USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 476 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 Set 1.1: A 31 CYS SG : rot 73:sc= 0.256 USER MOD Set 1.2: A 34 CYS SG : rot -55:sc= -0.422 USER MOD Set 1.3: A 54 HIS : no HD1:sc= 0.658 K(o=-5.8,f=-11!) USER MOD Set 1.4: A 58 MET CE :methyl 161:sc= 0 (180deg=-0.577) USER MOD Set 1.5: A 59 HIS : no HD1:sc= -6.33! X(o=-5.8!,f=-5.4) USER MOD Single : A 8 SER OG : rot -30:sc= 0.0267 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -4.71! C(o=-4.7!,f=-12!) USER MOD Single : A 23 HIS : no HD1:sc= -1.39 K(o=-1.4,f=-3.9!) USER MOD Single : A 24 HIS : no HD1:sc= -0.958 K(o=-0.96,f=-2.8!) USER MOD Single : A 26 ASN : amide:sc= -2.27! C(o=-2.3!,f=-6.1!) USER MOD Single : A 27 GLN : amide:sc=-0.00143 X(o=-0.0014,f=-0.23) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 39 SER OG : rot -106:sc= 0.571 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.035 USER MOD Single : A 53 LYS NZ :NH3+ 152:sc= 0.614 (180deg=0.0875) USER MOD Single : A 56 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.00399) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -165:sc= -0.0029 (180deg=-0.121) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 SER OG : rot 20:sc= 0.294 USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 8 8.006 -4.222 9.198 1.00 0.00 N ATOM 67 CA SER A 8 6.581 -4.160 9.501 1.00 0.00 C ATOM 68 C SER A 8 6.230 -2.848 10.197 1.00 0.00 C ATOM 69 O SER A 8 5.301 -2.790 11.002 1.00 0.00 O ATOM 70 CB SER A 8 6.174 -5.343 10.382 1.00 0.00 C ATOM 71 OG SER A 8 6.822 -5.287 11.642 1.00 0.00 O ATOM 0 HA SER A 8 6.032 -4.210 8.561 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.093 -5.339 10.525 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.426 -6.278 9.881 1.00 0.00 H new ATOM 0 HG SER A 8 7.693 -4.850 11.543 1.00 0.00 H new ATOM 77 N GLU A 9 6.981 -1.798 9.880 1.00 0.00 N ATOM 78 CA GLU A 9 6.750 -0.487 10.475 1.00 0.00 C ATOM 79 C GLU A 9 5.809 0.345 9.609 1.00 0.00 C ATOM 80 O GLU A 9 5.022 1.142 10.119 1.00 0.00 O ATOM 81 CB GLU A 9 8.076 0.253 10.663 1.00 0.00 C ATOM 82 CG GLU A 9 7.992 1.413 11.640 1.00 0.00 C ATOM 83 CD GLU A 9 7.686 0.963 13.055 1.00 0.00 C ATOM 84 OE1 GLU A 9 6.491 0.784 13.374 1.00 0.00 O ATOM 85 OE2 GLU A 9 8.639 0.789 13.843 1.00 0.00 O ATOM 0 H GLU A 9 7.754 -1.830 9.215 1.00 0.00 H new ATOM 0 HA GLU A 9 6.284 -0.635 11.449 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.830 -0.452 11.013 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.414 0.627 9.696 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.936 1.959 11.632 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.220 2.107 11.308 1.00 0.00 H new ATOM 92 N ALA A 10 5.897 0.154 8.297 1.00 0.00 N ATOM 93 CA ALA A 10 5.052 0.885 7.360 1.00 0.00 C ATOM 94 C ALA A 10 3.581 0.777 7.747 1.00 0.00 C ATOM 95 O ALA A 10 2.783 1.661 7.440 1.00 0.00 O ATOM 96 CB ALA A 10 5.267 0.370 5.944 1.00 0.00 C ATOM 0 H ALA A 10 6.545 -0.501 7.859 1.00 0.00 H new ATOM 0 HA ALA A 10 5.334 1.937 7.399 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.630 0.924 5.255 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.311 0.506 5.662 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.014 -0.689 5.900 1.00 0.00 H new ATOM 102 N TRP A 11 3.231 -0.313 8.421 1.00 0.00 N ATOM 103 CA TRP A 11 1.854 -0.536 8.849 1.00 0.00 C ATOM 104 C TRP A 11 1.329 0.659 9.637 1.00 0.00 C ATOM 105 O TRP A 11 0.130 0.935 9.635 1.00 0.00 O ATOM 106 CB TRP A 11 1.763 -1.804 9.700 1.00 0.00 C ATOM 107 CG TRP A 11 1.535 -3.046 8.892 1.00 0.00 C ATOM 108 CD1 TRP A 11 2.363 -4.128 8.801 1.00 0.00 C ATOM 109 CD2 TRP A 11 0.405 -3.332 8.060 1.00 0.00 C ATOM 110 NE1 TRP A 11 1.817 -5.069 7.963 1.00 0.00 N ATOM 111 CE2 TRP A 11 0.615 -4.606 7.496 1.00 0.00 C ATOM 112 CE3 TRP A 11 -0.764 -2.638 7.739 1.00 0.00 C ATOM 113 CZ2 TRP A 11 -0.300 -5.195 6.629 1.00 0.00 C ATOM 114 CZ3 TRP A 11 -1.672 -3.224 6.878 1.00 0.00 C ATOM 115 CH2 TRP A 11 -1.436 -4.493 6.331 1.00 0.00 C ATOM 0 H TRP A 11 3.880 -1.055 8.683 1.00 0.00 H new ATOM 0 HA TRP A 11 1.237 -0.659 7.959 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.684 -1.916 10.273 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.952 -1.693 10.419 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.309 -4.229 9.313 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.238 -5.967 7.726 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.955 -1.660 8.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.120 -6.172 6.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.579 -2.696 6.622 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.165 -4.925 5.661 1.00 0.00 H new ATOM 126 N GLU A 12 2.233 1.363 10.310 1.00 0.00 N ATOM 127 CA GLU A 12 1.858 2.528 11.103 1.00 0.00 C ATOM 128 C GLU A 12 1.164 3.575 10.237 1.00 0.00 C ATOM 129 O GLU A 12 0.469 4.455 10.745 1.00 0.00 O ATOM 130 CB GLU A 12 3.093 3.138 11.769 1.00 0.00 C ATOM 131 CG GLU A 12 3.798 2.193 12.728 1.00 0.00 C ATOM 132 CD GLU A 12 2.956 1.863 13.945 1.00 0.00 C ATOM 133 OE1 GLU A 12 2.305 2.783 14.483 1.00 0.00 O ATOM 134 OE2 GLU A 12 2.949 0.686 14.361 1.00 0.00 O ATOM 0 H GLU A 12 3.230 1.147 10.322 1.00 0.00 H new ATOM 0 HA GLU A 12 1.162 2.201 11.875 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.796 3.448 10.996 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.797 4.037 12.310 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.050 1.271 12.204 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.737 2.643 13.051 1.00 0.00 H new ATOM 141 N TYR A 13 1.359 3.473 8.927 1.00 0.00 N ATOM 142 CA TYR A 13 0.754 4.412 7.990 1.00 0.00 C ATOM 143 C TYR A 13 -0.402 3.762 7.236 1.00 0.00 C ATOM 144 O TYR A 13 -0.822 4.245 6.184 1.00 0.00 O ATOM 145 CB TYR A 13 1.802 4.921 6.998 1.00 0.00 C ATOM 146 CG TYR A 13 3.081 5.388 7.655 1.00 0.00 C ATOM 147 CD1 TYR A 13 4.131 4.506 7.883 1.00 0.00 C ATOM 148 CD2 TYR A 13 3.241 6.711 8.047 1.00 0.00 C ATOM 149 CE1 TYR A 13 5.301 4.928 8.484 1.00 0.00 C ATOM 150 CE2 TYR A 13 4.408 7.143 8.648 1.00 0.00 C ATOM 151 CZ TYR A 13 5.435 6.248 8.864 1.00 0.00 C ATOM 152 OH TYR A 13 6.599 6.672 9.462 1.00 0.00 O ATOM 0 H TYR A 13 1.931 2.750 8.490 1.00 0.00 H new ATOM 0 HA TYR A 13 0.363 5.254 8.561 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.036 4.126 6.290 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.377 5.744 6.424 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.030 3.473 7.585 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.439 7.415 7.879 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.106 4.229 8.656 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.515 8.175 8.947 1.00 0.00 H new ATOM 0 HH TYR A 13 6.532 7.628 9.666 1.00 0.00 H new ATOM 162 N PHE A 14 -0.912 2.664 7.782 1.00 0.00 N ATOM 163 CA PHE A 14 -2.020 1.945 7.163 1.00 0.00 C ATOM 164 C PHE A 14 -2.875 1.251 8.218 1.00 0.00 C ATOM 165 O PHE A 14 -2.409 0.963 9.321 1.00 0.00 O ATOM 166 CB PHE A 14 -1.491 0.917 6.160 1.00 0.00 C ATOM 167 CG PHE A 14 -0.712 1.527 5.031 1.00 0.00 C ATOM 168 CD1 PHE A 14 0.554 2.048 5.247 1.00 0.00 C ATOM 169 CD2 PHE A 14 -1.244 1.579 3.753 1.00 0.00 C ATOM 170 CE1 PHE A 14 1.275 2.609 4.210 1.00 0.00 C ATOM 171 CE2 PHE A 14 -0.528 2.138 2.712 1.00 0.00 C ATOM 172 CZ PHE A 14 0.732 2.655 2.941 1.00 0.00 C ATOM 0 H PHE A 14 -0.576 2.252 8.652 