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 Set 1.1: A 37 THR OG1 : rot 180:sc= 0.0622 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -164:sc= -0.0323 (180deg=-0.258) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 GLN : amide:sc= 0.869 K(o=0.87,f=-4.1!) USER MOD Single : A 14 ASN : amide:sc=-0.00842 X(o=-0.0084,f=-0.01) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 2.42 (180deg=2.29) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.17) USER MOD Single : A 26 LYS NZ :NH3+ 157:sc= 0.563 (180deg=0.305) USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0.171 (180deg=0.107) USER MOD Single : A 35 HIS : no HD1:sc= -0.601 X(o=-0.6,f=-0.18) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ALA A 5 28.816 21.054 27.743 1.00 0.00 N ATOM 76 CA ALA A 5 29.078 21.453 26.350 1.00 0.00 C ATOM 77 C ALA A 5 27.859 21.444 25.386 1.00 0.00 C ATOM 78 O ALA A 5 28.028 21.529 24.163 1.00 0.00 O ATOM 79 CB ALA A 5 30.272 20.654 25.828 1.00 0.00 C ATOM 0 HA ALA A 5 29.319 22.516 26.371 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.478 20.939 24.796 1.00 0.00 H new ATOM 0 HB2 ALA A 5 31.147 20.863 26.444 1.00 0.00 H new ATOM 0 HB3 ALA A 5 30.044 19.589 25.871 1.00 0.00 H new ATOM 85 N LYS A 6 26.639 21.353 25.931 1.00 0.00 N ATOM 86 CA LYS A 6 25.354 21.281 25.211 1.00 0.00 C ATOM 87 C LYS A 6 24.377 22.396 25.619 1.00 0.00 C ATOM 88 O LYS A 6 23.265 22.448 25.105 1.00 0.00 O ATOM 89 CB LYS A 6 24.761 19.865 25.385 1.00 0.00 C ATOM 90 CG LYS A 6 25.533 18.832 24.549 1.00 0.00 C ATOM 91 CD LYS A 6 25.062 17.384 24.757 1.00 0.00 C ATOM 92 CE LYS A 6 25.556 16.723 26.054 1.00 0.00 C ATOM 93 NZ LYS A 6 27.037 16.671 26.123 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.511 21.326 26.943 1.00 0.00 H new ATOM 0 HA LYS A 6 25.535 21.456 24.150 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.792 19.582 26.437 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.713 19.868 25.087 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.435 19.087 23.494 1.00 0.00 H new ATOM 0 HG3 LYS A 6 26.593 18.898 24.796 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.972 17.367 24.750 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.395 16.784 23.911 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.172 17.276 26.911 1.00 0.00 H new ATOM 0 HE3 LYS A 6 25.154 15.712 26.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.327 15.994 26.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 27.417 16.368 25.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.407 17.614 26.357 1.00 0.00 H new ATOM 107 N ASN A 7 24.789 23.290 26.525 1.00 0.00 N ATOM 108 CA ASN A 7 24.011 24.439 27.031 1.00 0.00 C ATOM 109 C ASN A 7 24.826 25.730 27.273 1.00 0.00 C ATOM 110 O ASN A 7 24.317 26.719 27.808 1.00 0.00 O ATOM 111 CB ASN A 7 23.255 23.999 28.297 1.00 0.00 C ATOM 112 CG ASN A 7 21.776 23.944 27.996 1.00 0.00 C ATOM 113 OD1 ASN A 7 21.020 24.872 28.252 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.343 22.896 27.348 1.00 0.00 N ATOM 0 H ASN A 7 25.715 23.234 26.948 1.00 0.00 H new ATOM 0 HA ASN A 7 23.314 24.722 26.242 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.608 23.022 28.625 1.00 0.00 H new ATOM 0 HB3 ASN A 7 23.447 24.697 29.111 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.368 22.847 27.051 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.979 22.127 27.139 1.00 0.00 H new ATOM 121 N GLN A 8 26.102 25.703 26.894 1.00 0.00 N ATOM 122 CA GLN A 8 27.095 26.773 27.030 1.00 0.00 C ATOM 123 C GLN A 8 27.893 26.981 25.732 1.00 0.00 C ATOM 124 O GLN A 8 29.066 27.350 25.756 1.00 0.00 O ATOM 125 CB GLN A 8 28.003 26.520 28.239 1.00 0.00 C ATOM 126 CG GLN A 8 28.668 25.132 28.261 1.00 0.00 C ATOM 127 CD GLN A 8 27.736 24.145 28.935 1.00 0.00 C ATOM 128 OE1 GLN A 8 27.082 23.320 28.305 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.558 24.311 30.219 1.00 0.00 N ATOM 0 H GLN A 8 26.500 24.875 26.452 1.00 0.00 H new ATOM 0 HA GLN A 8 26.562 27.706 27.212 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.782 27.282 28.258 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.416 26.642 29.149 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.890 24.806 27.245 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.617 25.178 28.796 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.112 25.002 30.725 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.866 23.750 30.715 1.00 0.00 H new ATOM 138 N PHE A 9 27.269 26.702 24.586 1.00 0.00 N ATOM 139 