USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=17 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 Single : A 1 GLY N :NH3+ -132:sc= 0.0842 (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 29:sc= 0.777 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= -0.0708 (180deg=-0.414) USER MOD Single : A 13 TYR OH : rot 170:sc= -0.918 USER MOD Single : A 16 LYS NZ :NH3+ 153:sc= 0.344 (180deg=0.119) USER MOD Single : A 19 SER OG : rot -21:sc= 0.021 USER MOD Single : A 20 LYS NZ :NH3+ -143:sc= -0.376 (180deg=-1.82!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 30 GLN : amide:sc= -2.82 K(o=-2.8,f=-3.6!) USER MOD Single : A 32 GLN : amide:sc= -0.733 K(o=-0.73,f=-4.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -68:sc= 0.797 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 -19.111 -32.523 -3.393 1.00 0.00 N ATOM 2 CA GLY A 1 -17.860 -31.816 -3.189 1.00 0.00 C ATOM 3 C GLY A 1 -17.966 -30.341 -3.524 1.00 0.00 C ATOM 4 O GLY A 1 -19.067 -29.803 -3.643 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.319 -33.108 -2.559 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.879 -31.836 -3.535 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.033 -33.132 -4.232 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.548 -31.928 -2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.085 -32.271 -3.806 1.00 0.00 H new ATOM 8 N SER A 2 -16.820 -29.686 -3.674 1.00 0.00 N ATOM 9 CA SER A 2 -16.788 -28.263 -3.991 1.00 0.00 C ATOM 10 C SER A 2 -17.619 -27.465 -2.990 1.00 0.00 C ATOM 11 O SER A 2 -18.356 -26.553 -3.366 1.00 0.00 O ATOM 12 CB SER A 2 -17.309 -28.024 -5.409 1.00 0.00 C ATOM 13 OG SER A 2 -16.764 -26.837 -5.959 1.00 0.00 O ATOM 0 H SER A 2 -15.901 -30.118 -3.581 1.00 0.00 H new ATOM 0 HA SER A 2 -15.754 -27.925 -3.930 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.052 -28.873 -6.042 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.397 -27.955 -5.393 1.00 0.00 H new ATOM 0 HG SER A 2 -17.111 -26.707 -6.866 1.00 0.00 H new ATOM 19 N SER A 3 -17.495 -27.816 -1.714 1.00 0.00 N ATOM 20 CA SER A 3 -18.237 -27.136 -0.659 1.00 0.00 C ATOM 21 C SER A 3 -17.286 -26.485 0.341 1.00 0.00 C ATOM 22 O SER A 3 -16.750 -27.148 1.228 1.00 0.00 O ATOM 23 CB SER A 3 -19.157 -28.121 0.063 1.00 0.00 C ATOM 24 OG SER A 3 -19.635 -27.575 1.280 1.00 0.00 O ATOM 0 H SER A 3 -16.888 -28.567 -1.386 1.00 0.00 H new ATOM 0 HA SER A 3 -18.842 -26.356 -1.120 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.999 -28.375 -0.581 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.618 -29.047 0.263 1.00 0.00 H new ATOM 0 HG SER A 3 -20.222 -28.224 1.721 1.00 0.00 H new ATOM 30 N GLY A 4 -17.081 -25.180 0.190 1.00 0.00 N ATOM 31 CA GLY A 4 -16.194 -24.460 1.086 1.00 0.00 C ATOM 32 C GLY A 4 -16.738 -23.098 1.469 1.00 0.00 C ATOM 33 O GLY A 4 -16.987 -22.830 2.644 1.00 0.00 O ATOM 0 H GLY A 4 -17.513 -24.609 -0.536 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.035 -25.051 1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.221 -24.338 0.609 1.00 0.00 H new ATOM 37 N SER A 5 -16.922 -22.235 0.475 1.00 0.00 N ATOM 38 CA SER A 5 -17.435 -20.891 0.715 1.00 0.00 C ATOM 39 C SER A 5 -18.224 -20.388 -0.490 1.00 0.00 C ATOM 40 O SER A 5 -17.687 -20.266 -1.591 1.00 0.00 O ATOM 41 CB SER A 5 -16.285 -19.930 1.022 1.00 0.00 C ATOM 42 OG SER A 5 -15.479 -19.716 -0.124 1.00 0.00 O ATOM 0 H SER A 5 -16.724 -22.442 -0.504 1.00 0.00 H new ATOM 0 HA SER A 5 -18.104 -20.932 1.575 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.686 -18.978 1.371 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.675 -20.335 1.829 1.00 0.00 H new ATOM 0 HG SER A 5 -16.025 -19.817 -0.931 1.00 0.00 H new ATOM 48 N SER A 6 -19.503 -20.097 -0.273 1.00 0.00 N ATOM 49 CA SER A 6 -20.368 -19.610 -1.341 1.00 0.00 C ATOM 50 C SER A 6 -21.060 -18.314 -0.931 1.00 0.00 C ATOM 51 O SER A 6 -21.638 -18.220 0.151 1.00 0.00 O ATOM 52 CB SER A 6 -21.414 -20.668 -1.700 1.00 0.00 C ATOM 53 OG SER A 6 -21.880 -20.494 -3.027 1.00 0.00 O ATOM 0 H SER A 6 -19.963 -20.190 0.633 1.00 0.00 H new ATOM 0 HA SER A 6 -19.748 -19.410 -2.215 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.982 -21.663 -1.590 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.252 -20.606 -1.006 1.00 0.00 H new ATOM 0 HG SER A 6 -22.546 -21.183 -3.233 1.00 0.00 H new ATOM 59 N GLY A 7 -20.996 -17.314 -1.806 1.00 0.00 N ATOM 60 CA GLY A 7 -21.620 -16.036 -1.519 1.00 0.00 C ATOM 61 C GLY A 7 -20.694 -14.866 -1.788 1.00 0.00 C ATOM 62 O GLY A 7 -20.871 -14.135 -2.763 1.00 0.00 O ATOM 0 H GLY A 7 -20.523 -17.367 -2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.520 -15.930 -2.125 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.934 -16.015 -0.475 1.00 0.00 H new ATOM 66 N THR A 8 -19.703 -14.685 -0.920 1.00 0.00 N ATOM 67 CA THR A 8 -18.748 -13.594 -1.067 1.00 0.00 C ATOM 68 C THR A 8 -17.669 -13.941 -2.087 1.00 0.00 C ATOM 69 O THR A 8 -17.524 -15.097 -2.482 1.00 0.00 O ATOM 