USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 HIS : no HD1:sc= -0.164 K(o=-0.16,f=-0.68) USER MOD Single : A 1 HIS N :NH3+ 174:sc=-0.00318 (180deg=-0.0445) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0101 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -17.416 1.641 -2.010 1.00 0.00 N ATOM 2 CA HIS A 1 -16.597 2.892 -2.111 1.00 0.00 C ATOM 3 C HIS A 1 -16.961 3.885 -0.989 1.00 0.00 C ATOM 4 O HIS A 1 -16.734 5.074 -1.113 1.00 0.00 O ATOM 5 CB HIS A 1 -16.944 3.483 -3.482 1.00 0.00 C ATOM 6 CG HIS A 1 -15.697 4.018 -4.132 1.00 0.00 C ATOM 7 ND1 HIS A 1 -14.972 3.283 -5.057 1.00 0.00 N ATOM 8 CD2 HIS A 1 -15.036 5.215 -4.003 1.00 0.00 C ATOM 9 CE1 HIS A 1 -13.927 4.037 -5.445 1.00 0.00 C ATOM 10 NE2 HIS A 1 -13.918 5.224 -4.833 1.00 0.00 N ATOM 0 H1 HIS A 1 -17.225 1.034 -2.833 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.166 1.132 -1.138 1.00 0.00 H new ATOM 0 H3 HIS A 1 -18.426 1.888 -1.989 1.00 0.00 H new ATOM 0 HA HIS A 1 -15.532 2.686 -2.006 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -17.397 2.719 -4.114 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -17.679 4.281 -3.370 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -15.337 6.026 -3.356 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -13.186 3.721 -6.164 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -13.238 5.976 -4.949 1.00 0.00 H new ATOM 17 N SER A 2 -17.516 3.411 0.104 1.00 0.00 N ATOM 18 CA SER A 2 -17.887 4.333 1.225 1.00 0.00 C ATOM 19 C SER A 2 -17.014 4.048 2.455 1.00 0.00 C ATOM 20 O SER A 2 -17.504 3.955 3.566 1.00 0.00 O ATOM 21 CB SER A 2 -19.359 4.024 1.519 1.00 0.00 C ATOM 22 OG SER A 2 -19.516 2.627 1.745 1.00 0.00 O ATOM 0 H SER A 2 -17.727 2.426 0.267 1.00 0.00 H new ATOM 0 HA SER A 2 -17.736 5.382 0.969 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.691 4.584 2.393 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.982 4.340 0.682 1.00 0.00 H new ATOM 0 HG SER A 2 -20.457 2.430 1.935 1.00 0.00 H new ATOM 28 N VAL A 3 -15.722 3.901 2.255 1.00 0.00 N ATOM 29 CA VAL A 3 -14.784 3.609 3.394 1.00 0.00 C ATOM 30 C VAL A 3 -15.177 2.304 4.117 1.00 0.00 C ATOM 31 O VAL A 3 -14.753 2.051 5.229 1.00 0.00 O ATOM 32 CB VAL A 3 -14.887 4.816 4.344 1.00 0.00 C ATOM 33 CG1 VAL A 3 -13.797 4.724 5.416 1.00 0.00 C ATOM 34 CG2 VAL A 3 -14.701 6.117 3.552 1.00 0.00 C ATOM 0 H VAL A 3 -15.272 3.971 1.342 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.763 3.466 3.039 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.869 4.812 4.817 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.873 5.580 6.087 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -13.924 3.804 5.986 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -12.817 4.723 4.939 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -14.775 6.968 4.228 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.721 6.116 3.076 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -15.475 6.192 2.789 1.00 0.00 H new ATOM 44 N SER A 4 -15.971 1.467 3.489 1.00 0.00 N ATOM 45 CA SER A 4 -16.376 0.179 4.136 1.00 0.00 C ATOM 46 C SER A 4 -15.679 -1.008 3.459 1.00 0.00 C ATOM 47 O SER A 4 -15.619 -2.094 4.002 1.00 0.00 O ATOM 48 CB SER A 4 -17.890 0.091 3.949 1.00 0.00 C ATOM 49 OG SER A 4 -18.473 -0.525 5.093 1.00 0.00 O ATOM 0 H SER A 4 -16.355 1.621 2.557 1.00 0.00 H new ATOM 0 HA SER A 4 -16.095 0.148 5.189 1.00 0.00 H new ATOM 0 HB2 SER A 4 -18.308 1.087 3.806 1.00 0.00 H new ATOM 0 HB3 SER A 4 -18.124 -0.485 3.053 1.00 0.00 H new ATOM 0 HG SER A 4 -19.444 -0.581 4.975 1.00 0.00 H new ATOM 55 N HIS A 5 -15.148 -0.802 2.282 1.00 0.00 N ATOM 56 CA HIS A 5 -14.443 -1.906 1.562 1.00 0.00 C ATOM 57 C HIS A 5 -12.922 -1.721 1.677 1.00 0.00 C ATOM 58 O HIS A 5 -12.186 -1.946 0.734 1.00 0.00 O ATOM 59 CB HIS A 5 -14.897 -1.778 0.103 1.00 