USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 VAL N :NH3+ -173:sc= -0.299 (180deg=-0.345) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.237 X(o=0.24,f=-0.057) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -159:sc= -0.0947 (180deg=-0.512) USER MOD Single : A 14 ASN : amide:sc= -3.16 K(o=-3.2,f=-0.3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -57:sc= 0.994 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.721 0.842 -2.098 1.00 22.11 N ATOM 2 CA VAL A 1 0.562 1.121 -2.732 1.00 51.23 C ATOM 3 C VAL A 1 1.234 -0.164 -3.201 1.00 64.04 C ATOM 4 O VAL A 1 1.978 -0.166 -4.183 1.00 60.14 O ATOM 5 CB VAL A 1 1.512 1.865 -1.775 1.00 32.45 C ATOM 6 CG1 VAL A 1 1.925 0.960 -0.624 1.00 5.02 C ATOM 7 CG2 VAL A 1 2.731 2.377 -2.526 1.00 2.23 C ATOM 0 H1 VAL A 1 -1.210 1.737 -1.895 1.00 22.11 H new ATOM 0 H2 VAL A 1 -1.305 0.265 -2.736 1.00 22.11 H new ATOM 0 H3 VAL A 1 -0.564 0.325 -1.210 1.00 22.11 H new ATOM 0 HA VAL A 1 0.357 1.756 -3.594 1.00 51.23 H new ATOM 0 HB VAL A 1 0.984 2.723 -1.360 1.00 32.45 H new ATOM 0 HG11 VAL A 1 2.596 1.502 0.042 1.00 5.02 H new ATOM 0 HG12 VAL A 1 1.039 0.647 -0.071 1.00 5.02 H new ATOM 0 HG13 VAL A 1 2.436 0.081 -1.017 1.00 5.02 H new ATOM 0 HG21 VAL A 1 3.391 2.900 -1.834 1.00 2.23 H new ATOM 0 HG22 VAL A 1 3.264 1.537 -2.971 1.00 2.23 H new ATOM 0 HG23 VAL A 1 2.413 3.062 -3.312 1.00 2.23 H new ATOM 17 N LEU A 2 0.968 -1.257 -2.494 1.00 3.40 N ATOM 18 CA LEU A 2 1.547 -2.551 -2.838 1.00 4.41 C ATOM 19 C LEU A 2 0.992 -3.061 -4.164 1.00 15.25 C ATOM 20 O LEU A 2 1.715 -3.654 -4.963 1.00 51.52 O ATOM 21 CB LEU A 2 1.268 -3.567 -1.730 1.00 21.14 C ATOM 22 CG LEU A 2 2.262 -4.724 -1.613 1.00 53.54 C ATOM 23 CD1 LEU A 2 2.227 -5.585 -2.866 1.00 71.21 C ATOM 24 CD2 LEU A 2 3.667 -4.196 -1.366 1.00 4.03 C ATOM 0 H LEU A 2 0.355 -1.273 -1.679 1.00 3.40 H new ATOM 0 HA LEU A 2 2.624 -2.423 -2.942 1.00 4.41 H new ATOM 0 HB2 LEU A 2 1.244 -3.038 -0.777 1.00 21.14 H new ATOM 0 HB3 LEU A 2 0.273 -3.984 -1.889 1.00 21.14 H new ATOM 0 HG LEU A 2 1.973 -5.343 -0.763 1.00 53.54 H new ATOM 0 HD11 LEU A 2 2.940 -6.403 -2.765 1.00 71.21 H new ATOM 0 HD12 LEU A 2 1.225 -5.992 -3.000 1.00 71.21 H new ATOM 0 HD13 LEU A 2 2.491 -4.978 -3.732 1.00 71.21 H new ATOM 0 HD21 LEU A 2 4.361 -5.033 -1.285 1.00 4.03 H new ATOM 0 HD22 LEU A 2 3.966 -3.555 -2.195 1.00 4.03 H new ATOM 0 HD23 LEU A 2 3.682 -3.621 -0.440 1.00 4.03 H new ATOM 36 N GLU A 3 -0.297 -2.824 -4.389 1.00 60.34 N ATOM 37 CA GLU A 3 -0.949 -3.259 -5.619 1.00 64.23 C ATOM 38 C GLU A 3 -0.236 -2.691 -6.843 1.00 1.30 C ATOM 39 O GLU A 3 -0.321 -3.245 -7.939 1.00 71.20 O ATOM 40 CB GLU A 3 -2.417 -2.829 -5.625 1.00 1.54 C ATOM 41 CG GLU A 3 -3.363 -3.886 -5.081 1.00 53.14 C ATOM 42 CD GLU A 3 -4.233 -3.366 -3.953 1.00 61.11 C ATOM 43 OE1 GLU A 3 -3.748 -2.524 -3.169 1.00 50.12 O ATOM 44 OE2 GLU A 3 -5.399 -3.802 -3.855 1.00 31.24 O ATOM 0 H GLU A 3 -0.909 -2.334 -3.737 1.00 60.34 H new ATOM 0 HA GLU A 3 -0.897 -4.347 -5.662 1.00 64.23 H new ATOM 0 HB2 GLU A 3 -2.523 -1.920 -5.033 1.00 1.54 H new ATOM 0 HB3 GLU A 3 -2.710 -2.582 -6.645 1.00 1.54 H new ATOM 0 HG2 GLU A 3 -4.000 -4.248 -5.888 1.00 53.14 H new ATOM 0 HG3 GLU A 3 -2.784 -4.738 -4.725 1.00 53.14 H new ATOM 51 N LYS A 4 0.467 -1.580 -6.648 