USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.63 X(o=-0.63,f=-0.52) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) 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= 0.056 K(o=0.056,f=-6.4!) USER MOD Single : A 31 HIS : no HD1:sc= -0.222 K(o=-0.22,f=-1.2) USER MOD Single : A 33 THR OG1 : rot -9:sc= 0.201 USER MOD Single : A 34 ASN : amide:sc= -0.0127 X(o=-0.013,f=-0.013) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.0408 K(o=-0.041,f=-0.95) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.598 1.033 5.696 1.00 0.00 N ATOM 2 CA GLY A 1 -23.339 2.442 6.029 1.00 0.00 C ATOM 3 C GLY A 1 -22.689 3.186 4.874 1.00 0.00 C ATOM 4 O GLY A 1 -23.350 3.990 4.208 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.042 0.560 6.509 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.235 0.982 4.876 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.701 0.560 5.468 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -24.276 2.931 6.294 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.693 2.495 6.905 1.00 0.00 H new ATOM 8 N LEU A 2 -21.386 2.978 4.663 1.00 0.00 N ATOM 9 CA LEU A 2 -20.622 3.620 3.601 1.00 0.00 C ATOM 10 C LEU A 2 -20.980 2.947 2.281 1.00 0.00 C ATOM 11 O LEU A 2 -20.494 1.854 1.981 1.00 0.00 O ATOM 12 CB LEU A 2 -19.109 3.507 3.823 1.00 0.00 C ATOM 13 CG LEU A 2 -18.508 4.448 4.879 1.00 0.00 C ATOM 14 CD1 LEU A 2 -18.737 3.984 6.324 1.00 0.00 C ATOM 15 CD2 LEU A 2 -17.002 4.516 4.633 1.00 0.00 C ATOM 0 H LEU A 2 -20.827 2.347 5.238 1.00 0.00 H new ATOM 0 HA LEU A 2 -20.874 4.680 3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -18.880 2.480 4.108 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -18.608 3.693 2.873 1.00 0.00 H new ATOM 0 HG LEU A 2 -19.003 5.414 4.775 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -18.285 4.699 7.012 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -19.807 3.919 6.520 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -18.282 3.004 6.468 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -16.543 5.178 5.367 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.573 3.518 4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.814 4.901 3.631 1.00 0.00 H new ATOM 27 N GLU A 3 -21.829 3.586 1.489 1.00 0.00 N ATOM 28 CA GLU A 3 -22.257 3.052 0.204 1.00 0.00 C ATOM 29 C GLU A 3 -21.114 3.178 -0.807 1.00 0.00 C ATOM 30 O GLU A 3 -20.690 2.194 -1.407 1.00 0.00 O ATOM 31 CB GLU A 3 -23.526 3.792 -0.240 1.00 0.00 C ATOM 32 CG GLU A 3 -24.713 3.431 0.665 1.00 0.00 C ATOM 33 CD GLU A 3 -25.824 4.473 0.614 1.00 0.00 C ATOM 34 OE1 GLU A 3 -25.667 5.531 1.261 1.00 0.00 O ATOM 35 OE2 GLU A 3 -26.900 4.181 0.039 1.00 0.00 O ATOM 0 H GLU A 3 -22.241 4.490 1.719 1.00 0.00 H new ATOM 0 HA GLU A 3 -22.500 1.992 0.280 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -23.354 4.868 -0.210 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -23.759 3.535 -1.273 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -25.113 2.463 0.365 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -24.364 3.327 1.692 1.00 0.00 H new ATOM 42 N HIS A 4 -20.532 4.370 -0.906 1.00 0.00 N ATOM 43 CA HIS A 4 -19.442 4.719 -1.810 1.00 0.00 C ATOM 44 C HIS A 4 -18.069 4.103 -1.494 1.00 0.00 C ATOM 45 O HIS A 4 -17.116 4.445 -2.189 1.00 0.00 O ATOM 46 CB HIS A 4 -19.332 6.250 -1.790 1.00 0.00 C ATOM 47 CG HIS A 4 -19.141 6.795 -0.393 1.00 0.00 C ATOM 48 ND1 HIS A 4 -20.124 7.373 0.380 1.00 0.00 N ATOM 49 CD2 HIS A 4 -18.009 6.693 0.372 1.00 0.00 C ATOM 50 CE1 HIS A 4 -19.602 7.579 1.602 1.00 0.00 C ATOM 51 NE2 HIS A 4 -18.320 7.180 1.645 1.00 0.00 N ATOM 0 H HIS A 4 -20.823 5.158 -0.328 1.00 0.00 H new ATOM 0 HA HIS A 4 -19.695 4.303 -2.785 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -18.495 6.560 -2.416 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -20.233 6.682 -2.226 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -17.053 6.307 0.051 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -20.140 8.007 2.435 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -17.695 7.224 2.450 1.00 0.00 H new ATOM 59 N MET A 5 -17.892 3.306 -0.432 1.00 0.00 N ATOM 60 CA MET A 5 -16.575 2.727 -0.131 1.00 0.00 C ATOM 61 C MET A 5 -16.144 1.717 -1.200 1.00 0.00 C ATOM 62 O MET A 5 -16.952 1.307 -2.035 1.00 0.00 O ATOM 63 CB MET A 5 -16.560 2.052 1.252 1.00 0.00 C ATOM 64 CG MET A 5 -17.347 0.734 1.274 1.00 0.00 C ATOM 65 SD MET A 5 -17.284 -0.173 2.835 1.00 0.00 S ATOM 66 CE MET A 5 -17.193 -1.856 2.163 1.00 0.00 C ATOM 0 H MET A 5 -18.630 3.050 0.224 1.00 0.00 H new ATOM 0 HA MET A 5 -15.864 3.553 -0.127 1.00 0.00 H new ATOM 0 HB2 MET A 5 -15.528 1.860 1.547 1.00 0.00 H new ATOM 0 HB3 MET A 5 -16.981 2.735 1.990 1.00 0.00 H new ATOM 0 HG2 MET A 5 -18.389 0.948 1.038 1.00 0.00 H new ATOM 0 HG3 MET A 5 -16.967 0.089 0.482 1.00 0.00 H new ATOM 0 HE1 MET A 5 -17.146 -2.573 2.983 1.00 0.00 H new ATOM 0 HE2 MET A 5 -18.077 -2.054 1.557 1.00 0.00 H new ATOM 0 HE3 MET A 5 -16.301 -1.953 1.545 1.00 0.00 H new ATOM 76 N ALA A 6 -14.886 1.282 -1.136 1.00 0.00 N ATOM 77 CA ALA A 6 -14.312 0.301 -2.039 1.00 0.00 C ATOM 78 C ALA A 6 -13.389 -0.624 -1.249 1.00 0.00 C ATOM 79 O