USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0261 X(o=-0.026,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 120:sc= -3.17 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -35:sc= -1.86! USER MOD Single : A 35 ASN : amide:sc= -1.94! C(o=-1.9!,f=-4.8!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl -130:sc= 0 (180deg=-1.41!) USER MOD Single : A 43 ASN : amide:sc= -0.226 K(o=-0.23,f=-2.3!) USER MOD Single : A 46 MET CE :methyl 143:sc= -0.219 (180deg=-3.83!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -16.6! C(o=-17!,f=-17!) USER MOD Single : A 49 MET CE :methyl -118:sc= -0.0308 (180deg=-0.344) USER MOD Single : A 56 ASN : amide:sc= -4.35 K(o=-4.3,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 3.743 12.140 1.766 1.00 0.00 N ATOM 67 CA LEU A 8 2.631 11.262 1.443 1.00 0.00 C ATOM 68 C LEU A 8 1.334 12.074 1.431 1.00 0.00 C ATOM 69 O LEU A 8 1.301 13.206 1.911 1.00 0.00 O ATOM 70 CB LEU A 8 2.599 10.065 2.394 1.00 0.00 C ATOM 71 CG LEU A 8 3.036 8.724 1.800 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.493 8.780 1.335 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.794 7.582 2.788 1.00 0.00 C ATOM 0 HA LEU A 8 2.754 10.842 0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.239 10.287 3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.584 9.957 2.776 1.00 0.00 H new ATOM 0 HG LEU A 8 2.424 8.524 0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.779 7.815 0.917 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.602 9.552 0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.137 9.013 2.183 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.113 6.640 2.341 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.364 7.763 3.699 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.732 7.528 3.029 1.00 0.00 H new ATOM 85 N ASP A 9 0.296 11.463 0.878 1.00 0.00 N ATOM 86 CA ASP A 9 -1.000 12.115 0.798 1.00 0.00 C ATOM 87 C ASP A 9 -2.077 11.165 1.325 1.00 0.00 C ATOM 88 O ASP A 9 -2.620 10.357 0.573 1.00 0.00 O ATOM 89 CB ASP A 9 -1.350 12.470 -0.649 1.00 0.00 C ATOM 90 CG ASP A 9 -2.634 13.283 -0.823 1.00 0.00 C ATOM 91 OD1 ASP A 9 -3.531 13.118 0.032 1.00 0.00 O ATOM 92 OD2 ASP A 9 -2.689 14.052 -1.806 1.00 0.00 O ATOM 0 H ASP A 9 0.326 10.524 0.481 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.956 13.027 1.393 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.521 13.031 -1.080 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.442 11.547 -1.222 1.00 0.00 H new ATOM 97 N GLU A 10 -2.354 11.292 2.615 1.00 0.00 N ATOM 98 CA GLU A 10 -3.357 10.455 3.251 1.00 0.00 C ATOM 99 C GLU A 10 -4.638 10.434 2.416 1.00 0.00 C ATOM 100 O GLU A 10 -5.198 9.369 2.159 1.00 0.00 O ATOM 101 CB GLU A 10 -3.640 10.928 4.678 1.00 0.00 C ATOM 102 CG GLU A 10 -2.814 10.134 5.693 1.00 0.00 C ATOM 103 CD GLU A 10 -3.688 9.128 6.444 1.00 0.00 C ATOM 104 OE1 GLU A 10 -4.489 9.589 7.286 1.00 0.00 O ATOM 105 OE2 GLU A 10 -3.535 7.920 6.159 1.00 0.00 O ATOM 0 H GLU A 10 -1.901 11.962 3.237 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.969 9.438 3.310 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.408 11.989 4.766 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.701 10.814 4.899 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.008 9.609 5.180 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.348 10.818 6.403 1.00 0.00 H new ATOM 112 N SER A 11 -5.066 11.622 2.015 1.00 0.00 N ATOM 113 CA SER A 11 -6.271 11.753 1.215 1.00 0.00 C ATOM 114 C SER A 11 -6.283 10.695 0.110 1.00 0.00 C ATOM 115 O SER A 11 -7.326 10.116 -0.189 1.00 0.00 O ATOM 116 CB SER A 11 -6.381 13.154 0.610 1.00 0.00 C ATOM 117 OG SER A 11 -7.682 13.709 0.780 1.00 0.00 O ATOM 0 H SER A 11 -4.599 12.503 2.230 1.00 0.00 H new ATOM 0 HA SER A 11 -7.132 11.599 1.866 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.644 13.809 1.075 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.142 13.110 -0.453 1.00 0.00 H new ATOM 0 HG SER A 11 -7.710 14.604 0.382 1.00 0.00 H new ATOM 123 N VAL A 12 -5.111 10.475 -0.467 1.00 0.00 N ATOM 124 CA VAL A 12 -4.973 9.497 -1.533 1.00 0.00 C ATOM 125 C VAL A 12 -5.090 8.089 -0.945 1.00 0.00 C ATOM 126 O VAL A 12 -5.789 7.239 -1.495 1.00 0.00 O ATOM 127 CB VAL A 12 -3.660 9.724 -2.285 1.00 0.00 C ATOM 128 CG1 VAL A 12 -3.327 8.528 -3.180 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.710 11.019 -3.097 1.00 0.00 C ATOM 0 H VAL A 12 -4.248 10.957 -0.216 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.774 9.612 -2.263 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.864 9.822 -1.547 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.389 8.715 -3.703 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.228 7.632 -2.568 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.126 8.384 -3.907 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.764 11.156 -3.622 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.522 10.963 -3.822 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.879 11.862 -2.427 1.00 0.00 H new ATOM 139 N ILE A 13 -4.394 7.886 0.164 1.00 0.00 N ATOM 140 CA ILE A 13 -4.411 6.595 0.832 1.00 0.00 C ATOM 141 C ILE A 13 -5.849 6.247 1.222 1.00 0.00 C ATOM 142 O ILE A 13 -6.331 5.156 0.919 1.00 0.00 O ATOM 143 CB ILE A 13 -3.436 6.589 2.011 1.00 0.00 C ATOM 144 CG1 ILE A 13 -2.016 6.922 1.549 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.497 5.260 2.766 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.238 7.651 2.647 1.00 0.00 C ATOM 0 H ILE A 13 -3.815 8.593 0.617 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.064 5.812 0.157 