USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=11 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= -0.703 X(o=1,f=0.7) USER MOD Set 1.2: A 48 CYS SG : rot 149:sc= 1.03 USER MOD Set 1.3: A 51 CYS SG : rot -54:sc= 0.711 USER MOD Set 2.1: A 31 CYS SG : rot 145:sc= -0.583 USER MOD Set 2.2: A 34 CYS SG : rot -47:sc= -1.64 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -1.44 K(o=-4.5,f=-7.3) USER MOD Set 2.4: A 59 CYS SG : rot 130:sc= -0.845 USER MOD Set 3.1: A 13 HIS :FLIP no HD1:sc= -0.645 F(o=-2.6,f=-0.88) USER MOD Set 3.2: A 46 TYR OH : rot 30:sc= -0.237 USER MOD Set 3.3: A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -2.25! C(o=-2.2!,f=-1.8!) 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 :FLIP amide:sc= -0.175 F(o=-0.82,f=-0.17) USER MOD Single : A 52 ASN : amide:sc= -1.45! C(o=-1.4!,f=-2.8!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 4.886 -7.527 -7.713 1.00 0.00 N ATOM 138 CA ILE A 12 4.394 -7.925 -6.400 1.00 0.00 C ATOM 139 C ILE A 12 5.513 -7.909 -5.365 1.00 0.00 C ATOM 140 O ILE A 12 6.632 -8.347 -5.637 1.00 0.00 O ATOM 141 CB ILE A 12 3.764 -9.331 -6.438 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.702 -9.408 -7.536 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.163 -9.677 -5.084 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.269 -10.821 -7.858 1.00 0.00 C ATOM 0 HA ILE A 12 3.630 -7.201 -6.116 1.00 0.00 H new ATOM 0 HB ILE A 12 4.544 -10.058 -6.664 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.830 -8.830 -7.229 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.091 -8.941 -8.441 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.722 -10.673 -5.126 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.944 -9.658 -4.324 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.392 -8.949 -4.831 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.515 -10.800 -8.645 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.130 -11.397 -8.196 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.850 -11.285 -6.965 1.00 0.00 H new ATOM 156 N HIS A 13 5.205 -7.402 -4.175 1.00 0.00 N ATOM 157 CA HIS A 13 6.184 -7.330 -3.097 1.00 0.00 C ATOM 158 C HIS A 13 5.981 -8.470 -2.102 1.00 0.00 C ATOM 159 O HIS A 13 5.022 -8.468 -1.329 1.00 0.00 O ATOM 160 CB HIS A 13 6.085 -5.985 -2.377 1.00 0.00 C ATOM 161 CG HIS A 13 6.083 -4.808 -3.304 1.00 0.00 C ATOM 162 ND1 HIS A 13 5.394 -4.583 -4.446 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 6.863 -3.690 -3.099 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 5.764 -3.342 -4.906 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 6.651 -2.824 -4.075 1.00 0.00 N flip ATOM 0 H HIS A 13 4.285 -7.035 -3.933 1.00 0.00 H new ATOM 0 HA HIS A 13 7.177 -7.426 -3.535 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.173 -5.968 -1.780 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.922 -5.890 -1.685 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.541 -3.544 -2.271 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.390 -2.867 -5.801 1.00 0.00 H new ATOM 0 HE2 HIS A 13 7.096 -1.911 -4.170 1.00 0.00 H new ATOM 173 N TYR A 14 6.887 -9.440 -2.129 1.00 0.00 N ATOM 174 CA TYR A 14 6.805 -10.586 -1.232 1.00 0.00 C ATOM 175 C TYR A 14 7.290 -10.219 0.168 1.00 0.00 C ATOM 176 O TYR A 14 8.224 -10.826 0.693 1.00 0.00 O ATOM 177 CB TYR A 14 7.633 -11.750 -1.780 1.00 0.00 C ATOM 178 CG TYR A 14 7.307 -12.100 -3.215 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.991 -12.161 -3.655 1.00 0.00 C ATOM 180 CD2 TYR A 14 8.316 -12.371 -4.131 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.689 -12.481 -4.963 1.00 0.00 C ATOM 182 CE2 TYR A 14 8.024 -12.691 -5.442 1.00 0.00 C ATOM 183 CZ TYR A 14 6.709 -12.745 -5.853 1.00 0.00 C ATOM 184 OH TYR A 14 6.413 -13.065 -7.159 1.00 0.00 O ATOM 0 H TYR A 14 7.687 -9.456 -2.762 1.00 0.00 H new ATOM 0 HA TYR A 14 5.760 -10.890 -1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.691 -11.499 -1.707 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.470 -12.628 -1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.190 -11.954 -2.961 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.347 -12.331 -3.812 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.660 -12.524 -5.288 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.821 -12.898 -6.141 1.00 0.00 H new ATOM 0 HH TYR A 14 7.244 -13.221 -7.654 1.00 0.00 H new ATOM 194 N ILE A 15 6.647 -9.222 0.767 1.00 0.00 N ATOM 195 CA ILE A 15 7.010 -8.774 2.105 1.00 0.00 C ATOM 196 C ILE A 15 6.140 -9.444 3.163 1.00 0.00 C ATOM 197 O ILE A 15 4.932 -9.600 2.983 1.00 0.00 O ATOM 198 CB ILE A 15 6.881 -7.246 2.242 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.170 -6.560 1.786 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.554 -6.869 3.679 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.146 -6.132 0.335 1.00 0.00 C ATOM 0 H ILE A 15 5.872 -8.709 0.346 1.00 0.00 H new ATOM 