USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 349 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 63 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 150:sc= 0 USER MOD Single : A 48 MET CE :methyl 158:sc= 0 (180deg=-0.396) USER MOD Single : A 50 ASN : amide:sc= -0.0352 K(o=-0.035,f=-0.66) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -152:sc= 0.0437 (180deg=-0.937) USER MOD Single : A 55 TYR OH : rot 57:sc= 0.0398 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0.00152 USER MOD Single : A 66 MET CE :methyl -172:sc= 0 (180deg=-0.0928) USER MOD ----------------------------------------------------------------- ATOM 98 N VAL A 26 0.652 8.459 9.965 1.00 0.00 N ATOM 99 CA VAL A 26 1.927 8.958 9.408 1.00 0.00 C ATOM 100 C VAL A 26 1.778 10.408 8.915 1.00 0.00 C ATOM 101 O VAL A 26 0.653 10.834 8.628 1.00 0.00 O ATOM 102 CB VAL A 26 2.435 8.050 8.262 1.00 0.00 C ATOM 103 CG1 VAL A 26 2.896 6.688 8.793 1.00 0.00 C ATOM 104 CG2 VAL A 26 1.406 7.825 7.147 1.00 0.00 C ATOM 0 HA VAL A 26 2.666 8.937 10.209 1.00 0.00 H new ATOM 0 HB VAL A 26 3.276 8.591 7.828 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.247 6.074 7.964 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.707 6.831 9.507 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.062 6.189 9.287 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.835 7.179 6.381 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.516 7.353 7.563 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.135 8.783 6.704 1.00 0.00 H new ATOM 114 N PRO A 27 2.874 11.185 8.794 1.00 0.00 N ATOM 115 CA PRO A 27 2.807 12.556 8.285 1.00 0.00 C ATOM 116 C PRO A 27 2.452 12.607 6.789 1.00 0.00 C ATOM 117 O PRO A 27 2.736 11.681 6.026 1.00 0.00 O ATOM 118 CB PRO A 27 4.188 13.161 8.568 1.00 0.00 C ATOM 119 CG PRO A 27 5.116 11.948 8.571 1.00 0.00 C ATOM 120 CD PRO A 27 4.240 10.861 9.190 1.00 0.00 C ATOM 0 HA PRO A 27 2.013 13.121 8.774 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.474 13.883 7.803 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.209 13.684 9.524 1.00 0.00 H new ATOM 0 HG2 PRO A 27 5.440 11.683 7.565 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.016 12.127 9.159 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.528 9.873 8.831 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.341 10.847 10.275 1.00 0.00 H new ATOM 128 N ILE A 28 1.885 13.738 6.355 1.00 0.00 N ATOM 129 CA ILE A 28 1.502 14.016 4.957 1.00 0.00 C ATOM 130 C ILE A 28 2.677 13.913 3.963 1.00 0.00 C ATOM 131 O ILE A 28 2.481 13.591 2.790 1.00 0.00 O ATOM 132 CB ILE A 28 0.786 15.390 4.882 1.00 0.00 C ATOM 133 CG1 ILE A 28 0.206 15.732 3.493 1.00 0.00 C ATOM 134 CG2 ILE A 28 1.705 16.548 5.318 1.00 0.00 C ATOM 135 CD1 ILE A 28 -0.862 14.744 3.008 1.00 0.00 C ATOM 0 H ILE A 28 1.671 14.513 6.983 1.00 0.00 H new ATOM 0 HA ILE A 28 0.809 13.236 4.642 1.00 0.00 H new ATOM 0 HB ILE A 28 -0.047 15.284 5.577 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.226 16.732 3.526 1.00 0.00 H new ATOM 0 HG13 ILE A 28 1.019 15.760 2.767 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.161 17.490 5.249 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.027 16.389 6.347 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.578 16.585 4.666 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.222 15.050 2.026 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.430 13.745 2.941 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.694 14.733 3.712 1.00 0.00 H new ATOM 147 N GLY A 29 3.908 14.131 4.437 1.00 0.00 N ATOM 148 CA GLY A 29 5.136 14.093 3.637 1.00 0.00 C ATOM 149 C GLY A 29 5.738 12.697 3.404 1.00 0.00 C ATOM 150 O GLY A 29 6.809 12.610 2.796 1.00 0.00 O ATOM 0 H GLY A 29 4.082 14.345 5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.930 14.546 2.667 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.886 14.715 4.126 1.00 0.00 H new ATOM 154 N TRP A 30 5.113 11.609 3.880 1.00 0.00 N ATOM 155 CA TRP A 30 5.574 10.240 3.631 1.00 0.00 C ATOM 156 C TRP A 30 5.472 9.870 2.134 1.00 0.00 C ATOM 157 O TRP A 30 4.653 10.427 1.396 1.00 0.00 O ATOM 158 CB TRP A 30 4.770 9.274 4.520 1.00 0.00 C ATOM 159 CG TRP A 30 5.417 7.937 4.707 1.00 0.00 C ATOM 160 CD1 TRP A 30 5.371 6.917 3.825 1.00 0.00 C ATOM 161 CD2 TRP A 30 6.258 7.474 5.806 1.00 0.00 C ATOM 162 NE1 TRP A 30 6.187 5.889 4.254 1.00 0.00 N ATOM 163 CE2 TRP A 30 6.767 6.184 5.471 1.00 0.00 C ATOM 164 CE3 TRP A 30 6.660 8.025 7.038 1.00 0.00 C ATOM 165 CZ2 TRP A 30 7.666 5.496 6.299 1.00 0.00 C ATOM 166 CZ3 TRP A 30 7.542 7.333 7.893 1.00 0.00 C ATOM 167 CH2 TRP A 30 8.051 6.075 7.521 1.00 0.00 C ATOM 0 H TRP A 30 4.269 11.658 4.451 1.00 0.00 H new ATOM 0 HA TRP A 30 6.630 10.162 3.890 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.621 9.734 5.497 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.782 9.130 4.082 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.784 6.906 2.919 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.341 5.023 3.738 1.00 0.00 H new ATOM 0 HE3 TRP A 30 6.286 8.994 7.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 8.057 4.534 6.