USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 281 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0836 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0681 USER MOD Single : A 5 SER OG : rot 6:sc= 0.49! USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.88 K(o=-1.9,f=-0.04) USER MOD Single : A 17 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 22 LYS NZ :NH3+ -135:sc= -0.328 (180deg=-2.08!) USER MOD Single : A 23 HIS : no HD1:sc= -4.13 K(o=-4.1,f=-4.6!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.135 K(o=-0.13,f=-2.3) USER MOD Single : A 33 THR OG1 : rot -52:sc= 1.1 USER MOD Single : A 34 ASN : amide:sc= -1.53 K(o=-1.5,f=-2.3!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.956 -26.046 6.363 1.00 0.00 N ATOM 2 CA GLY A 1 -17.974 -25.252 5.702 1.00 0.00 C ATOM 3 C GLY A 1 -17.446 -24.536 4.475 1.00 0.00 C ATOM 4 O GLY A 1 -16.360 -24.849 3.985 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.300 -27.020 6.484 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.092 -26.053 5.785 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.746 -25.635 7.295 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.803 -25.898 5.413 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.371 -24.519 6.404 1.00 0.00 H new ATOM 8 N SER A 2 -18.215 -23.574 3.976 1.00 0.00 N ATOM 9 CA SER A 2 -17.821 -22.816 2.794 1.00 0.00 C ATOM 10 C SER A 2 -16.566 -21.992 3.072 1.00 0.00 C ATOM 11 O SER A 2 -16.490 -21.274 4.068 1.00 0.00 O ATOM 12 CB SER A 2 -18.959 -21.897 2.349 1.00 0.00 C ATOM 13 OG SER A 2 -19.934 -22.613 1.611 1.00 0.00 O ATOM 0 H SER A 2 -19.115 -23.301 4.372 1.00 0.00 H new ATOM 0 HA SER A 2 -17.602 -23.524 1.995 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.423 -21.439 3.222 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.559 -21.087 1.739 1.00 0.00 H new ATOM 0 HG SER A 2 -20.652 -22.003 1.340 1.00 0.00 H new ATOM 19 N SER A 3 -15.585 -22.103 2.182 1.00 0.00 N ATOM 20 CA SER A 3 -14.332 -21.373 2.331 1.00 0.00 C ATOM 21 C SER A 3 -13.901 -20.755 1.004 1.00 0.00 C ATOM 22 O SER A 3 -14.544 -20.957 -0.025 1.00 0.00 O ATOM 23 CB SER A 3 -13.235 -22.301 2.855 1.00 0.00 C ATOM 24 OG SER A 3 -12.103 -21.564 3.283 1.00 0.00 O ATOM 0 H SER A 3 -15.634 -22.691 1.350 1.00 0.00 H new ATOM 0 HA SER A 3 -14.492 -20.570 3.050 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.621 -22.894 3.684 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.942 -23.001 2.072 1.00 0.00 H new ATOM 0 HG SER A 3 -11.417 -22.181 3.615 1.00 0.00 H new ATOM 30 N GLY A 4 -12.807 -20.001 1.037 1.00 0.00 N ATOM 31 CA GLY A 4 -12.308 -19.365 -0.168 1.00 0.00 C ATOM 32 C GLY A 4 -12.228 -17.857 -0.038 1.00 0.00 C ATOM 33 O GLY A 4 -11.828 -17.338 1.004 1.00 0.00 O ATOM 0 H GLY A 4 -12.257 -19.819 1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.319 -19.759 -0.400 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.957 -19.620 -1.005 1.00 0.00 H new ATOM 37 N SER A 5 -12.607 -17.152 -1.099 1.00 0.00 N ATOM 38 CA SER A 5 -12.571 -15.694 -1.100 1.00 0.00 C ATOM 39 C SER A 5 -13.952 -15.117 -0.805 1.00 0.00 C ATOM 40 O SER A 5 -14.931 -15.447 -1.474 1.00 0.00 O ATOM 41 CB SER A 5 -12.067 -15.177 -2.449 1.00 0.00 C ATOM 42 OG SER A 5 -13.087 -15.236 -3.431 1.00 0.00 O ATOM 0 H SER A 5 -12.942 -17.566 -1.969 1.00 0.00 H new ATOM 0 HA SER A 5 -11.886 -15.371 -0.316 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.720 -14.149 -2.342 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.211 -15.770 -2.773 1.00 0.00 H new ATOM 0 HG SER A 5 -13.929 -15.513 -3.012 1.00 0.00 H new ATOM 48 N SER A 6 -14.021 -14.251 0.202 1.00 0.00 N ATOM 49 CA SER A 6 -15.282 -13.629 0.589 1.00 0.00 C ATOM 50 C SER A 6 -15.205 -12.112 0.451 1.00 0.00 C ATOM 51 O SER A 6 -14.665 -11.425 1.317 1.00 0.00 O ATOM 52 CB SER A 6 -15.638 -14.004 2.029 1.00 0.00 C ATOM 53 OG SER A 6 -16.359 -15.223 2.076 1.00 0.00 O ATOM 0 H SER A 6 -13.219 -13.965 0.764 1.00 0.00 H new ATOM 0 HA SER A 6 -16.061 -13.998 -0.079 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.727 -14.094 2.620 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.233 -13.209 2.479 1.00 0.00 H new ATOM 0 HG SER A 6 -16.573 -15.441 3.007 1.00 0.00 H new ATOM 59 N GLY A 7 -15.749 -11.596 -0.647 1.00 0.00 N ATOM 60 CA GLY A 7 -15.732 -10.163 -0.880 1.00 0.00 C ATOM 61 C GLY A 7 -14.450 -9.700 -1.542 1.00 0.00 C ATOM 62 O GLY A 7 -13.453 -10.423 -1.559 1.00 