USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 467 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 7 SER OG : rot -24:sc= 0.11! USER MOD Single : A 9 SER OG : rot 180:sc= -0.543 USER MOD Single : A 12 GLN : amide:sc= -0.308 X(o=-0.31,f=-0.48) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -4.74! C(o=-4.7!,f=-12!) USER MOD Single : A 24 GLN : amide:sc= -2.69 K(o=-2.7,f=-4.2!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.803 K(o=-0.8,f=-2.8) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.151 USER MOD Single : A 41 THR OG1 : rot 66:sc= 2.07 USER MOD Single : A 42 LYS NZ :NH3+ 139:sc= -0.202 (180deg=-2.09!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -3.4! K(o=-3.4!,f=-1.7) USER MOD Single : A 49 GLN : amide:sc= -3.49 X(o=-3.5,f=-3.1) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 54 HIS : no HD1:sc= -0.0991 X(o=-0.099,f=-0.036) USER MOD Single : A 56 HIS : no HD1:sc= -3.01 K(o=-3,f=-4.4!) USER MOD Single : A 57 GLN : amide:sc= -1.2! X(o=-1.2!,f=-0.73) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 59 MET CE :methyl -176:sc= -0.185 (180deg=-0.282) USER MOD Single : A 65 LYS NZ :NH3+ 162:sc= -0.0681 (180deg=-0.572) USER MOD ----------------------------------------------------------------- ATOM 90 N SER A 7 -6.586 -2.942 -6.650 1.00 0.00 N ATOM 91 CA SER A 7 -5.126 -2.861 -6.827 1.00 0.00 C ATOM 92 C SER A 7 -4.681 -1.432 -7.144 1.00 0.00 C ATOM 93 O SER A 7 -3.493 -1.107 -7.044 1.00 0.00 O ATOM 94 CB SER A 7 -4.689 -3.803 -7.964 1.00 0.00 C ATOM 95 OG SER A 7 -3.288 -3.674 -8.172 1.00 0.00 O ATOM 0 HA SER A 7 -4.654 -3.164 -5.892 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.937 -4.834 -7.712 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.228 -3.560 -8.880 1.00 0.00 H new ATOM 0 HG SER A 7 -2.990 -2.795 -7.857 1.00 0.00 H new ATOM 101 N GLU A 8 -5.646 -0.576 -7.500 1.00 0.00 N ATOM 102 CA GLU A 8 -5.370 0.833 -7.807 1.00 0.00 C ATOM 103 C GLU A 8 -4.937 1.587 -6.528 1.00 0.00 C ATOM 104 O GLU A 8 -4.063 2.453 -6.582 1.00 0.00 O ATOM 105 CB GLU A 8 -6.652 1.476 -8.408 1.00 0.00 C ATOM 106 CG GLU A 8 -7.008 0.821 -9.776 1.00 0.00 C ATOM 107 CD GLU A 8 -8.300 1.427 -10.352 1.00 0.00 C ATOM 108 OE1 GLU A 8 -9.228 1.634 -9.586 1.00 0.00 O ATOM 109 OE2 GLU A 8 -8.341 1.675 -11.548 1.00 0.00 O ATOM 0 H GLU A 8 -6.629 -0.836 -7.583 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.556 0.898 -8.529 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.484 1.356 -7.714 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.500 2.547 -8.541 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.188 0.967 -10.479 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.131 -0.255 -9.648 1.00 0.00 H new ATOM 116 N SER A 9 -5.569 1.258 -5.384 1.00 0.00 N ATOM 117 CA SER A 9 -5.258 1.918 -4.093 1.00 0.00 C ATOM 118 C SER A 9 -3.800 1.645 -3.656 1.00 0.00 C ATOM 119 O SER A 9 -3.056 2.577 -3.338 1.00 0.00 O ATOM 120 CB SER A 9 -6.235 1.413 -3.009 1.00 0.00 C ATOM 121 OG SER A 9 -6.066 0.008 -2.851 1.00 0.00 O ATOM 0 H SER A 9 -6.295 0.544 -5.324 1.00 0.00 H new ATOM 0 HA SER A 9 -5.372 2.994 -4.222 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.046 1.923 -2.065 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.263 1.639 -3.294 1.00 0.00 H new ATOM 0 HG SER A 9 -6.682 -0.320 -2.163 1.00 0.00 H new ATOM 127 N LEU A 10 -3.401 0.357 -3.643 1.00 0.00 N ATOM 128 CA LEU A 10 -2.031 -0.055 -3.253 1.00 0.00 C ATOM 129 C LEU A 10 -1.010 0.554 -4.234 1.00 0.00 C ATOM 130 O LEU A 10 0.051 1.020 -3.814 1.00 0.00 O ATOM 131 CB LEU A 10 -1.926 -1.622 -3.258 1.00 0.00 C ATOM 132 CG LEU A 10 -2.528 -2.270 -1.958 1.00 0.00 C ATOM 133 CD1 LEU A 10 -4.014 -1.884 -1.793 1.00 0.00 C ATOM 134 CD2 LEU A 10 -2.399 -3.817 -2.024 1.00 0.00 C ATOM 0 H LEU A 10 -4.009 -0.421 -3.899 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.814 0.307 -2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.447 -2.015 -4.131 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.880 -1.913 -3.354 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.970 -1.895 -1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.411 -2.343 -0.887 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.102 -0.800 -1.719 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.579 -2.236 -2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.819 -4.256 -1.119 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.940 -4.190 -2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.347 -4.091 -2.106 1.00 0.00 H new ATOM 146 N ARG A 11 -1.338 0.544 -5.547 1.00 0.00 N ATOM 147 CA ARG A 11 -0.437 1.104 -6.574 1.00 0.00 C ATOM 148 C ARG A 11 -0.190 2.593 -6.288 1.00 0.00 C ATOM 149 O ARG A 11 0.941 3.042 -6.216 1.00 0.00 O ATOM 150 CB ARG A 11 -1.062 0.939 -7.991 1.00 0.00 C ATOM 151 CG ARG A 11 -0.074 1.429 -9.098 1.00 0.00 C ATOM 152 CD ARG A 11 -0.692 1.232 -10.496 1.00 0.00 C ATOM 153 NE ARG A 11 -0.925 -0.198 -10.725 1.00 0.00 N ATOM 154 CZ ARG A 11 -1.453 -0.669 -11.862 1.00 0.00 C ATOM 155 NH1 ARG A 11 -1.781 0.150 -12.832 1.00 0.00 N ATOM 156 NH2 ARG A 11 -1.641 -1.951 -11.999 1.00 0.00 N ATOM 0 H ARG A 11 -2.208 0.159 -5.914 1.00 0.00 H new ATOM 0 HA ARG A 11 0.510 0.565 -6.543 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.315 -0.107 -8.161 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.991 1.506 -8.051 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.162 2.482 -8.943 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.864 0.878 -9.027 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.630 1.782 -10.573 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.025 1.631 -11.261 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.675 -0.859 -9.990 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.634 1.154 -12.724 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.183 -0.216 -13.695 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.387 -2.587 -11.244 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.043 -2.318 -12.862 1.00 0.00 H new ATOM 170 N GLN A 12 -1.280 3.342 -6.128 1.00 0.00 N ATOM 171 CA GLN A 12 -1.208 4.782 -5.848 1.00 0.00 C ATOM 172 C GLN A 12 -0.354 5.515 -6.920 1.00 0.00 C ATOM 173 O GLN A 12 -0.896 6.080 -7.866 1.00 0.00 O ATOM 174 CB GLN A 12 -0.644 4.996 -4.413 1.00 0.00 C ATOM 175 CG GLN A 12 -0.843 6.467 -3.923 1.00 0.00 C ATOM 176 CD GLN A 12 -2.322 6.749 -3.580 1.00 0.00 C ATOM 177 OE1 GLN A 12 -2.930 5.995 -2.822 1.00 0.00 O ATOM 178 NE2 GLN A 12 -2.930 7.796 -4.081 1.00 0.00 N ATOM 0 H GLN A 12 -2.230 2.976 -6.187 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.208 5.213 -5.896 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.139 4.313 -3.723 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.418 4.749 -4.399 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.223 6.647 -3.045 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.509 7.159 -4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.430 8.424 -4.710 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.904 7.983 -3.842 1.00 0.00 H new ATOM 187 N GLY A 13 0.982 5.472 -6.764 1.00 0.00 N ATOM 188 CA GLY A 13 1.914 6.101 -7.717 1.00 0.00 C ATOM 189 C GLY A 13 1.789 7.619 -7.683 1.00 0.00 C ATOM 190 O GLY A 13 2.247 8.323 -8.588 1.00 0.00 O ATOM 0 H GLY A 13 1.442 5.005 -5.982 