USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 323 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 ASP N :NH3+ 176:sc= 0.0899! (180deg=0.0275) USER MOD Single : A 2 GLN : amide:sc= 0.732 K(o=0.73,f=-0.051) USER MOD Single : A 4 SER OG : rot -70:sc= 1.38 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.873 K(o=0.87,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -123:sc= 0.28 (180deg=-0.303) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= -0.23 (180deg=-1.18!) USER MOD Single : A 20 GLN : amide:sc= -2.85! K(o=-2.9!,f=-0.2) USER MOD Single : A 26 SER OG : rot 180:sc= 0.112 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 29 GLN : amide:sc= 0.613 K(o=0.61,f=0) USER MOD Single : A 30 SER OG : rot 180:sc=-0.00118 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.149 USER MOD Single : A 35 TYR OH : rot 68:sc= 1.21 USER MOD Single : A 36 THR OG1 : rot -92:sc= 0.0997 USER MOD Single : A 40 LYS NZ :NH3+ 163:sc= -0.0331 (180deg=-0.922!) USER MOD Single : A 42 GLN : amide:sc= -0.102 K(o=-0.1,f=-0.67) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.758 -11.738 -5.340 1.00 0.00 N ATOM 2 CA ASP A 1 -1.817 -12.129 -6.771 1.00 0.00 C ATOM 3 C ASP A 1 -3.002 -11.478 -7.471 1.00 0.00 C ATOM 4 O ASP A 1 -3.239 -11.721 -8.656 1.00 0.00 O ATOM 5 CB ASP A 1 -1.915 -13.652 -6.921 1.00 0.00 C ATOM 6 CG ASP A 1 -2.414 -14.336 -5.667 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.543 -14.040 -5.230 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.663 -15.155 -5.097 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.982 -12.249 -4.872 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.592 -10.714 -5.266 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.658 -11.977 -4.877 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.895 -11.782 -7.238 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -2.584 -13.888 -7.748 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.934 -14.050 -7.180 1.00 0.00 H new ATOM 15 N GLN A 2 -3.749 -10.657 -6.743 1.00 0.00 N ATOM 16 CA GLN A 2 -4.869 -9.930 -7.318 1.00 0.00 C ATOM 17 C GLN A 2 -5.121 -8.660 -6.527 1.00 0.00 C ATOM 18 O GLN A 2 -4.675 -8.538 -5.385 1.00 0.00 O ATOM 19 CB GLN A 2 -6.134 -10.792 -7.358 1.00 0.00 C ATOM 20 CG GLN A 2 -6.875 -10.702 -8.686 1.00 0.00 C ATOM 21 CD GLN A 2 -8.256 -11.322 -8.637 1.00 0.00 C ATOM 22 OE1 GLN A 2 -8.472 -12.426 -9.139 1.00 0.00 O ATOM 23 NE2 GLN A 2 -9.205 -10.613 -8.047 1.00 0.00 N ATOM 0 H GLN A 2 -3.597 -10.479 -5.750 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.613 -9.669 -8.345 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -5.865 -11.831 -7.168 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.802 -10.484 -6.554 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -6.963 -9.655 -8.976 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -6.287 -11.199 -9.458 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -8.985 -9.703 -7.643 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -10.156 -10.977 -7.996 1.00 0.00 H new ATOM 32 N GLU A 3 -5.831 -7.722 -7.145 1.00 0.00 N ATOM 33 CA GLU A 3 -6.085 -6.411 -6.552 1.00 0.00 C ATOM 34 C GLU A 3 -4.771 -5.705 -6.251 1.00 0.00 C ATOM 35 O GLU A 3 -4.647 -4.959 -5.276 1.00 0.00 O ATOM 36 CB GLU A 3 -6.941 -6.540 -5.294 1.00 0.00 C ATOM 37 CG GLU A 3 -8.424 -6.526 -5.597 1.00 0.00 C ATOM 38 CD GLU A 3 -8.905 -7.824 -6.219 1.00 0.00 C ATOM 39 OE1 GLU A 3 -8.792 -7.976 -7.454 1.00 0.00 O ATOM 40 OE2 GLU A 3 -9.398 -8.698 -5.478 1.00 0.00 O ATOM 0 H GLU A 3 -6.246 -7.847 -8.068 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.641 -5.808 -7.270 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.687 -7.467 -4.780 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.705 -5.723 -4.613 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.977 -6.342 -4.676 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.645 -5.700 -6.273 1.00 0.00 H new ATOM 47 N SER A 4 -3.804 -5.948 -7.115 1.00 0.00 N ATOM 48 CA SER A 4 -2.472 -5.394 -6.985 1.00 0.00 C ATOM 49 C SER A 4 -2.501 -3.879 -7.112 1.00 0.00 C ATOM 50 O SER A 4 -3.160 -3.328 -7.998 1.00 0.00 O ATOM 51 CB SER A 4 -1.577 -6.000 -8.065 1.00 0.00 C ATOM 52 OG SER A 4 -2.080 -7.264 -8.474 1.00 0.00 O ATOM 0 H SER A 4 -3.924 -6.542 -7.935 1.00 0.00 H new ATOM 0 HA SER A 4 -2.077 -5.637 -5.999 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.524 -5.328 -8.922 1.00 0.00 H new ATOM 0 HB3 SER A 4 -0.562 -6.111 -7.684 1.00 0.00 H new ATOM 0 HG SER A 4 -1.952 -7.916 -7.754 1.00 0.00 H new ATOM 58 N CYS A 5 -1.809 -3.206 -6.210 1.00 0.00 N ATOM 59 CA CYS A 5 -1.714 -1.760 -6.261 1.00 0.00 C ATOM 60 C CYS A 5 -0.712 -1.346 -7.319 1.00 0.00 C ATOM 61 O CYS A 5 0.461 -1.692 -7.243 1.00 0.00 O ATOM 62 CB CYS A 5 -1.277 -1.200 -4.909 1.00 0.00 C ATOM 63 SG CYS A 5 -1.926 -2.117 -3.480 1.00 0.00 S ATOM 0 H CYS A 5 -1.306 -3.638 -5.435 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.698 -1.362 -6.509 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.188 -1.200 -4.863 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.599 -0.161 -4.837 1.00 0.00 H new ATOM 68 N LYS A 6 -1.181 -0.600 -8.297 1.00 0.00 N ATOM 69 CA LYS A 6 -0.317 -0.066 -9.331 1.00 0.00 C ATOM 70 C LYS A 