0 HA ILE A 15 8.051 -9.057 2.261 1.00 0.00 H new ATOM 0 HB ILE A 15 6.066 -6.907 1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.347 -5.685 2.412 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.008 -7.239 1.942 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.466 -5.786 3.760 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.612 -7.332 3.971 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.350 -7.218 4.337 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.092 -5.653 0.081 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.000 -7.006 -0.300 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.329 -5.428 0.177 1.00 0.00 H new ATOM 213 N LYS A 16 6.761 -9.836 4.271 1.00 0.00 N ATOM 214 CA LYS A 16 6.045 -10.487 5.361 1.00 0.00 C ATOM 215 C LYS A 16 5.105 -11.563 4.829 1.00 0.00 C ATOM 216 O LYS A 16 4.099 -11.889 5.458 1.00 0.00 O ATOM 217 CB LYS A 16 5.252 -9.454 6.165 1.00 0.00 C ATOM 218 CG LYS A 16 6.115 -8.365 6.777 1.00 0.00 C ATOM 219 CD LYS A 16 6.711 -8.805 8.103 1.00 0.00 C ATOM 220 CE LYS A 16 7.911 -7.952 8.486 1.00 0.00 C ATOM 221 NZ LYS A 16 8.609 -8.486 9.689 1.00 0.00 N ATOM 0 H LYS A 16 7.760 -9.714 4.437 1.00 0.00 H new ATOM 0 HA LYS A 16 6.779 -10.961 6.013 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.508 -8.994 5.515 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.708 -9.965 6.960 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.916 -8.103 6.086 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.517 -7.466 6.926 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.953 -8.739 8.883 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.012 -9.851 8.038 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.609 -7.910 7.650 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.584 -6.930 8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.421 -7.877 9.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.950 -8.502 10.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.944 -9.452 9.496 1.00 0.00 H new ATOM 235 N ASN A 17 5.439 -12.113 3.666 1.00 0.00 N ATOM 236 CA ASN A 17 4.624 -13.154 3.050 1.00 0.00 C ATOM 237 C ASN A 17 3.356 -12.564 2.442 1.00 0.00 C ATOM 238 O ASN A 17 2.296 -13.193 2.457 1.00 0.00 O ATOM 239 CB ASN A 17 4.260 -14.223 4.082 1.00 0.00 C ATOM 240 CG ASN A 17 5.347 -14.419 5.120 1.00 0.00 C ATOM 241 OD1 ASN A 17 6.494 -14.719 4.786 1.00 0.00 O ATOM 242 ND2 ASN A 17 4.992 -14.251 6.389 1.00 0.00 N ATOM 0 H ASN A 17 6.268 -11.855 3.131 1.00 0.00 H new ATOM 0 HA ASN A 17 5.208 -13.613 2.252 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.332 -13.942 4.580 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.074 -15.168 3.572 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.681 -14.370 7.131 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.030 -14.003 6.621 1.00 0.00 H new ATOM 249 N HIS A 18 3.471 -11.353 1.908 1.00 0.00 N ATOM 250 CA HIS A 18 2.333 -10.678 1.294 1.00 0.00 C ATOM 251 C HIS A 18 2.549 -10.503 -0.206 1.00 0.00 C ATOM 252 O HIS A 18 3.625 -10.799 -0.726 1.00 0.00 O ATOM 253 CB HIS A 18 2.107 -9.314 1.950 1.00 0.00 C ATOM 254 CG HIS A 18 1.328 -9.386 3.226 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.042 -9.242 3.281 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.734 -9.589 4.502 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.445 -9.352 4.534 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.614 -9.563 5.295 1.00 0.00 N ATOM 0 H HIS A 18 4.340 -10.819 1.888 1.00 0.00 H new ATOM 0 HA HIS A 18 1.450 -11.298 1.447 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.074 -8.851 2.149 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.582 -8.665 1.249 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.750 -9.743 4.834 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.466 -9.281 4.878 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.601 -9.687 6.307 1.00 0.00 H new ATOM 266 N GLU A 19 1.520 -10.023 -0.897 1.00 0.00 N ATOM 267 CA GLU A 19 1.598 -9.812 -2.337 1.00 0.00 C ATOM 268 C GLU A 19 1.301 -8.358 -2.692 1.00 0.00 C ATOM 269 O GLU A 19 0.843 -8.057 -3.794 1.00 0.00 O ATOM 270 CB GLU A 19 0.618 -10.736 -3.065 1.00 0.00 C ATOM 271 CG GLU A 19 1.187 -12.113 -3.363 1.00 0.00 C ATOM 272 CD GLU A 19 1.674 -12.826 -2.116 1.00 0.00 C ATOM 273 OE1 GLU A 19 0.980 -12.751 -1.080 1.00 0.00 O ATOM 274 OE2 GLU A 19 2.749 -13.459 -2.177 1.00 0.00 O ATOM 0 H GLU A 19 0.622 -9.773 -0.482 1.00 0.00 H new ATOM 0 HA GLU A 19 2.613 -10.046 -2.657 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.282 -10.847 -2.460 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.316 -10.266 -4.001 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.423 -12.720 -3.849 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.013 -12.016 -4.067 1.00 0.00 H new ATOM 281 N PHE A 20 1.566 -7.460 -1.749 1.00 0.00 N ATOM 282 CA PHE A 20 1.326 -6.038 -1.959 1.00 0.00 C ATOM 283 C