USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 343 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 SER N :NH3+ -134:sc= 0.242 (180deg=0) USER MOD Single : A 1 SER OG : rot -130:sc= 0.111 USER MOD Single : A 3 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00623) USER MOD Single : A 5 GLN : amide:sc= -0.713 K(o=-0.71,f=-2.5) USER MOD Single : A 6 GLN : amide:sc= -0.0371 X(o=-0.037,f=-0.38) USER MOD Single : A 12 GLN : amide:sc= -1.2 K(o=-1.2,f=-3.8!) USER MOD Single : A 13 ASN : amide:sc= -0.0872 K(o=-0.087,f=-1.4) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.057) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.705 K(o=-0.7,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA SER A 1 2.094 0.002 -1.242 1.00 0.00 C ATOM 3 C SER A 1 3.235 -1.008 -1.178 1.00 0.00 C ATOM 4 O SER A 1 3.417 -1.692 -0.172 1.00 0.00 O ATOM 5 CB SER A 1 2.649 1.400 -1.522 1.00 0.00 C ATOM 6 OG SER A 1 3.106 2.015 -0.330 1.00 0.00 O ATOM 0 H1 SER A 1 0.312 -0.015 -0.219 1.00 0.00 H new ATOM 0 H2 SER A 1 1.576 -0.842 0.558 1.00 0.00 H new ATOM 0 H3 SER A 1 1.553 0.856 0.547 1.00 0.00 H new ATOM 0 HA SER A 1 1.424 -0.284 -2.053 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.468 1.333 -2.238 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.876 2.017 -1.980 1.00 0.00 H new ATOM 0 HG SER A 1 2.727 2.916 -0.261 1.00 0.00 H new ATOM 12 N GLU A 2 4.002 -1.094 -2.261 1.00 0.00 N ATOM 13 CA GLU A 2 5.126 -2.021 -2.329 1.00 0.00 C ATOM 14 C GLU A 2 6.432 -1.273 -2.580 1.00 0.00 C ATOM 15 O GLU A 2 7.491 -1.669 -2.092 1.00 0.00 O ATOM 16 CB GLU A 2 4.897 -3.055 -3.433 1.00 0.00 C ATOM 17 CG GLU A 2 3.986 -2.566 -4.546 1.00 0.00 C ATOM 18 CD GLU A 2 3.808 -3.593 -5.647 1.00 0.00 C ATOM 19 OE1 GLU A 2 3.818 -4.803 -5.339 1.00 0.00 O ATOM 20 OE2 GLU A 2 3.658 -3.186 -6.818 1.00 0.00 O ATOM 0 H GLU A 2 3.866 -0.534 -3.102 1.00 0.00 H new ATOM 0 HA GLU A 2 5.200 -2.535 -1.370 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.859 -3.337 -3.860 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.468 -3.955 -2.993 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.011 -2.314 -4.128 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.397 -1.650 -4.971 1.00 0.00 H new ATOM 27 N LYS A 3 6.350 -0.190 -3.345 1.00 0.00 N ATOM 28 CA LYS A 3 7.523 0.615 -3.661 1.00 0.00 C ATOM 29 C LYS A 3 7.941 1.463 -2.464 1.00 0.00 C ATOM 30 O LYS A 3 7.154 1.726 -1.554 1.00 0.00 O ATOM 31 CB LYS A 3 7.239 1.518 -4.864 1.00 0.00 C ATOM 32 CG LYS A 3 7.401 0.818 -6.202 1.00 0.00 C ATOM 33 CD LYS A 3 8.862 0.538 -6.512 1.00 0.00 C ATOM 34 CE LYS A 3 9.010 -0.490 -7.623 1.00 0.00 C ATOM 35 NZ LYS A 3 8.463 0.008 -8.915 1.00 0.00 N ATOM 0 H LYS A 3 5.482 0.151 -3.758 1.00 0.00 H new ATOM 0 HA LYS A 3 8.341 -0.062 -3.907 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.223 1.904 -4.786 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.909 2.377 -4.829 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.844 -0.119 -6.193 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.973 1.436 -6.991 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.357 1.464 -6.804 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.363 0.178 -5.613 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.063 -0.741 -7.747 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.494 -1.408 -7.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.628 -0.701 -9.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.441 0.176 -8.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.937 0.897 -9.173 1.00 0.00 H new ATOM 49 N PRO A 4 9.208 1.902 -2.461 1.00 0.00 N ATOM 50 CA PRO A 4 9.758 2.728 -1.382 1.00 0.00 C ATOM 51 C PRO A 4 9.167 4.133 -1.369 1.00 0.00 C ATOM 52 O PRO A 4 9.830 5.098 -1.747 1.00 0.00 O ATOM 53 CB PRO A 4 11.254 2.780 -1.702 1.00 0.00 C ATOM 54 CG PRO A 4 11.335 2.556 -3.172 1.00 0.00 C ATOM 55 CD PRO A 4 10.202 1.628 -3.513 1.00 0.00 C ATOM 0 HA PRO A 4 9.533 2.316 -0.398 1.00 0.00 H new ATOM 0 HB2 PRO A 4 11.685 3.742 -1.424 1.00 0.00 H new ATOM 0 HB3 PRO A 4 11.803 2.014 -1.154 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.246 3.497 -3.715 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.294 2.118 -3.448 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.802 1.831 -4.506 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.520 0.585 -3.504 1.00 0.00 H new ATOM 63 N GLN A 5 7.917 4.241 -0.931 1.00 0.00 N ATOM 64 CA GLN A 5 7.238 5.530 -0.867 1.00 0.00 C ATOM 65 C GLN A 5 7.814 6.393 0.251 1.00 0.00 C ATOM 66 O GLN A 5 7.520 7.585 0.340 1.00 0.00 O ATOM 67 CB GLN A 5 5.737 5.330 -0.652 1.00 0.00 C ATOM 68 CG GLN A 5 5.400 4.586 0.631 1.00 0.00 C ATOM 69 CD GLN A 5 5.250 5.513 1.821 1.00 0.00 C ATOM 70 OE1 GLN A 5 6.159 5.641 2.642 1.00 0.00 O ATOM 71 NE2 GLN A 5 4.098 6.166 1.921 1.00 0.00 N ATOM 0 H GLN A 5 7.354 3.451 -0.615 1.00 0.00 H new ATOM 0 HA GLN A 5 7.396 6.043 -1.816 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.248 6.304 -0.637 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.327 4.780 -1.499 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.474 4.028 0.491 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.183 3.857 0.840 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.372 