1.00 73.01 N ATOM 52 CA LYS A 4 1.196 -0.935 -7.734 1.00 15.23 C ATOM 53 C LYS A 4 2.532 -1.627 -7.979 1.00 23.43 C ATOM 54 O LYS A 4 2.992 -1.724 -9.116 1.00 44.35 O ATOM 55 CB LYS A 4 1.426 0.544 -7.413 1.00 24.44 C ATOM 56 CG LYS A 4 0.331 1.458 -7.935 1.00 25.42 C ATOM 57 CD LYS A 4 -0.867 1.482 -7.001 1.00 50.01 C ATOM 58 CE LYS A 4 -0.793 2.650 -6.029 1.00 62.52 C ATOM 59 NZ LYS A 4 -1.341 3.901 -6.622 1.00 73.31 N ATOM 0 H LYS A 4 0.547 -1.108 -5.748 1.00 73.01 H new ATOM 0 HA LYS A 4 0.595 -1.015 -8.640 1.00 15.23 H new ATOM 0 HB2 LYS A 4 1.504 0.665 -6.332 1.00 24.44 H new ATOM 0 HB3 LYS A 4 2.380 0.855 -7.838 1.00 24.44 H new ATOM 0 HG2 LYS A 4 0.724 2.468 -8.051 1.00 25.42 H new ATOM 0 HG3 LYS A 4 0.016 1.123 -8.923 1.00 25.42 H new ATOM 0 HD2 LYS A 4 -1.784 1.552 -7.586 1.00 50.01 H new ATOM 0 HD3 LYS A 4 -0.914 0.546 -6.444 1.00 50.01 H new ATOM 0 HE2 LYS A 4 -1.347 2.404 -5.123 1.00 62.52 H new ATOM 0 HE3 LYS A 4 0.244 2.812 -5.734 1.00 62.52 H new ATOM 0 HZ1 LYS A 4 -1.272 4.673 -5.928 1.00 73.31 H new ATOM 0 HZ2 LYS A 4 -0.796 4.150 -7.472 1.00 73.31 H new ATOM 0 HZ3 LYS A 4 -2.338 3.755 -6.880 1.00 73.31 H new ATOM 73 N TRP A 5 3.149 -2.109 -6.906 1.00 1.32 N ATOM 74 CA TRP A 5 4.433 -2.794 -7.005 1.00 72.05 C ATOM 75 C TRP A 5 4.248 -4.227 -7.492 1.00 23.35 C ATOM 76 O TRP A 5 5.138 -4.797 -8.123 1.00 70.34 O ATOM 77 CB TRP A 5 5.143 -2.789 -5.651 1.00 23.21 C ATOM 78 CG TRP A 5 5.198 -1.434 -5.014 1.00 2.32 C ATOM 79 CD1 TRP A 5 4.861 -1.118 -3.729 1.00 14.03 C ATOM 80 CD2 TRP A 5 5.613 -0.212 -5.633 1.00 44.34 C ATOM 81 NE1 TRP A 5 5.041 0.227 -3.512 1.00 70.01 N ATOM 82 CE2 TRP A 5 5.503 0.805 -4.665 1.00 0.13 C ATOM 83 CE3 TRP A 5 6.070 0.122 -6.911 1.00 52.43 C ATOM 84 CZ2 TRP A 5 5.831 2.131 -4.937 1.00 23.44 C ATOM 85 CZ3 TRP A 5 6.395 1.438 -7.180 1.00 11.44 C ATOM 86 CH2 TRP A 5 6.275 2.429 -6.196 1.00 43.21 C ATOM 0 H TRP A 5 2.781 -2.038 -5.957 1.00 1.32 H new ATOM 0 HA TRP A 5 5.047 -2.260 -7.730 1.00 72.05 H new ATOM 0 HB2 TRP A 5 4.632 -3.478 -4.979 1.00 23.21 H new ATOM 0 HB3 TRP A 5 6.159 -3.163 -5.780 1.00 23.21 H new ATOM 0 HD1 TRP A 5 4.505 -1.822 -2.991 1.00 14.03 H new ATOM 0 HE1 TRP A 5 4.860 0.716 -2.635 1.00 70.01 H new ATOM 0 HE3 TRP A 5 6.167 -0.635 -7.675 1.00 52.43 H new ATOM 0 HZ2 TRP A 5 5.738 2.897 -4.181 1.00 23.44 H new ATOM 0 HZ3 TRP A 5 6.747 1.707 -8.165 1.00 11.44 H new ATOM 0 HH2 TRP A 5 6.538 3.448 -6.437 1.00 43.21 H new ATOM 97 N ARG A 6 3.089 -4.804 -7.193 1.00 72.23 N ATOM 98 CA ARG A 6 2.789 -6.172 -7.600 1.00 1.14 C ATOM 99 C ARG A 6 2.385 -6.226 -9.070 1.00 15.11 C ATOM 100 O ARG A 6 2.490 -7.268 -9.715 1.00 22.11 O ATOM 101 CB ARG A 6 1.672 -6.751 -6.730 1.00 74.55 C ATOM 102 CG ARG A 6 1.790 -8.250 -6.506 1.00 32.11 C ATOM 103 CD ARG A 6 0.637 -8.781 -5.669 1.00 15.43 C ATOM 104 NE ARG A 6 -0.661 -8.459 -6.258 1.00 24.32 N ATOM 105 CZ ARG A 6 -1.819 -8.657 -5.638 1.00 4.23 C ATOM 106 NH1 ARG A 6 -1.841 -9.171 -4.416 1.00 22.40 N ATOM 107 NH2 ARG A 6 -2.958 -8.339 -6.240 1.00 4.25 N ATOM 0 H ARG A 6 2.342 -4.346 -6.671 1.00 72.23 H new ATOM 0 HA ARG A 6 3.690 -6.770 -7.468 1.00 1.14 H new ATOM 0 HB2 ARG A 6 1.677 -6.246 -5.764 1.00 74.55 H new ATOM 0 HB3 ARG A 6 0.711 -6.536 -7.197 1.00 74.55 H new ATOM 0 HG2 ARG A 6 1.809 -8.762 -7.468 1.00 32.11 H new ATOM 0 HG3 ARG A 6 2.734 -8.471 -6.009 1.00 32.11 H new ATOM 0 HD2 ARG A 6 0.731 -9.862 -5.567 1.00 15.43 H new ATOM 0 HD3 ARG A 6 0.694 -8.360 -4.665 1.00 15.43 H new ATOM 0 HE ARG A 6 -0.679 -8.060 -7.197 1.00 24.32 H new ATOM 0 HH11 ARG A 6 -0.967 -9.415 -3.950 1.00 22.40 H new ATOM 0 HH12 ARG A 6 -2.732 -9.322 -3.942 1.00 22.40 H new ATOM 0 HH21 ARG A 6 -2.945 -7.942 -7.180 1.00 4.25 H new ATOM 0 HH22 ARG A 6 -3.847 -8.491 -5.763 1.00 4.25 H new ATOM 121 N ASN A 7 1.920 -5.095 -9.592 1.00 63.45 N ATOM 122 CA ASN A 7 1.499 -5.014 -10.986 1.00 74.22 C ATOM 123 C ASN A 7 2.635 -4.509 -11.870 1.00 21.01 C ATOM 124 O ASN A 7 2.665 -4.772 -13.073 1.00 30.21 O ATOM 125 CB ASN A 7 0.285 -4.093 -11.121 1.00 13.54 C ATOM 126 CG ASN A 7 -1.023 -4.860 -11.149 1.00 12.53 C ATOM 127 OD1 ASN A 7 -1.253 -5.685 -12.033 1.00 10.31 O ATOM 128 ND2 ASN A 7 -1.888 -4.589 -10.178 1.00 31.52 N ATOM 0 H ASN A 7 1.825 -4.223 -9.071 1.00 63.45 H new ATOM 0 HA ASN A 7 1.225 -6.016 -11.315 1.00 74.22 H new ATOM 0 HB2 ASN A 7 0.272 -3.389 -10.289 1.00 13.54 H new ATOM 0 HB3 ASN A 7 0.378 -3.505 -12.034 1.00 13.54 H new ATOM 0 HD21 ASN A 7 -2.785 -5.073 -10.145 1.00 31.52 H new ATOM 0 HD22 ASN A 7 -1.655 -3.897 -9.466 1.00 31.52 H new ATOM 135 N LEU A 8 3.569 -3.783 -11.265 1.00 51.24 N ATOM 136 CA LEU A 8 4.709 -3.241 -11.997 1.00 10.34 C ATOM 137 C LEU A 8 5.603 -4.361 -12.519 1.00 41.51 C ATOM 138 O LEU A 8 6.059 -4.322 -13.663 1.00 34.12 O ATOM 139 CB LEU A 8 5.518 -2.304 -11.098 1.00 32.15 C ATOM 140 CG LEU A 8 5.762 -0.896 -11.642 1.00 33.12 C ATOM 141 CD1 LEU A 8 4.443 -0.219 -11.982 1.00 30.32 C ATOM 142 CD2 LEU A 8 6.547 -0.065 -10.638 1.00 14.23 C ATOM 0 H LEU A 8 3.560 -3.556 -10.271 1.00 51.24 H new ATOM 0 HA LEU A 8 4.328 -2.678 -12.849 1.00 10.34 H new ATOM 0 HB2 LEU A 8 5.004 -2.218 -10.141 1.00 32.15 H new ATOM 0 HB3 LEU A 8 6.484 -2.768 -10.900 1.00 32.15 H new ATOM 0 HG LEU A 8 6.351 -0.977 -12.556 1.00 33.12 H new ATOM 0 HD11 LEU A 8 4.637 0.782 -12.368 1.00 30.32 H new ATOM 0 HD12 LEU A 8 3.918 -0.804 -12.737 1.00 30.32 H new ATOM 0 HD13 LEU A 8 3.828 -0.149 -11.085 1.00 30.32 H new ATOM 0 HD21 LEU A 8 6.711 0.934 -11.042 1.00 14.23 H new ATOM 0 HD22 LEU A 8 5.984 0.008 -9.707 1.00 14.23 H new ATOM 0 HD23 LEU A 8 7.508 -0.541 -10.444 1.00 14.23 H new ATOM 154 N CYS A 9 5.849 -5.357 -11.675 1.00 55.35 N ATOM 155 CA CYS A 9 6.687 -6.489 -12.053 1.00 3.14 C ATOM 156 C CYS A 9 6.088 -7.239 -13.237 1.00 74.04 C ATOM 157 O CYS A 9 6.779 -7.989 -13.925 1.00 21.23 O ATOM 158 CB CYS A 9 6.861 -7.439 -10.867 1.00 32.02 C ATOM 159 SG CYS A 9 7.877 -6.771 -9.528 1.00 74.43 S ATOM 0 H CYS A 9 5.480 -5.404 -10.725 1.00 55.35 H new ATOM 0 HA CYS A 9 7.663 -6.104 -12.348 1.00 3.14 H new ATOM 0 HB2 CYS A 9 5.878 -7.692 -10.471 1.00 32.02 H new ATOM 0 HB3 CYS A 9 7.310 -8.367 -11.221 1.00 32.02 H new ATOM 0 HG CYS A 9 7.963 -7.646 -8.571 1.00 74.43 H new ATOM 165 N GLY A 10 4.795 -7.032 -13.470 1.00 11.23 N ATOM 166 CA GLY A 10 4.123 -7.697 -14.571 1.00 1.22 C ATOM 167 C GLY A 10 4.411 -7.041 -15.907 1.00 25.32 C ATOM 168 O GLY A 10 3.915 -7.483 -16.943 1.00 41.33 O ATOM 0 H GLY A 10 4.201 -6.415 -12.916 1.00 11.23 H new ATOM 0 HA2 GLY A 10 4.436 -8.740 -14.607 1.00 1.22 H new ATOM 0 