USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 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= -0.105 K(o=-0.11,f=-0.62) USER MOD Single : A 11 SER OG : rot 113:sc= 1.25 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot -99:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.824 -0.240 -0.704 1.00 31.55 N ATOM 2 CA PRO A 1 2.673 -0.238 -1.611 1.00 60.14 C ATOM 3 C PRO A 1 2.887 -1.141 -2.822 1.00 4.24 C ATOM 4 O PRO A 1 3.525 -0.746 -3.798 1.00 30.11 O ATOM 5 CB PRO A 1 2.568 1.225 -2.048 1.00 4.32 C ATOM 6 CG PRO A 1 3.948 1.767 -1.892 1.00 35.34 C ATOM 7 CD PRO A 1 4.546 1.043 -0.717 1.00 70.23 C ATOM 0 H2 PRO A 1 4.462 -0.990 -0.969 1.00 31.55 H new ATOM 0 H3 PRO A 1 3.507 -0.440 0.245 1.00 31.55 H new ATOM 0 HA PRO A 1 1.773 -0.619 -1.128 1.00 60.14 H new ATOM 0 HB2 PRO A 1 2.225 1.306 -3.079 1.00 4.32 H new ATOM 0 HB3 PRO A 1 1.856 1.772 -1.431 1.00 4.32 H new ATOM 0 HG2 PRO A 1 4.537 1.601 -2.794 1.00 35.34 H new ATOM 0 HG3 PRO A 1 3.928 2.843 -1.718 1.00 35.34 H new ATOM 0 HD2 PRO A 1 5.620 0.899 -0.838 1.00 70.23 H new ATOM 0 HD3 PRO A 1 4.401 1.595 0.212 1.00 70.23 H new ATOM 15 N VAL A 2 2.350 -2.355 -2.751 1.00 45.21 N ATOM 16 CA VAL A 2 2.482 -3.313 -3.842 1.00 32.30 C ATOM 17 C VAL A 2 1.127 -3.622 -4.469 1.00 13.33 C ATOM 18 O VAL A 2 1.044 -4.307 -5.488 1.00 74.10 O ATOM 19 CB VAL A 2 3.123 -4.628 -3.360 1.00 3.13 C ATOM 20 CG1 VAL A 2 3.491 -5.509 -4.544 1.00 40.31 C ATOM 21 CG2 VAL A 2 4.344 -4.340 -2.499 1.00 63.23 C ATOM 0 H VAL A 2 1.820 -2.698 -1.950 1.00 45.21 H new ATOM 0 HA VAL A 2 3.129 -2.854 -4.589 1.00 32.30 H new ATOM 0 HB VAL A 2 2.395 -5.165 -2.751 1.00 3.13 H new ATOM 0 HG11 VAL A 2 3.942 -6.433 -4.183 1.00 40.31 H new ATOM 0 HG12 VAL A 2 2.593 -5.743 -5.116 1.00 40.31 H new ATOM 0 HG13 VAL A 2 4.201 -4.983 -5.182 1.00 40.31 H new ATOM 0 HG21 VAL A 2 4.785 -5.280 -2.167 1.00 63.23 H new ATOM 0 HG22 VAL A 2 5.077 -3.782 -3.082 1.00 63.23 H new ATOM 0 HG23 VAL A 2 4.046 -3.752 -1.631 1.00 63.23 H new ATOM 31 N PHE A 3 0.066 -3.111 -3.853 1.00 10.44 N ATOM 32 CA PHE A 3 -1.287 -3.332 -4.350 1.00 0.43 C ATOM 33 C PHE A 3 -1.559 -2.477 -5.584 1.00 14.21 C ATOM 34 O PHE A 3 -2.545 -2.684 -6.292 1.00 32.25 O ATOM 35 CB PHE A 3 -2.312 -3.014 -3.259 1.00 50.10 C ATOM 36 CG PHE A 3 -2.498 -1.543 -3.022 1.00 14.53 C ATOM 37 CD1 PHE A 3 -1.577 -0.826 -2.276 1.00 2.43 C ATOM 38 CD2 PHE A 3 -3.595 -0.876 -3.545 1.00 64.31 C ATOM 39 CE1 PHE A 3 -1.746 0.528 -2.055 1.00 54.23 C ATOM 40 CE2 PHE A 3 -3.769 0.478 -3.328 1.00 73.34 C ATOM 41 CZ PHE A 3 -2.843 1.181 -2.583 1.00 72.13 C ATOM 0 H PHE A 3 0.117 -2.541 -3.009 1.00 10.44 H new ATOM 0 HA PHE A 3 -1.378 -4.382 -4.629 1.00 0.43 H new ATOM 0 HB2 PHE A 3 -3.271 -3.454 -3.533 1.00 50.10 H new ATOM 0 HB3 PHE A 3 -1.999 -3.487 -2.328 1.00 50.10 H new ATOM 0 HD1 PHE A 3 -0.717 -1.331 -1.862 1.00 2.43 H new ATOM 0 HD2 PHE A 3 -4.322 -1.421 -4.129 1.00 64.31 H new ATOM 0 HE1 PHE A 3 -1.021 1.075 -1.470 1.00 54.23 H new ATOM 0 HE2 PHE A 3 -4.628 0.986 -3.741 1.00 73.34 H new ATOM 0 HZ PHE A 3 -2.976 2.239 -2.413 1.00 72.13 H new ATOM 51 N VAL A 4 -0.678 -1.514 -5.836 1.00 12.13 N ATOM 52 CA VAL A 4 -0.822 -0.627 -6.984 1.00 70.11 C ATOM 53 C VAL A 4 0.156 -1.000 -8.092 1.00 71.35 C ATOM 54 O VAL A 4 -0.128 -0.809 -9.275 1.00 4.10 O ATOM 55 CB VAL A 4 -0.596 0.844 -6.589 1.00 1.32 C ATOM 56 CG1 VAL A 4 -0.694 1.746 -7.810 1.00 13.55 C ATOM 57 CG2 VAL A 4 -1.593 1.268 -5.521 1.00 22.12 C ATOM 0 H VAL A 4 0.143 -1.328 -5.260 1.00 12.13 H new ATOM 0 HA VAL