USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 306 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 38 MET CE :methyl -136:sc= -2.73! (180deg=-5.68!) USER MOD Set 1.2: A 46 CYS SG : rot 56:sc= -0.757 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0617 USER MOD Single : A 14 GLN : amide:sc= -0.0529 K(o=-0.053,f=-1.7!) USER MOD Single : A 17 MET CE :methyl 144:sc= -0.213 (180deg=-0.932) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 140:sc= -4.11! USER MOD Single : A 30 ASN : amide:sc= -18! C(o=-18!,f=-24!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.636 F(o=-1.9,f=-0.64) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 7:sc= -0.84 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc=-0.000568 USER MOD Single : A 43 LYS NZ :NH3+ -174:sc= -1.43! (180deg=-1.51!) USER MOD Single : A 48 LYS NZ :NH3+ -114:sc= 0 (180deg=-0.717) USER MOD Single : A 49 HIS : no HE2:sc= -0.59 X(o=-0.59,f=-0.13) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.577 -2.467 -2.895 1.00 0.00 N ATOM 128 CA THR A 12 8.819 -2.735 -4.307 1.00 0.00 C ATOM 129 C THR A 12 7.692 -2.183 -5.172 1.00 0.00 C ATOM 130 O THR A 12 6.547 -2.088 -4.732 1.00 0.00 O ATOM 131 CB THR A 12 8.963 -4.245 -4.575 1.00 0.00 C ATOM 132 OG1 THR A 12 7.767 -4.929 -4.186 1.00 0.00 O ATOM 133 CG2 THR A 12 10.150 -4.819 -3.815 1.00 0.00 C ATOM 0 HA THR A 12 9.752 -2.236 -4.568 1.00 0.00 H new ATOM 0 HB THR A 12 9.131 -4.387 -5.643 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.867 -5.888 -4.361 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.231 -5.886 -4.020 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.064 -4.317 -4.134 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.006 -4.665 -2.746 1.00 0.00 H new ATOM 141 N ALA A 13 8.025 -1.819 -6.407 1.00 0.00 N ATOM 142 CA ALA A 13 7.040 -1.278 -7.335 1.00 0.00 C ATOM 143 C ALA A 13 5.766 -2.116 -7.333 1.00 0.00 C ATOM 144 O ALA A 13 4.659 -1.578 -7.343 1.00 0.00 O ATOM 145 CB ALA A 13 7.623 -1.204 -8.739 1.00 0.00 C ATOM 0 H ALA A 13 8.969 -1.889 -6.787 1.00 0.00 H new ATOM 0 HA ALA A 13 6.782 -0.271 -7.007 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.877 -0.798 -9.422 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.501 -0.558 -8.735 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.910 -2.203 -9.067 1.00 0.00 H new ATOM 151 N GLN A 14 5.930 -3.435 -7.320 1.00 0.00 N ATOM 152 CA GLN A 14 4.792 -4.346 -7.319 1.00 0.00 C ATOM 153 C GLN A 14 3.863 -4.055 -6.144 1.00 0.00 C ATOM 154 O GLN A 14 2.642 -4.055 -6.292 1.00 0.00 O ATOM 155 CB GLN A 14 5.273 -5.797 -7.257 1.00 0.00 C ATOM 156 CG GLN A 14 6.138 -6.202 -8.439 1.00 0.00 C ATOM 157 CD GLN A 14 5.320 -6.555 -9.666 1.00 0.00 C ATOM 158 OE1 GLN A 14 4.115 -6.791 -9.577 1.00 0.00 O ATOM 159 NE2 GLN A 14 5.973 -6.594 -10.822 1.00 0.00 N ATOM 0 H GLN A 14 6.840 -3.896 -7.310 1.00 0.00 H new ATOM 0 HA GLN A 14 4.236 -4.194 -8.244 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.838 -5.945 -6.337 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.407 -6.457 -7.209 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.819 -5.386 -8.683 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.753 -7.057 -8.158 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.972 -6.391 -10.850 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.475 -6.826 -11.681 1.00 0.00 H new ATOM 168 N GLU A 15 4.452 -3.808 -4.978 1.00 0.00 N ATOM 169 CA GLU A 15 3.676 -3.517 -3.778 1.00 0.00 C ATOM 170 C GLU A 15 2.864 -2.238 -3.952 1.00 0.00 C ATOM 171 O GLU A 15 1.672 -2.201 -3.647 1.00 0.00 O ATOM 172 CB GLU A 15 4.601 -3.386 -2.565 1.00 0.00 C ATOM 173 CG GLU A 15 5.162 -4.713 -2.082 1.00 0.00 C ATOM 174 CD GLU A 15 6.154 -4.548 -0.947 1.00 0.00 C ATOM 175 OE1 GLU A 15 5.878 -3.748 -0.029 1.00 0.00 O ATOM 176 OE2 GLU A 15 7.207 -5.219 -0.977 1.00 0.00 O ATOM 0 H GLU A 15 5.462 -3.804 -4.839 1.00 0.00 H new ATOM 0 HA GLU A 15 2.986 -4.345 -3.613 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.428 -2.722 -2.819 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.053 -2.914 -1.750 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.342 -5.352 -1.753 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.649 -5.222 -2.914 1.00 0.00 H new ATOM 183 N GLU A 16 3.518 -1.191 -4.445 1.00 0.00 N ATOM 184 CA GLU A 16 2.857 0.091 -4.659 1.00 0.00 C ATOM 185 C GLU A 16 1.623 -0.073 -5.542 1.00 0.00 C ATOM 186 O GLU A 16 0.521 0.324 -5.166 1.00 0.00 O ATOM 187 CB GLU A 16 3.825 1.090 -5.297 1.00 0.00 C ATOM 188 CG GLU A 16 4.991 1.467 -4.398 1.00 0.00 C ATOM 189 CD GLU A 16 5.496 2.873 -4.656 1.00 0.00 C ATOM 190 OE1 GLU A 16 6.097 3.101 -5.727 1.00 0.00 O ATOM 191 OE2 GLU A 16 5.289 3.746 -3.787 1.00 0.00 O ATOM 0 H GLU A 16 4.505 -1.205 -4.704 1.00 0.00 H new ATOM 0 HA GLU A 16 2.540 0.473 -3.689 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.213 0.666 -6.223 