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 7.828 7.771 8.838 1.00 0.00 H new ATOM 0 HH2 TRP A 30 8.737 5.555 8.173 1.00 0.00 H new ATOM 178 N SER A 31 6.282 8.909 1.678 1.00 0.00 N ATOM 179 CA SER A 31 6.257 8.364 0.308 1.00 0.00 C ATOM 180 C SER A 31 5.036 7.452 0.078 1.00 0.00 C ATOM 181 O SER A 31 5.118 6.221 0.093 1.00 0.00 O ATOM 182 CB SER A 31 7.583 7.652 0.013 1.00 0.00 C ATOM 183 OG SER A 31 7.723 7.371 -1.373 1.00 0.00 O ATOM 0 H SER A 31 6.994 8.474 2.264 1.00 0.00 H new ATOM 0 HA SER A 31 6.150 9.188 -0.397 1.00 0.00 H new ATOM 0 HB2 SER A 31 8.414 8.274 0.345 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.633 6.723 0.581 1.00 0.00 H new ATOM 0 HG SER A 31 8.578 6.919 -1.530 1.00 0.00 H new ATOM 189 N GLU A 32 3.865 8.068 -0.075 1.00 0.00 N ATOM 190 CA GLU A 32 2.583 7.411 -0.376 1.00 0.00 C ATOM 191 C GLU A 32 2.433 7.014 -1.867 1.00 0.00 C ATOM 192 O GLU A 32 3.071 7.625 -2.735 1.00 0.00 O ATOM 193 CB GLU A 32 1.424 8.324 0.073 1.00 0.00 C ATOM 194 CG GLU A 32 1.386 9.705 -0.610 1.00 0.00 C ATOM 195 CD GLU A 32 0.130 10.521 -0.231 1.00 0.00 C ATOM 196 OE1 GLU A 32 -0.330 10.465 0.936 1.00 0.00 O ATOM 197 OE2 GLU A 32 -0.402 11.252 -1.103 1.00 0.00 O ATOM 0 H GLU A 32 3.774 9.080 0.010 1.00 0.00 H new ATOM 0 HA GLU A 32 2.556 6.475 0.182 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.481 7.812 -0.121 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.492 8.469 1.151 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.278 10.268 -0.333 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.416 9.572 -1.691 1.00 0.00 H new ATOM 204 N PRO A 33 1.570 6.029 -2.198 1.00 0.00 N ATOM 205 CA PRO A 33 1.187 5.728 -3.581 1.00 0.00 C ATOM 206 C PRO A 33 0.242 6.789 -4.178 1.00 0.00 C ATOM 207 O PRO A 33 -0.230 7.697 -3.487 1.00 0.00 O ATOM 208 CB PRO A 33 0.523 4.350 -3.510 1.00 0.00 C ATOM 209 CG PRO A 33 -0.105 4.325 -2.118 1.00 0.00 C ATOM 210 CD PRO A 33 0.906 5.106 -1.280 1.00 0.00 C ATOM 0 HA PRO A 33 2.052 5.735 -4.244 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.228 4.226 -4.291 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.250 3.548 -3.636 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.088 4.795 -2.109 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -0.235 3.307 -1.751 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.409 5.648 -0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.627 4.434 -0.814 1.00 0.00 H new ATOM 218 N VAL A 34 -0.071 6.648 -5.472 1.00 0.00 N ATOM 219 CA VAL A 34 -1.015 7.498 -6.222 1.00 0.00 C ATOM 220 C VAL A 34 -2.067 6.649 -6.939 1.00 0.00 C ATOM 221 O VAL A 34 -1.749 5.621 -7.545 1.00 0.00 O ATOM 222 CB VAL A 34 -0.265 8.452 -7.173 1.00 0.00 C ATOM 223 CG1 VAL A 34 0.489 7.735 -8.299 1.00 0.00 C ATOM 224 CG2 VAL A 34 -1.200 9.495 -7.795 1.00 0.00 C ATOM 0 H VAL A 34 0.339 5.914 -6.050 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.554 8.127 -5.514 1.00 0.00 H new ATOM 0 HB VAL A 34 0.470 8.945 -6.537 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.992 8.471 -8.927 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.228 7.059 -7.869 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.216 7.164 -8.903 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.630 10.146 -8.458 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.980 8.990 -8.365 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.656 10.092 -7.005 1.00 0.00 H new ATOM 234 N LYS A 35 -3.334 7.066 -6.847 1.00 0.00 N ATOM 235 CA LYS A 35 -4.477 6.401 -7.485 1.00 0.00 C ATOM 236 C LYS A 35 -4.665 6.901 -8.925 1.00 0.00 C ATOM 237 O LYS A 35 -4.589 8.103 -9.184 1.00 0.00 O ATOM 238 CB LYS A 35 -5.737 6.643 -6.633 1.00 0.00 C ATOM 239 CG LYS A 35 -6.808 5.568 -6.884 1.00 0.00 C ATOM 240 CD LYS A 35 -8.202 5.970 -6.381 1.00 0.00 C ATOM 241 CE LYS A 35 -8.241 6.097 -4.850 1.00 0.00 C ATOM 242 NZ LYS A 35 -9.560 6.587 -4.367 1.00 0.00 N ATOM 0 H LYS A 35 -3.600 7.894 -6.315 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.291 5.328 -7.542 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.467 6.648 -5.577 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.148 7.626 -6.862 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.861 5.360 -7.953 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.506 4.642 -6.394 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.492 6.919 -6.832 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.933 5.228 -6.703 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.027 5.128 -4.400 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.458 6.781 -4.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.545 6.659 -3.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.753 7.523 -4.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.305 5.922 -4.657 1.00 0.00 H new ATOM 256 N GLY A 36 -4.967 5.995 -9.854 1.00 0.00 N ATOM 257 CA GLY A 36 -5.236 6.289 -11.269 1.00 0.00 C ATOM 258 C GLY A 36 -6.682 6.703 -11.601 1.00 0.00 C ATOM 259 O GLY A 36 -6.973 6.990 -12.762 1.00 0.00 O ATOM 0 H GLY A 36 -5.035 5.000 -9.639 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.566 7.087 -11.589 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.985 5.407 -11.859 1.00 0.00 H new ATOM 263 N LEU A 37 -7.589 6.723 -10.610 1.00 0.00 N ATOM 264 CA LEU A 37 -9.028 7.056 -10.716 1.00 0.00 C ATOM 265 C LEU A 37 -9.812 6.235 -11.776 1.00 0.00 C ATOM 266 O LEU A 37 -10.900 6.634 -12.203 1.00 0.00 O ATOM 267 CB LEU A 37 -9.208 8.595 -10.869 1.00 0.00 C ATOM 268 CG LEU A 37 -9.160 9.457 -9.592 1.00 0.00 C ATOM 269 CD1 LEU A 37 -10.279 9.108 -8.606 1.00 0.00 C ATOM 270 CD2 LEU A 37 -7.819 9.400 -8.865 1.00 0.00 