USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=5 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= 0.448 X(o=0.45,f=0) USER MOD Single : A 8 GLN : amide:sc= -0.205 K(o=-0.21,f=-4.6!) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -159:sc= 1.11 (180deg=0.387) USER MOD Single : A 24 HIS : no HD1:sc=-0.00581 X(o=-0.0058,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 0.958 (180deg=0.955) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= 0.386 (180deg=0.338) USER MOD Single : A 35 HIS : no HE2:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 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 28.269 19.729 25.339 1.00 0.00 N ATOM 76 CA ALA A 5 28.578 20.841 24.436 1.00 0.00 C ATOM 77 C ALA A 5 27.382 21.547 23.766 1.00 0.00 C ATOM 78 O ALA A 5 27.598 22.430 22.933 1.00 0.00 O ATOM 79 CB ALA A 5 29.629 20.392 23.420 1.00 0.00 C ATOM 0 HA ALA A 5 28.975 21.629 25.076 1.00 0.00 H new ATOM 0 HB1 ALA A 5 29.861 21.218 22.747 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.534 20.086 23.944 1.00 0.00 H new ATOM 0 HB3 ALA A 5 29.242 19.552 22.844 1.00 0.00 H new ATOM 85 N LYS A 6 26.132 21.217 24.118 1.00 0.00 N ATOM 86 CA LYS A 6 24.923 21.822 23.532 1.00 0.00 C ATOM 87 C LYS A 6 24.101 22.627 24.543 1.00 0.00 C ATOM 88 O LYS A 6 23.025 23.109 24.193 1.00 0.00 O ATOM 89 CB LYS A 6 24.106 20.746 22.785 1.00 0.00 C ATOM 90 CG LYS A 6 24.552 20.512 21.331 1.00 0.00 C ATOM 91 CD LYS A 6 25.678 19.484 21.237 1.00 0.00 C ATOM 92 CE LYS A 6 26.149 19.219 19.800 1.00 0.00 C ATOM 93 NZ LYS A 6 25.132 18.515 18.985 1.00 0.00 N1+ ATOM 0 H LYS A 6 25.927 20.513 24.827 1.00 0.00 H new ATOM 0 HA LYS A 6 25.236 22.565 22.799 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.179 19.806 23.331 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.055 21.036 22.789 1.00 0.00 H new ATOM 0 HG2 LYS A 6 23.701 20.173 20.741 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.885 21.455 20.897 1.00 0.00 H new ATOM 0 HD2 LYS A 6 26.525 19.829 21.830 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.341 18.546 21.679 1.00 0.00 H new ATOM 0 HE2 LYS A 6 26.398 20.167 19.323 1.00 0.00 H new ATOM 0 HE3 LYS A 6 27.063 18.625 19.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 25.502 18.362 18.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 24.912 17.597 19.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 24.268 19.091 18.935 1.00 0.00 H new ATOM 107 N ASN A 7 24.618 22.840 25.761 1.00 0.00 N ATOM 108 CA ASN A 7 24.012 23.773 26.737 1.00 0.00 C ATOM 109 C ASN A 7 25.004 24.768 27.364 1.00 0.00 C ATOM 110 O ASN A 7 24.642 25.523 28.266 1.00 0.00 O ATOM 111 CB ASN A 7 23.239 23.038 27.858 1.00 0.00 C ATOM 112 CG ASN A 7 22.113 22.094 27.469 1.00 0.00 C ATOM 113 OD1 ASN A 7 21.759 21.207 28.232 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.455 22.266 26.353 1.00 0.00 N ATOM 0 H ASN A 7 25.461 22.377 26.101 1.00 0.00 H new ATOM 0 HA ASN A 7 23.310 24.354 26.139 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.963 22.467 28.439 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.822 23.794 28.523 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.661 21.665 26.131 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.735 23.001 25.704 1.00 0.00 H new ATOM 121 N GLN A 8 26.244 24.752 26.893 1.00 0.00 N ATOM 122 CA GLN A 8 27.340 25.626 27.272 1.00 0.00 C ATOM 123 C GLN A 8 28.070 26.151 26.027 1.00 0.00 C ATOM 124 O GLN A 8 29.275 26.363 26.056 1.00 0.00 O ATOM 125 CB GLN A 8 28.265 24.907 28.262 1.00 0.00 C ATOM 126 CG GLN A 8 28.865 23.575 27.764 1.00 0.00 C ATOM 127 CD GLN A 8 27.847 22.474 27.978 1.00 0.00 C ATOM 128 OE1 GLN A 8 27.128 22.045 27.078 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.616 22.138 29.223 1.00 0.00 N ATOM 0 H GLN A 8 26.528 24.077 26.183 1.00 0.00 H new ATOM 0 HA GLN A 8 26.950 26.505 27.786 1.00 0.00 H new ATOM 0 HB2 GLN A 8 29.083 25.579 28.522 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.708 24.714 29.179 1.00 0.00 H new ATOM 0 HG2 GLN A 8 29.125 23.649 26.708 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.785 23.350 28.304 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.215 22.496 29.967 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.838 21.519 29.448 1.00 0.00 H new ATOM 138 N PHE A 9 27.368 26.277 24.893 1.00 0.00 N ATOM 139 CA PHE A 9 27.905 26.817 23.632 1.00 0.00 C ATOM 140 C PHE A 9 29.041 25.974 23.029 1.00 0.00 C ATOM 141 O PHE A 9 29.620 