A 4 -1.842 -0.745 -7.349 1.00 70.11 H new ATOM 0 HB VAL A 4 0.408 0.941 -6.175 1.00 1.32 H new ATOM 0 HG11 VAL A 4 -0.532 2.782 -7.511 1.00 13.55 H new ATOM 0 HG12 VAL A 4 0.063 1.456 -8.539 1.00 13.55 H new ATOM 0 HG13 VAL A 4 -1.684 1.648 -8.256 1.00 13.55 H new ATOM 0 HG21 VAL A 4 -1.419 2.310 -5.254 1.00 22.12 H new ATOM 0 HG22 VAL A 4 -2.607 1.157 -5.905 1.00 22.12 H new ATOM 0 HG23 VAL A 4 -1.469 0.641 -4.638 1.00 22.12 H new ATOM 67 N SER A 5 1.309 -1.535 -7.702 1.00 14.40 N ATOM 68 CA SER A 5 2.331 -1.932 -8.663 1.00 22.24 C ATOM 69 C SER A 5 1.936 -3.223 -9.373 1.00 62.04 C ATOM 70 O SER A 5 2.337 -3.466 -10.512 1.00 31.22 O ATOM 71 CB SER A 5 3.678 -2.115 -7.960 1.00 33.24 C ATOM 72 OG SER A 5 4.708 -1.425 -8.644 1.00 44.34 O ATOM 0 H SER A 5 1.558 -1.703 -6.727 1.00 14.40 H new ATOM 0 HA SER A 5 2.422 -1.141 -9.408 1.00 22.24 H new ATOM 0 HB2 SER A 5 3.610 -1.750 -6.935 1.00 33.24 H new ATOM 0 HB3 SER A 5 3.922 -3.176 -7.904 1.00 33.24 H new ATOM 0 HG SER A 5 5.558 -1.556 -8.174 1.00 44.34 H new ATOM 78 N VAL A 6 1.147 -4.048 -8.693 1.00 31.20 N ATOM 79 CA VAL A 6 0.696 -5.314 -9.258 1.00 73.32 C ATOM 80 C VAL A 6 -0.509 -5.111 -10.170 1.00 41.32 C ATOM 81 O VAL A 6 -0.758 -5.908 -11.075 1.00 23.13 O ATOM 82 CB VAL A 6 0.325 -6.322 -8.154 1.00 1.34 C ATOM 83 CG1 VAL A 6 -0.937 -5.879 -7.428 1.00 64.14 C ATOM 84 CG2 VAL A 6 0.152 -7.715 -8.740 1.00 1.31 C ATOM 0 H VAL A 6 0.807 -3.862 -7.750 1.00 31.20 H new ATOM 0 HA VAL A 6 1.526 -5.713 -9.840 1.00 73.32 H new ATOM 0 HB VAL A 6 1.139 -6.356 -7.430 1.00 1.34 H new ATOM 0 HG11 VAL A 6 -1.183 -6.603 -6.652 1.00 64.14 H new ATOM 0 HG12 VAL A 6 -0.771 -4.902 -6.973 1.00 64.14 H new ATOM 0 HG13 VAL A 6 -1.761 -5.814 -8.138 1.00 64.14 H new ATOM 0 HG21 VAL A 6 -0.110 -8.414 -7.946 1.00 1.31 H new ATOM 0 HG22 VAL A 6 -0.642 -7.700 -9.486 1.00 1.31 H new ATOM 0 HG23 VAL A 6 1.084 -8.031 -9.209 1.00 1.31 H new ATOM 94 N TYR A 7 -1.253 -4.038 -9.927 1.00 14.03 N ATOM 95 CA TYR A 7 -2.434 -3.730 -10.725 1.00 11.10 C ATOM 96 C TYR A 7 -2.081 -2.803 -11.884 1.00 53.30 C ATOM 97 O TYR A 7 -2.778 -2.766 -12.899 1.00 44.44 O ATOM 98 CB TYR A 7 -3.512 -3.086 -9.852 1.00 10.43 C ATOM 99 CG TYR A 7 -4.842 -3.803 -9.904 1.00 10.13 C ATOM 100 CD1 TYR A 7 -5.467 -4.063 -11.117 1.00 42.21 C ATOM 101 CD2 TYR A 7 -5.473 -4.222 -8.739 1.00 15.42 C ATOM 102 CE1 TYR A 7 -6.682 -4.717 -11.169 1.00 33.11 C ATOM 103 CE2 TYR A 7 -6.688 -4.878 -8.781 1.00 54.03 C ATOM 104 CZ TYR A 7 -7.289 -5.123 -9.999 1.00 1.15 C ATOM 105 OH TYR A 7 -8.499 -5.776 -10.046 1.00 71.31 O ATOM 0 H TYR A 7 -1.059 -3.367 -9.184 1.00 14.03 H new ATOM 0 HA TYR A 7 -2.818 -4.664 -11.134 1.00 11.10 H new ATOM 0 HB2 TYR A 7 -3.163 -3.059 -8.820 1.00 10.43 H new ATOM 0 HB3 TYR A 7 -3.654 -2.052 -10.168 1.00 10.43 H new ATOM 0 HD1 TYR A 7 -4.994 -3.748 -12.036 1.00 42.21 H new ATOM 0 HD2 TYR A 7 -5.005 -4.032 -7.784 1.00 15.42 H new ATOM 0 HE1 TYR A 7 -7.155 -4.910 -12.121 1.00 33.11 H new ATOM 0 HE2 TYR A 7 -7.165 -5.197 -7.866 1.00 54.03 H new ATOM 0 HH TYR A 7 -8.789 -5.994 -9.136 1.00 71.31 H new ATOM 115 N LEU A 8 -0.995 -2.055 -11.725 1.00 64.32 N ATOM 116 CA LEU A 8 -0.547 -1.127 -12.758 1.00 24.41 C ATOM 117 C LEU A 8 0.470 -1.790 -13.682 1.00 30.32 C ATOM 118 O LEU A 8 0.851 -1.227 -14.707 1.00 23.20 O ATOM 119 CB LEU A 8 0.065 0.121 -12.119 1.00 65.41 C ATOM 120 CG LEU A 8 0.255 1.324 -13.044 1.00 35.24 C ATOM 121 CD1 LEU A 8 -0.069 2.616 -12.310 1.00 44.32 C ATOM 122 CD2 LEU A 8 1.674 1.359 -13.590 1.00 24.13 C ATOM 0 H LEU A 