USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 171:sc= -0.0106 (180deg=-0.117) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 8 SER OG : rot -76:sc= 0.861 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.667 -1.030 -0.333 1.00 74.41 N ATOM 2 CA GLY A 1 2.131 0.310 -0.478 1.00 52.44 C ATOM 3 C GLY A 1 1.484 0.533 -1.831 1.00 34.30 C ATOM 4 O GLY A 1 1.558 1.626 -2.390 1.00 45.40 O ATOM 0 H1 GLY A 1 3.229 -1.087 0.540 1.00 74.41 H new ATOM 0 H2 GLY A 1 1.885 -1.714 -0.286 1.00 74.41 H new ATOM 0 H3 GLY A 1 3.273 -1.252 -1.149 1.00 74.41 H new ATOM 0 HA2 GLY A 1 1.396 0.491 0.307 1.00 52.44 H new ATOM 0 HA3 GLY A 1 2.932 1.036 -0.338 1.00 52.44 H new ATOM 8 N ALA A 2 0.848 -0.508 -2.359 1.00 54.11 N ATOM 9 CA ALA A 2 0.185 -0.421 -3.654 1.00 53.03 C ATOM 10 C ALA A 2 -0.952 0.595 -3.622 1.00 42.22 C ATOM 11 O ALA A 2 -1.285 1.200 -4.641 1.00 71.24 O ATOM 12 CB ALA A 2 -0.338 -1.787 -4.072 1.00 71.44 C ATOM 0 H ALA A 2 0.778 -1.421 -1.910 1.00 54.11 H new ATOM 0 HA ALA A 2 0.918 -0.084 -4.387 1.00 53.03 H new ATOM 0 HB1 ALA A 2 -0.831 -1.707 -5.041 1.00 71.44 H new ATOM 0 HB2 ALA A 2 0.493 -2.488 -4.144 1.00 71.44 H new ATOM 0 HB3 ALA A 2 -1.052 -2.146 -3.330 1.00 71.44 H new ATOM 18 N TRP A 3 -1.543 0.777 -2.447 1.00 41.31 N ATOM 19 CA TRP A 3 -2.643 1.721 -2.283 1.00 74.53 C ATOM 20 C TRP A 3 -2.123 3.148 -2.161 1.00 41.42 C ATOM 21 O TRP A 3 -2.768 4.096 -2.611 1.00 63.23 O ATOM 22 CB TRP A 3 -3.472 1.359 -1.050 1.00 14.43 C ATOM 23 CG TRP A 3 -2.719 1.509 0.237 1.00 3.31 C ATOM 24 CD1 TRP A 3 -2.011 0.541 0.890 1.00 31.21 C ATOM 25 CD2 TRP A 3 -2.600 2.697 1.027 1.00 4.51 C ATOM 26 NE1 TRP A 3 -1.459 1.055 2.039 1.00 53.35 N ATOM 27 CE2 TRP A 3 -1.805 2.377 2.145 1.00 62.41 C ATOM 28 CE3 TRP A 3 -3.085 4.001 0.898 1.00 11.50 C ATOM 29 CZ2 TRP A 3 -1.487 3.313 3.126 1.00 75.44 C ATOM 30 CZ3 TRP A 3 -2.770 4.929 1.872 1.00 5.23 C ATOM 31 CH2 TRP A 3 -1.976 4.582 2.974 1.00 73.31 C ATOM 0 H TRP A 3 -1.279 0.284 -1.594 1.00 41.31 H new ATOM 0 HA TRP A 3 -3.276 1.661 -3.168 1.00 74.53 H new ATOM 0 HB2 TRP A 3 -4.359 1.991 -1.019 1.00 14.43 H new ATOM 0 HB3 TRP A 3 -3.817 0.329 -1.143 1.00 14.43 H new ATOM 0 HD1 TRP A 3 -1.901 -0.479 0.553 1.00 31.21 H new ATOM 0 HE1 TRP A 3 -0.885 0.537 2.704 1.00 53.35 H new ATOM 0 HE3 TRP A 3 -3.696 4.279 0.052 1.00 11.50 H new ATOM 0 HZ2 TRP A 3 -0.876 3.047 3.976 1.00 75.44 H new ATOM 0 HZ3 TRP A 3 -3.142 5.939 1.783 1.00 5.23 H new ATOM 0 HH2 TRP A 3 -1.746 5.331 3.717 1.00 73.31 H new ATOM 42 N LYS A 4 -0.953 3.297 -1.550 1.00 25.30 N ATOM 43 CA LYS A 4 -0.344 4.609 -1.370 1.00 2.33 C ATOM 44 C LYS A 4 0.106 5.189 -2.707 1.00 70.21 C ATOM 45 O LYS A 4 0.160 6.406 -2.880 1.00 21.50 O ATOM 46 CB LYS A 4 0.849 4.514 -0.416 1.00 1.42 C ATOM 47 CG LYS A 4 1.535 5.846 -0.166 1.00 3.14 C ATOM 48 CD LYS A 4 2.931 5.876 -0.766 1.00 54.15 