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.937 5.811 -7.476 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.709 5.738 -8.724 1.00 0.00 H new ATOM 194 N GLY A 14 1.162 8.107 -6.613 1.00 0.00 N ATOM 195 CA GLY A 14 0.939 9.545 -6.384 1.00 0.00 C ATOM 196 C GLY A 14 2.151 10.189 -5.705 1.00 0.00 C ATOM 197 O GLY A 14 2.214 11.411 -5.562 1.00 0.00 O ATOM 0 H GLY A 14 0.789 7.515 -5.871 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.744 10.042 -7.334 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.054 9.685 -5.764 1.00 0.00 H new ATOM 201 N GLY A 15 3.111 9.353 -5.278 1.00 0.00 N ATOM 202 CA GLY A 15 4.339 9.825 -4.603 1.00 0.00 C ATOM 203 C GLY A 15 4.088 10.083 -3.120 1.00 0.00 C ATOM 204 O GLY A 15 4.602 9.367 -2.253 1.00 0.00 O ATOM 0 H GLY A 15 3.063 8.340 -5.388 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.129 9.082 -4.717 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.691 10.740 -5.080 1.00 0.00 H new ATOM 208 N LYS A 16 3.274 11.108 -2.841 1.00 0.00 N ATOM 209 CA LYS A 16 2.917 11.472 -1.464 1.00 0.00 C ATOM 210 C LYS A 16 1.954 10.422 -0.912 1.00 0.00 C ATOM 211 O LYS A 16 0.796 10.364 -1.339 1.00 0.00 O ATOM 212 CB LYS A 16 2.215 12.863 -1.443 1.00 0.00 C ATOM 213 CG LYS A 16 3.187 13.970 -1.935 1.00 0.00 C ATOM 214 CD LYS A 16 2.495 15.372 -1.971 1.00 0.00 C ATOM 215 CE LYS A 16 2.075 15.871 -0.563 1.00 0.00 C ATOM 216 NZ LYS A 16 1.736 17.328 -0.656 1.00 0.00 N ATOM 0 H LYS A 16 2.849 11.702 -3.553 1.00 0.00 H new ATOM 0 HA LYS A 16 3.821 11.518 -0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.329 12.840 -2.078 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.876 13.091 -0.432 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.056 14.010 -1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.551 13.718 -2.931 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.174 16.096 -2.420 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.614 15.321 -2.611 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.217 15.305 -0.201 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.884 15.715 0.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.452 17.679 0.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.568 17.858 -0.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.953 17.460 -1.327 1.00 0.00 H new ATOM 230 N LEU A 17 2.429 9.586 0.023 1.00 0.00 N ATOM 231 CA LEU A 17 1.592 8.542 0.614 1.00 0.00 C ATOM 232 C LEU A 17 2.058 8.313 2.055 1.00 0.00 C ATOM 233 O LEU A 17 3.244 8.131 2.300 1.00 0.00 O ATOM 234 CB LEU A 17 1.705 7.238 -0.242 1.00 0.00 C ATOM 235 CG LEU A 17 0.620 6.180 0.162 1.00 0.00 C ATOM 236 CD1 LEU A 17 -0.839 6.653 -0.207 1.00 0.00 C ATOM 237 CD2 LEU A 17 0.959 4.792 -0.467 1.00 0.00 C ATOM 0 H LEU A 17 3.383 9.615 0.382 1.00 0.00 H new ATOM 0 HA LEU A 17 0.544 8.840 0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.596 7.486 -1.298 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.698 6.806 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 17 0.639 6.077 1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.556 5.888 0.092 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.063 7.583 0.315 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.908 6.815 -1.283 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.198 4.066 -0.179 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.983 4.881 -1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.933 4.458 -0.109 1.00 0.00 H new ATOM 249 N ASN A 18 1.102 8.309 2.990 1.00 0.00 N ATOM 250 CA ASN A 18 1.364 8.090 4.415 1.00 0.00 C ATOM 251 C ASN A 18 0.107 7.485 5.031 1.00 0.00 C ATOM 252 O ASN A 18 -0.967 7.533 4.435 1.00 0.00 O ATOM 253 CB ASN A 18 1.730 9.449 5.148 1.00 0.00 C ATOM 254 CG ASN A 18 0.473 10.226 5.625 1.00 0.00 C ATOM 255 OD1 ASN A 18 -0.594 10.059 5.070 1.00 0.00 O ATOM 256 ND2 ASN A 18 0.521 11.019 6.659 1.00 0.00 N ATOM 0 H ASN A 18 0.116 8.459 2.776 1.00 0.00 H new ATOM 0 HA ASN A 18 2.215 7.419 4.532 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.368 9.235 6.006 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.307 10.079 4.471 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.326 11.483 6.985 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.406 11.175 7.142 1.00 0.00 H new ATOM 263 N PHE A 19 0.285 6.914 6.201 1.00 0.00 N ATOM 264 CA PHE A 19 -0.778 6.241 6.967 1.00 0.00 C ATOM 265 C PHE A 19 -2.163 6.881 6.749 1.00 0.00 C ATOM 266 O PHE A 19 -3.111 6.181 6.579 1.00 0.00 O ATOM 267 CB PHE A 19 -0.411 6.285 8.476 1.00 0.00 C ATOM 268 CG PHE A 19 -0.124 7.743 8.871 1.00 0.00 C ATOM 269 CD1 PHE A 19 1.150 8.287 8.615 1.00 0.00 C ATOM 270 CD2 PHE A 19 -1.117 8.554 9.462 1.00 0.00 C ATOM 271 CE1 PHE A 19 1.432 9.612 8.940 1.00 0.00 C ATOM 272 CE2 PHE A 19 -0.828 9.887 9.788 1.00 0.00 C ATOM 273 CZ PHE A 19 0.446 10.415 9.524 1.00 0.00 C ATOM 0 H PHE A 19 1.190 6.896 6.671 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.846 5.212 6.613 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.229 5.885 9.076 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.462 5.662 8.671 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.914 7.672 8.163 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.098 8.149 9.663 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.412 10.020 8.741 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.586 10.508 10.242 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.665 11.443 9.772 1.00 0.00 H new ATOM 283 N ASP A 20 -2.255 8.208 6.770 1.00 0.00 N ATOM 284 CA ASP A 20 -3.552 8.899 6.601 1.00 0.00 C ATOM 285 C ASP A 20 -4.050 8.823 5.150 1.00 0.00 C ATOM 286 O ASP A 20 -5.221 8.612 4.897 1.00 0.00 O ATOM 287 CB ASP A 20 -3.348 10.371 7.042 1.00 0.00 C ATOM 288 CG ASP A 20 -4.643 11.185 6.945 1.00 0.00 C ATOM 289 OD1 ASP A 20 -5.387 11.193 7.909 1.00 0.00 O ATOM 290 OD2 ASP A 20 -4.860 11.791 5.907 1.00 0.00 O ATOM 0 H ASP A 20 -1.459 8.832 6.901 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.316 8.416 7.210 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.981 10.394 8.068 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.582 10.833 6.419 1.00 0.00 H new ATOM 295 N GLU A 21 -3.147 9.077 4.210 1.00 0.00 N ATOM 296 CA GLU A 21 -3.510 9.122 2.779 1.00 0.00 C ATOM 297 C GLU A 21 -4.018 7.768 2.268 1.00 0.00 C ATOM 298 O GLU A 21 -5.057 7.691 1.607 1.00 0.00 O ATOM 299 CB GLU A 21 -2.290 9.571 1.922 1.00 0.00 C ATOM 300 CG GLU A 21 -1.828 11.000 2.294 1.00 0.00 C ATOM 301 CD GLU A 21 -0.639 11.422 1.419 1.00 0.00 C ATOM 302 OE1 GLU A 21 -0.878 11.967 0.354 1.00 0.00 O ATOM 303 OE2 GLU A 21 0.486 11.175 1.821 1.00 0.00 O ATOM 0 H GLU A 21 -2.161 9.255 4.401 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.319 9.846 2.680 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.466 8.872 2.067 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.555 9.537 0.865 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.652 11.701 2.162 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.544 11.035 3.346 1.00 0.00 H new ATOM 310 N LEU A 22 -3.280 6.707 2.605 1.00 0.00 N ATOM 311 CA LEU A 22 -3.647 5.336 2.196 1.00 0.00 C ATOM 312 C LEU A 22 -4.803 4.749 3.036 1.00 0.00 C ATOM 313 O LEU A 22 -5.704 4.127 2.502 1.00 0.00 O ATOM 314 CB LEU A 22 -2.397 4.400 2.294 1.00 0.00 C ATOM 315 CG LEU A 22 -1.757 4.422 3.749 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.160 3.148 4.519 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.197 4.502 3.674 1.00 0.00 C ATOM 0 H LEU A 22 -2.425 6.764 3.159 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.996 5.394 1.165 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.685 3.380 2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.651 4.712 1.564 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.130 5.305 4.268 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.718 3.170 5.515 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.246 3.103 4.605 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.802 2.270 3.982 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.216 4.516 4.683 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.186 3.634 3.137 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.096 5.412 3.150 1.00 0.00 H new ATOM 329 N ARG A 23 -4.709 4.892 4.369 1.00 0.00 N ATOM 330 CA ARG A 23 -5.698 4.273 5.291 1.00 0.00 C ATOM 331 C ARG A 23 -7.100 4.830 5.072 1.00 0.00 C ATOM 332 O ARG A 23 -8.063 4.076 4.901 1.00 0.00 O ATOM 333 CB ARG A 23 -5.241 4.473 6.765 1.00 0.00 C ATOM 334 CG ARG A 23 -6.093 3.657 7.813 1.00 0.00 C ATOM 335 CD ARG A 23 -6.439 4.520 9.043 1.00 0.00 C ATOM 336 NE ARG A 23 -7.139 3.696 10.032 1.00 0.00 N ATOM 337 CZ ARG A 23 -7.538 4.174 11.216 1.00 0.00 C ATOM 338 NH1 ARG A 23 -7.295 5.418 11.545 1.00 0.00 N ATOM 339 NH2 ARG A 23 -8.167 3.386 12.042 1.00 0.00 N ATOM 0 H ARG A 23 -3.972 5.422 4.835 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.744 3.205 5.076 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.195 4.180 6.854 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.297 5.533 7.012 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.011 3.304 7.343 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.537 2.774 8.129 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.530 4.936 9.477 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.064 5.362 8.746 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.330 2.719 9.809 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.799 6.029 10.897 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.602 5.776 12.449 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.350 2.417 11.783 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.476 3.739 12.948 1.00 0.00 H new ATOM 353 N GLN A 24 -7.211 6.153 5.111 1.00 0.00 N ATOM 354 CA GLN A 24 -8.498 6.832 4.942 1.00 0.00 C ATOM 355 C GLN A 24 -9.149 6.489 3.621 1.00 0.00 C ATOM 356 O GLN A 24 -10.372 6.367 3.543 1.00 0.00 O ATOM 357 CB GLN A 24 -8.304 8.355 5.020 1.00 0.00 C ATOM 358 CG GLN A 24 -7.788 8.737 6.422 1.00 0.00 C ATOM 359 CD GLN A 24 -7.648 10.254 6.516 1.00 0.00 C ATOM 360 OE1 GLN A 24 -7.193 10.896 5.568 1.00 0.00 O ATOM 361 NE2 GLN A 24 -8.047 10.862 7.585 1.00 0.00 N ATOM 0 H GLN A 24 -6.423 6.783 5.259 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.150 6.491 5.746 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.595 8.681 4.259 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.247 8.863 4.817 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.477 8.377 7.186 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.826 8.260 6.610 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.423 10.325 8.367 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.986 11.878 7.647 1.00 0.00 H new ATOM 370 N ASP A 25 -8.335 6.293 2.591 1.00 0.00 N ATOM 371 CA ASP A 25 -8.827 5.897 1.278 1.00 0.00 C ATOM 372 C ASP A 25 -9.315 4.443 1.307 1.00 0.00 C ATOM 373 O ASP A 25 -10.391 4.119 0.806 1.00 0.00 O ATOM 374 CB ASP A 25 -7.673 6.035 0.248 1.00 0.00 C ATOM 375 CG ASP A 25 -8.153 5.724 -1.180 1.00 0.00 C ATOM 376 OD1 ASP A 25 -9.053 6.409 -1.640 1.00 0.00 O ATOM 377 OD2 ASP A 25 -7.617 4.808 -1.786 1.00 0.00 O ATOM 0 H ASP A 25 -7.322 6.403 2.642 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.661 6.539 0.997 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.270 7.047 0.285 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.862 5.358 0.516 1.00 0.00 H new ATOM 382 N LEU A 26 -8.450 3.572 1.893 1.00 0.00 N ATOM 383 CA LEU A 26 -8.715 2.101 1.946 1.00 0.00 C ATOM 384 C LEU A 26 -9.979 1.781 2.736 1.00 0.00 C ATOM 385 O LEU A 26 -10.675 0.802 2.430 1.00 0.00 O ATOM 386 CB LEU A 26 -7.512 1.305 2.534 1.00 0.00 C ATOM 387 CG LEU A 26 -6.245 1.326 1.588 1.00 0.00 C ATOM 388 CD1 LEU A 26 -4.954 1.034 2.410 1.00 0.00 C ATOM 389 CD2 LEU A 26 -6.368 0.259 0.465 1.00 0.00 C ATOM 0 H LEU A 26 -7.573 3.854 2.331 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.860 1.786 0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.243 1.724 3.504 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.815 0.272 2.706 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.187 2.317 1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.089 1.051 1.747 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.835 1.794 3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.034 0.052 2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.483 0.296 -0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.453 -0.732 0.912 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.255 0.463 -0.135 1.00 0.00 H new ATOM 401 N LYS A 27 -10.285 2.603 3.738 1.00 0.00 N ATOM 402 CA LYS A 27 -11.490 2.396 4.544 1.00 0.00 C ATOM 403 C LYS A 27 -12.734 2.347 3.616 1.00 0.00 C ATOM 404 O LYS A 27 -13.592 1.474 3.741 1.00 0.00 O ATOM 405 CB LYS A 27 -11.583 3.579 5.538 1.00 0.00 C ATOM 406 CG LYS A 27 -12.595 3.281 6.674 1.00 0.00 C ATOM 407 CD LYS A 27 -12.842 4.548 7.550 1.00 0.00 C ATOM 408 CE LYS A 27 -11.530 5.126 8.152 1.00 0.00 C ATOM 409 NZ LYS A 27 -11.896 6.042 9.274 1.00 0.00 N ATOM 0 H LYS A 27 -9.724 3.410 4.010 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.449 1.453 5.090 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.600 3.776 5.966 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.885 4.481 5.006 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.538 2.941 6.246 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.218 2.471 7.298 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.328 5.314 6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -13.529 4.297 8.359 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.890 4.321 8.512 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.967 5.664 7.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.032 6.441 9.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.493 6.813 8.