USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.043 X(o=-0.043,f=0) USER MOD Single : A 8 GLN : amide:sc= 0.506 K(o=0.51,f=-2.6!) USER MOD Single : A 14 ASN : amide:sc= -0.105 K(o=-0.11,f=-0.68) USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 1.79 (180deg=1.69) USER MOD Single : A 22 LYS NZ :NH3+ 157:sc= 1.03 (180deg=0.411) USER MOD Single : A 24 HIS : no HD1:sc= -0.483 X(o=-0.48,f=-0.48) USER MOD Single : A 26 LYS NZ :NH3+ 168:sc= 1.2 (180deg=1.07) USER MOD Single : A 30 LYS NZ :NH3+ -163:sc= 0.977 (180deg=0.66) USER MOD Single : A 35 HIS : no HE2:sc= -0.274 K(o=-0.27,f=-1.7) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0625 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ALA A 5 28.178 20.214 27.534 1.00 0.00 N ATOM 76 CA ALA A 5 28.612 20.982 26.363 1.00 0.00 C ATOM 77 C ALA A 5 27.554 21.169 25.244 1.00 0.00 C ATOM 78 O ALA A 5 27.913 21.458 24.102 1.00 0.00 O ATOM 79 CB ALA A 5 29.966 20.448 25.876 1.00 0.00 C ATOM 0 HA ALA A 5 28.744 22.013 26.692 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.290 21.018 25.005 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.704 20.549 26.671 1.00 0.00 H new ATOM 0 HB3 ALA A 5 29.866 19.397 25.605 1.00 0.00 H new ATOM 85 N LYS A 6 26.252 21.059 25.548 1.00 0.00 N ATOM 86 CA LYS A 6 25.143 21.279 24.586 1.00 0.00 C ATOM 87 C LYS A 6 24.212 22.447 24.950 1.00 0.00 C ATOM 88 O LYS A 6 23.244 22.709 24.239 1.00 0.00 O ATOM 89 CB LYS A 6 24.374 19.965 24.360 1.00 0.00 C ATOM 90 CG LYS A 6 25.228 18.908 23.642 1.00 0.00 C ATOM 91 CD LYS A 6 24.476 17.585 23.454 1.00 0.00 C ATOM 92 CE LYS A 6 23.277 17.731 22.514 1.00 0.00 C ATOM 93 NZ LYS A 6 22.670 16.420 22.195 1.00 0.00 N1+ ATOM 0 H LYS A 6 25.927 20.811 26.482 1.00 0.00 H new ATOM 0 HA LYS A 6 25.599 21.588 23.646 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.042 19.570 25.320 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.479 20.167 23.772 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.534 19.291 22.669 1.00 0.00 H new ATOM 0 HG3 LYS A 6 26.138 18.728 24.215 1.00 0.00 H new ATOM 0 HD2 LYS A 6 25.159 16.834 23.056 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.134 17.222 24.423 1.00 0.00 H new ATOM 0 HE2 LYS A 6 22.529 18.376 22.975 1.00 0.00 H new ATOM 0 HE3 LYS A 6 23.594 18.219 21.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 21.861 16.558 21.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 23.377 15.814 21.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 22.345 15.965 23.072 1.00 0.00 H new ATOM 107 N ASN A 7 24.531 23.165 26.032 1.00 0.00 N ATOM 108 CA ASN A 7 23.763 24.301 26.568 1.00 0.00 C ATOM 109 C ASN A 7 24.634 25.519 26.913 1.00 0.00 C ATOM 110 O ASN A 7 24.112 26.560 27.303 1.00 0.00 O ATOM 111 CB ASN A 7 22.967 23.849 27.809 1.00 0.00 C ATOM 112 CG ASN A 7 21.860 22.875 27.477 1.00 0.00 C ATOM 113 OD1 ASN A 7 21.769 21.784 28.012 1.00 0.00 O ATOM 114 ND2 ASN A 7 20.979 23.237 26.583 1.00 0.00 N ATOM 0 H ASN A 7 25.365 22.965 26.583 1.00 0.00 H new ATOM 0 HA ASN A 7 23.084 24.624 25.779 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.649 23.386 28.523 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.539 24.724 28.298 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.217 22.607 26.334 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.053 24.150 26.134 1.00 0.00 H new ATOM 121 N GLN A 8 25.951 25.385 26.765 1.00 0.00 N ATOM 122 CA GLN A 8 26.978 26.397 27.017 1.00 0.00 C ATOM 123 C GLN A 8 27.832 26.637 25.768 1.00 0.00 C ATOM 124 O GLN A 8 29.038 26.826 25.859 1.00 0.00 O ATOM 125 CB GLN A 8 27.812 26.032 28.248 1.00 0.00 C ATOM 126 CG GLN A 8 28.380 24.604 28.217 1.00 0.00 C ATOM 127 CD GLN A 8 27.379 23.668 28.857 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.689 22.893 28.199 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.191 23.839 30.142 1.00 0.00 N ATOM 0 H GLN A 8 26.357 24.506 26.444 1.00 0.00 H new ATOM 0 HA GLN A 8 26.487 27.344 27.242 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.637 26.738 28.338 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.195 26.148 29.139 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.579 24.299 27.190 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.329 24.564 28.751 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.780 24.490 30.661 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.455 23.321 30.623 1.00 0.00 H new ATOM 138 N PHE A 9 27.228 26.562 24.581 1.00 0.00 N ATOM 139 CA PHE A 9 27.904 26.879 23.307 