HA3 GLY A 10 3.048 -7.693 -14.392 1.00 1.22 H new ATOM 172 N VAL A 11 5.215 -5.983 -15.884 1.00 3.24 N ATOM 173 CA VAL A 11 5.569 -5.264 -17.102 1.00 74.42 C ATOM 174 C VAL A 11 7.081 -5.194 -17.280 1.00 22.42 C ATOM 175 O VAL A 11 7.588 -5.242 -18.401 1.00 25.15 O ATOM 176 CB VAL A 11 4.997 -3.834 -17.097 1.00 34.44 C ATOM 177 CG1 VAL A 11 5.460 -3.069 -18.327 1.00 0.03 C ATOM 178 CG2 VAL A 11 3.478 -3.869 -17.021 1.00 34.01 C ATOM 0 H VAL A 11 5.634 -5.604 -15.034 1.00 3.24 H new ATOM 0 HA VAL A 11 5.134 -5.818 -17.933 1.00 74.42 H new ATOM 0 HB VAL A 11 5.371 -3.315 -16.214 1.00 34.44 H new ATOM 0 HG11 VAL A 11 5.046 -2.061 -18.306 1.00 0.03 H new ATOM 0 HG12 VAL A 11 6.549 -3.014 -18.333 1.00 0.03 H new ATOM 0 HG13 VAL A 11 5.118 -3.583 -19.225 1.00 0.03 H new ATOM 0 HG21 VAL A 11 3.090 -2.850 -17.018 1.00 34.01 H new ATOM 0 HG22 VAL A 11 3.083 -4.405 -17.884 1.00 34.01 H new ATOM 0 HG23 VAL A 11 3.171 -4.376 -16.106 1.00 34.01 H new ATOM 188 N VAL A 12 7.798 -5.081 -16.166 1.00 33.11 N ATOM 189 CA VAL A 12 9.253 -5.006 -16.198 1.00 4.03 C ATOM 190 C VAL A 12 9.859 -6.299 -16.733 1.00 11.24 C ATOM 191 O VAL A 12 10.933 -6.292 -17.334 1.00 22.31 O ATOM 192 CB VAL A 12 9.831 -4.722 -14.799 1.00 4.24 C ATOM 193 CG1 VAL A 12 9.691 -5.944 -13.904 1.00 61.23 C ATOM 194 CG2 VAL A 12 11.287 -4.290 -14.901 1.00 75.33 C ATOM 0 H VAL A 12 7.394 -5.039 -15.230 1.00 33.11 H new ATOM 0 HA VAL A 12 9.513 -4.184 -16.865 1.00 4.03 H new ATOM 0 HB VAL A 12 9.264 -3.906 -14.350 1.00 4.24 H new ATOM 0 HG11 VAL A 12 10.105 -5.724 -12.920 1.00 61.23 H new ATOM 0 HG12 VAL A 12 8.637 -6.203 -13.804 1.00 61.23 H new ATOM 0 HG13 VAL A 12 10.231 -6.782 -14.345 1.00 61.23 H new ATOM 0 HG21 VAL A 12 11.679 -4.094 -13.903 1.00 75.33 H new ATOM 0 HG22 VAL A 12 11.870 -5.083 -15.370 1.00 75.33 H new ATOM 0 HG23 VAL A 12 11.356 -3.384 -15.503 1.00 75.33 H new ATOM 204 N LYS A 13 9.162 -7.408 -16.510 1.00 62.23 N ATOM 205 CA LYS A 13 9.629 -8.711 -16.971 1.00 53.51 C ATOM 206 C LYS A 13 8.516 -9.462 -17.694 1.00 60.43 C ATOM 207 O LYS A 13 8.174 -10.586 -17.329 1.00 23.25 O ATOM 208 CB LYS A 13 10.136 -9.541 -15.790 1.00 13.22 C ATOM 209 CG LYS A 13 11.555 -9.199 -15.371 1.00 63.40 C ATOM 210 CD LYS A 13 12.162 -10.296 -14.513 1.00 24.34 C ATOM 211 CE LYS A 13 11.553 -10.315 -13.119 1.00 4.11 C ATOM 212 NZ LYS A 13 11.804 -9.042 -12.387 1.00 72.42 N ATOM 0 H LYS A 13 8.272 -7.431 -16.013 1.00 62.23 H new ATOM 0 HA LYS A 13 10.449 -8.549 -17.671 1.00 53.51 H new ATOM 0 HB2 LYS A 13 9.470 -9.393 -14.940 1.00 13.22 H new ATOM 0 HB3 LYS A 13 10.088 -10.598 -16.052 1.00 13.22 H new ATOM 0 HG2 LYS A 13 12.171 -9.047 -16.258 1.00 63.40 H new ATOM 0 HG3 LYS A 13 11.556 -8.260 -14.817 1.00 63.40 H new ATOM 0 HD2 LYS A 13 12.006 -11.262 -14.992 1.00 24.34 H new ATOM 0 HD3 LYS A 13 13.239 -10.147 -14.439 1.00 24.34 H new ATOM 0 HE2 LYS A 13 10.479 -10.485 -13.194 1.00 4.11 H new ATOM 0 HE3 LYS A 13 11.969 -11.148 -12.552 1.00 4.11 H new ATOM 0 HZ1 LYS A 13 11.705 -9.204 -11.365 1.00 72.42 H new ATOM 0 HZ2 LYS A 13 12.767 -8.707 -12.593 1.00 72.42 H new ATOM 0 HZ3 LYS A 13 11.116 -8.325 -12.692 1.00 72.42 H new ATOM 226 N ASN A 14 7.956 -8.835 -18.723 1.00 54.13 N ATOM 227 CA ASN A 14 6.882 -9.446 -19.498 1.00 51.24 C ATOM 228 C