6 -0.395 1.446 -9.301 1.00 0.00 C ATOM 71 O LYS A 6 0.608 2.140 -9.157 1.00 0.00 O ATOM 72 CB LYS A 6 -0.729 -0.589 -10.710 1.00 0.00 C ATOM 73 CG LYS A 6 -1.390 -1.960 -10.680 1.00 0.00 C ATOM 74 CD LYS A 6 -0.614 -2.975 -11.504 1.00 0.00 C ATOM 75 CE LYS A 6 -0.605 -2.609 -12.982 1.00 0.00 C ATOM 76 NZ LYS A 6 0.283 -3.500 -13.778 1.00 0.00 N ATOM 0 H LYS A 6 -2.164 -0.348 -8.398 1.00 0.00 H new ATOM 0 HA LYS A 6 0.707 -0.388 -9.144 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.415 0.124 -11.167 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.154 -0.636 -11.348 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.463 -2.307 -9.649 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.408 -1.882 -11.062 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.411 -3.035 -11.137 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.057 -3.963 -11.376 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.620 -2.666 -13.375 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.277 -1.576 -13.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.257 -3.213 -14.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.257 -3.427 -13.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.044 -4.483 -13.692 1.00 0.00 H new ATOM 90 N GLY A 7 -1.612 1.950 -9.399 1.00 0.00 N ATOM 91 CA GLY A 7 -1.823 3.373 -9.339 1.00 0.00 C ATOM 92 C GLY A 7 -2.121 3.851 -7.937 1.00 0.00 C ATOM 93 O GLY A 7 -1.966 5.027 -7.635 1.00 0.00 O ATOM 0 H GLY A 7 -2.459 1.395 -9.519 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.937 3.885 -9.714 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.650 3.643 -9.996 1.00 0.00 H new ATOM 97 N ARG A 8 -2.509 2.939 -7.048 1.00 0.00 N ATOM 98 CA ARG A 8 -2.948 3.345 -5.723 1.00 0.00 C ATOM 99 C ARG A 8 -1.820 3.185 -4.716 1.00 0.00 C ATOM 100 O ARG A 8 -2.029 2.727 -3.598 1.00 0.00 O ATOM 101 CB ARG A 8 -4.202 2.569 -5.291 1.00 0.00 C ATOM 102 CG ARG A 8 -3.978 1.084 -5.052 1.00 0.00 C ATOM 103 CD ARG A 8 -5.143 0.459 -4.300 1.00 0.00 C ATOM 104 NE ARG A 8 -5.967 -0.377 -5.170 1.00 0.00 N ATOM 105 CZ ARG A 8 -5.780 -1.687 -5.350 1.00 0.00 C ATOM 106 NH1 ARG A 8 -4.866 -2.338 -4.641 1.00 0.00 N ATOM 107 NH2 ARG A 8 -6.531 -2.356 -6.217 1.00 0.00 N ATOM 0 H ARG A 8 -2.527 1.934 -7.219 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.218 4.400 -5.761 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.592 3.016 -4.377 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.969 2.689 -6.057 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.846 0.576 -6.008 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.058 0.940 -4.485 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.762 -0.142 -3.474 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.758 1.246 -3.864 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.735 0.069 -5.672 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.302 -1.838 -3.954 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.728 -3.339 -4.783 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.253 -1.869 -6.748 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.386 -3.356 -6.352 1.00 0.00 H new ATOM 121 N CYS A 9 -0.620 3.553 -5.146 1.00 0.00 N ATOM 122 CA CYS A 9 0.558 3.524 -4.286 1.00 0.00 C ATOM 123 C CYS A 9 1.321 4.846 -4.380 1.00 0.00 C ATOM 124 O CYS A 9 2.266 5.089 -3.632 1.00 0.00 O ATOM 125 CB CYS A 9 1.476 2.364 -4.684 1.00 0.00 C ATOM 126 SG CYS A 9 2.351 1.583 -3.294 1.00 0.00 S ATOM 0 H CYS A 9 -0.435 3.878 -6.095 1.00 0.00 H new ATOM 0 HA CYS A 9 0.229 3.380 -3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.882 1.606 -5.195 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.212 2.729 -5.401 1.00 0.00 H new ATOM 131 N THR A 10 0.898 5.705 -5.301 1.00 0.00 N ATOM 132 CA THR A 10 1.609 6.946 -5.570 1.00 0.00 C ATOM 133 C THR A 10 0.696 8.163 -5.428 1.00 0.00 C ATOM 134 O THR A 10 1.116 9.299 -5.655 1.00 0.00 O ATOM 135 CB THR A 10 2.208 6.915 -6.985 1.00 0.00 C ATOM 136 OG1 THR A 10 1.541 5.912 -7.771 1.00 0.00 O ATOM 137 CG2 THR A 10 3.697 6.610 -6.927 1.00 0.00 C ATOM 0 H THR A 10 0.066 5.563 -5.873 1.00 0.00 H new ATOM 0 HA THR A 10 2.407 7.034 -4.833 1.00 0.00 H new ATOM 0 HB THR A 10 2.068 7.893 -7.445 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.924 5.895 -8.673 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.104 6.592 -7.938 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.204 7.380 -6.345 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.851 5.639 -6.456 1.00 0.00 H new ATOM 145 N GLU A 11 -0.550 7.917 -5.043 1.00 0.00 N ATOM 146 CA GLU A 11 -1.537 8.986 -4.897 1.00 0.00 C ATOM 147 C GLU A 11 -1.768 9.296 -3.428 1.00 0.00 C ATOM 148 O GLU A 11 -2.719 9.993 -3.063 1.00 0.00 O ATOM 149 CB GLU A 11 -2.857 8.581 -5.548 1.00 0.00 C ATOM 150 CG GLU A 11 -2.678 7.810 -6.843 1.00 0.00 C ATOM 151 CD GLU A 11 -2.970 8.652 -8.063 1.00 0.00 C ATOM 152 OE1 GLU A 11 -3.738 9.628 -7.946 1.00 0.00 O ATOM 153 OE2 GLU A 11 -2.429 8.344 -9.147 1.00 0.00 O ATOM 0 H GLU A 11 -0.904 6.986 -4.825 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.152 9.877 -5.393 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.428 7.972 -4.847 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.446 9.477 -5.745 