0.00 O ATOM 0 H GLY A 7 -16.201 -12.144 -1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.581 -9.890 -1.507 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.856 -9.642 0.069 1.00 0.00 H new ATOM 66 N LYS A 8 -14.474 -8.490 -2.092 1.00 0.00 N ATOM 67 CA LYS A 8 -13.305 -7.929 -2.759 1.00 0.00 C ATOM 68 C LYS A 8 -12.261 -7.479 -1.742 1.00 0.00 C ATOM 69 O LYS A 8 -12.585 -6.805 -0.764 1.00 0.00 O ATOM 70 CB LYS A 8 -13.714 -6.748 -3.643 1.00 0.00 C ATOM 71 CG LYS A 8 -12.744 -6.474 -4.779 1.00 0.00 C ATOM 72 CD LYS A 8 -11.623 -5.545 -4.343 1.00 0.00 C ATOM 73 CE LYS A 8 -10.913 -4.929 -5.539 1.00 0.00 C ATOM 74 NZ LYS A 8 -9.836 -5.815 -6.061 1.00 0.00 N ATOM 0 H LYS A 8 -15.291 -7.879 -2.089 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.866 -8.707 -3.383 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.703 -6.942 -4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.798 -5.854 -3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.322 -7.414 -5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.280 -6.030 -5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.029 -4.754 -3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.905 -6.098 -3.738 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.637 -4.733 -6.330 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.486 -3.968 -5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.376 -5.360 -6.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.131 -5.982 -5.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.247 -6.723 -6.358 1.00 0.00 H new ATOM 88 N ILE A 9 -11.009 -7.855 -1.981 1.00 0.00 N ATOM 89 CA ILE A 9 -9.918 -7.487 -1.087 1.00 0.00 C ATOM 90 C ILE A 9 -8.812 -6.757 -1.840 1.00 0.00 C ATOM 91 O ILE A 9 -8.495 -7.096 -2.981 1.00 0.00 O ATOM 92 CB ILE A 9 -9.320 -8.724 -0.390 1.00 0.00 C ATOM 93 CG1 ILE A 9 -8.903 -9.768 -1.428 1.00 0.00 C ATOM 94 CG2 ILE A 9 -10.321 -9.315 0.592 1.00 0.00 C ATOM 95 CD1 ILE A 9 -7.731 -10.619 -0.991 1.00 0.00 C ATOM 0 H ILE A 9 -10.725 -8.414 -2.786 1.00 0.00 H new ATOM 0 HA ILE A 9 -10.339 -6.823 -0.332 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.434 -8.417 0.166 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.753 -10.416 -1.641 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.647 -9.261 -2.359 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.884 -10.188 1.076 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.574 -8.570 1.347 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.224 -9.611 0.058 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.490 -11.337 -1.775 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.867 -9.981 -0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.990 -11.154 -0.077 1.00 0.00 H new ATOM 107 N PHE A 10 -8.226 -5.754 -1.195 1.00 0.00 N ATOM 108 CA PHE A 10 -7.153 -4.976 -1.803 1.00 0.00 C ATOM 109 C PHE A 10 -5.789 -5.452 -1.312 1.00 0.00 C ATOM 110 O PHE A 10 -5.454 -5.307 -0.136 1.00 0.00 O ATOM 111 CB PHE A 10 -7.331 -3.489 -1.487 1.00 0.00 C ATOM 112 CG PHE A 10 -8.259 -2.782 -2.433 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.628 -2.791 -2.218 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.762 -2.107 -3.536 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.484 -2.142 -3.087 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.614 -1.455 -4.409 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.976 -1.472 -4.183 1.00 0.00 C ATOM 0 H PHE A 10 -8.476 -5.461 -0.251 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.201 -5.120 -2.882 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.712 -3.385 -0.471 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.357 -3.001 -1.514 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -10.030 -3.311 -1.361 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.697 -2.090 -3.716 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.549 -2.159 -2.910 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.215 -0.933 -5.266 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.643 -0.962 -4.862 1.00 0.00 H new ATOM 127 N THR A 11 -5.006 -6.023 -2.222 1.00 0.00 N ATOM 128 CA THR A 11 -3.680 -6.523 -1.883 1.00 0.00 C ATOM 129 C THR A 11 -2.631 -5.424 -2.002 1.00 0.00 C ATOM 130 O THR A 11 -2.785 -4.486 -2.785 1.00 0.00 O ATOM 131 CB THR A 11 -3.276 -7.702 -2.789 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.390 -8.583 -2.972 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.109 -8.471 -2.187 1.00 0.00 C ATOM 0 H THR A 11 -5.268 -6.151 -3.200 1.00 0.00 H new ATOM 0 HA THR A 11 -3.727 -6.867 -0.850 1.00 0.00 H new ATOM 0 HB THR A 11 -2.968 -7.301 -3.755 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.126 -9.329 -3.550 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.841 -9.299 -2.844 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.253 -7.805 -2.075 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.395 -8.861 -1.210 1.00 0.00 H new ATOM 141 N CYS A 12 -1.562 -5.545 -1.221 1.00 0.00 N ATOM 142 CA CYS A 12 -0.486 -4.561 -1.238 1.00 0.00 C ATOM 143 C CYS A 12 0.741 -5.110 -1.961 1.00 0.00 C ATOM 144 O CYS A 12 1.301 -6.132 -1.564 1.00 0.00 O ATOM 145 CB CYS A 12 -0.113 -4.158 0.189 1.00 0.00 C ATOM 146 SG CYS A 12 1.041 -2.752 0.287 1.00 0.00 S ATOM 0 H CYS A 12 -1.418 -6.315 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.840 -3.681 -1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.023 -3.906 0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.333 -5.016 0.693 1.00 0.00 H new ATOM 151 N GLU A 13 1.152 -4.424 -3.022 1.00 0.00 N ATOM 152 CA GLU A 13 2.312 -4.843 -3.799 1.00 0.00 C ATOM 153 C GLU A 13 3.604 -4.324 -3.173 1.00 0.00 C ATOM 154 O GLU A 13 4.581 -4.055 -3.871 1.00 0.00 O ATOM 155 CB GLU A 13 2.196 -4.344 -5.241 1.00 0.00 C ATOM 156 CG GLU A 13 2.360 -2.840 -5.379 1.00 0.00 C ATOM 157 CD GLU A 13 1.760 -2.303 -6.664 1.00 0.00 C ATOM 158 OE1 GLU A 13 0.546 -2.500 -6.880 1.00 0.00 O ATOM 159 OE2 GLU A 13 2.505 -1.685 -7.454 1.00 0.00 O ATOM 0 H GLU A 13 0.699 -3.576 -3.363 1.00 0.00 H new ATOM 0 HA GLU A 13 2.341 -5.933 -3.800 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.951 -4.841 -5.850 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.224 -4.633 -5.640 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.888 -2.347 -4.529 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.420 -2.589 -5.345 1.00 0.00 H new ATOM 166 N TYR A 14 3.599 -4.186 -1.852 1.00 0.00 N ATOM 167 CA TYR A 14 4.768 -3.696 -1.130 1.00 0.00 C ATOM 168 C TYR A 14 5.177 -4.672 -0.031 1.00 0.00 C ATOM 169 O TYR A 14 6.364 -4.923 0.183 1.00 0.00 O ATOM 170 CB TYR A 14 4.481 -2.320 -0.526 1.00 0.00 C ATOM 171 CG TYR A 14 4.220 -1.248 -1.560 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.052 -1.249 -2.311 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.142 -0.233 -1.784 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.809 -0.271 -3.257 1.00 0.00 C ATOM 175 CE2 TYR A 14 4.908 0.750 -2.726 1.00 0.00 C ATOM 176 CZ TYR A 14 3.740 0.726 -3.460 1.00 0.00 C ATOM 177 OH TYR A 14 3.502 1.702 -4.400 1.00 0.00 O ATOM 0 H TYR A 14 2.799 -4.406 -1.259 1.00 0.00 H new ATOM 0 HA TYR A 14 5.592 -3.609 -1.839 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.617 -2.395 0.134 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.328 -2.019 0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.321 -2.028 -2.153 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.058 -0.212 -1.212 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.896 -0.287 -3.834 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.635 1.532 -2.887 1.00 0.00 H new ATOM 0 HH TYR A 14 4.255 2.329 -4.418 1.00 0.00 H new ATOM 187 N CYS A 15 4.186 -5.219 0.664 1.00 0.00 N ATOM 188 CA CYS A 15 4.440 -6.167 1.742 1.00 0.00 C ATOM 189 C CYS A 15 3.526 -7.384 1.623 1.00 0.00 C ATOM 190 O CYS A 15 3.436 -8.197 2.541 1.00 0.00 O ATOM 191 CB CYS A 15 4.236 -5.494 3.101 1.00 0.00 C ATOM 192 SG CYS A 15 2.583 -4.764 3.328 1.00 0.00 S ATOM 0 H CYS A 15 3.199 -5.022 0.500 1.00 0.00 H new ATOM 0 HA CYS A 15 5.474 -6.501 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.408 -6.228 3.888 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.986 -4.713 3.224 1.00 0.00 H new ATOM 197 N ASN A 16 2.850 -7.500 0.484 1.00 0.00 N ATOM 198 CA ASN A 16 1.943 -8.616 0.244 1.00 0.00 C ATOM 199 C ASN A 16 0.858 -8.675 1.315 1.00 0.00 C ATOM 200 O ASN A 16 0.413 -9.754 1.706 1.00 0.00 O ATOM 201 CB ASN A 16 2.719 -9.935 0.217 1.00 0.00 C ATOM 202 CG ASN A 16 3.906 -9.887 -0.726 1.00 0.00 C ATOM 203 OD1 ASN A 16 3.847 -10.404 -1.842 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.991 -9.266 -0.280 1.00 0.00 N ATOM 0 H ASN A 16 2.913 -6.835 -0.287 1.00 0.00 H new ATOM 0 HA ASN A 16 1.466 -8.462 -0.724 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.067 -10.170 1.223 