ASN A 14 7.115 -9.256 -20.994 1.00 60.42 C ATOM 229 O ASN A 14 6.370 -8.556 -21.680 1.00 61.10 O ATOM 230 CB ASN A 14 5.532 -8.845 -19.101 1.00 42.30 C ATOM 231 CG ASN A 14 4.364 -9.711 -19.532 1.00 2.04 C ATOM 232 OD1 ASN A 14 3.792 -10.446 -18.726 1.00 41.14 O ATOM 233 ND2 ASN A 14 4.005 -9.628 -20.807 1.00 61.24 N ATOM 0 H ASN A 14 8.228 -7.904 -19.040 1.00 54.13 H new ATOM 0 HA ASN A 14 6.874 -10.514 -19.282 1.00 51.24 H new ATOM 0 HB2 ASN A 14 5.501 -8.710 -18.020 1.00 42.30 H new ATOM 0 HB3 ASN A 14 5.432 -7.856 -19.548 1.00 42.30 H new ATOM 0 HD21 ASN A 14 3.226 -10.187 -21.155 1.00 61.24 H new ATOM 0 HD22 ASN A 14 4.508 -9.005 -21.439 1.00 61.24 H new ATOM 240 N PRO A 15 8.174 -9.896 -21.514 1.00 13.54 N ATOM 241 CA PRO A 15 8.529 -9.814 -22.933 1.00 62.14 C ATOM 242 C PRO A 15 7.529 -10.542 -23.824 1.00 73.43 C ATOM 243 O PRO A 15 7.493 -10.332 -25.037 1.00 20.11 O ATOM 244 CB PRO A 15 9.898 -10.497 -22.996 1.00 75.33 C ATOM 245 CG PRO A 15 9.913 -11.422 -21.829 1.00 21.34 C ATOM 246 CD PRO A 15 9.105 -10.748 -20.755 1.00 11.40 C ATOM 0 HA PRO A 15 8.533 -8.785 -23.293 1.00 62.14 H new ATOM 0 HB2 PRO A 15 10.027 -11.039 -23.933 1.00 75.33 H new ATOM 0 HB3 PRO A 15 10.707 -9.769 -22.935 1.00 75.33 H new ATOM 0 HG2 PRO A 15 9.483 -12.389 -22.092 1.00 21.34 H new ATOM 0 HG3 PRO A 15 10.933 -11.608 -21.491 1.00 21.34 H new ATOM 0 HD2 PRO A 15 8.574 -11.472 -20.137 1.00 11.40 H new ATOM 0 HD3 PRO A 15 9.735 -10.160 -20.087 1.00 11.40 H new ATOM 254 N LYS A 16 6.716 -11.400 -23.216 1.00 3.33 N ATOM 255 CA LYS A 16 5.713 -12.159 -23.953 1.00 1.22 C ATOM 256 C LYS A 16 4.704 -11.227 -24.615 1.00 54.41 C ATOM 257 O LYS A 16 4.331 -11.421 -25.772 1.00 64.14 O ATOM 258 CB LYS A 16 4.989 -13.130 -23.017 1.00 42.41 C ATOM 259 CG LYS A 16 4.355 -12.455 -21.813 1.00 21.10 C ATOM 260 CD LYS A 16 3.941 -13.469 -20.760 1.00 33.12 C ATOM 261 CE LYS A 16 5.128 -13.921 -19.923 1.00 50.33 C ATOM 262 NZ LYS A 16 4.703 -14.448 -18.597 1.00 64.41 N ATOM 0 H LYS A 16 6.733 -11.587 -22.213 1.00 3.33 H new ATOM 0 HA LYS A 16 6.222 -12.726 -24.732 1.00 1.22 H new ATOM 0 HB2 LYS A 16 4.216 -13.654 -23.578 1.00 42.41 H new ATOM 0 HB3 LYS A 16 5.697 -13.883 -22.670 1.00 42.41 H new ATOM 0 HG2 LYS A 16 5.060 -11.746 -21.379 1.00 21.10 H new ATOM 0 HG3 LYS A 16 3.483 -11.884 -22.132 1.00 21.10 H new ATOM 0 HD2 LYS A 16 3.182 -13.032 -20.111 1.00 33.12 H new ATOM 0 HD3 LYS A 16 3.486 -14.333 -21.245 1.00 33.12 H new ATOM 0 HE2 LYS A 16 5.679 -14.693 -20.461 1.00 50.33 H new ATOM 0 HE3 LYS A 16 5.811 -13.084 -19.779 1.00 50.33 H new ATOM 0 HZ1 LYS A 16 5.541 -14.745 -18.057 1.00 64.41 H new ATOM 0 HZ2 LYS A 16 4.199 -13.704 -18.073 1.00 64.41 H new ATOM 0 HZ3 LYS A 16 4.072 -15.263 -18.734 1.00 64.41 H new ATOM 276 N ARG A 17 4.266 -10.214 -23.874 1.00 55.24 N ATOM 277 CA ARG A 17 3.300 -9.252 -24.391 1.00 14.44 C ATOM 278 C ARG A 17 3.959 -7.898 -24.636 1.00 51.43 C ATOM 279 O ARG A 17 3.486 -7.104 -25.450 1.00 61.55 O ATOM 280 CB ARG A 17 2.134 -9.093 -23.413 1.00 75.12 C ATOM 281 CG ARG A 17 1.414 -10.396 -23.107 1.00 73.42 C ATOM 282 CD ARG A 17 -0.096 -10.234 -23.198 1.00 5.24 C ATOM 283 NE ARG A 17 -0.652 -9.613 -21.999 1.00 2.25 N ATOM 284 CZ ARG A 17 -1.930 -9.706 -21.648 1.00 23.21 C ATOM 285 NH1 ARG A 17 -2.779 -10.392 -22.401 1.00 23.13 N ATOM 286 NH2 ARG A 17 -2.361 -9.113 -20.542 1.00 25.12 N ATOM 0 H ARG A 17 4.565 -10.038 -22.915 1.00 55.24 H new ATOM 0 HA ARG A 17 2.921 -9.630 -25.341 1.00 14.44 H new ATOM 0 HB2 ARG A 17 2.507 -8.667 -22.482 1.00 75.12 H new ATOM 0 HB3 ARG A 17 1.419 -8.381 -23.826 1.00 75.12 H new ATOM 0 HG2 ARG A 17 1.741 -11.166 -23.806 1.00 73.42 H new ATOM 0 HG3 ARG A 17 1.685 -10.736 -22.108 1.00 73.42 H new ATOM 0 HD2 ARG A 17 -0.344 -9.627 -24.069 1.00 5.24 H new ATOM 0 HD3 ARG A 17 -0.557 -11.210 -23.348 1.00 5.24 H new ATOM 0 HE ARG A 17 -0.025 -9.078 -21.398 1.00 2.25 H new ATOM 0 HH11 ARG A 17 -2.451 -10.850 -23.252 1.00 23.13 H new ATOM 0 HH12 ARG A 17 -3.760 -10.462 -22.130 1.00 23.13 H new ATOM 0 HH21 ARG A 17 -1.711 -8.585 -19.960 1.00 25.12 H new ATOM 0 HH22 ARG A 17 -3.342 -9.185 -20.274 1.00 25.12 H new ATOM 300 N ARG A 18 5.053 -7.641 -23.927 1.00 12.44 N ATOM 301 CA ARG A 18 5.776 -6.382 -24.066 1.00 71.33 C ATOM 302 C ARG A 18 7.195 -6.624 -24.571 1.00 63.23 C ATOM 303 O ARG A 18 7.538 -7.732 -24.986 1.00 12.24 O ATOM 304 CB ARG A 18 5.818 -5.643 -22.728 1.00 4.41 C ATOM 305 CG ARG A 18 5.567 -4.149 -22.850 1.00 4.55 C ATOM 306 CD ARG A 18 4.915 -3.589 -21.595 1.00 24.23 C ATOM 307 NE ARG A 18 5.382 -2.239 -21.291 1.00 11.02 N ATOM 308 CZ ARG A 18 4.905 -1.147 -21.878 1.00 61.22 C ATOM 309 NH1 ARG A 18 3.953 -1.246 -22.795 1.00 51.15 N ATOM 310 NH2 ARG A 18 5.381 0.047 -21.548 1.00 34.21 N ATOM 0 H ARG A 18 5.458 -8.288 -23.250 1.00 12.44 H new ATOM 0 HA ARG A 18 5.249 -5.767 -24.796 1.00 71.33 H new ATOM 0 HB2 ARG A 18 5.072 -6.075 -22.060 1.00 4.41 H new ATOM 0 HB3 ARG A 18 6.792 -5.803 -22.265 1.00 4.41 H new ATOM 0 HG2 ARG A 18 6.510 -3.634 -23.032 1.00 4.55 H new ATOM 0 HG3 ARG A 18 4.927 -3.956 -23.711 1.00 4.55 H new ATOM 0 HD2 ARG A 18 3.833 -3.578 -21.723 1.00 24.23 H new ATOM 0 HD3 ARG A 18 5.129 -4.245 -20.751 1.00 24.23 H new ATOM 0 HE ARG A 18 6.114 -2.129 -20.590 1.00 11.02 H new ATOM 0 HH11 ARG A 18 3.585 -2.162 -23.051 1.00 51.15 H new ATOM 0 HH12 ARG A 18 3.588 -0.406 -23.244 1.00 51.15 H new ATOM 0 HH21 ARG A 18 6.114 0.127 -20.843 1.00 34.21 H new ATOM 0 HH22 ARG A 18 5.014 0.885 -21.999 1.00 34.21 H new ATOM 324 N PHE A 19 8.017 -5.580 -24.534 1.00 70.30 N ATOM 325 CA PHE A 19 9.399 -5.679 -24.989 1.00 51.52 C ATOM 326 C PHE A 19 10.369 -5.453 -23.834 1.00 4.44 C ATOM 327 O PHE A 19 10.236 -4.492 -23.076 1.00 12.24 O ATOM 328 CB PHE A 19 9.666 -4.661 -26.100 1.00 73.24 C ATOM 329 CG PHE A 19 9.368 -5.185 -27.476 1.00 50.34 C ATOM 330 CD1 PHE A 19 8.155 -5.795 -27.752 1.00 41.15 C ATOM 331 CD2 PHE A 19 10.301 -5.067 -28.494 1.00 2.32 C ATOM 332 CE1 PHE A 19 7.878 -6.277 -29.018 1.00 34.42 C ATOM 333 CE2 PHE A 19 10.029 -5.547 -29.761 1.00 3.11 C ATOM 334 CZ PHE A 19 8.817 -6.154 -30.023 1.00 15.10 C ATOM 0 H PHE A 19 7.750 -4.656 -24.194 1.00 70.30 H new ATOM 0 HA PHE A 19 9.555 -6.684 -25.381 1.00 51.52 H new ATOM 0 HB2 PHE A 19 9.062 -3.771 -25.920 1.00 73.24 H new ATOM 0 HB3 PHE A 19 10.710 -4.352 -26.056 1.00 73.24 H new ATOM 0 HD1 PHE A 19 7.417 -5.895 -26.969 1.00 41.15 H new ATOM 0 HD2 PHE A 19 11.252 -4.595 -28.295 1.00 2.32 H new ATOM 0 HE1 PHE A 19 6.928 -6.749 -29.221 1.00 34.42 H new ATOM 0 HE2 PHE A 19 10.764 -5.447 -30.546 1.00 3.11 H new ATOM 0 HZ PHE A 19 8.604 -6.532 -31.012 1.00 15.10 H new ATOM 344 N ARG A 20 11.346 -6.345 -23.706 1.00 33.34 N ATOM 345 CA ARG A 20 12.338 -6.245 -22.642 1.00 32.20 C ATOM 346 C ARG A 20 13.116 -4.937 -22.746 1.00 42.21 C ATOM 347 O ARG A 20 13.397 -4.455 -23.844 1.00 23.13 O ATOM 348 CB ARG A 20 13.302 -7.431 -22.702 1.00 24.10 C ATOM 349 CG ARG A 20 13.983 -7.595 -24.051 1.00 2.30 C ATOM 350 CD ARG A 20 13.663 -8.943 -24.677 1.00 22.34 C ATOM 351 NE ARG A 20 14.726 -9.919 -24.448 1.00 14.22 N ATOM 352 CZ ARG A 20 15.835 -9.981 -25.176 1.00 22.25 C ATOM 353 NH1 ARG A 20 16.027 -9.129 -26.173 1.00 14.21 N ATOM 354 NH2 ARG A 20 16.756 -10.897 -24.906 1.00 23.51 N ATOM 0 H ARG A 20 11.472 -7.145 -24.326 1.00 33.34 H new ATOM 0 HA ARG A 20 11.813 -6.260 -21.687 1.00 32.20 H new ATOM 0 HB2 ARG A 20 14.064 -7.308 -21.932 1.00 24.10 H new ATOM 0 HB3 ARG A 20 12.756 -8.344 -22.467 1.00 24.10 H new ATOM 0 HG2 ARG A 20 13.663 -6.797 -24.721 1.00 2.30 H new ATOM 0 HG3 ARG A 20 15.062 -7.496 -23.930 1.00 2.30 H new ATOM 0 HD2 ARG A 20 12.728 -9.322 -24.264 1.00 22.34 H new ATOM 0 HD3 ARG A 20 13.510 -8.818 -25.749 1.00 22.34 H new ATOM 0 HE ARG A 20 14.610 -10.589 -23.688 1.00 14.22 H new ATOM 0 HH11 ARG A 20 15.322 -8.423 -26.383 1.00 14.21 H new ATOM 0 HH12 ARG A 20 16.880 -9.180 -26.730 1.00 14.21 H new ATOM 0 HH21 ARG A 20 16.612 -11.554 -24.139 1.00 23.51 H new ATOM 0 HH22 ARG A 20 17.608 -10.944 -25.465 1.00 23.51 H new ATOM 368 N PHE A 21 13.461 -4.367 -21.596 1.00 41.44 N ATOM 369 CA PHE A 21 14.206 -3.113 -21.558 1.00 34.32 C ATOM 370 C PHE A 21 15.709 -3.373 -21.566 1.00 22.45 C ATOM 371 O PHE A 21 16.393 -3.106 -22.554 1.00 52.43 O ATOM 372 CB PHE A 21 13.823 -2.306 -20.316 1.00 33.25 C ATOM 373 CG PHE A 21 12.340 -2.218 -20.091 1.00 63.14 C ATOM 374 CD1 PHE A 21 11.479 -1.981 -21.151 1.00 20.04 C ATOM 375 CD2 PHE A 21 11.808 -2.373 -18.822 1.00 12.24 C ATOM 376 CE1 PHE A 21 10.115 -1.899 -20.947 1.00 15.22 C ATOM 377 CE2 PHE A 21 10.444 -2.292 -18.612 1.00 11.03 C ATOM 378 CZ PHE A 21 9.596 -2.056 -19.676 1.00 42.31 C ATOM 0 H PHE A 21 13.237 -4.753 -20.679 1.00 41.44 H new ATOM 0 HA PHE A 21 13.950 -2.540 -22.449 1.00 34.32 H new ATOM 0 HB2 PHE A 21 14.289 -2.759 -19.441 1.00 33.25 H new ATOM 0 HB3 PHE A 21 14.229 -1.299 -20.408 1.00 33.25 H new ATOM 0 HD1 PHE A 21 11.879 -1.859 -22.147 1.00 20.04 H new ATOM 0 HD2 PHE A 21 12.466 -2.559 -17.986 1.00 12.24 H new ATOM 0 HE1 PHE A 21 9.454 -1.712 -21.781 1.00 15.22 H new ATOM 0 HE2 PHE A 21 10.042 -2.413 -17.617 1.00 11.03 H new ATOM 0 HZ PHE A 21 8.530 -1.994 -19.515 1.00 42.31 H new ATOM 388 N THR A 22 16.219 -3.897 -20.455 1.00 60.21 N ATOM 389 CA THR A 22 17.641 -4.192 -20.332 1.00 31.31 C ATOM 390 C THR A 22 18.485 -3.134 -21.034 1.00 32.34 C ATOM 391 O THR A 22 19.452 -3.455 -21.723 1.00 62.41 O ATOM 392 CB THR A 22 17.980 -5.576 -20.918 1.00 44.55 C ATOM 393 OG1 THR A 22 19.374 -5.853 -20.743 1.00 62.31 O ATOM 394 CG2 THR A 22 17.628 -5.638 -22.397 1.00 11.30 C ATOM 0 H THR A 22 15.668 -4.126 -19.628 1.00 60.21 H new ATOM 0 HA THR A 22 17.874 -4.190 -19.267 1.00 31.31 H new ATOM 0 HB THR A 22 17.391 -6.325 -20.389 1.00 44.55 H new ATOM 0 HG1 THR A 22 19.904 -5.146 -21.167 1.00 62.31 H new ATOM 0 HG21 THR A 