USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 Single : A 1 ARG N :NH3+ -105:sc= 0.585! (180deg=-1.95!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.569 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.510 1.680 -0.351 1.00 0.00 N ATOM 2 CA ARG A 1 -16.224 1.325 1.028 1.00 0.00 C ATOM 3 C ARG A 1 -15.444 0.011 1.088 1.00 0.00 C ATOM 4 O ARG A 1 -15.932 -0.982 1.625 1.00 0.00 O ATOM 5 CB ARG A 1 -17.515 1.181 1.838 1.00 0.00 C ATOM 6 CG ARG A 1 -17.211 1.021 3.329 1.00 0.00 C ATOM 7 CD ARG A 1 -18.088 -0.066 3.954 1.00 0.00 C ATOM 8 NE ARG A 1 -17.704 -0.276 5.368 1.00 0.00 N ATOM 9 CZ ARG A 1 -17.962 0.602 6.360 1.00 0.00 C ATOM 10 NH1 ARG A 1 -18.608 1.759 6.101 1.00 0.00 N ATOM 11 NH2 ARG A 1 -17.573 0.313 7.588 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.884 2.456 -0.647 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.351 0.854 -0.962 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.501 1.985 -0.433 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.624 2.127 1.459 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -18.145 2.057 1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -18.077 0.317 1.483 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -16.160 0.767 3.464 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -17.379 1.968 3.842 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -19.137 0.222 3.893 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -17.980 -0.997 3.397 1.00 0.00 H new ATOM 0 HE ARG A 1 -17.214 -1.138 5.608 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -18.905 1.975 5.150 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -18.799 2.417 6.857 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -17.085 -0.563 7.776 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -17.760 0.966 8.349 1.00 0.00 H new ATOM 27 N TRP A 2 -14.243 0.047 0.529 1.00 0.00 N ATOM 28 CA TRP A 2 -13.390 -1.129 0.511 1.00 0.00 C ATOM 29 C TRP A 2 -11.934 -0.658 0.530 1.00 0.00 C ATOM 30 O TRP A 2 -11.641 0.479 0.163 1.00 0.00 O ATOM 31 CB TRP A 2 -13.713 -2.023 -0.688 1.00 0.00 C ATOM 32 CG TRP A 2 -12.901 -1.698 -1.943 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.920 -2.419 -2.502 1.00 0.00 C ATOM 34 CD2 TRP A 2 -13.042 -0.530 -2.780 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.420 -1.805 -3.632 1.00 0.00 N ATOM 36 CE2 TRP A 2 -12.124 -0.619 -3.806 1.00 0.00 C ATOM 37 CE3 TRP A 2 -13.917 0.566 -2.672 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -11.992 0.354 -4.803 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -13.772 1.530 -3.677 1.00 0.00 C ATOM 40 CH2 TRP A 2 -12.853 1.455 -4.717 1.00 0.00 C ATOM 0 H TRP A 2 -13.841 0.872 0.085 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.568 -1.747 1.391 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.535 -3.062 -0.412 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.774 -1.932 -0.921 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.565 -3.363 -2.116 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.672 -2.157 -4.229 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.643 0.657 -1.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.265 0.261 -5.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.420 2.393 -3.642 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.803 2.242 -5.455 1.00 0.00 H new ATOM 51 N CYS A 3 -11.061 -1.555 0.962 1.00 0.00 N ATOM 52 CA CYS A 3 -9.643 -1.245 1.034 1.00 0.00 C ATOM 53 C CYS A 3 -8.872 -2.353 0.314 1.00 0.00 C ATOM 54 O CYS A 3 -9.295 -3.508 0.310 1.00 0.00 O ATOM 55 CB CYS A 3 -9.174 -1.071 2.480 1.00 0.00 C ATOM 56 SG CYS A 3 -10.316 -0.120 3.548 1.00 0.00 S ATOM 0 H CYS A 3 -11.308 -2.497 1.266 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.452 -0.291 0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.024 -2.057 2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.204 -0.573 2.475 1.00 0.00 H new ATOM 61 N VAL A 4 -7.753 -1.962 -0.279 1.00 0.00 N ATOM 62 CA VAL A 4 -6.919 -2.907 -1.001 1.00 0.00 C ATOM 63 C VAL A 4 -5.447 -2.614 -0.703 1.00 0.00 C ATOM 64 O VAL A 4 -5.086 -1.478 -0.399 1.00 0.00 O ATOM 65 CB VAL A 4 -7.247 -2.860 -2.495 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.745 -3.061 -2.734 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.762 -1.551 -3.121 1.00 0.00 C ATOM 0 H VAL A 4 -7.405 -1.003 -0.274 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.121 -3.925 -0.669 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.718 -3.680 -2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.951 -3.023 -3.804 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.049 -4.031 -2.340 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.303 -2.273 -2.229 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.007 -1.543 -4.183 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.250 -0.710 -2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.682 -1.467 -2.997 1.00 0.00 H new ATOM 77 N TYR A 5 -4.638 -3.659 -0.799 1.00 0.00 N ATOM 78 CA TYR A 5 -3.213 -3.527 -0.543 1.00 0.00 C ATOM 79 C TYR A 5 -2.447 -3.252 -1.838 1.00 0.00 C ATOM 80 O TYR A 5 -2.830 -3.732 -2.904 1.00 0.00 O ATOM 81 CB TYR A 5 -2.762 -4.873 0.027 1.00 0.00 C ATOM 82 CG TYR A 5 -3.837 -5.598 0.840 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.768 -4.871 1.554 1.00 0.00 C ATOM 84 CD2 TYR A 5 -3.876 -6.977 0.858 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.780 -5.553 2.319 1.00 0.00 C ATOM 86 CE2 TYR A 5 -4.888 -7.659 1.623 1.00 0.00 C ATOM 87 CZ TYR A 5 -5.790 -6.913 2.316 1.00 0.00 C ATOM 88 OH TYR A 5 -6.746 -7.556 3.038 1.00 0.00 O ATOM 0 H TYR A 5 -4.941 -4.600 -1.050 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.020 -2.698 0.138 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.447 -5.516 -0.795 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.889 -4.714 0.660 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.738 -3.792 1.539 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.148 -7.545 0.298 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.515 -4.997 2.882 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.930 -8.738 1.646 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.632 -8.525 2.942 1.00 0.00 H new ATOM 98 N ALA A 6 -1.377 -2.482 -1.703 1.00 0.00 N ATOM 99 CA ALA A 6 -0.553 -2.137 -2.849 1.00 0.00 C ATOM 100 C ALA A 6 0.891 -1.930 -2.389 1.00 0.00 C ATOM 101 O ALA A 6 1.142 -1.690 -1.210 1.00 0.00 O ATOM 102 CB ALA A 6 -1.129 -0.898 -3.538 1.00 0.00 C ATOM 0 H ALA A 6 -1.062 -2.087 -0.817 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.554 -2.946 -3.580 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.511 -0.639 -4.398 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.145 -1.107 -3.872 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.142 -0.064 -2.836 1.00 0.00 H new ATOM 108 N TYR A 7 1.803 -2.031 -3.345 1.00 0.00 N ATOM 109 CA TYR A 7 3.216 -1.858 -3.054 1.00 0.00 C ATOM 110 C TYR A 7 3.704 -0.480 -3.505 1.00 0.00 C ATOM 111 O TYR A 7 3.207 0.068 -4.487 1.00 0.00 O ATOM 112 CB TYR A 7 3.947 -2.934 -3.858 1.00 0.00 C ATOM 113 CG TYR A 7 3.342 -4.333 -3.722 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.654 -5.116 -2.629 1.00 0.00 C ATOM 115 CD2 TYR A 7 2.485 -4.812 -4.692 1.00 0.00 C ATOM 116 CE1 TYR A 7 3.085 -6.432 -2.500 1.00 0.00 C ATOM 117 CE2 TYR A 7 1.916 -6.128 -4.563 1.00 0.00 C ATOM 118 CZ TYR A 7 2.244 -6.873 -3.473 1.00 0.00 C ATOM 119 OH TYR A 7 1.706 -8.116 -3.352 1.00 0.00 O ATOM 0 H TYR A 7 1.591 -2.231 -4.322 1.00 0.00 H new ATOM 0 HA TYR A 7 3.400 -1.940 -1.983 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.946 -2.650 -4.910 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.988 -2.967 -3.538 1.00 0.00 H new ATOM 0 HD1 TYR A 7 4.325 -4.741 -1.870 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.241 -4.200 -5.548 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.321 -7.055 -1.650 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.244 -6.515 -5.315 1.00 0.00 H new ATOM 0 HH TYR A 7 1.124 -8.297 -4.119 1.00 0.00 H new ATOM 129 N VAL A 8 4.672 0.041 -2.765 1.00 0.00 N ATOM 130 CA VAL A 8 5.233 1.344 -3.076 1.00 0.00 C ATOM 131 C VAL A 8 