USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 329 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 GLY N :NH3+ -117:sc= 0.113 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0073 X(o=-0.0073,f=-0.099) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -177:sc= 2.08 (180deg=2.02) USER MOD Single : A 17 LYS NZ :NH3+ -169:sc= 1.03 (180deg=0.886) USER MOD Single : A 19 MET CE :methyl -125:sc=-0.00897 (180deg=-0.759) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.0451 K(o=0.045,f=-6.5!) USER MOD Single : A 31 HIS : no HD1:sc= -0.758 K(o=-0.76,f=-2.1) USER MOD Single : A 33 THR OG1 : rot -39:sc=0.000298 USER MOD Single : A 34 ASN : amide:sc= 0.647 K(o=0.65,f=-0.065) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -1.18 X(o=-1.2,f=-1.6) USER MOD Single : A 42 SER OG : rot 180:sc= -0.122 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.233 7.677 -7.912 1.00 0.00 N ATOM 2 CA GLY A 1 -13.433 6.898 -7.601 1.00 0.00 C ATOM 3 C GLY A 1 -14.136 7.439 -6.374 1.00 0.00 C ATOM 4 O GLY A 1 -13.591 8.286 -5.656 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.344 8.129 -8.842 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.096 8.408 -7.186 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.405 7.047 -7.930 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.114 6.919 -8.452 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.160 5.856 -7.437 1.00 0.00 H new ATOM 8 N LEU A 2 -15.372 6.992 -6.151 1.00 0.00 N ATOM 9 CA LEU A 2 -16.201 7.405 -5.030 1.00 0.00 C ATOM 10 C LEU A 2 -16.891 6.161 -4.502 1.00 0.00 C ATOM 11 O LEU A 2 -17.684 5.554 -5.222 1.00 0.00 O ATOM 12 CB LEU A 2 -17.212 8.475 -5.478 1.00 0.00 C ATOM 13 CG LEU A 2 -17.868 9.271 -4.340 1.00 0.00 C ATOM 14 CD1 LEU A 2 -18.617 8.422 -3.309 1.00 0.00 C ATOM 15 CD2 LEU A 2 -16.831 10.133 -3.620 1.00 0.00 C ATOM 0 H LEU A 2 -15.831 6.317 -6.762 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.602 7.857 -4.240 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.706 9.174 -6.144 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -17.996 7.990 -6.060 1.00 0.00 H new ATOM 0 HG LEU A 2 -18.618 9.891 -4.831 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -19.046 9.071 -2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -19.415 7.868 -3.804 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -17.924 7.721 -2.842 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -17.315 10.689 -2.817 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.054 9.494 -3.201 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.384 10.831 -4.327 1.00 0.00 H new ATOM 27 N GLU A 3 -16.562 5.799 -3.269 1.00 0.00 N ATOM 28 CA GLU A 3 -17.056 4.655 -2.526 1.00 0.00 C ATOM 29 C GLU A 3 -17.273 5.097 -1.066 1.00 0.00 C ATOM 30 O GLU A 3 -16.959 6.237 -0.712 1.00 0.00 O ATOM 31 CB GLU A 3 -15.973 3.563 -2.635 1.00 0.00 C ATOM 32 CG GLU A 3 -15.957 2.856 -4.003 1.00 0.00 C ATOM 33 CD GLU A 3 -17.150 1.919 -4.139 1.00 0.00 C ATOM 34 OE1 GLU A 3 -17.193 0.899 -3.407 1.00 0.00 O ATOM 35 OE2 GLU A 3 -18.107 2.227 -4.890 1.00 0.00 O ATOM 0 H GLU A 3 -15.892 6.341 -2.724 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.001 4.270 -2.908 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.996 4.011 -2.454 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.134 2.822 -1.852 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.978 3.598 -4.801 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.031 2.292 -4.116 1.00 0.00 H new ATOM 42 N HIS A 4 -17.816 4.228 -0.208 1.00 0.00 N ATOM 43 CA HIS A 4 -18.062 4.490 1.216 1.00 0.00 C ATOM 44 C HIS A 4 -17.480 3.371 2.097 1.00 0.00 C ATOM 45 O HIS A 4 -17.502 3.474 3.325 1.00 0.00 O ATOM 46 CB HIS A 4 -19.556 4.745 1.488 1.00 0.00 C ATOM 47 CG HIS A 4 -19.832 5.416 2.822 1.00 0.00 C ATOM 48 ND1 HIS A 4 -19.240 6.572 3.288 1.00 0.00 N ATOM 49 CD2 HIS A 4 -20.728 5.016 3.780 1.00 0.00 C ATOM 50 CE1 HIS A 4 -19.766 6.858 4.489 1.00 0.00 C ATOM 51 NE2 HIS A 4 -20.656 5.921 4.846 1.00 0.00 N ATOM 0 H HIS A 4 -18.106 3.293 -0.493 1.00 0.00 H new ATOM 0 HA HIS A 4 -17.537 5.406 1.489 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -19.960 5.367 0.689 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -20.089 3.795 1.453 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -21.376 4.154 3.722 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -19.509 7.722 5.084 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -21.178 5.876 5.721 1.00 0.00 H new ATOM 59 N MET A 5 -16.946 2.302 1.507 1.00 0.00 N ATOM 60 CA MET A 5 -16.331 1.172 2.195 1.00 0.00 C ATOM 61 C MET A 5 -15.106 0.798 1.364 1.00 0.00 C ATOM 62 O MET A 5 -15.180 -0.026 0.449 1.00 0.00 O ATOM 63 CB MET A 5 -17.318 0.009 2.431 1.00 0.00 C ATOM 64 CG MET A 5 -18.193 -0.329 1.218 1.00 0.00 C ATOM 65 SD MET A 5 -19.214 -1.808 1.373 1.00 0.00 S ATOM 66 CE MET A 5 -19.414 -2.205 -0.386 1.00 0.00 C ATOM 0 H MET A 5 -16.931 2.197 0.492 1.00 0.00 H new ATOM 0 HA MET A 5 -16.027 1.435 3.208 1.00 0.00 H new ATOM 0 HB2 MET A 5 -16.754 -0.879 2.717 1.00 0.00 H new ATOM 0 HB3 MET A 5 -17.964 0.261 3.272 1.00 0.00 H new ATOM 0 HG2 MET A 5 -18.846 0.520 1.017 1.00 0.00 H new ATOM 0 HG3 MET A 5 -17.546 -0.447 0.349 1.00 