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.739 7.369 2.709 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.494 6.005 1.277 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.057 7.543 0.654 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.794 5.282 3.599 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.506 5.104 3.147 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.234 4.446 2.091 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.232 7.876 2.292 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.749 8.580 2.900 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.177 7.017 3.532 1.00 0.00 H new ATOM 158 N ILE A 14 -6.494 7.193 1.888 1.00 0.00 N ATOM 159 CA ILE A 14 -7.867 7.000 2.322 1.00 0.00 C ATOM 160 C ILE A 14 -8.694 6.455 1.156 1.00 0.00 C ATOM 161 O ILE A 14 -9.423 5.476 1.311 1.00 0.00 O ATOM 162 CB ILE A 14 -8.426 8.292 2.922 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.902 8.508 4.343 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.955 8.305 2.867 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.759 9.526 4.356 1.00 0.00 C ATOM 0 H ILE A 14 -6.091 8.096 2.138 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.914 6.259 3.120 1.00 0.00 H new ATOM 0 HB ILE A 14 -8.075 9.129 2.319 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.712 8.856 4.984 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.555 7.560 4.755 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.327 9.234 3.300 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.282 8.231 1.830 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.347 7.459 3.432 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.404 9.662 5.378 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.941 9.163 3.733 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.116 10.479 3.966 1.00 0.00 H new ATOM 177 N GLN A 15 -8.554 7.113 0.014 1.00 0.00 N ATOM 178 CA GLN A 15 -9.279 6.706 -1.177 1.00 0.00 C ATOM 179 C GLN A 15 -9.061 5.216 -1.449 1.00 0.00 C ATOM 180 O GLN A 15 -10.009 4.433 -1.434 1.00 0.00 O ATOM 181 CB GLN A 15 -8.867 7.550 -2.385 1.00 0.00 C ATOM 182 CG GLN A 15 -9.095 9.039 -2.117 1.00 0.00 C ATOM 183 CD GLN A 15 -10.062 9.639 -3.140 1.00 0.00 C ATOM 184 OE1 GLN A 15 -11.212 9.246 -3.250 1.00 0.00 O ATOM 185 NE2 GLN A 15 -9.533 10.609 -3.880 1.00 0.00 N ATOM 0 H GLN A 15 -7.949 7.925 -0.111 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.343 6.872 -1.005 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.816 7.375 -2.614 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.439 7.243 -3.260 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.494 9.174 -1.112 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.143 9.569 -2.156 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.563 10.889 -3.736 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.097 11.073 -4.592 1.00 0.00 H new ATOM 194 N LEU A 16 -7.805 4.870 -1.692 1.00 0.00 N ATOM 195 CA LEU A 16 -7.450 3.488 -1.967 1.00 0.00 C ATOM 196 C LEU A 16 -8.089 2.582 -0.913 1.00 0.00 C ATOM 197 O LEU A 16 -8.744 1.597 -1.250 1.00 0.00 O ATOM 198 CB LEU A 16 -5.931 3.335 -2.071 1.00 0.00 C ATOM 199 CG LEU A 16 -5.256 4.102 -3.210 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.784 4.370 -2.892 1.00 0.00 C ATOM 201 CD2 LEU A 16 -5.431 3.371 -4.542 1.00 0.00 C ATOM 0 H LEU A 16 -7.021 5.523 -1.704 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.845 3.179 -2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.488 3.658 -1.129 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.699 2.276 -2.185 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.746 5.071 -3.308 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.327 4.916 -3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.711 4.962 -1.980 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.264 3.423 -2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.942 3.937 -5.335 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.983 2.380 -4.475 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.493 3.274 -4.767 1.00 0.00 H new ATOM 213 N VAL A 17 -7.876 2.948 0.343 1.00 0.00 N ATOM 214 CA VAL A 17 -8.423 2.181 1.449 1.00 0.00 C ATOM 215 C VAL A 17 -9.949 2.150 1.338 1.00 0.00 C ATOM 216 O VAL A 17 -10.580 1.152 1.682 1.00 0.00 O ATOM 217 CB VAL A 17 -7.932 2.756 2.779 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.607 2.059 3.961 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.409 2.666 2.886 1.00 0.00 C ATOM 0 H VAL A 17 -7.332 3.766 0.619 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.073 1.150 1.408 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.208 3.810 2.810 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.240 2.487 4.894 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.686 2.199 3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.377 0.994 3.935 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.086 3.081 3.841 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.101 1.622 2.822 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.953 3.230 2.072 1.00 0.00 H new ATOM 229 N GLU A 18 -10.497 3.256 0.855 1.00 0.00 N ATOM 230 CA GLU A 18 -11.937 3.368 0.694 1.00 0.00 C ATOM 231 C GLU A 18 -12.444 2.319 -0.298 1.00 0.00 C ATOM 232 O GLU A 18 -13.550 1.803 -0.149 1.00 0.00 O ATOM 233 CB GLU A 18 -12.331 4.778 0.250 1.00 0.00 C ATOM 234 CG GLU A 18 -13.238 5.446 1.285 1.00 0.00 C ATOM 235 CD GLU A 18 -14.589 4.733 1.372 1.00 0.00 C ATOM 236 OE1 GLU A 18 -14.642 3.701 2.076 1.00 0.00 O ATOM 237 OE2 GLU A 18 -15.538 5.235 0.732 1.00 0.00 O ATOM 0 H GLU A 18 -9.970 4.082 0.570 