USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 315 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 18 TYR OH : rot 130:sc= -0.0586 USER MOD Set 1.2: A 19 LYS NZ :NH3+ -109:sc= 0.516 (180deg=0) USER MOD Set 1.3: A 43 TYR OH : rot -30:sc= 0.034 USER MOD Set 1.4: A 47 HIS : no HD1:sc= -0.332 X(o=0.16,f=-0.24) USER MOD Single : A 11 MET CE :methyl -166:sc= -0.112 (180deg=-0.433) USER MOD Single : A 12 THR OG1 : rot -150:sc= -0.17 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -3.01 F(o=-6.3!,f=-3) USER MOD Single : A 20 SER OG : rot -18:sc= -0.343 USER MOD Single : A 21 ASN : amide:sc= -2.36! C(o=-2.4!,f=-4!) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.633 F(o=-2.5,f=-0.63) USER MOD Single : A 29 GLN :FLIP amide:sc= -2.1! C(o=-4.4!,f=-2.1!) USER MOD Single : A 40 ASN : amide:sc= -4.75! C(o=-4.8!,f=-15!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0194 K(o=-0.019,f=-2.2!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.543 -11.369 -7.480 1.00 0.00 N ATOM 88 CA CYS A 7 0.235 -11.828 -7.930 1.00 0.00 C ATOM 89 C CYS A 7 0.374 -13.016 -8.875 1.00 0.00 C ATOM 90 O CYS A 7 -0.375 -13.984 -8.792 1.00 0.00 O ATOM 91 CB CYS A 7 -0.549 -10.687 -8.591 1.00 0.00 C ATOM 92 SG CYS A 7 -2.232 -10.659 -7.959 1.00 0.00 S ATOM 0 HA CYS A 7 -0.327 -12.157 -7.056 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.060 -9.734 -8.391 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.559 -10.819 -9.673 1.00 0.00 H new ATOM 97 N ARG A 8 1.354 -12.911 -9.771 1.00 0.00 N ATOM 98 CA ARG A 8 1.607 -13.946 -10.766 1.00 0.00 C ATOM 99 C ARG A 8 2.058 -15.224 -10.103 1.00 0.00 C ATOM 100 O ARG A 8 1.683 -16.318 -10.523 1.00 0.00 O ATOM 101 CB ARG A 8 2.648 -13.486 -11.774 1.00 0.00 C ATOM 102 CG ARG A 8 2.040 -12.409 -12.678 1.00 0.00 C ATOM 103 CD ARG A 8 3.131 -11.832 -13.577 1.00 0.00 C ATOM 104 NE ARG A 8 3.696 -12.879 -14.424 1.00 0.00 N ATOM 105 CZ ARG A 8 3.140 -13.204 -15.586 1.00 0.00 C ATOM 106 NH1 ARG A 8 3.669 -14.142 -16.324 1.00 0.00 N ATOM 107 NH2 ARG A 8 2.063 -12.586 -15.989 1.00 0.00 N ATOM 0 H ARG A 8 1.988 -12.114 -9.826 1.00 0.00 H new ATOM 0 HA ARG A 8 0.673 -14.137 -11.295 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.522 -13.091 -11.256 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.988 -14.330 -12.374 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.241 -12.835 -13.284 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.595 -11.619 -12.073 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.718 -11.037 -14.197 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.916 -11.385 -12.967 1.00 0.00 H new ATOM 0 HE ARG A 8 4.535 -13.371 -14.117 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.510 -14.626 -16.009 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.242 -14.391 -17.216 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.649 -11.854 -15.412 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.636 -12.835 -16.881 1.00 0.00 H new ATOM 121 N ALA A 9 2.894 -15.086 -9.093 1.00 0.00 N ATOM 122 CA ALA A 9 3.451 -16.231 -8.393 1.00 0.00 C ATOM 123 C ALA A 9 2.380 -17.019 -7.681 1.00 0.00 C ATOM 124 O ALA A 9 2.640 -18.128 -7.215 1.00 0.00 O ATOM 125 CB ALA A 9 4.479 -15.739 -7.396 1.00 0.00 C ATOM 0 H ALA A 9 3.206 -14.183 -8.735 1.00 0.00 H new ATOM 0 HA ALA A 9 3.917 -16.894 -9.122 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.905 -16.589 -6.863 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.271 -15.207 -7.923 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.002 -15.066 -6.683 1.00 0.00 H new ATOM 131 N ARG A 10 1.171 -16.466 -7.562 1.00 0.00 N ATOM 132 CA ARG A 10 0.080 -17.120 -6.856 1.00 0.00 C ATOM 133 C ARG A 10 -0.934 -17.703 -7.831 1.00 0.00 C ATOM 134 O ARG A 10 -1.794 -18.495 -7.445 1.00 0.00 O ATOM 135 CB ARG A 10 -0.606 -16.091 -5.958 1.00 0.00 C ATOM 136 CG ARG A 10 -1.683 -16.774 -5.117 1.00 0.00 C ATOM 137 CD ARG A 10 -2.236 -15.790 -4.087 1.00 0.00 C ATOM 138 NE ARG A 10 -3.127 -16.490 -3.164 1.00 0.00 N ATOM 139 CZ ARG A 10 -3.749 -15.843 -2.185 1.00 0.00 C ATOM 140 NH1 ARG A 10 -4.540 -16.493 -1.372 1.00 0.00 N ATOM 141 NH2 ARG A 10 -3.573 -14.560 -2.036 1.00 0.00 N ATOM 0 H ARG A 10 0.927 -15.556 -7.952 1.00 0.00 H new ATOM 0 HA ARG A 10 0.484 -17.939 -6.261 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.128 -15.615 -5.308 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.051 -15.304 -6.566 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.487 -17.132 -5.760 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.266 -17.646 -4.613 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.417 -15.327 -3.536 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.776 -14.988 -4.590 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.274 -17.493 -3.274 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.679 -17.497 -1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.018 -15.997 -0.620 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.957 -14.052 -2.671 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.051 -14.064 -1.284 1.00 0.00 H new ATOM 155 N MET A 11 -0.843 -17.299 -9.102 1.00 0.00 N ATOM 156 CA MET A 11 -1.771 -17.766 -10.138 1.00 0.00 C ATOM 157 C MET A 11 -1.019 -18.431 -11.278 1.00 0.00 C ATOM 158 O MET A 11 0.159 -18.153 -11.500 1.00 0.00 O ATOM 159 CB MET A 11 -2.615 -16.596 -10.646 1.00 0.00 