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.050 -10.741 -0.085 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.821 -9.203 -0.869 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.995 -8.852 0.652 1.00 0.00 H new ATOM 211 N LYS A 17 0.434 -7.506 1.784 1.00 0.00 N ATOM 212 CA LYS A 17 -0.601 -7.422 2.808 1.00 0.00 C ATOM 213 C LYS A 17 -1.955 -7.093 2.187 1.00 0.00 C ATOM 214 O LYS A 17 -2.063 -6.199 1.348 1.00 0.00 O ATOM 215 CB LYS A 17 -0.233 -6.362 3.848 1.00 0.00 C ATOM 216 CG LYS A 17 -1.073 -6.433 5.112 1.00 0.00 C ATOM 217 CD LYS A 17 -0.757 -5.285 6.056 1.00 0.00 C ATOM 218 CE LYS A 17 -1.545 -5.397 7.353 1.00 0.00 C ATOM 219 NZ LYS A 17 -0.825 -6.212 8.370 1.00 0.00 N ATOM 0 H LYS A 17 0.791 -6.603 1.471 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.673 -8.393 3.298 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.818 -6.475 4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.345 -5.374 3.402 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.131 -6.409 4.849 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.892 -7.382 5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.310 -5.277 6.277 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.988 -4.338 5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.731 -4.400 7.752 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.517 -5.846 7.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.394 -6.265 9.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.669 -7.171 7.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.092 -5.770 8.583 1.00 0.00 H new ATOM 233 N VAL A 18 -2.986 -7.819 2.607 1.00 0.00 N ATOM 234 CA VAL A 18 -4.333 -7.602 2.093 1.00 0.00 C ATOM 235 C VAL A 18 -5.156 -6.750 3.053 1.00 0.00 C ATOM 236 O VAL A 18 -4.797 -6.587 4.220 1.00 0.00 O ATOM 237 CB VAL A 18 -5.064 -8.937 1.853 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.819 -9.432 0.436 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.624 -9.976 2.874 1.00 0.00 C ATOM 0 H VAL A 18 -2.914 -8.562 3.302 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.229 -7.077 1.143 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.135 -8.773 1.975 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.343 -10.376 0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.188 -8.694 -0.276 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.750 -9.582 0.283 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.150 -10.913 2.690 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.550 -10.140 2.787 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.856 -9.621 3.878 1.00 0.00 H new ATOM 249 N PHE A 19 -6.262 -6.209 2.555 1.00 0.00 N ATOM 250 CA PHE A 19 -7.137 -5.372 3.368 1.00 0.00 C ATOM 251 C PHE A 19 -8.601 -5.592 2.995 1.00 0.00 C ATOM 252 O PHE A 19 -8.911 -6.336 2.065 1.00 0.00 O ATOM 253 CB PHE A 19 -6.772 -3.896 3.196 1.00 0.00 C ATOM 254 CG PHE A 19 -5.330 -3.598 3.494 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.325 -4.074 2.667 1.00 0.00 C ATOM 256 CD2 PHE A 19 -4.980 -2.840 4.600 1.00 0.00 C ATOM 257 CE1 PHE A 19 -2.998 -3.800 2.939 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.654 -2.564 4.877 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.662 -3.044 4.045 1.00 0.00 C ATOM 0 H PHE A 19 -6.574 -6.335 1.592 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.999 -5.654 4.412 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.994 -3.592 2.173 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.402 -3.295 3.852 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.582 -4.665 1.801 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.752 -2.461 5.253 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.224 -4.177 2.287 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.394 -1.974 5.743 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.625 -2.829 4.259 1.00 0.00 H new ATOM 269 N LYS A 20 -9.496 -4.940 3.729 1.00 0.00 N ATOM 270 CA LYS A 20 -10.927 -5.062 3.477 1.00 0.00 C ATOM 271 C LYS A 20 -11.438 -3.879 2.660 1.00 0.00 C ATOM 272 O LYS A 20 -12.214 -4.051 1.719 1.00 0.00 O ATOM 273 CB LYS A 20 -11.693 -5.151 4.799 1.00 0.00 C ATOM 274 CG LYS A 20 -11.267 -6.320 5.671 1.00 0.00 C ATOM 275 CD LYS A 20 -12.417 -6.823 6.528 1.00 0.00 C ATOM 276 CE LYS A 20 -11.953 -7.886 7.513 1.00 0.00 C ATOM 277 NZ LYS A 20 -13.097 -8.515 8.229 1.00 0.00 N ATOM 0 H LYS A 20 -9.256 -4.321 4.504 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.093 -5.975 2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.552 -4.224 5.354 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.759 -5.236 4.587 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.900 -7.130 5.041 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.440 -6.015 6.312 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.859 -5.989 7.073 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.197 -7.234 5.887 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.391 -8.654 6.981 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.273 -7.438 8.