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 Set 1.1: A 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 180:sc=-0.00167 (180deg=-0.00167) 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 :FLIP amide:sc= -0.89 F(o=-2.1,f=-0.89) USER MOD Single : A 8 SER OG : rot -170:sc= 0.62 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.589 1.343 -0.751 1.00 70.24 N ATOM 2 CA GLY A 1 3.017 2.588 -0.272 1.00 72.45 C ATOM 3 C GLY A 1 1.966 3.142 -1.213 1.00 55.21 C ATOM 4 O GLY A 1 0.803 2.743 -1.160 1.00 13.24 O ATOM 0 H1 GLY A 1 4.302 1.005 -0.073 1.00 70.24 H new ATOM 0 H2 GLY A 1 2.838 0.630 -0.848 1.00 70.24 H new ATOM 0 H3 GLY A 1 4.038 1.500 -1.676 1.00 70.24 H new ATOM 0 HA2 GLY A 1 2.572 2.426 0.710 1.00 72.45 H new ATOM 0 HA3 GLY A 1 3.811 3.324 -0.145 1.00 72.45 H new ATOM 8 N ALA A 2 2.374 4.066 -2.076 1.00 44.32 N ATOM 9 CA ALA A 2 1.459 4.676 -3.033 1.00 3.42 C ATOM 10 C ALA A 2 2.187 5.670 -3.932 1.00 61.10 C ATOM 11 O ALA A 2 1.863 5.806 -5.112 1.00 2.02 O ATOM 12 CB ALA A 2 0.314 5.363 -2.303 1.00 72.34 C ATOM 0 H ALA A 2 3.333 4.409 -2.132 1.00 44.32 H new ATOM 0 HA ALA A 2 1.052 3.886 -3.664 1.00 3.42 H new ATOM 0 HB1 ALA A 2 -0.362 5.814 -3.029 1.00 72.34 H new ATOM 0 HB2 ALA A 2 -0.230 4.630 -1.708 1.00 72.34 H new ATOM 0 HB3 ALA A 2 0.713 6.138 -1.648 1.00 72.34 H new ATOM 18 N TRP A 3 3.170 6.361 -3.367 1.00 41.42 N ATOM 19 CA TRP A 3 3.943 7.344 -4.119 1.00 23.51 C ATOM 20 C TRP A 3 4.673 6.685 -5.284 1.00 44.23 C ATOM 21 O TRP A 3 4.932 7.320 -6.307 1.00 1.52 O ATOM 22 CB TRP A 3 4.948 8.043 -3.201 1.00 74.14 C ATOM 23 CG TRP A 3 5.821 7.091 -2.441 1.00 75.10 C ATOM 24 CD1 TRP A 3 5.649 6.673 -1.152 1.00 61.23 C ATOM 25 CD2 TRP A 3 7.002 6.441 -2.922 1.00 72.42 C ATOM 26 NE1 TRP A 3 6.653 5.802 -0.803 1.00 72.32 N ATOM 27 CE2 TRP A 3 7.495 5.642 -1.872 1.00 32.13 C ATOM 28 CE3 TRP A 3 7.690 6.453 -4.138 1.00 52.34 C ATOM 29 CZ2 TRP A 3 8.644 4.866 -2.003 1.00 12.52 C ATOM 30 CZ3 TRP A 3 8.830 5.683 -4.267 1.00 1.42 C ATOM 31 CH2 TRP A 3 9.298 4.898 -3.205 1.00 15.25 C ATOM 0 H TRP A 3 3.451 6.259 -2.392 1.00 41.42 H new ATOM 0 HA TRP A 3 3.251 8.085 -4.520 1.00 23.51 H new ATOM 0 HB2 TRP A 3 5.577 8.703 -3.798 1.00 74.14 H new ATOM 0 HB3 TRP A 3 4.407 8.672 -2.494 1.00 74.14 H new ATOM 0 HD1 TRP A 3 4.843 6.982 -0.503 1.00 61.23 H new ATOM 0 HE1 TRP A 3 6.755 5.348 0.105 1.00 72.32 H new ATOM 0 HE3 TRP A 3 7.337 7.054 -4.963 1.00 52.34 H new ATOM 0 HZ2 TRP A 3 9.006 4.261 -1.185 1.00 12.52 H new ATOM 0 HZ3 TRP A 3 9.370 5.686 -5.203 1.00 1.42 H new ATOM 0 HH2 TRP A 3 10.192 4.307 -3.337 1.00 15.25 H new ATOM 42 N LYS A 4 5.004 5.408 -5.124 1.00 54.15 N ATOM 43 CA LYS A 4 5.703 4.662 -6.164 1.00 51.30 C ATOM 44 C LYS A 4 4.834 4.519 -7.409 1.00 75.31 C ATOM 45 O LYS A 4 5.312 4.671 -8.532 1.00 52.32 O ATOM 46 CB LYS A 4 6.103 3.279 -5.646 1.00 62.13 C ATOM 47 CG LYS A 4 4.941 2.483 -5.077 1.00 65.23 C ATOM 48 CD LYS A 4 4.463 1.420 -6.053 1.00 13.55 C ATOM 49 CE LYS A 4 5.511 0.338 -6.256 1.00 63.32 C ATOM 50 NZ LYS A 4 4.907 -1.023 -6.273 1.00 62.33 N ATOM 0 H LYS A 4 4.799 4.868 -4.283 1.00 54.15 H new ATOM 0 HA LYS A 4 6.602 5.217 -6.433 1.00 51.30 H new ATOM 0 HB2 LYS A 4 6.557 2.713 -6.460 1.00 62.13 H new ATOM 0 HB3 LYS A 4 6.865 3.395 -4.875 1.00 62.13 H new ATOM 0 HG2 LYS A 4 5.245 2.011 -4.143 1.00 65.23 H new ATOM 0 HG3 LYS A 4 4.118 3.157 -4.840 1.00 65.23 H new ATOM 0 HD2 LYS A 4 3.542 0.971 -5.681 1.00 13.55 H new ATOM 0 HD3 LYS A 4 4.227 1.884 -7.011 1.00 13.55 H new ATOM 0 HE2 LYS A 4 6.037 0.514 -7.194 1.00 63.32 H new ATOM 0 HE3 LYS A 4 6.252 0.396 -5.459 1.00 63.32 H new ATOM 0 HZ1 LYS A 4 5.654 -1.733 -6.414 1.00 62.33 H new ATOM 0 HZ2 LYS A 4 4.426 -1.201 -5.368 1.00 62.33 H new ATOM 0 HZ3 LYS A 4 4.218 -1.087 -7.049 1.00 62.33 H new ATOM 64 N ASN A 5 3.554 4.226 -7.201 1.00 71.22 N ATOM 65 CA ASN A 5 2.618 4.063 -8.308 1.00 33.25 C ATOM 66 C ASN A 5 2.344 5.400 -8.990 1.00 61.41 C ATOM 67 O ASN A 5 2.181 5.465 -10.209 1.00 21.23 O ATOM 68 CB ASN A 5 1.306 3.455 -7.807 1.00 73.14 C ATOM 69 CG ASN A 5 1.512 2.118 -7.122 1.00 3.01 C ATOM 70 OD1 ASN A 5 1.407 2.110 -5.798 1.00 51.12 O flip ATOM 71 ND2 ASN A 5 1.763 1.105 -7.775 1.00 64.41 N flip ATOM 0 H ASN A 5 3.142 4.097 -6.277 1.00 71.22 H new ATOM 0 HA ASN A 5 3.069 3.389 -9.037 1.00 33.25 H new ATOM 0 HB2 ASN A 5 0.830 4.147 -7.112 1.00 73.14 H new ATOM 0 HB3 ASN A 5 0.623 3.328 -8.647 1.00 73.14 H new ATOM 0 HD21 ASN A 5 1.834 1.158 -8.791 1.00 64.41 H new ATOM 0 HD22 ASN A 5 1.900 0.213 -7.300 1.00 64.41 H new ATOM 78 N PHE A 6 2.296 6.464 -8.196 1.00 53.11 N ATOM 79 CA PHE A 6 2.042 7.800 -8.723 1.00 33.10 C ATOM 80 C PHE A 6 3.254 8.323 -9.487 1.00 65.12 C ATOM 81 O PHE A 6 3.135 8.781 -10.623 1.00 51.15 O ATOM 82 CB PHE A 6 1.688 8.761 -7.586 1.00 71.11 C ATOM 83 CG PHE A 6 1.773 10.209 -7.977 1.00 33.33 C ATOM 84 CD1 PHE A 6 0.908 10.737 -8.922 1.00 61.52 C ATOM 85 CD2 PHE A 6 2.716 11.042 -7.398 1.00 64.02 C ATOM 86 CE1 PHE A 6 0.985 12.068 -9.284 1.00 14.21 C ATOM 87 CE2 PHE A 6 2.797 12.375 -7.756 1.00 24.33 C ATOM 88 CZ PHE A 6 1.930 12.889 -8.699 1.00 75.41 C ATOM 0 H PHE A 6 2.430 6.427 -7.185 1.00 53.11 H new ATOM 0 HA PHE A 6 1.200 7.737 -9.412 1.00 33.10 H new ATOM 0 HB2 PHE A 6 0.677 8.545 -7.240 1.00 71.11 H new ATOM 0 HB3 PHE A 6 2.358 8.580 -6.746 1.00 71.11 H new ATOM 0 HD1 PHE A 6 0.165 10.101 -9.381 1.00 61.52 H new ATOM 0 HD2 PHE A 6 3.396 10.646 -6.658 1.00 64.02 H new ATOM 0 HE1 PHE A 6 0.307 12.467 -10.024 1.00 14.21 H new ATOM 0 HE2 PHE A 6 3.538 13.014 -7.298 1.00 24.33 H new ATOM 0 HZ PHE A 6 1.990 13.930 -8.979 1.00 75.41 H new ATOM 98 N TRP A 7 4.420 8.251 -8.855 1.00 1.10 N ATOM 99 CA TRP A 7 5.655 8.718 -9.475 1.00 24.24 C ATOM 100 C TRP A 7 5.835 8.106 -10.860 1.00 15.04 C ATOM 101 O TRP