6.030 1.218 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.939 6.804 2.701 1.00 0.00 H new ATOM 80 N GLN A 6 8.634 5.783 1.100 1.00 0.00 N ATOM 81 CA GLN A 6 9.249 6.497 2.213 1.00 0.00 C ATOM 82 C GLN A 6 10.005 7.726 1.721 1.00 0.00 C ATOM 83 O GLN A 6 10.084 8.737 2.417 1.00 0.00 O ATOM 84 CB GLN A 6 10.197 5.572 2.978 1.00 0.00 C ATOM 85 CG GLN A 6 9.490 4.653 3.961 1.00 0.00 C ATOM 86 CD GLN A 6 9.268 5.304 5.312 1.00 0.00 C ATOM 87 OE1 GLN A 6 10.179 5.905 5.882 1.00 0.00 O ATOM 88 NE2 GLN A 6 8.051 5.188 5.832 1.00 0.00 N ATOM 0 H GLN A 6 8.888 4.797 1.039 1.00 0.00 H new ATOM 0 HA GLN A 6 8.455 6.827 2.883 1.00 0.00 H new ATOM 0 HB2 GLN A 6 10.755 4.966 2.264 1.00 0.00 H new ATOM 0 HB3 GLN A 6 10.924 6.178 3.519 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.529 4.352 3.544 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.079 3.745 4.092 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.326 4.681 5.325 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.842 5.606 6.739 1.00 0.00 H new ATOM 97 N GLU A 7 10.559 7.631 0.516 1.00 0.00 N ATOM 98 CA GLU A 7 11.309 8.736 -0.069 1.00 0.00 C ATOM 99 C GLU A 7 10.368 9.840 -0.543 1.00 0.00 C ATOM 100 O GLU A 7 10.680 11.027 -0.433 1.00 0.00 O ATOM 101 CB GLU A 7 12.162 8.240 -1.238 1.00 0.00 C ATOM 102 CG GLU A 7 13.646 8.169 -0.921 1.00 0.00 C ATOM 103 CD GLU A 7 14.242 9.527 -0.606 1.00 0.00 C ATOM 104 OE1 GLU A 7 13.557 10.545 -0.840 1.00 0.00 O ATOM 105 OE2 GLU A 7 15.394 9.572 -0.125 1.00 0.00 O ATOM 0 H GLU A 7 10.502 6.801 -0.074 1.00 0.00 H new ATOM 0 HA GLU A 7 11.964 9.146 0.700 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.815 7.251 -1.536 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.013 8.901 -2.092 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.801 7.503 -0.072 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.174 7.733 -1.769 1.00 0.00 H new ATOM 112 N LEU A 8 9.217 9.442 -1.073 1.00 0.00 N ATOM 113 CA LEU A 8 8.230 10.397 -1.564 1.00 0.00 C ATOM 114 C LEU A 8 7.818 11.369 -0.463 1.00 0.00 C ATOM 115 O LEU A 8 7.778 12.581 -0.675 1.00 0.00 O ATOM 116 CB LEU A 8 6.999 9.660 -2.095 1.00 0.00 C ATOM 117 CG LEU A 8 5.979 10.514 -2.849 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.590 11.075 -4.123 1.00 0.00 C ATOM 119 CD2 LEU A 8 4.733 9.700 -3.167 1.00 0.00 C ATOM 0 H LEU A 8 8.944 8.464 -1.174 1.00 0.00 H new ATOM 0 HA LEU A 8 8.684 10.966 -2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.335 8.862 -2.757 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.494 9.185 -1.254 1.00 0.00 H new ATOM 0 HG LEU A 8 5.691 11.349 -2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.849 11.680 -4.646 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.452 11.694 -3.872 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.908 10.254 -4.766 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.018 10.324 -3.704 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.005 8.845 -3.786 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.282 9.347 -2.239 1.00 0.00 H new ATOM 131 N GLU A 9 7.515 10.830 0.714 1.00 0.00 N ATOM 132 CA GLU A 9 7.110 11.651 1.848 1.00 0.00 C ATOM 133 C GLU A 9 8.110 12.778 2.089 1.00 0.00 C ATOM 134 O GLU A 9 7.733 13.881 2.485 1.00 0.00 O ATOM 135 CB GLU A 9 6.980 10.792 3.108 1.00 0.00 C ATOM 136 CG GLU A 9 5.803 9.832 3.071 1.00 0.00 C ATOM 137 CD GLU A 9 4.537 10.439 3.643 1.00 0.00 C ATOM 138 OE1 GLU A 9 4.529 10.773 4.847 1.00 0.00 O ATOM 139 OE2 GLU A 9 3.553 10.581 2.887 1.00 0.00 O ATOM 0 H GLU A 9 7.542 9.829 0.906 1.00 0.00 H new ATOM 0 HA GLU A 9 6.141 12.092 1.616 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.899 10.222 3.245 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.878 11.446 3.974 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.621 9.526 2.041 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.055 8.932 3.632 1.00 0.00 H new ATOM 146 N GLU A 10 9.385 12.492 1.848 1.00 0.00 N ATOM 147 CA GLU A 10 10.439 13.481 2.040 1.00 0.00 C ATOM 148 C GLU A 10 10.389 14.549 0.952 1.00 0.00 C ATOM 149 O GLU A 10 10.383 15.746 1.241 1.00 0.00 O ATOM 150 CB GLU A 10 11.811 12.803 2.042 1.00 0.00 C ATOM 151 CG GLU A 10 11.957 11.727 3.105 1.00 0.00 C ATOM 152 CD GLU A 10 13.367 11.174 3.185 1.00 0.00 C ATOM 153 OE1 GLU A 10 14.206 11.787 3.877 1.00 0.00 O ATOM 154 OE2 GLU A 10 13.630 10.127 2.557 1.00 0.00 O ATOM 0 H GLU A 10 9.713 11.584 1.520 1.00 0.00 H new ATOM 0 HA GLU A 10 10.278 13.963 3.005 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.989 12.360 1.062 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.581 13.560 2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.677 12.139 4.074 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.263 10.914 2.891 1.00 0.00 H new ATOM 161 N CYS A 11 10.353 14.107 -0.301 1.00 0.00 N ATOM 162 CA CYS A 11 10.303 15.023 -1.434 1.00 0.00 C ATOM 163 C CYS A 11 9.128 15.988 -1.301 1.00 0.00 C ATOM 164 O CYS A 11 9.269 17.188 -1.536 1.00 0.00 O ATOM 165 CB CYS A 11 10.188 14.241 -2.744 1.00 0.00 C ATOM 166 SG CYS A 11 10.833 15.129 -4.198 1.00 0.00 S ATOM 0 H CYS A 11 10.358 13.120 -0.557 1.00 0.00 H new ATOM 0 HA CYS A 11 11.227 15.601 -1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.724 