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.740 -9.233 8.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.619 -7.787 8.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.733 -8.965 7.540 1.00 0.00 H new ATOM 291 N PHE A 21 -10.998 -2.680 3.025 1.00 0.00 N ATOM 292 CA PHE A 21 -11.411 -1.469 2.325 1.00 0.00 C ATOM 293 C PHE A 21 -10.259 -0.895 1.505 1.00 0.00 C ATOM 294 O PHE A 21 -9.090 -1.051 1.860 1.00 0.00 O ATOM 295 CB PHE A 21 -11.912 -0.423 3.323 1.00 0.00 C ATOM 296 CG PHE A 21 -13.095 -0.881 4.128 1.00 0.00 C ATOM 297 CD1 PHE A 21 -12.924 -1.708 5.226 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.377 -0.483 3.786 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.010 -2.131 5.968 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.467 -0.902 4.525 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.284 -1.728 5.617 1.00 0.00 C ATOM 0 H PHE A 21 -10.356 -2.520 3.801 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.222 -1.731 1.646 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.100 -0.162 4.002 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.180 0.485 2.782 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -11.930 -2.026 5.505 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.526 0.162 2.933 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -13.863 -2.776 6.822 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.461 -0.584 4.249 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.135 -2.058 6.195 1.00 0.00 H new ATOM 311 N LYS A 22 -10.597 -0.231 0.405 1.00 0.00 N ATOM 312 CA LYS A 22 -9.593 0.367 -0.467 1.00 0.00 C ATOM 313 C LYS A 22 -8.732 1.366 0.300 1.00 0.00 C ATOM 314 O LYS A 22 -7.511 1.222 0.370 1.00 0.00 O ATOM 315 CB LYS A 22 -10.267 1.063 -1.652 1.00 0.00 C ATOM 316 CG LYS A 22 -9.308 1.875 -2.506 1.00 0.00 C ATOM 317 CD LYS A 22 -9.981 2.382 -3.771 1.00 0.00 C ATOM 318 CE LYS A 22 -10.883 3.572 -3.484 1.00 0.00 C ATOM 319 NZ LYS A 22 -12.233 3.147 -3.021 1.00 0.00 N ATOM 0 H LYS A 22 -11.559 -0.093 0.096 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.950 -0.430 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.750 0.312 -2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.053 1.720 -1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.932 2.720 -1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.447 1.262 -2.772 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.222 2.667 -4.499 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.567 1.580 -4.219 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.421 4.203 -2.725 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.982 4.178 -4.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.960 3.702 -3.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.369 2.137 -3.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.314 3.305 -1.996 1.00 0.00 H new ATOM 333 N HIS A 23 -9.376 2.377 0.875 1.00 0.00 N ATOM 334 CA HIS A 23 -8.668 3.398 1.639 1.00 0.00 C ATOM 335 C HIS A 23 -7.708 2.760 2.639 1.00 0.00 C ATOM 336 O HIS A 23 -6.592 3.241 2.837 1.00 0.00 O ATOM 337 CB HIS A 23 -9.663 4.298 2.371 1.00 0.00 C ATOM 338 CG HIS A 23 -10.779 3.546 3.028 1.00 0.00 C ATOM 339 ND1 HIS A 23 -12.076 3.563 2.560 1.00 0.00 N ATOM 340 CD2 HIS A 23 -10.787 2.751 4.124 1.00 0.00 C ATOM 341 CE1 HIS A 23 -12.833 2.812 3.340 1.00 0.00 C ATOM 342 NE2 HIS A 23 -12.075 2.307 4.296 1.00 0.00 N ATOM 0 H HIS A 23 -10.386 2.511 0.826 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.088 4.003 0.942 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.130 4.875 3.127 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.084 5.012 1.663 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -9.938 2.511 4.747 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.892 2.640 3.217 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.394 