1.00 0.00 C ATOM 140 C PHE A 9 29.102 25.962 23.027 1.00 0.00 C ATOM 141 O PHE A 9 30.121 26.382 22.480 1.00 0.00 O ATOM 142 CB PHE A 9 28.291 28.370 23.266 1.00 0.00 C ATOM 143 CG PHE A 9 27.193 29.293 23.758 1.00 0.00 C ATOM 144 CD1 PHE A 9 26.099 29.580 22.925 1.00 0.00 C ATOM 145 CD2 PHE A 9 27.215 29.781 25.080 1.00 0.00 C ATOM 146 CE1 PHE A 9 25.021 30.338 23.416 1.00 0.00 C ATOM 147 CE2 PHE A 9 26.147 30.557 25.563 1.00 0.00 C ATOM 148 CZ PHE A 9 25.048 30.832 24.730 1.00 0.00 C ATOM 0 H PHE A 9 26.254 26.280 24.468 1.00 0.00 H new ATOM 0 HA PHE A 9 27.196 26.687 22.501 1.00 0.00 H new ATOM 0 HB2 PHE A 9 29.183 28.523 23.874 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.552 28.642 22.243 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.086 29.219 21.907 1.00 0.00 H new ATOM 0 HD2 PHE A 9 28.054 29.558 25.723 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.171 30.540 22.781 1.00 0.00 H new ATOM 0 HE2 PHE A 9 26.171 30.941 26.572 1.00 0.00 H new ATOM 0 HZ PHE A 9 24.224 31.424 25.101 1.00 0.00 H new ATOM 158 N GLY A 10 29.027 24.711 23.493 1.00 0.00 N ATOM 159 CA GLY A 10 30.149 23.775 23.472 1.00 0.00 C ATOM 160 C GLY A 10 31.344 24.134 24.360 1.00 0.00 C ATOM 161 O GLY A 10 32.306 23.369 24.350 1.00 0.00 O ATOM 0 H GLY A 10 28.177 24.319 23.898 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.782 22.793 23.771 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.501 23.684 22.444 1.00 0.00 H new ATOM 165 N CYS A 11 31.328 25.237 25.118 1.00 0.00 N ATOM 166 CA CYS A 11 32.469 25.717 25.888 1.00 0.00 C ATOM 167 C CYS A 11 32.237 25.552 27.389 1.00 0.00 C ATOM 168 O CYS A 11 31.251 26.029 27.941 1.00 0.00 O ATOM 169 CB CYS A 11 32.857 27.136 25.470 1.00 0.00 C ATOM 170 SG CYS A 11 31.724 28.471 25.898 1.00 0.00 S ATOM 0 H CYS A 11 30.502 25.829 25.211 1.00 0.00 H new ATOM 0 HA CYS A 11 33.333 25.094 25.658 1.00 0.00 H new ATOM 0 HB2 CYS A 11 33.827 27.363 25.913 1.00 0.00 H new ATOM 0 HB3 CYS A 11 32.991 27.143 24.388 1.00 0.00 H new ATOM 175 N PHE A 12 33.152 24.851 28.057 1.00 0.00 N ATOM 176 CA PHE A 12 33.026 24.595 29.498 1.00 0.00 C ATOM 177 C PHE A 12 34.378 24.570 30.209 1.00 0.00 C ATOM 178 O PHE A 12 35.422 24.523 29.557 1.00 0.00 O ATOM 179 CB PHE A 12 32.225 23.305 29.757 1.00 0.00 C ATOM 180 CG PHE A 12 32.965 22.003 29.488 1.00 0.00 C ATOM 181 CD1 PHE A 12 33.200 21.563 28.170 1.00 0.00 C ATOM 182 CD2 PHE A 12 33.416 21.220 30.569 1.00 0.00 C ATOM 183 CE1 PHE A 12 33.897 20.363 27.938 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.114 20.021 30.337 1.00 0.00 C ATOM 185 CZ PHE A 12 34.356 19.591 29.022 1.00 0.00 C ATOM 0 H PHE A 12 33.987 24.450 27.629 1.00 0.00 H new ATOM 0 HA PHE A 12 32.472 25.431 29.925 1.00 0.00 H new ATOM 0 HB2 PHE A 12 31.896 23.306 30.796 1.00 0.00 H new ATOM 0 HB3 PHE A 12 31.328 23.326 29.138 1.00 0.00 H new ATOM 0 HD1 PHE A 12 32.844 22.149 27.335 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.225 21.542 31.582 1.00 0.00 H new ATOM 0 HE1 PHE A 12 34.080 20.033 26.926 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.464 19.431 31.171 1.00 0.00 H new ATOM 0 HZ PHE A 12 34.893 18.671 28.843 1.00 0.00 H new ATOM 195 N ALA A 13 34.348 24.607 31.547 1.00 0.00 N ATOM 196 CA ALA A 13 35.509 24.521 32.436 1.00 0.00 C ATOM 197 C ALA A 13 36.666 25.462 32.049 1.00 0.00 C ATOM 198 O ALA A 13 37.838 25.088 32.133 1.00 0.00 O ATOM 199 CB ALA A 13 35.910 23.051 32.576 1.00 0.00 C ATOM 0 H ALA A 13 33.472 24.702 32.061 1.00 0.00 H new ATOM 0 HA ALA A 13 35.226 24.895 33.420 1.00 0.00 H new ATOM 0 HB1 ALA A 13 36.774 22.971 33.236 1.00 0.00 H new ATOM 0 HB2 ALA A 13 35.079 22.486 32.997 1.00 0.00 H new ATOM 0 HB3 ALA A 13 36.164 22.648 31.595 1.00 0.00 H new ATOM 205 N ASN A 14 36.329 26.671 31.585 1.00 0.00 N ATOM 206 CA ASN A 14 37.276 27.673 31.095 1.00 0.00 C ATOM 207 C ASN A 14 38.212 27.171 29.966 1.00 0.00 C ATOM 208 O ASN A 14 39.329 27.676 29.842 1.00 0.00 O ATOM 209 CB ASN A 14 38.058 28.282 32.280 1.00 0.00 C ATOM 210 CG ASN A 14 37.208 28.778 33.411 1.00 0.00 C ATOM 211 OD1 ASN A 14 36.703 28.038 34.241 1.00 0.00 O ATOM 212 ND2 ASN A 14 37.057 30.071 33.496 1.00 0.00 N ATOM 0 H ASN A 14 35.360 26.986 31.540 1.00 0.00 H new ATOM 0 HA ASN A 14 36.686 28.456 30.619 1.00 0.00 H new ATOM 0 HB2 ASN A 14 38.747 27.531 32.666 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.663 29.110 31.910 1.00 0.00 H new ATOM 0 HD21 ASN A 14 36.513 30.472 34.260 1.00 0.00 H new ATOM 0 HD22 ASN A 14 37.483 30.681 32.798 1.00 