USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) 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) USER MOD Single : A 8 SER OG : rot 72:sc= 0.11 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 3.045 -0.330 -0.708 1.00 4.55 N ATOM 2 CA GLY A 1 2.405 -1.572 -1.097 1.00 65.40 C ATOM 3 C GLY A 1 1.798 -1.502 -2.484 1.00 15.32 C ATOM 4 O GLY A 1 2.203 -2.235 -3.385 1.00 22.23 O ATOM 0 H1 GLY A 1 3.444 -0.429 0.247 1.00 4.55 H new ATOM 0 H2 GLY A 1 3.807 -0.107 -1.380 1.00 4.55 H new ATOM 0 H3 GLY A 1 2.344 0.438 -0.712 1.00 4.55 H new ATOM 0 HA2 GLY A 1 3.136 -2.380 -1.064 1.00 65.40 H new ATOM 0 HA3 GLY A 1 1.626 -1.817 -0.375 1.00 65.40 H new ATOM 8 N ALA A 2 0.820 -0.617 -2.655 1.00 63.54 N ATOM 9 CA ALA A 2 0.156 -0.454 -3.942 1.00 54.32 C ATOM 10 C ALA A 2 -0.895 0.650 -3.881 1.00 3.10 C ATOM 11 O ALA A 2 -1.103 1.376 -4.853 1.00 72.22 O ATOM 12 CB ALA A 2 -0.480 -1.766 -4.379 1.00 5.42 C ATOM 0 H ALA A 2 0.471 -0.003 -1.919 1.00 63.54 H new ATOM 0 HA ALA A 2 0.908 -0.165 -4.676 1.00 54.32 H new ATOM 0 HB1 ALA A 2 -0.972 -1.629 -5.342 1.00 5.42 H new ATOM 0 HB2 ALA A 2 0.291 -2.531 -4.471 1.00 5.42 H new ATOM 0 HB3 ALA A 2 -1.215 -2.079 -3.637 1.00 5.42 H new ATOM 18 N TRP A 3 -1.553 0.770 -2.734 1.00 52.40 N ATOM 19 CA TRP A 3 -2.583 1.786 -2.547 1.00 51.21 C ATOM 20 C TRP A 3 -1.963 3.174 -2.427 1.00 14.02 C ATOM 21 O TRP A 3 -2.525 4.160 -2.906 1.00 22.51 O ATOM 22 CB TRP A 3 -3.415 1.476 -1.301 1.00 64.45 C ATOM 23 CG TRP A 3 -2.613 1.481 -0.035 1.00 44.53 C ATOM 24 CD1 TRP A 3 -2.019 0.407 0.564 1.00 43.44 C ATOM 25 CD2 TRP A 3 -2.319 2.616 0.788 1.00 61.52 C ATOM 26 NE1 TRP A 3 -1.373 0.805 1.710 1.00 54.55 N ATOM 27 CE2 TRP A 3 -1.542 2.155 1.869 1.00 42.51 C ATOM 28 CE3 TRP A 3 -2.635 3.975 0.716 1.00 62.21 C ATOM 29 CZ2 TRP A 3 -1.079 3.007 2.868 1.00 0.42 C ATOM 30 CZ3 TRP A 3 -2.175 4.819 1.709 1.00 60.04 C ATOM 31 CH2 TRP A 3 -1.403 4.333 2.773 1.00 53.33 C ATOM 0 H TRP A 3 -1.392 0.177 -1.920 1.00 52.40 H new ATOM 0 HA TRP A 3 -3.233 1.773 -3.422 1.00 51.21 H new ATOM 0 HB2 TRP A 3 -4.218 2.209 -1.217 1.00 64.45 H new ATOM 0 HB3 TRP A 3 -3.886 0.500 -1.421 1.00 64.45 H new ATOM 0 HD1 TRP A 3 -2.052 -0.606 0.192 1.00 43.44 H new ATOM 0 HE1 TRP A 3 -0.852 0.194 2.340 1.00 54.55 H new ATOM 0 HE3 TRP A 3 -3.228 4.359 -0.101 1.00 62.21 H new ATOM 0 HZ2 TRP A 3 -0.485 2.634 3.689 1.00 0.42 H new ATOM 0 HZ3 TRP A 3 -2.415 5.871 1.664 1.00 60.04 H new ATOM 0 HH2 TRP A 3 -1.057 5.018 3.533 1.00 53.33 H new ATOM 42 N LYS A 4 -0.803 3.245 -1.784 1.00 45.34 N ATOM 43 CA LYS A 4 -0.105 4.513 -1.602 1.00 61.41 C ATOM 44 C LYS A 4 0.321 5.097 -2.945 1.00 1.20 C ATOM 45 O LYS A 4 0.342 6.314 -3.124 1.00 2.12 O ATOM 46 CB LYS A 4 1.121 4.319 -0.706 1.00 54.41 C ATOM 47 CG LYS A 4 1.733 5.623 -0.224 1.00 1.01 C ATOM 48 CD LYS A 4 3.089 5.396 0.424 1.00 14.22 C ATOM 49 CE