26.341 22.007 1.00 0.00 O ATOM 142 CB PHE A 9 28.309 28.292 23.843 1.00 0.00 C ATOM 143 CG PHE A 9 27.271 29.082 24.632 1.00 0.00 C ATOM 144 CD1 PHE A 9 26.113 29.550 23.983 1.00 0.00 C ATOM 145 CD2 PHE A 9 27.393 29.223 26.031 1.00 0.00 C ATOM 146 CE1 PHE A 9 25.084 30.148 24.728 1.00 0.00 C ATOM 147 CE2 PHE A 9 26.358 29.818 26.775 1.00 0.00 C ATOM 148 CZ PHE A 9 25.204 30.281 26.122 1.00 0.00 C ATOM 0 H PHE A 9 26.389 26.001 24.823 1.00 0.00 H new ATOM 0 HA PHE A 9 27.113 26.766 22.884 1.00 0.00 H new ATOM 0 HB2 PHE A 9 29.264 28.331 24.367 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.459 28.765 22.873 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.016 29.449 22.912 1.00 0.00 H new ATOM 0 HD2 PHE A 9 28.284 28.873 26.532 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.197 30.507 24.228 1.00 0.00 H new ATOM 0 HE2 PHE A 9 26.451 29.919 27.846 1.00 0.00 H new ATOM 0 HZ PHE A 9 24.409 30.739 26.691 1.00 0.00 H new ATOM 158 N GLY A 10 29.327 24.817 23.631 1.00 0.00 N ATOM 159 CA GLY A 10 30.519 24.012 23.360 1.00 0.00 C ATOM 160 C GLY A 10 31.832 24.597 23.903 1.00 0.00 C ATOM 161 O GLY A 10 32.867 24.397 23.266 1.00 0.00 O ATOM 0 H GLY A 10 28.720 24.404 24.339 1.00 0.00 H new ATOM 0 HA2 GLY A 10 30.375 23.020 23.789 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.614 23.882 22.282 1.00 0.00 H new ATOM 165 N CYS A 11 31.779 25.323 25.029 1.00 0.00 N ATOM 166 CA CYS A 11 32.914 25.787 25.833 1.00 0.00 C ATOM 167 C CYS A 11 32.697 25.547 27.337 1.00 0.00 C ATOM 168 O CYS A 11 31.611 25.757 27.875 1.00 0.00 O ATOM 169 CB CYS A 11 33.240 27.246 25.508 1.00 0.00 C ATOM 170 SG CYS A 11 31.967 28.455 25.934 1.00 0.00 S ATOM 0 H CYS A 11 30.887 25.619 25.425 1.00 0.00 H new ATOM 0 HA CYS A 11 33.785 25.190 25.564 1.00 0.00 H new ATOM 0 HB2 CYS A 11 34.159 27.517 26.028 1.00 0.00 H new ATOM 0 HB3 CYS A 11 33.443 27.323 24.440 1.00 0.00 H new ATOM 175 N PHE A 12 33.752 25.117 28.034 1.00 0.00 N ATOM 176 CA PHE A 12 33.732 24.962 29.498 1.00 0.00 C ATOM 177 C PHE A 12 35.121 25.120 30.128 1.00 0.00 C ATOM 178 O PHE A 12 36.092 25.385 29.419 1.00 0.00 O ATOM 179 CB PHE A 12 33.021 23.649 29.899 1.00 0.00 C ATOM 180 CG PHE A 12 33.649 22.277 29.673 1.00 0.00 C ATOM 181 CD1 PHE A 12 32.848 21.154 29.965 1.00 0.00 C ATOM 182 CD2 PHE A 12 34.976 22.075 29.239 1.00 0.00 C ATOM 183 CE1 PHE A 12 33.361 19.854 29.848 1.00 0.00 C ATOM 184 CE2 PHE A 12 35.499 20.771 29.146 1.00 0.00 C ATOM 185 CZ PHE A 12 34.696 19.661 29.456 1.00 0.00 C ATOM 0 H PHE A 12 34.643 24.866 27.605 1.00 0.00 H new ATOM 0 HA PHE A 12 33.145 25.781 29.912 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.807 23.723 30.965 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.062 23.643 29.381 1.00 0.00 H new ATOM 0 HD1 PHE A 12 31.826 21.297 30.283 1.00 0.00 H new ATOM 0 HD2 PHE A 12 35.592 22.923 28.977 1.00 0.00 H new ATOM 0 HE1 PHE A 12 32.731 19.003 30.059 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.523 20.624 28.835 1.00 0.00 H new ATOM 0 HZ PHE A 12 35.104 18.663 29.393 1.00 0.00 H new ATOM 195 N ALA A 13 35.223 24.977 31.456 1.00 0.00 N ATOM 196 CA ALA A 13 36.487 24.926 32.207 1.00 0.00 C ATOM 197 C ALA A 13 37.453 26.101 31.919 1.00 0.00 C ATOM 198 O ALA A 13 38.678 25.942 31.883 1.00 0.00 O ATOM 199 CB ALA A 13 37.116 23.537 32.037 1.00 0.00 C ATOM 0 H ALA A 13 34.403 24.891 32.057 1.00 0.00 H new ATOM 0 HA ALA A 13 36.258 25.072 33.263 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.054 23.492 32.591 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.432 22.779 32.418 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.310 23.352 30.980 1.00 0.00 H new ATOM 205 N ASN A 14 36.872 27.283 31.693 1.00 0.00 N ATOM 206 CA ASN A 14 37.523 28.534 31.288 1.00 0.00 C ATOM 207 C ASN A 14 38.291 28.475 29.939 1.00 0.00 C ATOM 208 O ASN A 14 39.205 29.276 29.737 1.00 0.00 O ATOM 209 CB ASN A 14 38.336 29.134 32.457 1.00 0.00 C ATOM 210 CG ASN A 14 37.559 29.475 33.700 1.00 0.00 C ATOM 211 OD1 ASN A 14 36.357 29.297 33.832 1.00 0.00 O ATOM 212 ND2 ASN A 14 38.252 30.011 34.667 1.00 0.00 N ATOM 0 H ASN A 14 35.864 27.400 31.795 1.00 0.00 H new ATOM 0 HA ASN A 14 36.719 29.234 31.059 1.00 0.00 H new ATOM 0 HB2 ASN A 14 39.121 28.427 32.727 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.830 30.039 32.102 1.00 0.00 H new ATOM 0 HD21 ASN A 14 37.791 30.282 35.535 1.00 0.00 H new ATOM 0 HD22 ASN A 14 39.255 30.159 34.555 1.00 0.00 H new ATOM 219 