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.406 3.182 1.660 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.435 5.381 0.104 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.843 4.731 -0.711 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.753 5.434 2.261 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.391 6.492 1.019 1.00 0.00 H new ATOM 244 N MET A 19 -11.610 2.036 -1.287 1.00 0.00 N ATOM 245 CA MET A 19 -11.960 1.058 -2.304 1.00 0.00 C ATOM 246 C MET A 19 -11.934 -0.361 -1.731 1.00 0.00 C ATOM 247 O MET A 19 -12.622 -1.249 -2.233 1.00 0.00 O ATOM 248 CB MET A 19 -10.973 1.156 -3.468 1.00 0.00 C ATOM 249 CG MET A 19 -11.024 2.542 -4.115 1.00 0.00 C ATOM 250 SD MET A 19 -9.491 2.876 -4.966 1.00 0.00 S ATOM 251 CE MET A 19 -9.846 2.132 -6.549 1.00 0.00 C ATOM 0 H MET A 19 -10.693 2.466 -1.406 1.00 0.00 H new ATOM 0 HA MET A 19 -12.970 1.271 -2.654 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.963 0.954 -3.111 1.00 0.00 H new ATOM 0 HB3 MET A 19 -11.206 0.394 -4.212 1.00 0.00 H new ATOM 0 HG2 MET A 19 -11.857 2.595 -4.816 1.00 0.00 H new ATOM 0 HG3 MET A 19 -11.200 3.302 -3.353 1.00 0.00 H new ATOM 0 HE1 MET A 19 -8.986 2.251 -7.208 1.00 0.00 H new ATOM 0 HE2 MET A 19 -10.055 1.071 -6.414 1.00 0.00 H new ATOM 0 HE3 MET A 19 -10.714 2.619 -6.993 1.00 0.00 H new ATOM 261 N GLY A 20 -11.134 -0.530 -0.689 1.00 0.00 N ATOM 262 CA GLY A 20 -11.010 -1.825 -0.042 1.00 0.00 C ATOM 263 C GLY A 20 -9.575 -2.348 -0.133 1.00 0.00 C ATOM 264 O GLY A 20 -9.341 -3.446 -0.637 1.00 0.00 O ATOM 0 H GLY A 20 -10.565 0.209 -0.276 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.305 -1.743 1.004 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.690 -2.536 -0.510 1.00 0.00 H new ATOM 268 N PHE A 21 -8.652 -1.538 0.362 1.00 0.00 N ATOM 269 CA PHE A 21 -7.246 -1.905 0.343 1.00 0.00 C ATOM 270 C PHE A 21 -6.604 -1.690 1.715 1.00 0.00 C ATOM 271 O PHE A 21 -7.088 -0.886 2.511 1.00 0.00 O ATOM 272 CB PHE A 21 -6.559 -0.993 -0.676 1.00 0.00 C ATOM 273 CG PHE A 21 -6.682 -1.475 -2.123 1.00 0.00 C ATOM 274 CD1 PHE A 21 -6.024 -2.595 -2.525 1.00 0.00 C ATOM 275 CD2 PHE A 21 -7.448 -0.782 -3.008 1.00 0.00 C ATOM 276 CE1 PHE A 21 -6.138 -3.042 -3.868 1.00 0.00 C ATOM 277 CE2 PHE A 21 -7.562 -1.229 -4.351 1.00 0.00 C ATOM 278 CZ PHE A 21 -6.905 -2.349 -4.753 1.00 0.00 C ATOM 0 H PHE A 21 -8.850 -0.628 0.779 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.141 -2.958 0.083 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.986 0.007 -0.599 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.503 -0.910 -0.420 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.415 -3.145 -1.823 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.970 0.108 -2.689 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.616 -3.932 -4.187 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.171 -0.679 -5.053 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.992 -2.689 -5.774 1.00 0.00 H new ATOM 288 N PRO A 22 -5.497 -2.442 1.956 1.00 0.00 N ATOM 289 CA PRO A 22 -4.785 -2.341 3.219 1.00 0.00 C ATOM 290 C PRO A 22 -3.965 -1.051 3.284 1.00 0.00 C ATOM 291 O PRO A 22 -3.061 -0.844 2.477 1.00 0.00 O ATOM 292 CB PRO A 22 -3.927 -3.594 3.287 1.00 0.00 C ATOM 293 CG PRO A 22 -3.837 -4.116 1.862 1.00 0.00 C ATOM 294 CD PRO A 22 -4.897 -3.404 1.037 1.00 0.00 C ATOM 0 HA PRO A 22 -5.455 -2.285 4.077 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.937 -3.368 3.683 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.373 -4.337 3.948 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.845 -3.932 1.450 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.996 -5.194 1.840 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.458 -2.905 0.173 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.640 -4.105 0.657 1.00 0.00 H new ATOM 302 N MET A 23 -4.311 -0.217 4.254 1.00 0.00 N ATOM 303 CA MET A 23 -3.618 1.048 4.436 1.00 0.00 C ATOM 304 C MET A 23 -2.120 0.896 4.167 1.00 0.00 C ATOM 305 O MET A 23 -1.583 1.519 3.253 1.00 0.00 O ATOM 306 CB MET A 23 -3.833 1.546 5.866 1.00 0.00 C ATOM 307 CG MET A 23 -4.079 3.056 5.889 1.00 0.00 C ATOM 308 SD MET A 23 -5.754 3.394 6.405 1.00 0.00 S ATOM 309 CE MET A 23 -5.740 5.178 6.355 1.00 0.00 C ATOM 0 H MET A 23 -5.062 -0.392 4.922 1.00 0.00 H new ATOM 0 HA MET A 23 -4.023 1.769 3.726 1.00 0.00 H new ATOM 0 HB2 MET A 23 -4.683 1.029 6.311 1.00 0.00 H new ATOM 0 HB3 MET A 23 -2.960 1.307 6.473 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.376 3.537 6.569 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.903 3.477 4.899 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.718 5.558 6.652 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.981 5.555 7.040 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.513 5.512 5.343 1.00 0.00 H new ATOM 319 N ASP A 24 -1.487 0.064 4.981 1.00 0.00 N ATOM 320 CA ASP A 24 -0.060 -0.178 4.843 1.00 0.00 C ATOM 321 C ASP A 24 0.295 -0.273 3.358 1.00 0.00 C ATOM 322 O ASP A 24 1.105 0.507 2.859 1.00 0.00 O ATOM 323 CB ASP A 24 0.342 -1.494 5.511 1.00 0.00 C ATOM 324 CG ASP A 24 0.753 -1.375 6.980 1.00 0.00 C ATOM 325 OD1 ASP A 24 1.693 -0.595 7.244 1.00 0.00 O ATOM 326 OD2 ASP A 24 0.118 -2.067 7.805 1.00 0.00 O ATOM 0 H ASP A 24 -1.936 -0.451 5.738 1.00 0.00 H new ATOM 0 HA ASP A 24 0.470 0.646 5.321 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.493 -2.191 5.438 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.170 -1.930 4.952 1.00 0.00 H new ATOM 331 N ALA A 25 -0.328 -1.235 2.694 1.00 0.00 N ATOM 332 CA ALA A 25 -0.088 -1.443 1.276 1.00 0.00 C ATOM 333 C ALA A 25 -0.291 -0.122 0.530 1.00 