CA PHE A 9 27.851 26.902 23.248 1.00 0.00 C ATOM 140 C PHE A 9 29.126 26.072 23.011 1.00 0.00 C ATOM 141 O PHE A 9 30.077 26.510 22.362 1.00 0.00 O ATOM 142 CB PHE A 9 28.031 28.407 23.002 1.00 0.00 C ATOM 143 CG PHE A 9 26.777 29.202 23.315 1.00 0.00 C ATOM 144 CD1 PHE A 9 25.739 29.257 22.369 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.597 29.783 24.586 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.527 29.889 22.690 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.393 30.436 24.899 1.00 0.00 C ATOM 148 CZ PHE A 9 24.355 30.485 23.952 1.00 0.00 C ATOM 0 H PHE A 9 26.323 26.322 24.557 1.00 0.00 H new ATOM 0 HA PHE A 9 27.158 26.518 22.499 1.00 0.00 H new ATOM 0 HB2 PHE A 9 28.853 28.776 23.615 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.311 28.571 21.961 1.00 0.00 H new ATOM 0 HD1 PHE A 9 25.874 28.813 21.394 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.386 29.726 25.321 1.00 0.00 H new ATOM 0 HE1 PHE A 9 23.726 29.917 21.967 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.265 30.900 25.866 1.00 0.00 H new ATOM 0 HZ PHE A 9 23.426 30.980 24.194 1.00 0.00 H new ATOM 158 N GLY A 10 29.182 24.885 23.624 1.00 0.00 N ATOM 159 CA GLY A 10 30.369 24.027 23.640 1.00 0.00 C ATOM 160 C GLY A 10 31.581 24.588 24.401 1.00 0.00 C ATOM 161 O GLY A 10 32.638 23.962 24.367 1.00 0.00 O ATOM 0 H GLY A 10 28.391 24.488 24.131 1.00 0.00 H new ATOM 0 HA2 GLY A 10 30.097 23.068 24.081 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.668 23.831 22.610 1.00 0.00 H new ATOM 165 N CYS A 11 31.453 25.737 25.074 1.00 0.00 N ATOM 166 CA CYS A 11 32.539 26.498 25.685 1.00 0.00 C ATOM 167 C CYS A 11 32.446 26.371 27.204 1.00 0.00 C ATOM 168 O CYS A 11 31.445 26.741 27.814 1.00 0.00 O ATOM 169 CB CYS A 11 32.451 27.932 25.161 1.00 0.00 C ATOM 170 SG CYS A 11 33.797 29.122 25.457 1.00 0.00 S ATOM 0 H CYS A 11 30.544 26.179 25.212 1.00 0.00 H new ATOM 0 HA CYS A 11 33.525 26.117 25.418 1.00 0.00 H new ATOM 0 HB2 CYS A 11 32.311 27.870 24.082 1.00 0.00 H new ATOM 0 HB3 CYS A 11 31.542 28.368 25.575 1.00 0.00 H new ATOM 175 N PHE A 12 33.495 25.825 27.810 1.00 0.00 N ATOM 176 CA PHE A 12 33.546 25.552 29.248 1.00 0.00 C ATOM 177 C PHE A 12 34.963 25.714 29.829 1.00 0.00 C ATOM 178 O PHE A 12 35.930 25.831 29.077 1.00 0.00 O ATOM 179 CB PHE A 12 32.973 24.151 29.527 1.00 0.00 C ATOM 180 CG PHE A 12 33.868 22.988 29.135 1.00 0.00 C ATOM 181 CD1 PHE A 12 34.549 22.267 30.135 1.00 0.00 C ATOM 182 CD2 PHE A 12 34.029 22.621 27.785 1.00 0.00 C ATOM 183 CE1 PHE A 12 35.397 21.203 29.790 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.887 21.562 27.440 1.00 0.00 C ATOM 185 CZ PHE A 12 35.574 20.852 28.440 1.00 0.00 C ATOM 0 H PHE A 12 34.345 25.555 27.314 1.00 0.00 H new ATOM 0 HA PHE A 12 32.930 26.294 29.756 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.752 24.074 30.591 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.026 24.053 28.996 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.418 22.534 31.173 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.493 23.154 27.014 1.00 0.00 H new ATOM 0 HE1 PHE A 12 35.914 20.653 30.562 1.00 0.00 H new ATOM 0 HE2 PHE A 12 35.019 21.293 26.402 1.00 0.00 H new ATOM 0 HZ PHE A 12 36.235 20.041 28.173 1.00 0.00 H new ATOM 195 N ALA A 13 35.079 25.727 31.165 1.00 0.00 N ATOM 196 CA ALA A 13 36.330 25.785 31.938 1.00 0.00 C ATOM 197 C ALA A 13 37.326 26.883 31.497 1.00 0.00 C ATOM 198 O ALA A 13 38.545 26.710 31.586 1.00 0.00 O ATOM 199 CB ALA A 13 36.934 24.379 32.001 1.00 0.00 C ATOM 0 H ALA A 13 34.258 25.696 31.769 1.00 0.00 H new ATOM 0 HA ALA A 13 36.083 26.110 32.949 1.00 0.00 H new ATOM 0 HB1 ALA A 13 37.862 24.407 32.571 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.231 23.702 32.486 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.140 24.026 30.991 1.00 0.00 H new ATOM 205 N ASN A 14 36.803 28.002 30.983 1.00 0.00 N ATOM 206 CA ASN A 14 37.554 29.075 30.317 1.00 0.00 C ATOM 207 C ASN A 14 38.528 28.580 29.215 1.00 0.00 C ATOM 208 O ASN A 14 39.623 29.134 29.055 1.00 0.00 O ATOM 209 CB ASN A 14 38.277 29.982 31.338 1.00 0.00 C ATOM 210 CG ASN A 14 37.459 30.558 32.457 1.00 0.00 C ATOM 211 OD1 ASN A 14 37.069 29.883 33.395 1.00 0.00 O ATOM 212 ND2 ASN A 14 37.323 31.857 32.485 1.00 0.00 N ATOM 0 H ASN A 14 35.802 28.194 31.021 1.00 0.00 H new ATOM 0 HA ASN A 14 36.802 29.670 29.798 1.00 0.00 H new ATOM 0 HB2 ASN A 14 39.092 29.408 31.779 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.729 30.810 30.791 