0.00 C ATOM 60 CG HIS A 5 -15.513 -3.075 -0.349 1.00 0.00 C ATOM 61 ND1 HIS A 5 -14.771 -4.074 -0.962 1.00 0.00 N ATOM 62 CD2 HIS A 5 -16.799 -3.550 -0.284 1.00 0.00 C ATOM 63 CE1 HIS A 5 -15.609 -5.089 -1.239 1.00 0.00 C ATOM 64 NE2 HIS A 5 -16.857 -4.822 -0.846 1.00 0.00 N ATOM 0 H HIS A 5 -15.172 0.088 1.785 1.00 0.00 H new ATOM 0 HA HIS A 5 -14.675 -2.888 1.974 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -15.619 -0.967 0.006 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -14.048 -1.526 -0.532 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -17.638 -3.018 0.139 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -15.309 -6.008 -1.721 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -17.677 -5.422 -0.938 1.00 0.00 H new ATOM 72 N ALA A 6 -12.450 -1.310 2.829 1.00 0.00 N ATOM 73 CA ALA A 6 -10.978 -1.107 3.013 1.00 0.00 C ATOM 74 C ALA A 6 -10.360 -2.239 3.848 1.00 0.00 C ATOM 75 O ALA A 6 -9.174 -2.234 4.121 1.00 0.00 O ATOM 76 CB ALA A 6 -10.851 0.233 3.742 1.00 0.00 C ATOM 0 H ALA A 6 -13.020 -1.106 3.650 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.449 -1.110 2.060 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.798 0.455 3.915 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -11.293 1.022 3.133 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.372 0.178 4.698 1.00 0.00 H new ATOM 82 N ARG A 7 -11.147 -3.211 4.246 1.00 0.00 N ATOM 83 CA ARG A 7 -10.597 -4.346 5.053 1.00 0.00 C ATOM 84 C ARG A 7 -9.533 -5.110 4.245 1.00 0.00 C ATOM 85 O ARG A 7 -8.444 -5.338 4.738 1.00 0.00 O ATOM 86 CB ARG A 7 -11.796 -5.250 5.371 1.00 0.00 C ATOM 87 CG ARG A 7 -11.674 -5.777 6.805 1.00 0.00 C ATOM 88 CD ARG A 7 -11.389 -7.283 6.783 1.00 0.00 C ATOM 89 NE ARG A 7 -10.002 -7.413 6.247 1.00 0.00 N ATOM 90 CZ ARG A 7 -9.681 -8.436 5.502 1.00 0.00 C ATOM 91 NH1 ARG A 7 -10.132 -8.517 4.277 1.00 0.00 N ATOM 92 NH2 ARG A 7 -8.912 -9.378 5.984 1.00 0.00 N ATOM 0 H ARG A 7 -12.146 -3.267 4.047 1.00 0.00 H new ATOM 0 HA ARG A 7 -10.111 -3.998 5.964 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -12.726 -4.693 5.255 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -11.834 -6.083 4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -10.873 -5.254 7.327 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -12.595 -5.580 7.354 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.467 -7.713 7.782 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -12.105 -7.810 6.153 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.304 -6.701 6.463 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -10.733 -7.782 3.905 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.882 -9.315 3.693 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.564 -9.313 6.941 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.660 -10.178 5.403 1.00 0.00 H new ATOM 106 N PRO A 8 -9.870 -5.475 3.022 1.00 0.00 N ATOM 107 CA PRO A 8 -8.905 -6.204 2.161 1.00 0.00 C ATOM 108 C PRO A 8 -7.836 -5.238 1.630 1.00 0.00 C ATOM 109 O PRO A 8 -7.799 -4.076 1.994 1.00 0.00 O ATOM 110 CB PRO A 8 -9.769 -6.740 1.022 1.00 0.00 C ATOM 111 CG PRO A 8 -10.946 -5.820 0.955 1.00 0.00 C ATOM 112 CD PRO A 8 -11.155 -5.254 2.335 1.00 0.00 C ATOM 0 HA PRO A 8 -8.371 -6.995 2.687 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.220 -6.746 0.080 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.082 -7.766 1.215 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.768 -5.021 0.235 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.834 -6.357 0.622 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -11.407 -4.194 2.296 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.973 -5.757 2.851 1.00 0.00 H new ATOM 120 N ARG A 9 -6.972 -5.709 0.766 1.00 0.00 N ATOM 121 CA ARG A 9 -5.906 -4.821 0.200 1.00 0.00 C ATOM 122 C ARG A 