USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 352 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 29 LYS NZ :NH3+ 141:sc= 0.395 (180deg=-0.211) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0.91 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -110:sc= -0.25 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 55 HIS : no HE2:sc= 0.166 K(o=0.17,f=-1.2) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.349 -9.848 5.348 1.00 10.00 N ATOM 141 CA MET A 9 5.254 -9.718 6.811 1.00 10.00 C ATOM 142 C MET A 9 4.133 -8.718 7.173 1.00 10.00 C ATOM 143 O MET A 9 4.041 -7.643 6.563 1.00 50.00 O ATOM 144 CB MET A 9 6.630 -9.264 7.405 1.00 50.00 C ATOM 145 CG MET A 9 7.187 -7.941 6.836 1.00 50.00 C ATOM 146 SD MET A 9 8.758 -7.455 7.585 1.00 50.00 S ATOM 147 CE MET A 9 9.127 -5.936 6.701 1.00 75.00 C ATOM 0 HA MET A 9 5.006 -10.686 7.245 1.00 10.00 H new ATOM 0 HB2 MET A 9 6.525 -9.161 8.485 1.00 50.00 H new ATOM 0 HB3 MET A 9 7.361 -10.053 7.230 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.321 -8.043 5.759 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.456 -7.148 6.993 1.00 50.00 H new ATOM 0 HE1 MET A 9 10.070 -5.525 7.061 1.00 75.00 H new ATOM 0 HE2 MET A 9 9.206 -6.146 5.634 1.00 75.00 H new ATOM 0 HE3 MET A 9 8.329 -5.213 6.870 1.00 75.00 H new ATOM 157 N VAL A 10 3.270 -9.096 8.139 1.00 10.00 N ATOM 158 CA VAL A 10 2.137 -8.260 8.562 1.00 10.00 C ATOM 159 C VAL A 10 2.649 -6.941 9.163 1.00 10.00 C ATOM 160 O VAL A 10 3.571 -6.943 9.987 1.00 50.00 O ATOM 161 CB VAL A 10 1.169 -9.012 9.561 1.00 50.00 C ATOM 162 CG1 VAL A 10 0.565 -10.262 8.894 1.00 50.00 C ATOM 163 CG2 VAL A 10 1.858 -9.379 10.902 1.00 50.00 C ATOM 0 H VAL A 10 3.341 -9.981 8.641 1.00 10.00 H new ATOM 0 HA VAL A 10 1.544 -8.035 7.675 1.00 10.00 H new ATOM 0 HB VAL A 10 0.364 -8.318 9.804 1.00 50.00 H new ATOM 0 HG11 VAL A 10 -0.098 -10.765 9.598 1.00 50.00 H new ATOM 0 HG12 VAL A 10 -0.001 -9.966 8.011 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.366 -10.941 8.601 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.146 -9.893 11.548 1.00 50.00 H new ATOM 0 HG22 VAL A 10 2.709 -10.032 10.707 1.00 50.00 H new ATOM 0 HG23 VAL A 10 2.204 -8.470 11.394 1.00 50.00 H new ATOM 173 N GLY A 11 2.074 -5.819 8.700 1.00 10.00 N ATOM 174 CA GLY A 11 2.528 -4.494 9.115 1.00 10.00 C ATOM 175 C GLY A 11 3.584 -3.894 8.181 1.00 10.00 C ATOM 176 O GLY A 11 4.236 -2.911 8.556 1.00 50.00 O ATOM 0 H GLY A 11 1.296 -5.809 8.040 1.00 10.00 H new ATOM 0 HA2 GLY A 11 1.671 -3.822 9.162 1.00 10.00 H new ATOM 0 HA3 GLY A 11 2.939 -4.558 10.123 1.00 10.00 H new ATOM 180 N ASP A 12 3.785 -4.517 6.993 1.00 10.00 N ATOM 181 CA ASP A 12 4.802 -4.090 5.995 1.00 10.00 C ATOM 182 C ASP A 12 4.677 -2.574 5.674 1.00 10.00 C ATOM 183 O ASP A 12 3.698 -2.141 5.059 1.00 50.00 O ATOM 184 CB ASP A 12 4.642 -4.930 4.691 1.00 50.00 C ATOM 185 CG ASP A 12 5.754 -4.756 3.634 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.757 -4.050 3.880 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.602 -5.304 2.514 1.00 50.00 O ATOM 0 H ASP A 12 3.246 -5.331 6.698 1.00 10.00 H new ATOM 0 HA ASP A 12 5.791 -4.261 6.419 1.00 10.00 H new ATOM 0 HB2 ASP A 12 4.590 -5.984 4.965 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.688 -4.673 4.231 1.00 50.00 H new ATOM 192 N THR A 13 5.703 -1.798 6.063 1.00 10.00 N ATOM 193 CA THR A 13 5.687 -0.331 5.972 1.00 10.00 C ATOM 194 C THR A 13 5.831 0.119 4.511 1.00 10.00 C ATOM 195 O THR A 13 6.853 -0.138 3.866 1.00 50.00 O ATOM 196 CB THR A 13 6.820 0.278 6.845 1.00 50.00 C ATOM 197 OG1 THR A 13 6.606 -0.115 8.208 1.00 50.00 O ATOM 198 CG2 THR A 13 6.884 1.819 6.757 1.00 50.00 C ATOM 0 H THR A 13 6.569 -2.173 6.450 1.00 10.00 H new ATOM 0 HA THR A 13 4.730 0.029 6.349 1.00 10.00 H new ATOM 0 HB THR A 13 7.771 -0.099 6.468 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.314 0.260 8.772 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.694 2.186 7.387 1.00 50.00 H new ATOM 0 HG22 THR A 13 7.064 2.117 5.724 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.939 2.242 7.097 1.00 50.00 H new ATOM 206 N VAL A 14 4.775 0.770 4.001 1.00 10.00 N ATOM 207 CA VAL A 14 4.666 1.226 2.606 1.00 10.00 C ATOM 208 C VAL A 14 3.999 2.624 2.547 1.00 10.00 C ATOM 209 O VAL A 14 3.468 3.122 3.549 1.00 50.00 O ATOM 210 CB VAL A 14 3.822 0.218 1.725 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.494 -1.173 1.621 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.366 0.106 2.235 1.00 50.00 C ATOM 0 H VAL A 14 3.953 1.000 4.560 1.00 10.00 H new ATOM 0 HA VAL A 14 5.678 1.277 2.204 1.00 10.00 H new ATOM 0 HB VAL A 14 3.790 0.629 0.716 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.878 -1.830 1.007 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.479 -1.068 1.165 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.599 -1.602 2.618 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.814 -0.594 1.608 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.368 -0.252 3.264 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.889 1.085 2.192 1.00 50.00 H new ATOM 222 N TRP A 15 4.054 3.249 1.363 1.00 10.00 N ATOM 223 CA TRP A 15 3.296 4.466 1.040 1.00 10.00 C ATOM 224 C TRP A 15 2.254 4.114 -0.017 1.00 10.00 C ATOM 225 O TRP A 15 2.592 3.484 -1.023 1.00 50.00 O ATOM 226 CB TRP A 15 4.231 5.582 0.499 1.00 50.00 C ATOM 227 CG TRP A 15 5.199 6.150 1.514 1.00 50.00 C ATOM 228 CD1 TRP A 15 5.096 6.101 2.877 1.00 50.00 C ATOM 229 CD2 TRP A 15 6.400 6.892 1.236 1.00 50.00 C ATOM 230 NE1 TRP A 15 6.157 6.743 3.455 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.970 7.242 2.474 1.00 50.00 C ATOM 232 CE3 TRP A 15 7.047 7.289 0.064 1.00 50.00 C ATOM 233 CZ2 TRP A 15 8.153 7.971 2.572 1.00 50.00 C ATOM 234 CZ3 TRP A 15 8.219 8.015 0.164 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.762 8.350 1.410 1.00 50.00 C ATOM 0 H TRP A 15 4.634 2.919 0.592 1.00 10.00 H new ATOM 0 HA TRP A 15 2.817 4.841 1.945 1.00 10.00 H new ATOM 0 HB2 TRP A 15 4.800 5.183 -0.341 1.00 50.00 H new ATOM 0 HB3 TRP A 15 3.616 6.394 0.111 1.00 50.00 H new ATOM 0 HD1 TRP A 15 4.293 5.624 3.419 1.00 50.00 H new ATOM 0 HE1 TRP A 15 6.317 6.835 4.458 1.00 50.00 H new ATOM 0 HE3 TRP A 15 6.639 7.034 -0.903 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 8.574 8.227 3.533 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.725 8.330 -0.736 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.679 8.919 1.453 1.00 50.00 H new ATOM 246 N VAL A 16 0.992 4.513 0.206 1.00 10.00 N ATOM 247 CA VAL A 16 -0.098 4.269 -0.753 1.00 10.00 C ATOM 248 C VAL A 16 -0.535 5.608 -1.376 1.00 10.00 C ATOM 249 O VAL A 16 -0.988 6.529 -0.674 1.00 50.00 O ATOM 250 CB VAL A 16 -1.324 3.497 -0.117 1.00 50.00 C ATOM 251 CG1 VAL A 16 -2.508 3.399 -1.107 1.00 50.00 C ATOM 252 CG2 VAL A 16 -0.898 2.083 0.349 1.00 50.00 C ATOM 0 H VAL A 16 0.700 5.009 1.048 1.00 10.00 H new ATOM 0 HA VAL A 16 0.285 3.611 -1.533 1.00 10.00 H new ATOM 0 HB VAL A 16 -1.656 4.068 0.750 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -3.332 2.863 -0.637 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -2.837 4.401 -1.381 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.191 2.864 -2.002 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -1.756 1.569 0.783 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -0.528 1.515 -0.504 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -0.110 2.169 1.097 1.00 50.00 H new ATOM 262 N ARG A 17 -0.311 5.702 -2.690 1.00 10.00 N ATOM 263 CA ARG A 17 -0.686 6.830 -3.531 1.00 10.00 C ATOM 264 C ARG A 17 -2.102 6.636 -4.087 1.00 10.00 C ATOM 265 O ARG A 17 -2.377 5.630 -4.740 1.00 50.00 O ATOM 266 CB ARG A 17 0.351 6.938 -4.679 1.00 50.00 C ATOM 267 CG ARG A 17 0.110 8.100 -5.660 1.00 50.00 C ATOM 268 CD ARG A 17 1.231 8.246 -6.700 1.00 50.00 C ATOM 269 NE ARG A 17 2.516 8.607 -6.078 1.00 50.00 N ATOM 270 CZ ARG A 17 3.700 8.023 -6.317 1.00 50.00 C ATOM 271 NH1 ARG A 17 3.816 7.005 -7.172 1.00 75.00 N ATOM 272 NH2 ARG A 17 4.770 8.479 -5.700 1.00 75.00 N ATOM 0 H ARG A 17 0.156 4.961 -3.213 1.00 10.00 H new ATOM 0 HA ARG A 17 -0.689 7.752 -2.949 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.344 7.049 -4.243 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.351 6.003 -5.239 1.00 50.00 H new ATOM 0 HG2 ARG A 17 -0.838 7.944 -6.175 1.00 50.00 H new ATOM 0 HG3 ARG A 17 0.019 9.030 -5.099 1.00 50.00 H new ATOM 0 HD2 ARG A 17 1.343 7.310 -7.246 1.00 50.00 H new ATOM 0 HD3 ARG A 17 0.953 9.008 -7.428 1.00 50.00 H new ATOM 0 HE ARG A 17 2.505 9.372 -5.403 1.00 50.00 H new ATOM 0 HH11 ARG A 17 2.993 6.654 -7.661 1.00 75.00 H new ATOM 0 HH12 ARG A 17 4.728 6.578 -7.336 1.00 75.00 H new ATOM 0 HH21 ARG A 17 4.690 9.263 -5.053 1.00 75.00 H new ATOM 0 HH22 ARG A 17 5.679 8.048 -5.869 1.00 75.00 H new ATOM 286 N ARG A 18 -2.988 7.598 -3.820 1.00 10.00 N ATOM 287 CA ARG A 18 -4.356 7.628 -4.363 1.00 10.00 C ATOM 288 C ARG A 18 -4.510 8.927 -5.178 1.00 10.00 C ATOM 289 O ARG A 18 -3.873 9.942 -4.840 1.00 50.00 O ATOM 290 CB ARG A 18 -5.378 7.534 -3.201 1.00 50.00 C ATOM 291 CG ARG A 18 -6.844 7.303 -3.638 1.00 50.00 C ATOM 292 CD ARG A 18 -7.767 6.986 -2.443 1.00 50.00 C ATOM 293 NE ARG A 18 -7.284 5.823 -1.670 1.00 75.00 N ATOM 294 CZ ARG A 18 -7.581 5.546 -0.383 1.00 75.00 C ATOM 295 NH1 ARG A 18 -8.382 6.340 0.330 1.00 75.00 N ATOM 296 NH2 ARG A 18 -7.049 4.466 0.179 1.00 75.00 N ATOM 0 H ARG A 18 -2.777 8.390 -3.213 1.00 10.00 H new ATOM 0 HA ARG A 18 -4.546 6.779 -5.020 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -5.079 6.721 -2.539 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -5.329 8.454 -2.618 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -7.212 8.191 -4.153 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.883 6.481 -4.353 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -7.828 7.857 -1.790 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -8.776 6.788 -2.805 1.00 50.00 H new ATOM 0 HE ARG A 18 -6.669 5.169 -2.154 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.783 7.175 -0.096 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -8.593 6.112 1.301 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -6.428 3.863 -0.361 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -7.261 4.240 1.151 1.00 75.00 H new ATOM 443 N ARG A 27 -1.780 11.876 -5.170 1.00 10.00 N ATOM 444 CA ARG A 27 -1.095 12.225 -3.909 1.00 10.00 C ATOM 445 C ARG A 27 -0.883 10.953 -3.072 1.00 10.00 C ATOM 