C ATOM 49 CE LYS A 4 3.297 7.269 -1.255 1.00 3.23 C ATOM 50 NZ LYS A 4 4.594 7.277 -1.986 1.00 64.13 N ATOM 0 H LYS A 4 -0.407 2.524 -1.170 1.00 25.30 H new ATOM 0 HA LYS A 4 -1.094 5.273 -0.940 1.00 2.33 H new ATOM 0 HB2 LYS A 4 0.511 4.105 0.536 1.00 1.42 H new ATOM 0 HB3 LYS A 4 1.575 3.812 -0.825 1.00 1.42 H new ATOM 0 HG2 LYS A 4 0.937 6.650 -0.594 1.00 3.14 H new ATOM 0 HG3 LYS A 4 1.595 6.030 0.907 1.00 3.14 H new ATOM 0 HD2 LYS A 4 3.656 5.549 -0.021 1.00 54.15 H new ATOM 0 HD3 LYS A 4 2.987 5.171 -1.596 1.00 54.15 H new ATOM 0 HE2 LYS A 4 2.509 7.643 -1.909 1.00 3.23 H new ATOM 0 HE3 LYS A 4 3.355 7.949 -0.405 1.00 3.23 H new ATOM 0 HZ1 LYS A 4 4.808 8.244 -2.303 1.00 64.13 H new ATOM 0 HZ2 LYS A 4 5.350 6.944 -1.355 1.00 64.13 H new ATOM 0 HZ3 LYS A 4 4.531 6.648 -2.812 1.00 64.13 H new ATOM 64 N ASN A 5 0.426 4.309 -3.650 1.00 63.13 N ATOM 65 CA ASN A 5 0.870 4.734 -4.973 1.00 25.01 C ATOM 66 C ASN A 5 -0.143 5.681 -5.609 1.00 4.25 C ATOM 67 O ASN A 5 0.210 6.769 -6.065 1.00 12.12 O ATOM 68 CB ASN A 5 1.086 3.518 -5.877 1.00 13.34 C ATOM 69 CG ASN A 5 1.250 3.903 -7.334 1.00 51.22 C ATOM 70 OD1 ASN A 5 0.282 3.929 -8.094 1.00 34.21 O ATOM 71 ND2 ASN A 5 2.481 4.205 -7.731 1.00 72.22 N ATOM 0 H ASN A 5 0.386 3.298 -3.523 1.00 63.13 H new ATOM 0 HA ASN A 5 1.815 5.265 -4.858 1.00 25.01 H new ATOM 0 HB2 ASN A 5 1.971 2.975 -5.546 1.00 13.34 H new ATOM 0 HB3 ASN A 5 0.239 2.839 -5.777 1.00 13.34 H new ATOM 0 HD21 ASN A 5 2.653 4.472 -8.700 1.00 72.22 H new ATOM 0 HD22 ASN A 5 3.254 4.170 -7.067 1.00 72.22 H new ATOM 78 N PHE A 6 -1.403 5.260 -5.634 1.00 42.33 N ATOM 79 CA PHE A 6 -2.468 6.070 -6.214 1.00 43.41 C ATOM 80 C PHE A 6 -2.468 7.475 -5.619 1.00 3.40 C ATOM 81 O PHE A 6 -2.584 8.466 -6.340 1.00 50.31 O ATOM 82 CB PHE A 6 -3.827 5.406 -5.982 1.00 45.23 C ATOM 83 CG PHE A 6 -4.901 5.899 -6.909 1.00 64.04 C ATOM 84 CD1 PHE A 6 -5.332 7.214 -6.854 1.00 13.43 C ATOM 85 CD2 PHE A 6 -5.478 5.047 -7.837 1.00 50.10 C ATOM 86 CE1 PHE A 6 -6.321 7.670 -7.705 1.00 40.11 C ATOM 87 CE2 PHE A 6 -6.467 5.497 -8.691 1.00 41.24 C ATOM 88 CZ PHE A 6 -6.888 6.811 -8.626 1.00 31.21 C ATOM 0 H PHE A 6 -1.712 4.363 -5.259 1.00 42.33 H new ATOM 0 HA PHE A 6 -2.288 6.148 -7.286 1.00 43.41 H new ATOM 0 HB2 PHE A 6 -3.721 4.328 -6.102 1.00 45.23 H new ATOM 0 HB3 PHE A 6 -4.138 5.583 -4.952 1.00 45.23 H new ATOM 0 HD1 PHE A 6 -4.890 7.891 -6.138 1.00 13.43 H new ATOM 0 HD2 PHE A 6 -5.151 4.019 -7.894 1.00 50.10 H new ATOM 0 HE1 PHE A 6 -6.650 8.697 -7.650 1.00 40.11 H new ATOM 0 HE2 PHE A 6 -6.910 4.822 -9.408 1.00 41.24 H new ATOM 0 HZ PHE A 6 -7.659 7.166 -9.294 1.00 31.21 H new ATOM 98 N TRP A 7 -2.337 7.552 -4.300 1.00 10.24 N ATOM 99 CA TRP A 7 -2.322 8.835 -3.607 1.00 14.54 C ATOM 100 C TRP A 7 -1.170 9.706 -4.097 1.00 34.33 C ATOM 101 O TRP A 7 -1.312 10.921 -4.230 1.00 42.22 O ATOM 102 