USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 400 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 37 CYS SG : rot -146:sc= 0.354 USER MOD Set 1.2: A 40 CYS SG : rot 144:sc= 0.683 USER MOD Set 1.3: A 56 HIS : no HE2:sc= 0.299 K(o=1.3,f=0.71) USER MOD Set 2.1: A 10 CYS SG : rot 176:sc= 0.907 USER MOD Set 2.2: A 13 CYS SG : rot -64:sc= 0.596 USER MOD Set 2.3: A 29 HIS : no HE2:sc= -1.01! C(o=-1.5!,f=-5.3!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -2! X(o=-1.5!,f=-1.8) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.075) USER MOD Single : A 9 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0104) USER MOD Single : A 16 MET CE :methyl -158:sc= -0.2 (180deg=-0.923) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.0067) USER MOD Single : A 21 TYR OH : rot -172:sc= 0.0583 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0396 USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= 1.26 (180deg=1.19) USER MOD Single : A 32 SER OG : rot 74:sc= 1.25 USER MOD Single : A 35 LYS NZ :NH3+ -138:sc= 1.19 (180deg=0.0228) USER MOD Single : A 39 MET CE :methyl -179:sc= -0.0832 (180deg=-0.0866) USER MOD Single : A 41 SER OG : rot 13:sc= 1.05 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.141 F(o=-2.6!,f=-0.14) USER MOD Single : A 51 GLN : amide:sc= -1.41 K(o=-1.4,f=-6.1!) USER MOD Single : A 58 GLN : amide:sc= -1 X(o=-1,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 19.736 3.141 0.105 1.00 0.00 N ATOM 87 CA HIS A 7 18.968 3.499 -1.045 1.00 0.00 C ATOM 88 C HIS A 7 17.792 2.574 -1.198 1.00 0.00 C ATOM 89 O HIS A 7 17.014 2.669 -2.142 1.00 0.00 O ATOM 90 CB HIS A 7 19.811 3.577 -2.319 1.00 0.00 C ATOM 91 CG HIS A 7 20.885 4.625 -2.280 1.00 0.00 C ATOM 92 ND1 HIS A 7 20.750 5.889 -2.807 1.00 0.00 N ATOM 93 CD2 HIS A 7 22.136 4.568 -1.766 1.00 0.00 C ATOM 94 CE1 HIS A 7 21.893 6.547 -2.606 1.00 0.00 C ATOM 95 NE2 HIS A 7 22.776 5.785 -1.973 1.00 0.00 N ATOM 0 HA HIS A 7 18.588 4.508 -0.885 1.00 0.00 H new ATOM 0 HB2 HIS A 7 20.272 2.606 -2.497 1.00 0.00 H new ATOM 0 HB3 HIS A 7 19.154 3.777 -3.165 1.00 0.00 H new ATOM 0 HD2 HIS A 7 22.569 3.711 -1.272 1.00 0.00 H new ATOM 0 HE1 HIS A 7 22.075 7.565 -2.917 1.00 0.00 H new ATOM 0 HE2 HIS A 7 23.724 6.039 -1.697 1.00 0.00 H new ATOM 103 N LYS A 8 17.681 1.684 -0.264 1.00 0.00 N ATOM 104 CA LYS A 8 16.568 0.803 -0.189 1.00 0.00 C ATOM 105 C LYS A 8 15.639 1.282 0.888 1.00 0.00 C ATOM 106 O LYS A 8 15.849 1.032 2.071 1.00 0.00 O ATOM 107 CB LYS A 8 16.992 -0.656 0.045 1.00 0.00 C ATOM 108 CG LYS A 8 17.768 -1.272 -1.111 1.00 0.00 C ATOM 109 CD LYS A 8 16.940 -1.266 -2.395 1.00 0.00 C ATOM 110 CE LYS A 8 17.700 -1.871 -3.562 1.00 0.00 C ATOM 111 NZ LYS A 8 17.971 -3.311 -3.371 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.371 1.550 0.475 1.00 0.00 H new ATOM 0 HA LYS A 8 16.051 0.815 -1.149 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.604 -0.705 0.946 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.101 -1.256 0.231 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.693 -0.717 -1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.049 -2.295 -0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.017 -1.824 -2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.655 -0.242 -2.639 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.126 -1.730 -4.478 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.643 -1.341 -3.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.384 -3.705 -4.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 18.637 -3.437 -2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.082 -3.806 -3.156 1.00 0.00 H new ATOM 125 N LYS A 9 14.699 2.082 0.491 1.00 0.00 N ATOM 126 CA LYS A 9 13.668 2.543 1.356 1.00 0.00 C ATOM 127 C LYS A 9 12.370 2.198 0.725 1.00 0.00 C ATOM 128 O LYS A 9 12.273 2.184 -0.496 1.00 0.00 O ATOM 129 CB LYS A 9 13.700 4.050 1.505 1.00 0.00 C ATOM 130 CG LYS A 9 14.985 4.646 2.016 1.00 0.00 C ATOM 131 CD LYS A 9 14.802 6.134 2.120 1.00 0.00 C ATOM 132 CE LYS A 9 16.052 6.858 2.578 1.00 0.00 C ATOM 133 NZ LYS A 9 17.096 6.862 1.548 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.629 2.437 -0.462 1.00 0.00 H new ATOM 0 HA LYS A 9 13.803 2.084 2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.480 4.494 0.534 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.896 4.344 2.179 1.00 0.00 H new ATOM 0 HG2 LYS A 9 15.239 4.225 2.989 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.808 4.410 1.342 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.498 6.525 1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.991 6.346 2.817 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.799 7.885 2.842 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.436 6.382 3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 17.913 7.411 1.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 17.393 5.885 1.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 16.724 7.293 0.678 1.00 0.00 H new ATOM 147 N CYS A 10 11.403 1.867 1.529 1.00 0.00 N ATOM 148 CA CYS A 10 10.059 1.676 1.056 1.00 0.00 C ATOM 149 C CYS A 10 9.587 3.055 0.670 1.00 0.00 C ATOM 150 O CYS A 10 9.348 3.866 1.549 1.00 0.00 O ATOM 151 CB CYS A 10 9.206 1.142 2.205 1.00 0.00 C ATOM 152 SG CYS A 10 7.453 0.739 1.837 1.00 0.00 S ATOM 0 H CYS A 10 11.521 1.721 2.532 1.00 0.00 H new ATOM 0 HA CYS A 10 9.995 0.973 0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.685 0.242 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.221 1.880 3.007 1.00 0.00 H new ATOM 0 HG CYS A 10 6.897 0.219 2.891 1.00 0.00 H new ATOM 157 N PRO A 11 9.439 3.363 -0.628 1.00 0.00 N ATOM 158 CA PRO A 11 9.140 4.732 -1.081 1.00 0.00 C ATOM 159 C PRO A 11 7.767 5.192 -0.635 1.00 0.00 C ATOM 160 O PRO A 11 7.419 6.358 -0.732 1.00 0.00 O ATOM 161 CB PRO A 11 9.219 4.643 -2.612 1.00 0.00 C ATOM 162 CG PRO A 11 9.035 3.194 -2.942 1.00 0.00 C ATOM 163 CD PRO A 11 9.528 2.407 -1.762 1.00 0.00 C ATOM 0 HA PRO A 11 9.834 5.460 -0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.446 5.253 -3.080 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.179 5.009 -2.977 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.986 2.974 -3.141 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.592 2.930 -3.841 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.915 1.523 -1.588 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.551 2.061 -1.913 1.00 0.00 H new ATOM 171 N LEU A 12 7.017 4.261 -0.118 1.00 