9 -6.406 -4.093 -1.060 1.00 0.00 C ATOM 123 O ARG A 9 -5.619 -3.652 -1.877 1.00 0.00 O ATOM 124 CB ARG A 9 -4.756 -5.767 -0.153 1.00 0.00 C ATOM 125 CG ARG A 9 -4.007 -6.164 1.122 1.00 0.00 C ATOM 126 CD ARG A 9 -3.371 -7.544 0.932 1.00 0.00 C ATOM 127 NE ARG A 9 -2.638 -7.812 2.202 1.00 0.00 N ATOM 128 CZ ARG A 9 -1.476 -8.411 2.173 1.00 0.00 C ATOM 129 NH1 ARG A 9 -0.418 -7.763 1.764 1.00 0.00 N ATOM 130 NH2 ARG A 9 -1.377 -9.658 2.553 1.00 0.00 N ATOM 0 H ARG A 9 -6.957 -6.671 0.427 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.607 -4.046 0.906 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.143 -6.656 -0.651 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.074 -5.282 -0.851 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.238 -5.426 1.350 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.693 -6.181 1.969 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.129 -8.305 0.746 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.695 -7.552 0.077 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.043 -7.528 3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.499 -6.790 1.468 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.489 -8.230 1.741 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.205 -10.161 2.871 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.472 -10.127 2.531 1.00 0.00 H new ATOM 144 N TRP A 10 -7.703 -3.958 -1.226 1.00 0.00 N ATOM 145 CA TRP A 10 -8.240 -3.254 -2.434 1.00 0.00 C ATOM 146 C TRP A 10 -7.974 -1.747 -2.323 1.00 0.00 C ATOM 147 O TRP A 10 -7.188 -1.194 -3.068 1.00 0.00 O ATOM 148 CB TRP A 10 -9.748 -3.547 -2.433 1.00 0.00 C ATOM 149 CG TRP A 10 -10.228 -3.726 -3.838 1.00 0.00 C ATOM 150 CD1 TRP A 10 -10.210 -2.768 -4.794 1.00 0.00 C ATOM 151 CD2 TRP A 10 -10.800 -4.914 -4.459 1.00 0.00 C ATOM 152 NE1 TRP A 10 -10.731 -3.294 -5.962 1.00 0.00 N ATOM 153 CE2 TRP A 10 -11.110 -4.614 -5.806 1.00 0.00 C ATOM 154 CE3 TRP A 10 -11.076 -6.210 -3.987 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -11.674 -5.566 -6.656 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -11.644 -7.171 -4.839 1.00 0.00 C ATOM 157 CH2 TRP A 10 -11.943 -6.849 -6.171 1.00 0.00 C ATOM 0 H TRP A 10 -8.410 -4.305 -0.578 1.00 0.00 H new ATOM 0 HA TRP A 10 -7.768 -3.591 -3.357 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.953 -4.446 -1.851 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.287 -2.728 -1.956 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.848 -1.759 -4.666 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.824 -2.771 -6.833 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.850 -6.468 -2.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.901 -5.313 -7.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -11.852 -8.163 -4.467 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.381 -7.592 -6.821 1.00 0.00 H new ATOM 168 N PHE A 11 -8.614 -1.085 -1.389 1.00 0.00 N ATOM 169 CA PHE A 11 -8.392 0.385 -1.212 1.00 0.00 C ATOM 170 C PHE A 11 -7.040 0.637 -0.525 1.00 0.00 C ATOM 171 O PHE A 11 -6.431 1.674 -0.699 1.00 0.00 O ATOM 172 CB PHE A 11 -9.545 0.861 -0.318 1.00 0.00 C ATOM 173 CG PHE A 11 -10.395 1.861 -1.067 1.00 0.00 C ATOM 174 CD1 PHE A 11 -11.470 1.421 -1.850 1.00 0.00 C ATOM 175 CD2 PHE A 11 -10.110 3.228 -0.975 1.00 0.00 C ATOM 176 CE1 PHE A 11 -12.260 2.349 -2.541 1.00 0.00 C ATOM 177 CE2 PHE A 11 -10.898 4.156 -1.666 1.00 0.00 C ATOM 178 CZ PHE A 11 -11.973 3.716 -2.449 1.00 0.00 C ATOM 0 H PHE A 11 -9.282 -1.501 -0.740 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.371 0.915 -2.164 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.154 0.011 -0.011 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.149 1.315 0.591 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -11.690 0.366 -1.921 