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.418 5.511 10.000 1.00 0.00 H new ATOM 423 N GLY A 28 -12.778 3.285 2.660 1.00 0.00 N ATOM 424 CA GLY A 28 -13.873 3.368 1.685 1.00 0.00 C ATOM 425 C GLY A 28 -13.959 2.106 0.811 1.00 0.00 C ATOM 426 O GLY A 28 -15.050 1.687 0.423 1.00 0.00 O ATOM 0 H GLY A 28 -12.062 4.002 2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.817 3.511 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.727 4.241 1.049 1.00 0.00 H new ATOM 430 N LYS A 29 -12.795 1.527 0.484 1.00 0.00 N ATOM 431 CA LYS A 29 -12.706 0.324 -0.367 1.00 0.00 C ATOM 432 C LYS A 29 -13.236 -0.920 0.376 1.00 0.00 C ATOM 433 O LYS A 29 -13.287 -2.020 -0.179 1.00 0.00 O ATOM 434 CB LYS A 29 -11.214 0.109 -0.773 1.00 0.00 C ATOM 435 CG LYS A 29 -10.563 1.379 -1.417 1.00 0.00 C ATOM 436 CD LYS A 29 -11.213 1.708 -2.788 1.00 0.00 C ATOM 437 CE LYS A 29 -10.563 2.940 -3.444 1.00 0.00 C ATOM 438 NZ LYS A 29 -11.239 3.164 -4.758 1.00 0.00 N ATOM 0 H LYS A 29 -11.890 1.875 0.799 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.321 0.468 -1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.641 -0.178 0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.151 -0.721 -1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.676 2.229 -0.745 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.493 1.216 -1.548 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.117 0.849 -3.452 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.279 1.888 -2.652 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.671 3.816 -2.804 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.494 2.779 -3.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.820 3.993 -5.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.114 2.325 -5.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.254 3.330 -4.602 1.00 0.00 H new ATOM 452 N GLY A 30 -13.663 -0.711 1.614 1.00 0.00 N ATOM 453 CA GLY A 30 -14.237 -1.781 2.449 1.00 0.00 C ATOM 454 C GLY A 30 -13.176 -2.768 2.907 1.00 0.00 C ATOM 455 O GLY A 30 -13.506 -3.888 3.314 1.00 0.00 O ATOM 0 H GLY A 30 -13.626 0.198 2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -14.725 -1.341 3.319 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -15.006 -2.309 1.885 1.00 0.00 H new ATOM 459 N HIS A 31 -11.892 -2.364 2.870 1.00 0.00 N ATOM 460 CA HIS A 31 -10.787 -3.234 3.316 1.00 0.00 C ATOM 461 C HIS A 31 -10.890 -3.469 4.819 1.00 0.00 C ATOM 462 O HIS A 31 -11.624 -2.767 5.519 1.00 0.00 O ATOM 463 CB HIS A 31 -9.423 -2.603 2.931 1.00 0.00 C ATOM 464 CG HIS A 31 -9.203 -2.734 1.447 1.00 0.00 C ATOM 465 ND1 HIS A 31 -10.256 -2.693 0.561 1.00 0.00 N ATOM 466 CD2 HIS A 31 -8.081 -2.988 0.692 1.00 0.00 C ATOM 467 CE1 HIS A 31 -9.767 -2.919 -0.660 1.00 0.00 C ATOM 468 NE2 HIS A 31 -8.443 -3.102 -0.646 1.00 0.00 N ATOM 0 H HIS A 31 -11.595 -1.446 2.538 1.00 0.00 H new ATOM 0 HA HIS A 31 -10.859 -4.200 2.817 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.403 -1.552 3.220 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -8.617 -3.098 3.473 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.077 -3.084 1.078 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.371 -2.950 -1.555 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.832 -3.285 -1.442 1.00 0.00 H new ATOM 476 N THR A 32 -10.185 -4.508 5.293 1.00 0.00 N ATOM 477 CA THR A 32 -10.231 -4.905 6.711 1.00 0.00 C ATOM 478 C THR A 32 -9.063 -4.292 7.444 1.00 0.00 C ATOM 479 O THR A 32 -8.080 -3.916 6.828 1.00 0.00 O ATOM 480 CB THR A 32 -10.196 -6.442 6.817 1.00 0.00 C ATOM 481 OG1 THR A 32 -8.950 -6.899 6.343 1.00 0.00 O ATOM 482 CG2 THR A 32 -11.321 -7.067 5.960 1.00 0.00 C ATOM 0 H THR A 32 -9.576 -5.089 4.716 1.00 0.00 H new ATOM 0 HA THR A 32 -11.154 -4.546 7.166 1.00 0.00 H new ATOM 0 HB THR A 32 -10.341 -6.734 7.857 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.914 -7.876 6.407 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.283 -8.153 6.045 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.288 -6.709 6.312 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.186 -6.780 4.917 1.00 0.00 H new ATOM 490 N ASP A 33 -9.162 -4.205 8.772 1.00 0.00 N ATOM 491 CA ASP A 33 -8.087 -3.623 9.582 1.00 0.00 C ATOM 492 C ASP A 33 -6.791 -4.413 9.394 1.00 0.00 C ATOM 493 O ASP A 33 -5.718 -3.819 9.294 1.00 0.00 O ATOM 494 CB ASP A 33 -8.513 -3.607 11.067 1.00 0.00 C ATOM 495 CG ASP A 33 -7.444 -2.944 11.950 1.00 0.00 C ATOM 496 OD1 ASP A 33 -7.039 -1.841 11.623 1.00 0.00 O ATOM 497 OD2 ASP A 33 -7.046 -3.550 12.936 1.00 0.00 O ATOM 0 H ASP A 33 -9.968 -4.527 9.307 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.904 -2.599 9.258 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.456 -3.071 11.171 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.687 -4.627 11.408 1.00 0.00 H new ATOM 502 N ALA A 34 -6.902 -5.757 9.336 1.00 0.00 N ATOM 503 CA ALA A 34 -5.713 -6.605 9.158 1.00 0.00 C ATOM 504 C ALA A 34 -4.998 -6.237 7.847 1.00 0.00 C ATOM 505 O ALA A 34 -3.772 -6.138 7.822 1.00 0.00 O ATOM 506 CB ALA A 34 -6.135 -8.091 9.140 1.00 0.00 C ATOM 0 H ALA A 34 -7.783 -6.266 9.408 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.025 -6.442 9.987 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.253 -8.718 9.008 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.621 -8.343 10.082 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.829 -8.262 8.317 1.00 0.00 H new ATOM 512 N GLU A 35 -5.741 -6.107 6.733 1.00 0.00 N ATOM 513 CA GLU A 35 -5.116 -5.803 5.435 1.00 0.00 C ATOM 514 C GLU A 35 -4.544 -4.378 5.433 1.00 0.00 C ATOM 515 O GLU A 35 -3.430 -4.154 4.973 1.00 0.00 O ATOM 516 CB GLU A 35 -6.190 -5.934 4.312 1.00 0.00 C ATOM 517 CG GLU A 35 -6.660 -7.409 4.165 1.00 0.00 C ATOM 518 CD GLU A 35 -7.762 -7.521 3.102 1.00 0.00 C ATOM 519 OE1 GLU A 35 -8.642 -6.674 3.104 1.00 0.00 O ATOM 520 OE2 GLU A 35 -7.708 -8.443 2.305 1.00 0.00 O ATOM 0 H GLU A 35 -6.756 -6.206 6.705 1.00 0.00 H new ATOM 0 HA GLU A 35 -4.301 -6.505 5.259 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.044 -5.297 4.543 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -5.778 -5.583 3.366 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.815 -8.040 3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.032 -7.775 5.122 1.00 0.00 H new ATOM 527 N ILE A 36 -5.352 -3.421 5.929 1.00 0.00 N ATOM 528 CA ILE A 36 -4.954 -2.003 5.932 1.00 0.00 C ATOM 529 C ILE A 36 -3.656 -1.802 6.747 1.00 0.00 C ATOM 530 O ILE A 36 -2.712 -1.149 6.278 1.00 0.00 O ATOM 531 CB ILE A 36 -6.113 -1.137 6.550 1.00 0.00 C ATOM 532 CG1 ILE A 36 -7.377 -1.213 5.624 1.00 0.00 C ATOM 533 CG2 ILE A 36 -5.683 0.364 6.724 1.00 0.00 C ATOM 534 CD1 ILE A 36 -8.646 -0.702 6.330 1.00 0.00 C ATOM 0 H ILE A 36 -6.273 -3.602 6.328 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.767 -1.687 4.906 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.344 -1.540 7.536 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.202 -0.624 4.724 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.531 -2.244 5.305 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.509 0.932 7.153 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.820 0.421 7.387 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.422 0.783 5.752 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.495 -0.774 5.650 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.838 -1.307 7.216 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.505 0.338 6.625 1.00 0.00 H new ATOM 546 N GLU A 37 -3.642 -2.338 7.987 1.00 0.00 N ATOM 547 CA GLU A 37 -2.503 -2.180 8.898 1.00 0.00 C ATOM 548 C GLU A 37 -1.239 -2.830 8.341 1.00 0.00 C ATOM 549 O GLU A 37 -0.134 -2.287 8.426 1.00 0.00 O ATOM 550 CB GLU A 37 -2.828 -2.749 10.312 1.00 0.00 C ATOM 551 CG GLU A 37 -2.838 -4.304 10.371 1.00 0.00 C ATOM 552 CD GLU A 37 -3.429 -4.816 11.702 1.00 0.00 C ATOM 553 OE1 GLU A 37 -4.489 -4.341 12.084 1.00 0.00 O ATOM 554 OE2 GLU A 37 -2.819 -5.683 12.310 1.00 0.00 O ATOM 0 H GLU A 37 -4.412 -2.884 8.374 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.316 -1.110 