USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 259 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 1 ILE N :NH3+ 138:sc= -0.0753 (180deg=-0.279) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -35:sc= 0.281 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.03) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.236 X(o=-0.24,f=-0.23) USER MOD Single : A 28 LYS NZ :NH3+ -113:sc= -0.245 (180deg=-1.71!) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0.364 (180deg=0.256) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.414 0.216 -0.227 1.00 15.03 N ATOM 2 CA ILE A 1 2.183 0.258 -1.464 1.00 0.31 C ATOM 3 C ILE A 1 3.625 -0.178 -1.230 1.00 22.45 C ATOM 4 O ILE A 1 4.229 0.160 -0.213 1.00 22.13 O ATOM 5 CB ILE A 1 2.180 1.669 -2.081 1.00 54.32 C ATOM 6 CG1 ILE A 1 2.562 2.711 -1.028 1.00 13.31 C ATOM 7 CG2 ILE A 1 0.815 1.984 -2.675 1.00 52.30 C ATOM 8 CD1 ILE A 1 3.275 3.916 -1.601 1.00 23.23 C ATOM 0 H1 ILE A 1 0.808 1.059 -0.166 1.00 15.03 H new ATOM 0 H2 ILE A 1 0.821 -0.638 -0.216 1.00 15.03 H new ATOM 0 H3 ILE A 1 2.063 0.197 0.585 1.00 15.03 H new ATOM 0 HA ILE A 1 1.704 -0.434 -2.157 1.00 0.31 H new ATOM 0 HB ILE A 1 2.919 1.701 -2.881 1.00 54.32 H new ATOM 0 HG12 ILE A 1 1.660 3.043 -0.513 1.00 13.31 H new ATOM 0 HG13 ILE A 1 3.201 2.242 -0.280 1.00 13.31 H new ATOM 0 HG21 ILE A 1 0.828 2.985 -3.107 1.00 52.30 H new ATOM 0 HG22 ILE A 1 0.579 1.256 -3.452 1.00 52.30 H new ATOM 0 HG23 ILE A 1 0.058 1.937 -1.892 1.00 52.30 H new ATOM 0 HD11 ILE A 1 3.515 4.613 -0.798 1.00 23.23 H new ATOM 0 HD12 ILE A 1 4.195 3.596 -2.091 1.00 23.23 H new ATOM 0 HD13 ILE A 1 2.630 4.409 -2.328 1.00 23.23 H new ATOM 20 N ASN A 2 4.172 -0.931 -2.179 1.00 54.21 N ATOM 21 CA ASN A 2 5.544 -1.413 -2.077 1.00 22.11 C ATOM 22 C ASN A 2 6.538 -0.276 -2.292 1.00 51.35 C ATOM 23 O ASN A 2 6.730 0.191 -3.415 1.00 71.14 O ATOM 24 CB ASN A 2 5.794 -2.524 -3.099 1.00 31.12 C ATOM 25 CG ASN A 2 6.912 -3.458 -2.676 1.00 53.34 C ATOM 26 OD1 ASN A 2 8.024 -3.019 -2.384 1.00 65.52 O ATOM 27 ND2 ASN A 2 6.620 -4.753 -2.643 1.00 12.34 N ATOM 0 H ASN A 2 3.686 -1.220 -3.028 1.00 54.21 H new ATOM 0 HA ASN A 2 5.688 -1.813 -1.073 1.00 22.11 H new ATOM 0 HB2 ASN A 2 4.878 -3.098 -3.239 1.00 31.12 H new ATOM 0 HB3 ASN A 2 6.041 -2.079 -4.063 1.00 31.12 H new ATOM 0 HD21 ASN A 2 7.332 -5.429 -2.367 1.00 12.34 H new ATOM 0 HD22 ASN A 2 5.684 -5.071 -2.894 1.00 12.34 H new ATOM 34 N VAL A 3 7.168 0.166 -1.208 1.00 70.25 N ATOM 35 CA VAL A 3 8.143 1.247 -1.278 1.00 45.24 C ATOM 36 C VAL A 3 9.444 0.859 -0.585 1.00 5.42 C ATOM 37 O VAL A 3 9.436 0.164 0.431 1.00 3.45 O ATOM 38 CB VAL A 3 7.598 2.537 -0.638 1.00 51.42 C ATOM 39 CG1 VAL A 3 8.647 3.638 -0.677 1.00 23.12 C ATOM 40 CG2 VAL A 3 6.322 2.981 -1.338 1.00 43.02 C ATOM 0 H VAL A 3 7.020 -0.208 -0.271 1.00 70.25 H new ATOM 0 HA VAL A 3 8.338 1.429 -2.335 1.00 45.24 H new ATOM 0 HB VAL A 3 7.361 2.331 0.406 1.00 51.42 H new ATOM 0 HG11 VAL A 3 8.243 4.542 -0.220 1.00 23.12 H new ATOM 0 HG12 VAL A 3 9.532 3.317 -0.127 1.00 23.12 H new ATOM 0 HG13 VAL A 3 8.919 3.845 -1.712 1.00 23.12 H new ATOM 0 HG21 VAL A 3 5.951 3.894 -0.873 1.00 43.02 H new ATOM 0 HG22 VAL A 3 6.531 3.169 -2.391 1.00 43.02 H new ATOM 0 HG23 VAL A 3 5.569 2.198 -1.252 1.00 43.02 H new ATOM 50 N LYS A 4 10.563 1.314 -1.140 1.00 72.43 N ATOM 51 CA LYS A 4 11.874 1.017 -0.575 1.00 73.42 C ATOM 52 C LYS A 4 11.993 1.569 0.841 1.00 4.34 C ATOM 53 O LYS A 4 11.081 2.229 1.341 1.00 62.24 O ATOM 54 CB LYS A 4 12.977 1.604 -1.458 