USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 234 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot -103:sc= -4.06! USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 3.367 -1.017 -3.641 1.00 22.21 N ATOM 16 CA VAL A 2 3.420 -2.207 -4.481 1.00 71.53 C ATOM 17 C VAL A 2 2.021 -2.656 -4.888 1.00 15.44 C ATOM 18 O VAL A 2 1.860 -3.556 -5.712 1.00 22.34 O ATOM 19 CB VAL A 2 4.131 -3.370 -3.764 1.00 3.02 C ATOM 20 CG1 VAL A 2 4.403 -4.510 -4.733 1.00 73.05 C ATOM 21 CG2 VAL A 2 5.422 -2.888 -3.120 1.00 45.10 C ATOM 0 HA VAL A 2 3.987 -1.939 -5.373 1.00 71.53 H new ATOM 0 HB VAL A 2 3.476 -3.743 -2.977 1.00 3.02 H new ATOM 0 HG11 VAL A 2 4.906 -5.322 -4.208 1.00 73.05 H new ATOM 0 HG12 VAL A 2 3.460 -4.872 -5.143 1.00 73.05 H new ATOM 0 HG13 VAL A 2 5.038 -4.154 -5.544 1.00 73.05 H new ATOM 0 HG21 VAL A 2 5.912 -3.722 -2.618 1.00 45.10 H new ATOM 0 HG22 VAL A 2 6.084 -2.487 -3.888 1.00 45.10 H new ATOM 0 HG23 VAL A 2 5.197 -2.108 -2.392 1.00 45.10 H new ATOM 31 N PHE A 3 1.009 -2.021 -4.304 1.00 42.23 N ATOM 32 CA PHE A 3 -0.378 -2.354 -4.605 1.00 72.31 C ATOM 33 C PHE A 3 -0.785 -1.809 -5.971 1.00 1.52 C ATOM 34 O PHE A 3 -1.676 -2.348 -6.627 1.00 51.41 O ATOM 35 CB PHE A 3 -1.305 -1.796 -3.523 1.00 52.25 C ATOM 36 CG PHE A 3 -2.732 -2.243 -3.667 1.00 62.31 C ATOM 37 CD1 PHE A 3 -3.597 -1.579 -4.521 1.00 15.02 C ATOM 38 CD2 PHE A 3 -3.207 -3.328 -2.948 1.00 11.02 C ATOM 39 CE1 PHE A 3 -4.911 -1.988 -4.656 1.00 22.34 C ATOM 40 CE2 PHE A 3 -4.519 -3.742 -3.079 1.00 32.12 C ATOM 41 CZ PHE A 3 -5.372 -3.071 -3.933 1.00 14.22 C ATOM 0 H PHE A 3 1.124 -1.273 -3.620 1.00 42.23 H new ATOM 0 HA PHE A 3 -0.468 -3.440 -4.626 1.00 72.31 H new ATOM 0 HB2 PHE A 3 -0.934 -2.102 -2.545 1.00 52.25 H new ATOM 0 HB3 PHE A 3 -1.269 -0.707 -3.551 1.00 52.25 H new ATOM 0 HD1 PHE A 3 -3.241 -0.732 -5.088 1.00 15.02 H new ATOM 0 HD2 PHE A 3 -2.545 -3.856 -2.278 1.00 11.02 H new ATOM 0 HE1 PHE A 3 -5.575 -1.462 -5.325 1.00 22.34 H new ATOM 0 HE2 PHE A 3 -4.877 -4.590 -2.514 1.00 32.12 H new ATOM 0 HZ PHE A 3 -6.398 -3.392 -4.035 1.00 14.22 H new ATOM 51 N VAL A 4 -0.125 -0.734 -6.393 1.00 31.34 N ATOM 52 CA VAL A 4 -0.417 -0.115 -7.680 1.00 5.22 C ATOM 53 C VAL A 4 0.432 -0.726 -8.789 1.00 24.22 C ATOM 54 O VAL A 4 -0.034 -0.907 -9.914 1.00 2.43 O ATOM 55 CB VAL A 4 -0.171 1.405 -7.639 1.00 52.35 C ATOM 56 CG1 VAL A 4 -0.450 2.028 -8.999 1.00 71.31 C ATOM 57 CG2 VAL A 4 -1.026 2.054 -6.561 1.00 52.04 C ATOM 0 H VAL A 4 0.615 -0.275 -5.862 1.00 31.34 H new ATOM 0 HA VAL A 4 -1.471 -0.300 -7.889 1.00 5.22 H new ATOM 0 HB VAL A 4 0.877 1.580 -7.394 1.00 52.35 H new ATOM 0 HG11 VAL A 4 -0.271 3.102 -8.951 1.00 71.31 H new ATOM 0 HG12 VAL A 4 0.209 1.583 -9.745 1.00 71.31 H new ATOM 0 HG13 VAL A 4 -1.488 1.845 -9.277 1.00 71.31 H new ATOM 0 HG21 VAL A 4 -0.839 3.128 -6.546 1.00 52.04 H new ATOM 0 HG22 VAL A 4 -2.079 1.872 -6.773 1.00 52.04 H new ATOM 0 HG23 VAL A 4 -0.773 1.628 -5.590 1.00 52.04 H new ATOM 67 N SER A 5 1.681 -1.044 -8.464 1.00 4.15 N ATOM 68 CA SER A 5 2.598 -1.633 -9.433 1.00 54.32 C ATOM 69 C SER A 5 2.131 -3.025 -9.846 1.00 34.32 C ATOM 70 O SER A 5 2.369 -3.465 -10.971 1.00 12.41 O ATOM 71 CB SER A 5 4.010 -1.708 -8.851 1.00 