CB TRP A 7 -2.210 8.622 -2.096 1.00 63.53 C ATOM 103 CG TRP A 7 -3.455 8.057 -1.482 1.00 2.33 C ATOM 104 CD1 TRP A 7 -3.547 6.952 -0.685 1.00 12.12 C ATOM 105 CD2 TRP A 7 -4.785 8.570 -1.616 1.00 2.02 C ATOM 106 NE1 TRP A 7 -4.855 6.747 -0.315 1.00 64.14 N ATOM 107 CE2 TRP A 7 -5.633 7.726 -0.873 1.00 14.23 C ATOM 108 CE3 TRP A 7 -5.341 9.661 -2.289 1.00 72.33 C ATOM 109 CZ2 TRP A 7 -7.007 7.940 -0.787 1.00 45.42 C ATOM 110 CZ3 TRP A 7 -6.704 9.872 -2.204 1.00 32.43 C ATOM 111 CH2 TRP A 7 -7.524 9.016 -1.457 1.00 34.43 C ATOM 0 H TRP A 7 -2.240 6.741 -3.689 1.00 10.24 H new ATOM 0 HA TRP A 7 -3.259 9.348 -3.826 1.00 14.54 H new ATOM 0 HB2 TRP A 7 -1.376 7.951 -1.892 1.00 63.53 H new ATOM 0 HB3 TRP A 7 -1.978 9.574 -1.618 1.00 63.53 H new ATOM 0 HD1 TRP A 7 -2.715 6.331 -0.389 1.00 12.12 H new ATOM 0 HE1 TRP A 7 -5.191 5.989 0.279 1.00 64.14 H new ATOM 0 HE3 TRP A 7 -4.717 10.328 -2.865 1.00 72.33 H new ATOM 0 HZ2 TRP A 7 -7.641 7.281 -0.213 1.00 45.42 H new ATOM 0 HZ3 TRP A 7 -7.145 10.711 -2.722 1.00 32.43 H new ATOM 0 HH2 TRP A 7 -8.586 9.209 -1.409 1.00 34.43 H new ATOM 122 N SER A 8 -0.031 9.076 -4.363 1.00 44.14 N ATOM 123 CA SER A 8 1.147 9.795 -4.836 1.00 22.45 C ATOM 124 C SER A 8 0.838 10.561 -6.118 1.00 0.43 C ATOM 125 O SER A 8 1.241 11.713 -6.278 1.00 2.43 O ATOM 126 CB SER A 8 2.302 8.821 -5.076 1.00 63.22 C ATOM 127 OG SER A 8 2.372 8.439 -6.439 1.00 72.20 O ATOM 0 H SER A 8 0.102 8.070 -4.259 1.00 44.14 H new ATOM 0 HA SER A 8 1.438 10.511 -4.067 1.00 22.45 H new ATOM 0 HB2 SER A 8 3.242 9.285 -4.776 1.00 63.22 H new ATOM 0 HB3 SER A 8 2.171 7.936 -4.453 1.00 63.22 H new ATOM 0 HG SER A 8 1.665 7.789 -6.633 1.00 72.20 H new ATOM 133 N SER A 9 0.119 9.913 -7.029 1.00 5.02 N ATOM 134 CA SER A 9 -0.241 10.531 -8.299 1.00 54.23 C ATOM 135 C SER A 9 -1.059 11.799 -8.074 1.00 14.14 C ATOM 136 O SER A 9 -0.709 12.873 -8.564 1.00 13.52 O ATOM 137 CB SER A 9 -1.033 9.547 -9.163 1.00 3.01 C ATOM 138 OG SER A 9 -0.410 9.358 -10.422 1.00 12.42 O ATOM 0 H SER A 9 -0.226 8.960 -6.911 1.00 5.02 H new ATOM 0 HA SER A 9 0.679 10.800 -8.817 1.00 54.23 H new ATOM 0 HB2 SER A 9 -1.116 8.590 -8.647 1.00 3.01 H new ATOM 0 HB3 SER A 9 -2.047 9.920 -9.308 1.00 3.01 H new ATOM 0 HG SER A 9 -0.934 8.724 -10.954 1.00 12.42 H new ATOM 144 N LEU A 10 -2.151 11.666 -7.328 1.00 50.23 N ATOM 145 CA LEU A 10 -3.021 12.800 -7.036 1.00 42.42 C ATOM 146 C LEU A 10 -2.227 13.954 -6.433 1.00 4.42 C ATOM 147 O LEU A 10 -2.423 15.114 -6.797 1.00 70.35 O ATOM 148 CB LEU A 10 -4.137 12.379 -6.079 1.00 51.00 C ATOM 149 CG LEU A 10 -4.890 11.101 -6.448 1.00 34.52 C ATOM 150 CD1 LEU A 10 -6.038 10.859 -5.480 1.00 11.14 C ATOM 151 CD2 LEU A 10 -5.404 11.178 -7.878 1.00 72.11 C ATOM 0 H LEU A 10 -2.455 10.784 -6.915 1.00 50.23 H new ATOM 0 HA LEU A 10 -3.463 13.138 -7.973 1.00 42.42 H new ATOM 0 HB2 LEU A 10 -3.707 