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.277 1.993 -5.565 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.684 1.381 -3.356 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.806 0.759 -4.550 1.00 0.00 H new ATOM 198 N MET A 17 1.819 -0.661 -6.718 1.00 0.00 N ATOM 199 CA MET A 17 0.723 -0.879 -7.654 1.00 0.00 C ATOM 200 C MET A 17 -0.321 -1.820 -7.061 1.00 0.00 C ATOM 201 O MET A 17 -1.513 -1.516 -7.058 1.00 0.00 O ATOM 202 CB MET A 17 1.254 -1.452 -8.970 1.00 0.00 C ATOM 203 CG MET A 17 1.939 -2.800 -8.812 1.00 0.00 C ATOM 204 SD MET A 17 2.650 -3.403 -10.356 1.00 0.00 S ATOM 205 CE MET A 17 3.817 -2.095 -10.725 1.00 0.00 C ATOM 0 H MET A 17 2.726 -0.995 -7.045 1.00 0.00 H new ATOM 0 HA MET A 17 0.249 0.083 -7.849 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.427 -1.554 -9.673 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.958 -0.744 -9.407 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.726 -2.718 -8.062 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.218 -3.528 -8.440 1.00 0.00 H new ATOM 0 HE1 MET A 17 4.710 -2.522 -11.181 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.362 -1.385 -11.415 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.090 -1.581 -9.804 1.00 0.00 H new ATOM 215 N ALA A 18 0.136 -2.963 -6.560 1.00 0.00 N ATOM 216 CA ALA A 18 -0.758 -3.946 -5.962 1.00 0.00 C ATOM 217 C ALA A 18 -1.637 -3.310 -4.891 1.00 0.00 C ATOM 218 O ALA A 18 -2.817 -3.640 -4.764 1.00 0.00 O ATOM 219 CB ALA A 18 0.043 -5.099 -5.374 1.00 0.00 C ATOM 0 H ALA A 18 1.120 -3.231 -6.557 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.409 -4.332 -6.746 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.637 -5.826 -4.931 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.623 -5.579 -6.163 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.718 -4.719 -4.607 1.00 0.00 H new ATOM 225 N LEU A 19 -1.056 -2.396 -4.121 1.00 0.00 N ATOM 226 CA LEU A 19 -1.787 -1.713 -3.059 1.00 0.00 C ATOM 227 C LEU A 19 -2.970 -0.935 -3.626 1.00 0.00 C ATOM 228 O LEU A 19 -4.098 -1.064 -3.148 1.00 0.00 O ATOM 229 CB LEU A 19 -0.856 -0.766 -2.300 1.00 0.00 C ATOM 230 CG LEU A 19 -1.327 -0.333 -0.911 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.648 -1.547 -0.054 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.273 0.534 -0.238 1.00 0.00 C ATOM 0 H LEU A 19 -0.081 -2.111 -4.212 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.168 -2.467 -2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.116 -1.248 -2.198 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.706 0.128 -2.906 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.237 0.257 -1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.981 -1.219 0.931 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.437 -2.129 -0.529 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.756 -2.164 0.052 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.624 0.833 0.749 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.653 -0.032 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.092 1.422 -0.843 1.00 0.00 H new ATOM 244 N LEU A 20 -2.707 -0.130 -4.649 1.00 0.00 N ATOM 245 CA LEU A 20 -3.751 0.668 -5.284 1.00 0.00 C ATOM 246 C LEU A 20 -4.827 -0.227 -5.890 1.00 0.00 C ATOM 247 O LEU A 20 -6.019 0.055 -5.774 1.00 0.00 O ATOM 248 CB LEU A 20 -3.147 1.565 -6.366 1.00 0.00 C ATOM 249 CG LEU A 20 -2.268 2.714 -5.872 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.537 3.365 -7.036 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.104 3.742 -5.124 1.00 0.00 C ATOM 0 H LEU A 20 -1.780 -0.012 -5.057 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.213 1.293 -4.520 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.554 0.943 -7.036 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.961 1.985 -6.957 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.526 2.308 -5.184 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.916 4.181 -6.665 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.907 2.625 -7.530 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.263 3.757 -7.748 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.462 4.552 -4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.869 4.143 -5.789 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.581 3.268 -4.266 1.00 0.00 H new ATOM 263 N GLU A 21 -4.397 -1.307 -6.535 1.00 0.00 N ATOM 264 CA GLU A 21 -5.325 -2.244 -7.158 1.00 0.00 C ATOM 265 C GLU A 21 -6.199 -2.923 -6.108 1.00 0.00 C ATOM 266 O GLU A 21 -7.419 -2.995 -6.253 1.00 0.00 O ATOM 267 CB GLU A 21 -4.558 -3.299 -7.959 1.00 0.00 C ATOM 268 CG GLU A 21 -3.716 -2.717 -9.082 1.00 0.00 C ATOM 269 CD GLU A 21 -4.456 -1.660 -9.879 1.00 0.00 C ATOM 270 OE1 GLU A 21 -5.686 -1.798 -10.050 1.00 0.00 O ATOM 271 OE2 GLU A 21 -3.806 -0.695 -10.330 1.00 0.00 O ATOM 0 H GLU A 21 -3.413 -1.555 -6.640 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.970 -1.682 -7.834 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.911 -3.857 -7.282 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.268 -4.011 -8.380 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.809 -2.282 -8.663 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.405 -3.519 -9.751 1.00 0.00 H new ATOM 278 N ALA A 22 -5.566 -3.420 -5.050 1.00 0.00 N ATOM 279 CA ALA A 22 -6.285 -4.092 -3.975 1.00 0.00 C ATOM 280 C ALA A 22 -7.220 -3.127 -3.253 1.00 0.00 C ATOM 281 O ALA A 22 -8.400 -3.418 -3.057 1.00 0.00 O ATOM 282 CB ALA A 22 -5.305 -4.714 -2.993 1.00 0.00 C ATOM 0 H ALA A 22 -4.556 -3.370 -4.915 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.892 -4.883 -4.416 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.856 -5.212 -2.195 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.681 -5.441 -3.513 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.674 -3.935 -2.566 1.00 0.00 H new ATOM 288 N VAL A 23 -6.684 -1.976 -2.858 1.00 0.00 N ATOM 289 CA VAL A 23 -7.470 -0.968 -2.157 1.00 0.00 C ATOM 290 C VAL A 23 -8.691 -0.558 -2.973 1.00 0.00 C ATOM 291 O VAL A 23 -9.810 -0.527 -2.462 1.00 0.00 O ATOM 292 CB VAL A 23 -6.629 0.285 -1.848 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.509 1.397 -1.296 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.510 -0.053 -0.875 1.00 0.00 C ATOM 0 H VAL A 23 -5.709 -1.719 -3.012 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.797 -1.417 -1.219 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.179 0.638 -2.776 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.897 2.274 -1.084 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.272 1.656 -2.030 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.989 1.059 -0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.925 0.843 -0.667 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.937 -0.431 0.054 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.864 -0.814 -1.313 1.00 0.00 H new ATOM 304 N MET A 24 -8.467 -0.244 -4.245 1.00 0.00 N ATOM 305 CA MET A 24 -9.550 0.163 -5.133 1.00 0.00 C ATOM 306 C MET A 24 -10.560 -0.967 -5.312 1.00 0.00 C ATOM 307 O MET A 24 -11.759 -0.724 -5.453 1.00 0.00 O ATOM 308 CB MET A 24 -8.992 0.583 -6.494 1.00 0.00 C ATOM 309 CG MET A 24 -8.608 -0.589 -7.382 1.00 0.00 C ATOM 310 SD MET A 24 -8.497 -0.134 -9.124 1.00 0.00 S ATOM 311 CE MET A 24 -9.096 -1.631 -9.904 1.00 0.00 C ATOM 0 H MET A 24 -7.546 -0.264 -4.684 1.00 0.00 H new ATOM 0 HA MET A 24 -10.059 1.013 -4.679 1.00 0.00 H new ATOM 0 HB2 MET A 24 -9.735 1.191 -7.010 1.00 0.00 H new ATOM 0 HB3 MET A 24 -8.116 1.213 -6.339 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.649 -0.990 -7.053 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.343 -1.385 -7.265 1.00 0.00 H new ATOM 0 HE1 MET A 24 -9.087 -1.506 -10.987 1.00 0.00 H new ATOM 0 HE2 MET A 24 -8.452 -2.467 -9.630 1.00 0.00 H new ATOM 0 HE3 MET A 24 -10.114 -1.833 -9.570 1.00 0.00 H new ATOM 321 N ASP A 25 -10.068 -2.201 -5.306 1.00 0.00 N ATOM 322 CA ASP A 25 -10.927 -3.367 -5.467 1.00 0.00 C ATOM 323 C ASP A 25 -11.829 -3.550 -4.250 1.00 0.00 C ATOM 324 O ASP A 25 -13.052 -3.627 -4.378 1.00 0.00 O ATOM 325 CB ASP A 25 -10.083 -4.624 -5.685 1.00 0.00 C ATOM 326 CG ASP A 25 -10.787 -5.653 -6.547 1.00 0.00 C ATOM 327 OD1 ASP A 25 -12.035 -5.673 -6.546 1.00 0.00 O ATOM 328 OD2 ASP A 25 -10.089 -6.439 -7.221 1.00 0.00 O ATOM 0 H ASP A 25 -9.078 -2.419 -5.191 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.556 -3.205 -6.342 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.139 -4.347 -6.154 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.842 -5.068 -4.719 1.00 0.00 H new ATOM 333 N CYS A 26 -11.218 -3.619 -3.073 1.00 0.00 N ATOM 334 CA CYS A 26 -11.966 -3.794 -1.833 1.00 0.00 C ATOM 335 C CYS A 26 -12.366 -2.445 -1.243 1.00 0.00 C ATOM 336 O CYS A 26 -13.550 -2.153 -1.082 1.00 0.00 O ATOM 337 CB CYS A 26 -11.135 -4.581 -0.819 1.00 0.00 C ATOM 338 SG CYS A 26 -10.694 -6.249 -1.361 1.00 0.00 S ATOM 0 H CYS A 26 -10.207 -3.557 -2.951 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.873 -4.353 -2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.221 -4.026 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.692 -4.650 0.116 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.470 -6.510 -1.009 1.00 0.00 H new ATOM 344 N GLY A 27 -11.368 -1.627 -0.922 1.00 0.00 N ATOM 345 CA GLY A 27 -11.636 -0.319 -0.352 1.00 0.00 C ATOM 346 C GLY A 27 -10.648 0.052 0.735 1.00 0.00 C ATOM 347 O GLY A 27 -9.540 -0.482 0.787 1.00 0.00 O ATOM 0 H GLY A 27 -10.380 -1.846 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.602 0.432 -1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.646 -0.305 0.058 1.00 0.00 H new ATOM 351 N PHE A 28 -11.048 0.973 1.607 1.00 0.00 N ATOM 352 CA PHE A 28 -10.189 1.418 2.697 1.00 0.00 C ATOM 353 C PHE A 28 -10.614 0.784 4.018 1.00 0.00 C ATOM 354 O PHE A 