0.00 H new ATOM 219 N VAL A 15 37.812 26.188 29.143 1.00 0.00 N ATOM 220 CA VAL A 15 38.647 25.674 28.035 1.00 0.00 C ATOM 221 C VAL A 15 38.434 26.560 26.791 1.00 0.00 C ATOM 222 O VAL A 15 37.567 27.436 26.779 1.00 0.00 O ATOM 223 CB VAL A 15 38.382 24.154 27.806 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.334 23.502 26.788 1.00 0.00 C ATOM 225 CG2 VAL A 15 38.585 23.366 29.111 1.00 0.00 C ATOM 0 H VAL A 15 36.906 25.726 29.223 1.00 0.00 H new ATOM 0 HA VAL A 15 39.706 25.738 28.284 1.00 0.00 H new ATOM 0 HB VAL A 15 37.358 24.111 27.435 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.087 22.446 26.683 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.228 23.997 25.822 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.362 23.601 27.136 1.00 0.00 H new ATOM 0 HG21 VAL A 15 38.395 22.308 28.930 1.00 0.00 H new ATOM 0 HG22 VAL A 15 39.610 23.497 29.459 1.00 0.00 H new ATOM 0 HG23 VAL A 15 37.894 23.734 29.869 1.00 0.00 H new ATOM 235 N ASP A 16 39.226 26.384 25.734 1.00 0.00 N ATOM 236 CA ASP A 16 38.961 26.950 24.405 1.00 0.00 C ATOM 237 C ASP A 16 38.532 25.768 23.559 1.00 0.00 C ATOM 238 O ASP A 16 39.300 24.858 23.236 1.00 0.00 O ATOM 239 CB ASP A 16 40.151 27.728 23.841 1.00 0.00 C ATOM 240 CG ASP A 16 39.952 28.106 22.371 1.00 0.00 C ATOM 241 OD1 ASP A 16 40.956 28.152 21.624 1.00 0.00 O ATOM 242 OD2 ASP A 16 38.808 28.361 21.932 1.00 0.00 O1- ATOM 0 H ASP A 16 40.085 25.835 25.774 1.00 0.00 H new ATOM 0 HA ASP A 16 38.180 27.710 24.430 1.00 0.00 H new ATOM 0 HB2 ASP A 16 40.303 28.633 24.429 1.00 0.00 H new ATOM 0 HB3 ASP A 16 41.055 27.128 23.941 1.00 0.00 H new ATOM 247 N VAL A 17 37.235 25.774 23.308 1.00 0.00 N ATOM 248 CA VAL A 17 36.460 24.629 22.879 1.00 0.00 C ATOM 249 C VAL A 17 35.626 25.041 21.663 1.00 0.00 C ATOM 250 O VAL A 17 34.935 26.062 21.699 1.00 0.00 O ATOM 251 CB VAL A 17 35.658 24.099 24.095 1.00 0.00 C ATOM 252 CG1 VAL A 17 36.012 22.633 24.353 1.00 0.00 C ATOM 253 CG2 VAL A 17 35.833 24.840 25.415 1.00 0.00 C ATOM 0 H VAL A 17 36.670 26.618 23.403 1.00 0.00 H new ATOM 0 HA VAL A 17 37.074 23.792 22.545 1.00 0.00 H new ATOM 0 HB VAL A 17 34.622 24.255 23.795 1.00 0.00 H new ATOM 0 HG11 VAL A 17 35.445 22.267 25.209 1.00 0.00 H new ATOM 0 HG12 VAL A 17 35.765 22.039 23.473 1.00 0.00 H new ATOM 0 HG13 VAL A 17 37.079 22.547 24.561 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.218 24.368 26.181 1.00 0.00 H new ATOM 0 HG22 VAL A 17 36.880 24.804 25.717 1.00 0.00 H new ATOM 0 HG23 VAL A 17 35.526 25.879 25.293 1.00 0.00 H new ATOM 263 N LYS A 18 35.723 24.273 20.572 1.00 0.00 N ATOM 264 CA LYS A 18 35.292 24.661 19.207 1.00 0.00 C ATOM 265 C LYS A 18 33.796 24.859 18.944 1.00 0.00 C ATOM 266 O LYS A 18 33.410 25.212 17.828 1.00 0.00 O ATOM 267 CB LYS A 18 36.011 23.810 18.143 1.00 0.00 C ATOM 268 CG LYS A 18 37.549 23.969 18.122 1.00 0.00 C ATOM 269 CD LYS A 18 38.057 25.421 17.995 1.00 0.00 C ATOM 270 CE LYS A 18 38.311 26.071 19.364 1.00 0.00 C ATOM 271 NZ LYS A 18 38.575 27.523 19.253 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.115 23.332 20.607 1.00 0.00 H new ATOM 0 HA LYS A 18 35.623 25.696 19.119 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.770 22.761 18.312 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.618 24.073 17.161 1.00 0.00 H new ATOM 0 HG2 LYS A 18 37.956 23.537 19.037 1.00 0.00 H new ATOM 0 HG3 LYS A 18 37.947 23.387 17.291 1.00 0.00 H new ATOM 0 HD2 LYS A 18 38.979 25.432 17.413 1.00 0.00 H new ATOM 0 HD3 LYS A 18 37.326 26.013 17.444 1.00 0.00 H new ATOM 0 HE2 LYS A 18 37.446 25.909 20.007 1.00 0.00 H new ATOM 0 HE3 LYS A 18 39.161 25.585 19.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 38.807 27.906 20.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 39.374 27.682 18.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 37.729 28.002 18.883 1.00 0.00 H new ATOM 285 N GLY A 19 32.960 24.732 19.972 1.00 0.00 N ATOM 286 CA GLY A 19 31.591 25.252 19.915 1.00 0.00 C ATOM 287 C GLY A 19 31.594 26.799 19.855 1.00 0.00 C ATOM 288 O GLY A 19 30.649 27.390 19.331 1.00 0.00 O ATOM 0 H GLY A 19 33.203 24.276 20.852 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.081 24.850 19.040 1.00 0.00 H new ATOM 0 HA3 GLY A 19 31.033 24.918 20.790 1.00 0.00 H new ATOM 292 N ASP A 20 32.705 27.426 20.275 1.00 0.00 N ATOM 293 CA ASP A 20 33.074 28.841 20.135 1.00 0.00 C ATOM 294 C ASP A 20 31.941 29.834 20.438 1.00 0.00 C ATOM 295 O ASP A 20 31.219 30.271 19.537 1.00 0.00 O ATOM 296 CB ASP A 20 33.679 