PHE A 20 1.672 -5.634 -3.390 1.00 0.00 C ATOM 284 O PHE A 20 2.838 -5.647 -3.785 1.00 0.00 O ATOM 285 CB PHE A 20 2.147 -5.208 -0.970 1.00 0.00 C ATOM 286 CG PHE A 20 1.866 -5.539 0.468 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.582 -5.438 0.977 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.886 -5.951 1.310 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.321 -5.740 2.300 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.631 -6.256 2.634 1.00 0.00 C ATOM 291 CZ PHE A 20 1.346 -6.151 3.129 1.00 0.00 C ATOM 0 H PHE A 20 1.947 -7.692 -0.832 1.00 0.00 H new ATOM 0 HA PHE A 20 0.266 -5.845 -1.791 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.207 -5.363 -1.170 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.943 -4.151 -1.138 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.224 -5.120 0.333 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.892 -6.035 0.927 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.684 -5.655 2.685 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.435 -6.576 3.280 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.143 -6.390 4.163 1.00 0.00 H new ATOM 301 N ILE A 21 0.651 -5.275 -4.160 1.00 0.00 N ATOM 302 CA ILE A 21 0.847 -4.867 -5.545 1.00 0.00 C ATOM 303 C ILE A 21 0.690 -3.358 -5.701 1.00 0.00 C ATOM 304 O ILE A 21 -0.267 -2.768 -5.201 1.00 0.00 O ATOM 305 CB ILE A 21 -0.146 -5.575 -6.487 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.348 -6.985 -6.817 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.341 -4.764 -7.758 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.543 -7.726 -7.790 1.00 0.00 C ATOM 0 H ILE A 21 -0.320 -5.258 -3.848 1.00 0.00 H new ATOM 0 HA ILE A 21 1.862 -5.155 -5.818 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.108 -5.657 -5.982 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.353 -6.921 -7.234 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.422 -7.560 -5.894 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.045 -5.277 -8.413 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.733 -3.779 -7.505 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.615 -4.653 -8.269 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.131 -8.718 -7.978 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.543 -7.822 -7.367 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.597 -7.173 -8.727 1.00 0.00 H new ATOM 320 N ALA A 22 1.635 -2.740 -6.402 1.00 0.00 N ATOM 321 CA ALA A 22 1.600 -1.300 -6.628 1.00 0.00 C ATOM 322 C ALA A 22 0.269 -0.872 -7.238 1.00 0.00 C ATOM 323 O ALA A 22 -0.108 -1.331 -8.317 1.00 0.00 O ATOM 324 CB ALA A 22 2.753 -0.878 -7.526 1.00 0.00 C ATOM 0 H ALA A 22 2.434 -3.214 -6.823 1.00 0.00 H new ATOM 0 HA ALA A 22 1.705 -0.804 -5.663 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.714 0.199 -7.686 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.699 -1.140 -7.052 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.674 -1.390 -8.485 1.00 0.00 H new ATOM 330 N THR A 23 -0.442 0.008 -6.539 1.00 0.00 N ATOM 331 CA THR A 23 -1.732 0.496 -7.010 1.00 0.00 C ATOM 332 C THR A 23 -1.964 1.939 -6.578 1.00 0.00 C ATOM 333 O THR A 23 -1.398 2.400 -5.586 1.00 0.00 O ATOM 334 CB THR A 23 -2.888 -0.378 -6.488 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.040 -0.215 -7.322 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.237 -0.011 -5.053 1.00 0.00 C ATOM 0 H THR A 23 -0.145 0.397 -5.644 1.00 0.00 H new ATOM 0 HA THR A 23 -1.712 0.445 -8.099 1.00 0.00 H new ATOM 0 HB THR A 23 -2.568 -1.420 -6.512 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.770 -0.775 -6.985 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.056 -0.641 -4.705 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.366 -0.164 -4.416 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.540 1.035 -5.008 1.00 0.00 H new ATOM 344 N PHE A 24 -2.802 2.648 -7.327 1.00 0.00 N ATOM 345 CA PHE A 24 -3.110 4.040 -7.021 1.00 0.00 C ATOM 346 C PHE A 24 -4.538 4.180 -6.501 1.00 0.00 C ATOM 347 O PHE A 24 -5.500 3.885 -7.211 1.00 0.00 O ATOM 348 CB PHE A 24 -2.920 4.912 -8.264 1.00 0.00 C ATOM 349 CG PHE A 24 -2.924 6.385 -7.969 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.893 6.963 -7.248 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.960 7.191 -8.415 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.893 8.318 -6.976 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.965 8.546 -8.146 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.931 9.111 -7.424 1.00 0.00 C ATOM 0 H PHE A 24 -3.280 2.281 -8.150 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.424 4.375 -6.243 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.977 4.648 -8.743 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.713 4.690 -8.978 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.079 6.348 -6.894 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.772 6.755 -8.979 