A 7 6.124 8.810 -11.827 1.00 0.44 O ATOM 102 CB TRP A 7 6.855 8.372 -8.591 1.00 64.35 C ATOM 103 CG TRP A 7 7.369 9.539 -7.804 1.00 23.32 C ATOM 104 CD1 TRP A 7 7.438 9.643 -6.444 1.00 12.12 C ATOM 105 CD2 TRP A 7 7.884 10.767 -8.329 1.00 24.01 C ATOM 106 NE1 TRP A 7 7.964 10.862 -6.092 1.00 5.51 N ATOM 107 CE2 TRP A 7 8.248 11.570 -7.230 1.00 55.11 C ATOM 108 CE3 TRP A 7 8.076 11.266 -9.620 1.00 62.21 C ATOM 109 CZ2 TRP A 7 8.789 12.843 -7.386 1.00 3.22 C ATOM 110 CZ3 TRP A 7 8.614 12.530 -9.773 1.00 33.41 C ATOM 111 CH2 TRP A 7 8.966 13.306 -8.661 1.00 51.42 C ATOM 0 H TRP A 7 4.536 7.874 -7.914 1.00 1.10 H new ATOM 0 HA TRP A 7 5.591 9.801 -9.583 1.00 24.24 H new ATOM 0 HB2 TRP A 7 6.573 7.575 -7.903 1.00 64.35 H new ATOM 0 HB3 TRP A 7 7.658 7.983 -9.217 1.00 64.35 H new ATOM 0 HD1 TRP A 7 7.125 8.879 -5.748 1.00 12.12 H new ATOM 0 HE1 TRP A 7 8.118 11.187 -5.138 1.00 5.51 H new ATOM 0 HE3 TRP A 7 7.809 10.674 -10.483 1.00 62.21 H new ATOM 0 HZ2 TRP A 7 9.060 13.444 -6.530 1.00 3.22 H new ATOM 0 HZ3 TRP A 7 8.766 12.926 -10.766 1.00 33.41 H new ATOM 0 HH2 TRP A 7 9.386 14.289 -8.813 1.00 51.42 H new ATOM 122 N SER A 8 5.660 6.791 -10.948 1.00 44.22 N ATOM 123 CA SER A 8 5.807 6.085 -12.215 1.00 73.53 C ATOM 124 C SER A 8 4.709 6.491 -13.194 1.00 43.41 C ATOM 125 O SER A 8 4.919 6.509 -14.407 1.00 21.31 O ATOM 126 CB SER A 8 5.768 4.572 -11.987 1.00 55.25 C ATOM 127 OG SER A 8 5.000 3.925 -12.988 1.00 12.52 O ATOM 0 H SER A 8 5.417 6.194 -10.158 1.00 44.22 H new ATOM 0 HA SER A 8 6.771 6.357 -12.644 1.00 73.53 H new ATOM 0 HB2 SER A 8 6.783 4.174 -11.989 1.00 55.25 H new ATOM 0 HB3 SER A 8 5.345 4.360 -11.005 1.00 55.25 H new ATOM 0 HG SER A 8 4.858 2.988 -12.737 1.00 12.52 H new ATOM 133 N SER A 9 3.538 6.818 -12.658 1.00 11.25 N ATOM 134 CA SER A 9 2.405 7.221 -13.483 1.00 2.55 C ATOM 135 C SER A 9 2.665 8.574 -14.138 1.00 41.25 C ATOM 136 O SER A 9 1.971 8.966 -15.078 1.00 31.34 O ATOM 137 CB SER A 9 1.131 7.288 -12.639 1.00 34.42 C ATOM 138 OG SER A 9 -0.025 7.261 -13.458 1.00 53.22 O ATOM 0 H SER A 9 3.349 6.812 -11.656 1.00 11.25 H new ATOM 0 HA SER A 9 2.275 6.475 -14.267 1.00 2.55 H new ATOM 0 HB2 SER A 9 1.107 6.449 -11.943 1.00 34.42 H new ATOM 0 HB3 SER A 9 1.135 8.199 -12.040 1.00 34.42 H new ATOM 0 HG SER A 9 -0.826 7.303 -12.895 1.00 53.22 H new ATOM 144 N LEU A 10 3.670 9.284 -13.637 1.00 52.12 N ATOM 145 CA LEU A 10 4.023 10.594 -14.173 1.00 63.03 C ATOM 146 C LEU A 10 4.960 10.458 -15.369 1.00 45.11 C ATOM 147 O LEU A 10 4.738 11.065 -16.417 1.00 33.41 O ATOM 148 CB LEU A 10 4.682 11.450 -13.090 1.00 34.34 C ATOM 149 CG LEU A 10 3.837 11.721 -11.844 1.00 5.22 C ATOM 150 CD1 LEU A 10 4.730 11.997 -10.644 1.00 22.42 C ATOM 151 CD2 LEU A 10 2.890 12.888 -12.085 1.00 63.52 C ATOM 0 H LEU A 10 4.255 8.975 -12.861 1.00 52.12 H new ATOM 0 HA LEU A 10 3.107 11.082 -14.505 1.00 63.03 H new ATOM 0 HB2 LEU