C ATOM 160 CG MET A 11 -1.713 -15.385 -10.964 1.00 0.00 C ATOM 161 SD MET A 11 -2.495 -13.857 -10.392 1.00 0.00 S ATOM 162 CE MET A 11 -3.958 -13.958 -11.438 1.00 0.00 C ATOM 0 H MET A 11 -0.134 -16.648 -9.439 1.00 0.00 H new ATOM 0 HA MET A 11 -2.436 -18.512 -9.703 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.163 -16.895 -11.540 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.356 -16.320 -9.895 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.743 -15.508 -10.482 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.531 -15.329 -12.037 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.471 -12.996 -11.440 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.661 -14.213 -12.455 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.628 -14.726 -11.053 1.00 0.00 H new ATOM 172 N THR A 12 -1.705 -19.272 -12.027 1.00 0.00 N ATOM 173 CA THR A 12 -1.094 -19.922 -13.181 1.00 0.00 C ATOM 174 C THR A 12 -0.926 -18.920 -14.329 1.00 0.00 C ATOM 175 O THR A 12 -1.571 -17.871 -14.349 1.00 0.00 O ATOM 176 CB THR A 12 -1.975 -21.078 -13.642 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.241 -20.573 -14.050 1.00 0.00 O ATOM 178 CG2 THR A 12 -2.156 -22.059 -12.488 1.00 0.00 C ATOM 0 H THR A 12 -2.680 -19.523 -11.863 1.00 0.00 H new ATOM 0 HA THR A 12 -0.113 -20.299 -12.893 1.00 0.00 H new ATOM 0 HB THR A 12 -1.506 -21.590 -14.483 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.930 -21.251 -13.890 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.785 -22.888 -12.811 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.183 -22.441 -12.179 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.629 -21.550 -11.648 1.00 0.00 H new ATOM 186 N HIS A 13 -0.060 -19.262 -15.282 1.00 0.00 N ATOM 187 CA HIS A 13 0.187 -18.402 -16.435 1.00 0.00 C ATOM 188 C HIS A 13 -1.048 -18.338 -17.318 1.00 0.00 C ATOM 189 O HIS A 13 -1.412 -17.259 -17.792 1.00 0.00 O ATOM 190 CB HIS A 13 1.374 -18.917 -17.242 1.00 0.00 C ATOM 191 CG HIS A 13 2.639 -18.682 -16.468 1.00 0.00 C ATOM 192 ND1 HIS A 13 3.048 -19.528 -15.449 1.00 0.00 N ATOM 193 CD2 HIS A 13 3.599 -17.705 -16.554 1.00 0.00 C ATOM 194 CE1 HIS A 13 4.210 -19.048 -14.967 1.00 0.00 C ATOM 195 NE2 HIS A 13 4.590 -17.939 -15.606 1.00 0.00 N ATOM 0 H HIS A 13 0.481 -20.127 -15.277 1.00 0.00 H new ATOM 0 HA HIS A 13 0.417 -17.400 -16.072 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.253 -19.980 -17.450 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.423 -18.408 -18.204 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.587 -16.880 -17.251 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.767 -19.504 -14.162 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.428 -17.382 -15.436 1.00 0.00 H new ATOM 203 N LYS A 14 -1.700 -19.474 -17.553 1.00 0.00 N ATOM 204 CA LYS A 14 -2.881 -19.505 -18.403 1.00 0.00 C ATOM 205 C LYS A 14 -3.963 -18.605 -17.816 1.00 0.00 C ATOM 206 O LYS A 14 -4.646 -17.885 -18.543 1.00 0.00 O ATOM 207 CB LYS A 14 -3.386 -20.947 -18.509 1.00 0.00 C ATOM 208 CG LYS A 14 -3.860 -21.419 -17.126 1.00 0.00 C ATOM 209 CD LYS A 14 -4.173 -22.911 -17.167 1.00 0.00 C ATOM 210 CE LYS A 14 -4.619 -23.373 -15.777 1.00 0.00 C ATOM 211 NZ LYS A 14 -4.922 -24.831 -15.815 1.00 0.00 N ATOM 0 H LYS A 14 -1.430 -20.379 -17.168 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.629 -19.140 -19.399 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.204 -21.007 -19.227 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.592 -21.597 -18.876 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.090 -21.220 -16.380 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.746 -20.861 -16.825 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.957 -23.110 -17.898 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.293 -23.470 -17.484 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.836 -23.172 -15.046 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.501 -22.815 -15.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.225 -25.147 -14.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.683 -25.010 -16.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.070 -25.355 -16.099 1.00 0.00 H new ATOM 225 N GLU A 15 -4.130 -18.664 -16.509 1.00 0.00 N ATOM 226 CA GLU A 15 -5.158 -17.864 -15.855 1.00 0.00 C ATOM 227 C GLU A 15 -4.800 -16.387 -15.909 1.00 0.00 C ATOM 228 O GLU A 15 -5.643 -15.541 -16.200 1.00 0.00 O ATOM 229 CB GLU A 15 -5.304 -18.307 -14.402 1.00 0.00 C ATOM 230 CG GLU A 15 -6.488 -17.577 -13.763 1.00 0.00 C ATOM 231 CD GLU A 15 -6.663 -18.030 -12.318 1.00 0.00 C ATOM 232 OE1 GLU A 15 -6.098 -19.053 -11.967 1.00 0.00 O ATOM 233 OE2 GLU A 15 -7.355 -17.345 -11.584 1.00 0.00 O ATOM 0 H GLU A 15 -3.577 -19.248 -15.882 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.103 -18.012 -16.378 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.458 -19.385 -14.353 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.389 -18.090 -13.851 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.323 -16.500 -13.797 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.398 -17.778 -14.328 1.00 0.00 H new ATOM 240 N PHE A 16 -3.544 -16.092 -15.619 1.00 0.00 N ATOM 241 CA PHE A 16 -3.073 -14.718 -15.631 1.00 0.00 C ATOM 242 C PHE A 16 -3.227 -14.084 -17.004 1.00 0.00 C ATOM 243 O PHE A 16 -3.717 -12.959 -17.111 1.00 0.00 O ATOM 244 CB PHE A 16 -1.597 -14.649 -15.241 1.00 0.00 C ATOM 245 CG PHE A 16 -1.157 -13.204 -15.160 1.00 0.00 C ATOM 246 CD1 PHE A 16 -0.651 -12.561 -16.298 1.00 0.00 C ATOM 247 CD2 PHE A 16 -1.247 -12.509 -13.948 1.00 0.00 C ATOM 248 CE1 PHE A 16 -0.238 -11.225 -16.224 1.00 0.00 C ATOM 249 CE2 PHE A 16 -0.834 -11.173 -13.874 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.330 -10.532 -15.012 1.00 0.00 C ATOM 0 H PHE A 16 -2.835 -16.783 -15.373 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.682 -14.173 -14.910 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.441 -15.141 -14.281 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.992 -15.183 -15.974 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.580 -13.097 -17.233 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.635 -13.003 -13.070 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.151 -10.730 -17.102 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -0.904 -10.637 -12.939 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.012 -9.502 -14.954 1.00 0.00 H new ATOM 260 N ASN A 17 -2.848 -14.800 -18.060 1.00 0.00 N ATOM 261 CA ASN A 17 -2.988 -14.294 -19.410 1.00 0.00 C ATOM 262 C ASN A 17 -4.465 -14.075 -19.744 1.00 0.00 C ATOM 263 O ASN A 17 -4.819 -13.086 -20.386 1.00 0.00 O ATOM 264 CB ASN A 17 -2.346 -15.276 -20.412 1.00 0.00 C ATOM 265 CG ASN A 17 -3.415 -16.134 -21.099 1.00 0.00 C ATOM 266 OD1 ASN A 17 -3.648 -17.332 -20.660 1.00 0.00 O flip ATOM 267 ND2 ASN A 17 -4.067 -15.681 -22.038 1.00 0.00 N flip ATOM 0 H ASN A 17 -2.442 -15.734 -17.999 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.473 -13.336 -19.483 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.783 -14.720 -21.162 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.636 -15.920 -19.892 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.881 -14.738 -22.380 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.794 -16.248 -22.474 1.00 0.00 H new ATOM 274 N TYR A 18 -5.326 -15.019 -19.348 1.00 0.00 N ATOM 275 CA TYR A 18 -6.742 -14.950 -19.659 1.00 0.00 C ATOM 276 C TYR A 18 -7.380 -13.708 -19.076 1.00 0.00 C ATOM 277 O TYR A 18 -8.023 -12.919 -19.767 1.00 0.00 O ATOM 278 CB TYR A 18 -7.441 -16.214 -19.138 1.00 0.00 C ATOM 279 CG TYR A 18 -8.936 -16.074 -19.325 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.559 -16.617 -20.456 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.695 -15.388 -18.373 1.00 0.00 C ATOM 282 CE1 TYR A 18 -10.942 -16.473 -20.629 1.00 0.00 C ATOM 283 CE2 TYR A 18 -11.074 -15.245 -18.545 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.700 -15.787 -19.672 1.00 0.00 C ATOM 285 OH TYR A 18 -13.061 -15.644 -19.840 1.00 0.00 O ATOM 0 H TYR A 18 -5.056 -15.841 -18.808 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.856 -14.892 -20.742 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.077 -17.091 -19.673 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.208 -16.364 -18.084 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -8.974 -17.146 -21.194 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -9.214 -14.967 -17.502 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.423 -16.891 -21.501 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.657 -14.715 -17.807 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.522 -15.916 -19.019 1.00 0.00 H new ATOM 295 N LYS A 19 -7.183 -13.558 -17.778 1.00 0.00 N ATOM 296 CA LYS A 19 -7.735 -12.442 -17.046 1.00 0.00 C ATOM 297 C LYS A 19 -7.164 -11.130 -17.551 1.00 0.00 C ATOM 298 O LYS A 19 -7.863 -10.124 -17.651 1.00 0.00 O ATOM 299 CB LYS A 19 -7.445 -12.587 -15.548 1.00 0.00 C ATOM 300 CG LYS A 19 -7.974 -13.933 -15.018 1.00 0.00 C ATOM 301 CD LYS A 19 -9.487 -13.859 -14.789 1.00 0.00 C ATOM 302 CE LYS A 19 -9.985 -15.198 -14.249 1.00 0.00 C ATOM 303 NZ LYS A 19 -11.452 -15.112 -14.011 1.00 0.00 N ATOM 0 H LYS A 19 -6.638 -14.205 -17.208 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.814 -12.439 -17.203 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.371 -12.518 -15.372 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.911 -11.767 -15.001 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.746 -14.726 -15.730 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.471 -14.187 -14.085 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.721 -13.061 -14.084 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.996 -13.619 -15.723 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.765 -15.995 -14.959 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.468 -15.446 -13.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.638 -15.104 -12.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.822 -14.239 -14.