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.282 3.567 -0.371 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.089 2.010 -3.144 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -10.677 5.211 -1.595 1.00 0.00 H new ATOM 0 HZ PHE A 11 -12.581 4.432 -2.982 1.00 0.00 H new ATOM 188 N TRP A 12 -6.574 -0.311 0.254 1.00 0.00 N ATOM 189 CA TRP A 12 -5.266 -0.147 0.963 1.00 0.00 C ATOM 190 C TRP A 12 -4.080 -0.429 0.022 1.00 0.00 C ATOM 191 O TRP A 12 -2.936 -0.227 0.385 1.00 0.00 O ATOM 192 CB TRP A 12 -5.328 -1.175 2.103 1.00 0.00 C ATOM 193 CG TRP A 12 -4.062 -1.147 2.899 1.00 0.00 C ATOM 194 CD1 TRP A 12 -3.008 -1.968 2.700 1.00 0.00 C ATOM 195 CD2 TRP A 12 -3.705 -0.281 4.014 1.00 0.00 C ATOM 196 NE1 TRP A 12 -2.022 -1.659 3.617 1.00 0.00 N ATOM 197 CE2 TRP A 12 -2.403 -0.626 4.450 1.00 0.00 C ATOM 198 CE3 TRP A 12 -4.374 0.760 4.682 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -1.788 0.038 5.512 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -3.757 1.431 5.751 1.00 0.00 C ATOM 201 CH2 TRP A 12 -2.468 1.070 6.165 1.00 0.00 C ATOM 0 H TRP A 12 -7.048 -1.197 0.430 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.114 0.870 1.325 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.177 -0.958 2.751 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.486 -2.173 1.693 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.946 -2.740 1.947 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.122 -2.136 3.672 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.368 1.045 4.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.794 -0.243 5.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.279 2.230 6.257 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.000 1.589 6.988 1.00 0.00 H new ATOM 212 N PHE A 13 -4.339 -0.883 -1.181 1.00 0.00 N ATOM 213 CA PHE A 13 -3.225 -1.171 -2.143 1.00 0.00 C ATOM 214 C PHE A 13 -2.322 0.056 -2.297 1.00 0.00 C ATOM 215 O PHE A 13 -1.118 -0.027 -2.151 1.00 0.00 O ATOM 216 CB PHE A 13 -3.913 -1.515 -3.471 1.00 0.00 C ATOM 217 CG PHE A 13 -2.902 -1.502 -4.597 1.00 0.00 C ATOM 218 CD1 PHE A 13 -1.879 -2.457 -4.633 1.00 0.00 C ATOM 219 CD2 PHE A 13 -2.988 -0.529 -5.601 1.00 0.00 C ATOM 220 CE1 PHE A 13 -0.943 -2.441 -5.674 1.00 0.00 C ATOM 221 CE2 PHE A 13 -2.052 -0.514 -6.642 1.00 0.00 C ATOM 222 CZ PHE A 13 -1.029 -1.470 -6.679 1.00 0.00 C ATOM 0 H PHE A 13 -5.276 -1.067 -1.540 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.588 -1.986 -1.799 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.382 -2.497 -3.403 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.707 -0.796 -3.676 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.812 -3.206 -3.858 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.776 0.209 -5.572 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.154 -3.178 -5.702 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.119 0.235 -7.417 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.307 -1.458 -7.482 1.00 0.00 H new ATOM 232 N SER A 14 -2.904 1.189 -2.581 1.00 0.00 N ATOM 233 CA SER A 14 -2.095 2.440 -2.738 1.00 0.00 C ATOM 234 C SER A 14 -1.319 2.726 -1.451 1.00 0.00 C ATOM 235 O SER A 14 -0.191 3.180 -1.481 1.00 0.00 O ATOM 236 CB SER A 14 -3.109 3.554 -3.021 1.00 0.00 C ATOM 237 OG SER A 14 -4.112 3.553 -2.011 1.00 0.00 O ATOM 0 H SER A 14 -3.909 1.306 -2.712 1.00 0.00 H new ATOM 0 HA SER A 14 -1.363 2.357 -3.541 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.605 4.520 -3.047 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.564 3.405 -4.000 1.00 0.00 H new ATOM 0 HG SER A 14 -4.759 4.266 -2.192 1.00 0.00 H new ATOM 243 N LEU A 15 -1.914 2.436 -0.325 1.00 0.00 N ATOM 244 CA LEU A 15 -1.218 2.659 0.979 1.00 0.00 C ATOM 245 C LEU A 15 -0.066 1.657 1.116 1.00 0.00 C ATOM 246 O LEU A 15 1.040 2.016 1.476 1.00 0.00 O ATOM 247 CB LEU