1.00 63.31 C ATOM 55 CG LYS A 4 13.200 0.832 -2.748 1.00 14.35 C ATOM 56 CD LYS A 4 14.582 1.093 -3.322 1.00 54.54 C ATOM 57 CE LYS A 4 14.708 2.516 -3.845 1.00 2.31 C ATOM 58 NZ LYS A 4 15.885 2.675 -4.743 1.00 62.43 N ATOM 0 H LYS A 4 10.588 1.890 -1.981 1.00 72.43 H new ATOM 0 HA LYS A 4 11.988 -0.066 -0.534 1.00 73.42 H new ATOM 0 HB2 LYS A 4 12.725 2.636 -1.701 1.00 63.31 H new ATOM 0 HB3 LYS A 4 13.909 1.628 -0.893 1.00 63.31 H new ATOM 0 HG2 LYS A 4 13.079 -0.235 -2.560 1.00 14.35 H new ATOM 0 HG3 LYS A 4 12.442 1.115 -3.478 1.00 14.35 H new ATOM 0 HD2 LYS A 4 15.335 0.918 -2.554 1.00 54.54 H new ATOM 0 HD3 LYS A 4 14.781 0.388 -4.129 1.00 54.54 H new ATOM 0 HE2 LYS A 4 13.800 2.786 -4.385 1.00 2.31 H new ATOM 0 HE3 LYS A 4 14.796 3.205 -3.005 1.00 2.31 H new ATOM 0 HZ1 LYS A 4 15.936 3.658 -5.078 1.00 62.43 H new ATOM 0 HZ2 LYS A 4 16.754 2.442 -4.221 1.00 62.43 H new ATOM 0 HZ3 LYS A 4 15.789 2.036 -5.558 1.00 62.43 H new ATOM 72 N CYS A 5 13.124 1.298 1.484 1.00 23.50 N ATOM 73 CA CYS A 5 13.364 1.768 2.843 1.00 44.22 C ATOM 74 C CYS A 5 14.599 2.663 2.898 1.00 0.42 C ATOM 75 O CYS A 5 15.584 2.423 2.200 1.00 3.44 O ATOM 76 CB CYS A 5 13.538 0.581 3.793 1.00 44.54 C ATOM 77 SG CYS A 5 14.103 1.042 5.462 1.00 14.14 S ATOM 0 H CYS A 5 13.889 0.755 1.085 1.00 23.50 H new ATOM 0 HA CYS A 5 12.499 2.352 3.157 1.00 44.22 H new ATOM 0 HB2 CYS A 5 12.588 0.053 3.875 1.00 44.54 H new ATOM 0 HB3 CYS A 5 14.254 -0.117 3.358 1.00 44.54 H new ATOM 82 N SER A 6 14.538 3.696 3.733 1.00 34.21 N ATOM 83 CA SER A 6 15.649 4.629 3.878 1.00 55.24 C ATOM 84 C SER A 6 15.529 5.419 5.177 1.00 13.32 C ATOM 85 O SER A 6 14.461 5.472 5.789 1.00 1.23 O ATOM 86 CB SER A 6 15.694 5.588 2.687 1.00 45.53 C ATOM 87 OG SER A 6 15.452 4.903 1.470 1.00 11.32 O ATOM 0 H SER A 6 13.731 3.908 4.319 1.00 34.21 H new ATOM 0 HA SER A 6 16.574 4.053 3.908 1.00 55.24 H new ATOM 0 HB2 SER A 6 14.950 6.373 2.820 1.00 45.53 H new ATOM 0 HB3 SER A 6 16.668 6.076 2.646 1.00 45.53 H new ATOM 0 HG SER A 6 15.841 4.005 1.517 1.00 11.32 H new ATOM 93 N LEU A 7 16.631 6.032 5.593 1.00 4.31 N ATOM 94 CA LEU A 7 16.652 6.821 6.820 1.00 30.34 C ATOM 95 C LEU A 7 15.563 7.888 6.800 1.00 13.21 C ATOM 96 O LEU A 7 15.055 8.272 5.746 1.00 2.32 O ATOM 97 CB LEU A 7 18.021 7.477 7.006 1.00 65.44 C ATOM 98 CG LEU A 7 19.104 6.603 7.641 1.00 72.23 C ATOM 99 CD1 LEU A 7 20.449 7.312 7.610 1.00 54.21 C ATOM 100 CD2 LEU A 7 18.724 6.237 9.068 1.00 22.21 C ATOM 0 H LEU A 7 17.523 5.998 5.099 1.00 4.31 H new ATOM 0 HA LEU A 7 16.462 6.149 7.657 1.00 30.34 H new ATOM 0 HB2 LEU A 7 18.377 7.811 6.031 1.00 65.44 H new ATOM 0 HB3 LEU A 7 17.894 8.368 7.621 1.00 65.44 H new ATOM 0 HG LEU A 7 19.189 5.684 7.061 1.00 72.23 H new ATOM 0 HD11 LEU A 7 21.207 6.675 8.066 1.00 54.21 H new ATOM 0 HD12 LEU A 7 20.726 7.522 6.577 1.00 54.21 H new ATOM 0 HD13 LEU A 7 20.380 8.248 8.165 1.00 54.21 H new ATOM 0 HD21 LEU A 7 19.506 5.615 9.505 1.00 22.21 H new ATOM 0 HD22 LEU A 7 18.611 7.146 9.659 1.00 22.21 H new ATOM 0 HD23 LEU A 7 17.783 5.687 9.064 1.00 22.21 H new ATOM 112 N PRO A 8 15.195 8.382 7.992 1.00 21.40 N ATOM 113 CA PRO A 8 14.165 9.414 8.138 1.00 74.13 C ATOM 114 C PRO A 8 14.622 10.769 7.608 1.00 21.32 C ATOM 115 O PRO A 8 13.803 11.642 7.324 1.00 2.34 O ATOM 116 CB PRO A 8 13.939 9.479 9.650 1.00 4.33 C ATOM 117 CG PRO A 8 15.218 8.998 10.245 1.00 73.12 C ATOM 118 CD PRO A 8 15.758 7.970 9.289 1.00 13.12 C ATOM 0 HA PRO A 8 13.266 9.176 7.569 1.00 74.13 H new ATOM 0 HB2 PRO A 8 13.709 