13.298 -2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.140 13.995 -2.917 1.00 0.00 H new ATOM 171 N GLN A 12 7.971 15.455 -0.922 1.00 0.00 N ATOM 172 CA GLN A 12 6.773 16.269 -0.757 1.00 0.00 C ATOM 173 C GLN A 12 6.929 17.237 0.411 1.00 0.00 C ATOM 174 O GLN A 12 6.746 18.444 0.258 1.00 0.00 O ATOM 175 CB GLN A 12 5.550 15.377 -0.536 1.00 0.00 C ATOM 176 CG GLN A 12 5.364 14.323 -1.616 1.00 0.00 C ATOM 177 CD GLN A 12 4.726 14.881 -2.873 1.00 0.00 C ATOM 178 OE1 GLN A 12 5.419 15.289 -3.805 1.00 0.00 O ATOM 179 NE2 GLN A 12 3.399 14.902 -2.905 1.00 0.00 N ATOM 0 H GLN A 12 7.838 14.463 -0.724 1.00 0.00 H new ATOM 0 HA GLN A 12 6.630 16.849 -1.669 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.641 14.882 0.431 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.658 16.002 -0.492 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.333 13.890 -1.866 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.745 13.515 -1.227 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.864 14.553 -2.110 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.914 15.267 -3.725 1.00 0.00 H new ATOM 188 N ASN A 13 7.267 16.698 1.578 1.00 0.00 N ATOM 189 CA ASN A 13 7.445 17.514 2.774 1.00 0.00 C ATOM 190 C ASN A 13 8.372 18.693 2.494 1.00 0.00 C ATOM 191 O ASN A 13 8.175 19.790 3.018 1.00 0.00 O ATOM 192 CB ASN A 13 8.009 16.667 3.916 1.00 0.00 C ATOM 193 CG ASN A 13 6.920 16.006 4.738 1.00 0.00 C ATOM 194 OD1 ASN A 13 5.747 16.025 4.365 1.00 0.00 O ATOM 195 ND2 ASN A 13 7.304 15.417 5.865 1.00 0.00 N ATOM 0 H ASN A 13 7.423 15.700 1.721 1.00 0.00 H new ATOM 0 HA ASN A 13 6.470 17.903 3.067 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.667 15.901 3.506 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.619 17.296 4.565 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.615 14.956 6.460 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.287 15.426 6.135 1.00 0.00 H new ATOM 202 N VAL A 14 9.384 18.460 1.665 1.00 0.00 N ATOM 203 CA VAL A 14 10.341 19.502 1.313 1.00 0.00 C ATOM 204 C VAL A 14 9.690 20.576 0.448 1.00 0.00 C ATOM 205 O VAL A 14 9.871 21.771 0.681 1.00 0.00 O ATOM 206 CB VAL A 14 11.555 18.921 0.565 1.00 0.00 C ATOM 207 CG1 VAL A 14 12.494 20.034 0.124 1.00 0.00 C ATOM 208 CG2 VAL A 14 12.285 17.911 1.438 1.00 0.00 C ATOM 0 H VAL A 14 9.563 17.558 1.224 1.00 0.00 H new ATOM 0 HA VAL A 14 10.681 19.949 2.248 1.00 0.00 H new ATOM 0 HB VAL A 14 11.198 18.406 -0.326 1.00 0.00 H new ATOM 0 HG11 VAL A 14 13.346 19.604 -0.403 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.963 20.716 -0.540 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.847 20.580 0.999 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.140 17.510 0.894 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.631 18.400 2.349 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.607 17.098 1.698 1.00 0.00 H new ATOM 218 N CYS A 15 8.932 20.141 -0.553 1.00 0.00 N ATOM 219 CA CYS A 15 8.254 21.064 -1.456 1.00 0.00 C ATOM 220 C CYS A 15 7.352 22.020 -0.680 1.00 0.00 C ATOM 221 O CYS A 15 7.290 23.212 -0.979 1.00 0.00 O ATOM 222 CB CYS A 15 7.429 20.290 -2.485 1.00 0.00 C ATOM 223 SG CYS A 15 8.426 19.297 -3.643 1.00 0.00 S ATOM 0 H CYS A 15 8.772 19.155 -0.759 1.00 0.00 H new ATOM 0 HA CYS A 15 9.013 21.649 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.738 19.631 -1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.825 20.995 -3.055 1.00 0.00 H new ATOM 228 N ARG A 16 6.654 21.487 0.318 1.00 0.00 N ATOM 229 CA ARG A 16 5.754 22.291 1.136 1.00 0.00 C ATOM 230 C ARG A 16 6.540 23.253 2.023 1.00 0.00 C ATOM 231 O ARG A 16 6.007 24.260 2.488 1.00 0.00 O ATOM 232 CB ARG A 16 4.872 21.389 2.000 1.00 0.00 C ATOM 233 CG ARG A 16 4.087 20.360 1.203 1.00 0.00 C ATOM 234 CD ARG A 16 3.871 19.083 2.000 1.00 0.00 C ATOM 235 NE ARG A 16 3.472 17.967 1.148 1.00 0.00 N ATOM 236 CZ ARG A 16 2.850 16.883 1.599 1.00 0.00 C ATOM 237 NH1 ARG A 16 2.558 16.771 2.888 1.00 0.00 N ATOM 238 NH2 ARG A 16 2.519 15.909 0.761 1.00 0.00 N ATOM 0 H ARG A 16 6.695 20.502 0.579 1.00 0.00 H new ATOM 0 HA ARG A 16 5.120 22.874 0.468 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.498 20.872 2.727 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.175 22.009 2.563 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.122 20.779 0.917 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.620 20.129 0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.789 18.826 2.528 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.105 19.253 2.757 1.00 0.00 H new ATOM 0 HE ARG A 16 3.682 18.022 0.151 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.811 17.518 3.535 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.080 15.938 3.232 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.742 15.992 -0.231 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.042 15.077 1.109 1.00 0.00 H new ATOM 252 N MET A 17 7.810 22.935 2.252 1.00 0.00 N ATOM 253 CA MET A 17 8.669 23.771 3.082 1.00 0.00 C ATOM 254 C MET A 17 9.347 24.852 2.246 1.00 0.00 C ATOM 255 O MET A 17 10.194 25.595 2.742 1.00 0.00 O ATOM 256 CB MET A 17 9.724 22.916 3.785 1.00 0.00 C ATOM 257 CG MET A 17 9.362 22.559 5.218 1.00 0.00 C ATOM 258 SD MET A 17 