N VAL A 15 37.943 27.575 29.001 1.00 0.00 N ATOM 220 CA VAL A 15 38.654 27.409 27.713 1.00 0.00 C ATOM 221 C VAL A 15 37.845 28.082 26.592 1.00 0.00 C ATOM 222 O VAL A 15 36.630 28.241 26.702 1.00 0.00 O ATOM 223 CB VAL A 15 38.935 25.909 27.441 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.851 25.638 26.238 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.593 25.209 28.639 1.00 0.00 C ATOM 0 H VAL A 15 37.155 26.937 29.113 1.00 0.00 H new ATOM 0 HA VAL A 15 39.626 27.901 27.754 1.00 0.00 H new ATOM 0 HB VAL A 15 37.940 25.513 27.238 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.992 24.563 26.123 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.394 26.043 25.335 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.817 26.116 26.401 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.768 24.161 28.397 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.543 25.693 28.866 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.935 25.276 29.506 1.00 0.00 H new ATOM 235 N ASP A 16 38.484 28.443 25.479 1.00 0.00 N ATOM 236 CA ASP A 16 37.838 28.971 24.261 1.00 0.00 C ATOM 237 C ASP A 16 37.813 27.878 23.214 1.00 0.00 C ATOM 238 O ASP A 16 38.335 27.945 22.101 1.00 0.00 O ATOM 239 CB ASP A 16 38.482 30.287 23.799 1.00 0.00 C ATOM 240 CG ASP A 16 37.805 30.895 22.562 1.00 0.00 C ATOM 241 OD1 ASP A 16 38.532 31.400 21.670 1.00 0.00 O ATOM 242 OD2 ASP A 16 36.550 30.944 22.515 1.00 0.00 O1- ATOM 0 H ASP A 16 39.498 28.377 25.390 1.00 0.00 H new ATOM 0 HA ASP A 16 36.803 29.246 24.467 1.00 0.00 H new ATOM 0 HB2 ASP A 16 38.445 31.008 24.616 1.00 0.00 H new ATOM 0 HB3 ASP A 16 39.535 30.110 23.578 1.00 0.00 H new ATOM 247 N VAL A 17 37.191 26.816 23.688 1.00 0.00 N ATOM 248 CA VAL A 17 36.940 25.554 23.041 1.00 0.00 C ATOM 249 C VAL A 17 36.231 25.760 21.688 1.00 0.00 C ATOM 250 O VAL A 17 35.546 26.764 21.460 1.00 0.00 O ATOM 251 CB VAL A 17 36.059 24.765 24.012 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.933 23.298 23.561 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.456 24.697 25.474 1.00 0.00 C ATOM 0 H VAL A 17 36.812 26.823 24.635 1.00 0.00 H new ATOM 0 HA VAL A 17 37.866 25.023 22.820 1.00 0.00 H new ATOM 0 HB VAL A 17 35.141 25.351 23.967 1.00 0.00 H new ATOM 0 HG11 VAL A 17 35.303 22.754 24.264 1.00 0.00 H new ATOM 0 HG12 VAL A 17 35.485 23.260 22.568 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.922 22.840 23.531 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.726 24.101 26.022 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.440 24.237 25.563 1.00 0.00 H new ATOM 0 HG23 VAL A 17 36.487 25.704 25.890 1.00 0.00 H new ATOM 263 N LYS A 18 36.380 24.781 20.791 1.00 0.00 N ATOM 264 CA LYS A 18 35.988 24.818 19.367 1.00 0.00 C ATOM 265 C LYS A 18 34.489 25.018 19.089 1.00 0.00 C ATOM 266 O LYS A 18 34.128 25.264 17.936 1.00 0.00 O ATOM 267 CB LYS A 18 36.518 23.556 18.662 1.00 0.00 C ATOM 268 CG LYS A 18 38.050 23.406 18.694 1.00 0.00 C ATOM 269 CD LYS A 18 38.799 24.428 17.830 1.00 0.00 C ATOM 270 CE LYS A 18 40.303 24.150 17.877 1.00 0.00 C ATOM 271 NZ LYS A 18 41.071 25.203 17.177 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.801 23.888 21.047 1.00 0.00 H new ATOM 0 HA LYS A 18 36.448 25.718 18.958 1.00 0.00 H new ATOM 0 HB2 LYS A 18 36.069 22.679 19.128 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.188 23.569 17.623 1.00 0.00 H new ATOM 0 HG2 LYS A 18 38.392 23.499 19.725 1.00 0.00 H new ATOM 0 HG3 LYS A 18 38.313 22.402 18.360 1.00 0.00 H new ATOM 0 HD2 LYS A 18 38.443 24.377 16.801 1.00 0.00 H new ATOM 0 HD3 LYS A 18 38.596 25.437 18.188 1.00 0.00 H new ATOM 0 HE2 LYS A 18 40.630 24.088 18.915 1.00 0.00 H new ATOM 0 HE3 LYS A 18 40.510 23.182 17.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 42.086 24.984 17.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 40.775 25.244 16.