1.00 0.00 H new ATOM 0 HD21 ASN A 14 36.890 32.307 33.292 1.00 0.00 H new ATOM 0 HD22 ASN A 14 37.649 32.421 31.700 1.00 0.00 H new ATOM 219 N VAL A 15 38.176 27.536 28.458 1.00 0.00 N ATOM 220 CA VAL A 15 38.987 27.037 27.328 1.00 0.00 C ATOM 221 C VAL A 15 38.653 27.879 26.075 1.00 0.00 C ATOM 222 O VAL A 15 37.802 28.776 26.117 1.00 0.00 O ATOM 223 CB VAL A 15 38.790 25.495 27.180 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.666 24.837 26.101 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.150 24.769 28.486 1.00 0.00 C ATOM 0 H VAL A 15 37.317 27.006 28.608 1.00 0.00 H new ATOM 0 HA VAL A 15 40.056 27.163 27.497 1.00 0.00 H new ATOM 0 HB VAL A 15 37.740 25.397 26.906 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.462 23.767 26.070 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.440 25.278 25.130 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.718 24.999 26.337 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.005 23.696 28.358 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.192 24.967 28.737 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.509 25.128 29.291 1.00 0.00 H new ATOM 235 N ASP A 16 39.338 27.642 24.959 1.00 0.00 N ATOM 236 CA ASP A 16 38.948 28.128 23.637 1.00 0.00 C ATOM 237 C ASP A 16 38.542 26.871 22.887 1.00 0.00 C ATOM 238 O ASP A 16 39.340 26.023 22.478 1.00 0.00 O ATOM 239 CB ASP A 16 40.038 28.960 22.956 1.00 0.00 C ATOM 240 CG ASP A 16 39.626 29.376 21.542 1.00 0.00 C ATOM 241 OD1 ASP A 16 38.410 29.413 21.223 1.00 0.00 O ATOM 242 OD2 ASP A 16 40.519 29.640 20.713 1.00 0.00 O1- ATOM 0 H ASP A 16 40.199 27.095 24.948 1.00 0.00 H new ATOM 0 HA ASP A 16 38.125 28.841 23.676 1.00 0.00 H new ATOM 0 HB2 ASP A 16 40.244 29.849 23.552 1.00 0.00 H new ATOM 0 HB3 ASP A 16 40.962 28.384 22.912 1.00 0.00 H new ATOM 247 N VAL A 17 37.230 26.744 22.824 1.00 0.00 N ATOM 248 CA VAL A 17 36.522 25.510 22.550 1.00 0.00 C ATOM 249 C VAL A 17 35.713 25.687 21.274 1.00 0.00 C ATOM 250 O VAL A 17 35.058 26.710 21.082 1.00 0.00 O ATOM 251 CB VAL A 17 35.698 25.137 23.803 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.930 23.661 24.147 1.00 0.00 C ATOM 253 CG2 VAL A 17 35.971 25.956 25.065 1.00 0.00 C ATOM 0 H VAL A 17 36.602 27.534 22.969 1.00 0.00 H new ATOM 0 HA VAL A 17 37.189 24.669 22.363 1.00 0.00 H new ATOM 0 HB VAL A 17 34.669 25.358 23.518 1.00 0.00 H new ATOM 0 HG11 VAL A 17 35.349 23.398 25.031 1.00 0.00 H new ATOM 0 HG12 VAL A 17 35.618 23.039 23.309 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.989 23.496 24.347 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.333 25.601 25.874 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.017 25.845 25.352 1.00 0.00 H new ATOM 0 HG23 VAL A 17 35.758 27.007 24.870 1.00 0.00 H new ATOM 263 N LYS A 18 35.786 24.703 20.377 1.00 0.00 N ATOM 264 CA LYS A 18 35.382 24.864 18.965 1.00 0.00 C ATOM 265 C LYS A 18 33.888 24.964 18.644 1.00 0.00 C ATOM 266 O LYS A 18 33.535 25.215 17.487 1.00 0.00 O ATOM 267 CB LYS A 18 36.193 23.918 18.066 1.00 0.00 C ATOM 268 CG LYS A 18 37.719 24.168 18.120 1.00 0.00 C ATOM 269 CD LYS A 18 38.158 25.618 17.823 1.00 0.00 C ATOM 270 CE LYS A 18 38.385 26.451 19.096 1.00 0.00 C ATOM 271 NZ LYS A 18 37.991 27.868 18.915 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.126 23.768 20.601 1.00 0.00 H new ATOM 0 HA LYS A 18 35.653 25.890 18.715 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.991 22.888 18.361 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.852 24.027 17.037 1.00 0.00 H new ATOM 0 HG2 LYS A 18 38.082 23.891 19.110 1.00 0.00 H new ATOM 0 HG3 LYS A 18 38.205 23.504 17.405 1.00 0.00 H new ATOM 0 HD2 LYS A 18 39.078 25.601 17.238 1.00 0.00 H new ATOM 0 HD3 LYS A 18 37.399 26.103 17.209 1.00 0.00 H new ATOM 0 HE2 LYS A 18 37.814 26.019 19.918 1.00 0.00 H new ATOM 0 HE3 LYS A 18 39.437 26.401 19.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 38.081 28.372 19.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 38.611 28.313 18.