ALA A 6 -13.064 -0.348 -0.090 1.00 0.00 O ATOM 80 CB ALA A 6 -13.549 0.989 -3.171 1.00 0.00 C ATOM 0 H ALA A 6 -14.225 1.615 -0.434 1.00 0.00 H new ATOM 0 HA ALA A 6 -15.112 -0.286 -2.490 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -13.127 0.235 -3.836 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -14.230 1.628 -3.733 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.745 1.595 -2.752 1.00 0.00 H new ATOM 86 N ASP A 7 -12.928 -1.696 -1.891 1.00 0.00 N ATOM 87 CA ASP A 7 -12.025 -2.674 -1.288 1.00 0.00 C ATOM 88 C ASP A 7 -10.689 -2.742 -2.009 1.00 0.00 C ATOM 89 O ASP A 7 -9.697 -3.155 -1.425 1.00 0.00 O ATOM 90 CB ASP A 7 -12.685 -4.044 -1.143 1.00 0.00 C ATOM 91 CG ASP A 7 -12.047 -4.769 0.037 1.00 0.00 C ATOM 92 OD1 ASP A 7 -12.236 -4.292 1.178 1.00 0.00 O ATOM 93 OD2 ASP A 7 -11.417 -5.834 -0.158 1.00 0.00 O ATOM 0 H ASP A 7 -13.174 -1.912 -2.857 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.807 -2.327 -0.278 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.757 -3.932 -0.983 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -12.558 -4.624 -2.057 1.00 0.00 H new ATOM 98 N GLU A 8 -10.613 -2.233 -3.240 1.00 0.00 N ATOM 99 CA GLU A 8 -9.387 -2.192 -4.035 1.00 0.00 C ATOM 100 C GLU A 8 -8.311 -1.331 -3.357 1.00 0.00 C ATOM 101 O GLU A 8 -7.137 -1.379 -3.713 1.00 0.00 O ATOM 102 CB GLU A 8 -9.719 -1.604 -5.414 1.00 0.00 C ATOM 103 CG GLU A 8 -10.383 -0.208 -5.374 1.00 0.00 C ATOM 104 CD GLU A 8 -9.757 0.767 -6.367 1.00 0.00 C ATOM 105 OE1 GLU A 8 -8.688 1.340 -6.056 1.00 0.00 O ATOM 106 OE2 GLU A 8 -10.342 0.969 -7.453 1.00 0.00 O ATOM 0 H GLU A 8 -11.418 -1.830 -3.720 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.995 -3.205 -4.131 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.801 -1.539 -5.998 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.382 -2.292 -5.938 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.446 -0.309 -5.591 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.300 0.201 -4.367 1.00 0.00 H new ATOM 113 N GLU A 9 -8.725 -0.499 -2.405 1.00 0.00 N ATOM 114 CA GLU A 9 -7.956 0.436 -1.597 1.00 0.00 C ATOM 115 C GLU A 9 -7.266 -0.272 -0.413 1.00 0.00 C ATOM 116 O GLU A 9 -6.473 0.330 0.318 1.00 0.00 O ATOM 117 CB GLU A 9 -8.981 1.495 -1.151 1.00 0.00 C ATOM 118 CG GLU A 9 -8.422 2.904 -0.931 1.00 0.00 C ATOM 119 CD GLU A 9 -9.569 3.919 -0.876 1.00 0.00 C ATOM 120 OE1 GLU A 9 -10.510 3.717 -0.069 1.00 0.00 O ATOM 121 OE2 GLU A 9 -9.559 4.865 -1.705 1.00 0.00 O ATOM 0 H GLU A 9 -9.714 -0.462 -2.157 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.134 0.891 -2.150 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.770 1.549 -1.901 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.445 1.158 -0.224 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.851 2.937 -0.003 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.735 3.162 -1.737 1.00 0.00 H new ATOM 128 N LYS A 10 -7.556 -1.563 -0.211 1.00 0.00 N ATOM 129 CA LYS A 10 -7.008 -2.386 0.854 1.00 0.00 C ATOM 130 C LYS A 10 -5.890 -3.244 0.312 1.00 0.00 C ATOM 131 O LYS A 10 -6.130 -4.198 -0.436 1.00 0.00 O ATOM 132 CB LYS A 10 -8.096 -3.287 1.459 1.00 0.00 C ATOM 133 CG LYS A 10 -9.187 -2.485 2.171 1.00 0.00 C ATOM 134 CD LYS A 10 -8.693 -1.975 3.529 1.00 0.00 C ATOM 135 CE LYS A 10 -9.696 -0.956 4.047 1.00 0.00 C ATOM 136 NZ LYS A 10 -9.567 -0.747 5.497 1.00 0.00 N ATOM 0 H LYS A 10 -8.203 -2.074 -0.811 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.623 -1.729 1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.547 -3.888 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.639 -3.980 2.165 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.488 -1.642 1.549 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.070 -3.109 2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.593 -2.802 4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.707 -1.521 3.429 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.550 -0.008 3.529 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.707 -1.293 3.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.268 -0.046 5.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.731 -1.646 5.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.611 -0.401 5.714 1.00 0.00 H new ATOM 150 N LEU A 11 -4.656 -2.901 0.669 1.00 0.00 N ATOM 151 CA LEU A 11 -3.511 -3.676 0.231 1.00 0.00 C ATOM 152 C LEU A 11 -3.595 -5.114 0.774 1.00 0.00 C ATOM 153 O LEU A 11 -4.241 -5.352 1.799 1.00 0.00 O ATOM 154 CB LEU A 11 -2.228 -2.969 0.693 1.00 0.00 C ATOM 155 CG LEU A 11 -1.801 -1.834 -0.250 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.307 -2.384 -1.598 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.884 -0.774 -0.473 1.00 0.00 C ATOM 0 H LEU A 11 -4.429 -2.098 1.255 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.501 -3.745 -0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.381 -2.565 1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.422 -3.699 0.764 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.977 -1.332 0.257 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.012 -1.556 -2.243 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.451 -3.038 -1.432 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.107 -2.949 -2.076 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.508 -0.006 -1.149 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.766 -1.242 -0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.149 -0.319 0.481 1.00 0.00 H new ATOM 169 N PRO A 12 -2.935 -6.072 0.103 1.00 0.00 N ATOM 170 CA PRO A 12 -2.933 -7.471 0.503 1.00 0.00 C ATOM 171 C PRO A 12 -2.156 -7.715 1.802 1.00 0.00 C ATOM 172 O PRO A 12 -1.342 -6.883 2.211 1.00 0.00 O ATOM 173 CB PRO A 12 -2.291 -8.232 -0.652 1.00 0.00 C ATOM 174 CG PRO A 12 -1.444 -7.193 -1.364 1.00 0.00 C ATOM 175 CD PRO A 12 -2.161 -5.878 -1.108 1.00 0.00 C ATOM 0 HA PRO A 12 -3.951 -7.804 0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.683 -9.062 -0.292 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.044 -8.654 -1.317 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.427 -7.174 -0.972 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.371 -7.404 -2.431 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.448 -5.062 -0.989 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.807 -5.617 -1.946 1.00 0.00 H new ATOM 183 N PRO A 13 -2.332 -8.900 2.408 1.00 0.00 N ATOM 184 CA PRO A 13 -1.674 -9.258 3.652 1.00 0.00 C ATOM 185 C PRO A 13 -0.160 -9.357 3.487 1.00 0.00 C ATOM 186 O PRO A 13 0.358 -10.220 2.775 1.00 0.00 O ATOM 187 CB PRO A 13 -2.328 -10.563 4.095 1.00 0.00 C ATOM 188 CG PRO A 13 -2.866 -11.175 2.814 1.00 0.00 C ATOM 189 CD PRO A 13 -3.250 -9.953 1.991 1.00 0.00 C ATOM 0 HA PRO A 13 -1.799 -8.493 4.418 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.608 -11.223 4.578 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.127 -10.382 4.814 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.115 -11.783 2.309 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.723 -11.821 3.003 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.158 -10.154 0.924 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.286 -9.666 2.174 1.00 0.00 H new ATOM 197 N GLY A 14 0.553 -8.495 4.201 1.00 0.00 N ATOM 198 CA GLY A 14 2.001 -8.364 4.224 1.00 0.00 C ATOM 199 C GLY A 14 2.430 -7.033 3.639 1.00 0.00 C ATOM 200 O GLY A 14 3.433 -6.464 4.080 1.00 0.00 O ATOM 0 H GLY A 14 0.101 -7.823 4.822 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.362 -8.449 5.249 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.453 -9.178 3.658 1.00 0.00 H new ATOM 204 N TRP A 15 1.642 -6.504 2.704 1.00 0.00 N ATOM 205 CA TRP A 15 1.923 -5.243 2.068 1.00 0.00 C ATOM 206 C TRP A 15 1.234 -4.133 2.844 1.00 0.00 C ATOM 207 O TRP A 15 0.099 -4.276 3.292 1.00 0.00 O ATOM 208 CB TRP A 15 1.457 -5.277 0.625 1.00 0.00 C ATOM 209 CG TRP A 15 2.307 -6.111 -0.263 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.161 -7.424 -0.535 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.456 -5.659 -1.028 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.136 -7.803 -1.433 1.00 0.00 N ATOM 213 CE2 TRP A 15 3.923 -6.741 -1.822 1.00 0.00 C ATOM 214 CE3 TRP A 15 4.110 -4.417 -1.162 1.00 0.00 C ATOM 215 CZ2 TRP A 15 4.967 -6.587 -2.745 1.00 0.00 C ATOM 216 CZ3 TRP A 15 5.161 -4.253 -2.084 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.590 -5.334 -2.878 1.00 0.00 C ATOM 0 H TRP A 15 0.787 -6.951 2.373 1.00 0.00 H new ATOM 0 HA TRP A 15 2.997 -5.055 2.067 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.435 -5.654 0.592 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.433 -4.259 0.237 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.404 -8.072 -0.118 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.260 -8.758 -1.770 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.801 -3.582 -0.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.289 -7.423 -3.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.642 -3.291 -2.183 1.00 0.00 H new ATOM 0 HH2 TRP A 15 6.394 -5.201 -3.586 1.00 0.00 H new ATOM 228 N GLU A 16 1.874 -2.978 2.910 1.00 0.00 N ATOM 229 CA GLU A 16 1.431 -1.796 3.622 1.00 0.00 C ATOM 230 C GLU A 16 1.729 -0.526 2.829 1.00 0.00 C ATOM 231 O GLU A 16 2.876 -0.240 2.487 1.00 0.00 O ATOM 232 CB GLU A 16 2.240 -1.761 4.919 1.00 0.00 C ATOM 233 CG GLU A 16 1.795 -2.820 5.945 1.00 0.00 C ATOM 234 CD GLU A 16 1.060 -2.199 7.127 1.00 0.00 C ATOM 235 OE1 GLU A 16 -0.185 -2.072 7.054 1.00 0.00 O ATOM 236 OE2 GLU A 16 1.756 -1.851 8.113 1.00 0.00 O ATOM 0 H GLU A 16 2.768 -2.834 2.440 1.00 0.00 H new ATOM 0 HA GLU A 16 0.355 -1.837 3.792 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.294 -1.912 4.686 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.152 -0.771 5.367 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.146 -3.547 5.457 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.668 -3.364 6.306 1.00 0.00 H new ATOM 243 N LYS A 17 0.686 0.253 2.555 1.00 0.00 N ATOM 244 CA LYS A 17 0.753 1.515 1.829 1.00 0.00 C ATOM 245 C LYS A 17 1.328 2.580 2.742 1.00 0.00 C ATOM 246 O LYS A 17 0.636 3.048 3.654 1.00 0.00 O ATOM 247 CB LYS A 17 -0.646 1.894 1.337 1.00 0.00 C ATOM 248 CG LYS A 17 -0.693 3.259 0.628 1.00 0.00 C ATOM 249 CD LYS A 17 -2.144 3.534 0.206 1.00 0.00 C ATOM 250 CE LYS A 17 -2.380 5.022 -0.053 1.00 0.00 C ATOM 251 NZ LYS A 17 -3.810 5.331 -0.243 1.00 0.00 N ATOM 0 H LYS A 17 -0.262 0.013 2.843 1.00 0.00 H new ATOM 0 HA LYS A 17 1.402 1.421 0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.004 1.125 0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.330 1.909 2.185 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.336 4.045 1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.038 3.257 -0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.376 2.966 -0.695 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.823 3.187 0.985 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.992 5.602 0.785 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.822 5.329 -0.