12.250 -5.086 1.00 51.00 H new ATOM 0 HB3 LEU A 10 -4.857 13.194 -6.011 1.00 51.00 H new ATOM 0 HG LEU A 10 -4.198 10.262 -6.376 1.00 34.52 H new ATOM 0 HD11 LEU A 10 -6.562 9.945 -5.759 1.00 11.14 H new ATOM 0 HD12 LEU A 10 -5.646 10.758 -4.468 1.00 11.14 H new ATOM 0 HD13 LEU A 10 -6.730 11.700 -5.519 1.00 11.14 H new ATOM 0 HD21 LEU A 10 -5.937 10.259 -8.123 1.00 72.11 H new ATOM 0 HD22 LEU A 10 -6.080 12.027 -7.976 1.00 72.11 H new ATOM 0 HD23 LEU A 10 -4.563 11.302 -8.561 1.00 72.11 H new ATOM 163 N ARG A 11 -1.328 13.628 -5.510 1.00 2.54 N ATOM 164 CA ARG A 11 -0.503 14.638 -4.856 1.00 60.35 C ATOM 165 C ARG A 11 0.240 15.483 -5.887 1.00 53.01 C ATOM 166 O ARG A 11 0.166 16.712 -5.868 1.00 20.12 O ATOM 167 CB ARG A 11 0.498 13.974 -3.909 1.00 31.11 C ATOM 168 CG ARG A 11 0.090 14.043 -2.446 1.00 71.14 C ATOM 169 CD ARG A 11 1.288 13.873 -1.525 1.00 50.23 C ATOM 170 NE ARG A 11 0.974 14.236 -0.146 1.00 34.20 N ATOM 171 CZ ARG A 11 1.766 13.962 0.885 1.00 51.54 C ATOM 172 NH1 ARG A 11 2.914 13.327 0.692 1.00 12.44 N ATOM 173 NH2 ARG A 11 1.411 14.325 2.111 1.00 53.14 N ATOM 0 H ARG A 11 -1.152 12.673 -5.198 1.00 2.54 H new ATOM 0 HA ARG A 11 -1.159 15.291 -4.281 1.00 60.35 H new ATOM 0 HB2 ARG A 11 0.618 12.929 -4.195 1.00 31.11 H new ATOM 0 HB3 ARG A 11 1.471 14.451 -4.029 1.00 31.11 H new ATOM 0 HG2 ARG A 11 -0.391 15.000 -2.246 1.00 71.14 H new ATOM 0 HG3 ARG A 11 -0.645 13.267 -2.235 1.00 71.14 H new ATOM 0 HD2 ARG A 11 1.627 12.838 -1.559 1.00 50.23 H new ATOM 0 HD3 ARG A 11 2.112 14.490 -1.884 1.00 50.23 H new ATOM 0 HE ARG A 11 0.099 14.727 0.036 1.00 34.20 H new ATOM 0 HH11 ARG A 11 3.190 13.048 -0.249 1.00 12.44 H new ATOM 0 HH12 ARG A 11 3.521 13.118 1.485 1.00 12.44 H new ATOM 0 HH21 ARG A 11 0.529 14.815 2.263 1.00 53.14 H new ATOM 0 HH22 ARG A 11 2.020 14.114 2.902 1.00 53.14 H new ATOM 187 N LYS A 12 0.956 14.816 -6.786 1.00 53.42 N ATOM 188 CA LYS A 12 1.712 15.505 -7.826 1.00 32.43 C ATOM 189 C LYS A 12 0.802 16.407 -8.653 1.00 60.24 C ATOM 190 O LYS A 12 1.219 17.467 -9.117 1.00 52.24 O ATOM 191 CB LYS A 12 2.407 14.490 -8.736 1.00 74.34 C ATOM 192 CG LYS A 12 3.859 14.237 -8.369 1.00 35.21 C ATOM 193 CD LYS A 12 3.996 13.763 -6.932 1.00 13.13 C ATOM 194 CE LYS A 12 4.412 14.898 -6.008 1.00 72.31 C ATOM 195 NZ LYS A 12 5.685 14.596 -5.297 1.00 61.24 N ATOM 0 H LYS A 12 1.029 13.799 -6.816 1.00 53.42 H new ATOM 0 HA LYS A 12 2.466 16.126 -7.342 1.00 32.43 H new ATOM 0 HB2 LYS A 12 1.862 13.547 -8.697 1.00 74.34 H new ATOM 0 HB3 LYS A 12 2.358 14.844 -9.766 1.00 74.34 H new ATOM 0 HG2 LYS A 12 4.280 13.490 -9.041 1.00 35.21 H new ATOM 0 HG3 LYS A 12 4.435 15.152 -8.508 1.00 35.21 H new ATOM 0 HD2 LYS A 12 3.048 13.346 -6.593 1.00 13.13 H new ATOM 0 HD3 LYS A 12 4.733 12.962 -6.881 1.00 13.13 H new ATOM 0 HE2 LYS A 12 4.528 15.814 -6.587 1.00 72.31 H new ATOM 0 HE3 