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.656 7.435 -6.900 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.337 6.941 -6.839 1.00 0.00 H new ATOM 160 N GLY A 12 -0.898 8.764 -2.593 1.00 0.00 N ATOM 161 CA GLY A 12 -1.044 8.927 -1.168 1.00 0.00 C ATOM 162 C GLY A 12 -1.938 7.855 -0.587 1.00 0.00 C ATOM 163 O GLY A 12 -2.347 6.928 -1.292 1.00 0.00 O ATOM 0 H GLY A 12 -0.086 8.217 -2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.064 8.886 -0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.462 9.910 -0.952 1.00 0.00 H new ATOM 167 N PHE A 13 -2.257 7.980 0.688 1.00 0.00 N ATOM 168 CA PHE A 13 -3.084 6.994 1.350 1.00 0.00 C ATOM 169 C PHE A 13 -4.543 7.412 1.309 1.00 0.00 C ATOM 170 O PHE A 13 -4.950 8.346 2.004 1.00 0.00 O ATOM 171 CB PHE A 13 -2.631 6.802 2.802 1.00 0.00 C ATOM 172 CG PHE A 13 -3.058 5.489 3.395 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.368 5.294 3.800 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.151 4.457 3.549 1.00 0.00 C ATOM 175 CE1 PHE A 13 -4.764 4.089 4.345 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.539 3.250 4.093 1.00 0.00 C ATOM 177 CZ PHE A 13 -3.847 3.066 4.493 1.00 0.00 C ATOM 0 H PHE A 13 -1.956 8.752 1.282 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.977 6.046 0.823 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.544 6.876 2.848 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.032 7.613 3.410 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.087 6.092 3.688 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.126 4.597 3.240 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.789 3.946 4.655 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.821 2.451 4.206 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.154 2.123 4.921 1.00 0.00 H new ATOM 187 N ASN A 14 -5.321 6.730 0.483 1.00 0.00 N ATOM 188 CA ASN A 14 -6.752 6.933 0.444 1.00 0.00 C ATOM 189 C ASN A 14 -7.421 6.097 1.521 1.00 0.00 C ATOM 190 O ASN A 14 -7.721 4.924 1.303 1.00 0.00 O ATOM 191 CB ASN A 14 -7.310 6.539 -0.921 1.00 0.00 C ATOM 192 CG ASN A 14 -7.774 7.734 -1.716 1.00 0.00 C ATOM 193 OD1 ASN A 14 -6.975 8.440 -2.333 1.00 0.00 O ATOM 194 ND2 ASN A 14 -9.068 7.961 -1.713 1.00 0.00 N ATOM 0 H ASN A 14 -4.978 6.027 -0.172 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.956 7.989 0.620 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.544 6.006 -1.484 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.143 5.850 -0.785 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.449 8.749 -2.237 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.692 7.349 -1.187 1.00 0.00 H new ATOM 201 N VAL A 15 -7.674 6.699 2.671 1.00 0.00 N ATOM 202 CA VAL A 15 -8.280 5.982 3.786 1.00 0.00 C ATOM 203 C VAL A 15 -9.793 5.889 3.591 1.00 0.00 C ATOM 204 O VAL A 15 -10.576 6.064 4.528 1.00 0.00 O ATOM 205 CB VAL A 15 -7.967 6.648 5.153 1.00 0.00 C ATOM 206 CG1 VAL A 15 -7.601 5.597 6.189 1.00 0.00 C ATOM 207 CG2 VAL A 15 -6.852 7.681 5.026 1.00 0.00 C ATOM 0 H VAL A 15 -7.471 7.681 2.859 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.847 4.982 3.800 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.867 7.166 5.483 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.385 6.083 7.140 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.434 4.906 6.316 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.721 5.047 5.855 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.658 8.128 6.001 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.946 7.196 4.662 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.154 8.458 4.324 1.00 0.00 H new ATOM 217 N ASP A 16 -10.188 5.623 2.354 1.00 0.00 N ATOM 218 CA ASP A 16 -11.593 5.535 1.986 1.00 0.00 C ATOM 219 C ASP A 16 -11.857 4.306 1.119 1.00 0.00 C ATOM 220 O ASP A 16 -13.007 3.899 0.934 1.00 0.00 O ATOM 221 CB ASP A 16 -12.017 6.815 1.243 1.00 0.00 C ATOM 222 CG ASP A 16 -12.263 6.601 -0.245 1.00 0.00 C ATOM 223 OD1 ASP A 16 -11.288 6.361 -0.991 1.00 0.00 O ATOM 224 OD2 ASP A 16 -13.437 6.677 -0.674 1.00 0.00 O ATOM 0 H ASP A 16 -9.545 5.462 1.579 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.184 5.436 2.897 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.925 7.207 1.701 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -11.243 7.572 1.370 1.00 0.00 H new ATOM 229 N LYS A 17 -10.792 3.694 0.620 1.00 0.00 N ATOM 230 CA LYS A 17 -10.921 2.649 -0.380 1.00 0.00 C ATOM 231 C LYS A 17 -11.004 1.262 0.253 1.00 0.00 C ATOM 232 O LYS A 17 -10.958 1.116 1.473 1.00 0.00 O ATOM 233 CB LYS A 17 -9.747 2.711 -1.360 1.00 0.00 C ATOM 234 CG LYS A 17 -10.005 3.595 -2.574 1.00 0.00 C ATOM 235 CD LYS A 17 -11.222 3.125 -3.359 1.00 0.00 C ATOM 236 CE LYS A 17 -11.788 4.221 -4.253 1.00 0.00 C ATOM 237 NZ LYS A 17 -12.223 5.423 -3.484 1.00 0.00 N ATOM 0 H LYS A 17 -9.832 3.904 0.892 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.853 2.821 -0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.866 3.080 -0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.516 1.701 -1.700 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.155 4.625 -2.250 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.129 3.590 -3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.948 2.265 -3.970 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.993 2.790 -2.665 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.034 4.515 -4.983 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.636 3.826 -4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.226 5.616 -3.