29.118 18.747 1.00 0.00 C ATOM 297 CG ASP A 20 35.022 28.423 18.472 1.00 0.00 C ATOM 298 OD1 ASP A 20 35.887 28.375 19.379 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.232 27.939 17.334 1.00 0.00 O1- ATOM 0 H ASP A 20 33.433 26.906 20.766 1.00 0.00 H new ATOM 0 HA ASP A 20 33.826 29.014 20.905 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.963 28.806 17.987 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.814 30.194 18.635 1.00 0.00 H new ATOM 304 N CYS A 21 31.836 30.264 21.702 1.00 0.00 N ATOM 305 CA CYS A 21 30.843 31.252 22.137 1.00 0.00 C ATOM 306 C CYS A 21 30.952 32.601 21.404 1.00 0.00 C ATOM 307 O CYS A 21 29.973 33.347 21.313 1.00 0.00 O ATOM 308 CB CYS A 21 30.975 31.466 23.647 1.00 0.00 C ATOM 309 SG CYS A 21 29.619 32.401 24.398 1.00 0.00 S ATOM 0 H CYS A 21 32.441 29.934 22.454 1.00 0.00 H new ATOM 0 HA CYS A 21 29.862 30.849 21.886 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.041 30.493 24.134 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.912 31.987 23.846 1.00 0.00 H new ATOM 314 N LYS A 22 32.133 32.906 20.840 1.00 0.00 N ATOM 315 CA LYS A 22 32.355 33.993 19.882 1.00 0.00 C ATOM 316 C LYS A 22 31.200 34.084 18.872 1.00 0.00 C ATOM 317 O LYS A 22 30.685 35.177 18.672 1.00 0.00 O ATOM 318 CB LYS A 22 33.686 33.689 19.163 1.00 0.00 C ATOM 319 CG LYS A 22 34.071 34.646 18.021 1.00 0.00 C ATOM 320 CD LYS A 22 34.550 36.034 18.452 1.00 0.00 C ATOM 321 CE LYS A 22 35.860 35.931 19.239 1.00 0.00 C ATOM 322 NZ LYS A 22 36.577 37.222 19.278 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.984 32.384 21.048 1.00 0.00 H new ATOM 0 HA LYS A 22 32.399 34.954 20.395 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.486 33.698 19.903 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.636 32.677 18.761 1.00 0.00 H new ATOM 0 HG2 LYS A 22 34.857 34.178 17.429 1.00 0.00 H new ATOM 0 HG3 LYS A 22 33.208 34.767 17.366 1.00 0.00 H new ATOM 0 HD2 LYS A 22 34.695 36.664 17.574 1.00 0.00 H new ATOM 0 HD3 LYS A 22 33.787 36.514 19.066 1.00 0.00 H new ATOM 0 HE2 LYS A 22 35.648 35.601 20.256 1.00 0.00 H new ATOM 0 HE3 LYS A 22 36.499 35.174 18.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.216 37.240 20.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 37.131 37.338 18.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 35.890 37.999 19.358 1.00 0.00 H new ATOM 336 N ARG A 23 30.747 32.960 18.291 1.00 0.00 N ATOM 337 CA ARG A 23 29.718 32.924 17.233 1.00 0.00 C ATOM 338 C ARG A 23 28.336 33.372 17.720 1.00 0.00 C ATOM 339 O ARG A 23 27.712 34.203 17.056 1.00 0.00 O ATOM 340 CB ARG A 23 29.658 31.518 16.603 1.00 0.00 C ATOM 341 CG ARG A 23 31.007 31.066 16.026 1.00 0.00 C ATOM 342 CD ARG A 23 30.898 29.722 15.299 1.00 0.00 C ATOM 343 NE ARG A 23 30.658 28.579 16.203 1.00 0.00 N ATOM 344 CZ ARG A 23 30.636 27.301 15.855 1.00 0.00 C ATOM 345 NH1 ARG A 23 30.766 26.879 14.632 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 30.470 26.397 16.765 1.00 0.00 N ATOM 0 H ARG A 23 31.090 32.034 18.547 1.00 0.00 H new ATOM 0 HA ARG A 23 30.014 33.647 16.473 1.00 0.00 H new ATOM 0 HB2 ARG A 23 29.332 30.801 17.356 1.00 0.00 H new ATOM 0 HB3 ARG A 23 28.909 31.511 15.811 1.00 0.00 H new ATOM 0 HG2 ARG A 23 31.378 31.823 15.335 1.00 0.00 H new ATOM 0 HG3 ARG A 23 31.737 30.985 16.831 1.00 0.00 H new ATOM 0 HD2 ARG A 23 30.087 29.776 14.572 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.817 29.545 14.739 1.00 0.00 H new ATOM 0 HE ARG A 23 30.494 28.794 17.187 1.00 0.00 H new ATOM 0 HH11 ARG A 23 30.894 27.548 13.873 1.00 0.00 H new ATOM 0 HH12 ARG A 23 30.740 25.879 14.432 1.00 0.00 H new ATOM 0 HH21 ARG A 23 30.357 26.671 17.741 1.00 0.00 H new ATOM 0 HH22 ARG A 23 30.452 25.410 16.506 1.00 0.00 H new ATOM 360 N HIS A 24 27.898 32.892 18.888 1.00 0.00 N ATOM 361 CA HIS A 24 26.671 33.331 19.571 1.00 0.00 C ATOM 362 C HIS A 24 26.726 34.824 19.895 1.00 0.00 C ATOM 363 O HIS A 24 25.798 35.560 19.550 1.00 0.00 O ATOM 364 CB HIS A 24 26.443 32.493 20.848 1.00 0.00 C ATOM 365 CG HIS A 24 25.592 33.163 21.908 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.198 33.316 21.888 1.00 0.00 N ATOM 367 CD2 HIS A 24 26.080 33.765 23.031 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.893 34.011 23.000 1.00 0.00 C ATOM 369 NE2 HIS A 24 25.002 34.294 23.701 1.00 0.00 N ATOM 0 H HIS A 24 28.399 32.167 19.401 1.00 0.00 H new ATOM 0 HA HIS A 24 25.827 33.173 18.900 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.972 31.551 20.567 