LYS A 12 3.623 15.080 -5.278 1.00 72.31 H new ATOM 0 HZ1 LYS A 12 5.934 15.393 -4.678 1.00 61.24 H new ATOM 0 HZ2 LYS A 12 5.567 13.736 -4.724 1.00 61.24 H new ATOM 0 HZ3 LYS A 12 6.444 14.447 -5.992 1.00 61.24 H new ATOM 209 N GLY A 13 -0.444 15.979 -8.833 1.00 61.43 N ATOM 210 CA GLY A 13 -1.393 16.761 -9.604 1.00 31.52 C ATOM 211 C GLY A 13 -1.704 18.096 -8.958 1.00 21.04 C ATOM 212 O GLY A 13 -1.536 19.147 -9.576 1.00 41.30 O ATOM 0 H GLY A 13 -0.813 15.105 -8.459 1.00 61.43 H new ATOM 0 HA2 GLY A 13 -0.993 16.929 -10.604 1.00 31.52 H new ATOM 0 HA3 GLY A 13 -2.316 16.194 -9.721 1.00 31.52 H new ATOM 216 N PHE A 14 -2.160 18.056 -7.710 1.00 73.11 N ATOM 217 CA PHE A 14 -2.498 19.272 -6.980 1.00 53.33 C ATOM 218 C PHE A 14 -1.253 20.116 -6.723 1.00 51.13 C ATOM 219 O PHE A 14 -1.335 21.336 -6.581 1.00 13.33 O ATOM 220 CB PHE A 14 -3.175 18.925 -5.653 1.00 33.40 C ATOM 221 CG PHE A 14 -3.623 20.129 -4.875 1.00 23.33 C ATOM 222 CD1 PHE A 14 -2.739 20.803 -4.048 1.00 1.31 C ATOM 223 CD2 PHE A 14 -4.927 20.586 -4.969 1.00 73.24 C ATOM 224 CE1 PHE A 14 -3.147 21.912 -3.331 1.00 12.04 C ATOM 225 CE2 PHE A 14 -5.341 21.694 -4.255 1.00 12.01 C ATOM 226 CZ PHE A 14 -4.450 22.357 -3.434 1.00 15.25 C ATOM 0 H PHE A 14 -2.304 17.194 -7.183 1.00 73.11 H new ATOM 0 HA PHE A 14 -3.189 19.852 -7.591 1.00 53.33 H new ATOM 0 HB2 PHE A 14 -4.037 18.288 -5.850 1.00 33.40 H new ATOM 0 HB3 PHE A 14 -2.483 18.345 -5.042 1.00 33.40 H new ATOM 0 HD1 PHE A 14 -1.719 20.458 -3.963 1.00 1.31 H new ATOM 0 HD2 PHE A 14 -5.628 20.070 -5.608 1.00 73.24 H new ATOM 0 HE1 PHE A 14 -2.448 22.430 -2.691 1.00 12.04 H new ATOM 0 HE2 PHE A 14 -6.360 22.041 -4.339 1.00 12.01 H new ATOM 0 HZ PHE A 14 -4.772 23.222 -2.873 1.00 15.25 H new ATOM 236 N TYR A 15 -0.101 19.457 -6.665 1.00 13.20 N ATOM 237 CA TYR A 15 1.161 20.145 -6.422 1.00 43.01 C ATOM 238 C TYR A 15 1.376 21.264 -7.437 1.00 12.25 C ATOM 239 O TYR A 15 2.032 22.264 -7.145 1.00 13.42 O ATOM 240 CB TYR A 15 2.326 19.155 -6.484 1.00 53.12 C ATOM 241 CG TYR A 15 3.433 19.460 -5.501 1.00 32.03 C ATOM 242 CD1 TYR A 15 4.253 20.569 -5.669 1.00 32.20 C ATOM 243 CD2 TYR A 15 3.658 18.639 -4.402 1.00 40.41 C ATOM 244 CE1 TYR A 15 5.266 20.850 -4.773 1.00 51.52 C ATOM 245 CE2 TYR A 15 4.668 18.914 -3.500 1.00 51.24 C ATOM 246 CZ TYR A 15 5.469 20.021 -3.690 1.00 64.55 C ATOM 247 OH TYR A 15 6.477 20.299 -2.795 1.00 74.41 O ATOM 0 H TYR A 15 -0.015 18.447 -6.783 1.00 13.20 H new ATOM 0 HA TYR A 15 1.119 20.585 -5.426 1.00 43.01 H new ATOM 0 HB2 TYR A 15 1.949 18.150 -6.293 1.00 53.12 H new ATOM 0 HB3 TYR A 15 2.738 19.154 -7.493 1.00 53.12 H new ATOM 0 HD1 TYR A 15 4.096 21.222 -6.514 1.00 32.20 H new ATOM 0 HD2 TYR A 15 3.033 17.771 -4.251 1.00 40.41 H new ATOM 0 HE1 TYR A 15 5.896 21.715 -4.920 1.00 51.52 H new ATOM 0 HE2 TYR A 15 4.829 18.266 -2.651 1.00 51.24 H new