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.925 6.350 -0.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.175 4.798 -1.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.340 5.063 0.611 1.00 0.00 H new ATOM 265 N ARG A 18 2.573 2.972 2.521 1.00 0.00 N ATOM 266 CA ARG A 18 3.259 3.976 3.318 1.00 0.00 C ATOM 267 C ARG A 18 3.635 5.154 2.439 1.00 0.00 C ATOM 268 O ARG A 18 3.354 5.155 1.244 1.00 0.00 O ATOM 269 CB ARG A 18 4.496 3.316 3.938 1.00 0.00 C ATOM 270 CG ARG A 18 4.172 2.115 4.837 1.00 0.00 C ATOM 271 CD ARG A 18 3.444 2.551 6.115 1.00 0.00 C ATOM 272 NE ARG A 18 3.230 1.423 7.040 1.00 0.00 N ATOM 273 CZ ARG A 18 4.112 0.972 7.940 1.00 0.00 C ATOM 274 NH1 ARG A 18 5.262 1.607 8.146 1.00 0.00 N ATOM 275 NH2 ARG A 18 3.855 -0.128 8.632 1.00 0.00 N ATOM 0 H ARG A 18 3.146 2.593 1.767 1.00 0.00 H new ATOM 0 HA ARG A 18 2.618 4.355 4.114 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.162 2.991 3.139 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.039 4.059 4.522 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.553 1.405 4.289 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.094 1.597 5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.024 3.326 6.616 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.482 2.992 5.852 1.00 0.00 H new ATOM 0 HE ARG A 18 2.331 0.944 6.990 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.482 2.450 7.615 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.925 1.252 8.835 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.983 -0.634 8.480 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.529 -0.469 9.317 1.00 0.00 H new ATOM 289 N MET A 19 4.275 6.164 3.012 1.00 0.00 N ATOM 290 CA MET A 19 4.716 7.352 2.311 1.00 0.00 C ATOM 291 C MET A 19 6.140 7.675 2.738 1.00 0.00 C ATOM 292 O MET A 19 6.472 7.588 3.919 1.00 0.00 O ATOM 293 CB MET A 19 3.734 8.490 2.577 1.00 0.00 C ATOM 294 CG MET A 19 4.165 9.710 1.775 1.00 0.00 C ATOM 295 SD MET A 19 2.942 11.023 1.671 1.00 0.00 S ATOM 296 CE MET A 19 2.983 11.618 3.380 1.00 0.00 C ATOM 0 H MET A 19 4.506 6.175 4.005 1.00 0.00 H new ATOM 0 HA MET A 19 4.730 7.194 1.233 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.725 8.191 2.295 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.711 8.727 3.641 1.00 0.00 H new ATOM 0 HG2 MET A 19 5.074 10.115 2.219 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.419 9.390 0.764 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.278 12.441 3.496 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.708 10.807 4.054 1.00 0.00 H new ATOM 0 HE3 MET A 19 3.988 11.965 3.620 1.00 0.00 H new ATOM 306 N GLU A 20 6.999 8.009 1.779 1.00 0.00 N ATOM 307 CA GLU A 20 8.395 8.334 2.042 1.00 0.00 C ATOM 308 C GLU A 20 8.511 9.663 2.759 1.00 0.00 C ATOM 309 O GLU A 20 7.914 10.633 2.313 1.00 0.00 O ATOM 310 CB GLU A 20 9.200 8.408 0.740 1.00 0.00 C ATOM 311 CG GLU A 20 9.432 7.045 0.092 1.00 0.00 C ATOM 312 CD GLU A 20 10.434 6.175 0.870 1.00 0.00 C ATOM 313 OE1 GLU A 20 10.224 5.867 2.065 1.00 0.00 O ATOM 314 OE2 GLU A 20 11.505 5.861 0.304 1.00 0.00 O ATOM 0 H GLU A 20 6.743 8.062 0.793 1.00 0.00 H new ATOM 0 HA GLU A 20 8.797 7.540 2.671 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.677 9.053 0.034 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.164 8.874 0.944 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.481 6.517 0.018 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.797 7.189 -0.925 1.00 0.00 H new ATOM 321 N ARG A 21 9.285 9.735 3.839 1.00 0.00 N ATOM 322 CA ARG A 21 9.462 10.970 4.598 1.00 0.00 C ATOM 323 C ARG A 21 10.348 11.993 3.886 1.00 0.00 C ATOM 324 O ARG A 21 10.175 13.192 4.086 1.00 0.00 O ATOM 325 CB ARG A 21 10.061 10.620 5.971 1.00 0.00 C ATOM 326 CG ARG A 21 9.742 11.687 7.029 1.00 0.00 C ATOM 327 CD ARG A 21 8.293 11.603 7.525 1.00 0.00 C ATOM 328 NE ARG A 21 8.058 10.377 8.309 1.00 0.00 N ATOM 329 CZ ARG A 21 6.893 9.811 8.634 1.00 0.00 C ATOM 330 NH1 ARG A 21 5.750 10.149 8.047 1.00 0.00 N ATOM 331 NH2 ARG A 21 6.896 8.880 9.578 1.00 0.00 N ATOM 0 H ARG A 21 9.806 8.941 4.212 1.00 0.00 H new ATOM 0 HA ARG A 21 8.483 11.437 4.705 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.673 9.656 6.300 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.142 10.514 5.878 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.420 11.571 7.875 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.923 