0.00 H new ATOM 0 HE1 MET A 5 -20.025 -3.102 -0.489 1.00 0.00 H new ATOM 0 HE2 MET A 5 -19.902 -1.373 -0.894 1.00 0.00 H new ATOM 0 HE3 MET A 5 -18.435 -2.379 -0.833 1.00 0.00 H new ATOM 76 N ALA A 6 -13.988 1.488 1.606 1.00 0.00 N ATOM 77 CA ALA A 6 -12.722 1.267 0.918 1.00 0.00 C ATOM 78 C ALA A 6 -12.085 0.014 1.527 1.00 0.00 C ATOM 79 O ALA A 6 -11.081 0.078 2.239 1.00 0.00 O ATOM 80 CB ALA A 6 -11.852 2.521 1.063 1.00 0.00 C ATOM 0 H ALA A 6 -13.941 2.232 2.302 1.00 0.00 H new ATOM 0 HA ALA A 6 -12.849 1.099 -0.151 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.902 2.366 0.552 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.367 3.374 0.621 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.668 2.716 2.119 1.00 0.00 H new ATOM 86 N ASP A 7 -12.714 -1.140 1.306 1.00 0.00 N ATOM 87 CA ASP A 7 -12.271 -2.430 1.825 1.00 0.00 C ATOM 88 C ASP A 7 -11.323 -3.054 0.818 1.00 0.00 C ATOM 89 O ASP A 7 -10.401 -3.785 1.180 1.00 0.00 O ATOM 90 CB ASP A 7 -13.473 -3.300 2.232 1.00 0.00 C ATOM 91 CG ASP A 7 -14.024 -2.901 3.611 1.00 0.00 C ATOM 92 OD1 ASP A 7 -13.207 -2.522 4.494 1.00 0.00 O ATOM 93 OD2 ASP A 7 -15.257 -2.990 3.814 1.00 0.00 O ATOM 0 H ASP A 7 -13.565 -1.203 0.748 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.707 -2.316 2.751 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.260 -3.205 1.484 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.174 -4.348 2.249 1.00 0.00 H new ATOM 98 N GLU A 8 -11.476 -2.660 -0.447 1.00 0.00 N ATOM 99 CA GLU A 8 -10.636 -3.099 -1.539 1.00 0.00 C ATOM 100 C GLU A 8 -9.292 -2.333 -1.502 1.00 0.00 C ATOM 101 O GLU A 8 -8.447 -2.478 -2.389 1.00 0.00 O ATOM 102 CB GLU A 8 -11.410 -2.934 -2.853 1.00 0.00 C ATOM 103 CG GLU A 8 -11.666 -1.501 -3.350 1.00 0.00 C ATOM 104 CD GLU A 8 -11.431 -1.409 -4.864 1.00 0.00 C ATOM 105 OE1 GLU A 8 -10.270 -1.177 -5.271 1.00 0.00 O ATOM 106 OE2 GLU A 8 -12.379 -1.633 -5.653 1.00 0.00 O ATOM 0 H GLU A 8 -12.208 -2.011 -0.737 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.383 -4.155 -1.449 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.867 -3.469 -3.633 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -12.375 -3.428 -2.740 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -12.689 -1.205 -3.116 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.006 -0.806 -2.830 1.00 0.00 H new ATOM 113 N GLU A 9 -9.084 -1.486 -0.492 1.00 0.00 N ATOM 114 CA GLU A 9 -7.887 -0.685 -0.276 1.00 0.00 C ATOM 115 C GLU A 9 -6.922 -1.397 0.688 1.00 0.00 C ATOM 116 O GLU A 9 -5.824 -0.905 0.927 1.00 0.00 O ATOM 117 CB GLU A 9 -8.300 0.705 0.233 1.00 0.00 C ATOM 118 CG GLU A 9 -7.294 1.780 -0.198 1.00 0.00 C ATOM 119 CD GLU A 9 -7.540 3.101 0.523 1.00 0.00 C ATOM 120 OE1 GLU A 9 -8.494 3.841 0.184 1.00 0.00 O ATOM 121 OE2 GLU A 9 -6.786 3.395 1.476 1.00 0.00 O ATOM 0 H GLU A 9 -9.786 -1.336 0.233 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.349 -0.559 -1.216 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.289 0.955 -0.150 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.374 0.689 1.320 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.281 1.435 0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.364 1.934 -1.275 1.00 0.00 H new ATOM 128 N LYS A 10 -7.316 -2.530 1.285 1.00 0.00 N ATOM 129 CA LYS A 10 -6.482 -3.291 2.199 1.00 0.00 C ATOM 130 C LYS A 10 -5.515 -4.109 1.369 1.00 0.00 C ATOM 131 O LYS A 10 -5.921 -4.956 0.568 1.00 0.00 O ATOM 132 CB LYS A 10 -7.310 -4.206 3.114 1.00 0.00 C ATOM 133 CG LYS A 10 -7.921 -3.413 4.274 1.00 0.00 C ATOM 134 CD LYS A 10 -9.244 -2.721 3.942 1.00 0.00 C ATOM 135 CE LYS A 10 -9.551 -1.716 5.043 1.00 0.00 C ATOM 136 NZ LYS A 10 -10.809 -0.987 4.797 1.00 0.00 N ATOM 0 H LYS A 10 -8.238 -2.942 1.138 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.948 -2.602 2.854 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.103 -4.683 2.537 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.678 -5.003 3.506 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.080 -4.088 5.115 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.204 -2.660 4.600 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.177 -2.218 2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.046 -3.455 3.864 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.615 -2.235 5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.730 -1.004 5.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.952 -0.279 5.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.759 -0.511 3.