USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 312 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 HIS : no HD1:sc= -0.0204 X(o=1.4,f=1.1) USER MOD Set 1.2: A 48 CYS SG : rot 150:sc= 0.605 USER MOD Set 1.3: A 51 CYS SG : rot -53:sc= 0.825 USER MOD Set 2.1: A 31 CYS SG : rot 150:sc= -0.254! USER MOD Set 2.2: A 34 CYS SG : rot -38:sc= -1.03 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -2.85 K(o=-6.1,f=-7.9) USER MOD Set 2.4: A 59 CYS SG : rot 144:sc= -2.01 USER MOD Set 3.1: A 13 HIS :FLIP no HD1:sc= -0.819 F(o=-2.9!,f=-0.89) USER MOD Set 3.2: A 46 TYR OH : rot 30:sc= -0.0682 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.146 K(o=-0.15,f=-2!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc=-0.00911 X(o=-0.0091,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.896 X(o=-0.9,f=-1) USER MOD Single : A 57 LYS NZ :NH3+ -149:sc= -0.458 (180deg=-1.56!) USER MOD Single : A 58 LYS NZ :NH3+ -142:sc= -0.294 (180deg=-2.17!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.202 -7.604 -7.700 1.00 0.00 N ATOM 138 CA ILE A 12 4.636 -8.070 -6.441 1.00 0.00 C ATOM 139 C ILE A 12 5.685 -8.076 -5.334 1.00 0.00 C ATOM 140 O ILE A 12 6.789 -8.593 -5.513 1.00 0.00 O ATOM 141 CB ILE A 12 4.045 -9.486 -6.579 1.00 0.00 C ATOM 142 CG1 ILE A 12 3.012 -9.522 -7.708 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.417 -9.928 -5.266 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.398 -10.888 -7.922 1.00 0.00 C ATOM 0 HA ILE A 12 3.838 -7.375 -6.179 1.00 0.00 H new ATOM 0 HB ILE A 12 4.850 -10.178 -6.825 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.220 -8.807 -7.487 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.486 -9.197 -8.634 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.004 -10.930 -5.380 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.176 -9.935 -4.484 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.620 -9.236 -4.993 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.676 -10.839 -8.737 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.181 -11.603 -8.174 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.894 -11.208 -7.010 1.00 0.00 H new ATOM 156 N HIS A 13 5.333 -7.500 -4.188 1.00 0.00 N ATOM 157 CA HIS A 13 6.244 -7.442 -3.052 1.00 0.00 C ATOM 158 C HIS A 13 5.959 -8.573 -2.067 1.00 0.00 C ATOM 159 O HIS A 13 4.992 -8.516 -1.306 1.00 0.00 O ATOM 160 CB HIS A 13 6.124 -6.092 -2.344 1.00 0.00 C ATOM 161 CG HIS A 13 6.138 -4.921 -3.279 1.00 0.00 C ATOM 162 ND1 HIS A 13 5.461 -4.701 -4.431 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 6.918 -3.804 -3.075 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 5.842 -3.466 -4.895 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 6.720 -2.945 -4.059 1.00 0.00 N flip ATOM 0 H HIS A 13 4.424 -7.068 -4.023 1.00 0.00 H new ATOM 0 HA HIS A 13 7.261 -7.559 -3.427 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.199 -6.075 -1.767 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.945 -5.989 -1.634 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.587 -3.654 -2.241 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.481 -2.997 -5.798 1.00 0.00 H new ATOM 0 HE2 HIS A 13 7.169 -2.034 -4.156 1.00 0.00 H new ATOM 173 N TYR A 14 6.804 -9.596 -2.089 1.00 0.00 N ATOM 174 CA TYR A 14 6.641 -10.741 -1.202 1.00 0.00 C ATOM 175 C TYR A 14 7.125 -10.412 0.207 1.00 0.00 C ATOM 176 O TYR A 14 7.946 -11.132 0.777 1.00 0.00 O ATOM 177 CB TYR A 14 7.406 -11.949 -1.747 1.00 0.00 C ATOM 178 CG TYR A 14 7.013 -12.328 -3.156 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.679 -12.494 -3.507 1.00 0.00 C ATOM 180 CD2 TYR A 14 7.977 -12.518 -4.139 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.317 -12.842 -4.795 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.624 -12.864 -5.429 1.00 0.00 C ATOM 183 CZ TYR A 14 6.292 -13.025 -5.752 1.00 0.00 C ATOM 184 OH TYR A 14 5.935 -13.369 -7.036 1.00 0.00 O ATOM 0 H TYR A 14 7.610 -9.656 -2.712 1.00 0.00 H new ATOM 0 HA TYR A 14 5.579 -10.983 -1.155 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.474 -11.734 -1.722 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.237 -12.802 -1.090 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.912 -12.349 -2.761 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.020 -12.393 -3.890 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.275 -12.970 -5.050 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.386 -13.008 -6.181 1.00 0.00 H new ATOM 0 HH TYR A 14 6.741 -13.459 -7.587 1.00 0.00 H new ATOM 194 N ILE A 15 6.609 -9.321 0.762 1.00 0.00 N ATOM 195 CA ILE A 15 6.987 -8.897 2.105 1.00 0.00 C ATOM 196 C ILE A 15 6.121 -9.575 3.160 1.00 0.00 C ATOM 197 O ILE A 15 4.912 -9.729 2.982 1.00 0.00 O ATOM 198 CB ILE A 15 6.872 -7.369 2.266 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.173 -6.689 1.836 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.532 -7.013 3.705 