ATOM 0 HH TYR A 15 6.485 19.619 -2.090 1.00 74.41 H new ATOM 257 N ASP A 16 0.818 21.088 -8.629 1.00 34.30 N ATOM 258 CA ASP A 16 0.945 22.082 -9.688 1.00 2.33 C ATOM 259 C ASP A 16 -0.371 22.824 -9.898 1.00 72.12 C ATOM 260 O ASP A 16 -0.645 23.327 -10.987 1.00 61.21 O ATOM 261 CB ASP A 16 1.384 21.416 -10.993 1.00 32.13 C ATOM 262 CG ASP A 16 2.863 21.083 -11.004 1.00 32.30 C ATOM 263 OD1 ASP A 16 3.483 21.102 -9.921 1.00 2.34 O ATOM 264 OD2 ASP A 16 3.400 20.803 -12.096 1.00 40.14 O ATOM 0 H ASP A 16 0.273 20.265 -8.887 1.00 34.30 H new ATOM 0 HA ASP A 16 1.704 22.804 -9.385 1.00 2.33 H new ATOM 0 HB2 ASP A 16 0.808 20.503 -11.143 1.00 32.13 H new ATOM 0 HB3 ASP A 16 1.157 22.077 -11.829 1.00 32.13 H new ATOM 269 N GLY A 17 -1.184 22.887 -8.848 1.00 30.43 N ATOM 270 CA GLY A 17 -2.462 23.567 -8.939 1.00 15.24 C ATOM 271 C GLY A 17 -2.511 24.825 -8.095 1.00 2.44 C ATOM 272 O GLY A 17 -2.796 25.910 -8.602 1.00 20.52 O ATOM 0 H GLY A 17 -0.980 22.479 -7.936 1.00 30.43 H new ATOM 0 HA2 GLY A 17 -2.660 23.824 -9.980 1.00 15.24 H new ATOM 0 HA3 GLY A 17 -3.254 22.889 -8.621 1.00 15.24 H new ATOM 276 N GLU A 18 -2.233 24.681 -6.803 1.00 21.44 N ATOM 277 CA GLU A 18 -2.249 25.815 -5.887 1.00 2.13 C ATOM 278 C GLU A 18 -0.868 26.459 -5.794 1.00 55.24 C ATOM 279 O GLU A 18 -0.729 27.675 -5.927 1.00 61.54 O ATOM 280 CB GLU A 18 -2.710 25.371 -4.497 1.00 73.32 C ATOM 281 CG GLU A 18 -3.400 26.469 -3.705 1.00 24.22 C ATOM 282 CD GLU A 18 -2.659 27.790 -3.773 1.00 51.32 C ATOM 283 OE1 GLU A 18 -1.562 27.888 -3.184 1.00 75.22 O ATOM 284 OE2 GLU A 18 -3.177 28.727 -4.417 1.00 10.13 O ATOM 0 H GLU A 18 -1.994 23.790 -6.367 1.00 21.44 H new ATOM 0 HA GLU A 18 -2.951 26.553 -6.276 1.00 2.13 H new ATOM 0 HB2 GLU A 18 -3.392 24.527 -4.602 1.00 73.32 H new ATOM 0 HB3 GLU A 18 -1.847 25.016 -3.934 1.00 73.32 H new ATOM 0 HG2 GLU A 18 -4.413 26.605 -4.085 1.00 24.22 H new ATOM 0 HG3 GLU A 18 -3.489 26.160 -2.664 1.00 24.22 H new ATOM 291 N ALA A 19 0.148 25.635 -5.565 1.00 65.20 N ATOM 292 CA ALA A 19 1.518 26.123 -5.456 1.00 73.31 C ATOM 293 C ALA A 19 2.013 26.672 -6.790 1.00 34.31 C ATOM 294 O ALA A 19 2.912 27.511 -6.832 1.00 35.50 O ATOM 295 CB ALA A 19 2.436 25.013 -4.967 1.00 21.24 C ATOM 0 H ALA A 19 0.049 24.626 -5.451 1.00 65.20 H new ATOM 0 HA ALA A 19 1.531 26.937 -4.731 1.00 73.31 H new ATOM 0 HB1 ALA A 19 3.455 25.391 -4.890 1.00 21.24 H new ATOM 0 HB2 ALA A 19 2.102 24.669 -3.988 1.00 21.24 H new ATOM 0 HB3 ALA A 19 2.409 24.182 -5.672 1.00 21.24 H new ATOM 301 N GLY A 20 1.420 26.192 -7.879 1.00 74.21 N ATOM 302 CA GLY A 20 1.815 26.646 -9.200 1.00 35.43 C ATOM 303 C GLY A 20 1.628 28.139 -9.379 1.00 53.14 C ATOM 304 O GLY A 20 2.236 28.746 -10.261 1.00 61.21 O ATOM 0 H GLY A 20 0.673 25.497 -7.870 1.00 74.21 H new ATOM 0 HA2 GLY A 20 2.861 26.391 -9.371 1.00 35.43 H new ATOM 0 HA3 GLY A 