8 -0.408 -2.073 -10.891 1.00 64.32 H new ATOM 0 HA LEU A 8 -1.414 -0.836 -13.351 1.00 24.41 H new ATOM 0 HB2 LEU A 8 -0.568 0.425 -11.285 1.00 65.41 H new ATOM 0 HB3 LEU A 8 1.035 -0.148 -11.701 1.00 65.41 H new ATOM 0 HG LEU A 8 -0.432 1.225 -13.884 1.00 35.24 H new ATOM 0 HD11 LEU A 8 0.072 3.462 -12.983 1.00 44.32 H new ATOM 0 HD12 LEU A 8 -1.104 2.591 -11.969 1.00 44.32 H new ATOM 0 HD13 LEU A 8 0.593 2.722 -11.451 1.00 44.32 H new ATOM 0 HD21 LEU A 8 1.790 2.222 -14.246 1.00 24.13 H new ATOM 0 HD22 LEU A 8 2.380 1.434 -12.763 1.00 24.13 H new ATOM 0 HD23 LEU A 8 1.870 0.446 -14.153 1.00 24.13 H new ATOM 134 N ASN A 9 0.903 -2.991 -13.312 1.00 62.10 N ATOM 135 CA ASN A 9 1.874 -3.732 -14.109 1.00 5.03 C ATOM 136 C ASN A 9 1.185 -4.800 -14.952 1.00 52.13 C ATOM 137 O ASN A 9 1.522 -4.996 -16.120 1.00 74.21 O ATOM 138 CB ASN A 9 2.921 -4.381 -13.201 1.00 3.32 C ATOM 139 CG ASN A 9 3.725 -5.450 -13.916 1.00 54.44 C ATOM 140 OD1 ASN A 9 3.285 -6.593 -14.041 1.00 3.12 O ATOM 141 ND2 ASN A 9 4.909 -5.081 -14.391 1.00 31.12 N ATOM 0 H ASN A 9 0.597 -3.472 -12.466 1.00 62.10 H new ATOM 0 HA ASN A 9 2.369 -3.029 -14.779 1.00 5.03 H new ATOM 0 HB2 ASN A 9 3.597 -3.613 -12.824 1.00 3.32 H new ATOM 0 HB3 ASN A 9 2.425 -4.821 -12.336 1.00 3.32 H new ATOM 0 HD21 ASN A 9 5.494 -5.756 -14.883 1.00 31.12 H new ATOM 0 HD22 ASN A 9 5.233 -4.122 -14.264 1.00 31.12 H new ATOM 148 N ARG A 10 0.218 -5.486 -14.353 1.00 34.42 N ATOM 149 CA ARG A 10 -0.519 -6.535 -15.048 1.00 54.43 C ATOM 150 C ARG A 10 -1.539 -5.934 -16.012 1.00 62.51 C ATOM 151 O ARG A 10 -2.076 -6.629 -16.875 1.00 44.12 O ATOM 152 CB ARG A 10 -1.227 -7.444 -14.042 1.00 2.22 C ATOM 153 CG ARG A 10 -0.686 -8.864 -14.019 1.00 71.22 C ATOM 154 CD ARG A 10 -1.706 -9.840 -13.453 1.00 53.34 C ATOM 155 NE ARG A 10 -1.285 -10.387 -12.166 1.00 53.43 N ATOM 156 CZ ARG A 10 -2.121 -10.941 -11.295 1.00 4.54 C ATOM 157 NH1 ARG A 10 -3.415 -11.021 -11.571 1.00 1.24 N ATOM 158 NH2 ARG A 10 -1.661 -11.416 -10.144 1.00 35.00 N ATOM 0 H ARG A 10 -0.074 -5.335 -13.387 1.00 34.42 H new ATOM 0 HA ARG A 10 0.195 -7.127 -15.622 1.00 54.43 H new ATOM 0 HB2 ARG A 10 -1.133 -7.012 -13.046 1.00 2.22 H new ATOM 0 HB3 ARG A 10 -2.291 -7.473 -14.277 1.00 2.22 H new ATOM 0 HG2 ARG A 10 -0.413 -9.167 -15.030 1.00 71.22 H new ATOM 0 HG3 ARG A 10 0.224 -8.898 -13.419 1.00 71.22 H new ATOM 0 HD2 ARG A 10 -2.665 -9.335 -13.336 1.00 53.34 H new ATOM 0 HD3 ARG A 10 -1.859 -10.655 -14.160 1.00 53.34 H new ATOM 0 HE ARG A 10 -0.295 -10.341 -11.923 1.00 53.43 H new ATOM 0 HH11 ARG A 10 -3.772 -10.657 -12.454 1.00 1.24 H new ATOM 0 HH12 ARG A 10 -4.054 -11.447 -10.900 1.00 1.24 H new ATOM 0 HH21 ARG A 10 -0.666 -11.356 -9.929 1.00 35.00 H new ATOM 0 HH22 ARG A 10 -2.303 -11.841 -9.475 1.00 35.00 H new ATOM 172 N SER A 11 -1.801 -4.641 -15.858 1.00 0.50 N ATOM 173 CA SER A 11 -2.759 -3.948 -16.711 1.00 51.25 C ATOM 174 C SER A 11 -2.180 -3.720 -18.105 1.00 33.24 C ATOM 175 O SER A 11 -2.906 -3.731 -19.099 1.00 64.12 O ATOM 176 CB SER A 11 -3.156 -2.609 -16.087 1.00 2.24 C ATOM 177 OG SER A 11 -4.154 -2.784 -15.097 1.00 13.05 O ATOM 0 H SER A 11 -1.363 -4.051 -15.150 1.00 0.50 H new ATOM 0 HA SER A 11 -3.646 -4.575 -16.802 1.00 51.25 H new ATOM 0 HB2 SER A 11 -2.279 -2.136 -15.644 1.00 2.24 H new ATOM 0 HB3 SER A 11 -3.523 -1.937 -16.863 1.00 2.24 H new ATOM 0 HG SER A 11 -3.781 -2.573 -14.216 1.00 13.05 H new ATOM 183 N TRP A 12 -0.870 -3.514 -18.167 1.00 61.21 N ATOM 184 CA TRP A 12 -0.192 -3.284 -19.438 1.00 54.31 C ATOM 185 C TRP