22 17.876 -6.624 -22.789 1.00 11.30 H new ATOM 0 HG22 THR A 22 16.561 -5.454 -22.525 1.00 11.30 H new ATOM 0 HG23 THR A 22 18.194 -4.880 -22.938 1.00 11.30 H new ATOM 402 N ALA A 23 18.112 -1.871 -20.853 1.00 23.42 N ATOM 403 CA ALA A 23 18.837 -0.766 -21.467 1.00 2.13 C ATOM 404 C ALA A 23 20.339 -0.901 -21.239 1.00 41.44 C ATOM 405 O ALA A 23 21.138 -0.628 -22.134 1.00 5.13 O ATOM 406 CB ALA A 23 18.336 0.562 -20.920 1.00 13.51 C ATOM 0 H ALA A 23 17.312 -1.588 -20.286 1.00 23.42 H new ATOM 0 HA ALA A 23 18.655 -0.796 -22.541 1.00 2.13 H new ATOM 0 HB1 ALA A 23 18.886 1.379 -21.387 1.00 13.51 H new ATOM 0 HB2 ALA A 23 17.274 0.668 -21.139 1.00 13.51 H new ATOM 0 HB3 ALA A 23 18.489 0.592 -19.841 1.00 13.51 H new ATOM 412 N ASN A 24 20.715 -1.322 -20.036 1.00 63.24 N ATOM 413 CA ASN A 24 22.122 -1.492 -19.691 1.00 41.43 C ATOM 414 C ASN A 24 22.272 -2.089 -18.295 1.00 72.04 C ATOM 415 O ASN A 24 21.814 -1.511 -17.309 1.00 30.35 O ATOM 416 CB ASN A 24 22.852 -0.149 -19.765 1.00 0.04 C ATOM 417 CG ASN A 24 24.322 -0.308 -20.102 1.00 1.34 C ATOM 418 OD1 ASN A 24 25.172 -0.361 -19.212 1.00 51.25 O ATOM 419 ND2 ASN A 24 24.628 -0.384 -21.392 1.00 3.15 N ATOM 0 H ASN A 24 20.065 -1.552 -19.284 1.00 63.24 H new ATOM 0 HA ASN A 24 22.566 -2.180 -20.410 1.00 41.43 H new ATOM 0 HB2 ASN A 24 22.375 0.480 -20.517 1.00 0.04 H new ATOM 0 HB3 ASN A 24 22.755 0.367 -18.810 1.00 0.04 H new ATOM 0 HD21 ASN A 24 25.601 -0.491 -21.680 1.00 3.15 H new ATOM 0 HD22 ASN A 24 23.890 -0.336 -22.095 1.00 3.15 H new ATOM 426 N LEU A 25 22.916 -3.248 -18.220 1.00 73.41 N ATOM 427 CA LEU A 25 23.127 -3.925 -16.945 1.00 41.21 C ATOM 428 C LEU A 25 24.183 -3.203 -16.114 1.00 41.02 C ATOM 429 O LEU A 25 24.891 -2.330 -16.615 1.00 44.42 O ATOM 430 CB LEU A 25 23.550 -5.376 -17.179 1.00 61.01 C ATOM 431 CG LEU A 25 22.514 -6.277 -17.851 1.00 73.23 C ATOM 432 CD1 LEU A 25 22.664 -6.228 -19.364 1.00 4.12 C ATOM 433 CD2 LEU A 25 22.643 -7.707 -17.347 1.00 21.10 C ATOM 0 H LEU A 25 23.301 -3.739 -19.027 1.00 73.41 H new ATOM 0 HA LEU A 25 22.186 -3.912 -16.395 1.00 41.21 H new ATOM 0 HB2 LEU A 25 24.453 -5.376 -17.790 1.00 61.01 H new ATOM 0 HB3 LEU A 25 23.815 -5.816 -16.218 1.00 61.01 H new ATOM 0 HG LEU A 25 21.521 -5.910 -17.593 1.00 73.23 H new ATOM 0 HD11 LEU A 25 21.918 -6.876 -19.825 1.00 4.12 H new ATOM 0 HD12 LEU A 25 22.520 -5.205 -19.711 1.00 4.12 H new ATOM 0 HD13 LEU A 25 23.661 -6.569 -19.642 1.00 4.12 H new ATOM 0 HD21 LEU A 25 21.898 -8.334 -17.836 1.00 21.10 H new ATOM 0 HD22 LEU A 25 23.640 -8.084 -17.574 1.00 21.10 H new ATOM 0 HD23 LEU A 25 22.484 -7.729 -16.269 1.00 21.10 H new ATOM 445 N SER A 26 24.284 -3.575 -14.842 1.00 64.42 N ATOM 446 CA SER A 26 25.253 -2.962 -13.941 1.00 62.41 C ATOM 447 C SER A 26 26.639 -3.569 -14.139 1.00 31.10 C ATOM 448 O SER A 26 27.621 -2.852 -14.320 1.00 42.42 O ATOM 449 CB SER A 26 24.810 -3.137 -12.487 1.00 24.10 C ATOM 450 OG SER A 26 23.679 -2.335 -12.199 1.00 14.44 O ATOM 0 H SER A 26 23.707 -4.298 -14.412 1.00 64.42 H new ATOM 0 HA SER A 26 25.305 -1.898 -14.172 1.00 62.41 H new ATOM 0 HB2 SER A 26 24.574 -4.184 -12.299 1.00 24.10 H new ATOM 0 HB3 SER A 26 25.629 -2.870 -11.819 1.00 24.10 H new ATOM 0 HG SER A 26 23.414 -2.466 -11.265 1.00 14.44 H new TER 456 SER A 26