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.604 -1.657 4.799 1.00 0.00 H new ATOM 150 N LEU A 11 -4.233 -3.847 1.562 1.00 0.00 N ATOM 151 CA LEU A 11 -3.153 -4.524 0.861 1.00 0.00 C ATOM 152 C LEU A 11 -3.115 -6.036 1.160 1.00 0.00 C ATOM 153 O LEU A 11 -3.572 -6.466 2.222 1.00 0.00 O ATOM 154 CB LEU A 11 -1.839 -3.794 1.192 1.00 0.00 C ATOM 155 CG LEU A 11 -1.598 -2.568 0.289 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.138 -3.007 -1.102 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.826 -1.666 0.108 1.00 0.00 C ATOM 0 H LEU A 11 -3.907 -3.143 2.224 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.317 -4.474 -0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.858 -3.475 2.234 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.005 -4.488 1.086 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.831 -1.990 0.805 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.973 -2.128 -1.725 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.209 -3.571 -1.017 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.904 -3.636 -1.557 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.570 -0.828 -0.541 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.636 -2.240 -0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.146 -1.288 1.079 1.00 0.00 H new ATOM 169 N PRO A 12 -2.562 -6.851 0.238 1.00 0.00 N ATOM 170 CA PRO A 12 -2.460 -8.305 0.364 1.00 0.00 C ATOM 171 C PRO A 12 -1.533 -8.760 1.493 1.00 0.00 C ATOM 172 O PRO A 12 -0.779 -7.951 2.034 1.00 0.00 O ATOM 173 CB PRO A 12 -1.926 -8.813 -0.978 1.00 0.00 C ATOM 174 CG PRO A 12 -1.311 -7.600 -1.650 1.00 0.00 C ATOM 175 CD PRO A 12 -2.012 -6.406 -1.029 1.00 0.00 C ATOM 0 HA PRO A 12 -3.441 -8.709 0.613 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.186 -9.600 -0.834 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.727 -9.235 -1.585 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.235 -7.558 -1.480 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.462 -7.628 -2.729 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.313 -5.583 -0.879 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.801 -6.038 -1.684 1.00 0.00 H new ATOM 183 N PRO A 13 -1.533 -10.066 1.818 1.00 0.00 N ATOM 184 CA PRO A 13 -0.702 -10.635 2.866 1.00 0.00 C ATOM 185 C PRO A 13 0.771 -10.347 2.591 1.00 0.00 C ATOM 186 O PRO A 13 1.324 -10.783 1.575 1.00 0.00 O ATOM 187 CB PRO A 13 -1.024 -12.134 2.909 1.00 0.00 C ATOM 188 CG PRO A 13 -1.658 -12.417 1.554 1.00 0.00 C ATOM 189 CD PRO A 13 -2.368 -11.107 1.242 1.00 0.00 C ATOM 0 HA PRO A 13 -0.907 -10.192 3.841 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.124 -12.731 3.061 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.706 -12.372 3.726 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.911 -12.663 0.800 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.354 -13.255 1.599 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.482 -10.969 0.167 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.369 -11.091 1.673 1.00 0.00 H new ATOM 197 N GLY A 14 1.377 -9.600 3.505 1.00 0.00 N ATOM 198 CA GLY A 14 2.770 -9.182 3.501 1.00 0.00 C ATOM 199 C GLY A 14 2.940 -7.722 3.130 1.00 0.00 C ATOM 200 O GLY A 14 3.878 -7.075 3.590 1.00 0.00 O ATOM 0 H GLY A 14 0.875 -9.248 4.320 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.200 -9.355 4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.329 -9.799 2.797 1.00 0.00 H new ATOM 204 N TRP A 15 2.034 -7.170 2.328 1.00 0.00 N ATOM 205 CA TRP A 15 2.125 -5.789 1.913 1.00 0.00 C ATOM 206 C TRP A 15 1.389 -4.887 2.894 1.00 0.00 C ATOM 207 O TRP A 15 0.366 -5.253 3.476 1.00 0.00 O ATOM 208 CB TRP A 15 1.590 -5.656 0.499 1.00 0.00 C ATOM 209 CG TRP A 15 2.424 -6.333 -0.539 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.355 -7.626 -0.931 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.470 -5.732 -1.344 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.232 -7.834 -1.978 1.00 0.00 N ATOM 213 CE2 TRP A 15 3.928 -6.688 -2.293 1.00 0.00 C ATOM 214 CE3 TRP A 15 4.022 -4.439 -1.401 1.00 0.00 C ATOM 215 CZ2 TRP A 15 4.867 -6.366 -3.282 1.00 0.00 C ATOM 216 CZ3 TRP A 15 4.965 -4.104 -2.388 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.395 -5.064 -3.324 1.00 0.00 C ATOM 0 H TRP A 15 1.226 -7.669 1.955 1.00 0.00 H new ATOM 0 HA TRP A 15 3.167 -5.469 1.913 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.582 -6.068 0.464 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.510 -4.598 0.251 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.715 -8.378 -0.494 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.350 -8.726 -2.458 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.718 -3.696 -0.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.181 -7.108 -4.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.363 -3.101 -2.429 1.00 0.00 H new ATOM 0 HH2 TRP A 15 6.128 -4.801 -4.072 1.00 0.00 H new ATOM 228 N GLU A 16 1.873 -3.654 2.967 1.00 0.00 N ATOM 229 CA GLU A 16 1.411 -2.577 3.815 1.00 0.00 C ATOM 230 C GLU A 16 1.557 -1.254 3.076 1.00 0.00 C ATOM 231 O GLU A 16 2.592 -0.998 2.465 1.00 0.00 O ATOM 232 CB GLU A 16 2.338 -2.536 5.041 1.00 0.00 C ATOM 233 CG GLU A 16 1.816 -3.411 6.180 1.00 0.00 C ATOM 234 CD GLU A 16 0.735 -2.659 6.961 1.00 0.00 C ATOM 235 OE1 GLU A 16 -0.456 -2.711 6.568 1.00 0.00 O ATOM 236 OE2 GLU A 16 1.121 -1.900 7.882 1.00 0.00 O ATOM 0 H GLU A 16 2.660 -3.365 2.387 1.00 0.00 H new ATOM 0 HA GLU A 16 0.369 -2.732 4.096 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.335 -2.871 4.754 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.435 -1.507 5.389 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.408 -4.339 5.780 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.635 -3.683 6.846 1.00 0.00 H new ATOM 243 N LYS A 17 0.529 -0.410 3.109 1.00 0.00 N ATOM 244 CA LYS A 17 0.539 0.905 2.482 1.00 0.00 C ATOM 245 C LYS A 17 1.167 1.894 