LYS A 4 4.045 6.542 0.132 1.00 11.30 C ATOM 50 NZ LYS A 4 4.695 6.396 -1.200 1.00 3.24 N ATOM 0 H LYS A 4 -0.326 2.439 -1.380 1.00 45.34 H new ATOM 0 HA LYS A 4 -0.791 5.212 -1.123 1.00 61.41 H new ATOM 0 HB2 LYS A 4 0.838 3.719 0.159 1.00 54.41 H new ATOM 0 HB3 LYS A 4 1.875 3.754 -1.253 1.00 54.41 H new ATOM 0 HG2 LYS A 4 1.841 6.308 -1.065 1.00 1.01 H new ATOM 0 HG3 LYS A 4 1.062 6.099 0.491 1.00 1.01 H new ATOM 0 HD2 LYS A 4 2.965 5.290 1.502 1.00 14.22 H new ATOM 0 HD3 LYS A 4 3.516 4.462 0.059 1.00 14.22 H new ATOM 0 HE2 LYS A 4 3.502 7.486 0.170 1.00 11.30 H new ATOM 0 HE3 LYS A 4 4.810 6.583 0.907 1.00 11.30 H new ATOM 0 HZ1 LYS A 4 5.339 7.197 -1.362 1.00 3.24 H new ATOM 0 HZ2 LYS A 4 5.234 5.507 -1.228 1.00 3.24 H new ATOM 0 HZ3 LYS A 4 3.967 6.382 -1.942 1.00 3.24 H new ATOM 64 N ASN A 5 0.658 4.222 -3.886 1.00 64.42 N ATOM 65 CA ASN A 5 1.083 4.652 -5.214 1.00 31.25 C ATOM 66 C ASN A 5 0.066 5.610 -5.826 1.00 74.52 C ATOM 67 O ASN A 5 0.429 6.650 -6.375 1.00 14.21 O ATOM 68 CB ASN A 5 1.275 3.440 -6.128 1.00 54.20 C ATOM 69 CG ASN A 5 2.725 3.007 -6.217 1.00 62.12 C ATOM 70 OD1 ASN A 5 3.400 2.845 -5.200 1.00 52.02 O ATOM 71 ND2 ASN A 5 3.212 2.817 -7.438 1.00 51.11 N ATOM 0 H ASN A 5 0.645 3.211 -3.754 1.00 64.42 H new ATOM 0 HA ASN A 5 2.034 5.176 -5.113 1.00 31.25 H new ATOM 0 HB2 ASN A 5 0.673 2.610 -5.758 1.00 54.20 H new ATOM 0 HB3 ASN A 5 0.908 3.679 -7.126 1.00 54.20 H new ATOM 0 HD21 ASN A 5 4.182 2.525 -7.561 1.00 51.11 H new ATOM 0 HD22 ASN A 5 2.616 2.963 -8.253 1.00 51.11 H new ATOM 78 N PHE A 6 -1.210 5.251 -5.728 1.00 72.11 N ATOM 79 CA PHE A 6 -2.281 6.078 -6.273 1.00 21.24 C ATOM 80 C PHE A 6 -2.248 7.478 -5.668 1.00 4.32 C ATOM 81 O PHE A 6 -2.363 8.476 -6.380 1.00 21.04 O ATOM 82 CB PHE A 6 -3.641 5.428 -6.008 1.00 63.12 C ATOM 83 CG PHE A 6 -4.754 6.013 -6.829 1.00 14.23 C ATOM 84 CD1 PHE A 6 -5.236 7.284 -6.560 1.00 53.22 C ATOM 85 CD2 PHE A 6 -5.319 5.293 -7.869 1.00 30.43 C ATOM 86 CE1 PHE A 6 -6.262 7.825 -7.313 1.00 65.41 C ATOM 87 CE2 PHE A 6 -6.344 5.828 -8.625 1.00 53.04 C ATOM 88 CZ PHE A 6 -6.815 7.096 -8.348 1.00 14.22 C ATOM 0 H PHE A 6 -1.528 4.393 -5.276 1.00 72.11 H new ATOM 0 HA PHE A 6 -2.130 6.162 -7.349 1.00 21.24 H new ATOM 0 HB2 PHE A 6 -3.571 4.360 -6.214 1.00 63.12 H new ATOM 0 HB3 PHE A 6 -3.886 5.533 -4.951 1.00 63.12 H new ATOM 0 HD1 PHE A 6 -4.806 7.859 -5.753 1.00 53.22 H new ATOM 0 HD2 PHE A 6 -4.954 4.301 -8.091 1.00 30.43 H new ATOM 0 HE1 PHE A 6 -6.630 8.816 -7.092 1.00 65.41 H new ATOM 0 HE2 PHE A 6 -6.776 5.255 -9.432 1.00 53.04 H new ATOM 0 HZ PHE A 6 -7.614 7.517 -8.940 1.00 14.22 H new ATOM 98 N TRP A 7 -2.090 7.543 -4.351 1.00 11.42 N ATOM 99 CA TRP A 7 -2.042 8.821 -3.649 1.00 53.33 C ATOM 100 C TRP A 7 -0.887 9.678 -4.156 1.00 74.14 C ATOM 101 O TRP A 7 -1.028 10.889 -4.325 1.00 52.10 O ATOM 102 CB TRP A 7 -1.902 