A 10 5.605 10.961 -12.779 1.00 34.34 H new ATOM 0 HB3 LEU A 10 4.961 12.407 -13.531 1.00 34.34 H new ATOM 0 HG LEU A 10 3.241 10.833 -11.632 1.00 5.22 H new ATOM 0 HD11 LEU A 10 4.112 12.188 -9.767 1.00 22.42 H new ATOM 0 HD12 LEU A 10 5.367 11.132 -10.458 1.00 22.42 H new ATOM 0 HD13 LEU A 10 5.352 12.869 -10.846 1.00 22.42 H new ATOM 0 HD21 LEU A 10 2.297 13.066 -11.188 1.00 63.52 H new ATOM 0 HD22 LEU A 10 3.467 13.782 -12.322 1.00 63.52 H new ATOM 0 HD23 LEU A 10 2.227 12.653 -12.918 1.00 63.52 H new ATOM 163 N ARG A 11 6.008 9.657 -15.205 1.00 70.33 N ATOM 164 CA ARG A 11 6.978 9.440 -16.272 1.00 4.25 C ATOM 165 C ARG A 11 6.281 9.041 -17.569 1.00 30.55 C ATOM 166 O ARG A 11 6.761 9.339 -18.662 1.00 64.22 O ATOM 167 CB ARG A 11 7.982 8.359 -15.865 1.00 54.03 C ATOM 168 CG ARG A 11 7.557 6.954 -16.262 1.00 43.52 C ATOM 169 CD ARG A 11 8.393 5.899 -15.554 1.00 55.31 C ATOM 170 NE ARG A 11 7.569 4.820 -15.015 1.00 50.31 N ATOM 171 CZ ARG A 11 7.118 3.805 -15.744 1.00 4.30 C ATOM 172 NH1 ARG A 11 7.411 3.731 -17.035 1.00 74.11 N ATOM 173 NH2 ARG A 11 6.374 2.862 -15.181 1.00 63.33 N ATOM 0 H ARG A 11 6.207 9.148 -14.344 1.00 70.33 H new ATOM 0 HA ARG A 11 7.511 10.376 -16.440 1.00 4.25 H new ATOM 0 HB2 ARG A 11 8.947 8.580 -16.321 1.00 54.03 H new ATOM 0 HB3 ARG A 11 8.124 8.395 -14.785 1.00 54.03 H new ATOM 0 HG2 ARG A 11 6.504 6.809 -16.020 1.00 43.52 H new ATOM 0 HG3 ARG A 11 7.655 6.834 -17.341 1.00 43.52 H new ATOM 0 HD2 ARG A 11 9.121 5.485 -16.251 1.00 55.31 H new ATOM 0 HD3 ARG A 11 8.955 6.365 -14.745 1.00 55.31 H new ATOM 0 HE ARG A 11 7.327 4.847 -14.025 1.00 50.31 H new ATOM 0 HH11 ARG A 11 7.984 4.454 -17.470 1.00 74.11 H new ATOM 0 HH12 ARG A 11 7.064 2.951 -17.593 1.00 74.11 H new ATOM 0 HH21 ARG A 11 6.148 2.916 -14.188 1.00 63.33 H new ATOM 0 HH22 ARG A 11 6.028 2.083 -15.741 1.00 63.33 H new ATOM 187 N LYS A 12 5.145 8.363 -17.439 1.00 43.20 N ATOM 188 CA LYS A 12 4.380 7.922 -18.599 1.00 41.53 C ATOM 189 C LYS A 12 4.016 9.105 -19.492 1.00 31.42 C ATOM 190 O LYS A 12 3.931 8.971 -20.712 1.00 33.32 O ATOM 191 CB LYS A 12 3.109 7.197 -18.152 1.00 61.22 C ATOM 192 CG LYS A 12 3.379 5.939 -17.344 1.00 50.40 C ATOM 193 CD LYS A 12 2.091 5.211 -16.999 1.00 12.11 C ATOM 194 CE LYS A 12 2.252 4.354 -15.753 1.00 13.13 C ATOM 195 NZ LYS A 12 0.970 4.213 -15.008 1.00 22.45 N ATOM 0 H LYS A 12 4.734 8.107 -16.541 1.00 43.20 H new ATOM 0 HA LYS A 12 5.001 7.234 -19.172 1.00 41.53 H new ATOM 0 HB2 LYS A 12 2.502 7.879 -17.556 1.00 61.22 H new ATOM 0 HB3 LYS A 12 2.522 6.935 -19.032 1.00 61.22 H new ATOM 0 HG2 LYS A 12 4.033 5.275 -17.910 1.00 50.40 H new ATOM 0 HG3 LYS A 12 3.907 6.201 -16.427 1.00 50.40 H new ATOM 0 HD2 LYS A 12 1.293 5.936 -16.842 1.00 12.11 H new ATOM 0 HD3 LYS A 12 1.791 4.583 -17.838 1.00 12.11 H new ATOM 0 HE2 LYS A 12 2.618 3.367 -16.036 1.00 13.13 H new ATOM 0 HE3 LYS A 12 3.004 4.798 -15.101 1.00 13.13 H new ATOM 0 HZ1 LYS A 12 1.121 3.622 -14.166 1.00 22.45 H new ATOM 0 HZ2 LYS A 12 0.633 5.153 -14.716 1.00 22.45 H new ATOM 0 HZ3 LYS A 12 0.259 3.766 -15.622 1.00 22.45 H new ATOM 209 N GLY A 13 3.803 10.263 -18.875 1.00 2.12 N ATOM 210 CA GLY A 13 3.452 11.452 -19.629 1.00 42.03 C ATOM 211 C GLY A 13 4.646 12.350 -19.884 1.00 42.43 C ATOM 212 O GLY A 13 4.673 13.097 -20.863 1.00 15.44 O ATOM 0 H GLY A 13 3.867 10.399 -17.866 1.00 2.12 H new ATOM 0 HA2 GLY A 13 3.013 11.158 -20.582 1.00 42.03 H new ATOM 0 HA3 GLY A 13 2.690 12.011 -19.086 1.00 42.03 H new ATOM 216 N PHE A 14 5.637 12.280 -19.001 1.00 70.15 N ATOM 217 CA PHE A 14 6.839 13.095 -19.134 1.00 54.41 C ATOM 218 C PHE A 14 7.706 12.602 -20.289 1.00 13.41 C ATOM 219 O PHE A 14 8.405 13.385 -20.933 1.00 1.04 O ATOM 220 CB PHE A 14 7.642 13.073 -17.832 1.00 62.23 C ATOM 221 CG PHE A 14 7.366 14.247 -16.937 1.00 31.52 C ATOM 222 CD1 PHE A 14 6.070 14.555 -16.557 1.00 32.24 C ATOM 223 CD2 PHE A 14 8.403 15.042 -16.476 1.00 15.03 C ATOM 224 CE1 PHE A 14 5.812 15.634 -15.732 1.00 40.04 C ATOM 225 CE2 PHE A 14 8.151 16.122 -15.651 1.00 10.20 C ATOM 226 CZ PHE A 14 6.854 16.419 -15.280 1.00 1.31 C ATOM 0 H PHE A 14 5.631 11.667 -18.186 1.00 70.15 H new ATOM 0 HA PHE A 14 6.532 14.119 -19.346 1.00 54.41 H new ATOM 0 HB2 PHE A 14 7.417 12.154 -17.291 1.00 62.23 H new ATOM 0 HB3 PHE A 14 8.705 13.050 -18.071 1.00 62.23 H new ATOM 0 HD1 PHE A 14 5.251 13.945 -16.909 1.00 32.24 H new ATOM 0 HD2 PHE A 14 9.419 14.815 -16.764 1.00 15.03 H new ATOM 0 HE1 PHE A 14 4.797 15.862 -15.442 1.00 40.04 H new ATOM 0 HE2 PHE A 14 8.968 16.733 -15.297 1.00 10.20 H new ATOM 0 HZ PHE A 14 6.655 17.264 -14.637 1.00 1.31 H new ATOM 236 N TYR A 15 7.655 11.300 -20.545 1.00 32.14 N ATOM 237 CA TYR A 15 8.437 10.701 -21.619 1.00 63.12 C ATOM 238 C TYR A 15 7.907 11.130 -22.984 1.00 34.32 C ATOM 239 O TYR A 15 8.654 11.196 -23.960 1.00 52.30 O ATOM 240 CB TYR A 15 8.413 9.176 -21.507 1.00 25.43 C ATOM 241 CG TYR A 15 9.776 8.536 -21.653 1.00 52.33 C ATOM 242 CD1 TYR A 15 10.432 8.526 -22.878 1.00 21.42 C ATOM 243 CD2 TYR A 15 10.407 7.944 -20.567 1.00 21.55 C ATOM 244 CE1 TYR A 15 11.676 7.942 -23.016 1.00 64.13 C ATOM 245 CE2 TYR A 15 11.652 7.359 -20.695 1.00 61.24 C ATOM 246 CZ TYR A 15 12.282 7.360 -21.922 1.00 44.13 C ATOM 247 OH TYR A 15 13.522 6.779 -22.056 1.00 25.22 O ATOM 0 H TYR A 15 7.080 10.639 -20.023 1.00 32.14 H new ATOM 0 HA TYR A 15 9.465 11.050 -21.523 1.00 63.12 H new ATOM 0 HB2 TYR A 15 7.992 8.898 -20.541 1.00 25.43 H new ATOM 0 HB3 TYR A 15 7.749 8.774 -22.272 1.00 25.43 H new ATOM 0 HD1 TYR A 15 9.961 8.982 -23.736 1.00 21.42 H new ATOM 0 HD2 TYR A 15 9.916 7.941 -19.605 1.00 21.55 H new ATOM 0 HE1 TYR A 15 12.172 7.941 -23.976 1.00 64.13 H new ATOM 0 HE2 TYR A 15 12.129 6.904 -19.840 1.00 61.24 H new ATOM 0 HH TYR A 15 13.808 6.416 -21.192 1.00 