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 40.892 26.122 17.630 1.00 0.00 H new ATOM 285 N GLY A 19 33.624 24.981 20.106 1.00 0.00 N ATOM 286 CA GLY A 19 32.221 25.395 19.985 1.00 0.00 C ATOM 287 C GLY A 19 32.044 26.900 19.723 1.00 0.00 C ATOM 288 O GLY A 19 30.990 27.307 19.235 1.00 0.00 O ATOM 0 H GLY A 19 33.877 24.662 21.041 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.755 24.836 19.174 1.00 0.00 H new ATOM 0 HA3 GLY A 19 31.692 25.129 20.900 1.00 0.00 H new ATOM 292 N ASP A 20 33.082 27.707 19.976 1.00 0.00 N ATOM 293 CA ASP A 20 33.177 29.148 19.704 1.00 0.00 C ATOM 294 C ASP A 20 31.968 29.964 20.189 1.00 0.00 C ATOM 295 O ASP A 20 31.044 30.267 19.421 1.00 0.00 O ATOM 296 CB ASP A 20 33.441 29.414 18.221 1.00 0.00 C ATOM 297 CG ASP A 20 34.759 28.834 17.697 1.00 0.00 C ATOM 298 OD1 ASP A 20 34.753 28.319 16.548 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.815 28.977 18.356 1.00 0.00 O1- ATOM 0 H ASP A 20 33.935 27.347 20.405 1.00 0.00 H new ATOM 0 HA ASP A 20 34.027 29.494 20.292 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.619 28.999 17.638 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.440 30.491 18.052 1.00 0.00 H new ATOM 304 N CYS A 21 31.989 30.395 21.452 1.00 0.00 N ATOM 305 CA CYS A 21 30.945 31.281 21.986 1.00 0.00 C ATOM 306 C CYS A 21 30.809 32.607 21.210 1.00 0.00 C ATOM 307 O CYS A 21 29.747 33.238 21.223 1.00 0.00 O ATOM 308 CB CYS A 21 31.195 31.543 23.467 1.00 0.00 C ATOM 309 SG CYS A 21 29.827 32.411 24.276 1.00 0.00 S ATOM 0 H CYS A 21 32.714 30.147 22.125 1.00 0.00 H new ATOM 0 HA CYS A 21 29.995 30.763 21.859 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.365 30.593 23.974 1.00 0.00 H new ATOM 0 HB3 CYS A 21 32.106 32.131 23.577 1.00 0.00 H new ATOM 314 N LYS A 22 31.856 32.995 20.469 1.00 0.00 N ATOM 315 CA LYS A 22 31.854 34.063 19.457 1.00 0.00 C ATOM 316 C LYS A 22 30.545 34.067 18.654 1.00 0.00 C ATOM 317 O LYS A 22 29.949 35.130 18.512 1.00 0.00 O ATOM 318 CB LYS A 22 33.053 33.825 18.512 1.00 0.00 C ATOM 319 CG LYS A 22 33.214 34.853 17.372 1.00 0.00 C ATOM 320 CD LYS A 22 33.972 36.131 17.759 1.00 0.00 C ATOM 321 CE LYS A 22 35.469 35.832 17.919 1.00 0.00 C ATOM 322 NZ LYS A 22 36.280 37.059 18.096 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.770 32.553 20.562 1.00 0.00 H new ATOM 0 HA LYS A 22 31.937 35.032 19.950 1.00 0.00 H new ATOM 0 HB2 LYS A 22 33.967 33.821 19.106 1.00 0.00 H new ATOM 0 HB3 LYS A 22 32.955 32.833 18.072 1.00 0.00 H new ATOM 0 HG2 LYS A 22 33.735 34.376 16.542 1.00 0.00 H new ATOM 0 HG3 LYS A 22 32.224 35.130 17.009 1.00 0.00 H new ATOM 0 HD2 LYS A 22 33.826 36.895 16.995 1.00 0.00 H new ATOM 0 HD3 LYS A 22 33.572 36.532 18.691 1.00 0.00 H new ATOM 0 HE2 LYS A 22 35.615 35.177 18.778 1.00 0.00 H new ATOM 0 HE3 LYS A 22 35.823 35.290 17.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.270 36.860 17.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 35.912 37.810 17.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.228 37.369 19.087 1.00 0.00 H new ATOM 336 N ARG A 23 30.052 32.902 18.204 1.00 0.00 N ATOM 337 CA ARG A 23 28.832 32.753 17.380 1.00 0.00 C ATOM 338 C ARG A 23 27.520 33.067 18.101 1.00 0.00 C ATOM 339 O ARG A 23 26.596 33.586 17.474 1.00 0.00 O ATOM 340 CB ARG A 23 28.773 31.322 16.826 1.00 0.00 C ATOM 341 CG ARG A 23 29.985 30.962 15.955 1.00 0.00 C ATOM 342 CD ARG A 23 29.812 29.589 15.302 1.00 0.00 C ATOM 343 NE ARG A 23 29.799 28.498 16.291 1.00 0.00 N ATOM 344 CZ ARG A 23 29.040 27.418 16.300 1.00 0.00 C ATOM 345 NH1 ARG A 23 28.100 27.148 15.441 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 29.219 26.536 17.225 1.00 0.00 N ATOM 0 H ARG A 23 30.501 32.009 18.407 1.00 0.00 H new ATOM 0 HA ARG A 23 28.917 33.496 16.587 1.00 0.00 H new ATOM 0 HB2 ARG A 23 28.709 30.620 17.657 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.863 31.204 16.238 1.00 0.00 H new ATOM 0 HG2 ARG A 23 30.119 31.720 15.183 1.00 0.00 H new ATOM 0 HG3 ARG A 23 30.888 30.966 16.565 1.00 0.00 H new ATOM 0 HD2 ARG A 23 28.881 29.573 14.735 1.00 0.00 H new ATOM 0 HD3 ARG A 23 30.621 29.423 14.591 1.00 0.00 H new ATOM 0 HE ARG A 23 30.458 28.588 17.065 1.00 0.00 H new ATOM 0 HH11 ARG A 23 27.901 27.799 14.682 1.00 0.00 H new ATOM 0 HH12 ARG A 23 27.563 26.285 15.527 1.00 0.00 H new ATOM 0 HH21 ARG A 23 29.938 26.679 17.934 1.00 0.00 H new ATOM 0 HH22 ARG A 23 28.641 25.696 17.247 1.00 0.00 H new ATOM 360 N HIS A 24 27.451 32.813 19.404 1.00 0.00 N ATOM 361 CA HIS A 24 26.332 33.222 20.264 1.00 0.00 C ATOM 362 C HIS A 24 26.366 34.731 20.517 1.00 0.00 C ATOM 363 O HIS A 24 25.367 35.417 20.296 1.00 0.00 O ATOM 364 CB HIS A 24 26.372 32.402 21.563 1.00 0.00 C ATOM 365 CG HIS A 24 25.526 32.945 22.688 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.128 32.923 22.760 1.00 0.00 N ATOM 367 CD2 HIS A 24 26.022 33.472 23.843 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.823 33.389 23.987 1.00 0.00 C ATOM 369 NE2 HIS A 24 24.938 33.749 24.642 1.00 0.00 N ATOM 0 H HIS A 24 28.181 32.308 19.906 1.00 0.00 H