8.595 -2.143 1.00 74.31 C ATOM 103 CG TRP A 7 -3.137 8.026 -1.511 1.00 3.32 C ATOM 104 CD1 TRP A 7 -3.215 6.917 -0.717 1.00 43.44 C ATOM 105 CD2 TRP A 7 -4.469 8.538 -1.621 1.00 33.02 C ATOM 106 NE1 TRP A 7 -4.516 6.709 -0.328 1.00 22.14 N ATOM 107 CE2 TRP A 7 -5.305 7.690 -0.868 1.00 23.23 C ATOM 108 CE3 TRP A 7 -5.038 9.631 -2.280 1.00 61.02 C ATOM 109 CZ2 TRP A 7 -6.676 7.902 -0.759 1.00 34.12 C ATOM 110 CZ3 TRP A 7 -6.400 9.840 -2.171 1.00 65.13 C ATOM 111 CH2 TRP A 7 -7.206 8.980 -1.415 1.00 34.51 C ATOM 0 H TRP A 7 -1.993 6.726 -3.748 1.00 11.42 H new ATOM 0 HA TRP A 7 -2.975 9.349 -3.845 1.00 53.33 H new ATOM 0 HB2 TRP A 7 -1.065 7.921 -1.960 1.00 74.31 H new ATOM 0 HB3 TRP A 7 -1.659 9.542 -1.662 1.00 74.31 H new ATOM 0 HD1 TRP A 7 -2.377 6.296 -0.437 1.00 43.44 H new ATOM 0 HE1 TRP A 7 -4.842 5.947 0.267 1.00 22.14 H new ATOM 0 HE3 TRP A 7 -4.424 10.301 -2.864 1.00 61.02 H new ATOM 0 HZ2 TRP A 7 -7.300 7.239 -0.177 1.00 34.12 H new ATOM 0 HZ3 TRP A 7 -6.850 10.681 -2.678 1.00 65.13 H new ATOM 0 HH2 TRP A 7 -8.267 9.171 -1.348 1.00 34.51 H new ATOM 122 N SER A 8 0.254 9.041 -4.398 1.00 42.41 N ATOM 123 CA SER A 8 1.435 9.747 -4.883 1.00 32.21 C ATOM 124 C SER A 8 1.131 10.483 -6.184 1.00 44.22 C ATOM 125 O SER A 8 1.631 11.584 -6.419 1.00 32.34 O ATOM 126 CB SER A 8 2.589 8.766 -5.096 1.00 63.11 C ATOM 127 OG SER A 8 2.879 8.053 -3.906 1.00 61.01 O ATOM 0 H SER A 8 0.386 8.038 -4.266 1.00 42.41 H new ATOM 0 HA SER A 8 1.725 10.480 -4.130 1.00 32.21 H new ATOM 0 HB2 SER A 8 2.332 8.065 -5.890 1.00 63.11 H new ATOM 0 HB3 SER A 8 3.476 9.309 -5.424 1.00 63.11 H new ATOM 0 HG SER A 8 2.164 7.407 -3.729 1.00 61.01 H new ATOM 133 N SER A 9 0.309 9.867 -7.028 1.00 1.35 N ATOM 134 CA SER A 9 -0.059 10.461 -8.307 1.00 42.35 C ATOM 135 C SER A 9 -0.870 11.737 -8.101 1.00 73.42 C ATOM 136 O SER A 9 -0.518 12.800 -8.613 1.00 1.44 O ATOM 137 CB SER A 9 -0.860 9.463 -9.145 1.00 53.23 C ATOM 138 OG SER A 9 -0.404 9.441 -10.487 1.00 12.32 O ATOM 0 H SER A 9 -0.115 8.957 -6.848 1.00 1.35 H new ATOM 0 HA SER A 9 0.858 10.717 -8.838 1.00 42.35 H new ATOM 0 HB2 SER A 9 -0.772 8.467 -8.712 1.00 53.23 H new ATOM 0 HB3 SER A 9 -1.917 9.729 -9.121 1.00 53.23 H new ATOM 0 HG SER A 9 -0.931 8.794 -11.001 1.00 12.32 H new ATOM 144 N LEU A 10 -1.959 11.622 -7.349 1.00 1.25 N ATOM 145 CA LEU A 10 -2.822 12.765 -7.073 1.00 54.42 C ATOM 146 C LEU A 10 -2.025 13.918 -6.472 1.00 4.01 C ATOM 147 O LEU A 10 -2.314 15.087 -6.729 1.00 21.31 O ATOM 148 CB LEU A 10 -3.950 12.360 -6.123 1.00 14.33 C ATOM 149 CG LEU A 10 -4.695 11.072 -6.475 1.00 54.55 C ATOM 150 CD1 LEU A 10 -5.794 10.797 -5.461 1.00 74.41 C ATOM 151 CD2 LEU A 10 -5.273 11.159 -7.881 1.00 34.44 C ATOM 0 H LEU A 10 -2.265 10.749 -6.920 1.00 1.25 H new ATOM 0 HA LEU A 10 -3.252 13.099 -8.017 1.00 54.42 H new ATOM 0 HB2 LEU A 10 -3.533 12.253 -5.121 1.00 