0.00 C ATOM 334 O ALA A 25 0.520 0.246 -0.318 1.00 0.00 O ATOM 335 CB ALA A 25 -1.007 -2.551 0.759 1.00 0.00 C ATOM 0 H ALA A 25 -0.999 -1.880 3.112 1.00 0.00 H new ATOM 0 HA ALA A 25 0.939 -1.765 1.104 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.827 -2.707 -0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.803 -3.475 1.301 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.047 -2.262 0.912 1.00 0.00 H new ATOM 341 N CYS A 26 -1.377 0.554 0.875 1.00 0.00 N ATOM 342 CA CYS A 26 -1.696 1.826 0.249 1.00 0.00 C ATOM 343 C CYS A 26 -0.541 2.795 0.512 1.00 0.00 C ATOM 344 O CYS A 26 -0.168 3.574 -0.363 1.00 0.00 O ATOM 345 CB CYS A 26 -3.032 2.382 0.746 1.00 0.00 C ATOM 346 SG CYS A 26 -4.414 1.415 0.037 1.00 0.00 S ATOM 0 H CYS A 26 -2.047 0.245 1.580 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.813 1.686 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.070 2.342 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.127 3.430 0.462 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.107 0.879 0.998 1.00 0.00 H new ATOM 352 N ARG A 27 -0.008 2.714 1.723 1.00 0.00 N ATOM 353 CA ARG A 27 1.097 3.574 2.113 1.00 0.00 C ATOM 354 C ARG A 27 2.393 3.107 1.447 1.00 0.00 C ATOM 355 O ARG A 27 3.339 3.882 1.311 1.00 0.00 O ATOM 356 CB ARG A 27 1.283 3.576 3.631 1.00 0.00 C ATOM 357 CG ARG A 27 0.484 4.708 4.280 1.00 0.00 C ATOM 358 CD ARG A 27 0.339 4.483 5.787 1.00 0.00 C ATOM 359 NE ARG A 27 1.101 5.513 6.527 1.00 0.00 N ATOM 360 CZ ARG A 27 1.056 5.670 7.857 1.00 0.00 C ATOM 361 NH1 ARG A 27 0.285 4.865 8.601 1.00 0.00 N ATOM 362 NH2 ARG A 27 1.781 6.632 8.444 1.00 0.00 N ATOM 0 H ARG A 27 -0.321 2.066 2.446 1.00 0.00 H new ATOM 0 HA ARG A 27 0.861 4.587 1.786 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.963 2.618 4.041 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.340 3.688 3.871 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.982 5.660 4.097 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.503 4.771 3.821 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.713 4.524 6.070 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.702 3.490 6.052 1.00 0.00 H new ATOM 0 HE ARG A 27 1.698 6.143 5.991 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.268 4.133 8.155 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.251 4.984 9.613 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.368 7.245 7.878 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.746 6.751 9.456 1.00 0.00 H new ATOM 376 N LYS A 28 2.395 1.843 1.050 1.00 0.00 N ATOM 377 CA LYS A 28 3.560 1.264 0.403 1.00 0.00 C ATOM 378 C LYS A 28 3.679 1.822 -1.017 1.00 0.00 C ATOM 379 O LYS A 28 4.746 2.280 -1.421 1.00 0.00 O ATOM 380 CB LYS A 28 3.501 -0.264 0.460 1.00 0.00 C ATOM 381 CG LYS A 28 4.088 -0.786 1.773 1.00 0.00 C ATOM 382 CD LYS A 28 4.468 -2.263 1.654 1.00 0.00 C ATOM 383 CE LYS A 28 3.324 -3.077 1.048 1.00 0.00 C ATOM 384 NZ LYS A 28 3.757 -4.469 0.792 1.00 0.00 N ATOM 0 H LYS A 28 1.608 1.204 1.164 1.00 0.00 H new ATOM 0 HA LYS A 28 4.469 1.545 0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.467 -0.596 0.362 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.052 -0.685 -0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.968 -0.201 2.040 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.363 -0.657 2.577 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.359 -2.364 1.034 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.718 -2.658 2.639 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.470 -3.074 1.725 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.995 -2.615 0.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.968 -5.008 0.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.558 -4.467 0.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.049 -4.912 1.687 1.00 0.00 H new ATOM 398 N ALA A 29 2.567 1.766 -1.736 1.00 0.00 N ATOM 399 CA ALA A 29 2.533 2.260 -3.102 1.00 0.00 C ATOM 400 C ALA A 29 3.010 3.713 -3.126 1.00 0.00 C ATOM 401 O ALA A 29 4.099 4.004 -3.619 1.00 0.00 O ATOM 402 CB ALA A 29 1.120 2.100 -3.667 1.00 0.00 C ATOM 0 H ALA A 29 1.683 1.386 -1.398 1.00 0.00 H new ATOM 0 HA ALA A 29 3.205 1.682 -3.737 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.094 2.470 -4.692 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.840 1.047 -3.655 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.418 2.669 -3.058 1.00 0.00 H new ATOM 408 N VAL A 30 2.172 4.587 -2.587 1.00 0.00 N ATOM 409 CA VAL A 30 2.495 6.003 -2.541 1.00 0.00 C ATOM 410 C VAL A 30 3.979 6.172 -2.210 1.00 0.00 C ATOM 411 O VAL A 30 4.709 6.842 -2.939 1.00 0.00 O ATOM 412 CB VAL A 30 1.576 6.717 -1.548 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.891 8.213 -1.488 1.00 0.00 C ATOM 414 CG2 VAL A 30 0.105 6.479 -1.894 1.00 0.00 C ATOM 0 H VAL A 30 1.270 4.342 -2.179 1.00 0.00 H new ATOM 0 HA VAL A 30 2.324 6.466 -3.513 1.00 0.00 H new ATOM 0 HB VAL A 30 1.759 6.297 -0.559 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.224 8.697 -0.775 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.924 8.355 -1.172 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.750 8.654 -2.475 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.527 6.997 -1.173 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.099 6.859 -2.895 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.108 5.411 -1.861 1.00 0.00 H new ATOM 424 N TYR A 31 4.382 5.554 -1.110 1.00 0.00 N ATOM 425 CA TYR A 31 5.766 5.628 -0.674 1.00 0.00 C ATOM 426 C TYR A 31 6.720 5.258 -1.811 1.00 0.00 C ATOM 427 O TYR A 31 7.541 6.074 -2.228 1.00 0.00 O ATOM 428 CB TYR A 31 