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.169 -6.237 0.392 1.00 0.00 C ATOM 0 H ILE A 15 5.929 -8.715 0.303 1.00 0.00 H new ATOM 0 HA ILE A 15 8.026 -9.192 2.248 1.00 0.00 H new ATOM 0 HB ILE A 15 6.068 -7.010 1.624 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.352 -5.827 2.478 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.003 -7.379 1.990 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.454 -5.930 3.803 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.582 -7.472 3.978 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.316 -7.382 4.366 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.122 -5.764 0.156 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.021 -7.099 -0.259 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.361 -5.522 0.237 1.00 0.00 H new ATOM 213 N LYS A 16 6.746 -9.978 4.261 1.00 0.00 N ATOM 214 CA LYS A 16 6.032 -10.638 5.348 1.00 0.00 C ATOM 215 C LYS A 16 5.097 -11.716 4.810 1.00 0.00 C ATOM 216 O LYS A 16 4.106 -12.067 5.449 1.00 0.00 O ATOM 217 CB LYS A 16 5.233 -9.613 6.158 1.00 0.00 C ATOM 218 CG LYS A 16 6.093 -8.527 6.780 1.00 0.00 C ATOM 219 CD LYS A 16 6.657 -8.961 8.123 1.00 0.00 C ATOM 220 CE LYS A 16 7.949 -8.228 8.448 1.00 0.00 C ATOM 221 NZ LYS A 16 8.670 -8.855 9.590 1.00 0.00 N ATOM 0 H LYS A 16 7.746 -9.859 4.424 1.00 0.00 H new ATOM 0 HA LYS A 16 6.768 -11.112 5.997 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.490 -9.149 5.509 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.689 -10.131 6.948 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.911 -8.278 6.104 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.500 -7.622 6.909 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.923 -8.771 8.906 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.840 -10.035 8.112 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.595 -8.223 7.570 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.726 -7.188 8.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.545 -8.326 9.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.064 -8.837 10.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.905 -9.840 9.353 1.00 0.00 H new ATOM 235 N ASN A 17 5.422 -12.240 3.633 1.00 0.00 N ATOM 236 CA ASN A 17 4.611 -13.280 3.010 1.00 0.00 C ATOM 237 C ASN A 17 3.323 -12.696 2.438 1.00 0.00 C ATOM 238 O ASN A 17 2.271 -13.336 2.469 1.00 0.00 O ATOM 239 CB ASN A 17 4.281 -14.376 4.026 1.00 0.00 C ATOM 240 CG ASN A 17 4.123 -15.738 3.377 1.00 0.00 C ATOM 241 OD1 ASN A 17 4.312 -15.888 2.170 1.00 0.00 O ATOM 242 ND2 ASN A 17 3.775 -16.738 4.178 1.00 0.00 N ATOM 0 H ASN A 17 6.241 -11.962 3.092 1.00 0.00 H new ATOM 0 HA ASN A 17 5.187 -13.714 2.192 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.071 -14.423 4.775 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.361 -14.117 4.550 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.654 -17.677 3.798 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.629 -16.567 5.173 1.00 0.00 H new ATOM 249 N HIS A 18 3.412 -11.478 1.916 1.00 0.00 N ATOM 250 CA HIS A 18 2.254 -10.807 1.336 1.00 0.00 C ATOM 251 C HIS A 18 2.409 -10.667 -0.176 1.00 0.00 C ATOM 252 O HIS A 18 3.385 -11.142 -0.756 1.00 0.00 O ATOM 253 CB HIS A 18 2.065 -9.429 1.970 1.00 0.00 C ATOM 254 CG HIS A 18 1.280 -9.460 3.245 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.073 -9.197 3.303 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.664 -9.727 4.515 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.486 -9.298 4.553 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.549 -9.620 5.309 1.00 0.00 N ATOM 0 H HIS A 18 4.274 -10.935 1.882 1.00 0.00 H new ATOM 0 HA HIS A 18 1.373 -11.416 1.539 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.044 -8.991 2.166 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.560 -8.776 1.258 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.662 -9.978 4.843 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.497 -9.144 4.899 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.524 -9.765 6.318 1.00 0.00 H new ATOM 266 N GLU A 19 1.439 -10.012 -0.807 1.00 0.00 N ATOM 267 CA GLU A 19 1.468 -9.811 -2.251 1.00 0.00 C ATOM 268 C GLU A 19 1.174 -8.356 -2.604 1.00 0.00 C ATOM 269 O GLU A 19 0.591 -8.065 -3.648 1.00 0.00 O ATOM 270 CB GLU A 19 0.453 -10.729 -2.936 1.00 0.00 C ATOM 271 CG GLU A 19 0.938 -12.160 -3.097 1.00 0.00 C ATOM 272 CD GLU A 19 1.052 -12.890 -1.773 1.00 0.00 C ATOM 273 OE1 GLU A 19 0.179 -12.683 -0.904 1.00 0.00 O ATOM 274 OE2 GLU A 19 2.014 -13.669 -1.606 1.00 0.00 O ATOM 0 H GLU A 19 0.624 -9.612 -0.341 1.00 0.00 H new ATOM 0 HA GLU A 19 2.468 -10.058 -2.607 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.471 -10.730 -2.358 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.214 -10.323 -3.919 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.251 -12.701 -3.748 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.910 -12.157 -3.591 