A 15 -2.289 2.417 2.052 1.00 0.00 C ATOM 248 CG LEU A 15 -2.051 3.338 3.255 1.00 0.00 C ATOM 249 CD1 LEU A 15 -0.700 3.013 3.899 1.00 0.00 C ATOM 250 CD2 LEU A 15 -2.060 4.800 2.798 1.00 0.00 C ATOM 0 H LEU A 15 -2.856 2.053 -0.250 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.790 3.658 1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.279 2.600 1.635 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.265 1.375 2.372 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.846 3.182 3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.536 3.670 4.753 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.697 1.976 4.234 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.096 3.161 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.891 5.450 3.656 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.271 4.956 2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.025 5.035 2.350 1.00 0.00 H new ATOM 262 N LEU A 16 -0.316 0.405 0.808 1.00 0.00 N ATOM 263 CA LEU A 16 0.767 -0.624 0.896 1.00 0.00 C ATOM 264 C LEU A 16 1.853 -0.318 -0.137 1.00 0.00 C ATOM 265 O LEU A 16 3.031 -0.489 0.116 1.00 0.00 O ATOM 266 CB LEU A 16 0.083 -1.963 0.593 1.00 0.00 C ATOM 267 CG LEU A 16 0.734 -3.073 1.424 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.291 -4.173 1.701 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.916 -3.665 0.651 1.00 0.00 C ATOM 0 H LEU A 16 -1.223 0.053 0.500 1.00 0.00 H new ATOM 0 HA LEU A 16 1.249 -0.639 1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.981 -1.899 0.822 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.167 -2.193 -0.469 1.00 0.00 H new ATOM 0 HG LEU A 16 1.087 -2.657 2.368 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.173 -4.962 2.292 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.134 -3.755 2.252 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.644 -4.587 0.757 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.379 -4.455 1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.562 -4.079 -0.293 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.649 -2.883 0.453 1.00 0.00 H new ATOM 281 N LEU A 17 1.458 0.160 -1.286 1.00 0.00 N ATOM 282 CA LEU A 17 2.456 0.517 -2.343 1.00 0.00 C ATOM 283 C LEU A 17 3.354 1.641 -1.824 1.00 0.00 C ATOM 284 O LEU A 17 4.545 1.669 -2.071 1.00 0.00 O ATOM 285 CB LEU A 17 1.625 0.989 -3.542 1.00 0.00 C ATOM 286 CG LEU A 17 2.534 1.177 -4.761 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.869 0.565 -5.997 1.00 0.00 C ATOM 288 CD2 LEU A 17 2.767 2.672 -4.997 1.00 0.00 C ATOM 0 H LEU A 17 0.484 0.320 -1.542 1.00 0.00 H new ATOM 0 HA LEU A 17 3.101 -0.318 -2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.846 0.260 -3.766 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.124 1.927 -3.302 1.00 0.00 H new ATOM 0 HG LEU A 17 3.488 0.682 -4.580 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.517 0.700 -6.863 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.702 -0.499 -5.831 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.914 1.058 -6.178 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.414 2.807 -5.864 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.812 3.165 -5.176 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.242 3.109 -4.119 1.00 0.00 H new ATOM 300 N LEU A 18 2.780 2.551 -1.084 1.00 0.00 N ATOM 301 CA LEU A 18 3.573 3.678 -0.506 1.00 0.00 C ATOM 302 C LEU A 18 4.528 3.142 0.563 1.00 0.00 C ATOM 303 O LEU A 18 5.656 3.583 0.685 1.00 0.00 O ATOM 304 CB LEU A 18 2.538 4.623 0.116 1.00 0.00 C ATOM 305 CG LEU A 18 3.158 6.009 0.312 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.243 6.729 -1.036 1.00 0.00 C ATOM 307 CD2 LEU A 18 2.285 6.825 1.269 1.00 0.00 C ATOM 0 H LEU A 18 1.787 2.563 -0.852 1.00 0.00 H new ATOM 0 HA LEU A 18 4.180 4.187 -1.255 