A 12 -0.546 -4.369 -20.448 1.00 73.44 C ATOM 186 O TRP A 12 -0.805 -4.082 -21.618 1.00 63.51 O ATOM 187 CB TRP A 12 1.322 -3.237 -19.231 1.00 3.31 C ATOM 188 CG TRP A 12 1.909 -1.874 -19.443 1.00 12.23 C ATOM 189 CD1 TRP A 12 2.745 -1.489 -20.452 1.00 33.11 C ATOM 190 CD2 TRP A 12 1.705 -0.717 -18.625 1.00 12.52 C ATOM 191 NE1 TRP A 12 3.073 -0.162 -20.310 1.00 73.25 N ATOM 192 CE2 TRP A 12 2.447 0.335 -19.198 1.00 31.30 C ATOM 193 CE3 TRP A 12 0.966 -0.465 -17.466 1.00 21.35 C ATOM 194 CZ2 TRP A 12 2.471 1.614 -18.649 1.00 51.11 C ATOM 195 CZ3 TRP A 12 0.991 0.805 -16.922 1.00 22.21 C ATOM 196 CH2 TRP A 12 1.739 1.832 -17.514 1.00 35.32 C ATOM 0 H TRP A 12 -0.256 -3.501 -17.353 1.00 61.21 H new ATOM 0 HA TRP A 12 -0.527 -2.324 -19.831 1.00 54.31 H new ATOM 0 HB2 TRP A 12 1.554 -3.571 -18.220 1.00 3.31 H new ATOM 0 HB3 TRP A 12 1.797 -3.940 -19.916 1.00 3.31 H new ATOM 0 HD1 TRP A 12 3.097 -2.133 -21.245 1.00 33.11 H new ATOM 0 HE1 TRP A 12 3.684 0.367 -20.932 1.00 73.25 H new ATOM 0 HE3 TRP A 12 0.385 -1.249 -17.003 1.00 21.35 H new ATOM 0 HZ2 TRP A 12 3.047 2.406 -19.103 1.00 51.11 H new ATOM 0 HZ3 TRP A 12 0.425 1.010 -16.026 1.00 22.21 H new ATOM 0 HH2 TRP A 12 1.737 2.814 -17.065 1.00 35.32 H new ATOM 207 N LEU A 13 -0.557 -5.616 -19.991 1.00 23.42 N ATOM 208 CA LEU A 13 -0.880 -6.746 -20.856 1.00 23.04 C ATOM 209 C LEU A 13 -2.267 -7.295 -20.538 1.00 62.45 C ATOM 210 O LEU A 13 -2.775 -8.168 -21.240 1.00 74.45 O ATOM 211 CB LEU A 13 0.167 -7.850 -20.698 1.00 20.34 C ATOM 212 CG LEU A 13 0.295 -8.459 -19.301 1.00 0.13 C ATOM 213 CD1 LEU A 13 -0.673 -9.619 -19.133 1.00 75.43 C ATOM 214 CD2 LEU A 13 1.725 -8.914 -19.046 1.00 54.02 C ATOM 0 H LEU A 13 -0.346 -5.871 -19.026 1.00 23.42 H new ATOM 0 HA LEU A 13 -0.876 -6.395 -21.888 1.00 23.04 H new ATOM 0 HB2 LEU A 13 -0.068 -8.649 -21.401 1.00 20.34 H new ATOM 0 HB3 LEU A 13 1.138 -7.447 -20.987 1.00 20.34 H new ATOM 0 HG LEU A 13 0.042 -7.693 -18.568 1.00 0.13 H new ATOM 0 HD11 LEU A 13 -0.567 -10.039 -18.133 1.00 75.43 H new ATOM 0 HD12 LEU A 13 -1.694 -9.264 -19.271 1.00 75.43 H new ATOM 0 HD13 LEU A 13 -0.453 -10.387 -19.874 1.00 75.43 H new ATOM 0 HD21 LEU A 13 1.797 -9.345 -18.047 1.00 54.02 H new ATOM 0 HD22 LEU A 13 2.006 -9.664 -19.786 1.00 54.02 H new ATOM 0 HD23 LEU A 13 2.398 -8.060 -19.122 1.00 54.02 H new ATOM 226 N GLY A 14 -2.875 -6.776 -19.476 1.00 52.24 N ATOM 227 CA GLY A 14 -4.199 -7.225 -19.086 1.00 41.22 C ATOM 228 C GLY A 14 -5.281 -6.721 -20.020 1.00 41.34 C ATOM 229 O GLY A 14 -6.326 -7.354 -20.171 1.00 74.30 O ATOM 0 H GLY A 14 -2.475 -6.053 -18.879 1.00 52.24 H new ATOM 0 HA2 GLY A 14 -4.219 -8.315 -19.067 1.00 41.22 H new ATOM 0 HA3 GLY A 14 -4.411 -6.884 -18.072 1.00 41.22 H new ATOM 233 N LEU A 15 -5.032 -5.577 -20.649 1.00 11.04 N ATOM 234 CA LEU A 15 -5.994 -4.986 -21.573 1.00 33.45 C ATOM 235 C LEU A 15 -5.283 -4.271 -22.716 1.00 44.22 C ATOM 236 O LEU A 15 -5.695 -3.190 -23.138 1.00 33.32 O ATOM 237 CB LEU A 15 -6.907 -4.007 -20.832 1.00 61.13 C ATOM 238 CG LEU A 15 -8.393 -4.077 -21.185 1.00 31.12 C ATOM 239 CD1 LEU A 15 -9.000 -5.378 -20.682 1.00 52.24 C ATOM 240 CD2 LEU A 15 -9.135 -2.881 -20.606 1.00 75.32 C ATOM 0 H LEU A 15 -4.172 -5.040 -20.536 1.00 11.04 H new ATOM 0 HA LEU A 15 -6.598 -5.790 -21.993 1.00 33.45 H new ATOM 0 HB2 LEU A 15 -6.800 -4.181 -19.761 1.00 61.13 H new ATOM 0 HB3 LEU A 15 -6.555 -2.994 -21.027 1.00 61.13 H new ATOM 0 HG LEU A 15 -8.491 -4.050 -22.270 1.00 31.12 H new ATOM 0 HD11 LEU A 15 -10.058 -5.410 -20.942 1.00 52.24 