USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 271 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 15 ASN : amide:sc= -11.7! C(o=-19!,f=-27!) USER MOD Set 1.2: A 16 HIS : no HE2:sc= -7.39! C(o=-19!,f=-23!) USER MOD Set 1.3: A 34 CYS SG : rot 179:sc= 0.86 USER MOD Set 1.4: A 36 CYS SG : rot -145:sc= 0.0494! USER MOD Set 1.5: A 39 CYS SG : rot 149:sc= -1.11 USER MOD Set 2.1: A 10 CYS SG : rot 110:sc= 0.374 USER MOD Set 2.2: A 13 CYS SG : rot -84:sc= -5.35! USER MOD Set 2.3: A 25 HIS :FLIP no HE2:sc= -22.9! C(o=-33!,f=-31!) USER MOD Set 2.4: A 29 CYS SG : rot 109:sc= -3.01! USER MOD Single : A 9 ASN : amide:sc= -0.013 X(o=-0.013,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.965! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N ASN A 9 -19.602 7.517 -9.279 1.00 0.00 N ATOM 125 CA ASN A 9 -20.720 6.897 -10.050 1.00 0.00 C ATOM 126 C ASN A 9 -21.431 5.837 -9.214 1.00 0.00 C ATOM 127 O ASN A 9 -20.903 5.327 -8.246 1.00 0.00 O ATOM 128 CB ASN A 9 -20.068 6.269 -11.283 1.00 0.00 C ATOM 129 CG ASN A 9 -19.395 4.948 -10.903 1.00 0.00 C ATOM 130 OD1 ASN A 9 -18.297 4.938 -10.382 1.00 0.00 O ATOM 131 ND2 ASN A 9 -20.012 3.824 -11.145 1.00 0.00 N ATOM 0 HA ASN A 9 -21.476 7.632 -10.325 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -20.819 6.096 -12.053 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -19.332 6.954 -11.704 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -19.573 2.937 -10.897 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -20.934 3.832 -11.582 1.00 0.00 H new ATOM 138 N CYS A 10 -22.629 5.508 -9.591 1.00 0.00 N ATOM 139 CA CYS A 10 -23.399 4.483 -8.838 1.00 0.00 C ATOM 140 C CYS A 10 -22.894 3.085 -9.208 1.00 0.00 C ATOM 141 O CYS A 10 -22.788 2.751 -10.372 1.00 0.00 O ATOM 142 CB CYS A 10 -24.840 4.662 -9.313 1.00 0.00 C ATOM 143 SG CYS A 10 -25.869 3.357 -8.624 1.00 0.00 S ATOM 0 H CYS A 10 -23.114 5.907 -10.395 1.00 0.00 H new ATOM 0 HA CYS A 10 -23.301 4.591 -7.758 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -25.217 5.637 -9.004 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -24.881 4.634 -10.402 1.00 0.00 H new ATOM 0 HG CYS A 10 -26.671 3.861 -7.734 1.00 0.00 H new ATOM 148 N ALA A 11 -22.581 2.259 -8.244 1.00 0.00 N ATOM 149 CA ALA A 11 -22.089 0.896 -8.594 1.00 0.00 C ATOM 150 C ALA A 11 -23.257 -0.050 -8.836 1.00 0.00 C ATOM 151 O ALA A 11 -23.091 -1.134 -9.298 1.00 0.00 O ATOM 152 CB ALA A 11 -21.254 0.416 -7.413 1.00 0.00 C ATOM 0 H ALA A 11 -22.643 2.465 -7.247 1.00 0.00 H new ATOM 0 HA ALA A 11 -21.498 0.920 -9.509 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -20.869 -0.582 -7.621 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -20.421 1.100 -7.255 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -21.874 0.386 -6.517 1.00 0.00 H new ATOM 158 N ARG A 12 -24.444 0.338 -8.556 1.00 0.00 N ATOM 159 CA ARG A 12 -25.565 -0.593 -8.835 1.00 0.00 C ATOM 160 C ARG A 12 -25.757 -0.665 -10.333 1.00 0.00 C ATOM 161 O ARG A 12 -25.869 -1.724 -10.920 1.00 0.00 O ATOM 162 CB ARG A 12 -26.761 0.060 -8.163 1.00 0.00 C ATOM 163 CG ARG A 12 -27.970 -0.853 -8.271 1.00 0.00 C ATOM 164 CD ARG A 12 -28.382 -1.331 -6.876 1.00 0.00 C ATOM 165 NE ARG A 12 -27.121 -1.814 -6.247 1.00 0.00 N ATOM 166 CZ ARG A 12 -26.747 -1.342 -5.089 1.00 0.00 C ATOM 167 NH1 ARG A 12 -27.591 -1.310 -4.095 1.00 0.00 N ATOM 168 NH2 ARG A 12 -25.528 -0.904 -4.924 1.00 0.00 N ATOM 0 H ARG A 12 -24.698 1.240 -8.153 1.00 0.00 H new ATOM 0 HA ARG A 12 -25.405 -1.609 -8.473 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -26.537 0.261 -7.115 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -26.975 1.020 -8.633 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -28.797 -0.323 -8.743 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -27.736 -1.708 -8.905 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -28.827 -0.522 -6.297 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -29.124 -2.127 -6.935 1.00 0.00 H new ATOM 0 HE ARG A 12 -26.550 -2.514 -6.721 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -28.543 -1.654 -4.223 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -27.299 -0.941 -3.190 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -24.867 -0.931 -5.700 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -25.237 -0.535 -4.019 1.00 0.00 H new ATOM 