5.910 4.600 0.451 1.00 0.00 C ATOM 429 CG TYR A 31 7.346 4.414 0.944 1.00 0.00 C ATOM 430 CD1 TYR A 31 8.066 5.500 1.399 1.00 0.00 C ATOM 431 CD2 TYR A 31 7.922 3.160 0.934 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.417 5.325 1.863 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.273 2.984 1.398 1.00 0.00 C ATOM 434 CZ TYR A 31 9.954 4.075 1.840 1.00 0.00 C ATOM 435 OH TYR A 31 11.231 3.910 2.279 1.00 0.00 O ATOM 0 H TYR A 31 3.774 4.999 -0.507 1.00 0.00 H new ATOM 0 HA TYR A 31 6.012 6.639 -0.351 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.285 4.905 1.290 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.529 3.640 0.103 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.615 6.481 1.407 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.359 2.310 0.578 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.991 6.166 2.221 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.735 2.008 1.395 1.00 0.00 H new ATOM 0 HH TYR A 31 11.482 2.966 2.206 1.00 0.00 H new ATOM 445 N TYR A 32 6.580 4.027 -2.282 1.00 0.00 N ATOM 446 CA TYR A 32 7.419 3.539 -3.363 1.00 0.00 C ATOM 447 C TYR A 32 7.295 4.432 -4.599 1.00 0.00 C ATOM 448 O TYR A 32 8.296 4.919 -5.121 1.00 0.00 O ATOM 449 CB TYR A 32 6.899 2.142 -3.703 1.00 0.00 C ATOM 450 CG TYR A 32 7.274 1.071 -2.676 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.592 0.908 -2.300 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.295 0.268 -2.127 1.00 0.00 C ATOM 453 CE1 TYR A 32 8.945 -0.100 -1.333 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.648 -0.739 -1.161 1.00 0.00 C ATOM 455 CZ TYR A 32 7.956 -0.873 -0.812 1.00 0.00 C ATOM 456 OH TYR A 32 8.289 -1.825 0.101 1.00 0.00 O ATOM 0 H TYR A 32 5.898 3.353 -1.934 1.00 0.00 H new ATOM 0 HA TYR A 32 8.467 3.533 -3.063 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.813 2.181 -3.792 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.288 1.848 -4.678 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.358 1.536 -2.730 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.264 0.395 -2.422 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.972 -0.238 -1.029 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.892 -1.374 -0.723 1.00 0.00 H new ATOM 0 HH TYR A 32 7.481 -2.300 0.388 1.00 0.00 H new ATOM 466 N THR A 33 6.056 4.619 -5.032 1.00 0.00 N ATOM 467 CA THR A 33 5.787 5.444 -6.197 1.00 0.00 C ATOM 468 C THR A 33 6.320 6.862 -5.981 1.00 0.00 C ATOM 469 O THR A 33 6.615 7.572 -6.941 1.00 0.00 O ATOM 470 CB THR A 33 4.283 5.396 -6.474 1.00 0.00 C ATOM 471 OG1 THR A 33 3.689 5.724 -5.222 1.00 0.00 O ATOM 472 CG2 THR A 33 3.787 3.978 -6.762 1.00 0.00 C ATOM 0 H THR A 33 5.228 4.213 -4.596 1.00 0.00 H new ATOM 0 HA THR A 33 6.306 5.066 -7.078 1.00 0.00 H new ATOM 0 HB THR A 33 4.049 6.042 -7.320 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.232 5.353 -4.495 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.714 3.999 -6.952 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.303 3.583 -7.637 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.991 3.340 -5.902 1.00 0.00 H new ATOM 480 N GLY A 34 6.426 7.233 -4.713 1.00 0.00 N ATOM 481 CA GLY A 34 6.917 8.554 -4.358 1.00 0.00 C ATOM 482 C GLY A 34 5.827 9.611 -4.538 1.00 0.00 C ATOM 483 O GLY A 34 6.071 10.668 -5.117 1.00 0.00 O ATOM 0 H GLY A 34 6.180 6.642 -3.919 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.260 8.552 -3.323 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.778 8.805 -4.978 1.00 0.00 H new ATOM 487 N ASN A 35 4.646 9.290 -4.030 1.00 0.00 N ATOM 488 CA ASN A 35 3.517 10.199 -4.126 1.00 0.00 C ATOM 489 C ASN A 35 3.505 10.845 -5.513 1.00 0.00 C ATOM 490 O ASN A 35 4.099 11.903 -5.714 1.00 0.00 O ATOM 491 CB ASN A 35 3.618 11.316 -3.086 1.00 0.00 C ATOM 492 CG ASN A 35 2.443 12.287 -3.207 1.00 0.00 C ATOM 493 OD1 ASN A 35 2.014 12.650 -4.290 1.00 0.00 O ATOM 494 ND2 ASN A 35 1.947 12.687 -2.039 1.00 0.00 N ATOM 0 H ASN A 35 4.447 8.412 -3.550 1.00 0.00 H new ATOM 0 HA ASN A 35 2.607 9.625 -3.951 1.00 0.00 H new ATOM 0 HB2 ASN A 35 3.636 10.885 -2.085 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.556 11.856 -3.218 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.161 13.336 -2.014 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.353 12.345 -1.168 1.00 0.00 H new ATOM 501 N SER A 36 2.821 10.181 -6.434 1.00 0.00 N ATOM 502 CA SER A 36 2.724 10.677 -7.796 1.00 0.00 C ATOM 503 C SER A 36 1.282 10.562 -8.294 1.00 0.00 C ATOM 504 O SER A 36 1.047 10.246 -9.459 1.00 0.00 O ATOM 505 CB SER A 36 3.669 9.916 -8.728 1.00 0.00 C ATOM 506 OG SER A 36 4.889 10.621 -8.943 1.00 0.00 O ATOM 0 H SER A 36 2.329 9.304 -6.263 1.00 0.00 H new ATOM 0 HA SER A 36 3.020 11.726 -7.799 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.887 8.936 -8.303 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.175 9.746 -9.685 1.00 0.00 H new ATOM 0 HG SER A 36 5.466 10.102 -9.542 1.00 0.00 H new ATOM 512 N GLY A 37 0.354 10.824 -7.385 1.00 0.00 N ATOM 513 CA GLY A 37 -1.059 10.754 -7.717 1.00 0.00 C ATOM 514 C GLY A 37 -1.667 9.430 -7.250 1.00 0.00 C ATOM 515 O GLY A 37 -0.948 8.534 -6.808 1.00 0.00 O ATOM 0 H GLY A 37 0.553 11.085 -6.419 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.587 11.585 -7.251 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.189 10.858 -8.794 1.00 0.00 H new ATOM 519 N ALA A 38 -2.984 9.347 -7.364 1.00 0.00 N ATOM 520 CA ALA A 38 -3.696 8.147 -6.959 1.00 0.00 C ATOM 521 C ALA A 38 -3.633 7.116 -8.089 1.00 0.00 C ATOM 522 O ALA A 38 -3.263 5.965 -7.863 1.00 0.00 O ATOM 523 CB ALA A 38 -5.134 8.510 -6.581 1.00 0.00 C