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.922 -15.934 -14.442 1.00 0.00 H new ATOM 317 N SER A 20 -5.876 -11.148 -17.855 1.00 0.00 N ATOM 318 CA SER A 20 -5.212 -9.953 -18.334 1.00 0.00 C ATOM 319 C SER A 20 -5.862 -9.410 -19.611 1.00 0.00 C ATOM 320 O SER A 20 -6.077 -8.211 -19.776 1.00 0.00 O ATOM 321 CB SER A 20 -3.726 -10.203 -18.562 1.00 0.00 C ATOM 322 OG SER A 20 -3.576 -11.252 -19.508 1.00 0.00 O ATOM 0 H SER A 20 -5.277 -11.970 -17.779 1.00 0.00 H new ATOM 0 HA SER A 20 -5.322 -9.197 -17.557 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.242 -9.296 -18.925 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.240 -10.469 -17.623 1.00 0.00 H new ATOM 0 HG SER A 20 -4.416 -11.752 -19.578 1.00 0.00 H new ATOM 328 N ASN A 21 -6.193 -10.362 -20.489 1.00 0.00 N ATOM 329 CA ASN A 21 -6.861 -10.049 -21.746 1.00 0.00 C ATOM 330 C ASN A 21 -8.238 -9.457 -21.473 1.00 0.00 C ATOM 331 O ASN A 21 -8.682 -8.551 -22.178 1.00 0.00 O ATOM 332 CB ASN A 21 -7.007 -11.299 -22.616 1.00 0.00 C ATOM 333 CG ASN A 21 -7.725 -10.947 -23.919 1.00 0.00 C ATOM 334 OD1 ASN A 21 -8.183 -9.818 -24.090 1.00 0.00 O ATOM 335 ND2 ASN A 21 -7.843 -11.846 -24.854 1.00 0.00 N ATOM 0 H ASN A 21 -6.007 -11.355 -20.348 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.250 -9.322 -22.281 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.024 -11.717 -22.834 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.567 -12.064 -22.078 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.315 -11.614 -25.728 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.463 -12.782 -24.712 1.00 0.00 H new ATOM 342 N VAL A 22 -8.913 -9.960 -20.437 1.00 0.00 N ATOM 343 CA VAL A 22 -10.242 -9.469 -20.071 1.00 0.00 C ATOM 344 C VAL A 22 -10.179 -8.008 -19.635 1.00 0.00 C ATOM 345 O VAL A 22 -10.972 -7.181 -20.085 1.00 0.00 O ATOM 346 CB VAL A 22 -10.815 -10.315 -18.939 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.158 -9.730 -18.492 1.00 0.00 C ATOM 348 CG2 VAL A 22 -11.021 -11.749 -19.435 1.00 0.00 C ATOM 0 H VAL A 22 -8.561 -10.706 -19.838 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.887 -9.544 -20.946 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.123 -10.315 -18.096 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.567 -10.335 -17.683 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.011 -8.708 -18.143 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.853 -9.730 -19.332 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.431 -12.358 -18.629 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.714 -11.747 -20.276 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.065 -12.165 -19.754 1.00 0.00 H new ATOM 358 N CYS A 23 -9.225 -7.701 -18.759 1.00 0.00 N ATOM 359 CA CYS A 23 -9.054 -6.344 -18.267 1.00 0.00 C ATOM 360 C CYS A 23 -8.572 -5.442 -19.399 1.00 0.00 C ATOM 361 O CYS A 23 -9.005 -4.292 -19.485 1.00 0.00 O ATOM 362 CB CYS A 23 -8.021 -6.294 -17.133 1.00 0.00 C ATOM 363 SG CYS A 23 -8.721 -6.948 -15.595 1.00 0.00 S ATOM 0 H CYS A 23 -8.561 -8.375 -18.378 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.017 -6.002 -17.889 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.140 -6.872 -17.412 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.692 -5.266 -16.980 1.00 0.00 H new ATOM 368 N ASN A 24 -7.691 -5.912 -20.261 1.00 0.00 N ATOM 369 CA ASN A 24 -7.191 -5.100 -21.348 1.00 0.00 C ATOM 370 C ASN A 24 -8.315 -4.767 -22.315 1.00 0.00 C ATOM 371 O ASN A 24 -8.275 -3.722 -22.977 1.00 0.00 O ATOM 372 CB ASN A 24 -6.077 -5.839 -22.072 1.00 0.00 C ATOM 373 CG ASN A 24 -4.817 -5.839 -21.215 1.00 0.00 C ATOM 374 OD1 ASN A 24 -4.470 -4.757 -20.576 1.00 0.00 O flip ATOM 375 ND2 ASN A 24 -4.131 -6.856 -21.125 1.00 0.00 N flip ATOM 0 H ASN A 24 -7.307 -6.856 -20.227 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.795 -4.169 -20.943 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.385 -6.863 -22.283 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.876 -5.363 -23.031 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.404 -7.702 -21.626 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.289 -6.854 -20.550 1.00 0.00 H new ATOM 382 N GLY A 25 -9.330 -5.636 -22.421 1.00 0.00 N ATOM 383 CA GLY A 25 -10.435 -5.375 -23.328 1.00 0.00 C ATOM 384 C GLY A 25 -11.483 -4.505 -22.667 1.00 0.00 C ATOM 385 O GLY A 25 -12.545 -4.270 -23.245 1.00 0.00 O ATOM 0 H GLY A 25 -9.401 -6.508 -21.897 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.064 -4.884 -24.228 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.884 -6.318 -23.641 1.00 0.00 H new ATOM 389 N CYS A 26 -11.219 -4.078 -21.427 1.00 0.00 N ATOM 390 CA CYS A 26 -12.187 -3.316 -20.665 1.00 0.00 C ATOM 391 C CYS A 26 -12.247 -1.882 -21.093 1.00 0.00 C ATOM 392 O CYS A 26 -13.336 -1.311 -21.093 1.00 0.00 O ATOM 393 CB CYS A 26 -11.898 -3.382 -19.174 1.00 0.00 C ATOM 394 SG CYS A 26 -13.274 -2.577 -18.309 1.00 0.00 S ATOM 0 H CYS A 26 -10.340 -4.252 -20.939 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.155 -3.775 -20.865 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.796 -4.418 -18.850 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.957 -2.882 -18.944 1.00 0.00 H new ATOM 399 N GLY A 27 -11.154 -1.289 -21.562 1.00 0.00 N ATOM 400 CA GLY A 27 -11.163 0.058 -22.050 1.00 0.00 C ATOM 401 C GLY A 27 -10.099 0.901 -21.342 1.00 0.00 C ATOM 402 O GLY A 27 -8.915 0.562 -21.377 1.00 0.00 O ATOM 0 H GLY A 27 -10.242 -1.743 -21.608 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.980 0.061 -23.125 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.147 0.500 -21.893 1.00 0.00 H new ATOM 406 N ASP A 28 -10.518 1.986 -20.689 1.00 0.00 N ATOM 407 CA ASP A 28 -9.581 2.858 -19.962 1.00 0.00 C ATOM 408 C ASP A 28 -9.550 2.464 -18.482 1.00 0.00 C ATOM 409 O ASP A 28 -8.994 3.185 -17.654 1.00 0.00 O ATOM 410 CB ASP A 28 -10.023 4.308 -20.123 1.00 0.00 C ATOM 411 CG ASP A 28 -9.789 4.758 -21.559 1.00 0.00 C ATOM 412 OD1 ASP A 28 -9.061 4.078 -22.261 1.00 0.00 O ATOM 413 OD2 ASP A 28 -10.347 5.776 -21.938 1.00 0.00 