182 N CYS A 13 -25.780 0.463 -10.949 1.00 0.00 N ATOM 183 CA CYS A 13 -25.947 0.503 -12.420 1.00 0.00 C ATOM 184 C CYS A 13 -24.569 0.388 -13.118 1.00 0.00 C ATOM 185 O CYS A 13 -24.482 0.273 -14.331 1.00 0.00 O ATOM 186 CB CYS A 13 -26.639 1.851 -12.674 1.00 0.00 C ATOM 187 SG CYS A 13 -25.593 3.188 -12.157 1.00 0.00 S ATOM 0 H CYS A 13 -25.690 1.373 -10.498 1.00 0.00 H new ATOM 0 HA CYS A 13 -26.534 -0.323 -12.821 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -26.874 1.953 -13.734 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -27.584 1.890 -12.133 1.00 0.00 H new ATOM 0 HG CYS A 13 -25.745 3.390 -10.882 1.00 0.00 H new ATOM 192 N ARG A 14 -23.479 0.386 -12.372 1.00 0.00 N ATOM 193 CA ARG A 14 -22.138 0.255 -13.035 1.00 0.00 C ATOM 194 C ARG A 14 -21.910 -1.190 -13.474 1.00 0.00 C ATOM 195 O ARG A 14 -21.011 -1.497 -14.234 1.00 0.00 O ATOM 196 CB ARG A 14 -21.118 0.684 -11.956 1.00 0.00 C ATOM 197 CG ARG A 14 -20.320 -0.517 -11.374 1.00 0.00 C ATOM 198 CD ARG A 14 -21.248 -1.624 -10.891 1.00 0.00 C ATOM 199 NE ARG A 14 -20.836 -1.889 -9.483 1.00 0.00 N ATOM 200 CZ ARG A 14 -19.809 -2.658 -9.238 1.00 0.00 C ATOM 201 NH1 ARG A 14 -19.957 -3.955 -9.216 1.00 0.00 N ATOM 202 NH2 ARG A 14 -18.637 -2.131 -9.014 1.00 0.00 N ATOM 0 H ARG A 14 -23.462 0.468 -11.355 1.00 0.00 H new ATOM 0 HA ARG A 14 -22.050 0.867 -13.933 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -20.421 1.404 -12.386 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -21.643 1.192 -11.147 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -19.648 -0.911 -12.136 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -19.699 -0.175 -10.546 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -22.292 -1.315 -10.945 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -21.148 -2.518 -11.506 1.00 0.00 H new ATOM 0 HE ARG A 14 -21.356 -1.470 -8.712 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -20.874 -4.367 -9.390 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -19.156 -4.557 -9.025 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -18.522 -1.118 -9.030 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -17.836 -2.732 -8.823 1.00 0.00 H new ATOM 216 N ASN A 15 -22.696 -2.077 -12.951 1.00 0.00 N ATOM 217 CA ASN A 15 -22.531 -3.512 -13.261 1.00 0.00 C ATOM 218 C ASN A 15 -22.925 -3.789 -14.697 1.00 0.00 C ATOM 219 O ASN A 15 -22.356 -4.621 -15.376 1.00 0.00 O ATOM 220 CB ASN A 15 -23.490 -4.177 -12.290 1.00 0.00 C ATOM 221 CG ASN A 15 -22.890 -4.059 -10.902 1.00 0.00 C ATOM 222 OD1 ASN A 15 -21.871 -4.649 -10.603 1.00 0.00 O ATOM 223 ND2 ASN A 15 -23.491 -3.304 -10.038 1.00 0.00 N ATOM 0 H ASN A 15 -23.460 -1.863 -12.310 1.00 0.00 H new ATOM 0 HA ASN A 15 -21.506 -3.870 -13.160 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -24.468 -3.696 -12.327 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -23.639 -5.224 -12.555 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -23.109 -3.201 -9.098 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -24.346 -2.812 -10.298 1.00 0.00 H new ATOM 230 N HIS A 16 -23.912 -3.093 -15.148 1.00 0.00 N ATOM 231 CA HIS A 16 -24.402 -3.280 -16.529 1.00 0.00 C ATOM 232 C HIS A 16 -23.694 -2.318 -17.483 1.00 0.00 C ATOM 233 O HIS A 16 -23.742 -2.477 -18.686 1.00 0.00 O ATOM 234 CB HIS A 16 -25.883 -2.974 -16.398 1.00 0.00 C ATOM 235 CG HIS A 16 -26.456 -3.924 -15.407 1.00 0.00 C ATOM 236 ND1 HIS A 16 -27.253 -5.000 -15.781 1.00 0.00 N ATOM 237 CD2 HIS A 16 -26.327 -3.998 -14.053 1.00 0.00 C ATOM 238 CE1 HIS A 16 -27.567 -5.671 -14.659 1.00 0.00 C ATOM 239 NE2 HIS A 16 -27.030 -5.095 -13.587 1.00 0.00 N ATOM 0 H HIS A 16 -24.412 -2.387 -14.609 1.00 0.00 H new ATOM 0 HA HIS A 16 -24.215 -4.272 -16.940 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -26.033 -1.945 -16.072 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -26.382 -3.079 -17.361 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -27.545 -5.236 -16.729 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -25.765 -3.309 -13.440 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -28.176 -6.562 -14.632 1.00 0.00 H new ATOM 247 N GLY A 17 -23.026 -1.328 -16.959 1.00 0.00 N ATOM 248 CA GLY A 17 -22.306 -0.375 -17.850 1.00 0.00 C ATOM 249 C GLY A 17 -22.912 1.012 -17.696 1.00 0.00 C ATOM 250 O GLY A 17 -22.703 1.890 -18.509 