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 37.004 27.915 18.589 1.00 0.00 H new ATOM 285 N GLY A 19 33.021 24.863 19.651 1.00 0.00 N ATOM 286 CA GLY A 19 31.623 25.285 19.524 1.00 0.00 C ATOM 287 C GLY A 19 31.522 26.819 19.416 1.00 0.00 C ATOM 288 O GLY A 19 30.609 27.323 18.768 1.00 0.00 O ATOM 0 H GLY A 19 33.262 24.491 20.569 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.178 24.824 18.642 1.00 0.00 H new ATOM 0 HA3 GLY A 19 31.054 24.938 20.387 1.00 0.00 H new ATOM 292 N ASP A 20 32.508 27.548 19.963 1.00 0.00 N ATOM 293 CA ASP A 20 32.659 29.008 19.995 1.00 0.00 C ATOM 294 C ASP A 20 31.372 29.774 20.350 1.00 0.00 C ATOM 295 O ASP A 20 30.549 30.114 19.489 1.00 0.00 O ATOM 296 CB ASP A 20 33.297 29.545 18.703 1.00 0.00 C ATOM 297 CG ASP A 20 34.825 29.375 18.659 1.00 0.00 C ATOM 298 OD1 ASP A 20 35.547 30.307 19.101 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.327 28.334 18.181 1.00 0.00 O1- ATOM 0 H ASP A 20 33.287 27.089 20.435 1.00 0.00 H new ATOM 0 HA ASP A 20 33.344 29.201 20.820 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.857 29.031 17.849 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.053 30.602 18.599 1.00 0.00 H new ATOM 304 N CYS A 21 31.261 30.179 21.619 1.00 0.00 N ATOM 305 CA CYS A 21 30.218 31.098 22.078 1.00 0.00 C ATOM 306 C CYS A 21 30.269 32.456 21.352 1.00 0.00 C ATOM 307 O CYS A 21 29.249 33.135 21.203 1.00 0.00 O ATOM 308 CB CYS A 21 30.342 31.281 23.597 1.00 0.00 C ATOM 309 SG CYS A 21 28.936 32.153 24.332 1.00 0.00 S ATOM 0 H CYS A 21 31.895 29.877 22.359 1.00 0.00 H new ATOM 0 HA CYS A 21 29.249 30.661 21.838 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.439 30.302 24.067 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.257 31.832 23.816 1.00 0.00 H new ATOM 314 N LYS A 22 31.443 32.821 20.819 1.00 0.00 N ATOM 315 CA LYS A 22 31.661 33.944 19.902 1.00 0.00 C ATOM 316 C LYS A 22 30.576 34.000 18.818 1.00 0.00 C ATOM 317 O LYS A 22 30.015 35.065 18.613 1.00 0.00 O ATOM 318 CB LYS A 22 33.085 33.803 19.320 1.00 0.00 C ATOM 319 CG LYS A 22 33.755 35.112 18.870 1.00 0.00 C ATOM 320 CD LYS A 22 33.093 35.849 17.698 1.00 0.00 C ATOM 321 CE LYS A 22 32.833 35.011 16.434 1.00 0.00 C ATOM 322 NZ LYS A 22 34.062 34.425 15.848 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.305 32.317 21.026 1.00 0.00 H new ATOM 0 HA LYS A 22 31.584 34.894 20.431 1.00 0.00 H new ATOM 0 HB2 LYS A 22 33.719 33.331 20.071 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.043 33.126 18.467 1.00 0.00 H new ATOM 0 HG2 LYS A 22 33.790 35.789 19.724 1.00 0.00 H new ATOM 0 HG3 LYS A 22 34.787 34.891 18.596 1.00 0.00 H new ATOM 0 HD2 LYS A 22 32.142 36.256 18.042 1.00 0.00 H new ATOM 0 HD3 LYS A 22 33.723 36.696 17.425 1.00 0.00 H new ATOM 0 HE2 LYS A 22 32.138 34.208 16.677 1.00 0.00 H new ATOM 0 HE3 LYS A 22 32.347 35.638 15.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 33.814 33.874 15.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 34.719 35.187 15.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 34.516 33.802 16.546 1.00 0.00 H new ATOM 336 N ARG A 23 30.202 32.877 18.190 1.00 0.00 N ATOM 337 CA ARG A 23 29.178 32.820 17.122 1.00 0.00 C ATOM 338 C ARG A 23 27.765 33.195 17.575 1.00 0.00 C ATOM 339 O ARG A 23 27.007 33.782 16.805 1.00 0.00 O ATOM 340 CB ARG A 23 29.154 31.402 16.535 1.00 0.00 C ATOM 341 CG ARG A 23 30.486 30.925 15.940 1.00 0.00 C ATOM 342 CD ARG A 23 30.338 29.551 15.274 1.00 0.00 C ATOM 343 NE ARG A 23 29.857 28.509 16.209 1.00 0.00 N ATOM 344 CZ ARG A 23 28.881 27.638 16.009 1.00 0.00 C ATOM 345 NH1 ARG A 23 28.257 27.510 14.876 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 28.527 26.851 16.976 1.00 0.00 N ATOM 0 H ARG A 23 30.605 31.966 18.408 1.00 0.00 H new ATOM 0 HA ARG A 23 29.466 33.566 16.382 1.00 0.00 H new ATOM 0 HB2 ARG A 23 28.853 30.706 17.318 1.00 0.00 H new ATOM 0 HB3 ARG A 23 28.390 31.359 15.759 1.00 0.00 H new ATOM 0 HG2 ARG A 23 30.840 31.650 15.208 1.00 0.00 H new ATOM 0 HG3 ARG A 23 31.240 30.871 16.726 1.00 0.00 H new ATOM 0 HD2 ARG A 23 29.644 29.631 14.438 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.300 29.247 14.862 1.00 0.00 H new ATOM 0 HE ARG A 23 30.332 28.456 17.110 1.00 0.00 H new ATOM 0 HH11 ARG A 23 28.513 28.099 14.083 1.00 0.00 H new ATOM 0 HH12 ARG A 23 27.511 26.821 14.779 1.00 0.00 H new ATOM 0 HH21 ARG A 23 28.999 26.907 17.878 1.00 0.00 H new ATOM 0 HH22 ARG A 23 27.776 26.175 16.835 1.00 0.00 H new ATOM 360 N HIS A 24 27.415 32.902 18.826 1.00 0.00 N ATOM 361 CA HIS A 24 26.154 33.329 19.445 1.00 0.00 C ATOM 362 C HIS A 24 26.190 34.828 19.789 1.00 0.00 C ATOM 363 O HIS A 24 25.252 35.555 19.459 1.00 0.00 O ATOM 364 CB HIS A 24 25.861 32.420 20.652 1.00 0.00 C ATOM 365 CG HIS A 24 24.960 33.040 21.687 1.00 0.00 C ATOM 366 ND1 HIS A 24 23.576 33.215 21.581 1.00 0.00 N ATOM 367 CD2 HIS A 24 25.399 33.604 22.848 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.220 33.892 22.690 1.00 0.00 C ATOM 369 NE2 HIS A 24 24.291 34.140 23.461 