new ATOM 0 HA HIS A 24 25.384 33.018 19.766 1.00 0.00 H new ATOM 0 HB2 HIS A 24 26.047 31.385 21.343 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.406 32.340 21.904 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.062 33.639 24.083 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.823 33.462 24.387 1.00 0.00 H new ATOM 0 HE2 HIS A 24 24.975 34.159 25.575 1.00 0.00 H new ATOM 377 N CYS A 25 27.520 35.288 20.888 1.00 0.00 N ATOM 378 CA CYS A 25 27.640 36.731 21.122 1.00 0.00 C ATOM 379 C CYS A 25 27.614 37.559 19.818 1.00 0.00 C ATOM 380 O CYS A 25 27.220 38.724 19.851 1.00 0.00 O ATOM 381 CB CYS A 25 28.850 36.999 22.022 1.00 0.00 C ATOM 382 SG CYS A 25 28.554 36.598 23.768 1.00 0.00 S ATOM 0 H CYS A 25 28.384 34.765 21.033 1.00 0.00 H new ATOM 0 HA CYS A 25 26.755 37.080 21.654 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.697 36.416 21.662 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.128 38.050 21.940 1.00 0.00 H new ATOM 387 N LYS A 26 27.887 36.957 18.648 1.00 0.00 N ATOM 388 CA LYS A 26 27.713 37.557 17.306 1.00 0.00 C ATOM 389 C LYS A 26 26.272 38.010 17.064 1.00 0.00 C ATOM 390 O LYS A 26 26.066 39.053 16.446 1.00 0.00 O ATOM 391 CB LYS A 26 28.145 36.540 16.227 1.00 0.00 C ATOM 392 CG LYS A 26 27.968 36.950 14.750 1.00 0.00 C ATOM 393 CD LYS A 26 29.025 37.923 14.214 1.00 0.00 C ATOM 394 CE LYS A 26 28.740 39.382 14.577 1.00 0.00 C ATOM 395 NZ LYS A 26 29.826 40.268 14.110 1.00 0.00 N1+ ATOM 0 H LYS A 26 28.248 36.004 18.605 1.00 0.00 H new ATOM 0 HA LYS A 26 28.343 38.445 17.248 1.00 0.00 H new ATOM 0 HB2 LYS A 26 29.197 36.306 16.387 1.00 0.00 H new ATOM 0 HB3 LYS A 26 27.585 35.619 16.390 1.00 0.00 H new ATOM 0 HG2 LYS A 26 27.980 36.050 14.135 1.00 0.00 H new ATOM 0 HG3 LYS A 26 26.984 37.404 14.631 1.00 0.00 H new ATOM 0 HD2 LYS A 26 30.002 37.641 14.608 1.00 0.00 H new ATOM 0 HD3 LYS A 26 29.079 37.829 13.129 1.00 0.00 H new ATOM 0 HE2 LYS A 26 27.795 39.693 14.131 1.00 0.00 H new ATOM 0 HE3 LYS A 26 28.629 39.476 15.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.599 41.253 14.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.719 39.994 14.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 29.926 40.181 13.078 1.00 0.00 H new ATOM 409 N ALA A 27 25.286 37.301 17.618 1.00 0.00 N ATOM 410 CA ALA A 27 23.876 37.701 17.575 1.00 0.00 C ATOM 411 C ALA A 27 23.611 39.057 18.268 1.00 0.00 C ATOM 412 O ALA A 27 22.683 39.778 17.895 1.00 0.00 O ATOM 413 CB ALA A 27 23.064 36.586 18.237 1.00 0.00 C ATOM 0 H ALA A 27 25.445 36.424 18.114 1.00 0.00 H new ATOM 0 HA ALA A 27 23.580 37.843 16.536 1.00 0.00 H new ATOM 0 HB1 ALA A 27 22.006 36.849 18.224 1.00 0.00 H new ATOM 0 HB2 ALA A 27 23.213 35.654 17.691 1.00 0.00 H new ATOM 0 HB3 ALA A 27 23.393 36.459 19.268 1.00 0.00 H new ATOM 419 N GLU A 28 24.462 39.421 19.234 1.00 0.00 N ATOM 420 CA GLU A 28 24.475 40.708 19.944 1.00 0.00 C ATOM 421 C GLU A 28 25.548 41.681 19.395 1.00 0.00 C ATOM 422 O GLU A 28 25.707 42.786 19.916 1.00 0.00 O ATOM 423 CB GLU A 28 24.672 40.469 21.460 1.00 0.00 C ATOM 424 CG GLU A 28 23.769 39.377 22.080 1.00 0.00 C ATOM 425 CD GLU A 28 23.198 39.790 23.448 1.00 0.00 C ATOM 426 OE1 GLU A 28 22.461 40.803 23.495 1.00 0.00 O ATOM 427 OE2 GLU A 28 23.464 39.125 24.478 1.00 0.00 O1- ATOM 0 H GLU A 28 25.198 38.795 19.559 1.00 0.00 H new ATOM 0 HA GLU A 28 23.510 41.186 19.775 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.713 40.199 21.636 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.492 41.407 21.985 1.00 0.00 H new ATOM 0 HG2 GLU A 28 22.947 39.159 21.398 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.342 38.457 22.192 1.00 0.00 H new ATOM 434 N ASP A 29 26.280 41.279 18.347 1.00 0.00 N ATOM 435 CA ASP A 29 27.489 41.911 17.787 1.00 0.00 C ATOM 436 C ASP A 29 28.641 42.085 18.800 1.00 0.00 C ATOM 437 O ASP A 29 29.428 43.031 18.722 1.00 0.00 O ATOM 438 CB ASP A 29 27.143 43.163 16.961 1.00 0.00 C ATOM 439 CG ASP A 29 28.200 43.480 15.894 1.00 0.00 C ATOM 440 OD1 ASP A 29 28.577 42.578 15.107 1.00 0.00 O ATOM 441 OD2 ASP A 29 28.573 44.662 15.730 1.00 0.00 O1- ATOM 0 H ASP A 29 26.025 40.439 17.827 1.00 0.00 H new ATOM 0 HA ASP A 29 27.914 41.203 17.076 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.177 43.019 16.478 1.00 0.00 H new ATOM 0 HB3 ASP A 29 27.040 44.018 17.630 1.00 0.00 H new ATOM 446 N LYS A 30 28.740 41.157 19.765 1.00 0.00 N ATOM 447 CA LYS A 30 29.751 41.144 20.837 1.00 0.00 C ATOM 448 