1.00 0.00 O ATOM 0 H GLY A 17 -22.947 -1.138 -15.960 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -21.246 -0.352 -17.596 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -22.378 -0.703 -18.887 1.00 0.00 H new ATOM 254 N LEU A 18 -23.665 1.215 -16.656 1.00 0.00 N ATOM 255 CA LEU A 18 -24.289 2.543 -16.445 1.00 0.00 C ATOM 256 C LEU A 18 -23.307 3.460 -15.707 1.00 0.00 C ATOM 257 O LEU A 18 -22.482 3.012 -14.936 1.00 0.00 O ATOM 258 CB LEU A 18 -25.522 2.258 -15.587 1.00 0.00 C ATOM 259 CG LEU A 18 -26.700 3.092 -16.085 1.00 0.00 C ATOM 260 CD1 LEU A 18 -26.300 4.561 -16.100 1.00 0.00 C ATOM 261 CD2 LEU A 18 -27.077 2.648 -17.498 1.00 0.00 C ATOM 0 H LEU A 18 -23.875 0.517 -15.943 1.00 0.00 H new ATOM 0 HA LEU A 18 -24.553 3.044 -17.376 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -25.770 1.198 -15.631 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -25.313 2.493 -14.543 1.00 0.00 H new ATOM 0 HG LEU A 18 -27.556 2.953 -15.424 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -27.137 5.162 -16.455 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -26.029 4.875 -15.092 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -25.447 4.699 -16.764 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -27.918 3.243 -17.854 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -26.225 2.789 -18.163 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -27.357 1.595 -17.486 1.00 0.00 H new ATOM 273 N LYS A 19 -23.397 4.737 -15.936 1.00 0.00 N ATOM 274 CA LYS A 19 -22.484 5.697 -15.256 1.00 0.00 C ATOM 275 C LYS A 19 -23.229 7.013 -15.054 1.00 0.00 C ATOM 276 O LYS A 19 -23.229 7.885 -15.900 1.00 0.00 O ATOM 277 CB LYS A 19 -21.296 5.871 -16.202 1.00 0.00 C ATOM 278 CG LYS A 19 -20.394 4.638 -16.120 1.00 0.00 C ATOM 279 CD LYS A 19 -19.839 4.500 -14.701 1.00 0.00 C ATOM 280 CE LYS A 19 -18.309 4.439 -14.755 1.00 0.00 C ATOM 281 NZ LYS A 19 -17.976 2.987 -14.837 1.00 0.00 N ATOM 0 H LYS A 19 -24.071 5.163 -16.572 1.00 0.00 H new ATOM 0 HA LYS A 19 -22.148 5.353 -14.278 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -21.649 6.010 -17.224 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -20.733 6.765 -15.935 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -20.957 3.745 -16.389 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -19.575 4.726 -16.834 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -20.159 5.344 -14.090 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -20.233 3.599 -14.231 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.924 4.980 -15.619 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.866 4.895 -13.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.943 2.869 -14.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.348 2.498 -13.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.404 2.580 -15.693 1.00 0.00 H new ATOM 295 N ILE A 20 -23.897 7.133 -13.948 1.00 0.00 N ATOM 296 CA ILE A 20 -24.697 8.361 -13.673 1.00 0.00 C ATOM 297 C ILE A 20 -23.969 9.282 -12.675 1.00 0.00 C ATOM 298 O ILE A 20 -24.437 10.364 -12.381 1.00 0.00 O ATOM 299 CB ILE A 20 -26.047 7.840 -13.103 1.00 0.00 C ATOM 300 CG1 ILE A 20 -26.115 8.006 -11.591 1.00 0.00 C ATOM 301 CG2 ILE A 20 -26.277 6.373 -13.489 1.00 0.00 C ATOM 302 CD1 ILE A 20 -25.567 6.775 -10.923 1.00 0.00 C ATOM 0 H ILE A 20 -23.926 6.428 -13.212 1.00 0.00 H new ATOM 0 HA ILE A 20 -24.849 8.965 -14.567 1.00 0.00 H new ATOM 0 HB ILE A 20 -26.840 8.443 -13.545 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -25.544 8.883 -11.285 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -27.146 8.173 -11.279 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -27.228 6.033 -13.078 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -26.298 6.281 -14.575 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -25.469 5.760 -13.089 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -25.616 6.896 -9.841 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -26.157 5.907 -11.219 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -24.530 6.628 -11.225 1.00 0.00 H new ATOM 314 N THR A 21 -22.857 8.843 -12.131 1.00 0.00 N ATOM 315 CA THR A 21 -22.110 9.677 -11.118 1.00 0.00 C ATOM 316 C THR A 21 -22.793 9.575 -9.740 1.00 0.00 C ATOM 317 O THR A 21 -22.397 10.206 -8.779 1.00 0.00 O ATOM 318 CB THR A 21 -22.164 11.114 -11.633 