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.096 5.249 -2.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.651 6.243 -3.769 1.00 0.00 H new ATOM 251 N LYS A 18 -11.138 0.254 -0.597 1.00 0.00 N ATOM 252 CA LYS A 18 -11.266 -1.130 -0.150 1.00 0.00 C ATOM 253 C LYS A 18 -9.894 -1.732 0.133 1.00 0.00 C ATOM 254 O LYS A 18 -9.746 -2.610 0.976 1.00 0.00 O ATOM 255 CB LYS A 18 -11.997 -1.967 -1.208 1.00 0.00 C ATOM 256 CG LYS A 18 -13.321 -1.370 -1.667 1.00 0.00 C ATOM 257 CD LYS A 18 -13.133 -0.440 -2.859 1.00 0.00 C ATOM 258 CE LYS A 18 -14.276 -0.540 -3.856 1.00 0.00 C ATOM 259 NZ LYS A 18 -15.582 -0.818 -3.198 1.00 0.00 N ATOM 0 H LYS A 18 -11.161 0.369 -1.610 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.848 -1.139 0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.346 -2.088 -2.074 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.180 -2.963 -0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.009 -2.172 -1.935 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.778 -0.820 -0.844 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.051 0.588 -2.505 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.195 -0.680 -3.360 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.347 0.391 -4.418 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.059 -1.330 -4.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.357 -0.517 -3.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.666 -1.837 -3.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.637 -0.295 -2.301 1.00 0.00 H new ATOM 273 N CYS A 19 -8.896 -1.249 -0.591 1.00 0.00 N ATOM 274 CA CYS A 19 -7.520 -1.671 -0.391 1.00 0.00 C ATOM 275 C CYS A 19 -6.609 -0.460 -0.514 1.00 0.00 C ATOM 276 O CYS A 19 -6.916 0.476 -1.253 1.00 0.00 O ATOM 277 CB CYS A 19 -7.123 -2.746 -1.408 1.00 0.00 C ATOM 278 SG CYS A 19 -5.981 -4.006 -0.756 1.00 0.00 S ATOM 0 H CYS A 19 -9.017 -0.557 -1.330 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.420 -2.105 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.025 -3.241 -1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.660 -2.263 -2.268 1.00 0.00 H new ATOM 283 N GLN A 20 -5.499 -0.478 0.204 1.00 0.00 N ATOM 284 CA GLN A 20 -4.613 0.674 0.263 1.00 0.00 C ATOM 285 C GLN A 20 -3.173 0.267 0.003 1.00 0.00 C ATOM 286 O GLN A 20 -2.755 -0.830 0.375 1.00 0.00 O ATOM 287 CB GLN A 20 -4.701 1.330 1.641 1.00 0.00 C ATOM 288 CG GLN A 20 -5.911 2.226 1.837 1.00 0.00 C ATOM 289 CD GLN A 20 -7.091 1.508 2.475 1.00 0.00 C ATOM 290 OE1 GLN A 20 -8.211 2.016 2.475 1.00 0.00 O ATOM 291 NE2 GLN A 20 -6.849 0.328 3.033 1.00 0.00 N ATOM 0 H GLN A 20 -5.189 -1.278 0.755 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.927 1.378 -0.507 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.717 0.549 2.401 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.799 1.918 1.807 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.630 3.074 2.461 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.218 2.628 0.871 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.907 -0.062 3.013 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.605 -0.189 3.481 1.00 0.00 H new ATOM 300 N CYS A 21 -2.419 1.146 -0.638 1.00 0.00 N ATOM 301 CA CYS A 21 -0.983 0.965 -0.749 1.00 0.00 C ATOM 302 C CYS A 21 -0.287 2.319 -0.671 1.00 0.00 C ATOM 303 O CYS A 21 -0.520 3.198 -1.491 1.00 0.00 O ATOM 304 CB CYS A 21 -0.645 0.259 -2.071 1.00 0.00 C ATOM 305 SG CYS A 21 -0.697 -1.563 -1.965 1.00 0.00 S ATOM 0 H CYS A 21 -2.777 1.989 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.632 0.343 0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.345 0.589 -2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.350 0.567 -2.393 1.00 0.00 H new ATOM 310 N ASP A 22 0.538 2.489 0.348 1.00 0.00 N ATOM 311 CA ASP A 22 1.323 3.708 0.511 1.00 0.00 C ATOM 312 C ASP A 22 2.571 3.403 1.328 1.00 0.00 C ATOM 313 O ASP A 22 2.777 2.263 1.743 1.00 0.00 O ATOM 314 CB ASP A 22 0.487 4.797 1.194 1.00 0.00 C ATOM 315 CG ASP A 22 1.133 6.168 1.108 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.094 6.786 0.028 1.00 0.00 O ATOM 317 OD2 ASP A 22 1.710 6.616 2.120 1.00 0.00 O ATOM 0 H ASP A 22 0.684 1.795 1.081 1.00 0.00 H new ATOM 0 HA ASP A 22 1.620 4.075 -0.471 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.500 4.835 0.733 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.340 4.534 2.241 1.00 0.00 H new ATOM 322 N GLU A 23 3.388 4.412 1.578 1.00 0.00 N ATOM 323 CA GLU A 23 4.437 4.310 2.578 1.00 0.00 C ATOM 324 C GLU A 23 3.787 4.250 3.961 1.00 0.00 C ATOM 325 O GLU A 23 4.306 3.627 4.885 1.00 0.00 O ATOM 326 CB GLU A 23 5.393 5.505 2.476 1.00 0.00 C ATOM 327 CG GLU A 23 6.447 5.556 3.572 1.00 0.00 C ATOM 328 CD GLU A 23 7.299 4.302 3.633 1.00 0.00 C ATOM 329 OE1 GLU A 23 7.861 3.908 2.589 1.00 0.00 O ATOM 330 OE2 GLU A 23 7.419 3.716 4.729 1.00 0.00 O ATOM 0 H GLU A 23 3.345 5.313 1.101 1.00 0.00 H new ATOM 0 HA GLU A 23 5.022 3.405 2.411 