28 -11.739 0.975 4.478 1.00 0.00 O ATOM 355 CB PHE A 28 -10.227 2.943 2.815 1.00 0.00 C ATOM 356 CG PHE A 28 -9.241 3.493 3.806 1.00 0.00 C ATOM 357 CD1 PHE A 28 -7.889 3.537 3.507 1.00 0.00 C ATOM 358 CD2 PHE A 28 -9.667 3.964 5.038 1.00 0.00 C ATOM 359 CE1 PHE A 28 -6.979 4.043 4.417 1.00 0.00 C ATOM 360 CE2 PHE A 28 -8.762 4.471 5.951 1.00 0.00 C ATOM 361 CZ PHE A 28 -7.417 4.509 5.641 1.00 0.00 C ATOM 0 H PHE A 28 -11.962 1.425 1.579 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.170 1.103 2.474 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.028 3.380 1.836 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.231 3.252 3.104 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -7.542 3.172 2.552 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -10.717 3.934 5.287 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -5.928 4.074 4.171 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -9.107 4.837 6.907 1.00 0.00 H new ATOM 0 HZ PHE A 28 -6.708 4.903 6.355 1.00 0.00 H new ATOM 371 N GLY A 29 -9.704 0.027 4.625 1.00 0.00 N ATOM 372 CA GLY A 29 -10.003 -0.625 5.886 1.00 0.00 C ATOM 373 C GLY A 29 -9.931 -2.136 5.790 1.00 0.00 C ATOM 374 O GLY A 29 -9.700 -2.818 6.787 1.00 0.00 O ATOM 0 H GLY A 29 -8.765 -0.146 4.265 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.302 -0.279 6.645 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.000 -0.332 6.215 1.00 0.00 H new ATOM 378 N ASN A 30 -10.132 -2.661 4.585 1.00 0.00 N ATOM 379 CA ASN A 30 -10.091 -4.101 4.362 1.00 0.00 C ATOM 380 C ASN A 30 -8.651 -4.596 4.263 1.00 0.00 C ATOM 381 O ASN A 30 -8.314 -5.381 3.377 1.00 0.00 O ATOM 382 CB ASN A 30 -10.855 -4.463 3.087 1.00 0.00 C ATOM 383 CG ASN A 30 -10.105 -4.064 1.831 1.00 0.00 C ATOM 384 OD1 ASN A 30 -9.391 -4.873 1.238 1.00 0.00 O ATOM 385 ND2 ASN A 30 -10.265 -2.812 1.419 1.00 0.00 N ATOM 0 H ASN A 30 -10.325 -2.110 3.748 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.566 -4.588 5.213 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -11.041 -5.537 3.070 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.828 -3.972 3.098 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.786 -2.486 0.579 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.867 -2.176 1.942 1.00 0.00 H new ATOM 392 N TRP A 31 -7.808 -4.131 5.178 1.00 0.00 N ATOM 393 CA TRP A 31 -6.404 -4.527 5.194 1.00 0.00 C ATOM 394 C TRP A 31 -6.258 -6.026 4.959 1.00 0.00 C ATOM 395 O TRP A 31 -5.289 -6.475 4.347 1.00 0.00 O ATOM 396 CB TRP A 31 -5.760 -4.142 6.527 1.00 0.00 C ATOM 397 CG TRP A 31 -5.933 -2.694 6.875 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.393 -2.184 8.055 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.652 -1.571 6.033 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.414 -0.812 7.998 1.00 0.00 N ATOM 401 CE2 TRP A 31 -5.963 -0.411 6.768 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.165 -1.432 4.730 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.804 0.869 6.243 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.007 -0.162 4.210 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.325 0.975 4.965 1.00 0.00 C ATOM 0 H TRP A 31 -8.072 -3.480 5.918 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.895 -4.001 4.387 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.191 -4.753 7.320 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.696 -4.374 6.489 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.696 -2.773 8.908 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.716 -0.192 8.749 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.917 -2.302 4.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.050 1.746 6.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.632 -0.043 3.204 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.189 1.954 4.530 1.00 0.00 H new ATOM 416 N GLN A 32 -7.226 -6.794 5.448 1.00 0.00 N ATOM 417 CA GLN A 32 -7.203 -8.244 5.290 1.00 0.00 C ATOM 418 C GLN A 32 -7.318 -8.633 3.820 1.00 0.00 C ATOM 419 O GLN A 32 -6.403 -9.232 3.253 1.00 0.00 O ATOM 420 CB GLN A 32 -8.340 -8.883 6.089 1.00 0.00 C ATOM 421 CG GLN A 32 -8.471 -10.381 5.869 1.00 0.00 C ATOM 422 CD GLN A 32 -7.620 -11.189 6.830 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.040 -11.489 7.947 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.415 -11.544 6.398 1.00 0.00 N ATOM 0 H GLN A 32 -8.035 -6.437 5.956 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.250 -8.611 5.671 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.179 -8.693 7.150 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.279 -8.401 5.818 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.516 -10.671 5.983 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.183 -10.621 4.845 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.108 -11.273 5.464 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.797 -12.087 7.000 1.00 