20 1.231 26.117 -9.953 1.00 35.43 H new ATOM 308 N ARG A 21 0.783 28.733 -8.543 1.00 11.10 N ATOM 309 CA ARG A 21 0.515 30.164 -8.616 1.00 4.43 C ATOM 310 C ARG A 21 1.539 30.951 -7.802 1.00 32.23 C ATOM 311 O ARG A 21 2.046 31.979 -8.250 1.00 72.40 O ATOM 312 CB ARG A 21 -0.896 30.467 -8.110 1.00 11.43 C ATOM 313 CG ARG A 21 -1.539 31.670 -8.781 1.00 4.31 C ATOM 314 CD ARG A 21 -2.489 32.392 -7.839 1.00 2.54 C ATOM 315 NE ARG A 21 -3.869 31.944 -8.003 1.00 22.52 N ATOM 316 CZ ARG A 21 -4.669 32.367 -8.975 1.00 3.30 C ATOM 317 NH1 ARG A 21 -4.228 33.245 -9.865 1.00 41.43 N ATOM 318 NH2 ARG A 21 -5.912 31.912 -9.058 1.00 53.23 N ATOM 0 H ARG A 21 0.272 28.245 -7.807 1.00 11.10 H new ATOM 0 HA ARG A 21 0.593 30.470 -9.659 1.00 4.43 H new ATOM 0 HB2 ARG A 21 -1.526 29.592 -8.271 1.00 11.43 H new ATOM 0 HB3 ARG A 21 -0.858 30.639 -7.034 1.00 11.43 H new ATOM 0 HG2 ARG A 21 -0.763 32.359 -9.116 1.00 4.31 H new ATOM 0 HG3 ARG A 21 -2.082 31.346 -9.669 1.00 4.31 H new ATOM 0 HD2 ARG A 21 -2.174 32.225 -6.809 1.00 2.54 H new ATOM 0 HD3 ARG A 21 -2.433 33.465 -8.020 1.00 2.54 H new ATOM 0 HE ARG A 21 -4.239 31.269 -7.334 1.00 22.52 H new ATOM 0 HH11 ARG A 21 -3.273 33.597 -9.804 1.00 41.43 H new ATOM 0 HH12 ARG A 21 -4.844 33.569 -10.611 1.00 41.43 H new ATOM 0 HH21 ARG A 21 -6.254 31.236 -8.375 1.00 53.23 H new ATOM 0 HH22 ARG A 21 -6.525 32.238 -9.805 1.00 53.23 H new ATOM 332 N ALA A 22 1.837 30.460 -6.603 1.00 40.21 N ATOM 333 CA ALA A 22 2.800 31.116 -5.727 1.00 64.34 C ATOM 334 C ALA A 22 3.386 30.131 -4.721 1.00 44.12 C ATOM 335 O ALA A 22 2.653 29.394 -4.061 1.00 5.10 O ATOM 336 CB ALA A 22 2.147 32.285 -5.006 1.00 1.04 C ATOM 0 H ALA A 22 1.425 29.611 -6.217 1.00 40.21 H new ATOM 0 HA ALA A 22 3.616 31.494 -6.343 1.00 64.34 H new ATOM 0 HB1 ALA A 22 2.878 32.765 -4.355 1.00 1.04 H new ATOM 0 HB2 ALA A 22 1.783 33.006 -5.738 1.00 1.04 H new ATOM 0 HB3 ALA A 22 1.311 31.922 -4.407 1.00 1.04 H new ATOM 342 N ILE A 23 4.710 30.124 -4.610 1.00 24.30 N ATOM 343 CA ILE A 23 5.394 29.229 -3.684 1.00 13.53 C ATOM 344 C ILE A 23 5.936 29.994 -2.481 1.00 31.23 C ATOM 345 O ILE A 23 5.723 29.599 -1.334 1.00 54.32 O ATOM 346 CB ILE A 23 6.554 28.486 -4.371 1.00 43.53 C ATOM 347 CG1 ILE A 23 6.067 27.812 -5.655 1.00 44.15 C ATOM 348 CG2 ILE A 23 7.161 27.461 -3.425 1.00 41.03 C ATOM 349 CD1 ILE A 23 7.175 27.162 -6.454 1.00 23.30 C ATOM 0 H ILE A 23 5.330 30.728 -5.149 1.00 24.30 H new ATOM 0 HA ILE A 23 4.657 28.500 -3.347 1.00 13.53 H new ATOM 0 HB ILE A 23 7.325 29.210 -4.633 1.00 43.53 H new ATOM 0 HG12 ILE A 23 5.323 27.057 -5.400 1.00 44.15 H new ATOM 0 HG13 ILE A 23 5.568 28.554 -6.278 1.00 44.15 H new ATOM 0 HG21 ILE A 23 7.980 26.944 -3.925 1.00 41.03 H new ATOM 0 HG22 ILE A 23 7.540 27.966 -2.536 1.00 41.03 H new ATOM 0 HG23 ILE A 23 6.399 26.738 -3.135 1.00 41.03 H new ATOM 0 HD11 ILE A 