O ATOM 0 H ASP A 28 -11.492 2.285 -20.646 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.576 2.745 -20.369 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.078 4.407 -19.868 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.467 4.946 -19.436 1.00 0.00 H new ATOM 418 N GLN A 29 -10.128 1.325 -18.152 1.00 0.00 N ATOM 419 CA GLN A 29 -10.134 0.850 -16.766 1.00 0.00 C ATOM 420 C GLN A 29 -9.068 -0.215 -16.582 1.00 0.00 C ATOM 421 O GLN A 29 -9.019 -0.888 -15.556 1.00 0.00 O ATOM 422 CB GLN A 29 -11.498 0.290 -16.388 1.00 0.00 C ATOM 423 CG GLN A 29 -12.582 1.313 -16.727 1.00 0.00 C ATOM 424 CD GLN A 29 -12.824 1.330 -18.233 1.00 0.00 C ATOM 425 OE1 GLN A 29 -12.896 2.471 -18.862 1.00 0.00 O flip ATOM 426 NE2 GLN A 29 -12.942 0.274 -18.853 1.00 0.00 N flip ATOM 0 H GLN A 29 -10.599 0.709 -18.814 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.919 1.695 -16.112 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.682 -0.641 -16.924 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.524 0.056 -15.324 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.505 1.065 -16.204 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.279 2.303 -16.387 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.885 -0.617 -18.359 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.096 0.289 -19.861 1.00 0.00 H new ATOM 435 N VAL A 30 -8.231 -0.383 -17.602 1.00 0.00 N ATOM 436 CA VAL A 30 -7.183 -1.401 -17.551 1.00 0.00 C ATOM 437 C VAL A 30 -6.498 -1.421 -16.205 1.00 0.00 C ATOM 438 O VAL A 30 -6.371 -2.479 -15.588 1.00 0.00 O ATOM 439 CB VAL A 30 -6.128 -1.140 -18.625 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.261 -2.385 -18.827 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.805 -0.753 -19.934 1.00 0.00 C ATOM 0 H VAL A 30 -8.255 0.163 -18.463 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.664 -2.364 -17.724 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.489 -0.319 -18.301 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.513 -2.187 -19.595 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.762 -2.637 -17.891 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.889 -3.219 -19.139 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.047 -0.568 -20.695 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.457 -1.564 -20.260 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.396 0.150 -19.785 1.00 0.00 H new ATOM 451 N ALA A 31 -6.028 -0.260 -15.742 1.00 0.00 N ATOM 452 CA ALA A 31 -5.324 -0.189 -14.492 1.00 0.00 C ATOM 453 C ALA A 31 -6.208 -0.515 -13.311 1.00 0.00 C ATOM 454 O ALA A 31 -5.786 -1.198 -12.388 1.00 0.00 O ATOM 455 CB ALA A 31 -4.609 1.154 -14.320 1.00 0.00 C ATOM 0 H ALA A 31 -6.130 0.633 -16.224 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.556 -0.962 -14.522 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.088 1.169 -13.363 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.889 1.289 -15.127 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.340 1.962 -14.348 1.00 0.00 H new ATOM 461 N ALA A 32 -7.450 -0.020 -13.341 1.00 0.00 N ATOM 462 CA ALA A 32 -8.388 -0.271 -12.272 1.00 0.00 C ATOM 463 C ALA A 32 -8.717 -1.763 -12.219 1.00 0.00 C ATOM 464 O ALA A 32 -8.798 -2.372 -11.155 1.00 0.00 O ATOM 465 CB ALA A 32 -9.680 0.516 -12.548 1.00 0.00 C ATOM 0 H ALA A 32 -7.817 0.555 -14.099 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.953 0.041 -11.323 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.396 0.333 -11.746 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.454 1.581 -12.597 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.108 0.192 -13.497 1.00 0.00 H new ATOM 471 N CYS A 33 -8.899 -2.313 -13.416 1.00 0.00 N ATOM 472 CA CYS A 33 -9.238 -3.727 -13.543 1.00 0.00 C ATOM 473 C CYS A 33 -8.084 -4.606 -13.090 1.00 0.00 C ATOM 474 O CYS A 33 -8.276 -5.697 -12.543 1.00 0.00 O ATOM 475 CB CYS A 33 -9.607 -4.070 -14.985 1.00 0.00 C ATOM 476 SG CYS A 33 -10.277 -5.756 -15.100 1.00 0.00 S ATOM 0 H CYS A 33 -8.819 -1.810 -14.300 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.099 -3.917 -12.902 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.342 -3.356 -15.356 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.726 -3.980 -15.621 1.00 0.00 H new ATOM 481 N GLU A 34 -6.863 -4.113 -13.326 1.00 0.00 N ATOM 482 CA GLU A 34 -5.653 -4.835 -12.965 1.00 0.00 C ATOM 483 C GLU A 34 -5.323 -4.635 -11.513 1.00 0.00 C ATOM 484 O GLU A 34 -4.481 -5.352 -10.970 1.00 0.00 O ATOM 485 CB GLU A 34 -4.482 -4.356 -13.822 1.00 0.00 C ATOM 486 CG GLU A 34 -4.533 -4.998 -15.202 1.00 0.00 C ATOM 487 CD GLU A 34 -3.587 -4.290 -16.152 1.00 0.00 C ATOM 488 OE1 GLU A 34 -2.827 -3.457 -15.692 1.00 0.00 O ATOM 489 OE2 GLU A 34 -3.636 -4.598 -17.330 1.00 0.00 O ATOM 0 H GLU A 34 -6.694 -3.210 -13.769 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.826 -5.896 -13.142 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.514 -3.271 -13.918 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.540 -4.605 -13.333 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.264 -6.052 -15.130 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.550 -4.955 -15.592 1.00 0.00 H new ATOM 496 N ALA A 35 -5.907 -3.629 -10.869 1.00 0.00 N ATOM 497 CA ALA A 35 -5.603 -3.284 -9.500 1.00 0.00 C ATOM 498 C ALA A 35 -5.581 -4.471 -8.567 1.00 0.00 C ATOM 499 O ALA A 35 -4.572 -4.745 -7.922 1.00 0.00 O ATOM 500 CB ALA A 35 -6.686 -2.355 -8.972 1.00 0.00 C ATOM 0 H ALA A 35 -6.612 -3.028 -11.296 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.612 -2.831 -9.519 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.465 -2.089 -7.938 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.718 -1.451 -9.580 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.652 -2.858 -9.018 1.00 0.00 H new ATOM 506 N GLU A 36 -6.705 -5.160 -8.485 1.00 0.00 N ATOM 507 CA GLU A 36 -6.806 -6.294 -7.577 1.00 0.00 C ATOM 508 C GLU A 36 -6.634 -7.633 -8.279 1.00 0.00 C ATOM 509 O GLU A 36 -7.376 -8.575 -8.029 1.00 0.00 O ATOM 510 CB GLU A 36 -8.143 -6.246 -6.853 1.00 0.00 C ATOM 511 CG GLU A 36 -8.236 -4.951 -6.040 1.00 0.00 C ATOM 512 CD GLU A 36 -7.262 -4.987 -4.866 1.00 0.00 C ATOM 513 OE1 GLU A 36 -7.099 -3.959 -4.227 1.00 0.00 O ATOM 514 OE2 GLU A 36 -6.705 -6.042 -4.613 1.00 0.00 O ATOM 0 H GLU A 36 -7.548 -4.962 -9.024 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.988 -6.212 -6.862 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.960 -6.296 -7.572 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.244 -7.109 -6.195 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.013 -4.097 -6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.253 -4.818 -5.672 1.00 0.00 H new ATOM 521 N CYS A 37 -5.674 -7.716 -9.201 1.00 0.00 N ATOM 522 CA CYS A 37 -5.469 -8.954 -9.942 1.00 0.00 C ATOM 523 C CYS A 37 -6.777 -9.385 -10.586 1.00 0.00 C ATOM 524 O CYS A 37 -7.114 -10.565 -10.614 1.00 0.00 O ATOM 525 CB CYS A 37 -4.917 -10.062 -9.023 1.00 0.00 C ATOM 526 SG CYS A 37 -3.342 -10.665 -9.637 1.00 0.00 S ATOM 0 H CYS A 37 -5.040 -6.956 -9.447 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.730 -8.779 -10.724 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.795 -9.676 -8.011 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.630 -10.884 -8.967 1.00 0.00 H new ATOM 531 N PHE A 38 -7.511 -8.443 -11.137 1.00 0.00 N ATOM 532 CA PHE A 38 -8.753 -8.754 -11.805 1.00 0.00 C ATOM 533 C PHE A 38 -9.818 -9.139 -10.803 1.00 0.00 C ATOM 534 O PHE A 38 -10.917 -9.531 -11.185 1.00 0.00 O ATOM 535 CB PHE A 38 -8.562 -9.858 -12.878 1.00 0.00 C ATOM 536 CG PHE A 38 -7.101 -9.923 -13.281 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.378 -11.121 -13.161 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.461 -8.783 -13.763 1.00 0.00 C ATOM 539 CE1 PHE A 38 -5.033 -11.170 -13.524 1.00 0.00 C ATOM 540 CE2 PHE A 38 -5.116 -8.841 -14.124 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.405 -10.029 -14.011 1.00 0.00 C ATOM 0 H PHE A 38 -7.267 -7.453 -11.135 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.087 -7.855 -12.324 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.885 -10.822 -12.485 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.182 -9.645 -13.749 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.866 -12.008 -12.786 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.006 -7.856 -13.857 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.480 -12.092 -13.427 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.622 -7.955 -14.495 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.365 -10.066 -14.301 1.00 0.00 H new ATOM 551 N ARG A 39 -9.503 -9.005 -9.511 1.00 0.00 N ATOM 552 CA ARG A 39 -10.438 -9.308 -8.441 1.00 0.00 C ATOM 553 C ARG A 39 -11.125 -8.009 -8.013 1.00 0.00 C ATOM 554 O ARG A 39 -10.820 -7.436 -6.971 1.00 0.00 O ATOM 555 CB ARG A 39 -9.705 -9.938 -7.252 1.00 0.00 C ATOM 556 CG ARG A 39 -10.718 -10.557 -6.302 1.00 0.00 C ATOM 557 CD ARG A 39 -9.982 -11.175 -5.114 1.00 0.00 C ATOM 558 NE ARG A 39 -9.313 -10.134 -4.338 1.00 0.00 N ATOM 559 CZ ARG A 39 -8.505 -10.443 -3.329 1.00 0.00 C ATOM 560 NH1 ARG A 39 -7.918 -9.498 -2.647 1.00 0.00 N ATOM 561 NH2 ARG A 39 -8.300 -11.694 -3.020 1.00 0.00 N ATOM 0 H ARG A 39 -8.592 -8.683 -9.185 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.182 -10.022 -8.794 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.007 -10.699 -7.603 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.117 -9.182 -6.732 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.420 -9.798 -5.955 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.301 -11.318 -6.820 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.687 -11.714 -4.481 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.251 -11.902 -5.468 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.468 -9.154 -4.574 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.079 -8.520 -2.888 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.298 -9.737 -1.873 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.759 -12.433 -3.552 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.680 -11.933 -2.246 1.00 0.00 H new ATOM 575 N ASN A 40 -12.066 -7.574 -8.845 1.00 0.00 N ATOM 576 CA ASN A 40 -12.808 -6.336 -8.554 1.00 0.00 C ATOM 577 C ASN A 40 -14.113 -6.307 -9.328 1.00 0.00 C ATOM 578 O ASN A 40 -14.360 -7.149 -10.194 1.00 0.00 O ATOM 579 CB ASN A 40 -11.929 -5.134 -8.900 1.00 0.00 C ATOM 580 CG ASN A 40 -11.414 -5.258 -10.323 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.103 -5.773 -11.196 1.00 0.00 O ATOM 582 ND2 ASN A 40 -10.221 -4.817 -10.607 1.00 0.00 N ATOM 0 H ASN A 40 -12.334 -8.043 -9.710 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.057 -6.296 -7.493 