45.22 C ATOM 72 OG SER A 5 4.872 -0.776 -9.482 1.00 10.14 O ATOM 0 H SER A 5 2.081 -0.904 -7.536 1.00 4.15 H new ATOM 0 HA SER A 5 2.611 -0.996 -10.317 1.00 54.32 H new ATOM 0 HB2 SER A 5 3.976 -1.509 -7.780 1.00 45.22 H new ATOM 0 HB3 SER A 5 4.405 -2.716 -8.976 1.00 45.22 H new ATOM 0 HG SER A 5 5.768 -0.843 -9.091 1.00 10.14 H new ATOM 78 N VAL A 6 1.464 -3.716 -8.926 1.00 54.42 N ATOM 79 CA VAL A 6 0.961 -5.058 -9.193 1.00 64.11 C ATOM 80 C VAL A 6 -0.347 -5.010 -9.974 1.00 33.24 C ATOM 81 O VAL A 6 -0.709 -5.967 -10.658 1.00 74.32 O ATOM 82 CB VAL A 6 0.739 -5.844 -7.887 1.00 63.13 C ATOM 83 CG1 VAL A 6 2.063 -6.090 -7.180 1.00 63.01 C ATOM 84 CG2 VAL A 6 -0.230 -5.104 -6.979 1.00 15.23 C ATOM 0 H VAL A 6 1.260 -3.368 -7.989 1.00 54.42 H new ATOM 0 HA VAL A 6 1.718 -5.567 -9.790 1.00 64.11 H new ATOM 0 HB VAL A 6 0.302 -6.811 -8.135 1.00 63.13 H new ATOM 0 HG11 VAL A 6 1.886 -6.646 -6.260 1.00 63.01 H new ATOM 0 HG12 VAL A 6 2.722 -6.665 -7.831 1.00 63.01 H new ATOM 0 HG13 VAL A 6 2.531 -5.135 -6.942 1.00 63.01 H new ATOM 0 HG21 VAL A 6 -0.375 -5.673 -6.061 1.00 15.23 H new ATOM 0 HG22 VAL A 6 0.176 -4.122 -6.736 1.00 15.23 H new ATOM 0 HG23 VAL A 6 -1.187 -4.985 -7.488 1.00 15.23 H new ATOM 94 N TYR A 7 -1.053 -3.890 -9.866 1.00 41.12 N ATOM 95 CA TYR A 7 -2.323 -3.717 -10.560 1.00 74.34 C ATOM 96 C TYR A 7 -2.115 -3.068 -11.925 1.00 64.33 C ATOM 97 O TYR A 7 -2.919 -3.247 -12.841 1.00 31.02 O ATOM 98 CB TYR A 7 -3.277 -2.867 -9.719 1.00 43.34 C ATOM 99 CG TYR A 7 -4.446 -3.644 -9.158 1.00 54.55 C ATOM 100 CD1 TYR A 7 -4.283 -4.497 -8.075 1.00 34.24 C ATOM 101 CD2 TYR A 7 -5.715 -3.523 -9.712 1.00 52.32 C ATOM 102 CE1 TYR A 7 -5.349 -5.209 -7.560 1.00 32.34 C ATOM 103 CE2 TYR A 7 -6.787 -4.230 -9.203 1.00 11.23 C ATOM 104 CZ TYR A 7 -6.599 -5.072 -8.127 1.00 20.12 C ATOM 105 OH TYR A 7 -7.664 -5.779 -7.616 1.00 5.32 O ATOM 0 H TYR A 7 -0.767 -3.088 -9.304 1.00 41.12 H new ATOM 0 HA TYR A 7 -2.762 -4.703 -10.710 1.00 74.34 H new ATOM 0 HB2 TYR A 7 -2.721 -2.419 -8.896 1.00 43.34 H new ATOM 0 HB3 TYR A 7 -3.656 -2.048 -10.331 1.00 43.34 H new ATOM 0 HD1 TYR A 7 -3.306 -4.606 -7.627 1.00 34.24 H new ATOM 0 HD2 TYR A 7 -5.865 -2.865 -10.555 1.00 52.32 H new ATOM 0 HE1 TYR A 7 -5.204 -5.869 -6.718 1.00 32.34 H new ATOM 0 HE2 TYR A 7 -7.767 -4.124 -9.645 1.00 11.23 H new ATOM 0 HH TYR A 7 -8.472 -5.568 -8.128 1.00 5.32 H new ATOM 115 N LEU A 8 -1.028 -2.314 -12.054 1.00 75.44 N ATOM 116 CA LEU A 8 -0.711 -1.638 -13.307 1.00 71.14 C ATOM 117 C LEU A 8 0.219 -2.490 -14.166 1.00 14.23 C ATOM 118 O LEU A 8 0.486 -2.163 -15.321 1.00 53.22 O ATOM 119 CB LEU A 8 -0.064 -0.280 -13.027 1.00 73.54 C ATOM 120 CG LEU A 8 -0.138 0.744 -14.160 1.00 4.31 C ATOM 121 CD1 LEU A 8 -1.394 1.591 -14.033 1.00 12.53 C ATOM 122 CD2 LEU A 8 1.103 1.625 -14.163 1.00 64.04 C ATOM 0 H LEU A 8 -0.352 -2.156 -11.307 1.00 75.44 H new ATOM 0 HA LEU A 8 -1.641 -1.485 -13.854 1.00 71.14 H new ATOM 0 HB2 LEU A 8 -0.536 0.150 -12.144 1.00 73.54 H new ATOM 0 HB3 LEU A 8 0.985 -0.444 -12.780 1.00 73.54 H new ATOM 0 HG LEU A 8 -0.181 0.207 -15.107 1.00 4.31 H new ATOM 0 HD11 LEU A 8 -1.429 2.314 -14.848 1.00 12.53 H new ATOM 0 HD12 LEU A 8 -2.273 0.948 -14.080 1.00 12.53 H