10.494 9.973 1.00 4.33 H new ATOM 0 HB3 PRO A 8 13.101 8.851 9.952 1.00 4.33 H new ATOM 0 HG2 PRO A 8 15.922 9.820 10.373 1.00 73.12 H new ATOM 0 HG3 PRO A 8 15.051 8.565 11.231 1.00 73.12 H new ATOM 0 HD2 PRO A 8 16.848 7.970 9.272 1.00 13.12 H new ATOM 0 HD3 PRO A 8 15.443 6.963 9.562 1.00 13.12 H new ATOM 126 N GLN A 9 15.934 10.935 7.478 1.00 43.35 N ATOM 127 CA GLN A 9 16.500 12.185 6.982 1.00 75.30 C ATOM 128 C GLN A 9 16.334 12.295 5.470 1.00 54.41 C ATOM 129 O GLN A 9 16.325 13.394 4.916 1.00 5.55 O ATOM 130 CB GLN A 9 17.980 12.282 7.353 1.00 64.41 C ATOM 131 CG GLN A 9 18.829 11.165 6.766 1.00 51.32 C ATOM 132 CD GLN A 9 20.315 11.434 6.892 1.00 5.11 C ATOM 133 OE1 GLN A 9 21.003 11.667 5.897 1.00 32.52 O ATOM 134 NE2 GLN A 9 20.821 11.404 8.120 1.00 74.02 N ATOM 0 H GLN A 9 16.625 10.221 7.709 1.00 43.35 H new ATOM 0 HA GLN A 9 15.961 13.009 7.449 1.00 75.30 H new ATOM 0 HB2 GLN A 9 18.370 13.241 7.011 1.00 64.41 H new ATOM 0 HB3 GLN A 9 18.076 12.268 8.439 1.00 64.41 H new ATOM 0 HG2 GLN A 9 18.589 10.229 7.270 1.00 51.32 H new ATOM 0 HG3 GLN A 9 18.575 11.035 5.714 1.00 51.32 H new ATOM 0 HE21 GLN A 9 20.215 11.207 8.917 1.00 74.02 H new ATOM 0 HE22 GLN A 9 21.815 11.578 8.266 1.00 74.02 H new ATOM 143 N GLN A 10 16.202 11.150 4.809 1.00 60.04 N ATOM 144 CA GLN A 10 16.037 11.119 3.360 1.00 5.32 C ATOM 145 C GLN A 10 14.695 10.504 2.978 1.00 44.13 C ATOM 146 O GLN A 10 14.510 10.045 1.850 1.00 33.23 O ATOM 147 CB GLN A 10 17.177 10.330 2.713 1.00 53.01 C ATOM 148 CG GLN A 10 18.464 11.126 2.571 1.00 24.45 C ATOM 149 CD GLN A 10 19.309 10.665 1.400 1.00 41.21 C ATOM 150 OE1 GLN A 10 19.642 9.485 1.285 1.00 14.12 O ATOM 151 NE2 GLN A 10 19.661 11.597 0.521 1.00 23.45 N ATOM 0 H GLN A 10 16.206 10.232 5.253 1.00 60.04 H new ATOM 0 HA GLN A 10 16.062 12.145 2.994 1.00 5.32 H new ATOM 0 HB2 GLN A 10 17.375 9.439 3.309 1.00 53.01 H new ATOM 0 HB3 GLN A 10 16.859 9.990 1.727 1.00 53.01 H new ATOM 0 HG2 GLN A 10 18.222 12.181 2.446 1.00 24.45 H new ATOM 0 HG3 GLN A 10 19.044 11.038 3.490 1.00 24.45 H new ATOM 0 HE21 GLN A 10 19.363 12.563 0.655 1.00 23.45 H new ATOM 0 HE22 GLN A 10 20.229 11.346 -0.288 1.00 23.45 H new ATOM 160 N CYS A 11 13.762 10.498 3.923 1.00 20.25 N ATOM 161 CA CYS A 11 12.437 9.938 3.687 1.00 53.41 C ATOM 162 C CYS A 11 11.425 11.042 3.392 1.00 1.21 C ATOM 163 O CYS A 11 10.218 10.801 3.367 1.00 72.14 O ATOM 164 CB CYS A 11 11.980 9.124 4.899 1.00 63.32 C ATOM 165 SG CYS A 11 10.628 7.956 4.543 1.00 14.54 S ATOM 0 H CYS A 11 13.899 10.875 4.861 1.00 20.25 H new ATOM 0 HA CYS A 11 12.497 9.282 2.819 1.00 53.41 H new ATOM 0 HB2 CYS A 11 12.831 8.569 5.292 1.00 63.32 H new ATOM 0 HB3 CYS A 11 11.657 9.809 5.683 1.00 63.32 H new ATOM 170 N ILE A 12 11.926 12.252 3.170 1.00 44.52 N ATOM 171 CA ILE A 12 11.067 13.392 2.875 1.00 1.55 C ATOM 172 C ILE A 12 10.434 13.261 1.495 1.00 55.23 C ATOM 173 O ILE A 12 9.291 13.667 1.282 1.00 13.13 O ATOM 174 CB ILE A 12 11.847 14.718 2.946 1.00 2.51 C ATOM 175 CG1 ILE A 12 12.264 15.014 4.388 1.00 12.23 C ATOM 176 CG2 ILE A 12 11.007 15.857 2.387 1.00 4.44 C ATOM 177 CD1 ILE A 12 13.483 14.239 4.836 1.00 34.54 C ATOM 0 H ILE A 12 12.923 12.468 3.189 1.00 44.52 H new ATOM 0 HA ILE A 12 10.283 13.400 3.632 1.00 1.55 H new ATOM 0 HB ILE A 12 12.748 14.625 2.340 1.00 2.51 H new ATOM 0 HG12 ILE A 12 12.465 16.081 4.488 1.00 12.23 H new ATOM 0 HG13 ILE A 12 11.432 14.783 5.053 1.00 12.23 H new ATOM 0 HG21 ILE A 12 11.572 16.788 2.444 1.00 4.44 H new ATOM 0 HG22 ILE A 12 10.756 