0.00 N ATOM 172 CA LEU A 12 5.669 4.489 0.268 1.00 0.00 C ATOM 173 C LEU A 12 5.554 4.865 1.768 1.00 0.00 C ATOM 174 O LEU A 12 4.526 5.363 2.198 1.00 0.00 O ATOM 175 CB LEU A 12 4.889 3.237 -0.083 1.00 0.00 C ATOM 176 CG LEU A 12 5.240 2.645 -1.466 1.00 0.00 C ATOM 177 CD1 LEU A 12 4.455 1.412 -1.748 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.077 3.662 -2.587 1.00 0.00 C ATOM 0 H LEU A 12 7.339 3.307 0.047 1.00 0.00 H new ATOM 0 HA LEU A 12 5.255 5.344 -0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.072 2.481 0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.824 3.466 -0.057 1.00 0.00 H new ATOM 0 HG LEU A 12 6.295 2.372 -1.429 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.728 1.023 -2.729 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.671 0.662 -0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.391 1.647 -1.734 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.335 3.199 -3.539 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.043 4.005 -2.619 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.736 4.511 -2.406 1.00 0.00 H new ATOM 190 N CYS A 13 6.606 4.601 2.568 1.00 0.00 N ATOM 191 CA CYS A 13 6.592 5.047 3.987 1.00 0.00 C ATOM 192 C CYS A 13 7.926 5.645 4.439 1.00 0.00 C ATOM 193 O CYS A 13 8.015 6.244 5.505 1.00 0.00 O ATOM 194 CB CYS A 13 6.173 3.942 4.942 1.00 0.00 C ATOM 195 SG CYS A 13 7.250 2.491 5.025 1.00 0.00 S ATOM 0 H CYS A 13 7.447 4.102 2.278 1.00 0.00 H new ATOM 0 HA CYS A 13 5.841 5.836 4.024 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.097 4.367 5.943 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.174 3.609 4.660 1.00 0.00 H new ATOM 0 HG CYS A 13 7.249 1.884 3.876 1.00 0.00 H new ATOM 200 N GLU A 14 8.941 5.432 3.632 1.00 0.00 N ATOM 201 CA GLU A 14 10.314 5.910 3.831 1.00 0.00 C ATOM 202 C GLU A 14 11.077 5.119 4.885 1.00 0.00 C ATOM 203 O GLU A 14 12.122 5.564 5.369 1.00 0.00 O ATOM 204 CB GLU A 14 10.397 7.422 4.058 1.00 0.00 C ATOM 205 CG GLU A 14 9.899 8.240 2.882 1.00 0.00 C ATOM 206 CD GLU A 14 10.022 9.710 3.121 1.00 0.00 C ATOM 207 OE1 GLU A 14 11.079 10.284 2.812 1.00 0.00 O1- ATOM 208 OE2 GLU A 14 9.053 10.334 3.626 1.00 0.00 O ATOM 0 H GLU A 14 8.838 4.894 2.771 1.00 0.00 H new ATOM 0 HA GLU A 14 10.824 5.719 2.887 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.815 7.681 4.942 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.432 7.694 4.267 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.464 7.971 1.990 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.856 7.992 2.686 1.00 0.00 H new ATOM 215 N LEU A 15 10.578 3.926 5.202 1.00 0.00 N ATOM 216 CA LEU A 15 11.282 3.019 6.101 1.00 0.00 C ATOM 217 C LEU A 15 12.537 2.540 5.390 1.00 0.00 C ATOM 218 O LEU A 15 12.491 2.177 4.201 1.00 0.00 O ATOM 219 CB LEU A 15 10.352 1.852 6.531 1.00 0.00 C ATOM 220 CG LEU A 15 10.863 0.885 7.628 1.00 0.00 C ATOM 221 CD1 LEU A 15 9.694 0.173 8.280 1.00 0.00 C ATOM 222 CD2 LEU A 15 11.800 -0.160 7.049 1.00 0.00 C ATOM 0 H LEU A 15 9.691 3.567 4.850 1.00 0.00 H new ATOM 0 HA LEU A 15 11.574 3.526 7.021 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.412 2.283 6.876 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.125 1.261 5.644 1.00 0.00 H new ATOM 0 HG LEU A 15 11.403 1.481 8.364 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.064 -0.504 9.050 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.027 0.907 8.733 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.149 -0.396 7.527 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.141 -0.823 7.844 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.273 -0.742 6.292 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.659 0.333 6.595 1.00 0.00 H new ATOM 234 N MET A 16 13.620 2.549 6.112 1.00 0.00 N ATOM 235 CA MET A 16 14.939 2.308 5.578 1.00 0.00 C ATOM 236 C MET A 16 15.377 0.874 5.792 1.00 0.00 C ATOM 237 O MET A 16 15.260 0.329 6.898 1.00 0.00 O ATOM 238 CB MET A 16 15.921 3.235 6.270 1.00 0.00 C ATOM 239 CG MET A 16 15.647 4.714 6.061 1.00 0.00 C ATOM 240 SD MET A 16 16.796 5.769 6.973 1.00 0.00 S ATOM 241 CE MET A 16 16.442 5.273 8.664 1.00 0.00 C ATOM 0 H MET A 16 13.615 2.729 7.116 1.00 0.00 H new ATOM 0 HA MET A 16 14.914 2.495 4.505 1.00 0.00 H new ATOM 0 HB2 MET A 16 15.908 3.024 7.339 1.00 0.00 H new ATOM 0 HB3 MET A 16 16.926 3.011 5.913 1.00 0.00 H new ATOM 0 HG2 MET A 16 15.713 4.945 4.998 1.00 0.00 H new ATOM 0 HG3 MET A 16 14.627 4.939 6.373 1.00 0.00 H new ATOM 0 HE1 MET A 16 16.753 6.063 9.348 1.00 0.00 H new ATOM 0 HE2 MET A 16 15.372 5.098 8.775 1.00 0.00 H new ATOM 0 HE3 MET A 16 16.986 4.357 8.896 1.00 0.00 H new ATOM 251 N PHE A 17 15.888 0.275 4.757 1.00 0.00 N ATOM 252 CA PHE A 17 16.371 -1.086 4.801 1.00 0.00 C ATOM 253 C PHE A 17 17.871 -1.072 4.564 1.00 0.00 C ATOM 254 O PHE A 17 18.404 -0.083 4.035 1.00 0.00 O ATOM 255 CB PHE A 17 15.727 -1.924 3.681 1.00 0.00 C ATOM 256 CG PHE A 17 14.238 -1.871 3.627 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.468 -2.643 4.464 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.609 -1.043 2.727 1.00 0.00 C ATOM 259 CE1 PHE A 17 12.096 -2.587 4.395 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.249 -0.986 2.656 1.00 0.00 C ATOM 261 CZ PHE A 17 11.492 -1.751 3.484 1.00 0.00 C ATOM 0 H PHE A 17 15.985 0.718 3.844 1.00 0.00 H new ATOM 0 HA PHE A 17 16.122 -1.518 5.770 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.122 -1.586 2.723 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.034 -2.963 3.804 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.943 -3.297 5.180 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.202 -0.428 2.066 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.495 -3.197 5.053 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.773 -0.332 1.941 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.415 -1.703 3.428 1.00 0.00 H new ATOM 271 N PRO A 18 18.589 -2.113 4.992 1.00 0.00 N ATOM 272 CA PRO A 18 19.987 -2.254 4.655 1.00 0.00 C ATOM 273 C PRO A 18 20.120 -2.783 3.211 1.00 0.00 C ATOM 274 O PRO A 18 19.192 -3.417 2.688 1.00 0.00 O ATOM 275 CB PRO A 18 20.506 -3.275 5.674 1.00 0.00 C ATOM 276 CG PRO A 18 19.315 -4.085 6.061 1.00 0.00 C ATOM 277 CD PRO A 18 18.106 -3.208 5.861 1.00 0.00 C ATOM 0 HA PRO A 18 20.545 -1.318 4.694 1.00 0.00 H new ATOM 0 HB2 PRO A 18 21.284 -3.903 5.240 1.00 0.00 H new ATOM 0 HB3 PRO A 18 20.943 -2.779 6.541 1.00 0.00 H new ATOM 0 HG2 PRO A 18 19.245 -4.985 