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.642 2.669 6.637 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.856 0.203 6.685 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.331 0.356 5.750 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.982 2.015 6.238 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.230 1.178 3.568 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.261 3.011 4.392 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.953 2.171 1.720 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.292 3.095 2.129 1.00 0.00 H new ATOM 182 N HIS A 15 -4.131 0.985 7.872 1.00 0.00 N ATOM 183 CA HIS A 15 -5.053 0.324 8.789 1.00 0.00 C ATOM 184 C HIS A 15 -5.988 -0.617 8.034 1.00 0.00 C ATOM 185 O HIS A 15 -6.693 -0.201 7.114 1.00 0.00 O ATOM 186 CB HIS A 15 -5.868 1.361 9.561 1.00 0.00 C ATOM 187 CG HIS A 15 -7.180 1.691 8.919 1.00 0.00 C ATOM 188 ND1 HIS A 15 -8.216 0.786 8.816 1.00 0.00 N ATOM 189 CD2 HIS A 15 -7.623 2.835 8.347 1.00 0.00 C ATOM 190 CE1 HIS A 15 -9.239 1.359 8.206 1.00 0.00 C ATOM 191 NE2 HIS A 15 -8.905 2.603 7.912 1.00 0.00 N ATOM 0 H HIS A 15 -4.533 1.217 6.964 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.466 -0.264 9.495 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.050 0.990 10.570 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.280 2.274 9.658 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.196 -0.175 9.157 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.071 3.758 8.251 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.187 0.890 7.985 1.00 0.00 H new ATOM 199 N LEU A 16 -5.989 -1.885 8.430 1.00 0.00 N ATOM 200 CA LEU A 16 -6.837 -2.885 7.790 1.00 0.00 C ATOM 201 C LEU A 16 -8.309 -2.500 7.898 1.00 0.00 C ATOM 202 O LEU A 16 -8.718 -1.831 8.847 1.00 0.00 O ATOM 203 CB LEU A 16 -6.610 -4.257 8.427 1.00 0.00 C ATOM 204 CG LEU A 16 -5.220 -4.865 8.234 1.00 0.00 C ATOM 205 CD1 LEU A 16 -5.042 -6.084 9.124 1.00 0.00 C ATOM 206 CD2 LEU A 16 -4.996 -5.231 6.773 1.00 0.00 C ATOM 0 H LEU A 16 -5.413 -2.245 9.191 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.569 -2.932 6.735 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.804 -4.175 9.497 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.347 -4.950 8.022 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.476 -4.121 8.520 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.047 -6.503 8.973 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.158 -5.792 10.168 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.793 -6.832 8.871 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.002 -5.662 6.654 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.746 -5.957 6.461 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.079 -4.336 6.157 1.00 0.00 H new ATOM 218 N ALA A 17 -9.101 -2.928 6.920 1.00 0.00 N ATOM 219 CA ALA A 17 -10.528 -2.632 6.907 1.00 0.00 C ATOM 220 C ALA A 17 -11.324 -3.737 7.594 1.00 0.00 C ATOM 221 O ALA A 17 -10.989 -4.918 7.514 1.00 0.00 O ATOM 222 CB ALA A 17 -11.014 -2.438 5.479 1.00 0.00 C ATOM 0 H ALA A 17 -8.778 -3.481 6.126 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.687 -1.707 7.461 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.081 -2.218 5.485 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.475 -1.609 5.021 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.835 -3.348 4.907 1.00 0.00 H new ATOM 228 N PRO A 18 -12.404 -3.346 8.286 1.00 0.00 N ATOM 229 CA PRO A 18 -13.271 -4.288 9.000 1.00 0.00 C ATOM 230 C PRO A 18 -14.076 -5.168 8.051 1.00 0.00 C ATOM 231 O PRO A 18 -14.599 -4.694 7.043 1.00 0.00 O ATOM 232 CB PRO A 18 -14.201 -3.376 9.803 1.00 0.00 C ATOM 233 CG PRO A 18 -14.228 -2.096 9.041 1.00 0.00 C ATOM 234 CD PRO A 18 -12.864 -1.953 8.424 1.00 0.00 C ATOM 0 HA PRO A 18 -12.699 -4.983 9.615 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -15.199 -3.806 9.890 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.829 -3.225 10.817 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -15.003 -2.114 8.275 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.449 -1.255 9.698 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -12.910 -1.448 7.459 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -12.196 -1.370 9.057 1.00 0.00 H new ATOM 242 N ALA A 19 -14.173 -6.452 8.381 1.00 0.00 N ATOM 243 CA ALA A 19 -14.918 -7.398 7.559 1.00 0.00 C ATOM 244 C ALA A 19 -16.350 -6.923 7.336 1.00 0.00 C ATOM 245 O ALA A 19 -17.002 -6.433 8.258 1.00 0.00 O ATOM 246 CB ALA A 19 -14.910 -8.777 8.202 1.00 0.00 C ATOM 0 H ALA A 19 -13.745 -6.861 9.212 1.00 0.00 H new ATOM 0 HA ALA A 19 -14.429 -7.460 6.587 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -15.470 -9.473 7.577 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.882 -9.126 8.302 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -15.372 -8.722 9.188 1.00 0.00 H new ATOM 252 N ARG A 20 -16.833 -7.072 6.107 1.00 0.00 N ATOM 253 CA ARG A 20 -18.188 -6.656 5.764 1.00 0.00 C ATOM 254 C ARG A 20 -19.069 -7.866 5.470 1.00 0.00 C ATOM 255 O ARG A 20 -19.413 -8.131 4.318 1.00 0.00 O ATOM 256 CB ARG A 20 -18.166 -5.721 4.553 1.00 0.00 C ATOM 257 CG ARG A 20 -17.643 -4.329 4.867 1.00 0.00 C ATOM 258 CD ARG A 20 -17.176 -3.612 3.610 1.00 0.00 C ATOM 259 NE ARG A 20 -15.779 -3.905 3.300 1.00 0.00 N ATOM 260 CZ ARG A 20 -15.017 -3.128 2.540 1.00 0.00 C ATOM 261 NH1 ARG A 20 -15.513 -2.016 2.016 1.00 0.00 N ATOM 262 NH2 ARG A 20 -13.754 -3.462 2.303 1.00 0.00 N ATOM 0 H ARG A 20 -16.307 -7.477 5.333 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.605 -6.123 6.618 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -17.547 -6.165 3.773 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -19.175 -5.638 4.150 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -18.427 -3.745 5.350 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -16.817 -4.401 5.574 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -17.804 -3.908 2.769 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -17.301 -2.537 3.738 1.00 0.00 H new ATOM 0 HE ARG A 20 -15.366 -4.753 3.689 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.483 -1.755 2.196 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.925 -1.421 1.432 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.368 -4.316 2.705 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.169 -2.864 1.719 1.00 0.00 H new ATOM 276 N ALA A 21 -19.431 -8.597 6.519 1.00 0.00 N ATOM 277 CA ALA A 21 -20.273 -9.778 6.374 1.00 0.00 C ATOM 278 C ALA A 21 -19.876 -10.588 5.145 1.00 0.00 C ATOM 279 O ALA A 21 -20.731 -11.077 4.408 1.00 0.00 O ATOM 280 CB ALA A 21 -21.738 -9.374 6.291 1.00 0.00 C ATOM 0 H ALA A 21 -19.154 -8.392 7.479 1.00 0.00 H new ATOM 0 HA ALA A 21 -20.129 -10.406 7.253 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -22.356 -10.266 6.183 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -22.021 -8.844 7.200 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -21.888 -8.722 5.430 1.00 0.00 H new ATOM 286 N GLY A 22 -18.571 -10.726 4.929 1.00 0.00 N ATOM 287 CA GLY A 22 -18.083 -11.477 3.787 1.00 0.00 C ATOM 288 C GLY A 22 -16.614 -11.828 3.909 1.00 0.00 C ATOM 289 O GLY A 22 -16.231 -12.649 4.743 1.00 0.00 O ATOM 0 H GLY A 22 -17.843 -10.331 5.525 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -18.665 -12.393 3.683 