1.00 0.00 N ATOM 0 H HIS A 24 28.006 32.353 19.450 1.00 0.00 H new ATOM 0 HA HIS A 24 25.327 33.218 18.744 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.404 31.497 20.295 1.00 0.00 H new ATOM 0 HB3 HIS A 24 26.805 32.147 21.125 1.00 0.00 H new ATOM 0 HD2 HIS A 24 26.415 33.626 23.214 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.211 34.194 22.927 1.00 0.00 H new ATOM 0 HE2 HIS A 24 24.284 34.641 24.350 1.00 0.00 H new ATOM 377 N CYS A 25 27.301 35.312 20.355 1.00 0.00 N ATOM 378 CA CYS A 25 27.504 36.730 20.683 1.00 0.00 C ATOM 379 C CYS A 25 27.693 37.638 19.442 1.00 0.00 C ATOM 380 O CYS A 25 27.331 38.817 19.490 1.00 0.00 O ATOM 381 CB CYS A 25 28.672 36.830 21.674 1.00 0.00 C ATOM 382 SG CYS A 25 28.246 36.406 23.389 1.00 0.00 S ATOM 0 H CYS A 25 28.096 34.723 20.602 1.00 0.00 H new ATOM 0 HA CYS A 25 26.594 37.113 21.145 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.473 36.171 21.339 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.065 37.847 21.652 1.00 0.00 H new ATOM 387 N LYS A 26 28.159 37.110 18.298 1.00 0.00 N ATOM 388 CA LYS A 26 28.304 37.839 17.022 1.00 0.00 C ATOM 389 C LYS A 26 26.959 38.348 16.494 1.00 0.00 C ATOM 390 O LYS A 26 26.920 39.420 15.899 1.00 0.00 O ATOM 391 CB LYS A 26 29.036 36.936 16.004 1.00 0.00 C ATOM 392 CG LYS A 26 29.821 37.671 14.902 1.00 0.00 C ATOM 393 CD LYS A 26 28.986 38.275 13.761 1.00 0.00 C ATOM 394 CE LYS A 26 28.953 39.804 13.832 1.00 0.00 C ATOM 395 NZ LYS A 26 27.950 40.377 12.903 1.00 0.00 N1+ ATOM 0 H LYS A 26 28.454 36.136 18.231 1.00 0.00 H new ATOM 0 HA LYS A 26 28.906 38.732 17.189 1.00 0.00 H new ATOM 0 HB2 LYS A 26 29.727 36.292 16.548 1.00 0.00 H new ATOM 0 HB3 LYS A 26 28.301 36.286 15.529 1.00 0.00 H new ATOM 0 HG2 LYS A 26 30.396 38.472 15.367 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.538 36.974 14.469 1.00 0.00 H new ATOM 0 HD2 LYS A 26 29.401 37.964 12.802 1.00 0.00 H new ATOM 0 HD3 LYS A 26 27.969 37.886 13.809 1.00 0.00 H new ATOM 0 HE2 LYS A 26 28.724 40.116 14.851 1.00 0.00 H new ATOM 0 HE3 LYS A 26 29.939 40.200 13.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 27.673 41.324 13.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 28.360 40.448 11.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 27.112 39.762 12.874 1.00 0.00 H new ATOM 409 N ALA A 27 25.848 37.681 16.811 1.00 0.00 N ATOM 410 CA ALA A 27 24.500 38.192 16.512 1.00 0.00 C ATOM 411 C ALA A 27 24.209 39.576 17.146 1.00 0.00 C ATOM 412 O ALA A 27 23.386 40.348 16.650 1.00 0.00 O ATOM 413 CB ALA A 27 23.484 37.153 16.995 1.00 0.00 C ATOM 0 H ALA A 27 25.852 36.775 17.280 1.00 0.00 H new ATOM 0 HA ALA A 27 24.425 38.346 15.436 1.00 0.00 H new ATOM 0 HB1 ALA A 27 22.474 37.507 16.786 1.00 0.00 H new ATOM 0 HB2 ALA A 27 23.653 36.210 16.476 1.00 0.00 H new ATOM 0 HB3 ALA A 27 23.600 37.002 18.068 1.00 0.00 H new ATOM 419 N GLU A 28 24.907 39.914 18.233 1.00 0.00 N ATOM 420 CA GLU A 28 24.833 41.187 18.969 1.00 0.00 C ATOM 421 C GLU A 28 26.114 42.034 18.754 1.00 0.00 C ATOM 422 O GLU A 28 26.335 43.046 19.425 1.00 0.00 O ATOM 423 CB GLU A 28 24.587 40.883 20.460 1.00 0.00 C ATOM 424 CG GLU A 28 23.389 39.966 20.755 1.00 0.00 C ATOM 425 CD GLU A 28 22.058 40.700 20.964 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.646 41.530 20.109 1.00 0.00 O ATOM 427 OE2 GLU A 28 21.367 40.400 21.967 1.00 0.00 O1- ATOM 0 H GLU A 28 25.580 39.271 18.651 1.00 0.00 H new ATOM 0 HA GLU A 28 24.004 41.784 18.589 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.485 40.424 20.873 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.440 41.826 20.987 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.275 39.263 19.930 1.00 0.00 H new ATOM 0 HG3 GLU A 28 23.609 39.379 21.647 1.00 0.00 H new ATOM 434 N ASP A 29 26.964 41.607 17.809 1.00 0.00 N ATOM 435 CA ASP A 29 28.311 42.100 17.488 1.00 0.00 C ATOM 436 C ASP A 29 29.309 42.081 18.663 1.00 0.00 C ATOM 437 O ASP A 29 30.195 42.939 18.754 1.00 0.00 O ATOM 438 CB ASP A 29 28.255 43.441 16.748 1.00 0.00 C ATOM 439 CG ASP A 29 27.342 43.399 15.527 1.00 0.00 C ATOM 440 OD1 ASP A 29 27.772 42.869 14.474 1.00 0.00 O ATOM 441 OD2 ASP A 29 26.216 43.949 15.604 1.00 0.00 O1- ATOM 0 H ASP A 29 26.702 40.837 17.194 1.00 0.00 H new ATOM 0 HA ASP A 29 28.734 41.370 16.799 1.00 0.00 H new ATOM 0 HB2 ASP A 29 27.906 44.215 17.432 1.00 0.00 H new ATOM 0 HB3 ASP A 29 29.261 43.722 16.436 1.00 0.00 H new ATOM 446 N LYS A 30 29.173 41.108 19.571 1.00 0.00 N ATOM 447 CA LYS A 30 30.030 40.940 20.754 