8.992 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.094 -2.372 11.024 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.801 -2.375 10.630 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.421 -4.697 9.538 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.822 -4.680 10.254 1.00 0.00 H new ATOM 561 N ALA A 38 -1.413 -4.019 7.782 1.00 0.00 N ATOM 562 CA ALA A 38 -0.310 -4.776 7.215 1.00 0.00 C ATOM 563 C ALA A 38 0.285 -4.061 5.973 1.00 0.00 C ATOM 564 O ALA A 38 1.499 -4.043 5.785 1.00 0.00 O ATOM 565 CB ALA A 38 -0.874 -6.159 6.802 1.00 0.00 C ATOM 0 H ALA A 38 -2.319 -4.483 7.710 1.00 0.00 H new ATOM 0 HA ALA A 38 0.491 -4.873 7.948 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.076 -6.763 6.370 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.277 -6.665 7.680 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.666 -6.024 6.066 1.00 0.00 H new ATOM 571 N ILE A 39 -0.601 -3.570 5.075 1.00 0.00 N ATOM 572 CA ILE A 39 -0.140 -2.986 3.761 1.00 0.00 C ATOM 573 C ILE A 39 0.760 -1.772 3.973 1.00 0.00 C ATOM 574 O ILE A 39 1.821 -1.659 3.346 1.00 0.00 O ATOM 575 CB ILE A 39 -1.450 -2.540 2.889 1.00 0.00 C ATOM 576 CG1 ILE A 39 -1.801 -3.607 1.772 1.00 0.00 C ATOM 577 CG2 ILE A 39 -1.335 -1.117 2.199 1.00 0.00 C ATOM 578 CD1 ILE A 39 -2.317 -4.928 2.386 1.00 0.00 C ATOM 0 H ILE A 39 -1.611 -3.558 5.214 1.00 0.00 H new ATOM 0 HA ILE A 39 0.435 -3.745 3.231 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.246 -2.480 3.631 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.557 -3.197 1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -0.915 -3.807 1.169 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.249 -0.907 1.644 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.191 -0.353 2.963 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.486 -1.112 1.516 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.547 -5.634 1.588 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.551 -5.351 3.036 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.218 -4.732 2.968 1.00 0.00 H new ATOM 590 N PHE A 40 0.334 -0.869 4.845 1.00 0.00 N ATOM 591 CA PHE A 40 1.100 0.353 5.136 1.00 0.00 C ATOM 592 C PHE A 40 2.394 0.032 5.857 1.00 0.00 C ATOM 593 O PHE A 40 3.424 0.649 5.631 1.00 0.00 O ATOM 594 CB PHE A 40 0.214 1.372 5.920 1.00 0.00 C ATOM 595 CG PHE A 40 0.497 1.350 7.431 1.00 0.00 C ATOM 596 CD1 PHE A 40 1.498 2.155 7.993 1.00 0.00 C ATOM 597 CD2 PHE A 40 -0.212 0.471 8.242 1.00 0.00 C ATOM 598 CE1 PHE A 40 1.779 2.057 9.359 1.00 0.00 C ATOM 599 CE2 PHE A 40 0.057 0.378 9.608 1.00 0.00 C ATOM 600 CZ PHE A 40 1.064 1.169 10.168 1.00 0.00 C ATOM 0 H PHE A 40 -0.538 -0.952 5.368 1.00 0.00 H new ATOM 0 HA PHE A 40 1.383 0.823 4.194 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.391 2.376 5.534 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.838 1.144 5.746 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.049 2.847 7.374 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.982 -0.149 7.808 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.554 2.672 9.792 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.509 -0.301 10.228 1.00 0.00 H new ATOM 0 HZ PHE A 40 1.289 1.094 11.222 1.00 0.00 H new ATOM 610 N THR A 41 2.277 -0.900 6.801 1.00 0.00 N ATOM 611 CA THR A 41 3.380 -1.276 7.669 1.00 0.00 C ATOM 612 C THR A 41 4.567 -1.794 6.863 1.00 0.00 C ATOM 613 O THR A 41 5.718 -1.416 7.119 1.00 0.00 O ATOM 614 CB THR A 41 2.833 -2.337 8.659 1.00 0.00 C ATOM 615 OG1 THR A 41 1.983 -1.685 9.591 1.00 0.00 O ATOM 616 CG2 THR A 41 3.948 -3.046 9.445 1.00 0.00 C ATOM 0 H THR A 41 1.414 -1.413 6.982 1.00 0.00 H new ATOM 0 HA THR A 41 3.756 -0.413 8.219 1.00 0.00 H new ATOM 0 HB THR A 41 2.304 -3.090 8.075 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.195 -1.334 9.125 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.507 -3.778 10.122 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.618 -3.552 8.750 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.511 -2.311 10.021 1.00 0.00 H new ATOM 624 N LYS A 42 4.281 -2.665 5.904 1.00 0.00 N ATOM 625 CA LYS A 42 5.333 -3.244 5.080 1.00 0.00 C ATOM 626 C LYS A 42 5.957 -2.187 4.160 1.00 0.00 C ATOM 627 O LYS A 42 7.185 -2.090 4.078 1.00 0.00 O ATOM 628 CB LYS A 42 4.672 -4.373 4.239 1.00 0.00 C ATOM 629 CG LYS A 42 4.303 -5.588 5.142 1.00 0.00 C ATOM 630 CD LYS A 42 3.614 -6.701 4.304 1.00 0.00 C ATOM 631 CE LYS A 42 3.308 -7.926 5.196 1.00 0.00 C ATOM 632 NZ LYS A 42 2.420 -7.508 6.317 1.00 0.00 N ATOM 0 H LYS A 42 3.338 -2.984 5.679 1.00 0.00 H new ATOM 0 HA LYS A 42 6.137 -3.635 5.704 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.776 -3.992 3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.354 -4.693 3.451 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.202 -5.984 5.614 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.639 -5.264 5.943 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.691 -6.320 3.868 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.259 -6.996 3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.827 -8.708 4.608 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.234 -8.346 5.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 1.696 -8.237 6.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.986 -7.387 7.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.958 -6.608 6.077 1.00 0.00 H new ATOM 646 N TYR A 43 5.121 -1.420 3.432 1.00 0.00 N ATOM 647 CA TYR A 43 5.665 -0.427 2.482 1.00 0.00 C ATOM 648 C TYR A 43 6.223 0.799 3.201 1.00 0.00 C ATOM 649 O TYR A 43 7.228 1.363 2.772 1.00 0.00 O ATOM 650 CB TYR A 43 4.528 -0.030 1.494 1.00 0.00 C ATOM 651 CG TYR A 43 3.826 -1.286 0.875 1.00 0.00 C ATOM 652 CD1 TYR A 43 4.549 -2.463 0.529 1.00 0.00 C ATOM 653 CD2 TYR A 43 2.427 -1.266 0.630 1.00 0.00 C ATOM 654 CE1 TYR A 43 3.884 -3.571 -0.028 1.00 0.00 C ATOM 655 CE2 TYR A 43 1.782 -2.385 0.069 1.00 0.00 C ATOM 656 CZ TYR A 43 2.505 -3.530 -0.258 1.00 0.00 C ATOM 657 OH TYR A 43 1.852 -4.629 -0.800 1.00 0.00 O ATOM 0 H TYR A 43 4.103 -1.464 3.478 1.00 0.00 H new ATOM 0 HA TYR A 43 6.500 -0.867 1.936 1.00 0.00 H new ATOM 0 HB2 TYR A 43 3.789 0.578 2.016 1.00 0.00 H new ATOM 0 HB3 TYR A 43 4.940 0.586 0.695 1.00 0.00 H new ATOM 0 HD1 TYR A 43 5.615 -2.506 0.695 1.00 0.00 H new ATOM 0 HD2 TYR A 43 1.853 -0.385 0.876 1.00 0.00 H new ATOM 0 HE1 TYR A 43 4.443 -4.460 -0.280 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.717 -2.355 -0.109 1.00 0.00 H new ATOM 0 HH TYR A 43 0.897 -4.430 -0.892 1.00 0.00 H new ATOM 667 N ASP A 44 5.624 1.168 4.338 1.00 0.00 N ATOM 668 CA ASP A 44 6.097 2.308 5.162 1.00 0.00 C ATOM 669 C ASP A 44 6.851 1.712 6.372 1.00 0.00 C ATOM 670 O ASP A 44 6.242 1.067 7.233 1.00 0.00 O ATOM 671 CB ASP A 44 4.871 3.170 5.606 1.00 0.00 C ATOM 672 CG ASP A 44 3.821 3.243 4.487 1.00 0.00 C ATOM 673 OD1 ASP A 44 4.214 3.380 3.339 1.00 0.00 O ATOM 674 OD2 ASP A 44 2.641 3.158 4.796 1.00 0.00 O ATOM 0 H ASP A 44 4.804 0.696 4.719 1.00 0.00 H new ATOM 0 HA ASP A 44 6.766 2.964 4.605 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.424 2.740 6.502 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.203 4.175 5.866 1.00 0.00 H new ATOM 679 N GLN A 45 8.185 1.876 6.395 1.00 0.00 N ATOM 680 CA GLN A 45 9.009 1.276 7.449 1.00 0.00 C ATOM 681 C GLN A 45 