5.450 1.00 0.00 H new ATOM 0 HG3 PRO A 18 19.389 -4.410 7.099 1.00 0.00 H new ATOM 0 HD2 PRO A 18 17.289 -3.757 5.392 1.00 0.00 H new ATOM 0 HD3 PRO A 18 17.730 -2.826 6.810 1.00 0.00 H new ATOM 285 N PRO A 19 21.259 -2.557 2.549 1.00 0.00 N ATOM 286 CA PRO A 19 21.455 -2.960 1.144 1.00 0.00 C ATOM 287 C PRO A 19 21.440 -4.455 0.935 1.00 0.00 C ATOM 288 O PRO A 19 21.157 -4.938 -0.169 1.00 0.00 O ATOM 289 CB PRO A 19 22.823 -2.380 0.784 1.00 0.00 C ATOM 290 CG PRO A 19 23.517 -2.201 2.094 1.00 0.00 C ATOM 291 CD PRO A 19 22.448 -1.875 3.090 1.00 0.00 C ATOM 0 HA PRO A 19 20.641 -2.595 0.518 1.00 0.00 H new ATOM 0 HB2 PRO A 19 23.379 -3.053 0.131 1.00 0.00 H new ATOM 0 HB3 PRO A 19 22.724 -1.432 0.256 1.00 0.00 H new ATOM 0 HG2 PRO A 19 24.051 -3.107 2.379 1.00 0.00 H new ATOM 0 HG3 PRO A 19 24.255 -1.400 2.038 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.702 -2.239 4.086 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.291 -0.800 3.174 1.00 0.00 H new ATOM 299 N ASN A 20 21.678 -5.195 1.974 1.00 0.00 N ATOM 300 CA ASN A 20 21.756 -6.626 1.843 1.00 0.00 C ATOM 301 C ASN A 20 20.449 -7.307 2.276 1.00 0.00 C ATOM 302 O ASN A 20 20.405 -8.522 2.518 1.00 0.00 O ATOM 303 CB ASN A 20 22.974 -7.193 2.596 1.00 0.00 C ATOM 304 CG ASN A 20 24.314 -6.733 2.028 1.00 0.00 C ATOM 305 OD1 ASN A 20 24.852 -5.683 2.422 1.00 0.00 O ATOM 306 ND2 ASN A 20 24.872 -7.502 1.126 1.00 0.00 N ATOM 0 H ASN A 20 21.822 -4.839 2.919 1.00 0.00 H new ATOM 0 HA ASN A 20 21.896 -6.850 0.786 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.913 -6.898 3.643 1.00 0.00 H new ATOM 0 HB3 ASN A 20 22.932 -8.282 2.569 1.00 0.00 H new ATOM 0 HD21 ASN A 20 25.774 -7.246 0.725 1.00 0.00 H new ATOM 0 HD22 ASN A 20 24.404 -8.357 0.825 1.00 0.00 H new ATOM 313 N TYR A 21 19.378 -6.530 2.335 1.00 0.00 N ATOM 314 CA TYR A 21 18.091 -6.999 2.670 1.00 0.00 C ATOM 315 C TYR A 21 17.457 -7.637 1.450 1.00 0.00 C ATOM 316 O TYR A 21 17.811 -7.319 0.294 1.00 0.00 O ATOM 317 CB TYR A 21 17.286 -5.813 3.204 1.00 0.00 C ATOM 318 CG TYR A 21 15.822 -6.002 3.450 1.00 0.00 C ATOM 319 CD1 TYR A 21 15.353 -6.540 4.633 1.00 0.00 C ATOM 320 CD2 TYR A 21 14.913 -5.593 2.510 1.00 0.00 C ATOM 321 CE1 TYR A 21 13.994 -6.664 4.870 1.00 0.00 C ATOM 322 CE2 TYR A 21 13.559 -5.715 2.722 1.00 0.00 C ATOM 323 CZ TYR A 21 13.100 -6.250 3.903 1.00 0.00 C ATOM 324 OH TYR A 21 11.736 -6.351 4.130 1.00 0.00 O ATOM 0 H TYR A 21 19.408 -5.529 2.141 1.00 0.00 H new ATOM 0 HA TYR A 21 18.127 -7.766 3.444 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.743 -5.497 4.142 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.401 -4.989 2.500 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.056 -6.869 5.384 1.00 0.00 H new ATOM 0 HD2 TYR A 21 15.267 -5.166 1.583 1.00 0.00 H new ATOM 0 HE1 TYR A 21 13.638 -7.080 5.801 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.860 -5.392 1.965 1.00 0.00 H new ATOM 0 HH TYR A 21 11.251 -6.137 3.306 1.00 0.00 H new ATOM 334 N ASP A 22 16.580 -8.544 1.718 1.00 0.00 N ATOM 335 CA ASP A 22 15.875 -9.313 0.711 1.00 0.00 C ATOM 336 C ASP A 22 15.036 -8.435 -0.149 1.00 0.00 C ATOM 337 O ASP A 22 14.099 -7.796 0.314 1.00 0.00 O ATOM 338 CB ASP A 22 14.978 -10.396 1.315 1.00 0.00 C ATOM 339 CG ASP A 22 15.709 -11.544 1.937 1.00 0.00 C ATOM 340 OD1 ASP A 22 16.314 -12.350 1.207 1.00 0.00 O1- ATOM 341 OD2 ASP A 22 15.665 -11.679 3.179 1.00 0.00 O ATOM 0 H ASP A 22 16.315 -8.790 2.672 1.00 0.00 H new ATOM 0 HA ASP A 22 16.650 -9.795 0.114 1.00 0.00 H new ATOM 0 HB2 ASP A 22 14.339 -9.939 2.071 1.00 0.00 H new ATOM 0 HB3 ASP A 22 14.322 -10.782 0.534 1.00 0.00 H new ATOM 346 N GLN A 23 15.369 -8.428 -1.393 1.00 0.00 N ATOM 347 CA GLN A 23 14.665 -7.678 -2.407 1.00 0.00 C ATOM 348 C GLN A 23 13.243 -8.142 -2.542 1.00 0.00 C ATOM 349 O GLN A 23 12.338 -7.356 -2.791 1.00 0.00 O ATOM 350 CB GLN A 23 15.351 -7.846 -3.717 1.00 0.00 C ATOM 351 CG GLN A 23 16.640 -7.078 -3.838 1.00 0.00 C ATOM 352 CD GLN A 23 17.210 -7.146 -5.220 1.00 0.00 C ATOM 353 OE1 GLN A 23 18.007 -8.035 -5.540 1.00 0.00 O ATOM 354 NE2 GLN A 23 16.799 -6.226 -6.055 1.00 0.00 N ATOM 0 H GLN A 23 16.162 -8.957 -1.757 1.00 0.00 H new ATOM 0 HA GLN A 23 14.663 -6.630 -2.108 1.00 0.00 H new ATOM 0 HB2 GLN A 23 15.555 -8.905 -3.875 1.00 0.00 H new ATOM 0 HB3 GLN A 23 14.676 -7.529 -4.512 1.00 0.00 H new ATOM 0 HG2 GLN A 23 16.467 -6.036 -3.569 1.00 0.00 H new ATOM 0 HG3 GLN A 23 17.365 -7.474 -3.128 1.00 0.00 H new ATOM 0 HE21 GLN A 23 16.140 -5.512 -5.744 1.00 0.00 H new ATOM 0 HE22 GLN A 23 17.138 -6.223 -7.017 1.00 0.00 H new ATOM 363 N SER A 24 13.058 -9.404 -2.353 1.00 0.00 N ATOM 364 CA SER A 24 11.772 -10.004 -2.418 1.00 0.00 C ATOM 365 C SER A 24 10.901 -9.455 -1.282 1.00 0.00 C ATOM 366 O SER A 24 9.779 -9.002 -1.497 1.00 0.00 O ATOM 367 CB SER A 24 11.970 -11.490 -2.289 1.00 0.00 C ATOM 368 OG SER A 24 12.894 -11.740 -1.229 1.00 0.00 O ATOM 0 H SER A 24 13.812 -10.059 -2.145 1.00 0.00 H new ATOM 0 HA SER A 24 11.267 -9.781 -3.358 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.019 -11.981 -2.084 1.00 0.00 H new ATOM 0 HB3 SER A 24 12.348 -11.903 -3.224 1.00 0.00 H new ATOM 0 HG SER A 24 13.030 -12.706 -1.134 1.00 0.00 H new ATOM 374 N LYS A 25 11.485 -9.429 -0.088 1.00 0.00 N ATOM 375 CA LYS A 25 10.840 -8.917 1.114 1.00 0.00 C ATOM 376 C LYS A 25 10.651 -7.415 1.050 1.00 0.00 C ATOM 377 O LYS A 25 9.806 -6.865 1.732 1.00 0.00 O ATOM 378 CB LYS A 25 11.622 -9.321 2.356 1.00 0.00 C ATOM 379 CG LYS A 25 11.567 -10.807 2.655 1.00 0.00 C ATOM 380 CD LYS A 25 10.155 -11.238 3.007 1.00 0.00 C ATOM 381 CE LYS A 25 10.041 -12.736 3.178 1.00 0.00 C ATOM 382 NZ LYS A 25 8.653 -13.127 3.469 1.00 0.00 N1+ ATOM 0 H LYS A 25 12.433 -9.768 0.073 1.00 0.00 H new ATOM 0 HA LYS A 25 9.848 -9.364 1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.663 -9.023 2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.233 -8.772 3.214 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.918 -11.369 1.790 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.239 -11.041 3.481 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.845 -10.744 3.928 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.471 -10.910 2.224 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.382 -13.236 2.272 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.693 -13.064 3.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.532 -14.143 3.