1.00 0.00 C ATOM 448 C LYS A 30 30.961 39.726 20.657 1.00 0.00 C ATOM 449 O LYS A 30 30.681 38.757 19.956 1.00 0.00 O ATOM 450 CB LYS A 30 29.181 40.780 22.022 1.00 0.00 C ATOM 451 CG LYS A 30 28.201 41.903 22.344 1.00 0.00 C ATOM 452 CD LYS A 30 28.923 43.199 22.725 1.00 0.00 C ATOM 453 CE LYS A 30 27.892 44.300 22.949 1.00 0.00 C ATOM 454 NZ LYS A 30 27.277 44.701 21.664 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.445 40.396 19.503 1.00 0.00 H new ATOM 0 HA LYS A 30 30.640 41.842 20.802 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.616 39.851 21.937 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.856 40.666 22.870 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.560 42.084 21.481 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.552 41.595 23.164 1.00 0.00 H new ATOM 0 HD2 LYS A 30 29.514 43.048 23.629 1.00 0.00 H new ATOM 0 HD3 LYS A 30 29.616 43.489 21.935 1.00 0.00 H new ATOM 0 HE2 LYS A 30 27.121 43.950 23.635 1.00 0.00 H new ATOM 0 HE3 LYS A 30 28.367 45.162 23.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 26.653 45.519 21.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 28.024 44.958 20.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 26.721 43.909 21.283 1.00 0.00 H new ATOM 468 N GLU A 31 32.042 39.764 21.428 1.00 0.00 N ATOM 469 CA GLU A 31 32.900 38.606 21.703 1.00 0.00 C ATOM 470 C GLU A 31 32.128 37.671 22.651 1.00 0.00 C ATOM 471 O GLU A 31 31.352 38.153 23.477 1.00 0.00 O ATOM 472 CB GLU A 31 34.210 39.045 22.387 1.00 0.00 C ATOM 473 CG GLU A 31 35.091 40.025 21.582 1.00 0.00 C ATOM 474 CD GLU A 31 35.881 39.380 20.433 1.00 0.00 C ATOM 475 OE1 GLU A 31 35.597 38.221 20.051 1.00 0.00 O ATOM 476 OE2 GLU A 31 36.832 40.019 19.913 1.00 0.00 O1- ATOM 0 H GLU A 31 32.357 40.616 21.891 1.00 0.00 H new ATOM 0 HA GLU A 31 33.154 38.106 20.768 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.962 39.509 23.342 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.798 38.155 22.609 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.456 40.811 21.173 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.793 40.505 22.263 1.00 0.00 H new ATOM 483 N GLY A 32 32.336 36.355 22.578 1.00 0.00 N ATOM 484 CA GLY A 32 31.701 35.388 23.486 1.00 0.00 C ATOM 485 C GLY A 32 32.729 34.718 24.390 1.00 0.00 C ATOM 486 O GLY A 32 33.726 34.194 23.882 1.00 0.00 O ATOM 0 H GLY A 32 32.951 35.925 21.887 1.00 0.00 H new ATOM 0 HA2 GLY A 32 30.954 35.895 24.096 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.177 34.630 22.904 1.00 0.00 H new ATOM 490 N ILE A 33 32.494 34.740 25.706 1.00 0.00 N ATOM 491 CA ILE A 33 33.386 34.149 26.709 1.00 0.00 C ATOM 492 C ILE A 33 32.689 33.193 27.684 1.00 0.00 C ATOM 493 O ILE A 33 31.773 33.562 28.423 1.00 0.00 O ATOM 494 CB ILE A 33 34.255 35.198 27.456 1.00 0.00 C ATOM 495 CG1 ILE A 33 33.611 36.569 27.767 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.530 35.456 26.633 1.00 0.00 C ATOM 497 CD1 ILE A 33 32.684 36.563 28.985 1.00 0.00 C ATOM 0 H ILE A 33 31.665 35.176 26.111 1.00 0.00 H new ATOM 0 HA ILE A 33 34.068 33.533 26.123 1.00 0.00 H new ATOM 0 HB ILE A 33 34.432 34.744 28.431 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.402 37.301 27.930 1.00 0.00 H new ATOM 0 HG13 ILE A 33 33.046 36.899 26.895 1.00 0.00 H new ATOM 0 HG21 ILE A 33 36.151 36.191 27.145 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.086 34.525 26.522 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.257 35.835 25.648 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.274 37.562 29.135 1.00 0.00 H new ATOM 0 HD12 ILE A 33 31.870 35.857 28.819 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.247 36.266 29.870 1.00 0.00 H new ATOM 509 N CYS A 34 33.160 31.946 27.715 1.00 0.00 N ATOM 510 CA CYS A 34 32.811 31.008 28.778 1.00 0.00 C ATOM 511 C CYS A 34 33.674 31.338 30.001 1.00 0.00 C ATOM 512 O CYS A 34 34.833 30.932 30.089 1.00 0.00 O ATOM 513 CB CYS A 34 32.917 29.541 28.338 1.00 0.00 C ATOM 514 SG CYS A 34 34.366 28.974 27.410 1.00 0.00 S ATOM 0 H CYS A 34 33.789 31.562 27.010 1.00 0.00 H new ATOM 0 HA CYS A 34 31.759 31.126 29.040 1.00 0.00 H new ATOM 0 HB2 CYS A 34 32.848 28.928 29.236 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.038 29.320 27.733 1.00 0.00 H new ATOM 519 N HIS A 35 33.125 32.106 30.942 1.00 0.00 N ATOM 520 CA HIS A 35 33.815 32.593 32.154 1.00 0.00 C ATOM 521 C HIS A 35 33.916 31.535 33.273 1.00 0.00 C ATOM 522 O HIS A 35 33.971 31.855 34.465 1.00 0.00 O ATOM 523 CB HIS A 35 