8.644 1.833 8.836 1.00 0.00 C ATOM 682 O GLN A 45 8.380 1.044 9.751 1.00 0.00 O ATOM 683 CB GLN A 45 10.517 1.572 7.109 1.00 0.00 C ATOM 684 CG GLN A 45 11.061 0.629 5.984 1.00 0.00 C ATOM 685 CD GLN A 45 10.176 0.674 4.738 1.00 0.00 C ATOM 686 OE1 GLN A 45 10.519 1.325 3.749 1.00 0.00 O ATOM 687 NE2 GLN A 45 9.053 0.011 4.732 1.00 0.00 N ATOM 0 H GLN A 45 8.707 2.413 5.703 1.00 0.00 H new ATOM 0 HA GLN A 45 8.831 0.201 7.486 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.620 2.610 6.793 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.122 1.451 8.008 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.077 0.924 5.721 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.112 -0.393 6.358 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.774 -0.526 5.553 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.454 0.030 3.907 1.00 0.00 H new ATOM 696 N ASP A 46 8.594 3.178 9.002 1.00 0.00 N ATOM 697 CA ASP A 46 8.219 3.816 10.288 1.00 0.00 C ATOM 698 C ASP A 46 6.805 4.420 10.218 1.00 0.00 C ATOM 699 O ASP A 46 6.317 4.967 11.208 1.00 0.00 O ATOM 700 CB ASP A 46 9.262 4.929 10.586 1.00 0.00 C ATOM 701 CG ASP A 46 9.068 5.543 11.980 1.00 0.00 C ATOM 702 OD1 ASP A 46 8.864 4.785 12.913 1.00 0.00 O ATOM 703 OD2 ASP A 46 9.146 6.758 12.096 1.00 0.00 O ATOM 0 H ASP A 46 8.809 3.843 8.259 1.00 0.00 H new ATOM 0 HA ASP A 46 8.213 3.069 11.081 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.267 4.514 10.510 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.182 5.711 9.831 1.00 0.00 H new ATOM 708 N GLY A 47 6.147 4.333 9.046 1.00 0.00 N ATOM 709 CA GLY A 47 4.794 4.901 8.882 1.00 0.00 C ATOM 710 C GLY A 47 4.721 6.373 9.293 1.00 0.00 C ATOM 711 O GLY A 47 3.651 6.861 9.639 1.00 0.00 O ATOM 0 H GLY A 47 6.522 3.883 8.211 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.486 4.802 7.841 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.087 4.325 9.479 1.00 0.00 H new ATOM 715 N ASP A 48 5.879 7.061 9.286 1.00 0.00 N ATOM 716 CA ASP A 48 5.993 8.494 9.685 1.00 0.00 C ATOM 717 C ASP A 48 6.480 9.363 8.523 1.00 0.00 C ATOM 718 O ASP A 48 6.528 10.592 8.635 1.00 0.00 O ATOM 719 CB ASP A 48 7.009 8.585 10.844 1.00 0.00 C ATOM 720 CG ASP A 48 7.062 10.004 11.436 1.00 0.00 C ATOM 721 OD1 ASP A 48 6.147 10.353 12.164 1.00 0.00 O ATOM 722 OD2 ASP A 48 8.009 10.718 11.142 1.00 0.00 O ATOM 0 H ASP A 48 6.768 6.647 9.005 1.00 0.00 H new ATOM 0 HA ASP A 48 5.011 8.858 9.986 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.737 7.874 11.624 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.999 8.302 10.485 1.00 0.00 H new ATOM 727 N GLN A 49 6.894 8.710 7.437 1.00 0.00 N ATOM 728 CA GLN A 49 7.456 9.395 6.248 1.00 0.00 C ATOM 729 C GLN A 49 6.675 8.999 4.989 1.00 0.00 C ATOM 730 O GLN A 49 5.951 8.001 4.966 1.00 0.00 O ATOM 731 CB GLN A 49 8.999 9.055 6.094 1.00 0.00 C ATOM 732 CG GLN A 49 9.389 7.706 6.779 1.00 0.00 C ATOM 733 CD GLN A 49 8.529 6.552 6.277 1.00 0.00 C ATOM 734 OE1 GLN A 49 8.196 5.650 7.045 1.00 0.00 O ATOM 735 NE2 GLN A 49 8.172 6.516 5.035 1.00 0.00 N ATOM 0 H GLN A 49 6.854 7.695 7.346 1.00 0.00 H new ATOM 0 HA GLN A 49 7.359 10.472 6.382 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.253 9.007 5.035 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.590 9.862 6.527 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.439 7.489 6.585 1.00 0.00 H new ATOM 0 HG3 GLN A 49 9.278 7.800 7.859 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.451 7.266 4.402 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.612 5.738 4.688 1.00 0.00 H new ATOM 744 N GLU A 50 6.862 9.814 3.939 1.00 0.00 N ATOM 745 CA GLU A 50 6.230 9.629 2.638 1.00 0.00 C ATOM 746 C GLU A 50 6.941 8.492 1.914 1.00 0.00 C ATOM 747 O GLU A 50 8.137 8.279 2.133 1.00 0.00 O ATOM 748 CB GLU A 50 6.291 10.945 1.801 1.00 0.00 C ATOM 749 CG GLU A 50 7.756 11.429 1.617 1.00 0.00 C ATOM 750 CD GLU A 50 7.795 12.705 0.762 1.00 0.00 C ATOM 751 OE1 GLU A 50 7.051 12.768 -0.204 1.00 0.00 O ATOM 752 OE2 GLU A 50 8.573 13.590 1.080 1.00 0.00 O ATOM 0 H GLU A 50 7.469 10.633 3.979 1.00 0.00 H new ATOM 0 HA GLU A 50 5.178 9.378 2.771 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.835 10.779 0.825 1.00 0.00 H new ATOM 0 HB3 GLU A 50 5.709 11.721 2.297 1.00 0.00 H new ATOM 0 HG2 GLU A 50 8.207 11.622 2.590 1.00 0.00 H new ATOM 0 HG3 GLU A 50 8.347 10.647 1.141 1.00 0.00 H new ATOM 759 N LEU A 51 6.197 7.737 1.091 1.00 0.00 N ATOM 760 CA LEU A 51 6.770 6.580 0.384 1.00 0.00 C ATOM 761 C LEU A 51 7.312 7.024 -0.979 1.00 0.00 C ATOM 762 O LEU A 51 6.595 7.580 -1.811 1.00 0.00 O ATOM 763 CB LEU A 51 5.661 5.502 0.158 1.00 0.00 C ATOM 764 CG LEU A 51 6.251 4.120 -0.361 1.00 0.00 C ATOM 765 CD1 LEU A 51 6.737 3.247 0.825 1.00 0.00 C ATOM 766 CD2 LEU A 51 5.167 3.327 -1.150 1.00 0.00 C ATOM 0 H LEU A 51 5.209 7.903 0.900 1.00 0.00 H new ATOM 0 HA LEU A 51 7.578 6.161 0.984 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.124 5.336 1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.936 5.878 -0.564 1.00 0.00 H new ATOM 0 HG LEU A 51 7.093 4.347 -1.015 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.136 2.307 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.516 3.778 1.372 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.900 3.042 1.493 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.588 2.384 -1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 51 4.317 3.127 -0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.837 3.915 -2.006 1.00 0.00 H new ATOM 778 N THR A 52 8.625 6.813 -1.147 1.00 0.00 N ATOM 779 CA THR A 52 9.339 7.211 -2.340 1.00 0.00 C ATOM 780 C THR A 52 9.125 6.200 -3.419 1.00 0.00 C ATOM 781 O THR A 52 8.398 5.231 -3.255 1.00 0.00 O ATOM 782 CB THR A 52 10.845 7.408 -2.026 1.00 0.00 C ATOM 783 OG1 THR A 52 11.541 7.717 -3.224 1.00 0.00 O ATOM 784 CG2 THR A 52 11.460 6.142 -1.402 1.00 0.00 C ATOM 0 H THR A 52 9.213 6.358 -0.448 1.00 0.00 H new ATOM 0 HA THR A 52 8.952 8.167 -2.694 1.00 0.00 H new ATOM 0 HB THR A 52 10.936 8.225 -1.310 1.00 0.00 H new ATOM 0 HG1 THR A 52 12.492 7.843 -3.026 1.00 0.00 H new ATOM 0 HG21 THR A 52 12.516 6.315 -1.195 1.00 0.00 H new ATOM 0 HG22 THR A 52 10.942 5.906 -0.473 1.00 0.00 H new ATOM 0 HG23 THR A 52 11.358 5.308 -2.096 1.00 0.00 H new ATOM 792 N GLU A 53 9.753 6.490 -4.541 1.00 0.00 N ATOM 793 CA GLU A 53 9.645 5.687 -5.725 1.00 0.00 C ATOM 794 C GLU A 53 10.351 4.357 -5.538 1.00 0.00 C ATOM 795 O GLU A 53 9.774 3.318 -5.803 1.00 0.00 O ATOM 796 CB GLU A 53 10.186 6.480 -6.953 1.00 0.00 C ATOM 797 CG GLU A 53 11.707 6.798 -6.839 1.00 0.00 C ATOM 798 CD GLU A 53 12.120 7.822 -7.913 1.00 0.00 C ATOM 799 OE1 GLU A 53 12.222 7.436 -9.067 1.00 0.00 O ATOM 800 OE2 GLU A 53 12.312 8.977 -7.565 1.00 0.00 O ATOM 0 H GLU A 53 10.359 7.303 -4.649 1.00 0.00 H new ATOM 0 HA GLU A 53 8.596 5.460 -5.915 1.00 0.00 H new ATOM 0 HB2 GLU A 53 10.006 5.904 -7.861 1.00 0.00 H new ATOM 0 HB3 GLU A 53 9.630 7.412 -7.052 1.00 0.00 H new ATOM 0 HG2 GLU A 53 11.930 7.191 -5.847 1.00 0.00 H new ATOM 0 HG3 GLU A 53 12.287 5.883 -6.957 1.00 0.00 H new ATOM 807 N HIS A 54 11.624 4.400 -5.124 1.00 0.00 N ATOM 808 CA HIS A 54 12.426 3.160 -5.040 1.00 0.00 C ATOM 809 C HIS A 54 11.703 2.110 -4.182 1.00 0.00 C ATOM 810 O HIS A 54 11.513 0.974 -4.639 1.00 0.00 O ATOM 811 CB HIS