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.893 5.474 1.508 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.810 6.426 2.505 1.00 0.00 H new ATOM 0 HG2 GLU A 23 7.092 6.419 3.408 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.956 5.702 4.534 1.00 0.00 H new ATOM 337 N LEU A 24 2.617 4.882 4.076 1.00 0.00 N ATOM 338 CA LEU A 24 1.833 4.854 5.309 1.00 0.00 C ATOM 339 C LEU A 24 1.052 3.546 5.437 1.00 0.00 C ATOM 340 O LEU A 24 0.132 3.438 6.254 1.00 0.00 O ATOM 341 CB LEU A 24 0.852 6.031 5.350 1.00 0.00 C ATOM 342 CG LEU A 24 1.471 7.387 5.681 1.00 0.00 C ATOM 343 CD1 LEU A 24 0.467 8.503 5.441 1.00 0.00 C ATOM 344 CD2 LEU A 24 1.965 7.412 7.118 1.00 0.00 C ATOM 0 H LEU A 24 2.191 5.423 3.323 1.00 0.00 H new ATOM 0 HA LEU A 24 2.531 4.932 6.142 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.357 6.103 4.382 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.080 5.813 6.088 1.00 0.00 H new ATOM 0 HG LEU A 24 2.325 7.546 5.023 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.925 9.462 5.682 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.162 8.499 4.395 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.407 8.349 6.074 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.403 8.386 7.335 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.129 7.231 7.793 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.718 6.637 7.257 1.00 0.00 H new ATOM 356 N CYS A 25 1.409 2.556 4.627 1.00 0.00 N ATOM 357 CA CYS A 25 0.735 1.264 4.656 1.00 0.00 C ATOM 358 C CYS A 25 0.934 0.587 6.007 1.00 0.00 C ATOM 359 O CYS A 25 0.007 -0.013 6.548 1.00 0.00 O ATOM 360 CB CYS A 25 1.243 0.370 3.517 1.00 0.00 C ATOM 361 SG CYS A 25 1.950 -1.226 4.046 1.00 0.00 S ATOM 0 H CYS A 25 2.162 2.624 3.942 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.333 1.426 4.512 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.417 0.175 2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.000 0.917 2.956 1.00 0.00 H new ATOM 366 N SER A 26 2.137 0.715 6.551 1.00 0.00 N ATOM 367 CA SER A 26 2.472 0.122 7.834 1.00 0.00 C ATOM 368 C SER A 26 1.826 0.893 8.982 1.00 0.00 C ATOM 369 O SER A 26 1.545 0.332 10.037 1.00 0.00 O ATOM 370 CB SER A 26 3.991 0.096 7.986 1.00 0.00 C ATOM 371 OG SER A 26 4.618 0.444 6.758 1.00 0.00 O ATOM 0 H SER A 26 2.903 1.230 6.116 1.00 0.00 H new ATOM 0 HA SER A 26 2.085 -0.896 7.870 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.297 0.792 8.768 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.315 -0.897 8.298 1.00 0.00 H new ATOM 0 HG SER A 26 5.591 0.425 6.871 1.00 0.00 H new ATOM 377 N TYR A 27 1.603 2.183 8.768 1.00 0.00 N ATOM 378 CA TYR A 27 0.952 3.029 9.762 1.00 0.00 C ATOM 379 C TYR A 27 -0.482 2.571 10.002 1.00 0.00 C ATOM 380 O TYR A 27 -0.891 2.344 11.139 1.00 0.00 O ATOM 381 CB TYR A 27 0.972 4.495 9.308 1.00 0.00 C ATOM 382 CG TYR A 27 0.149 5.422 10.181 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.536 5.710 11.485 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.015 6.009 9.699 1.00 0.00 C ATOM 385 CE1 TYR A 27 -0.214 6.555 12.281 1.00 0.00 C ATOM 386 CE2 TYR A 27 -1.768 6.855 10.490 1.00 0.00 C ATOM 387 CZ TYR A 27 -1.364 7.125 11.779 1.00 0.00 C ATOM 388 OH TYR A 27 -2.103 7.973 12.571 1.00 0.00 O ATOM 0 H TYR A 27 1.865 2.669 7.910 1.00 0.00 H new ATOM 0 HA TYR A 27 1.502 2.944 10.699 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.004 4.846 9.294 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.602 4.553 8.284 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.437 5.266 11.882 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.336 5.800 8.689 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.100 6.768 13.292 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.670 7.303 10.099 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.883 8.292 12.070 1.00 0.00 H new ATOM 398 N TYR A 28 -1.243 2.436 8.923 1.00 0.00 N ATOM 399 CA TYR A 28 -2.638 2.021 9.028 1.00 0.00 C ATOM 400 C TYR A 28 -2.752 0.500 9.077 1.00 0.00 C ATOM 401 O TYR A 28 -3.788 -0.041 9.463 1.00 0.00 O ATOM 402 CB TYR A 28 -3.446 2.569 7.850 1.00 0.00 C ATOM 403 CG TYR A 28 -3.791 4.038 7.976 1.00 0.00 C ATOM 404 CD1 TYR A 28 -4.718 4.478 8.911 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.196 4.983 7.148 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.037 5.819 9.022 1.00 0.00 C ATOM 407 CE2 TYR A 28 -3.507 6.324 7.254 1.00 0.00 C ATOM 408 CZ TYR A 28 -4.431 6.738 8.191 1.00 0.00 C ATOM 409 OH TYR A 28 -4.747 8.071 8.299 1.00 0.00 O ATOM 0 H TYR A 28 -0.921 2.606 7.970 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.042 2.427 9.955 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.880 2.416 6.931 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.368 1.996 7.756 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.198 3.762 9.562 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.477 4.662 6.408 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.758 6.146 9.757 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.030 7.045 6.607 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.231 8.584 7.642 1.00 0.00 H new ATOM 419 N GLN A 29 -1.672 -0.177 8.688 1.00 0.00 N ATOM 420 CA GLN A 29 -1.620 -1.640 8.661 1.00 0.00 