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -18.240 -10.895 2.879 1.00 0.00 H new ATOM 293 N HIS A 23 -15.787 -11.207 3.073 1.00 0.00 N ATOM 294 CA HIS A 23 -14.351 -11.459 3.090 1.00 0.00 C ATOM 295 C HIS A 23 -13.761 -11.152 4.464 1.00 0.00 C ATOM 296 O HIS A 23 -14.429 -10.574 5.322 1.00 0.00 O ATOM 297 CB HIS A 23 -13.651 -10.618 2.022 1.00 0.00 C ATOM 298 CG HIS A 23 -13.828 -9.143 2.210 1.00 0.00 C ATOM 299 ND1 HIS A 23 -13.613 -8.506 3.414 1.00 0.00 N ATOM 300 CD2 HIS A 23 -14.202 -8.178 1.338 1.00 0.00 C ATOM 301 CE1 HIS A 23 -13.847 -7.214 3.274 1.00 0.00 C ATOM 302 NE2 HIS A 23 -14.206 -6.989 2.023 1.00 0.00 N ATOM 0 H HIS A 23 -16.087 -10.526 2.376 1.00 0.00 H new ATOM 0 HA HIS A 23 -14.190 -12.515 2.873 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.586 -10.851 2.028 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -14.034 -10.899 1.041 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.451 -8.318 0.296 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.760 -6.468 4.050 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -14.447 -6.079 1.630 1.00 0.00 H new ATOM 310 N HIS A 24 -12.507 -11.543 4.665 1.00 0.00 N ATOM 311 CA HIS A 24 -11.828 -11.309 5.935 1.00 0.00 C ATOM 312 C HIS A 24 -11.432 -9.842 6.077 1.00 0.00 C ATOM 313 O HIS A 24 -11.282 -9.116 5.094 1.00 0.00 O ATOM 314 CB HIS A 24 -10.587 -12.196 6.045 1.00 0.00 C ATOM 315 CG HIS A 24 -9.762 -12.230 4.795 1.00 0.00 C ATOM 316 ND1 HIS A 24 -8.754 -11.326 4.535 1.00 0.00 N ATOM 317 CD2 HIS A 24 -9.799 -13.067 3.732 1.00 0.00 C ATOM 318 CE1 HIS A 24 -8.208 -11.605 3.365 1.00 0.00 C ATOM 319 NE2 HIS A 24 -8.824 -12.657 2.857 1.00 0.00 N ATOM 0 H HIS A 24 -11.940 -12.023 3.966 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.519 -11.561 6.740 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.968 -11.841 6.869 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -10.897 -13.211 6.294 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.471 -13.902 3.597 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.396 -11.064 2.902 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.610 -13.094 1.960 1.00 0.00 H new ATOM 327 N PRO A 25 -11.261 -9.394 7.330 1.00 0.00 N ATOM 328 CA PRO A 25 -10.882 -8.010 7.630 1.00 0.00 C ATOM 329 C PRO A 25 -9.446 -7.700 7.218 1.00 0.00 C ATOM 330 O PRO A 25 -9.004 -6.555 7.291 1.00 0.00 O ATOM 331 CB PRO A 25 -11.032 -7.923 9.151 1.00 0.00 C ATOM 332 CG PRO A 25 -10.859 -9.323 9.629 1.00 0.00 C ATOM 333 CD PRO A 25 -11.424 -10.203 8.549 1.00 0.00 C ATOM 0 HA PRO A 25 -11.495 -7.292 7.086 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.283 -7.261 9.585 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.008 -7.527 9.431 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -9.807 -9.548 9.805 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.381 -9.480 10.573 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.886 -11.148 8.479 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -12.471 -10.445 8.734 1.00 0.00 H new ATOM 341 N ASN A 26 -8.725 -8.728 6.785 1.00 0.00 N ATOM 342 CA ASN A 26 -7.339 -8.565 6.362 1.00 0.00 C ATOM 343 C ASN A 26 -7.218 -8.668 4.844 1.00 0.00 C ATOM 344 O ASN A 26 -6.371 -9.397 4.328 1.00 0.00 O ATOM 345 CB ASN A 26 -6.452 -9.619 7.028 1.00 0.00 C ATOM 346 CG ASN A 26 -6.614 -9.641 8.536 1.00 0.00 C ATOM 347 OD1 ASN A 26 -6.015 -8.834 9.247 1.00 0.00 O ATOM 348 ND2 ASN A 26 -7.426 -10.568 9.030 1.00 0.00 N ATOM 0 H ASN A 26 -9.077 -9.683 6.718 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.006 -7.574 6.669 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.695 -10.602 6.625 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.409 -9.422 6.780 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.574 -10.632 10.037 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.902 -11.216 8.402 1.00 0.00 H new ATOM 355 N GLN A 27 -8.070 -7.933 4.137 1.00 0.00 N ATOM 356 CA GLN A 27 -8.058 -7.942 2.679 1.00 0.00 C ATOM 357 C GLN A 27 -7.183 -6.818 2.134 1.00 0.00 C ATOM 358 O GLN A 27 -6.199 -7.067 1.437 1.00 0.00 O ATOM 359 CB GLN A 27 -9.481 -7.805 2.136 1.00 0.00 C ATOM 360 CG GLN A 27 -9.593 -8.085 0.646 1.00 0.00 C ATOM 361 CD GLN A 27 -9.872 -9.545 0.346 1.00 0.00 C ATOM 362 OE1 GLN A 27 -11.025 -9.953 0.206 1.00 0.00 O ATOM 363 NE2 GLN A 27 -8.814 -10.341 0.244 1.00 0.00 N ATOM 0 H GLN A 27 -8.777 -7.324 4.550 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.641 -8.894 2.350 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.135 -8.490 2.676 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.842 -6.796 2.336 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.390 -7.473 0.224 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.667 -7.787 0.154 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.876 -9.960 0.367 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.940 -11.333 0.042 1.00 0.00 H new ATOM 372 N TYR A 28 -7.546 -5.582 2.458 1.00 0.00 N ATOM 373 CA TYR A 28 -6.796 -4.420 1.999 1.00 0.00 C ATOM 374 C TYR A 28 -6.329 -3.572 3.178 1.00 0.00 C ATOM 375 O TYR A 28 -6.807 -3.733 4.300 1.00 0.00 O ATOM 376 CB TYR A 28 -7.652 -3.573 1.056 1.00 0.00 C ATOM 377 CG TYR A 28 -7.582 -4.016 -0.388 1.00 0.00 C ATOM 378 CD1 TYR A 28 -8.452 -4.980 -0.884 1.00 0.00 C ATOM 379 CD2 TYR A 28 -6.645 -3.471 -1.258 1.00 0.00 C ATOM 380 CE1 TYR A 28 -8.390 -5.388 -2.202 1.00 0.00 C ATOM 381 CE2 TYR A 28 -6.577 -3.872 -2.578 1.00 0.00 C ATOM 382 CZ TYR A 28 -7.452 -4.831 -3.045 1.00 0.00 C ATOM 383 OH TYR A 28 -7.388 -5.234 -4.359 1.00 0.00 O ATOM 0 H TYR A 28 -8.356 -5.359 3.037 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.918 -4.777 1.460 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.689 -3.610 1.389 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.332 -2.533 1.124 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -9.189 -5.418 -0.227 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.958 -2.721 -0.895 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.073 -6.139 -2.570 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.843 -3.437 -3.241 1.00 0.00 H new ATOM 0 HH TYR A 28 -6.674 -4.744 -4.817 1.00 0.00 H new ATOM 393 N ALA A 29 -5.391 -2.669 2.914 1.00 0.00 N ATOM 394 CA ALA A 29 -4.860 -1.793 3.952 1.00 0.00 C ATOM 395 C ALA A 29 -5.143 -0.329 3.633 1.00 0.00 C ATOM 396 O ALA A 29 -4.765 0.170 2.572 1.00 0.00 O ATOM 397 CB ALA A 29 -3.365 -2.020 4.120 1.00 0.00 C ATOM 0 H ALA A 29 -4.983 -2.524 1.990 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.361 -2.036 4.889 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.982 -1.360 4.898 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.184 -3.057 4.403 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.857 -1.806 3.180 1.00 0.00 H new ATOM 403 N THR A 30 -5.810 0.355 4.556 1.00 0.00 N ATOM 404 CA THR A 30 -6.145 1.762 4.372 1.00 0.00 C ATOM 405 C THR A 30 -5.012 2.664 4.850 1.00 0.00 C ATOM 406 O THR A 30 -4.735 2.749 6.046 1.00 0.00 O ATOM 407 CB THR A 30 -7.435 2.135 5.126 1.00 0.00 C ATOM 408 OG1 THR A 30 -8.499 1.257 4.741 1.00 0.00 O ATOM 409 CG2 THR A 30 -7.832 3.576 4.840 1.00 0.00 C ATOM 0 H THR A 30 -6.129 -0.042 5.439 1.00 0.00 H new ATOM 0 HA THR A 30 -6.300 1.913 3.304 1.00 0.00 H new ATOM 0 HB THR A 30 -7.247 2.031 6.195 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.315 1.500 5.226 