A 54 13.807 3.498 -4.428 1.00 0.00 C ATOM 812 CG HIS A 54 14.515 4.529 -5.281 1.00 0.00 C ATOM 813 ND1 HIS A 54 15.229 4.184 -6.419 1.00 0.00 N ATOM 814 CD2 HIS A 54 14.622 5.895 -5.175 1.00 0.00 C ATOM 815 CE1 HIS A 54 15.728 5.319 -6.947 1.00 0.00 C ATOM 816 NE2 HIS A 54 15.387 6.391 -6.227 1.00 0.00 N ATOM 0 H HIS A 54 12.115 5.250 -4.848 1.00 0.00 H new ATOM 0 HA HIS A 54 12.560 2.744 -6.039 1.00 0.00 H new ATOM 0 HB2 HIS A 54 13.681 3.878 -3.414 1.00 0.00 H new ATOM 0 HB3 HIS A 54 14.413 2.595 -4.357 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.179 6.494 -4.393 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.330 5.357 -7.843 1.00 0.00 H new ATOM 0 HE2 HIS A 54 15.634 7.364 -6.409 1.00 0.00 H new ATOM 824 N GLU A 55 11.262 2.482 -2.978 1.00 0.00 N ATOM 825 CA GLU A 55 10.519 1.556 -2.109 1.00 0.00 C ATOM 826 C GLU A 55 9.206 1.133 -2.803 1.00 0.00 C ATOM 827 O GLU A 55 8.812 -0.034 -2.746 1.00 0.00 O ATOM 828 CB GLU A 55 10.211 2.280 -0.775 1.00 0.00 C ATOM 829 CG GLU A 55 11.527 2.680 -0.049 1.00 0.00 C ATOM 830 CD GLU A 55 11.208 3.414 1.262 1.00 0.00 C ATOM 831 OE1 GLU A 55 10.273 4.198 1.264 1.00 0.00 O ATOM 832 OE2 GLU A 55 11.894 3.173 2.243 1.00 0.00 O ATOM 0 H GLU A 55 11.403 3.411 -2.581 1.00 0.00 H new ATOM 0 HA GLU A 55 11.111 0.661 -1.915 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.612 3.170 -0.968 1.00 0.00 H new ATOM 0 HB3 GLU A 55 9.618 1.630 -0.131 1.00 0.00 H new ATOM 0 HG2 GLU A 55 12.121 1.790 0.159 1.00 0.00 H new ATOM 0 HG3 GLU A 55 12.128 3.320 -0.696 1.00 0.00 H new ATOM 839 N HIS A 56 8.540 2.102 -3.467 1.00 0.00 N ATOM 840 CA HIS A 56 7.281 1.831 -4.179 1.00 0.00 C ATOM 841 C HIS A 56 7.523 0.841 -5.335 1.00 0.00 C ATOM 842 O HIS A 56 6.774 -0.121 -5.482 1.00 0.00 O ATOM 843 CB HIS A 56 6.651 3.150 -4.708 1.00 0.00 C ATOM 844 CG HIS A 56 5.320 2.879 -5.353 1.00 0.00 C ATOM 845 ND1 HIS A 56 4.432 1.982 -4.802 1.00 0.00 N ATOM 846 CD2 HIS A 56 4.722 3.356 -6.496 1.00 0.00 C ATOM 847 CE1 HIS A 56 3.362 1.936 -5.595 1.00 0.00 C ATOM 848 NE2 HIS A 56 3.478 2.755 -6.647 1.00 0.00 N ATOM 0 H HIS A 56 8.854 3.071 -3.523 1.00 0.00 H new ATOM 0 HA HIS A 56 6.579 1.380 -3.478 1.00 0.00 H new ATOM 0 HB2 HIS A 56 6.526 3.855 -3.886 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.322 3.617 -5.429 1.00 0.00 H new ATOM 0 HD2 HIS A 56 5.151 4.083 -7.170 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.501 1.310 -5.410 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.802 2.905 -7.396 1.00 0.00 H new ATOM 856 N GLN A 57 8.552 1.088 -6.178 1.00 0.00 N ATOM 857 CA GLN A 57 8.827 0.191 -7.334 1.00 0.00 C ATOM 858 C GLN A 57 8.958 -1.285 -6.896 1.00 0.00 C ATOM 859 O GLN A 57 8.421 -2.177 -7.557 1.00 0.00 O ATOM 860 CB GLN A 57 10.114 0.632 -8.116 1.00 0.00 C ATOM 861 CG GLN A 57 10.123 2.167 -8.531 1.00 0.00 C ATOM 862 CD GLN A 57 8.704 2.763 -8.720 1.00 0.00 C ATOM 863 OE1 GLN A 57 8.067 2.488 -9.734 1.00 0.00 O ATOM 864 NE2 GLN A 57 8.164 3.562 -7.816 1.00 0.00 N ATOM 0 H GLN A 57 9.192 1.877 -6.088 1.00 0.00 H new ATOM 0 HA GLN A 57 7.970 0.276 -8.002 1.00 0.00 H new ATOM 0 HB2 GLN A 57 10.989 0.428 -7.500 1.00 0.00 H new ATOM 0 HB3 GLN A 57 10.208 0.022 -9.015 1.00 0.00 H new ATOM 0 HG2 GLN A 57 10.650 2.739 -7.767 1.00 0.00 H new ATOM 0 HG3 GLN A 57 10.683 2.281 -9.459 1.00 0.00 H new ATOM 0 HE21 GLN A 57 8.682 3.798 -6.970 1.00 0.00 H new ATOM 0 HE22 GLN A 57 7.229 3.942 -7.965 1.00 0.00 H new ATOM 873 N GLN A 58 9.661 -1.527 -5.776 1.00 0.00 N ATOM 874 CA GLN A 58 9.834 -2.896 -5.242 1.00 0.00 C ATOM 875 C GLN A 58 8.452 -3.462 -4.854 1.00 0.00 C ATOM 876 O GLN A 58 8.095 -4.571 -5.250 1.00 0.00 O ATOM 877 CB GLN A 58 10.780 -2.837 -4.016 1.00 0.00 C ATOM 878 CG GLN A 58 12.206 -2.392 -4.455 1.00 0.00 C ATOM 879 CD GLN A 58 13.143 -2.302 -3.246 1.00 0.00 C ATOM 880 OE1 GLN A 58 12.731 -1.865 -2.173 1.00 0.00 O ATOM 881 NE2 GLN A 58 14.384 -2.698 -3.360 1.00 0.00 N ATOM 0 H GLN A 58 10.117 -0.801 -5.224 1.00 0.00 H new ATOM 0 HA GLN A 58 10.276 -3.552 -5.992 1.00 0.00 H new ATOM 0 HB2 GLN A 58 10.385 -2.140 -3.277 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.828 -3.815 -3.538 1.00 0.00 H new ATOM 0 HG2 GLN A 58 12.606 -3.101 -5.179 1.00 0.00 H new ATOM 0 HG3 GLN A 58 12.153 -1.424 -4.953 1.00 0.00 H new ATOM 0 HE21 GLN A 58 14.724 -3.060 -4.251 1.00 0.00 H new ATOM 0 HE22 GLN A 58 15.012 -2.645 -2.558 1.00 0.00 H new ATOM 890 N MET A 59 7.671 -2.678 -4.086 1.00 0.00 N ATOM 891 CA MET A 59 6.335 -3.068 -3.655 1.00 0.00 C ATOM 892 C MET A 59 5.456 -3.325 -4.883 1.00 0.00 C ATOM 893 O MET A 59 4.669 -4.270 -4.898 1.00 0.00 O ATOM 894 CB MET A 59 5.758 -1.911 -2.752 1.00 0.00 C ATOM 895 CG MET A 59 4.198 -1.865 -2.740 1.00 0.00 C ATOM 896 SD MET A 59 3.568 -1.041 -4.234 1.00 0.00 S ATOM 897 CE MET A 59 1.826 -1.393 -3.951 1.00 0.00 C ATOM 0 H MET A 59 7.958 -1.758 -3.752 1.00 0.00 H new ATOM 0 HA MET A 59 6.360 -3.990 -3.074 1.00 0.00 H new ATOM 0 HB2 MET A 59 6.120 -2.039 -1.732 1.00 0.00 H new ATOM 0 HB3 MET A 59 6.141 -0.955 -3.108 1.00 0.00 H new ATOM 0 HG2 MET A 59 3.800 -2.878 -2.682 1.00 0.00 H new ATOM 0 HG3 MET A 59 3.852 -1.335 -1.853 1.00 0.00 H new ATOM 0 HE1 MET A 59 1.240 -1.034 -4.797 1.00 0.00 H new ATOM 0 HE2 MET A 59 1.685 -2.468 -3.842 1.00 0.00 H new ATOM 0 HE3 MET A 59 1.496 -0.890 -3.042 1.00 0.00 H new ATOM 907 N ARG A 60 5.555 -2.440 -5.901 1.00 0.00 N ATOM 908 CA ARG A 60 4.724 -2.582 -7.082 1.00 0.00 C ATOM 909 C ARG A 60 4.989 -3.942 -7.752 1.00 0.00 C ATOM 910 O ARG A 60 4.050 -4.673 -8.067 1.00 0.00 O ATOM 911 CB ARG A 60 5.075 -1.426 -8.041 1.00 0.00 C ATOM 912 CG ARG A 60 4.056 -1.364 -9.199 1.00 0.00 C ATOM 913 CD ARG A 60 4.430 -0.262 -10.198 1.00 0.00 C ATOM 914 NE ARG A 60 5.704 -0.589 -10.861 1.00 0.00 N ATOM 915 CZ ARG A 60 5.815 -1.537 -11.811 1.00 0.00 C ATOM 916 NH1 ARG A 60 4.771 -2.223 -12.210 1.00 0.00 N ATOM 917 NH2 ARG A 60 6.980 -1.778 -12.344 1.00 0.00 N ATOM 0 H ARG A 60 6.191 -1.643 -5.915 1.00 0.00 H new ATOM 0 HA ARG A 60 3.667 -2.543 -6.818 1.00 0.00 H new ATOM 0 HB2 ARG A 60 5.077 -0.481 -7.498 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.080 -1.567 -8.439 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.020 -2.326 -9.709 1.00 0.00 H new ATOM 0 HG3 ARG A 60 3.058 -1.177 -8.801 1.00 0.00 H new ATOM 0 HD2 ARG A 60 3.641 -0.153 -10.943 1.00 0.00 H new ATOM 0 HD3 ARG A 60 4.515 0.694 -9.681 1.00 0.00 H new ATOM 0 HE ARG A 60 6.541 -0.074 -10.588 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.855 -2.042 -11.799 1.00 0.00 H new ATOM 0 HH12 ARG A 60 4.875 -2.937 -12.931 1.00 0.00 H new ATOM 0 HH21 ARG A 60 7.799 -1.250 -12.041 1.00 0.00 H new ATOM 0 HH22 ARG A 60 7.073 -2.494 -13.064 1.00 0.00 H new ATOM 931 N ASP A 61 6.266 -4.285 -7.954 1.00 0.00 N ATOM 932 CA ASP A 61 6.641 -5.561 -8.566 1.00 0.00 C ATOM 933 C ASP A 61 6.131 -6.717 -7.692 1.00 0.00 C ATOM 934 O ASP A 61 5.702 -7.749 -8.204 1.00 0.00 O ATOM 935 CB ASP A 61 8.186 -5.611 -8.658 1.00 0.00 C ATOM 936 CG ASP A 61 8.716 -4.529 -9.609 1.00 0.00 C ATOM 937 OD1 ASP A 61 8.111 -4.331 -10.650 1.00 0.00 O ATOM 938 OD2 ASP A 61 9.725 -3.920 -9.282 1.00 0.00 O ATOM 0 H ASP A 61 7.058 -3.694 -7.701 1.00 0.00 H new ATOM 0 HA ASP A 61 6.202 -5.654 -9.559 1.00 0.00 H new ATOM 0 HB2 ASP A 61 8.618 -5.472 -7.667 1.00 0.00 H new ATOM 0 HB3 ASP A 61 