0.00 H new ATOM 433 N ASP A 33 -8.446 -8.290 3.208 1.00 0.00 N ATOM 434 CA ASP A 33 -8.680 -8.603 1.803 1.00 0.00 C ATOM 435 C ASP A 33 -7.548 -8.067 0.932 1.00 0.00 C ATOM 436 O ASP A 33 -7.104 -8.732 -0.005 1.00 0.00 O ATOM 437 CB ASP A 33 -10.015 -8.016 1.344 1.00 0.00 C ATOM 438 CG ASP A 33 -10.659 -8.834 0.242 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.982 -9.095 -0.775 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.839 -9.214 0.395 1.00 0.00 O ATOM 0 H ASP A 33 -9.213 -7.795 3.663 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.713 -9.687 1.698 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.695 -7.958 2.194 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.858 -6.997 0.991 1.00 0.00 H new ATOM 445 N VAL A 34 -7.085 -6.861 1.246 1.00 0.00 N ATOM 446 CA VAL A 34 -6.005 -6.237 0.491 1.00 0.00 C ATOM 447 C VAL A 34 -4.720 -7.050 0.595 1.00 0.00 C ATOM 448 O VAL A 34 -3.971 -7.173 -0.373 1.00 0.00 O ATOM 449 CB VAL A 34 -5.734 -4.803 0.983 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.533 -4.209 0.262 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.966 -3.931 0.790 1.00 0.00 C ATOM 0 H VAL A 34 -7.441 -6.297 2.018 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.325 -6.202 -0.550 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.507 -4.840 2.048 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.357 -3.196 0.623 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.653 -4.822 0.456 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.728 -4.184 -0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.756 -2.921 1.143 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.227 -3.899 -0.268 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.799 -4.348 1.356 1.00 0.00 H new ATOM 461 N ALA A 35 -4.472 -7.604 1.777 1.00 0.00 N ATOM 462 CA ALA A 35 -3.278 -8.409 2.008 1.00 0.00 C ATOM 463 C ALA A 35 -3.142 -9.503 0.955 1.00 0.00 C ATOM 464 O ALA A 35 -2.065 -10.070 0.772 1.00 0.00 O ATOM 465 CB ALA A 35 -3.313 -9.017 3.402 1.00 0.00 C ATOM 0 H ALA A 35 -5.081 -7.510 2.590 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.409 -7.756 1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.416 -9.615 3.561 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.354 -8.221 4.145 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.194 -9.651 3.500 1.00 0.00 H new ATOM 471 N ASN A 36 -4.240 -9.795 0.266 1.00 0.00 N ATOM 472 CA ASN A 36 -4.243 -10.824 -0.768 1.00 0.00 C ATOM 473 C ASN A 36 -3.091 -10.614 -1.747 1.00 0.00 C ATOM 474 O ASN A 36 -2.217 -11.469 -1.884 1.00 0.00 O ATOM 475 CB ASN A 36 -5.575 -10.816 -1.521 1.00 0.00 C ATOM 476 CG ASN A 36 -6.652 -11.601 -0.798 1.00 0.00 C ATOM 477 OD1 ASN A 36 -6.901 -11.246 0.457 1.00 0.00 O flip ATOM 478 ND2 ASN A 36 -7.253 -12.516 -1.362 1.00 0.00 N flip ATOM 0 H ASN A 36 -5.139 -9.334 0.405 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.113 -11.792 -0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.907 -9.787 -1.655 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.429 -11.236 -2.516 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.028 -12.754 -2.328 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.975 -13.035 -0.863 1.00 0.00 H new ATOM 485 N GLN A 37 -3.099 -9.470 -2.424 1.00 0.00 N ATOM 486 CA GLN A 37 -2.055 -9.148 -3.390 1.00 0.00 C ATOM 487 C GLN A 37 -0.870 -8.474 -2.706 1.00 0.00 C ATOM 488 O GLN A 37 0.230 -8.423 -3.257 1.00 0.00 O ATOM 489 CB GLN A 37 -2.610 -8.238 -4.488 1.00 0.00 C ATOM 490 CG GLN A 37 -3.550 -8.948 -5.448 1.00 0.00 C ATOM 491 CD GLN A 37 -3.855 -8.124 -6.683 1.00 0.00 C ATOM 492 OE1 GLN A 37 -3.142 -8.197 -7.684 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.919 -7.332 -6.619 1.00 0.00 N ATOM 0 H GLN A 37 -3.816 -8.752 -2.322 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.711 -10.080 -3.839 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.138 -7.404 -4.025 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.779 -7.815 -5.052 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.106 -9.897 -5.750 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.482 -9.181 -4.932 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.482 -7.302 -5.769 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.173 -6.753 -7.420 1.00 0.00 H new ATOM 502 N MET A 38 -1.101 -7.959 -1.504 1.00 0.00 N ATOM 503 CA MET A 38 -0.051 -7.289 -0.745 1.00 0.00 C ATOM 504 C MET A 38 0.675 -8.275 0.165 1.00 0.00 C ATOM 505 O MET A 38 1.624 -7.909 0.859 1.00 0.00 O ATOM 506 CB MET A 38 -0.642 -6.149 0.087 1.00 0.00 C ATOM 507 CG MET A 38 -1.325 -5.078 -0.748 1.00 0.00 C ATOM 508 SD MET A 38 -0.212 -4.314 -1.943 1.00 0.00 S ATOM 509 CE MET A 38 1.023 -3.610 -0.853 1.00 0.00 C ATOM 0 H MET A 38 -2.006 -7.992 -1.034 1.00 0.00 H new ATOM 0 HA MET A 38 0.669 -6.877 -1.453 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.362 -6.561 0.794 