H new ATOM 0 HD12 LEU A 15 -8.487 -6.221 -21.144 1.00 52.24 H new ATOM 0 HD13 LEU A 15 -8.891 -5.436 -19.599 1.00 52.24 H new ATOM 0 HD21 LEU A 15 -10.191 -2.947 -20.867 1.00 75.32 H new ATOM 0 HD22 LEU A 15 -9.029 -2.877 -19.521 1.00 75.32 H new ATOM 0 HD23 LEU A 15 -8.717 -1.961 -21.015 1.00 75.32 H new ATOM 252 N ARG A 16 -4.213 -4.882 -23.215 1.00 40.31 N ATOM 253 CA ARG A 16 -3.445 -4.303 -24.311 1.00 24.42 C ATOM 254 C ARG A 16 -3.129 -2.836 -24.038 1.00 44.30 C ATOM 255 O ARG A 16 -3.231 -1.992 -24.929 1.00 0.23 O ATOM 256 CB ARG A 16 -4.214 -4.434 -25.626 1.00 72.44 C ATOM 257 CG ARG A 16 -3.371 -4.142 -26.857 1.00 12.11 C ATOM 258 CD ARG A 16 -3.222 -5.374 -27.736 1.00 14.20 C ATOM 259 NE ARG A 16 -4.197 -5.391 -28.824 1.00 4.12 N ATOM 260 CZ ARG A 16 -4.339 -6.407 -29.667 1.00 62.41 C ATOM 261 NH1 ARG A 16 -3.574 -7.484 -29.548 1.00 41.21 N ATOM 262 NH2 ARG A 16 -5.248 -6.348 -30.632 1.00 31.53 N ATOM 0 H ARG A 16 -3.859 -5.777 -22.878 1.00 40.31 H new ATOM 0 HA ARG A 16 -2.506 -4.850 -24.392 1.00 24.42 H new ATOM 0 HB2 ARG A 16 -4.616 -5.444 -25.703 1.00 72.44 H new ATOM 0 HB3 ARG A 16 -5.065 -3.753 -25.609 1.00 72.44 H new ATOM 0 HG2 ARG A 16 -3.830 -3.338 -27.431 1.00 12.11 H new ATOM 0 HG3 ARG A 16 -2.386 -3.792 -26.550 1.00 12.11 H new ATOM 0 HD2 ARG A 16 -2.215 -5.403 -28.151 1.00 14.20 H new ATOM 0 HD3 ARG A 16 -3.342 -6.270 -27.127 1.00 14.20 H new ATOM 0 HE ARG A 16 -4.802 -4.578 -28.942 1.00 4.12 H new ATOM 0 HH11 ARG A 16 -2.874 -7.533 -28.807 1.00 41.21 H new ATOM 0 HH12 ARG A 16 -3.685 -8.263 -30.197 1.00 41.21 H new ATOM 0 HH21 ARG A 16 -5.838 -5.522 -30.727 1.00 31.53 H new ATOM 0 HH22 ARG A 16 -5.356 -7.129 -31.279 1.00 31.53 H new ATOM 276 N PHE A 17 -2.745 -2.539 -22.801 1.00 44.50 N ATOM 277 CA PHE A 17 -2.415 -1.173 -22.410 1.00 50.21 C ATOM 278 C PHE A 17 -3.663 -0.295 -22.395 1.00 72.14 C ATOM 279 O PHE A 17 -3.634 0.854 -22.839 1.00 24.33 O ATOM 280 CB PHE A 17 -1.375 -0.583 -23.365 1.00 24.52 C ATOM 281 CG PHE A 17 -0.343 -1.578 -23.815 1.00 51.13 C ATOM 282 CD1 PHE A 17 0.632 -2.029 -22.940 1.00 42.34 C ATOM 283 CD2 PHE A 17 -0.349 -2.062 -25.113 1.00 70.44 C ATOM 284 CE1 PHE A 17 1.583 -2.943 -23.353 1.00 30.13 C ATOM 285 CE2 PHE A 17 0.599 -2.977 -25.531 1.00 60.33 C ATOM 286 CZ PHE A 17 1.566 -3.419 -24.649 1.00 53.03 C ATOM 0 H PHE A 17 -2.655 -3.226 -22.052 1.00 44.50 H new ATOM 0 HA PHE A 17 -1.999 -1.201 -21.403 1.00 50.21 H new ATOM 0 HB2 PHE A 17 -1.884 -0.179 -24.240 1.00 24.52 H new ATOM 0 HB3 PHE A 17 -0.874 0.251 -22.874 1.00 24.52 H new ATOM 0 HD1 PHE A 17 0.649 -1.662 -21.924 1.00 42.34 H new ATOM 0 HD2 PHE A 17 -1.103 -1.720 -25.806 1.00 70.44 H new ATOM 0 HE1 PHE A 17 2.339 -3.285 -22.662 1.00 30.13 H new ATOM 0 HE2 PHE A 17 0.584 -3.346 -26.546 1.00 60.33 H new ATOM 0 HZ PHE A 17 2.307 -4.135 -24.972 1.00 53.03 H new ATOM 296 N LEU A 18 -4.759 -0.844 -21.883 1.00 70.33 N ATOM 297 CA LEU A 18 -6.019 -0.113 -21.811 1.00 11.34 C ATOM 298 C LEU A 18 -6.520 -0.033 -20.372 1.00 73.32 C ATOM 299 O LEU A 18 -7.197 0.922 -19.992 1.00 42.50 O ATOM 300 CB LEU A 18 -7.073 -0.784 -22.694 1.00 3.44 C ATOM 301 CG LEU A 18 -8.254 0.092 -23.112 1.00 51.32 C ATOM 302 CD1 LEU A 18 -7.770 1.305 -23.892 1.00 63.54 C ATOM 303 CD2 LEU A 18 -9.249 -0.712 -23.936 1.00 62.13 C ATOM 0 H LEU A 18 -4.800 -1.793 -21.512 1.00 70.33 H new ATOM 0 HA LEU A 18 -5.844 0.900 -22.173 1.00 11.34 H new ATOM 0 HB2 LEU A 18 -6.582 -1.152 -23.595 1.00 3.44 H new ATOM 0 HB3 LEU A 18 -7.461 -1.654 -22.165 1.00 3.44 H new ATOM 0 