new ATOM 0 HD13 LEU A 8 -1.382 2.119 -13.080 1.00 12.53 H new ATOM 0 HD21 LEU A 8 1.034 2.348 -14.976 1.00 64.04 H new ATOM 0 HD22 LEU A 8 1.176 2.153 -13.212 1.00 64.04 H new ATOM 0 HD23 LEU A 8 1.989 1.005 -14.303 1.00 64.04 H new ATOM 134 N ASN A 9 0.707 -3.585 -13.592 1.00 71.05 N ATOM 135 CA ASN A 9 1.606 -4.485 -14.306 1.00 34.22 C ATOM 136 C ASN A 9 0.821 -5.564 -15.046 1.00 55.21 C ATOM 137 O ASN A 9 0.994 -5.757 -16.250 1.00 2.55 O ATOM 138 CB ASN A 9 2.591 -5.134 -13.331 1.00 54.11 C ATOM 139 CG ASN A 9 3.239 -6.378 -13.907 1.00 2.00 C ATOM 140 OD1 ASN A 9 4.096 -6.294 -14.787 1.00 74.24 O ATOM 141 ND2 ASN A 9 2.832 -7.541 -13.411 1.00 2.30 N ATOM 0 H ASN A 9 0.495 -3.870 -12.636 1.00 71.05 H new ATOM 0 HA ASN A 9 2.162 -3.898 -15.038 1.00 34.22 H new ATOM 0 HB2 ASN A 9 3.365 -4.413 -13.067 1.00 54.11 H new ATOM 0 HB3 ASN A 9 2.069 -5.393 -12.410 1.00 54.11 H new ATOM 0 HD21 ASN A 9 3.233 -8.412 -13.759 1.00 2.30 H new ATOM 0 HD22 ASN A 9 2.119 -7.563 -12.682 1.00 2.30 H new ATOM 148 N ARG A 10 -0.044 -6.264 -14.318 1.00 44.42 N ATOM 149 CA ARG A 10 -0.855 -7.323 -14.905 1.00 51.03 C ATOM 150 C ARG A 10 -1.838 -6.754 -15.924 1.00 15.43 C ATOM 151 O ARG A 10 -2.211 -7.426 -16.885 1.00 30.20 O ATOM 152 CB ARG A 10 -1.615 -8.077 -13.813 1.00 34.03 C ATOM 153 CG ARG A 10 -1.723 -9.572 -14.067 1.00 11.25 C ATOM 154 CD ARG A 10 -2.616 -10.249 -13.038 1.00 42.51 C ATOM 155 NE ARG A 10 -2.956 -11.615 -13.424 1.00 32.42 N ATOM 156 CZ ARG A 10 -3.648 -12.446 -12.652 1.00 31.01 C ATOM 157 NH1 ARG A 10 -4.071 -12.051 -11.459 1.00 52.32 N ATOM 158 NH2 ARG A 10 -3.919 -13.675 -13.073 1.00 5.00 N ATOM 0 H ARG A 10 -0.201 -6.116 -13.321 1.00 44.42 H new ATOM 0 HA ARG A 10 -0.187 -8.015 -15.418 1.00 51.03 H new ATOM 0 HB2 ARG A 10 -1.117 -7.915 -12.857 1.00 34.03 H new ATOM 0 HB3 ARG A 10 -2.618 -7.659 -13.725 1.00 34.03 H new ATOM 0 HG2 ARG A 10 -2.122 -9.744 -15.066 1.00 11.25 H new ATOM 0 HG3 ARG A 10 -0.730 -10.020 -14.039 1.00 11.25 H new ATOM 0 HD2 ARG A 10 -2.112 -10.260 -12.072 1.00 42.51 H new ATOM 0 HD3 ARG A 10 -3.530 -9.669 -12.914 1.00 42.51 H new ATOM 0 HE ARG A 10 -2.645 -11.950 -14.336 1.00 32.42 H new ATOM 0 HH11 ARG A 10 -3.865 -11.107 -11.132 1.00 52.32 H new ATOM 0 HH12 ARG A 10 -4.602 -12.691 -10.869 1.00 52.32 H new ATOM 0 HH21 ARG A 10 -3.596 -13.983 -13.990 1.00 5.00 H new ATOM 0 HH22 ARG A 10 -4.450 -14.312 -12.479 1.00 5.00 H new ATOM 172 N SER A 11 -2.255 -5.510 -15.705 1.00 72.43 N ATOM 173 CA SER A 11 -3.199 -4.852 -16.601 1.00 45.04 C ATOM 174 C SER A 11 -2.521 -4.459 -17.910 1.00 64.15 C ATOM 175 O SER A 11 -3.182 -4.265 -18.931 1.00 22.25 O ATOM 176 CB SER A 11 -3.792 -3.612 -15.929 1.00 75.54 C ATOM 177 OG SER A 11 -2.774 -2.787 -15.391 1.00 33.01 O ATOM 0 H SER A 11 -1.954 -4.939 -14.916 1.00 72.43 H new ATOM 0 HA SER A 11 -4.002 -5.555 -16.824 1.00 45.04 H new ATOM 0 HB2 SER A 11 -4.377 -3.047 -16.654 1.00 75.54 H new ATOM 0 HB3 SER A 11 -4.475 -3.916 -15.136 1.00 75.54 H new ATOM 0 HG SER A 11 -2.739 -2.903 -14.419 1.00 33.01 H new ATOM 183 N TRP A 12 -1.198 -4.344 -17.873 1.00 11.33 N ATOM 184 CA TRP A 12 -0.429 -3.974 -19.056 1.00 13.23 C ATOM 185 C TRP A 12 -0.613 -5.001 -20.167 1.00 62.13 C ATOM 186 O