C ATOM 421 C GLN A 29 -2.732 -2.210 7.786 1.00 0.00 C ATOM 422 O GLN A 29 -3.408 -3.167 8.160 1.00 0.00 O ATOM 423 CB GLN A 29 -1.711 -2.211 10.080 1.00 0.00 C ATOM 424 CG GLN A 29 -0.967 -3.523 10.256 1.00 0.00 C ATOM 425 CD GLN A 29 -1.785 -4.557 11.000 1.00 0.00 C ATOM 426 OE1 GLN A 29 -1.374 -5.050 12.052 1.00 0.00 O ATOM 427 NE2 GLN A 29 -2.946 -4.895 10.464 1.00 0.00 N ATOM 0 H GLN A 29 -0.809 0.272 8.383 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.663 -1.934 8.230 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -1.312 -1.480 10.783 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.760 -2.361 10.336 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -0.694 -3.916 9.277 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.038 -3.341 10.797 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.250 -4.463 9.591 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.537 -5.588 10.923 1.00 0.00 H new ATOM 436 N SER A 30 -2.920 -1.612 6.615 1.00 0.00 N ATOM 437 CA SER A 30 -3.986 -2.023 5.709 1.00 0.00 C ATOM 438 C SER A 30 -3.525 -1.969 4.253 1.00 0.00 C ATOM 439 O SER A 30 -4.123 -1.280 3.423 1.00 0.00 O ATOM 440 CB SER A 30 -5.216 -1.127 5.903 1.00 0.00 C ATOM 441 OG SER A 30 -5.455 -0.865 7.278 1.00 0.00 O ATOM 0 H SER A 30 -2.348 -0.841 6.271 1.00 0.00 H new ATOM 0 HA SER A 30 -4.250 -3.054 5.943 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.070 -0.186 5.372 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.091 -1.608 5.465 1.00 0.00 H new ATOM 0 HG SER A 30 -6.244 -0.291 7.369 1.00 0.00 H new ATOM 447 N CYS A 31 -2.453 -2.683 3.951 1.00 0.00 N ATOM 448 CA CYS A 31 -1.928 -2.727 2.592 1.00 0.00 C ATOM 449 C CYS A 31 -2.185 -4.090 1.960 1.00 0.00 C ATOM 450 O CYS A 31 -2.174 -5.113 2.645 1.00 0.00 O ATOM 451 CB CYS A 31 -0.430 -2.420 2.589 1.00 0.00 C ATOM 452 SG CYS A 31 0.334 -2.437 4.244 1.00 0.00 S ATOM 0 H CYS A 31 -1.929 -3.240 4.626 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.443 -1.969 2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.078 -3.149 1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.271 -1.441 2.137 1.00 0.00 H new ATOM 457 N CYS A 32 -2.425 -4.098 0.656 1.00 0.00 N ATOM 458 CA CYS A 32 -2.678 -5.337 -0.069 1.00 0.00 C ATOM 459 C CYS A 32 -1.408 -6.187 -0.157 1.00 0.00 C ATOM 460 O CYS A 32 -0.295 -5.668 -0.055 1.00 0.00 O ATOM 461 CB CYS A 32 -3.207 -5.023 -1.467 1.00 0.00 C ATOM 462 SG CYS A 32 -4.187 -3.487 -1.549 1.00 0.00 S ATOM 0 H CYS A 32 -2.450 -3.259 0.077 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.429 -5.909 0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.366 -4.944 -2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.822 -5.855 -1.809 1.00 0.00 H new ATOM 467 N THR A 33 -1.580 -7.493 -0.349 1.00 0.00 N ATOM 468 CA THR A 33 -0.461 -8.430 -0.410 1.00 0.00 C ATOM 469 C THR A 33 0.485 -8.117 -1.569 1.00 0.00 C ATOM 470 O THR A 33 1.683 -8.390 -1.500 1.00 0.00 O ATOM 471 CB THR A 33 -0.979 -9.871 -0.561 1.00 0.00 C ATOM 472 OG1 THR A 33 -2.396 -9.898 -0.342 1.00 0.00 O ATOM 473 CG2 THR A 33 -0.288 -10.805 0.421 1.00 0.00 C ATOM 0 H THR A 33 -2.494 -7.930 -0.466 1.00 0.00 H new ATOM 0 HA THR A 33 0.093 -8.327 0.523 1.00 0.00 H new ATOM 0 HB THR A 33 -0.757 -10.213 -1.572 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.725 -10.816 -0.440 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.673 -11.817 0.293 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.786 -10.799 0.235 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.482 -10.470 1.440 1.00 0.00 H new ATOM 481 N ASP A 34 -0.059 -7.529 -2.624 1.00 0.00 N ATOM 482 CA ASP A 34 0.708 -7.250 -3.837 1.00 0.00 C ATOM 483 C ASP A 34 1.457 -5.922 -3.727 1.00 0.00 C ATOM 484 O ASP A 34 1.967 -5.398 -4.720 1.00 0.00 O ATOM 485 CB ASP A 34 -0.227 -7.224 -5.054 1.00 0.00 C ATOM 486 CG ASP A 34 -0.828 -8.581 -5.390 1.00 0.00 C ATOM 487 OD1 ASP A 34 -1.087 -9.374 -4.464 1.00 0.00 O ATOM 488 OD2 ASP A 34 -1.059 -8.856 -6.586 1.00 0.00 O ATOM 0 H ASP A 34 -1.034 -7.233 -2.668 1.00 0.00 H new ATOM 0 HA ASP A 34 1.444 -8.044 -3.961 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.034 -6.515 -4.867 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.326 -6.857 -5.919 1.00 0.00 H new ATOM 493 N TYR A 35 1.542 -5.393 -2.511 1.00 0.00 N ATOM 494 CA TYR A 35 2.184 -4.109 -2.270 1.00 0.00 C ATOM 495 C TYR A 35 3.679 -4.196 -2.547 1.00 0.00 C ATOM 496 O TYR A 35 4.237 -3.384 -3.284 1.00 0.00 O ATOM 497 CB TYR A 35 1.945 -3.662 -0.823 1.00 0.00 C ATOM 498 CG TYR A 35 2.733 -2.435 -0.422 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.513 -1.215 -1.045 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.695 -2.496 0.579 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.226 -0.091 -0.688 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.415 -1.374 0.944 1.00 0.00 C ATOM 503 CZ TYR A 35 4.179 -0.175 0.307 1.00 0.00 C ATOM 504 OH TYR A 35 4.895 0.942 0.666 1.00 0.00 O ATOM 0 H TYR A 35 1.171 -5.839 -1.672 1.00 0.00 H new ATOM 0 HA TYR A 35 1.748 -3.374 -2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 35 0.883 -3.460 -0.686 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.202 -4.482 -0.153 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.769 -1.145 -1.825 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.883 -3.434 1.079 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.040 0.850 -1.184 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.159 -1.437 1.725 1.00 0.00 H new ATOM 0 HH TYR A 35 4.298 1.589 1.096 1.00 0.00 H new ATOM 514 N THR A 36 4.317 -5.196 -1.964 1.00 0.00 N ATOM 515 CA THR A 36 5.748 -5.384 -2.105 1.00 0.00 C ATOM 516 C THR A 36 6.105 -5.835 -3.513 1.00 0.00 C ATOM 517 O THR A 36 7.200 -5.565 -4.007 1.00 0.00 O ATOM 518 CB THR A 36 6.240 -6.410 -1.079 1.00 0.00 C ATOM 519 OG1 THR A 36 5.167 -7.305 -0.757 1.00 0.00 O ATOM 520 CG2 THR A 36 6.700 -5.704 0.179 1.00 0.00 C ATOM 0 H THR A 36 3.859 -5.897 -1.382 1.00 0.00 H new ATOM 0 HA THR A 36 6.240 -4.429 -1.924 1.00 0.00 H new ATOM 0 HB THR A 36 7.076 -6.969 -1.500 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.681 -6.966 0.024 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.048 -6.441 0.903 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.514 -5.021 -0.064 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.869 -5.141 0.605 1.00 0.00 H new ATOM 528 N ALA A 37 5.172 -6.524 -4.148 1.00 0.00 N ATOM 529 CA ALA A 37 5.357 -6.984 -5.511 1.00 0.00 C ATOM 530 C ALA A 37 5.449 -5.804 -6.479 1.00 0.00 C ATOM 531 O ALA A 37 6.411 -5.694 -7.237 1.00 0.00 O ATOM 532 CB ALA A 37 4.221 -7.917 -5.907 1.00 0.00 C ATOM 0 H ALA A 37 4.274 -6.778 -3.737 1.00 0.00 H new ATOM 0 HA ALA A 37 6.297 -7.534 -5.565 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.370 -8.257 -6.932 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.207 -8.778 -5.238 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.272 -7.386 -5.835 1.00 0.00 H new ATOM 538 N GLU A 38 4.462 -4.911 -6.424 1.00 0.00 N ATOM 539 CA GLU A 38 4.382 -3.800 -7.369 1.00 0.00 C ATOM 540 C GLU A 38 5.129 -2.559 -6.878 1.00 0.00 C ATOM 541 O GLU A 38 5.992 -2.037 -7.584 1.00 0.00 O ATOM 542 CB GLU A 38 2.921 -3.446 -7.656 1.00 0.00 C ATOM 543 CG GLU A 38 2.452 -3.884 -9.033 1.00 0.00 C ATOM 544 CD GLU A 38 3.443 -3.531 -10.124 1.00 0.00 C ATOM 545 OE1 GLU A 38 3.538 -2.340 -10.486 1.00 0.00 O ATOM 546 OE2 GLU A 38 4.139 -4.441 -10.617 1.00 0.00 O ATOM 0 H GLU A 38 3.709 -4.935 -5.737 1.00 0.00 H new ATOM 0 HA GLU A 38 4.866 -4.132 -8.287 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.287 -3.910 -6.900 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.791 -2.368 -7.562 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.287 -4.961 -9.031 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.493 -3.415 -9.253 1.00 0.00 H new ATOM 553 N CYS A 39 4.819 -2.094 -5.671 1.00 0.00 N ATOM 554 CA CYS A 39 5.369 -0.829 -5.192 1.00 0.00 C ATOM 555 C CYS A 39 6.856 -0.968 -4.891 1.00 0.00 C ATOM 556 O CYS A 39 7.652 -0.107 -5.272 1.00 0.00 O ATOM 557 CB CYS A 39 4.615 -0.342 -3.952 1.00 0.00 C ATOM 558 SG CYS A 39 4.271 1.449 -3.942 1.00 0.00 S ATOM 0 H CYS A 39 4.198 -2.567 -5.014 1.00 0.00 H new ATOM 0 HA CYS A 39 5.245 -0.087 -5.981 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.671 -0.882 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.196 -0.594 -3.065 1.00 0.00 H new ATOM 563 N LYS A 40 7.216 -2.066 -4.223 1.00 0.00 N ATOM 564 CA LYS A 40 8.613 -2.383 -3.914 1.00 0.00 C ATOM 565 C LYS A 40 9.288 -1.276 -3.098 1.00 0.00 C ATOM 566 O LYS A 40 9.954 -0.402 -3.651 1.00 0.00 O ATOM 567 CB LYS A 40 9.401 -2.630 -5.202 1.00 0.00 C ATOM 568 CG LYS A 40 9.364 -4.068 -5.684 1.00 0.00 C ATOM 569 CD LYS A 40 10.571 -4.852 -5.197 1.00 0.00 C ATOM 570 CE LYS A 40 10.298 -6.349 -5.170 1.00 0.00 C ATOM 571 NZ LYS A 40 9.136 -6.725 -6.023 1.00 0.00 N ATOM 0 H LYS A 40 6.550 -2.759 -3.882 1.00 0.00 H new ATOM 0 HA LYS A 40 8.610 -3.289 -3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 40 9.006 -1.985 -5.987 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.439 -2.338 -5.042 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.451 -4.547 -5.331 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.333 -4.087 -6.773 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.423 -4.649 -5.847 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.845 -4.514 -4.198 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.184 -6.884 -5.510 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.110 -6.664 -4.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.158 -7.748 -6.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.252 -6.481 -5.