15.648 1.347 1.00 4.44 H new ATOM 0 HG23 ILE A 12 10.090 15.953 2.969 1.00 4.44 H new ATOM 0 HD11 ILE A 12 13.721 14.499 5.868 1.00 34.54 H new ATOM 0 HD12 ILE A 12 13.280 13.170 4.769 1.00 34.54 H new ATOM 0 HD13 ILE A 12 14.329 14.488 4.195 1.00 34.54 H new ATOM 189 N LYS A 13 11.183 12.690 0.558 1.00 72.31 N ATOM 190 CA LYS A 13 10.695 12.501 -0.803 1.00 71.11 C ATOM 191 C LYS A 13 9.389 11.713 -0.808 1.00 53.24 C ATOM 192 O LYS A 13 8.351 12.188 -1.271 1.00 43.11 O ATOM 193 CB LYS A 13 11.745 11.774 -1.647 1.00 14.11 C ATOM 194 CG LYS A 13 12.514 12.691 -2.582 1.00 24.22 C ATOM 195 CD LYS A 13 13.603 11.939 -3.329 1.00 20.42 C ATOM 196 CE LYS A 13 14.990 12.377 -2.883 1.00 54.13 C ATOM 197 NZ LYS A 13 15.306 13.761 -3.335 1.00 34.44 N ATOM 0 H LYS A 13 12.131 12.350 0.716 1.00 72.31 H new ATOM 0 HA LYS A 13 10.508 13.484 -1.235 1.00 71.11 H new ATOM 0 HB2 LYS A 13 12.449 11.272 -0.983 1.00 14.11 H new ATOM 0 HB3 LYS A 13 11.253 10.999 -2.235 1.00 14.11 H new ATOM 0 HG2 LYS A 13 11.826 13.143 -3.297 1.00 24.22 H new ATOM 0 HG3 LYS A 13 12.959 13.505 -2.010 1.00 24.22 H new ATOM 0 HD2 LYS A 13 13.487 10.868 -3.162 1.00 20.42 H new ATOM 0 HD3 LYS A 13 13.494 12.108 -4.400 1.00 20.42 H new ATOM 0 HE2 LYS A 13 15.055 12.326 -1.796 1.00 54.13 H new ATOM 0 HE3 LYS A 13 15.734 11.686 -3.280 1.00 54.13 H new ATOM 0 HZ1 LYS A 13 16.315 13.956 -3.178 1.00 34.44 H new ATOM 0 HZ2 LYS A 13 15.089 13.853 -4.348 1.00 34.44 H new ATOM 0 HZ3 LYS A 13 14.734 14.442 -2.795 1.00 34.44 H new ATOM 211 N PRO A 14 9.438 10.481 -0.281 1.00 34.10 N ATOM 212 CA PRO A 14 8.266 9.602 -0.212 1.00 1.44 C ATOM 213 C PRO A 14 7.229 10.097 0.791 1.00 24.24 C ATOM 214 O PRO A 14 6.119 9.570 0.863 1.00 71.51 O ATOM 215 CB PRO A 14 8.853 8.264 0.242 1.00 21.51 C ATOM 216 CG PRO A 14 10.100 8.625 0.972 1.00 24.34 C ATOM 217 CD PRO A 14 10.640 9.850 0.289 1.00 42.42 C ATOM 0 HA PRO A 14 7.738 9.550 -1.164 1.00 1.44 H new ATOM 0 HB2 PRO A 14 8.159 7.726 0.887 1.00 21.51 H new ATOM 0 HB3 PRO A 14 9.066 7.616 -0.608 1.00 21.51 H new ATOM 0 HG2 PRO A 14 9.893 8.824 2.023 1.00 24.34 H new ATOM 0 HG3 PRO A 14 10.822 7.809 0.938 1.00 24.34 H new ATOM 0 HD2 PRO A 14 11.146 10.512 0.992 1.00 42.42 H new ATOM 0 HD3 PRO A 14 11.364 9.593 -0.484 1.00 42.42 H new ATOM 225 N CYS A 15 7.598 11.113 1.565 1.00 64.44 N ATOM 226 CA CYS A 15 6.701 11.679 2.564 1.00 32.10 C ATOM 227 C CYS A 15 6.318 13.111 2.202 1.00 11.02 C ATOM 228 O CYS A 15 6.112 13.951 3.078 1.00 1.14 O ATOM 229 CB CYS A 15 7.358 11.648 3.945 1.00 14.45 C ATOM 230 SG CYS A 15 7.500 9.981 4.665 1.00 71.35 S ATOM 0 H CYS A 15 8.513 11.561 1.519 1.00 64.44 H new ATOM 0 HA CYS A 15 5.794 11.074 2.587 1.00 32.10 H new ATOM 0 HB2 CYS A 15 8.353 12.086 3.872 1.00 14.45 H new ATOM 0 HB3 CYS A 15 6.782 12.277 4.624 1.00 14.45 H new ATOM 235 N LYS A 16 6.224 13.383 0.905 1.00 70.51 N ATOM 236 CA LYS A 16 5.864 14.712 0.425 1.00 65.40 C ATOM 237 C LYS A 16 4.366 14.957 0.574 1.00 44.13 C ATOM 238 O LYS A 16 3.939 16.064 0.900 1.00 14.42 O ATOM 239 CB LYS A 16 6.276 14.876 -1.040 1.00 20.12 C ATOM 240 CG LYS A 16 5.679 13.826 -1.961 1.00 21.12 C ATOM 241 CD LYS A 16 6.087 14.055 -3.406 1.00 42.24 C ATOM 242 CE LYS A 16 7.336 13.265 -3.765 1.00 62.20 C ATOM 243 NZ LYS A 16 7.755 13.499 -5.175 1.00 4.44 N ATOM 0 H LYS A 16 6.392 12.700 0.167 1.00 70.51 H new ATOM 0 HA LYS A 16 6.396 15.446 1.030 1.00 65.40 H new ATOM 0 HB2 LYS A 16 5.973 15.865 -1.385 1.00 20.12 H new ATOM 0 HB3 LYS A 16 7.363 14.833 -1.110 1.00 20.12 H new ATOM 