12.677 6.609 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.066 12.476 8.137 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.614 11.626 6.673 1.00 0.00 H new ATOM 0 HE ARG A 21 8.893 9.899 8.647 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.742 10.864 7.320 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.880 9.693 8.323 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.771 8.616 10.032 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.024 8.427 9.851 1.00 0.00 H new ATOM 345 N SER A 22 11.274 11.539 3.043 1.00 0.00 N ATOM 346 CA SER A 22 12.201 12.405 2.326 1.00 0.00 C ATOM 347 C SER A 22 11.522 13.330 1.309 1.00 0.00 C ATOM 348 O SER A 22 11.875 14.513 1.245 1.00 0.00 O ATOM 349 CB SER A 22 13.253 11.508 1.666 1.00 0.00 C ATOM 350 OG SER A 22 14.483 12.166 1.461 1.00 0.00 O ATOM 0 H SER A 22 11.401 10.548 2.838 1.00 0.00 H new ATOM 0 HA SER A 22 12.665 13.087 3.038 1.00 0.00 H new ATOM 0 HB2 SER A 22 13.416 10.629 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.872 11.154 0.708 1.00 0.00 H new ATOM 0 HG SER A 22 15.118 11.549 1.040 1.00 0.00 H new ATOM 356 N SER A 23 10.518 12.828 0.576 1.00 0.00 N ATOM 357 CA SER A 23 9.812 13.600 -0.454 1.00 0.00 C ATOM 358 C SER A 23 8.287 13.567 -0.349 1.00 0.00 C ATOM 359 O SER A 23 7.611 14.403 -0.951 1.00 0.00 O ATOM 360 CB SER A 23 10.249 13.105 -1.838 1.00 0.00 C ATOM 361 OG SER A 23 11.632 12.787 -1.884 1.00 0.00 O ATOM 0 H SER A 23 10.173 11.874 0.682 1.00 0.00 H new ATOM 0 HA SER A 23 10.089 14.642 -0.296 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.667 12.224 -2.107 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.030 13.871 -2.582 1.00 0.00 H new ATOM 0 HG SER A 23 11.866 12.475 -2.783 1.00 0.00 H new ATOM 367 N GLY A 24 7.721 12.631 0.413 1.00 0.00 N ATOM 368 CA GLY A 24 6.282 12.537 0.570 1.00 0.00 C ATOM 369 C GLY A 24 5.727 11.832 -0.646 1.00 0.00 C ATOM 370 O GLY A 24 4.879 12.375 -1.347 1.00 0.00 O ATOM 0 H GLY A 24 8.246 11.927 0.931 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.032 11.987 1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.843 13.530 0.669 1.00 0.00 H new ATOM 374 N ARG A 25 6.235 10.631 -0.936 1.00 0.00 N ATOM 375 CA ARG A 25 5.807 9.849 -2.088 1.00 0.00 C ATOM 376 C ARG A 25 5.197 8.567 -1.563 1.00 0.00 C ATOM 377 O ARG A 25 5.868 7.845 -0.827 1.00 0.00 O ATOM 378 CB ARG A 25 6.998 9.613 -3.027 1.00 0.00 C ATOM 379 CG ARG A 25 6.529 9.234 -4.447 1.00 0.00 C ATOM 380 CD ARG A 25 6.362 10.426 -5.404 1.00 0.00 C ATOM 381 NE ARG A 25 7.633 10.819 -6.047 1.00 0.00 N ATOM 382 CZ ARG A 25 8.013 10.584 -7.312 1.00 0.00 C ATOM 383 NH1 ARG A 25 7.284 9.833 -8.130 1.00 0.00 N ATOM 384 NH2 ARG A 25 9.124 11.122 -7.801 1.00 0.00 N ATOM 0 H ARG A 25 6.956 10.177 -0.375 1.00 0.00 H new ATOM 0 HA ARG A 25 5.056 10.371 -2.680 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.611 10.513 -3.073 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.628 8.819 -2.626 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.246 8.536 -4.878 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.577 8.708 -4.373 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.633 10.171 -6.173 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.959 11.276 -4.853 1.00 0.00 H new ATOM 0 HE ARG A 25 8.297 11.327 -5.463 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.412 9.419 -7.801 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.596 9.670 -9.087 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.701 11.723 -7.213 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.400 10.934 -8.765 1.00 0.00 H new ATOM 398 N VAL A 26 3.914 8.348 -1.820 1.00 0.00 N ATOM 399 CA VAL A 26 3.187 7.163 -1.379 1.00 0.00 C ATOM 400 C VAL A 26 3.753 5.974 -2.152 1.00 0.00 C ATOM 401 O VAL A 26 4.140 6.146 -3.313 1.00 0.00 O ATOM 402 CB VAL A 26 1.669 7.349 -1.557 1.00 0.00 C ATOM 403 CG1 VAL A 26 0.896 6.218 -0.868 1.00 0.00 C ATOM 404 CG2 VAL A 26 1.200 8.676 -0.943 1.00 0.00 C ATOM 0 H VAL A 26 3.338 9.001 -2.351 1.00 0.00 H new ATOM 0 HA VAL A 26 3.322 6.985 -0.312 1.00 0.00 H new ATOM 0 HB VAL A 26 1.473 7.343 -2.629 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.174 6.371 -1.007 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.185 5.262 -1.303 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.126 6.216 0.197 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.124 8.782 -1.083 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.430 8.685 0.122 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.713 9.504 -1.432 1.00 0.00 H new ATOM 414 N TYR A 27 3.835 4.807 -1.516 1.00 0.00 N ATOM 415 CA TYR A 27 4.367 3.574 -2.068 1.00 0.00 C ATOM 416 C TYR A 27 3.796 2.391 -1.291 1.00 0.00 C ATOM 417 O TYR A 27 3.037 2.578 -0.336 1.00 0.00 O ATOM 418 CB TYR A 27 5.905 3.586 -1.977 1.00 0.00 C ATOM 419 CG TYR A 27 6.499 3.445 -0.587 1.00 0.00 C ATOM 420 CD1 TYR A 27 6.462 4.527 0.310 1.00 0.00 C ATOM 421 CD2 TYR A 27 7.128 2.250 -0.202 1.00 0.00 C ATOM 422 CE1 TYR A 27 7.011 4.406 1.596 1.00 0.00 C ATOM 423 CE2 TYR A 27 7.677 2.118 1.083 1.00 0.00 C ATOM 424 CZ TYR A 27 7.604 3.191 2.000 1.00 0.00 C ATOM 425 OH