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.153 -5.689 0.674 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.171 -5.519 -1.275 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.726 -4.309 -0.088 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.264 -2.599 -1.181 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.634 -3.579 0.165 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.923 -4.224 -0.879 1.00 0.00 H new ATOM 519 N CYS A 39 0.222 -9.523 0.158 1.00 0.00 N ATOM 520 CA CYS A 39 0.829 -10.561 0.984 1.00 0.00 C ATOM 521 C CYS A 39 2.325 -10.317 1.153 1.00 0.00 C ATOM 522 O CYS A 39 2.913 -10.677 2.173 1.00 0.00 O ATOM 523 CB CYS A 39 0.592 -11.939 0.363 1.00 0.00 C ATOM 524 SG CYS A 39 0.714 -13.308 1.538 1.00 0.00 S ATOM 0 H CYS A 39 -0.563 -9.841 -0.410 1.00 0.00 H new ATOM 0 HA CYS A 39 0.361 -10.528 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.397 -11.954 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.316 -12.095 -0.437 1.00 0.00 H new ATOM 0 HG CYS A 39 0.496 -14.431 0.920 1.00 0.00 H new ATOM 530 N THR A 40 2.937 -9.702 0.145 1.00 0.00 N ATOM 531 CA THR A 40 4.364 -9.412 0.181 1.00 0.00 C ATOM 532 C THR A 40 4.759 -8.758 1.500 1.00 0.00 C ATOM 533 O THR A 40 5.940 -8.688 1.841 1.00 0.00 O ATOM 534 CB THR A 40 4.779 -8.489 -0.981 1.00 0.00 C ATOM 535 OG1 THR A 40 3.821 -7.436 -1.136 1.00 0.00 O ATOM 536 CG2 THR A 40 4.894 -9.273 -2.280 1.00 0.00 C ATOM 0 H THR A 40 2.466 -9.396 -0.706 1.00 0.00 H new ATOM 0 HA THR A 40 4.883 -10.365 0.082 1.00 0.00 H new ATOM 0 HB THR A 40 5.754 -8.061 -0.746 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.175 -7.470 -0.399 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.188 -8.601 -3.086 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.645 -10.055 -2.168 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.932 -9.726 -2.518 1.00 0.00 H new ATOM 544 N LYS A 41 3.764 -8.280 2.240 1.00 0.00 N ATOM 545 CA LYS A 41 4.007 -7.633 3.524 1.00 0.00 C ATOM 546 C LYS A 41 2.871 -7.920 4.501 1.00 0.00 C ATOM 547 O LYS A 41 1.958 -8.689 4.199 1.00 0.00 O ATOM 548 CB LYS A 41 4.163 -6.122 3.335 1.00 0.00 C ATOM 549 CG LYS A 41 5.206 -5.743 2.299 1.00 0.00 C ATOM 550 CD LYS A 41 6.610 -5.789 2.878 1.00 0.00 C ATOM 551 CE LYS A 41 7.555 -4.866 2.124 1.00 0.00 C ATOM 552 NZ LYS A 41 8.782 -4.564 2.912 1.00 0.00 N ATOM 0 H LYS A 41 2.781 -8.329 1.972 1.00 0.00 H new ATOM 0 HA LYS A 41 4.930 -8.038 3.939 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.202 -5.700 3.042 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.431 -5.671 4.290 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.140 -6.422 1.449 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.999 -4.741 1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.581 -5.502 3.929 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.988 -6.811 2.837 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.836 -5.328 1.178 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.040 -3.936 1.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.400 -3.932 2.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.516 -4.100 3.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.288 -5.449 3.120 1.00 0.00 H new ATOM 566 N THR A 42 2.933 -7.296 5.673 1.00 0.00 N ATOM 567 CA THR A 42 1.910 -7.484 6.694 1.00 0.00 C ATOM 568 C THR A 42 0.779 -6.475 6.531 1.00 0.00 C ATOM 569 O THR A 42 1.019 -5.282 6.347 1.00 0.00 O ATOM 570 CB THR A 42 2.500 -7.352 8.111 1.00 0.00 C ATOM 571 OG1 THR A 42 3.075 -6.052 8.284 1.00 0.00 O ATOM 572 CG2 THR A 42 3.558 -8.417 8.358 1.00 0.00 C ATOM 0 H THR A 42 3.681 -6.656 5.939 1.00 0.00 H new ATOM 0 HA THR A 42 1.516 -8.492 6.565 1.00 0.00 H new ATOM 0 HB THR A 42 1.693 -7.490 8.831 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.446 -5.976 9.188 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.960 -8.304 9.365 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.110 -9.405 8.255 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.363 -8.306 7.631 1.00 0.00 H new ATOM 580 N LYS A 43 -0.455 -6.961 6.601 1.00 0.00 N ATOM 581 CA LYS A 43 -1.625 -6.102 6.463 1.00 0.00 C ATOM 582 C LYS A 43 -1.416 -4.777 7.189 1.00 0.00 C ATOM 583 O LYS A 43 -1.940 -3.743 6.776 1.00 0.00 O ATOM 584 CB LYS A 43 -2.868 -6.806 7.013 1.00 0.00 C ATOM 585 CG LYS A 43 -2.911 -6.867 8.530 1.00 0.00 C ATOM 586 CD LYS A 43 -4.304 -7.205 9.036 1.00 0.00 C ATOM 587 CE LYS A 43 -5.119 -5.949 9.303 1.00 0.00 C ATOM 588 NZ LYS A 43 -6.574 -6.174 9.080 1.00 0.00 N ATOM 0 H LYS A 43 -0.671 -7.946 6.753 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.770 -5.896 5.402 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.757 -6.289 6.653 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.907 -7.820 6.616 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.203 -7.615 8.885 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.596 -5.909 8.943 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.819 -7.825 8.302 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.227 -7.792 9.951 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.955 -5.621 10.330 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.772 -5.146 8.