14.33 H new ATOM 0 HB3 LEU A 10 -4.673 13.175 -6.082 1.00 14.33 H new ATOM 0 HG LEU A 10 -3.986 10.244 -6.445 1.00 54.55 H new ATOM 0 HD11 LEU A 10 -6.313 9.877 -5.728 1.00 74.41 H new ATOM 0 HD12 LEU A 10 -5.355 10.692 -4.469 1.00 74.41 H new ATOM 0 HD13 LEU A 10 -6.502 11.625 -5.458 1.00 74.41 H new ATOM 0 HD21 LEU A 10 -5.800 10.234 -8.116 1.00 34.44 H new ATOM 0 HD22 LEU A 10 -5.968 11.997 -7.938 1.00 34.44 H new ATOM 0 HD23 LEU A 10 -4.465 11.308 -8.598 1.00 34.44 H new ATOM 163 N ARG A 11 -1.018 13.581 -5.672 1.00 72.42 N ATOM 164 CA ARG A 11 -0.178 14.587 -5.035 1.00 42.33 C ATOM 165 C ARG A 11 0.410 15.540 -6.072 1.00 54.33 C ATOM 166 O ARG A 11 0.380 16.759 -5.899 1.00 22.10 O ATOM 167 CB ARG A 11 0.949 13.917 -4.247 1.00 11.22 C ATOM 168 CG ARG A 11 1.126 14.476 -2.844 1.00 64.43 C ATOM 169 CD ARG A 11 1.431 13.375 -1.841 1.00 20.53 C ATOM 170 NE ARG A 11 0.238 12.952 -1.112 1.00 53.43 N ATOM 171 CZ ARG A 11 -0.387 13.714 -0.222 1.00 14.35 C ATOM 172 NH1 ARG A 11 0.065 14.931 0.049 1.00 30.20 N ATOM 173 NH2 ARG A 11 -1.468 13.260 0.400 1.00 22.43 N ATOM 0 H ARG A 11 -0.765 12.618 -5.450 1.00 72.42 H new ATOM 0 HA ARG A 11 -0.800 15.162 -4.349 1.00 42.33 H new ATOM 0 HB2 ARG A 11 0.749 12.848 -4.180 1.00 11.22 H new ATOM 0 HB3 ARG A 11 1.884 14.033 -4.796 1.00 11.22 H new ATOM 0 HG2 ARG A 11 1.935 15.206 -2.841 1.00 64.43 H new ATOM 0 HG3 ARG A 11 0.220 15.003 -2.544 1.00 64.43 H new ATOM 0 HD2 ARG A 11 1.860 12.519 -2.362 1.00 20.53 H new ATOM 0 HD3 ARG A 11 2.182 13.727 -1.134 1.00 20.53 H new ATOM 0 HE ARG A 11 -0.135 12.021 -1.297 1.00 53.43 H new ATOM 0 HH11 ARG A 11 0.895 15.284 -0.427 1.00 30.20 H new ATOM 0 HH12 ARG A 11 -0.418 15.514 0.733 1.00 30.20 H new ATOM 0 HH21 ARG A 11 -1.820 12.325 0.195 1.00 22.43 H new ATOM 0 HH22 ARG A 11 -1.947 13.846 1.083 1.00 22.43 H new ATOM 187 N LYS A 12 0.944 14.977 -7.151 1.00 35.23 N ATOM 188 CA LYS A 12 1.538 15.775 -8.217 1.00 34.42 C ATOM 189 C LYS A 12 0.520 16.753 -8.796 1.00 24.14 C ATOM 190 O LYS A 12 0.847 17.903 -9.087 1.00 33.31 O ATOM 191 CB LYS A 12 2.074 14.865 -9.324 1.00 75.25 C ATOM 192 CG LYS A 12 3.571 14.626 -9.244 1.00 23.54 C ATOM 193 CD LYS A 12 3.957 13.940 -7.943 1.00 40.05 C ATOM 194 CE LYS A 12 4.395 14.947 -6.891 1.00 14.01 C ATOM 195 NZ LYS A 12 5.583 14.472 -6.129 1.00 51.33 N ATOM 0 H LYS A 12 0.977 13.970 -7.310 1.00 35.23 H new ATOM 0 HA LYS A 12 2.364 16.346 -7.793 1.00 34.42 H new ATOM 0 HB2 LYS A 12 1.558 13.906 -9.276 1.00 75.25 H new ATOM 0 HB3 LYS A 12 1.836 15.306 -10.292 1.00 75.25 H new ATOM 0 HG2 LYS A 12 3.888 14.013 -10.088 1.00 23.54 H new ATOM 0 HG3 LYS A 12 4.097 15.577 -9.325 1.00 23.54 H new ATOM 0 HD2 LYS A 12 3.110 13.366 -7.568 1.00 40.05 H new ATOM 0 HD3 LYS A 12 4.765 13.232 -8.129 1.00 40.05 H new ATOM 0 HE2 LYS A 12 4.628 15.897 -7.372 1.00 14.01 H new ATOM 0 HE3 LYS A 12 