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.439 -12.930 4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.005 -12.585 2.862 1.00 0.00 H new ATOM 396 N PHE A 26 11.456 -6.761 0.247 1.00 0.00 N ATOM 397 CA PHE A 26 11.296 -5.350 -0.032 1.00 0.00 C ATOM 398 C PHE A 26 9.969 -5.157 -0.709 1.00 0.00 C ATOM 399 O PHE A 26 9.172 -4.314 -0.310 1.00 0.00 O ATOM 400 CB PHE A 26 12.440 -4.846 -0.931 1.00 0.00 C ATOM 401 CG PHE A 26 12.273 -3.432 -1.439 1.00 0.00 C ATOM 402 CD1 PHE A 26 12.189 -2.366 -0.562 1.00 0.00 C ATOM 403 CD2 PHE A 26 12.166 -3.182 -2.800 1.00 0.00 C ATOM 404 CE1 PHE A 26 12.011 -1.079 -1.028 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.982 -1.895 -3.269 1.00 0.00 C ATOM 406 CZ PHE A 26 11.905 -0.842 -2.382 1.00 0.00 C ATOM 0 H PHE A 26 12.245 -7.193 -0.234 1.00 0.00 H new ATOM 0 HA PHE A 26 11.329 -4.778 0.895 1.00 0.00 H new ATOM 0 HB2 PHE A 26 13.375 -4.909 -0.374 1.00 0.00 H new ATOM 0 HB3 PHE A 26 12.533 -5.515 -1.786 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.264 -2.543 0.501 1.00 0.00 H new ATOM 0 HD2 PHE A 26 12.227 -4.002 -3.500 1.00 0.00 H new ATOM 0 HE1 PHE A 26 11.955 -0.256 -0.331 1.00 0.00 H new ATOM 0 HE2 PHE A 26 11.899 -1.714 -4.330 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.762 0.165 -2.747 1.00 0.00 H new ATOM 416 N GLU A 27 9.695 -6.024 -1.660 1.00 0.00 N ATOM 417 CA GLU A 27 8.487 -5.951 -2.405 1.00 0.00 C ATOM 418 C GLU A 27 7.348 -6.360 -1.545 1.00 0.00 C ATOM 419 O GLU A 27 6.311 -5.803 -1.634 1.00 0.00 O ATOM 420 CB GLU A 27 8.524 -6.799 -3.659 1.00 0.00 C ATOM 421 CG GLU A 27 9.601 -6.408 -4.631 1.00 0.00 C ATOM 422 CD GLU A 27 9.334 -6.971 -5.984 1.00 0.00 C ATOM 423 OE1 GLU A 27 8.511 -6.378 -6.725 1.00 0.00 O1- ATOM 424 OE2 GLU A 27 9.922 -8.016 -6.341 1.00 0.00 O ATOM 0 H GLU A 27 10.311 -6.792 -1.927 1.00 0.00 H new ATOM 0 HA GLU A 27 8.362 -4.917 -2.726 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.666 -7.842 -3.376 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.557 -6.733 -4.158 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.663 -5.321 -4.692 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.567 -6.763 -4.270 1.00 0.00 H new ATOM 431 N GLU A 28 7.579 -7.307 -0.662 1.00 0.00 N ATOM 432 CA GLU A 28 6.545 -7.768 0.267 1.00 0.00 C ATOM 433 C GLU A 28 6.127 -6.681 1.200 1.00 0.00 C ATOM 434 O GLU A 28 5.016 -6.703 1.736 1.00 0.00 O ATOM 435 CB GLU A 28 6.952 -9.036 0.997 1.00 0.00 C ATOM 436 CG GLU A 28 7.421 -10.123 0.050 1.00 0.00 C ATOM 437 CD GLU A 28 7.522 -11.494 0.688 1.00 0.00 C ATOM 438 OE1 GLU A 28 7.107 -11.667 1.850 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 8.041 -12.428 0.033 1.00 0.00 O ATOM 0 H GLU A 28 8.476 -7.781 -0.560 1.00 0.00 H new ATOM 0 HA GLU A 28 5.670 -8.031 -0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 28 7.749 -8.805 1.704 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.107 -9.404 1.579 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.734 -10.176 -0.795 1.00 0.00 H new ATOM 0 HG3 GLU A 28 8.397 -9.847 -0.350 1.00 0.00 H new ATOM 446 N HIS A 29 6.983 -5.740 1.393 1.00 0.00 N ATOM 447 CA HIS A 29 6.624 -4.616 2.161 1.00 0.00 C ATOM 448 C HIS A 29 5.917 -3.580 1.238 1.00 0.00 C ATOM 449 O HIS A 29 4.888 -3.018 1.605 1.00 0.00 O ATOM 450 CB HIS A 29 7.843 -4.052 2.953 1.00 0.00 C ATOM 451 CG HIS A 29 7.591 -2.824 3.820 1.00 0.00 C ATOM 452 ND1 HIS A 29 8.584 -2.146 4.488 1.00 0.00 N ATOM 453 CD2 HIS A 29 6.469 -2.125 4.045 1.00 0.00 C ATOM 454 CE1 HIS A 29 8.039 -1.059 5.055 1.00 0.00 C ATOM 455 NE2 HIS A 29 6.746 -0.996 4.811 1.00 0.00 N ATOM 0 H HIS A 29 7.935 -5.732 1.027 1.00 0.00 H new ATOM 0 HA HIS A 29 5.909 -4.897 2.934 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.229 -4.846 3.592 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.629 -3.808 2.238 1.00 0.00 H new ATOM 0 HD1 HIS A 29 9.564 -2.422 4.543 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.489 -2.399 3.683 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.588 -0.332 5.635 1.00 0.00 H new ATOM 463 N VAL A 30 6.434 -3.400 0.023 1.00 0.00 N ATOM 464 CA VAL A 30 5.849 -2.444 -0.938 1.00 0.00 C ATOM 465 C VAL A 30 4.421 -2.888 -1.359 1.00 0.00 C ATOM 466 O VAL A 30 3.496 -2.080 -1.370 1.00 0.00 O ATOM 467 CB VAL A 30 6.768 -2.239 -2.191 1.00 0.00 C ATOM 468 CG1 VAL A 30 6.183 -1.217 -3.143 1.00 0.00 C ATOM 469 CG2 VAL A 30 8.153 -1.786 -1.767 1.00 0.00 C ATOM 0 H VAL A 30 7.253 -3.898 -0.325 1.00 0.00 H new ATOM 0 HA VAL A 30 5.773 -1.480 -0.434 1.00 0.00 H new ATOM 0 HB VAL A 30 6.836 -3.199 -2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.845 -1.098 -4.001 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.204 -1.555 -3.483 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.078 -0.261 -2.631 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.777 -1.649 -2.650 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.078 -0.843 -1.226 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.600 -2.541 -1.120 1.00 0.00 H new ATOM 479 N GLU A 31 4.256 -4.186 -1.627 1.00 0.00 N ATOM 480 CA GLU A 31 2.960 -4.809 -1.976 1.00 0.00 C ATOM 481 C GLU A 31 1.958 -4.594 -0.847 1.00 0.00 C ATOM 482 O GLU A 31 0.763 -4.528 -1.076 1.00 0.00 O ATOM 483 CB GLU A 31 3.129 -6.328 -2.164 1.00 0.00 C ATOM 484 CG GLU A 31 4.050 -6.778 -3.293 1.00 0.00 C ATOM 485 CD GLU A 31 3.494 -6.544 -4.663 1.00 0.00 C ATOM 486 OE1 GLU A 31 2.600 -7.315 -5.082 1.00 0.00 O ATOM 487 OE2 GLU A 31 3.970 -5.640 -5.374 1.00 0.00 O1- ATOM 0 H GLU A 31 5.028 -4.852 -1.609 1.00 0.00 H new ATOM 0 HA GLU A 31 2.605 -4.350 -2.899 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.505 -6.747 -1.230 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.144 -6.762 -2.335 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.001 -6.253 -3.203 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.261 -7.841 -3.174 1.00 0.00 H new ATOM 494 N SER A 32 2.460 -4.481 0.373 1.00 0.00 N ATOM 495 CA SER A 32 1.604 -4.284 1.522 1.00 0.00 C ATOM 496 C SER A 32 1.110 -2.831 1.630 1.00 0.00 C ATOM 497 O SER A 32 0.214 -2.528 2.423 1.00 0.00 O ATOM 498 CB SER A 32 2.306 -4.739 2.796 1.00 0.00 C ATOM 499 OG SER A 32 2.606 -6.129 2.720 1.00 0.00 O ATOM 0 H SER A 32 3.456 -4.523 0.588 1.00 0.00 H new ATOM 0 HA SER A 32 0.717 -4.902 1.387 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.224 -4.168 2.938 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.671 -4.543 3.660 1.00 0.00 H new ATOM 0 HG SER A 32 3.354 -6.269 