3.459 1.00 0.00 C ATOM 246 O LYS A 17 0.599 2.142 4.530 1.00 0.00 O ATOM 247 CB LYS A 17 -0.895 1.314 2.122 1.00 0.00 C ATOM 248 CG LYS A 17 -0.917 2.660 1.376 1.00 0.00 C ATOM 249 CD LYS A 17 -2.338 3.142 1.055 1.00 0.00 C ATOM 250 CE LYS A 17 -2.990 3.806 2.271 1.00 0.00 C ATOM 251 NZ LYS A 17 -4.309 4.390 1.954 1.00 0.00 N ATOM 0 H LYS A 17 -0.349 -0.626 3.581 1.00 0.00 H new ATOM 0 HA LYS A 17 1.122 0.891 1.561 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.351 0.543 1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.494 1.388 3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.411 3.413 1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.353 2.565 0.448 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.306 3.849 0.226 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.946 2.298 0.730 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.104 3.069 3.066 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.332 4.587 2.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.625 4.984 2.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.234 4.971 1.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.998 3.627 1.797 1.00 0.00 H new ATOM 265 N ARG A 18 2.314 2.477 3.124 1.00 0.00 N ATOM 266 CA ARG A 18 3.036 3.456 3.942 1.00 0.00 C ATOM 267 C ARG A 18 3.143 4.752 3.150 1.00 0.00 C ATOM 268 O ARG A 18 2.525 4.903 2.096 1.00 0.00 O ATOM 269 CB ARG A 18 4.447 2.943 4.298 1.00 0.00 C ATOM 270 CG ARG A 18 4.492 1.579 5.008 1.00 0.00 C ATOM 271 CD ARG A 18 4.189 1.784 6.496 1.00 0.00 C ATOM 272 NE ARG A 18 3.689 0.561 7.151 1.00 0.00 N ATOM 273 CZ ARG A 18 4.330 -0.179 8.063 1.00 0.00 C ATOM 274 NH1 ARG A 18 5.593 0.072 8.392 1.00 0.00 N ATOM 275 NH2 ARG A 18 3.676 -1.170 8.647 1.00 0.00 N ATOM 0 H ARG A 18 2.787 2.275 2.243 1.00 0.00 H new ATOM 0 HA ARG A 18 2.495 3.620 4.874 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.033 2.876 3.381 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.934 3.682 4.935 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.764 0.899 4.565 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.473 1.121 4.883 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.094 2.119 7.004 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.450 2.578 6.606 1.00 0.00 H new ATOM 0 HE ARG A 18 2.757 0.246 6.881 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.093 0.842 7.947 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.062 -0.505 9.090 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.704 -1.356 8.399 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.144 -1.748 9.345 1.00 0.00 H new ATOM 289 N MET A 19 3.845 5.735 3.693 1.00 0.00 N ATOM 290 CA MET A 19 4.077 7.020 3.079 1.00 0.00 C ATOM 291 C MET A 19 5.515 7.374 3.402 1.00 0.00 C ATOM 292 O MET A 19 5.946 7.259 4.547 1.00 0.00 O ATOM 293 CB MET A 19 3.125 8.090 3.604 1.00 0.00 C ATOM 294 CG MET A 19 3.349 9.405 2.840 1.00 0.00 C ATOM 295 SD MET A 19 2.815 10.885 3.714 1.00 0.00 S ATOM 296 CE MET A 19 4.127 10.951 4.972 1.00 0.00 C ATOM 0 H MET A 19 4.283 5.649 4.610 1.00 0.00 H new ATOM 0 HA MET A 19 3.898 6.971 2.005 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.093 7.761 3.486 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.290 8.245 4.670 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.410 9.499 2.610 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.820 9.351 1.889 1.00 0.00 H new ATOM 0 HE1 MET A 19 3.678 10.978 5.965 1.00 0.00 H new ATOM 0 HE2 MET A 19 4.760 10.068 4.884 1.00 0.00 H new ATOM 0 HE3 MET A 19 4.730 11.846 4.822 1.00 0.00 H new ATOM 306 N GLU A 20 6.244 7.779 2.374 1.00 0.00 N ATOM 307 CA GLU A 20 7.632 8.148 2.481 1.00 0.00 C ATOM 308 C GLU A 20 7.819 9.330 3.408 1.00 0.00 C ATOM 309 O GLU A 20 7.260 10.392 3.152 1.00 0.00 O ATOM 310 CB GLU A 20 8.206 8.495 1.103 1.00 0.00 C ATOM 311 CG GLU A 20 9.237 7.465 0.666 1.00 0.00 C ATOM 312 CD GLU A 20 10.533 7.515 1.483 1.00 0.00 C ATOM 313 OE1 GLU A 20 10.563 8.035 2.623 1.00 0.00 O ATOM 314 OE2 GLU A 20 11.554 7.006 0.971 1.00 0.00 O ATOM 0 H GLU A 20 5.873 7.859 1.427 1.00 0.00 H new ATOM 0 HA GLU A 20 8.164 7.290 2.893 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.400 8.541 0.371 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.665 9.483 1.135 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.802 6.469 0.749 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.473 7.623 -0.386 1.00 0.00 H new ATOM 321 N ARG A 21 8.553 9.155 4.504 1.00 0.00 N ATOM 322 CA ARG A 21 8.807 10.271 5.407 1.00 0.00 C ATOM 323 C ARG A 21 9.774 11.265 4.749 1.00 0.00 C ATOM 324 O ARG A 21 9.761 12.440 5.117 1.00 0.00 O ATOM 325 CB ARG A 21 9.353 9.779 6.750 1.00 0.00 C ATOM 326 CG ARG A 21 8.374 8.816 7.447 1.00 0.00 C ATOM 327 CD ARG A 21 8.708 8.643 8.933 1.00 0.00 C ATOM 328 NE ARG A 21 8.499 9.894 9.684 1.00 0.00 N ATOM 329 CZ ARG A 21 7.343 10.337 10.190 1.00 0.00 C ATOM 330 NH1 ARG A 21 6.229 9.628 10.066 1.00 0.00 N ATOM 331 NH2 ARG A 21 7.289 11.493 10.836 1.00 0.00 N ATOM 0 H ARG A 21 8.974 8.269 4.784 1.00 0.00 H new ATOM 0 HA ARG A 21 7.864 10.781 5.605 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.307 9.276 6.592 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.546 