0 HG2 LYS A 16 6.003 12.835 -1.643 1.00 21.12 H new ATOM 0 HG3 LYS A 16 4.592 13.846 -1.881 1.00 21.12 H new ATOM 0 HD2 LYS A 16 5.270 13.765 -4.066 1.00 42.24 H new ATOM 0 HD3 LYS A 16 6.268 15.117 -3.570 1.00 42.24 H new ATOM 0 HE2 LYS A 16 8.148 13.545 -3.094 1.00 62.20 H new ATOM 0 HE3 LYS A 16 7.149 12.202 -3.613 1.00 62.20 H new ATOM 0 HZ1 LYS A 16 8.610 12.943 -5.380 1.00 4.44 H new ATOM 0 HZ2 LYS A 16 6.990 13.208 -5.817 1.00 4.44 H new ATOM 0 HZ3 LYS A 16 7.958 14.510 -5.314 1.00 4.44 H new ATOM 257 N ASP A 17 3.575 13.918 0.334 1.00 73.33 N ATOM 258 CA ASP A 17 2.124 14.020 0.444 1.00 41.14 C ATOM 259 C ASP A 17 1.701 14.203 1.898 1.00 51.23 C ATOM 260 O ASP A 17 0.641 14.761 2.180 1.00 30.14 O ATOM 261 CB ASP A 17 1.458 12.774 -0.141 1.00 73.15 C ATOM 262 CG ASP A 17 1.903 12.493 -1.563 1.00 71.22 C ATOM 263 OD1 ASP A 17 1.881 13.430 -2.389 1.00 11.05 O ATOM 264 OD2 ASP A 17 2.274 11.336 -1.850 1.00 61.33 O ATOM 0 H ASP A 17 3.913 12.995 0.062 1.00 73.33 H new ATOM 0 HA ASP A 17 1.802 14.894 -0.122 1.00 41.14 H new ATOM 0 HB2 ASP A 17 1.690 11.913 0.486 1.00 73.15 H new ATOM 0 HB3 ASP A 17 0.376 12.901 -0.120 1.00 73.15 H new ATOM 269 N ALA A 18 2.536 13.729 2.816 1.00 22.30 N ATOM 270 CA ALA A 18 2.249 13.841 4.241 1.00 61.14 C ATOM 271 C ALA A 18 2.702 15.190 4.787 1.00 3.34 C ATOM 272 O ALA A 18 2.194 15.662 5.804 1.00 62.51 O ATOM 273 CB ALA A 18 2.918 12.708 5.005 1.00 64.03 C ATOM 0 H ALA A 18 3.417 13.263 2.599 1.00 22.30 H new ATOM 0 HA ALA A 18 1.170 13.768 4.376 1.00 61.14 H new ATOM 0 HB1 ALA A 18 2.695 12.804 6.068 1.00 64.03 H new ATOM 0 HB2 ALA A 18 2.542 11.752 4.641 1.00 64.03 H new ATOM 0 HB3 ALA A 18 3.997 12.755 4.855 1.00 64.03 H new ATOM 279 N GLY A 19 3.663 15.808 4.106 1.00 74.22 N ATOM 280 CA GLY A 19 4.169 17.097 4.539 1.00 34.03 C ATOM 281 C GLY A 19 4.977 17.002 5.818 1.00 45.22 C ATOM 282 O GLY A 19 5.134 17.990 6.535 1.00 23.43 O ATOM 0 H GLY A 19 4.100 15.438 3.262 1.00 74.22 H new ATOM 0 HA2 GLY A 19 4.790 17.523 3.751 1.00 34.03 H new ATOM 0 HA3 GLY A 19 3.333 17.780 4.691 1.00 34.03 H new ATOM 286 N MET A 20 5.491 15.810 6.104 1.00 0.42 N ATOM 287 CA MET A 20 6.288 15.591 7.306 1.00 72.23 C ATOM 288 C MET A 20 7.772 15.501 6.965 1.00 10.41 C ATOM 289 O MET A 20 8.156 15.576 5.798 1.00 71.12 O ATOM 290 CB MET A 20 5.838 14.312 8.015 1.00 14.45 C ATOM 291 CG MET A 20 4.611 14.504 8.893 1.00 4.31 C ATOM 292 SD MET A 20 3.662 12.986 9.102 1.00 61.42 S ATOM 293 CE MET A 20 2.083 13.643 9.634 1.00 5.40 C ATOM 0 H MET A 20 5.370 14.982 5.521 1.00 0.42 H new ATOM 0 HA MET A 20 6.137 16.440 7.972 1.00 72.23 H new ATOM 0 HB2 MET A 20 5.624 13.548 7.268 1.00 14.45 H new ATOM 0 HB3 MET A 20 6.658 13.938 8.628 1.00 14.45 H new ATOM 0 HG2 MET A 20 4.923 14.870 9.871 1.00 4.31 H new ATOM 0 HG3 MET A 20 3.972 15.270 8.454 1.00 4.31 H new ATOM 0 HE1 MET A 20 1.386 12.822 9.804 1.00 5.40 H new ATOM 0 HE2 MET A 20 2.216 14.205 10.559 1.00 5.40 H new ATOM 0 HE3 MET A 20 1.685 14.303 8.863 1.00 5.40 H new ATOM 303 N ARG A 21 8.601 15.342 7.991 1.00 25.31 N ATOM 304 CA ARG A 21 10.043 15.244 7.800 1.00 64.13 C ATOM 305 C ARG A 21 10.572 13.912 8.324 1.00 43.01 C ATOM 306 O ARG A 21 11.152 13.125 7.576 1.00 62.42 O ATOM 307 CB ARG A 21 10.753 16.400 8.507 1.00 52.34 C ATOM 308 CG ARG A 21 10.657 17.721 7.760 1.00 24.21 C ATOM 309 CD ARG A 21 11.432 18.820 8.471 1.00 62.44 C ATOM 310 NE ARG A 21 12.833 18.460 8.671 1.00 63.32 N ATOM 311 CZ ARG A 21 13.646 19.103 9.501 1.00 1.52 C ATOM 312 NH1 ARG A 21 13.199 