25.22 H new ATOM 257 N ASP A 16 6.612 11.420 -23.043 1.00 33.11 N ATOM 258 CA ASP A 16 5.979 11.844 -24.287 1.00 2.35 C ATOM 259 C ASP A 16 6.578 13.158 -24.780 1.00 31.20 C ATOM 260 O ASP A 16 6.568 13.446 -25.976 1.00 61.30 O ATOM 261 CB ASP A 16 4.470 11.999 -24.089 1.00 45.53 C ATOM 262 CG ASP A 16 3.774 10.669 -23.880 1.00 41.15 C ATOM 263 OD1 ASP A 16 4.463 9.628 -23.911 1.00 51.20 O ATOM 264 OD2 ASP A 16 2.540 10.669 -23.687 1.00 60.25 O ATOM 0 H ASP A 16 5.980 11.369 -22.244 1.00 33.11 H new ATOM 0 HA ASP A 16 6.162 11.077 -25.040 1.00 2.35 H new ATOM 0 HB2 ASP A 16 4.284 12.642 -23.229 1.00 45.53 H new ATOM 0 HB3 ASP A 16 4.042 12.497 -24.959 1.00 45.53 H new ATOM 269 N GLY A 17 7.098 13.952 -23.849 1.00 42.11 N ATOM 270 CA GLY A 17 7.693 15.226 -24.209 1.00 12.12 C ATOM 271 C GLY A 17 7.448 16.296 -23.163 1.00 62.12 C ATOM 272 O GLY A 17 8.157 17.301 -23.117 1.00 72.24 O ATOM 0 H GLY A 17 7.118 13.736 -22.852 1.00 42.11 H new ATOM 0 HA2 GLY A 17 8.766 15.096 -24.347 1.00 12.12 H new ATOM 0 HA3 GLY A 17 7.286 15.556 -25.165 1.00 12.12 H new ATOM 276 N GLU A 18 6.441 16.080 -22.322 1.00 42.44 N ATOM 277 CA GLU A 18 6.104 17.036 -21.274 1.00 42.43 C ATOM 278 C GLU A 18 7.312 17.316 -20.384 1.00 73.10 C ATOM 279 O GLU A 18 7.423 18.388 -19.790 1.00 20.44 O ATOM 280 CB GLU A 18 4.943 16.510 -20.427 1.00 43.45 C ATOM 281 CG GLU A 18 3.624 16.443 -21.178 1.00 51.31 C ATOM 282 CD GLU A 18 2.643 17.510 -20.731 1.00 23.12 C ATOM 283 OE1 GLU A 18 2.672 18.620 -21.302 1.00 32.11 O ATOM 284 OE2 GLU A 18 1.847 17.234 -19.809 1.00 60.31 O ATOM 0 H GLU A 18 5.845 15.252 -22.346 1.00 42.44 H new ATOM 0 HA GLU A 18 5.802 17.968 -21.751 1.00 42.43 H new ATOM 0 HB2 GLU A 18 5.194 15.515 -20.060 1.00 43.45 H new ATOM 0 HB3 GLU A 18 4.822 17.151 -19.553 1.00 43.45 H new ATOM 0 HG2 GLU A 18 3.812 16.552 -22.246 1.00 51.31 H new ATOM 0 HG3 GLU A 18 3.177 15.460 -21.032 1.00 51.31 H new ATOM 291 N ALA A 19 8.213 16.343 -20.297 1.00 41.32 N ATOM 292 CA ALA A 19 9.413 16.484 -19.481 1.00 51.25 C ATOM 293 C ALA A 19 10.220 17.708 -19.899 1.00 42.55 C ATOM 294 O ALA A 19 10.988 18.257 -19.110 1.00 71.00 O ATOM 295 CB ALA A 19 10.267 15.229 -19.577 1.00 72.54 C ATOM 0 H ALA A 19 8.135 15.449 -20.781 1.00 41.32 H new ATOM 0 HA ALA A 19 9.104 16.621 -18.445 1.00 51.25 H new ATOM 0 HB1 ALA A 19 11.160 15.348 -18.963 1.00 72.54 H new ATOM 0 HB2 ALA A 19 9.695 14.372 -19.223 1.00 72.54 H new ATOM 0 HB3 ALA A 19 10.560 15.066 -20.614 1.00 72.54 H new ATOM 301 N GLY A 20 10.042 18.132 -21.147 1.00 72.23 N ATOM 302 CA GLY A 20 10.761 19.288 -21.648 1.00 44.14 C ATOM 303 C GLY A 20 9.833 20.379 -22.143 1.00 52.31 C ATOM 304 O GLY A 20 10.184 21.559 -22.123 1.00 65.15 O ATOM 0 H GLY A 20 9.412 17.695 -21.820 1.00 72.23 H new ATOM 0 HA2 GLY A 20 11.397 19.687 -20.858 1.00 44.14 H new ATOM 0 HA3 GLY A 20 11.419 18.979 -22.460 1.00 44.14 H new ATOM 