TYR A 27 8.069 3.079 3.278 1.00 0.00 O ATOM 0 H TYR A 27 3.515 4.696 -0.554 1.00 0.00 H new ATOM 0 HA TYR A 27 4.082 3.483 -3.116 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.290 2.777 -2.597 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.266 4.519 -2.410 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.007 5.459 0.007 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.190 1.427 -0.899 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.980 5.244 2.277 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.156 1.194 1.372 1.00 0.00 H new ATOM 0 HH TYR A 27 8.449 2.186 3.411 1.00 0.00 H new ATOM 435 N TYR A 28 4.160 1.173 -1.681 1.00 0.00 N ATOM 436 CA TYR A 28 3.725 -0.056 -1.041 1.00 0.00 C ATOM 437 C TYR A 28 4.964 -0.747 -0.479 1.00 0.00 C ATOM 438 O TYR A 28 6.016 -0.744 -1.120 1.00 0.00 O ATOM 439 CB TYR A 28 2.959 -0.908 -2.056 1.00 0.00 C ATOM 440 CG TYR A 28 1.712 -0.247 -2.628 1.00 0.00 C ATOM 441 CD1 TYR A 28 0.777 0.379 -1.784 1.00 0.00 C ATOM 442 CD2 TYR A 28 1.476 -0.261 -4.011 1.00 0.00 C ATOM 443 CE1 TYR A 28 -0.375 0.987 -2.307 1.00 0.00 C ATOM 444 CE2 TYR A 28 0.320 0.334 -4.548 1.00 0.00 C ATOM 445 CZ TYR A 28 -0.605 0.983 -3.700 1.00 0.00 C ATOM 446 OH TYR A 28 -1.687 1.616 -4.227 1.00 0.00 O ATOM 0 H TYR A 28 4.783 1.014 -2.473 1.00 0.00 H new ATOM 0 HA TYR A 28 3.038 0.127 -0.215 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.629 -1.161 -2.878 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.671 -1.845 -1.580 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.948 0.392 -0.718 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.189 -0.733 -4.670 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.085 1.458 -1.644 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.139 0.295 -5.612 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.685 1.511 -5.201 1.00 0.00 H new ATOM 456 N PHE A 29 4.856 -1.356 0.701 1.00 0.00 N ATOM 457 CA PHE A 29 5.966 -2.032 1.375 1.00 0.00 C ATOM 458 C PHE A 29 5.536 -3.389 1.896 1.00 0.00 C ATOM 459 O PHE A 29 4.541 -3.466 2.606 1.00 0.00 O ATOM 460 CB PHE A 29 6.464 -1.196 2.560 1.00 0.00 C ATOM 461 CG PHE A 29 7.711 -1.793 3.187 1.00 0.00 C ATOM 462 CD1 PHE A 29 8.980 -1.414 2.715 1.00 0.00 C ATOM 463 CD2 PHE A 29 7.611 -2.798 4.172 1.00 0.00 C ATOM 464 CE1 PHE A 29 10.132 -2.037 3.215 1.00 0.00 C ATOM 465 CE2 PHE A 29 8.769 -3.410 4.682 1.00 0.00 C ATOM 466 CZ PHE A 29 10.032 -3.017 4.212 1.00 0.00 C ATOM 0 H PHE A 29 3.982 -1.395 1.225 1.00 0.00 H new ATOM 0 HA PHE A 29 6.765 -2.156 0.644 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.676 -0.181 2.225 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.677 -1.126 3.311 1.00 0.00 H new ATOM 0 HD1 PHE A 29 9.067 -0.641 1.966 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.640 -3.099 4.536 1.00 0.00 H new ATOM 0 HE1 PHE A 29 11.102 -1.760 2.830 1.00 0.00 H new ATOM 0 HE2 PHE A 29 8.687 -4.181 5.434 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.925 -3.469 4.618 1.00 0.00 H new ATOM 476 N ASN A 30 6.258 -4.446 1.545 1.00 0.00 N ATOM 477 CA ASN A 30 5.964 -5.809 1.986 1.00 0.00 C ATOM 478 C ASN A 30 6.844 -6.208 3.160 1.00 0.00 C ATOM 479 O ASN A 30 8.047 -6.384 2.969 1.00 0.00 O ATOM 480 CB ASN A 30 6.190 -6.829 0.869 1.00 0.00 C ATOM 481 CG ASN A 30 5.507 -8.154 1.201 1.00 0.00 C ATOM 482 OD1 ASN A 30 5.071 -8.379 2.326 1.00 0.00 O ATOM 483 ND2 ASN A 30 5.436 -9.068 0.255 1.00 0.00 N ATOM 0 H ASN A 30 7.075 -4.383 0.938 1.00 0.00 H new ATOM 0 HA ASN A 30 4.914 -5.812 2.280 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.800 -6.439 -0.071 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.259 -6.990 0.728 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.015 -9.976 0.453 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.802 -8.868 -0.676 1.00 0.00 H new ATOM 490 N HIS A 31 6.310 -6.355 4.373 1.00 0.00 N ATOM 491 CA HIS A 31 7.152 -6.752 5.498 1.00 0.00 C ATOM 492 C HIS A 31 7.518 -8.240 5.448 1.00 0.00 C ATOM 493 O HIS A 31 8.456 -8.642 6.136 1.00 0.00 O ATOM 494 CB HIS A 31 6.497 -6.377 6.832 1.00 0.00 C ATOM 495 CG HIS A 31 5.335 -7.253 7.223 1.00 0.00 C ATOM 496 ND1 HIS A 31 5.427 -8.506 7.788 1.00 0.00 N ATOM 497 CD2 HIS A 31 4.009 -6.939 7.106 1.00 0.00 C ATOM 498 CE1 HIS A 31 4.179 -8.925 8.030 1.00 0.00 C ATOM 499 NE2 HIS A 31 3.275 -8.010 7.634 1.00 0.00 N ATOM 0 H HIS A 31 5.326 -6.210 4.597 1.00 0.00 H new ATOM 0 HA HIS A 31 8.087 -6.197 5.416 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.251 -6.422 7.618 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.155 -5.344 6.777 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.602 -6.032 6.684 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.930 -9.873 8.484 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.260 -8.082 7.704 1.00 0.00 H new ATOM 507 N ILE A 32 6.829 -9.048 4.629 1.00 0.00 N ATOM 508 CA ILE A 32 7.087 -10.489 4.520 1.00 0.00 C ATOM 509 C ILE A 32 8.480 -10.741 3.945 1.00 0.00 C ATOM 510 O ILE A 32 9.193 -11.657 4.363 1.00 0.00 O ATOM 511 CB ILE A 32 5.973 -11.160 3.679 1.00 0.00 C ATOM 512 CG1 ILE A 32 4.615 -11.019 4.411 1.00 0.00 C ATOM 513 CG2 ILE A 32 