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.083 -5.272 9.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.723 -6.559 8.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.933 -6.848 9.786 1.00 0.00 H new ATOM 602 N GLU A 44 -0.645 -4.815 8.272 1.00 0.00 N ATOM 603 CA GLU A 44 -0.367 -3.616 9.053 1.00 0.00 C ATOM 604 C GLU A 44 0.467 -2.624 8.248 1.00 0.00 C ATOM 605 O GLU A 44 0.208 -1.421 8.269 1.00 0.00 O ATOM 606 CB GLU A 44 0.365 -3.982 10.347 1.00 0.00 C ATOM 607 CG GLU A 44 -0.567 -4.278 11.510 1.00 0.00 C ATOM 608 CD GLU A 44 0.062 -3.970 12.855 1.00 0.00 C ATOM 609 OE1 GLU A 44 1.236 -4.342 13.060 1.00 0.00 O ATOM 610 OE2 GLU A 44 -0.620 -3.356 13.701 1.00 0.00 O ATOM 0 H GLU A 44 -0.203 -5.662 8.628 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.319 -3.147 9.302 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.994 -4.854 10.165 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.029 -3.163 10.623 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.480 -3.693 11.397 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.856 -5.328 11.481 1.00 0.00 H new ATOM 617 N GLU A 45 1.468 -3.137 7.541 1.00 0.00 N ATOM 618 CA GLU A 45 2.340 -2.296 6.730 1.00 0.00 C ATOM 619 C GLU A 45 1.590 -1.737 5.524 1.00 0.00 C ATOM 620 O GLU A 45 1.841 -0.611 5.091 1.00 0.00 O ATOM 621 CB GLU A 45 3.561 -3.090 6.261 1.00 0.00 C ATOM 622 CG GLU A 45 4.580 -3.345 7.360 1.00 0.00 C ATOM 623 CD GLU A 45 5.394 -2.112 7.698 1.00 0.00 C ATOM 624 OE1 GLU A 45 6.103 -1.605 6.802 1.00 0.00 O ATOM 625 OE2 GLU A 45 5.323 -1.653 8.857 1.00 0.00 O ATOM 0 H GLU A 45 1.695 -4.131 7.513 1.00 0.00 H new ATOM 0 HA GLU A 45 2.673 -1.462 7.348 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.229 -4.046 5.856 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.044 -2.550 5.447 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.064 -3.692 8.255 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.252 -4.145 7.049 1.00 0.00 H new ATOM 632 N CYS A 46 0.670 -2.530 4.988 1.00 0.00 N ATOM 633 CA CYS A 46 -0.116 -2.116 3.831 1.00 0.00 C ATOM 634 C CYS A 46 -0.927 -0.862 4.145 1.00 0.00 C ATOM 635 O CYS A 46 -1.214 -0.060 3.258 1.00 0.00 O ATOM 636 CB CYS A 46 -1.050 -3.245 3.393 1.00 0.00 C ATOM 637 SG CYS A 46 -0.229 -4.841 3.178 1.00 0.00 S ATOM 0 H CYS A 46 0.450 -3.463 5.336 1.00 0.00 H new ATOM 0 HA CYS A 46 0.573 -1.887 3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.843 -3.353 4.133 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.526 -2.964 2.454 1.00 0.00 H new ATOM 0 HG CYS A 46 0.380 -5.168 4.279 1.00 0.00 H new ATOM 643 N GLU A 47 -1.292 -0.702 5.413 1.00 0.00 N ATOM 644 CA GLU A 47 -2.071 0.453 5.843 1.00 0.00 C ATOM 645 C GLU A 47 -1.196 1.699 5.927 1.00 0.00 C ATOM 646 O GLU A 47 -1.379 2.654 5.171 1.00 0.00 O ATOM 647 CB GLU A 47 -2.722 0.180 7.201 1.00 0.00 C ATOM 648 CG GLU A 47 -3.171 1.439 7.924 1.00 0.00 C ATOM 649 CD GLU A 47 -3.564 1.175 9.365 1.00 0.00 C ATOM 650 OE1 GLU A 47 -4.748 0.865 9.610 1.00 0.00 O ATOM 651 OE2 GLU A 47 -2.686 1.280 10.247 1.00 0.00 O ATOM 0 H GLU A 47 -1.061 -1.357 6.160 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.852 0.628 5.103 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.583 -0.473 7.057 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.015 -0.359 7.832 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.367 2.174 7.899 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.018 1.875 7.394 1.00 0.00 H new ATOM 658 N LYS A 48 -0.242 1.684 6.853 1.00 0.00 N ATOM 659 CA LYS A 48 0.664 2.812 7.037 1.00 0.00 C ATOM 660 C LYS A 48 1.220 3.287 5.699 1.00 0.00 C ATOM 661 O LYS A 48 0.956 4.411 5.270 1.00 0.00 O ATOM 662 CB LYS A 48 1.813 2.422 7.970 1.00 0.00 C ATOM 663 CG LYS A 48 2.354 3.582 8.786 1.00 0.00 C ATOM 664 CD LYS A 48 3.246 3.100 9.918 1.00 0.00 C ATOM 665 CE LYS A 48 4.618 2.687 9.408 1.00 0.00 C ATOM 666 NZ LYS A 48 4.661 1.245 9.037 1.00 0.00 N ATOM 0 H LYS A 48 -0.077 0.903 7.488 1.00 0.00 H new ATOM 0 HA LYS A 48 0.100 3.630 7.487 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.470 1.641 8.648 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.623 1.997 7.377 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.918 4.252 8.137 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.524 4.158 9.196 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.355 3.892 10.659 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.774 2.256 10.421 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.881 3.293 8.541 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.366 2.887 10.