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.746 3.816 5.383 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.033 4.244 5.161 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.002 3.701 3.771 1.00 0.00 H new ATOM 417 N CYS A 31 -4.361 3.336 3.907 1.00 0.00 N ATOM 418 CA CYS A 31 -3.258 4.233 4.230 1.00 0.00 C ATOM 419 C CYS A 31 -3.733 5.384 5.111 1.00 0.00 C ATOM 420 O CYS A 31 -4.576 6.184 4.704 1.00 0.00 O ATOM 421 CB CYS A 31 -2.627 4.783 2.949 1.00 0.00 C ATOM 422 SG CYS A 31 -0.938 5.429 3.169 1.00 0.00 S ATOM 0 H CYS A 31 -4.578 3.276 2.912 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.509 3.663 4.780 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.607 3.993 2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.261 5.579 2.557 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.111 4.438 3.322 1.00 0.00 H new ATOM 427 N ARG A 32 -3.187 5.461 6.321 1.00 0.00 N ATOM 428 CA ARG A 32 -3.556 6.514 7.260 1.00 0.00 C ATOM 429 C ARG A 32 -2.895 7.836 6.882 1.00 0.00 C ATOM 430 O ARG A 32 -3.137 8.866 7.512 1.00 0.00 O ATOM 431 CB ARG A 32 -3.156 6.120 8.683 1.00 0.00 C ATOM 432 CG ARG A 32 -3.800 4.829 9.161 1.00 0.00 C ATOM 433 CD ARG A 32 -3.303 4.438 10.544 1.00 0.00 C ATOM 434 NE ARG A 32 -4.093 5.057 11.605 1.00 0.00 N ATOM 435 CZ ARG A 32 -3.631 5.283 12.830 1.00 0.00 C ATOM 436 NH1 ARG A 32 -2.389 4.941 13.147 1.00 0.00 N ATOM 437 NH2 ARG A 32 -4.411 5.851 13.741 1.00 0.00 N ATOM 0 H ARG A 32 -2.488 4.807 6.674 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.637 6.643 7.216 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.072 6.015 8.731 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.428 6.926 9.364 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.883 4.948 9.182 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.581 4.028 8.455 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.341 3.354 10.650 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.259 4.733 10.651 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.053 5.331 11.394 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.787 4.504 12.450 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.036 5.115 14.088 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.367 6.115 13.501 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.055 6.024 14.681 1.00 0.00 H new ATOM 451 N LEU A 33 -2.059 7.799 5.850 1.00 0.00 N ATOM 452 CA LEU A 33 -1.362 8.995 5.387 1.00 0.00 C ATOM 453 C LEU A 33 -2.194 9.745 4.353 1.00 0.00 C ATOM 454 O LEU A 33 -2.474 10.934 4.508 1.00 0.00 O ATOM 455 CB LEU A 33 -0.004 8.618 4.791 1.00 0.00 C ATOM 456 CG LEU A 33 1.133 8.406 5.791 1.00 0.00 C ATOM 457 CD1 LEU A 33 2.369 7.867 5.087 1.00 0.00 C ATOM 458 CD2 LEU A 33 1.454 9.704 6.517 1.00 0.00 C ATOM 0 H LEU A 33 -1.847 6.955 5.318 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.207 9.650 6.244 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.126 7.703 4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.294 9.401 4.093 1.00 0.00 H new ATOM 0 HG LEU A 33 0.810 7.671 6.529 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.168 7.722 5.814 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.132 6.914 4.614 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.694 8.578 4.327 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.265 9.534 7.225 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.756 10.461 5.793 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.570 10.049 7.054 1.00 0.00 H new ATOM 470 N CYS A 34 -2.590 9.041 3.297 1.00 0.00 N ATOM 471 CA CYS A 34 -3.393 9.639 2.237 1.00 0.00 C ATOM 472 C CYS A 34 -4.833 9.135 2.295 1.00 0.00 C ATOM 473 O CYS A 34 -5.776 9.897 2.088 1.00 0.00 O ATOM 474 CB CYS A 34 -2.786 9.322 0.869 1.00 0.00 C ATOM 475 SG CYS A 34 -2.655 7.542 0.507 1.00 0.00 S ATOM 0 H CYS A 34 -2.368 8.056 3.153 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.398 10.719 2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.392 9.795 0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.793 9.767 0.812 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.995 6.953 1.460 1.00 0.00 H new ATOM 480 N GLY A 35 -4.992 7.846 2.579 1.00 0.00 N ATOM 481 CA GLY A 35 -6.318 7.263 2.660 1.00 0.00 C ATOM 482 C GLY A 35 -6.621 6.347 1.491 1.00 0.00 C ATOM 483 O GLY A 35 -7.778 6.192 1.099 1.00 0.00 O ATOM 0 H GLY A 35 -4.226 7.195 2.754 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.409 6.702 3.590 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.061 8.060 2.695 1.00 0.00 H new ATOM 487 N ARG A 36 -5.579 5.740 0.932 1.00 0.00 N ATOM 488 CA ARG A 36 -5.739 4.836 -0.201 1.00 0.00 C ATOM 489 C ARG A 36 -5.561 3.384 0.232 1.00 0.00 C ATOM 490 O ARG A 36 -4.741 3.082 1.098 1.00 0.00 O ATOM 491 CB ARG A 36 -4.732 5.180 -1.300 1.00 0.00 C ATOM 492 CG ARG A 36 -5.247 6.201 -2.301 1.00 0.00 C ATOM 493 CD ARG A 36 -4.600 6.019 -3.665 1.00 0.00 C ATOM 494 NE ARG A 36 -5.104 6.982 -4.642 1.00 0.00 N ATOM 495 CZ ARG A 36 -4.716 7.010 -5.912 1.00 0.00 C ATOM 496 NH1 ARG A 36 -3.826 6.134 -6.357 1.00 0.00 N ATOM 497 NH2 ARG A 36 -5.220 7.916 -6.740 1.00 0.00 N ATOM 0 H ARG A 36 -4.615 5.858 1.245 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.749 4.958 -0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.821 5.563 -0.839 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.461 4.268 -1.831 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.329 6.107 -2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.045 7.207 -1.933 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.520 6.129 -3.572 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.788 5.007 -4.023 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.791 7.670 -4.332 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.437 5.436 -5.723 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.530 6.158 -7.333 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.905 8.591 -6.401 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.922 7.937 -7.715 1.00 0.00 H new ATOM 511 N GLN A 37 -6.335 2.491 -0.377 1.00 0.00 N ATOM 512 CA GLN A 37 -6.263 1.072 -0.053 1.00 0.00 C ATOM 513 C GLN A 37 -5.123 0.398 -0.810 1.00 0.00 C ATOM 514 O GLN A 37 -4.992 0.555 -2.024 1.00 0.00 O ATOM 515 CB GLN A 37 -7.588 0.383 -0.384 1.00 0.00 C ATOM 516 CG GLN A 37 -8.765 0.911 0.420 1.00 0.00 C ATOM 517 CD GLN A 37 -10.078 0.265 0.025 1.00 0.00 C ATOM 518 OE1 GLN A 37 -10.102 -0.716 -0.718 1.00 0.00 O ATOM 519 NE2 GLN A 37 -11.181 0.813 0.522 1.00 0.00 N ATOM 0 H GLN A 37 -7.019 2.725 -1.097 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.071 0.979 1.016 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.798 0.509 -1.446 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.486 -0.687 -0.204 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.583 0.737 1.480 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.839 1.990 0.283 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.115 1.626 1.134 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -12.094 0.421 0.291 1.00 0.00 H new ATOM 528 N VAL A 38 -4.300 -0.354 -0.085 1.00 0.00 N ATOM 529 CA VAL A 38 -3.172 -1.053 -0.689 1.00 0.00 C ATOM 530 C VAL A 38 -3.064 -2.479 -0.163 1.00 0.00 C ATOM 531 O VAL A 38 -2.750 -2.699 1.007 1.00 0.00 O ATOM 532 CB VAL A 38 -1.846 -0.316 -0.419 1.00 0.00 C ATOM 533 CG1 VAL A 38 -0.682 -1.063 -1.052 1.00 0.00 C ATOM 534 CG2 VAL A 38 -1.917 1.113 -0.935 1.00 0.00 C ATOM 0 H VAL A 38 -4.394 -0.494 0.921 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.353 -1.078 -1.764 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.682 -0.281 0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.246 -0.528 -0.851 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.621 -2.066 -0.630 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.836 -1.131 -2.129 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.972 1.619 -0.736 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.104 1.103 -2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.725 1.642 -0.430 1.00 0.00 H new ATOM 544 N SER A 39 -3.326 -3.448 -1.035 1.00 0.00 N ATOM 545 CA SER A 39 -3.262 -4.855 -0.658 1.00 0.00 C ATOM 546 C SER A 39 -1.841 -5.391 -0.802 1.00 0.00 C ATOM 547 O SER A 39 -1.169 -5.139 -1.802 1.00 0.00 O ATOM 548 CB SER A 39 -4.220 -5.680 -1.518 1.00 0.00 C ATOM 549 OG SER A 39 -3.932 -5.522 -2.897 1.00 0.00 O ATOM 0 H SER A 39 -3.585 -3.284 -2.008 1.00 0.00 H new ATOM 0 HA SER A 39 -3.560 -4.940 0.387 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.144 -6.733 -1.246 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.247 -5.373 -1.320 1.00 0.00 H new ATOM 0 HG SER A 39 -4.615 -4.953 -3.311 1.00 0.00 H new ATOM 555 N ARG A 40 -1.390 -6.133 0.204 1.00 0.00 N ATOM 556 CA ARG A 40 -0.049 -6.705 0.191 1.00 0.00 C ATOM 557 C ARG A 40 -0.108 -8.230 0.221 1.00 0.00 C ATOM 558 O ARG A 40 0.756 -8.905 -0.335 1.00 0.00 O ATOM 559 CB ARG A 40 0.759 -6.192 1.385 1.00 0.00 C ATOM 560 CG ARG A 40 0.177 -6.591 2.731 1.00 0.00 C ATOM 561 CD ARG A 40 -0.769 -5.527 3.266 1.00 0.00 C ATOM 562 NE ARG A 40 -2.147 -5.756 2.841 1.00 0.00 N ATOM 563 CZ ARG A 40 -2.890 -6.769 3.270 1.00 0.00 C ATOM 564 NH1 ARG A 40 -2.390 -7.643 4.133 1.00 0.00 N ATOM 565 NH2 ARG A 40 -4.136 -6.911 2.837 1.00 0.00 N ATOM 0 H ARG A 40 -1.934 -6.352 1.039 1.00 0.00 H new ATOM 0 HA ARG A 40 0.442 -6.395 -0.732 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.778 -6.571 1.313 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.819 -5.105 1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.356 -7.537 2.632 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.985 -6.753 3.444 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.723 -5.515 4.355 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.442 -4.546 2.923 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.562 -5.101 2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.433 -7.538 4.469 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.963 -8.421 4.461 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.525 -6.241 2.173 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.705 -7.690 3.168 1.00 0.00 H new ATOM 579 N GLY A 41 -1.135 -8.765 0.875 1.00 0.00 N ATOM 580 CA GLY A 41 -1.287 -10.205 0.966 1.00 0.00 C ATOM 581 C GLY A 41 -1.801 -10.649 2.321 1.00 0.00 C ATOM 582 O GLY A 41 -1.728 -9.916 3.308 1.00 0.00 O ATOM 0 H GLY A 41 -1.864 -8.227 1.343 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.974 -10.544 0.191 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.326 -10.682 0.771 1.00 0.00 H new ATOM 586 N PRO A 42 -2.338 -11.877 2.381 1.00 0.00 N ATOM 587 CA PRO A 42 -2.878 -12.445 3.620 1.00 0.00 C ATOM 588 C PRO A 42 -1.787 -12.766 4.635 1.00 0.00 C ATOM 589 O PRO A 42 -1.995 -12.650 5.842 1.00 0.00 O ATOM 590 CB PRO A 42 -3.566 -13.730 3.150 1.00 0.00 C ATOM 591 CG PRO A 42 -2.857 -14.102 1.894 1.00 0.00 C ATOM 592 CD PRO A 42 -2.458 -12.806 1.244 1.00 0.00 C ATOM 0 HA PRO A 42 -3.545 -11.750 4.130 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.486 -14.518 3.898 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -4.629 -13.567 2.971 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.983 -14.717 2.107 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -3.504 -14.684 1.238 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.517 -12.901 0.702 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -3.206 -12.469 0.527 1.00 0.00 H new ATOM 600 N GLY A 43 -0.622 -13.170 4.137 1.00 0.00 N ATOM 601 CA GLY A 43 0.486 -13.500 5.015 1.00 0.00 C ATOM 602 C GLY A 43 1.731 -12.693 4.707 1.00 0.00 C ATOM 603 O GLY A 43 2.582 -13.123 3.929 1.00 0.00 O ATOM 0 H GLY A 43 -0.426 -13.275 3.142 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.190 -13.325 6.049 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.714 -14.562 4.924 1.00 0.00 H new ATOM 607 N VAL A 44 1.838 -11.517 5.318 1.00 0.00 N ATOM 608 CA VAL A 44 2.988 -10.647 5.104 1.00 0.00 C ATOM 609 C VAL A 44 3.717 -10.368 6.414 1.00 0.00 C ATOM 610 O VAL A 44 3.153 -9.782 7.337 1.00 0.00 O ATOM 611 CB VAL A 44 2.569 -9.308 4.468 1.00 0.00 C ATOM 612 CG1 VAL A 44 1.356 -8.733 5.184 1.00 0.00 C ATOM 613 CG2 VAL A 44 3.727 -8.323 4.488 1.00 0.00 C ATOM 0 H VAL A 44 1.142 -11.145 5.965 1.00 0.00 H new ATOM 0 HA VAL A 44 3.658 -11.171 4.422 1.00 0.00 H new ATOM 0 HB VAL A 44 2.295 -9.489 3.429 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.075 -7.787 4.721 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.525 -9.434 5.112 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.599 -8.565 6.233 1.00 0.00 H new ATOM 0 HG21 VAL A 44 3.413 -7.383 4.035 1.00 0.00 H new ATOM 0 HG22 VAL A 44 4.035 -8.144 5.518 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.565 -8.735 3.925 1.00 0.00 H new ATOM 623 N ASN A 45 4.974 -10.792 6.487 1.00 0.00 N ATOM 624 CA ASN A 45 5.781 -10.588 7.685 1.00 0.00 C ATOM 625 C ASN A 45 7.068 -9.839 7.352 1.00 0.00 C ATOM 626 O ASN A 45 7.264 -8.700 7.777 1.00 0.00 O ATOM 627 CB ASN A 45 6.114 -11.932 8.336 1.00 0.00 C ATOM 628 CG ASN A 45 4.907 -12.568 8.997 1.00 0.00 C ATOM 629 OD1 ASN A 45 4.650 -12.356 10.182 1.00 0.00 O ATOM 630 ND2 ASN A 45 4.159 -13.354 8.231 1.00 0.00 N ATOM 0 H ASN A 45 5.456 -11.279 5.731 1.00 0.00 H new ATOM 0 HA ASN A 45 5.202 -9.986 8.385 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.511 -12.610 7.581 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.898 -11.788 9.079 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.334 -13.810 8.620 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.410 -13.501 7.253 1.00 0.00 H new ATOM 637 N VAL A 46 7.943 -10.487 6.590 1.00 0.00 N ATOM 638 CA VAL A 46 9.211 -9.882 6.198 1.00 0.00 C ATOM 639 C VAL A 46 9.172 -9.413 4.748 1.00 0.00 C ATOM 640 O VAL A 46 8.202 -9.657 4.032 1.00 0.00 O ATOM 641 CB VAL A 46 10.381 -10.867 6.376 1.00 0.00 C ATOM 642 CG1 VAL A 46 10.496 -11.303 7.829 1.00 0.00 C ATOM 643 CG2 VAL A 46 10.208 -12.070 5.461 1.00 0.00 C ATOM 0 H VAL A 46 7.797 -11.431 6.232 1.00 0.00 H new ATOM 0 HA VAL A 46 9.366 -9.023 6.850 1.00 0.00 H new ATOM 0 HB VAL A 46 11.306 -10.360 6.100 1.00 0.00 H new ATOM 0 HG11 VAL A 46 11.328 -11.999 7.935 1.00 0.00 H new ATOM 0 HG12 VAL A 46 10.670 -10.430 8.458 1.00 0.00 H new ATOM 0 HG13 VAL A 46 9.572 -11.793 8.136 1.00 0.00 H new ATOM 0 HG21 VAL A 46 11.044 -12.756 5.600 1.00 0.00 H new ATOM 0 HG22 VAL A 46 9.276 -12.580 5.703 1.00 0.00 H new ATOM 0 HG23 VAL A 46 10.180 -11.737 4.423 1.00 0.00 H new ATOM 653 N GLY A 47 10.235 -8.738 4.321 1.00 0.00 N ATOM 654 CA GLY A 47 10.302 -8.245 2.957 1.00 0.00 C ATOM 655 C GLY A 47 9.788 -6.825 2.828 1.00 0.00 C ATOM 656 O GLY A 47 9.266 -6.255 3.787 1.00 0.00 