33.156 33.907 32.600 1.00 0.00 C ATOM 524 CG HIS A 35 31.676 33.792 32.868 1.00 0.00 C ATOM 525 ND1 HIS A 35 31.107 33.370 34.071 1.00 0.00 N ATOM 526 CD2 HIS A 35 30.681 34.068 31.977 1.00 0.00 C ATOM 527 CE1 HIS A 35 29.779 33.389 33.878 1.00 0.00 C ATOM 528 NE2 HIS A 35 29.496 33.803 32.633 1.00 0.00 N ATOM 0 H HIS A 35 32.156 32.421 30.887 1.00 0.00 H new ATOM 0 HA HIS A 35 34.858 32.794 31.909 1.00 0.00 H new ATOM 0 HB2 HIS A 35 33.652 34.262 33.504 1.00 0.00 H new ATOM 0 HB3 HIS A 35 33.318 34.662 31.831 1.00 0.00 H new ATOM 0 HD2 HIS A 35 30.797 34.422 30.963 1.00 0.00 H new ATOM 0 HE1 HIS A 35 29.043 33.111 34.618 1.00 0.00 H new ATOM 0 HE2 HIS A 35 28.561 33.905 32.238 1.00 0.00 H new ATOM 536 N GLY A 36 33.918 30.271 32.859 1.00 0.00 N ATOM 537 CA GLY A 36 33.771 29.039 33.626 1.00 0.00 C ATOM 538 C GLY A 36 32.999 28.060 32.735 1.00 0.00 C ATOM 539 O GLY A 36 33.278 27.979 31.537 1.00 0.00 O ATOM 0 H GLY A 36 34.036 30.063 31.867 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.745 28.632 33.896 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.234 29.223 34.556 1.00 0.00 H new ATOM 543 N THR A 37 32.006 27.352 33.267 1.00 0.00 N ATOM 544 CA THR A 37 31.064 26.502 32.512 1.00 0.00 C ATOM 545 C THR A 37 29.846 27.230 31.932 1.00 0.00 C ATOM 546 O THR A 37 29.056 26.600 31.226 1.00 0.00 O ATOM 547 CB THR A 37 30.572 25.322 33.369 1.00 0.00 C ATOM 548 OG1 THR A 37 30.783 25.501 34.753 1.00 0.00 O ATOM 549 CG2 THR A 37 31.274 24.040 32.968 1.00 0.00 C ATOM 0 H THR A 37 31.821 27.348 34.270 1.00 0.00 H new ATOM 0 HA THR A 37 31.650 26.152 31.662 1.00 0.00 H new ATOM 0 HB THR A 37 29.499 25.267 33.186 1.00 0.00 H new ATOM 0 HG1 THR A 37 30.448 24.719 35.239 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.912 23.218 33.586 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.067 23.824 31.920 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.349 24.154 33.110 1.00 0.00 H new ATOM 557 N LYS A 38 29.666 28.527 32.209 1.00 0.00 N ATOM 558 CA LYS A 38 28.568 29.372 31.702 1.00 0.00 C ATOM 559 C LYS A 38 29.124 30.451 30.764 1.00 0.00 C ATOM 560 O LYS A 38 30.253 30.909 30.959 1.00 0.00 O ATOM 561 CB LYS A 38 27.792 30.007 32.877 1.00 0.00 C ATOM 562 CG LYS A 38 27.480 29.087 34.076 1.00 0.00 C ATOM 563 CD LYS A 38 26.624 27.863 33.718 1.00 0.00 C ATOM 564 CE LYS A 38 26.236 27.058 34.964 1.00 0.00 C ATOM 565 NZ LYS A 38 27.335 26.193 35.457 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.304 29.041 32.816 1.00 0.00 H new ATOM 0 HA LYS A 38 27.874 28.750 31.136 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.364 30.860 33.242 1.00 0.00 H new ATOM 0 HB3 LYS A 38 26.850 30.397 32.492 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.419 28.746 34.513 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.964 29.667 34.841 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.722 28.189 33.200 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.174 27.223 33.028 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.938 27.745 35.756 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.368 26.439 34.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 27.016 25.673 36.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 27.604 25.517 34.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 28.156 26.782 35.703 1.00 0.00 H new ATOM 579 N CYS A 39 28.353 30.880 29.760 1.00 0.00 N ATOM 580 CA CYS A 39 28.780 31.922 28.814 1.00 0.00 C ATOM 581 C CYS A 39 28.056 33.269 28.996 1.00 0.00 C ATOM 582 O CYS A 39 26.845 33.329 29.238 1.00 0.00 O ATOM 583 CB CYS A 39 28.697 31.437 27.357 1.00 0.00 C ATOM 584 SG CYS A 39 29.533 32.587 26.221 1.00 0.00 S ATOM 0 H CYS A 39 27.417 30.517 29.578 1.00 0.00 H new ATOM 0 HA CYS A 39 29.826 32.114 29.053 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.151 30.449 27.275 1.00 0.00 H new ATOM 0 HB3 CYS A 39 27.652 31.333 27.066 1.00 0.00 H new ATOM 589 N LYS A 40 28.823 34.351 28.814 1.00 0.00 N ATOM 590 CA LYS A 40 28.390 35.753 28.682 1.00 0.00 C ATOM 591 C LYS A 40 29.087 36.369 27.468 1.00 0.00 C ATOM 592 O LYS A 40 30.079 35.827 26.975 1.00 0.00 O ATOM 593 CB LYS A 40 28.732 36.549 29.963 1.00 0.00 C ATOM 594 CG LYS A 40 27.582 36.510 30.976 1.00 0.00 C ATOM 595 CD LYS A 40 27.859 37.267 32.284 1.00 0.00 C ATOM 596 CE LYS A 40 27.941 38.789 32.086 1.00 0.00 C ATOM 597 NZ LYS A 40 28.046 39.500 33.385 1.00 0.00 N1+ ATOM 0 H LYS A 40 29.837 34.266 28.750 1.00 0.00 H new ATOM 0 HA LYS A 40 27.309 35.791 28.544 1.00 0.00 H new ATOM 0 HB2 LYS A 40 29.633 36.137 30.418 1.00 0.00 H new ATOM 0 HB3 LYS A 40 28.952 37.584 29.701 1.00 0.00 H new ATOM 0 HG2 LYS A 40 26.690 36.929 30.510 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.359 35.470 31.213 1.00 0.00 H new ATOM 0 HD2 LYS A 40 27.072 37.041 33.003 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.795 36.910 32.714 1.00 0.00 H new ATOM 0 HE2 LYS A 40 28.805 39.031 31.467 1.00 0.00 H new ATOM 0 HE3 LYS A 40 27.057 39.136 31.