308 N ARG A 21 8.645 19.986 -22.590 1.00 34.55 N ATOM 309 CA ARG A 21 7.664 20.939 -23.095 1.00 31.25 C ATOM 310 C ARG A 21 6.996 21.691 -21.947 1.00 73.31 C ATOM 311 O ARG A 21 6.477 22.791 -22.132 1.00 2.32 O ATOM 312 CB ARG A 21 6.605 20.219 -23.932 1.00 21.44 C ATOM 313 CG ARG A 21 6.354 20.866 -25.284 1.00 23.51 C ATOM 314 CD ARG A 21 4.931 20.623 -25.762 1.00 0.52 C ATOM 315 NE ARG A 21 3.978 21.527 -25.123 1.00 41.42 N ATOM 316 CZ ARG A 21 2.662 21.440 -25.282 1.00 22.30 C ATOM 317 NH1 ARG A 21 2.146 20.493 -26.054 1.00 11.50 N ATOM 318 NH2 ARG A 21 1.860 22.299 -24.667 1.00 52.44 N ATOM 0 H ARG A 21 8.338 19.013 -22.613 1.00 34.55 H new ATOM 0 HA ARG A 21 8.186 21.660 -23.724 1.00 31.25 H new ATOM 0 HB2 ARG A 21 6.916 19.186 -24.085 1.00 21.44 H new ATOM 0 HB3 ARG A 21 5.670 20.191 -23.373 1.00 21.44 H new ATOM 0 HG2 ARG A 21 6.538 21.938 -25.215 1.00 23.51 H new ATOM 0 HG3 ARG A 21 7.058 20.468 -26.015 1.00 23.51 H new ATOM 0 HD2 ARG A 21 4.885 20.752 -26.843 1.00 0.52 H new ATOM 0 HD3 ARG A 21 4.649 19.591 -25.552 1.00 0.52 H new ATOM 0 HE ARG A 21 4.343 22.266 -24.522 1.00 41.42 H new ATOM 0 HH11 ARG A 21 2.760 19.830 -26.527 1.00 11.50 H new ATOM 0 HH12 ARG A 21 1.135 20.428 -26.175 1.00 11.50 H new ATOM 0 HH21 ARG A 21 2.254 23.027 -24.071 1.00 52.44 H new ATOM 0 HH22 ARG A 21 0.850 22.231 -24.790 1.00 52.44 H new ATOM 332 N ALA A 22 7.012 21.088 -20.763 1.00 11.03 N ATOM 333 CA ALA A 22 6.409 21.701 -19.586 1.00 22.15 C ATOM 334 C ALA A 22 7.080 23.029 -19.254 1.00 4.42 C ATOM 335 O ALA A 22 6.522 23.853 -18.528 1.00 44.12 O ATOM 336 CB ALA A 22 6.492 20.754 -18.397 1.00 52.41 C ATOM 0 H ALA A 22 7.436 20.176 -20.593 1.00 11.03 H new ATOM 0 HA ALA A 22 5.360 21.899 -19.807 1.00 22.15 H new ATOM 0 HB1 ALA A 22 6.038 21.224 -17.525 1.00 52.41 H new ATOM 0 HB2 ALA A 22 5.961 19.831 -18.629 1.00 52.41 H new ATOM 0 HB3 ALA A 22 7.537 20.528 -18.184 1.00 52.41 H new ATOM 342 N ILE A 23 8.280 23.231 -19.789 1.00 31.44 N ATOM 343 CA ILE A 23 9.026 24.460 -19.549 1.00 21.41 C ATOM 344 C ILE A 23 8.841 25.447 -20.696 1.00 3.41 C ATOM 345 O ILE A 23 9.415 26.537 -20.689 1.00 31.32 O ATOM 346 CB ILE A 23 10.529 24.179 -19.365 1.00 63.13 C ATOM 347 CG1 ILE A 23 10.736 22.954 -18.472 1.00 2.12 C ATOM 348 CG2 ILE A 23 11.227 25.395 -18.776 1.00 1.42 C ATOM 349 CD1 ILE A 23 11.091 21.700 -19.239 1.00 22.41 C ATOM 0 H ILE A 23 8.756 22.559 -20.391 1.00 31.44 H new ATOM 0 HA ILE A 23 8.631 24.895 -18.631 1.00 21.41 H new ATOM 0 HB ILE A 23 10.967 23.971 -20.341 1.00 63.13 H new ATOM 0 HG12 ILE A 23 11.528 23.167 -17.754 1.00 2.12 H new ATOM 0 HG13 ILE A 23 9.826 22.774 -17.899 1.00 2.12 H new ATOM 0 HG21 ILE A 23 12.288 25.181 -18.652 1.00 1.42 H new ATOM 0 HG22 ILE A 23 11.104 26.245 -19.447 1.00 1.42 H new ATOM 0 HG23 ILE A 23 10.789 25.632 -17.806 1.00 1.42 H new ATOM 0 HD11 ILE A 23 11.223 20.872 -18.542 1.00 22.41 H