2.102 1.00 0.00 H new ATOM 505 N HIS A 33 1.695 -1.942 0.842 1.00 0.00 N ATOM 506 CA HIS A 33 1.235 -0.558 0.787 1.00 0.00 C ATOM 507 C HIS A 33 0.204 -0.376 -0.286 1.00 0.00 C ATOM 508 O HIS A 33 -0.564 0.600 -0.271 1.00 0.00 O ATOM 509 CB HIS A 33 2.361 0.418 0.596 1.00 0.00 C ATOM 510 CG HIS A 33 3.080 0.766 1.846 1.00 0.00 C ATOM 511 ND1 HIS A 33 2.923 1.962 2.506 1.00 0.00 N ATOM 512 CD2 HIS A 33 3.933 0.057 2.571 1.00 0.00 C ATOM 513 CE1 HIS A 33 3.687 1.935 3.598 1.00 0.00 C ATOM 514 NE2 HIS A 33 4.353 0.785 3.692 1.00 0.00 N ATOM 0 H HIS A 33 2.486 -2.150 0.233 1.00 0.00 H new ATOM 0 HA HIS A 33 0.782 -0.345 1.755 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.073 -0.000 -0.116 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.965 1.331 0.151 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.259 -0.944 2.331 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.757 2.741 4.314 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.016 0.500 4.413 1.00 0.00 H new ATOM 522 N TRP A 34 0.239 -1.264 -1.256 1.00 0.00 N ATOM 523 CA TRP A 34 -0.767 -1.380 -2.231 1.00 0.00 C ATOM 524 C TRP A 34 -2.043 -1.695 -1.510 1.00 0.00 C ATOM 525 O TRP A 34 -2.174 -2.724 -0.839 1.00 0.00 O ATOM 526 CB TRP A 34 -0.374 -2.459 -3.216 1.00 0.00 C ATOM 527 CG TRP A 34 0.673 -2.073 -4.134 1.00 0.00 C ATOM 528 CD1 TRP A 34 1.830 -1.464 -3.865 1.00 0.00 C ATOM 529 CD2 TRP A 34 0.652 -2.329 -5.491 1.00 0.00 C ATOM 530 NE1 TRP A 34 2.515 -1.293 -5.000 1.00 0.00 N ATOM 531 CE2 TRP A 34 1.814 -1.823 -6.032 1.00 0.00 C ATOM 532 CE3 TRP A 34 -0.263 -2.928 -6.282 1.00 0.00 C ATOM 533 CZ2 TRP A 34 2.101 -1.901 -7.387 1.00 0.00 C ATOM 534 CZ3 TRP A 34 -0.016 -3.030 -7.620 1.00 0.00 C ATOM 535 CH2 TRP A 34 1.169 -2.513 -8.173 1.00 0.00 C ATOM 0 H TRP A 34 1.000 -1.934 -1.371 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.903 -0.462 -2.803 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.049 -3.340 -2.662 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.254 -2.750 -3.789 1.00 0.00 H new ATOM 0 HD1 TRP A 34 2.161 -1.157 -2.884 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.423 -0.835 -5.077 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.177 -3.321 -5.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.015 -1.498 -7.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.738 -3.513 -8.261 1.00 0.00 H new ATOM 0 HH2 TRP A 34 1.344 -2.602 -9.235 1.00 0.00 H new ATOM 546 N LYS A 35 -2.939 -0.773 -1.629 1.00 0.00 N ATOM 547 CA LYS A 35 -4.144 -0.713 -0.867 1.00 0.00 C ATOM 548 C LYS A 35 -5.057 -1.845 -1.134 1.00 0.00 C ATOM 549 O LYS A 35 -5.781 -1.877 -2.104 1.00 0.00 O ATOM 550 CB LYS A 35 -4.816 0.654 -0.991 1.00 0.00 C ATOM 551 CG LYS A 35 -3.981 1.830 -0.487 1.00 0.00 C ATOM 552 CD LYS A 35 -3.754 1.745 1.013 1.00 0.00 C ATOM 553 CE LYS A 35 -2.902 2.895 1.534 1.00 0.00 C ATOM 554 NZ LYS A 35 -1.552 2.902 0.939 1.00 0.00 N1+ ATOM 0 H LYS A 35 -2.847 -0.003 -2.292 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.864 -0.827 0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.065 0.826 -2.038 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.756 0.632 -0.439 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.020 1.843 -1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.485 2.766 -0.728 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.716 1.748 1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.269 0.799 1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.398 3.841 1.316 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.819 2.821 2.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.849 3.115 1.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.350 1.969 0.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.504 3.627 0.195 1.00 0.00 H new ATOM 568 N VAL A 36 -4.976 -2.769 -0.270 1.00 0.00 N ATOM 569 CA VAL A 36 -5.736 -3.937 -0.346 1.00 0.00 C ATOM 570 C VAL A 36 -7.000 -3.833 0.501 1.00 0.00 C ATOM 571 O VAL A 36 -6.969 -3.454 1.689 1.00 0.00 O ATOM 572 CB VAL A 36 -4.871 -5.174 0.013 1.00 0.00 C ATOM 573 CG1 VAL A 36 -4.357 -5.137 1.442 1.00 0.00 C ATOM 574 CG2 VAL A 36 -5.563 -6.486 -0.319 1.00 0.00 C ATOM 0 H VAL A 36 -4.356 -2.730 0.539 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.070 -4.069 -1.375 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.991 -5.120 -0.628 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.759 -6.027 1.637 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.742 -4.248 1.585 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.201 -5.109 2.132 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -4.914 -7.319 -0.048 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.496 -6.557 0.240 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.776 -6.525 -1.387 1.00 0.00 H new ATOM 584 N CYS A 37 -8.102 -4.087 -0.141 1.00 0.00 N ATOM 585 CA CYS A 37 -9.381 -4.108 0.465 1.00 0.00 C ATOM 586 C CYS A 37 -9.570 -5.530 0.934 1.00 0.00 C ATOM 587 O CYS A 37 -9.483 -6.421 0.121 1.00 0.00 O ATOM 588 CB CYS A 37 -10.395 -3.783 -0.627 1.00 0.00 C ATOM 589 SG CYS A 37 -12.153 -3.729 -0.146 1.00 0.00 S ATOM 0 H CYS A 37 -8.125 -4.292 -1.140 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.493 -3.402 1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.132 -2.815 -1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.285 -4.522 -1.420 1.00 0.00 H new ATOM 0 HG CYS A 37 -12.887 -4.145 -1.135 1.00 0.00 H new ATOM 594 N PRO A 38 -9.833 -5.772 2.219 1.00 0.00 N ATOM 595 CA PRO A 38 -9.937 -7.140 2.756 1.00 0.00 C ATOM 596 C PRO A 38 -11.027 -7.940 2.039 1.00 0.00 C ATOM 597 O PRO A 38 -10.828 -9.078 1.639 1.00 0.00 O ATOM 598 CB PRO A 38 -10.300 -6.934 4.238 1.00 0.00 C ATOM 599 CG PRO A 38 -10.735 -5.506 4.355 1.00 0.00 C ATOM 600 CD PRO A 38 -10.073 -4.752 3.236 1.00 0.00 C ATOM 0 HA PRO A 38 -9.016 -7.707 2.620 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.097 -7.612 4.544 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.444 -7.137 4.882 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.820 -5.426 4.285 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.447 -5.093 5.322 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -10.713 -3.954 2.859 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.143 -4.287 3.563 1.00 0.00 H new ATOM 608 N MET A 39 -12.129 -7.279 1.796 1.00 0.00 N ATOM 609 CA MET A 39 -13.292 -7.883 1.178 1.00 0.00 C ATOM 610 C MET A 39 -13.158 -8.045 -0.331 