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.302 0.740 9.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.706 0.839 9.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.005 1.148 8.060 1.00 0.00 H new ATOM 680 N HIS A 49 1.990 2.424 5.043 1.00 0.00 N ATOM 681 CA HIS A 49 2.582 2.756 3.752 1.00 0.00 C ATOM 682 C HIS A 49 1.578 3.488 2.866 1.00 0.00 C ATOM 683 O HIS A 49 1.926 4.450 2.181 1.00 0.00 O ATOM 684 CB HIS A 49 3.069 1.488 3.050 1.00 0.00 C ATOM 685 CG HIS A 49 3.642 1.740 1.689 1.00 0.00 C ATOM 686 ND1 HIS A 49 4.906 2.255 1.488 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.118 1.542 0.457 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.133 2.365 0.191 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.063 1.939 -0.456 1.00 0.00 N ATOM 0 H HIS A 49 2.218 1.490 5.384 1.00 0.00 H new ATOM 0 HA HIS A 49 3.432 3.415 3.928 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.825 1.007 3.670 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.237 0.789 2.961 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.563 2.511 2.225 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.139 1.145 0.234 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.039 2.739 -0.263 1.00 0.00 H new ATOM 698 N TYR A 50 0.333 3.026 2.885 1.00 0.00 N ATOM 699 CA TYR A 50 -0.721 3.635 2.081 1.00 0.00 C ATOM 700 C TYR A 50 -1.020 5.052 2.559 1.00 0.00 C ATOM 701 O TYR A 50 -0.905 6.013 1.799 1.00 0.00 O ATOM 702 CB TYR A 50 -1.991 2.785 2.139 1.00 0.00 C ATOM 703 CG TYR A 50 -3.132 3.345 1.320 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.934 4.365 1.816 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.408 2.853 0.050 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.978 4.879 1.071 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.449 3.362 -0.702 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.231 4.375 -0.188 1.00 0.00 C ATOM 709 OH TYR A 50 -6.269 4.883 -0.934 1.00 0.00 O ATOM 0 H TYR A 50 0.028 2.232 3.448 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.373 3.685 1.049 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.761 1.779 1.787 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.310 2.694 3.177 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.738 4.763 2.801 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.798 2.059 -0.356 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.593 5.671 1.472 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.649 2.969 -1.688 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.310 4.419 -1.796 1.00 0.00 H new ATOM 719 N MET A 51 -1.405 5.173 3.826 1.00 0.00 N ATOM 720 CA MET A 51 -1.720 6.473 4.408 1.00 0.00 C ATOM 721 C MET A 51 -0.480 7.360 4.459 1.00 0.00 C ATOM 722 O MET A 51 -0.572 8.558 4.728 1.00 0.00 O ATOM 723 CB MET A 51 -2.296 6.300 5.814 1.00 0.00 C ATOM 724 CG MET A 51 -3.707 5.735 5.828 1.00 0.00 C ATOM 725 SD MET A 51 -4.631 6.210 7.301 1.00 0.00 S ATOM 726 CE MET A 51 -5.406 7.725 6.741 1.00 0.00 C ATOM 0 H MET A 51 -1.506 4.387 4.469 1.00 0.00 H new ATOM 0 HA MET A 51 -2.465 6.956 3.775 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.644 5.640 6.386 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.295 7.266 6.319 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.241 6.079 4.942 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.659 4.648 5.769 1.00 0.00 H new ATOM 0 HE1 MET A 51 -6.014 8.141 7.544 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.637 8.444 6.458 1.00 0.00 H new ATOM 0 HE3 MET A 51 -6.039 7.513 5.879 1.00 0.00 H new ATOM 736 N LYS A 52 0.679 6.765 4.199 1.00 0.00 N ATOM 737 CA LYS A 52 1.938 7.501 4.214 1.00 0.00 C ATOM 738 C LYS A 52 2.054 8.406 2.991 1.00 0.00 C ATOM 739 O LYS A 52 2.301 9.605 3.116 1.00 0.00 O ATOM 740 CB LYS A 52 3.120 6.530 4.257 1.00 0.00 C ATOM 741 CG LYS A 52 4.364 7.115 4.903 1.00 0.00 C ATOM 742 CD LYS A 52 5.617 6.367 4.477 1.00 0.00 C ATOM 743 CE LYS A 52 6.877 7.130 4.857 1.00 0.00 C ATOM 744 NZ LYS A 52 7.341 6.787 6.229 1.00 0.00 N ATOM 0 H LYS A 52 0.773 5.774 3.975 1.00 0.00 H new ATOM 0 HA LYS A 52 1.955 8.124 5.108 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.824 5.634 4.803 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.361 6.219 3.241 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.456 8.166 4.631 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.266 7.074 5.988 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.631 5.383 4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.598 6.207 3.399 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.667 6.906 4.140 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.685 8.201 4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.202 7.328 6.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.597 7.024 6.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.549 5.769 6.281 1.00 0.00 H new