10.443 23.350 6.425 1.00 0.00 S ATOM 259 CE MET A 17 10.340 22.187 7.784 1.00 0.00 C ATOM 0 H MET A 17 8.267 22.105 1.875 1.00 0.00 H new ATOM 0 HA MET A 17 8.046 24.256 3.834 1.00 0.00 H new ATOM 0 HB2 MET A 17 9.873 21.998 3.217 1.00 0.00 H new ATOM 0 HB3 MET A 17 10.674 23.450 3.781 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.331 22.853 5.412 1.00 0.00 H new ATOM 0 HG3 MET A 17 9.414 21.477 5.343 1.00 0.00 H new ATOM 0 HE1 MET A 17 10.958 22.538 8.611 1.00 0.00 H new ATOM 0 HE2 MET A 17 9.305 22.104 8.114 1.00 0.00 H new ATOM 0 HE3 MET A 17 10.695 21.210 7.455 1.00 0.00 H new ATOM 269 N LYS A 18 8.971 24.933 0.975 1.00 0.00 N ATOM 270 CA LYS A 18 9.543 25.922 0.069 1.00 0.00 C ATOM 271 C LYS A 18 8.984 27.312 0.358 1.00 0.00 C ATOM 272 O LYS A 18 7.866 27.451 0.854 1.00 0.00 O ATOM 273 CB LYS A 18 9.257 25.538 -1.385 1.00 0.00 C ATOM 274 CG LYS A 18 9.937 24.252 -1.819 1.00 0.00 C ATOM 275 CD LYS A 18 11.442 24.322 -1.621 1.00 0.00 C ATOM 276 CE LYS A 18 12.172 23.361 -2.547 1.00 0.00 C ATOM 277 NZ LYS A 18 13.559 23.086 -2.079 1.00 0.00 N ATOM 0 H LYS A 18 8.272 24.325 0.548 1.00 0.00 H new ATOM 0 HA LYS A 18 10.621 25.943 0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.180 25.433 -1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.582 26.349 -2.037 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.533 23.415 -1.249 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.716 24.059 -2.869 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.787 25.339 -1.805 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.685 24.086 -0.585 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.617 22.425 -2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.204 23.780 -3.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.023 22.427 -2.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.096 23.976 -2.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.528 22.663 -1.130 1.00 0.00 H new ATOM 291 N ARG A 19 9.768 28.337 0.043 1.00 0.00 N ATOM 292 CA ARG A 19 9.352 29.716 0.271 1.00 0.00 C ATOM 293 C ARG A 19 8.744 30.316 -0.994 1.00 0.00 C ATOM 294 O ARG A 19 8.827 31.522 -1.222 1.00 0.00 O ATOM 295 CB ARG A 19 10.541 30.562 0.728 1.00 0.00 C ATOM 296 CG ARG A 19 10.154 31.716 1.638 1.00 0.00 C ATOM 297 CD ARG A 19 10.172 31.303 3.101 1.00 0.00 C ATOM 298 NE ARG A 19 8.888 30.756 3.531 1.00 0.00 N ATOM 299 CZ ARG A 19 8.732 30.026 4.630 1.00 0.00 C ATOM 300 NH1 ARG A 19 9.773 29.756 5.405 1.00 0.00 N ATOM 301 NH2 ARG A 19 7.531 29.563 4.955 1.00 0.00 N ATOM 0 H ARG A 19 10.695 28.239 -0.371 1.00 0.00 H new ATOM 0 HA ARG A 19 8.594 29.715 1.054 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.252 29.922 1.250 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.053 30.958 -0.149 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.842 32.548 1.485 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.159 32.073 1.372 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.954 30.560 3.258 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.424 32.166 3.718 1.00 0.00 H new ATOM 0 HE ARG A 19 8.067 30.945 2.956 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.698 30.109 5.158 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.649 29.195 6.248 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.728 29.768 4.361 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.412 29.003 5.799 1.00 0.00 H new ATOM 315 N TRP A 20 8.134 29.465 -1.811 1.00 0.00 N ATOM 316 CA TRP A 20 7.512 29.912 -3.053 1.00 0.00 C ATOM 317 C TRP A 20 5.993 29.932 -2.924 1.00 0.00 C ATOM 318 O TRP A 20 5.438 29.448 -1.938 1.00 0.00 O ATOM 319 CB TRP A 20 7.926 29.001 -4.210 1.00 0.00 C ATOM 320 CG TRP A 20 9.403 28.994 -4.461 1.00 0.00 C ATOM 321 CD1 TRP A 20 10.227 27.905 -4.476 1.00 0.00 C ATOM 322 CD2 TRP A 20 10.232 30.130 -4.731 1.00 0.00 C ATOM 323 NE1 TRP A 20 11.518 28.295 -4.739 1.00 0.00 N ATOM 324 CE2 TRP A 20 11.548 29.655 -4.900 1.00 0.00 C ATOM 325 CE3 TRP A 20 9.991 31.501 -4.848 1.00 0.00 C ATOM 326 CZ2 TRP A 20 12.615 30.504 -5.179 1.00 0.00 C ATOM 327 CZ3 TRP A 20 11.052 32.343 -5.124 1.00 0.00 C ATOM 328 CH2 TRP A 20 12.351 31.842 -5.288 1.00 0.00 C ATOM 0 H TRP A 20 8.057 28.463 -1.637 1.00 0.00 H new ATOM 0 HA TRP A 20 7.854 30.927 -3.258 1.00 0.00 H new ATOM 0 HB2 TRP A 20 7.596 27.984 -3.998 1.00 0.00 H new ATOM 0 HB3 TRP A 20 7.412 29.321 -5.117 1.00 0.00 H new ATOM 0 HD1 TRP A 20 9.910 26.887 -4.306 1.00 0.00 H new ATOM 0 HE1 TRP A 20 12.324 27.673 -4.804 1.00 0.00 H new ATOM 0 HE3 TRP A 20 8.993 31.896 -4.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 13.617 30.120 -5.