1.00 0.00 C ATOM 319 OG1 THR A 21 -22.098 11.109 -13.052 1.00 0.00 O ATOM 320 CG2 THR A 21 -20.988 11.909 -11.064 1.00 0.00 C ATOM 0 H THR A 21 -22.429 7.941 -12.342 1.00 0.00 H new ATOM 0 HA THR A 21 -21.082 9.336 -10.997 1.00 0.00 H new ATOM 0 HB THR A 21 -23.097 11.579 -11.315 1.00 0.00 H new ATOM 0 HG1 THR A 21 -22.134 12.030 -13.384 1.00 0.00 H new ATOM 0 HG21 THR A 21 -21.029 12.934 -11.433 1.00 0.00 H new ATOM 0 HG22 THR A 21 -21.044 11.913 -9.975 1.00 0.00 H new ATOM 0 HG23 THR A 21 -20.051 11.448 -11.377 1.00 0.00 H new ATOM 328 N LEU A 22 -23.812 8.771 -9.661 1.00 0.00 N ATOM 329 CA LEU A 22 -24.572 8.566 -8.380 1.00 0.00 C ATOM 330 C LEU A 22 -24.891 9.894 -7.693 1.00 0.00 C ATOM 331 O LEU A 22 -25.140 9.938 -6.504 1.00 0.00 O ATOM 332 CB LEU A 22 -23.665 7.712 -7.502 1.00 0.00 C ATOM 333 CG LEU A 22 -24.393 7.366 -6.202 1.00 0.00 C ATOM 334 CD1 LEU A 22 -24.434 5.847 -6.026 1.00 0.00 C ATOM 335 CD2 LEU A 22 -23.651 7.997 -5.021 1.00 0.00 C ATOM 0 H LEU A 22 -24.167 8.228 -10.448 1.00 0.00 H new ATOM 0 HA LEU A 22 -25.533 8.087 -8.567 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -23.385 6.800 -8.029 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -22.742 8.249 -7.283 1.00 0.00 H new ATOM 0 HG LEU A 22 -25.411 7.753 -6.242 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -24.953 5.602 -5.099 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -24.962 5.397 -6.867 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -23.417 5.458 -5.986 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -24.168 7.752 -4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -22.633 7.610 -4.982 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -23.623 9.080 -5.145 1.00 0.00 H new ATOM 347 N LYS A 23 -24.919 10.972 -8.422 1.00 0.00 N ATOM 348 CA LYS A 23 -25.258 12.273 -7.785 1.00 0.00 C ATOM 349 C LYS A 23 -26.779 12.373 -7.659 1.00 0.00 C ATOM 350 O LYS A 23 -27.483 12.426 -8.649 1.00 0.00 O ATOM 351 CB LYS A 23 -24.718 13.341 -8.737 1.00 0.00 C ATOM 352 CG LYS A 23 -24.042 14.451 -7.931 1.00 0.00 C ATOM 353 CD LYS A 23 -22.546 14.478 -8.252 1.00 0.00 C ATOM 354 CE LYS A 23 -21.934 15.781 -7.731 1.00 0.00 C ATOM 355 NZ LYS A 23 -20.508 15.729 -8.155 1.00 0.00 N ATOM 0 H LYS A 23 -24.724 11.010 -9.422 1.00 0.00 H new ATOM 0 HA LYS A 23 -24.832 12.387 -6.788 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -24.005 12.897 -9.432 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -25.530 13.755 -9.334 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -24.493 15.414 -8.169 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -24.193 14.284 -6.865 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -22.050 13.622 -7.794 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -22.393 14.397 -9.328 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -22.440 16.651 -8.150 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -22.022 15.853 -6.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -20.019 16.589 -7.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -20.051 14.894 -7.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -20.456 15.667 -9.192 1.00 0.00 H new ATOM 369 N GLY A 24 -27.305 12.362 -6.460 1.00 0.00 N ATOM 370 CA GLY A 24 -28.790 12.413 -6.319 1.00 0.00 C ATOM 371 C GLY A 24 -29.361 11.360 -7.265 1.00 0.00 C ATOM 372 O GLY A 24 -30.170 11.643 -8.126 1.00 0.00 O ATOM 0 H GLY A 24 -26.780 12.321 -5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -29.088 12.210 -5.290 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -29.168 13.404 -6.571 1.00 0.00 H new ATOM 376 N HIS A 25 -28.886 10.153 -7.138 1.00 0.00 N ATOM 377 CA HIS A 25 -29.320 9.059 -8.052 1.00 0.00 C ATOM 378 C HIS A 25 -30.109 7.976 -7.307 1.00 0.00 C ATOM 379 O HIS A 25 -31.288 8.121 -7.052 1.00 0.00 O ATOM 380 CB HIS A 25 -27.991 8.516 -8.563 1.00 0.00 C ATOM 381 CG HIS A 25 -28.188 7.314 -9.442 1.00 0.00 C ATOM 382 ND1 HIS A 25 -27.686 6.040 -9.368 1.00 0.00 N flip ATOM 383 CD2 HIS A 25 -28.859 7.383 -10.655 1.00 0.00 C flip ATOM 384 CE1 HIS A 25 -28.016 5.347 -10.507 1.00 0.00 C flip ATOM 385 NE2 HIS A 25 -28.711 6.188 -11.258 1.00 0.00 N flip ATOM 0 H HIS A 25 -28.206 9.874 -6.430 1.00 0.00 H new ATOM 0 HA HIS A 25 -29.990 9.399 -8.842 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -27.469 9.294 -9.120 