TRP A 12 -0.716 -4.647 -21.343 1.00 31.15 O ATOM 187 CB TRP A 12 1.054 -3.843 -18.705 1.00 13.10 C ATOM 188 CG TRP A 12 1.767 -2.807 -19.519 1.00 44.52 C ATOM 189 CD1 TRP A 12 2.015 -2.847 -20.862 1.00 5.24 C ATOM 190 CD2 TRP A 12 2.326 -1.578 -19.043 1.00 4.34 C ATOM 191 NE1 TRP A 12 2.695 -1.717 -21.248 1.00 42.11 N ATOM 192 CE2 TRP A 12 2.897 -0.922 -20.151 1.00 23.10 C ATOM 193 CE3 TRP A 12 2.399 -0.966 -17.788 1.00 74.31 C ATOM 194 CZ2 TRP A 12 3.532 0.312 -20.040 1.00 14.32 C ATOM 195 CZ3 TRP A 12 3.029 0.259 -17.679 1.00 73.33 C ATOM 196 CH2 TRP A 12 3.588 0.888 -18.800 1.00 32.15 C ATOM 0 H TRP A 12 -0.636 -4.502 -17.037 1.00 11.33 H new ATOM 0 HA TRP A 12 -0.797 -3.012 -19.412 1.00 13.23 H new ATOM 0 HB2 TRP A 12 1.149 -3.593 -17.648 1.00 13.10 H new ATOM 0 HB3 TRP A 12 1.541 -4.807 -18.850 1.00 13.10 H new ATOM 0 HD1 TRP A 12 1.720 -3.649 -21.523 1.00 5.24 H new ATOM 0 HE1 TRP A 12 3.000 -1.505 -22.198 1.00 42.11 H new ATOM 0 HE3 TRP A 12 1.970 -1.443 -16.919 1.00 74.31 H new ATOM 0 HZ2 TRP A 12 3.965 0.797 -20.902 1.00 14.32 H new ATOM 0 HZ3 TRP A 12 3.092 0.740 -16.714 1.00 73.33 H new ATOM 0 HH2 TRP A 12 4.072 1.846 -18.683 1.00 32.15 H new ATOM 207 N LEU A 13 -0.653 -6.274 -19.790 1.00 23.13 N ATOM 208 CA LEU A 13 -0.824 -7.354 -20.756 1.00 12.33 C ATOM 209 C LEU A 13 -2.190 -8.014 -20.597 1.00 70.14 C ATOM 210 O LEU A 13 -2.600 -8.822 -21.429 1.00 72.42 O ATOM 211 CB LEU A 13 0.282 -8.397 -20.586 1.00 51.44 C ATOM 212 CG LEU A 13 0.831 -9.008 -21.876 1.00 3.30 C ATOM 213 CD1 LEU A 13 1.438 -7.930 -22.761 1.00 60.11 C ATOM 214 CD2 LEU A 13 1.861 -10.083 -21.560 1.00 74.12 C ATOM 0 H LEU A 13 -0.569 -6.584 -18.822 1.00 23.13 H new ATOM 0 HA LEU A 13 -0.761 -6.927 -21.757 1.00 12.33 H new ATOM 0 HB2 LEU A 13 1.109 -7.936 -20.045 1.00 51.44 H new ATOM 0 HB3 LEU A 13 -0.099 -9.203 -19.959 1.00 51.44 H new ATOM 0 HG LEU A 13 0.005 -9.471 -22.417 1.00 3.30 H new ATOM 0 HD11 LEU A 13 1.823 -8.383 -23.674 1.00 60.11 H new ATOM 0 HD12 LEU A 13 0.674 -7.195 -23.015 1.00 60.11 H new ATOM 0 HD13 LEU A 13 2.252 -7.438 -22.229 1.00 60.11 H new ATOM 0 HD21 LEU A 13 2.241 -10.507 -22.489 1.00 74.12 H new ATOM 0 HD22 LEU A 13 2.685 -9.643 -20.998 1.00 74.12 H new ATOM 0 HD23 LEU A 13 1.396 -10.870 -20.966 1.00 74.12 H new ATOM 226 N GLY A 14 -2.891 -7.662 -19.524 1.00 33.01 N ATOM 227 CA GLY A 14 -4.204 -8.228 -19.277 1.00 75.32 C ATOM 228 C GLY A 14 -5.297 -7.519 -20.053 1.00 63.20 C ATOM 229 O GLY A 14 -6.371 -8.078 -20.279 1.00 40.01 O ATOM 0 H GLY A 14 -2.573 -6.995 -18.821 1.00 33.01 H new ATOM 0 HA2 GLY A 14 -4.198 -9.284 -19.547 1.00 75.32 H new ATOM 0 HA3 GLY A 14 -4.425 -8.173 -18.211 1.00 75.32 H new ATOM 233 N LEU A 15 -5.024 -6.285 -20.461 1.00 13.32 N ATOM 234 CA LEU A 15 -5.993 -5.497 -21.215 1.00 11.31 C ATOM 235 C LEU A 15 -5.307 -4.709 -22.327 1.00 33.42 C ATOM 236 O LEU A 15 -5.725 -3.602 -22.665 1.00 3.31 O ATOM 237 CB LEU A 15 -6.738 -4.540 -20.282 1.00 74.33 C ATOM 238 CG LEU A 15 -8.258 -4.703 -20.229 1.00 40.54 C ATOM 239 CD1 LEU A 15 -8.845 -4.691 -21.632 1.00 53.41 C ATOM 240 CD2 LEU A 15 -8.632 -5.987 -19.503 1.00 52.54 C ATOM 0 H LEU A 15 -4.140 -5.808 -20.283 1.00 13.32 H new ATOM 0 HA LEU A 15 -6.708 -6.183 -21.669 1.00 11.31 H new ATOM 0 HB2 LEU A 15 -6.344 -4.667 -19.274 1.00 74.33 H new ATOM 0 HB3 LEU A 15 -6.512 -3.518 -20.587 1.00 74.33 H new ATOM 0 HG LEU A 15 -8.675 -3.862 -19.675 1.00 40.54 H new ATOM 0 HD11 LEU A 15 -9.927 -4.808 -21.575 1.00 53.41 H new ATOM 0 HD12 LEU A 15 -8.608 -3.744 -22.118 1.00 53.41 H new ATOM 0 HD13 LEU A 15 -8.421 -5.512 -22.211 1.00 53.41 H new ATOM 0 HD21 LEU A 15 -9.717 -6.086 -19.475 1.00 52.54 H new ATOM 0 HD22 LEU A 15 -8.203 -6.840 -20.028 1.00 52.54 H new ATOM 0 HD23 LEU A 15 -8.244 -5.955 -18.485 1.00 52.54 H new ATOM 252 N ARG A 16 -4.254 -5.290 -22.893 1.00 53.10 N ATOM 253 CA ARG A 16 -3.511 -4.643 -23.968 1.00 34.12 C ATOM 254 C ARG A 16 -3.105 -3.227 -23.572 1.00 3.32 C ATOM 255 O ARG A 16 -3.121 -2.312 -24.395 1.00 55.42 O ATOM 256 CB ARG A 16 -4.351 -4.606 -25.246 1.00 41.51 C ATOM 257 CG ARG A 16 -3.549 -4.266 -26.492 1.00 1.02 C ATOM 258 CD ARG A 16 -3.511 -5.434 -27.465 1.00 42.42 C ATOM 259 NE ARG A 16 -3.258 -4.996 -28.835 1.00 52.14 N ATOM 260 CZ ARG A 16 -2.895 -5.817 -29.814 1.00 71.32 C ATOM 261 NH1 ARG A 16 -2.743 -7.113 -29.575 1.00 54.51 N ATOM 262 NH2 ARG A 16 -2.683 -5.343 -31.035 1.00 75.44 N ATOM 0 H ARG A 16 -3.896 -6.207 -22.625 1.00 53.10 H new ATOM 0 HA ARG A 16 -2.607 -5.223 -24.152 1.00 34.12 H new ATOM 0 HB2 ARG A 16 -4.829 -5.576 -25.385 1.00 41.51 H new ATOM 0 HB3 ARG A 16 -5.148 -3.872 -25.126 1.00 41.51 H new ATOM 0 HG2 ARG A 16 -3.987 -3.397 -26.982 1.00 1.02 H new ATOM 0 HG3 ARG A 16 -2.532 -3.994 -26.209 1.00 1.02 H new ATOM 0 HD2 ARG A 16 -2.735 -6.135 -27.159 1.00 42.42 H new ATOM 0 HD3 ARG A 16 -4.459 -5.970 -27.425 1.00 42.42 H new ATOM 0 HE ARG A 16 -3.366 -4.005 -29.052 1.00 52.14 H new ATOM 0 HH11 ARG A 16 -2.905 -7.481 -28.638 1.00 54.51 H new ATOM 0 HH12 ARG A 16 -2.464 -7.741 -30.329 1.00 54.51 H new ATOM 0 HH21 ARG A 16 -2.799 -4.347 -31.223 1.00 75.44 H new ATOM 0 HH22 ARG A 16 -2.404 -5.974 -31.786 1.00 75.44 H new ATOM 276 N PHE A 17 -2.740 -3.054 -22.306 1.00 11.44 N ATOM 277 CA PHE A 17 -2.331 -1.749 -21.800 1.00 4.34 C ATOM 278 C PHE A 17 -3.496 -0.764 -21.830 1.00 4.35 C ATOM 279 O PHE A 17 -3.327 0.404 -22.183 1.00 53.14 O ATOM 280 CB PHE A 17 -1.164 -1.201 -22.625 1.00 21.44 C ATOM 281 CG PHE A 17 -0.489 -0.016 -21.995 1.00 61.25 C ATOM 282 CD1 PHE A 17 -0.201 -0.005 -20.640 1.00 42.13 C ATOM 283 CD2 PHE A 17 -0.143 1.087 -22.759 1.00 61.24 C ATOM 284 CE1 PHE A 17 0.421 1.084 -20.058 1.00 73.13 C ATOM 285 CE2 PHE A 17 0.479 2.178 -22.183 1.00 40.20 C ATOM 286 CZ PHE A 17 0.760 2.177 -20.831 1.00 1.33 C ATOM 0 H PHE A 17 -2.719 -3.801 -21.612 1.00 11.44 H new ATOM 0 HA PHE A 17 -2.010 -1.873 -20.766 1.00 4.34 H new ATOM 0 HB2 PHE A 17 -0.429 -1.993 -22.771 1.00 21.44 H new ATOM 0 HB3 PHE A 17 -1.529 -0.919 -23.613 1.00 21.44 H new ATOM 0 HD1 PHE A 17 -0.465 -0.857 -20.031 1.00 42.13 H new ATOM 0 HD2 PHE A 17 -0.362 1.094 -23.817 1.00 61.24 H new ATOM 0 HE1 PHE A 17 0.641 1.080 -19.001 1.00 73.13 H new ATOM 0 HE2 PHE A 17 0.745 3.031 -22.790 1.00 40.20 H new ATOM 0 HZ PHE A 17 1.244 3.030 -20.379 1.00 1.33 H new ATOM 296 N LEU A 18 -4.677 -1.243 -21.456 1.00 50.34 N ATOM 297 CA LEU A 18 -5.872 -0.406 -21.440 1.00 43.44 C ATOM 298 C LEU A 18 -6.387 -0.219 -20.017 1.00 4.32 C ATOM 299 O LEU A 18 -6.877 0.852 -19.659 1.00 55.23 O ATOM 300 CB LEU A 18 -6.965 -1.026 -22.313 1.00 5.41 C ATOM 301 CG LEU A 18 -8.108 -0.095 -22.718 1.00 34.21 C ATOM 302 CD1 LEU A 18 -8.367 -0.187 -24.214 1.00 3.42 C ATOM 303 CD2 LEU A 18 -9.370 -0.429 -21.936 1.00 31.45 C ATOM 0 H LEU A 18 -4.833 -2.206 -21.160 1.00 50.34 H new ATOM 0 HA LEU A 18 -5.606 0.572 -21.842 1.00 43.44 H new ATOM 0 HB2 LEU A 18 -6.501 -1.415 -23.219 1.00 5.41 H new ATOM 0 HB3 LEU A 18 -7.388 -1.878 -21.781 1.00 5.41 H new ATOM 0 HG LEU A 18 -7.818 0.929 -22.482 1.00 34.21 H new ATOM 0 HD11 LEU A 18 -9.184 0.483 -24.484 1.00 3.42 H new ATOM 0 HD12 LEU A 18 -7.467 0.101 -24.757 1.00 3.42 H new ATOM 0 HD13 LEU A 18 -8.636 -1.211 -24.474 1.00 3.42 H new ATOM 0 HD21 LEU A 18 -10.173 0.244 -22.237 1.00 31.45 H new ATOM 0 HD22 LEU A 18 -9.663 -1.459 -22.141 1.00 31.45 H new ATOM 0 HD23 LEU A 18 -9.179 -0.311 -20.869 1.00 31.45 H new ATOM 315 N ARG A 19 -6.269 -1.267 -19.208 1.00 51.12 N ATOM 316 CA ARG A 19 -6.722 -1.218 -17.823 1.00 42.12 C ATOM 317 C ARG A 19 -5.764 -0.395 -16.967 1.00 24.22 C ATOM 318 O ARG A 19 -6.140 0.115 -15.912 1.00 70.21 O ATOM 319 CB ARG A 19 -6.845 -2.633 -17.254 1.00 42.42 C ATOM 320 CG ARG A 19 -8.272 -3.155 -17.223 1.00 41.43 C ATOM 321 CD ARG A 19 -8.921 -2.921 -15.868 1.00 54.13 C ATOM 322 NE ARG A 19 -10.298 -2.451 -15.995 1.00 75.30 N ATOM 323 CZ ARG A 19 -11.111 -2.268 -14.960 1.00 23.30 C ATOM 324 NH1 ARG A 19 -10.686 -2.514 -13.728 1.00 50.22 N ATOM 325 NH2 ARG A 19 -12.351 -1.838 -15.156 1.00 63.51 N ATOM 0 H ARG A 19 -5.864 -2.160 -19.488 1.00 51.12 H new ATOM 0 HA ARG A 19 -7.701 -0.740 -17.804 1.00 42.12 H new ATOM 0 HB2 ARG A 19 -6.232 -3.310 -17.850 1.00 42.42 H new ATOM 0 HB3 ARG A 19 -6.441 -2.645 -16.242 1.00 42.42 H new ATOM 0 HG2 ARG A 19 -8.858 -2.662 -17.998 1.00 41.43 H new ATOM 0 HG3 ARG A 19 -8.276 -4.221 -17.450 1.00 41.43 H new ATOM 0 HD2 ARG A 19 -8.906 -3.847 -15.294 1.00 54.13 H new ATOM 0 HD3 ARG A 19 -8.338 -2.189 -15.308 1.00 54.13 H new ATOM 0 HE ARG A 19 -10.655 -2.252 -16.930 1.00 75.30 H new ATOM 0 HH11 ARG A 19 -9.733 -2.844 -13.574 1.00 50.22 H new ATOM 0 HH12 ARG A 19 -11.312 -2.373 -12.935 1.00 50.22 H new ATOM 0 HH21 ARG A 19 -12.681 -1.648 -16.102 1.00 63.51 H new ATOM 0 HH22 ARG A 19 -12.974 -1.698 -14.361 1.00 63.51 H new ATOM 339 N ALA A 20 -4.523 -0.271 -17.428 1.00 74.33 N ATOM 340 CA ALA A 20 -3.512 0.490 -16.706 1.00 10.21 C ATOM 341 C ALA A 20 -3.325 1.874 -17.319 1.00 11.04 C ATOM 342 O ALA A 20 -3.152 2.862 -16.604 1.00 40.41 O ATOM 343 CB ALA A 20 -2.192 -0.266 -16.693 1.00 2.05 C ATOM 0 H ALA A 20 -4.194 -0.688 -18.299 1.00 74.33 H new ATOM 0 HA ALA A 20 -3.854 0.619 -15.679 1.00 10.21 H new ATOM 0 HB1 ALA A 20 -1.446 0.314 -16.150 1.00 2.05 H new ATOM 0 HB2 ALA A 20 -2.329 -1.230 -16.203 1.00 2.05 H new ATOM 0 HB3 ALA A 20 -1.854 -0.425 -17.717 1.00 2.05 H new ATOM 349 N LEU A 21 -3.360 1.938 -18.645 1.00 13.20 N ATOM 350 CA LEU A 21 -3.194 3.202 -19.355 1.00 20.05 C ATOM 351 C LEU A 21 -4.273 4.201 -18.948 1.00 23.22 C ATOM 352 O LEU A 21 -4.122 5.407 -19.145 1.00 72.44 O ATOM 353 CB LEU A 21 -3.241 2.971 -20.866 1.00 24.11 C ATOM 354 CG LEU