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.186 -6.209 -6.925 1.00 0.00 H new ATOM 585 N PRO A 41 9.130 -1.309 -1.766 1.00 0.00 N ATOM 586 CA PRO A 41 9.786 -0.353 -0.873 1.00 0.00 C ATOM 587 C PRO A 41 11.268 -0.679 -0.695 1.00 0.00 C ATOM 588 O PRO A 41 12.048 0.158 -0.246 1.00 0.00 O ATOM 589 CB PRO A 41 9.046 -0.515 0.462 1.00 0.00 C ATOM 590 CG PRO A 41 7.944 -1.497 0.220 1.00 0.00 C ATOM 591 CD PRO A 41 8.296 -2.258 -1.025 1.00 0.00 C ATOM 0 HA PRO A 41 9.745 0.663 -1.266 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.721 -0.873 1.239 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.647 0.440 0.803 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.838 -2.174 1.068 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.990 -0.984 0.101 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.836 -3.177 -0.797 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.408 -2.541 -1.590 1.00 0.00 H new ATOM 599 N GLN A 42 11.627 -1.910 -1.060 1.00 0.00 N ATOM 600 CA GLN A 42 12.998 -2.403 -0.961 1.00 0.00 C ATOM 601 C GLN A 42 13.479 -2.408 0.490 1.00 0.00 C ATOM 602 O GLN A 42 14.095 -1.453 0.962 1.00 0.00 O ATOM 603 CB GLN A 42 13.947 -1.578 -1.834 1.00 0.00 C ATOM 604 CG GLN A 42 15.271 -2.270 -2.097 1.00 0.00 C ATOM 605 CD GLN A 42 15.509 -2.548 -3.565 1.00 0.00 C ATOM 606 OE1 GLN A 42 14.574 -2.804 -4.324 1.00 0.00 O ATOM 607 NE2 GLN A 42 16.765 -2.501 -3.974 1.00 0.00 N ATOM 0 H GLN A 42 10.971 -2.595 -1.434 1.00 0.00 H new ATOM 0 HA GLN A 42 13.003 -3.430 -1.327 1.00 0.00 H new ATOM 0 HB2 GLN A 42 13.461 -1.364 -2.786 1.00 0.00 H new ATOM 0 HB3 GLN A 42 14.135 -0.620 -1.350 1.00 0.00 H new ATOM 0 HG2 GLN A 42 16.082 -1.650 -1.714 1.00 0.00 H new ATOM 0 HG3 GLN A 42 15.300 -3.210 -1.545 1.00 0.00 H new ATOM 0 HE21 GLN A 42 17.509 -2.285 -3.311 1.00 0.00 H new ATOM 0 HE22 GLN A 42 16.990 -2.681 -4.953 1.00 0.00 H new ATOM 616 N VAL A 43 13.192 -3.494 1.191 1.00 0.00 N ATOM 617 CA VAL A 43 13.566 -3.614 2.591 1.00 0.00 C ATOM 618 C VAL A 43 14.979 -4.159 2.733 1.00 0.00 C ATOM 619 O VAL A 43 15.471 -4.877 1.865 1.00 0.00 O ATOM 620 CB VAL A 43 12.595 -4.514 3.380 1.00 0.00 C ATOM 621 CG1 VAL A 43 11.604 -3.662 4.151 1.00 0.00 C ATOM 622 CG2 VAL A 43 11.876 -5.492 2.462 1.00 0.00 C ATOM 0 H VAL A 43 12.701 -4.305 0.813 1.00 0.00 H new ATOM 0 HA VAL A 43 13.517 -2.609 3.009 1.00 0.00 H new ATOM 0 HB VAL A 43 13.175 -5.103 4.091 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.923 -4.308 4.705 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.142 -3.019 4.848 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.035 -3.046 3.455 1.00 0.00 H new ATOM 0 HG21 VAL A 43 11.199 -6.112 3.050 1.00 0.00 H new ATOM 0 HG22 VAL A 43 11.306 -4.939 1.716 1.00 0.00 H new ATOM 0 HG23 VAL A 43 12.608 -6.127 1.962 1.00 0.00 H new ATOM 632 N THR A 44 15.622 -3.810 3.834 1.00 0.00 N ATOM 633 CA THR A 44 16.997 -4.208 4.085 1.00 0.00 C ATOM 634 C THR A 44 17.107 -5.000 5.391 1.00 0.00 C ATOM 635 O THR A 44 18.164 -5.534 5.722 1.00 0.00 O ATOM 636 CB THR A 44 17.895 -2.961 4.138 1.00 0.00 C ATOM 637 OG1 THR A 44 17.467 -2.023 3.137 1.00 0.00 O ATOM 638 CG2 THR A 44 19.356 -3.317 3.908 1.00 0.00 C ATOM 0 H THR A 44 15.208 -3.245 4.576 1.00 0.00 H new ATOM 0 HA THR A 44 17.327 -4.854 3.272 1.00 0.00 H new ATOM 0 HB THR A 44 17.807 -2.520 5.131 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.037 -1.226 3.170 1.00 0.00 H new ATOM 0 HG21 THR A 44 19.962 -2.412 3.952 1.00 0.00 H new ATOM 0 HG22 THR A 44 19.687 -4.013 4.679 1.00 0.00 H new ATOM 0 HG23 THR A 44 19.468 -3.781 2.928 1.00 0.00 H new ATOM 646 N ARG A 45 15.993 -5.069 6.122 1.00 0.00 N ATOM 647 CA ARG A 45 15.906 -5.807 7.389 1.00 0.00 C ATOM 648 C ARG A 45 16.745 -5.143 8.477 1.00 0.00 C ATOM 649 O ARG A 45 16.962 -5.718 9.545 1.00 0.00 O ATOM 650 CB ARG A 45 16.336 -7.268 7.218 1.00 0.00 C ATOM 651 CG ARG A 45 15.551 -8.023 6.156 1.00 0.00 C ATOM 652 CD ARG A 45 16.474 -8.804 5.232 1.00 0.00 C ATOM 653 NE ARG A 45 17.538 -9.487 5.965 1.00 0.00 N ATOM 654 CZ ARG A 45 18.250 -10.502 5.481 1.00 0.00 C ATOM 655 NH1 ARG A 45 18.044 -10.938 4.244 1.00 0.00 N ATOM 656 NH2 ARG A 45 19.183 -11.063 6.233 1.00 0.00 N ATOM 0 H ARG A 45 15.121 -4.614 5.853 1.00 0.00 H new ATOM 0 HA ARG A 45 14.860 -5.788 7.696 1.00 0.00 H new ATOM 0 HB2 ARG A 45 17.395 -7.297 6.962 1.00 0.00 H new ATOM 0 HB3 ARG A 45 16.225 -7.783 8.172 1.00 0.00 H new ATOM 0 HG2 ARG A 45 14.851 -8.707 6.636 1.00 0.00 H new ATOM 0 HG3 ARG A 45 14.958 -7.320 5.571 1.00 0.00 H new ATOM 0 HD2 ARG A 45 15.891 -9.537 4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 45 16.915 -8.125 4.503 1.00 0.00 H new ATOM 0 HE ARG A 45 17.749 -9.165 6.909 1.00 0.00 H new ATOM 0 HH11 ARG A 45 17.336 -10.495 3.658 1.00 0.00 H new ATOM 0 HH12 ARG A 45 18.593 -11.716 3.879 1.00 0.00 H new ATOM 0 HH21 ARG A 45 19.353 -10.717 7.177 1.00 0.00 H new ATOM 0 HH22 ARG A 45 19.732 -11.841 5.868 1.00 0.00 H new ATOM 670 N GLY A 46 17.201 -3.927 8.205 1.00 0.00 N ATOM 671 CA GLY A 46 18.031 -3.214 9.151 1.00 0.00 C ATOM 672 C GLY A 46 19.467 -3.701 9.132 1.00 0.00 C ATOM 673 O GLY A 46 20.106 -3.748 8.078 1.00 0.00 O ATOM 0 H GLY A 46 17.008 -3.421 7.341 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.007 -2.149 8.922 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.621 -3.334 10.154 1.00 0.00 H new ATOM 677 N ASP A 47 19.969 -4.086 10.292 1.00 0.00 N ATOM 678 CA ASP A 47 21.338 -4.560 10.411 1.00 0.00 C ATOM 679 C ASP A 47 21.357 -5.931 11.067 1.00 0.00 C ATOM 680 O ASP A 47 21.164 -6.004 12.294 1.00 0.00 O ATOM 681 CB ASP A 47 22.174 -3.575 11.231 1.00 0.00 C ATOM 682 CG ASP A 47 23.551 -4.113 11.563 1.00 0.00 C ATOM 683 OD1 ASP A 47 24.269 -4.542 10.636 1.00 0.00 O ATOM 684 OD2 ASP A 47 23.929 -4.092 12.755 1.00 0.00 O ATOM 0 H ASP A 47 19.447 -4.080 11.169 1.00 0.00 H new ATOM 0 HA ASP A 47 21.770 -4.636 9.413 1.00 0.00 H new ATOM 0 HB2 ASP A 47 22.277 -2.642 10.677 1.00 0.00 H new ATOM 0 HB3 ASP A 47 21.647 -3.340 12.156 1.00 0.00 H new TER 689 ASP A 47