446 O ARG A 27 -1.816 10.162 -2.913 1.00 50.00 O ATOM 447 CB ARG A 27 -1.940 13.265 -3.120 1.00 50.00 C ATOM 448 CG ARG A 27 -1.332 13.686 -1.757 1.00 50.00 C ATOM 449 CD ARG A 27 -2.151 14.776 -1.040 1.00 50.00 C ATOM 450 NE ARG A 27 -2.249 16.030 -1.823 1.00 50.00 N ATOM 451 CZ ARG A 27 -1.364 17.050 -1.799 1.00 75.00 C ATOM 452 NH1 ARG A 27 -0.278 17.009 -1.030 1.00 75.00 N ATOM 453 NH2 ARG A 27 -1.583 18.120 -2.551 1.00 75.00 N ATOM 0 HA ARG A 27 -0.123 12.666 -4.130 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -2.067 14.154 -3.737 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.934 12.852 -2.948 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -1.261 12.810 -1.112 1.00 50.00 H new ATOM 0 HG3 ARG A 27 -0.316 14.049 -1.916 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -3.154 14.398 -0.841 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -1.694 14.991 -0.074 1.00 50.00 H new ATOM 0 HE ARG A 27 -3.058 16.132 -2.436 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -0.100 16.195 -0.442 1.00 75.00 H new ATOM 0 HH12 ARG A 27 0.376 17.792 -1.029 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -2.414 18.168 -3.141 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -0.921 18.896 -2.540 1.00 75.00 H new ATOM 467 N TRP A 28 0.338 10.754 -2.542 1.00 10.00 N ATOM 468 CA TRP A 28 0.654 9.600 -1.665 1.00 10.00 C ATOM 469 C TRP A 28 0.555 9.999 -0.186 1.00 10.00 C ATOM 470 O TRP A 28 0.662 11.184 0.151 1.00 50.00 O ATOM 471 CB TRP A 28 2.064 8.993 -1.984 1.00 50.00 C ATOM 472 CG TRP A 28 3.234 9.934 -1.780 1.00 50.00 C ATOM 473 CD1 TRP A 28 3.821 10.729 -2.725 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.970 10.162 -0.562 1.00 50.00 C ATOM 475 NE1 TRP A 28 4.841 11.447 -2.167 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.955 11.114 -0.844 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.878 9.660 0.741 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.846 11.577 0.122 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.760 10.114 1.702 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.734 11.066 1.387 1.00 50.00 C ATOM 0 H TRP A 28 1.128 11.378 -2.704 1.00 10.00 H new ATOM 0 HA TRP A 28 -0.086 8.825 -1.866 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.213 8.113 -1.358 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.069 8.652 -3.019 1.00 50.00 H new ATOM 0 HD1 TRP A 28 3.522 10.782 -3.761 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.425 12.124 -2.658 1.00 50.00 H new ATOM 0 HE3 TRP A 28 3.126 8.926 0.992 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.599 12.313 -0.119 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 4.696 9.729 2.709 1.00 50.00 H new ATOM 0 HH2 TRP A 28 6.411 11.405 2.157 1.00 50.00 H new ATOM 491 N LYS A 29 0.332 8.993 0.679 1.00 10.00 N ATOM 492 CA LYS A 29 0.465 9.122 2.151 1.00 10.00 C ATOM 493 C LYS A 29 1.158 7.876 2.712 1.00 10.00 C ATOM 494 O LYS A 29 1.355 6.882 1.994 1.00 50.00 O ATOM 495 CB LYS A 29 -0.906 9.306 2.866 1.00 50.00 C ATOM 496 CG LYS A 29 -1.708 10.570 2.481 1.00 50.00 C ATOM 497 CD LYS A 29 -3.022 10.725 3.296 1.00 50.00 C ATOM 498 CE LYS A 29 -3.876 9.438 3.324 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.096 8.872 1.965 1.00 75.00 N ATOM 0 H LYS A 29 0.052 8.059 0.379 1.00 10.00 H new ATOM 0 HA LYS A 29 1.057 10.017 2.342 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -1.522 8.432 2.657 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -0.732 9.324 3.942 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -1.085 11.451 2.636 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -1.948 10.532 1.418 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -2.776 11.012 4.318 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -3.613 11.536 2.870 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -3.384 8.693 3.950 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -4.840 9.655 3.784 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -4.044 7.834 2.009 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -5.034 9.158 1.618 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -3.364 9.228 1.318 1.00 75.00 H new ATOM 513 N GLY A 30 1.490 7.938 4.008 1.00 10.00 N ATOM 514 CA GLY A 30 2.074 6.820 4.725 1.00 10.00 C ATOM 515 C GLY A 30 2.320 7.166 6.203 1.00 10.00 C ATOM 516 O GLY A 30 1.968 8.268 6.639 1.00 50.00 O ATOM 0 H GLY A 30 1.357 8.771 4.581 1.00 10.00 H new ATOM 0 HA2 GLY A 30 1.412 5.957 4.658 1.00 10.00 H new ATOM 0 HA3 GLY A 30 3.016 6.537 4.255 1.00 10.00 H new ATOM 520 N PRO A 31 2.941 6.252 7.010 1.00 10.00 N ATOM 521 CA PRO A 31 3.361 4.904 6.572 1.00 10.00 C ATOM 522 C PRO A 31 2.236 3.844 6.748 1.00 10.00 C ATOM 523 O PRO A 31 1.890 3.441 7.872 1.00 50.00 O ATOM 524 CB PRO A 31 4.578 4.636 7.488 1.00 50.00 C ATOM 525 CG PRO A 31 4.257 5.339 8.780 1.00 50.00 C ATOM 526 CD PRO A 31 3.297 6.481 8.439 1.00 50.00 C ATOM 0 HA PRO A 31 3.595 4.843 5.509 1.00 10.00 H new ATOM 0 HB2 PRO A 31 4.725 3.568 7.646 1.00 50.00 H new ATOM 0 HB3 PRO A 31 5.497 5.022 7.046 1.00 50.00 H new ATOM 0 HG2 PRO A 31 3.801 4.650 9.491 1.00 50.00 H new ATOM 0 HG3 PRO A 31 5.164 5.723 9.246 1.00 50.00 H new ATOM 0 HD2 PRO A 31 2.413 6.461 9.077 1.00 50.00 H new