20.134 10.205 1.00 2.32 N ATOM 313 NH2 ARG A 21 14.909 18.716 9.629 1.00 53.10 N ATOM 0 H ARG A 21 8.299 15.278 8.963 1.00 25.31 H new ATOM 0 HA ARG A 21 10.247 15.301 6.731 1.00 64.13 H new ATOM 0 HB2 ARG A 21 10.326 16.523 9.502 1.00 52.34 H new ATOM 0 HB3 ARG A 21 11.804 16.143 8.640 1.00 52.34 H new ATOM 0 HG2 ARG A 21 11.044 17.597 6.748 1.00 24.21 H new ATOM 0 HG3 ARG A 21 9.611 18.013 7.668 1.00 24.21 H new ATOM 0 HD2 ARG A 21 11.374 19.740 7.889 1.00 62.44 H new ATOM 0 HD3 ARG A 21 10.969 19.024 9.436 1.00 62.44 H new ATOM 0 HE ARG A 21 13.208 17.671 8.144 1.00 63.32 H new ATOM 0 HH11 ARG A 21 12.229 20.435 10.110 1.00 2.32 H new ATOM 0 HH12 ARG A 21 13.825 20.626 10.842 1.00 2.32 H new ATOM 0 HH21 ARG A 21 15.257 17.923 9.089 1.00 53.10 H new ATOM 0 HH22 ARG A 21 15.532 19.211 10.267 1.00 53.10 H new ATOM 327 N PHE A 22 10.369 13.667 9.614 1.00 32.00 N ATOM 328 CA PHE A 22 10.826 12.431 10.239 1.00 42.40 C ATOM 329 C PHE A 22 9.947 11.255 9.825 1.00 21.24 C ATOM 330 O PHE A 22 9.033 11.403 9.016 1.00 40.25 O ATOM 331 CB PHE A 22 10.823 12.574 11.762 1.00 4.14 C ATOM 332 CG PHE A 22 11.945 13.424 12.287 1.00 41.10 C ATOM 333 CD1 PHE A 22 12.029 14.766 11.954 1.00 51.53 C ATOM 334 CD2 PHE A 22 12.915 12.881 13.114 1.00 43.23 C ATOM 335 CE1 PHE A 22 13.060 15.551 12.434 1.00 25.44 C ATOM 336 CE2 PHE A 22 13.949 13.661 13.598 1.00 61.41 C ATOM 337 CZ PHE A 22 14.021 14.997 13.258 1.00 0.35 C ATOM 0 H PHE A 22 9.891 14.308 10.247 1.00 32.00 H new ATOM 0 HA PHE A 22 11.844 12.237 9.901 1.00 42.40 H new ATOM 0 HB2 PHE A 22 9.873 13.006 12.076 1.00 4.14 H new ATOM 0 HB3 PHE A 22 10.887 11.583 12.212 1.00 4.14 H new ATOM 0 HD1 PHE A 22 11.280 15.204 11.311 1.00 51.53 H new ATOM 0 HD2 PHE A 22 12.863 11.837 13.384 1.00 43.23 H new ATOM 0 HE1 PHE A 22 13.115 16.596 12.166 1.00 25.44 H new ATOM 0 HE2 PHE A 22 14.699 13.226 14.241 1.00 61.41 H new ATOM 0 HZ PHE A 22 14.827 15.608 13.635 1.00 0.35 H new ATOM 347 N GLY A 23 10.232 10.084 10.388 1.00 12.33 N ATOM 348 CA GLY A 23 9.459 8.899 10.066 1.00 64.31 C ATOM 349 C GLY A 23 10.032 7.645 10.696 1.00 33.34 C ATOM 350 O GLY A 23 10.727 7.712 11.710 1.00 64.20 O ATOM 0 H GLY A 23 10.984 9.935 11.061 1.00 12.33 H new ATOM 0 HA2 GLY A 23 8.432 9.036 10.405 1.00 64.31 H new ATOM 0 HA3 GLY A 23 9.424 8.775 8.984 1.00 64.31 H new ATOM 354 N LYS A 24 9.738 6.496 10.097 1.00 73.11 N ATOM 355 CA LYS A 24 10.227 5.220 10.605 1.00 20.12 C ATOM 356 C LYS A 24 10.126 4.135 9.538 1.00 24.41 C ATOM 357 O LYS A 24 9.121 4.033 8.835 1.00 71.44 O ATOM 358 CB LYS A 24 9.435 4.804 11.847 1.00 54.43 C ATOM 359 CG LYS A 24 9.894 3.488 12.449 1.00 20.11 C ATOM 360 CD LYS A 24 11.307 3.589 12.998 1.00 63.11 C ATOM 361 CE LYS A 24 11.686 2.349 13.794 1.00 10.50 C ATOM 362 NZ LYS A 24 11.313 2.477 15.230 1.00 11.20 N ATOM 0 H LYS A 24 9.163 6.423 9.258 1.00 73.11 H new ATOM 0 HA LYS A 24 11.276 5.343 10.875 1.00 20.12 H new ATOM 0 HB2 LYS A 24 9.519 5.587 12.600 1.00 54.43 H new ATOM 0 HB3 LYS A 24 8.380 4.726 11.585 1.00 54.43 H new ATOM 0 HG2 LYS A 24 9.212 3.195 13.248 1.00 20.11 H new ATOM 0 HG3 LYS A 24 9.852 2.706 11.691 1.00 20.11 H new ATOM 0 HD2 LYS A 24 12.009 3.723 12.175 1.00 63.11 H new ATOM 0 HD3 LYS A 24 11.389 4.470 13.634 1.00 63.11 H new ATOM 0 HE2 LYS A 24 11.191 1.477 13.366 1.00 10.50 H new ATOM 0 HE3 LYS A 24 12.759 2.178 13.711 1.00 10.50 H new ATOM 0 HZ1 LYS A 24 11.588 1.612 15.738 1.00 11.20 H new ATOM 0 HZ2 LYS A 24 11.805 3.294 15.645 1.00 11.20 H new ATOM 0 HZ3 LYS A 24 10.285 2.615 