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.662 4.694 -0.529 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.198 4.227 1.073 1.00 0.00 H new ATOM 0 HG LEU A 18 4.159 5.902 0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.685 7.715 -0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.863 6.149 -1.720 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.242 6.836 -1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.725 7.812 1.410 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.285 6.930 0.849 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.223 6.315 2.230 1.00 0.00 H new ATOM 319 N ALA A 19 4.079 2.178 1.323 1.00 0.00 N ATOM 320 CA ALA A 19 4.945 1.578 2.383 1.00 0.00 C ATOM 321 C ALA A 19 6.097 0.795 1.737 1.00 0.00 C ATOM 322 O ALA A 19 7.203 0.773 2.243 1.00 0.00 O ATOM 323 CB ALA A 19 4.025 0.636 3.166 1.00 0.00 C ATOM 0 H ALA A 19 3.143 1.777 1.255 1.00 0.00 H new ATOM 0 HA ALA A 19 5.393 2.333 3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.590 0.156 3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.202 1.206 3.596 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.627 -0.125 2.495 1.00 0.00 H new ATOM 329 N ALA A 20 5.841 0.159 0.616 1.00 0.00 N ATOM 330 CA ALA A 20 6.915 -0.619 -0.079 1.00 0.00 C ATOM 331 C ALA A 20 7.998 0.328 -0.611 1.00 0.00 C ATOM 332 O ALA A 20 9.176 0.036 -0.536 1.00 0.00 O ATOM 333 CB ALA A 20 6.209 -1.333 -1.235 1.00 0.00 C ATOM 0 H ALA A 20 4.932 0.146 0.153 1.00 0.00 H new ATOM 0 HA ALA A 20 7.411 -1.323 0.590 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.934 -1.926 -1.793 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.433 -1.988 -0.839 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.757 -0.594 -1.897 1.00 0.00 H new ATOM 339 N GLY A 21 7.607 1.465 -1.142 1.00 0.00 N ATOM 340 CA GLY A 21 8.610 2.438 -1.671 1.00 0.00 C ATOM 341 C GLY A 21 9.479 2.950 -0.518 1.00 0.00 C ATOM 342 O GLY A 21 10.690 2.990 -0.617 1.00 0.00 O ATOM 0 H GLY A 21 6.634 1.758 -1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.234 1.960 -2.426 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.103 3.272 -2.157 1.00 0.00 H new ATOM 346 N VAL A 22 8.867 3.328 0.579 1.00 0.00 N ATOM 347 CA VAL A 22 9.653 3.826 1.752 1.00 0.00 C ATOM 348 C VAL A 22 10.504 2.682 2.328 1.00 0.00 C ATOM 349 O VAL A 22 11.652 2.873 2.687 1.00 0.00 O ATOM 350 CB VAL A 22 8.605 4.298 2.770 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.291 4.699 4.079 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.852 5.509 2.209 1.00 0.00 C ATOM 0 H VAL A 22 7.856 3.313 0.713 1.00 0.00 H new ATOM 0 HA VAL A 22 10.338 4.631 1.486 1.00 0.00 H new ATOM 0 HB VAL A 22 7.906 3.484 2.961 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.541 5.033 4.796 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.826 3.842 4.487 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.995 5.509 3.888 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.109 5.843 2.933 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.557 6.317 2.014 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.354 5.230 1.280 1.00 0.00 H new ATOM 362 N GLY A 23 9.949 1.494 2.405 1.00 0.00 N ATOM 363 CA GLY A 23 10.716 0.331 2.945 1.00 0.00 C ATOM 364 C GLY A 23 11.902 0.029 2.024 1.00 0.00 C ATOM 365 O GLY A 23 13.018 -0.146 2.477 1.00 0.00 O ATOM 0 H GLY A 23 8.994 1.282 2.115 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.071 0.552 3.952 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.068 -0.542 3.020 1.00 0.00 H new ATOM 369 N ILE A 24 11.671 -0.025 0.733 1.00 0.00 N ATOM 370 CA ILE A 24 12.791 -0.306 -0.220 1.00 0.00 C ATOM 371 C ILE A 24 13.817 0.835 -0.171 1.00 0.00 C ATOM 372 O ILE A 24 15.001 0.605 -0.311 1.00 0.00 O ATOM 373 CB ILE A 24 12.136 -0.406 -1.608 