6.742 1.319 -2.823 1.00 0.00 C ATOM 132 O VAL A 8 7.228 0.518 -2.026 1.00 0.00 O ATOM 133 CB VAL A 8 4.510 2.430 -2.277 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.433 2.059 -0.794 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.183 3.791 -2.467 1.00 0.00 C ATOM 0 H VAL A 8 5.082 -0.416 -1.951 1.00 0.00 H new ATOM 0 HA VAL A 8 5.084 1.582 -4.129 1.00 0.00 H new ATOM 0 HB VAL A 8 3.491 2.504 -2.658 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.915 2.847 -0.248 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.889 1.121 -0.681 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.441 1.944 -0.395 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.649 4.545 -1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.217 3.736 -2.126 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.163 4.063 -3.522 1.00 0.00 H new ATOM 145 N ARG A 9 7.441 2.206 -3.515 1.00 0.00 N ATOM 146 CA ARG A 9 8.884 2.296 -3.375 1.00 0.00 C ATOM 147 C ARG A 9 9.253 3.385 -2.365 1.00 0.00 C ATOM 148 O ARG A 9 9.055 4.571 -2.626 1.00 0.00 O ATOM 149 CB ARG A 9 9.550 2.608 -4.717 1.00 0.00 C ATOM 150 CG ARG A 9 10.866 3.361 -4.514 1.00 0.00 C ATOM 151 CD ARG A 9 11.797 3.172 -5.713 1.00 0.00 C ATOM 152 NE ARG A 9 11.105 3.575 -6.958 1.00 0.00 N ATOM 153 CZ ARG A 9 10.826 4.854 -7.289 1.00 0.00 C ATOM 154 NH1 ARG A 9 11.177 5.866 -6.468 1.00 0.00 N ATOM 155 NH2 ARG A 9 10.204 5.099 -8.427 1.00 0.00 N ATOM 0 H ARG A 9 7.035 2.869 -4.175 1.00 0.00 H new ATOM 0 HA ARG A 9 9.243 1.330 -3.020 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.737 1.681 -5.258 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.876 3.205 -5.331 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.663 4.422 -4.370 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.357 3.005 -3.608 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.700 3.767 -5.580 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.109 2.130 -5.781 1.00 0.00 H new ATOM 0 HE ARG A 9 10.821 2.841 -7.606 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.657 5.667 -5.590 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.963 6.829 -6.725 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.942 4.328 -9.041 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.986 6.059 -8.692 1.00 0.00 H new ATOM 169 N ILE A 10 9.782 2.943 -1.233 1.00 0.00 N ATOM 170 CA ILE A 10 10.179 3.866 -0.183 1.00 0.00 C ATOM 171 C ILE A 10 11.545 3.448 0.366 1.00 0.00 C ATOM 172 O ILE A 10 11.763 2.277 0.673 1.00 0.00 O ATOM 173 CB ILE A 10 9.090 3.962 0.886 1.00 0.00 C ATOM 174 CG1 ILE A 10 7.972 4.909 0.447 1.00 0.00 C ATOM 175 CG2 ILE A 10 9.683 4.363 2.238 1.00 0.00 C ATOM 176 CD1 ILE A 10 7.958 6.176 1.303 1.00 0.00 C ATOM 0 H ILE A 10 9.945 1.959 -1.020 1.00 0.00 H new ATOM 0 HA ILE A 10 10.290 4.874 -0.583 1.00 0.00 H new ATOM 0 HB ILE A 10 8.645 2.975 1.010 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.107 5.176 -0.601 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.010 4.402 0.525 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.887 4.424 2.981 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.414 3.617 2.550 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.171 5.334 2.148 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.154 6.832 0.969 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.798 5.908 2.347 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.912 6.693 1.203 1.00 0.00 H new ATOM 188 N ARG A 11 12.429 4.429 0.472 1.00 0.00 N ATOM 189 CA ARG A 11 13.768 4.178 0.979 1.00 0.00 C ATOM 190 C ARG A 11 14.514 3.215 0.053 1.00 0.00 C ATOM 191 O ARG A 11 15.288 2.378 0.516 1.00 0.00 O ATOM 192 CB ARG A 11 13.721 3.586 2.389 1.00 0.00 C ATOM 193 CG ARG A 11 13.651 4.691 3.445 1.00 0.00 C ATOM 194 CD ARG A 11 15.044 5.030 3.978 1.00 0.00 C ATOM 195 NE ARG A 11 15.378 4.149 5.120 1.00 0.00 N ATOM 196 CZ ARG A 11 16.460 4.311 5.910 1.00 0.00 C ATOM 197 NH1 ARG A 11 17.324 5.324 5.689 1.00 0.00 N ATOM 198 NH2 ARG A 11 16.661 3.464 6.902 1.00 0.00 N ATOM 0 H ARG A 11 12.245 5.399 0.216 1.00 0.00 H new ATOM 0 HA ARG A 