C LYS A 30 30.745 39.979 20.725 1.00 0.00 C ATOM 449 O LYS A 30 30.466 38.958 20.096 1.00 0.00 O ATOM 450 CB LYS A 30 29.079 41.060 22.218 1.00 0.00 C ATOM 451 CG LYS A 30 28.071 42.153 22.558 1.00 0.00 C ATOM 452 CD LYS A 30 28.719 43.538 22.666 1.00 0.00 C ATOM 453 CE LYS A 30 27.631 44.588 22.876 1.00 0.00 C ATOM 454 NZ LYS A 30 26.812 44.762 21.654 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.097 40.368 19.823 1.00 0.00 H new ATOM 0 HA LYS A 30 30.303 42.077 20.724 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.574 40.097 22.293 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.861 41.070 22.978 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.295 42.177 21.793 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.581 41.910 23.501 1.00 0.00 H new ATOM 0 HD2 LYS A 30 29.425 43.558 23.496 1.00 0.00 H new ATOM 0 HD3 LYS A 30 29.285 43.759 21.761 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.991 44.291 23.707 1.00 0.00 H new ATOM 0 HE3 LYS A 30 28.088 45.539 23.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 26.196 45.592 21.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.437 44.901 20.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 26.228 43.915 21.504 1.00 0.00 H new ATOM 468 N GLU A 31 31.882 40.106 21.403 1.00 0.00 N ATOM 469 CA GLU A 31 32.838 39.013 21.649 1.00 0.00 C ATOM 470 C GLU A 31 32.225 38.013 22.644 1.00 0.00 C ATOM 471 O GLU A 31 31.467 38.426 23.521 1.00 0.00 O ATOM 472 CB GLU A 31 34.136 39.573 22.253 1.00 0.00 C ATOM 473 CG GLU A 31 34.989 40.401 21.276 1.00 0.00 C ATOM 474 CD GLU A 31 35.684 39.531 20.220 1.00 0.00 C ATOM 475 OE1 GLU A 31 36.169 38.423 20.554 1.00 0.00 O ATOM 476 OE2 GLU A 31 35.756 39.924 19.033 1.00 0.00 O1- ATOM 0 H GLU A 31 32.179 40.993 21.810 1.00 0.00 H new ATOM 0 HA GLU A 31 33.058 38.518 20.703 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.883 40.195 23.112 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.736 38.743 22.626 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.356 41.135 20.778 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.741 40.957 21.836 1.00 0.00 H new ATOM 483 N GLY A 32 32.563 36.724 22.541 1.00 0.00 N ATOM 484 CA GLY A 32 32.032 35.646 23.388 1.00 0.00 C ATOM 485 C GLY A 32 33.106 34.992 24.257 1.00 0.00 C ATOM 486 O GLY A 32 33.969 34.276 23.734 1.00 0.00 O ATOM 0 H GLY A 32 33.232 36.390 21.847 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.247 36.047 24.029 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.571 34.887 22.756 1.00 0.00 H new ATOM 490 N ILE A 33 33.050 35.221 25.575 1.00 0.00 N ATOM 491 CA ILE A 33 34.068 34.804 26.552 1.00 0.00 C ATOM 492 C ILE A 33 33.531 33.798 27.583 1.00 0.00 C ATOM 493 O ILE A 33 32.641 34.066 28.393 1.00 0.00 O ATOM 494 CB ILE A 33 34.863 36.000 27.142 1.00 0.00 C ATOM 495 CG1 ILE A 33 34.048 37.233 27.594 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.854 36.488 26.066 1.00 0.00 C ATOM 497 CD1 ILE A 33 33.348 37.085 28.946 1.00 0.00 C ATOM 0 H ILE A 33 32.270 35.718 26.006 1.00 0.00 H new ATOM 0 HA ILE A 33 34.820 34.237 26.003 1.00 0.00 H new ATOM 0 HB ILE A 33 35.321 35.603 28.048 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.715 38.094 27.639 1.00 0.00 H new ATOM 0 HG13 ILE A 33 33.297 37.451 26.835 1.00 0.00 H new ATOM 0 HG21 ILE A 33 36.427 37.330 26.454 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.533 35.677 25.802 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.303 36.802 25.180 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.803 38.001 29.176 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.651 36.248 28.905 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.091 36.901 29.722 1.00 0.00 H new ATOM 509 N CYS A 34 34.076 32.584 27.541 1.00 0.00 N ATOM 510 CA CYS A 34 33.640 31.479 28.387 1.00 0.00 C ATOM 511 C CYS A 34 34.382 31.472 29.727 1.00 0.00 C ATOM 512 O CYS A 34 35.404 30.796 29.867 1.00 0.00 O ATOM 513 CB CYS A 34 33.785 30.153 27.630 1.00 0.00 C ATOM 514 SG CYS A 34 33.036 30.174 25.987 1.00 0.00 S ATOM 0 H CYS A 34 34.840 32.339 26.912 1.00 0.00 H new ATOM 0 HA CYS A 34 32.585 31.613 28.626 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.844 29.912 27.535 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.329 29.357 28.218 1.00 0.00 H new ATOM 519 N HIS A 35 33.882 32.212 30.726 1.00 0.00 N ATOM 520 CA HIS A 35 34.364 32.084 32.111 1.00 0.00 C ATOM 521 C HIS A 35 33.626 30.944 32.833 1.00 