ATOM 0 HD3 PRO A 31 3.770 7.453 8.580 1.00 50.00 H new ATOM 534 N TYR A 32 1.637 3.437 5.615 1.00 10.00 N ATOM 535 CA TYR A 32 0.662 2.324 5.559 1.00 10.00 C ATOM 536 C TYR A 32 1.345 0.991 5.936 1.00 10.00 C ATOM 537 O TYR A 32 2.573 0.879 5.909 1.00 50.00 O ATOM 538 CB TYR A 32 0.031 2.218 4.147 1.00 50.00 C ATOM 539 CG TYR A 32 -0.998 3.298 3.781 1.00 50.00 C ATOM 540 CD1 TYR A 32 -0.617 4.585 3.400 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.369 3.010 3.794 1.00 50.00 C ATOM 542 CE1 TYR A 32 -1.561 5.534 3.052 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.310 3.957 3.442 1.00 50.00 C ATOM 544 CZ TYR A 32 -2.900 5.217 3.071 1.00 50.00 C ATOM 545 OH TYR A 32 -3.836 6.164 2.723 1.00 50.00 O ATOM 0 H TYR A 32 1.813 3.869 4.708 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.131 2.530 6.278 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.834 2.246 3.410 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.449 1.243 4.059 1.00 50.00 H new ATOM 0 HD1 TYR A 32 0.431 4.844 3.376 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -2.698 2.024 4.086 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -1.246 6.526 2.765 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.361 3.710 3.458 1.00 50.00 H new ATOM 0 HH TYR A 32 -4.734 5.776 2.789 1.00 50.00 H new ATOM 555 N THR A 33 0.534 -0.014 6.287 1.00 10.00 N ATOM 556 CA THR A 33 1.030 -1.314 6.770 1.00 10.00 C ATOM 557 C THR A 33 0.287 -2.477 6.073 1.00 10.00 C ATOM 558 O THR A 33 -0.894 -2.688 6.332 1.00 50.00 O ATOM 559 CB THR A 33 0.858 -1.392 8.337 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.449 -0.933 8.722 1.00 50.00 O ATOM 561 CG2 THR A 33 1.932 -0.575 9.088 1.00 50.00 C ATOM 0 H THR A 33 -0.483 0.048 6.245 1.00 10.00 H new ATOM 0 HA THR A 33 2.088 -1.407 6.525 1.00 10.00 H new ATOM 0 HB THR A 33 0.980 -2.439 8.615 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.542 -0.989 9.696 1.00 50.00 H new ATOM 0 HG21 THR A 33 1.770 -0.661 10.162 1.00 50.00 H new ATOM 0 HG22 THR A 33 2.921 -0.959 8.839 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.864 0.472 8.794 1.00 50.00 H new ATOM 569 N VAL A 34 0.998 -3.237 5.206 1.00 10.00 N ATOM 570 CA VAL A 34 0.413 -4.358 4.438 1.00 10.00 C ATOM 571 C VAL A 34 0.361 -5.616 5.322 1.00 10.00 C ATOM 572 O VAL A 34 1.362 -5.979 5.952 1.00 50.00 O ATOM 573 CB VAL A 34 1.223 -4.666 3.116 1.00 50.00 C ATOM 574 CG1 VAL A 34 0.498 -5.700 2.230 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.527 -3.380 2.322 1.00 50.00 C ATOM 0 H VAL A 34 1.990 -3.089 5.021 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.594 -4.064 4.141 1.00 10.00 H new ATOM 0 HB VAL A 34 2.174 -5.101 3.423 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.086 -5.885 1.331 1.00 50.00 H new ATOM 0 HG12 VAL A 34 0.377 -6.632 2.783 1.00 50.00 H new ATOM 0 HG13 VAL A 34 -0.482 -5.315 1.949 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.085 -3.632 1.420 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.592 -2.893 2.046 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.120 -2.704 2.938 1.00 50.00 H new ATOM 585 N LEU A 35 -0.820 -6.262 5.368 1.00 10.00 N ATOM 586 CA LEU A 35 -1.062 -7.460 6.203 1.00 10.00 C ATOM 587 C LEU A 35 -1.062 -8.735 5.341 1.00 10.00 C ATOM 588 O LEU A 35 -0.642 -9.807 5.796 1.00 50.00 O ATOM 589 CB LEU A 35 -2.414 -7.318 6.960 1.00 50.00 C ATOM 590 CG LEU A 35 -2.549 -6.072 7.890 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.943 -6.019 8.552 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.427 -6.027 8.952 1.00 50.00 C ATOM 0 H LEU A 35 -1.635 -5.970 4.828 1.00 10.00 H new ATOM 0 HA LEU A 35 -0.256 -7.542 6.932 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -3.218 -7.287 6.225 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.567 -8.214 7.562 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.440 -5.187 7.264 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -4.008 -5.141 9.194 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.710 -5.962 7.780 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -4.096 -6.917 9.150 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.556 -5.145 9.580 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.475 -6.923 9.571 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.458 -5.981 8.456 1.00 50.00 H new ATOM 604 N LEU A 36 -1.528 -8.596 4.088 1.00 10.00 N ATOM 605 CA LEU A 36 -1.745 -9.740 3.176 1.00 10.00 C ATOM 606 C LEU A 36 -1.366 -9.322 1.743 1.00 10.00 C ATOM 607 O LEU A 36 -1.591 -8.174 1.369 1.00 50.00 O ATOM 608 CB LEU A 36 -3.239 -10.175 3.265 1.00 50.00 C ATOM 609 CG LEU A 36 -3.663 -11.462 2.486 1.00 50.00 C ATOM 610 CD1 LEU A 36 -2.990 -12.725 3.068 1.00 50.00 C ATOM 611 CD2 LEU A 36 -5.207 -11.606 2.460 1.00 50.00 C ATOM 0 H LEU A 36 -1.765 -7.693 3.677 1.00 10.00 H new ATOM 0 HA LEU A 36 -1.120 -10.586 3.460 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -3.484 -10.322 4.317 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.852 -9.348 2.907 1.00 50.00 H new ATOM 0 HG LEU A 36 -3.317 -11.358 1.458 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -3.308 -13.600 2.502 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -1.907 -12.624 3.001 