ATOM 0 H ALA A 38 -3.577 10.091 -7.731 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.230 7.702 -6.080 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.669 7.610 -6.277 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.125 9.222 -5.756 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.634 8.956 -7.440 1.00 0.00 H new ATOM 529 N GLU A 39 -4.000 7.567 -9.279 1.00 0.00 N ATOM 530 CA GLU A 39 -3.990 6.698 -10.444 1.00 0.00 C ATOM 531 C GLU A 39 -2.639 5.991 -10.566 1.00 0.00 C ATOM 532 O GLU A 39 -2.584 4.767 -10.685 1.00 0.00 O ATOM 533 CB GLU A 39 -4.315 7.483 -11.716 1.00 0.00 C ATOM 534 CG GLU A 39 -5.622 6.993 -12.344 1.00 0.00 C ATOM 535 CD GLU A 39 -6.370 8.144 -13.020 1.00 0.00 C ATOM 536 OE1 GLU A 39 -6.798 9.056 -12.280 1.00 0.00 O ATOM 537 OE2 GLU A 39 -6.498 8.085 -14.262 1.00 0.00 O ATOM 0 H GLU A 39 -4.306 8.523 -9.462 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.764 5.941 -10.316 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.395 8.545 -11.482 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.500 7.375 -12.432 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -5.409 6.214 -13.076 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.253 6.545 -11.576 1.00 0.00 H new ATOM 544 N ALA A 40 -1.583 6.790 -10.534 1.00 0.00 N ATOM 545 CA ALA A 40 -0.236 6.256 -10.639 1.00 0.00 C ATOM 546 C ALA A 40 0.016 5.287 -9.482 1.00 0.00 C ATOM 547 O ALA A 40 0.574 4.209 -9.681 1.00 0.00 O ATOM 548 CB ALA A 40 0.770 7.408 -10.665 1.00 0.00 C ATOM 0 H ALA A 40 -1.633 7.804 -10.437 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.116 5.698 -11.568 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.780 7.007 -10.744 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.566 8.050 -11.522 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.681 7.990 -9.747 1.00 0.00 H new ATOM 554 N ALA A 41 -0.407 5.707 -8.299 1.00 0.00 N ATOM 555 CA ALA A 41 -0.234 4.890 -7.110 1.00 0.00 C ATOM 556 C ALA A 41 -0.984 3.568 -7.291 1.00 0.00 C ATOM 557 O ALA A 41 -0.399 2.495 -7.153 1.00 0.00 O ATOM 558 CB ALA A 41 -0.712 5.668 -5.882 1.00 0.00 C ATOM 0 H ALA A 41 -0.869 6.602 -8.138 1.00 0.00 H new ATOM 0 HA ALA A 41 0.819 4.653 -6.957 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.582 5.055 -4.990 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -0.129 6.583 -5.781 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.766 5.920 -5.999 1.00 0.00 H new ATOM 564 N MET A 42 -2.267 3.689 -7.596 1.00 0.00 N ATOM 565 CA MET A 42 -3.102 2.518 -7.798 1.00 0.00 C ATOM 566 C MET A 42 -2.353 1.438 -8.582 1.00 0.00 C ATOM 567 O MET A 42 -2.249 0.299 -8.132 1.00 0.00 O ATOM 568 CB MET A 42 -4.367 2.917 -8.560 1.00 0.00 C ATOM 569 CG MET A 42 -5.311 3.728 -7.669 1.00 0.00 C ATOM 570 SD MET A 42 -6.606 4.458 -8.657 1.00 0.00 S ATOM 571 CE MET A 42 -7.416 5.456 -7.418 1.00 0.00 C ATOM 0 H MET A 42 -2.749 4.581 -7.708 1.00 0.00 H new ATOM 0 HA MET A 42 -3.368 2.113 -6.822 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.097 3.503 -9.438 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.877 2.023 -8.918 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.745 3.084 -6.904 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.754 4.508 -7.150 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.489 5.265 -7.442 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.024 5.202 -6.433 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.230 6.511 -7.622 1.00 0.00 H new ATOM 581 N ASN A 43 -1.851 1.836 -9.742 1.00 0.00 N ATOM 582 CA ASN A 43 -1.115 0.917 -10.593 1.00 0.00 C ATOM 583 C ASN A 43 -0.201 0.047 -9.727 1.00 0.00 C ATOM 584 O ASN A 43 -0.337 -1.175 -9.708 1.00 0.00 O ATOM 585 CB ASN A 43 -0.238 1.674 -11.593 1.00 0.00 C ATOM 586 CG ASN A 43 -0.418 1.122 -13.008 1.00 0.00 C ATOM 587 OD1 ASN A 43 -1.026 0.087 -13.226 1.00 0.00 O ATOM 588 ND2 ASN A 43 0.144 1.867 -13.955 1.00 0.00 N ATOM 0 H ASN A 43 -1.940 2.782 -10.112 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.838 0.308 -11.136 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.494 2.734 -11.577 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.808 1.594 -11.298 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.080 1.583 -14.932 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.639 2.723 -13.704 1.00 0.00 H new ATOM 595 N TRP A 44 0.710 0.712 -9.032 1.00 0.00 N ATOM 596 CA TRP A 44 1.646 0.015 -8.166 1.00 0.00 C ATOM 597 C TRP A 44 0.861 -1.022 -7.359 1.00 0.00 C ATOM 598 O TRP A 44 1.313 -2.153 -7.189 1.00 0.00 O ATOM 599 CB TRP A 44 2.416 1.000 -7.285 1.00 0.00 C ATOM 600 CG TRP A 44 3.438 0.339 -6.358 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.771 0.308 -6.489 1.00 0.00 C ATOM 602 CD2 TRP A 44 3.154 -0.389 -5.145 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.365 -0.385 -5.453 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.350 -0.822 -4.610 1.00 0.00 C ATOM 605 CE3 TRP A 44 1.927 -0.673 -4.520 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.437 -1.563 -3.425 1.00 0.00 C ATOM 607 CZ3 TRP A 44 2.030 -1.415 -3.337 1.00 0.00 C ATOM 608 CH2 TRP A 44 3.227 -1.858 -2.786 1.00 0.00 C ATOM 0 H TRP A 44 0.820 1.726 -9.051 1.00 0.00 H new ATOM 0 HA TRP A 44 2.404 -0.502 -8.754 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.931 1.717 -7.924 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.705 1.564 -6.681 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.313 0.767 -7.303 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.364 -0.546 -5.329 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.979 -0.345 -4.