11 14.293 5.132 1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.854 2.932 2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.605 2.971 2.559 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.196 5.583 3.014 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.011 4.373 4.268 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.784 4.910 3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.079 6.074 4.291 1.00 0.00 H new ATOM 0 HE ARG A 11 14.751 3.371 5.322 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.162 5.974 4.920 1.00 0.00 H new ATOM 0 HH12 ARG A 11 18.139 5.439 6.291 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.003 2.701 7.062 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.474 3.572 7.508 1.00 0.00 H new ATOM 212 N GLY A 12 14.255 3.365 -1.237 1.00 0.00 N ATOM 213 CA GLY A 12 14.892 2.519 -2.232 1.00 0.00 C ATOM 214 C GLY A 12 14.492 1.054 -2.043 1.00 0.00 C ATOM 215 O GLY A 12 15.122 0.158 -2.602 1.00 0.00 O ATOM 0 H GLY A 12 13.612 4.060 -1.617 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.610 2.851 -3.231 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.975 2.616 -2.158 1.00 0.00 H new ATOM 218 N VAL A 13 13.447 0.857 -1.253 1.00 0.00 N ATOM 219 CA VAL A 13 12.955 -0.484 -0.984 1.00 0.00 C ATOM 220 C VAL A 13 11.469 -0.558 -1.340 1.00 0.00 C ATOM 221 O VAL A 13 10.804 0.469 -1.464 1.00 0.00 O ATOM 222 CB VAL A 13 13.241 -0.864 0.470 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.268 -2.383 0.645 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.547 -0.232 0.955 1.00 0.00 C ATOM 0 H VAL A 13 12.927 1.603 -0.791 1.00 0.00 H new ATOM 0 HA VAL A 13 13.475 -1.214 -1.605 1.00 0.00 H new ATOM 0 HB VAL A 13 12.431 -0.471 1.084 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.473 -2.626 1.688 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.302 -2.799 0.359 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.048 -2.808 0.013 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.727 -0.518 1.991 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.372 -0.580 0.334 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.474 0.853 0.886 1.00 0.00 H new ATOM 234 N LEU A 14 10.991 -1.784 -1.495 1.00 0.00 N ATOM 235 CA LEU A 14 9.596 -2.006 -1.835 1.00 0.00 C ATOM 236 C LEU A 14 8.826 -2.408 -0.575 1.00 0.00 C ATOM 237 O LEU A 14 9.097 -3.453 0.015 1.00 0.00 O ATOM 238 CB LEU A 14 9.476 -3.017 -2.977 1.00 0.00 C ATOM 239 CG LEU A 14 8.250 -2.868 -3.879 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.393 -1.677 -3.447 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.659 -2.777 -5.351 1.00 0.00 C ATOM 0 H LEU A 14 11.545 -2.634 -1.391 1.00 0.00 H new ATOM 0 HA LEU A 14 9.144 -1.086 -2.206 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.369 -2.943 -3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.468 -4.019 -2.549 1.00 0.00 H new ATOM 0 HG LEU A 14 7.636 -3.762 -3.771 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.528 -1.594 -4.105 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.056 -1.824 -2.421 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.984 -0.763 -3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.768 -2.672 -5.970 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.306 -1.912 -5.496 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.194 -3.683 -5.637 1.00 0.00 H new ATOM 253 N VAL A 15 7.882 -1.557 -0.200 1.00 0.00 N ATOM 254 CA VAL A 15 7.072 -1.811 0.979 1.00 0.00 C ATOM 255 C VAL A 15 5.601 -1.910 0.570 1.00 0.00 C ATOM 256 O VAL A 15 5.178 -1.279 -0.397 1.00 0.00 O ATOM 257 CB VAL A 15 7.329 -0.731 2.033 1.00 0.00 C ATOM 258 CG1 VAL A 15 6.885 -1.202 3.419 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.800 -0.312 2.041 1.00 0.00 C ATOM 0 H VAL A 15 7.660 -0.691 -0.692 1.00 0.00 H new ATOM 0 HA VAL A 15 7.347 -2.762 1.434 1.00 0.00 H new ATOM 0 HB VAL A 15 6.734 0.143 1.770 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.078 -0.416 4.149 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.819 -1.427 3.402 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.441 -2.098 3.694 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.955 0.456 2.799 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.423 -1.177 2.268 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.071 0.084 1.062 1.00 0.00 H new ATOM 269 N ARG A 16 4.861 -2.706 1.328 1.00 0.00 N ATOM 270 CA ARG A 16 3.447 -2.895 1.056 1.00 0.00 C ATOM 271 C ARG A 16 2.607 -1.998 1.968 1.00 0.00 C ATOM 272 O ARG A 16 3.029 -1.660 3.073 1.00 0.00 O ATOM 273 CB ARG A 16 3.036 -4.354 1.268 1.00 0.00 C ATOM 274 CG ARG A 16 4.203 -5.300 0.982 1.00 0.00 C ATOM 275 CD ARG A 16 3.715 -6.740 0.816 1.00 0.00 C ATOM 276 NE ARG A 16 4.736 -7.543 0.107 1.00 0.00 N ATOM 277 CZ ARG A 16 4.573 -8.836 -0.243 1.00 0.00 C ATOM 278 NH1 ARG A 16 3.426 -9.486 0.049 1.00 0.00 N ATOM 279 NH2 ARG A 16 5.552 -9.457 -0.874 1.00 0.00 N ATOM 0 H ARG A 16 5.215 -3.227 2.130 1.00 0.00 H new ATOM 0 HA ARG A 16 3.270 -2.627 0.014 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.693 -4.494 2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.198 -4.598 0.616 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.720 -4.981 0.077 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.925 -5.249 1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.510 -7.178 1.793 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.779 -6.753 0.258 1.00 0.00 H new ATOM 0 HE ARG A 16 5.618 -7.091 -0.132 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.674 -9.000 0.538 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.311 -10.463 -0.219 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.416 -8.960 -1.090 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.445 -10.434 -1.145 1.00 0.00 H new ATOM 293 N TYR A 17 1.432 -1.639 1.471 1.00 0.00 N ATOM 294 CA TYR A 17 0.529 -0.788 2.227 1.00 0.00 C ATOM 295 C TYR A 17 -0.930 -1.089 1.878 1.00 0.00 C ATOM 296 O TYR A 17 -1.206 -1.837 0.941 1.00 0.00 O ATOM 297 CB TYR A 17 0.855 0.648 1.810 1.00 0.00 C ATOM 298 CG TYR A 17 0.518 0.964 0.352 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.732 1.447 0.021 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.464 0.767 -0.633 1.00 0.00 C ATOM 301 CE1 TYR A 17 -1.049 1.744 -1.352 1.00 0.00 C ATOM 302 CE2 TYR A 17 1.147 1.064 -2.006 1.00 0.00 C ATOM 303 CZ TYR A 17 -0.094 1.538 -2.297 1.00 0.00 C ATOM 304 OH TYR A 17 -0.393 1.819 -3.594 1.00 0.00 O ATOM 0 H TYR A 17 1.085 -1.922 0.555 1.00 0.00 H new ATOM 0 HA TYR A 17 0.654 -0.951 3.297 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.309 1.336 2.456 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.917 0.831 1.975 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.472 1.602 0.792 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.442 0.390 -0.374 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.023 2.122 -1.625 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.878 0.914 -2.787 1.00 0.00 H new ATOM 0 HH TYR A 17 0.384 1.625 -4.158 1.00 0.00 H new ATOM 314 N ARG A 18 -1.825 -0.491 2.649 1.00 0.00 N ATOM 315 CA ARG A 18 -3.249 -0.686 2.433 1.00 0.00 C ATOM 316 C ARG A 18 -3.975 0.661 2.428 1.00 0.00 C ATOM 317 O ARG A 18 -3.779 1.479 3.326 1.00 0.00 O ATOM 318 CB ARG A 18 -3.854 -1.579 3.517 1.00 0.00 C ATOM 319 CG ARG A 18 -3.043 -2.867 3.682 1.00 0.00 C ATOM 320 CD ARG A 18 -2.839 -3.201 5.161 1.00 0.00 C ATOM 321 NE ARG A 18 -4.105 -3.692 5.749 1.00 0.00 N ATOM 322 CZ ARG A 18 -4.179 -4.440 6.870 1.00 0.00 C ATOM 323 NH1 ARG A 18 -3.058 -4.789 7.536 1.00 0.00 N ATOM 324 NH2 ARG A 18 -5.364 -4.824 7.306 1.00 0.00 N ATOM 0 H ARG A 18 -1.592 0.129 3.425 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.373 -1.173 1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.883 -1.039 4.464 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.884 -1.824 3.258 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.557 -3.691 3.187 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.075 -2.756 3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.062 -3.958 5.267 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.498 -2.316 5.698 