0.00 C ATOM 522 O HIS A 35 32.878 31.148 33.789 1.00 0.00 O ATOM 523 CB HIS A 35 34.425 33.432 32.843 1.00 0.00 C ATOM 524 CG HIS A 35 33.137 34.165 33.126 1.00 0.00 C ATOM 525 ND1 HIS A 35 32.480 34.163 34.362 1.00 0.00 N ATOM 526 CD2 HIS A 35 32.625 35.179 32.371 1.00 0.00 C ATOM 527 CE1 HIS A 35 31.578 35.155 34.315 1.00 0.00 C ATOM 528 NE2 HIS A 35 31.655 35.788 33.135 1.00 0.00 N ATOM 0 H HIS A 35 33.144 32.906 30.602 1.00 0.00 H new ATOM 0 HA HIS A 35 35.410 31.779 32.104 1.00 0.00 H new ATOM 0 HB2 HIS A 35 34.927 33.267 33.796 1.00 0.00 H new ATOM 0 HB3 HIS A 35 35.061 34.096 32.258 1.00 0.00 H new ATOM 0 HD1 HIS A 35 32.653 33.532 35.144 1.00 0.00 H new ATOM 0 HD2 HIS A 35 32.923 35.451 31.369 1.00 0.00 H new ATOM 0 HE1 HIS A 35 30.891 35.407 35.110 1.00 0.00 H new ATOM 536 N GLY A 36 33.808 29.734 32.302 1.00 0.00 N ATOM 537 CA GLY A 36 33.069 28.519 32.652 1.00 0.00 C ATOM 538 C GLY A 36 31.938 28.217 31.662 1.00 0.00 C ATOM 539 O GLY A 36 31.819 28.878 30.628 1.00 0.00 O ATOM 0 H GLY A 36 34.509 29.566 31.581 1.00 0.00 H new ATOM 0 HA2 GLY A 36 33.757 27.674 32.682 1.00 0.00 H new ATOM 0 HA3 GLY A 36 32.652 28.626 33.654 1.00 0.00 H new ATOM 543 N THR A 37 31.121 27.206 31.969 1.00 0.00 N ATOM 544 CA THR A 37 29.992 26.748 31.131 1.00 0.00 C ATOM 545 C THR A 37 28.966 27.838 30.805 1.00 0.00 C ATOM 546 O THR A 37 28.383 27.839 29.718 1.00 0.00 O ATOM 547 CB THR A 37 29.228 25.602 31.815 1.00 0.00 C ATOM 548 OG1 THR A 37 28.871 25.939 33.142 1.00 0.00 O ATOM 549 CG2 THR A 37 30.033 24.302 31.855 1.00 0.00 C ATOM 0 H THR A 37 31.223 26.665 32.828 1.00 0.00 H new ATOM 0 HA THR A 37 30.461 26.427 30.201 1.00 0.00 H new ATOM 0 HB THR A 37 28.333 25.447 31.212 1.00 0.00 H new ATOM 0 HG1 THR A 37 28.385 25.192 33.550 1.00 0.00 H new ATOM 0 HG21 THR A 37 29.447 23.526 32.348 1.00 0.00 H new ATOM 0 HG22 THR A 37 30.268 23.988 30.838 1.00 0.00 H new ATOM 0 HG23 THR A 37 30.959 24.464 32.407 1.00 0.00 H new ATOM 557 N LYS A 38 28.739 28.793 31.714 1.00 0.00 N ATOM 558 CA LYS A 38 27.901 29.967 31.456 1.00 0.00 C ATOM 559 C LYS A 38 28.737 31.057 30.795 1.00 0.00 C ATOM 560 O LYS A 38 29.264 31.956 31.458 1.00 0.00 O ATOM 561 CB LYS A 38 27.202 30.459 32.729 1.00 0.00 C ATOM 562 CG LYS A 38 26.349 29.415 33.470 1.00 0.00 C ATOM 563 CD LYS A 38 25.256 28.786 32.597 1.00 0.00 C ATOM 564 CE LYS A 38 24.272 28.017 33.483 1.00 0.00 C ATOM 565 NZ LYS A 38 23.254 27.316 32.671 1.00 0.00 N1+ ATOM 0 H LYS A 38 29.134 28.772 32.654 1.00 0.00 H new ATOM 0 HA LYS A 38 27.103 29.685 30.769 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.961 30.834 33.416 1.00 0.00 H new ATOM 0 HB3 LYS A 38 26.564 31.303 32.467 1.00 0.00 H new ATOM 0 HG2 LYS A 38 27.001 28.626 33.847 1.00 0.00 H new ATOM 0 HG3 LYS A 38 25.885 29.886 34.336 1.00 0.00 H new ATOM 0 HD2 LYS A 38 24.730 29.561 32.040 1.00 0.00 H new ATOM 0 HD3 LYS A 38 25.703 28.114 31.864 1.00 0.00 H new ATOM 0 HE2 LYS A 38 24.815 27.295 34.092 1.00 0.00 H new ATOM 0 HE3 LYS A 38 23.781 28.707 34.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 22.602 26.804 33.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 22.721 28.010 32.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.723 26.641 32.034 1.00 0.00 H new ATOM 579 N CYS A 39 28.864 30.957 29.476 1.00 0.00 N ATOM 580 CA CYS A 39 29.518 31.992 28.667 1.00 0.00 C ATOM 581 C CYS A 39 28.816 33.363 28.804 1.00 0.00 C ATOM 582 O CYS A 39 27.584 33.437 28.887 1.00 0.00 O ATOM 583 CB CYS A 39 29.597 31.569 27.195 1.00 0.00 C ATOM 584 SG CYS A 39 30.478 32.767 26.160 1.00 0.00 S ATOM 0 H CYS A 39 28.520 30.163 28.936 1.00 0.00 H new ATOM 0 HA CYS A 39 30.532 32.105 29.050 1.00 0.00 H new ATOM 0 HB2 CYS A 39 30.096 30.602 27.127 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.587 31.435 26.807 1.00 0.00 H new ATOM 589 N LYS A 40 29.603 34.445 28.790 1.00 0.00 N ATOM 590 CA LYS A 40 29.195 35.861 28.835 1.00 0.00 C ATOM 591 C LYS A 40 29.749 36.583 27.600 1.00 0.00 C ATOM 592 O LYS A 40 30.714 36.116 26.994 1.00 0.00 O ATOM 593 CB LYS A 40 29.748 36.499 30.130 1.00 0.00 C ATOM 594 CG LYS A 40 28.787 36.560 31.323 1.00 0.00 C ATOM 595 CD LYS A 40 28.343 35.176 31.794 1.00 0.00 C ATOM 596 CE LYS A 40 27.679 35.177 33.176 1.00 0.00 C ATOM 597 NZ LYS A 40 26.451 36.005 33.223 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.618 34.351 28.744 1.00 0.00 H new ATOM 0 HA LYS A 40 28.108 35.945 28.833 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.635 35.943 30.434 1.00 0.00 H new ATOM 0 HB3 LYS A 40 30.072 37.514 29.900 1.00 0.00 H new ATOM 0 HG2 LYS A 40 29.271 37.082 32.148 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.909 37.144 31.048 1.00 0.00 H new ATOM 0 HD2 LYS A 40 27.646 34.761 31.066 1.00 0.00 H new ATOM 0 HD3 LYS A 40 29.209 34.515 31.818 1.00 0.00 H new ATOM 0 HE2 LYS A 40 27.432 34.153 33.456 1.00 0.00 H new ATOM 0 HE3 LYS A 40 28.390 35.547 33.