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.500 -4.212 -8.791 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.091 -5.074 -8.205 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.859 -4.900 -11.557 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.649 -4.389 -9.879 1.00 0.00 H new ATOM 589 N ASP A 41 -14.970 -5.338 -8.984 1.00 0.00 N ATOM 590 CA ASP A 41 -16.266 -5.235 -9.633 1.00 0.00 C ATOM 591 C ASP A 41 -16.070 -4.810 -11.070 1.00 0.00 C ATOM 592 O ASP A 41 -16.848 -5.223 -11.925 1.00 0.00 O ATOM 593 CB ASP A 41 -17.153 -4.237 -8.883 1.00 0.00 C ATOM 594 CG ASP A 41 -17.238 -4.604 -7.407 1.00 0.00 C ATOM 595 OD1 ASP A 41 -17.467 -3.709 -6.608 1.00 0.00 O ATOM 596 OD2 ASP A 41 -17.062 -5.768 -7.097 1.00 0.00 O ATOM 0 H ASP A 41 -14.787 -4.630 -8.273 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.764 -6.205 -9.617 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -16.750 -3.230 -8.991 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -18.152 -4.229 -9.320 1.00 0.00 H new ATOM 601 N VAL A 42 -15.052 -4.016 -11.384 1.00 0.00 N ATOM 602 CA VAL A 42 -14.799 -3.597 -12.742 1.00 0.00 C ATOM 603 C VAL A 42 -14.496 -4.822 -13.600 1.00 0.00 C ATOM 604 O VAL A 42 -15.010 -4.957 -14.708 1.00 0.00 O ATOM 605 CB VAL A 42 -13.640 -2.607 -12.781 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.123 -2.454 -14.203 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.098 -1.239 -12.264 1.00 0.00 C ATOM 0 H VAL A 42 -14.387 -3.651 -10.702 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.682 -3.097 -13.140 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.841 -2.989 -12.145 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.296 -1.744 -14.215 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.777 -3.420 -14.570 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -13.925 -2.088 -14.844 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.263 -0.540 -12.296 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.908 -0.866 -12.891 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.450 -1.337 -11.237 1.00 0.00 H new ATOM 617 N TYR A 43 -13.676 -5.725 -13.070 1.00 0.00 N ATOM 618 CA TYR A 43 -13.334 -6.937 -13.784 1.00 0.00 C ATOM 619 C TYR A 43 -14.617 -7.665 -14.127 1.00 0.00 C ATOM 620 O TYR A 43 -14.815 -8.078 -15.268 1.00 0.00 O ATOM 621 CB TYR A 43 -12.444 -7.833 -12.901 1.00 0.00 C ATOM 622 CG TYR A 43 -12.366 -9.226 -13.486 1.00 0.00 C ATOM 623 CD1 TYR A 43 -11.588 -9.468 -14.621 1.00 0.00 C ATOM 624 CD2 TYR A 43 -13.083 -10.274 -12.892 1.00 0.00 C ATOM 625 CE1 TYR A 43 -11.530 -10.756 -15.165 1.00 0.00 C ATOM 626 CE2 TYR A 43 -13.023 -11.560 -13.435 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.246 -11.801 -14.572 1.00 0.00 C ATOM 628 OH TYR A 43 -12.186 -13.070 -15.111 1.00 0.00 O ATOM 0 H TYR A 43 -13.241 -5.635 -12.152 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.786 -6.693 -14.694 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.444 -7.405 -12.826 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.848 -7.877 -11.890 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -11.032 -8.662 -15.078 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -13.683 -10.087 -12.013 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -10.931 -10.943 -16.044 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -13.576 -12.367 -12.977 1.00 0.00 H new ATOM 0 HH TYR A 43 -12.043 -13.008 -16.079 1.00 0.00 H new ATOM 638 N THR A 44 -15.485 -7.822 -13.140 1.00 0.00 N ATOM 639 CA THR A 44 -16.737 -8.509 -13.374 1.00 0.00 C ATOM 640 C THR A 44 -17.538 -7.843 -14.483 1.00 0.00 C ATOM 641 O THR A 44 -17.977 -8.491 -15.417 1.00 0.00 O ATOM 642 CB THR A 44 -17.566 -8.600 -12.090 1.00 0.00 C ATOM 643 OG1 THR A 44 -16.888 -9.442 -11.169 1.00 0.00 O ATOM 644 CG2 THR A 44 -18.953 -9.184 -12.397 1.00 0.00 C ATOM 0 H THR A 44 -15.346 -7.488 -12.186 1.00 0.00 H new ATOM 0 HA THR A 44 -16.496 -9.522 -13.696 1.00 0.00 H new ATOM 0 HB THR A 44 -17.692 -7.604 -11.665 1.00 0.00 H new ATOM 0 HG1 THR A 44 -17.408 -9.507 -10.341 1.00 0.00 H new ATOM 0 HG21 THR A 44 -19.534 -9.244 -11.477 1.00 0.00 H new ATOM 0 HG22 THR A 44 -19.469 -8.541 -13.110 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.842 -10.182 -12.822 1.00 0.00 H new ATOM 652 N ALA A 45 -17.706 -6.518 -14.372 1.00 0.00 N ATOM 653 CA ALA A 45 -18.426 -5.680 -15.334 1.00 0.00 C ATOM 654 C ALA A 45 -17.799 -5.835 -16.711 1.00 0.00 C ATOM 655 O ALA A 45 -18.498 -6.010 -17.705 1.00 0.00 O ATOM 656 CB ALA A 45 -18.248 -4.224 -14.853 1.00 0.00 C ATOM 0 H ALA A 45 -17.332 -5.986 -13.586 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.478 -5.958 -15.399 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.766 -3.550 -15.535 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.665 -4.118 -13.851 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.187 -3.975 -14.833 1.00 0.00 H new ATOM 662 N CYS A 46 -16.459 -5.789 -16.747 1.00 0.00 N ATOM 663 CA CYS A 46 -15.751 -5.935 -18.021 1.00 0.00 C ATOM 664 C CYS A 46 -15.890 -7.361 -18.558 1.00 0.00 C ATOM 665 O CYS A 46 -16.118 -7.583 -19.750 1.00 0.00 O ATOM 666 CB CYS A 46 -14.265 -5.530 -17.883 1.00 0.00 C ATOM 667 SG CYS A 46 -14.174 -3.911 -17.066 1.00 0.00 S ATOM 0 H CYS A 46 -15.860 -5.656 -15.932 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.210 -5.258 -18.742 