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 10.877 33.405 -5.215 1.00 0.00 H new ATOM 0 HH2 TRP A 20 13.159 32.525 -5.505 1.00 0.00 H new ATOM 339 N SER A 21 5.326 30.495 -3.927 1.00 0.00 N ATOM 340 CA SER A 21 3.870 30.580 -3.924 1.00 0.00 C ATOM 341 C SER A 21 3.244 29.189 -3.969 1.00 0.00 C ATOM 342 O SER A 21 3.904 28.209 -4.316 1.00 0.00 O ATOM 343 CB SER A 21 3.384 31.409 -5.114 1.00 0.00 C ATOM 344 OG SER A 21 3.844 30.862 -6.338 1.00 0.00 O ATOM 0 H SER A 21 5.770 30.899 -4.751 1.00 0.00 H new ATOM 0 HA SER A 21 3.561 31.068 -3.000 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.295 31.446 -5.115 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.737 32.435 -5.015 1.00 0.00 H new ATOM 0 HG SER A 21 3.519 31.409 -7.083 1.00 0.00 H new ATOM 350 N THR A 22 1.966 29.111 -3.614 1.00 0.00 N ATOM 351 CA THR A 22 1.249 27.841 -3.612 1.00 0.00 C ATOM 352 C THR A 22 1.406 27.121 -4.946 1.00 0.00 C ATOM 353 O THR A 22 1.460 25.892 -4.995 1.00 0.00 O ATOM 354 CB THR A 22 -0.250 28.043 -3.323 1.00 0.00 C ATOM 355 OG1 THR A 22 -0.909 26.774 -3.247 1.00 0.00 O ATOM 356 CG2 THR A 22 -0.900 28.893 -4.404 1.00 0.00 C ATOM 0 H THR A 22 1.405 29.912 -3.324 1.00 0.00 H new ATOM 0 HA THR A 22 1.685 27.232 -2.820 1.00 0.00 H new ATOM 0 HB THR A 22 -0.347 28.561 -2.369 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.862 26.911 -3.061 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.959 29.022 -4.178 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.415 29.869 -4.440 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.793 28.398 -5.369 1.00 0.00 H new ATOM 364 N GLU A 23 1.479 27.893 -6.026 1.00 0.00 N ATOM 365 CA GLU A 23 1.631 27.326 -7.361 1.00 0.00 C ATOM 366 C GLU A 23 2.932 26.536 -7.472 1.00 0.00 C ATOM 367 O GLU A 23 2.951 25.420 -7.989 1.00 0.00 O ATOM 368 CB GLU A 23 1.602 28.433 -8.416 1.00 0.00 C ATOM 369 CG GLU A 23 0.199 28.886 -8.785 1.00 0.00 C ATOM 370 CD GLU A 23 -0.422 28.031 -9.873 1.00 0.00 C ATOM 371 OE1 GLU A 23 -0.221 26.799 -9.848 1.00 0.00 O ATOM 372 OE2 GLU A 23 -1.111 28.595 -10.749 1.00 0.00 O ATOM 0 H GLU A 23 1.435 28.912 -6.003 1.00 0.00 H new ATOM 0 HA GLU A 23 0.797 26.646 -7.536 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.166 29.290 -8.047 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.109 28.081 -9.314 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.434 28.855 -7.898 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.232 29.924 -9.117 1.00 0.00 H new ATOM 379 N MET A 24 4.018 27.126 -6.983 1.00 0.00 N ATOM 380 CA MET A 24 5.324 26.478 -7.028 1.00 0.00 C ATOM 381 C MET A 24 5.337 25.219 -6.168 1.00 0.00 C ATOM 382 O MET A 24 5.936 24.209 -6.538 1.00 0.00 O ATOM 383 CB MET A 24 6.412 27.444 -6.555 1.00 0.00 C ATOM 384 CG MET A 24 7.003 28.289 -7.672 1.00 0.00 C ATOM 385 SD MET A 24 8.327 27.443 -8.557 1.00 0.00 S ATOM 386 CE MET A 24 9.050 28.805 -9.468 1.00 0.00 C ATOM 0 H MET A 24 4.020 28.050 -6.552 1.00 0.00 H new ATOM 0 HA MET A 24 5.525 26.192 -8.061 1.00 0.00 H new ATOM 0 HB2 MET A 24 5.995 28.103 -5.794 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.211 26.874 -6.080 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.215 28.557 -8.375 1.00 0.00 H new ATOM 0 HG3 MET A 24 7.387 29.219 -7.254 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.885 28.440 -10.066 1.00 0.00 H new ATOM 0 HE2 MET A 24 8.298 29.244 -10.124 1.00 0.00 H new ATOM 0 HE3 MET A 24 9.407 29.561 -8.769 1.00 0.00 H new ATOM 396 N VAL A 25 4.672 25.285 -5.019 1.00 0.00 N ATOM 397 CA VAL A 25 4.606 24.149 -4.108 1.00 0.00 C ATOM 398 C VAL A 25 3.763 23.022 -4.695 1.00 0.00 C ATOM 399 O VAL A 25 4.058 21.843 -4.495 1.00 0.00 O ATOM 400 CB VAL A 25 4.018 24.558 -2.744 1.00 0.00 C ATOM 401 CG1 VAL A 25 3.973 23.364 -1.802 1.00 0.00 C ATOM 402 CG2 VAL A 25 4.825 25.695 -2.136 1.00 0.00 C ATOM 0 H VAL A 25 4.171 26.113 -4.697 1.00 0.00 H new ATOM 0 HA VAL A 25 5.628 23.798 -3.965 1.00 0.00 H new ATOM 0 HB VAL A 25 2.997 24.908 -2.898 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.555 23.672 -0.844 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.350 22.582 -2.235 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.982 22.981 -1.651 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.396 25.971 -1.173 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.857 25.374 -1.995 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.801 26.556 -2.804 1.00 0.00 H new ATOM 412 N HIS A 26 2.713 23.393 -5.420 1.00 0.00 N ATOM 413 CA HIS A 26 1.828 22.413 -6.040 1.00 0.00 C ATOM 414 C HIS A 26 2.567 21.613 -7.108 1.00 0.00 C ATOM 415 O HIS A 26 2.600 20.383 -7.065 1.00 0.00 O ATOM 416 CB HIS A 26 0.613 23.108 -6.656 1.00 0.00 C ATOM 417 CG HIS A 26 -0.673 22.375 -6.434 1.00 0.00 C ATOM 418 ND1 HIS A 26 -1.672 22.302 -7.382 1.00 0.00 N ATOM 419 CD2 HIS A 26 -1.122 21.677 -5.364 1.00 0.00 C ATOM 420 CE1 HIS A 26 -2.679 21.593 -6.904 1.00 0.00 C ATOM 421 NE2 HIS A 26 -2.370 21.202 -5.681 1.00 0.00 N ATOM 0 H HIS A 26 2.454 24.364 -5.593 1.00 0.00 H new ATOM 0 HA HIS A 26 1.489 21.725 -5.265 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.527 24.111 -6.237 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.775 23.223 -7.728 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.596 21.523 -4.434 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.599 21.371 -7.425 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.963 20.639 -5.071 1.00 0.00 H new ATOM 429 N ARG A 27 3.157 22.319 -8.067 1.00 0.00 N ATOM 430 CA ARG A 27 3.894 21.675 -9.147 1.00 0.00 C ATOM 431 C ARG A 27 4.985 20.763 -8.593 1.00 0.00 C ATOM 432 O ARG A 27 5.137 19.622 -9.029 1.00 0.00 O ATOM 433 CB ARG A 27 4.513 22.727 -10.070 1.00 0.00 C ATOM 434 CG ARG A 27 5.360 23.756 -9.338 1.00 0.00 C ATOM 435 CD ARG A 27 5.781 24.888 -10.261 1.00 0.00 C ATOM 436 NE ARG A 27 6.386 24.393 -11.494 1.00 0.00 N ATOM 437 CZ ARG A 27 6.731 25.176 -12.510 1.00 0.00 C ATOM 438 NH1 ARG A 27 6.531 26.485 -12.440 1.00 0.00 N ATOM 439 NH2 ARG A 27 7.277 24.651 -13.599 1.00 0.00 N ATOM 0 H ARG A 27 3.139 23.338 -8.118 1.00 0.00 H new ATOM 0 HA ARG A 27 3.193 21.068 -9.719 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.129 22.226 -10.816 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.716 23.241 -10.608 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.797 24.161 -8.497 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.246 23.273 -8.925 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.912 25.500 -10.504 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.490 25.533 -9.743 1.00 0.00 H new ATOM 0 HE ARG A 27 6.553 23.390 -11.580 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.111 26.893 -11.605 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.797 27.084 -13.222 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.432 23.645 -13.657 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.541 25.254 -14.378 1.00 0.00 H new ATOM 453 N CYS A 28 5.744 21.276 -7.630 1.00 0.00 N ATOM 454 CA CYS A 28 6.821 20.509 -7.015 1.00 0.00 C ATOM 455 C CYS A 28 6.313 19.156 -6.524 1.00 0.00 C ATOM 456 O CYS A 28 6.869 18.113 -6.866 1.00 0.00 O ATOM 457 CB CYS A 28 7.430 21.290 -5.849 1.00 0.00 C ATOM 458 SG CYS A 28 8.945 20.545 -5.165 1.00 0.00 S ATOM 0 H CYS A 28 5.633 22.220 -7.259 1.00 0.00 H new ATOM 0 HA CYS A 28 7.589 20.338 -7.770 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.655 22.303 -6.182 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.688 21.373 -5.055 1.00 0.00 H new ATOM 463 N GLU A 29 5.254 19.183 -5.721 1.00 0.00 N ATOM 464 CA GLU A 29 4.674 17.959 -5.181 1.00 0.00 C ATOM 465 C GLU A 29 4.262 17.011 -6.304 1.00 0.00 C ATOM 466 O GLU A 29 4.691 15.858 -6.348 1.00 0.00 O ATOM 467 CB GLU A 29 3.463 18.285 -4.305 1.00 0.00 C ATOM 468 CG GLU A 29 3.828 18.935 -2.981 1.00 0.00 C ATOM 469 CD GLU A 29 2.727 18.808 -1.946 1.00 0.00 C ATOM 470 OE1 GLU A 29 2.277 17.671 -1.693 1.00 0.00 O ATOM 471 OE2 GLU A 29 2.315 19.847 -1.388 1.00 0.00 O ATOM 0 H GLU A 29 4.781 20.038 -5.430 1.00 0.00 H new ATOM 0 HA GLU A 29 5.432 17.466 -4.572 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.796 18.949 -4.855 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.909 17.367 -4.109 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.739 18.478 -2.595 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.046 19.990 -3.146 1.00 0.00 H new ATOM 478 N LYS A 30 3.427 17.506 -7.211 1.00 0.00 N ATOM 479 CA LYS A 30 2.957 16.706 -8.336 1.00 0.00 C ATOM 480 C LYS A 30 4.130 16.127 -9.120 1.00 0.00 C ATOM 481 O LYS A 30 4.046 15.025 -9.662 1.00 0.00 O ATOM 482 CB LYS A 30 2.081 17.554 -9.261 1.00 0.00 C ATOM 483 CG LYS A 30 0.711 17.867 -8.683 1.00 0.00 C ATOM 484 CD LYS A 30 -0.225 18.430 -9.740 1.00 0.00 C ATOM 485 CE LYS A 30 -0.753 17.337 -10.656 1.00 0.00 C ATOM 486 NZ LYS A 30 -1.539 17.896 -11.790 1.00 0.00 N ATOM 0 H LYS A 30 3.062 18.458 -7.189 1.00 0.00 H new ATOM 0 HA LYS A 30 2.365 15.881 -7.940 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.596 18.489 -9.479 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.955 17.031 -10.209 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.279 16.961 -8.258 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.814 18.583 -7.868 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.061 18.935 -9.256 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.301 19.179 -10.332 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.082 16.754 -11.045 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.379 16.653 -10.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.881 17.120 -12.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.350 18.431 -11.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.935 18.529 -12.352 1.00 0.00 H new ATOM 500 N LYS A 31 5.226 16.877 -9.176 1.00 0.00 N ATOM 501 CA LYS A 31 6.418 16.439 -9.892 1.00 0.00 C ATOM 502 C LYS A 31 7.060 15.242 -9.199 1.00 0.00 C ATOM 503 O LYS A 31 7.325 14.216 -9.827 1.00 0.00 O ATOM 504 CB LYS A 31 7.427 17.585 -9.993 1.00 0.00 C ATOM 505 CG LYS A 31 7.275 18.421 -11.253 1.00 0.00 C ATOM 506 CD LYS A 31 8.598 19.035 -11.678 1.00 0.00 C ATOM 507 CE LYS A 31 8.436 19.908 -12.912 1.00 0.00 C ATOM 508 NZ LYS A 31 9.747 20.406 -13.415 1.00 0.00 N ATOM 0 H LYS A 31 5.313 17.792 -8.733 1.00 0.00 H new ATOM 0 HA LYS A 31 6.118 16.137 -10.896 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.318 18.232 -9.123 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.436 17.174 -9.960 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.886 17.799 -12.059 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.545 19.212 -11.080 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.003 19.631 -10.860 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.319 18.243 -11.883 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.938 19.339 -13.697 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.792 20.755 -12.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.594 20.997 -14.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.211 20.971 -12.