HG LEU A 18 -8.758 0.443 -22.211 1.00 51.32 H new ATOM 0 HD11 LEU A 18 -8.625 1.917 -24.181 1.00 63.54 H new ATOM 0 HD12 LEU A 18 -7.097 1.894 -23.269 1.00 63.54 H new ATOM 0 HD13 LEU A 18 -7.241 0.975 -24.786 1.00 63.54 H new ATOM 0 HD21 LEU A 18 -10.083 -0.072 -24.225 1.00 62.13 H new ATOM 0 HD22 LEU A 18 -8.757 -1.093 -24.831 1.00 62.13 H new ATOM 0 HD23 LEU A 18 -9.621 -1.548 -23.343 1.00 62.13 H new ATOM 315 N ARG A 19 -6.182 -1.043 -19.577 1.00 11.34 N ATOM 316 CA ARG A 19 -6.597 -1.087 -18.180 1.00 10.44 C ATOM 317 C ARG A 19 -5.676 -0.234 -17.312 1.00 23.22 C ATOM 318 O ARG A 19 -6.033 0.147 -16.198 1.00 34.13 O ATOM 319 CB ARG A 19 -6.602 -2.530 -17.672 1.00 53.31 C ATOM 320 CG ARG A 19 -7.988 -3.151 -17.618 1.00 72.43 C ATOM 321 CD ARG A 19 -8.427 -3.411 -16.186 1.00 31.23 C ATOM 322 NE ARG A 19 -9.191 -2.294 -15.636 1.00 63.11 N ATOM 323 CZ ARG A 19 -10.472 -2.075 -15.909 1.00 40.23 C ATOM 324 NH1 ARG A 19 -11.130 -2.892 -16.720 1.00 44.13 N ATOM 325 NH2 ARG A 19 -11.098 -1.037 -15.370 1.00 53.42 N ATOM 0 H ARG A 19 -5.622 -1.841 -19.876 1.00 11.34 H new ATOM 0 HA ARG A 19 -7.607 -0.683 -18.115 1.00 10.44 H new ATOM 0 HB2 ARG A 19 -5.966 -3.136 -18.318 1.00 53.31 H new ATOM 0 HB3 ARG A 19 -6.162 -2.557 -16.675 1.00 53.31 H new ATOM 0 HG2 ARG A 19 -8.704 -2.488 -18.104 1.00 72.43 H new ATOM 0 HG3 ARG A 19 -7.990 -4.087 -18.176 1.00 72.43 H new ATOM 0 HD2 ARG A 19 -9.033 -4.316 -16.151 1.00 31.23 H new ATOM 0 HD3 ARG A 19 -7.550 -3.591 -15.565 1.00 31.23 H new ATOM 0 HE ARG A 19 -8.714 -1.647 -15.008 1.00 63.11 H new ATOM 0 HH11 ARG A 19 -10.652 -3.691 -17.136 1.00 44.13 H new ATOM 0 HH12 ARG A 19 -12.114 -2.721 -16.928 1.00 44.13 H new ATOM 0 HH21 ARG A 19 -10.595 -0.406 -14.745 1.00 53.42 H new ATOM 0 HH22 ARG A 19 -12.082 -0.869 -15.580 1.00 53.42 H new ATOM 339 N ALA A 20 -4.488 0.060 -17.831 1.00 12.44 N ATOM 340 CA ALA A 20 -3.516 0.868 -17.104 1.00 55.43 C ATOM 341 C ALA A 20 -3.465 2.290 -17.654 1.00 25.04 C ATOM 342 O ALA A 20 -3.357 3.256 -16.896 1.00 65.44 O ATOM 343 CB ALA A 20 -2.140 0.224 -17.171 1.00 4.35 C ATOM 0 H ALA A 20 -4.176 -0.249 -18.752 1.00 12.44 H new ATOM 0 HA ALA A 20 -3.830 0.920 -16.061 1.00 55.43 H new ATOM 0 HB1 ALA A 20 -1.424 0.838 -16.624 1.00 4.35 H new ATOM 0 HB2 ALA A 20 -2.181 -0.770 -16.725 1.00 4.35 H new ATOM 0 HB3 ALA A 20 -1.827 0.142 -18.212 1.00 4.35 H new ATOM 349 N LEU A 21 -3.541 2.412 -18.974 1.00 52.01 N ATOM 350 CA LEU A 21 -3.502 3.717 -19.625 1.00 72.24 C ATOM 351 C LEU A 21 -4.688 4.575 -19.196 1.00 42.33 C ATOM 352 O LEU A 21 -4.683 5.793 -19.378 1.00 20.14 O ATOM 353 CB LEU A 21 -3.503 3.550 -21.146 1.00 63.10 C ATOM 354 CG LEU A 21 -2.135 3.603 -21.827 1.00 61.34 C ATOM 355 CD1 LEU A 21 -2.275 3.378 -23.325 1.00 34.51 C ATOM 356 CD2 LEU A 21 -1.451 4.933 -21.548 1.00 42.02 C ATOM 0 H LEU A 21 -3.630 1.624 -19.615 1.00 52.01 H new ATOM 0 HA LEU A 21 -2.584 4.220 -19.321 1.00 72.24 H new ATOM 0 HB2 LEU A 21 -3.970 2.595 -21.386 1.00 63.10 H new ATOM 0 HB3 LEU A 21 -4.132 4.329 -21.577 1.00 63.10 H new ATOM 0 HG LEU A 21 -1.516 2.805 -21.417 1.00 61.34 H new ATOM 0 HD11 LEU A 21 -1.291 3.419 -23.793 1.00 34.51 H new ATOM 0 HD12 LEU A 21 -2.722 2.401 -23.506 1.00 34.51 H new ATOM 0 HD13 LEU A 21 -2.912 4.153 -23.751 1.00 34.51 H new ATOM 0 HD21 LEU A 21 -0.479 4.953 -22.041 1.00 42.02 H new ATOM 0 HD22 LEU A 21 -2.068 5.747 -21.930 1.00 42.02 H new ATOM 0 HD23 LEU A 21 -1.316 5.054 -20.473 1.00 42.02 H new ATOM 368 N ARG A 22 -5.701 3.933 -18.625 1.00 20.52 N ATOM 369 CA ARG