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.723 -6.277 -17.303 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.793 -5.485 -18.865 1.00 0.00 H new ATOM 672 N HIS A 47 -15.741 -8.327 -17.653 1.00 0.00 N ATOM 673 CA HIS A 47 -15.823 -9.730 -18.026 1.00 0.00 C ATOM 674 C HIS A 47 -17.229 -10.076 -18.476 1.00 0.00 C ATOM 675 O HIS A 47 -17.414 -10.778 -19.468 1.00 0.00 O ATOM 676 CB HIS A 47 -15.412 -10.611 -16.844 1.00 0.00 C ATOM 677 CG HIS A 47 -15.305 -12.040 -17.296 1.00 0.00 C ATOM 678 ND1 HIS A 47 -15.190 -12.383 -18.633 1.00 0.00 N ATOM 679 CD2 HIS A 47 -15.289 -13.225 -16.602 1.00 0.00 C ATOM 680 CE1 HIS A 47 -15.111 -13.724 -18.703 1.00 0.00 C ATOM 681 NE2 HIS A 47 -15.167 -14.288 -17.493 1.00 0.00 N ATOM 0 H HIS A 47 -15.564 -8.161 -16.662 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.140 -9.913 -18.856 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.457 -10.274 -16.440 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.145 -10.526 -16.042 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -15.360 -13.318 -15.528 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -15.014 -14.278 -19.625 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -15.129 -15.283 -17.270 1.00 0.00 H new ATOM 689 N GLU A 48 -18.218 -9.584 -17.743 1.00 0.00 N ATOM 690 CA GLU A 48 -19.607 -9.841 -18.061 1.00 0.00 C ATOM 691 C GLU A 48 -20.006 -9.133 -19.345 1.00 0.00 C ATOM 692 O GLU A 48 -20.925 -9.558 -20.045 1.00 0.00 O ATOM 693 CB GLU A 48 -20.507 -9.393 -16.914 1.00 0.00 C ATOM 694 CG GLU A 48 -20.144 -10.168 -15.628 1.00 0.00 C ATOM 695 CD GLU A 48 -20.898 -11.492 -15.571 1.00 0.00 C ATOM 696 OE1 GLU A 48 -22.092 -11.481 -15.812 1.00 0.00 O ATOM 697 OE2 GLU A 48 -20.267 -12.497 -15.282 1.00 0.00 O ATOM 0 H GLU A 48 -18.077 -9.000 -16.918 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.729 -10.914 -18.206 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -20.393 -8.322 -16.748 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.552 -9.566 -17.171 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -19.070 -10.353 -15.599 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -20.388 -9.566 -14.753 1.00 0.00 H new ATOM 704 N ALA A 49 -19.319 -8.024 -19.637 1.00 0.00 N ATOM 705 CA ALA A 49 -19.614 -7.231 -20.814 1.00 0.00 C ATOM 706 C ALA A 49 -19.060 -7.895 -22.060 1.00 0.00 C ATOM 707 O ALA A 49 -19.544 -7.659 -23.167 1.00 0.00 O ATOM 708 CB ALA A 49 -19.003 -5.833 -20.668 1.00 0.00 C ATOM 0 H ALA A 49 -18.555 -7.662 -19.067 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.697 -7.150 -20.910 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.229 -5.243 -21.556 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.423 -5.342 -19.790 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -17.922 -5.918 -20.554 1.00 0.00 H new ATOM 714 N GLN A 50 -18.042 -8.740 -21.877 1.00 0.00 N ATOM 715 CA GLN A 50 -17.438 -9.445 -23.009 1.00 0.00 C ATOM 716 C GLN A 50 -18.129 -10.792 -23.206 1.00 0.00 C ATOM 717 O GLN A 50 -18.338 -11.547 -22.255 1.00 0.00 O ATOM 718 CB GLN A 50 -15.945 -9.633 -22.765 1.00 0.00 C ATOM 719 CG GLN A 50 -15.244 -8.281 -22.806 1.00 0.00 C ATOM 720 CD GLN A 50 -13.765 -8.459 -22.489 1.00 0.00 C ATOM 721 OE1 GLN A 50 -13.298 -9.583 -22.305 1.00 0.00 O ATOM 722 NE2 GLN A 50 -12.995 -7.410 -22.413 1.00 0.00 N ATOM 0 H GLN A 50 -17.624 -8.950 -20.970 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.567 -8.854 -23.916 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.782 -10.109 -21.798 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.524 -10.295 -23.521 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.363 -7.829 -23.791 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -15.701 -7.602 -22.086 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -13.384 -6.480 -22.566 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.003 -7.520 -22.201 1.00 0.00 H new ATOM 731 N LYS A 51 -18.455 -11.090 -24.465 1.00 0.00 N ATOM 732 CA LYS A 51 -19.100 -12.353 -24.807 1.00 0.00 C ATOM 733 C LYS A 51 -18.246 -13.528 -24.339 1.00 0.00 C ATOM 734 O LYS A 51 -17.063 -13.536 -24.647 1.00 0.00 O ATOM 735 CB LYS A 51 -19.309 -12.446 -26.323 1.00 0.00 C ATOM 736 CG LYS A 51 -20.350 -11.414 -26.758 1.00 0.00 C ATOM 737 CD LYS A 51 -20.553 -11.499 -28.273 1.00 0.00 C ATOM 738 CE LYS A 51 -21.591 -10.463 -28.706 1.00 0.00 C ATOM 739 NZ LYS A 51 -21.809 -10.563 -30.177 1.00 0.00 N ATOM 0 H LYS A 51 -18.283 -10.475 -25.260 1.00 0.00 H new ATOM 0 HA LYS A 51 -20.067 -12.392 -24.306 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -18.367 -12.269 -26.842 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -19.640 -13.449 -26.595 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -21.294 -11.595 -26.243 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -20.022 -10.412 -26.480 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -19.609 -11.321 -28.788 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -20.884 -12.500 -28.551 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -22.529 -10.629 -28.176 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -21.251 -9.461 -28.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -22.515 -9.859 -30.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -20.913 -10.384 -30.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -22.151 -11.516 -30.413 1.00 0.00 H new