70 CB THR A 8 -18.076 -13.251 0.276 1.00 0.00 C ATOM 71 OG1 THR A 8 -17.486 -14.426 0.844 1.00 0.00 O ATOM 72 CG2 THR A 8 -19.086 -12.663 1.251 1.00 0.00 C ATOM 0 H THR A 8 -19.541 -15.280 -0.108 1.00 0.00 H new ATOM 0 HA THR A 8 -19.310 -12.728 -1.416 1.00 0.00 H new ATOM 0 HB THR A 8 -17.299 -12.509 0.089 1.00 0.00 H new ATOM 0 HG1 THR A 8 -17.060 -14.199 1.697 1.00 0.00 H new ATOM 0 HG21 THR A 8 -18.589 -12.428 2.192 1.00 0.00 H new ATOM 0 HG22 THR A 8 -19.512 -11.753 0.829 1.00 0.00 H new ATOM 0 HG23 THR A 8 -19.881 -13.386 1.431 1.00 0.00 H new ATOM 80 N GLY A 9 -16.914 -12.932 -2.509 1.00 0.00 N ATOM 81 CA GLY A 9 -15.858 -13.152 -3.480 1.00 0.00 C ATOM 82 C GLY A 9 -14.581 -12.416 -3.124 1.00 0.00 C ATOM 83 O GLY A 9 -13.643 -13.010 -2.594 1.00 0.00 O ATOM 0 H GLY A 9 -17.014 -11.966 -2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.651 -14.220 -3.551 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.199 -12.827 -4.463 1.00 0.00 H new ATOM 87 N GLU A 10 -14.545 -11.120 -3.417 1.00 0.00 N ATOM 88 CA GLU A 10 -13.372 -10.304 -3.126 1.00 0.00 C ATOM 89 C GLU A 10 -13.771 -8.857 -2.849 1.00 0.00 C ATOM 90 O GLU A 10 -14.556 -8.264 -3.590 1.00 0.00 O ATOM 91 CB GLU A 10 -12.384 -10.357 -4.293 1.00 0.00 C ATOM 92 CG GLU A 10 -11.023 -9.767 -3.966 1.00 0.00 C ATOM 93 CD GLU A 10 -10.256 -9.347 -5.204 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.335 -10.066 -6.223 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.576 -8.301 -5.156 1.00 0.00 O ATOM 0 H GLU A 10 -15.314 -10.613 -3.855 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.892 -10.708 -2.234 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.256 -11.394 -4.603 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.808 -9.821 -5.142 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.153 -8.904 -3.313 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.437 -10.500 -3.412 1.00 0.00 H new ATOM 102 N LYS A 11 -13.226 -8.294 -1.776 1.00 0.00 N ATOM 103 CA LYS A 11 -13.523 -6.917 -1.399 1.00 0.00 C ATOM 104 C LYS A 11 -13.408 -5.987 -2.603 1.00 0.00 C ATOM 105 O LYS A 11 -12.583 -6.186 -3.495 1.00 0.00 O ATOM 106 CB LYS A 11 -12.574 -6.455 -0.291 1.00 0.00 C ATOM 107 CG LYS A 11 -13.102 -6.715 1.109 1.00 0.00 C ATOM 108 CD LYS A 11 -12.692 -8.088 1.614 1.00 0.00 C ATOM 109 CE LYS A 11 -13.728 -9.144 1.262 1.00 0.00 C ATOM 110 NZ LYS A 11 -15.001 -8.942 2.007 1.00 0.00 N ATOM 0 H LYS A 11 -12.576 -8.771 -1.151 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.548 -6.880 -1.030 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.617 -6.962 -0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.386 -5.388 -0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.727 -5.950 1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.189 -6.636 1.109 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.730 -8.363 1.182 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.558 -8.054 2.695 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.926 -9.116 0.190 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.329 -10.133 1.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.512 -9.845 2.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.792 -8.593 2.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.590 -8.247 1.506 1.00 0.00 H new ATOM 124 N PRO A 12 -14.253 -4.946 -2.630 1.00 0.00 N ATOM 125 CA PRO A 12 -14.264 -3.963 -3.717 1.00 0.00 C ATOM 126 C PRO A 12 -13.021 -3.080 -3.713 1.00 0.00 C ATOM 127 O PRO A 12 -12.708 -2.427 -4.709 1.00 0.00 O ATOM 128 CB PRO A 12 -15.514 -3.129 -3.429 1.00 0.00 C ATOM 129 CG PRO A 12 -15.730 -3.265 -1.961 1.00 0.00 C ATOM 130 CD PRO A 12 -15.263 -4.648 -1.600 1.00 0.00 C ATOM 0 HA PRO A 12 -14.270 -4.440 -4.697 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.369 -2.087 -3.713 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.373 -3.496 -3.991 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.169 -2.508 -1.412 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.781 -3.129 -1.707 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.836 -4.679 -0.598 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.082 -5.367 -1.620 1.00 0.00 H new ATOM 138 N TYR A 13 -12.316 -3.064 -2.587 1.00 0.00 N ATOM 139 CA TYR A 13 -11.108 -2.259 -2.453 1.00 0.00 C ATOM 140 C TYR A 13 -9.959 -3.090 -1.890 1.00 0.00 C ATOM 141 O TYR A 13 -10.032 -3.587 -0.766 1.00 0.00 O ATOM 142 CB TYR A 13 -11.371 -1.054 -1.550 1.00 0.00 C ATOM 143 CG TYR A 13 -12.595 -0.258 -1.943 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.524 0.721 -2.927 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.821 -0.484 -1.331 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.640 1.452 -3.289 1.00 0.00 C ATOM 147 CE2 TYR A 13 -14.942 0.240 -1.688 1.00 0.00 C ATOM 148 CZ TYR A 13 -14.846 1.207 -2.667 1.00 0.00 C ATOM 149 OH TYR A 13 -15.960 1.932 -3.024 1.00 0.00 O ATOM 0 H TYR A 13 -12.561 -3.599 -1.754 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.825 -1.906 -3.445 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.487 -1.399 -0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.500 -0.399 -1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.581 0.914 -3.417 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.899 -1.239 -0.563 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.568 2.210 -4.054 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.888 0.050 -1.203 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.755 1.534 -2.612 1.00 0.00 H new ATOM 159 N GLU A 14 -8.899 -3.236 -2.679 1.00 0.00 N ATOM 160 CA GLU A 14 -7.735 -4.006 -2.259 1.00 0.00 C ATOM 161 C GLU A 14 -6.442 -3.280 -2.621 1.00 0.00 C ATOM 162 O GLU A 14 -6.270 -2.819 -3.749 1.00 0.00 O ATOM 163 CB GLU A 14 -7.752 -5.392 -2.907 1.00 0.00 C ATOM 164 CG GLU A 14 -6.804 -6.383 -2.252 1.00 0.00 C ATOM 165 CD GLU A 14 -7.452 -7.142 -1.110 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.681 -7.359 -1.165 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.731 -7.518 -0.163 1.00 0.00 O ATOM 0 H GLU A 14 -8.823 -2.831 -3.612 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.778 -4.118 -1.176 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.766 -5.790 -2.866 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.491 -5.294 -3.961 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.451 -7.092 -3.001 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.929 -5.851 -1.879 1.00 0.00 H new ATOM 174 N CYS A 15 -5.536 -3.180 -1.654 1.00 0.00 N ATOM 175 CA CYS A 15 -4.260 -2.510 -1.867 1.00 0.00 C ATOM 176 C CYS A 15 -3.317 -3.383 -2.691 1.00 0.00 C ATOM 177 O CYS A 15 -3.540 -4.584 -2.843 1.00 0.00 O ATOM 178 CB CYS A 15 -3.611 -2.164 -0.526 1.00 0.00 C ATOM 179 SG CYS A 15 -2.125 -1.118 -0.665 1.00 0.00 S ATOM 0 H CYS A 15 -5.663 -3.555 -0.714 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.450 -1.590 -2.419 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.344 -1.654 0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.344 -3.089 -0.014 1.00 0.00 H new ATOM 184 N LYS A 16 -2.264 -2.771 -3.220 1.00 0.00 N ATOM 185 CA LYS A 16 -1.286 -3.490 -4.027 1.00 0.00 C ATOM 186 C LYS A 16 0.029 -3.655 -3.270 1.00 0.00 C ATOM 187 O LYS A 16 0.717 -4.665 -3.414 1.00 0.00 O ATOM 188 CB LYS A 16 -1.039 -2.752 -5.345 1.00 0.00 C ATOM 189 CG LYS A 16 -2.197 -2.850 -6.322 1.00 0.00 C ATOM 190 CD LYS A 16 -3.297 -1.857 -5.984 1.00 0.00 C ATOM 191 CE LYS A 16 -4.615 -2.241 -6.640 1.00 0.00 C ATOM 192 NZ LYS A 16 -5.704 -1.284 -6.298 1.00 0.00 N ATOM 0 H LYS A 16 -2.066 -1.777 -3.104 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.688 -4.480 -4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.842 -1.701 -5.132 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.142 -3.156 -5.815 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.837 -2.665 -7.334 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.602 -3.862 -6.308 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.427 -1.811 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.003 -0.860 -6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.486 -2.273 -7.722 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.900 -3.244 -6.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.412 -1.277 -7.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.156 -1.576 -5.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.305 -0.330 -6.187 1.00 0.00 H new ATOM 206 N VAL A 17 0.371 -2.656 -2.463 1.00 0.00 N ATOM 207 CA VAL A 17 1.601 -2.691 -1.682 1.00 0.00 C ATOM 208 C VAL A 17 1.555 -3.796 -0.633 1.00 0.00 C ATOM 209 O VAL A 17 2.365 -4.724 -0.656 1.00 0.00 O ATOM 210 CB VAL A 17 1.860 -1.344 -0.981 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.198 -1.366 -0.258 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.806 -0.202 -1.985 1.00 0.00 C ATOM 0 H VAL A 17 -0.187 -1.812 -2.333 1.00 0.00 H new ATOM 0 HA VAL A 17 2.413 -2.891 -2.381 1.00 0.00 H new ATOM 0 HB VAL A 17 1.077 -1.184 -0.240 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.363 -0.406 0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.194 -2.158 0.490 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.997 -1.549 -0.977 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.991 0.742 -1.473 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.567 -0.354 -2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.821 -0.174 -2.452 1.00 0.00 H new ATOM 222 N CYS A 18 0.601 -3.693 0.286 1.00 0.00 N ATOM 223 CA CYS A 18 0.447 -4.683 1.344 1.00 0.00 C ATOM 224 C CYS A 18 -0.748 -5.592 1.070 1.00 0.00 C ATOM 225 O CYS A 18 -1.306 -6.195 1.987 1.00 0.00 O ATOM 226 CB CYS A 18 0.276 -3.992 2.698 1.00 0.00 C ATOM 227 SG CYS A 18 -1.062 -2.756 2.738 1.00 0.00 S ATOM 0 H CYS A 18 -0.078 -2.932 0.319 1.00 0.00 H new ATOM 0 HA CYS A 18 1.349 -5.295 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.080 -4.749 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.214 -3.506 2.967 1.00 0.00 H new ATOM 232 N SER A 19 -1.135 -5.684 -0.198 1.00 0.00 N ATOM 233 CA SER A 19 -2.266 -6.516 -0.594 1.00 0.00 C ATOM 234 C SER A 19 -3.336 -6.529 0.493 1.00 0.00 C ATOM 235 O SER A 19 -4.015 -7.535 0.701 1.00 0.00 O ATOM 236 CB SER A 19 -1.799 -7.944 -0.883 1.00 0.00 C ATOM 237 OG SER A 19 -1.524 -8.644 0.317 1.00 0.00 O ATOM 0 H SER A 19 -0.682 -5.193 -0.969 1.00 0.00 H new ATOM 0 HA SER A 19 -2.698 -6.092 -1.501 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.566 -8.473 -1.449 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.905 -7.918 -1.506 1.00 0.00 H new ATOM 0 HG SER A 19 -1.359 -8.003 1.039 1.00 0.00 H new ATOM 243 N LYS A 20 -3.482 -5.404 1.185 1.00 0.00 N ATOM 244 CA LYS A 20 -4.470 -5.283 2.251 1.00 0.00 C ATOM 245 C LYS A 20 -5.883 -5.231 1.679 1.00 0.00 C ATOM 246 O LYS A 20 -6.081 -4.857 0.524 1.00 0.00 O ATOM 247 CB LYS A 20 -4.199 -4.030 3.086 1.00 0.00 C ATOM 248 CG LYS A 20 -5.136 -3.874 4.271 1.00 0.00 C ATOM 249 CD LYS A 20 -4.813 -4.871 5.372 1.00 0.00 C ATOM 250 CE LYS A 20 -3.715 -4.353 6.289 1.00 0.00 C ATOM 251 NZ LYS A 20 -2.358 -4.659 5.758 1.00 0.00 N ATOM 0 H LYS A 20 -2.928 -4.562 1.027 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.388 -6.162 2.890 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.171 -4.060 3.448 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.286 -3.152 2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.062 -2.860 4.664 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.166 -4.014 3.943 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.711 -5.073 5.956 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.502 -5.817 4.928 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.822 -3.275 6.411 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.827 -4.799 7.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.721 -4.891 6.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.414 -5.469 5.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.990 -3.831 5.248 1.00 0.00 H new ATOM 265 N ALA A 21 -6.861 -5.606 2.496 1.00 0.00 N ATOM 266 CA ALA A 21 -8.256 -5.598 2.073 1.00 0.00 C ATOM 267 C ALA A 21 -9.111 -4.756 3.014 1.00 0.00 C ATOM 268 O ALA A 21 -9.056 -4.920 4.233 1.00 0.00 O ATOM 269 CB ALA A 21 -8.793 -7.019 1.998 1.00 0.00 C ATOM 0 H ALA A 21 -6.713 -5.919 3.455 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.306 -5.150 1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.836 -6.998 1.681 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.207 -7.592 1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.722 -7.487 2.980 1.00 0.00 H new ATOM 275 N PHE A 22 -9.901 -3.854 2.441 1.00 0.00 N ATOM 276 CA PHE A 22 -10.766 -2.985 3.229 1.00 0.00 C ATOM 277 C PHE A 22 -12.221 -3.122 2.789 1.00 0.00 C ATOM 278 O PHE A 22 -12.505 -3.450 1.637 1.00 0.00 O ATOM 279 CB PHE A 22 -10.317 -1.528 3.099 1.00 0.00 C ATOM 280 CG PHE A 22 -8.830 -1.347 3.208 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.027 -1.406 2.081 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.235 -1.119 4.439 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.658 -1.240 2.178 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.867 -0.951 4.542 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.078 -1.013 3.410 1.00 0.00 C ATOM 0 H PHE A 22 -9.960 -3.706 1.433 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.690 -3.289 4.273 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.653 -1.137 2.139 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.805 -0.935 3.873 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.476 -1.584 1.115 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.847 -1.072 5.328 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.043 -1.288 1.291 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.415 -0.771 5.507 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.009 -0.884 3.489 1.00 0.00 H new ATOM 295 N THR A 23 -13.140 -2.868 3.716 1.00 0.00 N ATOM 296 CA THR A 23 -14.565 -2.964 3.425 1.00 0.00 C ATOM 297 C THR A 23 -15.105 -1.646 2.883 1.00 0.00 C ATOM 298 O THR A 23 -15.995 -1.633 2.032 1.00 0.00 O ATOM 299 CB THR A 23 -15.368 -3.358 4.679 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.757 -3.481 4.352 1.00 0.00 O ATOM 301 CG2 THR A 23 -15.191 -2.325 5.782 1.00 0.00 C ATOM 0 H THR A 23 -12.923 -2.594 4.674 1.00 0.00 H new ATOM 0 HA THR A 23 -14.682 -3.740 2.668 1.00 0.00 H new ATOM 0 HB THR A 23 -14.993 -4.317 5.038 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.261 -3.733 5.154 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.767 -2.625 6.657 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.136 -2.255 6.049 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.542 -1.355 5.431 1.00 0.00 H new ATOM 309 N GLN A 24 -14.562 -0.539 3.380 1.00 0.00 N ATOM 310 CA GLN A 24 -14.991 0.785 2.944 1.00 0.00 C ATOM 311 C GLN A 24 -13.861 1.513 2.224 1.00 0.00 C ATOM 