15.311 1.00 11.20 H new ATOM 376 N CYS A 25 11.174 3.325 9.424 1.00 73.32 N ATOM 377 CA CYS A 25 11.203 2.246 8.444 1.00 64.04 C ATOM 378 C CYS A 25 10.562 0.981 9.007 1.00 12.30 C ATOM 379 O CYS A 25 10.810 0.605 10.152 1.00 34.31 O ATOM 380 CB CYS A 25 12.644 1.954 8.019 1.00 50.44 C ATOM 381 SG CYS A 25 12.807 0.572 6.844 1.00 62.40 S ATOM 0 H CYS A 25 12.014 3.396 9.998 1.00 73.32 H new ATOM 0 HA CYS A 25 10.631 2.565 7.573 1.00 64.04 H new ATOM 0 HB2 CYS A 25 13.068 2.852 7.569 1.00 50.44 H new ATOM 0 HB3 CYS A 25 13.236 1.733 8.907 1.00 50.44 H new ATOM 386 N MET A 26 9.737 0.330 8.194 1.00 54.33 N ATOM 387 CA MET A 26 9.061 -0.893 8.610 1.00 15.24 C ATOM 388 C MET A 26 8.770 -1.789 7.411 1.00 61.11 C ATOM 389 O MET A 26 8.333 -1.316 6.363 1.00 73.42 O ATOM 390 CB MET A 26 7.758 -0.558 9.339 1.00 54.10 C ATOM 391 CG MET A 26 7.931 -0.366 10.837 1.00 71.50 C ATOM 392 SD MET A 26 6.443 -0.780 11.767 1.00 74.52 S ATOM 393 CE MET A 26 6.935 -2.328 12.523 1.00 50.24 C ATOM 0 H MET A 26 9.520 0.629 7.243 1.00 54.33 H new ATOM 0 HA MET A 26 9.722 -1.430 9.290 1.00 15.24 H new ATOM 0 HB2 MET A 26 7.335 0.351 8.911 1.00 54.10 H new ATOM 0 HB3 MET A 26 7.038 -1.357 9.164 1.00 54.10 H new ATOM 0 HG2 MET A 26 8.757 -0.986 11.186 1.00 71.50 H new ATOM 0 HG3 MET A 26 8.203 0.670 11.037 1.00 71.50 H new ATOM 0 HE1 MET A 26 6.117 -2.711 13.133 1.00 50.24 H new ATOM 0 HE2 MET A 26 7.178 -3.052 11.745 1.00 50.24 H new ATOM 0 HE3 MET A 26 7.810 -2.164 13.152 1.00 50.24 H new ATOM 403 N ASN A 27 9.017 -3.085 7.573 1.00 72.14 N ATOM 404 CA ASN A 27 8.782 -4.047 6.502 1.00 63.20 C ATOM 405 C ASN A 27 9.459 -3.599 5.210 1.00 22.32 C ATOM 406 O ASN A 27 8.839 -3.574 4.147 1.00 34.11 O ATOM 407 CB ASN A 27 7.281 -4.226 6.269 1.00 73.13 C ATOM 408 CG ASN A 27 6.970 -5.425 5.393 1.00 5.22 C ATOM 409 OD1 ASN A 27 6.461 -5.281 4.282 1.00 51.52 O ATOM 410 ND2 ASN A 27 7.277 -6.617 5.892 1.00 41.21 N ATOM 0 H ASN A 27 9.379 -3.493 8.435 1.00 72.14 H new ATOM 0 HA ASN A 27 9.212 -5.002 6.804 1.00 63.20 H new ATOM 0 HB2 ASN A 27 6.778 -4.341 7.229 1.00 73.13 H new ATOM 0 HB3 ASN A 27 6.878 -3.326 5.804 1.00 73.13 H new ATOM 0 HD21 ASN A 27 7.092 -7.460 5.349 1.00 41.21 H new ATOM 0 HD22 ASN A 27 7.698 -6.689 6.818 1.00 41.21 H new ATOM 417 N LYS A 28 10.736 -3.247 5.309 1.00 4.45 N ATOM 418 CA LYS A 28 11.500 -2.801 4.150 1.00 60.20 C ATOM 419 C LYS A 28 10.810 -1.627 3.462 1.00 22.34 C ATOM 420 O LYS A 28 10.974 -1.414 2.261 1.00 62.31 O ATOM 421 CB LYS A 28 11.679 -3.953 3.158 1.00 23.04 C ATOM 422 CG LYS A 28 12.236 -5.218 3.789 1.00 14.34 C ATOM 423 CD LYS A 28 12.299 -6.359 2.788 1.00 33.13 C ATOM 424 CE LYS A 28 10.957 -7.063 2.661 1.00 75.25 C ATOM 425 NZ LYS A 28 10.087 -6.419 1.638 1.00 41.43 N ATOM 0 H LYS A 28 11.264 -3.262 6.181 1.00 4.45 H new ATOM 0 HA LYS A 28 12.480 -2.472 4.497 1.00 60.20 H new ATOM 0 HB2 LYS A 28 10.716 -4.179 2.699 1.00 23.04 H new ATOM 0 HB3 LYS A 28 12.346 -3.632 2.358 1.00 23.04 H new ATOM 0 HG2 LYS A 28 13.234 -5.021 4.181 1.00 14.34 H new ATOM 0 HG3 LYS A 28 11.613 -5.509 4.635 1.00 14.34 H new ATOM 0 HD2 LYS A 28 12.603 -5.974 1.815 1.00 33.13 H new ATOM 0 HD3 LYS A 28 13.059 -7.076 3.099 1.00 33.13 H new ATOM 0 HE2 LYS A 28 11.119 -8.107 2.395 1.00 75.25 H new ATOM 0 HE3 LYS A 28 10.450 -7.055 3.626 1.00 75.25 H new ATOM 0 HZ1 LYS A 28 9.266 -5.984 2.105 1.00 41.43 H new ATOM 0 HZ2 LYS A 28 10.627 -5.686 1.135 1.00 41.43 H new ATOM 0 HZ3 LYS A 28 9.760 -7.136 0.959 1.00 41.43 H new ATOM 439 N LYS A 29 10.039 -0.867 