1.00 0.00 H new ATOM 281 N PHE A 20 1.581 -7.447 -1.726 1.00 0.00 N ATOM 282 CA PHE A 20 1.361 -6.021 -1.943 1.00 0.00 C ATOM 283 C PHE A 20 1.728 -5.625 -3.370 1.00 0.00 C ATOM 284 O PHE A 20 2.899 -5.657 -3.753 1.00 0.00 O ATOM 285 CB PHE A 20 2.181 -5.199 -0.947 1.00 0.00 C ATOM 286 CG PHE A 20 1.855 -5.498 0.489 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.571 -5.306 0.976 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.831 -5.970 1.351 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.268 -5.579 2.296 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.534 -6.246 2.673 1.00 0.00 C ATOM 291 CZ PHE A 20 1.251 -6.051 3.145 1.00 0.00 C ATOM 0 H PHE A 20 2.065 -7.671 -0.857 1.00 0.00 H new ATOM 0 HA PHE A 20 0.302 -5.815 -1.788 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.241 -5.388 -1.118 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.012 -4.139 -1.137 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.201 -4.939 0.316 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.836 -6.124 0.986 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.736 -5.424 2.664 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.304 -6.613 3.335 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.016 -6.267 4.177 1.00 0.00 H new ATOM 301 N ILE A 21 0.721 -5.253 -4.152 1.00 0.00 N ATOM 302 CA ILE A 21 0.938 -4.851 -5.536 1.00 0.00 C ATOM 303 C ILE A 21 0.696 -3.356 -5.718 1.00 0.00 C ATOM 304 O ILE A 21 -0.367 -2.842 -5.371 1.00 0.00 O ATOM 305 CB ILE A 21 0.021 -5.628 -6.498 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.564 -7.040 -6.728 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.112 -4.885 -7.819 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.275 -7.865 -7.678 1.00 0.00 C ATOM 0 H ILE A 21 -0.253 -5.222 -3.851 1.00 0.00 H new ATOM 0 HA ILE A 21 1.977 -5.081 -5.772 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.968 -5.709 -6.047 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.579 -6.970 -7.120 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.627 -7.556 -5.770 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.763 -5.447 -8.489 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.540 -3.898 -7.640 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.872 -4.777 -8.276 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.171 -8.853 -7.793 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.284 -7.966 -7.278 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.317 -7.371 -8.649 1.00 0.00 H new ATOM 320 N ALA A 22 1.689 -2.663 -6.266 1.00 0.00 N ATOM 321 CA ALA A 22 1.583 -1.228 -6.499 1.00 0.00 C ATOM 322 C ALA A 22 0.219 -0.865 -7.074 1.00 0.00 C ATOM 323 O ALA A 22 -0.210 -1.424 -8.083 1.00 0.00 O ATOM 324 CB ALA A 22 2.693 -0.762 -7.429 1.00 0.00 C ATOM 0 H ALA A 22 2.577 -3.073 -6.557 1.00 0.00 H new ATOM 0 HA ALA A 22 1.690 -0.719 -5.541 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.602 0.311 -7.595 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.661 -0.979 -6.977 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.612 -1.284 -8.382 1.00 0.00 H new ATOM 330 N THR A 23 -0.460 0.076 -6.424 1.00 0.00 N ATOM 331 CA THR A 23 -1.777 0.513 -6.870 1.00 0.00 C ATOM 332 C THR A 23 -1.991 1.994 -6.582 1.00 0.00 C ATOM 333 O THR A 23 -1.455 2.532 -5.612 1.00 0.00 O ATOM 334 CB THR A 23 -2.898 -0.298 -6.192 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.150 -0.033 -6.832 1.00 0.00 O ATOM 336 CG2 THR A 23 -2.996 0.047 -4.713 1.00 0.00 C ATOM 0 H THR A 23 -0.119 0.550 -5.587 1.00 0.00 H new ATOM 0 HA THR A 23 -1.818 0.345 -7.946 1.00 0.00 H new ATOM 0 HB THR A 23 -2.659 -1.357 -6.287 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.857 -0.554 -6.396 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.794 -0.538 -4.255 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.050 -0.183 -4.222 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.214 1.109 -4.601 1.00 0.00 H new ATOM 344 N PHE A 24 -2.779 2.649 -7.428 1.00 0.00 N ATOM 345 CA PHE A 24 -3.065 4.070 -7.264 1.00 0.00 C ATOM 346 C PHE A 24 -4.454 4.280 -6.670 1.00 0.00 C ATOM 347 O PHE A 24 -5.451 4.319 -7.392 1.00 0.00 O ATOM 348 CB PHE A 24 -2.957 4.791 -8.608 1.00 0.00 C ATOM 349 CG PHE A 24 -3.170 6.275 -8.511 1.00 0.00 C ATOM 350 CD1 PHE A 24 -4.446 6.811 -8.582 1.00 0.00 C ATOM 351 CD2 PHE A 24 -2.095 7.134 -8.347 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.644 8.176 -8.493 1.00 0.00 C ATOM 353 CE2 PHE A 24 -2.288 8.499 -8.257 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.565 9.021 -8.329 1.00 0.00 C ATOM 0 H PHE A 24 -3.231 2.218 -8.235 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.329 4.487 -6.576 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.973 4.600 -9.035 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.690 4.371 -9.297 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.295 6.155 -8.708 