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.412 32.248 21.282 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.115 33.816 23.335 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.893 34.301 23.288 1.00 0.00 H new ATOM 0 HE2 HIS A 24 25.039 34.812 24.579 1.00 0.00 H new ATOM 377 N CYS A 25 27.822 35.291 20.498 1.00 0.00 N ATOM 378 CA CYS A 25 27.953 36.699 20.853 1.00 0.00 C ATOM 379 C CYS A 25 28.078 37.611 19.626 1.00 0.00 C ATOM 380 O CYS A 25 27.557 38.724 19.662 1.00 0.00 O ATOM 381 CB CYS A 25 29.104 36.869 21.841 1.00 0.00 C ATOM 382 SG CYS A 25 28.655 36.368 23.522 1.00 0.00 S ATOM 0 H CYS A 25 28.626 34.715 20.748 1.00 0.00 H new ATOM 0 HA CYS A 25 27.033 37.020 21.342 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.957 36.279 21.505 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.421 37.912 21.849 1.00 0.00 H new ATOM 387 N LYS A 26 28.644 37.148 18.500 1.00 0.00 N ATOM 388 CA LYS A 26 28.702 37.932 17.254 1.00 0.00 C ATOM 389 C LYS A 26 27.293 38.243 16.722 1.00 0.00 C ATOM 390 O LYS A 26 27.079 39.331 16.192 1.00 0.00 O ATOM 391 CB LYS A 26 29.575 37.198 16.215 1.00 0.00 C ATOM 392 CG LYS A 26 30.390 38.097 15.267 1.00 0.00 C ATOM 393 CD LYS A 26 29.580 38.979 14.310 1.00 0.00 C ATOM 394 CE LYS A 26 29.416 40.404 14.844 1.00 0.00 C ATOM 395 NZ LYS A 26 28.441 41.179 14.048 1.00 0.00 N1+ ATOM 0 H LYS A 26 29.072 36.225 18.427 1.00 0.00 H new ATOM 0 HA LYS A 26 29.168 38.895 17.462 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.265 36.543 16.747 1.00 0.00 H new ATOM 0 HB3 LYS A 26 28.929 36.559 15.613 1.00 0.00 H new ATOM 0 HG2 LYS A 26 31.028 38.742 15.871 1.00 0.00 H new ATOM 0 HG3 LYS A 26 31.048 37.462 14.674 1.00 0.00 H new ATOM 0 HD2 LYS A 26 30.075 39.010 13.339 1.00 0.00 H new ATOM 0 HD3 LYS A 26 28.597 38.535 14.153 1.00 0.00 H new ATOM 0 HE2 LYS A 26 29.090 40.367 15.883 1.00 0.00 H new ATOM 0 HE3 LYS A 26 30.381 40.911 14.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 28.204 42.058 14.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 28.854 41.410 13.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 27.578 40.615 13.911 1.00 0.00 H new ATOM 409 N ALA A 27 26.306 37.377 16.960 1.00 0.00 N ATOM 410 CA ALA A 27 24.918 37.641 16.577 1.00 0.00 C ATOM 411 C ALA A 27 24.281 38.769 17.415 1.00 0.00 C ATOM 412 O ALA A 27 23.498 39.567 16.900 1.00 0.00 O ATOM 413 CB ALA A 27 24.134 36.343 16.725 1.00 0.00 C ATOM 0 H ALA A 27 26.445 36.478 17.421 1.00 0.00 H new ATOM 0 HA ALA A 27 24.894 37.986 15.543 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.094 36.512 16.445 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.565 35.581 16.075 1.00 0.00 H new ATOM 0 HB3 ALA A 27 24.181 36.006 17.760 1.00 0.00 H new ATOM 419 N GLU A 28 24.687 38.895 18.682 1.00 0.00 N ATOM 420 CA GLU A 28 24.348 40.003 19.591 1.00 0.00 C ATOM 421 C GLU A 28 25.275 41.232 19.360 1.00 0.00 C ATOM 422 O GLU A 28 25.188 42.249 20.054 1.00 0.00 O ATOM 423 CB GLU A 28 24.398 39.495 21.049 1.00 0.00 C ATOM 424 CG GLU A 28 23.557 38.244 21.370 1.00 0.00 C ATOM 425 CD GLU A 28 22.055 38.502 21.587 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.277 38.429 20.604 1.00 0.00 O ATOM 427 OE2 GLU A 28 21.619 38.707 22.750 1.00 0.00 O1- ATOM 0 H GLU A 28 25.287 38.199 19.125 1.00 0.00 H new ATOM 0 HA GLU A 28 23.335 40.347 19.381 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.437 39.282 21.301 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.071 40.303 21.703 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.673 37.529 20.555 1.00 0.00 H new ATOM 0 HG3 GLU A 28 23.962 37.774 22.266 1.00 0.00 H new ATOM 434 N ASP A 29 26.151 41.159 18.348 1.00 0.00 N ATOM 435 CA ASP A 29 27.182 42.130 17.952 1.00 0.00 C ATOM 436 C ASP A 29 28.318 42.333 18.980 1.00 0.00 C ATOM 437 O ASP A 29 28.763 43.458 19.208 1.00 0.00 O ATOM 438 CB ASP A 29 26.519 43.414 17.419 1.00 0.00 C ATOM 439 CG ASP A 29 27.406 44.170 16.429 1.00 0.00 C ATOM 440 OD1 ASP A 29 27.667 45.382 16.630 1.00 0.00 O ATOM 441 OD2 ASP A 29 27.742 43.585 15.368 1.00 0.00 O1- ATOM 0 H ASP A 29 26.157 40.347 17.731 1.00 0.00 H new ATOM 0 HA ASP A 29 27.742 41.700 17.121 1.00 0.00 H new ATOM 0 HB2 ASP A 29 25.577 43.157 16.934 1.00 0.00 H new ATOM 0 HB3 ASP A 29 26.278 44.068 18.257 1.00 0.00 H new ATOM 446 N LYS A 30 28.774 41.248 19.627 1.00 0.00 N ATOM 447 CA LYS A 30 29.753 41.256 20.740 1.00 0.00 C ATOM 448 C LYS A 30 30.860 40.192 20.649 1.00 0.00 C ATOM 449 O LYS A 30 30.832 39.282 19.823 1.00 0.00 O ATOM 