O ATOM 0 H GLY A 47 11.051 -8.524 4.895 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.334 -8.288 2.609 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.720 -8.899 2.308 1.00 0.00 H new ATOM 660 N THR A 48 9.937 -6.250 1.639 1.00 0.00 N ATOM 661 CA THR A 48 9.486 -4.886 1.388 1.00 0.00 C ATOM 662 C THR A 48 7.965 -4.811 1.333 1.00 0.00 C ATOM 663 O THR A 48 7.373 -4.770 0.254 1.00 0.00 O ATOM 664 CB THR A 48 10.064 -4.338 0.069 1.00 0.00 C ATOM 665 OG1 THR A 48 11.493 -4.428 0.085 1.00 0.00 O ATOM 666 CG2 THR A 48 9.644 -2.892 -0.145 1.00 0.00 C ATOM 0 H THR A 48 10.366 -6.707 0.835 1.00 0.00 H new ATOM 0 HA THR A 48 9.847 -4.276 2.216 1.00 0.00 H new ATOM 0 HB THR A 48 9.672 -4.939 -0.752 1.00 0.00 H new ATOM 0 HG1 THR A 48 11.852 -4.079 -0.757 1.00 0.00 H new ATOM 0 HG21 THR A 48 10.064 -2.526 -1.082 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.556 -2.831 -0.186 1.00 0.00 H new ATOM 0 HG23 THR A 48 10.011 -2.281 0.680 1.00 0.00 H new ATOM 674 N THR A 49 7.335 -4.792 2.504 1.00 0.00 N ATOM 675 CA THR A 49 5.882 -4.722 2.590 1.00 0.00 C ATOM 676 C THR A 49 5.316 -3.759 1.553 1.00 0.00 C ATOM 677 O THR A 49 5.687 -2.586 1.515 1.00 0.00 O ATOM 678 CB THR A 49 5.423 -4.279 3.991 1.00 0.00 C ATOM 679 OG1 THR A 49 6.239 -4.896 4.993 1.00 0.00 O ATOM 680 CG2 THR A 49 3.964 -4.644 4.223 1.00 0.00 C ATOM 0 H THR A 49 7.809 -4.824 3.406 1.00 0.00 H new ATOM 0 HA THR A 49 5.505 -5.726 2.393 1.00 0.00 H new ATOM 0 HB THR A 49 5.526 -3.196 4.056 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.941 -4.607 5.881 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.662 -4.321 5.219 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.342 -4.149 3.477 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.841 -5.724 4.139 1.00 0.00 H new ATOM 688 N ALA A 50 4.416 -4.261 0.714 1.00 0.00 N ATOM 689 CA ALA A 50 3.797 -3.443 -0.321 1.00 0.00 C ATOM 690 C ALA A 50 3.579 -2.014 0.165 1.00 0.00 C ATOM 691 O ALA A 50 3.774 -1.056 -0.584 1.00 0.00 O ATOM 692 CB ALA A 50 2.478 -4.059 -0.762 1.00 0.00 C ATOM 0 H ALA A 50 4.099 -5.230 0.731 1.00 0.00 H new ATOM 0 HA ALA A 50 4.473 -3.409 -1.175 1.00 0.00 H new ATOM 0 HB1 ALA A 50 2.027 -3.437 -1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.658 -5.058 -1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.803 -4.123 0.091 1.00 0.00 H new ATOM 698 N LEU A 51 3.172 -1.878 1.423 1.00 0.00 N ATOM 699 CA LEU A 51 2.926 -0.565 2.009 1.00 0.00 C ATOM 700 C LEU A 51 4.114 0.365 1.781 1.00 0.00 C ATOM 701 O LEU A 51 3.948 1.506 1.351 1.00 0.00 O ATOM 702 CB LEU A 51 2.649 -0.698 3.508 1.00 0.00 C ATOM 703 CG LEU A 51 1.619 -1.754 3.909 1.00 0.00 C ATOM 704 CD1 LEU A 51 1.555 -1.890 5.422 1.00 0.00 C ATOM 705 CD2 LEU A 51 0.250 -1.405 3.344 1.00 0.00 C ATOM 0 H LEU A 51 3.006 -2.660 2.056 1.00 0.00 H new ATOM 0 HA LEU A 51 2.052 -0.134 1.520 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.588 -0.926 4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.313 0.269 3.882 1.00 0.00 H new ATOM 0 HG LEU A 51 1.928 -2.712 3.492 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.816 -2.646 5.688 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.532 -2.187 5.802 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.270 -0.934 5.862 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.471 -2.168 3.639 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -0.067 -0.437 3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.306 -1.360 2.256 1.00 0.00 H new ATOM 717 N TRP A 52 5.311 -0.132 2.069 1.00 0.00 N ATOM 718 CA TRP A 52 6.527 0.653 1.892 1.00 0.00 C ATOM 719 C TRP A 52 6.608 1.222 0.480 1.00 0.00 C ATOM 720 O TRP A 52 6.840 2.417 0.293 1.00 0.00 O ATOM 721 CB TRP A 52 7.760 -0.205 2.181 1.00 0.00 C ATOM 722 CG TRP A 52 8.016 -0.405 3.644 1.00 0.00 C ATOM 723 CD1 TRP A 52 7.791 -1.540 4.368 1.00 0.00 C ATOM 724 CD2 TRP A 52 8.544 0.560 4.561 1.00 0.00 C ATOM 725 NE1 TRP A 52 8.147 -1.340 5.680 1.00 0.00 N ATOM 726 CE2 TRP A 52 8.613 -0.060 5.824 1.00 0.00 C ATOM 727 CE3 TRP A 52 8.967 1.886 4.437 1.00 0.00 C ATOM 728 CZ2 TRP A 52 9.086 0.603 6.953 1.00 0.00 C ATOM 729 CZ3 TRP A 52 9.436 2.543 5.559 1.00 0.00 C ATOM 730 CH2 TRP A 52 9.494 1.901 6.803 1.00 0.00 C ATOM 0 H TRP A 52 5.466 -1.075 2.426 1.00 0.00 H new ATOM 0 HA TRP A 52 6.498 1.484 2.597 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.636 -1.178 1.705 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.634 0.263 1.727 1.00 0.00 H new ATOM 0 HD1 TRP A 52 7.392 -2.460 3.968 1.00 0.00 H new ATOM 0 HE1 TRP A 52 8.076 -2.032 6.426 1.00 0.00 H new ATOM 0 HE3 TRP A 52 8.928 2.388 3.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 9.130 0.111 7.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 9.763 3.569 5.475 1.00 0.00 H new ATOM 0 HH2 TRP A 52 9.868 2.441 7.660 1.00 0.00 H new ATOM 741 N LYS A 53 6.414 0.360 -0.512 1.00 0.00 N ATOM 742 CA LYS A 53 6.463 0.777 -1.909 1.00 0.00 C ATOM 743 C LYS A 53 5.594 2.009 -2.140 1.00 0.00 C ATOM 744 O LYS A 53 5.976 2.922 -2.873 1.00 0.00 O ATOM 745 CB LYS A 53 6.002 -0.364 -2.819 1.00 0.00 C ATOM 746 CG LYS A 53 6.936 -1.562 -2.813 1.00 0.00 C ATOM 747 CD LYS A 53 6.474 -2.634 -3.786 1.00 0.00 C ATOM 748 CE LYS A 53 7.170 -3.961 -3.525 1.00 0.00 C ATOM 749 NZ LYS A 53 6.418 -4.799 -2.550 1.00 0.00 N ATOM 0 H LYS A 53 6.221 -0.632 -0.375 1.00 0.00 H new ATOM 0 HA LYS A 53 7.495 1.032 -2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.009 -0.687 -2.508 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.911 0.010 -3.839 1.00 0.00 H new ATOM 0 HG2 LYS A 53 7.944 -1.240 -3.076 1.00 0.00 H new ATOM 0 HG3 LYS A 53 6.987 -1.980 -1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 53 5.395 -2.765 -3.700 1.00 0.00 H new ATOM 0 HD3 LYS A 53 6.675 -2.311 -4.807 1.00 0.00 H new ATOM 0 HE2 LYS A 53 7.279 -4.505 -4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 53 8.175 -3.776 -3.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 6.609 -5.804 -2.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 6.720 -4.562 -1.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 5.399 -4.617 -2.649 1.00 0.00 H new ATOM 763 N HIS A 54 4.425 2.029 -1.508 1.00 0.00 N ATOM 764 CA HIS A 54 3.502 3.151 -1.644 1.00 0.00 C ATOM 765 C HIS A 54 4.026 4.378 -0.904 1.00 0.00 C ATOM 766 O HIS A 54 3.964 5.497 -1.414 1.00 0.00 O ATOM 767 CB HIS A 54 2.121 2.770 -1.110 1.00 0.00 C ATOM 768 CG HIS A 54 1.128 3.890 -1.164 1.00 0.00 C ATOM 769 ND1 HIS A 54 0.565 4.340 -2.340 1.00 0.00 N ATOM 770 CD2 HIS A 54 0.597 4.651 -0.179 1.00 0.00 C ATOM 771 CE1 HIS A 54 -0.268 5.331 -2.075 1.00 0.00 C ATOM 772 NE2 HIS A 54 -0.268 5.539 -0.771 1.00 0.00 N ATOM 0 H HIS A 54 4.094 1.282 -0.897 1.00 0.00 H new ATOM 0 HA HIS A 54 3.419 3.395 -2.703 1.00 0.00 H new ATOM 0 HB2 HIS A 54 1.738 1.928 -1.686 1.00 0.00 H new ATOM 0 HB3 HIS A 54 2.220 2.432 -0.078 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.813 4.574 0.876 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.850 5.878 -2.802 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.820 6.244 -0.283 1.00 0.00 H new ATOM 780 N LEU A 55 4.542 4.160 0.301 1.00 0.00 N ATOM 781 CA LEU A 55 5.076 5.249 1.112 1.00 0.00 C ATOM 782 C LEU A 55 6.239 5.935 0.404 1.00 0.00 C ATOM 783 O LEU A 55 6.277 7.161 0.294 1.00 0.00 O ATOM 784 CB LEU A 55 5.534 4.720 2.473 1.00 0.00 C ATOM 