10.633 7.399 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.357 9.194 7.345 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.404 7.845 6.952 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.086 7.855 9.357 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.745 8.323 9.039 1.00 0.00 H new ATOM 0 HE ARG A 21 9.319 10.482 9.833 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.246 8.732 9.579 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.355 9.979 10.457 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.134 12.053 10.951 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.403 11.823 11.218 1.00 0.00 H new ATOM 345 N SER A 22 10.552 10.821 3.750 1.00 0.00 N ATOM 346 CA SER A 22 11.511 11.642 3.028 1.00 0.00 C ATOM 347 C SER A 22 10.816 12.872 2.425 1.00 0.00 C ATOM 348 O SER A 22 11.238 13.995 2.714 1.00 0.00 O ATOM 349 CB SER A 22 12.229 10.773 1.982 1.00 0.00 C ATOM 350 OG SER A 22 13.462 11.344 1.588 1.00 0.00 O ATOM 0 H SER A 22 10.524 9.856 3.421 1.00 0.00 H new ATOM 0 HA SER A 22 12.271 12.029 3.707 1.00 0.00 H new ATOM 0 HB2 SER A 22 12.403 9.778 2.392 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.589 10.650 1.109 1.00 0.00 H new ATOM 0 HG SER A 22 13.893 10.766 0.924 1.00 0.00 H new ATOM 356 N SER A 23 9.731 12.688 1.661 1.00 0.00 N ATOM 357 CA SER A 23 9.004 13.799 1.045 1.00 0.00 C ATOM 358 C SER A 23 7.501 13.734 1.303 1.00 0.00 C ATOM 359 O SER A 23 6.877 14.780 1.458 1.00 0.00 O ATOM 360 CB SER A 23 9.285 13.817 -0.456 1.00 0.00 C ATOM 361 OG SER A 23 10.678 13.854 -0.729 1.00 0.00 O ATOM 0 H SER A 23 9.337 11.770 1.455 1.00 0.00 H new ATOM 0 HA SER A 23 9.359 14.722 1.504 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.847 12.933 -0.919 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.803 14.685 -0.906 1.00 0.00 H new ATOM 0 HG SER A 23 10.821 13.863 -1.698 1.00 0.00 H new ATOM 367 N GLY A 24 6.911 12.544 1.379 1.00 0.00 N ATOM 368 CA GLY A 24 5.493 12.372 1.644 1.00 0.00 C ATOM 369 C GLY A 24 4.739 11.726 0.507 1.00 0.00 C ATOM 370 O GLY A 24 3.681 12.240 0.139 1.00 0.00 O ATOM 0 H GLY A 24 7.413 11.665 1.256 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.371 11.765 2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.051 13.346 1.855 1.00 0.00 H new ATOM 374 N ARG A 25 5.234 10.627 -0.081 1.00 0.00 N ATOM 375 CA ARG A 25 4.517 9.973 -1.174 1.00 0.00 C ATOM 376 C ARG A 25 4.082 8.601 -0.698 1.00 0.00 C ATOM 377 O ARG A 25 4.862 7.873 -0.093 1.00 0.00 O ATOM 378 CB ARG A 25 5.363 9.946 -2.449 1.00 0.00 C ATOM 379 CG ARG A 25 4.561 9.616 -3.723 1.00 0.00 C ATOM 380 CD ARG A 25 3.800 10.810 -4.322 1.00 0.00 C ATOM 381 NE ARG A 25 2.636 11.220 -3.517 1.00 0.00 N ATOM 382 CZ ARG A 25 1.493 10.532 -3.406 1.00 0.00 C ATOM 383 NH1 ARG A 25 1.233 9.513 -4.213 1.00 0.00 N ATOM 384 NH2 ARG A 25 0.629 10.846 -2.448 1.00 0.00 N ATOM 0 H ARG A 25 6.114 10.182 0.180 1.00 0.00 H new ATOM 0 HA ARG A 25 3.623 10.535 -1.444 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.844 10.916 -2.575 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.158 9.209 -2.331 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.244 9.222 -4.475 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.848 8.824 -3.494 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.482 11.655 -4.420 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.466 10.552 -5.327 1.00 0.00 H new ATOM 0 HE ARG A 25 2.707 12.098 -3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.908 9.245 -4.929 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.358 8.997 -4.118 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.838 11.607 -1.802 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.244 10.326 -2.358 1.00 0.00 H new ATOM 398 N VAL A 26 2.800 8.309 -0.845 1.00 0.00 N ATOM 399 CA VAL A 26 2.207 7.042 -0.438 1.00 0.00 C ATOM 400 C VAL A 26 2.675 5.971 -1.413 1.00 0.00 C ATOM 401 O VAL A 26 2.894 6.261 -2.588 1.00 0.00 O ATOM 402 CB VAL A 26 0.680 7.175 -0.333 1.00 0.00 C ATOM 403 CG1 VAL A 26 0.000 5.885 0.150 1.00 0.00 C ATOM 404 CG2 VAL A 26 0.364 8.301 0.665 1.00 0.00 C ATOM 0 H VAL A 26 2.129 8.957 -1.258 1.00 0.00 H new ATOM 0 HA VAL A 26 2.534 6.746 0.559 1.00 0.00 H new ATOM 0 HB VAL A 26 0.295 7.391 -1.330 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.078 6.040 0.204 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.216 5.077 -0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.379 5.622 1.138 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.716 8.414 0.756 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.786 8.053 1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.798 9.235 0.309 1.00 0.00 H new ATOM 414 N TYR A 27 2.861 4.755 -0.909 1.00 0.00 N ATOM 415 CA TYR A 27 3.325 3.601 -1.659 1.00 0.00 C ATOM 416 C TYR A 27 2.962 2.332 -0.887 1.00 0.00 C ATOM 417 O TYR A 27 2.294 2.416 0.147 1.00 0.00 O ATOM 418 CB TYR A 27 4.842 3.715 -1.874 1.00 0.00 C ATOM 419 CG TYR A 27 5.701 3.499 -0.642 1.00 0.00 C ATOM 420 CD1 TYR A 27 5.755 4.457 0.391 1.00 0.00 C ATOM 421 CD2 TYR A 27 6.487 2.340 -0.553 1.00 0.00 C ATOM 422 CE1 TYR A 27 6.605 4.263 1.494 1.00 0.00 C ATOM 423 CE2 TYR A 27 7.307 2.119 0.564 1.00 0.00 C