450 CB LYS A 30 29.005 41.031 22.075 1.00 0.00 C ATOM 451 CG LYS A 30 27.840 41.974 22.392 1.00 0.00 C ATOM 452 CD LYS A 30 28.301 43.419 22.610 1.00 0.00 C ATOM 453 CE LYS A 30 27.121 44.393 22.560 1.00 0.00 C ATOM 454 NZ LYS A 30 26.554 44.504 21.192 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.464 40.307 19.386 1.00 0.00 H new ATOM 0 HA LYS A 30 30.242 42.228 20.679 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.624 40.010 22.081 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.730 41.106 22.885 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.120 41.945 21.575 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.323 41.622 23.285 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.803 43.501 23.574 1.00 0.00 H new ATOM 0 HD3 LYS A 30 29.031 43.689 21.847 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.345 44.059 23.249 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.447 45.376 22.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.967 45.360 21.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.328 44.562 20.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 25.970 43.668 20.989 1.00 0.00 H new ATOM 468 N GLU A 31 31.837 40.304 21.546 1.00 0.00 N ATOM 469 CA GLU A 31 32.822 39.256 21.870 1.00 0.00 C ATOM 470 C GLU A 31 32.172 38.206 22.785 1.00 0.00 C ATOM 471 O GLU A 31 31.243 38.546 23.511 1.00 0.00 O ATOM 472 CB GLU A 31 34.022 39.855 22.626 1.00 0.00 C ATOM 473 CG GLU A 31 34.863 40.845 21.809 1.00 0.00 C ATOM 474 CD GLU A 31 35.687 40.138 20.723 1.00 0.00 C ATOM 475 OE1 GLU A 31 35.101 39.611 19.748 1.00 0.00 O ATOM 476 OE2 GLU A 31 36.939 40.141 20.795 1.00 0.00 O1- ATOM 0 H GLU A 31 31.976 41.155 22.091 1.00 0.00 H new ATOM 0 HA GLU A 31 33.158 38.807 20.936 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.656 40.361 23.519 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.666 39.042 22.961 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.207 41.582 21.345 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.532 41.389 22.476 1.00 0.00 H new ATOM 483 N GLY A 32 32.675 36.967 22.816 1.00 0.00 N ATOM 484 CA GLY A 32 32.183 35.902 23.706 1.00 0.00 C ATOM 485 C GLY A 32 33.273 35.358 24.636 1.00 0.00 C ATOM 486 O GLY A 32 34.353 35.005 24.151 1.00 0.00 O ATOM 0 H GLY A 32 33.445 36.669 22.217 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.358 36.287 24.306 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.785 35.086 23.103 1.00 0.00 H new ATOM 490 N ILE A 33 33.009 35.277 25.948 1.00 0.00 N ATOM 491 CA ILE A 33 33.914 34.694 26.960 1.00 0.00 C ATOM 492 C ILE A 33 33.269 33.580 27.813 1.00 0.00 C ATOM 493 O ILE A 33 32.329 33.781 28.582 1.00 0.00 O ATOM 494 CB ILE A 33 34.645 35.766 27.813 1.00 0.00 C ATOM 495 CG1 ILE A 33 33.812 36.974 28.297 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.830 36.320 27.002 1.00 0.00 C ATOM 497 CD1 ILE A 33 32.859 36.679 29.457 1.00 0.00 C ATOM 0 H ILE A 33 32.138 35.623 26.350 1.00 0.00 H new ATOM 0 HA ILE A 33 34.689 34.190 26.383 1.00 0.00 H new ATOM 0 HB ILE A 33 34.930 35.230 28.719 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.494 37.768 28.600 1.00 0.00 H new ATOM 0 HG13 ILE A 33 33.231 37.355 27.457 1.00 0.00 H new ATOM 0 HG21 ILE A 33 36.352 37.075 27.590 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.517 35.509 26.761 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.461 36.770 26.080 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.320 37.588 29.725 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.148 35.910 29.157 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.430 36.329 30.317 1.00 0.00 H new ATOM 509 N CYS A 34 33.813 32.369 27.700 1.00 0.00 N ATOM 510 CA CYS A 34 33.406 31.192 28.469 1.00 0.00 C ATOM 511 C CYS A 34 34.106 31.160 29.836 1.00 0.00 C ATOM 512 O CYS A 34 35.199 30.609 29.990 1.00 0.00 O ATOM 513 CB CYS A 34 33.680 29.943 27.632 1.00 0.00 C ATOM 514 SG CYS A 34 32.993 30.043 25.960 1.00 0.00 S ATOM 0 H CYS A 34 34.574 32.173 27.050 1.00 0.00 H new ATOM 0 HA CYS A 34 32.338 31.232 28.683 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.757 29.786 27.567 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.261 29.074 28.139 1.00 0.00 H new ATOM 519 N HIS A 35 33.492 31.804 30.828 1.00 0.00 N ATOM 520 CA HIS A 35 34.072 32.069 32.153 1.00 0.00 C ATOM 521 C HIS A 35 33.929 30.931 33.181 1.00 0.00 C ATOM 522 O HIS A 35 34.238 31.128 34.360 1.00 0.00 O ATOM 523 CB HIS A 35 33.503 33.403 32.670 1.00 0.00 C ATOM 524 