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 28.100 40.525 33.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 27.210 39.288 33.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 28.903 39.186 33.884 1.00 0.00 H new ATOM 611 N CYS A 41 28.608 37.514 26.990 1.00 0.00 N ATOM 612 CA CYS A 41 29.376 38.278 26.013 1.00 0.00 C ATOM 613 C CYS A 41 30.423 39.176 26.695 1.00 0.00 C ATOM 614 O CYS A 41 30.225 39.657 27.817 1.00 0.00 O ATOM 615 CB CYS A 41 28.479 39.043 25.050 1.00 0.00 C ATOM 616 SG CYS A 41 27.257 38.043 24.133 1.00 0.00 S ATOM 0 H CYS A 41 27.713 37.926 27.255 1.00 0.00 H new ATOM 0 HA CYS A 41 29.929 37.564 25.403 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.945 39.809 25.612 1.00 0.00 H new ATOM 0 HB3 CYS A 41 29.111 39.560 24.328 1.00 0.00 H new ATOM 621 N GLY A 42 31.544 39.382 26.002 1.00 0.00 N ATOM 622 CA GLY A 42 32.718 40.094 26.495 1.00 0.00 C ATOM 623 C GLY A 42 32.641 41.589 26.204 1.00 0.00 C ATOM 624 O GLY A 42 32.124 42.357 27.014 1.00 0.00 O ATOM 0 H GLY A 42 31.661 39.044 25.047 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.812 39.938 27.570 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.614 39.680 26.033 1.00 0.00 H new ATOM 628 N VAL A 43 33.126 41.992 25.031 1.00 0.00 N ATOM 629 CA VAL A 43 33.133 43.362 24.501 1.00 0.00 C ATOM 630 C VAL A 43 32.735 43.362 23.013 1.00 0.00 C ATOM 631 O VAL A 43 32.690 42.291 22.408 1.00 0.00 O ATOM 632 CB VAL A 43 34.533 43.995 24.695 1.00 0.00 C ATOM 633 CG1 VAL A 43 34.915 44.061 26.176 1.00 0.00 C ATOM 634 CG2 VAL A 43 35.644 43.244 23.948 1.00 0.00 C ATOM 0 H VAL A 43 33.553 41.332 24.381 1.00 0.00 H new ATOM 0 HA VAL A 43 32.403 43.959 25.048 1.00 0.00 H new ATOM 0 HB VAL A 43 34.452 44.999 24.278 1.00 0.00 H new ATOM 0 HG11 VAL A 43 35.903 44.510 26.277 1.00 0.00 H new ATOM 0 HG12 VAL A 43 34.185 44.666 26.714 1.00 0.00 H new ATOM 0 HG13 VAL A 43 34.930 43.054 26.593 1.00 0.00 H new ATOM 0 HG21 VAL A 43 36.599 43.738 24.125 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.694 42.217 24.308 1.00 0.00 H new ATOM 0 HG23 VAL A 43 35.428 43.244 22.880 1.00 0.00 H new ATOM 644 N PRO A 44 32.438 44.516 22.391 1.00 0.00 N ATOM 645 CA PRO A 44 32.293 44.647 20.939 1.00 0.00 C ATOM 646 C PRO A 44 33.476 44.047 20.162 1.00 0.00 C ATOM 647 O PRO A 44 34.629 44.298 20.514 1.00 0.00 O ATOM 648 CB PRO A 44 32.186 46.156 20.697 1.00 0.00 C ATOM 649 CG PRO A 44 31.514 46.667 21.968 1.00 0.00 C ATOM 650 CD PRO A 44 32.096 45.761 23.053 1.00 0.00 C ATOM 0 HA PRO A 44 31.423 44.096 20.582 1.00 0.00 H new ATOM 0 HB2 PRO A 44 33.166 46.610 20.549 1.00 0.00 H new ATOM 0 HB3 PRO A 44 31.593 46.380 19.810 1.00 0.00 H new ATOM 0 HG2 PRO A 44 31.744 47.716 22.152 1.00 0.00 H new ATOM 0 HG3 PRO A 44 30.429 46.584 21.912 1.00 0.00 H new ATOM 0 HD2 PRO A 44 32.975 46.215 23.510 1.00 0.00 H new ATOM 0 HD3 PRO A 44 31.373 45.593 23.851 1.00 0.00 H new ATOM 658 N ILE A 45 33.217 43.290 19.090 1.00 0.00 N ATOM 659 CA ILE A 45 34.267 42.560 18.341 1.00 0.00 C ATOM 660 C ILE A 45 35.267 43.445 17.597 1.00 0.00 C ATOM 661 O ILE A 45 36.385 42.997 17.350 1.00 0.00 O ATOM 662 CB ILE A 45 33.658 41.568 17.322 1.00 0.00 C ATOM 663 CG1 ILE A 45 32.847 42.256 16.195 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.802 40.517 18.034 1.00 0.00 C ATOM 665 CD1 ILE A 45 33.668 42.493 14.918 1.00 0.00 C ATOM 0 H ILE A 45 32.279 43.161 18.711 1.00 0.00 H new ATOM 0 HA ILE A 45 34.814 42.034 19.123 1.00 0.00 H new ATOM 0 HB ILE A 45 34.502 41.079 16.836 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.980 41.642 15.953 1.00 0.00 H new ATOM 0 HG13 ILE A 45 32.469 43.211 16.559 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.383 39.830 17.299 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.420 39.962 18.739 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.992 41.011 18.571 1.00 0.00 H new ATOM 0 HD11 ILE A 45 33.043 42.977 14.168 1.00 0.00 H new ATOM 0 HD12 ILE A 45 34.521 43.132 15.147 1.00 0.00 H new ATOM 0 HD13 ILE A 45 34.024 41.538 14.532 1.00 0.00 H new