C ATOM 0 H LEU A 37 -7.325 6.493 -9.652 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.492 6.746 -9.780 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -8.434 8.957 -11.546 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.166 8.773 -11.357 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.304 10.476 -9.952 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -10.199 9.744 -7.725 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -11.246 9.268 -9.082 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.189 8.063 -8.309 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -7.860 10.030 -7.977 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -7.608 8.372 -8.571 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -7.030 9.757 -9.528 1.00 0.00 H new ATOM 282 N CYS A 38 -9.285 5.083 -12.203 1.00 0.00 N ATOM 283 CA CYS A 38 -9.920 4.231 -13.216 1.00 0.00 C ATOM 284 C CYS A 38 -11.179 3.500 -12.703 1.00 0.00 C ATOM 285 O CYS A 38 -11.478 3.475 -11.505 1.00 0.00 O ATOM 286 CB CYS A 38 -8.894 3.261 -13.828 1.00 0.00 C ATOM 287 SG CYS A 38 -8.212 1.932 -12.792 1.00 0.00 S ATOM 0 H CYS A 38 -8.401 4.713 -11.854 1.00 0.00 H new ATOM 0 HA CYS A 38 -10.278 4.892 -14.005 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -9.359 2.795 -14.697 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.057 3.855 -14.194 1.00 0.00 H new ATOM 292 N LYS A 39 -11.916 2.875 -13.632 1.00 0.00 N ATOM 293 CA LYS A 39 -13.199 2.177 -13.395 1.00 0.00 C ATOM 294 C LYS A 39 -13.077 0.817 -12.675 1.00 0.00 C ATOM 295 O LYS A 39 -14.091 0.148 -12.465 1.00 0.00 O ATOM 296 CB LYS A 39 -13.973 2.056 -14.727 1.00 0.00 C ATOM 297 CG LYS A 39 -14.367 3.440 -15.280 1.00 0.00 C ATOM 298 CD LYS A 39 -15.390 3.374 -16.425 1.00 0.00 C ATOM 299 CE LYS A 39 -14.809 2.744 -17.698 1.00 0.00 C ATOM 300 NZ LYS A 39 -15.801 2.746 -18.805 1.00 0.00 N ATOM 0 H LYS A 39 -11.628 2.837 -14.610 1.00 0.00 H new ATOM 0 HA LYS A 39 -13.761 2.793 -12.693 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -13.359 1.532 -15.459 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -14.870 1.455 -14.575 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -14.778 4.042 -14.470 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -13.471 3.950 -15.633 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -16.256 2.797 -16.101 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -15.743 4.380 -16.650 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -13.919 3.293 -18.004 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -14.496 1.721 -17.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -15.378 2.314 -19.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -16.640 2.201 -18.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -16.080 3.725 -19.019 1.00 0.00 H new ATOM 314 N ALA A 40 -11.870 0.413 -12.273 1.00 0.00 N ATOM 315 CA ALA A 40 -11.582 -0.808 -11.514 1.00 0.00 C ATOM 316 C ALA A 40 -10.980 -0.505 -10.126 1.00 0.00 C ATOM 317 O ALA A 40 -10.334 0.526 -9.917 1.00 0.00 O ATOM 318 CB ALA A 40 -10.648 -1.685 -12.359 1.00 0.00 C ATOM 0 H ALA A 40 -11.028 0.952 -12.476 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.513 -1.339 -11.318 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -10.418 -2.601 -11.815 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.137 -1.935 -13.301 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.725 -1.143 -12.562 1.00 0.00 H new ATOM 324 N ARG A 41 -11.168 -1.435 -9.179 1.00 0.00 N ATOM 325 CA ARG A 41 -10.689 -1.372 -7.787 1.00 0.00 C ATOM 326 C ARG A 41 -9.845 -2.605 -7.458 1.00 0.00 C ATOM 327 O ARG A 41 -10.366 -3.644 -7.048 1.00 0.00 O ATOM 328 CB ARG A 41 -11.870 -1.197 -6.815 1.00 0.00 C ATOM 329 CG ARG A 41 -12.609 0.128 -7.016 1.00 0.00 C ATOM 330 CD ARG A 41 -13.705 0.271 -5.954 1.00 0.00 C ATOM 331 NE ARG A 41 -14.138 1.672 -5.817 1.00 0.00 N ATOM 332 CZ ARG A 41 -15.056 2.321 -6.511 1.00 0.00 C ATOM 333 NH1 ARG A 41 -15.721 1.760 -7.482 1.00 0.00 N ATOM 334 NH2 ARG A 41 -15.325 3.566 -6.241 1.00 0.00 N ATOM 0 H ARG A 41 -11.683 -2.294 -9.370 1.00 0.00 H new ATOM 0 HA ARG A 41 -10.047 -0.499 -7.670 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.570 -2.022 -6.948 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.503 -1.252 -5.790 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.909 0.961 -6.946 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -13.048 0.164 -8.013 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -14.559 -0.351 -6.223 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -13.335 -0.093 -4.995 1.00 0.00 H new ATOM 0 HE ARG A 41 -13.667 2.212 -5.091 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -15.540 0.787 -7.729 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -16.422 2.294 -7.995 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -14.826 4.044 -5.491 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -16.035 4.063 -6.780 1.00 0.00 H new ATOM 348 N PHE A 42 -8.540 -2.495 -7.689 1.00 0.00 N ATOM 349 CA PHE A 42 -7.542 -3.515 -7.357 1.00 0.00 C ATOM 350 C PHE A 42 -7.235 -3.536 -5.847 1.00 0.00 C ATOM 351 O PHE A 42 -7.639 -2.639 -5.100 1.00 0.00 O ATOM 352 CB PHE A 42 -6.266 -3.249 -8.180 1.00 0.00 C ATOM 353 CG PHE A 42 -6.497 -2.991 -9.663 1.00 0.00 C ATOM 354 CD1 PHE A 42 -7.221 -3.913 -10.445 1.00 0.00 C ATOM 355 CD2 PHE A 42 -6.005 -1.815 -10.261 1.00 0.00 C ATOM 356 