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -27.357 8.250 -7.718 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -27.149 5.664 -8.586 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -29.398 8.235 -11.042 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -27.761 4.324 -10.742 1.00 0.00 H new ATOM 393 N LYS A 26 -29.474 6.882 -6.974 1.00 0.00 N ATOM 394 CA LYS A 26 -30.191 5.785 -6.270 1.00 0.00 C ATOM 395 C LYS A 26 -31.558 5.559 -6.923 1.00 0.00 C ATOM 396 O LYS A 26 -31.679 4.828 -7.886 1.00 0.00 O ATOM 397 CB LYS A 26 -30.342 6.261 -4.823 1.00 0.00 C ATOM 398 CG LYS A 26 -31.246 5.293 -4.054 1.00 0.00 C ATOM 399 CD LYS A 26 -31.183 5.614 -2.559 1.00 0.00 C ATOM 400 CE LYS A 26 -32.398 5.002 -1.858 1.00 0.00 C ATOM 401 NZ LYS A 26 -31.925 4.680 -0.482 1.00 0.00 N ATOM 0 H LYS A 26 -28.487 6.704 -7.161 1.00 0.00 H new ATOM 0 HA LYS A 26 -29.655 4.837 -6.318 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -29.364 6.319 -4.345 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -30.767 7.265 -4.802 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -32.272 5.375 -4.412 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -30.929 4.265 -4.230 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -30.263 5.218 -2.129 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -31.167 6.693 -2.408 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -33.234 5.701 -1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -32.744 4.108 -2.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -32.703 4.256 0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -31.133 4.008 -0.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -31.608 5.551 -0.011 1.00 0.00 H new ATOM 415 N ARG A 27 -32.590 6.182 -6.418 1.00 0.00 N ATOM 416 CA ARG A 27 -33.935 5.995 -7.031 1.00 0.00 C ATOM 417 C ARG A 27 -33.838 6.186 -8.546 1.00 0.00 C ATOM 418 O ARG A 27 -34.594 5.616 -9.307 1.00 0.00 O ATOM 419 CB ARG A 27 -34.815 7.080 -6.406 1.00 0.00 C ATOM 420 CG ARG A 27 -36.263 6.888 -6.863 1.00 0.00 C ATOM 421 CD ARG A 27 -36.867 5.673 -6.154 1.00 0.00 C ATOM 422 NE ARG A 27 -38.322 5.973 -6.053 1.00 0.00 N ATOM 423 CZ ARG A 27 -38.940 5.837 -4.911 1.00 0.00 C ATOM 424 NH1 ARG A 27 -38.452 6.393 -3.835 1.00 0.00 N ATOM 425 NH2 ARG A 27 -40.045 5.146 -4.844 1.00 0.00 N ATOM 0 H ARG A 27 -32.559 6.808 -5.613 1.00 0.00 H new ATOM 0 HA ARG A 27 -34.341 4.999 -6.854 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -34.756 7.030 -5.319 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -34.458 8.067 -6.699 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -36.847 7.780 -6.639 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -36.299 6.747 -7.943 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -36.691 4.758 -6.719 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -36.424 5.530 -5.169 1.00 0.00 H new ATOM 0 HE ARG A 27 -38.836 6.285 -6.877 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -37.588 6.933 -3.887 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -38.934 6.287 -2.943 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -40.427 4.712 -5.684 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -40.527 5.040 -3.951 1.00 0.00 H new ATOM 439 N TYR A 28 -32.901 6.983 -8.986 1.00 0.00 N ATOM 440 CA TYR A 28 -32.734 7.214 -10.449 1.00 0.00 C ATOM 441 C TYR A 28 -31.919 6.077 -11.069 1.00 0.00 C ATOM 442 O TYR A 28 -31.548 6.124 -12.225 1.00 0.00 O ATOM 443 CB TYR A 28 -31.957 8.529 -10.551 1.00 0.00 C ATOM 444 CG TYR A 28 -32.817 9.671 -10.059 1.00 0.00 C ATOM 445 CD1 TYR A 28 -33.954 10.053 -10.783 1.00 0.00 C ATOM 446 CD2 TYR A 28 -32.476 10.350 -8.883 1.00 0.00 C ATOM 447 CE1 TYR A 28 -34.749 11.113 -10.330 1.00 0.00 C ATOM 448 CE2 TYR A 28 -33.271 11.410 -8.430 1.00 0.00 C ATOM 449 CZ TYR A 28 -34.408 11.790 -9.153 1.00 0.00 C ATOM 450 OH TYR A 28 -35.191 12.835 -8.706 1.00 0.00 O ATOM 0 H TYR A 28 -32.242 7.486 -8.392 1.00 0.00 H new ATOM 0 HA TYR A 28 -33.689 7.254 -10.973 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -31.043 8.469 -9.960 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -31.657 8.706 -11.584 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -34.217 9.530 -11.690 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -31.599 10.056 -8.325 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -35.625 