A 22 -6.893 4.637 -18.169 1.00 1.33 C ATOM 370 C ARG A 22 -6.847 4.864 -16.660 1.00 61.43 C ATOM 371 O ARG A 22 -7.723 5.517 -16.093 1.00 11.33 O ATOM 372 CB ARG A 22 -8.151 3.849 -18.539 1.00 25.12 C ATOM 373 CG ARG A 22 -8.827 4.342 -19.807 1.00 54.11 C ATOM 374 CD ARG A 22 -7.918 4.195 -21.017 1.00 50.31 C ATOM 375 NE ARG A 22 -7.377 5.479 -21.454 1.00 41.42 N ATOM 376 CZ ARG A 22 -8.080 6.381 -22.130 1.00 41.31 C ATOM 377 NH1 ARG A 22 -9.345 6.141 -22.444 1.00 74.22 N ATOM 378 NH2 ARG A 22 -7.517 7.527 -22.493 1.00 13.02 N ATOM 0 H ARG A 22 -5.720 2.926 -18.467 1.00 20.52 H new ATOM 0 HA ARG A 22 -6.922 5.607 -18.665 1.00 1.33 H new ATOM 0 HB2 ARG A 22 -7.888 2.798 -18.662 1.00 25.12 H new ATOM 0 HB3 ARG A 22 -8.861 3.905 -17.714 1.00 25.12 H new ATOM 0 HG2 ARG A 22 -9.747 3.781 -19.972 1.00 54.11 H new ATOM 0 HG3 ARG A 22 -9.109 5.388 -19.687 1.00 54.11 H new ATOM 0 HD2 ARG A 22 -7.098 3.520 -20.774 1.00 50.31 H new ATOM 0 HD3 ARG A 22 -8.475 3.739 -21.835 1.00 50.31 H new ATOM 0 HE ARG A 22 -6.406 5.695 -21.228 1.00 41.42 H new ATOM 0 HH11 ARG A 22 -9.781 5.262 -22.167 1.00 74.22 H new ATOM 0 HH12 ARG A 22 -9.882 6.836 -22.963 1.00 74.22 H new ATOM 0 HH21 ARG A 22 -6.544 7.716 -22.253 1.00 13.02 H new ATOM 0 HH22 ARG A 22 -8.058 8.219 -23.012 1.00 13.02 H new ATOM 392 N LEU A 23 -5.820 4.319 -16.017 1.00 34.32 N ATOM 393 CA LEU A 23 -5.660 4.460 -14.574 1.00 2.32 C ATOM 394 C LEU A 23 -4.407 5.264 -14.242 1.00 25.34 C ATOM 395 O LEU A 23 -4.241 5.736 -13.117 1.00 5.42 O ATOM 396 CB LEU A 23 -5.587 3.083 -13.911 1.00 53.43 C ATOM 397 CG LEU A 23 -5.229 3.072 -12.425 1.00 33.22 C ATOM 398 CD1 LEU A 23 -6.134 2.113 -11.665 1.00 45.44 C ATOM 399 CD2 LEU A 23 -3.768 2.695 -12.231 1.00 44.41 C ATOM 0 H LEU A 23 -5.086 3.776 -16.472 1.00 34.32 H new ATOM 0 HA LEU A 23 -6.527 4.996 -14.188 1.00 2.32 H new ATOM 0 HB2 LEU A 23 -6.551 2.590 -14.036 1.00 53.43 H new ATOM 0 HB3 LEU A 23 -4.851 2.483 -14.446 1.00 53.43 H new ATOM 0 HG LEU A 23 -5.381 4.075 -12.027 1.00 33.22 H new ATOM 0 HD11 LEU A 23 -5.865 2.118 -10.609 1.00 45.44 H new ATOM 0 HD12 LEU A 23 -7.172 2.427 -11.776 1.00 45.44 H new ATOM 0 HD13 LEU A 23 -6.015 1.106 -12.065 1.00 45.44 H new ATOM 0 HD21 LEU A 23 -3.531 2.692 -11.167 1.00 44.41 H new ATOM 0 HD22 LEU A 23 -3.590 1.702 -12.645 1.00 44.41 H new ATOM 0 HD23 LEU A 23 -3.134 3.420 -12.742 1.00 44.41 H new ATOM 411 N ILE A 24 -3.529 5.416 -15.228 1.00 20.24 N ATOM 412 CA ILE A 24 -2.293 6.165 -15.041 1.00 3.05 C ATOM 413 C ILE A 24 -2.363 7.523 -15.731 1.00 31.12 C ATOM 414 O ILE A 24 -1.517 8.388 -15.507 1.00 23.20 O ATOM 415 CB ILE A 24 -1.077 5.389 -15.581 1.00 50.31 C ATOM 416 CG1 ILE A 24 0.222 5.999 -15.050 1.00 11.10 C ATOM 417 CG2 ILE A 24 -1.084 5.387 -17.102 1.00 71.15 C ATOM 418 CD1 ILE A 24 0.964 5.097 -14.089 1.00 2.00 C ATOM 0 H ILE A 24 -3.651 5.030 -16.164 1.00 20.24 H new ATOM 0 HA ILE A 24 -2.172 6.312 -13.968 1.00 3.05 H new ATOM 0 HB ILE A 24 -1.140 4.357 -15.235 1.00 50.31 H new ATOM 0 HG12 ILE A 24 0.874 6.235 -15.891 1.00 11.10 H new ATOM 0 HG13 ILE A 24 -0.006 6.940 -14.550 1.00 11.10 H new ATOM 0 HG21 ILE A 24 -0.219 4.835 -17.469 1.00 71.15 H new ATOM 0 HG22 ILE A 24 -1.997 4.912 -17.461 1.00 71.15 H new ATOM 0 HG23 ILE A 24 -1.041 6.413 -17.467 1.00 71.15 H new ATOM 0 HD11 ILE A 24 1.874 5.594 -13.753 1.00 2.00 H new ATOM 0 HD12 ILE A 24 0.330 4.881 -13.229 1.00 2.00 H new ATOM 0 HD13 ILE A 24 1.223 4.165 -14.591 1.00 2.00 H new ATOM 430 N GLN A 25 -3.379 7.703 -16.569 1.00 62.40 N ATOM 431 CA GLN