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.469 -1.779 -1.755 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.196 -0.242 -2.703 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.564 -1.784 -2.991 1.00 0.00 C ATOM 0 H ILE A 24 10.758 0.113 0.300 1.00 0.00 H new ATOM 0 HA ILE A 24 13.326 -1.223 0.028 1.00 0.00 H new ATOM 0 HB ILE A 24 11.391 0.383 -1.709 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.229 -2.555 -1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 24 10.885 -2.007 -0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.722 -0.314 -3.682 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.675 0.732 -2.603 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.946 -1.027 -2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.092 -2.761 -3.092 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.795 -1.019 -2.882 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.160 -1.575 -3.879 1.00 0.00 H new ATOM 388 N TYR A 25 13.385 2.058 0.046 1.00 0.00 N ATOM 389 CA TYR A 25 14.367 3.186 0.124 1.00 0.00 C ATOM 390 C TYR A 25 15.300 2.977 1.325 1.00 0.00 C ATOM 391 O TYR A 25 16.435 3.412 1.321 1.00 0.00 O ATOM 392 CB TYR A 25 13.541 4.460 0.300 1.00 0.00 C ATOM 393 CG TYR A 25 14.432 5.655 0.065 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.606 6.155 -1.230 1.00 0.00 C ATOM 395 CD2 TYR A 25 15.087 6.262 1.144 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.435 7.262 -1.448 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.915 7.369 0.927 1.00 0.00 C ATOM 398 CZ TYR A 25 16.088 7.869 -0.369 1.00 0.00 C ATOM 399 OH TYR A 25 16.904 8.961 -0.583 1.00 0.00 O ATOM 0 H TYR A 25 12.407 2.320 0.171 1.00 0.00 H new ATOM 0 HA TYR A 25 14.989 3.245 -0.769 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.706 4.468 -0.401 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.115 4.498 1.303 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.101 5.687 -2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.953 5.876 2.144 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.570 7.647 -2.448 1.00 0.00 H new ATOM 0 HE2 TYR A 25 16.420 7.837 1.759 1.00 0.00 H new ATOM 0 HH TYR A 25 17.279 9.261 0.271 1.00 0.00 H new ATOM 409 N LEU A 26 14.835 2.289 2.339 1.00 0.00 N ATOM 410 CA LEU A 26 15.703 2.015 3.522 1.00 0.00 C ATOM 411 C LEU A 26 16.650 0.854 3.187 1.00 0.00 C ATOM 412 O LEU A 26 17.720 0.732 3.750 1.00 0.00 O ATOM 413 CB LEU A 26 14.744 1.620 4.651 1.00 0.00 C ATOM 414 CG LEU A 26 14.589 2.789 5.628 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.470 3.717 5.149 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.242 2.249 7.019 1.00 0.00 C ATOM 0 H LEU A 26 13.891 1.906 2.397 1.00 0.00 H new ATOM 0 HA LEU A 26 16.313 2.873 3.805 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.773 1.347 4.238 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.125 0.743 5.175 1.00 0.00 H new ATOM 0 HG LEU A 26 15.525 3.346 5.675 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.363 4.548 5.847 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.716 4.103 4.160 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.533 3.162 5.099 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.132 3.081 7.715 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.307 1.690 6.970 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.040 1.591 7.363 1.00 0.00 H new ATOM 428 N LEU A 27 16.258 0.004 2.262 1.00 0.00 N ATOM 429 CA LEU A 27 17.123 -1.149 1.866 1.00 0.00 C ATOM 430 C LEU A 27 17.215 -1.260 0.329 1.00 0.00 C ATOM 431 O LEU A 27 16.889 -2.290 -0.232 1.00 0.00 O ATOM 432 CB LEU A 27 16.409 -2.372 2.450 1.00 0.00 C ATOM 433 CG LEU A 27 17.423 -3.489 2.701 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.005 -3.349 4.110 1.00 0.00 C ATOM 435 CD2 LEU A 27 16.731 -4.848 2.570 1.00 0.00 C