new ATOM 0 HD12 ILE A 23 10.289 21.462 -19.938 1.00 22.41 H new ATOM 0 HD13 ILE A 23 12.017 21.861 -19.791 1.00 22.41 H new ATOM 361 N ARG A 24 8.035 25.060 -21.679 1.00 45.01 N ATOM 362 CA ARG A 24 7.774 25.912 -22.833 1.00 61.21 C ATOM 363 C ARG A 24 9.079 26.389 -23.464 1.00 22.53 C ATOM 364 O ARG A 24 9.377 27.583 -23.470 1.00 23.04 O ATOM 365 CB ARG A 24 6.924 27.116 -22.423 1.00 72.41 C ATOM 366 CG ARG A 24 5.429 26.842 -22.449 1.00 52.41 C ATOM 367 CD ARG A 24 5.050 25.724 -21.490 1.00 41.53 C ATOM 368 NE ARG A 24 5.689 25.882 -20.187 1.00 23.54 N ATOM 369 CZ ARG A 24 5.286 26.755 -19.271 1.00 2.41 C ATOM 370 NH1 ARG A 24 4.250 27.546 -19.515 1.00 44.32 N ATOM 371 NH2 ARG A 24 5.919 26.839 -18.108 1.00 3.12 N ATOM 0 H ARG A 24 7.551 24.162 -21.700 1.00 45.01 H new ATOM 0 HA ARG A 24 7.228 25.324 -23.570 1.00 61.21 H new ATOM 0 HB2 ARG A 24 7.211 27.427 -21.418 1.00 72.41 H new ATOM 0 HB3 ARG A 24 7.144 27.950 -23.090 1.00 72.41 H new ATOM 0 HG2 ARG A 24 4.887 27.750 -22.183 1.00 52.41 H new ATOM 0 HG3 ARG A 24 5.125 26.574 -23.461 1.00 52.41 H new ATOM 0 HD2 ARG A 24 3.968 25.706 -21.363 1.00 41.53 H new ATOM 0 HD3 ARG A 24 5.336 24.764 -21.920 1.00 41.53 H new ATOM 0 HE ARG A 24 6.489 25.289 -19.968 1.00 23.54 H new ATOM 0 HH11 ARG A 24 3.761 27.485 -20.408 1.00 44.32 H new ATOM 0 HH12 ARG A 24 3.942 28.216 -18.810 1.00 44.32 H new ATOM 0 HH21 ARG A 24 6.716 26.233 -17.916 1.00 3.12 H new ATOM 0 HH22 ARG A 24 5.608 27.510 -17.406 1.00 3.12 H new ATOM 385 N ARG A 25 9.853 25.447 -23.993 1.00 23.31 N ATOM 386 CA ARG A 25 11.127 25.770 -24.624 1.00 40.32 C ATOM 387 C ARG A 25 10.918 26.660 -25.846 1.00 73.01 C ATOM 388 O ARG A 25 10.641 26.171 -26.942 1.00 2.33 O ATOM 389 CB ARG A 25 11.858 24.490 -25.032 1.00 24.14 C ATOM 390 CG ARG A 25 12.356 23.671 -23.852 1.00 2.12 C ATOM 391 CD ARG A 25 13.437 22.688 -24.273 1.00 4.05 C ATOM 392 NE ARG A 25 14.694 22.921 -23.566 1.00 30.23 N ATOM 393 CZ ARG A 25 15.727 22.087 -23.610 1.00 2.15 C ATOM 394 NH1 ARG A 25 15.654 20.972 -24.323 1.00 53.11 N ATOM 395 NH2 ARG A 25 16.837 22.368 -22.939 1.00 42.41 N ATOM 0 H ARG A 25 9.620 24.454 -23.997 1.00 23.31 H new ATOM 0 HA ARG A 25 11.735 26.312 -23.900 1.00 40.32 H new ATOM 0 HB2 ARG A 25 11.188 23.875 -25.633 1.00 24.14 H new ATOM 0 HB3 ARG A 25 12.706 24.752 -25.665 1.00 24.14 H new ATOM 0 HG2 ARG A 25 12.748 24.338 -23.084 1.00 2.12 H new ATOM 0 HG3 ARG A 25 11.522 23.128 -23.407 1.00 2.12 H new ATOM 0 HD2 ARG A 25 13.096 21.671 -24.081 1.00 4.05 H new ATOM 0 HD3 ARG A 25 13.604 22.771 -25.347 1.00 4.05 H new ATOM 0 HE ARG A 25 14.783 23.770 -23.008 1.00 30.23 H new ATOM 0 HH11 ARG A 25 14.803 20.752 -24.840 1.00 53.11 H new ATOM 0 HH12 ARG A 25 16.449 20.334 -24.355 1.00 53.11 H new ATOM 0 HH21 ARG A 25 16.897 23.225 -22.389 1.00 42.41 H new ATOM 0 HH22 ARG A 25 17.630 21.727 -22.973 1.00 42.41 H new TER 409 ARG A 25