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.353 19.598 -13.665 1.00 0.00 H new ATOM 522 N CYS A 32 7.306 15.378 -7.900 1.00 0.00 N ATOM 523 CA CYS A 32 7.915 14.307 -7.121 1.00 0.00 C ATOM 524 C CYS A 32 7.053 13.048 -7.160 1.00 0.00 C ATOM 525 O CYS A 32 7.553 11.936 -6.993 1.00 0.00 O ATOM 526 CB CYS A 32 8.118 14.754 -5.672 1.00 0.00 C ATOM 527 SG CYS A 32 9.509 15.907 -5.438 1.00 0.00 S ATOM 0 H CYS A 32 7.093 16.220 -7.365 1.00 0.00 H new ATOM 0 HA CYS A 32 8.884 14.077 -7.563 1.00 0.00 H new ATOM 0 HB2 CYS A 32 7.203 15.229 -5.318 1.00 0.00 H new ATOM 0 HB3 CYS A 32 8.281 13.873 -5.051 1.00 0.00 H new ATOM 532 N GLU A 33 5.755 13.233 -7.381 1.00 0.00 N ATOM 533 CA GLU A 33 4.824 12.112 -7.441 1.00 0.00 C ATOM 534 C GLU A 33 4.970 11.354 -8.757 1.00 0.00 C ATOM 535 O GLU A 33 4.994 10.124 -8.776 1.00 0.00 O ATOM 536 CB GLU A 33 3.385 12.607 -7.282 1.00 0.00 C ATOM 537 CG GLU A 33 2.925 12.687 -5.836 1.00 0.00 C ATOM 538 CD GLU A 33 2.458 11.348 -5.298 1.00 0.00 C ATOM 539 OE1 GLU A 33 2.725 10.319 -5.952 1.00 0.00 O ATOM 540 OE2 GLU A 33 1.825 11.331 -4.221 1.00 0.00 O ATOM 0 H GLU A 33 5.325 14.147 -7.521 1.00 0.00 H new ATOM 0 HA GLU A 33 5.060 11.432 -6.622 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.297 13.593 -7.738 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.718 11.942 -7.830 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.743 13.057 -5.218 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.113 13.410 -5.756 1.00 0.00 H new ATOM 547 N GLU A 34 5.066 12.098 -9.855 1.00 0.00 N ATOM 548 CA GLU A 34 5.208 11.495 -11.175 1.00 0.00 C ATOM 549 C GLU A 34 6.621 10.955 -11.378 1.00 0.00 C ATOM 550 O GLU A 34 6.813 9.891 -11.966 1.00 0.00 O ATOM 551 CB GLU A 34 4.880 12.518 -12.265 1.00 0.00 C ATOM 552 CG GLU A 34 5.715 13.785 -12.181 1.00 0.00 C ATOM 553 CD GLU A 34 5.394 14.769 -13.290 1.00 0.00 C ATOM 554 OE1 GLU A 34 4.217 15.172 -13.402 1.00 0.00 O ATOM 555 OE2 GLU A 34 6.318 15.136 -14.044 1.00 0.00 O ATOM 0 H GLU A 34 5.048 13.118 -9.856 1.00 0.00 H new ATOM 0 HA GLU A 34 4.507 10.663 -11.244 1.00 0.00 H new ATOM 0 HB2 GLU A 34 5.031 12.057 -13.241 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.825 12.783 -12.197 1.00 0.00 H new ATOM 0 HG2 GLU A 34 5.547 14.263 -11.216 1.00 0.00 H new ATOM 0 HG3 GLU A 34 6.772 13.523 -12.227 1.00 0.00 H new ATOM 562 N LYS A 35 7.608 11.698 -10.887 1.00 0.00 N ATOM 563 CA LYS A 35 9.004 11.295 -11.012 1.00 0.00 C ATOM 564 C LYS A 35 9.282 10.036 -10.198 1.00 0.00 C ATOM 565 O LYS A 35 10.309 9.381 -10.380 1.00 0.00 O ATOM 566 CB LYS A 35 9.925 12.427 -10.553 1.00 0.00 C ATOM 567 CG LYS A 35 10.955 12.833 -11.593 1.00 0.00 C ATOM 568 CD LYS A 35 12.156 13.510 -10.954 1.00 0.00 C ATOM 569 CE LYS A 35 12.840 14.462 -11.923 1.00 0.00 C ATOM 570 NZ LYS A 35 13.633 13.733 -12.950 1.00 0.00 N ATOM 0 H LYS A 35 7.467 12.582 -10.399 1.00 0.00 H new ATOM 0 HA LYS A 35 9.201 11.077 -12.062 1.00 0.00 H new ATOM 0 HB2 LYS A 35 9.319 13.296 -10.296 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.441 12.118 -9.644 1.00 0.00 H new ATOM 0 HG2 LYS A 35 11.284 11.952 -12.144 1.00 0.00 H new ATOM 0 HG3 LYS A 35 10.497 13.509 -12.315 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.837 14.058 -10.068 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.867 12.754 -10.622 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.089 15.080 -12.415 1.00 0.00 H new ATOM 0 HE3 LYS A 35 13.494 15.135 -11.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 14.083 14.417 -13.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 14.366 13.162 -12.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.005 13.109 -13.496 1.00 0.00 H new ATOM 584 N PHE A 36 8.361 9.703 -9.300 1.00 0.00 N ATOM 585 CA PHE A 36 8.507 8.520 -8.458 1.00 0.00 C ATOM 586 C PHE A 36 8.141 7.256 -9.229 1.00 0.00 C ATOM 587 O PHE A 36 8.818 6.234 -9.123 1.00 0.00 O ATOM 588 CB PHE A 36 7.628 8.644 -7.212 1.00 0.00 C ATOM 589 CG PHE A 36 8.337 8.276 -5.940 1.00 0.00 C ATOM 590 CD1 PHE A 36 9.151 9.192 -5.295 1.00 0.00 C ATOM 591 CD2 PHE A 36 8.189 7.013 -5.389 1.00 0.00 C ATOM 592 CE1 PHE A 36 9.805 8.856 -4.124 1.00 0.00 C ATOM 593 CE2 PHE A 36 8.839 6.672 -4.219 1.00 0.00 C ATOM 594 CZ PHE A 36 9.649 7.594 -3.586 1.00 0.00 C ATOM 0 H PHE A 36 7.506 10.235 -9.136 1.00 0.00 H new ATOM 0 HA PHE A 36 9.551 8.448 -8.152 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.266 9.669 -7.133 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.753 8.005 -7.329 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.276 10.181 -5.712 1.00 0.00 H new ATOM 0 HD2 PHE A 36 7.558 6.287 -5.880 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.437 9.580 -3.631 1.00 0.00 H new ATOM 0 HE2 PHE A 36 8.714 5.685 -3.799 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.159 7.329 -2.672 1.00 0.00 H new ATOM 604 N GLU A 37 7.064 7.333 -10.004 1.00 0.00 N ATOM 605 CA GLU A 37 6.606 6.194 -10.791 1.00 0.00 C ATOM 606 C GLU A 37 7.660 5.781 -11.815 1.00 0.00 C ATOM 607 O GLU A 37 8.198 6.618 -12.539 1.00 0.00 O ATOM 608 CB GLU A 37 5.293 6.531 -11.502 1.00 0.00 C ATOM 609 CG GLU A 37 4.335 5.356 -11.599 1.00 0.00 C ATOM 610 CD GLU A 37 3.575 5.331 -12.911 1.00 0.00 C ATOM 611 OE1 GLU A 37 3.341 6.417 -13.482 