6.301 -12.630 3.377 1.00 0.00 C ATOM 514 CD1 ILE A 32 3.415 -11.627 3.670 1.00 0.00 C ATOM 0 H ILE A 32 6.077 -8.719 4.024 1.00 0.00 H new ATOM 0 HA ILE A 32 7.067 -10.939 5.512 1.00 0.00 H new ATOM 0 HB ILE A 32 5.907 -10.652 2.717 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.696 -11.491 5.390 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.419 -9.960 4.582 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.497 -13.068 2.785 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.235 -12.687 2.818 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.404 -13.180 4.313 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.510 -11.479 4.260 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.301 -11.140 2.702 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.581 -12.694 3.522 1.00 0.00 H new ATOM 526 N THR A 33 8.893 -9.897 3.010 1.00 0.00 N ATOM 527 CA THR A 33 10.175 -9.984 2.327 1.00 0.00 C ATOM 528 C THR A 33 10.982 -8.694 2.503 1.00 0.00 C ATOM 529 O THR A 33 12.131 -8.645 2.067 1.00 0.00 O ATOM 530 CB THR A 33 9.908 -10.431 0.869 1.00 0.00 C ATOM 531 OG1 THR A 33 11.007 -10.265 -0.009 1.00 0.00 O ATOM 532 CG2 THR A 33 8.710 -9.739 0.221 1.00 0.00 C ATOM 0 H THR A 33 8.327 -9.108 2.696 1.00 0.00 H new ATOM 0 HA THR A 33 10.824 -10.740 2.768 1.00 0.00 H new ATOM 0 HB THR A 33 9.705 -11.494 0.996 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.714 -9.760 0.444 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.587 -10.104 -0.799 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.810 -9.956 0.796 1.00 0.00 H new ATOM 0 HG23 THR A 33 8.878 -8.662 0.203 1.00 0.00 H new ATOM 540 N ASN A 34 10.475 -7.710 3.259 1.00 0.00 N ATOM 541 CA ASN A 34 11.129 -6.418 3.474 1.00 0.00 C ATOM 542 C ASN A 34 11.373 -5.808 2.088 1.00 0.00 C ATOM 543 O ASN A 34 12.481 -5.381 1.759 1.00 0.00 O ATOM 544 CB ASN A 34 12.390 -6.585 4.347 1.00 0.00 C ATOM 545 CG ASN A 34 12.791 -5.306 5.076 1.00 0.00 C ATOM 546 OD1 ASN A 34 13.490 -4.442 4.547 1.00 0.00 O ATOM 547 ND2 ASN A 34 12.359 -5.162 6.321 1.00 0.00 N ATOM 0 H ASN A 34 9.583 -7.794 3.746 1.00 0.00 H new ATOM 0 HA ASN A 34 10.509 -5.724 4.041 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.215 -7.373 5.079 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.218 -6.912 3.718 1.00 0.00 H new ATOM 0 HD21 ASN A 34 12.605 -4.327 6.853 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.780 -5.886 6.747 1.00 0.00 H new ATOM 554 N ALA A 35 10.348 -5.909 1.233 1.00 0.00 N ATOM 555 CA ALA A 35 10.324 -5.440 -0.137 1.00 0.00 C ATOM 556 C ALA A 35 9.423 -4.213 -0.231 1.00 0.00 C ATOM 557 O ALA A 35 8.782 -3.828 0.741 1.00 0.00 O ATOM 558 CB ALA A 35 9.822 -6.583 -1.032 1.00 0.00 C ATOM 0 H ALA A 35 9.468 -6.347 1.505 1.00 0.00 H new ATOM 0 HA ALA A 35 11.320 -5.149 -0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.797 -6.249 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.493 -7.437 -0.942 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.819 -6.875 -0.721 1.00 0.00 H new ATOM 564 N SER A 36 9.342 -3.600 -1.402 1.00 0.00 N ATOM 565 CA SER A 36 8.551 -2.431 -1.691 1.00 0.00 C ATOM 566 C SER A 36 8.450 -2.191 -3.184 1.00 0.00 C ATOM 567 O SER A 36 9.346 -2.574 -3.942 1.00 0.00 O ATOM 568 CB SER A 36 9.225 -1.245 -1.018 1.00 0.00 C ATOM 569 OG SER A 36 10.460 -0.857 -1.598 1.00 0.00 O ATOM 0 H SER A 36 9.859 -3.930 -2.217 1.00 0.00 H new ATOM 0 HA SER A 36 7.537 -2.570 -1.316 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.544 -0.394 -1.044 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.392 -1.487 0.032 1.00 0.00 H new ATOM 0 HG SER A 36 10.824 -0.090 -1.109 1.00 0.00 H new ATOM 575 N GLN A 37 7.355 -1.565 -3.598 1.00 0.00 N ATOM 576 CA GLN A 37 7.086 -1.218 -4.979 1.00 0.00 C ATOM 577 C GLN A 37 6.003 -0.134 -5.005 1.00 0.00 C ATOM 578 O GLN A 37 5.411 0.189 -3.976 1.00 0.00 O ATOM 579 CB GLN A 37 6.620 -2.453 -5.801 1.00 0.00 C ATOM 580 CG GLN A 37 7.759 -3.180 -6.545 1.00 0.00 C ATOM 581 CD GLN A 37 7.305 -3.960 -7.784 1.00 0.00 C ATOM 582 OE1 GLN A 37 6.308 -3.647 -8.437 1.00 0.00 O ATOM 583 NE2 GLN A 37 8.002 -5.023 -8.142 1.00 0.00 N ATOM 0 H GLN A 37 6.612 -1.279 -2.961 1.00 0.00 H new ATOM 0 HA GLN A 37 8.006 -0.852 -5.436 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.130 -3.159 -5.130 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.873 -2.132 -6.527 1.00 0.00 H new ATOM 0 HG2 GLN A 37 8.507 -2.447 -6.846 1.00 0.00 H new ATOM 0 HG3 GLN A 37 8.247 -3.869 -5.855 1.00 0.00 H new ATOM 0 HE21 GLN A 37 8.829 -5.293 -7.610 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.713 -5.574 -8.950 1.00 0.00 H new ATOM 592 N TRP A 38 5.713 0.418 -6.180 1.00 0.00 N ATOM 593 CA TRP A 38 4.690 1.439 -6.382 1.00 0.00 C ATOM 594 C TRP A 38 3.443 0.800 -7.018 1.00 0.00 C ATOM 595 O TRP A 38 2.333 1.292 -6.806 1.00 0.00 O ATOM 596 CB TRP A 38 5.232 2.616 -7.211 1.00 0.00 C ATOM 597 CG TRP A 38 6.633 3.046 -6.874 1.00 0.00 C ATOM 598 CD1 TRP A 38 7.752 2.499 -7.397 1.00 0.00 C ATOM 599 CD2 TRP A 38 7.105 4.048 -5.922 1.00 0.00 C ATOM 600 NE1 TRP A 38 8.859 3.001 -6.755 1.00 0.00 N ATOM 601 CE2 TRP A 38 8.521 3.937 -5.811 1.00 0.00 C ATOM 602 CE3 TRP A 38 6.488 5.033 -5.127 1.00 0.00 C ATOM 603 CZ2 TRP A 38 9.272 4.679 -4.886 1.00 0.00 C ATOM 604 CZ3 TRP A 38 7.238 5.821 -4.230 1.00 0.00 C ATOM 605 CH2 TRP A 38 8.617 5.611 -4.068 1.00 0.00 C ATOM 0 H TRP A 38 6.196 0.160 -7.041 1.00 0.00 H new ATOM 0 HA TRP A 38 4.402 1.854 -5.416 1.00 0.00 H new ATOM 0 HB2 TRP A 38 5.197 2.343 -8.266 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.566 3.469 -7.080 1.00 0.00 H new ATOM 0 HD1 TRP A 38 7.774 1.776 -8.199 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.816 2.712 -6.956 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.422 5.188 -5.