23 6.757 26.704 -7.350 1.00 23.30 H new ATOM 0 HD12 ILE A 23 7.908 27.916 -6.740 1.00 23.30 H new ATOM 0 HD13 ILE A 23 7.660 26.396 -5.848 1.00 23.30 H new ATOM 361 N ARG A 24 6.637 31.090 -2.750 1.00 53.42 N ATOM 362 CA ARG A 24 7.209 31.911 -1.690 1.00 1.11 C ATOM 363 C ARG A 24 6.888 33.386 -1.911 1.00 3.40 C ATOM 364 O ARG A 24 7.789 34.222 -1.997 1.00 33.43 O ATOM 365 CB ARG A 24 8.724 31.712 -1.624 1.00 5.24 C ATOM 366 CG ARG A 24 9.421 31.888 -2.963 1.00 70.21 C ATOM 367 CD ARG A 24 9.616 30.555 -3.669 1.00 34.02 C ATOM 368 NE ARG A 24 9.716 30.712 -5.117 1.00 53.13 N ATOM 369 CZ ARG A 24 10.023 29.719 -5.945 1.00 11.33 C ATOM 370 NH1 ARG A 24 10.258 28.504 -5.469 1.00 43.31 N ATOM 371 NH2 ARG A 24 10.095 29.941 -7.251 1.00 73.11 N ATOM 0 H ARG A 24 6.823 31.430 -3.693 1.00 53.42 H new ATOM 0 HA ARG A 24 6.766 31.599 -0.744 1.00 1.11 H new ATOM 0 HB2 ARG A 24 9.144 32.420 -0.910 1.00 5.24 H new ATOM 0 HB3 ARG A 24 8.934 30.713 -1.243 1.00 5.24 H new ATOM 0 HG2 ARG A 24 8.834 32.553 -3.596 1.00 70.21 H new ATOM 0 HG3 ARG A 24 10.389 32.365 -2.811 1.00 70.21 H new ATOM 0 HD2 ARG A 24 10.519 30.075 -3.293 1.00 34.02 H new ATOM 0 HD3 ARG A 24 8.782 29.894 -3.433 1.00 34.02 H new ATOM 0 HE ARG A 24 9.541 31.635 -5.515 1.00 53.13 H new ATOM 0 HH11 ARG A 24 10.203 28.330 -4.465 1.00 43.31 H new ATOM 0 HH12 ARG A 24 10.493 27.743 -6.106 1.00 43.31 H new ATOM 0 HH21 ARG A 24 9.915 30.875 -7.620 1.00 73.11 H new ATOM 0 HH22 ARG A 24 10.331 29.178 -7.886 1.00 73.11 H new ATOM 385 N ARG A 25 5.600 33.699 -2.003 1.00 12.12 N ATOM 386 CA ARG A 25 5.160 35.073 -2.216 1.00 23.23 C ATOM 387 C ARG A 25 4.949 35.788 -0.885 1.00 1.53 C ATOM 388 O ARG A 25 5.184 35.219 0.181 1.00 14.13 O ATOM 389 CB ARG A 25 3.866 35.096 -3.031 1.00 12.14 C ATOM 390 CG ARG A 25 2.645 34.642 -2.247 1.00 70.24 C ATOM 391 CD ARG A 25 1.671 35.787 -2.020 1.00 2.45 C ATOM 392 NE ARG A 25 2.014 36.570 -0.835 1.00 21.41 N ATOM 393 CZ ARG A 25 1.582 37.808 -0.621 1.00 63.44 C ATOM 394 NH1 ARG A 25 0.795 38.401 -1.508 1.00 60.21 N ATOM 395 NH2 ARG A 25 1.938 38.455 0.481 1.00 32.42 N ATOM 0 H ARG A 25 4.842 33.020 -1.933 1.00 12.12 H new ATOM 0 HA ARG A 25 5.939 35.596 -2.770 1.00 23.23 H new ATOM 0 HB2 ARG A 25 3.696 36.108 -3.399 1.00 12.14 H new ATOM 0 HB3 ARG A 25 3.985 34.455 -3.905 1.00 12.14 H new ATOM 0 HG2 ARG A 25 2.144 33.838 -2.786 1.00 70.24 H new ATOM 0 HG3 ARG A 25 2.959 34.234 -1.286 1.00 70.24 H new ATOM 0 HD2 ARG A 25 1.665 36.437 -2.895 1.00 2.45 H new ATOM 0 HD3 ARG A 25 0.662 35.389 -1.912 1.00 2.45 H new ATOM 0 HE ARG A 25 2.618 36.143 -0.133 1.00 21.41 H new ATOM 0 HH11 ARG A 25 0.520 37.907 -2.357 1.00 60.21 H new ATOM 0 HH12 ARG A 25 0.465 39.352 -1.342 1.00 60.21 H new ATOM 0 HH21 ARG A 25 2.544 38.002 1.165 1.00 32.42 H new ATOM 0 HH22 ARG A 25 1.606 39.405 0.644 1.00 32.42 H new TER 409 ARG A 25