1.00 0.00 C ATOM 611 O MET A 39 -13.738 -8.950 -0.906 1.00 0.00 O ATOM 612 CB MET A 39 -14.521 -7.092 1.561 1.00 0.00 C ATOM 613 CG MET A 39 -15.012 -7.413 2.973 1.00 0.00 C ATOM 614 SD MET A 39 -16.034 -6.124 3.704 1.00 0.00 S ATOM 615 CE MET A 39 -14.775 -4.924 4.133 1.00 0.00 C ATOM 0 H MET A 39 -12.250 -6.292 2.023 1.00 0.00 H new ATOM 0 HA MET A 39 -13.386 -8.901 1.557 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.299 -6.027 1.491 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.319 -7.299 0.847 1.00 0.00 H new ATOM 0 HG2 MET A 39 -15.581 -8.342 2.946 1.00 0.00 H new ATOM 0 HG3 MET A 39 -14.149 -7.586 3.616 1.00 0.00 H new ATOM 0 HE1 MET A 39 -15.241 -4.065 4.616 1.00 0.00 H new ATOM 0 HE2 MET A 39 -14.057 -5.378 4.815 1.00 0.00 H new ATOM 0 HE3 MET A 39 -14.261 -4.598 3.229 1.00 0.00 H new ATOM 625 N CYS A 40 -12.373 -7.195 -0.973 1.00 0.00 N ATOM 626 CA CYS A 40 -12.186 -7.328 -2.410 1.00 0.00 C ATOM 627 C CYS A 40 -10.965 -8.175 -2.707 1.00 0.00 C ATOM 628 O CYS A 40 -10.878 -8.829 -3.749 1.00 0.00 O ATOM 629 CB CYS A 40 -12.011 -5.967 -3.050 1.00 0.00 C ATOM 630 SG CYS A 40 -13.440 -5.020 -3.387 1.00 0.00 S ATOM 0 H CYS A 40 -11.867 -6.424 -0.537 1.00 0.00 H new ATOM 0 HA CYS A 40 -13.072 -7.810 -2.822 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.365 -5.375 -2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.476 -6.108 -3.989 1.00 0.00 H new ATOM 0 HG CYS A 40 -13.185 -3.762 -3.183 1.00 0.00 H new ATOM 635 N SER A 41 -10.028 -8.161 -1.768 1.00 0.00 N ATOM 636 CA SER A 41 -8.725 -8.766 -1.900 1.00 0.00 C ATOM 637 C SER A 41 -8.007 -8.221 -3.135 1.00 0.00 C ATOM 638 O SER A 41 -7.210 -8.892 -3.788 1.00 0.00 O ATOM 639 CB SER A 41 -8.759 -10.311 -1.783 1.00 0.00 C ATOM 640 OG SER A 41 -9.690 -10.944 -2.665 1.00 0.00 O ATOM 0 H SER A 41 -10.167 -7.710 -0.864 1.00 0.00 H new ATOM 0 HA SER A 41 -8.117 -8.471 -1.045 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.761 -10.702 -1.984 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.006 -10.581 -0.756 1.00 0.00 H new ATOM 0 HG SER A 41 -9.998 -10.298 -3.334 1.00 0.00 H new ATOM 646 N GLU A 42 -8.287 -6.949 -3.404 1.00 0.00 N ATOM 647 CA GLU A 42 -7.745 -6.232 -4.450 1.00 0.00 C ATOM 648 C GLU A 42 -6.897 -5.203 -3.877 1.00 0.00 C ATOM 649 O GLU A 42 -7.232 -4.579 -2.863 1.00 0.00 O ATOM 650 CB GLU A 42 -8.814 -5.600 -5.305 1.00 0.00 C ATOM 651 CG GLU A 42 -9.493 -6.541 -6.258 1.00 0.00 C ATOM 652 CD GLU A 42 -10.600 -5.862 -7.034 1.00 0.00 C ATOM 653 OE1 GLU A 42 -10.317 -4.929 -7.825 1.00 0.00 O1- ATOM 654 OE2 GLU A 42 -11.774 -6.221 -6.843 1.00 0.00 O ATOM 0 H GLU A 42 -8.938 -6.402 -2.841 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.175 -6.901 -5.095 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.568 -5.158 -4.653 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.369 -4.785 -5.876 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.758 -6.945 -6.954 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.904 -7.385 -5.703 1.00 0.00 H new ATOM 661 N GLN A 43 -5.841 -5.084 -4.496 1.00 0.00 N ATOM 662 CA GLN A 43 -4.785 -4.200 -4.172 1.00 0.00 C ATOM 663 C GLN A 43 -4.796 -3.072 -5.162 1.00 0.00 C ATOM 664 O GLN A 43 -4.827 -3.286 -6.385 1.00 0.00 O ATOM 665 CB GLN A 43 -3.482 -4.954 -4.306 1.00 0.00 C ATOM 666 CG GLN A 43 -3.355 -6.154 -3.400 1.00 0.00 C ATOM 667 CD GLN A 43 -1.967 -6.749 -3.437 1.00 0.00 C ATOM 668 OE1 GLN A 43 -1.676 -7.632 -4.235 1.00 0.00 O ATOM 669 NE2 GLN A 43 -1.092 -6.259 -2.602 1.00 0.00 N ATOM 0 H GLN A 43 -5.641 -5.640 -5.327 1.00 0.00 H new ATOM 0 HA GLN A 43 -4.897 -3.814 -3.159 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.372 -5.282 -5.340 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.659 -4.270 -4.099 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.597 -5.863 -2.378 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.081 -6.910 -3.697 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -1.365 -5.524 -1.950 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.135 -6.611 -2.602 1.00 0.00 H new ATOM 678 N PHE A 44 -4.814 -1.916 -4.649 1.00 0.00 N ATOM 679 CA PHE A 44 -4.772 -0.723 -5.413 1.00 0.00 C ATOM 680 C PHE A 44 -3.377 -0.147 -5.316 1.00 0.00 C ATOM 681 O PHE A 44 -2.683 -0.415 -4.354 1.00 0.00 O ATOM 682 CB PHE A 44 -5.803 0.258 -4.865 1.00 0.00 C ATOM 683 CG PHE A 44 -7.238 -0.173 -5.080 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.902 0.133 -6.255 1.00 0.00 C ATOM 685 CD2 PHE A 44 -7.914 -0.896 -4.110 1.00 0.00 C ATOM 686 CE1 PHE A 44 -9.208 -0.274 -6.460 1.00 0.00 C ATOM 687 CE2 PHE A 44 -9.217 -1.302 -4.305 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.865 -0.991 -5.482 1.00 0.00 C ATOM 0 H PHE A 44 -4.860 -1.755 -3.643 1.00 0.00 H new ATOM 0 HA PHE A 44 -5.007 -0.921 -6.459 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -5.631 0.391 -3.797 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.652 1.229 -5.336 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.393 0.697 -7.023 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -7.412 -1.145 -3.187 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.712 -0.031 -7.384 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -9.729 -1.863 -3.537 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.885 -1.308 -5.638 1.00 0.00 H new ATOM 698 N PRO A 45 -2.936 0.641 -6.291 1.00 0.00 N ATOM 699 CA PRO A 45 -1.584 1.216 -6.279 1.00 0.00 C ATOM 700 C PRO A 45 -1.378 2.168 -5.080 1.00 0.00 C ATOM 701 O PRO A 45 -2.340 2.659 -4.502 1.00 0.00 O ATOM 702 CB PRO A 45 -1.541 2.018 -7.592 1.00 0.00 C ATOM 703 CG PRO A 45 -2.971 2.297 -7.898 1.00 0.00 C ATOM 704 CD PRO A 45 -3.696 1.059 -7.486 1.00 0.00 C ATOM 0 HA PRO A 45 -0.809 0.454 -6.192 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.971 2.940 -7.477 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.067 1.448 -8.391 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -3.331 3.167 -7.349 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.116 2.506 -8.958 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -4.743 1.257 -7.255 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.680 0.298 -8.266 1.00 0.00 H new ATOM 712 N PRO A 46 -0.123 2.439 -4.684 1.00 0.00 N ATOM 713 CA PRO A 46 0.180 3.413 -3.609 1.00 0.00 C ATOM 714 C PRO A 46 -0.265 4.827 -3.997 1.00 0.00 C ATOM 715 O PRO A 46 -0.401 5.710 -3.156 1.00 0.00 O ATOM 716 CB PRO A 46 1.695 3.378 -3.506 1.00 0.00 C ATOM 717 CG PRO