ATOM 0 HG3 PRO A 43 2.453 15.678 9.219 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.619 17.637 7.732 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.727 16.327 6.983 1.00 0.00 H new ATOM 616 N SER A 44 1.413 19.881 9.401 1.00 0.00 N ATOM 617 CA SER A 44 1.416 21.087 10.221 1.00 0.00 C ATOM 618 C SER A 44 0.227 21.097 11.177 1.00 0.00 C ATOM 619 O SER A 44 -0.421 22.126 11.368 1.00 0.00 O ATOM 620 CB SER A 44 1.381 22.332 9.333 1.00 0.00 C ATOM 621 OG SER A 44 0.189 22.381 8.568 1.00 0.00 O ATOM 0 H SER A 44 2.340 19.507 9.198 1.00 0.00 H new ATOM 0 HA SER A 44 2.333 21.094 10.810 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.456 23.226 9.952 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.244 22.332 8.667 1.00 0.00 H new ATOM 0 HG SER A 44 0.191 23.187 8.010 1.00 0.00 H new ATOM 627 N SER A 45 -0.053 19.944 11.775 1.00 0.00 N ATOM 628 CA SER A 45 -1.166 19.817 12.709 1.00 0.00 C ATOM 629 C SER A 45 -0.661 19.698 14.143 1.00 0.00 C ATOM 630 O SER A 45 0.529 19.492 14.379 1.00 0.00 O ATOM 631 CB SER A 45 -2.021 18.599 12.354 1.00 0.00 C ATOM 632 OG SER A 45 -2.971 18.917 11.352 1.00 0.00 O ATOM 0 H SER A 45 0.476 19.084 11.630 1.00 0.00 H new ATOM 0 HA SER A 45 -1.778 20.716 12.631 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.379 17.789 12.007 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.535 18.239 13.245 1.00 0.00 H new ATOM 0 HG SER A 45 -2.506 19.220 10.545 1.00 0.00 H new ATOM 638 N GLY A 46 -1.576 19.829 15.099 1.00 0.00 N ATOM 639 CA GLY A 46 -1.205 19.734 16.499 1.00 0.00 C ATOM 640 C GLY A 46 -2.034 18.711 17.250 1.00 0.00 C ATOM 641 O GLY A 46 -1.577 17.583 17.428 1.00 0.00 O ATOM 0 H GLY A 46 -2.567 19.999 14.929 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.150 19.469 16.575 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.323 20.710 16.970 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 -2.834 2.933 -4.554 1.00 0.00 ZN