CG HIS A 35 32.001 33.375 32.808 1.00 0.00 C ATOM 525 ND1 HIS A 35 31.296 32.676 33.789 1.00 0.00 N ATOM 526 CD2 HIS A 35 31.112 33.942 31.941 1.00 0.00 C ATOM 527 CE1 HIS A 35 29.998 32.843 33.498 1.00 0.00 C ATOM 528 NE2 HIS A 35 29.857 33.590 32.390 1.00 0.00 N ATOM 0 H HIS A 35 32.545 32.170 30.732 1.00 0.00 H new ATOM 0 HA HIS A 35 35.152 32.135 32.024 1.00 0.00 H new ATOM 0 HB2 HIS A 35 33.949 33.634 33.637 1.00 0.00 H new ATOM 0 HB3 HIS A 35 33.787 34.204 31.988 1.00 0.00 H new ATOM 0 HD1 HIS A 35 31.688 32.147 34.568 1.00 0.00 H new ATOM 0 HD2 HIS A 35 31.345 34.546 31.076 1.00 0.00 H new ATOM 0 HE1 HIS A 35 29.180 32.434 34.073 1.00 0.00 H new ATOM 536 N GLY A 36 33.497 29.748 32.745 1.00 0.00 N ATOM 537 CA GLY A 36 33.304 28.549 33.563 1.00 0.00 C ATOM 538 C GLY A 36 32.606 27.459 32.753 1.00 0.00 C ATOM 539 O GLY A 36 32.987 27.199 31.613 1.00 0.00 O ATOM 0 H GLY A 36 33.261 29.591 31.765 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.268 28.185 33.920 1.00 0.00 H new ATOM 0 HA3 GLY A 36 32.710 28.793 34.444 1.00 0.00 H new ATOM 543 N THR A 37 31.575 26.841 33.326 1.00 0.00 N ATOM 544 CA THR A 37 30.606 25.943 32.664 1.00 0.00 C ATOM 545 C THR A 37 29.517 26.713 31.903 1.00 0.00 C ATOM 546 O THR A 37 28.674 26.091 31.259 1.00 0.00 O ATOM 547 CB THR A 37 29.959 24.975 33.684 1.00 0.00 C ATOM 548 OG1 THR A 37 30.129 25.416 35.020 1.00 0.00 O ATOM 549 CG2 THR A 37 30.599 23.599 33.576 1.00 0.00 C ATOM 0 H THR A 37 31.374 26.954 34.320 1.00 0.00 H new ATOM 0 HA THR A 37 31.170 25.364 31.933 1.00 0.00 H new ATOM 0 HB THR A 37 28.895 24.939 33.448 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.705 24.778 35.631 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.137 22.925 34.298 1.00 0.00 H new ATOM 0 HG22 THR A 37 30.453 23.208 32.569 1.00 0.00 H new ATOM 0 HG23 THR A 37 31.666 23.677 33.784 1.00 0.00 H new ATOM 557 N LYS A 38 29.546 28.052 31.970 1.00 0.00 N ATOM 558 CA LYS A 38 28.681 29.026 31.289 1.00 0.00 C ATOM 559 C LYS A 38 29.516 30.058 30.502 1.00 0.00 C ATOM 560 O LYS A 38 30.717 30.212 30.734 1.00 0.00 O ATOM 561 CB LYS A 38 27.801 29.729 32.350 1.00 0.00 C ATOM 562 CG LYS A 38 26.992 28.791 33.270 1.00 0.00 C ATOM 563 CD LYS A 38 25.984 27.897 32.534 1.00 0.00 C ATOM 564 CE LYS A 38 24.749 28.694 32.094 1.00 0.00 C ATOM 565 NZ LYS A 38 23.866 27.891 31.219 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.237 28.523 32.554 1.00 0.00 H new ATOM 0 HA LYS A 38 28.049 28.507 30.569 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.442 30.355 32.971 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.106 30.394 31.837 1.00 0.00 H new ATOM 0 HG2 LYS A 38 27.685 28.157 33.823 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.457 29.394 34.004 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.461 27.450 31.662 1.00 0.00 H new ATOM 0 HD3 LYS A 38 25.678 27.078 33.185 1.00 0.00 H new ATOM 0 HE2 LYS A 38 24.193 29.019 32.973 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.065 29.594 31.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.042 28.461 30.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.390 27.602 30.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.545 27.045 31.732 1.00 0.00 H new ATOM 579 N CYS A 39 28.867 30.797 29.601 1.00 0.00 N ATOM 580 CA CYS A 39 29.450 31.928 28.859 1.00 0.00 C ATOM 581 C CYS A 39 28.704 33.257 29.115 1.00 0.00 C ATOM 582 O CYS A 39 27.559 33.264 29.564 1.00 0.00 O ATOM 583 CB CYS A 39 29.471 31.575 27.360 1.00 0.00 C ATOM 584 SG CYS A 39 30.271 32.798 26.281 1.00 0.00 S ATOM 0 H CYS A 39 27.892 30.624 29.356 1.00 0.00 H new ATOM 0 HA CYS A 39 30.467 32.089 29.216 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.980 30.619 27.237 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.444 31.435 27.023 1.00 0.00 H new ATOM 589 N LYS A 40 29.363 34.389 28.846 1.00 0.00 N ATOM 590 CA LYS A 40 28.802 35.748 28.758 1.00 0.00 C ATOM 591 C LYS A 40 29.420 36.483 27.563 1.00 0.00 C ATOM 592 O LYS A 40 30.520 36.133 27.128 1.00 0.00 O ATOM 593 CB LYS A 40 29.074 36.512 30.065 1.00 0.00 C ATOM 594 CG LYS A 40 27.957 36.280 31.083 1.00 0.00 C ATOM 595 CD LYS A 40 28.174 37.122 32.343 1.00 0.00 C ATOM 596 CE LYS A 40 27.094 36.721 33.344 1.00 0.00 C ATOM 597 NZ LYS A 40 27.091 37.605 34.532 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.368 34.384 28.672 1.00 0.00 H new ATOM 0 HA LYS A 40 27.723 35.688 28.612 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.026 36.190 30.486 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.163 37.578 29.855 1.00 0.00 H new ATOM 0 HG2 LYS A 40 26.995 36.531 30.636 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.918 35.224 31.350 1.00 0.00 H new ATOM 0 HD2 LYS A 40 29.167 36.946 32.757 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.109 38.185 32.112 1.00 0.00 H new ATOM 0 HE2 LYS A 40 26.118 36.759 32.860 1.00 0.00 H new ATOM 0 HE3 LYS A 40 27.254 35.690 33.