A 46 2.106 2.098 -4.137 1.00 0.00 C ATOM 718 CD PRO A 46 1.093 1.786 -5.186 1.00 0.00 C ATOM 0 HA PRO A 46 -0.333 3.166 -2.680 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.143 4.230 -4.018 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.019 3.425 -2.466 1.00 0.00 H new ATOM 0 HG2 PRO A 46 3.100 2.185 -4.575 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.153 1.300 -3.396 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.388 2.178 -6.159 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.953 0.711 -5.304 1.00 0.00 H new ATOM 726 N ASP A 47 -0.508 4.995 -5.279 1.00 0.00 N ATOM 727 CA ASP A 47 -0.969 6.241 -5.865 1.00 0.00 C ATOM 728 C ASP A 47 -2.476 6.431 -5.629 1.00 0.00 C ATOM 729 O ASP A 47 -3.034 7.504 -5.875 1.00 0.00 O ATOM 730 CB ASP A 47 -0.658 6.226 -7.368 1.00 0.00 C ATOM 731 CG ASP A 47 -1.131 7.459 -8.096 1.00 0.00 C ATOM 732 OD1 ASP A 47 -0.554 8.544 -7.886 1.00 0.00 O1- ATOM 733 OD2 ASP A 47 -2.095 7.361 -8.883 1.00 0.00 O ATOM 0 H ASP A 47 -0.388 4.249 -5.964 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.453 7.076 -5.391 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.418 6.123 -7.507 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -1.123 5.348 -7.818 1.00 0.00 H new ATOM 738 N TYR A 48 -3.120 5.405 -5.112 1.00 0.00 N ATOM 739 CA TYR A 48 -4.497 5.421 -4.874 1.00 0.00 C ATOM 740 C TYR A 48 -4.727 6.246 -3.649 1.00 0.00 C ATOM 741 O TYR A 48 -4.115 6.029 -2.592 1.00 0.00 O ATOM 742 CB TYR A 48 -5.022 4.014 -4.691 1.00 0.00 C ATOM 743 CG TYR A 48 -6.400 3.815 -5.229 1.00 0.00 C ATOM 744 CD1 TYR A 48 -6.616 3.841 -6.592 1.00 0.00 C ATOM 745 CD2 TYR A 48 -7.474 3.576 -4.396 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.860 3.639 -7.116 1.00 0.00 C ATOM 747 CE2 TYR A 48 -8.734 3.372 -4.910 1.00 0.00 C ATOM 748 CZ TYR A 48 -8.922 3.405 -6.277 1.00 0.00 C ATOM 749 OH TYR A 48 -10.173 3.189 -6.807 1.00 0.00 O ATOM 0 H TYR A 48 -2.665 4.531 -4.849 1.00 0.00 H new ATOM 0 HA TYR A 48 -5.030 5.850 -5.722 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -4.345 3.316 -5.183 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.017 3.769 -3.629 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.785 4.025 -7.257 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.324 3.549 -3.327 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -8.009 3.663 -8.185 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -9.568 3.188 -4.250 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.814 3.038 -6.081 1.00 0.00 H new ATOM 759 N ASP A 49 -5.570 7.165 -3.822 1.00 0.00 N ATOM 760 CA ASP A 49 -5.881 8.186 -2.900 1.00 0.00 C ATOM 761 C ASP A 49 -6.494 7.595 -1.682 1.00 0.00 C ATOM 762 O ASP A 49 -7.340 6.702 -1.768 1.00 0.00 O ATOM 763 CB ASP A 49 -6.873 9.130 -3.537 1.00 0.00 C ATOM 764 CG ASP A 49 -6.977 10.449 -2.828 1.00 0.00 C ATOM 765 OD1 ASP A 49 -6.231 11.390 -3.178 1.00 0.00 O1- ATOM 766 OD2 ASP A 49 -7.810 10.576 -1.928 1.00 0.00 O ATOM 0 H ASP A 49 -6.113 7.240 -4.682 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.970 8.719 -2.625 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.584 9.304 -4.573 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.855 8.657 -3.555 1.00 0.00 H new ATOM 771 N GLN A 50 -6.087 8.091 -0.574 1.00 0.00 N ATOM 772 CA GLN A 50 -6.590 7.653 0.709 1.00 0.00 C ATOM 773 C GLN A 50 -8.074 7.862 0.811 1.00 0.00 C ATOM 774 O GLN A 50 -8.769 7.003 1.268 1.00 0.00 O ATOM 775 CB GLN A 50 -5.867 8.345 1.868 1.00 0.00 C ATOM 776 CG GLN A 50 -4.455 7.835 2.110 1.00 0.00 C ATOM 777 CD GLN A 50 -4.405 6.532 2.916 1.00 0.00 C ATOM 778 OE1 GLN A 50 -5.452 5.738 2.880 1.00 0.00 O flip ATOM 779 NE2 GLN A 50 -3.431 6.273 3.613 1.00 0.00 N flip ATOM 0 H GLN A 50 -5.383 8.827 -0.513 1.00 0.00 H new ATOM 0 HA GLN A 50 -6.389 6.584 0.784 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.826 9.416 1.669 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.451 8.212 2.778 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.964 7.678 1.149 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.886 8.601 2.637 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.630 6.904 3.625 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.421 5.426 4.181 1.00 0.00 H new ATOM 788 N GLN A 51 -8.559 8.953 0.290 1.00 0.00 N ATOM 789 CA GLN A 51 -9.962 9.254 0.379 1.00 0.00 C ATOM 790 C GLN A 51 -10.739 8.387 -0.579 1.00 0.00 C ATOM 791 O GLN A 51 -11.895 8.057 -0.327 1.00 0.00 O ATOM 792 CB GLN A 51 -10.242 10.734 0.116 1.00 0.00 C ATOM 793 CG GLN A 51 -9.586 11.707 1.099 1.00 0.00 C ATOM 794 CD GLN A 51 -10.065 11.562 2.547 1.00 0.00 C ATOM 795 OE1 GLN A 51 -10.409 10.472 3.019 1.00 0.00 O ATOM 796 NE2 GLN A 51 -10.112 12.662 3.246 1.00 0.00 N ATOM 0 H GLN A 51 -8.003 9.652 -0.203 1.00 0.00 H new ATOM 0 HA GLN A 51 -10.287 9.039 1.397 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.904 10.978 -0.891 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -11.320 10.893 0.138 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.506 11.561 1.070 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -9.779 12.727 0.766 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.821 13.545 2.827 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.440 12.639 4.212 1.00 0.00 H new ATOM 805 N VAL A 52 -10.106 7.980 -1.667 1.00 0.00 N ATOM 806 CA VAL A 52 -10.763 7.112 -2.608 1.00 0.00 C ATOM 807 C VAL A 52 -10.796 5.695 -2.035 1.00 0.00 C ATOM 808 O VAL A 52 -11.813 5.010 -2.092 1.00 0.00 O ATOM 809 CB VAL A 52 -10.049 7.148 -3.989 1.00 0.00 C ATOM 810 CG1 VAL A 52 -10.631 6.160 -4.961 1.00 0.00 C ATOM 811 CG2 VAL A 52 -10.141 8.526 -4.589 1.00 0.00 C ATOM 0 H VAL A 52 -9.150 8.237 -1.912 1.00 0.00 H new ATOM 0 HA VAL A 52 -11.785 7.455 -2.769 1.00 0.00 H new ATOM 0 HB VAL A 52 -9.008 6.879 -3.809 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -10.098 6.225 -5.909 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.533 5.152 -4.558 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.685 6.385 -5.122 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -9.637 8.536 -5.555 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.189 8.795 -4.723 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.664 9.245 -3.923 1.00 0.00 H new ATOM 821 N PHE A 53 -9.710 5.313 -1.403 1.00 0.00 N ATOM 822 CA PHE A 53 -9.577 3.991 -0.841 1.00 0.00 C ATOM 823 C PHE A 53 -10.403 3.832 0.416 1.00 0.00 C ATOM 824 O PHE A 53 -11.120 2.844 