CE1 PHE A 42 -7.461 -3.654 -11.806 1.00 0.00 C ATOM 357 CE2 PHE A 42 -6.245 -1.553 -11.621 1.00 0.00 C ATOM 358 CZ PHE A 42 -6.974 -2.473 -12.393 1.00 0.00 C ATOM 0 H PHE A 42 -8.132 -1.669 -8.126 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.940 -4.498 -7.609 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.750 -2.389 -7.753 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.600 -4.105 -8.075 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -7.593 -4.823 -9.997 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -5.439 -1.109 -9.671 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -8.019 -4.362 -12.400 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.870 -0.646 -12.072 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.160 -2.273 -13.438 1.00 0.00 H new ATOM 368 N THR A 43 -6.468 -4.537 -5.407 1.00 0.00 N ATOM 369 CA THR A 43 -5.996 -4.699 -4.020 1.00 0.00 C ATOM 370 C THR A 43 -4.476 -4.834 -4.028 1.00 0.00 C ATOM 371 O THR A 43 -3.945 -5.798 -4.588 1.00 0.00 O ATOM 372 CB THR A 43 -6.639 -5.918 -3.332 1.00 0.00 C ATOM 373 OG1 THR A 43 -8.047 -5.871 -3.458 1.00 0.00 O ATOM 374 CG2 THR A 43 -6.327 -5.951 -1.836 1.00 0.00 C ATOM 0 H THR A 43 -6.145 -5.284 -6.022 1.00 0.00 H new ATOM 0 HA THR A 43 -6.291 -3.819 -3.449 1.00 0.00 H new ATOM 0 HB THR A 43 -6.227 -6.802 -3.820 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.441 -6.653 -3.018 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.797 -6.825 -1.385 1.00 0.00 H new ATOM 0 HG22 THR A 43 -5.248 -6.004 -1.690 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.713 -5.047 -1.364 1.00 0.00 H new ATOM 382 N ARG A 44 -3.764 -3.854 -3.464 1.00 0.00 N ATOM 383 CA ARG A 44 -2.293 -3.814 -3.339 1.00 0.00 C ATOM 384 C ARG A 44 -1.879 -3.707 -1.877 1.00 0.00 C ATOM 385 O ARG A 44 -2.650 -3.244 -1.042 1.00 0.00 O ATOM 386 CB ARG A 44 -1.718 -2.612 -4.111 1.00 0.00 C ATOM 387 CG ARG A 44 -1.806 -2.660 -5.642 1.00 0.00 C ATOM 388 CD ARG A 44 -1.027 -3.815 -6.294 1.00 0.00 C ATOM 389 NE ARG A 44 -1.728 -5.103 -6.183 1.00 0.00 N ATOM 390 CZ ARG A 44 -1.375 -6.278 -6.660 1.00 0.00 C ATOM 391 NH1 ARG A 44 -0.302 -6.449 -7.379 1.00 0.00 N ATOM 392 NH2 ARG A 44 -2.123 -7.310 -6.404 1.00 0.00 N ATOM 0 H ARG A 44 -4.210 -3.029 -3.063 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.899 -4.739 -3.759 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.232 -1.713 -3.770 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.669 -2.503 -3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.854 -2.739 -5.930 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.435 -1.717 -6.044 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.859 -3.587 -7.346 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.046 -3.897 -5.825 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.607 -5.083 -5.666 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.301 -5.655 -7.592 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.065 -7.377 -7.729 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.967 -7.201 -5.842 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -1.866 -8.229 -6.765 1.00 0.00 H new ATOM 406 N TYR A 45 -0.635 -4.070 -1.589 1.00 0.00 N ATOM 407 CA TYR A 45 -0.060 -4.025 -0.249 1.00 0.00 C ATOM 408 C TYR A 45 1.149 -3.089 -0.219 1.00 0.00 C ATOM 409 O TYR A 45 1.915 -3.004 -1.178 1.00 0.00 O ATOM 410 CB TYR A 45 0.263 -5.452 0.209 1.00 0.00 C ATOM 411 CG TYR A 45 -0.972 -6.329 0.335 1.00 0.00 C ATOM 412 CD1 TYR A 45 -1.501 -6.977 -0.798 1.00 0.00 C ATOM 413 CD2 TYR A 45 -1.604 -6.481 1.583 1.00 0.00 C ATOM 414 CE1 TYR A 45 -2.648 -7.785 -0.685 1.00 0.00 C ATOM 415 CE2 TYR A 45 -2.743 -7.304 1.705 1.00 0.00 C ATOM 416 CZ TYR A 45 -3.270 -7.956 0.569 1.00 0.00 C ATOM 417 OH TYR A 45 -4.371 -8.749 0.673 1.00 0.00 O ATOM 0 H TYR A 45 0.017 -4.411 -2.295 1.00 0.00 H new ATOM 0 HA TYR A 45 -0.777 -3.612 0.460 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.955 -5.907 -0.500 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.773 -5.412 1.171 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.024 -6.853 -1.759 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.216 -5.966 2.450 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -3.052 -8.274 -1.559 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.213 -7.436 2.669 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.678 -8.762 1.604 1.00 0.00 H new ATOM 427 N TYR A 46 1.299 -2.360 0.882 1.00 0.00 N ATOM 428 CA TYR A 46 2.313 -1.324 1.073 1.00 0.00 C ATOM 429 C TYR A 46 2.806 -1.326 2.529 1.00 0.00 C ATOM 430 O TYR A 46 2.221 -1.978 3.395 1.00 0.00 O ATOM 431 CB TYR A 46 1.716 0.047 0.689 1.00 0.00 C ATOM 432 CG TYR A 46 1.409 0.257 -0.788 1.00 0.00 C ATOM 433 CD1 TYR A 46 2.398 0.789 -1.640 1.00 0.00 C ATOM 434 CD2 TYR A 46 0.128 -0.026 -1.304 1.00 0.00 C ATOM 435 CE1 TYR A 46 2.100 1.061 -2.990 1.00 0.00 C ATOM 436 CE2 TYR A 46 -0.181 0.255 -2.652 1.00 0.00 C ATOM 437 CZ TYR A 46 0.804 0.813 -3.493 1.00 0.00 C ATOM 438 OH TYR A 46 0.507 1.112 -4.788 1.00 0.00 O ATOM 0 H TYR A 46 0.697 -2.477 1.697 1.00 0.00 H new ATOM 0 HA TYR A 46 3.171 -1.525 0.432 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.795 0.190 1.254 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.410 0.824 1.009 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.388 0.989 -1.257 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.623 -0.462 -0.662 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.864 1.460 -3.641 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -1.167 0.044 -3.038 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.180 0.495 -5.117 1.00 0.00 H new ATOM 448 N CYS A 47 3.863 -0.569 2.816 1.00 0.00 N ATOM 449 CA CYS A 47 4.387 -0.353 4.165 1.00 0.00 C ATOM 450 C CYS A 47 4.749 1.125 4.379 1.00 0.00 C ATOM 451 O CYS A 47 5.220 1.799 3.460 1.00 0.00 O ATOM 452 CB CYS A 47 5.604 -1.262 4.365 1.00 0.00 C ATOM 453 SG CYS A 47 6.389 -1.105 5.989 1.00 0.00 S ATOM 0 H CYS A 47 4.394 -0.075 2.098 1.00 0.00 H new ATOM 0 HA CYS A 47 3.626 -0.603 4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.297 -2.298 4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.341 -1.038 3.594 1.00 0.00 H new ATOM 458 N MET A 48 4.541 1.622 5.603 1.00 0.00 N ATOM 459 CA MET A 48 4.885 2.992 6.015 1.00 0.00 C ATOM 460 C MET A 48 5.535 2.981 7.414 1.00 0.00 C ATOM 461 O MET A 48 4.919 3.364 8.410 1.00 0.00 O ATOM 462 CB MET A 48 3.653 3.915 5.941 1.00 0.00 C ATOM 463 CG MET A 48 2.949 3.961 4.578 1.00 0.00 C ATOM 464 SD MET A 48 1.505 5.054 4.582 1.00 0.00 S ATOM 465 CE MET A 48 1.803 6.002 3.070 1.00 0.00 C ATOM 0 H MET A 48 4.120 1.073 6.353 1.00 0.00 H new ATOM 0 HA MET A 48 5.619 3.399 5.320 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.933 3.593 6.693 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.961 4.926 6.207 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.655 4.299 3.819 1.00 0.00 H new ATOM 0 HG3 MET A 48 2.638 2.954 4.299 1.00 0.00 H new ATOM 0 HE1 MET A 48 0.863 6.424 2.714 1.00 0.00 H new ATOM 0 HE2 MET A 48 2.507 6.808 3.279 1.00 0.00 H new ATOM 0 HE3 MET A 48 2.219 5.346 2.305 1.00 0.00 H new ATOM 475 N GLY A 49 6.778 2.491 7.490 1.00 0.00 N ATOM 476 CA GLY A 49 7.615 2.448 8.698 1.00 0.00 C ATOM 477 C GLY A 49 7.814 1.025 9.230 1.00 0.00 C ATOM 478 O GLY A 49 8.496 0.217 8.600 1.00 0.00 O ATOM 0 H GLY A 49 7.250 2.096 6.676 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.587 2.888 8.477 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.157 3.061 9.474 1.00 0.00 H new ATOM 482 N ASN A 50 7.202 0.705 10.373 1.00 0.00 N ATOM 483 CA ASN A 50 7.254 -0.606 11.042 1.00 0.00 C ATOM 484 C ASN A 50 5.870 -1.302 11.029 1.00 0.00 C ATOM 485 O ASN A 50 5.468 -1.960 11.990 1.00 0.00 O ATOM 486 CB ASN A 50 7.867 -0.401 12.446 1.00 0.00 C ATOM 487 CG ASN A 50 8.251 -1.691 13.166 1.00 0.00 C ATOM 488 OD1 ASN A 50 8.357 -2.768 12.600 1.00 0.00 O ATOM 489 ND2 ASN A 50 8.528 -1.614 14.449 1.00 0.00 N ATOM 0 H ASN A 50 6.631 1.379 10.883 1.00 0.00 H new ATOM 0 HA ASN A 50 7.898 -1.300 10.502 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.754 0.226 12.353 1.00 0.00 H new ATOM 0 HB3 ASN A 50 7.154 0.146 13.063 1.00 0.00 H new ATOM 0 HD21 ASN A 50 8.827 -2.447 14.957 1.00 0.00 H new ATOM 0 HD22 ASN A 50 8.444 -0.722 14.936 1.00 0.00 H new ATOM 496 N CYS A 51 5.105 -1.086 9.951 1.00 0.00 N ATOM 497 CA CYS A 51 3.734 -1.573 9.775 1.00 0.00 C ATOM 498 C CYS A 51 3.305 -1.624 8.295 1.00 0.00 C ATOM 499 O CYS A 51 2.998 -0.600 7.669 1.00 0.00 O ATOM 500 CB CYS A 51 2.763 -0.738 10.628 1.00 0.00 C ATOM 501 SG CYS A 51 3.171 1.019 10.834 1.00 0.00 S ATOM 0 H CYS A 51 5.437 -0.548 9.150 1.00 0.00 H new ATOM 0 HA CYS A 51 3.702 -2.605 10.125 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.771 -0.808 10.182 1.00 0.00 H new ATOM 0 HB3 CYS A 51 2.701 -1.192 11.617 1.00 0.00 H new ATOM 0 HG CYS A 51 2.266 1.591 11.571 1.00 0.00 H new ATOM 506 N CYS A 52 3.265 -2.843 7.752 1.00 0.00 N ATOM 507 CA CYS A 52 2.589 -3.172 6.494 1.00 0.00 C ATOM 508 C CYS A 52 1.058 -3.006 6.594 1.00 0.00 C ATOM 509 O CYS A 52 0.476 -3.062 7.682 1.00 0.00 O ATOM 510 CB CYS A 52 2.922 -4.617 6.094 1.00 0.00 C ATOM 511 SG CYS A 52 4.439 -4.853 5.134 1.00 0.00 S ATOM 0 H CYS A 52 3.713 -3.650 8.186 1.00 0.00 H new ATOM 0 HA CYS A 52 2.948 -2.476 5.736 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.995 -5.215 7.002 1.00 0.00 H new ATOM 0 HB3 CYS A 52 2.087 -5.014 5.517 1.00 0.00 H new ATOM 516 N LYS A 53 0.409 -2.815 5.439 1.00 0.00 N ATOM 517 CA LYS A 53 -1.038 -2.592 5.257 1.00 0.00 C ATOM 518 C LYS A 53 -1.470 -2.859 3.808 1.00 0.00 C ATOM 519 O LYS A 53 -0.665 -3.249 2.961 1.00 0.00 O ATOM 520 CB LYS A 53 -1.449 -1.182 5.756 1.00 0.00 C ATOM 521 CG LYS A 53 -0.425 -0.084 5.475 1.00 0.00 C ATOM 522 CD LYS A 53 -0.949 1.276 5.967 1.00 0.00 C ATOM 523 CE LYS A 53 0.189 2.265 6.241 1.00 0.00 C ATOM 524 NZ LYS A 53 0.961 1.891 7.461 1.00 0.00 N ATOM 0 H LYS A 53 0.907 -2.811 4.549 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.575 -3.313 5.873 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -2.394 -0.907 5.289 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -1.626 -1.229 6.830 1.00 0.00 H new ATOM 0 HG2 LYS A 53 0.516 -0.320 5.972 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -0.218 -0.036 4.406 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -1.623 1.696 5.220 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.531 1.132 6.877 1.00 0.00 H new ATOM 0 HE2 LYS A 53 0.859 2.297 5.382 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -0.221 3.268 6.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 1.371 2.746 7.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.327 1.432 8.