312 O GLN A 24 -12.773 0.967 2.041 1.00 0.00 O ATOM 313 CB GLN A 24 -15.466 1.610 4.141 1.00 0.00 C ATOM 314 CG GLN A 24 -16.864 1.248 4.614 1.00 0.00 C ATOM 315 CD GLN A 24 -17.323 2.098 5.783 1.00 0.00 C ATOM 316 OE1 GLN A 24 -16.794 3.184 6.021 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.313 1.607 6.519 1.00 0.00 N ATOM 0 H GLN A 24 -13.824 -0.533 4.085 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.820 0.660 2.247 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.766 1.474 4.966 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.444 2.667 3.875 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.565 1.365 3.787 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.885 0.197 4.903 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.722 0.702 6.285 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.664 2.134 7.318 1.00 0.00 H new ATOM 326 N LYS A 25 -14.127 2.750 1.816 1.00 0.00 N ATOM 327 CA LYS A 25 -13.133 3.555 1.117 1.00 0.00 C ATOM 328 C LYS A 25 -12.254 4.315 2.106 1.00 0.00 C ATOM 329 O LYS A 25 -11.027 4.247 2.040 1.00 0.00 O ATOM 330 CB LYS A 25 -13.820 4.540 0.168 1.00 0.00 C ATOM 331 CG LYS A 25 -14.643 3.866 -0.917 1.00 0.00 C ATOM 332 CD LYS A 25 -16.098 3.723 -0.505 1.00 0.00 C ATOM 333 CE LYS A 25 -16.818 5.064 -0.527 1.00 0.00 C ATOM 334 NZ LYS A 25 -18.203 4.958 0.008 1.00 0.00 N ATOM 0 H LYS A 25 -15.023 3.216 1.958 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.500 2.883 0.538 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.467 5.198 0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.063 5.169 -0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.580 4.447 -1.837 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.227 2.882 -1.133 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.601 3.028 -1.177 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -16.154 3.295 0.496 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -16.255 5.788 0.062 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -16.851 5.442 -1.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -18.660 5.892 -0.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -18.748 4.286 -0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -18.170 4.622 0.992 1.00 0.00 H new ATOM 348 N ALA A 26 -12.891 5.037 3.022 1.00 0.00 N ATOM 349 CA ALA A 26 -12.167 5.806 4.027 1.00 0.00 C ATOM 350 C ALA A 26 -10.955 5.035 4.540 1.00 0.00 C ATOM 351 O ALA A 26 -9.866 5.593 4.682 1.00 0.00 O ATOM 352 CB ALA A 26 -13.090 6.170 5.179 1.00 0.00 C ATOM 0 H ALA A 26 -13.906 5.106 3.089 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.810 6.723 3.559 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.536 6.744 5.922 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.921 6.768 4.805 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.476 5.260 5.638 1.00 0.00 H new ATOM 358 N HIS A 27 -11.151 3.750 4.818 1.00 0.00 N ATOM 359 CA HIS A 27 -10.074 2.903 5.317 1.00 0.00 C ATOM 360 C HIS A 27 -8.899 2.888 4.342 1.00 0.00 C ATOM 361 O HIS A 27 -7.753 3.115 4.732 1.00 0.00 O ATOM 362 CB HIS A 27 -10.580 1.479 5.544 1.00 0.00 C ATOM 363 CG HIS A 27 -11.361 1.316 6.812 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.714 1.048 6.833 1.00 0.00 N ATOM 365 CD2 HIS A 27 -10.972 1.385 8.107 1.00 0.00 C ATOM 366 CE1 HIS A 27 -13.123 0.959 8.086 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.085 1.160 8.879 1.00 0.00 N ATOM 0 H HIS A 27 -12.046 3.273 4.706 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.732 3.315 6.266 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.206 1.186 4.701 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.729 0.798 5.561 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.972 1.581 8.466 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.134 0.756 8.408 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.107 1.150 9.899 1.00 0.00 H new ATOM 375 N LEU A 28 -9.192 2.620 3.075 1.00 0.00 N ATOM 376 CA LEU A 28 -8.160 2.575 2.044 1.00 0.00 C ATOM 377 C LEU A 28 -7.544 3.953 1.830 1.00 0.00 C ATOM 378 O LEU A 28 -6.332 4.128 1.951 1.00 0.00 O ATOM 379 CB LEU A 28 -8.747 2.055 0.730 1.00 0.00 C ATOM 380 CG LEU A 28 -7.782 1.984 -0.453 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.900 0.749 -0.350 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.549 1.985 -1.768 1.00 0.00 C ATOM 0 H LEU A 28 -10.135 2.430 2.736 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.376 1.896 2.378 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.150 1.058 0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.585 2.694 0.452 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.142 2.866 -0.428 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.220 0.716 -1.201 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.323 0.790 0.574 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.524 -0.145 -0.349 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.846 1.934 -2.599 