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 26.344 37.301 35.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 28.014 37.550 35.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 26.913 38.586 34.235 1.00 0.00 H new ATOM 611 N CYS A 41 28.763 37.520 27.048 1.00 0.00 N ATOM 612 CA CYS A 41 29.409 38.398 26.072 1.00 0.00 C ATOM 613 C CYS A 41 30.320 39.437 26.741 1.00 0.00 C ATOM 614 O CYS A 41 30.145 39.800 27.910 1.00 0.00 O ATOM 615 CB CYS A 41 28.409 39.027 25.097 1.00 0.00 C ATOM 616 SG CYS A 41 27.384 37.837 24.173 1.00 0.00 S ATOM 0 H CYS A 41 27.803 37.771 27.283 1.00 0.00 H new ATOM 0 HA CYS A 41 30.059 37.766 25.467 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.752 39.694 25.654 1.00 0.00 H new ATOM 0 HB3 CYS A 41 28.957 39.642 24.384 1.00 0.00 H new ATOM 621 N GLY A 42 31.301 39.908 25.974 1.00 0.00 N ATOM 622 CA GLY A 42 32.313 40.873 26.389 1.00 0.00 C ATOM 623 C GLY A 42 31.929 42.300 26.014 1.00 0.00 C ATOM 624 O GLY A 42 31.195 42.963 26.740 1.00 0.00 O ATOM 0 H GLY A 42 31.416 39.614 25.004 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.456 40.807 27.468 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.267 40.620 25.925 1.00 0.00 H new ATOM 628 N VAL A 43 32.427 42.773 24.872 1.00 0.00 N ATOM 629 CA VAL A 43 32.264 44.137 24.355 1.00 0.00 C ATOM 630 C VAL A 43 31.904 44.121 22.860 1.00 0.00 C ATOM 631 O VAL A 43 32.076 43.084 22.213 1.00 0.00 O ATOM 632 CB VAL A 43 33.556 44.958 24.596 1.00 0.00 C ATOM 633 CG1 VAL A 43 33.858 45.093 26.091 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.788 44.357 23.902 1.00 0.00 C ATOM 0 H VAL A 43 32.984 42.188 24.249 1.00 0.00 H new ATOM 0 HA VAL A 43 31.442 44.611 24.892 1.00 0.00 H new ATOM 0 HB VAL A 43 33.361 45.938 24.161 1.00 0.00 H new ATOM 0 HG11 VAL A 43 34.770 45.674 26.227 1.00 0.00 H new ATOM 0 HG12 VAL A 43 33.029 45.599 26.586 1.00 0.00 H new ATOM 0 HG13 VAL A 43 33.990 44.103 26.526 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.660 44.977 24.108 1.00 0.00 H new ATOM 0 HG22 VAL A 43 34.962 43.349 24.278 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.617 44.318 22.826 1.00 0.00 H new ATOM 644 N PRO A 44 31.409 45.234 22.288 1.00 0.00 N ATOM 645 CA PRO A 44 31.218 45.413 20.849 1.00 0.00 C ATOM 646 C PRO A 44 32.455 45.108 19.995 1.00 0.00 C ATOM 647 O PRO A 44 33.589 45.390 20.387 1.00 0.00 O ATOM 648 CB PRO A 44 30.782 46.872 20.668 1.00 0.00 C ATOM 649 CG PRO A 44 30.094 47.203 21.990 1.00 0.00 C ATOM 650 CD PRO A 44 30.880 46.379 23.009 1.00 0.00 C ATOM 0 HA PRO A 44 30.476 44.696 20.498 1.00 0.00 H new ATOM 0 HB2 PRO A 44 31.634 47.526 20.484 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.104 46.987 19.822 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.141 48.269 22.212 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.040 46.926 21.976 1.00 0.00 H new ATOM 0 HD2 PRO A 44 31.685 46.968 23.447 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.237 46.059 23.829 1.00 0.00 H new ATOM 658 N ILE A 45 32.209 44.584 18.792 1.00 0.00 N ATOM 659 CA ILE A 45 33.231 44.104 17.839 1.00 0.00 C ATOM 660 C ILE A 45 34.156 45.185 17.265 1.00 0.00 C ATOM 661 O ILE A 45 35.188 44.866 16.676 1.00 0.00 O ATOM 662 CB ILE A 45 32.551 43.347 16.682 1.00 0.00 C ATOM 663 CG1 ILE A 45 31.679 44.261 15.785 1.00 0.00 C ATOM 664 CG2 ILE A 45 31.726 42.179 17.244 1.00 0.00 C ATOM 665 CD1 ILE A 45 32.404 44.765 14.527 1.00 0.00 C ATOM 0 H ILE A 45 31.260 44.475 18.435 1.00 0.00 H new ATOM 0 HA ILE A 45 33.877 43.449 18.424 1.00 0.00 H new ATOM 0 HB ILE A 45 33.341 42.962 16.037 1.00 0.00 H new ATOM 0 HG12 ILE A 45 30.785 43.714 15.484 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.346 45.118 16.370 1.00 0.00 H new ATOM 0 HG21 ILE A 45 31.246 41.645 16.424 1.00 0.00 H new ATOM 0 HG22 ILE A 45 32.382 41.498 17.786 1.00 0.00 H new ATOM 0 HG23 ILE A 45 30.964 42.565 17.921 1.00 0.00 H new ATOM 0 HD11 ILE A 45 31.731 45.398 13.949 1.00 0.00 H new ATOM 0 HD12 ILE A 45 33.282 45.340 14.819 1.00 0.00 H new ATOM 0 HD13 ILE A 45 32.713 43.914 13.920 1.00 0.00 H new