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.094 6.732 -8.289 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.643 8.582 -8.552 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.441 9.157 -8.130 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.719 10.088 -8.257 1.00 0.00 H new ATOM 436 N PHE A 30 -8.047 3.889 4.278 1.00 0.00 N ATOM 437 CA PHE A 30 -7.664 3.619 5.659 1.00 0.00 C ATOM 438 C PHE A 30 -6.527 2.602 5.718 1.00 0.00 C ATOM 439 O PHE A 30 -6.709 1.430 5.390 1.00 0.00 O ATOM 440 CB PHE A 30 -8.866 3.104 6.453 1.00 0.00 C ATOM 441 CG PHE A 30 -8.633 3.066 7.935 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.521 4.240 8.663 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.526 1.856 8.604 1.00 0.00 C ATOM 444 CE1 PHE A 30 -8.306 4.208 10.028 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.311 1.818 9.968 1.00 0.00 C ATOM 446 CZ PHE A 30 -8.202 2.995 10.682 1.00 0.00 C ATOM 0 HA PHE A 30 -7.318 4.552 6.103 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.728 3.738 6.245 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.117 2.101 6.107 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.603 5.191 8.158 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.612 0.932 8.052 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.219 5.130 10.583 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.228 0.868 10.476 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.036 2.968 11.749 1.00 0.00 H new ATOM 456 N CYS A 31 -5.353 3.062 6.140 1.00 0.00 N ATOM 457 CA CYS A 31 -4.185 2.195 6.243 1.00 0.00 C ATOM 458 C CYS A 31 -4.334 1.217 7.405 1.00 0.00 C ATOM 459 O CYS A 31 -5.153 1.421 8.301 1.00 0.00 O ATOM 460 CB CYS A 31 -2.917 3.032 6.425 1.00 0.00 C ATOM 461 SG CYS A 31 -1.430 2.055 6.812 1.00 0.00 S ATOM 0 H CYS A 31 -5.186 4.030 6.416 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.105 1.623 5.318 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.737 3.602 5.514 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.083 3.754 7.225 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.380 2.654 6.333 1.00 0.00 H new ATOM 466 N SER A 32 -3.535 0.155 7.383 1.00 0.00 N ATOM 467 CA SER A 32 -3.580 -0.857 8.432 1.00 0.00 C ATOM 468 C SER A 32 -2.402 -0.700 9.389 1.00 0.00 C ATOM 469 O SER A 32 -2.558 -0.799 10.606 1.00 0.00 O ATOM 470 CB SER A 32 -3.569 -2.258 7.819 1.00 0.00 C ATOM 471 OG SER A 32 -3.542 -3.255 8.826 1.00 0.00 O ATOM 0 H SER A 32 -2.849 -0.027 6.650 1.00 0.00 H new ATOM 0 HA SER A 32 -4.504 -0.721 8.994 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.452 -2.392 7.194 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.700 -2.368 7.171 1.00 0.00 H new ATOM 0 HG SER A 32 -3.537 -4.142 8.408 1.00 0.00 H new ATOM 477 N VAL A 33 -1.221 -0.454 8.829 1.00 0.00 N ATOM 478 CA VAL A 33 -0.015 -0.282 9.631 1.00 0.00 C ATOM 479 C VAL A 33 -0.151 0.905 10.578 1.00 0.00 C ATOM 480 O VAL A 33 -0.239 0.735 11.794 1.00 0.00 O ATOM 481 CB VAL A 33 1.225 -0.077 8.742 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.407 0.394 9.575 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.563 -1.359 7.996 1.00 0.00 C ATOM 0 H VAL A 33 -1.074 -0.369 7.823 1.00 0.00 H new ATOM 0 HA VAL A 33 0.112 -1.195 10.213 1.00 0.00 H new ATOM 0 HB VAL A 33 1.000 0.695 8.006 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.274 0.534 8.930 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.158 1.339 10.058 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.637 -0.352 10.335 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.442 -1.196 7.372 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.769 -2.154 8.713 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.720 -1.647 7.367 1.00 0.00 H new ATOM 493 N CYS A 34 -0.167 2.107 10.013 1.00 0.00 N ATOM 494 CA CYS A 34 -0.291 3.324 10.806 1.00 0.00 C ATOM 495 C CYS A 34 -1.755 3.733 10.949 1.00 0.00 C ATOM 496 O CYS A 34 -2.162 4.278 11.974 1.00 0.00 O ATOM 497 CB CYS A 34 0.507 4.460 10.164 1.00 0.00 C ATOM 498 SG CYS A 34 -0.179 5.051 8.583 1.00 0.00 S ATOM 0 H CYS A 34 -0.096 2.265 9.008 1.00 0.00 H new ATOM 0 HA CYS A 34 0.111 3.123 11.799 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.554 5.296 10.862 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.531 4.123 10.000 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.638 4.041 7.905 1.00 0.00 H new ATOM 503 N LYS A 35 -2.541 3.466 9.911 1.00 0.00 N ATOM 504 CA LYS A 35 -3.959 3.805 9.919 1.00 0.00 C ATOM 505 C LYS A 35 -4.159 5.315 9.840 1.00 0.00 C ATOM 506 O LYS A 35 -4.840 5.906 10.679 1.00 0.00 O ATOM 507 CB LYS A 35 -4.628 3.257 11.182 1.00 0.00 C ATOM 508 CG LYS A 35 -4.295 1.802 11.464 1.00 0.00 C ATOM 509 CD LYS A 35 -5.406 1.115 12.241 1.00 0.00 C ATOM 510 CE LYS A 35 -5.209 1.261 13.742 1.00 0.00 C ATOM 511 NZ LYS A 35 -6.382 0.756 14.507 1.00 0.00 N ATOM 0 H LYS A 35 -2.220 3.016 9.054 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.420 3.349 9.043 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.324 3.863 12.036 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.709 3.362 11.085 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.130 1.277 10.523 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.365 1.744 12.029 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.368 1.541 11.956 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.435 0.058 11.978 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.315 0.716 14.046 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.041 2.310 13.