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.214 1.122 -1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.137 2.900 -1.846 1.00 0.00 H new ATOM 394 N ALA A 29 -8.388 4.930 1.512 1.00 0.00 N ATOM 395 CA ALA A 29 -7.927 6.294 1.285 1.00 0.00 C ATOM 396 C ALA A 29 -7.015 6.760 2.415 1.00 0.00 C ATOM 397 O ALA A 29 -5.968 7.360 2.171 1.00 0.00 O ATOM 398 CB ALA A 29 -9.114 7.235 1.139 1.00 0.00 C ATOM 0 H ALA A 29 -9.394 4.802 1.406 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.351 6.308 0.360 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.755 8.250 0.970 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.725 6.921 0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.713 7.209 2.049 1.00 0.00 H new ATOM 404 N GLN A 30 -7.421 6.482 3.649 1.00 0.00 N ATOM 405 CA GLN A 30 -6.640 6.876 4.816 1.00 0.00 C ATOM 406 C GLN A 30 -5.374 6.033 4.933 1.00 0.00 C ATOM 407 O GLN A 30 -4.438 6.397 5.646 1.00 0.00 O ATOM 408 CB GLN A 30 -7.479 6.737 6.088 1.00 0.00 C ATOM 409 CG GLN A 30 -6.765 7.214 7.342 1.00 0.00 C ATOM 410 CD GLN A 30 -5.870 6.150 7.945 1.00 0.00 C ATOM 411 OE1 GLN A 30 -4.668 6.356 8.114 1.00 0.00 O ATOM 412 NE2 GLN A 30 -6.452 5.002 8.274 1.00 0.00 N ATOM 0 H GLN A 30 -8.285 5.986 3.867 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.350 7.919 4.693 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.403 7.303 5.968 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.760 5.692 6.215 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.167 8.093 7.103 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.504 7.523 8.081 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.452 4.874 8.117 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.899 4.249 8.684 1.00 0.00 H new ATOM 421 N HIS A 31 -5.352 4.906 4.229 1.00 0.00 N ATOM 422 CA HIS A 31 -4.200 4.012 4.253 1.00 0.00 C ATOM 423 C HIS A 31 -3.214 4.365 3.144 1.00 0.00 C ATOM 424 O HIS A 31 -2.084 4.772 3.412 1.00 0.00 O ATOM 425 CB HIS A 31 -4.652 2.559 4.106 1.00 0.00 C ATOM 426 CG HIS A 31 -3.594 1.655 3.552 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.408 1.397 4.205 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.550 0.946 2.400 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.679 0.570 3.478 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.349 0.280 2.377 1.00 0.00 N ATOM 0 H HIS A 31 -6.119 4.590 3.635 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.698 4.133 5.213 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.965 2.184 5.081 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.526 2.523 3.455 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.136 1.784 5.109 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.317 0.911 1.640 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.701 0.194 3.739 1.00 0.00 H new ATOM 438 N GLN A 32 -3.650 4.206 1.898 1.00 0.00 N ATOM 439 CA GLN A 32 -2.805 4.507 0.749 1.00 0.00 C ATOM 440 C GLN A 32 -1.907 5.707 1.033 1.00 0.00 C ATOM 441 O GLN A 32 -0.703 5.670 0.778 1.00 0.00 O ATOM 442 CB GLN A 32 -3.665 4.779 -0.486 1.00 0.00 C ATOM 443 CG GLN A 32 -4.291 3.528 -1.080 1.00 0.00 C ATOM 444 CD GLN A 32 -3.277 2.645 -1.781 1.00 0.00 C ATOM 445 OE1 GLN A 32 -2.075 2.742 -1.533 1.00 0.00 O ATOM 446 NE2 GLN A 32 -3.758 1.776 -2.663 1.00 0.00 N ATOM 0 H GLN A 32 -4.583 3.871 1.659 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.172 3.640 0.558 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.456 5.480 -0.220 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.052 5.264 -1.246 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.777 2.958 -0.288 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.068 3.816 -1.788 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.762 1.729 -2.838 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.124 1.155 -3.166 1.00 0.00 H new ATOM 455 N LYS A 33 -2.501 6.772 1.562 1.00 0.00 N ATOM 456 CA LYS A 33 -1.756 7.983 1.882 1.00 0.00 C ATOM 457 C LYS A 33 -0.363 7.644 2.403 1.00 0.00 C ATOM 458 O LYS A 33 0.633 8.222 1.967 1.00 0.00 O ATOM 459 CB LYS A 33 -2.514 8.813 2.921 1.00 0.00 C ATOM 460 CG LYS A 33 -2.335 8.315 4.344 1.00 0.00 C ATOM 461 CD LYS A 33 -3.228 9.069 5.315 1.00 0.00 C ATOM 462 CE LYS A 33 -2.752 10.500 5.515 1.00 0.00 C ATOM 463 NZ LYS A 33 -3.108 11.019 6.865 1.00 0.00 N ATOM 0 H LYS A 33 -3.497 6.820 1.778 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.650 8.567 0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.178 9.848 2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.576 8.808 2.674 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.564 7.250 4.389 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.293 8.430 4.642 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.252 9.074 4.940 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.242 8.552 6.274 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.671 10.545 5.382 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.194 11.140 4.