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.082 8.756 -6.414 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.777 9.164 -8.500 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.935 10.170 -7.211 1.00 0.00 H new ATOM 436 N PHE A 30 -8.079 3.554 4.089 1.00 0.00 N ATOM 437 CA PHE A 30 -7.681 3.419 5.484 1.00 0.00 C ATOM 438 C PHE A 30 -6.509 2.452 5.625 1.00 0.00 C ATOM 439 O PHE A 30 -6.672 1.237 5.496 1.00 0.00 O ATOM 440 CB PHE A 30 -8.860 2.934 6.330 1.00 0.00 C ATOM 441 CG PHE A 30 -8.499 2.662 7.762 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.506 3.684 8.698 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.155 1.385 8.173 1.00 0.00 C ATOM 444 CE1 PHE A 30 -8.175 3.435 10.017 1.00 0.00 C ATOM 445 CE2 PHE A 30 -7.821 1.131 9.490 1.00 0.00 C ATOM 446 CZ PHE A 30 -7.833 2.158 10.414 1.00 0.00 C ATOM 0 HA PHE A 30 -7.366 4.400 5.841 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.651 3.683 6.299 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.265 2.024 5.887 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.773 4.685 8.394 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.148 0.578 7.456 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.184 4.240 10.737 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.551 0.131 9.796 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.575 1.962 11.444 1.00 0.00 H new ATOM 456 N CYS A 31 -5.327 2.998 5.888 1.00 0.00 N ATOM 457 CA CYS A 31 -4.126 2.185 6.044 1.00 0.00 C ATOM 458 C CYS A 31 -4.300 1.170 7.169 1.00 0.00 C ATOM 459 O CYS A 31 -5.194 1.299 8.005 1.00 0.00 O ATOM 460 CB CYS A 31 -2.916 3.077 6.329 1.00 0.00 C ATOM 461 SG CYS A 31 -1.329 2.183 6.375 1.00 0.00 S ATOM 0 H CYS A 31 -5.174 4.001 5.998 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.959 1.644 5.113 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.862 3.853 5.565 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.066 3.580 7.284 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.391 2.938 5.885 1.00 0.00 H new ATOM 466 N SER A 32 -3.437 0.159 7.184 1.00 0.00 N ATOM 467 CA SER A 32 -3.496 -0.882 8.205 1.00 0.00 C ATOM 468 C SER A 32 -2.396 -0.687 9.244 1.00 0.00 C ATOM 469 O SER A 32 -2.572 -1.010 10.418 1.00 0.00 O ATOM 470 CB SER A 32 -3.367 -2.264 7.561 1.00 0.00 C ATOM 471 OG SER A 32 -3.784 -3.283 8.453 1.00 0.00 O ATOM 0 H SER A 32 -2.689 0.038 6.501 1.00 0.00 H new ATOM 0 HA SER A 32 -4.461 -0.811 8.707 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.968 -2.303 6.653 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.332 -2.436 7.266 1.00 0.00 H new ATOM 0 HG SER A 32 -3.693 -4.156 8.017 1.00 0.00 H new ATOM 477 N VAL A 33 -1.261 -0.156 8.802 1.00 0.00 N ATOM 478 CA VAL A 33 -0.131 0.084 9.693 1.00 0.00 C ATOM 479 C VAL A 33 -0.353 1.332 10.538 1.00 0.00 C ATOM 480 O VAL A 33 -0.551 1.249 11.751 1.00 0.00 O ATOM 481 CB VAL A 33 1.183 0.237 8.905 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.304 0.701 9.821 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.549 -1.071 8.219 1.00 0.00 C ATOM 0 H VAL A 33 -1.099 0.116 7.833 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.054 -0.785 10.347 1.00 0.00 H new ATOM 0 HB VAL A 33 1.039 0.995 8.135 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.225 0.803 9.246 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.041 1.664 10.259 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.452 -0.031 10.615 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.480 -0.944 7.667 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.675 -1.852 8.969 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.754 -1.355 7.529 1.00 0.00 H new ATOM 493 N CYS A 34 -0.320 2.492 9.890 1.00 0.00 N ATOM 494 CA CYS A 34 -0.518 3.761 10.581 1.00 0.00 C ATOM 495 C CYS A 34 -2.004 4.080 10.718 1.00 0.00 C ATOM 496 O CYS A 34 -2.421 4.761 11.655 1.00 0.00 O ATOM 497 CB CYS A 34 0.191 4.890 9.830 1.00 0.00 C ATOM 498 SG CYS A 34 -0.588 5.330 8.243 1.00 0.00 S ATOM 0 H CYS A 34 -0.158 2.579 8.887 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.090 3.673 11.580 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.219 5.774 10.467 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.225 4.597 9.646 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.834 4.248 7.566 1.00 0.00 H new ATOM 503 N LYS A 35 -2.800 3.582 9.777 1.00 0.00 N ATOM 504 CA LYS A 35 -4.239 3.812 9.791 1.00 0.00 C ATOM 505 C LYS A 35 -4.557 5.287 9.569 1.00 0.00 C ATOM 506 O LYS A 35 -5.260 5.907 10.368 1.00 0.00 O ATOM 507 CB LYS A 35 -4.837 3.345 11.120 1.00 0.00 C ATOM 508 CG LYS A 35 -4.557 1.885 11.434 1.00 0.00 C ATOM 509 CD LYS A 35 -4.568 1.625 12.931 1.00 0.00 C ATOM 510 CE LYS A 35 -4.790 0.152 13.239 1.00 0.00 C ATOM 511 NZ LYS A 35 -4.327 -0.204 14.609 1.00 0.00 N ATOM 0 H LYS A 35 -2.472 3.016 8.995 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.682 3.237 8.978 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.440 3.964 11.925 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.915 3.503 11.099 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.305 1.258 10.949 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.588 1.602 11.022 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.622 1.950 13.365 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.354 2.218 13.399 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.850 -0.084 13.141 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.259 -0.456 12.