ATOM 424 CZ TYR A 27 7.408 3.102 1.571 1.00 0.00 C ATOM 425 OH TYR A 27 8.272 2.933 2.606 1.00 0.00 O ATOM 0 H TYR A 27 2.684 4.542 0.073 1.00 0.00 H new ATOM 0 HA TYR A 27 2.847 3.558 -2.638 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.138 2.990 -2.632 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.060 4.704 -2.277 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.141 5.344 0.335 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.461 1.612 -1.351 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.644 5.000 2.282 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.861 1.196 0.653 1.00 0.00 H new ATOM 0 HH TYR A 27 8.744 2.080 2.503 1.00 0.00 H new ATOM 435 N TYR A 28 3.355 1.168 -1.404 1.00 0.00 N ATOM 436 CA TYR A 28 3.131 -0.141 -0.804 1.00 0.00 C ATOM 437 C TYR A 28 4.495 -0.744 -0.473 1.00 0.00 C ATOM 438 O TYR A 28 5.444 -0.576 -1.230 1.00 0.00 O ATOM 439 CB TYR A 28 2.321 -1.009 -1.760 1.00 0.00 C ATOM 440 CG TYR A 28 1.044 -0.334 -2.228 1.00 0.00 C ATOM 441 CD1 TYR A 28 0.111 0.117 -1.277 1.00 0.00 C ATOM 442 CD2 TYR A 28 0.805 -0.110 -3.597 1.00 0.00 C ATOM 443 CE1 TYR A 28 -1.079 0.744 -1.681 1.00 0.00 C ATOM 444 CE2 TYR A 28 -0.376 0.535 -4.007 1.00 0.00 C ATOM 445 CZ TYR A 28 -1.332 0.949 -3.055 1.00 0.00 C ATOM 446 OH TYR A 28 -2.493 1.522 -3.469 1.00 0.00 O ATOM 0 H TYR A 28 3.859 1.112 -2.289 1.00 0.00 H new ATOM 0 HA TYR A 28 2.554 -0.067 0.118 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.934 -1.257 -2.626 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.071 -1.948 -1.267 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.312 -0.020 -0.225 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.528 -0.433 -4.332 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.798 1.068 -0.943 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.552 0.715 -5.057 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.496 1.586 -4.447 1.00 0.00 H new ATOM 456 N PHE A 29 4.623 -1.461 0.640 1.00 0.00 N ATOM 457 CA PHE A 29 5.846 -2.082 1.132 1.00 0.00 C ATOM 458 C PHE A 29 5.538 -3.493 1.596 1.00 0.00 C ATOM 459 O PHE A 29 4.569 -3.684 2.323 1.00 0.00 O ATOM 460 CB PHE A 29 6.388 -1.269 2.317 1.00 0.00 C ATOM 461 CG PHE A 29 7.666 -1.821 2.913 1.00 0.00 C ATOM 462 CD1 PHE A 29 7.624 -2.853 3.872 1.00 0.00 C ATOM 463 CD2 PHE A 29 8.905 -1.324 2.474 1.00 0.00 C ATOM 464 CE1 PHE A 29 8.821 -3.377 4.385 1.00 0.00 C ATOM 465 CE2 PHE A 29 10.099 -1.823 3.013 1.00 0.00 C ATOM 466 CZ PHE A 29 10.051 -2.840 3.977 1.00 0.00 C ATOM 0 H PHE A 29 3.829 -1.633 1.257 1.00 0.00 H new ATOM 0 HA PHE A 29 6.589 -2.109 0.335 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.565 -0.244 1.990 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.625 -1.228 3.095 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.674 -3.239 4.211 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.937 -0.554 1.718 1.00 0.00 H new ATOM 0 HE1 PHE A 29 8.795 -4.192 5.093 1.00 0.00 H new ATOM 0 HE2 PHE A 29 11.050 -1.427 2.688 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.968 -3.213 4.409 1.00 0.00 H new ATOM 476 N ASN A 30 6.312 -4.473 1.149 1.00 0.00 N ATOM 477 CA ASN A 30 6.163 -5.876 1.516 1.00 0.00 C ATOM 478 C ASN A 30 7.107 -6.229 2.663 1.00 0.00 C ATOM 479 O ASN A 30 8.319 -6.246 2.451 1.00 0.00 O ATOM 480 CB ASN A 30 6.482 -6.768 0.322 1.00 0.00 C ATOM 481 CG ASN A 30 6.125 -8.221 0.594 1.00 0.00 C ATOM 482 OD1 ASN A 30 5.717 -8.580 1.692 1.00 0.00 O ATOM 483 ND2 ASN A 30 6.312 -9.080 -0.384 1.00 0.00 N ATOM 0 H ASN A 30 7.084 -4.309 0.502 1.00 0.00 H new ATOM 0 HA ASN A 30 5.132 -6.038 1.831 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.934 -6.416 -0.552 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.543 -6.692 0.084 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.116 -10.070 -0.237 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.653 -8.756 -1.289 1.00 0.00 H new ATOM 490 N HIS A 31 6.601 -6.499 3.867 1.00 0.00 N ATOM 491 CA HIS A 31 7.441 -6.837 5.009 1.00 0.00 C ATOM 492 C HIS A 31 8.016 -8.253 4.923 1.00 0.00 C ATOM 493 O HIS A 31 8.933 -8.583 5.675 1.00 0.00 O ATOM 494 CB HIS A 31 6.661 -6.620 6.312 1.00 0.00 C ATOM 495 CG HIS A 31 5.684 -7.716 6.647 1.00 0.00 C ATOM 496 ND1 HIS A 31 6.028 -8.947 7.153 1.00 0.00 N ATOM 497 CD2 HIS A 31 4.324 -7.688 6.496 1.00 0.00 C ATOM 498 CE1 HIS A 31 4.905 -9.662 7.265 1.00 0.00 C ATOM 499 NE2 HIS A 31 3.835 -8.944 6.881 1.00 0.00 N ATOM 0 H HIS A 31 5.602 -6.489 4.074 1.00 0.00 H new ATOM 0 HA HIS A 31 8.301 -6.168 4.997 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.371 -6.521 7.133 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.119 -5.677 6.243 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.736 -6.853 6.145 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.862 -10.682 7.617 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.863 -9.252 6.872 1.00 0.00 H new ATOM 507 N ILE A 32 7.493 -9.097 4.031 1.00 0.00 N ATOM 508 CA ILE A 32 7.964 -10.471 3.879 1.00 0.00 C ATOM 509 C ILE A 32 9.368 -10.454 3.294 1.00 0.00 C ATOM 510 O ILE A 32 10.229 -11.216 3.736 1.00 0.00 O ATOM 511 CB ILE A 32 6.988 -11.299 2.999 1.00 0.00 C ATOM 512 CG1 ILE A 32 5.676 -11.530 3.781 1.00 