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.767 11.997 6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.141 11.000 6.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.665 10.424 7.594 1.00 0.00 H new ATOM 477 N THR A 34 -0.300 6.703 3.340 1.00 0.00 N ATOM 478 CA THR A 34 0.970 6.287 3.921 1.00 0.00 C ATOM 479 C THR A 34 1.927 5.782 2.847 1.00 0.00 C ATOM 480 O THR A 34 3.112 6.116 2.850 1.00 0.00 O ATOM 481 CB THR A 34 0.771 5.181 4.975 1.00 0.00 C ATOM 482 OG1 THR A 34 0.437 3.946 4.332 1.00 0.00 O ATOM 483 CG2 THR A 34 -0.328 5.561 5.956 1.00 0.00 C ATOM 0 H THR A 34 -1.114 6.215 3.713 1.00 0.00 H new ATOM 0 HA THR A 34 1.399 7.165 4.403 1.00 0.00 H new ATOM 0 HB THR A 34 1.704 5.062 5.526 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.451 4.019 3.925 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.451 4.765 6.691 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.058 6.486 6.465 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.264 5.704 5.416 1.00 0.00 H new ATOM 491 N HIS A 35 1.405 4.977 1.927 1.00 0.00 N ATOM 492 CA HIS A 35 2.214 4.427 0.845 1.00 0.00 C ATOM 493 C HIS A 35 2.719 5.536 -0.073 1.00 0.00 C ATOM 494 O HIS A 35 1.946 6.376 -0.534 1.00 0.00 O ATOM 495 CB HIS A 35 1.403 3.412 0.039 1.00 0.00 C ATOM 496 CG HIS A 35 1.217 2.102 0.740 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.139 1.584 1.625 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.206 1.203 0.685 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.705 0.423 2.082 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.533 0.169 1.527 1.00 0.00 N ATOM 0 H HIS A 35 0.426 4.691 1.909 1.00 0.00 H new ATOM 0 HA HIS A 35 3.075 3.925 1.287 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.425 3.837 -0.185 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.901 3.237 -0.915 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.019 2.028 1.886 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.691 1.284 0.089 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.220 -0.211 2.789 1.00 0.00 H new ATOM 508 N THR A 36 4.023 5.533 -0.335 1.00 0.00 N ATOM 509 CA THR A 36 4.632 6.540 -1.195 1.00 0.00 C ATOM 510 C THR A 36 4.513 6.151 -2.665 1.00 0.00 C ATOM 511 O THR A 36 4.261 6.996 -3.522 1.00 0.00 O ATOM 512 CB THR A 36 6.118 6.750 -0.850 1.00 0.00 C ATOM 513 OG1 THR A 36 6.247 7.197 0.504 1.00 0.00 O ATOM 514 CG2 THR A 36 6.753 7.765 -1.787 1.00 0.00 C ATOM 0 H THR A 36 4.677 4.844 0.036 1.00 0.00 H new ATOM 0 HA THR A 36 4.092 7.471 -1.023 1.00 0.00 H new ATOM 0 HB THR A 36 6.634 5.797 -0.969 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.195 7.327 0.717 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.802 7.897 -1.524 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.679 7.408 -2.814 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.234 8.719 -1.696 1.00 0.00 H new ATOM 522 N GLY A 37 4.697 4.865 -2.948 1.00 0.00 N ATOM 523 CA GLY A 37 4.606 4.387 -4.316 1.00 0.00 C ATOM 524 C GLY A 37 5.959 4.313 -4.995 1.00 0.00 C ATOM 525 O GLY A 37 6.439 3.228 -5.320 1.00 0.00 O ATOM 0 H GLY A 37 4.907 4.146 -2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.145 3.399 -4.323 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.953 5.048 -4.886 1.00 0.00 H new ATOM 529 N GLU A 38 6.574 5.471 -5.212 1.00 0.00 N ATOM 530 CA GLU A 38 7.879 5.533 -5.860 1.00 0.00 C ATOM 531 C GLU A 38 8.996 5.240 -4.863 1.00 0.00 C ATOM 532 O GLU A 38 9.148 5.937 -3.859 1.00 0.00 O ATOM 533 CB GLU A 38 8.094 6.909 -6.494 1.00 0.00 C ATOM 534 CG GLU A 38 9.057 6.894 -7.669 1.00 0.00 C ATOM 535 CD GLU A 38 9.282 8.273 -8.257 1.00 0.00 C ATOM 536 OE1 GLU A 38 10.124 9.019 -7.714 1.00 0.00 O ATOM 537 OE2 GLU A 38 8.616 8.607 -9.259 1.00 0.00 O ATOM 0 H GLU A 38 6.190 6.379 -4.949 1.00 0.00 H new ATOM 0 HA GLU A 38 7.904 4.773 -6.641 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.133 7.300 -6.828 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.471 7.595 -5.735 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.012 6.481 -7.346 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.669 6.232 -8.443 1.00 0.00 H new ATOM 544 N LYS A 39 9.777 4.203 -5.146 1.00 0.00 N ATOM 545 CA LYS A 39 10.882 3.816 -4.276 1.00 0.00 C ATOM 546 C LYS A 39 12.032 4.812 -4.382 1.00 0.00 C ATOM 547 O LYS A 39 12.419 5.235 -5.471 1.00 0.00 O ATOM 548 CB LYS A 39 11.373 2.412 -4.635 1.00 0.00 C ATOM 549 CG LYS A 39 12.044 2.332 -5.995 1.00 0.00 C ATOM 550 CD LYS A 39 12.533 0.924 -6.293 1.00 0.00 C ATOM 551 CE LYS A 39 13.801 0.599 -5.520 1.00 0.00 C ATOM 552 NZ LYS A 39 15.012 1.165 -6.176 1.00 0.00 N ATOM 0 H LYS A 39 9.665 3.615 -5.972 1.00 0.00 H new ATOM 0 HA LYS A 39 10.520 3.815 -3.248 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.075 2.076 -3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.528 1.724 -4.615 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.342 2.645 -6.767 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.885 3.025 -6.028 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.755 0.205 -6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.721 0.822 -7.362 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.719 0.993 -4.507 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.907 -0.482 -5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.855 0.921 -5.