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.209 0.873 15.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.230 1.293 14.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.528 -0.252 14.294 1.00 0.00 H new ATOM 676 N GLY A 45 0.239 4.127 -3.186 1.00 0.00 N ATOM 677 CA GLY A 45 0.747 3.303 -2.105 1.00 0.00 C ATOM 678 C GLY A 45 0.802 1.833 -2.472 1.00 0.00 C ATOM 679 O GLY A 45 1.027 1.483 -3.631 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.746 3.643 -1.831 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.115 3.431 -1.227 1.00 0.00 H new ATOM 683 N TYR A 46 0.596 0.971 -1.484 1.00 0.00 N ATOM 684 CA TYR A 46 0.626 -0.470 -1.708 1.00 0.00 C ATOM 685 C TYR A 46 -0.671 -1.121 -1.238 1.00 0.00 C ATOM 686 O TYR A 46 -1.245 -0.731 -0.221 1.00 0.00 O ATOM 687 CB TYR A 46 1.817 -1.096 -0.979 1.00 0.00 C ATOM 688 CG TYR A 46 3.158 -0.648 -1.515 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.401 -0.598 -2.882 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.181 -0.273 -0.654 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.625 -0.191 -3.376 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.409 0.138 -1.139 1.00 0.00 C ATOM 693 CZ TYR A 46 5.625 0.177 -2.501 1.00 0.00 C ATOM 694 OH TYR A 46 6.845 0.586 -2.989 1.00 0.00 O ATOM 0 H TYR A 46 0.406 1.244 -0.520 1.00 0.00 H new ATOM 0 HA TYR A 46 0.732 -0.644 -2.779 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.756 -0.846 0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.749 -2.181 -1.055 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.619 -0.882 -3.571 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.015 -0.303 0.413 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.798 -0.161 -4.442 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.194 0.427 -0.456 1.00 0.00 H new ATOM 0 HH TYR A 46 6.722 1.009 -3.864 1.00 0.00 H new ATOM 704 N LYS A 47 -1.128 -2.121 -1.987 1.00 0.00 N ATOM 705 CA LYS A 47 -2.356 -2.830 -1.649 1.00 0.00 C ATOM 706 C LYS A 47 -2.246 -4.309 -2.005 1.00 0.00 C ATOM 707 O LYS A 47 -1.950 -4.662 -3.148 1.00 0.00 O ATOM 708 CB LYS A 47 -3.547 -2.206 -2.380 1.00 0.00 C ATOM 709 CG LYS A 47 -4.767 -3.110 -2.436 1.00 0.00 C ATOM 710 CD LYS A 47 -5.952 -2.407 -3.078 1.00 0.00 C ATOM 711 CE LYS A 47 -7.271 -2.905 -2.506 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.432 -2.154 -3.058 1.00 0.00 N ATOM 0 H LYS A 47 -0.666 -2.458 -2.832 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.511 -2.744 -0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.818 -1.273 -1.885 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.246 -1.952 -3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.528 -4.011 -3.000 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.033 -3.427 -1.428 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.868 -1.332 -2.920 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.935 -2.573 -4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.386 -3.966 -2.728 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.257 -2.806 -1.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.312 -2.522 -2.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.336 -1.145 -2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.460 -2.269 -4.091 1.00 0.00 H new ATOM 726 N CYS A 48 -2.485 -5.169 -1.021 1.00 0.00 N ATOM 727 CA CYS A 48 -2.413 -6.611 -1.231 1.00 0.00 C ATOM 728 C CYS A 48 -3.643 -7.113 -1.982 1.00 0.00 C ATOM 729 O CYS A 48 -4.769 -6.996 -1.499 1.00 0.00 O ATOM 730 CB CYS A 48 -2.289 -7.337 0.109 1.00 0.00 C ATOM 731 SG CYS A 48 -1.724 -9.063 -0.029 1.00 0.00 S ATOM 0 H CYS A 48 -2.730 -4.893 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.530 -6.822 -1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.594 -6.788 0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.257 -7.322 0.609 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.062 -9.390 1.041 1.00 0.00 H new ATOM 736 N ARG A 49 -3.419 -7.672 -3.167 1.00 0.00 N ATOM 737 CA ARG A 49 -4.507 -8.191 -3.986 1.00 0.00 C ATOM 738 C ARG A 49 -5.005 -9.528 -3.443 1.00 0.00 C ATOM 739 O ARG A 49 -5.797 -10.214 -4.089 1.00 0.00 O ATOM 740 CB ARG A 49 -4.050 -8.356 -5.436 1.00 0.00 C ATOM 741 CG ARG A 49 -2.771 -9.162 -5.584 1.00 0.00 C ATOM 742 CD ARG A 49 -2.729 -9.903 -6.911 1.00 0.00 C ATOM 743 NE ARG A 49 -3.735 -10.959 -6.981 1.00 0.00 N ATOM 744 CZ ARG A 49 -4.245 -11.414 -8.119 1.00 0.00 C ATOM 745 NH1 ARG A 49 -3.846 -10.908 -9.278 1.00 0.00 N ATOM 746 NH2 ARG A 49 -5.157 -12.378 -8.100 1.00 0.00 N ATOM 0 H ARG A 49 -2.493 -7.777 -3.581 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.328 -7.475 -3.951 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.843 -8.841 -6.005 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.901 -7.370 -5.875 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.910 -8.497 -5.510 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.693 -9.877 -4.765 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.888 -9.197 -7.726 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.739 -10.336 -7.053 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.064 -11.370 -6.107 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.145 -10.167 -9.297 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.240 -11.260 -10.151 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.467 -12.770 -7.211 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.548 -12.727 -8.975 1.00 0.00 H new ATOM 760 N GLN A 50 -4.534 -9.891 -2.255 1.00 0.00 N ATOM 761 CA GLN A 50 -4.931 -11.146 -1.627 1.00 0.00 C ATOM 762 C GLN A 50 -5.851 -10.893 -0.437 1.00 0.00 C ATOM 763 O GLN A 50 -7.002 -11.331 -0.425 1.00 0.00 O ATOM 764 CB GLN A 50 -3.696 -11.927 -1.175 1.00 0.00 C ATOM 765 CG GLN A 50 -2.760 -12.298 -2.314 1.00 0.00 C ATOM 766 CD GLN A 50 -3.164 -13.585 -3.006 1.00 0.00 C ATOM 767 OE1 GLN A 50 -2.887 -14.681 -2.516 1.00 0.00 O ATOM 768 NE2 GLN A 50 -3.824 -13.460 -4.152 1.00 0.00 N ATOM 0 H GLN A 50 -3.877 -9.334 -1.708 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.476 -11.736 -2.364 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.148 -11.332 -0.444 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.017 -12.837 -0.669 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.742 -11.488 -3.043 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.746 -12.401 -1.927 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.033 -12.533 -4.522 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -4.122 -14.291 -4.662 1.00 0.00 H new ATOM 777 N CYS A 51 -5.336 -10.184 0.562 1.00 0.00 N ATOM 778 CA CYS A 51 -6.110 -9.873 1.757 1.00 0.00 C ATOM 779 C CYS A 51 -6.731 -8.482 1.657 1.00 0.00 C ATOM 780 O CYS A 51 -7.615 -8.128 2.435 1.00 0.00 O ATOM 781 CB CYS A 51 -5.223 -9.959 3.001 1.00 0.00 C ATOM 782 SG CYS A 51 -3.722 -8.930 2.917 1.00 0.00 S ATOM 0 H CYS A 51 -4.385 -9.814 0.567 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.913 -10.605 1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.807 -9.661 3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.930 -10.998 3.154 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.076 -9.194 1.820 1.00 0.00 H new ATOM 787 N ASN A 52 -6.260 -7.699 0.692 1.00 0.00 N ATOM 788 CA ASN A 52 -6.768 -6.346 0.490 1.00 0.00 C ATOM 789 C ASN A 52 -6.315 -5.422 1.615 1.00 0.00 C ATOM 790 O ASN A 52 -7.130 -4.739 2.236 1.00 0.00 O ATOM 791 CB ASN A 52 -8.296 -6.360 0.408 1.00 0.00 C ATOM 792 CG ASN A 52 -8.827 -7.608 -0.270 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.553 -8.397 0.336 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.468 -7.792 -1.535 1.00 0.00 N ATOM 0 H ASN A 52 -5.528 -7.977 0.038 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.364 -5.969 -0.450 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.712 -6.291 1.413 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.636 -5.480 -0.139 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.796 -8.613 -2.044 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -7.865 -7.112 -1.998 1.00 0.00 H new ATOM 801 N ALA A 53 -5.012 -5.403 1.871 1.00 0.00 N ATOM 802 CA ALA A 53 -4.450 -4.561 2.919 1.00 0.00 C ATOM 803 C ALA A 53 -3.714 -3.364 2.326 1.00 0.00 C ATOM 804 O ALA A 53 -2.570 -3.481 1.888 1.00 0.00 O ATOM 805 CB ALA A 53 -3.516 -5.371 3.804 1.00 0.00 C ATOM 0 H ALA A 53 -4.324 -5.962 1.366 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.272 -4.184 3.527 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.104 -4.729 4.582 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.070 -6.189 4.264 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.704 -5.777 3.201 1.00 0.00 H new ATOM 811 N ALA A 54 -4.379 -2.213 2.314 1.00 0.00 N ATOM 812 CA ALA A 54 -3.786 -0.994 1.775 1.00 0.00 C ATOM 813 C ALA A 54 -2.966 -0.268 2.835 1.00 0.00 C ATOM 814 O ALA A 54 -3.450 -0.009 3.938 1.00 0.00 O ATOM 815 CB ALA A 54 -4.870 -0.079 1.224 1.00 0.00 C ATOM 0 H ALA A 54 -5.328 -2.099 2.671 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.115 -1.274 0.963 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.413 0.827 0.825 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.411 -0.593 0.429 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.563 0.186 2.022 1.00 0.00 H new ATOM 821 