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.496 -1.216 14.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.310 -0.003 14.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.851 0.358 15.310 1.00 0.00 H new ATOM 676 N GLY A 45 0.549 4.232 -3.166 1.00 0.00 N ATOM 677 CA GLY A 45 0.629 3.318 -2.041 1.00 0.00 C ATOM 678 C GLY A 45 0.651 1.866 -2.475 1.00 0.00 C ATOM 679 O GLY A 45 0.768 1.567 -3.664 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.528 3.535 -1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.222 3.484 -1.381 1.00 0.00 H new ATOM 683 N TYR A 46 0.542 0.960 -1.510 1.00 0.00 N ATOM 684 CA TYR A 46 0.555 -0.469 -1.797 1.00 0.00 C ATOM 685 C TYR A 46 -0.713 -1.142 -1.280 1.00 0.00 C ATOM 686 O TYR A 46 -1.274 -0.736 -0.262 1.00 0.00 O ATOM 687 CB TYR A 46 1.786 -1.127 -1.171 1.00 0.00 C ATOM 688 CG TYR A 46 3.094 -0.648 -1.759 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.312 -0.674 -3.130 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.111 -0.168 -0.943 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.506 -0.238 -3.672 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.307 0.272 -1.476 1.00 0.00 C ATOM 693 CZ TYR A 46 5.500 0.234 -2.841 1.00 0.00 C ATOM 694 OH TYR A 46 6.690 0.671 -3.377 1.00 0.00 O ATOM 0 H TYR A 46 0.444 1.190 -0.521 1.00 0.00 H new ATOM 0 HA TYR A 46 0.595 -0.594 -2.879 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.786 -0.931 -0.099 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.714 -2.207 -1.298 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.535 -1.041 -3.784 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.964 -0.138 0.127 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.660 -0.267 -4.741 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.087 0.644 -0.827 1.00 0.00 H new ATOM 0 HH TYR A 46 6.532 1.031 -4.275 1.00 0.00 H new ATOM 704 N LYS A 47 -1.160 -2.173 -1.989 1.00 0.00 N ATOM 705 CA LYS A 47 -2.360 -2.904 -1.602 1.00 0.00 C ATOM 706 C LYS A 47 -2.239 -4.381 -1.966 1.00 0.00 C ATOM 707 O LYS A 47 -1.874 -4.725 -3.090 1.00 0.00 O ATOM 708 CB LYS A 47 -3.592 -2.300 -2.281 1.00 0.00 C ATOM 709 CG LYS A 47 -4.822 -3.190 -2.214 1.00 0.00 C ATOM 710 CD LYS A 47 -6.097 -2.395 -2.439 1.00 0.00 C ATOM 711 CE LYS A 47 -7.317 -3.303 -2.484 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.583 -2.524 -2.580 1.00 0.00 N ATOM 0 H LYS A 47 -0.709 -2.521 -2.835 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.472 -2.822 -0.521 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.821 -1.342 -1.814 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.357 -2.097 -3.326 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.745 -3.976 -2.965 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.865 -3.681 -1.242 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.216 -1.662 -1.641 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.021 -1.839 -3.373 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.238 -3.975 -3.338 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.340 -3.925 -1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.391 -3.178 -2.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.671 -1.901 -1.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.572 -1.949 -3.447 1.00 0.00 H new ATOM 726 N CYS A 48 -2.549 -5.249 -1.009 1.00 0.00 N ATOM 727 CA CYS A 48 -2.475 -6.688 -1.229 1.00 0.00 C ATOM 728 C CYS A 48 -3.710 -7.188 -1.975 1.00 0.00 C ATOM 729 O CYS A 48 -4.834 -7.054 -1.494 1.00 0.00 O ATOM 730 CB CYS A 48 -2.342 -7.423 0.106 1.00 0.00 C ATOM 731 SG CYS A 48 -1.715 -9.127 -0.043 1.00 0.00 S ATOM 0 H CYS A 48 -2.854 -4.981 -0.073 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.595 -6.892 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.674 -6.857 0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.316 -7.447 0.594 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.039 -9.435 1.024 1.00 0.00 H new ATOM 736 N ARG A 49 -3.489 -7.765 -3.152 1.00 0.00 N ATOM 737 CA ARG A 49 -4.582 -8.284 -3.966 1.00 0.00 C ATOM 738 C ARG A 49 -5.102 -9.602 -3.399 1.00 0.00 C ATOM 739 O ARG A 49 -5.900 -10.288 -4.037 1.00 0.00 O ATOM 740 CB ARG A 49 -4.121 -8.483 -5.411 1.00 0.00 C ATOM 741 CG ARG A 49 -2.770 -9.171 -5.529 1.00 0.00 C ATOM 742 CD ARG A 49 -2.625 -9.887 -6.862 1.00 0.00 C ATOM 743 NE ARG A 49 -3.527 -11.031 -6.969 