1.688 5.041 1.00 0.00 H new ATOM 350 N SER A 24 -8.151 1.676 3.268 1.00 0.00 N ATOM 351 CA SER A 24 -7.333 0.975 4.251 1.00 0.00 C ATOM 352 C SER A 24 -5.918 0.756 3.724 1.00 0.00 C ATOM 353 O SER A 24 -4.936 1.002 4.426 1.00 0.00 O ATOM 354 CB SER A 24 -7.970 -0.369 4.610 1.00 0.00 C ATOM 355 OG SER A 24 -7.659 -0.740 5.942 1.00 0.00 O ATOM 0 H SER A 24 -9.071 1.264 3.114 1.00 0.00 H new ATOM 0 HA SER A 24 -7.276 1.593 5.147 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.052 -0.306 4.489 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.617 -1.138 3.923 1.00 0.00 H new ATOM 0 HG SER A 24 -8.079 -1.601 6.148 1.00 0.00 H new ATOM 361 N LEU A 25 -5.821 0.293 2.483 1.00 0.00 N ATOM 362 CA LEU A 25 -4.527 0.040 1.859 1.00 0.00 C ATOM 363 C LEU A 25 -3.818 1.349 1.525 1.00 0.00 C ATOM 364 O LEU A 25 -2.697 1.590 1.971 1.00 0.00 O ATOM 365 CB LEU A 25 -4.704 -0.796 0.591 1.00 0.00 C ATOM 366 CG LEU A 25 -3.526 -0.795 -0.384 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.312 -1.462 0.246 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.906 -1.493 -1.681 1.00 0.00 C ATOM 0 H LEU A 25 -6.623 0.085 1.889 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.912 -0.514 2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.906 -1.826 0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.587 -0.436 0.063 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.270 0.239 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.483 -1.452 -0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.026 -0.920 1.147 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.556 -2.492 0.505 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.055 -1.483 -2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.189 -2.524 -1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.746 -0.973 -2.141 1.00 0.00 H new ATOM 380 N GLN A 26 -4.482 2.191 0.739 1.00 0.00 N ATOM 381 CA GLN A 26 -3.916 3.476 0.347 1.00 0.00 C ATOM 382 C GLN A 26 -3.271 4.174 1.540 1.00 0.00 C ATOM 383 O GLN A 26 -2.156 4.684 1.445 1.00 0.00 O ATOM 384 CB GLN A 26 -4.998 4.371 -0.259 1.00 0.00 C ATOM 385 CG GLN A 26 -5.344 4.019 -1.697 1.00 0.00 C ATOM 386 CD GLN A 26 -4.315 4.529 -2.686 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.217 3.983 -2.795 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.666 5.583 -3.415 1.00 0.00 N ATOM 0 H GLN A 26 -5.411 2.006 0.362 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.146 3.291 -0.402 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.899 4.301 0.350 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.665 5.408 -0.218 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.428 2.936 -1.792 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.319 4.438 -1.945 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.587 6.004 -3.292 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.015 5.971 -4.098 1.00 0.00 H new ATOM 397 N ALA A 27 -3.982 4.193 2.663 1.00 0.00 N ATOM 398 CA ALA A 27 -3.479 4.827 3.875 1.00 0.00 C ATOM 399 C ALA A 27 -2.242 4.106 4.399 1.00 0.00 C ATOM 400 O ALA A 27 -1.300 4.737 4.880 1.00 0.00 O ATOM 401 CB ALA A 27 -4.564 4.861 4.942 1.00 0.00 C ATOM 0 H ALA A 27 -4.908 3.776 2.758 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.194 5.850 3.629 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.175 5.337 5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.419 5.427 4.573 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.876 3.843 5.176 1.00 0.00 H new ATOM 407 N HIS A 28 -2.250 2.780 4.303 1.00 0.00 N ATOM 408 CA HIS A 28 -1.127 1.973 4.767 1.00 0.00 C ATOM 409 C HIS A 28 0.147 2.324 4.005 1.00 0.00 C ATOM 410 O HIS A 28 1.198 2.553 4.604 1.00 0.00 O ATOM 411 CB HIS A 28 -1.439 0.485 4.604 1.00 0.00 C ATOM 412 CG HIS A 28 -0.219 -0.372 4.468 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.558 -0.751 5.543 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.358 -0.925 3.376 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.560 -1.499 5.117 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.461 -1.620 3.805 1.00 0.00 N ATOM 0 H HIS A 28 -3.021 2.242 3.908 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.968 2.190 5.823 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.016 0.147 5.465 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.068 0.349 3.725 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.386 -0.494 6.515 