0.00 C ATOM 513 CG2 ILE A 32 7.588 -12.635 2.512 1.00 0.00 C ATOM 514 CD1 ILE A 32 4.561 -12.165 2.945 1.00 0.00 C ATOM 0 H ILE A 32 6.734 -8.847 3.397 1.00 0.00 H new ATOM 0 HA ILE A 32 7.996 -10.954 4.856 1.00 0.00 H new ATOM 0 HB ILE A 32 6.788 -10.724 2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.883 -12.170 4.639 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.325 -10.575 4.173 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.854 -13.163 1.903 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.479 -12.438 1.916 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.855 -13.249 3.372 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.673 -12.296 3.563 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.324 -11.516 2.102 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.891 -13.136 2.575 1.00 0.00 H new ATOM 526 N THR A 33 9.603 -9.610 2.285 1.00 0.00 N ATOM 527 CA THR A 33 10.903 -9.555 1.637 1.00 0.00 C ATOM 528 C THR A 33 11.514 -8.160 1.646 1.00 0.00 C ATOM 529 O THR A 33 12.556 -7.969 1.020 1.00 0.00 O ATOM 530 CB THR A 33 10.792 -10.274 0.279 1.00 0.00 C ATOM 531 OG1 THR A 33 12.044 -10.791 -0.139 1.00 0.00 O ATOM 532 CG2 THR A 33 10.175 -9.430 -0.832 1.00 0.00 C ATOM 0 H THR A 33 8.912 -8.963 1.906 1.00 0.00 H new ATOM 0 HA THR A 33 11.654 -10.101 2.208 1.00 0.00 H new ATOM 0 HB THR A 33 10.100 -11.097 0.457 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.753 -10.152 0.084 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.135 -10.013 -1.752 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.166 -9.134 -0.546 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.783 -8.540 -0.993 1.00 0.00 H new ATOM 540 N ASN A 34 10.931 -7.215 2.392 1.00 0.00 N ATOM 541 CA ASN A 34 11.402 -5.828 2.496 1.00 0.00 C ATOM 542 C ASN A 34 11.319 -5.115 1.130 1.00 0.00 C ATOM 543 O ASN A 34 12.151 -4.264 0.812 1.00 0.00 O ATOM 544 CB ASN A 34 12.800 -5.808 3.154 1.00 0.00 C ATOM 545 CG ASN A 34 13.181 -4.505 3.846 1.00 0.00 C ATOM 546 OD1 ASN A 34 13.319 -4.472 5.067 1.00 0.00 O ATOM 547 ND2 ASN A 34 13.390 -3.412 3.129 1.00 0.00 N ATOM 0 H ASN A 34 10.099 -7.397 2.954 1.00 0.00 H new ATOM 0 HA ASN A 34 10.749 -5.250 3.149 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.850 -6.615 3.885 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.546 -6.024 2.389 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.665 -2.545 3.590 1.00 0.00 H new ATOM 0 HD22 ASN A 34 13.276 -3.437 2.116 1.00 0.00 H new ATOM 554 N ALA A 35 10.392 -5.544 0.266 1.00 0.00 N ATOM 555 CA ALA A 35 10.174 -4.965 -1.059 1.00 0.00 C ATOM 556 C ALA A 35 9.194 -3.792 -0.941 1.00 0.00 C ATOM 557 O ALA A 35 8.670 -3.511 0.133 1.00 0.00 O ATOM 558 CB ALA A 35 9.660 -6.036 -2.036 1.00 0.00 C ATOM 0 H ALA A 35 9.762 -6.318 0.475 1.00 0.00 H new ATOM 0 HA ALA A 35 11.117 -4.591 -1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.503 -5.588 -3.017 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.394 -6.838 -2.116 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.718 -6.442 -1.668 1.00 0.00 H new ATOM 564 N SER A 36 8.927 -3.095 -2.039 1.00 0.00 N ATOM 565 CA SER A 36 8.026 -1.969 -2.137 1.00 0.00 C ATOM 566 C SER A 36 7.668 -1.652 -3.584 1.00 0.00 C ATOM 567 O SER A 36 8.445 -1.937 -4.497 1.00 0.00 O ATOM 568 CB SER A 36 8.666 -0.759 -1.454 1.00 0.00 C ATOM 569 OG SER A 36 9.594 -0.036 -2.235 1.00 0.00 O ATOM 0 H SER A 36 9.363 -3.319 -2.933 1.00 0.00 H new ATOM 0 HA SER A 36 7.093 -2.223 -1.634 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.873 -0.079 -1.143 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.168 -1.099 -0.548 1.00 0.00 H new ATOM 0 HG SER A 36 9.945 0.716 -1.713 1.00 0.00 H new ATOM 575 N GLN A 37 6.480 -1.087 -3.809 1.00 0.00 N ATOM 576 CA GLN A 37 6.027 -0.692 -5.127 1.00 0.00 C ATOM 577 C GLN A 37 4.921 0.356 -4.986 1.00 0.00 C ATOM 578 O GLN A 37 4.362 0.533 -3.907 1.00 0.00 O ATOM 579 CB GLN A 37 5.517 -1.902 -5.949 1.00 0.00 C ATOM 580 CG GLN A 37 6.304 -2.135 -7.247 1.00 0.00 C ATOM 581 CD GLN A 37 6.242 -0.911 -8.156 1.00 0.00 C ATOM 582 OE1 GLN A 37 7.094 -0.039 -8.082 1.00 0.00 O ATOM 583 NE2 GLN A 37 5.227 -0.757 -8.988 1.00 0.00 N ATOM 0 H GLN A 37 5.806 -0.893 -3.069 1.00 0.00 H new ATOM 0 HA GLN A 37 6.874 -0.269 -5.667 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.573 -2.799 -5.333 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.466 -1.748 -6.193 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.343 -2.363 -7.010 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.899 -3.001 -7.771 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.510 -1.479 -9.057 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.160 0.084 -9.561 1.00 0.00 H new ATOM 592 N TRP A 38 4.553 1.006 -6.086 1.00 0.00 N ATOM 593 CA TRP A 38 3.508 2.027 -6.133 1.00 0.00 C ATOM 594 C TRP A 38 2.214 1.443 -6.713 1.00 0.00 C ATOM 595 O TRP A 38 1.134 1.935 -6.412 1.00 0.00 O ATOM 596 CB TRP A 38 4.006 3.222 -6.954 1.00 0.00 C ATOM 597 CG TRP A 38 5.397 3.678 -6.616 1.00 0.00 C ATOM 598 CD1 TRP A 38 6.531 3.126 -7.102 1.00 0.00 C ATOM 599 CD2 TRP A 38 5.832 4.722 -5.692 1.00 0.00 C ATOM 600 NE1 TRP A 38 7.627 3.748 -6.545 1.00 0.00 N ATOM 601 CE2 TRP A 38 7.258 4.760 -5.690 1.00 0.00 C ATOM 602 CE3 TRP A 38 5.176 5.622 -4.828 1.00 0.00 C ATOM 603 CZ2 TRP A 38 7.990 5.677 -4.918 1.00 0.00 C ATOM 604 CZ3 TRP A 38 5.903 6.514 -4.021 1.00 0.00 C ATOM 605 CH2 TRP A 38 7.303 6.577 -4.092 1.00 0.00 C ATOM 0 H TRP A 38 4.984 0.834 -6.994 1.00 0.00 H new ATOM 0 HA TRP A 38 3.284 2.370 -5.123 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.971 2.959 -8.011 1.00 0.00 H new ATOM 0 HB3 TRP A 38 3.319 4.056 -6.810 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.572 2.319 -7.819 1.00 0.00 H new ATOM 0 HE1 TRP A 38 8.594 3.490 -6.743 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.097 5.626 -4.