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.210 -12.257 -6.567 1.00 0.00 C ATOM 745 NH1 ARG A 49 -2.020 -12.497 -6.034 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.085 -13.247 -6.697 1.00 0.00 N ATOM 0 H ARG A 49 -2.563 -7.885 -3.563 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.393 -7.556 -3.949 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.867 -9.072 -5.944 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.070 -7.512 -5.904 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.974 -8.434 -5.422 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.653 -9.887 -4.715 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.828 -9.188 -7.673 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.596 -10.224 -6.982 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.451 -10.880 -7.375 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.345 -11.739 -5.932 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -1.780 -13.439 -5.726 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.002 -13.067 -7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -3.840 -14.188 -6.388 1.00 0.00 H new ATOM 760 N GLN A 50 -4.643 -9.947 -2.201 1.00 0.00 N ATOM 761 CA GLN A 50 -5.061 -11.184 -1.551 1.00 0.00 C ATOM 762 C GLN A 50 -5.944 -10.891 -0.342 1.00 0.00 C ATOM 763 O GLN A 50 -7.129 -11.225 -0.331 1.00 0.00 O ATOM 764 CB GLN A 50 -3.839 -11.997 -1.121 1.00 0.00 C ATOM 765 CG GLN A 50 -2.857 -12.262 -2.250 1.00 0.00 C ATOM 766 CD GLN A 50 -2.065 -13.539 -2.046 1.00 0.00 C ATOM 767 OE1 GLN A 50 -1.506 -13.706 -0.853 1.00 0.00 O flip ATOM 768 NE2 GLN A 50 -1.955 -14.366 -2.952 1.00 0.00 N flip ATOM 0 H GLN A 50 -3.982 -9.388 -1.661 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.640 -11.765 -2.269 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.324 -11.467 -0.320 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.173 -12.950 -0.710 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.401 -12.323 -3.193 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -2.168 -11.421 -2.333 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.401 -14.197 -3.854 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.418 -15.220 -2.801 1.00 0.00 H new ATOM 777 N CYS A 51 -5.359 -10.266 0.674 1.00 0.00 N ATOM 778 CA CYS A 51 -6.091 -9.930 1.889 1.00 0.00 C ATOM 779 C CYS A 51 -6.712 -8.540 1.782 1.00 0.00 C ATOM 780 O CYS A 51 -7.588 -8.179 2.566 1.00 0.00 O ATOM 781 CB CYS A 51 -5.162 -9.994 3.103 1.00 0.00 C ATOM 782 SG CYS A 51 -3.658 -8.980 2.943 1.00 0.00 S ATOM 0 H CYS A 51 -4.379 -9.982 0.680 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.892 -10.658 2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.713 -9.670 3.986 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.872 -11.031 3.271 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.033 -9.300 1.849 1.00 0.00 H new ATOM 787 N ASN A 52 -6.249 -7.765 0.805 1.00 0.00 N ATOM 788 CA ASN A 52 -6.759 -6.414 0.596 1.00 0.00 C ATOM 789 C ASN A 52 -6.277 -5.474 1.697 1.00 0.00 C ATOM 790 O ASN A 52 -7.074 -4.777 2.324 1.00 0.00 O ATOM 791 CB ASN A 52 -8.288 -6.425 0.551 1.00 0.00 C ATOM 792 CG ASN A 52 -8.839 -7.693 -0.072 1.00 0.00 C ATOM 793 OD1 ASN A 52 -8.175 -8.340 -0.881 1.00 0.00 O ATOM 794 ND2 ASN A 52 -10.061 -8.053 0.305 1.00 0.00 N ATOM 0 H ASN A 52 -5.523 -8.049 0.147 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.377 -6.052 -0.359 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.679 -6.321 1.563 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.638 -5.563 -0.016 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -10.485 -8.897 -0.080 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -10.575 -7.485 0.979 1.00 0.00 H new ATOM 801 N ALA A 53 -4.967 -5.462 1.927 1.00 0.00 N ATOM 802 CA ALA A 53 -4.380 -4.606 2.950 1.00 0.00 C ATOM 803 C ALA A 53 -3.632 -3.434 2.322 1.00 0.00 C ATOM 804 O ALA A 53 -2.484 -3.572 1.902 1.00 0.00 O ATOM 805 CB ALA A 53 -3.447 -5.414 3.840 1.00 0.00 C ATOM 0 H ALA A 53 -4.294 -6.035 1.419 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.188 -4.202 3.560 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.015 -4.763 4.600 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.008 -6.214 4.323 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.649 -5.845 3.235 1.00 0.00 H new ATOM 811 N ALA A 54 -4.292 -2.283 2.260 1.00 0.00 N ATOM 812 CA ALA A 54 -3.689 -1.087 1.684 1.00 0.00 C ATOM 813 C ALA A 54 -2.844 -0.346 2.717 1.00 0.00 C ATOM 814 O ALA A 54 -3.326 -0.008 3.799 1.00 0.00 O ATOM 815 CB ALA A 54 -4.766 -0.170 1.126 1.00 0.00 C ATOM 0 H ALA A 54 -5.244 -2.153 2.601 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.033 -1.397 0.870 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.302 0.719 0.699 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.325 -0.695 0.351 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.444 0.124 1.927 1.00 0.00 H new ATOM 