8.501 -6.594 -9.008 1.00 0.00 H new ATOM 943 N ASP A 62 6.175 -6.520 -6.362 1.00 0.00 N ATOM 944 CA ASP A 62 5.715 -7.538 -5.413 1.00 0.00 C ATOM 945 C ASP A 62 4.203 -7.675 -5.517 1.00 0.00 C ATOM 946 O ASP A 62 3.671 -8.771 -5.414 1.00 0.00 O ATOM 947 CB ASP A 62 6.121 -7.153 -3.969 1.00 0.00 C ATOM 948 CG ASP A 62 7.638 -6.951 -3.864 1.00 0.00 C ATOM 949 OD1 ASP A 62 8.364 -7.705 -4.490 1.00 0.00 O ATOM 950 OD2 ASP A 62 8.049 -6.047 -3.150 1.00 0.00 O ATOM 0 H ASP A 62 6.524 -5.667 -5.926 1.00 0.00 H new ATOM 0 HA ASP A 62 6.182 -8.492 -5.655 1.00 0.00 H new ATOM 0 HB2 ASP A 62 5.607 -6.238 -3.674 1.00 0.00 H new ATOM 0 HB3 ASP A 62 5.805 -7.934 -3.277 1.00 0.00 H new ATOM 955 N LEU A 63 3.503 -6.538 -5.715 1.00 0.00 N ATOM 956 CA LEU A 63 2.037 -6.558 -5.814 1.00 0.00 C ATOM 957 C LEU A 63 1.595 -7.417 -7.001 1.00 0.00 C ATOM 958 O LEU A 63 0.743 -8.286 -6.847 1.00 0.00 O ATOM 959 CB LEU A 63 1.493 -5.119 -5.994 1.00 0.00 C ATOM 960 CG LEU A 63 -0.080 -5.073 -6.017 1.00 0.00 C ATOM 961 CD1 LEU A 63 -0.679 -5.622 -4.689 1.00 0.00 C ATOM 962 CD2 LEU A 63 -0.539 -3.610 -6.269 1.00 0.00 C ATOM 0 H LEU A 63 3.924 -5.613 -5.807 1.00 0.00 H new ATOM 0 HA LEU A 63 1.638 -6.984 -4.893 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.861 -4.490 -5.183 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.880 -4.700 -6.923 1.00 0.00 H new ATOM 0 HG LEU A 63 -0.444 -5.711 -6.822 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -1.767 -5.577 -4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.364 -6.656 -4.548 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.326 -5.018 -3.853 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -1.628 -3.568 -6.287 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.164 -2.969 -5.471 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.147 -3.265 -7.226 1.00 0.00 H new ATOM 974 N GLU A 64 2.179 -7.164 -8.192 1.00 0.00 N ATOM 975 CA GLU A 64 1.812 -7.933 -9.392 1.00 0.00 C ATOM 976 C GLU A 64 2.041 -9.448 -9.148 1.00 0.00 C ATOM 977 O GLU A 64 1.197 -10.279 -9.487 1.00 0.00 O ATOM 978 CB GLU A 64 2.653 -7.417 -10.589 1.00 0.00 C ATOM 979 CG GLU A 64 2.187 -8.070 -11.918 1.00 0.00 C ATOM 980 CD GLU A 64 2.995 -7.555 -13.117 1.00 0.00 C ATOM 981 OE1 GLU A 64 3.618 -6.510 -13.000 1.00 0.00 O ATOM 982 OE2 GLU A 64 2.982 -8.227 -14.136 1.00 0.00 O ATOM 0 H GLU A 64 2.890 -6.449 -8.344 1.00 0.00 H new ATOM 0 HA GLU A 64 0.755 -7.796 -9.618 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.563 -6.333 -10.661 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.707 -7.639 -10.420 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.291 -9.153 -11.847 1.00 0.00 H new ATOM 0 HG3 GLU A 64 1.129 -7.860 -12.075 1.00 0.00 H new ATOM 989 N LYS A 65 3.188 -9.777 -8.544 1.00 0.00 N ATOM 990 CA LYS A 65 3.554 -11.171 -8.225 1.00 0.00 C ATOM 991 C LYS A 65 2.546 -11.805 -7.232 1.00 0.00 C ATOM 992 O LYS A 65 2.092 -12.936 -7.438 1.00 0.00 O ATOM 993 CB LYS A 65 4.990 -11.153 -7.610 1.00 0.00 C ATOM 994 CG LYS A 65 6.088 -10.756 -8.666 1.00 0.00 C ATOM 995 CD LYS A 65 6.494 -11.960 -9.569 1.00 0.00 C ATOM 996 CE LYS A 65 7.517 -11.496 -10.635 1.00 0.00 C ATOM 997 NZ LYS A 65 8.715 -10.934 -9.955 1.00 0.00 N ATOM 0 H LYS A 65 3.889 -9.092 -8.262 1.00 0.00 H new ATOM 0 HA LYS A 65 3.531 -11.777 -9.131 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.018 -10.449 -6.778 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.220 -12.137 -7.202 1.00 0.00 H new ATOM 0 HG2 LYS A 65 5.714 -9.945 -9.290 1.00 0.00 H new ATOM 0 HG3 LYS A 65 6.969 -10.378 -8.148 1.00 0.00 H new ATOM 0 HD2 LYS A 65 6.925 -12.754 -8.959 1.00 0.00 H new ATOM 0 HD3 LYS A 65 5.611 -12.375 -10.055 1.00 0.00 H new ATOM 0 HE2 LYS A 65 7.805 -12.335 -11.269 1.00 0.00 H new ATOM 0 HE3 LYS A 65 7.067 -10.745 -11.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 9.512 -10.905 -10.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 8.506 -9.971 -9.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 8.966 -11.533 -9.143 1.00 0.00 H new ATOM 1011 N GLU A 66 2.186 -11.060 -6.171 1.00 0.00 N ATOM 1012 CA GLU A 66 1.216 -11.537 -5.162 1.00 0.00 C ATOM 1013 C GLU A 66 -0.166 -11.711 -5.819 1.00 0.00 C ATOM 1014 O GLU A 66 -0.833 -12.716 -5.594 1.00 0.00 O ATOM 1015 CB GLU A 66 1.147 -10.510 -3.988 1.00 0.00 C ATOM 1016 CG GLU A 66 2.427 -10.577 -3.101 1.00 0.00 C ATOM 1017 CD GLU A 66 2.410 -9.504 -1.995 1.00 0.00 C ATOM 1018 OE1 GLU A 66 1.410 -8.811 -1.857 1.00 0.00 O ATOM 1019 OE2 GLU A 66 3.406 -9.395 -1.299 1.00 0.00 O ATOM 0 H GLU A 66 2.551 -10.125 -5.988 1.00 0.00 H new ATOM 0 HA GLU A 66 1.533 -12.501 -4.765 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.032 -9.503 -4.389 1.00 0.00 H new ATOM 0 HB3 GLU A 66 0.267 -10.712 -3.377 1.00 0.00 H new ATOM 0 HG2 GLU A 66 2.505 -11.565 -2.648 1.00 0.00 H new ATOM 0 HG3 GLU A 66 3.310 -10.442 -3.725 1.00 0.00 H new ATOM 1026 N ARG A 67 -0.574 -10.736 -6.655 1.00 0.00 N ATOM 1027 CA ARG A 67 -1.878 -10.799 -7.355 1.00 0.00 C ATOM 1028 C ARG A 67 -2.016 -12.131 -8.135 1.00 0.00 C ATOM 1029 O ARG A 67 -3.064 -12.775 -8.074 1.00 0.00 O ATOM 1030 CB ARG A 67 -2.034 -9.582 -8.328 1.00 0.00 C ATOM 1031 CG ARG A 67 -2.419 -8.271 -7.571 1.00 0.00 C ATOM 1032 CD ARG A 67 -2.483 -7.082 -8.566 1.00 0.00 C ATOM 1033 NE ARG A 67 -3.404 -7.394 -9.673 1.00 0.00 N ATOM 1034 CZ ARG A 67 -4.737 -7.475 -9.528 1.00 0.00 C ATOM 1035 NH1 ARG A 67 -5.308 -7.257 -8.372 1.00 0.00 N ATOM 1036 NH2 ARG A 67 -5.472 -7.790 -10.555 1.00 0.00 N ATOM 0 H ARG A 67 -0.027 -9.901 -6.863 1.00 0.00 H new ATOM 0 HA ARG A 67 -2.670 -10.753 -6.608 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.100 -9.428 -8.868 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.798 -9.808 -9.072 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.383 -8.396 -7.078 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -1.687 -8.064 -6.791 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.817 -6.183 -8.048 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -1.488 -6.873 -8.959 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.008 -7.557 -10.599 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.739 -7.020 -7.559 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.322 -7.324 -8.283 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.035 -7.972 -11.458 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -6.485 -7.854 -10.456 1.00 0.00 H new ATOM 1050 N GLU A 68 -0.950 -12.540 -8.855 1.00 0.00 N ATOM 1051 CA GLU A 68 -0.971 -13.802 -9.625 1.00 0.00 C ATOM 1052 C GLU A 68 -1.169 -14.997 -8.668 1.00 0.00 C ATOM 1053 O GLU A 68 -2.187 -15.690 -8.722 1.00 0.00 O ATOM 1054 CB GLU A 68 0.367 -13.948 -10.406 1.00 0.00 C ATOM 1055 CG GLU A 68 0.337 -15.189 -11.347 1.00 0.00 C ATOM 1056 CD GLU A 68 1.644 -15.331 -12.139 1.00 0.00 C ATOM 1057 OE1 GLU A 68 2.632 -14.714 -11.765 1.00 0.00 O ATOM 1058 OE2 GLU A 68 1.634 -16.063 -13.117 1.00 0.00 O ATOM 0 H GLU A 68 -0.074 -12.022 -8.919 1.00 0.00 H new ATOM 0 HA GLU A 68 -1.799 -13.786 -10.334 1.00 0.00 H new ATOM 0 HB2 GLU A 68 0.549 -13.048 -10.993 1.00 0.00 H new ATOM 0 HB3 GLU A 68 1.194 -14.042 -9.702 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.169 -16.090 -10.757 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -0.500 -15.101 -12.039 1.00 0.00 H new