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.014 -0.836 2.356 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.329 -1.937 5.736 1.00 0.00 H new ATOM 424 N LEU A 29 0.046 2.365 2.681 1.00 0.00 N ATOM 425 CA LEU A 29 1.190 2.688 1.836 1.00 0.00 C ATOM 426 C LEU A 29 2.005 3.829 2.436 1.00 0.00 C ATOM 427 O LEU A 29 3.198 3.964 2.161 1.00 0.00 O ATOM 428 CB LEU A 29 0.720 3.065 0.430 1.00 0.00 C ATOM 429 CG LEU A 29 -0.318 2.138 -0.202 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.690 2.624 -1.595 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.204 0.710 -0.256 1.00 0.00 C ATOM 0 H LEU A 29 -0.817 2.179 2.169 1.00 0.00 H new ATOM 0 HA LEU A 29 1.826 1.805 1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.305 4.072 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.591 3.102 -0.225 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.215 2.153 0.418 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.430 1.952 -2.029 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.107 3.629 -1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.200 2.640 -2.225 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.548 0.064 -0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.116 0.678 -0.852 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.419 0.363 0.755 1.00 0.00 H new ATOM 443 N ARG A 30 1.354 4.646 3.257 1.00 0.00 N ATOM 444 CA ARG A 30 2.019 5.775 3.897 1.00 0.00 C ATOM 445 C ARG A 30 3.298 5.327 4.598 1.00 0.00 C ATOM 446 O ARG A 30 4.331 5.991 4.509 1.00 0.00 O ATOM 447 CB ARG A 30 1.081 6.443 4.903 1.00 0.00 C ATOM 448 CG ARG A 30 0.006 7.303 4.257 1.00 0.00 C ATOM 449 CD ARG A 30 -0.524 8.351 5.222 1.00 0.00 C ATOM 450 NE ARG A 30 0.363 9.507 5.316 1.00 0.00 N ATOM 451 CZ ARG A 30 0.395 10.327 6.360 1.00 0.00 C ATOM 452 NH1 ARG A 30 -0.407 10.118 7.395 1.00 0.00 N ATOM 453 NH2 ARG A 30 1.230 11.358 6.371 1.00 0.00 N ATOM 0 H ARG A 30 0.367 4.548 3.495 1.00 0.00 H new ATOM 0 HA ARG A 30 2.283 6.495 3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.603 5.673 5.508 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.670 7.061 5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.414 7.794 3.373 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.814 6.669 3.920 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.512 8.677 4.896 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.645 7.906 6.210 1.00 0.00 H new ATOM 0 HE ARG A 30 0.993 9.695 4.536 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.050 9.326 7.390 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.381 10.749 8.196 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.849 11.522 5.577 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.253 11.987 7.174 1.00 0.00 H new ATOM 467 N ILE A 31 3.221 4.198 5.294 1.00 0.00 N ATOM 468 CA ILE A 31 4.372 3.661 6.009 1.00 0.00 C ATOM 469 C ILE A 31 5.416 3.117 5.040 1.00 0.00 C ATOM 470 O ILE A 31 6.598 3.025 5.372 1.00 0.00 O ATOM 471 CB ILE A 31 3.958 2.542 6.983 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.464 1.319 6.208 1.00 0.00 C ATOM 473 CG2 ILE A 31 2.884 3.041 7.938 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.716 0.009 6.922 1.00 0.00 C ATOM 0 H ILE A 31 2.373 3.637 5.378 1.00 0.00 H new ATOM 0 HA ILE A 31 4.803 4.485 6.578 1.00 0.00 H new ATOM 0 HB ILE A 31 4.829 2.250 7.569 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.395 1.423 6.024 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.954 1.293 5.235 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.602 2.239 8.620 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.269 3.885 8.510 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.010 3.358 7.369 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.340 -0.814 6.315 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.787 -0.118 7.083 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.203 0.014 7.884 1.00 0.00 H new ATOM 486 N HIS A 32 4.972 2.759 3.840 1.00 0.00 N ATOM 487 CA HIS A 32 5.868 2.225 2.821 1.00 0.00 C ATOM 488 C HIS A 32 6.720 3.335 2.212 1.00 0.00 C ATOM 489 O HIS A 32 7.931 3.184 2.049 1.00 0.00 O ATOM 490 CB HIS A 32 5.067 1.521 1.725 1.00 0.00 C ATOM 491 CG HIS A 32 4.841 0.065 1.990 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.867 -0.824 2.236 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.698 -0.658 2.048 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.365 -2.030 