1.00 0.00 O ATOM 612 OE2 GLU A 37 3.213 4.226 -13.366 1.00 0.00 O ATOM 0 H GLU A 37 6.492 8.172 -10.104 1.00 0.00 H new ATOM 0 HA GLU A 37 6.438 5.359 -10.110 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.802 7.347 -10.972 1.00 0.00 H new ATOM 0 HB3 GLU A 37 5.515 6.892 -12.506 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.893 4.426 -11.489 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.625 5.401 -10.773 1.00 0.00 H new ATOM 619 N ARG A 38 7.949 4.485 -11.867 1.00 0.00 N ATOM 620 CA ARG A 38 8.940 3.960 -12.799 1.00 0.00 C ATOM 621 C ARG A 38 8.484 4.152 -14.242 1.00 0.00 C ATOM 622 O ARG A 38 7.325 4.478 -14.498 1.00 0.00 O ATOM 623 CB ARG A 38 9.194 2.477 -12.525 1.00 0.00 C ATOM 624 CG ARG A 38 10.338 2.223 -11.558 1.00 0.00 C ATOM 625 CD ARG A 38 10.696 0.746 -11.494 1.00 0.00 C ATOM 626 NE ARG A 38 11.584 0.350 -12.583 1.00 0.00 N ATOM 627 CZ ARG A 38 11.744 -0.908 -12.981 1.00 0.00 C ATOM 628 NH1 ARG A 38 11.078 -1.885 -12.382 1.00 0.00 N ATOM 629 NH2 ARG A 38 12.570 -1.189 -13.980 1.00 0.00 N ATOM 0 H ARG A 38 7.511 3.779 -11.275 1.00 0.00 H new ATOM 0 HA ARG A 38 9.868 4.513 -12.653 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.285 2.030 -12.124 1.00 0.00 H new ATOM 0 HB3 ARG A 38 9.408 1.974 -13.468 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.211 2.797 -11.867 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.061 2.575 -10.564 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.175 0.530 -10.539 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.784 0.150 -11.535 1.00 0.00 H new ATOM 0 HE ARG A 38 12.111 1.079 -13.065 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.441 -1.672 -11.614 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.202 -2.850 -12.689 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.083 -0.439 -14.444 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.692 -2.155 -14.285 1.00 0.00 H new ATOM 643 N GLN A 39 9.403 3.947 -15.180 1.00 0.00 N ATOM 644 CA GLN A 39 9.094 4.099 -16.597 1.00 0.00 C ATOM 645 C GLN A 39 8.672 5.530 -16.912 1.00 0.00 C ATOM 646 O GLN A 39 7.833 5.761 -17.782 1.00 0.00 O ATOM 647 CB GLN A 39 7.987 3.126 -17.007 1.00 0.00 C ATOM 648 CG GLN A 39 8.277 2.385 -18.302 1.00 0.00 C ATOM 649 CD GLN A 39 7.726 3.101 -19.520 1.00 0.00 C ATOM 650 OE1 GLN A 39 8.392 3.954 -20.107 1.00 0.00 O ATOM 651 NE2 GLN A 39 6.503 2.756 -19.906 1.00 0.00 N ATOM 0 H GLN A 39 10.367 3.676 -14.985 1.00 0.00 H new ATOM 0 HA GLN A 39 9.996 3.872 -17.166 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.839 2.400 -16.208 1.00 0.00 H new ATOM 0 HB3 GLN A 39 7.052 3.676 -17.115 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.354 2.263 -18.413 1.00 0.00 H new ATOM 0 HG3 GLN A 39 7.847 1.385 -18.248 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.987 2.044 -19.389 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.080 3.203 -20.719 1.00 0.00 H new ATOM 660 N GLN A 40 9.259 6.485 -16.198 1.00 0.00 N ATOM 661 CA GLN A 40 8.942 7.894 -16.402 1.00 0.00 C ATOM 662 C GLN A 40 9.858 8.511 -17.454 1.00 0.00 C ATOM 663 O GLN A 40 9.886 9.730 -17.629 1.00 0.00 O ATOM 664 CB GLN A 40 9.067 8.662 -15.086 1.00 0.00 C ATOM 665 CG GLN A 40 10.489 9.093 -14.765 1.00 0.00 C ATOM 666 CD GLN A 40 11.451 7.923 -14.695 1.00 0.00 C ATOM 667 OE1 GLN A 40 11.141 6.884 -14.112 1.00 0.00 O ATOM 668 NE2 GLN A 40 12.626 8.087 -15.290 1.00 0.00 N ATOM 0 H GLN A 40 9.956 6.309 -15.474 1.00 0.00 H new ATOM 0 HA GLN A 40 7.914 7.962 -16.757 1.00 0.00 H new ATOM 0 HB2 GLN A 40 8.430 9.545 -15.129 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.693 8.038 -14.274 1.00 0.00 H new ATOM 0 HG2 GLN A 40 10.832 9.796 -15.524 1.00 0.00 H new ATOM 0 HG3 GLN A 40 10.498 9.623 -13.813 1.00 0.00 H new ATOM 0 HE21 GLN A 40 12.841 8.966 -15.762 1.00 0.00 H new ATOM 0 HE22 GLN A 40 13.314 7.334 -15.276 1.00 0.00 H new ATOM 677 N ARG A 41 10.607 7.663 -18.150 1.00 0.00 N ATOM 678 CA ARG A 41 11.526 8.126 -19.183 1.00 0.00 C ATOM 679 C ARG A 41 11.622 7.112 -20.319 1.00 0.00 C ATOM 680 O ARG A 41 12.274 6.076 -20.187 1.00 0.00 O ATOM 681 CB ARG A 41 12.914 8.373 -18.588 1.00 0.00 C ATOM 682 CG ARG A 41 13.154 9.818 -18.183 1.00 0.00 C ATOM 683 CD ARG A 41 13.372 10.708 -19.398 1.00 0.00 C ATOM 684 NE ARG A 41 14.744 10.631 -19.892 1.00 0.00 N ATOM 685 CZ ARG A 41 15.197 11.346 -20.917 1.00 0.00 C ATOM 686 NH1 ARG A 41 14.391 12.186 -21.551 1.00 0.00 N ATOM 687 NH2 ARG A 41 16.458 11.221 -21.308 1.00 0.00 N ATOM 0 H ARG A 41 10.596 6.652 -18.018 1.00 0.00 H new ATOM 0 HA ARG A 41 11.139 9.062 -19.585 1.00 0.00 H new ATOM 0 HB2 ARG A 41 13.045 7.733 -17.715 1.00 0.00 H new ATOM 0 HB3 ARG A 41 13.670 8.078 -19.316 1.00 0.00 H new ATOM 0 HG2 ARG A 41 12.301 10.183 -17.611 1.00 0.00 H new ATOM 0 HG3 ARG A 41 14.024 9.874 -17.529 1.00 0.00 H new ATOM 0 HD2 ARG A 41 12.684 10.414 -20.191 1.00 0.00 H new ATOM 0 HD3 ARG A 41 13.137 11.740 -19.138 1.00 0.00 H new ATOM 0 HE ARG A 41 15.390 9.994 -19.425 1.00 0.00 H new ATOM 0 HH11 ARG A 41 13.421 12.285 -21.253 1.00 0.00 H new ATOM 0 HH12 ARG A 41 14.741 12.733 -22.337 1.00 0.00 H new ATOM 0 HH21 ARG A 41 17.081 10.576 -20.822 1.00 0.00 H new ATOM 0 HH22 ARG A 41 16.805 11.770 -22.095 1.00 0.00 H new TER 701 ARG A 41