0.562 1.00 0.00 O ATOM 825 CB PHE A 53 -8.115 3.650 -0.552 1.00 0.00 C ATOM 826 CG PHE A 53 -7.935 2.285 0.045 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.282 1.146 -0.671 1.00 0.00 C ATOM 828 CD2 PHE A 53 -7.447 2.141 1.330 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.136 -0.107 -0.117 1.00 0.00 C ATOM 830 CE2 PHE A 53 -7.300 0.888 1.890 1.00 0.00 C ATOM 831 CZ PHE A 53 -7.643 -0.236 1.168 1.00 0.00 C ATOM 0 H PHE A 53 -8.895 5.911 -1.265 1.00 0.00 H new ATOM 0 HA PHE A 53 -9.954 3.293 -1.589 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.544 3.713 -1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.702 4.395 0.128 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.671 1.244 -1.674 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.178 3.017 1.901 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.406 -0.985 -0.685 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.916 0.788 2.894 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.527 -1.216 1.606 1.00 0.00 H new ATOM 841 N GLU A 54 -10.335 4.808 1.312 1.00 0.00 N ATOM 842 CA GLU A 54 -11.044 4.685 2.580 1.00 0.00 C ATOM 843 C GLU A 54 -12.539 4.629 2.355 1.00 0.00 C ATOM 844 O GLU A 54 -13.238 3.841 2.990 1.00 0.00 O ATOM 845 CB GLU A 54 -10.693 5.802 3.551 1.00 0.00 C ATOM 846 CG GLU A 54 -9.231 5.845 3.972 1.00 0.00 C ATOM 847 CD GLU A 54 -8.736 4.566 4.605 1.00 0.00 C ATOM 848 OE1 GLU A 54 -9.381 4.070 5.554 1.00 0.00 O1- ATOM 849 OE2 GLU A 54 -7.673 4.063 4.190 1.00 0.00 O ATOM 0 H GLU A 54 -9.810 5.674 1.191 1.00 0.00 H new ATOM 0 HA GLU A 54 -10.719 3.749 3.035 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -10.953 6.757 3.094 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -11.311 5.697 4.443 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.618 6.067 3.098 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.090 6.665 4.676 1.00 0.00 H new ATOM 856 N ARG A 55 -13.017 5.417 1.400 1.00 0.00 N ATOM 857 CA ARG A 55 -14.439 5.425 1.073 1.00 0.00 C ATOM 858 C ARG A 55 -14.829 4.131 0.389 1.00 0.00 C ATOM 859 O ARG A 55 -15.908 3.595 0.641 1.00 0.00 O ATOM 860 CB ARG A 55 -14.840 6.637 0.230 1.00 0.00 C ATOM 861 CG ARG A 55 -15.142 7.932 1.010 1.00 0.00 C ATOM 862 CD ARG A 55 -14.001 8.373 1.917 1.00 0.00 C ATOM 863 NE ARG A 55 -14.219 9.724 2.454 1.00 0.00 N ATOM 864 CZ ARG A 55 -13.677 10.223 3.574 1.00 0.00 C ATOM 865 NH1 ARG A 55 -13.126 9.414 4.479 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -13.759 11.525 3.821 1.00 0.00 N ATOM 0 H ARG A 55 -12.448 6.054 0.842 1.00 0.00 H new ATOM 0 HA ARG A 55 -14.987 5.506 2.011 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.039 6.842 -0.480 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -15.722 6.373 -0.353 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.362 8.731 0.302 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.038 7.784 1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.898 7.667 2.741 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.065 8.351 1.360 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.839 10.338 1.926 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.114 8.406 4.322 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.716 9.803 5.328 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.233 12.141 3.160 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.348 11.910 4.672 1.00 0.00 H new ATOM 880 N HIS A 56 -13.931 3.612 -0.455 1.00 0.00 N ATOM 881 CA HIS A 56 -14.123 2.314 -1.092 1.00 0.00 C ATOM 882 C HIS A 56 -14.344 1.256 -0.027 1.00 0.00 C ATOM 883 O HIS A 56 -15.333 0.559 -0.057 1.00 0.00 O ATOM 884 CB HIS A 56 -12.916 1.951 -2.003 1.00 0.00 C ATOM 885 CG HIS A 56 -12.900 0.529 -2.553 1.00 0.00 C ATOM 886 ND1 HIS A 56 -13.660 0.091 -3.616 1.00 0.00 N ATOM 887 CD2 HIS A 56 -12.165 -0.547 -2.154 1.00 0.00 C ATOM 888 CE1 HIS A 56 -13.372 -1.221 -3.816 1.00 0.00 C ATOM 889 NE2 HIS A 56 -12.467 -1.657 -2.948 1.00 0.00 N ATOM 0 H HIS A 56 -13.060 4.078 -0.711 1.00 0.00 H new ATOM 0 HA HIS A 56 -15.004 2.361 -1.731 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.898 2.645 -2.843 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.998 2.112 -1.438 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -14.320 0.651 -4.155 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -11.453 -0.543 -1.342 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -13.822 -1.832 -4.584 1.00 0.00 H new ATOM 897 N VAL A 57 -13.482 1.234 0.970 1.00 0.00 N ATOM 898 CA VAL A 57 -13.539 0.229 2.020 1.00 0.00 C ATOM 899 C VAL A 57 -14.820 0.394 2.812 1.00 0.00 C ATOM 900 O VAL A 57 -15.509 -0.578 3.127 1.00 0.00 O ATOM 901 CB VAL A 57 -12.298 0.318 2.954 1.00 0.00 C ATOM 902 CG1 VAL A 57 -12.401 -0.650 4.117 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.042 0.026 2.167 1.00 0.00 C ATOM 0 H VAL A 57 -12.724 1.908 1.078 1.00 0.00 H new ATOM 0 HA VAL A 57 -13.529 -0.758 1.558 1.00 0.00 H new ATOM 0 HB VAL A 57 -12.259 1.330 3.358 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -11.516 -0.558 4.746 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -13.290 -0.420 4.705 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -12.472 -1.669 3.737 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.176 0.090 2.826 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.103 -0.977 1.744 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -10.939 0.754 1.362 1.00 0.00 H new ATOM 913 N GLN A 58 -15.171 1.631 3.050 1.00 0.00 N ATOM 914 CA GLN A 58 -16.367 1.968 3.776 1.00 0.00 C ATOM 915 C GLN A 58 -17.645 1.518 3.085 1.00 0.00 C ATOM 916 O GLN A 58 -18.599 1.194 3.746 1.00 0.00 O ATOM 917 CB GLN A 58 -16.404 3.442 4.110 1.00 0.00 C ATOM 918 CG GLN A 58 -15.440 3.828 5.214 1.00 0.00 C ATOM 919 CD GLN A 58 -15.709 3.077 6.506 1.00 0.00 C ATOM 920 OE1 GLN A 58 -16.470 3.529 7.349 1.00 0.00 O ATOM 921 NE2 GLN A 58 -15.110 1.920 6.658 1.00 0.00 N ATOM 0 H GLN A 58 -14.630 2.439 2.743 1.00 0.00 H new ATOM 0 HA GLN A 58 -16.324 1.406 4.709 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -16.170 4.017 3.214 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -17.416 3.715 4.408 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -14.419 3.629 4.887 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.513 4.900 5.398 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -14.481 1.572 5.934 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -15.273 1.368 7.500 1.00 0.00 H new