4.232 1.00 11.11 N ATOM 440 CA LYS A 29 9.326 0.288 3.699 1.00 71.34 C ATOM 441 C LYS A 29 9.571 1.524 4.558 1.00 24.43 C ATOM 442 O LYS A 29 10.037 1.420 5.694 1.00 50.24 O ATOM 443 CB LYS A 29 7.826 -0.004 3.623 1.00 55.03 C ATOM 444 CG LYS A 29 7.148 0.605 2.407 1.00 3.12 C ATOM 445 CD LYS A 29 5.635 0.598 2.550 1.00 65.03 C ATOM 446 CE LYS A 29 5.096 -0.817 2.694 1.00 51.23 C ATOM 447 NZ LYS A 29 5.448 -1.667 1.523 1.00 41.33 N ATOM 0 H LYS A 29 9.892 -1.030 5.228 1.00 11.11 H new ATOM 0 HA LYS A 29 9.704 0.485 2.696 1.00 71.34 H new ATOM 0 HB2 LYS A 29 7.675 -1.083 3.610 1.00 55.03 H new ATOM 0 HB3 LYS A 29 7.345 0.375 4.525 1.00 55.03 H new ATOM 0 HG2 LYS A 29 7.497 1.629 2.269 1.00 3.12 H new ATOM 0 HG3 LYS A 29 7.433 0.049 1.514 1.00 3.12 H new ATOM 0 HD2 LYS A 29 5.348 1.188 3.420 1.00 65.03 H new ATOM 0 HD3 LYS A 29 5.184 1.074 1.679 1.00 65.03 H new ATOM 0 HE2 LYS A 29 5.496 -1.267 3.603 1.00 51.23 H new ATOM 0 HE3 LYS A 29 4.012 -0.783 2.805 1.00 51.23 H new ATOM 0 HZ1 LYS A 29 4.952 -2.578 1.594 1.00 41.33 H new ATOM 0 HZ2 LYS A 29 5.164 -1.185 0.646 1.00 41.33 H new ATOM 0 HZ3 LYS A 29 6.475 -1.832 1.510 1.00 41.33 H new ATOM 461 N CYS A 30 9.254 2.692 4.011 1.00 43.03 N ATOM 462 CA CYS A 30 9.439 3.948 4.727 1.00 1.22 C ATOM 463 C CYS A 30 8.098 4.518 5.181 1.00 42.01 C ATOM 464 O CYS A 30 7.155 4.614 4.395 1.00 22.04 O ATOM 465 CB CYS A 30 10.163 4.963 3.841 1.00 45.31 C ATOM 466 SG CYS A 30 11.272 6.087 4.750 1.00 14.33 S ATOM 0 H CYS A 30 8.867 2.795 3.073 1.00 43.03 H new ATOM 0 HA CYS A 30 10.047 3.748 5.610 1.00 1.22 H new ATOM 0 HB2 CYS A 30 10.743 4.426 3.091 1.00 45.31 H new ATOM 0 HB3 CYS A 30 9.421 5.556 3.306 1.00 45.31 H new ATOM 471 N ARG A 31 8.022 4.895 6.453 1.00 33.31 N ATOM 472 CA ARG A 31 6.797 5.454 7.012 1.00 52.11 C ATOM 473 C ARG A 31 6.998 6.914 7.409 1.00 35.31 C ATOM 474 O ARG A 31 8.088 7.312 7.821 1.00 54.25 O ATOM 475 CB ARG A 31 6.348 4.641 8.227 1.00 34.13 C ATOM 476 CG ARG A 31 6.381 3.138 8.001 1.00 40.31 C ATOM 477 CD ARG A 31 5.752 2.386 9.163 1.00 62.30 C ATOM 478 NE ARG A 31 5.005 1.213 8.716 1.00 45.03 N ATOM 479 CZ ARG A 31 3.872 1.282 8.026 1.00 43.41 C ATOM 480 NH1 ARG A 31 3.358 2.462 7.706 1.00 65.03 N ATOM 481 NH2 ARG A 31 3.251 0.170 7.654 1.00 1.35 N ATOM 0 H ARG A 31 8.794 4.824 7.116 1.00 33.31 H new ATOM 0 HA ARG A 31 6.023 5.407 6.246 1.00 52.11 H new ATOM 0 HB2 ARG A 31 6.988 4.886 9.074 1.00 34.13 H new ATOM 0 HB3 ARG A 31 5.334 4.937 8.497 1.00 34.13 H new ATOM 0 HG2 ARG A 31 5.851 2.896 7.080 1.00 40.31 H new ATOM 0 HG3 ARG A 31 7.413 2.811 7.870 1.00 40.31 H new ATOM 0 HD2 ARG A 31 6.532 2.076 9.859 1.00 62.30 H new ATOM 0 HD3 ARG A 31 5.085 3.054 9.709 1.00 62.30 H new ATOM 0 HE ARG A 31 5.374 0.290 8.946 1.00 45.03 H new ATOM 0 HH11 ARG A 31 3.833 3.319 7.990 1.00 65.03 H new ATOM 0 HH12 ARG A 31 2.488 2.513 7.176 1.00 65.03 H new ATOM 0 HH21 ARG A 31 3.644 -0.739 7.898 1.00 1.35 H new ATOM 0 HH22 ARG A 31 2.381 0.225 7.124 1.00 1.35 H new ATOM 495 N CYS A 32 5.939 7.707 7.283 1.00 71.24 N ATOM 496 CA CYS A 32 5.998 9.122 7.627 1.00 53.32 C ATOM 497 C CYS A 32 5.487 9.359 9.045 1.00 20.22 C ATOM 498 O CYS A 32 4.452 8.822 9.441 1.00 25.55 O ATOM 499 CB CYS A 32 5.175 9.945 6.633 1.00 21.20 C ATOM 500 SG CYS A 32 5.475 9.519 4.887 1.00 31.34 S ATOM 0 H CYS A 32 5.029 7.393 6.945 1.00 71.24 H new ATOM 0 HA CYS A 32 7.040 9.439 7.577 1.00 53.32 H new ATOM 0 HB2 CYS A 32 4.116 9.808 6.853 1.00 21.20 H new ATOM 0 HB3 CYS A 32 5.397 11.002 6.781 1.00 21.20 H new