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.069 5.688 -4.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.376 7.161 -3.336 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.846 7.312 -3.516 1.00 0.00 H new ATOM 616 N GLU A 39 2.318 0.400 -7.542 1.00 0.00 N ATOM 617 CA GLU A 39 1.188 -0.288 -8.161 1.00 0.00 C ATOM 618 C GLU A 39 0.693 -1.345 -7.170 1.00 0.00 C ATOM 619 O GLU A 39 1.499 -2.070 -6.578 1.00 0.00 O ATOM 620 CB GLU A 39 1.659 -0.994 -9.434 1.00 0.00 C ATOM 621 CG GLU A 39 1.998 -0.060 -10.606 1.00 0.00 C ATOM 622 CD GLU A 39 0.773 0.474 -11.362 1.00 0.00 C ATOM 623 OE1 GLU A 39 -0.301 -0.169 -11.304 1.00 0.00 O ATOM 624 OE2 GLU A 39 0.918 1.484 -12.092 1.00 0.00 O ATOM 0 H GLU A 39 3.219 0.002 -7.807 1.00 0.00 H new ATOM 0 HA GLU A 39 0.398 0.421 -8.410 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.541 -1.589 -9.196 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.883 -1.688 -9.755 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.574 0.785 -10.228 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.639 -0.594 -11.307 1.00 0.00 H new ATOM 631 N ARG A 40 -0.623 -1.487 -7.024 1.00 0.00 N ATOM 632 CA ARG A 40 -1.283 -2.425 -6.118 1.00 0.00 C ATOM 633 C ARG A 40 -0.812 -3.870 -6.320 1.00 0.00 C ATOM 634 O ARG A 40 -1.068 -4.437 -7.388 1.00 0.00 O ATOM 635 CB ARG A 40 -2.802 -2.337 -6.292 1.00 0.00 C ATOM 636 CG ARG A 40 -3.378 -1.111 -5.579 1.00 0.00 C ATOM 637 CD ARG A 40 -4.771 -0.766 -6.097 1.00 0.00 C ATOM 638 NE ARG A 40 -5.765 -1.834 -5.898 1.00 0.00 N ATOM 639 CZ ARG A 40 -7.084 -1.677 -6.045 1.00 0.00 C ATOM 640 NH1 ARG A 40 -7.584 -0.533 -6.489 1.00 0.00 N ATOM 641 NH2 ARG A 40 -7.914 -2.658 -5.728 1.00 0.00 N ATOM 0 H ARG A 40 -1.288 -0.927 -7.558 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.009 -2.139 -5.102 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.046 -2.290 -7.353 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.267 -3.240 -5.898 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.424 -1.301 -4.507 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.714 -0.259 -5.724 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.119 0.138 -5.598 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.706 -0.538 -7.161 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.423 -2.757 -5.630 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.960 0.240 -6.723 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.592 -0.425 -6.597 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.548 -3.540 -5.369 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.920 -2.532 -5.842 1.00 0.00 H new ATOM 655 N PRO A 41 -0.104 -4.471 -5.353 1.00 0.00 N ATOM 656 CA PRO A 41 0.380 -5.847 -5.416 1.00 0.00 C ATOM 657 C PRO A 41 -0.779 -6.833 -5.249 1.00 0.00 C ATOM 658 O PRO A 41 -1.946 -6.459 -5.106 1.00 0.00 O ATOM 659 CB PRO A 41 1.352 -5.986 -4.242 1.00 0.00 C ATOM 660 CG PRO A 41 0.820 -4.976 -3.231 1.00 0.00 C ATOM 661 CD PRO A 41 0.244 -3.867 -4.085 1.00 0.00 C ATOM 0 HA PRO A 41 0.853 -6.063 -6.374 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.354 -6.998 -3.838 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.376 -5.759 -4.538 1.00 0.00 H new ATOM 0 HG2 PRO A 41 0.060 -5.419 -2.587 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.613 -4.607 -2.581 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.633 -3.426 -3.611 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.969 -3.065 -4.222 1.00 0.00 H new ATOM 669 N SER A 42 -0.469 -8.126 -5.270 1.00 0.00 N ATOM 670 CA SER A 42 -1.394 -9.229 -5.095 1.00 0.00 C ATOM 671 C SER A 42 -0.536 -10.379 -4.557 1.00 0.00 C ATOM 672 O SER A 42 0.512 -10.698 -5.129 1.00 0.00 O ATOM 673 CB SER A 42 -2.133 -9.525 -6.404 1.00 0.00 C ATOM 674 OG SER A 42 -2.894 -8.378 -6.776 1.00 0.00 O ATOM 0 H SER A 42 0.489 -8.444 -5.418 1.00 0.00 H new ATOM 0 HA SER A 42 -2.201 -9.023 -4.392 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.421 -9.776 -7.190 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.788 -10.388 -6.280 1.00 0.00 H new ATOM 0 HG SER A 42 -3.369 -8.558 -7.614 1.00 0.00 H new ATOM 680 N GLY A 43 -0.907 -10.913 -3.397 1.00 0.00 N ATOM 681 CA GLY A 43 -0.219 -12.001 -2.716 1.00 0.00 C ATOM 682 C GLY A 43 -1.158 -13.168 -2.570 1.00 0.00 C ATOM 683 O GLY A 43 -2.038 -13.097 -1.687 1.00 0.00 O ATOM 0 H GLY A 43 -1.728 -10.586 -2.887 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.664 -12.298 -3.281 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.126 -11.672 -1.736 1.00 0.00 H new TER 687 GLY A 43