A 21 -3.195 4.226 -21.738 1.00 65.25 C ATOM 355 CD1 LEU A 21 -1.868 4.948 -21.565 1.00 2.54 C ATOM 356 CD2 LEU A 21 -3.421 3.868 -23.200 1.00 34.30 C ATOM 0 H LEU A 21 -3.502 1.130 -19.251 1.00 13.20 H new ATOM 0 HA LEU A 21 -2.222 3.616 -19.087 1.00 20.05 H new ATOM 0 HB2 LEU A 21 -2.403 2.330 -21.142 1.00 24.11 H new ATOM 0 HB3 LEU A 21 -4.153 2.422 -21.101 1.00 24.11 H new ATOM 0 HG LEU A 21 -3.994 4.895 -21.420 1.00 65.25 H new ATOM 0 HD11 LEU A 21 -1.854 5.839 -22.193 1.00 2.54 H new ATOM 0 HD12 LEU A 21 -1.745 5.238 -20.522 1.00 2.54 H new ATOM 0 HD13 LEU A 21 -1.053 4.286 -21.856 1.00 2.54 H new ATOM 0 HD21 LEU A 21 -3.385 4.773 -23.806 1.00 34.30 H new ATOM 0 HD22 LEU A 21 -2.644 3.179 -23.530 1.00 34.30 H new ATOM 0 HD23 LEU A 21 -4.397 3.395 -23.312 1.00 34.30 H new ATOM 368 N ARG A 22 -5.359 3.691 -18.377 1.00 71.10 N ATOM 369 CA ARG A 22 -6.463 4.538 -17.941 1.00 45.43 C ATOM 370 C ARG A 22 -6.310 4.916 -16.471 1.00 35.54 C ATOM 371 O ARG A 22 -7.033 5.773 -15.960 1.00 71.35 O ATOM 372 CB ARG A 22 -7.798 3.826 -18.161 1.00 33.23 C ATOM 373 CG ARG A 22 -8.277 3.860 -19.603 1.00 14.13 C ATOM 374 CD ARG A 22 -8.693 5.263 -20.018 1.00 63.45 C ATOM 375 NE ARG A 22 -7.625 5.961 -20.729 1.00 53.52 N ATOM 376 CZ ARG A 22 -7.825 7.040 -21.478 1.00 41.14 C ATOM 377 NH1 ARG A 22 -9.045 7.541 -21.613 1.00 40.15 N ATOM 378 NH2 ARG A 22 -6.803 7.620 -22.094 1.00 5.31 N ATOM 0 H ARG A 22 -5.498 2.695 -18.205 1.00 71.10 H new ATOM 0 HA ARG A 22 -6.445 5.451 -18.536 1.00 45.43 H new ATOM 0 HB2 ARG A 22 -7.703 2.788 -17.843 1.00 33.23 H new ATOM 0 HB3 ARG A 22 -8.554 4.286 -17.525 1.00 33.23 H new ATOM 0 HG2 ARG A 22 -7.483 3.505 -20.260 1.00 14.13 H new ATOM 0 HG3 ARG A 22 -9.119 3.179 -19.724 1.00 14.13 H new ATOM 0 HD2 ARG A 22 -9.576 5.206 -20.655 1.00 63.45 H new ATOM 0 HD3 ARG A 22 -8.974 5.835 -19.134 1.00 63.45 H new ATOM 0 HE ARG A 22 -6.674 5.601 -20.646 1.00 53.52 H new ATOM 0 HH11 ARG A 22 -9.833 7.098 -21.141 1.00 40.15 H new ATOM 0 HH12 ARG A 22 -9.195 8.369 -22.189 1.00 40.15 H new ATOM 0 HH21 ARG A 22 -5.863 7.238 -21.993 1.00 5.31 H new ATOM 0 HH22 ARG A 22 -6.957 8.448 -22.669 1.00 5.31 H new ATOM 392 N LEU A 23 -5.367 4.270 -15.794 1.00 60.23 N ATOM 393 CA LEU A 23 -5.120 4.537 -14.382 1.00 22.45 C ATOM 394 C LEU A 23 -3.830 5.330 -14.195 1.00 34.24 C ATOM 395 O LEU A 23 -3.639 5.990 -13.173 1.00 21.11 O ATOM 396 CB LEU A 23 -5.042 3.224 -13.600 1.00 73.22 C ATOM 397 CG LEU A 23 -5.143 3.341 -12.079 1.00 10.20 C ATOM 398 CD1 LEU A 23 -6.599 3.343 -11.639 1.00 22.21 C ATOM 399 CD2 LEU A 23 -4.382 2.209 -11.405 1.00 45.01 C ATOM 0 H LEU A 23 -4.761 3.557 -16.201 1.00 60.23 H new ATOM 0 HA LEU A 23 -5.950 5.132 -14.000 1.00 22.45 H new ATOM 0 HB2 LEU A 23 -5.841 2.569 -13.948 1.00 73.22 H new ATOM 0 HB3 LEU A 23 -4.100 2.734 -13.845 1.00 73.22 H new ATOM 0 HG LEU A 23 -4.692 4.286 -11.776 1.00 10.20 H new ATOM 0 HD11 LEU A 23 -6.651 3.427 -10.553 1.00 22.21 H new ATOM 0 HD12 LEU A 23 -7.115 4.189 -12.093 1.00 22.21 H new ATOM 0 HD13 LEU A 23 -7.076 2.415 -11.954 1.00 22.21 H new ATOM 0 HD21 LEU A 23 -4.465 2.309 -10.323 1.00 45.01 H new ATOM 0 HD22 LEU A 23 -4.803 1.253 -11.715 1.00 45.01 H new ATOM 0 HD23 LEU A 23 -3.332 