2.433 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.050 -1.956 2.324 1.00 0.00 N ATOM 0 H HIS A 32 3.997 2.829 3.549 1.00 0.00 H new ATOM 0 HA HIS A 32 6.530 1.502 3.297 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.102 2.016 1.617 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.591 1.632 0.775 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.859 -0.587 2.262 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.695 -0.283 1.904 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.932 -2.924 2.647 1.00 0.00 H new ATOM 503 N THR A 33 6.079 4.450 1.876 1.00 0.00 N ATOM 504 CA THR A 33 6.776 5.584 1.283 1.00 0.00 C ATOM 505 C THR A 33 7.992 5.977 2.115 1.00 0.00 C ATOM 506 O THR A 33 9.056 6.274 1.573 1.00 0.00 O ATOM 507 CB THR A 33 5.847 6.804 1.143 1.00 0.00 C ATOM 508 OG1 THR A 33 5.453 7.271 2.438 1.00 0.00 O ATOM 509 CG2 THR A 33 4.612 6.454 0.328 1.00 0.00 C ATOM 0 H THR A 33 5.077 4.592 2.005 1.00 0.00 H new ATOM 0 HA THR A 33 7.103 5.271 0.291 1.00 0.00 H new ATOM 0 HB THR A 33 6.394 7.591 0.624 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.085 6.525 2.957 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.971 7.332 0.243 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.913 6.127 -0.667 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.065 5.652 0.823 1.00 0.00 H new ATOM 517 N ASN A 34 7.826 5.976 3.433 1.00 0.00 N ATOM 518 CA ASN A 34 8.911 6.333 4.340 1.00 0.00 C ATOM 519 C ASN A 34 8.556 5.977 5.780 1.00 0.00 C ATOM 520 O ASN A 34 7.384 5.961 6.154 1.00 0.00 O ATOM 521 CB ASN A 34 9.221 7.828 4.234 1.00 0.00 C ATOM 522 CG ASN A 34 8.323 8.669 5.120 1.00 0.00 C ATOM 523 OD1 ASN A 34 7.189 8.290 5.412 1.00 0.00 O ATOM 524 ND2 ASN A 34 8.829 9.818 5.553 1.00 0.00 N ATOM 0 H ASN A 34 6.951 5.732 3.897 1.00 0.00 H new ATOM 0 HA ASN A 34 9.795 5.764 4.051 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.262 8.001 4.508 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.107 8.147 3.198 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.272 10.426 6.153 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.774 10.092 5.285 1.00 0.00 H new ATOM 531 N GLU A 35 9.577 5.693 6.583 1.00 0.00 N ATOM 532 CA GLU A 35 9.371 5.337 7.982 1.00 0.00 C ATOM 533 C GLU A 35 9.514 6.562 8.882 1.00 0.00 C ATOM 534 O GLU A 35 10.422 7.374 8.705 1.00 0.00 O ATOM 535 CB GLU A 35 10.369 4.258 8.409 1.00 0.00 C ATOM 536 CG GLU A 35 11.812 4.734 8.420 1.00 0.00 C ATOM 537 CD GLU A 35 12.742 3.758 9.115 1.00 0.00 C ATOM 538 OE1 GLU A 35 12.402 3.305 10.228 1.00 0.00 O ATOM 539 OE2 GLU A 35 13.810 3.449 8.547 1.00 0.00 O ATOM 0 H GLU A 35 10.554 5.703 6.289 1.00 0.00 H new ATOM 0 HA GLU A 35 8.358 4.947 8.086 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.104 3.904 9.405 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.281 3.406 7.734 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.149 4.884 7.394 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.868 5.702 8.919 1.00 0.00 H new ATOM 546 N LYS A 36 8.610 6.688 9.847 1.00 0.00 N ATOM 547 CA LYS A 36 8.633 7.812 10.776 1.00 0.00 C ATOM 548 C LYS A 36 9.937 7.837 11.566 1.00 0.00 C ATOM 549 O LYS A 36 10.723 8.769 11.401 1.00 0.00 O ATOM 550 CB LYS A 36 7.444 7.731 11.736 1.00 0.00 C ATOM 551 CG LYS A 36 7.466 8.794 12.821 1.00 0.00 C ATOM 552 CD LYS A 36 6.198 8.762 13.658 1.00 0.00 C ATOM 553 CE LYS A 36 6.323 9.639 14.894 1.00 0.00 C ATOM 554 NZ LYS A 36 7.087 8.962 15.979 1.00 0.00 N ATOM 0 H LYS A 36 7.851 6.025 10.007 1.00 0.00 H new ATOM 0 HA LYS A 36 8.562 8.732 10.196 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.520 7.825 11.166 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.431 6.746 12.204 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.332 8.640 13.465 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.578 9.778 12.366 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.355 9.099 13.055 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.985 7.736 13.959 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.819 10.573 14.628 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.329 9.899 15.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.150 9.592 16.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.600 8.084 16.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.044 8.737 15.641 1.00 0.00 H new TER 568 LYS A 36 HETATM 569 ZN ZN A 181 2.151 -2.798 2.340 1.00 0.00 ZN