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 1.724 1.234 7.201 1.00 0.00 H new ATOM 538 N VAL A 54 -2.758 -2.664 3.538 1.00 0.00 N ATOM 539 CA VAL A 54 -3.451 -2.924 2.269 1.00 0.00 C ATOM 540 C VAL A 54 -4.194 -1.672 1.789 1.00 0.00 C ATOM 541 O VAL A 54 -4.685 -0.878 2.595 1.00 0.00 O ATOM 542 CB VAL A 54 -4.379 -4.146 2.428 1.00 0.00 C ATOM 543 CG1 VAL A 54 -5.613 -3.885 3.298 1.00 0.00 C ATOM 544 CG2 VAL A 54 -4.856 -4.675 1.077 1.00 0.00 C ATOM 0 H VAL A 54 -3.393 -2.295 4.246 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.723 -3.163 1.494 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.759 -4.887 2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -6.213 -4.793 3.360 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -5.297 -3.590 4.299 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.208 -3.086 2.855 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.507 -5.535 1.232 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.407 -3.893 0.554 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -3.995 -4.975 0.479 1.00 0.00 H new ATOM 554 N TYR A 55 -4.265 -1.496 0.471 1.00 0.00 N ATOM 555 CA TYR A 55 -4.870 -0.367 -0.235 1.00 0.00 C ATOM 556 C TYR A 55 -5.811 -0.885 -1.334 1.00 0.00 C ATOM 557 O TYR A 55 -5.500 -1.851 -2.036 1.00 0.00 O ATOM 558 CB TYR A 55 -3.764 0.538 -0.810 1.00 0.00 C ATOM 559 CG TYR A 55 -3.087 1.440 0.215 1.00 0.00 C ATOM 560 CD1 TYR A 55 -2.204 0.909 1.181 1.00 0.00 C ATOM 561 CD2 TYR A 55 -3.361 2.824 0.214 1.00 0.00 C ATOM 562 CE1 TYR A 55 -1.627 1.745 2.157 1.00 0.00 C ATOM 563 CE2 TYR A 55 -2.778 3.666 1.181 1.00 0.00 C ATOM 564 CZ TYR A 55 -1.918 3.124 2.162 1.00 0.00 C ATOM 565 OH TYR A 55 -1.378 3.920 3.124 1.00 0.00 O ATOM 0 H TYR A 55 -3.876 -2.183 -0.175 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.464 0.229 0.458 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.006 -0.090 -1.279 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.193 1.160 -1.595 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.970 -0.145 1.171 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.021 3.240 -0.532 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.963 1.330 2.900 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -2.988 4.725 1.172 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.401 3.844 3.101 1.00 0.00 H new ATOM 575 N GLU A 56 -6.973 -0.247 -1.465 1.00 0.00 N ATOM 576 CA GLU A 56 -8.112 -0.702 -2.274 1.00 0.00 C ATOM 577 C GLU A 56 -8.550 0.401 -3.249 1.00 0.00 C ATOM 578 O GLU A 56 -9.030 1.459 -2.831 1.00 0.00 O ATOM 579 CB GLU A 56 -9.279 -1.119 -1.361 1.00 0.00 C ATOM 580 CG GLU A 56 -8.947 -2.300 -0.437 1.00 0.00 C ATOM 581 CD GLU A 56 -10.169 -2.675 0.422 1.00 0.00 C ATOM 582 OE1 GLU A 56 -10.382 -2.051 1.492 1.00 0.00 O ATOM 583 OE2 GLU A 56 -10.932 -3.596 0.039 1.00 0.00 O ATOM 0 H GLU A 56 -7.158 0.638 -0.993 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.805 -1.570 -2.858 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -9.576 -0.265 -0.752 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.137 -1.383 -1.980 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -8.637 -3.159 -1.032 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -8.108 -2.040 0.208 1.00 0.00 H new ATOM 590 N GLY A 57 -8.349 0.186 -4.552 1.00 0.00 N ATOM 591 CA GLY A 57 -8.591 1.188 -5.595 1.00 0.00 C ATOM 592 C GLY A 57 -7.760 0.958 -6.859 1.00 0.00 C ATOM 593 O GLY A 57 -7.111 -0.075 -7.020 1.00 0.00 O ATOM 0 H GLY A 57 -8.008 -0.703 -4.918 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -9.649 1.181 -5.858 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.368 2.178 -5.197 1.00 0.00 H new ATOM 597 N CYS A 58 -7.783 1.922 -7.774 1.00 0.00 N ATOM 598 CA CYS A 58 -6.972 1.915 -8.994 1.00 0.00 C ATOM 599 C CYS A 58 -5.482 2.190 -8.678 1.00 0.00 C ATOM 600 O CYS A 58 -4.989 3.302 -8.876 1.00 0.00 O ATOM 601 CB CYS A 58 -7.570 2.920 -9.992 1.00 0.00 C ATOM 602 SG CYS A 58 -6.808 2.843 -11.634 1.00 0.00 S ATOM 0 H CYS A 58 -8.376 2.747 -7.690 1.00 0.00 H new ATOM 0 HA CYS A 58 -6.996 0.926 -9.452 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -8.640 2.734 -10.087 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -7.456 3.928 -9.594 1.00 0.00 H new ATOM 607 N TYR A 59 -4.769 1.181 -8.168 1.00 0.00 N ATOM 608 CA TYR A 59 -3.357 1.237 -7.763 1.00 0.00 C ATOM 609 C TYR A 59 -2.531 0.116 -8.415 1.00 0.00 C ATOM 610 O TYR A 59 -2.994 -1.020 -8.528 1.00 0.00 O ATOM 611 CB TYR A 59 -3.259 1.116 -6.235 1.00 0.00 C ATOM 612 CG TYR A 59 -3.878 2.253 -5.445 1.00 0.00 C ATOM 613 CD1 TYR A 59 -3.176 3.464 -5.285 1.00 0.00 C ATOM 614 CD2 TYR A 59 -5.138 2.087 -4.837 1.00 0.00 C ATOM 615 CE1 TYR A 59 -3.720 4.497 -4.498 1.00 0.00 C ATOM 616 CE2 TYR A 59 -5.687 3.117 -4.049 1.00 0.00 C ATOM 617 CZ TYR A 59 -4.969 4.320 -3.864 1.00 0.00 C ATOM 618 OH TYR A 59 -5.480 5.314 -3.088 1.00 0.00 O ATOM 0 H TYR A 59 -5.178 0.259 -8.018 1.00 0.00 H new ATOM 0 HA TYR A 59 -2.951 2.192 -8.096 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.737 0.185 -5.931 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.207 1.039 -5.962 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -2.219 3.600 -5.767 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -5.685 1.166 -4.976 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -3.181 5.426 -4.379 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -6.655 2.988 -3.587 1.00 0.00 H new ATOM 0 HH TYR