ATOM 0 H LEU A 27 15.370 0.064 1.764 1.00 0.00 H new ATOM 0 HA LEU A 27 18.146 -1.046 2.229 1.00 0.00 H new ATOM 0 HB2 LEU A 27 15.911 -2.104 3.382 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.636 -2.717 1.763 1.00 0.00 H new ATOM 0 HG LEU A 27 18.226 -3.417 1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 27 18.727 -4.146 4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.501 -2.383 4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.202 -3.418 4.844 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.454 -5.643 2.749 1.00 0.00 H new ATOM 0 HD22 LEU A 27 15.926 -4.918 3.301 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.319 -4.951 1.566 1.00 0.00 H new ATOM 447 N PRO A 28 17.652 -0.195 -0.313 1.00 0.00 N ATOM 448 CA PRO A 28 17.777 -0.188 -1.786 1.00 0.00 C ATOM 449 C PRO A 28 19.184 -0.624 -2.235 1.00 0.00 C ATOM 450 O PRO A 28 19.378 -1.030 -3.366 1.00 0.00 O ATOM 451 CB PRO A 28 17.512 1.275 -2.138 1.00 0.00 C ATOM 452 CG PRO A 28 17.850 2.066 -0.901 1.00 0.00 C ATOM 453 CD PRO A 28 18.063 1.096 0.242 1.00 0.00 C ATOM 0 HA PRO A 28 17.097 -0.883 -2.278 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.125 1.590 -2.983 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.471 1.425 -2.425 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.748 2.662 -1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.045 2.761 -0.664 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.104 1.080 0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.465 1.366 1.112 1.00 0.00 H new ATOM 461 N ASN A 29 20.165 -0.542 -1.366 1.00 0.00 N ATOM 462 CA ASN A 29 21.553 -0.954 -1.755 1.00 0.00 C ATOM 463 C ASN A 29 21.687 -2.483 -1.740 1.00 0.00 C ATOM 464 O ASN A 29 22.356 -3.060 -2.577 1.00 0.00 O ATOM 465 CB ASN A 29 22.474 -0.328 -0.701 1.00 0.00 C ATOM 466 CG ASN A 29 22.902 1.069 -1.158 1.00 0.00 C ATOM 467 OD1 ASN A 29 22.162 2.019 -1.013 1.00 0.00 O ATOM 468 ND2 ASN A 29 24.076 1.233 -1.706 1.00 0.00 N ATOM 0 H ASN A 29 20.065 -0.209 -0.407 1.00 0.00 H new ATOM 0 HA ASN A 29 21.804 -0.624 -2.763 1.00 0.00 H new ATOM 0 HB2 ASN A 29 21.958 -0.266 0.257 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.351 -0.957 -0.550 1.00 0.00 H new ATOM 0 HD21 ASN A 29 24.371 2.160 -2.012 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.698 0.434 -1.828 1.00 0.00 H new ATOM 475 N ARG A 30 21.057 -3.142 -0.798 1.00 0.00 N ATOM 476 CA ARG A 30 21.146 -4.635 -0.728 1.00 0.00 C ATOM 477 C ARG A 30 19.850 -5.232 -0.151 1.00 0.00 C ATOM 478 O ARG A 30 18.907 -4.483 0.055 1.00 0.00 O ATOM 479 CB ARG A 30 22.332 -4.913 0.204 1.00 0.00 C ATOM 480 CG ARG A 30 23.286 -5.911 -0.462 1.00 0.00 C ATOM 481 CD ARG A 30 24.600 -5.209 -0.824 1.00 0.00 C ATOM 482 NE ARG A 30 24.618 -5.160 -2.314 1.00 0.00 N ATOM 483 CZ ARG A 30 25.597 -5.715 -2.976 1.00 0.00 C ATOM 484 NH1 ARG A 30 25.540 -6.984 -3.280 1.00 0.00 N ATOM 485 NH2 ARG A 30 26.631 -4.998 -3.332 1.00 0.00 N ATOM 486 OXT ARG A 30 19.822 -6.431 0.071 1.00 0.00 O ATOM 0 H ARG A 30 20.484 -2.710 -0.073 1.00 0.00 H new ATOM 0 HA ARG A 30 21.281 -5.085 -1.712 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.858 -3.985 0.427 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.976 -5.313 1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 30 23.482 -6.746 0.211 1.00 0.00 H new ATOM 0 HG3 ARG A 30 22.825 -6.326 -1.359 1.00 0.00 H new ATOM 0 HD2 ARG A 30 24.642 -4.207 -0.396 1.00 0.00 H new ATOM 0 HD3 ARG A 30 25.459 -5.757 -0.437 1.00 0.00 H new ATOM 0 HE ARG A 30 23.864 -4.692 -2.817 1.00 0.00 H new ATOM 0 HH11 ARG A 30 24.732 -7.540 -3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 30 26.304 -7.419 -3.797 1.00 0.00 H new ATOM 0 HH21 ARG A 30 26.672 -4.007 -3.092 1.00 0.00 H new ATOM 0 HH22 ARG A 30 27.397 -5.429 -3.849 1.00 0.00 H new TER 500 ARG A 30