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.105 0.770 -7.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.923 2.200 -6.235 1.00 0.00 H new ATOM 566 N PRO A 40 12.594 5.193 -3.226 1.00 0.00 N ATOM 567 CA PRO A 40 13.710 6.142 -3.163 1.00 0.00 C ATOM 568 C PRO A 40 15.005 5.550 -3.710 1.00 0.00 C ATOM 569 O PRO A 40 15.124 4.336 -3.872 1.00 0.00 O ATOM 570 CB PRO A 40 13.846 6.432 -1.666 1.00 0.00 C ATOM 571 CG PRO A 40 13.284 5.227 -0.994 1.00 0.00 C ATOM 572 CD PRO A 40 12.184 4.729 -1.890 1.00 0.00 C ATOM 0 HA PRO A 40 13.525 7.030 -3.768 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.887 6.591 -1.387 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.299 7.333 -1.386 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.050 4.464 -0.856 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.899 5.475 -0.005 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.095 3.643 -1.852 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.216 5.138 -1.602 1.00 0.00 H new ATOM 580 N SER A 41 15.973 6.416 -3.993 1.00 0.00 N ATOM 581 CA SER A 41 17.258 5.980 -4.525 1.00 0.00 C ATOM 582 C SER A 41 18.377 6.232 -3.519 1.00 0.00 C ATOM 583 O SER A 41 19.040 7.268 -3.559 1.00 0.00 O ATOM 584 CB SER A 41 17.564 6.704 -5.838 1.00 0.00 C ATOM 585 OG SER A 41 16.893 6.092 -6.926 1.00 0.00 O ATOM 0 H SER A 41 15.891 7.424 -3.862 1.00 0.00 H new ATOM 0 HA SER A 41 17.199 4.908 -4.715 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.261 7.748 -5.760 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.639 6.697 -6.019 1.00 0.00 H new ATOM 0 HG SER A 41 17.103 6.574 -7.753 1.00 0.00 H new ATOM 591 N GLY A 42 18.581 5.277 -2.617 1.00 0.00 N ATOM 592 CA GLY A 42 19.619 5.414 -1.613 1.00 0.00 C ATOM 593 C GLY A 42 19.642 6.794 -0.987 1.00 0.00 C ATOM 594 O GLY A 42 20.407 7.670 -1.392 1.00 0.00 O ATOM 0 H GLY A 42 18.045 4.411 -2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.467 4.667 -0.834 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.588 5.208 -2.067 1.00 0.00 H new ATOM 598 N PRO A 43 18.785 7.004 0.023 1.00 0.00 N ATOM 599 CA PRO A 43 18.690 8.287 0.727 1.00 0.00 C ATOM 600 C PRO A 43 19.921 8.572 1.581 1.00 0.00 C ATOM 601 O PRO A 43 20.175 9.716 1.958 1.00 0.00 O ATOM 602 CB PRO A 43 17.453 8.115 1.612 1.00 0.00 C ATOM 603 CG PRO A 43 17.338 6.645 1.821 1.00 0.00 C ATOM 604 CD PRO A 43 17.844 6.006 0.557 1.00 0.00 C ATOM 0 HA PRO A 43 18.623 9.127 0.036 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.568 8.642 2.559 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.562 8.517 1.130 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.926 6.326 2.682 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.305 6.358 2.017 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.338 5.055 0.757 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.033 5.803 -0.143 1.00 0.00 H new ATOM 612 N SER A 44 20.682 7.525 1.883 1.00 0.00 N ATOM 613 CA SER A 44 21.885 7.663 2.696 1.00 0.00 C ATOM 614 C SER A 44 23.139 7.493 1.843 1.00 0.00 C ATOM 615 O SER A 44 24.067 8.297 1.919 1.00 0.00 O ATOM 616 CB SER A 44 21.881 6.635 3.828 1.00 0.00 C ATOM 617 OG SER A 44 21.030 7.043 4.885 1.00 0.00 O ATOM 0 H SER A 44 20.487 6.572 1.577 1.00 0.00 H new ATOM 0 HA SER A 44 21.892 8.665 3.125 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.552 5.669 3.445 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.895 6.500 4.205 1.00 0.00 H new ATOM 0 HG SER A 44 21.044 6.368 5.595 1.00 0.00 H new ATOM 623 N SER A 45 23.157 6.440 1.033 1.00 0.00 N ATOM 624 CA SER A 45 24.298 6.160 0.169 1.00 0.00 C ATOM 625 C SER A 45 24.326 7.116 -1.020 1.00 0.00 C ATOM 626 O SER A 45 25.309 7.822 -1.241 1.00 0.00 O ATOM 627 CB SER A 45 24.248 4.714 -0.326 1.00 0.00 C ATOM 628 OG SER A 45 25.486 4.327 -0.897 1.00 0.00 O ATOM 0 H SER A 45 22.395 5.767 0.957 1.00 0.00 H new ATOM 0 HA SER A 45 25.208 6.305 0.752 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.003 4.051 0.504 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.454 4.607 -1.065 1.00 0.00 H new ATOM 0 HG SER A 45 25.428 3.398 -1.204 1.00 0.00 H new ATOM 634 N GLY A 46 23.238 7.132 -1.784 1.00 0.00 N ATOM 635 CA GLY A 46 23.156 8.003 -2.942 1.00 0.00 C ATOM 636 C GLY A 46 22.752 7.260 -4.200 1.00 0.00 C ATOM 637 O GLY A 46 23.400 6.274 -4.548 1.00 0.00 O ATOM 0 H GLY A 46 22.411 6.557 -1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.435 8.797 -2.745 1.00 0.00 H new ATOM 0 HA3 GLY A 46 24.122 8.482 -3.101 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.038 -0.988 1.447 1.00 0.00 ZN