821 N ILE A 55 -1.585 -0.099 2.376 1.00 0.00 N ATOM 822 CA ILE A 55 -0.674 0.601 3.273 1.00 0.00 C ATOM 823 C ILE A 55 0.179 1.612 2.513 1.00 0.00 C ATOM 824 O ILE A 55 0.097 1.713 1.289 1.00 0.00 O ATOM 825 CB ILE A 55 0.251 -0.380 4.016 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.307 -0.941 3.061 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.561 -1.507 4.637 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.443 -1.650 3.764 1.00 0.00 C ATOM 0 H ILE A 55 -1.172 -0.373 1.485 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.292 1.126 4.002 1.00 0.00 H new ATOM 0 HB ILE A 55 0.760 0.158 4.816 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.828 -1.635 2.371 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.713 -0.126 2.463 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.107 -2.192 5.159 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.279 -1.091 5.344 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.094 -2.046 3.854 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.153 -2.021 3.025 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.947 -0.954 4.434 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.048 -2.487 4.340 1.00 0.00 H new ATOM 840 N HIS A 56 1.001 2.355 3.247 1.00 0.00 N ATOM 841 CA HIS A 56 1.873 3.355 2.642 1.00 0.00 C ATOM 842 C HIS A 56 3.163 2.718 2.137 1.00 0.00 C ATOM 843 O HIS A 56 3.576 1.662 2.618 1.00 0.00 O ATOM 844 CB HIS A 56 2.195 4.459 3.649 1.00 0.00 C ATOM 845 CG HIS A 56 1.000 5.263 4.061 1.00 0.00 C ATOM 846 ND1 HIS A 56 0.117 4.852 5.037 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.546 6.460 3.624 1.00 0.00 C ATOM 848 CE1 HIS A 56 -0.831 5.761 5.181 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.593 6.748 4.336 1.00 0.00 N ATOM 0 H HIS A 56 1.081 2.283 4.261 1.00 0.00 H new ATOM 0 HA HIS A 56 1.348 3.791 1.792 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.644 4.011 4.535 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.940 5.127 3.217 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.995 7.075 2.858 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.659 5.706 5.872 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.162 7.588 4.229 1.00 0.00 H new ATOM 857 N LYS A 57 3.796 3.364 1.164 1.00 0.00 N ATOM 858 CA LYS A 57 5.041 2.862 0.594 1.00 0.00 C ATOM 859 C LYS A 57 6.108 2.704 1.672 1.00 0.00 C ATOM 860 O LYS A 57 7.034 1.904 1.531 1.00 0.00 O ATOM 861 CB LYS A 57 5.542 3.807 -0.500 1.00 0.00 C ATOM 862 CG LYS A 57 6.475 3.141 -1.498 1.00 0.00 C ATOM 863 CD LYS A 57 7.402 4.151 -2.154 1.00 0.00 C ATOM 864 CE LYS A 57 8.237 3.510 -3.252 1.00 0.00 C ATOM 865 NZ LYS A 57 9.331 2.667 -2.696 1.00 0.00 N ATOM 0 H LYS A 57 3.467 4.238 0.753 1.00 0.00 H new ATOM 0 HA LYS A 57 4.843 1.883 0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.685 4.218 -1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.060 4.646 -0.035 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.066 2.378 -0.992 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.888 2.633 -2.264 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.814 4.968 -2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.060 4.585 -1.401 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.595 2.899 -3.887 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.664 4.288 -3.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.877 2.248 -3.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.959 3.254 -2.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.923 1.909 -2.113 1.00 0.00 H new ATOM 879 N LYS A 58 5.974 3.469 2.749 1.00 0.00 N ATOM 880 CA LYS A 58 6.924 3.412 3.853 1.00 0.00 C ATOM 881 C LYS A 58 6.438 2.459 4.941 1.00 0.00 C ATOM 882 O LYS A 58 7.240 1.819 5.623 1.00 0.00 O ATOM 883 CB LYS A 58 7.138 4.808 4.442 1.00 0.00 C ATOM 884 CG LYS A 58 5.895 5.393 5.090 1.00 0.00 C ATOM 885 CD LYS A 58 6.114 6.833 5.520 1.00 0.00 C ATOM 886 CE LYS A 58 4.794 7.561 5.724 1.00 0.00 C ATOM 887 NZ LYS A 58 4.176 7.231 7.039 1.00 0.00 N ATOM 0 H LYS A 58 5.215 4.137 2.881 1.00 0.00 H new ATOM 0 HA LYS A 58 7.872 3.039 3.464 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.936 4.762 5.183 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.475 5.479 3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.062 5.345 4.389 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.618 4.792 5.956 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.689 6.854 6.446 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.705 7.353 4.766 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.959 8.637 5.660 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.105 7.296 4.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.279 7.747 7.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.995 6.208 7.