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.339 4.534 -4.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.746 6.596 -3.661 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.168 6.162 -3.320 1.00 0.00 H new ATOM 616 N GLU A 39 3.599 -0.299 -7.765 1.00 0.00 N ATOM 617 CA GLU A 39 2.504 -1.022 -8.422 1.00 0.00 C ATOM 618 C GLU A 39 1.696 -1.809 -7.389 1.00 0.00 C ATOM 619 O GLU A 39 2.260 -2.265 -6.397 1.00 0.00 O ATOM 620 CB GLU A 39 3.055 -1.981 -9.488 1.00 0.00 C ATOM 621 CG GLU A 39 3.909 -1.220 -10.508 1.00 0.00 C ATOM 622 CD GLU A 39 3.755 -1.739 -11.929 1.00 0.00 C ATOM 623 OE1 GLU A 39 2.673 -1.541 -12.520 1.00 0.00 O ATOM 624 OE2 GLU A 39 4.740 -2.289 -12.486 1.00 0.00 O ATOM 0 H GLU A 39 4.512 -0.721 -7.933 1.00 0.00 H new ATOM 0 HA GLU A 39 1.854 -0.293 -8.906 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.653 -2.758 -9.012 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.231 -2.481 -9.997 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.638 -0.165 -10.483 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.957 -1.287 -10.216 1.00 0.00 H new ATOM 631 N ARG A 40 0.384 -1.970 -7.604 1.00 0.00 N ATOM 632 CA ARG A 40 -0.496 -2.690 -6.678 1.00 0.00 C ATOM 633 C ARG A 40 -0.109 -4.170 -6.557 1.00 0.00 C ATOM 634 O ARG A 40 -0.266 -4.898 -7.537 1.00 0.00 O ATOM 635 CB ARG A 40 -1.963 -2.613 -7.114 1.00 0.00 C ATOM 636 CG ARG A 40 -2.678 -1.332 -6.675 1.00 0.00 C ATOM 637 CD ARG A 40 -4.058 -1.300 -7.359 1.00 0.00 C ATOM 638 NE ARG A 40 -4.675 0.033 -7.375 1.00 0.00 N ATOM 639 CZ ARG A 40 -5.963 0.295 -7.633 1.00 0.00 C ATOM 640 NH1 ARG A 40 -6.852 -0.660 -7.878 1.00 0.00 N ATOM 641 NH2 ARG A 40 -6.369 1.554 -7.633 1.00 0.00 N ATOM 0 H ARG A 40 -0.096 -1.604 -8.426 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.375 -2.201 -5.711 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.013 -2.690 -8.200 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.497 -3.472 -6.708 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.789 -1.310 -5.591 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.094 -0.455 -6.954 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.955 -1.656 -8.384 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.725 -1.994 -6.847 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.070 0.829 -7.172 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.564 -1.638 -7.874 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.823 -0.415 -8.070 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.705 2.304 -7.439 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.346 1.775 -7.827 1.00 0.00 H new ATOM 655 N PRO A 41 0.347 -4.634 -5.388 1.00 0.00 N ATOM 656 CA PRO A 41 0.717 -6.025 -5.167 1.00 0.00 C ATOM 657 C PRO A 41 -0.526 -6.901 -4.973 1.00 0.00 C ATOM 658 O PRO A 41 -1.647 -6.393 -4.869 1.00 0.00 O ATOM 659 CB PRO A 41 1.546 -5.995 -3.890 1.00 0.00 C ATOM 660 CG PRO A 41 0.942 -4.831 -3.108 1.00 0.00 C ATOM 661 CD PRO A 41 0.562 -3.839 -4.195 1.00 0.00 C ATOM 0 HA PRO A 41 1.259 -6.445 -6.014 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.470 -6.932 -3.339 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.603 -5.833 -4.100 1.00 0.00 H new ATOM 0 HG2 PRO A 41 0.074 -5.144 -2.528 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.658 -4.404 -2.406 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.338 -3.286 -3.925 1.00 0.00 H new ATOM 0 HD3 PRO A 41 1.353 -3.105 -4.350 1.00 0.00 H new ATOM 669 N SER A 42 -0.328 -8.218 -4.859 1.00 0.00 N ATOM 670 CA SER A 42 -1.394 -9.185 -4.661 1.00 0.00 C ATOM 671 C SER A 42 -0.891 -10.394 -3.858 1.00 0.00 C ATOM 672 O SER A 42 -0.023 -11.144 -4.318 1.00 0.00 O ATOM 673 CB SER A 42 -1.971 -9.602 -6.021 1.00 0.00 C ATOM 674 OG SER A 42 -3.206 -10.270 -5.848 1.00 0.00 O ATOM 0 H SER A 42 0.598 -8.642 -4.904 1.00 0.00 H new ATOM 0 HA SER A 42 -2.193 -8.727 -4.079 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.111 -8.722 -6.649 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.267 -10.254 -6.538 1.00 0.00 H new ATOM 0 HG SER A 42 -3.563 -10.529 -6.723 1.00 0.00 H new ATOM 680 N GLY A 43 -1.402 -10.550 -2.639 1.00 0.00 N ATOM 681 CA GLY A 43 -1.103 -11.625 -1.702 1.00 0.00 C ATOM 682 C GLY A 43 -1.917 -12.833 -2.110 1.00 0.00 C ATOM 683 O GLY A 43 -1.368 -13.740 -2.767 1.00 0.00 O ATOM 0 H GLY A 43 -2.077 -9.887 -2.258 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.039 -11.859 -1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.350 -11.324 -0.684 1.00 0.00 H new TER 687 GLY A 43