785 CG LEU A 55 4.431 4.199 3.396 1.00 0.00 C ATOM 786 CD1 LEU A 55 5.014 3.279 4.457 1.00 0.00 C ATOM 787 CD2 LEU A 55 3.686 5.358 4.043 1.00 0.00 C ATOM 0 H LEU A 55 4.602 3.240 0.738 1.00 0.00 H new ATOM 0 HA LEU A 55 4.282 5.981 1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.250 3.916 2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.066 5.518 2.990 1.00 0.00 H new ATOM 0 HG LEU A 55 3.722 3.626 2.798 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.215 2.918 5.104 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.502 2.431 3.975 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.744 3.827 5.053 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.905 4.969 4.696 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.383 5.957 4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.235 5.979 3.268 1.00 0.00 H new ATOM 799 N LYS A 56 7.187 5.137 -0.077 1.00 0.00 N ATOM 800 CA LYS A 56 8.350 5.667 -0.779 1.00 0.00 C ATOM 801 C LYS A 56 7.978 6.114 -2.189 1.00 0.00 C ATOM 802 O LYS A 56 8.775 6.749 -2.879 1.00 0.00 O ATOM 803 CB LYS A 56 9.457 4.611 -0.842 1.00 0.00 C ATOM 804 CG LYS A 56 9.777 3.984 0.503 1.00 0.00 C ATOM 805 CD LYS A 56 10.236 2.544 0.352 1.00 0.00 C ATOM 806 CE LYS A 56 11.722 2.463 0.035 1.00 0.00 C ATOM 807 NZ LYS A 56 11.977 2.477 -1.432 1.00 0.00 N ATOM 0 H LYS A 56 7.172 4.121 0.007 1.00 0.00 H new ATOM 0 HA LYS A 56 8.713 6.534 -0.227 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.160 3.826 -1.538 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.361 5.068 -1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.554 4.564 1.000 1.00 0.00 H new ATOM 0 HG3 LYS A 56 8.894 4.020 1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 56 10.029 1.997 1.271 1.00 0.00 H new ATOM 0 HD3 LYS A 56 9.667 2.061 -0.442 1.00 0.00 H new ATOM 0 HE2 LYS A 56 12.239 3.301 0.502 1.00 0.00 H new ATOM 0 HE3 LYS A 56 12.137 1.552 0.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 12.783 1.857 -1.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.132 2.137 -1.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 12.194 3.447 -1.737 1.00 0.00 H new ATOM 821 N SER A 57 6.762 5.780 -2.609 1.00 0.00 N ATOM 822 CA SER A 57 6.286 6.145 -3.938 1.00 0.00 C ATOM 823 C SER A 57 5.712 7.559 -3.940 1.00 0.00 C ATOM 824 O SER A 57 5.953 8.337 -4.863 1.00 0.00 O ATOM 825 CB SER A 57 5.224 5.152 -4.414 1.00 0.00 C ATOM 826 OG SER A 57 4.574 5.620 -5.582 1.00 0.00 O ATOM 0 H SER A 57 6.089 5.258 -2.048 1.00 0.00 H new ATOM 0 HA SER A 57 7.135 6.114 -4.621 1.00 0.00 H new ATOM 0 HB2 SER A 57 5.689 4.187 -4.615 1.00 0.00 H new ATOM 0 HB3 SER A 57 4.490 4.994 -3.624 1.00 0.00 H new ATOM 0 HG SER A 57 3.901 4.966 -5.866 1.00 0.00 H new ATOM 832 N MET A 58 4.952 7.884 -2.899 1.00 0.00 N ATOM 833 CA MET A 58 4.345 9.204 -2.779 1.00 0.00 C ATOM 834 C MET A 58 4.757 9.875 -1.472 1.00 0.00 C ATOM 835 O MET A 58 4.898 11.097 -1.408 1.00 0.00 O ATOM 836 CB MET A 58 2.821 9.096 -2.852 1.00 0.00 C ATOM 837 CG MET A 58 2.206 8.364 -1.671 1.00 0.00 C ATOM 838 SD MET A 58 0.505 8.869 -1.349 1.00 0.00 S ATOM 839 CE MET A 58 -0.157 8.909 -3.013 1.00 0.00 C ATOM 0 H MET A 58 4.742 7.251 -2.127 1.00 0.00 H new ATOM 0 HA MET A 58 4.699 9.816 -3.608 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.396 10.098 -2.909 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.545 8.580 -3.772 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.233 7.291 -1.860 1.00 0.00 H new ATOM 0 HG3 MET A 58 2.809 8.546 -0.782 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.246 8.869 -2.973 1.00 0.00 H new ATOM 0 HE2 MET A 58 0.154 9.830 -3.506 1.00 0.00 H new ATOM 0 HE3 MET A 58 0.217 8.053 -3.574 1.00 0.00 H new ATOM 849 N HIS A 59 4.948 9.069 -0.433 1.00 0.00 N ATOM 850 CA HIS A 59 5.343 9.586 0.873 1.00 0.00 C ATOM 851 C HIS A 59 6.857 9.511 1.050 1.00 0.00 C ATOM 852 O HIS A 59 7.357 9.428 2.172 1.00 0.00 O ATOM 853 CB HIS A 59 4.648 8.803 1.987 1.00 0.00 C ATOM 854 CG HIS A 59 3.153 8.837 1.900 1.00 0.00 C ATOM 855 ND1 HIS A 59 2.415 9.988 2.079 1.00 0.00 N ATOM 856 CD2 HIS A 59 2.259 7.853 1.650 1.00 0.00 C ATOM 857 CE1 HIS A 59 1.131 9.710 1.945 1.00 0.00 C ATOM 858 NE2 HIS A 59 1.009 8.421 1.683 1.00 0.00 N ATOM 0 H HIS A 59 4.836 8.056 -0.469 1.00 0.00 H new ATOM 0 HA HIS A 59 5.039 10.631 0.931 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.982 7.766 1.954 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.957 9.207 2.951 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.486 6.814 1.460 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.319 10.416 2.034 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.129 7.928 1.530 1.00 0.00 H new ATOM 866 N ARG A 60 7.581 9.541 -0.064 1.00 0.00 N ATOM 867 CA ARG A 60 9.037 9.475 -0.031 1.00 0.00 C ATOM 868 C ARG A 60 9.610 10.562 0.873 1.00 0.00 C ATOM 869 O ARG A 60 10.618 10.353 1.548 1.00 0.00 O ATOM 870 CB ARG A 60 9.607 9.618 -1.443 1.00 0.00 C ATOM 871 CG ARG A 60 11.121 9.746 -1.479 1.00 0.00 C ATOM 872 CD ARG A 60 11.653 9.681 -2.902 1.00 0.00 C ATOM 873 NE ARG A 60 12.969 10.302 -3.023 1.00 0.00 N ATOM 874 CZ ARG A 60 13.173 11.613 -2.951 1.00 0.00 C ATOM 875 NH1 ARG A 60 12.152 12.436 -2.758 1.00 0.00 N ATOM 876 NH2 ARG A 60 14.401 12.102 -3.071 1.00 0.00 N ATOM 0 H ARG A 60 7.183 9.611 -1.001 1.00 0.00 H new ATOM 0 HA ARG A 60 9.323 8.503 0.372 1.00 0.00 H new ATOM 0 HB2 ARG A 60 9.310 8.752 -2.035 1.00 0.00 H new ATOM 0 HB3 ARG A 60 9.165 10.495 -1.917 1.00 0.00 H new ATOM 0 HG2 ARG A 60 11.418 10.690 -1.021 1.00 0.00 H new ATOM 0 HG3 ARG A 60 11.569 8.949 -0.885 1.00 0.00 H new ATOM 0 HD2 ARG A 60 11.713 8.640 -3.219 1.00 0.00 H new ATOM 0 HD3 ARG A 60 10.954 10.179 -3.574 1.00 0.00 H new ATOM 0 HE ARG A 60 13.776 9.696 -3.171 1.00 0.00 H new ATOM 0 HH11 ARG A 60 11.207 12.063 -2.664 1.00 0.00 H new ATOM 0 HH12 ARG A 60 12.311 13.442 -2.703 1.00 0.00 H new ATOM 0 HH21 ARG A 60 15.189 11.471 -3.219 1.00 0.00 H new ATOM 0 HH22 ARG A 60 14.557 13.109 -3.016 1.00 0.00 H new ATOM 890 N GLU A 61 8.962 11.723 0.879 1.00 0.00 N ATOM 891 CA GLU A 61 9.409 12.842 1.699 1.00 0.00 C ATOM 892 C GLU A 61 9.117 12.587 3.175 1.00 0.00 C ATOM 893 O GLU A 61 9.942 12.876 4.040 1.00 0.00 O ATOM 894 CB GLU A 61 8.727 14.137 1.249 1.00 0.00 C ATOM 895 CG GLU A 61 9.382 14.780 0.039 1.00 0.00 C ATOM 896 CD GLU A 61 8.417 15.633 -0.762 1.00 0.00 C ATOM 897 OE1 GLU A 61 7.412 16.095 -0.181 1.00 0.00 O ATOM 898 OE2 GLU A 61 8.666 15.839 -1.968 1.00 0.00 O ATOM 0 H GLU A 61 8.126 11.913 0.325 1.00 0.00 H new ATOM 0 HA GLU A 61 10.487 12.944 1.573 1.00 0.00 H new ATOM 0 HB2 GLU A 61 7.683 13.927 1.018 1.00 0.00 H new ATOM 0 HB3 GLU A 61 8.733 14.847 2.076 1.00 0.00 H new ATOM 0 HG2 GLU A 61 10.219 15.396 0.368 1.00 0.00 H new ATOM 0 HG3 GLU A 61 9.793 14.001 -0.604 1.00 0.00 H new ATOM 905 N GLU A 62 7.935 12.044 3.453 1.00 0.00 N ATOM 906 CA GLU A 62 7.534 11.751 4.824 1.00 0.00 C ATOM 907 C GLU A 62 8.483 10.744 5.466 1.00 0.00 C ATOM 908 O GLU A 62 8.888 10.902 6.618 1.00 0.00 O ATOM 909 CB GLU A 62 6.102 11.211 4.855 1.00 0.00 C ATOM 910 CG GLU A 62 5.695 10.643 6.204 1.00 0.00 C ATOM 911 CD GLU A 62 5.143 11.701 7.140 1.00 0.00 C ATOM 912 OE1 GLU A 62 4.059 12.245 6.845 1.00 0.00 O ATOM 913 OE2 GLU A 62 5.796 11.985 8.166 1.00 0.00 O ATOM 0 H GLU A 62 7.240 11.799 2.748 1.00 0.00 H new ATOM 0 HA GLU A 