N ILE A 55 -1.724 0.058 2.495 1.00 0.00 N ATOM 822 CA ILE A 55 -0.837 0.755 3.418 1.00 0.00 C ATOM 823 C ILE A 55 0.043 1.760 2.682 1.00 0.00 C ATOM 824 O ILE A 55 0.014 1.844 1.455 1.00 0.00 O ATOM 825 CB ILE A 55 0.062 -0.231 4.189 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.157 -0.778 3.273 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.771 -1.367 4.766 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.218 -1.570 4.005 1.00 0.00 C ATOM 0 H ILE A 55 -1.309 -0.149 1.587 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.473 1.284 4.128 1.00 0.00 H new ATOM 0 HB ILE A 55 0.536 0.301 5.014 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.701 -1.413 2.514 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.631 0.053 2.751 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.122 -2.055 5.308 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.518 -0.960 5.447 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.270 -1.900 3.957 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.962 -1.927 3.293 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.701 -0.933 4.746 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.756 -2.422 4.505 1.00 0.00 H new ATOM 840 N HIS A 56 0.827 2.518 3.441 1.00 0.00 N ATOM 841 CA HIS A 56 1.718 3.517 2.862 1.00 0.00 C ATOM 842 C HIS A 56 2.999 2.867 2.346 1.00 0.00 C ATOM 843 O HIS A 56 3.514 1.922 2.946 1.00 0.00 O ATOM 844 CB HIS A 56 2.058 4.591 3.895 1.00 0.00 C ATOM 845 CG HIS A 56 0.854 5.287 4.453 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.102 4.644 5.211 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.455 6.576 4.360 1.00 0.00 C ATOM 848 CE1 HIS A 56 -1.038 5.510 5.559 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.723 6.689 5.056 1.00 0.00 N ATOM 0 H HIS A 56 0.864 2.460 4.459 1.00 0.00 H new ATOM 0 HA HIS A 56 1.203 3.983 2.022 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.615 4.134 4.713 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.715 5.330 3.436 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.968 7.369 3.836 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.912 5.290 6.154 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.267 7.545 5.166 1.00 0.00 H new ATOM 857 N LYS A 57 3.510 3.379 1.231 1.00 0.00 N ATOM 858 CA LYS A 57 4.731 2.849 0.636 1.00 0.00 C ATOM 859 C LYS A 57 5.824 2.688 1.687 1.00 0.00 C ATOM 860 O LYS A 57 6.688 1.819 1.571 1.00 0.00 O ATOM 861 CB LYS A 57 5.217 3.772 -0.485 1.00 0.00 C ATOM 862 CG LYS A 57 6.142 3.088 -1.477 1.00 0.00 C ATOM 863 CD LYS A 57 7.111 4.075 -2.107 1.00 0.00 C ATOM 864 CE LYS A 57 8.341 4.280 -1.237 1.00 0.00 C ATOM 865 NZ LYS A 57 8.122 5.333 -0.205 1.00 0.00 N ATOM 0 H LYS A 57 3.097 4.160 0.721 1.00 0.00 H new ATOM 0 HA LYS A 57 4.507 1.867 0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.353 4.167 -1.019 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.736 4.623 -0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.701 2.300 -0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.550 2.609 -2.257 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.415 3.712 -3.089 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.610 5.031 -2.261 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.601 3.341 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.188 4.557 -1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.022 5.813 -0.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.432 6.027 -0.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.759 4.895 0.666 1.00 0.00 H new ATOM 879 N LYS A 58 5.780 3.530 2.713 1.00 0.00 N ATOM 880 CA LYS A 58 6.765 3.481 3.787 1.00 0.00 C ATOM 881 C LYS A 58 6.324 2.518 4.886 1.00 0.00 C ATOM 882 O LYS A 58 7.154 1.904 5.558 1.00 0.00 O ATOM 883 CB LYS A 58 6.980 4.877 4.375 1.00 0.00 C ATOM 884 CG LYS A 58 5.984 5.240 5.464 1.00 0.00 C ATOM 885 CD LYS A 58 6.499 4.857 6.840 1.00 0.00 C ATOM 886 CE LYS A 58 5.423 5.023 7.903 1.00 0.00 C ATOM 887 NZ LYS A 58 5.905 4.607 9.250 1.00 0.00 N ATOM 0 H LYS A 58 5.072 4.256 2.824 1.00 0.00 H new ATOM 0 HA LYS A 58 7.705 3.122 3.368 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.989 4.939 4.782 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.914 5.613 3.574 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.785 6.311 5.434 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.037 4.735 5.275 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.842 3.823 6.826 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.360 5.475 7.093 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.104 6.065 7.937 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.549 4.431 7.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.137 4.125 9.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.712 3.959 9.