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 26.045 35.969 34.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 26.687 36.989 32.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 25.759 35.638 32.539 1.00 0.00 H new ATOM 611 N CYS A 41 29.193 37.738 27.239 1.00 0.00 N ATOM 612 CA CYS A 41 29.812 38.583 26.214 1.00 0.00 C ATOM 613 C CYS A 41 30.847 39.567 26.786 1.00 0.00 C ATOM 614 O CYS A 41 30.803 39.956 27.957 1.00 0.00 O ATOM 615 CB CYS A 41 28.778 39.287 25.329 1.00 0.00 C ATOM 616 SG CYS A 41 27.536 38.203 24.542 1.00 0.00 S ATOM 0 H CYS A 41 28.328 38.108 27.633 1.00 0.00 H new ATOM 0 HA CYS A 41 30.366 37.901 25.569 1.00 0.00 H new ATOM 0 HB2 CYS A 41 28.255 40.028 25.933 1.00 0.00 H new ATOM 0 HB3 CYS A 41 29.307 39.830 24.546 1.00 0.00 H new ATOM 621 N GLY A 42 31.784 39.976 25.928 1.00 0.00 N ATOM 622 CA GLY A 42 32.846 40.936 26.230 1.00 0.00 C ATOM 623 C GLY A 42 32.501 42.342 25.736 1.00 0.00 C ATOM 624 O GLY A 42 31.777 43.097 26.392 1.00 0.00 O ATOM 0 H GLY A 42 31.825 39.634 24.968 1.00 0.00 H new ATOM 0 HA2 GLY A 42 33.017 40.961 27.306 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.776 40.606 25.767 1.00 0.00 H new ATOM 628 N VAL A 43 33.017 42.685 24.554 1.00 0.00 N ATOM 629 CA VAL A 43 32.955 44.012 23.934 1.00 0.00 C ATOM 630 C VAL A 43 32.411 43.935 22.497 1.00 0.00 C ATOM 631 O VAL A 43 32.378 42.841 21.930 1.00 0.00 O ATOM 632 CB VAL A 43 34.362 44.669 23.934 1.00 0.00 C ATOM 633 CG1 VAL A 43 34.903 44.895 25.351 1.00 0.00 C ATOM 634 CG2 VAL A 43 35.399 43.853 23.147 1.00 0.00 C ATOM 0 H VAL A 43 33.515 42.011 23.973 1.00 0.00 H new ATOM 0 HA VAL A 43 32.271 44.624 24.522 1.00 0.00 H new ATOM 0 HB VAL A 43 34.217 45.631 23.443 1.00 0.00 H new ATOM 0 HG11 VAL A 43 35.889 45.356 25.295 1.00 0.00 H new ATOM 0 HG12 VAL A 43 34.226 45.551 25.899 1.00 0.00 H new ATOM 0 HG13 VAL A 43 34.979 43.939 25.868 1.00 0.00 H new ATOM 0 HG21 VAL A 43 36.363 44.360 23.181 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.494 42.862 23.590 1.00 0.00 H new ATOM 0 HG23 VAL A 43 35.076 43.757 22.110 1.00 0.00 H new ATOM 644 N PRO A 44 31.981 45.058 21.893 1.00 0.00 N ATOM 645 CA PRO A 44 31.668 45.163 20.467 1.00 0.00 C ATOM 646 C PRO A 44 32.819 44.669 19.579 1.00 0.00 C ATOM 647 O PRO A 44 33.966 45.091 19.753 1.00 0.00 O ATOM 648 CB PRO A 44 31.386 46.652 20.224 1.00 0.00 C ATOM 649 CG PRO A 44 30.912 47.163 21.583 1.00 0.00 C ATOM 650 CD PRO A 44 31.701 46.310 22.571 1.00 0.00 C ATOM 0 HA PRO A 44 30.817 44.533 20.208 1.00 0.00 H new ATOM 0 HB2 PRO A 44 32.280 47.178 19.889 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.626 46.794 19.456 1.00 0.00 H new ATOM 0 HG2 PRO A 44 31.123 48.225 21.710 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.837 47.034 21.709 1.00 0.00 H new ATOM 0 HD2 PRO A 44 32.625 46.809 22.864 1.00 0.00 H new ATOM 0 HD3 PRO A 44 31.128 46.139 23.482 1.00 0.00 H new ATOM 658 N ILE A 45 32.514 43.796 18.615 1.00 0.00 N ATOM 659 CA ILE A 45 33.522 43.094 17.788 1.00 0.00 C ATOM 660 C ILE A 45 34.256 43.989 16.786 1.00 0.00 C ATOM 661 O ILE A 45 35.257 43.569 16.205 1.00 0.00 O ATOM 662 CB ILE A 45 32.894 41.920 17.016 1.00 0.00 C ATOM 663 CG1 ILE A 45 31.901 42.396 15.930 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.230 40.932 17.979 1.00 0.00 C ATOM 665 CD1 ILE A 45 32.530 42.429 14.530 1.00 0.00 C ATOM 0 H ILE A 45 31.553 43.548 18.378 1.00 0.00 H new ATOM 0 HA ILE A 45 34.257 42.737 18.509 1.00 0.00 H new ATOM 0 HB ILE A 45 33.703 41.405 16.497 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.035 41.735 15.920 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.539 43.392 16.185 1.00 0.00 H new ATOM 0 HG21 ILE A 45 31.792 40.110 17.412 1.00 0.00 H new ATOM 0 HG22 ILE A 45 32.976 40.540 18.670 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.448 41.442 18.541 1.00 0.00 H new ATOM 0 HD11 ILE A 45 31.790 42.770 13.806 1.00 0.00 H new ATOM 0 HD12 ILE A 45 33.380 43.112 14.529 1.00 0.00 H new ATOM 0 HD13 ILE A 45 32.868 41.429 14.259 1.00 0.00 H new