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -3.280 -12.843 4.112 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -5.479 -12.508 1.913 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -5.583 -11.673 3.481 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -5.645 -10.738 1.968 1.00 50.00 H new ATOM 623 N THR A 37 -0.769 -10.233 0.942 1.00 10.00 N ATOM 624 CA THR A 37 -0.410 -9.939 -0.466 1.00 10.00 C ATOM 625 C THR A 37 -0.768 -11.119 -1.384 1.00 10.00 C ATOM 626 O THR A 37 -0.471 -12.284 -1.082 1.00 50.00 O ATOM 627 CB THR A 37 1.111 -9.578 -0.663 1.00 50.00 C ATOM 628 OG1 THR A 37 1.949 -10.637 -0.208 1.00 50.00 O ATOM 629 CG2 THR A 37 1.512 -8.295 0.062 1.00 50.00 C ATOM 0 H THR A 37 -0.526 -11.176 1.245 1.00 10.00 H new ATOM 0 HA THR A 37 -0.995 -9.060 -0.737 1.00 10.00 H new ATOM 0 HB THR A 37 1.245 -9.424 -1.734 1.00 50.00 H new ATOM 0 HG1 THR A 37 2.888 -10.391 -0.342 1.00 50.00 H new ATOM 0 HG21 THR A 37 2.570 -8.096 -0.109 1.00 50.00 H new ATOM 0 HG22 THR A 37 0.920 -7.462 -0.318 1.00 50.00 H new ATOM 0 HG23 THR A 37 1.333 -8.410 1.131 1.00 50.00 H new ATOM 637 N THR A 38 -1.432 -10.774 -2.494 1.00 10.00 N ATOM 638 CA THR A 38 -1.753 -11.662 -3.623 1.00 10.00 C ATOM 639 C THR A 38 -1.033 -11.118 -4.908 1.00 10.00 C ATOM 640 O THR A 38 -0.554 -9.974 -4.889 1.00 50.00 O ATOM 641 CB THR A 38 -3.312 -11.698 -3.820 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.819 -10.361 -3.960 1.00 50.00 O ATOM 643 CG2 THR A 38 -4.037 -12.390 -2.649 1.00 50.00 C ATOM 0 H THR A 38 -1.777 -9.825 -2.638 1.00 10.00 H new ATOM 0 HA THR A 38 -1.408 -12.678 -3.429 1.00 10.00 H new ATOM 0 HB THR A 38 -3.505 -12.277 -4.723 1.00 50.00 H new ATOM 0 HG1 THR A 38 -4.345 -10.126 -3.167 1.00 50.00 H new ATOM 0 HG21 THR A 38 -5.111 -12.388 -2.834 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.686 -13.418 -2.560 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.828 -11.854 -1.723 1.00 50.00 H new ATOM 651 N PRO A 39 -0.910 -11.923 -6.031 1.00 10.00 N ATOM 652 CA PRO A 39 -0.275 -11.465 -7.309 1.00 10.00 C ATOM 653 C PRO A 39 -0.804 -10.084 -7.808 1.00 10.00 C ATOM 654 O PRO A 39 -1.980 -9.952 -8.161 1.00 50.00 O ATOM 655 CB PRO A 39 -0.606 -12.615 -8.318 1.00 50.00 C ATOM 656 CG PRO A 39 -1.613 -13.489 -7.615 1.00 50.00 C ATOM 657 CD PRO A 39 -1.313 -13.347 -6.144 1.00 50.00 C ATOM 0 HA PRO A 39 0.795 -11.294 -7.186 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -1.013 -12.217 -9.247 1.00 50.00 H new ATOM 0 HB3 PRO A 39 0.290 -13.179 -8.578 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -2.632 -13.173 -7.840 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -1.523 -14.527 -7.935 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -2.185 -13.571 -5.529 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -0.517 -14.020 -5.826 1.00 50.00 H new ATOM 665 N THR A 40 0.088 -9.066 -7.753 1.00 10.00 N ATOM 666 CA THR A 40 -0.136 -7.678 -8.251 1.00 10.00 C ATOM 667 C THR A 40 -1.260 -6.922 -7.467 1.00 10.00 C ATOM 668 O THR A 40 -1.696 -5.820 -7.858 1.00 50.00 O ATOM 669 CB THR A 40 -0.386 -7.647 -9.813 1.00 50.00 C ATOM 670 OG1 THR A 40 0.466 -8.608 -10.463 1.00 50.00 O ATOM 671 CG2 THR A 40 -0.097 -6.259 -10.437 1.00 50.00 C ATOM 0 H THR A 40 1.016 -9.188 -7.348 1.00 10.00 H new ATOM 0 HA THR A 40 0.788 -7.133 -8.057 1.00 10.00 H new ATOM 0 HB THR A 40 -1.440 -7.882 -9.962 1.00 50.00 H new ATOM 0 HG1 THR A 40 0.306 -8.586 -11.430 1.00 50.00 H new ATOM 0 HG21 THR A 40 -0.285 -6.296 -11.510 1.00 50.00 H new ATOM 0 HG22 THR A 40 -0.747 -5.512 -9.980 1.00 50.00 H new ATOM 0 HG23 THR A 40 0.945 -5.990 -10.260 1.00 50.00 H new ATOM 679 N ALA A 41 -1.689 -7.488 -6.322 1.00 10.00 N ATOM 680 CA ALA A 41 -2.708 -6.865 -5.455 1.00 10.00 C ATOM 681 C ALA A 41 -2.255 -6.999 -3.998 1.00 10.00 C ATOM 682 O ALA A 41 -2.086 -8.112 -3.496 1.00 50.00 O ATOM 683 CB ALA A 41 -4.074 -7.538 -5.684 1.00 50.00 C ATOM 0 H ALA A 41 -1.342 -8.382 -5.974 1.00 10.00 H new ATOM 0 HA ALA A 41 -2.819 -5.808 -5.695 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -4.821 -7.073 -5.041 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.368 -7.419 -6.727 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.001 -8.599 -5.447 1.00 50.00 H new ATOM 689 N LEU A 42 -2.068 -5.864 -3.313 1.00 10.00 N ATOM 690 CA LEU A 42 -1.534 -5.838 -1.948 1.00 10.00 C ATOM 691 C LEU A 42 -2.655 -5.389 -1.005 1.00 10.00 C ATOM 692 O LEU A 42 -3.193 -4.282 -1.164 1.00 50.00 O ATOM 693 CB LEU A 42 -0.306 -4.868 -1.878 1.00 50.00 C ATOM 694 CG LEU A 42 0.799 -5.052 -2.982 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.998 -4.109 -2.748 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.275 -6.516 -3.117 1.00 50.00 C ATOM 0 H LEU A 42 -2.282 -4.941 -3.689 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.189 -6.828 -1.648 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.676 -3.844 -1.934 1.00 50.00 H new ATOM 0 HB3 LEU A 42 0.165 -4.984 -0.902 1.00 50.00 H new ATOM 0 HG LEU A 42 0.327 -4.782 -3.927 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.741 -4.264 -3.530 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.657 -3.074 -2.772 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.444 -4.322 -1.776 1.00 50.00 H new ATOM 0 