3.572 15.133 -6.201 1.00 14.01 H new ATOM 0 HZ1 LYS A 12 5.850 15.186 -5.422 1.00 51.33 H new ATOM 0 HZ2 LYS A 12 5.353 13.579 -5.649 1.00 51.33 H new ATOM 0 HZ3 LYS A 12 6.377 14.319 -6.783 1.00 51.33 H new ATOM 209 N GLY A 13 -0.715 16.288 -8.958 1.00 42.34 N ATOM 210 CA GLY A 13 -1.761 17.136 -9.500 1.00 63.14 C ATOM 211 C GLY A 13 -2.000 18.373 -8.657 1.00 62.32 C ATOM 212 O GLY A 13 -2.019 19.490 -9.173 1.00 4.50 O ATOM 0 H GLY A 13 -1.010 15.340 -8.724 1.00 42.34 H new ATOM 0 HA2 GLY A 13 -1.492 17.437 -10.513 1.00 63.14 H new ATOM 0 HA3 GLY A 13 -2.687 16.565 -9.572 1.00 63.14 H new ATOM 216 N PHE A 14 -2.185 18.173 -7.356 1.00 43.44 N ATOM 217 CA PHE A 14 -2.427 19.282 -6.440 1.00 23.40 C ATOM 218 C PHE A 14 -1.191 20.168 -6.321 1.00 3.54 C ATOM 219 O PHE A 14 -1.298 21.374 -6.092 1.00 63.43 O ATOM 220 CB PHE A 14 -2.824 18.753 -5.060 1.00 60.22 C ATOM 221 CG PHE A 14 -3.351 19.816 -4.140 1.00 2.24 C ATOM 222 CD1 PHE A 14 -2.483 20.593 -3.388 1.00 74.43 C ATOM 223 CD2 PHE A 14 -4.714 20.039 -4.025 1.00 45.01 C ATOM 224 CE1 PHE A 14 -2.965 21.572 -2.540 1.00 42.33 C ATOM 225 CE2 PHE A 14 -5.201 21.017 -3.179 1.00 43.53 C ATOM 226 CZ PHE A 14 -4.325 21.784 -2.435 1.00 54.21 C ATOM 0 H PHE A 14 -2.172 17.254 -6.913 1.00 43.44 H new ATOM 0 HA PHE A 14 -3.245 19.881 -6.841 1.00 23.40 H new ATOM 0 HB2 PHE A 14 -3.582 17.979 -5.181 1.00 60.22 H new ATOM 0 HB3 PHE A 14 -1.957 18.280 -4.598 1.00 60.22 H new ATOM 0 HD1 PHE A 14 -1.418 20.431 -3.466 1.00 74.43 H new ATOM 0 HD2 PHE A 14 -5.403 19.442 -4.603 1.00 45.01 H new ATOM 0 HE1 PHE A 14 -2.278 22.171 -1.960 1.00 42.33 H new ATOM 0 HE2 PHE A 14 -6.265 21.182 -3.099 1.00 43.53 H new ATOM 0 HZ PHE A 14 -4.704 22.548 -1.772 1.00 54.21 H new ATOM 236 N TYR A 15 -0.019 19.563 -6.476 1.00 44.21 N ATOM 237 CA TYR A 15 1.238 20.296 -6.383 1.00 4.10 C ATOM 238 C TYR A 15 1.237 21.502 -7.318 1.00 73.41 C ATOM 239 O TYR A 15 1.832 22.536 -7.017 1.00 25.02 O ATOM 240 CB TYR A 15 2.415 19.378 -6.719 1.00 34.32 C ATOM 241 CG TYR A 15 3.663 19.676 -5.920 1.00 1.01 C ATOM 242 CD1 TYR A 15 4.336 20.883 -6.070 1.00 35.22 C ATOM 243 CD2 TYR A 15 4.171 18.751 -5.016 1.00 10.20 C ATOM 244 CE1 TYR A 15 5.477 21.160 -5.343 1.00 20.44 C ATOM 245 CE2 TYR A 15 5.311 19.020 -4.283 1.00 51.15 C ATOM 246 CZ TYR A 15 5.960 20.225 -4.450 1.00 44.44 C ATOM 247 OH TYR A 15 7.097 20.496 -3.724 1.00 1.44 O ATOM 0 H TYR A 15 0.087 18.567 -6.667 1.00 44.21 H new ATOM 0 HA TYR A 15 1.345 20.653 -5.359 1.00 4.10 H new ATOM 0 HB2 TYR A 15 2.120 18.344 -6.543 1.00 34.32 H new ATOM 0 HB3 TYR A 15 2.644 19.468 -7.781 1.00 34.32 H new ATOM 0 HD1 TYR A 15 3.960 21.617 -6.767 1.00 35.22 H new ATOM 0 HD2 TYR A 15 3.666 17.805 -4.884 1.00 10.20 H new ATOM 0 HE1 TYR A 15 5.988 22.102 -5.472 1.00 20.44 H new ATOM 0 HE2 TYR A 15 5.691 18.291 -3.583 1.00 51.15 H new ATOM 0 HH TYR A 15 