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.977 -3.450 5.278 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.146 -4.487 7.193 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.123 -5.354 8.382 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.206 -4.555 6.797 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.438 -5.390 8.152 1.00 0.00 H new ATOM 338 N ARG A 19 -4.797 0.851 1.407 1.00 0.00 N ATOM 339 CA ARG A 19 -5.553 2.085 1.274 1.00 0.00 C ATOM 340 C ARG A 19 -7.048 1.781 1.159 1.00 0.00 C ATOM 341 O ARG A 19 -7.435 0.661 0.831 1.00 0.00 O ATOM 342 CB ARG A 19 -5.104 2.876 0.044 1.00 0.00 C ATOM 343 CG ARG A 19 -3.751 3.547 0.287 1.00 0.00 C ATOM 344 CD ARG A 19 -3.643 4.861 -0.488 1.00 0.00 C ATOM 345 NE ARG A 19 -4.601 5.850 0.056 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.465 7.187 -0.074 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.407 7.707 -0.732 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.381 7.978 0.453 1.00 0.00 N ATOM 0 H ARG A 19 -4.956 0.171 0.664 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.368 2.685 2.165 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.034 2.210 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.851 3.632 -0.199 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.622 3.738 1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.948 2.875 -0.016 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.627 5.251 -0.420 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.847 4.687 -1.545 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.415 5.499 0.561 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.703 7.089 -1.135 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.312 8.718 -0.826 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.177 7.577 0.949 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.293 8.990 0.364 1.00 0.00 H new ATOM 362 N CYS A 20 -7.849 2.800 1.435 1.00 0.00 N ATOM 363 CA CYS A 20 -9.294 2.657 1.366 1.00 0.00 C ATOM 364 C CYS A 20 -9.827 3.651 0.333 1.00 0.00 C ATOM 365 O CYS A 20 -9.184 4.661 0.049 1.00 0.00 O ATOM 366 CB CYS A 20 -9.947 2.851 2.736 1.00 0.00 C ATOM 367 SG CYS A 20 -9.457 1.624 4.002 1.00 0.00 S ATOM 0 H CYS A 20 -7.525 3.728 1.707 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.547 1.643 1.056 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.701 3.848 3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.030 2.814 2.615 1.00 0.00 H new ATOM 372 N TRP A 21 -10.996 3.330 -0.202 1.00 0.00 N ATOM 373 CA TRP A 21 -11.622 4.183 -1.198 1.00 0.00 C ATOM 374 C TRP A 21 -12.043 5.483 -0.510 1.00 0.00 C ATOM 375 O TRP A 21 -11.863 5.648 0.695 1.00 0.00 O ATOM 376 CB TRP A 21 -12.787 3.463 -1.880 1.00 0.00 C ATOM 377 CG TRP A 21 -14.158 3.796 -1.287 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.302 4.040 -1.940 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.483 3.912 0.114 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.337 4.304 -1.066 1.00 0.00 N ATOM 381 CE2 TRP A 21 -15.823 4.224 0.223 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.671 3.759 1.252 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.470 4.409 1.451 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.333 3.947 2.472 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.681 4.261 2.598 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.570 6.385 -1.154 1.00 0.00 O ATOM 0 H TRP A 21 -11.526 2.491 0.035 1.00 0.00 H new ATOM 0 HA TRP A 21 -10.920 4.424 -1.997 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -12.789 3.719 -2.939 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.625 2.387 -1.813 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.402 4.031 -3.015 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.302 4.518 -1.319 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.621 3.516 1.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.521 4.653 1.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -13.755 3.840 3.378 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -16.118 4.390 3.577 1.00 0.00 H new TER 397 TRP A 21