HD21 LEU A 42 2.037 -6.581 -3.894 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.694 -6.851 -2.168 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.430 -7.150 -3.384 1.00 50.00 H new ATOM 708 N LYS A 43 -3.024 -6.251 -0.044 1.00 10.00 N ATOM 709 CA LYS A 43 -4.024 -5.911 0.973 1.00 10.00 C ATOM 710 C LYS A 43 -3.332 -5.209 2.146 1.00 10.00 C ATOM 711 O LYS A 43 -2.625 -5.848 2.962 1.00 50.00 O ATOM 712 CB LYS A 43 -4.783 -7.166 1.475 1.00 50.00 C ATOM 713 CG LYS A 43 -5.810 -6.860 2.593 1.00 50.00 C ATOM 714 CD LYS A 43 -6.723 -8.060 2.925 1.00 50.00 C ATOM 715 CE LYS A 43 -7.864 -7.661 3.863 1.00 50.00 C ATOM 716 NZ LYS A 43 -8.773 -8.800 4.165 1.00 75.00 N ATOM 0 H LYS A 43 -2.641 -7.192 0.047 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.759 -5.245 0.521 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.300 -7.629 0.634 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -4.061 -7.894 1.845 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.277 -6.557 3.494 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.428 -6.015 2.289 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -7.136 -8.469 2.003 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -6.131 -8.850 3.387 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -7.448 -7.275 4.794 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -8.437 -6.852 3.410 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -9.529 -8.481 4.803 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -9.192 -9.153 3.281 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -8.234 -9.563 4.622 1.00 75.00 H new ATOM 730 N VAL A 44 -3.561 -3.898 2.215 1.00 10.00 N ATOM 731 CA VAL A 44 -3.072 -3.036 3.282 1.00 10.00 C ATOM 732 C VAL A 44 -4.139 -2.963 4.398 1.00 10.00 C ATOM 733 O VAL A 44 -5.332 -3.192 4.143 1.00 50.00 O ATOM 734 CB VAL A 44 -2.754 -1.592 2.730 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.113 -0.697 3.803 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.877 -1.647 1.453 1.00 50.00 C ATOM 0 H VAL A 44 -4.105 -3.397 1.512 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.148 -3.451 3.686 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.708 -1.142 2.456 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -1.910 0.288 3.382 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.794 -0.597 4.648 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.179 -1.146 4.141 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.680 -0.634 1.103 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.933 -2.143 1.681 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.401 -2.204 0.676 1.00 50.00 H new ATOM 746 N ASP A 45 -3.693 -2.666 5.627 1.00 10.00 N ATOM 747 CA ASP A 45 -4.571 -2.440 6.778 1.00 10.00 C ATOM 748 C ASP A 45 -5.508 -1.240 6.534 1.00 10.00 C ATOM 749 O ASP A 45 -5.047 -0.129 6.244 1.00 50.00 O ATOM 750 CB ASP A 45 -3.710 -2.223 8.048 1.00 50.00 C ATOM 751 CG ASP A 45 -4.517 -1.838 9.297 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.504 -2.541 9.618 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.159 -0.847 9.978 1.00 50.00 O ATOM 0 H ASP A 45 -2.702 -2.576 5.849 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.200 -3.319 6.921 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.153 -3.137 8.256 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -2.977 -1.442 7.847 1.00 50.00 H new ATOM 758 N GLY A 46 -6.820 -1.497 6.636 1.00 10.00 N ATOM 759 CA GLY A 46 -7.844 -0.463 6.503 1.00 10.00 C ATOM 760 C GLY A 46 -8.387 -0.321 5.090 1.00 10.00 C ATOM 761 O GLY A 46 -9.210 0.562 4.838 1.00 50.00 O ATOM 0 H GLY A 46 -7.196 -2.429 6.813 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -8.668 -0.691 7.179 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -7.427 0.493 6.820 1.00 10.00 H new ATOM 765 N ILE A 47 -7.918 -1.184 4.165 1.00 10.00 N ATOM 766 CA ILE A 47 -8.381 -1.204 2.763 1.00 10.00 C ATOM 767 C ILE A 47 -9.601 -2.138 2.614 1.00 10.00 C ATOM 768 O ILE A 47 -9.747 -3.101 3.386 1.00 50.00 O ATOM 769 CB ILE A 47 -7.192 -1.627 1.810 1.00 50.00 C ATOM 770 CG1 ILE A 47 -6.085 -0.516 1.806 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.644 -1.980 0.367 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.545 0.877 1.383 1.00 50.00 C ATOM 0 H ILE A 47 -7.207 -1.887 4.370 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.701 -0.204 2.472 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.777 -2.549 2.216 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.660 -0.449 2.807 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.282 -0.831 1.139 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.775 -2.260 -0.228 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.346 -2.813 0.399 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.129 -1.114 -0.084 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.700 1.565 1.417 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.940 0.837 0.368 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.323 1.225 2.062 1.00 50.00 H new ATOM 784 N ALA A 48 -10.477 -1.814 1.623 1.00 10.00 N ATOM 785 CA ALA A 48 -11.722 -2.555 1.326 1.00 10.00 C ATOM 786 C ALA A 48 -11.464 -4.062 1.122 1.00 10.00 C ATOM 787 O ALA A 48 -12.123 -4.898 1.752 1.00 50.00 O ATOM 788 CB ALA A 48 -12.404 -1.942 0.086 1.00 50.00 C ATOM 0 H ALA A 48 -10.330 -1.018 1.003 1.00 10.00 H new ATOM 0 HA ALA A 48 -12.385 -2.463 2.186 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.321 -2.489 -0.132 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.642 -0.896 0.281 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -11.731 -2.007 -0.769 1.00 50.00 H new ATOM 794 N ALA A 49 -10.507 -4.389 0.233 1.00 10.00 N ATOM 795 CA ALA A 49 -10.014 -5.772 0.065 1.00 10.00 C ATOM 796 C ALA A 49 -8.561 -5.791 -0.436 1.00 10.00 C ATOM 797 O ALA A 49 -7.704 -6.387 0.197 1.00 50.00 O ATOM 798 CB ALA A 49 -10.934 -6.563 -0.876 1.00 50.00 C ATOM 0 H ALA A 49 -10.057 -3.712 -0.383 1.00 10.00 H new ATOM 0 HA ALA A 49 -10.029 -6.255 1.042 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.554 -7.579 -0.987 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.940 -6.595 -0.459 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.961 -6.077 -1.851 1.00 50.00 H new ATOM 804 N TRP A 50 -8.294 -5.143 -1.589 1.00 10.00 N ATOM 805 CA TRP A 50 -6.925 -5.060 -2.180 1.00 10.00 C ATOM 806 C TRP A 50 -6.697 -3.700 -2.867 1.00 10.00 C ATOM 807 O TRP A 50 -7.656 -3.022 -3.256 1.00 50.00 O ATOM 808 CB TRP A 50 -6.670 -6.212 -3.205 1.00 50.00 C ATOM 809 CG TRP A 50 -6.569 -7.598 -2.596 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.478 -8.146 -1.979 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.591 -8.608 -2.558 1.00 50.00 C ATOM 812 NE1 TRP A 50 -5.766 -9.413 -1.546 1.00 50.00 N ATOM 813 CE2 TRP A 50 -7.051 -9.721 -1.892 1.00 50.00 C ATOM 814 CE3 TRP A 50 -8.912 -8.672 -3.018 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -7.786 -10.884 -1.675 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -9.638 -9.825 -2.808 1.00 50.00 C ATOM 817 CH2 TRP A 50 -9.074 -10.915 -2.142 1.00 50.00 C ATOM 0 H TRP A 50 -9.008 -4.664 -2.138 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.219 -5.165 -1.356 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.476 -6.211 -3.938 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.747 -6.000 -3.745 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.527 -7.651 -1.852 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -5.124 -10.028 -1.046 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.356 -7.831 -3.530 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -7.357 -11.730 -1.158 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -10.656 -9.886 -3.163 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -9.668 -11.805 -1.991 1.00 50.00 H new ATOM 828 N ILE A 51 -5.409 -3.316 -3.006 1.00 10.00 N ATOM 829 CA ILE A 51 -4.965 -2.172 -3.837 1.00 10.00 C ATOM 830 C ILE A 51 -4.045 -2.706 -4.942 1.00 10.00 C ATOM 831 O ILE A 51 -3.185 -3.542 -4.667 1.00 50.00 O ATOM 832 CB ILE A 51 -4.205 -1.078 -2.975 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.155 -0.454 -1.906 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.565 0.030 -3.856 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.409 0.212 -2.471 1.00 50.00 C ATOM 0 H ILE A 51 -4.639 -3.796 -2.540 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.841 -1.688 -4.268 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.390 -1.589 -2.462 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.459 -1.236 -1.210 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.596 0.285 -1.331 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -3.057 0.754 -3.218 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.845 -0.419 -4.540 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.343 0.534 -4.429 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -7.006 0.616 -1.653 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -6.120 1.020 -3.143 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.996 -0.524 -3.020 1.00 50.00 H new ATOM 847 N HIS A 52 -4.226 -2.228 -6.194 1.00 10.00 N ATOM 848 CA HIS A 52 -3.341 -2.596 -7.314 1.00 10.00 C ATOM 849 C HIS A 52 -1.923 -2.058 -7.015 1.00 10.00 C ATOM 850 O HIS A 52 -1.758 -0.860 -6.749 1.00 50.00 O ATOM 851 CB HIS A 52 -3.889 -2.033 -8.656 1.00 50.00 C ATOM 852 CG HIS A 52 -3.177 -2.566 -9.875 1.00 50.00 C ATOM 853 ND1 HIS A 52 -1.992 -2.043 -10.352 1.00 50.00 N ATOM 854 CD2 HIS A 52 -3.492 -3.580 -10.719 1.00 50.00 C ATOM 855 CE1 HIS A 52 -1.608 -2.730 -11.405 1.00 50.00 C ATOM 856 NE2 HIS A 52 -2.498 -3.659 -11.654 1.00 50.00 N ATOM 0 H HIS A 52 -4.977 -1.587 -6.450 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.301 -3.680 -7.416 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -4.950 -2.271 -8.733 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -3.806 -0.946 -8.644 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -4.368 -4.210 -10.663 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -0.706 -2.557 -11.973 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -2.456 -4.331 -12.420 1.00 50.00 H new ATOM 865 N ALA A 53 -0.925 -2.967 -7.108 1.00 10.00 N ATOM 866 CA ALA A 53 0.447 -2.795 -6.554 1.00 10.00 C ATOM 867 C ALA A 53 1.180 -1.518 -7.020 1.00 10.00 C ATOM 868 O ALA A 53 2.097 -1.057 -6.331 1.00 50.00 O ATOM 869 CB ALA A 53 1.301 -4.056 -6.851 1.00 50.00 C ATOM 0 H ALA A 53 -1.050 -3.862 -7.580 