7.302 19.735 -3.141 1.00 1.44 H new ATOM 257 N ASP A 16 0.562 21.360 -8.454 1.00 22.13 N ATOM 258 CA ASP A 16 0.480 22.437 -9.434 1.00 22.33 C ATOM 259 C ASP A 16 -0.925 23.030 -9.473 1.00 4.24 C ATOM 260 O ASP A 16 -1.353 23.572 -10.491 1.00 4.13 O ATOM 261 CB ASP A 16 0.869 21.923 -10.821 1.00 11.30 C ATOM 262 CG ASP A 16 1.594 22.970 -11.644 1.00 1.15 C ATOM 263 OD1 ASP A 16 1.391 24.175 -11.383 1.00 64.23 O ATOM 264 OD2 ASP A 16 2.365 22.585 -12.547 1.00 22.22 O ATOM 0 H ASP A 16 0.064 20.510 -8.719 1.00 22.13 H new ATOM 0 HA ASP A 16 1.177 23.220 -9.137 1.00 22.33 H new ATOM 0 HB2 ASP A 16 1.505 21.044 -10.714 1.00 11.30 H new ATOM 0 HB3 ASP A 16 -0.028 21.605 -11.352 1.00 11.30 H new ATOM 269 N GLY A 17 -1.638 22.923 -8.356 1.00 33.41 N ATOM 270 CA GLY A 17 -2.988 23.452 -8.284 1.00 63.10 C ATOM 271 C GLY A 17 -3.096 24.637 -7.345 1.00 54.13 C ATOM 272 O GLY A 17 -3.549 25.710 -7.741 1.00 52.54 O ATOM 0 H GLY A 17 -1.305 22.480 -7.500 1.00 33.41 H new ATOM 0 HA2 GLY A 17 -3.311 23.751 -9.281 1.00 63.10 H new ATOM 0 HA3 GLY A 17 -3.666 22.666 -7.952 1.00 63.10 H new ATOM 276 N GLU A 18 -2.681 24.442 -6.098 1.00 34.15 N ATOM 277 CA GLU A 18 -2.737 25.504 -5.100 1.00 32.23 C ATOM 278 C GLU A 18 -1.437 26.303 -5.082 1.00 72.13 C ATOM 279 O GLU A 18 -1.450 27.526 -4.944 1.00 62.43 O ATOM 280 CB GLU A 18 -3.007 24.917 -3.713 1.00 24.14 C ATOM 281 CG GLU A 18 -4.202 25.539 -3.010 1.00 61.33 C ATOM 282 CD GLU A 18 -5.505 24.839 -3.346 1.00 24.12 C ATOM 283 OE1 GLU A 18 -5.603 24.269 -4.453 1.00 13.31 O ATOM 284 OE2 GLU A 18 -6.425 24.861 -2.502 1.00 60.13 O ATOM 0 H GLU A 18 -2.303 23.559 -5.754 1.00 34.15 H new ATOM 0 HA GLU A 18 -3.553 26.176 -5.367 1.00 32.23 H new ATOM 0 HB2 GLU A 18 -3.170 23.843 -3.808 1.00 24.14 H new ATOM 0 HB3 GLU A 18 -2.121 25.051 -3.092 1.00 24.14 H new ATOM 0 HG2 GLU A 18 -4.043 25.505 -1.932 1.00 61.33 H new ATOM 0 HG3 GLU A 18 -4.276 26.590 -3.288 1.00 61.33 H new ATOM 291 N ALA A 19 -0.317 25.602 -5.223 1.00 22.04 N ATOM 292 CA ALA A 19 0.991 26.245 -5.225 1.00 23.15 C ATOM 293 C ALA A 19 1.226 27.008 -6.524 1.00 0.02 C ATOM 294 O ALA A 19 2.011 27.954 -6.566 1.00 65.13 O ATOM 295 CB ALA A 19 2.088 25.212 -5.012 1.00 34.43 C ATOM 0 H ALA A 19 -0.289 24.589 -5.337 1.00 22.04 H new ATOM 0 HA ALA A 19 1.017 26.961 -4.404 1.00 23.15 H new ATOM 0 HB1 ALA A 19 3.059 25.707 -5.016 1.00 34.43 H new ATOM 0 HB2 ALA A 19 1.938 24.714 -4.054 1.00 34.43 H new ATOM 0 HB3 ALA A 19 2.053 24.474 -5.813 1.00 34.43 H new ATOM 301 N GLY A 20 0.540 26.590 -7.583 1.00 34.40 N ATOM 302 CA GLY A 20 0.688 27.245 -8.869 1.00 65.34 C ATOM 303 C GLY A 20 0.422 28.735 -8.795 1.00 43.13 C ATOM 304 O GLY A 20 0.940 29.506 -9.604 1.00 72.30 O ATOM 0 H GLY A 20 -0.116 25.809 -7.573 1.00 34.40 H new ATOM 0 HA2 GLY A 20 1.698 27.078 -9.244 1.00 65.34 H new ATOM 0 HA3 GLY A 20 0.002 26.792 -9.585 1.00 65.34 H new ATOM 308 N ARG A 21 -0.388 29.142 -7.824 1.00 11.31 N ATOM 309 CA ARG A 21 -0.724 30.550 -7.649 1.00 53.24 C ATOM 310 C ARG A 21 0.453 31.322 -7.061 1.00 24.52 C ATOM 311 O ARG A 21 0.847 32.365 -7.581 1.00 64.45 O ATOM 312 CB ARG A 21 -1.948 30.696 -6.742 1.00 65.33 C ATOM 313 CG ARG A 21 -3.271 30.554 -7.477 1.00 23.43 C ATOM 314 CD ARG A 21 -3.874 31.910 -7.804 1.00 54.34 C ATOM 315 NE ARG A 21 -3.661 32.282 -9.201 1.00 30.44 N ATOM 316 CZ ARG A 21 -4.324 33.257 -9.811 1.00 51.42 C ATOM 317 NH1 ARG A 21 -5.237 33.956 -9.152 1.00 14.54 N ATOM 318 NH2 ARG A 21 -4.074 33.536 -11.084 1.00 64.11 N ATOM 0 H ARG A 21 -0.824 28.517 -7.146 1.00 11.31 H new ATOM 0 HA ARG A 21 -0.955 30.966 -8.630 1.00 53.24 H new ATOM 0 HB2 ARG A 21 -1.897 29.945 -5.954 1.00 65.33 H new ATOM 0 HB3 ARG A 21 -1.915 31.671 -6.256 1.00 65.33 H new ATOM 0 HG2 ARG A 21 -3.118 29.991 -8.398 1.00 23.43 H new ATOM 0 HG3 ARG A 21 -3.969 29.982 -6.865 1.00 23.43 H new ATOM 0 HD2 ARG A 21 -4.943 31.892 -7.593 1.00 54.34 H new ATOM 0 HD3 ARG A 21 -3.434 32.668 -7.156 1.00 54.34 H new ATOM 0 HE ARG A 21 -2.965 31.764 -9.737 1.00 30.44 H new ATOM 0 HH11 ARG A 21 -5.432 33.745 -8.173 1.00 14.54 H new ATOM 0 HH12 ARG A 21 -5.745 34.705 -9.624 1.00 14.54 H new ATOM 0 HH21 ARG A 21 -3.372 33.001 -11.595 1.00 64.11 H new ATOM 0 HH22 ARG A 21 -4.584 34.285 -11.552 1.00 64.11 H new ATOM 332 N ALA A 22 1.010 30.801 -5.972 1.00 63.12 N ATOM 333 CA ALA A 22 2.143 31.439 -5.314 1.00 2.42 C ATOM 334 C ALA A 22 2.915 30.441 -4.458 1.00 32.22 C ATOM 335 O ALA A 22 2.354 29.820 -3.554 1.00 51.31 O ATOM 336 CB ALA A 22 1.669 32.610 -4.465 1.00 63.20 C ATOM 0 H ALA A 22 0.695 29.939 -5.527 1.00 63.12 H new ATOM 0 HA ALA A 22 2.816 31.812 -6.086 1.00 2.42 H new ATOM 0 HB1 ALA A 22 2.526 33.077 -3.979 1.00 63.20 H new ATOM 0 HB2 ALA A 22 1.169 33.341 -5.100 1.00 63.20 H new ATOM 0 HB3 ALA A 22 0.973 32.251 -3.707 1.00 63.20 H new ATOM 342 N ILE A 23 4.203 30.290 -4.748 1.00 55.34 N ATOM 343 CA ILE A 23 5.050 29.367 -4.004 1.00 43.14 C ATOM 344 C ILE A 23 5.644 30.038 -2.771 1.00 11.44 C ATOM 345 O ILE A 23 5.361 29.643 -1.640 1.00 23.34 O ATOM 346 CB ILE A 23 6.195 28.824 -4.880 1.00 32.41 C ATOM 347 CG1 ILE A 23 5.641 28.267 -6.193 1.00 43.14 C ATOM 348 CG2 ILE A 23 6.972 27.752 -4.130 1.00 42.12 C ATOM 349 CD1 ILE A 23 6.086 29.043 -7.413 1.00 52.04 C ATOM 0 H ILE A 23 4.682 30.795 -5.493 1.00 55.34 H new ATOM 0 HA ILE A 23 4.415 28.537 -3.693 1.00 43.14 H new ATOM 0 HB ILE A 23 6.875 29.643 -5.113 1.00 32.41 H new ATOM 0 HG12 ILE A 23 5.954 27.228 -6.299 1.00 43.14 H new ATOM 0 HG13 ILE A 23 4.552 28.269 -6.148 1.00 43.14 H new ATOM 0 HG21 ILE A 23 7.778 27.378 -4.762 1.00 42.12 H new ATOM 0 HG22 ILE A 23 7.393 28.178 -3.219 1.00 42.12 H new ATOM 0 HG23 ILE A 23 6.303 26.931 -3.871 1.00 42.12 H new ATOM 0 HD11 ILE A 