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.386 -1.889 -3.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.116 -1.660 -2.816 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.223 -2.428 -1.868 1.00 0.00 H new ATOM 619 N VAL A 45 -0.300 -0.598 -6.882 1.00 0.00 N ATOM 620 CA VAL A 45 -1.152 -1.475 -6.097 1.00 0.00 C ATOM 621 C VAL A 45 -1.681 -2.599 -6.991 1.00 0.00 C ATOM 622 O VAL A 45 -1.611 -3.772 -6.626 1.00 0.00 O ATOM 623 CB VAL A 45 -2.266 -0.665 -5.432 1.00 0.00 C ATOM 624 CG1 VAL A 45 -2.982 -1.493 -4.363 1.00 0.00 C ATOM 625 CG2 VAL A 45 -1.721 0.637 -4.843 1.00 0.00 C ATOM 0 H VAL A 45 -0.671 0.342 -7.024 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.583 -1.940 -5.292 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.995 -0.405 -6.199 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.769 -0.894 -3.906 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.421 -2.379 -4.822 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.267 -1.797 -3.599 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.534 1.194 -4.376 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.962 0.408 -4.095 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.279 1.238 -5.637 1.00 0.00 H new ATOM 635 N MET A 46 -2.198 -2.201 -8.144 1.00 0.00 N ATOM 636 CA MET A 46 -2.738 -3.160 -9.092 1.00 0.00 C ATOM 637 C MET A 46 -1.673 -4.174 -9.514 1.00 0.00 C ATOM 638 O MET A 46 -1.999 -5.254 -10.004 1.00 0.00 O ATOM 639 CB MET A 46 -3.257 -2.420 -10.327 1.00 0.00 C ATOM 640 CG MET A 46 -4.297 -1.367 -9.939 1.00 0.00 C ATOM 641 SD MET A 46 -5.576 -2.112 -8.941 1.00 0.00 S ATOM 642 CE MET A 46 -5.620 -0.958 -7.581 1.00 0.00 C ATOM 0 H MET A 46 -2.254 -1.227 -8.443 1.00 0.00 H new ATOM 0 HA MET A 46 -3.554 -3.699 -8.610 1.00 0.00 H new ATOM 0 HB2 MET A 46 -2.426 -1.942 -10.845 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.698 -3.133 -11.024 1.00 0.00 H new ATOM 0 HG2 MET A 46 -3.819 -0.558 -9.387 1.00 0.00 H new ATOM 0 HG3 MET A 46 -4.734 -0.927 -10.836 1.00 0.00 H new ATOM 0 HE1 MET A 46 -6.649 -0.830 -7.246 1.00 0.00 H new ATOM 0 HE2 MET A 46 -5.016 -1.341 -6.759 1.00 0.00 H new ATOM 0 HE3 MET A 46 -5.222 0.003 -7.906 1.00 0.00 H new ATOM 652 N SER A 47 -0.422 -3.789 -9.310 1.00 0.00 N ATOM 653 CA SER A 47 0.693 -4.651 -9.663 1.00 0.00 C ATOM 654 C SER A 47 1.081 -5.522 -8.466 1.00 0.00 C ATOM 655 O SER A 47 1.192 -6.741 -8.591 1.00 0.00 O ATOM 656 CB SER A 47 1.896 -3.831 -10.134 1.00 0.00 C ATOM 657 OG SER A 47 2.046 -3.869 -11.551 1.00 0.00 O ATOM 0 H SER A 47 -0.156 -2.892 -8.905 1.00 0.00 H new ATOM 0 HA SER A 47 0.381 -5.294 -10.486 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.780 -2.797 -9.809 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.802 -4.213 -9.663 1.00 0.00 H new ATOM 0 HG SER A 47 2.823 -3.332 -11.812 1.00 0.00 H new ATOM 663 N HIS A 48 1.276 -4.863 -7.334 1.00 0.00 N ATOM 664 CA HIS A 48 1.648 -5.562 -6.116 1.00 0.00 C ATOM 665 C HIS A 48 0.562 -6.577 -5.753 1.00 0.00 C ATOM 666 O HIS A 48 0.851 -7.756 -5.554 1.00 0.00 O ATOM 667 CB HIS A 48 1.934 -4.570 -4.986 1.00 0.00 C ATOM 668 CG HIS A 48 3.381 -4.149 -4.890 1.00 0.00 C ATOM 669 ND1 HIS A 48 4.206 -4.533 -3.847 1.00 0.00 N ATOM 670 CD2 HIS A 48 4.141 -3.375 -5.717 1.00 0.00 C ATOM 671 CE1 HIS A 48 5.405 -4.007 -4.047 1.00 0.00 C ATOM 672 NE2 HIS A 48 5.363 -3.289 -5.206 1.00 0.00 N ATOM 0 H HIS A 48 1.183 -3.852 -7.234 1.00 0.00 H new ATOM 0 HA HIS A 48 2.573 -6.115 -6.279 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.317 -3.683 -5.130 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.633 -5.017 -4.039 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.805 -2.911 -6.633 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.265 -4.126 -3.405 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.142 -2.771 -5.613 1.00 0.00 H new ATOM 680 N MET A 49 -0.664 -6.081 -5.679 1.00 0.00 N ATOM 681 CA MET A 49 -1.795 -6.930 -5.344 1.00 0.00 C ATOM 682 C MET A 49 -1.700 -8.278 -6.060 1.00 0.00 C ATOM 683 O MET A 49 -2.218 -9.282 -5.573 1.00 0.00 O ATOM 684 CB MET A 49 -3.095 -6.230 -5.744 1.00 0.00 C ATOM 685 CG MET A 49 -3.243 -6.176 -7.266 1.00 0.00 C ATOM 686 SD MET A 49 -4.907 -5.700 -7.702 1.00 0.00 S ATOM 687 CE MET A 49 -5.757 -7.242 -7.408 1.00 0.00 C ATOM 0 H MET A 49 -0.899 -5.103 -5.845 1.00 0.00 H new ATOM 0 HA MET A 49 -1.784 -7.110 -4.269 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.945 -6.758 -5.311 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.108 -5.219 -5.338 1.00 0.00 H new ATOM 0 HG2 MET A 49 -2.531 -5.464 -7.684 1.00 0.00 H new ATOM 0 HG3 MET A 49 -3.010 -7.150 -7.697 1.00 0.00 H new ATOM 0 HE1 MET A 49 -6.192 -7.601 -8.341 1.00 0.00 H new ATOM 0 HE2 MET A 49 -5.050 -7.981 -7.030 1.00 0.00 H new ATOM 0 HE3 MET A 49 -6.548 -7.087 -6.674 1.00 0.00 H new ATOM 697 N ASP A 50 -1.033 -8.258 -7.205 1.00 0.00 N ATOM 698 CA ASP A 50 -0.863 -9.467 -7.993 1.00 0.00 C ATOM 699 C ASP A 50 -0.352 -10.592 -7.091 1.00 0.00 C ATOM 700 O ASP A 50 -0.661 -11.761 -7.315 1.00 0.00 O ATOM 701 CB ASP A 50 0.160 -9.256 -9.111 1.00 0.00 C ATOM 702 CG ASP A 50 0.301 -10.426 -10.088 1.00 0.00 C ATOM 703 OD1 ASP A 50 -0.671 -10.657 -10.840 1.00 0.00 O ATOM 704 OD2 ASP A 50 1.376 -11.061 -10.060 1.00 0.00 O ATOM 0 H ASP A 50 -0.604 -7.424 -7.606 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.828 -9.723 -8.430 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.117 -8.364 -9.673 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.133 -9.059 -8.660 1.00 0.00 H new ATOM 709 N ASP A 51 0.421 -10.198 -6.089 1.00 0.00 N ATOM 710 CA ASP A 51 0.978 -11.158 -5.152 1.00 0.00 C