11.408 -10.888 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -33.007 11.934 -7.523 1.00 0.00 H new ATOM 0 HH TYR A 28 -34.815 13.194 -7.875 1.00 0.00 H new ATOM 460 N CYS A 29 -31.621 5.063 -10.304 1.00 0.00 N ATOM 461 CA CYS A 29 -30.812 3.934 -10.846 1.00 0.00 C ATOM 462 C CYS A 29 -31.656 2.993 -11.694 1.00 0.00 C ATOM 463 O CYS A 29 -32.809 2.743 -11.414 1.00 0.00 O ATOM 464 CB CYS A 29 -30.299 3.169 -9.617 1.00 0.00 C ATOM 465 SG CYS A 29 -28.907 2.115 -10.105 1.00 0.00 S ATOM 0 H CYS A 29 -31.902 4.967 -9.328 1.00 0.00 H new ATOM 0 HA CYS A 29 -30.011 4.311 -11.482 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -29.986 3.870 -8.843 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -31.098 2.562 -9.193 1.00 0.00 H new ATOM 0 HG CYS A 29 -27.803 2.603 -9.623 1.00 0.00 H new ATOM 470 N LYS A 30 -31.067 2.423 -12.698 1.00 0.00 N ATOM 471 CA LYS A 30 -31.816 1.432 -13.514 1.00 0.00 C ATOM 472 C LYS A 30 -31.552 0.048 -12.904 1.00 0.00 C ATOM 473 O LYS A 30 -31.873 -0.979 -13.469 1.00 0.00 O ATOM 474 CB LYS A 30 -31.245 1.534 -14.929 1.00 0.00 C ATOM 475 CG LYS A 30 -32.348 1.995 -15.885 1.00 0.00 C ATOM 476 CD LYS A 30 -32.509 0.975 -17.013 1.00 0.00 C ATOM 477 CE LYS A 30 -32.448 1.694 -18.363 1.00 0.00 C ATOM 478 NZ LYS A 30 -33.838 1.634 -18.897 1.00 0.00 N ATOM 0 H LYS A 30 -30.105 2.596 -12.991 1.00 0.00 H new ATOM 0 HA LYS A 30 -32.892 1.604 -13.536 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -30.413 2.238 -14.948 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -30.853 0.568 -15.246 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -33.288 2.106 -15.345 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -32.100 2.973 -16.298 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -31.722 0.223 -16.953 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -33.459 0.451 -16.911 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -32.115 2.725 -18.246 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -31.745 1.206 -19.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -33.875 2.108 -19.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -34.126 0.640 -19.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -34.484 2.112 -18.237 1.00 0.00 H new ATOM 492 N PHE A 31 -30.950 0.042 -11.736 1.00 0.00 N ATOM 493 CA PHE A 31 -30.617 -1.224 -11.021 1.00 0.00 C ATOM 494 C PHE A 31 -30.779 -0.997 -9.514 1.00 0.00 C ATOM 495 O PHE A 31 -30.327 -1.780 -8.703 1.00 0.00 O ATOM 496 CB PHE A 31 -29.144 -1.474 -11.365 1.00 0.00 C ATOM 497 CG PHE A 31 -28.963 -1.333 -12.852 1.00 0.00 C ATOM 498 CD1 PHE A 31 -28.810 -0.063 -13.416 1.00 0.00 C ATOM 499 CD2 PHE A 31 -28.960 -2.466 -13.668 1.00 0.00 C ATOM 500 CE1 PHE A 31 -28.651 0.077 -14.794 1.00 0.00 C ATOM 501 CE2 PHE A 31 -28.802 -2.331 -15.049 1.00 0.00 C ATOM 502 CZ PHE A 31 -28.647 -1.058 -15.614 1.00 0.00 C ATOM 0 H PHE A 31 -30.670 0.888 -11.239 1.00 0.00 H new ATOM 0 HA PHE A 31 -31.253 -2.063 -11.302 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -28.507 -0.763 -10.838 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -28.845 -2.471 -11.041 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -28.815 0.812 -12.783 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -29.080 -3.446 -13.231 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -28.531 1.059 -15.228 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -28.799 -3.207 -15.681 1.00 0.00 H new ATOM 0 HZ PHE A 31 -28.524 -0.952 -16.682 1.00 0.00 H new ATOM 512 N ARG A 32 -31.406 0.090 -9.135 1.00 0.00 N ATOM 513 CA ARG A 32 -31.581 0.394 -7.680 1.00 0.00 C ATOM 514 C ARG A 32 -31.975 -0.869 -6.923 1.00 0.00 C ATOM 515 O ARG A 32 -31.751 -0.992 -5.736 1.00 0.00 O ATOM 516 CB ARG A 32 -32.701 1.451 -7.542 1.00 0.00 C ATOM 517 CG ARG A 32 -33.578 1.544 -8.799 1.00 0.00 C ATOM 518 CD ARG A 32 -34.052 0.155 -9.234 1.00 0.00 C ATOM 519 NE ARG A 32 -35.402 0.377 -9.823 1.00 0.00 N ATOM 520 CZ ARG A 32 -35.757 -0.259 -10.905 1.00 0.00 C ATOM 521 NH1 ARG A 32 -35.278 0.105 -12.064 1.00 0.00 N ATOM 522 NH2 ARG A 32 -36.592 -1.260 -10.831 1.00 0.00 N ATOM 0 H ARG A 32 -31.805 0.781 -9.771 1.00 0.00 H new ATOM 0 HA ARG A 32 -30.647 0.770 -7.263 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -33.326 1.204 -6.684 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -32.255 2.425 -7.341 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -34.439 2.182 -8.601 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -33.015 2.011 -9.607 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -33.371 -0.285 -9.962 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -34.098 -0.530 -8.387 1.00 0.00 H new ATOM 0 HE ARG A 32 -36.050 1.028 -9.379 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -34.626 0.887 -12.123 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -35.556 -0.393 -12.910 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -36.967 -1.545 -9.926 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -36.869 -1.757 -11.678 1.00 0.00 H new ATOM 536 N TYR A 33 -32.569 -1.799 -7.603 1.00 0.00 N ATOM 537 CA TYR A 33 -32.993 -3.058 -6.929 1.00 0.00 C ATOM 538 C TYR A 33 -32.583 -4.269 -7.766 1.00 0.00 C ATOM 539 O TYR A 33 -32.966 -5.387 -7.489 1.00 0.00 O ATOM 540 CB TYR A 33 -34.514 -2.952 -6.827 1.00 0.00 C ATOM 541 CG TYR A 33 -34.873 -1.747 -5.990 1.00 0.00 C ATOM 542 CD1 TYR A 33 -34.327 -1.597 -4.709 1.00 0.00 C ATOM 543 CD2 TYR A 33 -35.748 -0.778 -6.496 1.00 0.00 C ATOM 544 CE1 TYR A 33 -34.658 -0.479 -3.934 1.00 0.00 C ATOM 545 CE2 TYR A 33 -36.079 0.340 -5.721 1.00 0.00 C ATOM 546 CZ TYR A 33 -35.534 0.490 -4.439 1.00 0.00 C ATOM 547 OH TYR A 33 -35.861 1.591 -3.675 1.00 0.00 O ATOM 0 H TYR A 33 -32.782 -1.746 -8.599 1.00 0.00 H new ATOM 0 HA TYR A 33 -32.529 -3.186 -5.951 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -34.952 -2.863 -7.821 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -34.924 -3.857 -6.378 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -33.651 -2.344 -4.319 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -36.168 -0.893 -7.484 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -34.237 -0.364 -2.946 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -36.754 1.087 -6.111 1.00 0.00 H new ATOM 0 HH TYR A 33 -36.479 2.164 -4.175 1.00 0.00 H new ATOM 557 N CYS A 34 -31.796 -4.053 -8.783 1.00 0.00 N ATOM 558 CA CYS A 34 -31.348 -5.192 -9.632 1.00 0.00 C ATOM 559 C CYS A 34 -30.908 -6.354 -8.740 1.00 0.00 C ATOM 560 O CYS A 34 -30.782 -6.212 -7.539 1.00 0.00 O ATOM 561 CB CYS A 34 -30.158 -4.649 -10.419 1.00 0.00 C ATOM 562 SG CYS A 34 -29.571 -5.904 -11.575 1.00 0.00 S ATOM 0 H CYS A 34 -31.444 -3.138 -9.063 1.00 0.00 H new ATOM 0 HA CYS A 34 -32.136 -5.563 -10.288 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -30.448 -3.749 -10.961 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -29.357 -4.366 -9.736 1.00 0.00 H new ATOM 0 HG CYS A 34 -28.574 -5.430 -12.261 1.00 0.00 H new ATOM 567 N THR A 35 -30.671 -7.500 -9.311 1.00 0.00 N ATOM 568 CA THR A 35 -30.240 -8.664 -8.488 1.00 0.00 C ATOM 569 C THR A 35 -29.141 -9.461 -9.201 1.00 0.00 C ATOM 570 O THR A 35 -28.668 -10.457 -8.692 1.00 0.00 O ATOM 571 CB THR A 35 -31.500 -9.515 -8.320 1.00 0.00 C ATOM 572 OG1 THR A 35 -32.076 -9.761 -9.596 1.00 0.00 O ATOM 573 CG2 THR A 35 -32.505 -8.771 -7.438 1.00 0.00 C ATOM 0 H THR A 35 -30.757 -7.682 -10.311 1.00 0.00 H new ATOM 0 HA THR A 35 -29.822 -8.353 -7.531 1.00 0.00 H new ATOM 0 HB THR A 35 -31.240 -10.463 -7.850 1.00 0.00 H new ATOM 0 HG1 THR A 35 -32.883 -10.308 -9.491 1.00 0.00 H new ATOM 0 HG21 THR A 35 -33.403 -9.377 -7.318 1.00 0.00 H new ATOM 0 HG22 THR A 35 -32.061 -8.582 -6.460 1.00 0.00 H new ATOM 0 HG23 THR A 35 -32.768 -7.822 -7.906 1.00 0.00 H new ATOM 581 N CYS A 36 -28.719 -9.038 -10.368 1.00 0.00 N ATOM 582 CA CYS A 36 -27.643 -9.795 -11.069 1.00 0.00 C ATOM 583 C CYS A 36 -26.514 -10.098 -10.067 1.00 0.00 C ATOM 584 O CYS A 36 -26.523 -9.606 -8.955 1.00 0.00 O ATOM 585 CB CYS A 36 -27.174 -8.885 -12.205 1.00 0.00 C ATOM 586 SG CYS A 36 -26.157 -7.555 -11.545 1.00 0.00 S ATOM 0 H CYS A 36 -29.068 -8.214 -10.857 1.00 0.00 H new ATOM 0 HA CYS A 36 -27.979 -10.752 -11.468 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -26.605 -9.462 -12.934 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -28.035 -8.470 -12.729 1.00 0.00 H new ATOM 0 HG CYS A 36 -26.361 -6.471 -12.233 1.00 0.00 H new ATOM 591 N GLU A 37 -25.559 -10.914 -10.425 1.00 0.00 N ATOM 592 CA GLU A 37 -24.468 -11.248 -9.452 1.00 0.00 C ATOM 593 C GLU A 37 -23.401 -10.145 -9.379 1.00 0.00 C ATOM 594 O GLU A 37 -22.459 -10.239 -8.615 1.00 0.00 O ATOM 595 CB GLU A 37 -23.854 -12.545 -9.979 1.00 0.00 C ATOM 596 CG GLU A 37 -23.428 -13.423 -8.799 1.00 0.00 C ATOM 597 CD GLU A 37 -23.401 -14.889 -9.236 1.00 0.00 C ATOM 598 OE1 GLU A 37 -22.500 -15.250 -9.974 1.00 0.00 O ATOM 599 OE2 GLU A 37 -24.283 -15.625 -8.825 1.00 0.00 O ATOM 0 H GLU A 37 -25.483 -11.362 -11.338 1.00 0.00 H new ATOM 0 HA GLU A 37 -24.862 -11.347 -8.441 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -24.576 -13.076 -10.600 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -22.994 -12.323 -10.610 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -22.443 -13.120 -8.444 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -24.120 -13.293 -7.967 1.00 0.00 H new ATOM 606 N LYS A 38 -23.541 -9.094 -10.137 1.00 0.00 N ATOM 607 CA LYS A 38 -22.527 -7.998 -10.075 1.00 0.00 C ATOM 608 C LYS A 38 -23.074 -6.875 -9.206 1.00 0.00 C ATOM 609 O LYS A 38 -22.345 -6.073 -8.651 1.00 0.00 O ATOM 610 CB LYS A 38 -22.348 -7.537 -11.523 1.00 0.00 C ATOM 611 CG LYS A 38 -21.058 -8.134 -12.090 1.00 0.00 C ATOM 612 CD LYS A 38 -20.802 -7.569 -13.490 1.00 0.00 C ATOM 613 CE LYS A 38 -21.724 -8.260 -14.497 1.00 0.00 C ATOM 614 NZ LYS A 38 -20.945 -8.303 -15.766 1.00 0.00 N ATOM 0 H LYS A 38 -24.307 -8.944 -10.793 1.00 0.00 H new ATOM 0 HA LYS A 38 -21.576 -8.314 -9.645 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -23.202 -7.850 -12.124 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -22.309 -6.449 -11.568 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -20.219 -7.902 -11.434 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -21.137 -9.220 -12.134 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -20.979 -6.494 -13.497 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -19.760 -7.722 -13.770 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -21.991 -9.263 -14.164 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -22.655 -7.707 -14.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -21.512 -8.764 -16.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -20.710 -7.334 -16.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -20.068 -8.841 -15.617 1.00 0.00 H new ATOM 628 N CYS A 39 -24.362 -6.850 -9.058 1.00 0.00 N ATOM 629 CA CYS A 39 -25.008 -5.831 -8.206 1.00 0.00 C ATOM 630 C CYS A 39 -24.987 -6.359 -6.778 1.00 0.00 C ATOM 631 O CYS A 39 -24.752 -5.637 -5.828 1.00 0.00 O ATOM 632 CB CYS A 39 -26.438 -5.751 -8.727 1.00 0.00 C ATOM 633 SG CYS A 39 -26.603 -4.362 -9.873 1.00 0.00 S ATOM 0 H CYS A 39 -25.005 -7.506 -9.501 1.00 0.00 H new ATOM 0 HA CYS A 39 -24.525 -4.854 -8.225 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -26.703 -6.681 -9.230 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -27.131 -5.630 -7.894 1.00 0.00 H new ATOM 0 HG CYS A 39 -27.509 -4.639 -10.764 1.00 0.00 H new ATOM 638 N ARG A 40 -25.205 -7.643 -6.635 1.00 0.00 N ATOM 639 CA ARG A 40 -25.171 -8.264 -5.286 1.00 0.00 C ATOM 640 C ARG A 40 -23.729 -8.267 -4.795 1.00 0.00 C ATOM 641 O ARG A 40 -23.448 -8.021 -3.639 1.00 0.00 O ATOM 642 CB ARG A 40 -25.681 -9.694 -5.483 1.00 0.00 C ATOM 643 CG ARG A 40 -27.212 -9.696 -5.486 1.00 0.00 C ATOM 644 CD ARG A 40 -27.722 -11.067 -5.937 1.00 0.00 C ATOM 645 NE ARG A 40 -28.180 -11.738 -4.689 1.00 0.00 N ATOM 646 CZ ARG A 40 -29.216 -12.534 -4.717 1.00 0.00 C ATOM 647 NH1 ARG A 40 -29.465 -13.243 -5.783 1.00 0.00 N ATOM 648 NH2 ARG A 40 -30.002 -12.619 -3.678 1.00 0.00 N ATOM 0 H ARG A 40 -25.405 -8.286 -7.401 1.00 0.00 H new ATOM 0 HA ARG A 40 -25.777 -7.732 -4.553 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -25.305 -10.099 -6.422 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -25.308 -10.337 -4.686 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -27.588 -9.467 -4.489 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -27.586 -8.920 -6.154 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -28.537 -10.968 -6.654 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -26.934 -11.640 -6.427 1.00 0.00 H new ATOM 0 HE ARG A 40 -27.685 -11.576 -3.812 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -28.851 -13.176 -6.595 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -30.274 -13.864 -5.805 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -29.807 -12.064 -2.845 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -30.811 -13.240 -3.700 1.00 0.00 H new