1.00 10.00 H new ATOM 0 HA ALA A 53 0.318 -2.669 -5.479 1.00 10.00 H new ATOM 0 HB1 ALA A 53 2.303 -3.922 -6.442 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.835 -4.927 -6.391 1.00 50.00 H new ATOM 0 HB3 ALA A 53 1.366 -4.206 -7.929 1.00 50.00 H new ATOM 875 N ALA A 54 0.777 -0.960 -8.176 1.00 10.00 N ATOM 876 CA ALA A 54 1.372 0.282 -8.731 1.00 10.00 C ATOM 877 C ALA A 54 1.215 1.478 -7.767 1.00 10.00 C ATOM 878 O ALA A 54 2.138 2.287 -7.608 1.00 50.00 O ATOM 879 CB ALA A 54 0.748 0.599 -10.095 1.00 50.00 C ATOM 0 H ALA A 54 0.033 -1.351 -8.754 1.00 10.00 H new ATOM 0 HA ALA A 54 2.441 0.112 -8.858 1.00 10.00 H new ATOM 0 HB1 ALA A 54 1.191 1.512 -10.494 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.936 -0.226 -10.782 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.327 0.737 -9.980 1.00 50.00 H new ATOM 885 N HIS A 55 0.046 1.546 -7.097 1.00 10.00 N ATOM 886 CA HIS A 55 -0.278 2.618 -6.125 1.00 10.00 C ATOM 887 C HIS A 55 0.408 2.410 -4.765 1.00 10.00 C ATOM 888 O HIS A 55 0.195 3.195 -3.852 1.00 50.00 O ATOM 889 CB HIS A 55 -1.819 2.715 -5.921 1.00 50.00 C ATOM 890 CG HIS A 55 -2.560 3.279 -7.102 1.00 50.00 C ATOM 891 ND1 HIS A 55 -2.589 4.627 -7.391 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.296 2.679 -8.061 1.00 50.00 C ATOM 893 CE1 HIS A 55 -3.298 4.825 -8.479 1.00 50.00 C ATOM 894 NE2 HIS A 55 -3.741 3.663 -8.907 1.00 50.00 N ATOM 0 H HIS A 55 -0.701 0.861 -7.212 1.00 10.00 H new ATOM 0 HA HIS A 55 0.102 3.549 -6.546 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.209 1.721 -5.702 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.021 3.336 -5.048 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -2.131 5.357 -6.845 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -3.497 1.621 -8.146 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -3.486 5.782 -8.944 1.00 50.00 H new ATOM 903 N VAL A 56 1.221 1.356 -4.629 1.00 10.00 N ATOM 904 CA VAL A 56 1.937 1.055 -3.378 1.00 10.00 C ATOM 905 C VAL A 56 3.461 1.062 -3.641 1.00 10.00 C ATOM 906 O VAL A 56 3.920 0.512 -4.648 1.00 50.00 O ATOM 907 CB VAL A 56 1.488 -0.338 -2.785 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.207 -0.650 -1.457 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.050 -0.416 -2.605 1.00 50.00 C ATOM 0 H VAL A 56 1.403 0.688 -5.378 1.00 10.00 H new ATOM 0 HA VAL A 56 1.692 1.822 -2.644 1.00 10.00 H new ATOM 0 HB VAL A 56 1.779 -1.097 -3.511 1.00 50.00 H new ATOM 0 HG11 VAL A 56 1.872 -1.616 -1.080 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.284 -0.679 -1.624 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.974 0.125 -0.727 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.319 -1.389 -2.195 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.377 0.368 -1.922 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.537 -0.282 -3.571 1.00 50.00 H new ATOM 919 N LYS A 57 4.239 1.695 -2.741 1.00 10.00 N ATOM 920 CA LYS A 57 5.716 1.698 -2.788 1.00 10.00 C ATOM 921 C LYS A 57 6.256 1.239 -1.429 1.00 10.00 C ATOM 922 O LYS A 57 5.691 1.603 -0.404 1.00 50.00 O ATOM 923 CB LYS A 57 6.279 3.116 -3.082 1.00 50.00 C ATOM 924 CG LYS A 57 5.906 3.719 -4.455 1.00 50.00 C ATOM 925 CD LYS A 57 6.717 5.006 -4.764 1.00 50.00 C ATOM 926 CE LYS A 57 8.235 4.738 -4.850 1.00 50.00 C ATOM 927 NZ LYS A 57 9.033 5.978 -5.072 1.00 75.00 N ATOM 0 H LYS A 57 3.858 2.222 -1.955 1.00 10.00 H new ATOM 0 HA LYS A 57 6.029 1.027 -3.588 1.00 10.00 H new ATOM 0 HB2 LYS A 57 5.930 3.793 -2.303 1.00 50.00 H new ATOM 0 HB3 LYS A 57 7.366 3.077 -3.007 1.00 50.00 H new ATOM 0 HG2 LYS A 57 6.086 2.981 -5.236 1.00 50.00 H new ATOM 0 HG3 LYS A 57 4.841 3.949 -4.473 1.00 50.00 H new ATOM 0 HD2 LYS A 57 6.372 5.432 -5.706 1.00 50.00 H new ATOM 0 HD3 LYS A 57 6.525 5.748 -3.989 1.00 50.00 H new ATOM 0 HE2 LYS A 57 8.567 4.259 -3.929 1.00 50.00 H new ATOM 0 HE3 LYS A 57 8.429 4.037 -5.662 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 10.043 5.736 -5.121 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 8.740 6.424 -5.964 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 8.873 6.639 -4.285 1.00 75.00 H new ATOM 941 N ALA A 58 7.366 0.477 -1.435 1.00 10.00 N ATOM 942 CA ALA A 58 8.060 0.052 -0.203 1.00 10.00 C ATOM 943 C ALA A 58 8.652 1.271 0.536 1.00 10.00 C ATOM 944 O ALA A 58 9.430 2.027 -0.049 1.00 50.00 O ATOM 945 CB ALA A 58 9.172 -0.956 -0.548 1.00 50.00 C ATOM 0 H ALA A 58 7.806 0.139 -2.291 1.00 10.00 H new ATOM 0 HA ALA A 58 7.337 -0.429 0.456 1.00 10.00 H new ATOM 0 HB1 ALA A 58 9.679 -1.265 0.366 1.00 50.00 H new ATOM 0 HB2 ALA A 58 8.734 -1.829 -1.033 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.890 -0.489 -1.222 1.00 50.00 H new ATOM 951 N ALA A 59 8.256 1.471 1.805 1.00 10.00 N ATOM 952 CA ALA A 59 8.788 2.552 2.667 1.00 10.00 C ATOM 953 C ALA A 59 9.677 1.962 3.781 1.00 10.00 C ATOM 954 O ALA A 59 9.559 0.779 4.130 1.00 50.00 O ATOM 955 CB ALA A 59 7.633 3.369 3.266 1.00 50.00 C ATOM 0 H ALA A 59 7.557 0.889 2.267 1.00 10.00 H new ATOM 0 HA ALA A 59 9.401 3.217 2.059 1.00 10.00 H new ATOM 0 HB1 ALA A 59 8.036 4.160 3.898 1.00 50.00 H new ATOM 0 HB2 ALA A 59 7.045 3.811 2.462 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.997 2.716 3.864 1.00 50.00 H new