A 25 -3.560 8.956 -17.291 1.00 50.41 C ATOM 432 C GLN A 25 -4.775 9.715 -16.768 1.00 1.33 C ATOM 433 O GLN A 25 -4.954 10.898 -17.060 1.00 33.23 O ATOM 434 CB GLN A 25 -3.718 8.689 -18.789 1.00 25.41 C ATOM 435 CG GLN A 25 -3.627 9.942 -19.644 1.00 13.32 C ATOM 436 CD GLN A 25 -3.281 9.640 -21.088 1.00 73.25 C ATOM 437 OE1 GLN A 25 -2.130 9.350 -21.416 1.00 32.04 O ATOM 438 NE2 GLN A 25 -4.279 9.706 -21.963 1.00 22.44 N ATOM 0 H GLN A 25 -4.089 6.997 -16.764 1.00 62.40 H new ATOM 0 HA GLN A 25 -2.673 9.569 -17.130 1.00 50.41 H new ATOM 0 HB2 GLN A 25 -2.948 7.986 -19.107 1.00 25.41 H new ATOM 0 HB3 GLN A 25 -4.681 8.209 -18.964 1.00 25.41 H new ATOM 0 HG2 GLN A 25 -4.578 10.473 -19.606 1.00 13.32 H new ATOM 0 HG3 GLN A 25 -2.873 10.609 -19.226 1.00 13.32 H new ATOM 0 HE21 GLN A 25 -5.218 9.950 -21.648 1.00 22.44 H new ATOM 0 HE22 GLN A 25 -4.106 9.512 -22.949 1.00 22.44 H new ATOM 447 N PHE A 26 -5.607 9.028 -15.993 1.00 33.40 N ATOM 448 CA PHE A 26 -6.807 9.636 -15.430 1.00 3.53 C ATOM 449 C PHE A 26 -6.443 10.741 -14.441 1.00 72.42 C ATOM 450 O PHE A 26 -7.238 11.644 -14.183 1.00 53.24 O ATOM 451 CB PHE A 26 -7.664 8.577 -14.735 1.00 73.30 C ATOM 452 CG PHE A 26 -7.330 8.393 -13.282 1.00 54.31 C ATOM 453 CD1 PHE A 26 -6.086 7.921 -12.898 1.00 20.41 C ATOM 454 CD2 PHE A 26 -8.261 8.693 -12.301 1.00 13.34 C ATOM 455 CE1 PHE A 26 -5.775 7.751 -11.562 1.00 13.13 C ATOM 456 CE2 PHE A 26 -7.956 8.526 -10.963 1.00 52.20 C ATOM 457 CZ PHE A 26 -6.712 8.053 -10.593 1.00 52.42 C ATOM 0 H PHE A 26 -5.472 8.049 -15.740 1.00 33.40 H new ATOM 0 HA PHE A 26 -7.379 10.076 -16.247 1.00 3.53 H new ATOM 0 HB2 PHE A 26 -8.714 8.854 -14.826 1.00 73.30 H new ATOM 0 HB3 PHE A 26 -7.540 7.625 -15.251 1.00 73.30 H new ATOM 0 HD1 PHE A 26 -5.350 7.683 -13.652 1.00 20.41 H new ATOM 0 HD2 PHE A 26 -9.236 9.061 -12.585 1.00 13.34 H new ATOM 0 HE1 PHE A 26 -4.801 7.383 -11.276 1.00 13.13 H new ATOM 0 HE2 PHE A 26 -8.690 8.765 -10.208 1.00 52.20 H new ATOM 0 HZ PHE A 26 -6.473 7.920 -9.548 1.00 52.42 H new ATOM 467 N SER A 27 -5.236 10.660 -13.891 1.00 31.24 N ATOM 468 CA SER A 27 -4.768 11.649 -12.927 1.00 3.00 C ATOM 469 C SER A 27 -3.606 12.456 -13.498 1.00 42.02 C ATOM 470 O SER A 27 -3.576 13.682 -13.392 1.00 35.52 O ATOM 471 CB SER A 27 -4.338 10.964 -11.629 1.00 22.54 C ATOM 472 OG SER A 27 -3.469 9.875 -11.890 1.00 72.20 O ATOM 0 H SER A 27 -4.565 9.920 -14.096 1.00 31.24 H new ATOM 0 HA SER A 27 -5.592 12.330 -12.714 1.00 3.00 H new ATOM 0 HB2 SER A 27 -3.838 11.685 -10.982 1.00 22.54 H new ATOM 0 HB3 SER A 27 -5.218 10.610 -11.092 1.00 22.54 H new ATOM 0 HG SER A 27 -3.976 9.037 -11.860 1.00 72.20 H new ATOM 478 N GLU A 28 -2.650 11.758 -14.104 1.00 52.33 N ATOM 479 CA GLU A 28 -1.485 12.410 -14.692 1.00 33.33 C ATOM 480 C GLU A 28 -0.810 13.332 -13.681 1.00 20.35 C ATOM 481 O GLU A 28 0.355 13.694 -13.838 1.00 42.33 O ATOM 482 CB GLU A 28 -1.891 13.206 -15.933 1.00 41.44 C ATOM 483 CG GLU A 28 -0.850 13.180 -17.040 1.00 50.41 C ATOM 484 CD GLU A 28 -0.677 14.530 -17.710 1.00 21.30 C ATOM 485 OE1 GLU A 28 -1.495 14.862 -18.593 1.00 12.31 O ATOM 486 OE2 GLU A 28 0.276 15.253 -17.352 1.00 62.50 O ATOM 0 H GLU A 28 -2.659 10.743 -14.201 1.00 52.33 H new ATOM 0 HA GLU A 28 -0.775 11.636 -14.982 1.00 33.33 H new ATOM 0 HB2 GLU A 28 -2.829 12.808 -16.319 1.00 41.44 H new ATOM 0 HB3 GLU A 28 -2.078 14.241 -15.646 1.00 41.44 H new ATOM 0 HG2 GLU A 28 0.106 12.858 -16.627 1.00 50.41 H new ATOM 0 HG3 GLU A 28 -1.139 12.442 -17.788 1.00 50.41 H new TER 493 GLU A 28