62 7.578 12.679 5.394 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.414 12.013 4.585 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.999 10.434 4.097 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.944 9.867 6.056 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.558 10.167 6.669 1.00 0.00 H new ATOM 920 N LEU A 63 8.834 9.707 4.712 1.00 0.00 N ATOM 921 CA LEU A 63 9.735 8.672 5.206 1.00 0.00 C ATOM 922 C LEU A 63 11.112 9.252 5.516 1.00 0.00 C ATOM 923 O LEU A 63 11.588 9.173 6.648 1.00 0.00 O ATOM 924 CB LEU A 63 9.863 7.546 4.179 1.00 0.00 C ATOM 925 CG LEU A 63 8.568 6.818 3.816 1.00 0.00 C ATOM 926 CD1 LEU A 63 8.848 5.683 2.844 1.00 0.00 C ATOM 927 CD2 LEU A 63 7.883 6.292 5.070 1.00 0.00 C ATOM 0 H LEU A 63 8.508 9.561 3.757 1.00 0.00 H new ATOM 0 HA LEU A 63 9.315 8.269 6.127 1.00 0.00 H new ATOM 0 HB2 LEU A 63 10.291 7.961 3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 63 10.574 6.813 4.560 1.00 0.00 H new ATOM 0 HG LEU A 63 7.898 7.528 3.330 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.915 5.177 2.597 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.294 6.085 1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 63 9.536 4.973 3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.963 5.777 4.793 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.548 5.597 5.583 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.647 7.125 5.732 1.00 0.00 H new ATOM 939 N GLU A 64 11.745 9.835 4.503 1.00 0.00 N ATOM 940 CA GLU A 64 13.066 10.429 4.669 1.00 0.00 C ATOM 941 C GLU A 64 13.082 11.400 5.846 1.00 0.00 C ATOM 942 O GLU A 64 13.998 11.381 6.669 1.00 0.00 O ATOM 943 CB GLU A 64 13.488 11.155 3.389 1.00 0.00 C ATOM 944 CG GLU A 64 13.754 10.221 2.220 1.00 0.00 C ATOM 945 CD GLU A 64 14.722 10.811 1.212 1.00 0.00 C ATOM 946 OE1 GLU A 64 14.681 12.041 1.001 1.00 0.00 O ATOM 947 OE2 GLU A 64 15.519 10.043 0.635 1.00 0.00 O ATOM 0 H GLU A 64 11.365 9.909 3.559 1.00 0.00 H new ATOM 0 HA GLU A 64 13.774 9.626 4.873 1.00 0.00 H new ATOM 0 HB2 GLU A 64 12.708 11.862 3.108 1.00 0.00 H new ATOM 0 HB3 GLU A 64 14.388 11.737 3.591 1.00 0.00 H new ATOM 0 HG2 GLU A 64 14.155 9.280 2.596 1.00 0.00 H new ATOM 0 HG3 GLU A 64 12.812 9.990 1.722 1.00 0.00 H new ATOM 954 N LYS A 65 12.062 12.248 5.919 1.00 0.00 N ATOM 955 CA LYS A 65 11.957 13.227 6.995 1.00 0.00 C ATOM 956 C LYS A 65 12.158 12.566 8.354 1.00 0.00 C ATOM 957 O LYS A 65 12.960 13.027 9.167 1.00 0.00 O ATOM 958 CB LYS A 65 10.593 13.920 6.950 1.00 0.00 C ATOM 959 CG LYS A 65 10.495 15.131 7.862 1.00 0.00 C ATOM 960 CD LYS A 65 9.161 15.841 7.705 1.00 0.00 C ATOM 961 CE LYS A 65 9.174 16.796 6.521 1.00 0.00 C ATOM 962 NZ LYS A 65 9.986 18.013 6.799 1.00 0.00 N ATOM 0 H LYS A 65 11.296 12.277 5.246 1.00 0.00 H new ATOM 0 HA LYS A 65 12.741 13.971 6.853 1.00 0.00 H new ATOM 0 HB2 LYS A 65 10.386 14.230 5.926 1.00 0.00 H new ATOM 0 HB3 LYS A 65 9.821 13.203 7.229 1.00 0.00 H new ATOM 0 HG2 LYS A 65 10.622 14.818 8.898 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.306 15.824 7.637 1.00 0.00 H new ATOM 0 HD2 LYS A 65 8.369 15.104 7.571 1.00 0.00 H new ATOM 0 HD3 LYS A 65 8.932 16.393 8.617 1.00 0.00 H new ATOM 0 HE2 LYS A 65 9.575 16.284 5.646 1.00 0.00 H new ATOM 0 HE3 LYS A 65 8.152 17.089 6.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 9.771 18.743 6.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 9.758 18.373 7.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 10.997 17.774 6.753 1.00 0.00 H new ATOM 976 N SER A 66 11.427 11.482 8.594 1.00 0.00 N ATOM 977 CA SER A 66 11.524 10.759 9.857 1.00 0.00 C ATOM 978 C SER A 66 12.879 10.070 9.986 1.00 0.00 C ATOM 979 O SER A 66 13.622 10.310 10.936 1.00 0.00 O ATOM 980 CB SER A 66 10.401 9.724 9.964 1.00 0.00 C ATOM 981 OG SER A 66 9.150 10.351 10.184 1.00 0.00 O ATOM 0 H SER A 66 10.761 11.085 7.931 1.00 0.00 H new ATOM 0 HA SER A 66 11.423 11.480 10.668 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.359 9.132 9.050 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.614 9.034 10.781 1.00 0.00 H new ATOM 0 HG SER A 66 8.449 9.669 10.247 1.00 0.00 H new ATOM 987 N GLY A 67 13.194 9.212 9.020 1.00 0.00 N ATOM 988 CA GLY A 67 14.459 8.502 9.043 1.00 0.00 C ATOM 989 C GLY A 67 14.344 7.095 8.490 1.00 0.00 C ATOM 990 O GLY A 67 14.890 6.149 9.060 1.00 0.00 O ATOM 0 H GLY A 67 12.596 8.996 8.223 1.00 0.00 H new ATOM 0 HA2 GLY A 67 15.195 9.058 8.462 1.00 0.00 H new ATOM 0 HA3 GLY A 67 14.829 8.457 10.067 1.00 0.00 H new ATOM 994 N HIS A 68 13.631 6.955 7.377 1.00 0.00 N ATOM 995 CA HIS A 68 13.445 5.652 6.747 1.00 0.00 C ATOM 996 C HIS A 68 13.856 5.696 5.278 1.00 0.00 C ATOM 997 O HIS A 68 13.053 6.032 4.409 1.00 0.00 O ATOM 998 CB HIS A 68 11.987 5.207 6.868 1.00 0.00 C ATOM 999 CG HIS A 68 11.562 4.926 8.277 1.00 0.00 C ATOM 1000 ND1 HIS A 68 12.123 3.929 9.047 1.00 0.00 N ATOM 1001 CD2 HIS A 68 10.626 5.518 9.054 1.00 0.00 C ATOM 1002 CE1 HIS A 68 11.549 3.919 10.237 1.00 0.00 C ATOM 1003 NE2 HIS A 68 10.637 4.874 10.267 1.00 0.00 N ATOM 0 H HIS A 68 13.173 7.727 6.893 1.00 0.00 H new ATOM 0 HA HIS A 68 14.080 4.932 7.263 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.343 5.981 6.451 1.00 0.00 H new ATOM 0 HB3 HIS A 68 11.838 4.310 6.266 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.989 6.343 8.773 1.00 0.00 H new ATOM 0 HE1 HIS A 68 11.785 3.245 11.047 1.00 0.00 H new ATOM 0 HE2 HIS A 68 10.038 5.097 11.062 1.00 0.00 H new ATOM 1011 N GLY A 69 15.112 5.354 5.010 1.00 0.00 N ATOM 1012 CA GLY A 69 15.607 5.361 3.645 1.00 0.00 C ATOM 1013 C GLY A 69 16.231 4.038 3.248 1.00 0.00 C ATOM 1014 O GLY A 69 15.809 3.415 2.273 1.00 0.00 O ATOM 0 H GLY A 69 15.796 5.072 5.713 1.00 0.00 H new ATOM 0 HA2 GLY A 69 14.786 5.591 2.965 1.00 0.00 H new ATOM 0 HA3 GLY A 69 16.345 6.155 3.533 1.00 0.00 H new ATOM 1018 N GLN A 70 17.237 3.609 4.002 1.00 0.00 N ATOM 1019 CA GLN A 70 17.921 2.353 3.721 1.00 0.00 C ATOM 1020 C GLN A 70 17.180 1.177 4.350 1.00 0.00 C ATOM 1021 O GLN A 70 17.797 0.213 4.804 1.00 0.00 O ATOM 1022 CB GLN A 70 19.359 2.402 4.241 1.00 0.00 C ATOM 1023 CG GLN A 70 19.455 2.605 5.744 1.00 0.00 C ATOM 1024 CD GLN A 70 20.888 2.694 6.230 1.00 0.00 C ATOM 1025 OE1 GLN A 70 21.616 1.701 6.241 1.00 0.00 O ATOM 1026 NE2 GLN A 70 21.302 3.889 6.636 1.00 0.00 N ATOM 0 H GLN A 70 17.597 4.113 4.813 1.00 0.00 H new ATOM 0 HA GLN A 70 17.938 2.212 2.640 1.00 0.00 H new ATOM 0 HB2 GLN A 70 19.865 1.474 3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 70 19.891 3.210 3.739 1.00 0.00 H new ATOM 0 HG2 GLN A 70 18.925 3.517 6.018 1.00 0.00 H new ATOM 0 HG3 GLN A 70 18.954 1.780 6.251 1.00 0.00 H new ATOM 0 HE21 GLN A 70 20.665 4.685 6.610 1.00 0.00 H new ATOM 0 HE22 GLN A 70 22.257 4.010 6.974 1.00 0.00 H new ATOM 1035 N SER A 71 15.854 1.264 4.374 1.00 0.00 N ATOM 1036 CA SER A 71 15.029 0.209 4.951 1.00 0.00 C ATOM 1037 C SER A 71 15.016 -1.024 4.052 1.00 0.00 C ATOM 1038 O SER A 71 14.698 -0.939 2.867 1.00 0.00 O ATOM 1039 CB SER A 71 13.600 0.711 5.168 1.00 0.00 C ATOM 1040 OG SER A 71 12.964 0.988 3.932 1.00 0.00 O ATOM 0 H SER A 71 15.328 2.054 4.001 1.00 0.00 H new ATOM 0 HA SER A 71 15.459 -0.069 5.913 1.00 0.00 H new ATOM 0 HB2 SER A 71 13.027 -0.038 5.716 1.00 0.00 H new ATOM 0 HB3 SER A 71 13.617 1.611 5.782 1.00 0.00 H new ATOM 0 HG SER A 71 13.430 0.515 3.211 1.00 0.00 H new