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.203 5.447 9.787 1.00 0.00 H new ATOM 901 N CYS A 59 5.013 2.389 5.062 1.00 0.00 N ATOM 902 CA CYS A 59 4.461 1.501 6.078 1.00 0.00 C ATOM 903 C CYS A 59 4.809 0.046 5.774 1.00 0.00 C ATOM 904 O CYS A 59 4.763 -0.811 6.657 1.00 0.00 O ATOM 905 CB CYS A 59 2.943 1.667 6.160 1.00 0.00 C ATOM 906 SG CYS A 59 2.397 2.922 7.364 1.00 0.00 S ATOM 0 H CYS A 59 4.313 2.889 4.514 1.00 0.00 H new ATOM 0 HA CYS A 59 4.901 1.769 7.038 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.564 1.935 5.174 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.497 0.708 6.423 1.00 0.00 H new ATOM 0 HG CYS A 59 1.349 3.538 6.903 1.00 0.00 H new ATOM 911 N ILE A 60 5.156 -0.225 4.520 1.00 0.00 N ATOM 912 CA ILE A 60 5.513 -1.574 4.101 1.00 0.00 C ATOM 913 C ILE A 60 6.703 -2.100 4.895 1.00 0.00 C ATOM 914 O ILE A 60 6.747 -3.274 5.263 1.00 0.00 O ATOM 915 CB ILE A 60 5.849 -1.627 2.598 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.494 -2.999 2.022 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.320 -1.317 2.374 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.600 -3.066 0.515 1.00 0.00 C ATOM 0 H ILE A 60 5.197 0.472 3.777 1.00 0.00 H new ATOM 0 HA ILE A 60 4.644 -2.204 4.293 1.00 0.00 H new ATOM 0 HB ILE A 60 5.256 -0.873 2.081 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.153 -3.749 2.458 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.477 -3.257 2.319 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.542 -1.358 1.308 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.543 -0.320 2.753 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.931 -2.050 2.901 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.334 -4.067 0.176 1.00 0.00 H new ATOM 0 HD12 ILE A 60 4.920 -2.340 0.070 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.622 -2.840 0.212 1.00 0.00 H new ATOM 930 N ASP A 61 7.666 -1.224 5.157 1.00 0.00 N ATOM 931 CA ASP A 61 8.856 -1.599 5.911 1.00 0.00 C ATOM 932 C ASP A 61 8.557 -1.658 7.405 1.00 0.00 C ATOM 933 O ASP A 61 9.433 -1.970 8.214 1.00 0.00 O ATOM 934 CB ASP A 61 9.990 -0.606 5.645 1.00 0.00 C ATOM 935 CG ASP A 61 11.352 -1.179 5.976 1.00 0.00 C ATOM 936 OD1 ASP A 61 11.662 -2.288 5.493 1.00 0.00 O ATOM 937 OD2 ASP A 61 12.109 -0.520 6.721 1.00 0.00 O ATOM 0 H ASP A 61 7.646 -0.249 4.858 1.00 0.00 H new ATOM 0 HA ASP A 61 9.166 -2.590 5.581 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.970 -0.308 4.597 1.00 0.00 H new ATOM 0 HB3 ASP A 61 9.825 0.295 6.235 1.00 0.00 H new ATOM 942 N LYS A 62 7.315 -1.356 7.768 1.00 0.00 N ATOM 943 CA LYS A 62 6.898 -1.374 9.165 1.00 0.00 C ATOM 944 C LYS A 62 6.133 -2.653 9.487 1.00 0.00 C ATOM 945 O LYS A 62 6.256 -3.203 10.582 1.00 0.00 O ATOM 946 CB LYS A 62 6.029 -0.154 9.476 1.00 0.00 C ATOM 947 CG LYS A 62 6.741 1.170 9.265 1.00 0.00 C ATOM 948 CD LYS A 62 7.589 1.545 10.470 1.00 0.00 C ATOM 949 CE LYS A 62 6.745 2.160 11.575 1.00 0.00 C ATOM 950 NZ LYS A 62 7.583 2.857 12.590 1.00 0.00 N ATOM 0 H LYS A 62 6.578 -1.095 7.112 1.00 0.00 H new ATOM 0 HA LYS A 62 7.793 -1.341 9.786 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.139 -0.183 8.847 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.690 -0.214 10.510 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.373 1.107 8.379 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.007 1.953 9.078 1.00 0.00 H new ATOM 0 HD2 LYS A 62 8.097 0.658 10.849 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.363 2.250 10.167 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.037 2.866 11.141 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.159 1.380 12.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.971 3.263 13.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.241 2.178 13.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 8.123 3.618 12.131 1.00 0.00 H new ATOM 964 N ILE A 63 5.343 -3.123 8.527 1.00 0.00 N ATOM 965 CA ILE A 63 4.559 -4.339 8.708 1.00 0.00 C ATOM 966 C ILE A 63 5.294 -5.340 9.593 1.00 0.00 C ATOM 967 O ILE A 63 6.522 -5.426 9.561 1.00 0.00 O ATOM 968 CB ILE A 63 4.234 -5.005 7.358 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.346 -4.090 6.514 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.559 -6.351 7.582 1.00 0.00 C ATOM 971 CD1 ILE A 63 3.107 -4.605 5.111 1.00 0.00 C ATOM 0 H ILE A 63 5.229 -2.680 7.615 1.00 0.00 H new ATOM 0 HA ILE A 63 3.628 -4.045 9.192 1.00 0.00 H new ATOM 0 HB ILE A 63 5.166 -5.173 6.818 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.386 -3.966 7.015 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.806 -3.103 6.457 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.335 -6.810 6.619 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.225 -7.002 8.149 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.633 -6.206 8.139 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.469 -3.906 4.570 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.060 -4.702 4.592 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.619 -5.578 5.159 1.00 0.00 H new