2.254 -11.694 1.00 45.01 H new ATOM 411 N ILE A 24 -2.951 5.262 -15.188 1.00 61.22 N ATOM 412 CA ILE A 24 -1.682 5.976 -15.134 1.00 45.33 C ATOM 413 C ILE A 24 -1.777 7.321 -15.847 1.00 1.13 C ATOM 414 O ILE A 24 -0.939 8.200 -15.648 1.00 0.23 O ATOM 415 CB ILE A 24 -0.544 5.152 -15.767 1.00 14.41 C ATOM 416 CG1 ILE A 24 0.813 5.773 -15.431 1.00 11.45 C ATOM 417 CG2 ILE A 24 -0.732 5.061 -17.274 1.00 31.51 C ATOM 418 CD1 ILE A 24 1.113 5.803 -13.948 1.00 51.42 C ATOM 0 H ILE A 24 -3.094 4.720 -16.040 1.00 61.22 H new ATOM 0 HA ILE A 24 -1.458 6.141 -14.080 1.00 45.33 H new ATOM 0 HB ILE A 24 -0.573 4.143 -15.355 1.00 14.41 H new ATOM 0 HG12 ILE A 24 1.596 5.212 -15.941 1.00 11.45 H new ATOM 0 HG13 ILE A 24 0.844 6.791 -15.821 1.00 11.45 H new ATOM 0 HG21 ILE A 24 0.079 4.476 -17.707 1.00 31.51 H new ATOM 0 HG22 ILE A 24 -1.684 4.579 -17.493 1.00 31.51 H new ATOM 0 HG23 ILE A 24 -0.726 6.063 -17.703 1.00 31.51 H new ATOM 0 HD11 ILE A 24 2.091 6.256 -13.784 1.00 51.42 H new ATOM 0 HD12 ILE A 24 0.351 6.389 -13.434 1.00 51.42 H new ATOM 0 HD13 ILE A 24 1.114 4.786 -13.556 1.00 51.42 H new ATOM 430 N GLN A 25 -2.804 7.474 -16.676 1.00 34.22 N ATOM 431 CA GLN A 25 -3.010 8.713 -17.417 1.00 62.50 C ATOM 432 C GLN A 25 -4.148 9.527 -16.811 1.00 72.03 C ATOM 433 O GLN A 25 -4.306 10.711 -17.111 1.00 75.52 O ATOM 434 CB GLN A 25 -3.310 8.409 -18.886 1.00 24.00 C ATOM 435 CG GLN A 25 -3.034 9.579 -19.817 1.00 74.53 C ATOM 436 CD GLN A 25 -1.569 9.699 -20.185 1.00 43.22 C ATOM 437 OE1 GLN A 25 -0.968 8.759 -20.706 1.00 50.13 O ATOM 438 NE2 GLN A 25 -0.984 10.861 -19.916 1.00 31.34 N ATOM 0 H GLN A 25 -3.507 6.756 -16.852 1.00 34.22 H new ATOM 0 HA GLN A 25 -2.094 9.301 -17.355 1.00 62.50 H new ATOM 0 HB2 GLN A 25 -2.711 7.555 -19.202 1.00 24.00 H new ATOM 0 HB3 GLN A 25 -4.356 8.118 -18.982 1.00 24.00 H new ATOM 0 HG2 GLN A 25 -3.625 9.462 -20.726 1.00 74.53 H new ATOM 0 HG3 GLN A 25 -3.362 10.503 -19.340 1.00 74.53 H new ATOM 0 HE21 GLN A 25 -1.520 11.614 -19.484 1.00 31.34 H new ATOM 0 HE22 GLN A 25 0.001 11.001 -20.142 1.00 31.34 H new ATOM 447 N PHE A 26 -4.939 8.885 -15.958 1.00 11.44 N ATOM 448 CA PHE A 26 -6.064 9.550 -15.310 1.00 72.04 C ATOM 449 C PHE A 26 -5.577 10.560 -14.276 1.00 12.50 C ATOM 450 O PHE A 26 -6.185 11.615 -14.088 1.00 64.52 O ATOM 451 CB PHE A 26 -6.977 8.520 -14.643 1.00 33.52 C ATOM 452 CG PHE A 26 -8.020 9.131 -13.752 1.00 13.04 C ATOM 453 CD1 PHE A 26 -8.972 9.995 -14.269 1.00 1.23 C ATOM 454 CD2 PHE A 26 -8.049 8.841 -12.397 1.00 54.21 C ATOM 455 CE1 PHE A 26 -9.932 10.560 -13.451 1.00 32.24 C ATOM 456 CE2 PHE A 26 -9.008 9.402 -11.574 1.00 44.50 C ATOM 457 CZ PHE A 26 -9.951 10.262 -12.102 1.00 1.11 C ATOM 0 H PHE A 26 -4.822 7.905 -15.699 1.00 11.44 H new ATOM 0 HA PHE A 26 -6.628 10.084 -16.075 1.00 72.04 H new ATOM 0 HB2 PHE A 26 -7.471 7.930 -15.415 1.00 33.52 H new ATOM 0 HB3 PHE A 26 -6.368 7.832 -14.057 1.00 33.52 H new ATOM 0 HD1 PHE A 26 -8.964 10.230 -15.323 1.00 1.23 H new ATOM 0 HD2 PHE A 26 -7.314 8.169 -11.979 1.00 54.21 H new ATOM 0 HE1 PHE A 26 -10.667 11.234 -13.866 1.00 32.24 H new ATOM 0 HE2 PHE A 26 -9.020 9.168 -10.520 1.00 44.50 H new ATOM 0 HZ PHE A 26 -10.702 10.701 -11.462 1.00 1.11 H new