23 5.656 28.593 -8.308 1.00 52.04 H new ATOM 0 HD12 ILE A 23 5.750 30.076 -7.330 1.00 52.04 H new ATOM 0 HD13 ILE A 23 7.174 29.020 -7.482 1.00 52.04 H new ATOM 361 N ARG A 24 6.467 31.057 -2.996 1.00 54.54 N ATOM 362 CA ARG A 24 7.100 31.785 -1.903 1.00 72.10 C ATOM 363 C ARG A 24 6.608 33.229 -1.854 1.00 21.41 C ATOM 364 O ARG A 24 6.034 33.666 -0.856 1.00 60.43 O ATOM 365 CB ARG A 24 8.621 31.758 -2.058 1.00 44.11 C ATOM 366 CG ARG A 24 9.326 30.918 -1.006 1.00 22.41 C ATOM 367 CD ARG A 24 8.918 29.455 -1.096 1.00 43.41 C ATOM 368 NE ARG A 24 9.887 28.576 -0.448 1.00 25.10 N ATOM 369 CZ ARG A 24 9.667 27.287 -0.211 1.00 43.52 C ATOM 370 NH1 ARG A 24 8.518 26.731 -0.568 1.00 13.52 N ATOM 371 NH2 ARG A 24 10.599 26.552 0.383 1.00 15.31 N ATOM 0 H ARG A 24 6.711 31.397 -3.926 1.00 54.54 H new ATOM 0 HA ARG A 24 6.828 31.295 -0.968 1.00 72.10 H new ATOM 0 HB2 ARG A 24 8.870 31.371 -3.046 1.00 44.11 H new ATOM 0 HB3 ARG A 24 9.001 32.779 -2.010 1.00 44.11 H new ATOM 0 HG2 ARG A 24 10.405 31.004 -1.133 1.00 22.41 H new ATOM 0 HG3 ARG A 24 9.090 31.302 -0.014 1.00 22.41 H new ATOM 0 HD2 ARG A 24 7.941 29.322 -0.632 1.00 43.41 H new ATOM 0 HD3 ARG A 24 8.815 29.171 -2.143 1.00 43.41 H new ATOM 0 HE ARG A 24 10.782 28.973 -0.161 1.00 25.10 H new ATOM 0 HH11 ARG A 24 7.800 27.293 -1.026 1.00 13.52 H new ATOM 0 HH12 ARG A 24 8.352 25.741 -0.385 1.00 13.52 H new ATOM 0 HH21 ARG A 24 11.485 26.976 0.658 1.00 15.31 H new ATOM 0 HH22 ARG A 24 10.429 25.563 0.565 1.00 15.31 H new ATOM 385 N ARG A 25 6.838 33.964 -2.937 1.00 20.31 N ATOM 386 CA ARG A 25 6.420 35.358 -3.017 1.00 3.25 C ATOM 387 C ARG A 25 6.944 36.152 -1.823 1.00 30.40 C ATOM 388 O ARG A 25 8.052 36.687 -1.859 1.00 22.41 O ATOM 389 CB ARG A 25 4.895 35.453 -3.076 1.00 14.21 C ATOM 390 CG ARG A 25 4.374 36.102 -4.348 1.00 32.11 C ATOM 391 CD ARG A 25 4.925 37.508 -4.522 1.00 0.40 C ATOM 392 NE ARG A 25 3.864 38.511 -4.564 1.00 31.03 N ATOM 393 CZ ARG A 25 4.021 39.727 -5.075 1.00 62.33 C ATOM 394 NH1 ARG A 25 5.190 40.088 -5.586 1.00 51.51 N ATOM 395 NH2 ARG A 25 3.008 40.583 -5.077 1.00 12.31 N ATOM 0 H ARG A 25 7.312 33.617 -3.771 1.00 20.31 H new ATOM 0 HA ARG A 25 6.839 35.785 -3.928 1.00 3.25 H new ATOM 0 HB2 ARG A 25 4.473 34.451 -2.990 1.00 14.21 H new ATOM 0 HB3 ARG A 25 4.541 36.022 -2.216 1.00 14.21 H new ATOM 0 HG2 ARG A 25 4.651 35.493 -5.208 1.00 32.11 H new ATOM 0 HG3 ARG A 25 3.285 36.138 -4.320 1.00 32.11 H new ATOM 0 HD2 ARG A 25 5.606 37.735 -3.701 1.00 0.40 H new ATOM 0 HD3 ARG A 25 5.507 37.558 -5.442 1.00 0.40 H new ATOM 0 HE ARG A 25 2.952 38.264 -4.180 1.00 31.03 H new ATOM 0 HH11 ARG A 25 5.971 39.432 -5.587 1.00 51.51 H new ATOM 0 HH12 ARG A 25 5.309 41.022 -5.978 1.00 51.51 H new ATOM 0 HH21 ARG A 25 2.107 40.308 -4.686 1.00 12.31 H new ATOM 0 HH22 ARG A 25 3.130 41.516 -5.470 1.00 12.31 H new TER 409 ARG A 25