ATOM 711 C ASP A 51 0.248 -11.039 -3.812 1.00 0.00 C ATOM 712 O ASP A 51 -0.296 -9.985 -3.490 1.00 0.00 O ATOM 713 CB ASP A 51 2.464 -10.890 -4.906 1.00 0.00 C ATOM 714 CG ASP A 51 3.411 -11.978 -5.417 1.00 0.00 C ATOM 715 OD1 ASP A 51 3.536 -12.086 -6.656 1.00 0.00 O ATOM 716 OD2 ASP A 51 3.988 -12.678 -4.556 1.00 0.00 O ATOM 0 H ASP A 51 0.674 -9.227 -5.906 1.00 0.00 H new ATOM 0 HA ASP A 51 0.857 -12.154 -5.578 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.731 -9.945 -5.380 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.623 -10.765 -3.835 1.00 0.00 H new ATOM 721 N PRO A 52 0.262 -12.164 -3.048 1.00 0.00 N ATOM 722 CA PRO A 52 -0.392 -12.196 -1.751 1.00 0.00 C ATOM 723 C PRO A 52 0.427 -11.435 -0.706 1.00 0.00 C ATOM 724 O PRO A 52 -0.025 -11.243 0.422 1.00 0.00 O ATOM 725 CB PRO A 52 -0.547 -13.672 -1.424 1.00 0.00 C ATOM 726 CG PRO A 52 0.436 -14.403 -2.324 1.00 0.00 C ATOM 727 CD PRO A 52 0.897 -13.431 -3.398 1.00 0.00 C ATOM 0 HA PRO A 52 -1.362 -11.700 -1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.332 -13.864 -0.373 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.568 -14.008 -1.607 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.286 -14.765 -1.746 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -0.036 -15.275 -2.776 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.983 -13.340 -3.410 1.00 0.00 H new ATOM 0 HD3 PRO A 52 0.594 -13.765 -4.391 1.00 0.00 H new ATOM 735 N ASP A 53 1.616 -11.021 -1.119 1.00 0.00 N ATOM 736 CA ASP A 53 2.501 -10.285 -0.232 1.00 0.00 C ATOM 737 C ASP A 53 2.280 -8.784 -0.429 1.00 0.00 C ATOM 738 O ASP A 53 3.191 -7.986 -0.216 1.00 0.00 O ATOM 739 CB ASP A 53 3.968 -10.591 -0.541 1.00 0.00 C ATOM 740 CG ASP A 53 4.370 -12.059 -0.382 1.00 0.00 C ATOM 741 OD1 ASP A 53 3.451 -12.906 -0.417 1.00 0.00 O ATOM 742 OD2 ASP A 53 5.586 -12.301 -0.230 1.00 0.00 O ATOM 0 H ASP A 53 1.987 -11.181 -2.056 1.00 0.00 H new ATOM 0 HA ASP A 53 2.278 -10.584 0.792 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.181 -10.280 -1.564 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.595 -9.985 0.113 1.00 0.00 H new ATOM 747 N PHE A 54 1.064 -8.445 -0.832 1.00 0.00 N ATOM 748 CA PHE A 54 0.712 -7.054 -1.059 1.00 0.00 C ATOM 749 C PHE A 54 0.054 -6.445 0.181 1.00 0.00 C ATOM 750 O PHE A 54 0.109 -5.234 0.386 1.00 0.00 O ATOM 751 CB PHE A 54 -0.288 -7.029 -2.217 1.00 0.00 C ATOM 752 CG PHE A 54 -1.191 -5.794 -2.233 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.649 -4.558 -2.397 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.536 -5.933 -2.083 1.00 0.00 C ATOM 755 CE1 PHE A 54 -1.488 -3.411 -2.411 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.374 -4.787 -2.098 1.00 0.00 C ATOM 757 CZ PHE A 54 -2.832 -3.550 -2.262 1.00 0.00 C ATOM 0 H PHE A 54 0.310 -9.110 -1.007 1.00 0.00 H new ATOM 0 HA PHE A 54 1.608 -6.475 -1.283 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.260 -7.078 -3.158 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.911 -7.922 -2.165 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.419 -4.448 -2.517 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.966 -6.915 -1.953 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.058 -2.429 -2.540 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.442 -4.897 -1.979 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.470 -2.678 -2.274 1.00 0.00 H new ATOM 767 N ALA A 55 -0.554 -7.314 0.976 1.00 0.00 N ATOM 768 CA ALA A 55 -1.222 -6.877 2.190 1.00 0.00 C ATOM 769 C ALA A 55 -0.221 -6.882 3.347 1.00 0.00 C ATOM 770 O ALA A 55 -0.609 -6.764 4.508 1.00 0.00 O ATOM 771 CB ALA A 55 -2.429 -7.777 2.460 1.00 0.00 C ATOM 0 H ALA A 55 -0.598 -8.318 0.803 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.593 -5.858 2.079 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -2.931 -7.450 3.371 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.123 -7.716 1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -2.095 -8.808 2.580 1.00 0.00 H new ATOM 777 N ASN A 56 1.048 -7.018 2.990 1.00 0.00 N ATOM 778 CA ASN A 56 2.107 -7.040 3.984 1.00 0.00 C ATOM 779 C ASN A 56 2.421 -5.607 4.420 1.00 0.00 C ATOM 780 O ASN A 56 2.143 -4.657 3.689 1.00 0.00 O ATOM 781 CB ASN A 56 3.388 -7.651 3.411 1.00 0.00 C ATOM 782 CG ASN A 56 3.103 -9.001 2.750 1.00 0.00 C ATOM 783 OD1 ASN A 56 1.967 -9.418 2.595 1.00 0.00 O ATOM 784 ND2 ASN A 56 4.195 -9.659 2.372 1.00 0.00 N ATOM 0 H ASN A 56 1.366 -7.114 2.026 1.00 0.00 H new ATOM 0 HA ASN A 56 1.766 -7.641 4.827 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.825 -6.970 2.681 1.00 0.00 H new ATOM 0 HB3 ASN A 56 4.122 -7.779 4.207 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.111 -10.571 1.922 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.117 -9.252 2.532 1.00 0.00 H new ATOM 791 N PRO A 57 3.011 -5.493 5.640 1.00 0.00 N ATOM 792 CA PRO A 57 3.365 -4.193 6.181 1.00 0.00 C ATOM 793 C PRO A 57 4.609 -3.631 5.489 1.00 0.00 C ATOM 794 O PRO A 57 5.285 -4.342 4.747 1.00 0.00 O ATOM 795 CB PRO A 57 3.569 -4.428 7.669 1.00 0.00 C ATOM 796 CG PRO A 57 3.778 -5.925 7.829 1.00 0.00 C ATOM 797 CD PRO A 57 3.355 -6.596 6.532 1.00 0.00 C ATOM 0 HA PRO A 57 2.592 -3.443 6.012 1.00 0.00 H new ATOM 0 HB2 PRO A 57 4.431 -3.872 8.038 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.704 -4.091 8.240 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.823 -6.143 8.048 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.191 -6.305 8.665 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.161 -7.203 6.119 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.504 -7.259 6.688 1.00 0.00 H new