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.822 7.508 7.805 1.00 0.00 H new ATOM 901 N CYS A 59 5.122 2.369 5.097 1.00 0.00 N ATOM 902 CA CYS A 59 4.529 1.493 6.101 1.00 0.00 C ATOM 903 C CYS A 59 4.870 0.032 5.818 1.00 0.00 C ATOM 904 O CYS A 59 4.752 -0.824 6.694 1.00 0.00 O ATOM 905 CB CYS A 59 3.011 1.676 6.135 1.00 0.00 C ATOM 906 SG CYS A 59 2.455 3.083 7.149 1.00 0.00 S ATOM 0 H CYS A 59 4.445 2.892 4.541 1.00 0.00 H new ATOM 0 HA CYS A 59 4.943 1.763 7.073 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.649 1.811 5.116 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.554 0.763 6.517 1.00 0.00 H new ATOM 0 HG CYS A 59 1.618 3.806 6.466 1.00 0.00 H new ATOM 911 N ILE A 60 5.293 -0.243 4.588 1.00 0.00 N ATOM 912 CA ILE A 60 5.651 -1.599 4.191 1.00 0.00 C ATOM 913 C ILE A 60 6.741 -2.168 5.094 1.00 0.00 C ATOM 914 O ILE A 60 6.674 -3.323 5.512 1.00 0.00 O ATOM 915 CB ILE A 60 6.136 -1.648 2.730 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.822 -3.011 2.110 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.628 -1.357 2.656 1.00 0.00 C ATOM 918 CD1 ILE A 60 6.164 -3.100 0.639 1.00 0.00 C ATOM 0 H ILE A 60 5.396 0.454 3.851 1.00 0.00 H new ATOM 0 HA ILE A 60 4.749 -2.204 4.288 1.00 0.00 H new ATOM 0 HB ILE A 60 5.608 -0.882 2.162 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.372 -3.782 2.650 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.761 -3.225 2.242 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.955 -1.395 1.617 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.826 -0.365 3.062 1.00 0.00 H new ATOM 0 HG23 ILE A 60 8.173 -2.102 3.236 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.915 -4.094 0.267 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.594 -2.352 0.087 1.00 0.00 H new ATOM 0 HD13 ILE A 60 7.230 -2.918 0.502 1.00 0.00 H new ATOM 930 N ASP A 61 7.741 -1.346 5.393 1.00 0.00 N ATOM 931 CA ASP A 61 8.845 -1.765 6.251 1.00 0.00 C ATOM 932 C ASP A 61 8.439 -1.720 7.720 1.00 0.00 C ATOM 933 O ASP A 61 9.239 -2.018 8.607 1.00 0.00 O ATOM 934 CB ASP A 61 10.066 -0.875 6.018 1.00 0.00 C ATOM 935 CG ASP A 61 10.325 -0.621 4.546 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.597 -1.595 3.814 1.00 0.00 O ATOM 937 OD2 ASP A 61 10.257 0.553 4.126 1.00 0.00 O ATOM 0 H ASP A 61 7.811 -0.386 5.055 1.00 0.00 H new ATOM 0 HA ASP A 61 9.101 -2.793 5.996 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.920 0.077 6.528 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.944 -1.344 6.463 1.00 0.00 H new ATOM 942 N LYS A 62 7.189 -1.344 7.971 1.00 0.00 N ATOM 943 CA LYS A 62 6.675 -1.258 9.334 1.00 0.00 C ATOM 944 C LYS A 62 5.853 -2.495 9.683 1.00 0.00 C ATOM 945 O LYS A 62 5.935 -3.011 10.798 1.00 0.00 O ATOM 946 CB LYS A 62 5.819 -0.001 9.500 1.00 0.00 C ATOM 947 CG LYS A 62 6.581 1.291 9.253 1.00 0.00 C ATOM 948 CD LYS A 62 7.497 1.629 10.417 1.00 0.00 C ATOM 949 CE LYS A 62 8.175 2.975 10.219 1.00 0.00 C ATOM 950 NZ LYS A 62 9.313 2.887 9.261 1.00 0.00 N ATOM 0 H LYS A 62 6.513 -1.094 7.249 1.00 0.00 H new ATOM 0 HA LYS A 62 7.525 -1.203 10.014 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.975 -0.053 8.812 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.407 0.017 10.509 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.170 1.198 8.340 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.875 2.106 9.096 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.921 1.643 11.342 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.253 0.852 10.524 1.00 0.00 H new ATOM 0 HE2 LYS A 62 7.447 3.698 9.852 1.00 0.00 H new ATOM 0 HE3 LYS A 62 8.536 3.345 11.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 9.749 3.825 9.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 10.020 2.216 9.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 8.965 2.559 8.338 1.00 0.00 H new ATOM 964 N ILE A 63 5.064 -2.966 8.723 1.00 0.00 N ATOM 965 CA ILE A 63 4.229 -4.144 8.929 1.00 0.00 C ATOM 966 C ILE A 63 4.924 -5.156 9.836 1.00 0.00 C ATOM 967 O ILE A 63 6.151 -5.240 9.863 1.00 0.00 O ATOM 968 CB ILE A 63 3.876 -4.824 7.595 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.004 -3.900 6.742 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.168 -6.147 7.845 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.860 -4.360 5.308 1.00 0.00 C ATOM 0 H ILE A 63 4.985 -2.550 7.795 1.00 0.00 H new ATOM 0 HA ILE A 63 3.310 -3.802 9.406 1.00 0.00 H new ATOM 0 HB ILE A 63 4.799 -5.026 7.052 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.014 -3.829 7.193 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.432 -2.898 6.752 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.925 -6.616 6.891 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.820 -6.806 8.417 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.250 -5.968 8.406 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.229 -3.658 4.762 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.843 -4.404 4.840 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.403 -5.350 5.287 1.00 0.00 H new