A 59 -6.346 5.034 -2.726 1.00 0.00 H new ATOM 628 N THR A 60 -1.290 0.424 -8.806 1.00 0.00 N ATOM 629 CA THR A 60 -0.392 -0.478 -9.565 1.00 0.00 C ATOM 630 C THR A 60 1.054 -0.544 -9.041 1.00 0.00 C ATOM 631 O THR A 60 1.830 -1.384 -9.501 1.00 0.00 O ATOM 632 CB THR A 60 -0.360 -0.078 -11.052 1.00 0.00 C ATOM 633 OG1 THR A 60 0.022 1.279 -11.181 1.00 0.00 O ATOM 634 CG2 THR A 60 -1.717 -0.248 -11.740 1.00 0.00 C ATOM 0 H THR A 60 -0.864 1.328 -8.603 1.00 0.00 H new ATOM 0 HA THR A 60 -0.818 -1.472 -9.429 1.00 0.00 H new ATOM 0 HB THR A 60 0.359 -0.742 -11.532 1.00 0.00 H new ATOM 0 HG1 THR A 60 0.041 1.525 -12.130 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.635 0.049 -12.786 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.026 -1.292 -11.682 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.458 0.378 -11.243 1.00 0.00 H new ATOM 642 N GLY A 61 1.432 0.295 -8.066 1.00 0.00 N ATOM 643 CA GLY A 61 2.817 0.450 -7.588 1.00 0.00 C ATOM 644 C GLY A 61 3.214 -0.410 -6.377 1.00 0.00 C ATOM 645 O GLY A 61 4.367 -0.348 -5.942 1.00 0.00 O ATOM 0 H GLY A 61 0.771 0.898 -7.576 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.492 0.216 -8.411 1.00 0.00 H new ATOM 0 HA3 GLY A 61 2.977 1.497 -7.332 1.00 0.00 H new ATOM 649 N GLY A 62 2.285 -1.190 -5.815 1.00 0.00 N ATOM 650 CA GLY A 62 2.454 -1.918 -4.550 1.00 0.00 C ATOM 651 C GLY A 62 2.780 -3.406 -4.697 1.00 0.00 C ATOM 652 O GLY A 62 2.769 -3.975 -5.792 1.00 0.00 O ATOM 0 H GLY A 62 1.369 -1.337 -6.238 1.00 0.00 H new ATOM 0 HA2 GLY A 62 3.251 -1.442 -3.978 1.00 0.00 H new ATOM 0 HA3 GLY A 62 1.539 -1.818 -3.966 1.00 0.00 H new ATOM 656 N TYR A 63 3.047 -4.040 -3.557 1.00 0.00 N ATOM 657 CA TYR A 63 3.273 -5.478 -3.409 1.00 0.00 C ATOM 658 C TYR A 63 1.986 -6.290 -3.643 1.00 0.00 C ATOM 659 O TYR A 63 0.869 -5.791 -3.475 1.00 0.00 O ATOM 660 CB TYR A 63 3.835 -5.747 -2.003 1.00 0.00 C ATOM 661 CG TYR A 63 5.217 -5.168 -1.747 1.00 0.00 C ATOM 662 CD1 TYR A 63 6.365 -5.932 -2.039 1.00 0.00 C ATOM 663 CD2 TYR A 63 5.358 -3.875 -1.207 1.00 0.00 C ATOM 664 CE1 TYR A 63 7.647 -5.413 -1.772 1.00 0.00 C ATOM 665 CE2 TYR A 63 6.638 -3.350 -0.941 1.00 0.00 C ATOM 666 CZ TYR A 63 7.787 -4.120 -1.222 1.00 0.00 C ATOM 667 OH TYR A 63 9.029 -3.622 -0.969 1.00 0.00 O ATOM 0 H TYR A 63 3.115 -3.543 -2.669 1.00 0.00 H new ATOM 0 HA TYR A 63 3.989 -5.799 -4.166 1.00 0.00 H new ATOM 0 HB2 TYR A 63 3.143 -5.338 -1.266 1.00 0.00 H new ATOM 0 HB3 TYR A 63 3.872 -6.824 -1.842 1.00 0.00 H new ATOM 0 HD1 TYR A 63 6.261 -6.918 -2.468 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.480 -3.283 -0.996 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.524 -6.005 -1.988 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.740 -2.360 -0.523 1.00 0.00 H new ATOM 0 HH TYR A 63 8.950 -2.721 -0.593 1.00 0.00 H new ATOM 677 N SER A 64 2.146 -7.567 -4.004 1.00 0.00 N ATOM 678 CA SER A 64 1.046 -8.500 -4.292 1.00 0.00 C ATOM 679 C SER A 64 0.368 -9.078 -3.040 1.00 0.00 C ATOM 680 O SER A 64 -0.831 -9.363 -3.082 1.00 0.00 O ATOM 681 CB SER A 64 1.572 -9.654 -5.155 1.00 0.00 C ATOM 682 OG SER A 64 2.666 -10.293 -4.513 1.00 0.00 O ATOM 0 H SER A 64 3.067 -7.994 -4.107 1.00 0.00 H new ATOM 0 HA SER A 64 0.286 -7.921 -4.817 1.00 0.00 H new ATOM 0 HB2 SER A 64 0.775 -10.376 -5.334 1.00 0.00 H new ATOM 0 HB3 SER A 64 1.884 -9.276 -6.129 1.00 0.00 H new ATOM 0 HG SER A 64 2.990 -11.028 -5.074 1.00 0.00 H new ATOM 688 N ARG A 65 1.105 -9.226 -1.927 1.00 0.00 N ATOM 689 CA ARG A 65 0.625 -9.674 -0.605 1.00 0.00 C ATOM 690 C ARG A 65 1.305 -8.900 0.526 1.00 0.00 C ATOM 691 O ARG A 65 2.420 -8.403 0.360 1.00 0.00 O ATOM 692 CB ARG A 65 0.898 -11.181 -0.425 1.00 0.00 C ATOM 693 CG ARG A 65 0.152 -12.061 -1.438 1.00 0.00 C ATOM 694 CD ARG A 65 0.216 -13.568 -1.122 1.00 0.00 C ATOM 695 NE ARG A 65 1.265 -14.267 -1.896 1.00 0.00 N ATOM 696 CZ ARG A 65 2.566 -14.311 -1.668 1.00 0.00 C ATOM 697 NH1 ARG A 65 3.107 -13.801 -0.604 1.00 0.00 N ATOM 698 NH2 ARG A 65 3.372 -14.874 -2.519 1.00 0.00 N ATOM 0 H ARG A 65 2.105 -9.026 -1.923 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.447 -9.484 -0.560 1.00 0.00 H new ATOM 0 HB2 ARG A 65 1.969 -11.362 -0.517 1.00 0.00 H new ATOM 0 HB3 ARG A 65 0.610 -11.477 0.584 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -0.892 -11.751 -1.474 1.00 0.00 H new ATOM 0 HG3 ARG A 65 0.569 -11.890 -2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 65 0.404 -13.705 -0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -0.752 -14.022 -1.336 1.00 0.00 H new ATOM 0 HE ARG A 65 0.941 -14.783 -2.714 1.00 0.00 H new ATOM 0 HH11 ARG A 65 2.523 -13.344 0.096 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.116 -13.857 -0.468 1.00 0.00 H new ATOM 0 HH21 ARG A 65 3.002 -15.288 -3.374 1.00 0.00 H new ATOM 0 HH22 ARG A 65 4.374 -14.901 -2.331 1.00 0.00 H new ATOM 712 N MET A 66 0.687 -8.892 1.709 1.00 0.00 N ATOM 713 CA MET A 66 1.265 -8.303 2.929 1.00 0.00 C ATOM 714 C MET A 66 2.560 -9.015 3.367 1.00 0.00 C ATOM 715 O MET A 66 3.485 -8.383 3.875 1.00 0.00 O ATOM 716 CB MET A 66 0.218 -8.328 4.056 1.00 0.00 C ATOM 717 CG MET A 66 0.509 -7.242 5.098 1.00 0.00 C ATOM 718 SD MET A 66 -0.648 -7.155 6.496 1.00 0.00 S ATOM 719 CE MET A 66 -2.181 -6.667 5.653 1.00 0.00 C ATOM 0 H MET A 66 -0.238 -9.297 1.853 1.00 0.00 H new ATOM 0 HA MET A 66 1.539 -7.271 2.708 1.00 0.00 H new ATOM 0 HB2 MET A 66 -0.777 -8.178 3.637 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.218 -9.307 4.536 1.00 0.00 H new ATOM 0 HG2 MET A 66 1.513 -7.403 5.491 1.00 0.00 H new ATOM 0 HG3 MET A 66 0.515 -6.275 4.595 1.00 0.00 H new ATOM 0 HE1 MET A 66 -2.946 -6.436 6.394 1.00 0.00 H new ATOM 0 HE2 MET A 66 -1.994 -5.787 5.038 1.00 0.00 H new ATOM 0 HE3 MET A 66 -2.525 -7.485 5.020 1.00 0.00 H new ATOM 729 N GLY A 67 2.659 -10.324 3.109 1.00 0.00 N ATOM 730 CA GLY A 67 3.868 -11.113 3.361 1.00 0.00 C ATOM 731 C GLY A 67 5.083 -10.665 2.539 1.00 0.00 C ATOM 732 O GLY A 67 6.212 -10.811 3.005 1.00 0.00 O ATOM 0 H GLY A 67 1.893 -10.870 2.715 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.116 -11.052 4.421 1.00 0.00 H new ATOM 0 HA3 GLY A 67 3.659 -12.160 3.142 1.00 0.00 H new ATOM 736 N GLU A 68 4.884 -10.095 1.342 1.00 0.00 N ATOM 737 CA GLU A 68 5.989 -9.579 0.518 1.00 0.00 C ATOM 738 C GLU A 68 6.564 -8.252 1.050 1.00 0.00 C ATOM 739 O GLU A 68 7.785 -8.132 1.189 1.00 0.00 O ATOM 740 CB GLU A 68 5.561 -9.440 -0.950 1.00 0.00 C ATOM 741 CG GLU A 68 5.071 -10.747 -1.595 1.00 0.00 C ATOM 742 CD GLU A 68 6.086 -11.904 -1.487 1.00 0.00 C ATOM 743 OE1 GLU A 68 7.250 -11.746 -1.928 1.00 0.00 O ATOM 744 OE2 GLU A 68 5.714 -12.988 -0.972 1.00 0.00 O ATOM 0 H GLU A 68 3.963 -9.979 0.920 1.00 0.00 H new ATOM 0 HA GLU A 68 6.792 -10.314 0.580 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.766 -8.697 -1.015 1.00 0.00 H new ATOM 0 HB3 GLU A 68 6.403 -9.058 -1.527 1.00 0.00 H new ATOM 0 HG2 GLU A 68 4.137 -11.048 -1.122 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.851 -10.564 -2.647 1.00 0.00 H new ATOM 751 N CYS A 69 5.725 -7.266 1.409 1.00 0.00 N ATOM 752 CA CYS A 69 6.215 -6.007 2.000 1.00 0.00 C ATOM 753 C CYS A 69 6.935 -6.231 3.345 1.00 0.00 C ATOM 754 O CYS A 69 7.915 -5.547 3.650 1.00 0.00 O ATOM 755 CB CYS A 69 5.087 -4.965 2.108 1.00 0.00 C ATOM 756 SG CYS A 69 3.726 -5.286 3.265 1.00 0.00 S ATOM 0 H CYS A 69 4.712 -7.314 1.302 1.00 0.00 H new ATOM 0 HA CYS A 69 6.965 -5.603 1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 69 5.540 -4.013 2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 69 4.656 -4.838 1.115 1.00 0.00 H new ATOM 761 N ALA A 70 6.511 -7.243 4.115 1.00 0.00 N ATOM 762 CA ALA A 70 7.113 -7.644 5.387 1.00 0.00 C ATOM 763 C ALA A 70 8.541 -8.227 5.272 1.00 0.00 C ATOM 764 O ALA A 70 9.212 -8.391 6.294 1.00 0.00 O ATOM 765 CB ALA A 70 6.158 -8.634 6.066 1.00 0.00 C ATOM 0 H ALA A 70 5.712 -7.822 3.857 1.00 0.00 H new ATOM 0 HA ALA A 70 7.246 -6.745 5.989 1.00 0.00 H new ATOM 0 HB1 ALA A 70 6.581 -8.952 7.019 1.00 0.00 H new ATOM 0 HB2 ALA A 70 5.196 -8.151 6.239 1.00 0.00 H new ATOM 0 HB3 ALA A 70 6.018 -9.503 5.423 1.00 0.00 H new ATOM 771 N ARG A 71 9.035 -8.523 4.056 1.00 0.00 N ATOM 772 CA ARG A 71 10.448 -8.889 3.805 1.00 0.00 C ATOM 773 C ARG A 71 11.371 -7.668 3.752 1.00 0.00 C ATOM 774 O ARG A 71 12.520 -7.738 4.190 1.00 0.00 O ATOM 775 CB ARG A 71 10.589 -9.691 2.497 1.00 0.00 C ATOM 776 CG ARG A 71 9.655 -10.907 2.448 1.00 0.00 C ATOM 777 CD ARG A 71 10.044 -11.911 1.353 1.00 0.00 C ATOM 778 NE ARG A 71 11.271 -12.661 1.698 1.00 0.00 N ATOM 779 CZ ARG A 71 11.373 -13.726 2.475 1.00 0.00 C ATOM 780 NH1 ARG A 71 10.337 -14.269 3.050 1.00 0.00 N ATOM 781 NH2 ARG A 71 12.534 -14.273 2.696 1.00 0.00 N ATOM 0 H ARG A 71 8.463 -8.516 3.211 1.00 0.00 H new ATOM 0 HA ARG A 71 10.755 -9.508 4.648 1.00 0.00 H new ATOM 0 HB2 ARG A 71 10.375 -9.039 1.650 1.00 0.00 H new ATOM 0 HB3 ARG A 71 11.621 -10.025 2.389 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.668 -11.408 3.416 1.00 0.00 H new ATOM 0 HG3 ARG A 71 8.633 -10.568 2.278 1.00 0.00 H new ATOM 0 HD2 ARG A 71 9.224 -12.611 1.195 1.00 0.00 H new ATOM 0 HD3 ARG A 71 10.196 -11.381 0.413 1.00 0.00 H new ATOM 0 HE ARG A 71 12.140 -12.317 1.289 1.00 0.00 H new ATOM 0 HH11 ARG A 71 9.408 -13.872 2.907 1.00 0.00 H new ATOM 0 HH12 ARG A 71 10.455 -15.091 3.643 1.00 0.00 H new ATOM 0 HH21 ARG A 71 13.373 -13.880 2.269 1.00 0.00 H new ATOM 0 HH22 ARG A 71 12.605 -15.094 3.297 1.00 0.00 H new ATOM 795 N ASN A 72 10.871 -6.560 3.200 1.00 0.00 N ATOM 796 CA ASN A 72 11.592 -5.291 3.054 1.00 0.00 C ATOM 797 C ASN A 72 11.508 -4.432 4.329 1.00 0.00 C ATOM 798 O ASN A 72 12.538 -3.982 4.836 1.00 0.00 O ATOM 799 CB ASN A 72 11.058 -4.542 1.817 1.00 0.00 C ATOM 800 CG ASN A 72 11.688 -5.061 0.534 1.00 0.00 C ATOM 801 OD1 ASN A 72 12.685 -4.538 0.053 1.00 0.00 O ATOM 802 ND2 ASN A 72 11.164 -6.117 -0.047 1.00 0.00 N ATOM 0 H ASN A 72 9.921 -6.519 2.830 1.00 0.00 H new ATOM 0 HA ASN A 72 12.651 -5.503 2.905 1.00 0.00 H new ATOM 0 HB2 ASN A 72 9.975 -4.654 1.763 1.00 0.00 H new ATOM 0 HB3 ASN A 72 11.264 -3.476 1.919 1.00 0.00 H new ATOM 0 HD21 ASN A 72 11.588 -6.496 -0.894 1.00 0.00 H new ATOM 0 HD22 ASN A 72 10.333 -6.557 0.349 1.00 0.00 H new ATOM 809 N CYS A 73 10.300 -4.214 4.859 1.00 0.00 N ATOM 810 CA CYS A 73 10.101 -3.570 6.161 1.00 0.00 C ATOM 811 C CYS A 73 10.544 -4.468 7.342 1.00 0.00 C ATOM 812 O CYS A 73 10.631 -5.691 7.186 1.00 0.00 O ATOM 813 CB CYS A 73 8.628 -3.146 6.280 1.00 0.00 C ATOM 814 SG CYS A 73 8.341 -1.499 5.592 1.00 0.00 S ATOM 0 H CYS A 73 9.431 -4.480 4.396 1.00 0.00 H new ATOM 0 HA CYS A 73 10.738 -2.687 6.218 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.999 -3.870 5.762 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.331 -3.158 7.329 1.00 0.00 H new